iterations/neb0_image03_iter260_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 08:38:26
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 0.457 0.267 0.488- 5 1.64 6 1.64
2 0.537 0.494 0.369- 6 1.64 8 1.65
3 0.304 0.355 0.695- 5 1.64 7 1.64
4 0.308 0.621 0.632- 18 0.97 7 1.65
5 0.324 0.240 0.579- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.586 0.350 0.430- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.254 0.506 0.737- 14 1.48 13 1.49 3 1.64 4 1.65
8 0.564 0.656 0.364- 15 1.48 17 1.49 16 1.50 2 1.65
9 0.341 0.110 0.650- 5 1.49
10 0.206 0.239 0.489- 5 1.49
11 0.644 0.269 0.320- 6 1.48
12 0.683 0.374 0.540- 6 1.49
13 0.105 0.505 0.744- 7 1.49
14 0.317 0.540 0.867- 7 1.48
15 0.434 0.722 0.336- 8 1.48
16 0.661 0.688 0.254- 8 1.50
17 0.622 0.706 0.492- 8 1.49
18 0.263 0.632 0.547- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.457151830 0.267093170 0.487933460
0.537224580 0.493979810 0.368999660
0.303766580 0.354998050 0.694754960
0.307973770 0.620688130 0.631818680
0.324110250 0.239986950 0.579243230
0.585917300 0.349802620 0.429720360
0.253776810 0.505714770 0.737233400
0.564117190 0.656430740 0.363904300
0.341356380 0.110259000 0.649524930
0.205592160 0.238886800 0.488617620
0.644264410 0.269247060 0.319539490
0.682543350 0.373736710 0.540329120
0.104804070 0.504687110 0.743934120
0.317237790 0.539618030 0.866741850
0.433790160 0.721690630 0.335501810
0.661142070 0.687615120 0.254207970
0.622136530 0.705911840 0.492237380
0.263180950 0.632171530 0.546815290
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)
0.45715183 0.26709317 0.48793346
0.53722458 0.49397981 0.36899966
0.30376658 0.35499805 0.69475496
0.30797377 0.62068813 0.63181868
0.32411025 0.23998695 0.57924323
0.58591730 0.34980262 0.42972036
0.25377681 0.50571477 0.73723340
0.56411719 0.65643074 0.36390430
0.34135638 0.11025900 0.64952493
0.20559216 0.23888680 0.48861762
0.64426441 0.26924706 0.31953949
0.68254335 0.37373671 0.54032912
0.10480407 0.50468711 0.74393412
0.31723779 0.53961803 0.86674185
0.43379016 0.72169063 0.33550181
0.66114207 0.68761512 0.25420797
0.62213653 0.70591184 0.49223738
0.26318095 0.63217153 0.54681529
position of ions in cartesian coordinates (Angst):
4.57151830 2.67093170 4.87933460
5.37224580 4.93979810 3.68999660
3.03766580 3.54998050 6.94754960
3.07973770 6.20688130 6.31818680
3.24110250 2.39986950 5.79243230
5.85917300 3.49802620 4.29720360
2.53776810 5.05714770 7.37233400
5.64117190 6.56430740 3.63904300
3.41356380 1.10259000 6.49524930
2.05592160 2.38886800 4.88617620
6.44264410 2.69247060 3.19539490
6.82543350 3.73736710 5.40329120
1.04804070 5.04687110 7.43934120
3.17237790 5.39618030 8.66741850
4.33790160 7.21690630 3.35501810
6.61142070 6.87615120 2.54207970
6.22136530 7.05911840 4.92237380
2.63180950 6.32171530 5.46815290
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1339
Maximum index for augmentation-charges 4068 (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) : 0.3636490E+03 (-0.1432656E+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 = 848.06310985
-Hartree energ DENC = -2642.06054846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81215063
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00902711
eigenvalues EBANDS = -274.89953973
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.64901740 eV
energy without entropy = 363.63999029 energy(sigma->0) = 363.64600836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3630182E+03 (-0.3525213E+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 = 848.06310985
-Hartree energ DENC = -2642.06054846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81215063
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145064
eigenvalues EBANDS = -637.91012577
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.63085489 eV
energy without entropy = 0.62940425 energy(sigma->0) = 0.63037134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9672550E+02 (-0.9642776E+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 = 848.06310985
-Hartree energ DENC = -2642.06054846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81215063
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02275348
eigenvalues EBANDS = -734.65692875
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.09464526 eV
energy without entropy = -96.11739874 energy(sigma->0) = -96.10222976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4248372E+01 (-0.4238782E+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 = 848.06310985
-Hartree energ DENC = -2642.06054846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81215063
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02709674
eigenvalues EBANDS = -738.90964416
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.34301741 eV
energy without entropy = -100.37011415 energy(sigma->0) = -100.35204965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.8225402E-01 (-0.8222747E-01)
number of electron 49.9999978 magnetization
augmentation part 2.6776031 magnetization
Broyden mixing:
rms(total) = 0.22293E+01 rms(broyden)= 0.22283E+01
rms(prec ) = 0.27420E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.06310985
-Hartree energ DENC = -2642.06054846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81215063
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02682822
eigenvalues EBANDS = -738.99162965
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.42527142 eV
energy without entropy = -100.45209964 energy(sigma->0) = -100.43421416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8693411E+01 (-0.3135627E+01)
number of electron 49.9999980 magnetization
augmentation part 2.1139779 magnetization
Broyden mixing:
rms(total) = 0.11738E+01 rms(broyden)= 0.11734E+01
rms(prec ) = 0.13085E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1662
1.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.06310985
-Hartree energ DENC = -2745.85778832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.60044779
PAW double counting = 3112.31612155 -3050.74270794
entropy T*S EENTRO = 0.02574504
eigenvalues EBANDS = -631.77193941
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.73186024 eV
energy without entropy = -91.75760529 energy(sigma->0) = -91.74044193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8453597E+00 (-0.1796853E+00)
number of electron 49.9999981 magnetization
augmentation part 2.0276432 magnetization
Broyden mixing:
rms(total) = 0.48480E+00 rms(broyden)= 0.48474E+00
rms(prec ) = 0.59282E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2599
1.1314 1.3883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.06310985
-Hartree energ DENC = -2772.37038910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.70744787
PAW double counting = 4746.73021009 -4685.27079137
entropy T*S EENTRO = 0.02507091
eigenvalues EBANDS = -606.40631001
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88650057 eV
energy without entropy = -90.91157148 energy(sigma->0) = -90.89485754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3933298E+00 (-0.5563711E-01)
number of electron 49.9999981 magnetization
augmentation part 2.0491008 magnetization
Broyden mixing:
rms(total) = 0.16983E+00 rms(broyden)= 0.16981E+00
rms(prec ) = 0.23264E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4665
2.1959 1.1018 1.1018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.06310985
-Hartree energ DENC = -2787.77647376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.96800091
PAW double counting = 5466.84969414 -5405.39646888
entropy T*S EENTRO = 0.02436570
eigenvalues EBANDS = -591.86054993
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49317078 eV
energy without entropy = -90.51753648 energy(sigma->0) = -90.50129268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9218114E-01 (-0.1334807E-01)
number of electron 49.9999981 magnetization
augmentation part 2.0530383 magnetization
Broyden mixing:
rms(total) = 0.43599E-01 rms(broyden)= 0.43578E-01
rms(prec ) = 0.88481E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5226
2.3858 1.1083 1.1083 1.4878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.06310985
-Hartree energ DENC = -2803.92076274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.00293252
PAW double counting = 5774.36540477 -5712.96579899
entropy T*S EENTRO = 0.02419855
eigenvalues EBANDS = -576.60522479
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40098964 eV
energy without entropy = -90.42518819 energy(sigma->0) = -90.40905582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.6499934E-02 (-0.4778439E-02)
number of electron 49.9999981 magnetization
augmentation part 2.0425336 magnetization
Broyden mixing:
rms(total) = 0.33433E-01 rms(broyden)= 0.33418E-01
rms(prec ) = 0.57935E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5157
2.2023 2.2023 0.9202 1.1268 1.1268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.06310985
-Hartree energ DENC = -2812.53739949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37016687
PAW double counting = 5811.23703155 -5749.85216888
entropy T*S EENTRO = 0.02394637
eigenvalues EBANDS = -568.33432716
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39448970 eV
energy without entropy = -90.41843607 energy(sigma->0) = -90.40247182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4555596E-02 (-0.8393132E-03)
number of electron 49.9999981 magnetization
augmentation part 2.0465125 magnetization
Broyden mixing:
rms(total) = 0.11952E-01 rms(broyden)= 0.11944E-01
rms(prec ) = 0.33144E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5308
2.6470 2.1417 1.0503 1.0503 1.1479 1.1479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.06310985
-Hartree energ DENC = -2813.46655355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30607790
PAW double counting = 5754.24601704 -5692.82474701
entropy T*S EENTRO = 0.02389228
eigenvalues EBANDS = -567.38199301
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39904530 eV
energy without entropy = -90.42293758 energy(sigma->0) = -90.40700939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2917256E-02 (-0.4847987E-03)
number of electron 49.9999981 magnetization
augmentation part 2.0477601 magnetization
Broyden mixing:
rms(total) = 0.11597E-01 rms(broyden)= 0.11594E-01
rms(prec ) = 0.23291E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5743
2.7543 2.7543 1.1960 1.1960 0.9780 1.0709 1.0709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.06310985
-Hartree energ DENC = -2816.28315990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39996484
PAW double counting = 5760.26158048 -5698.83344783
entropy T*S EENTRO = 0.02377578
eigenvalues EBANDS = -564.66893697
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40196255 eV
energy without entropy = -90.42573833 energy(sigma->0) = -90.40988781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 813
total energy-change (2. order) :-0.4280955E-02 (-0.1629301E-03)
number of electron 49.9999981 magnetization
augmentation part 2.0476048 magnetization
Broyden mixing:
rms(total) = 0.87790E-02 rms(broyden)= 0.87772E-02
rms(prec ) = 0.14849E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6707
3.4651 2.3307 2.3307 0.9398 1.1066 1.1066 1.0430 1.0430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.06310985
-Hartree energ DENC = -2817.53831046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39108791
PAW double counting = 5740.11220430 -5678.67513743
entropy T*S EENTRO = 0.02365738
eigenvalues EBANDS = -563.41800626
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40624351 eV
energy without entropy = -90.42990089 energy(sigma->0) = -90.41412930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3081036E-02 (-0.1092425E-03)
number of electron 49.9999981 magnetization
augmentation part 2.0458839 magnetization
Broyden mixing:
rms(total) = 0.51073E-02 rms(broyden)= 0.51055E-02
rms(prec ) = 0.83679E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7815
4.6504 2.5788 2.3794 1.1556 1.1556 1.1669 0.9122 1.0173 1.0173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.06310985
-Hartree energ DENC = -2818.89666169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43947534
PAW double counting = 5757.98065807 -5696.54568773
entropy T*S EENTRO = 0.02362421
eigenvalues EBANDS = -562.10899378
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40932455 eV
energy without entropy = -90.43294875 energy(sigma->0) = -90.41719928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.2298504E-02 (-0.3636190E-04)
number of electron 49.9999981 magnetization
augmentation part 2.0457043 magnetization
Broyden mixing:
rms(total) = 0.26787E-02 rms(broyden)= 0.26778E-02
rms(prec ) = 0.46324E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8887
5.7735 2.7464 2.2812 1.8640 1.0466 1.0466 1.1166 1.1166 0.9477 0.9477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.06310985
-Hartree energ DENC = -2819.22441195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43628069
PAW double counting = 5752.34698708 -5690.91241455
entropy T*S EENTRO = 0.02360494
eigenvalues EBANDS = -561.77993031
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41162305 eV
energy without entropy = -90.43522799 energy(sigma->0) = -90.41949136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1409044E-02 (-0.2804151E-04)
number of electron 49.9999981 magnetization
augmentation part 2.0467591 magnetization
Broyden mixing:
rms(total) = 0.22670E-02 rms(broyden)= 0.22655E-02
rms(prec ) = 0.33332E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8639
5.9753 2.8438 2.5184 1.8397 1.0434 1.0434 1.1482 1.1482 1.1886 0.9300
0.8242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.06310985
-Hartree energ DENC = -2819.13196257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42316111
PAW double counting = 5749.08744906 -5687.65091681
entropy T*S EENTRO = 0.02359684
eigenvalues EBANDS = -561.86262077
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41303209 eV
energy without entropy = -90.43662894 energy(sigma->0) = -90.42089771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.6351188E-03 (-0.8490175E-05)
number of electron 49.9999981 magnetization
augmentation part 2.0465973 magnetization
Broyden mixing:
rms(total) = 0.12110E-02 rms(broyden)= 0.12106E-02
rms(prec ) = 0.17182E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8853
6.2105 3.0517 2.5268 2.0951 1.7947 1.0620 1.0620 1.1080 1.1080 0.9288
0.9288 0.7468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.06310985
-Hartree energ DENC = -2819.18233432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42460981
PAW double counting = 5752.10348484 -5690.66783616
entropy T*S EENTRO = 0.02360797
eigenvalues EBANDS = -561.81346039
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41366721 eV
energy without entropy = -90.43727518 energy(sigma->0) = -90.42153654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2612778E-03 (-0.6751745E-05)
number of electron 49.9999981 magnetization
augmentation part 2.0462224 magnetization
Broyden mixing:
rms(total) = 0.13269E-02 rms(broyden)= 0.13261E-02
rms(prec ) = 0.17347E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9186
6.9196 3.6874 2.5556 2.1552 1.5011 1.1045 1.1045 0.9454 0.9454 1.0340
1.0340 0.9772 0.9772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.06310985
-Hartree energ DENC = -2819.17525583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42371602
PAW double counting = 5753.03574130 -5691.60056706
entropy T*S EENTRO = 0.02359431
eigenvalues EBANDS = -561.81941826
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41392849 eV
energy without entropy = -90.43752280 energy(sigma->0) = -90.42179326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.6248549E-04 (-0.1441191E-05)
number of electron 49.9999981 magnetization
augmentation part 2.0463083 magnetization
Broyden mixing:
rms(total) = 0.51517E-03 rms(broyden)= 0.51492E-03
rms(prec ) = 0.73528E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9226
7.1304 3.9658 2.5795 2.2109 1.6654 1.0976 1.0976 1.0457 1.0457 1.1413
1.1413 1.0058 0.8944 0.8944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.06310985
-Hartree energ DENC = -2819.16173218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42259131
PAW double counting = 5752.14415079 -5690.70876697
entropy T*S EENTRO = 0.02357723
eigenvalues EBANDS = -561.83207219
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41399098 eV
energy without entropy = -90.43756821 energy(sigma->0) = -90.42185005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 517
total energy-change (2. order) :-0.7878271E-04 (-0.2105193E-05)
number of electron 49.9999981 magnetization
augmentation part 2.0463962 magnetization
Broyden mixing:
rms(total) = 0.43409E-03 rms(broyden)= 0.43332E-03
rms(prec ) = 0.57534E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9651
7.4223 4.4305 2.6248 2.6248 1.7806 1.1126 1.1126 1.0612 1.0612 1.2935
1.1166 1.1166 0.9382 0.8907 0.8907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.06310985
-Hartree energ DENC = -2819.14819523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42199628
PAW double counting = 5751.80881834 -5690.37330861
entropy T*S EENTRO = 0.02357589
eigenvalues EBANDS = -561.84521747
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41406976 eV
energy without entropy = -90.43764565 energy(sigma->0) = -90.42192839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.3871220E-04 (-0.4661296E-06)
number of electron 49.9999981 magnetization
augmentation part 2.0463683 magnetization
Broyden mixing:
rms(total) = 0.19183E-03 rms(broyden)= 0.19175E-03
rms(prec ) = 0.24263E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9631
7.6603 4.6552 2.7758 2.3962 2.0053 1.5606 1.1544 1.1544 1.0623 1.0623
1.1145 1.1145 0.9841 0.9841 0.8630 0.8630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.06310985
-Hartree energ DENC = -2819.14278390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42193460
PAW double counting = 5752.14408787 -5690.70873436
entropy T*S EENTRO = 0.02358327
eigenvalues EBANDS = -561.85045699
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41410847 eV
energy without entropy = -90.43769174 energy(sigma->0) = -90.42196956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1156901E-04 (-0.4124241E-06)
number of electron 49.9999981 magnetization
augmentation part 2.0463338 magnetization
Broyden mixing:
rms(total) = 0.32040E-03 rms(broyden)= 0.32024E-03
rms(prec ) = 0.39154E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9498
7.7377 4.8655 2.9066 2.3429 2.3429 1.6460 1.1002 1.1002 1.0653 1.0653
1.1052 1.1052 1.0864 0.9349 0.9349 0.9381 0.8686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.06310985
-Hartree energ DENC = -2819.14913872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42237578
PAW double counting = 5752.24557989 -5690.81028876
entropy T*S EENTRO = 0.02358689
eigenvalues EBANDS = -561.84449616
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41412004 eV
energy without entropy = -90.43770693 energy(sigma->0) = -90.42198234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.4116251E-05 (-0.1095903E-06)
number of electron 49.9999981 magnetization
augmentation part 2.0463338 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.06310985
-Hartree energ DENC = -2819.14555600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42212001
PAW double counting = 5751.85788710 -5690.42247483
entropy T*S EENTRO = 0.02358278
eigenvalues EBANDS = -561.84794425
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41412416 eV
energy without entropy = -90.43770694 energy(sigma->0) = -90.42198508
--------------------------------------------------------------------------------------------------------
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 -79.7007 2 -79.6266 3 -79.5908 4 -79.6599 5 -93.1069
6 -93.0860 7 -92.9383 8 -92.7041 9 -39.6368 10 -39.6644
11 -39.6287 12 -39.6443 13 -39.5500 14 -39.5868 15 -39.7738
16 -39.5799 17 -39.6194 18 -44.0408
E-fermi : -5.7786 XC(G=0): -2.6721 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2150 2.00000
2 -24.0013 2.00000
3 -23.6254 2.00000
4 -23.3140 2.00000
5 -14.1239 2.00000
6 -13.3705 2.00000
7 -12.5832 2.00000
8 -11.6069 2.00000
9 -10.4679 2.00000
10 -9.7982 2.00000
11 -9.4549 2.00000
12 -9.1416 2.00000
13 -8.9782 2.00000
14 -8.7362 2.00000
15 -8.3131 2.00000
16 -8.0829 2.00000
17 -7.8807 2.00000
18 -7.6475 2.00000
19 -7.2263 2.00000
20 -6.8033 2.00000
21 -6.6849 2.00000
22 -6.4482 2.00002
23 -6.3963 2.00011
24 -6.0841 2.05280
25 -5.9250 1.94114
26 -0.1196 0.00000
27 0.1743 0.00000
28 0.5980 0.00000
29 0.6650 0.00000
30 0.6917 0.00000
31 1.1088 0.00000
32 1.4899 0.00000
33 1.5548 0.00000
34 1.6471 0.00000
35 1.6840 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2154 2.00000
2 -24.0019 2.00000
3 -23.6259 2.00000
4 -23.3145 2.00000
5 -14.1242 2.00000
6 -13.3708 2.00000
7 -12.5836 2.00000
8 -11.6075 2.00000
9 -10.4668 2.00000
10 -9.7991 2.00000
11 -9.4569 2.00000
12 -9.1408 2.00000
13 -8.9782 2.00000
14 -8.7372 2.00000
15 -8.3139 2.00000
16 -8.0831 2.00000
17 -7.8815 2.00000
18 -7.6477 2.00000
19 -7.2275 2.00000
20 -6.8047 2.00000
21 -6.6858 2.00000
22 -6.4505 2.00002
23 -6.3976 2.00011
24 -6.0777 2.05569
25 -5.9322 1.96283
26 0.0057 0.00000
27 0.2635 0.00000
28 0.5250 0.00000
29 0.6248 0.00000
30 0.7515 0.00000
31 0.9460 0.00000
32 1.2096 0.00000
33 1.4830 0.00000
34 1.6715 0.00000
35 1.7826 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2155 2.00000
2 -24.0019 2.00000
3 -23.6259 2.00000
4 -23.3144 2.00000
5 -14.1239 2.00000
6 -13.3708 2.00000
7 -12.5842 2.00000
8 -11.6073 2.00000
9 -10.4656 2.00000
10 -9.8002 2.00000
11 -9.4578 2.00000
12 -9.1415 2.00000
13 -8.9772 2.00000
14 -8.7338 2.00000
15 -8.3141 2.00000
16 -8.0883 2.00000
17 -7.8828 2.00000
18 -7.6497 2.00000
19 -7.2264 2.00000
20 -6.8024 2.00000
21 -6.6859 2.00000
22 -6.4482 2.00002
23 -6.3957 2.00011
24 -6.0855 2.05219
25 -5.9215 1.92981
26 -0.0958 0.00000
27 0.2700 0.00000
28 0.5330 0.00000
29 0.6233 0.00000
30 0.8947 0.00000
31 1.0307 0.00000
32 1.1287 0.00000
33 1.5664 0.00000
34 1.6086 0.00000
35 1.6746 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2156 2.00000
2 -24.0019 2.00000
3 -23.6259 2.00000
4 -23.3144 2.00000
5 -14.1243 2.00000
6 -13.3706 2.00000
7 -12.5839 2.00000
8 -11.6073 2.00000
9 -10.4679 2.00000
10 -9.7985 2.00000
11 -9.4556 2.00000
12 -9.1431 2.00000
13 -8.9776 2.00000
14 -8.7373 2.00000
15 -8.3118 2.00000
16 -8.0841 2.00000
17 -7.8808 2.00000
18 -7.6497 2.00000
19 -7.2281 2.00000
20 -6.8018 2.00000
21 -6.6858 2.00000
22 -6.4489 2.00002
23 -6.3973 2.00011
24 -6.0854 2.05223
25 -5.9257 1.94324
26 -0.1032 0.00000
27 0.2129 0.00000
28 0.5382 0.00000
29 0.6457 0.00000
30 0.8436 0.00000
31 1.0795 0.00000
32 1.3137 0.00000
33 1.4645 0.00000
34 1.5585 0.00000
35 1.7077 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2156 2.00000
2 -24.0018 2.00000
3 -23.6258 2.00000
4 -23.3144 2.00000
5 -14.1239 2.00000
6 -13.3707 2.00000
7 -12.5843 2.00000
8 -11.6075 2.00000
9 -10.4644 2.00000
10 -9.8007 2.00000
11 -9.4593 2.00000
12 -9.1402 2.00000
13 -8.9765 2.00000
14 -8.7345 2.00000
15 -8.3143 2.00000
16 -8.0880 2.00000
17 -7.8831 2.00000
18 -7.6490 2.00000
19 -7.2271 2.00000
20 -6.8031 2.00000
21 -6.6856 2.00000
22 -6.4493 2.00002
23 -6.3967 2.00011
24 -6.0783 2.05543
25 -5.9280 1.95058
26 0.0261 0.00000
27 0.3225 0.00000
28 0.4979 0.00000
29 0.6922 0.00000
30 0.8086 0.00000
31 1.0171 0.00000
32 1.1821 0.00000
33 1.3050 0.00000
34 1.4331 0.00000
35 1.6630 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2155 2.00000
2 -24.0018 2.00000
3 -23.6258 2.00000
4 -23.3144 2.00000
5 -14.1240 2.00000
6 -13.3705 2.00000
7 -12.5845 2.00000
8 -11.6072 2.00000
9 -10.4654 2.00000
10 -9.8002 2.00000
11 -9.4579 2.00000
12 -9.1425 2.00000
13 -8.9758 2.00000
14 -8.7345 2.00000
15 -8.3123 2.00000
16 -8.0890 2.00000
17 -7.8823 2.00000
18 -7.6512 2.00000
19 -7.2276 2.00000
20 -6.8005 2.00000
21 -6.6857 2.00000
22 -6.4483 2.00002
23 -6.3961 2.00011
24 -6.0860 2.05193
25 -5.9213 1.92908
26 -0.1000 0.00000
27 0.2719 0.00000
28 0.6422 0.00000
29 0.6489 0.00000
30 0.8500 0.00000
31 1.0131 0.00000
32 1.2944 0.00000
33 1.3617 0.00000
34 1.5322 0.00000
35 1.6637 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2155 2.00000
2 -24.0018 2.00000
3 -23.6259 2.00000
4 -23.3145 2.00000
5 -14.1243 2.00000
6 -13.3706 2.00000
7 -12.5838 2.00000
8 -11.6074 2.00000
9 -10.4666 2.00000
10 -9.7990 2.00000
11 -9.4570 2.00000
12 -9.1416 2.00000
13 -8.9770 2.00000
14 -8.7380 2.00000
15 -8.3122 2.00000
16 -8.0838 2.00000
17 -7.8810 2.00000
18 -7.6489 2.00000
19 -7.2287 2.00000
20 -6.8026 2.00000
21 -6.6856 2.00000
22 -6.4506 2.00002
23 -6.3983 2.00011
24 -6.0781 2.05553
25 -5.9321 1.96262
26 -0.0033 0.00000
27 0.2613 0.00000
28 0.6172 0.00000
29 0.6511 0.00000
30 0.7967 0.00000
31 1.0588 0.00000
32 1.2248 0.00000
33 1.3145 0.00000
34 1.4904 0.00000
35 1.7178 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2151 2.00000
2 -24.0015 2.00000
3 -23.6255 2.00000
4 -23.3140 2.00000
5 -14.1239 2.00000
6 -13.3703 2.00000
7 -12.5843 2.00000
8 -11.6069 2.00000
9 -10.4639 2.00000
10 -9.8003 2.00000
11 -9.4591 2.00000
12 -9.1409 2.00000
13 -8.9750 2.00000
14 -8.7348 2.00000
15 -8.3121 2.00000
16 -8.0882 2.00000
17 -7.8822 2.00000
18 -7.6500 2.00000
19 -7.2276 2.00000
20 -6.8008 2.00000
21 -6.6848 2.00000
22 -6.4489 2.00002
23 -6.3968 2.00011
24 -6.0780 2.05555
25 -5.9273 1.94829
26 0.0134 0.00000
27 0.3005 0.00000
28 0.5403 0.00000
29 0.7539 0.00000
30 0.8943 0.00000
31 1.0911 0.00000
32 1.2005 0.00000
33 1.3257 0.00000
34 1.3926 0.00000
35 1.6779 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.685 -16.768 -0.027 -0.016 0.002 0.034 0.021 -0.003
-16.768 20.575 0.035 0.021 -0.003 -0.044 -0.026 0.004
-0.027 0.035 -10.248 0.025 -0.048 12.658 -0.034 0.064
-0.016 0.021 0.025 -10.260 0.067 -0.034 12.675 -0.090
0.002 -0.003 -0.048 0.067 -10.339 0.064 -0.090 12.780
0.034 -0.044 12.658 -0.034 0.064 -15.555 0.045 -0.087
0.021 -0.026 -0.034 12.675 -0.090 0.045 -15.577 0.121
-0.003 0.004 0.064 -0.090 12.780 -0.087 0.121 -15.718
total augmentation occupancy for first ion, spin component: 1
3.028 0.583 0.095 0.056 -0.008 0.038 0.023 -0.003
0.583 0.140 0.088 0.052 -0.007 0.017 0.010 -0.001
0.095 0.088 2.277 -0.049 0.100 0.281 -0.034 0.066
0.056 0.052 -0.049 2.308 -0.138 -0.034 0.299 -0.093
-0.008 -0.007 0.100 -0.138 2.458 0.066 -0.093 0.404
0.038 0.017 0.281 -0.034 0.066 0.039 -0.010 0.019
0.023 0.010 -0.034 0.299 -0.093 -0.010 0.045 -0.026
-0.003 -0.001 0.066 -0.093 0.404 0.019 -0.026 0.075
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -76.49746 874.32932 50.22915 50.51149 -118.80242 -596.68463
Hartree 692.30873 1337.27966 789.55827 20.40593 -60.91957 -445.28990
E(xc) -204.37649 -203.66980 -204.21059 0.09316 -0.16194 -0.21922
Local -1204.08756 -2773.35293 -1415.38947 -67.92684 171.54480 1037.99014
n-local 16.18569 15.99415 16.94765 -0.07827 -0.22932 0.45814
augment 7.87142 7.06868 6.91799 -0.09449 0.39730 -0.14547
Kinetic 757.95529 732.42828 745.35749 -3.09121 7.89146 4.05715
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1073341 -2.3895923 -3.0564558 -0.1802326 -0.2796882 0.1661957
in kB -4.9785002 -3.8285507 -4.8969842 -0.2887646 -0.4481100 0.2662750
external PRESSURE = -4.5680117 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
-----------------------------------------------------------------------------------------------
-.333E+02 0.152E+03 0.561E+02 0.342E+02 -.163E+03 -.628E+02 -.908E+00 0.112E+02 0.669E+01 -.675E-04 -.157E-03 -.638E-04
-.189E+02 -.425E+02 0.126E+03 0.395E+01 0.389E+02 -.138E+03 0.149E+02 0.355E+01 0.112E+02 -.141E-03 -.140E-03 -.110E-03
0.454E+02 0.804E+02 -.148E+03 -.394E+02 -.872E+02 0.163E+03 -.595E+01 0.668E+01 -.147E+02 -.329E-03 -.309E-03 0.562E-04
-.504E+00 -.179E+03 -.205E+02 0.302E+02 0.197E+03 0.360E+02 -.296E+02 -.180E+02 -.154E+02 -.320E-03 0.254E-03 0.541E-04
0.944E+02 0.145E+03 0.463E+01 -.968E+02 -.147E+03 -.479E+01 0.238E+01 0.280E+01 0.303E+00 -.389E-03 -.865E-04 0.333E-03
-.156E+03 0.672E+02 0.290E+02 0.160E+03 -.679E+02 -.289E+02 -.392E+01 0.640E+00 -.201E-01 0.206E-03 0.187E-03 -.201E-03
0.959E+02 -.462E+02 -.137E+03 -.977E+02 0.477E+02 0.139E+03 0.180E+01 -.161E+01 -.194E+01 -.109E-03 -.247E-03 0.668E-04
-.475E+02 -.143E+03 0.429E+02 0.484E+02 0.146E+03 -.429E+02 -.710E+00 -.313E+01 -.478E-01 -.117E-03 -.595E-04 -.519E-05
0.296E+01 0.454E+02 -.215E+02 -.258E+01 -.482E+02 0.230E+02 -.376E+00 0.280E+01 -.153E+01 -.690E-04 -.444E-04 -.393E-05
0.435E+02 0.164E+02 0.272E+02 -.460E+02 -.164E+02 -.292E+02 0.248E+01 0.375E-01 0.190E+01 -.415E-04 -.328E-04 0.262E-04
-.295E+02 0.288E+02 0.351E+02 0.307E+02 -.306E+02 -.374E+02 -.125E+01 0.174E+01 0.239E+01 0.237E-04 -.385E-04 0.179E-04
-.437E+02 0.168E+01 -.281E+02 0.458E+02 -.119E+01 0.305E+02 -.204E+01 -.505E+00 -.236E+01 0.357E-04 -.230E-04 -.249E-04
0.489E+02 -.509E+01 -.149E+02 -.520E+02 0.509E+01 0.151E+02 0.312E+01 0.276E-01 -.161E+00 -.274E-04 -.109E-04 0.143E-04
-.834E+01 -.141E+02 -.470E+02 0.973E+01 0.149E+02 0.498E+02 -.140E+01 -.746E+00 -.283E+01 -.309E-04 0.146E-04 0.315E-04
0.247E+02 -.300E+02 0.188E+02 -.275E+02 0.315E+02 -.194E+02 0.273E+01 -.138E+01 0.621E+00 -.790E-05 0.390E-04 0.166E-04
-.278E+02 -.194E+02 0.304E+02 0.297E+02 0.200E+02 -.326E+02 -.199E+01 -.642E+00 0.225E+01 -.221E-04 0.328E-04 0.307E-05
-.247E+02 -.270E+02 -.241E+02 0.258E+02 0.281E+02 0.268E+02 -.120E+01 -.104E+01 -.268E+01 -.399E-04 0.374E-04 -.263E-04
0.522E+02 -.314E+02 0.799E+02 -.560E+02 0.327E+02 -.874E+02 0.371E+01 -.120E+01 0.742E+01 -.770E-04 0.516E-04 -.957E-04
-----------------------------------------------------------------------------------------------
0.181E+02 -.120E+01 0.891E+01 -.142E-13 0.426E-13 -.426E-13 -.181E+02 0.120E+01 -.893E+01 -.152E-02 -.531E-03 0.892E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.57152 2.67093 4.87933 0.011244 -0.014248 -0.018004
5.37225 4.93980 3.69000 0.012409 -0.066771 -0.012452
3.03767 3.54998 6.94755 0.047570 -0.141947 -0.103115
3.07974 6.20688 6.31819 0.089773 0.107989 0.010337
3.24110 2.39987 5.79243 -0.018959 0.074965 0.141787
5.85917 3.49803 4.29720 -0.102299 -0.005987 0.026498
2.53777 5.05715 7.37233 -0.012020 -0.046397 0.032568
5.64117 6.56431 3.63904 0.203066 0.032746 -0.048266
3.41356 1.10259 6.49525 0.000768 -0.017993 -0.025522
2.05592 2.38887 4.88618 0.010636 0.000540 -0.004417
6.44264 2.69247 3.19539 0.021836 -0.023457 0.003335
6.82543 3.73737 5.40329 0.060355 -0.015582 0.033665
1.04804 5.04687 7.43934 -0.005975 0.023308 -0.012522
3.17238 5.39618 8.66742 -0.010530 -0.003409 0.022068
4.33790 7.21691 3.35502 -0.084029 0.095763 0.009579
6.61142 6.87615 2.54208 -0.084155 -0.005411 0.011117
6.22137 7.05912 4.92237 -0.059717 -0.009936 0.016468
2.63181 6.32172 5.46815 -0.079971 0.015827 -0.083125
-----------------------------------------------------------------------------------
total drift: 0.009748 -0.002173 -0.013285
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4141241564 eV
energy without entropy= -90.4377069393 energy(sigma->0) = -90.42198508
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.984 0.004 4.221
2 1.234 2.975 0.005 4.215
3 1.235 2.976 0.005 4.216
4 1.245 2.949 0.011 4.204
5 0.669 0.956 0.310 1.935
6 0.670 0.960 0.311 1.941
7 0.675 0.963 0.302 1.940
8 0.687 0.979 0.204 1.870
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.152 0.001 0.000 0.152
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.75 1.15 26.08
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 159.505
User time (sec): 158.661
System time (sec): 0.844
Elapsed time (sec): 159.635
Maximum memory used (kb): 897316.
Average memory used (kb): N/A
Minor page faults: 157076
Major page faults: 0
Voluntary context switches: 3394