./iterations/neb0_image02_iter39_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 2024.09.29 22:17:13
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.468 0.238 0.475- 5 1.64 6 1.64
2 0.543 0.475 0.374- 6 1.64 8 1.65
3 0.334 0.378 0.660- 7 1.64 5 1.64
4 0.282 0.637 0.602- 18 0.95 7 1.67
5 0.330 0.246 0.563- 9 1.48 10 1.48 1 1.64 3 1.64
6 0.596 0.331 0.432- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.269 0.516 0.716- 13 1.48 14 1.49 3 1.64 4 1.67
8 0.529 0.639 0.379- 15 1.48 16 1.51 17 1.51 2 1.65
9 0.322 0.123 0.646- 5 1.48
10 0.215 0.253 0.469- 5 1.48
11 0.668 0.257 0.327- 6 1.48
12 0.684 0.350 0.550- 6 1.49
13 0.124 0.499 0.737- 7 1.48
14 0.341 0.548 0.843- 7 1.49
15 0.388 0.678 0.359- 8 1.48
16 0.613 0.702 0.270- 8 1.51
17 0.570 0.689 0.516- 8 1.51
18 0.336 0.714 0.614- 4 0.95
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)
0.467658550 0.237773750 0.475217490
0.543283910 0.474984900 0.374492040
0.334315310 0.377629510 0.659501290
0.281710040 0.637197050 0.602037110
0.329503220 0.245647470 0.562575410
0.595550860 0.330873380 0.432372160
0.269076580 0.516414340 0.716319540
0.528997470 0.639200810 0.378875800
0.322274540 0.123422320 0.645792690
0.214720130 0.252977810 0.469276740
0.667904530 0.256650910 0.326745740
0.684292960 0.350424500 0.550049480
0.123684950 0.499253500 0.737005200
0.340838010 0.548275900 0.842747410
0.387612050 0.677677940 0.358727860
0.612691250 0.701699660 0.269637570
0.569969830 0.688743890 0.515894740
0.336001970 0.713670310 0.613789720
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)
0.46765855 0.23777375 0.47521749
0.54328391 0.47498490 0.37449204
0.33431531 0.37762951 0.65950129
0.28171004 0.63719705 0.60203711
0.32950322 0.24564747 0.56257541
0.59555086 0.33087338 0.43237216
0.26907658 0.51641434 0.71631954
0.52899747 0.63920081 0.37887580
0.32227454 0.12342232 0.64579269
0.21472013 0.25297781 0.46927674
0.66790453 0.25665091 0.32674574
0.68429296 0.35042450 0.55004948
0.12368495 0.49925350 0.73700520
0.34083801 0.54827590 0.84274741
0.38761205 0.67767794 0.35872786
0.61269125 0.70169966 0.26963757
0.56996983 0.68874389 0.51589474
0.33600197 0.71367031 0.61378972
position of ions in cartesian coordinates (Angst):
4.67658550 2.37773750 4.75217490
5.43283910 4.74984900 3.74492040
3.34315310 3.77629510 6.59501290
2.81710040 6.37197050 6.02037110
3.29503220 2.45647470 5.62575410
5.95550860 3.30873380 4.32372160
2.69076580 5.16414340 7.16319540
5.28997470 6.39200810 3.78875800
3.22274540 1.23422320 6.45792690
2.14720130 2.52977810 4.69276740
6.67904530 2.56650910 3.26745740
6.84292960 3.50424500 5.50049480
1.23684950 4.99253500 7.37005200
3.40838010 5.48275900 8.42747410
3.87612050 6.77677940 3.58727860
6.12691250 7.01699660 2.69637570
5.69969830 6.88743890 5.15894740
3.36001970 7.13670310 6.13789720
--------------------------------------------------------------------------------------------------------
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 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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 1337
Maximum index for augmentation-charges 4060 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3689461E+03 (-0.1430373E+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 = 919.19834208
-Hartree energ DENC = -2711.80666223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.98161385
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00712231
eigenvalues EBANDS = -271.14484247
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.94614691 eV
energy without entropy = 368.95326922 energy(sigma->0) = 368.94852101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 842
total energy-change (2. order) :-0.3645735E+03 (-0.3497938E+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 = 919.19834208
-Hartree energ DENC = -2711.80666223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.98161385
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00432494
eigenvalues EBANDS = -635.72980852
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.37262811 eV
energy without entropy = 4.36830317 energy(sigma->0) = 4.37118646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9982427E+02 (-0.9948551E+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 = 919.19834208
-Hartree energ DENC = -2711.80666223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.98161385
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01925923
eigenvalues EBANDS = -735.56901283
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.45164191 eV
energy without entropy = -95.47090114 energy(sigma->0) = -95.45806166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4736820E+01 (-0.4725152E+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 = 919.19834208
-Hartree energ DENC = -2711.80666223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.98161385
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02893380
eigenvalues EBANDS = -740.31550763
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.18846214 eV
energy without entropy = -100.21739594 energy(sigma->0) = -100.19810674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9161737E-01 (-0.9158082E-01)
number of electron 49.9999932 magnetization
augmentation part 2.6825069 magnetization
Broyden mixing:
rms(total) = 0.22311E+01 rms(broyden)= 0.22301E+01
rms(prec ) = 0.27423E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.19834208
-Hartree energ DENC = -2711.80666223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.98161385
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02833734
eigenvalues EBANDS = -740.40652853
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28007951 eV
energy without entropy = -100.30841684 energy(sigma->0) = -100.28952528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8673164E+01 (-0.3086651E+01)
number of electron 49.9999941 magnetization
augmentation part 2.1221865 magnetization
Broyden mixing:
rms(total) = 0.11758E+01 rms(broyden)= 0.11754E+01
rms(prec ) = 0.13101E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1712
1.1712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.19834208
-Hartree energ DENC = -2815.23185492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.74572695
PAW double counting = 3112.42354474 -3050.85307993
entropy T*S EENTRO = 0.02028965
eigenvalues EBANDS = -633.54503544
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.60691568 eV
energy without entropy = -91.62720533 energy(sigma->0) = -91.61367890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8316464E+00 (-0.1850843E+00)
number of electron 49.9999943 magnetization
augmentation part 2.0320283 magnetization
Broyden mixing:
rms(total) = 0.48294E+00 rms(broyden)= 0.48287E+00
rms(prec ) = 0.59072E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2580
1.1420 1.3740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.19834208
-Hartree energ DENC = -2842.04495165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.86481356
PAW double counting = 4761.60003581 -4700.15650752
entropy T*S EENTRO = 0.01990185
eigenvalues EBANDS = -607.89205458
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.77526926 eV
energy without entropy = -90.79517111 energy(sigma->0) = -90.78190321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.3870786E+00 (-0.5494127E-01)
number of electron 49.9999942 magnetization
augmentation part 2.0547186 magnetization
Broyden mixing:
rms(total) = 0.17071E+00 rms(broyden)= 0.17070E+00
rms(prec ) = 0.23350E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4698
2.2054 1.1020 1.1020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.19834208
-Hartree energ DENC = -2857.16587987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.09397640
PAW double counting = 5466.76819986 -5405.33047765
entropy T*S EENTRO = 0.01878287
eigenvalues EBANDS = -593.60628549
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38819061 eV
energy without entropy = -90.40697348 energy(sigma->0) = -90.39445157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.9260156E-01 (-0.1423578E-01)
number of electron 49.9999942 magnetization
augmentation part 2.0582951 magnetization
Broyden mixing:
rms(total) = 0.43179E-01 rms(broyden)= 0.43156E-01
rms(prec ) = 0.87442E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5093
2.3623 1.1077 1.1077 1.4595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.19834208
-Hartree energ DENC = -2873.63935703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.14337855
PAW double counting = 5780.35384893 -5718.97357915
entropy T*S EENTRO = 0.01878404
eigenvalues EBANDS = -578.03215767
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29558905 eV
energy without entropy = -90.31437309 energy(sigma->0) = -90.30185039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.6636888E-02 (-0.4409834E-02)
number of electron 49.9999942 magnetization
augmentation part 2.0478474 magnetization
Broyden mixing:
rms(total) = 0.31317E-01 rms(broyden)= 0.31304E-01
rms(prec ) = 0.54952E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5501
2.2975 2.2975 0.9147 1.1203 1.1203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.19834208
-Hartree energ DENC = -2882.44771328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50515519
PAW double counting = 5812.07999546 -5750.71309712
entropy T*S EENTRO = 0.01855055
eigenvalues EBANDS = -569.56533622
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28895216 eV
energy without entropy = -90.30750271 energy(sigma->0) = -90.29513568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.3874949E-02 (-0.6784949E-03)
number of electron 49.9999942 magnetization
augmentation part 2.0498766 magnetization
Broyden mixing:
rms(total) = 0.14024E-01 rms(broyden)= 0.14022E-01
rms(prec ) = 0.32893E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5518
2.6904 2.0238 1.0841 1.0841 1.2142 1.2142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.19834208
-Hartree energ DENC = -2883.93333682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47129090
PAW double counting = 5759.61957897 -5698.21940502
entropy T*S EENTRO = 0.01849001
eigenvalues EBANDS = -568.08293843
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29282711 eV
energy without entropy = -90.31131712 energy(sigma->0) = -90.29899044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.3293451E-02 (-0.6020468E-03)
number of electron 49.9999942 magnetization
augmentation part 2.0536456 magnetization
Broyden mixing:
rms(total) = 0.12207E-01 rms(broyden)= 0.12199E-01
rms(prec ) = 0.22812E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5367
2.7494 2.5553 0.9578 1.1435 1.1435 1.1037 1.1037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.19834208
-Hartree energ DENC = -2886.38044734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54051385
PAW double counting = 5757.85835800 -5696.44538633
entropy T*S EENTRO = 0.01860112
eigenvalues EBANDS = -565.72125313
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29612056 eV
energy without entropy = -90.31472168 energy(sigma->0) = -90.30232093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 917
total energy-change (2. order) :-0.2952186E-02 (-0.1148312E-03)
number of electron 49.9999942 magnetization
augmentation part 2.0527531 magnetization
Broyden mixing:
rms(total) = 0.73479E-02 rms(broyden)= 0.73471E-02
rms(prec ) = 0.14588E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6862
3.5581 2.5268 2.1089 0.9354 1.0878 1.0878 1.0925 1.0925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.19834208
-Hartree energ DENC = -2887.29255619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52599614
PAW double counting = 5739.70778584 -5678.29080189
entropy T*S EENTRO = 0.01851111
eigenvalues EBANDS = -564.80150102
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29907275 eV
energy without entropy = -90.31758386 energy(sigma->0) = -90.30524312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.3100033E-02 (-0.1193798E-03)
number of electron 49.9999942 magnetization
augmentation part 2.0516126 magnetization
Broyden mixing:
rms(total) = 0.51526E-02 rms(broyden)= 0.51502E-02
rms(prec ) = 0.86528E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7232
4.4302 2.4729 2.3807 1.1400 1.1400 1.0291 0.8997 1.0082 1.0082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.19834208
-Hartree energ DENC = -2888.76622649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56219354
PAW double counting = 5750.86403534 -5689.44757139
entropy T*S EENTRO = 0.01842172
eigenvalues EBANDS = -563.36651878
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30217278 eV
energy without entropy = -90.32059450 energy(sigma->0) = -90.30831335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.2375838E-02 (-0.3669285E-04)
number of electron 49.9999942 magnetization
augmentation part 2.0507933 magnetization
Broyden mixing:
rms(total) = 0.35488E-02 rms(broyden)= 0.35476E-02
rms(prec ) = 0.56142E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7938
5.2554 2.6988 2.2571 1.5068 1.0830 1.0830 1.0926 1.0926 0.9344 0.9344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.19834208
-Hartree energ DENC = -2889.22284870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57211311
PAW double counting = 5754.69455618 -5693.28091842
entropy T*S EENTRO = 0.01844270
eigenvalues EBANDS = -562.91938676
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30454862 eV
energy without entropy = -90.32299131 energy(sigma->0) = -90.31069618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1475458E-02 (-0.5287763E-04)
number of electron 49.9999942 magnetization
augmentation part 2.0523683 magnetization
Broyden mixing:
rms(total) = 0.32740E-02 rms(broyden)= 0.32712E-02
rms(prec ) = 0.45809E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8522
5.7905 2.8814 2.5660 1.8079 1.0354 1.0354 1.1551 1.1551 1.1463 0.9322
0.8694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.19834208
-Hartree energ DENC = -2889.14365660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55709706
PAW double counting = 5749.28656475 -5687.86914855
entropy T*S EENTRO = 0.01844601
eigenvalues EBANDS = -562.98882002
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30602408 eV
energy without entropy = -90.32447009 energy(sigma->0) = -90.31217275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.7242582E-03 (-0.1395537E-04)
number of electron 49.9999942 magnetization
augmentation part 2.0521487 magnetization
Broyden mixing:
rms(total) = 0.16111E-02 rms(broyden)= 0.16104E-02
rms(prec ) = 0.21827E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8218
6.2434 2.8908 2.4033 2.0214 1.0300 1.0300 1.1506 1.1506 1.0775 1.0775
0.8612 0.9248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.19834208
-Hartree energ DENC = -2889.24167087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55930047
PAW double counting = 5751.87849084 -5690.46187468
entropy T*S EENTRO = 0.01841107
eigenvalues EBANDS = -562.89289843
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30674833 eV
energy without entropy = -90.32515940 energy(sigma->0) = -90.31288536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1750346E-03 (-0.3500959E-05)
number of electron 49.9999942 magnetization
augmentation part 2.0520145 magnetization
Broyden mixing:
rms(total) = 0.72611E-03 rms(broyden)= 0.72563E-03
rms(prec ) = 0.11709E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9530
6.9557 3.6761 2.6211 2.3217 1.6246 1.0071 1.0071 1.1237 1.1237 1.0635
1.0635 0.9007 0.9007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.19834208
-Hartree energ DENC = -2889.21186898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55768718
PAW double counting = 5751.94572379 -5690.52907700
entropy T*S EENTRO = 0.01841464
eigenvalues EBANDS = -562.92129627
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30692337 eV
energy without entropy = -90.32533801 energy(sigma->0) = -90.31306158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 572
total energy-change (2. order) :-0.2628131E-03 (-0.3995471E-05)
number of electron 49.9999942 magnetization
augmentation part 2.0518021 magnetization
Broyden mixing:
rms(total) = 0.60821E-03 rms(broyden)= 0.60772E-03
rms(prec ) = 0.81702E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9101
7.3460 3.9541 2.6361 2.2044 1.6135 0.9990 0.9990 1.0789 1.0789 1.0890
1.0890 0.9644 0.8449 0.8449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.19834208
-Hartree energ DENC = -2889.21500585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55774249
PAW double counting = 5753.18098286 -5691.76447643
entropy T*S EENTRO = 0.01840663
eigenvalues EBANDS = -562.91832916
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30718618 eV
energy without entropy = -90.32559281 energy(sigma->0) = -90.31332172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2509102E-04 (-0.2651627E-06)
number of electron 49.9999942 magnetization
augmentation part 2.0517851 magnetization
Broyden mixing:
rms(total) = 0.50934E-03 rms(broyden)= 0.50930E-03
rms(prec ) = 0.67557E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9215
7.4632 4.0308 2.5519 2.2283 1.5905 1.0339 1.0339 1.2648 1.2648 1.2877
1.2877 0.9810 0.9810 0.9114 0.9114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.19834208
-Hartree energ DENC = -2889.20735369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55747312
PAW double counting = 5752.92566716 -5691.50919439
entropy T*S EENTRO = 0.01840844
eigenvalues EBANDS = -562.92570518
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30721127 eV
energy without entropy = -90.32561971 energy(sigma->0) = -90.31334742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 427
total energy-change (2. order) :-0.6156107E-04 (-0.1566367E-05)
number of electron 49.9999942 magnetization
augmentation part 2.0518814 magnetization
Broyden mixing:
rms(total) = 0.39031E-03 rms(broyden)= 0.38993E-03
rms(prec ) = 0.50545E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9682
7.7154 4.6240 2.7187 2.7187 1.9038 1.6210 1.0307 1.0307 1.1097 1.1097
1.1432 1.1432 0.9255 0.9255 0.8856 0.8856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.19834208
-Hartree energ DENC = -2889.18383847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55644218
PAW double counting = 5751.85631429 -5690.43970230
entropy T*S EENTRO = 0.01841145
eigenvalues EBANDS = -562.94839325
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30727283 eV
energy without entropy = -90.32568429 energy(sigma->0) = -90.31340998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1329168E-04 (-0.3423652E-06)
number of electron 49.9999942 magnetization
augmentation part 2.0518932 magnetization
Broyden mixing:
rms(total) = 0.32847E-03 rms(broyden)= 0.32841E-03
rms(prec ) = 0.41406E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9310
7.8025 4.7602 2.7775 2.7775 1.9866 1.6625 1.1180 1.1180 1.0307 1.0307
1.0921 1.0921 0.9514 0.9514 0.9135 0.9135 0.8494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.19834208
-Hartree energ DENC = -2889.18427353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55655410
PAW double counting = 5752.01500458 -5690.59844997
entropy T*S EENTRO = 0.01840932
eigenvalues EBANDS = -562.94802391
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30728612 eV
energy without entropy = -90.32569545 energy(sigma->0) = -90.31342257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2226620E-05 (-0.1247401E-06)
number of electron 49.9999942 magnetization
augmentation part 2.0518932 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.19834208
-Hartree energ DENC = -2889.18686183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55670246
PAW double counting = 5752.14181594 -5690.72531685
entropy T*S EENTRO = 0.01840878
eigenvalues EBANDS = -562.94553013
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30728835 eV
energy without entropy = -90.32569713 energy(sigma->0) = -90.31342461
--------------------------------------------------------------------------------------------------------
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 -79.6439 2 -79.6509 3 -79.7406 4 -79.6057 5 -93.1009
6 -93.0371 7 -93.0323 8 -92.7404 9 -39.7178 10 -39.6857
11 -39.5898 12 -39.5847 13 -39.5848 14 -39.7076 15 -39.5819
16 -39.6100 17 -39.6473 18 -44.2876
E-fermi : -5.7480 XC(G=0): -2.6425 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2723 2.00000
2 -24.0258 2.00000
3 -23.6821 2.00000
4 -23.3556 2.00000
5 -14.0982 2.00000
6 -13.4771 2.00000
7 -12.6211 2.00000
8 -11.5849 2.00000
9 -10.4835 2.00000
10 -9.8805 2.00000
11 -9.4678 2.00000
12 -9.3630 2.00000
13 -8.9324 2.00000
14 -8.5618 2.00000
15 -8.5296 2.00000
16 -8.1673 2.00000
17 -7.8475 2.00000
18 -7.5725 2.00000
19 -7.1049 2.00000
20 -6.8789 2.00000
21 -6.8329 2.00000
22 -6.4153 2.00003
23 -6.2733 2.00129
24 -6.1259 2.02246
25 -5.9069 1.97712
26 0.0100 0.00000
27 0.0774 0.00000
28 0.5913 0.00000
29 0.6452 0.00000
30 0.7316 0.00000
31 1.1758 0.00000
32 1.3888 0.00000
33 1.5438 0.00000
34 1.5954 0.00000
35 1.7860 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2728 2.00000
2 -24.0264 2.00000
3 -23.6825 2.00000
4 -23.3561 2.00000
5 -14.0984 2.00000
6 -13.4774 2.00000
7 -12.6216 2.00000
8 -11.5854 2.00000
9 -10.4828 2.00000
10 -9.8809 2.00000
11 -9.4695 2.00000
12 -9.3639 2.00000
13 -8.9324 2.00000
14 -8.5621 2.00000
15 -8.5293 2.00000
16 -8.1676 2.00000
17 -7.8486 2.00000
18 -7.5729 2.00000
19 -7.1073 2.00000
20 -6.8803 2.00000
21 -6.8341 2.00000
22 -6.4167 2.00002
23 -6.2749 2.00124
24 -6.1211 2.02409
25 -5.9114 1.98850
26 0.0481 0.00000
27 0.2020 0.00000
28 0.5443 0.00000
29 0.6993 0.00000
30 0.7268 0.00000
31 0.9840 0.00000
32 1.3293 0.00000
33 1.4407 0.00000
34 1.6721 0.00000
35 1.7691 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2729 2.00000
2 -24.0264 2.00000
3 -23.6825 2.00000
4 -23.3561 2.00000
5 -14.0977 2.00000
6 -13.4772 2.00000
7 -12.6237 2.00000
8 -11.5855 2.00000
9 -10.4798 2.00000
10 -9.8804 2.00000
11 -9.4677 2.00000
12 -9.3679 2.00000
13 -8.9318 2.00000
14 -8.5625 2.00000
15 -8.5332 2.00000
16 -8.1687 2.00000
17 -7.8501 2.00000
18 -7.5716 2.00000
19 -7.1055 2.00000
20 -6.8765 2.00000
21 -6.8306 2.00000
22 -6.4221 2.00002
23 -6.2718 2.00134
24 -6.1263 2.02235
25 -5.9010 1.96114
26 -0.0064 0.00000
27 0.1222 0.00000
28 0.4953 0.00000
29 0.6694 0.00000
30 0.9719 0.00000
31 1.0289 0.00000
32 1.1150 0.00000
33 1.5640 0.00000
34 1.6129 0.00000
35 1.6659 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2729 2.00000
2 -24.0263 2.00000
3 -23.6825 2.00000
4 -23.3560 2.00000
5 -14.0985 2.00000
6 -13.4772 2.00000
7 -12.6217 2.00000
8 -11.5856 2.00000
9 -10.4832 2.00000
10 -9.8813 2.00000
11 -9.4693 2.00000
12 -9.3628 2.00000
13 -8.9326 2.00000
14 -8.5618 2.00000
15 -8.5296 2.00000
16 -8.1680 2.00000
17 -7.8487 2.00000
18 -7.5733 2.00000
19 -7.1072 2.00000
20 -6.8766 2.00000
21 -6.8343 2.00000
22 -6.4167 2.00002
23 -6.2744 2.00126
24 -6.1267 2.02222
25 -5.9082 1.98062
26 0.0539 0.00000
27 0.2027 0.00000
28 0.4839 0.00000
29 0.6989 0.00000
30 0.7395 0.00000
31 1.0650 0.00000
32 1.2824 0.00000
33 1.4370 0.00000
34 1.6397 0.00000
35 1.7078 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2728 2.00000
2 -24.0264 2.00000
3 -23.6825 2.00000
4 -23.3561 2.00000
5 -14.0977 2.00000
6 -13.4772 2.00000
7 -12.6237 2.00000
8 -11.5853 2.00000
9 -10.4788 2.00000
10 -9.8804 2.00000
11 -9.4689 2.00000
12 -9.3684 2.00000
13 -8.9312 2.00000
14 -8.5624 2.00000
15 -8.5323 2.00000
16 -8.1683 2.00000
17 -7.8506 2.00000
18 -7.5713 2.00000
19 -7.1067 2.00000
20 -6.8776 2.00000
21 -6.8310 2.00000
22 -6.4226 2.00002
23 -6.2728 2.00131
24 -6.1204 2.02433
25 -5.9051 1.97236
26 0.0228 0.00000
27 0.2083 0.00000
28 0.5943 0.00000
29 0.6405 0.00000
30 0.8479 0.00000
31 1.0816 0.00000
32 1.2045 0.00000
33 1.3245 0.00000
34 1.5573 0.00000
35 1.6374 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2726 2.00000
2 -24.0263 2.00000
3 -23.6825 2.00000
4 -23.3562 2.00000
5 -14.0978 2.00000
6 -13.4770 2.00000
7 -12.6238 2.00000
8 -11.5857 2.00000
9 -10.4793 2.00000
10 -9.8809 2.00000
11 -9.4687 2.00000
12 -9.3674 2.00000
13 -8.9313 2.00000
14 -8.5621 2.00000
15 -8.5326 2.00000
16 -8.1688 2.00000
17 -7.8507 2.00000
18 -7.5717 2.00000
19 -7.1065 2.00000
20 -6.8738 2.00000
21 -6.8312 2.00000
22 -6.4227 2.00002
23 -6.2724 2.00132
24 -6.1260 2.02244
25 -5.9013 1.96181
26 0.0622 0.00000
27 0.1791 0.00000
28 0.4738 0.00000
29 0.7085 0.00000
30 0.8438 0.00000
31 1.0405 0.00000
32 1.1815 0.00000
33 1.4647 0.00000
34 1.5019 0.00000
35 1.7042 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2728 2.00000
2 -24.0263 2.00000
3 -23.6824 2.00000
4 -23.3562 2.00000
5 -14.0985 2.00000
6 -13.4772 2.00000
7 -12.6217 2.00000
8 -11.5856 2.00000
9 -10.4822 2.00000
10 -9.8812 2.00000
11 -9.4704 2.00000
12 -9.3633 2.00000
13 -8.9321 2.00000
14 -8.5617 2.00000
15 -8.5286 2.00000
16 -8.1678 2.00000
17 -7.8493 2.00000
18 -7.5730 2.00000
19 -7.1089 2.00000
20 -6.8775 2.00000
21 -6.8345 2.00000
22 -6.4172 2.00002
23 -6.2753 2.00123
24 -6.1210 2.02413
25 -5.9119 1.98969
26 0.0671 0.00000
27 0.3072 0.00000
28 0.6024 0.00000
29 0.6307 0.00000
30 0.8541 0.00000
31 0.9669 0.00000
32 1.2050 0.00000
33 1.3350 0.00000
34 1.5116 0.00000
35 1.6273 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2725 2.00000
2 -24.0259 2.00000
3 -23.6820 2.00000
4 -23.3558 2.00000
5 -14.0976 2.00000
6 -13.4769 2.00000
7 -12.6235 2.00000
8 -11.5852 2.00000
9 -10.4781 2.00000
10 -9.8805 2.00000
11 -9.4696 2.00000
12 -9.3676 2.00000
13 -8.9304 2.00000
14 -8.5615 2.00000
15 -8.5313 2.00000
16 -8.1682 2.00000
17 -7.8508 2.00000
18 -7.5708 2.00000
19 -7.1077 2.00000
20 -6.8745 2.00000
21 -6.8305 2.00000
22 -6.4228 2.00002
23 -6.2727 2.00131
24 -6.1199 2.02449
25 -5.9048 1.97175
26 0.0765 0.00000
27 0.2579 0.00000
28 0.5715 0.00000
29 0.6067 0.00000
30 0.9549 0.00000
31 1.1305 0.00000
32 1.1920 0.00000
33 1.3304 0.00000
34 1.5180 0.00000
35 1.5838 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.671 -16.750 -0.048 -0.022 0.006 0.060 0.027 -0.007
-16.750 20.552 0.061 0.028 -0.007 -0.077 -0.035 0.009
-0.048 0.061 -10.242 0.012 -0.037 12.651 -0.015 0.050
-0.022 0.028 0.012 -10.242 0.061 -0.015 12.650 -0.081
0.006 -0.007 -0.037 0.061 -10.334 0.050 -0.081 12.773
0.060 -0.077 12.651 -0.015 0.050 -15.544 0.021 -0.067
0.027 -0.035 -0.015 12.650 -0.081 0.021 -15.543 0.109
-0.007 0.009 0.050 -0.081 12.773 -0.067 0.109 -15.709
total augmentation occupancy for first ion, spin component: 1
3.018 0.576 0.168 0.076 -0.019 0.068 0.031 -0.008
0.576 0.142 0.155 0.071 -0.018 0.031 0.014 -0.003
0.168 0.155 2.280 -0.022 0.073 0.286 -0.015 0.051
0.076 0.071 -0.022 2.292 -0.123 -0.015 0.288 -0.083
-0.019 -0.018 0.073 -0.123 2.463 0.051 -0.084 0.411
0.068 0.031 0.286 -0.015 0.051 0.040 -0.005 0.014
0.031 0.014 -0.015 0.288 -0.084 -0.005 0.042 -0.023
-0.008 -0.003 0.051 -0.083 0.411 0.014 -0.023 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -32.32923 1077.59072 -126.06525 -56.85268 -36.62175 -592.45230
Hartree 729.77437 1467.05686 692.36757 -61.35249 -25.65035 -436.55688
E(xc) -204.50959 -203.50221 -204.58043 0.11639 -0.00028 -0.27854
Local -1283.50621 -3087.26170 -1162.63244 127.77831 63.59850 1020.43373
n-local 17.17181 15.89741 15.43276 -0.33107 -0.45615 -0.09681
augment 7.63245 5.99206 8.31066 -0.63686 0.00232 0.22552
Kinetic 756.83343 714.19340 766.51869 -7.89929 -0.02510 8.36488
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.3999183 -2.5004119 -3.1153886 0.8223109 0.8471856 -0.3603930
in kB -2.2429174 -4.0061033 -4.9914049 1.3174878 1.3573416 -0.5774135
external PRESSURE = -3.7468085 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
-----------------------------------------------------------------------------------------------
-.355E+02 0.191E+03 0.638E+02 0.378E+02 -.211E+03 -.727E+02 -.227E+01 0.195E+02 0.892E+01 0.517E-04 -.104E-02 0.122E-03
-.553E+02 -.439E+02 0.136E+03 0.475E+02 0.399E+02 -.149E+03 0.790E+01 0.401E+01 0.124E+02 0.466E-03 0.472E-03 0.416E-03
0.173E+02 0.513E+02 -.137E+03 -.331E+01 -.527E+02 0.145E+03 -.140E+02 0.132E+01 -.808E+01 -.170E-04 -.161E-03 0.443E-03
0.103E+03 -.139E+03 0.354E+02 -.126E+03 0.127E+03 -.626E+02 0.222E+02 0.100E+02 0.274E+02 -.250E-03 0.839E-03 -.320E-04
0.119E+03 0.135E+03 -.682E+01 -.122E+03 -.137E+03 0.619E+01 0.248E+01 0.223E+01 0.615E+00 -.114E-03 -.197E-03 0.281E-03
-.166E+03 0.605E+02 0.245E+02 0.170E+03 -.619E+02 -.239E+02 -.364E+01 0.147E+01 -.635E+00 0.598E-03 -.129E-02 0.526E-03
0.823E+02 -.388E+02 -.150E+03 -.845E+02 0.398E+02 0.153E+03 0.207E+01 -.482E+00 -.353E+01 -.475E-05 0.208E-03 -.173E-03
-.325E+02 -.145E+03 0.491E+02 0.309E+02 0.148E+03 -.489E+02 0.169E+01 -.347E+01 -.117E+00 -.144E-03 0.158E-02 0.109E-03
0.117E+02 0.427E+02 -.262E+02 -.119E+02 -.454E+02 0.281E+02 0.152E+00 0.265E+01 -.180E+01 -.309E-04 -.105E-03 0.302E-04
0.450E+02 0.137E+02 0.280E+02 -.476E+02 -.135E+02 -.301E+02 0.247E+01 -.148E+00 0.204E+01 -.643E-04 -.638E-04 0.251E-04
-.340E+02 0.263E+02 0.338E+02 0.356E+02 -.280E+02 -.362E+02 -.158E+01 0.164E+01 0.229E+01 0.881E-04 -.162E-03 -.268E-04
-.434E+02 0.241E+01 -.306E+02 0.453E+02 -.191E+01 0.332E+02 -.190E+01 -.386E+00 -.250E+01 0.117E-03 -.710E-04 0.101E-03
0.489E+02 0.508E+00 -.204E+02 -.522E+02 -.965E+00 0.209E+02 0.318E+01 0.327E+00 -.440E+00 -.508E-04 0.471E-05 0.253E-04
-.114E+02 -.134E+02 -.472E+02 0.129E+02 0.142E+02 0.498E+02 -.152E+01 -.635E+00 -.270E+01 0.824E-05 0.392E-04 0.646E-04
0.285E+02 -.255E+02 0.239E+02 -.317E+02 0.263E+02 -.245E+02 0.309E+01 -.808E+00 0.387E+00 0.772E-05 0.157E-03 0.341E-04
-.233E+02 -.254E+02 0.306E+02 0.249E+02 0.265E+02 -.325E+02 -.164E+01 -.125E+01 0.219E+01 0.356E-06 0.154E-03 -.246E-04
-.242E+02 -.286E+02 -.246E+02 0.250E+02 0.296E+02 0.270E+02 -.801E+00 -.942E+00 -.267E+01 -.414E-04 0.134E-03 0.255E-04
-.429E+02 -.921E+02 -.155E+02 0.489E+02 0.101E+03 0.166E+02 -.513E+01 -.747E+01 -.904E+00 -.202E-03 -.192E-03 -.312E-04
-----------------------------------------------------------------------------------------------
-.128E+02 -.276E+02 -.329E+02 -.284E-13 -.284E-13 0.284E-13 0.128E+02 0.276E+02 0.329E+02 0.418E-03 0.305E-03 0.192E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67659 2.37774 4.75217 0.020511 -0.096858 -0.029103
5.43284 4.74985 3.74492 0.109918 0.015891 -0.078585
3.34315 3.77630 6.59501 -0.004794 -0.117878 0.033561
2.81710 6.37197 6.02037 -0.826940 -1.306051 0.208724
3.29503 2.45647 5.62575 0.015309 -0.010268 -0.011429
5.95551 3.30873 4.32372 0.083840 0.054735 -0.060721
2.69077 5.16414 7.16320 -0.046172 0.520648 -0.268868
5.28997 6.39201 3.78876 0.184869 0.089806 0.092677
3.22275 1.23422 6.45793 -0.008948 -0.086154 0.116042
2.14720 2.52978 4.69277 -0.143661 0.046071 -0.067742
6.67905 2.56651 3.26746 0.011477 0.018461 -0.151143
6.84293 3.50425 5.50049 -0.002519 0.116584 0.090152
1.23685 4.99254 7.37005 -0.128283 -0.128154 0.057141
3.40838 5.48276 8.42747 0.027248 0.111843 -0.028919
3.87612 6.77678 3.58728 -0.113462 0.016350 -0.149867
6.12691 7.01700 2.69638 -0.069776 -0.169338 0.302645
5.69970 6.88744 5.15895 0.072973 -0.010359 -0.303473
3.36002 7.13670 6.13790 0.818411 0.934671 0.248909
-----------------------------------------------------------------------------------
total drift: -0.007352 -0.021739 0.001479
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3072883516 eV
energy without entropy= -90.3256971333 energy(sigma->0) = -90.31342461
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.976 0.005 4.219
2 1.231 2.978 0.004 4.214
3 1.234 2.983 0.005 4.222
4 1.242 2.962 0.010 4.214
5 0.673 0.966 0.313 1.952
6 0.671 0.963 0.311 1.945
7 0.672 0.960 0.299 1.931
8 0.685 0.968 0.202 1.855
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.153
13 0.154 0.001 0.000 0.154
14 0.152 0.001 0.000 0.153
15 0.152 0.001 0.000 0.153
16 0.148 0.001 0.000 0.149
17 0.149 0.001 0.000 0.150
18 0.161 0.007 0.001 0.168
--------------------------------------------------
tot 9.18 15.77 1.15 26.09
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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): 164.389
User time (sec): 163.593
System time (sec): 0.796
Elapsed time (sec): 164.569
Maximum memory used (kb): 894196.
Average memory used (kb): N/A
Minor page faults: 130665
Major page faults: 0
Voluntary context switches: 2623