./iterations/neb0_image06_iter283_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 09:42:55
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 0.469 0.257 0.486- 6 1.64 5 1.65
2 0.588 0.493 0.541- 6 1.66 8 1.67
3 0.245 0.354 0.630- 7 1.64 5 1.65
4 0.330 0.572 0.519- 7 1.64 8 1.76
5 0.322 0.227 0.557- 9 1.48 10 1.49 3 1.65 1 1.65
6 0.608 0.343 0.474- 11 1.48 12 1.49 1 1.64 2 1.66
7 0.271 0.513 0.660- 14 1.48 13 1.49 4 1.64 3 1.64
8 0.494 0.611 0.469- 16 1.47 17 1.52 2 1.67 4 1.76
9 0.343 0.129 0.666- 5 1.48
10 0.239 0.173 0.446- 5 1.49
11 0.637 0.362 0.330- 6 1.48
12 0.718 0.275 0.548- 6 1.49
13 0.146 0.572 0.715- 7 1.49
14 0.379 0.546 0.756- 7 1.48
15 0.409 0.778 0.485-
16 0.472 0.604 0.324- 8 1.47
17 0.597 0.723 0.470- 8 1.52
18 0.342 0.740 0.456-
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)
0.468603340 0.257345400 0.486470440
0.588175040 0.493483080 0.540828990
0.245370200 0.353877210 0.630031150
0.330421740 0.572181250 0.518975520
0.322154800 0.227300730 0.557127210
0.608220800 0.342637320 0.474206290
0.271081940 0.513458790 0.659559080
0.494263780 0.610742330 0.468574890
0.342984230 0.128711890 0.665826320
0.239456680 0.172766340 0.445770740
0.636603190 0.361709380 0.329742190
0.718269160 0.274900500 0.547801580
0.145682020 0.571767370 0.715473640
0.378679550 0.546299500 0.755632290
0.408912670 0.778174700 0.484589020
0.471826630 0.603724460 0.323741890
0.596921260 0.722949470 0.470419360
0.342459080 0.740488510 0.456287790
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)
0.46860334 0.25734540 0.48647044
0.58817504 0.49348308 0.54082899
0.24537020 0.35387721 0.63003115
0.33042174 0.57218125 0.51897552
0.32215480 0.22730073 0.55712721
0.60822080 0.34263732 0.47420629
0.27108194 0.51345879 0.65955908
0.49426378 0.61074233 0.46857489
0.34298423 0.12871189 0.66582632
0.23945668 0.17276634 0.44577074
0.63660319 0.36170938 0.32974219
0.71826916 0.27490050 0.54780158
0.14568202 0.57176737 0.71547364
0.37867955 0.54629950 0.75563229
0.40891267 0.77817470 0.48458902
0.47182663 0.60372446 0.32374189
0.59692126 0.72294947 0.47041936
0.34245908 0.74048851 0.45628779
position of ions in cartesian coordinates (Angst):
4.68603340 2.57345400 4.86470440
5.88175040 4.93483080 5.40828990
2.45370200 3.53877210 6.30031150
3.30421740 5.72181250 5.18975520
3.22154800 2.27300730 5.57127210
6.08220800 3.42637320 4.74206290
2.71081940 5.13458790 6.59559080
4.94263780 6.10742330 4.68574890
3.42984230 1.28711890 6.65826320
2.39456680 1.72766340 4.45770740
6.36603190 3.61709380 3.29742190
7.18269160 2.74900500 5.47801580
1.45682020 5.71767370 7.15473640
3.78679550 5.46299500 7.55632290
4.08912670 7.78174700 4.84589020
4.71826630 6.03724460 3.23741890
5.96921260 7.22949470 4.70419360
3.42459080 7.40488510 4.56287790
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1342
Maximum index for augmentation-charges 4058 (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) : 0.3746105E+03 (-0.1432206E+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 = 1186.10604808
-Hartree energ DENC = -2978.66470216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.73397492
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00354429
eigenvalues EBANDS = -266.29323061
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.61045251 eV
energy without entropy = 374.60690821 energy(sigma->0) = 374.60927108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3686186E+03 (-0.3561337E+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 = 1186.10604808
-Hartree energ DENC = -2978.66470216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.73397492
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00144984
eigenvalues EBANDS = -634.90973357
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5.99185510 eV
energy without entropy = 5.99040526 energy(sigma->0) = 5.99137182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1004056E+03 (-0.9998863E+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 = 1186.10604808
-Hartree energ DENC = -2978.66470216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.73397492
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02748126
eigenvalues EBANDS = -735.34136560
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.41374551 eV
energy without entropy = -94.44122677 energy(sigma->0) = -94.42290593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4662006E+01 (-0.4643349E+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 = 1186.10604808
-Hartree energ DENC = -2978.66470216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.73397492
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02511356
eigenvalues EBANDS = -740.00100342
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.07575103 eV
energy without entropy = -99.10086459 energy(sigma->0) = -99.08412222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9474316E-01 (-0.9468788E-01)
number of electron 50.0000035 magnetization
augmentation part 2.6632241 magnetization
Broyden mixing:
rms(total) = 0.22216E+01 rms(broyden)= 0.22207E+01
rms(prec ) = 0.27244E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1186.10604808
-Hartree energ DENC = -2978.66470216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.73397492
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02512207
eigenvalues EBANDS = -740.09575508
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.17049419 eV
energy without entropy = -99.19561626 energy(sigma->0) = -99.17886821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8388041E+01 (-0.2971003E+01)
number of electron 50.0000027 magnetization
augmentation part 2.0844990 magnetization
Broyden mixing:
rms(total) = 0.11578E+01 rms(broyden)= 0.11574E+01
rms(prec ) = 0.12911E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1758
1.1758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1186.10604808
-Hartree energ DENC = -3079.26434605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.32986360
PAW double counting = 3103.81594140 -3042.12543638
entropy T*S EENTRO = 0.01540073
eigenvalues EBANDS = -636.29507613
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.78245355 eV
energy without entropy = -90.79785429 energy(sigma->0) = -90.78758713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8292806E+00 (-0.1647190E+00)
number of electron 50.0000025 magnetization
augmentation part 2.0059296 magnetization
Broyden mixing:
rms(total) = 0.48116E+00 rms(broyden)= 0.48110E+00
rms(prec ) = 0.58796E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2818
1.1082 1.4555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1186.10604808
-Hartree energ DENC = -3104.68132416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.30610506
PAW double counting = 4705.20137220 -4643.57968287
entropy T*S EENTRO = 0.01595005
eigenvalues EBANDS = -611.95679250
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.95317296 eV
energy without entropy = -89.96912301 energy(sigma->0) = -89.95848964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3875515E+00 (-0.5901469E-01)
number of electron 50.0000026 magnetization
augmentation part 2.0293805 magnetization
Broyden mixing:
rms(total) = 0.15735E+00 rms(broyden)= 0.15734E+00
rms(prec ) = 0.22024E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4636
2.1822 1.1044 1.1044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1186.10604808
-Hartree energ DENC = -3121.32642265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.57549414
PAW double counting = 5468.59854846 -5406.96780807
entropy T*S EENTRO = 0.01671739
eigenvalues EBANDS = -596.20335001
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.56562145 eV
energy without entropy = -89.58233884 energy(sigma->0) = -89.57119391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8577362E-01 (-0.1215433E-01)
number of electron 50.0000026 magnetization
augmentation part 2.0292327 magnetization
Broyden mixing:
rms(total) = 0.43563E-01 rms(broyden)= 0.43543E-01
rms(prec ) = 0.88672E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5283
2.3864 1.0812 1.0812 1.5644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1186.10604808
-Hartree energ DENC = -3137.68333844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54351515
PAW double counting = 5748.66980362 -5687.09169045
entropy T*S EENTRO = 0.01670793
eigenvalues EBANDS = -580.67604491
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.47984782 eV
energy without entropy = -89.49655575 energy(sigma->0) = -89.48541713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1007715E-01 (-0.4206763E-02)
number of electron 50.0000026 magnetization
augmentation part 2.0193401 magnetization
Broyden mixing:
rms(total) = 0.30826E-01 rms(broyden)= 0.30814E-01
rms(prec ) = 0.56035E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6546
2.5030 2.5030 0.9607 1.1532 1.1532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1186.10604808
-Hartree energ DENC = -3146.93972058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90201386
PAW double counting = 5767.19919976 -5705.63232207
entropy T*S EENTRO = 0.01654581
eigenvalues EBANDS = -571.75668673
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.46977067 eV
energy without entropy = -89.48631649 energy(sigma->0) = -89.47528594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4094040E-02 (-0.1216073E-02)
number of electron 50.0000026 magnetization
augmentation part 2.0269440 magnetization
Broyden mixing:
rms(total) = 0.17178E-01 rms(broyden)= 0.17168E-01
rms(prec ) = 0.33095E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5517
2.6737 2.1890 1.0162 1.1630 1.1343 1.1343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1186.10604808
-Hartree energ DENC = -3149.12708256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84507423
PAW double counting = 5680.93027576 -5619.31879371
entropy T*S EENTRO = 0.01673753
eigenvalues EBANDS = -569.56127524
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.47386471 eV
energy without entropy = -89.49060224 energy(sigma->0) = -89.47944389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1217363E-02 (-0.2891253E-03)
number of electron 50.0000026 magnetization
augmentation part 2.0243679 magnetization
Broyden mixing:
rms(total) = 0.96962E-02 rms(broyden)= 0.96943E-02
rms(prec ) = 0.22299E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6641
3.1075 2.5318 1.7263 0.9446 1.1035 1.1176 1.1176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1186.10604808
-Hartree energ DENC = -3151.53822892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94354984
PAW double counting = 5705.76094739 -5644.15529586
entropy T*S EENTRO = 0.01672737
eigenvalues EBANDS = -567.24398118
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.47508207 eV
energy without entropy = -89.49180944 energy(sigma->0) = -89.48065786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 609
total energy-change (2. order) :-0.4758554E-02 (-0.2917615E-03)
number of electron 50.0000026 magnetization
augmentation part 2.0238734 magnetization
Broyden mixing:
rms(total) = 0.79897E-02 rms(broyden)= 0.79849E-02
rms(prec ) = 0.13523E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6502
3.2625 2.3443 2.3443 0.9455 1.1408 1.1408 1.0117 1.0117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1186.10604808
-Hartree energ DENC = -3153.61105676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95668624
PAW double counting = 5696.07068581 -5634.45358157
entropy T*S EENTRO = 0.01679728
eigenvalues EBANDS = -565.20057091
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.47984063 eV
energy without entropy = -89.49663791 energy(sigma->0) = -89.48543972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.1927157E-02 (-0.5748597E-04)
number of electron 50.0000026 magnetization
augmentation part 2.0243755 magnetization
Broyden mixing:
rms(total) = 0.38632E-02 rms(broyden)= 0.38616E-02
rms(prec ) = 0.82280E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7895
4.7275 2.5399 2.3348 0.9160 1.0639 1.1762 1.1762 1.0857 1.0857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1186.10604808
-Hartree energ DENC = -3154.16368781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96743076
PAW double counting = 5699.91363971 -5638.29748907
entropy T*S EENTRO = 0.01682191
eigenvalues EBANDS = -564.65968256
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.48176779 eV
energy without entropy = -89.49858969 energy(sigma->0) = -89.48737509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.3167876E-02 (-0.7007815E-04)
number of electron 50.0000026 magnetization
augmentation part 2.0232787 magnetization
Broyden mixing:
rms(total) = 0.32703E-02 rms(broyden)= 0.32672E-02
rms(prec ) = 0.54002E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8248
5.5609 2.7477 2.1533 1.6753 1.1143 1.1143 0.9266 0.9266 1.0146 1.0146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1186.10604808
-Hartree energ DENC = -3154.78670101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97288760
PAW double counting = 5703.14640586 -5641.53314279
entropy T*S EENTRO = 0.01678222
eigenvalues EBANDS = -564.04236682
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.48493566 eV
energy without entropy = -89.50171788 energy(sigma->0) = -89.49052974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.1567053E-02 (-0.1445212E-04)
number of electron 50.0000026 magnetization
augmentation part 2.0236905 magnetization
Broyden mixing:
rms(total) = 0.16825E-02 rms(broyden)= 0.16822E-02
rms(prec ) = 0.29984E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9505
6.5147 3.0300 2.5190 1.9393 1.0920 1.0920 1.1428 1.1428 1.1230 0.9302
0.9302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1186.10604808
-Hartree energ DENC = -3154.76603375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96290106
PAW double counting = 5701.56604722 -5639.95155732
entropy T*S EENTRO = 0.01681007
eigenvalues EBANDS = -564.05586928
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.48650271 eV
energy without entropy = -89.50331278 energy(sigma->0) = -89.49210607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.1215603E-02 (-0.2446048E-04)
number of electron 50.0000026 magnetization
augmentation part 2.0240872 magnetization
Broyden mixing:
rms(total) = 0.18275E-02 rms(broyden)= 0.18261E-02
rms(prec ) = 0.24572E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9343
6.8048 3.2430 2.4125 2.1907 1.0457 1.0457 1.3306 1.0838 1.0838 0.9173
1.0270 1.0270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1186.10604808
-Hartree energ DENC = -3154.78727638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96066298
PAW double counting = 5702.40786491 -5640.79304810
entropy T*S EENTRO = 0.01682376
eigenvalues EBANDS = -564.03394476
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.48771832 eV
energy without entropy = -89.50454208 energy(sigma->0) = -89.49332624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2913700E-03 (-0.4569129E-05)
number of electron 50.0000026 magnetization
augmentation part 2.0237643 magnetization
Broyden mixing:
rms(total) = 0.10525E-02 rms(broyden)= 0.10521E-02
rms(prec ) = 0.13804E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9521
7.2387 3.7511 2.5863 2.1742 1.6413 1.0632 1.0632 1.0775 1.0775 0.9724
0.9724 0.8998 0.8593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1186.10604808
-Hartree energ DENC = -3154.76833843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95998977
PAW double counting = 5702.14145397 -5640.52685904
entropy T*S EENTRO = 0.01679113
eigenvalues EBANDS = -564.05224637
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.48800969 eV
energy without entropy = -89.50480082 energy(sigma->0) = -89.49360673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.9574728E-04 (-0.1949695E-05)
number of electron 50.0000026 magnetization
augmentation part 2.0237262 magnetization
Broyden mixing:
rms(total) = 0.56955E-03 rms(broyden)= 0.56922E-03
rms(prec ) = 0.78564E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9604
7.5105 4.0712 2.6554 2.1622 1.8187 1.1388 1.1388 0.9687 0.9549 0.9549
1.0663 1.0663 0.9693 0.9693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1186.10604808
-Hartree energ DENC = -3154.76514729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95999467
PAW double counting = 5702.10131310 -5640.48657895
entropy T*S EENTRO = 0.01678981
eigenvalues EBANDS = -564.05567606
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.48810543 eV
energy without entropy = -89.50489525 energy(sigma->0) = -89.49370204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.7085655E-04 (-0.1355637E-05)
number of electron 50.0000026 magnetization
augmentation part 2.0237147 magnetization
Broyden mixing:
rms(total) = 0.38334E-03 rms(broyden)= 0.38294E-03
rms(prec ) = 0.52766E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9866
7.7363 4.4843 2.6106 2.6106 1.7550 1.0842 1.0842 1.0352 1.0352 1.2864
1.1496 1.1496 0.9533 0.9121 0.9121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1186.10604808
-Hartree energ DENC = -3154.75974006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96017535
PAW double counting = 5702.00397277 -5640.38942840
entropy T*S EENTRO = 0.01679953
eigenvalues EBANDS = -564.06115475
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.48817629 eV
energy without entropy = -89.50497582 energy(sigma->0) = -89.49377613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.4259790E-04 (-0.6322090E-06)
number of electron 50.0000026 magnetization
augmentation part 2.0237050 magnetization
Broyden mixing:
rms(total) = 0.26801E-03 rms(broyden)= 0.26790E-03
rms(prec ) = 0.35246E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9701
7.8515 4.6217 2.6961 2.6961 1.7363 1.7363 1.0379 1.0379 1.0535 1.0535
1.1249 1.1249 0.9632 0.9632 0.9126 0.9126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1186.10604808
-Hartree energ DENC = -3154.74512874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95937677
PAW double counting = 5701.39643041 -5639.78166487
entropy T*S EENTRO = 0.01680810
eigenvalues EBANDS = -564.07523984
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.48821889 eV
energy without entropy = -89.50502699 energy(sigma->0) = -89.49382159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1180718E-04 (-0.3176043E-06)
number of electron 50.0000026 magnetization
augmentation part 2.0237670 magnetization
Broyden mixing:
rms(total) = 0.23890E-03 rms(broyden)= 0.23879E-03
rms(prec ) = 0.30313E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9517
7.8877 4.7227 2.7179 2.7179 2.0569 1.6795 1.1599 1.1599 1.1057 1.1057
1.0887 1.0887 1.0227 1.0227 0.8789 0.8789 0.8846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1186.10604808
-Hartree energ DENC = -3154.74095336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95912178
PAW double counting = 5701.35788083 -5639.74293236
entropy T*S EENTRO = 0.01680580
eigenvalues EBANDS = -564.07935266
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.48823070 eV
energy without entropy = -89.50503649 energy(sigma->0) = -89.49383263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 425
total energy-change (2. order) :-0.5564331E-05 (-0.1293918E-06)
number of electron 50.0000026 magnetization
augmentation part 2.0237670 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1186.10604808
-Hartree energ DENC = -3154.74842904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95954851
PAW double counting = 5701.54167218 -5639.92679685
entropy T*S EENTRO = 0.01679802
eigenvalues EBANDS = -564.07222835
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.48823626 eV
energy without entropy = -89.50503428 energy(sigma->0) = -89.49383560
--------------------------------------------------------------------------------------------------------
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 -79.7036 2 -79.5774 3 -79.7117 4 -79.4396 5 -93.1407
6 -93.1022 7 -93.0238 8 -93.4127 9 -39.5653 10 -39.6132
11 -39.6750 12 -39.7572 13 -39.8329 14 -39.5201 15 -41.3732
16 -39.6105 17 -39.6443 18 -41.5641
E-fermi : -5.6084 XC(G=0): -2.5495 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2584 2.00000
2 -23.7782 2.00000
3 -23.6099 2.00000
4 -23.0931 2.00000
5 -14.1644 2.00000
6 -13.3446 2.00000
7 -12.7902 2.00000
8 -11.3683 2.00000
9 -10.6138 2.00000
10 -10.0964 2.00000
11 -9.7871 2.00000
12 -9.3605 2.00000
13 -9.0654 2.00000
14 -8.6773 2.00000
15 -8.5013 2.00000
16 -8.3072 2.00000
17 -7.9468 2.00000
18 -7.7276 2.00000
19 -7.3260 2.00000
20 -7.0162 2.00000
21 -6.7222 2.00000
22 -6.4137 2.00000
23 -6.2878 2.00002
24 -5.9980 2.01886
25 -5.7667 1.97550
26 -0.2858 -0.00000
27 0.0541 0.00000
28 0.4165 0.00000
29 0.5060 0.00000
30 0.7246 0.00000
31 1.0180 0.00000
32 1.3811 0.00000
33 1.5625 0.00000
34 1.6834 0.00000
35 1.7764 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2590 2.00000
2 -23.7785 2.00000
3 -23.6103 2.00000
4 -23.0936 2.00000
5 -14.1646 2.00000
6 -13.3448 2.00000
7 -12.7905 2.00000
8 -11.3684 2.00000
9 -10.6141 2.00000
10 -10.0965 2.00000
11 -9.7874 2.00000
12 -9.3592 2.00000
13 -9.0704 2.00000
14 -8.6784 2.00000
15 -8.5022 2.00000
16 -8.3047 2.00000
17 -7.9476 2.00000
18 -7.7283 2.00000
19 -7.3263 2.00000
20 -7.0177 2.00000
21 -6.7228 2.00000
22 -6.4149 2.00000
23 -6.2885 2.00002
24 -5.9985 2.01870
25 -5.7685 1.98041
26 -0.2757 0.00000
27 0.1108 0.00000
28 0.3879 0.00000
29 0.6486 0.00000
30 0.7334 0.00000
31 0.9773 0.00000
32 1.2192 0.00000
33 1.6055 0.00000
34 1.6893 0.00000
35 1.7291 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2589 2.00000
2 -23.7787 2.00000
3 -23.6104 2.00000
4 -23.0935 2.00000
5 -14.1622 2.00000
6 -13.3498 2.00000
7 -12.7910 2.00000
8 -11.3607 2.00000
9 -10.6097 2.00000
10 -10.1064 2.00000
11 -9.7878 2.00000
12 -9.3723 2.00000
13 -9.0642 2.00000
14 -8.6812 2.00000
15 -8.4908 2.00000
16 -8.2959 2.00000
17 -7.9516 2.00000
18 -7.7284 2.00000
19 -7.3284 2.00000
20 -7.0188 2.00000
21 -6.7200 2.00000
22 -6.4136 2.00000
23 -6.2953 2.00001
24 -5.9995 2.01843
25 -5.7690 1.98163
26 -0.2579 0.00000
27 0.1928 0.00000
28 0.4122 0.00000
29 0.5686 0.00000
30 0.8519 0.00000
31 0.9606 0.00000
32 1.0733 0.00000
33 1.3060 0.00000
34 1.7201 0.00000
35 1.8531 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2589 2.00000
2 -23.7786 2.00000
3 -23.6104 2.00000
4 -23.0936 2.00000
5 -14.1647 2.00000
6 -13.3447 2.00000
7 -12.7905 2.00000
8 -11.3687 2.00000
9 -10.6143 2.00000
10 -10.0965 2.00000
11 -9.7877 2.00000
12 -9.3609 2.00000
13 -9.0656 2.00000
14 -8.6781 2.00000
15 -8.5018 2.00000
16 -8.3075 2.00000
17 -7.9476 2.00000
18 -7.7283 2.00000
19 -7.3266 2.00000
20 -7.0173 2.00000
21 -6.7228 2.00000
22 -6.4129 2.00000
23 -6.2897 2.00002
24 -5.9990 2.01856
25 -5.7683 1.97990
26 -0.2864 -0.00000
27 0.0993 0.00000
28 0.5162 0.00000
29 0.5322 0.00000
30 0.6711 0.00000
31 0.8807 0.00000
32 1.3338 0.00000
33 1.5062 0.00000
34 1.6378 0.00000
35 1.8392 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2588 2.00000
2 -23.7787 2.00000
3 -23.6105 2.00000
4 -23.0935 2.00000
5 -14.1621 2.00000
6 -13.3498 2.00000
7 -12.7910 2.00000
8 -11.3604 2.00000
9 -10.6095 2.00000
10 -10.1061 2.00000
11 -9.7878 2.00000
12 -9.3705 2.00000
13 -9.0689 2.00000
14 -8.6817 2.00000
15 -8.4910 2.00000
16 -8.2931 2.00000
17 -7.9517 2.00000
18 -7.7281 2.00000
19 -7.3280 2.00000
20 -7.0190 2.00000
21 -6.7199 2.00000
22 -6.4141 2.00000
23 -6.2955 2.00001
24 -5.9995 2.01842
25 -5.7699 1.98375
26 -0.2566 0.00000
27 0.3152 0.00000
28 0.3701 0.00000
29 0.6829 0.00000
30 0.7859 0.00000
31 1.0158 0.00000
32 1.2089 0.00000
33 1.3267 0.00000
34 1.4248 0.00000
35 1.6838 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2587 2.00000
2 -23.7787 2.00000
3 -23.6104 2.00000
4 -23.0935 2.00000
5 -14.1622 2.00000
6 -13.3498 2.00000
7 -12.7909 2.00000
8 -11.3607 2.00000
9 -10.6097 2.00000
10 -10.1062 2.00000
11 -9.7881 2.00000
12 -9.3722 2.00000
13 -9.0641 2.00000
14 -8.6812 2.00000
15 -8.4908 2.00000
16 -8.2956 2.00000
17 -7.9516 2.00000
18 -7.7282 2.00000
19 -7.3284 2.00000
20 -7.0187 2.00000
21 -6.7198 2.00000
22 -6.4122 2.00000
23 -6.2964 2.00001
24 -6.0000 2.01828
25 -5.7697 1.98344
26 -0.2722 0.00000
27 0.2414 0.00000
28 0.5437 0.00000
29 0.5740 0.00000
30 0.8213 0.00000
31 0.9074 0.00000
32 1.0994 0.00000
33 1.2608 0.00000
34 1.5892 0.00000
35 1.6430 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2589 2.00000
2 -23.7785 2.00000
3 -23.6103 2.00000
4 -23.0936 2.00000
5 -14.1646 2.00000
6 -13.3448 2.00000
7 -12.7905 2.00000
8 -11.3684 2.00000
9 -10.6140 2.00000
10 -10.0964 2.00000
11 -9.7876 2.00000
12 -9.3591 2.00000
13 -9.0704 2.00000
14 -8.6784 2.00000
15 -8.5022 2.00000
16 -8.3047 2.00000
17 -7.9474 2.00000
18 -7.7280 2.00000
19 -7.3261 2.00000
20 -7.0177 2.00000
21 -6.7228 2.00000
22 -6.4134 2.00000
23 -6.2894 2.00002
24 -5.9992 2.01852
25 -5.7693 1.98234
26 -0.2892 -0.00000
27 0.1353 0.00000
28 0.4639 0.00000
29 0.6805 0.00000
30 0.7812 0.00000
31 0.9342 0.00000
32 1.2965 0.00000
33 1.4190 0.00000
34 1.5438 0.00000
35 1.6701 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2585 2.00000
2 -23.7782 2.00000
3 -23.6100 2.00000
4 -23.0932 2.00000
5 -14.1619 2.00000
6 -13.3496 2.00000
7 -12.7909 2.00000
8 -11.3601 2.00000
9 -10.6090 2.00000
10 -10.1058 2.00000
11 -9.7877 2.00000
12 -9.3701 2.00000
13 -9.0686 2.00000
14 -8.6813 2.00000
15 -8.4907 2.00000
16 -8.2924 2.00000
17 -7.9513 2.00000
18 -7.7275 2.00000
19 -7.3274 2.00000
20 -7.0185 2.00000
21 -6.7194 2.00000
22 -6.4121 2.00000
23 -6.2955 2.00001
24 -5.9993 2.01848
25 -5.7702 1.98465
26 -0.2768 0.00000
27 0.3350 0.00000
28 0.4459 0.00000
29 0.7005 0.00000
30 0.8646 0.00000
31 0.9876 0.00000
32 1.2650 0.00000
33 1.3674 0.00000
34 1.4650 0.00000
35 1.4950 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
13.683 -16.766 -0.028 -0.028 0.001 0.035 0.036 -0.001
-16.766 20.573 0.035 0.036 -0.001 -0.045 -0.046 0.001
-0.028 0.035 -10.254 0.007 -0.051 12.667 -0.009 0.068
-0.028 0.036 0.007 -10.239 0.043 -0.009 12.647 -0.057
0.001 -0.001 -0.051 0.043 -10.362 0.068 -0.057 12.811
0.035 -0.045 12.667 -0.009 0.068 -15.568 0.012 -0.092
0.036 -0.046 -0.009 12.647 -0.057 0.012 -15.541 0.077
-0.001 0.001 0.068 -0.057 12.811 -0.092 0.077 -15.762
total augmentation occupancy for first ion, spin component: 1
3.008 0.572 0.096 0.093 -0.002 0.039 0.038 -0.001
0.572 0.139 0.090 0.092 -0.004 0.018 0.017 -0.001
0.096 0.090 2.270 -0.029 0.116 0.281 -0.012 0.072
0.093 0.092 -0.029 2.253 -0.069 -0.012 0.264 -0.056
-0.002 -0.004 0.116 -0.069 2.483 0.073 -0.056 0.429
0.039 0.018 0.281 -0.012 0.073 0.040 -0.004 0.021
0.038 0.017 -0.012 0.264 -0.056 -0.004 0.036 -0.016
-0.001 -0.001 0.072 -0.056 0.429 0.021 -0.016 0.082
------------------------ 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 688.51626 1116.56486 -618.97721 44.99075 -31.70007 -487.86163
Hartree 1275.37344 1602.34850 277.03470 23.26536 -31.05546 -317.98684
E(xc) -204.03887 -203.81659 -205.02119 0.00722 0.01271 -0.37548
Local -2533.49837 -3282.87325 -251.84784 -66.87142 66.74035 793.29527
n-local 16.19479 13.52337 17.21938 0.99287 -0.57394 0.05107
augment 6.72386 7.21584 7.64634 -0.15910 -0.19337 0.39390
Kinetic 736.41729 741.89238 764.43564 -3.48720 -4.94128 13.31688
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.7785429 2.3881479 -1.9771220 -1.2615240 -1.7110531 0.8331707
in kB -10.8604277 3.8262365 -3.1677000 -2.0211852 -2.7414105 1.3348873
external PRESSURE = -3.4006304 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
-----------------------------------------------------------------------------------------------
-.461E+02 0.179E+03 0.918E+02 0.464E+02 -.190E+03 -.103E+03 -.472E+00 0.114E+02 0.119E+02 -.220E-04 -.296E-03 -.111E-04
-.202E+03 -.713E+02 -.967E+02 0.217E+03 0.784E+02 0.121E+03 -.146E+02 -.737E+01 -.247E+02 0.104E-04 -.251E-05 -.331E-03
0.189E+03 0.859E+02 -.114E+03 -.209E+03 -.927E+02 0.122E+03 0.198E+02 0.664E+01 -.766E+01 0.107E-03 -.185E-03 0.220E-03
0.133E+03 -.128E+03 0.855E+02 -.145E+03 0.132E+03 -.106E+03 0.130E+02 -.397E+01 0.208E+02 0.332E-03 0.166E-03 0.204E-03
0.775E+02 0.162E+03 -.294E+01 -.789E+02 -.166E+03 0.346E+01 0.155E+01 0.412E+01 -.620E+00 -.113E-03 -.230E-03 0.126E-03
-.169E+03 0.781E+02 0.668E+02 0.172E+03 -.780E+02 -.683E+02 -.236E+01 -.183E-01 0.175E+01 0.253E-03 -.936E-04 -.156E-03
0.945E+02 -.884E+02 -.160E+03 -.919E+02 0.906E+02 0.162E+03 -.228E+01 -.230E+01 -.190E+01 -.823E-04 -.107E-03 0.486E-03
-.567E+02 -.146E+03 0.815E+02 0.627E+02 0.145E+03 -.893E+02 -.638E+01 0.666E+00 0.761E+01 0.235E-03 0.260E-03 -.264E-03
0.143E+01 0.411E+02 -.351E+02 -.961E+00 -.434E+02 0.375E+02 -.441E+00 0.210E+01 -.236E+01 -.682E-05 -.320E-04 0.240E-05
0.328E+02 0.295E+02 0.334E+02 -.347E+02 -.306E+02 -.357E+02 0.172E+01 0.117E+01 0.239E+01 0.277E-04 -.350E-04 0.400E-05
-.256E+02 0.497E+01 0.514E+02 0.263E+02 -.468E+01 -.545E+02 -.593E+00 -.429E+00 0.311E+01 0.236E-04 -.160E-04 -.382E-04
-.432E+02 0.260E+02 -.159E+02 0.455E+02 -.275E+02 0.175E+02 -.237E+01 0.144E+01 -.159E+01 0.222E-04 -.471E-06 -.851E-05
0.407E+02 -.235E+02 -.282E+02 -.434E+02 0.247E+02 0.290E+02 0.263E+01 -.122E+01 -.129E+01 0.707E-05 -.449E-05 0.693E-04
-.169E+02 -.183E+02 -.529E+02 0.193E+02 0.187E+02 0.554E+02 -.233E+01 -.767E+00 -.203E+01 -.476E-05 0.130E-04 0.589E-04
-.936E+01 -.478E+02 -.120E+01 0.114E+02 0.509E+02 0.201E+01 -.310E+01 -.253E+01 -.158E+01 0.346E-04 0.663E-04 -.302E-04
-.179E+01 -.138E+02 0.573E+02 0.131E+01 0.133E+02 -.610E+02 0.510E+00 0.781E-01 0.323E+01 0.415E-04 0.491E-04 -.370E-04
-.343E+02 -.405E+02 0.727E+01 0.358E+02 0.425E+02 -.666E+01 -.211E+01 -.204E+01 0.151E+00 -.616E-04 0.274E-04 -.557E-04
0.305E+02 -.372E+02 0.239E+02 -.334E+02 0.367E+02 -.250E+02 0.388E+01 0.180E+01 0.141E+01 0.626E-04 0.113E-03 -.419E-04
-----------------------------------------------------------------------------------------------
-.602E+01 -.882E+01 -.856E+01 0.213E-13 -.568E-13 -.107E-13 0.603E+01 0.880E+01 0.856E+01 0.866E-03 -.308E-03 0.197E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68603 2.57345 4.86470 -0.256272 0.088810 0.255978
5.88175 4.93483 5.40829 -0.200253 -0.326006 -0.359381
2.45370 3.53877 6.30031 0.115793 -0.200442 0.094333
3.30422 5.72181 5.18976 1.088425 0.044568 -0.120661
3.22155 2.27301 5.57127 0.123454 -0.307297 -0.105424
6.08221 3.42637 4.74206 -0.020848 0.098504 0.213645
2.71082 5.13459 6.59559 0.276286 -0.172104 0.281418
4.94264 6.10742 4.68575 -0.399641 -0.382650 -0.179191
3.42984 1.28712 6.65826 0.031689 -0.159917 0.030741
2.39457 1.72766 4.45771 -0.122151 0.105832 0.137103
6.36603 3.61709 3.29742 0.079488 -0.135325 -0.085162
7.18269 2.74901 5.47802 -0.042815 -0.013772 -0.020176
1.45682 5.71767 7.15474 -0.072881 -0.006931 -0.440567
3.78680 5.46300 7.55632 0.115501 -0.312009 0.444267
4.08913 7.78175 4.84589 -1.110668 0.657601 -0.767086
4.71827 6.03724 3.23742 0.030166 -0.347521 -0.423868
5.96921 7.22949 4.70419 -0.583900 0.029360 0.765604
3.42459 7.40489 4.56288 0.948628 1.339299 0.278427
-----------------------------------------------------------------------------------
total drift: 0.013677 -0.022589 -0.002586
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.4882362607 eV
energy without entropy= -89.5050342823 energy(sigma->0) = -89.49383560
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.973 0.005 4.212
2 1.249 2.938 0.007 4.194
3 1.239 2.965 0.005 4.209
4 1.249 2.937 0.006 4.191
5 0.671 0.947 0.300 1.919
6 0.676 0.958 0.301 1.935
7 0.675 0.974 0.310 1.959
8 0.665 0.912 0.276 1.853
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.151 0.001 0.000 0.151
14 0.154 0.001 0.000 0.155
15 0.155 0.001 0.000 0.156
16 0.155 0.001 0.000 0.156
17 0.147 0.001 0.000 0.148
18 0.142 0.002 0.000 0.144
--------------------------------------------------
tot 9.17 15.61 1.21 26.00
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.886
User time (sec): 159.002
System time (sec): 0.884
Elapsed time (sec): 160.020
Maximum memory used (kb): 886208.
Average memory used (kb): N/A
Minor page faults: 173847
Major page faults: 0
Voluntary context switches: 2852