./iterations/neb0_image07_iter210_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 06:17:35
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 0.474 0.230 0.496- 6 1.64 5 1.65
2 0.599 0.462 0.424- 6 1.64 8 1.65
3 0.307 0.348 0.677- 5 1.65 7 1.65
4 0.350 0.547 0.502- 7 1.65 8 1.66
5 0.334 0.217 0.581- 9 1.49 10 1.50 1 1.65 3 1.65
6 0.617 0.301 0.452- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.290 0.511 0.651- 13 1.48 14 1.49 4 1.65 3 1.65
8 0.496 0.589 0.434- 16 1.49 17 1.49 2 1.65 4 1.66
9 0.345 0.098 0.670- 5 1.49
10 0.222 0.205 0.483- 5 1.50
11 0.661 0.234 0.327- 6 1.49
12 0.715 0.286 0.563- 6 1.49
13 0.147 0.551 0.649- 7 1.48
14 0.368 0.581 0.757- 7 1.49
15 0.343 0.920 0.505- 18 0.74
16 0.468 0.636 0.295- 8 1.49
17 0.557 0.693 0.522- 8 1.49
18 0.315 0.863 0.543- 15 0.74
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)
0.474269100 0.230302760 0.495566080
0.599396400 0.461691350 0.423886360
0.307383810 0.348260000 0.677432890
0.350334400 0.546981290 0.501789890
0.334133830 0.217204860 0.581118780
0.616502780 0.300630200 0.452428330
0.290420150 0.510589200 0.651113750
0.495754770 0.589281100 0.433894550
0.344702740 0.098436170 0.669743710
0.221915070 0.205350520 0.482964110
0.661089150 0.233691030 0.326908400
0.715409530 0.286281340 0.563078770
0.147440760 0.550562100 0.649407560
0.368422750 0.580765470 0.756700450
0.342937540 0.920405590 0.505072600
0.467925900 0.636199980 0.295161760
0.557157110 0.692962960 0.521925550
0.314890150 0.862921880 0.542864260
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)
0.47426910 0.23030276 0.49556608
0.59939640 0.46169135 0.42388636
0.30738381 0.34826000 0.67743289
0.35033440 0.54698129 0.50178989
0.33413383 0.21720486 0.58111878
0.61650278 0.30063020 0.45242833
0.29042015 0.51058920 0.65111375
0.49575477 0.58928110 0.43389455
0.34470274 0.09843617 0.66974371
0.22191507 0.20535052 0.48296411
0.66108915 0.23369103 0.32690840
0.71540953 0.28628134 0.56307877
0.14744076 0.55056210 0.64940756
0.36842275 0.58076547 0.75670045
0.34293754 0.92040559 0.50507260
0.46792590 0.63619998 0.29516176
0.55715711 0.69296296 0.52192555
0.31489015 0.86292188 0.54286426
position of ions in cartesian coordinates (Angst):
4.74269100 2.30302760 4.95566080
5.99396400 4.61691350 4.23886360
3.07383810 3.48260000 6.77432890
3.50334400 5.46981290 5.01789890
3.34133830 2.17204860 5.81118780
6.16502780 3.00630200 4.52428330
2.90420150 5.10589200 6.51113750
4.95754770 5.89281100 4.33894550
3.44702740 0.98436170 6.69743710
2.21915070 2.05350520 4.82964110
6.61089150 2.33691030 3.26908400
7.15409530 2.86281340 5.63078770
1.47440760 5.50562100 6.49407560
3.68422750 5.80765470 7.56700450
3.42937540 9.20405590 5.05072600
4.67925900 6.36199980 2.95161760
5.57157110 6.92962960 5.21925550
3.14890150 8.62921880 5.42864260
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1341
Maximum index for augmentation-charges 4064 (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) : 0.3702548E+03 (-0.1431759E+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 = 1090.88089472
-Hartree energ DENC = -2883.78033048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08931412
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00214901
eigenvalues EBANDS = -269.65774080
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.25480654 eV
energy without entropy = 370.25695555 energy(sigma->0) = 370.25552287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3667075E+03 (-0.3546773E+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 = 1090.88089472
-Hartree energ DENC = -2883.78033048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08931412
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01286192
eigenvalues EBANDS = -636.38029639
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.54726189 eV
energy without entropy = 3.53439996 energy(sigma->0) = 3.54297458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1001857E+03 (-0.9989486E+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 = 1090.88089472
-Hartree energ DENC = -2883.78033048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08931412
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01485877
eigenvalues EBANDS = -736.56797658
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.63842147 eV
energy without entropy = -96.65328023 energy(sigma->0) = -96.64337439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4402159E+01 (-0.4390214E+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 = 1090.88089472
-Hartree energ DENC = -2883.78033048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08931412
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01788035
eigenvalues EBANDS = -740.97315669
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.04057999 eV
energy without entropy = -101.05846034 energy(sigma->0) = -101.04654010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8798955E-01 (-0.8793020E-01)
number of electron 49.9999997 magnetization
augmentation part 2.6886531 magnetization
Broyden mixing:
rms(total) = 0.22527E+01 rms(broyden)= 0.22518E+01
rms(prec ) = 0.27556E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.88089472
-Hartree energ DENC = -2883.78033048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08931412
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01757490
eigenvalues EBANDS = -741.06084080
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.12856954 eV
energy without entropy = -101.14614445 energy(sigma->0) = -101.13442784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8570727E+01 (-0.3076539E+01)
number of electron 49.9999996 magnetization
augmentation part 2.1178237 magnetization
Broyden mixing:
rms(total) = 0.11795E+01 rms(broyden)= 0.11791E+01
rms(prec ) = 0.13115E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1843
1.1843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.88089472
-Hartree energ DENC = -2984.86981738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.88357101
PAW double counting = 3133.28528173 -3071.64926412
entropy T*S EENTRO = 0.01861091
eigenvalues EBANDS = -636.74227091
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.55784285 eV
energy without entropy = -92.57645376 energy(sigma->0) = -92.56404648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8415714E+00 (-0.1716626E+00)
number of electron 49.9999996 magnetization
augmentation part 2.0339495 magnetization
Broyden mixing:
rms(total) = 0.47868E+00 rms(broyden)= 0.47861E+00
rms(prec ) = 0.58250E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2764
1.1127 1.4401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.88089472
-Hartree energ DENC = -3010.67412686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.01259571
PAW double counting = 4805.23994663 -4743.71193493
entropy T*S EENTRO = 0.01673657
eigenvalues EBANDS = -612.11553448
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.71627144 eV
energy without entropy = -91.73300801 energy(sigma->0) = -91.72185030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3720459E+00 (-0.5392147E-01)
number of electron 49.9999997 magnetization
augmentation part 2.0540946 magnetization
Broyden mixing:
rms(total) = 0.16162E+00 rms(broyden)= 0.16161E+00
rms(prec ) = 0.22067E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4719
2.1966 1.1095 1.1095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.88089472
-Hartree energ DENC = -3026.21352617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.30495422
PAW double counting = 5561.37595501 -5499.85575094
entropy T*S EENTRO = 0.01493608
eigenvalues EBANDS = -597.48683967
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34422555 eV
energy without entropy = -91.35916163 energy(sigma->0) = -91.34920425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8108067E-01 (-0.1283976E-01)
number of electron 49.9999997 magnetization
augmentation part 2.0548044 magnetization
Broyden mixing:
rms(total) = 0.42038E-01 rms(broyden)= 0.42017E-01
rms(prec ) = 0.84493E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5764
2.4392 1.0896 1.0896 1.6872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.88089472
-Hartree energ DENC = -3041.98705113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30648462
PAW double counting = 5855.23644291 -5793.77162597
entropy T*S EENTRO = 0.01458889
eigenvalues EBANDS = -582.57803011
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26314488 eV
energy without entropy = -91.27773377 energy(sigma->0) = -91.26800784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8635183E-02 (-0.3898016E-02)
number of electron 49.9999997 magnetization
augmentation part 2.0454669 magnetization
Broyden mixing:
rms(total) = 0.28242E-01 rms(broyden)= 0.28231E-01
rms(prec ) = 0.51714E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6518
2.4936 2.4936 0.9597 1.1562 1.1562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.88089472
-Hartree energ DENC = -3051.46821279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67425473
PAW double counting = 5866.01252106 -5804.55871957
entropy T*S EENTRO = 0.01501721
eigenvalues EBANDS = -573.44541625
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25450970 eV
energy without entropy = -91.26952691 energy(sigma->0) = -91.25951543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4388582E-02 (-0.1096339E-02)
number of electron 49.9999997 magnetization
augmentation part 2.0518531 magnetization
Broyden mixing:
rms(total) = 0.14273E-01 rms(broyden)= 0.14265E-01
rms(prec ) = 0.29573E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6210
2.7338 2.0066 1.7018 0.9658 1.1590 1.1590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.88089472
-Hartree energ DENC = -3053.14004190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60023017
PAW double counting = 5786.86012462 -5725.36329884
entropy T*S EENTRO = 0.01524974
eigenvalues EBANDS = -571.74720800
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25889828 eV
energy without entropy = -91.27414802 energy(sigma->0) = -91.26398153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2915306E-02 (-0.2318367E-03)
number of electron 49.9999997 magnetization
augmentation part 2.0513030 magnetization
Broyden mixing:
rms(total) = 0.90518E-02 rms(broyden)= 0.90512E-02
rms(prec ) = 0.18501E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7960
3.6601 2.5381 2.0927 1.1492 1.1492 0.9603 1.0223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.88089472
-Hartree energ DENC = -3055.88811496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69819922
PAW double counting = 5809.15489037 -5747.65744436
entropy T*S EENTRO = 0.01512627
eigenvalues EBANDS = -569.10051604
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26181358 eV
energy without entropy = -91.27693985 energy(sigma->0) = -91.26685567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3853342E-02 (-0.1617911E-03)
number of electron 49.9999997 magnetization
augmentation part 2.0502107 magnetization
Broyden mixing:
rms(total) = 0.53042E-02 rms(broyden)= 0.53018E-02
rms(prec ) = 0.96597E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7356
3.7509 2.4129 2.1949 0.9354 1.1272 1.1272 1.1680 1.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.88089472
-Hartree energ DENC = -3057.69092940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71234006
PAW double counting = 5804.61704328 -5743.11546505
entropy T*S EENTRO = 0.01511819
eigenvalues EBANDS = -567.31981992
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26566693 eV
energy without entropy = -91.28078512 energy(sigma->0) = -91.27070632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 813
total energy-change (2. order) :-0.2670320E-02 (-0.6829392E-04)
number of electron 49.9999997 magnetization
augmentation part 2.0508641 magnetization
Broyden mixing:
rms(total) = 0.39768E-02 rms(broyden)= 0.39748E-02
rms(prec ) = 0.67956E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8472
5.0655 2.5028 2.3965 1.1381 1.1381 0.9164 1.0480 1.2097 1.2097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.88089472
-Hartree energ DENC = -3058.00178631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70919908
PAW double counting = 5805.84751167 -5744.34640096
entropy T*S EENTRO = 0.01536241
eigenvalues EBANDS = -567.00826905
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26833725 eV
energy without entropy = -91.28369966 energy(sigma->0) = -91.27345805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1918436E-02 (-0.3970590E-04)
number of electron 49.9999997 magnetization
augmentation part 2.0497674 magnetization
Broyden mixing:
rms(total) = 0.33794E-02 rms(broyden)= 0.33779E-02
rms(prec ) = 0.49867E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8798
5.8495 2.7437 2.0697 2.0697 1.1246 1.1246 0.9359 0.9359 0.9722 0.9722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.88089472
-Hartree energ DENC = -3058.43270771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71935523
PAW double counting = 5812.09518420 -5750.59783933
entropy T*S EENTRO = 0.01535411
eigenvalues EBANDS = -566.58564810
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27025568 eV
energy without entropy = -91.28560979 energy(sigma->0) = -91.27537372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1006030E-02 (-0.1670924E-04)
number of electron 49.9999997 magnetization
augmentation part 2.0497284 magnetization
Broyden mixing:
rms(total) = 0.15863E-02 rms(broyden)= 0.15851E-02
rms(prec ) = 0.26190E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9751
6.7500 3.0264 2.5216 1.9250 1.1734 1.1734 0.9382 1.0920 1.0920 1.0171
1.0171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.88089472
-Hartree energ DENC = -3058.40420224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71190114
PAW double counting = 5809.48799614 -5747.98983931
entropy T*S EENTRO = 0.01528146
eigenvalues EBANDS = -566.60844482
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27126171 eV
energy without entropy = -91.28654318 energy(sigma->0) = -91.27635553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.8134120E-03 (-0.1284971E-04)
number of electron 49.9999997 magnetization
augmentation part 2.0501890 magnetization
Broyden mixing:
rms(total) = 0.14767E-02 rms(broyden)= 0.14759E-02
rms(prec ) = 0.19561E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9603
7.0162 3.3482 2.4920 2.1437 1.4499 0.9734 0.9734 1.1508 1.1508 0.9624
0.9624 0.9007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.88089472
-Hartree energ DENC = -3058.34065602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70813268
PAW double counting = 5808.94506568 -5747.44550902
entropy T*S EENTRO = 0.01525358
eigenvalues EBANDS = -566.67040794
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27207513 eV
energy without entropy = -91.28732870 energy(sigma->0) = -91.27715965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2127475E-03 (-0.1474894E-05)
number of electron 49.9999997 magnetization
augmentation part 2.0502068 magnetization
Broyden mixing:
rms(total) = 0.96797E-03 rms(broyden)= 0.96789E-03
rms(prec ) = 0.12576E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0355
7.3322 3.7742 2.5768 2.5768 1.6367 1.0659 1.0659 1.1812 1.1812 1.1186
1.1186 0.9170 0.9170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.88089472
-Hartree energ DENC = -3058.32638416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70644973
PAW double counting = 5807.38020855 -5745.88046173
entropy T*S EENTRO = 0.01527931
eigenvalues EBANDS = -566.68342549
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27228787 eV
energy without entropy = -91.28756719 energy(sigma->0) = -91.27738098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 612
total energy-change (2. order) :-0.1667774E-03 (-0.5023021E-05)
number of electron 49.9999997 magnetization
augmentation part 2.0499853 magnetization
Broyden mixing:
rms(total) = 0.74122E-03 rms(broyden)= 0.74027E-03
rms(prec ) = 0.95224E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0070
7.4598 4.2747 2.5300 2.5300 1.9240 1.0914 1.0914 1.1492 1.1492 1.0741
1.0741 0.9462 0.9023 0.9023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.88089472
-Hartree energ DENC = -3058.32302796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70650516
PAW double counting = 5807.49386722 -5745.99425057
entropy T*S EENTRO = 0.01531199
eigenvalues EBANDS = -566.68690641
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27245465 eV
energy without entropy = -91.28776664 energy(sigma->0) = -91.27755865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1726086E-04 (-0.4699955E-06)
number of electron 49.9999997 magnetization
augmentation part 2.0500204 magnetization
Broyden mixing:
rms(total) = 0.35778E-03 rms(broyden)= 0.35770E-03
rms(prec ) = 0.46393E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9823
7.7283 4.4405 2.7626 2.3430 1.9654 1.1034 1.1034 1.1580 1.1580 0.9339
0.9339 1.0255 1.0255 1.0265 1.0265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.88089472
-Hartree energ DENC = -3058.31985046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70677503
PAW double counting = 5807.82867635 -5746.32896150
entropy T*S EENTRO = 0.01528795
eigenvalues EBANDS = -566.69044520
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27247191 eV
energy without entropy = -91.28775987 energy(sigma->0) = -91.27756790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.1360662E-04 (-0.3801027E-06)
number of electron 49.9999997 magnetization
augmentation part 2.0499878 magnetization
Broyden mixing:
rms(total) = 0.12423E-03 rms(broyden)= 0.12388E-03
rms(prec ) = 0.19138E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9842
7.8141 4.6921 2.6442 2.6229 1.7596 1.7596 1.1500 1.1500 1.0804 1.0804
1.1430 1.1430 0.9230 0.9230 0.9311 0.9311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.88089472
-Hartree energ DENC = -3058.32730720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70735486
PAW double counting = 5808.00697649 -5746.50741246
entropy T*S EENTRO = 0.01528653
eigenvalues EBANDS = -566.68342964
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27248552 eV
energy without entropy = -91.28777204 energy(sigma->0) = -91.27758103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1757806E-04 (-0.2134403E-06)
number of electron 49.9999997 magnetization
augmentation part 2.0500121 magnetization
Broyden mixing:
rms(total) = 0.74327E-04 rms(broyden)= 0.74208E-04
rms(prec ) = 0.10352E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0094
7.9929 4.9873 2.9926 2.7227 2.3229 1.9495 1.1027 1.1027 1.1406 1.1406
1.0106 1.0106 1.0154 1.0154 0.9322 0.9322 0.7890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.88089472
-Hartree energ DENC = -3058.32077133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70698874
PAW double counting = 5807.93973709 -5746.44023760
entropy T*S EENTRO = 0.01528293
eigenvalues EBANDS = -566.68954884
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27250310 eV
energy without entropy = -91.28778602 energy(sigma->0) = -91.27759741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 490
total energy-change (2. order) :-0.2709362E-05 (-0.7754159E-07)
number of electron 49.9999997 magnetization
augmentation part 2.0500121 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.88089472
-Hartree energ DENC = -3058.32094867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70703037
PAW double counting = 5808.00758264 -5746.50808701
entropy T*S EENTRO = 0.01528030
eigenvalues EBANDS = -566.68940935
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27250581 eV
energy without entropy = -91.28778611 energy(sigma->0) = -91.27759924
--------------------------------------------------------------------------------------------------------
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 -79.7095 2 -79.7323 3 -79.6883 4 -79.7352 5 -93.1321
6 -93.1716 7 -93.1881 8 -93.2020 9 -39.6529 10 -39.6035
11 -39.6557 12 -39.6458 13 -39.7941 14 -39.7777 15 -40.6113
16 -39.7250 17 -39.6926 18 -40.5965
E-fermi : -5.7116 XC(G=0): -2.5810 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3187 2.00000
2 -23.8116 2.00000
3 -23.7452 2.00000
4 -23.2456 2.00000
5 -14.1998 2.00000
6 -13.0572 2.00000
7 -12.9704 2.00000
8 -11.0196 2.00000
9 -10.3635 2.00000
10 -9.6177 2.00000
11 -9.3693 2.00000
12 -9.3204 2.00000
13 -9.1901 2.00000
14 -8.9990 2.00000
15 -8.7260 2.00000
16 -8.6426 2.00000
17 -8.0920 2.00000
18 -7.6880 2.00000
19 -7.5132 2.00000
20 -7.2207 2.00000
21 -7.0345 2.00000
22 -6.8986 2.00000
23 -6.2860 2.00037
24 -6.1319 2.01135
25 -5.8699 1.97589
26 0.1744 0.00000
27 0.3571 0.00000
28 0.5250 0.00000
29 0.5919 0.00000
30 0.7031 0.00000
31 1.1638 0.00000
32 1.3769 0.00000
33 1.5122 0.00000
34 1.5370 0.00000
35 1.7474 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3192 2.00000
2 -23.8121 2.00000
3 -23.7455 2.00000
4 -23.2462 2.00000
5 -14.2000 2.00000
6 -13.0576 2.00000
7 -12.9708 2.00000
8 -11.0200 2.00000
9 -10.3621 2.00000
10 -9.6190 2.00000
11 -9.3689 2.00000
12 -9.3214 2.00000
13 -9.1925 2.00000
14 -8.9990 2.00000
15 -8.7251 2.00000
16 -8.6438 2.00000
17 -8.0922 2.00000
18 -7.6894 2.00000
19 -7.5146 2.00000
20 -7.2209 2.00000
21 -7.0356 2.00000
22 -6.8992 2.00000
23 -6.2856 2.00038
24 -6.1317 2.01140
25 -5.8752 1.98921
26 0.2900 0.00000
27 0.3344 0.00000
28 0.4912 0.00000
29 0.7000 0.00000
30 0.7940 0.00000
31 0.9381 0.00000
32 1.2904 0.00000
33 1.4788 0.00000
34 1.5083 0.00000
35 1.7344 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3191 2.00000
2 -23.8121 2.00000
3 -23.7457 2.00000
4 -23.2461 2.00000
5 -14.1993 2.00000
6 -13.0594 2.00000
7 -12.9718 2.00000
8 -11.0195 2.00000
9 -10.2877 2.00000
10 -9.7054 2.00000
11 -9.4992 2.00000
12 -9.3296 2.00000
13 -9.1937 2.00000
14 -8.8202 2.00000
15 -8.7216 2.00000
16 -8.6370 2.00000
17 -8.1194 2.00000
18 -7.6877 2.00000
19 -7.5127 2.00000
20 -7.2161 2.00000
21 -7.0484 2.00000
22 -6.9062 2.00000
23 -6.2814 2.00042
24 -6.1311 2.01151
25 -5.8737 1.98557
26 0.2446 0.00000
27 0.2813 0.00000
28 0.5238 0.00000
29 0.5480 0.00000
30 0.9385 0.00000
31 0.9798 0.00000
32 1.3449 0.00000
33 1.5502 0.00000
34 1.6926 0.00000
35 1.8043 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3191 2.00000
2 -23.8122 2.00000
3 -23.7455 2.00000
4 -23.2462 2.00000
5 -14.2000 2.00000
6 -13.0575 2.00000
7 -12.9706 2.00000
8 -11.0202 2.00000
9 -10.3634 2.00000
10 -9.6183 2.00000
11 -9.3698 2.00000
12 -9.3210 2.00000
13 -9.1907 2.00000
14 -8.9998 2.00000
15 -8.7268 2.00000
16 -8.6424 2.00000
17 -8.0928 2.00000
18 -7.6888 2.00000
19 -7.5139 2.00000
20 -7.2216 2.00000
21 -7.0337 2.00000
22 -6.8994 2.00000
23 -6.2883 2.00035
24 -6.1320 2.01134
25 -5.8716 1.98010
26 0.2232 0.00000
27 0.4535 0.00000
28 0.5112 0.00000
29 0.6922 0.00000
30 0.7142 0.00000
31 0.7861 0.00000
32 1.3400 0.00000
33 1.4484 0.00000
34 1.6898 0.00000
35 1.7156 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3190 2.00000
2 -23.8122 2.00000
3 -23.7456 2.00000
4 -23.2462 2.00000
5 -14.1993 2.00000
6 -13.0596 2.00000
7 -12.9718 2.00000
8 -11.0194 2.00000
9 -10.2859 2.00000
10 -9.7055 2.00000
11 -9.4997 2.00000
12 -9.3301 2.00000
13 -9.1956 2.00000
14 -8.8193 2.00000
15 -8.7204 2.00000
16 -8.6378 2.00000
17 -8.1190 2.00000
18 -7.6881 2.00000
19 -7.5131 2.00000
20 -7.2154 2.00000
21 -7.0489 2.00000
22 -6.9058 2.00000
23 -6.2804 2.00044
24 -6.1305 2.01163
25 -5.8784 1.99658
26 0.2932 0.00000
27 0.3378 0.00000
28 0.4942 0.00000
29 0.6317 0.00000
30 0.9346 0.00000
31 1.0386 0.00000
32 1.3885 0.00000
33 1.4173 0.00000
34 1.5086 0.00000
35 1.6263 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3191 2.00000
2 -23.8120 2.00000
3 -23.7457 2.00000
4 -23.2462 2.00000
5 -14.1993 2.00000
6 -13.0594 2.00000
7 -12.9718 2.00000
8 -11.0194 2.00000
9 -10.2874 2.00000
10 -9.7053 2.00000
11 -9.4995 2.00000
12 -9.3295 2.00000
13 -9.1940 2.00000
14 -8.8201 2.00000
15 -8.7217 2.00000
16 -8.6365 2.00000
17 -8.1197 2.00000
18 -7.6878 2.00000
19 -7.5128 2.00000
20 -7.2160 2.00000
21 -7.0472 2.00000
22 -6.9060 2.00000
23 -6.2829 2.00041
24 -6.1305 2.01163
25 -5.8746 1.98755
26 0.2090 0.00000
27 0.3243 0.00000
28 0.5720 0.00000
29 0.6406 0.00000
30 0.9289 0.00000
31 1.1018 0.00000
32 1.2593 0.00000
33 1.4189 0.00000
34 1.4878 0.00000
35 1.7197 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3191 2.00000
2 -23.8121 2.00000
3 -23.7455 2.00000
4 -23.2462 2.00000
5 -14.2000 2.00000
6 -13.0576 2.00000
7 -12.9707 2.00000
8 -11.0201 2.00000
9 -10.3618 2.00000
10 -9.6192 2.00000
11 -9.3691 2.00000
12 -9.3214 2.00000
13 -9.1926 2.00000
14 -8.9994 2.00000
15 -8.7249 2.00000
16 -8.6432 2.00000
17 -8.0927 2.00000
18 -7.6890 2.00000
19 -7.5145 2.00000
20 -7.2208 2.00000
21 -7.0343 2.00000
22 -6.8992 2.00000
23 -6.2871 2.00036
24 -6.1309 2.01156
25 -5.8765 1.99217
26 0.2593 0.00000
27 0.4207 0.00000
28 0.4909 0.00000
29 0.7193 0.00000
30 0.9215 0.00000
31 0.9602 0.00000
32 1.1712 0.00000
33 1.3721 0.00000
34 1.6084 0.00000
35 1.6779 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3186 2.00000
2 -23.8117 2.00000
3 -23.7452 2.00000
4 -23.2458 2.00000
5 -14.1991 2.00000
6 -13.0593 2.00000
7 -12.9715 2.00000
8 -11.0190 2.00000
9 -10.2855 2.00000
10 -9.7051 2.00000
11 -9.4996 2.00000
12 -9.3297 2.00000
13 -9.1956 2.00000
14 -8.8189 2.00000
15 -8.7201 2.00000
16 -8.6369 2.00000
17 -8.1191 2.00000
18 -7.6874 2.00000
19 -7.5127 2.00000
20 -7.2145 2.00000
21 -7.0471 2.00000
22 -6.9051 2.00000
23 -6.2813 2.00042
24 -6.1292 2.01191
25 -5.8788 1.99746
26 0.2325 0.00000
27 0.3744 0.00000
28 0.5377 0.00000
29 0.6485 0.00000
30 1.0830 0.00000
31 1.1857 0.00000
32 1.3667 0.00000
33 1.4261 0.00000
34 1.4852 0.00000
35 1.6810 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
13.686 -16.770 -0.028 -0.021 -0.002 0.035 0.026 0.002
-16.770 20.578 0.036 0.026 0.002 -0.045 -0.033 -0.002
-0.028 0.036 -10.245 0.013 -0.040 12.656 -0.017 0.053
-0.021 0.026 0.013 -10.253 0.061 -0.017 12.665 -0.082
-0.002 0.002 -0.040 0.061 -10.358 0.053 -0.082 12.806
0.035 -0.045 12.656 -0.017 0.053 -15.552 0.023 -0.071
0.026 -0.033 -0.017 12.665 -0.082 0.023 -15.565 0.110
0.002 -0.002 0.053 -0.082 12.806 -0.071 0.110 -15.754
total augmentation occupancy for first ion, spin component: 1
3.014 0.576 0.097 0.069 0.005 0.039 0.028 0.002
0.576 0.138 0.091 0.067 0.004 0.018 0.013 0.001
0.097 0.091 2.249 -0.031 0.078 0.269 -0.018 0.054
0.069 0.067 -0.031 2.286 -0.118 -0.018 0.283 -0.084
0.005 0.004 0.078 -0.118 2.483 0.054 -0.084 0.425
0.039 0.018 0.269 -0.018 0.054 0.036 -0.006 0.015
0.028 0.013 -0.018 0.283 -0.084 -0.006 0.041 -0.024
0.002 0.001 0.054 -0.084 0.425 0.015 -0.024 0.081
------------------------ 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 335.23799 1130.73548 -375.09470 -70.25757 -137.56529 -685.21781
Hartree 988.17661 1607.36565 462.78373 -51.64618 -90.40033 -445.65390
E(xc) -204.30624 -203.90564 -204.70489 0.05208 -0.17839 -0.62065
Local -1898.21629 -3298.86646 -678.14229 123.22522 221.06627 1107.48370
n-local 14.67679 14.63635 15.62250 -1.06376 0.96427 1.13950
augment 7.36856 6.97065 7.87614 0.09632 0.09839 0.72516
Kinetic 745.64602 733.05871 760.54339 -0.33889 5.98340 22.10408
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.8835022 -2.4722068 -3.5830754 0.0672229 -0.0316665 -0.0399081
in kB -6.2220591 -3.9609138 -5.7407223 0.1077031 -0.0507353 -0.0639399
external PRESSURE = -5.3078984 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
-----------------------------------------------------------------------------------------------
-.361E+02 0.174E+03 0.597E+02 0.355E+02 -.185E+03 -.681E+02 0.598E+00 0.115E+02 0.855E+01 0.191E-03 -.103E-03 -.153E-03
-.187E+03 -.688E+02 0.999E+02 0.203E+03 0.753E+02 -.107E+03 -.169E+02 -.654E+01 0.752E+01 0.177E-03 0.169E-03 -.173E-03
0.967E+02 0.557E+02 -.209E+03 -.982E+02 -.616E+02 0.232E+03 0.148E+01 0.610E+01 -.233E+02 -.388E-03 0.235E-03 -.385E-03
0.128E+03 -.121E+03 0.857E+02 -.144E+03 0.120E+03 -.102E+03 0.163E+02 0.595E+00 0.158E+02 0.149E-03 0.292E-03 -.863E-04
0.101E+03 0.148E+03 -.166E+02 -.103E+03 -.151E+03 0.168E+02 0.261E+01 0.263E+01 -.277E+00 -.145E-03 -.652E-03 -.318E-03
-.163E+03 0.900E+02 0.377E+02 0.166E+03 -.917E+02 -.378E+02 -.313E+01 0.155E+01 0.118E+00 0.179E-03 0.477E-03 -.170E-03
0.100E+03 -.109E+03 -.127E+03 -.101E+03 0.111E+03 0.129E+03 0.789E+00 -.244E+01 -.156E+01 -.905E-04 0.793E-03 -.669E-04
-.492E+02 -.159E+03 0.772E+02 0.499E+02 0.162E+03 -.778E+02 -.799E+00 -.330E+01 0.641E+00 0.215E-03 -.233E-03 -.321E-04
0.566E+01 0.408E+02 -.314E+02 -.544E+01 -.433E+02 0.333E+02 -.232E+00 0.258E+01 -.191E+01 -.183E-04 -.894E-04 -.101E-04
0.436E+02 0.194E+02 0.282E+02 -.458E+02 -.196E+02 -.302E+02 0.235E+01 0.242E+00 0.205E+01 -.111E-04 -.348E-04 -.716E-05
-.268E+02 0.263E+02 0.410E+02 0.278E+02 -.277E+02 -.436E+02 -.935E+00 0.143E+01 0.268E+01 0.771E-05 0.272E-04 -.262E-05
-.433E+02 0.131E+02 -.288E+02 0.453E+02 -.134E+02 0.312E+02 -.210E+01 0.288E+00 -.234E+01 0.124E-05 0.338E-04 -.270E-04
0.490E+02 -.201E+02 -.115E+02 -.522E+02 0.209E+02 0.115E+02 0.309E+01 -.879E+00 0.619E-01 0.134E-04 0.356E-04 0.230E-04
-.116E+02 -.292E+02 -.456E+02 0.132E+02 0.307E+02 0.479E+02 -.167E+01 -.148E+01 -.226E+01 -.135E-04 0.755E-04 0.193E-04
-.916E+00 -.107E+02 0.140E+02 0.297E+01 0.148E+02 -.168E+02 -.195E+01 -.399E+01 0.262E+01 -.444E-05 -.297E-04 0.394E-04
0.338E+01 -.263E+02 0.483E+02 -.396E+01 0.273E+02 -.512E+02 0.596E+00 -.984E+00 0.297E+01 0.332E-04 -.592E-05 0.218E-04
-.271E+02 -.412E+02 -.178E+02 0.284E+02 0.433E+02 0.195E+02 -.128E+01 -.219E+01 -.187E+01 -.330E-04 -.262E-04 -.335E-04
0.164E+02 0.905E+01 -.111E+02 -.185E+02 -.133E+02 0.139E+02 0.195E+01 0.398E+01 -.263E+01 0.327E-04 0.396E-04 0.106E-05
-----------------------------------------------------------------------------------------------
-.782E+00 -.911E+01 -.690E+01 0.711E-14 0.124E-12 0.178E-14 0.775E+00 0.913E+01 0.691E+01 0.296E-03 0.100E-02 -.136E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74269 2.30303 4.95566 -0.026139 0.068198 0.080906
5.99396 4.61691 4.23886 -0.223237 0.022831 0.053492
3.07384 3.48260 6.77433 -0.022000 0.208394 -0.022105
3.50334 5.46981 5.01790 0.299116 0.103069 -0.128782
3.34134 2.17205 5.81119 0.039533 -0.076492 -0.093889
6.16503 3.00630 4.52428 -0.050196 -0.125260 -0.004865
2.90420 5.10589 6.51114 0.057081 -0.134314 -0.047588
4.95755 5.89281 4.33895 -0.144638 0.001970 0.021199
3.44703 0.98436 6.69744 -0.018111 0.095158 0.015660
2.21915 2.05351 4.82964 0.100831 -0.045127 0.052766
6.61089 2.33691 3.26908 0.015594 0.066654 0.076055
7.15410 2.86281 5.63079 -0.020940 -0.056129 -0.035541
1.47441 5.50562 6.49408 -0.033296 -0.073015 0.075561
3.68423 5.80765 7.56700 -0.028484 0.028868 0.019578
3.42938 9.20406 5.05073 0.101245 0.140828 -0.167642
4.67926 6.36200 2.95162 0.012416 0.028141 0.127675
5.57157 6.92963 5.21926 0.055673 -0.023078 -0.122602
3.14890 8.62922 5.42864 -0.114446 -0.230697 0.100125
-----------------------------------------------------------------------------------
total drift: -0.006703 0.024446 0.014854
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2725058052 eV
energy without entropy= -91.2877861059 energy(sigma->0) = -91.27759924
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.977 0.004 4.214
2 1.237 2.971 0.005 4.213
3 1.240 2.961 0.006 4.207
4 1.240 2.960 0.005 4.205
5 0.673 0.951 0.302 1.926
6 0.671 0.950 0.305 1.926
7 0.676 0.957 0.299 1.931
8 0.673 0.947 0.297 1.917
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.152
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.159 0.001 0.000 0.160
16 0.151 0.001 0.000 0.152
17 0.152 0.001 0.000 0.152
18 0.159 0.001 0.000 0.160
--------------------------------------------------
tot 9.17 15.68 1.22 26.08
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.793
User time (sec): 160.889
System time (sec): 0.904
Elapsed time (sec): 162.059
Maximum memory used (kb): 896108.
Average memory used (kb): N/A
Minor page faults: 147460
Major page faults: 0
Voluntary context switches: 4202