iterations/neb0_image07_iter17_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 21:15:16
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 0.470 0.224 0.485- 6 1.64 5 1.65
2 0.556 0.462 0.391- 8 1.67 6 1.68
3 0.331 0.359 0.672- 5 1.62 7 1.67
4 0.360 0.605 0.548- 7 1.72 8 1.73
5 0.332 0.228 0.577- 9 1.49 10 1.51 3 1.62 1 1.65
6 0.603 0.309 0.440- 11 1.50 12 1.50 1 1.64 2 1.68
7 0.290 0.521 0.681- 14 1.54 13 1.56 3 1.67 4 1.72
8 0.497 0.610 0.443- 17 1.50 16 1.59 2 1.67 4 1.73
9 0.333 0.110 0.668- 5 1.49
10 0.215 0.227 0.483- 5 1.51
11 0.665 0.235 0.326- 6 1.50
12 0.697 0.323 0.556- 6 1.50
13 0.135 0.518 0.695- 7 1.56
14 0.343 0.558 0.821- 7 1.54
15 0.337 0.816 0.420- 18 0.71
16 0.522 0.684 0.304- 8 1.59
17 0.596 0.677 0.532- 8 1.50
18 0.326 0.805 0.489- 15 0.71
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)
0.469936050 0.224143210 0.485480050
0.555580990 0.462250030 0.390625500
0.330850130 0.359346390 0.671911320
0.359806980 0.604746170 0.548338430
0.332396270 0.228275330 0.577270750
0.602912970 0.309373240 0.440122700
0.290159880 0.521300440 0.681339400
0.496513230 0.609867960 0.442522280
0.333472830 0.109620200 0.668001790
0.215325070 0.227436540 0.482602520
0.665341350 0.234981540 0.326443280
0.697468060 0.322856410 0.555602890
0.135224850 0.518388540 0.694922990
0.343016110 0.558471160 0.821207490
0.337180780 0.815505260 0.419642820
0.522320750 0.683907790 0.303995020
0.596351240 0.676654740 0.531982200
0.326228610 0.805393010 0.489046580
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)
0.46993605 0.22414321 0.48548005
0.55558099 0.46225003 0.39062550
0.33085013 0.35934639 0.67191132
0.35980698 0.60474617 0.54833843
0.33239627 0.22827533 0.57727075
0.60291297 0.30937324 0.44012270
0.29015988 0.52130044 0.68133940
0.49651323 0.60986796 0.44252228
0.33347283 0.10962020 0.66800179
0.21532507 0.22743654 0.48260252
0.66534135 0.23498154 0.32644328
0.69746806 0.32285641 0.55560289
0.13522485 0.51838854 0.69492299
0.34301611 0.55847116 0.82120749
0.33718078 0.81550526 0.41964282
0.52232075 0.68390779 0.30399502
0.59635124 0.67665474 0.53198220
0.32622861 0.80539301 0.48904658
position of ions in cartesian coordinates (Angst):
4.69936050 2.24143210 4.85480050
5.55580990 4.62250030 3.90625500
3.30850130 3.59346390 6.71911320
3.59806980 6.04746170 5.48338430
3.32396270 2.28275330 5.77270750
6.02912970 3.09373240 4.40122700
2.90159880 5.21300440 6.81339400
4.96513230 6.09867960 4.42522280
3.33472830 1.09620200 6.68001790
2.15325070 2.27436540 4.82602520
6.65341350 2.34981540 3.26443280
6.97468060 3.22856410 5.55602890
1.35224850 5.18388540 6.94922990
3.43016110 5.58471160 8.21207490
3.37180780 8.15505260 4.19642820
5.22320750 6.83907790 3.03995020
5.96351240 6.76654740 5.31982200
3.26228610 8.05393010 4.89046580
--------------------------------------------------------------------------------------------------------
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 1339
Maximum index for augmentation-charges 4070 (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) : 0.3678267E+03 (-0.1423188E+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 = 1025.67108977
-Hartree energ DENC = -2828.23444380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.65288594
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00134226
eigenvalues EBANDS = -261.98627291
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.82673473 eV
energy without entropy = 367.82807699 energy(sigma->0) = 367.82718215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3649946E+03 (-0.3529079E+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 = 1025.67108977
-Hartree energ DENC = -2828.23444380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.65288594
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00182466
eigenvalues EBANDS = -626.98405488
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.83211968 eV
energy without entropy = 2.83029502 energy(sigma->0) = 2.83151146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.9840077E+02 (-0.9804124E+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 = 1025.67108977
-Hartree energ DENC = -2828.23444380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.65288594
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01332746
eigenvalues EBANDS = -725.39632850
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.56865114 eV
energy without entropy = -95.58197860 energy(sigma->0) = -95.57309362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4203476E+01 (-0.4190038E+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 = 1025.67108977
-Hartree energ DENC = -2828.23444380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.65288594
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01338336
eigenvalues EBANDS = -729.59986010
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.77212684 eV
energy without entropy = -99.78551020 energy(sigma->0) = -99.77658796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8378008E-01 (-0.8373980E-01)
number of electron 50.0000010 magnetization
augmentation part 2.6856614 magnetization
Broyden mixing:
rms(total) = 0.21850E+01 rms(broyden)= 0.21841E+01
rms(prec ) = 0.27002E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1025.67108977
-Hartree energ DENC = -2828.23444380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.65288594
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01328966
eigenvalues EBANDS = -729.68354647
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.85590691 eV
energy without entropy = -99.86919657 energy(sigma->0) = -99.86033680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8534553E+01 (-0.3088661E+01)
number of electron 50.0000006 magnetization
augmentation part 2.0992832 magnetization
Broyden mixing:
rms(total) = 0.11378E+01 rms(broyden)= 0.11374E+01
rms(prec ) = 0.12713E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1444
1.1444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1025.67108977
-Hartree energ DENC = -2927.90832080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.33093114
PAW double counting = 3015.47873307 -2953.76136401
entropy T*S EENTRO = 0.01232102
eigenvalues EBANDS = -626.77989530
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32135391 eV
energy without entropy = -91.33367494 energy(sigma->0) = -91.32546092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8097572E+00 (-0.1684432E+00)
number of electron 50.0000005 magnetization
augmentation part 2.0182849 magnetization
Broyden mixing:
rms(total) = 0.47642E+00 rms(broyden)= 0.47636E+00
rms(prec ) = 0.58282E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2525
1.1079 1.3972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1025.67108977
-Hartree energ DENC = -2950.60074276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.23875182
PAW double counting = 4474.61123133 -4412.93925573
entropy T*S EENTRO = 0.01324688
eigenvalues EBANDS = -605.14106926
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51159674 eV
energy without entropy = -90.52484362 energy(sigma->0) = -90.51601237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3674717E+00 (-0.6589477E-01)
number of electron 50.0000006 magnetization
augmentation part 2.0410853 magnetization
Broyden mixing:
rms(total) = 0.16648E+00 rms(broyden)= 0.16646E+00
rms(prec ) = 0.22671E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4393
2.1180 1.0999 1.0999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1025.67108977
-Hartree energ DENC = -2965.54650614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.48501361
PAW double counting = 5132.29340234 -5070.60413321
entropy T*S EENTRO = 0.01330324
eigenvalues EBANDS = -591.09144586
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.14412506 eV
energy without entropy = -90.15742830 energy(sigma->0) = -90.14855947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8235932E-01 (-0.1298304E-01)
number of electron 50.0000007 magnetization
augmentation part 2.0370844 magnetization
Broyden mixing:
rms(total) = 0.48340E-01 rms(broyden)= 0.48316E-01
rms(prec ) = 0.89547E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4854
2.3656 1.0505 1.0505 1.4749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1025.67108977
-Hartree energ DENC = -2981.21292235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.45844382
PAW double counting = 5364.15532852 -5302.52518116
entropy T*S EENTRO = 0.01325087
eigenvalues EBANDS = -576.25692640
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06176574 eV
energy without entropy = -90.07501662 energy(sigma->0) = -90.06618270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1023981E-01 (-0.2752839E-02)
number of electron 50.0000007 magnetization
augmentation part 2.0314479 magnetization
Broyden mixing:
rms(total) = 0.27939E-01 rms(broyden)= 0.27930E-01
rms(prec ) = 0.55772E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6234
2.4346 2.4346 0.9812 1.1332 1.1332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1025.67108977
-Hartree energ DENC = -2988.70331074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.77234901
PAW double counting = 5382.35371670 -5320.73079897
entropy T*S EENTRO = 0.01361339
eigenvalues EBANDS = -569.06333628
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.05152593 eV
energy without entropy = -90.06513932 energy(sigma->0) = -90.05606373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.3802267E-02 (-0.1351914E-02)
number of electron 50.0000007 magnetization
augmentation part 2.0385169 magnetization
Broyden mixing:
rms(total) = 0.19511E-01 rms(broyden)= 0.19500E-01
rms(prec ) = 0.35229E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4817
2.4633 2.2784 0.9911 0.9911 1.0832 1.0832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1025.67108977
-Hartree energ DENC = -2992.00130330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.77436208
PAW double counting = 5307.41038406 -5245.75286897
entropy T*S EENTRO = 0.01430739
eigenvalues EBANDS = -565.80645042
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.05532820 eV
energy without entropy = -90.06963558 energy(sigma->0) = -90.06009733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.8056824E-03 (-0.3630482E-03)
number of electron 50.0000007 magnetization
augmentation part 2.0338601 magnetization
Broyden mixing:
rms(total) = 0.10631E-01 rms(broyden)= 0.10626E-01
rms(prec ) = 0.24651E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5725
2.6285 2.6285 1.3363 1.3363 0.9334 1.0724 1.0724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1025.67108977
-Hartree energ DENC = -2993.82387889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.85927666
PAW double counting = 5331.84826419 -5270.19827054
entropy T*S EENTRO = 0.01406089
eigenvalues EBANDS = -564.06182715
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.05613388 eV
energy without entropy = -90.07019477 energy(sigma->0) = -90.06082084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 609
total energy-change (2. order) :-0.4777923E-02 (-0.4681577E-03)
number of electron 50.0000007 magnetization
augmentation part 2.0357648 magnetization
Broyden mixing:
rms(total) = 0.10977E-01 rms(broyden)= 0.10970E-01
rms(prec ) = 0.17120E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6241
3.4265 2.2780 2.2320 0.9308 1.0970 1.0970 0.9657 0.9657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1025.67108977
-Hartree energ DENC = -2995.78764729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.86758116
PAW double counting = 5317.75069020 -5256.08242443
entropy T*S EENTRO = 0.01377671
eigenvalues EBANDS = -562.12912912
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06091180 eV
energy without entropy = -90.07468851 energy(sigma->0) = -90.06550404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 757
total energy-change (2. order) :-0.1631601E-02 (-0.1031958E-03)
number of electron 50.0000007 magnetization
augmentation part 2.0336580 magnetization
Broyden mixing:
rms(total) = 0.58599E-02 rms(broyden)= 0.58578E-02
rms(prec ) = 0.99318E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6294
3.8806 2.5795 2.1158 1.0684 1.0684 1.0914 1.0914 0.9370 0.8322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1025.67108977
-Hartree energ DENC = -2996.90114792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.90103896
PAW double counting = 5326.21246618 -5264.54857807
entropy T*S EENTRO = 0.01404141
eigenvalues EBANDS = -561.04660493
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06254340 eV
energy without entropy = -90.07658482 energy(sigma->0) = -90.06722388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.2578807E-02 (-0.1434785E-03)
number of electron 50.0000007 magnetization
augmentation part 2.0337313 magnetization
Broyden mixing:
rms(total) = 0.48582E-02 rms(broyden)= 0.48517E-02
rms(prec ) = 0.73627E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7472
5.1429 2.6824 2.1867 1.0458 1.0458 1.4141 1.0551 1.0551 0.9221 0.9221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1025.67108977
-Hartree energ DENC = -2997.24198908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.89429990
PAW double counting = 5322.80834771 -5261.14461790
entropy T*S EENTRO = 0.01429689
eigenvalues EBANDS = -560.70170070
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06512221 eV
energy without entropy = -90.07941910 energy(sigma->0) = -90.06988784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 818
total energy-change (2. order) :-0.1584228E-02 (-0.2449545E-04)
number of electron 50.0000007 magnetization
augmentation part 2.0338999 magnetization
Broyden mixing:
rms(total) = 0.27761E-02 rms(broyden)= 0.27757E-02
rms(prec ) = 0.41339E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7774
5.8794 2.6562 2.3033 1.7641 1.0106 1.0106 1.0693 1.0693 0.9098 0.9392
0.9392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1025.67108977
-Hartree energ DENC = -2997.40019833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.89183755
PAW double counting = 5323.81400431 -5262.14970117
entropy T*S EENTRO = 0.01419069
eigenvalues EBANDS = -560.54308046
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06670644 eV
energy without entropy = -90.08089713 energy(sigma->0) = -90.07143667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9015670E-03 (-0.1315400E-04)
number of electron 50.0000007 magnetization
augmentation part 2.0339959 magnetization
Broyden mixing:
rms(total) = 0.10201E-02 rms(broyden)= 0.10183E-02
rms(prec ) = 0.20203E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8782
6.7438 2.8841 2.4655 2.0703 1.0435 1.0435 1.1683 1.0786 1.0786 1.0278
1.0278 0.9065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1025.67108977
-Hartree energ DENC = -2997.45968359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.89093116
PAW double counting = 5324.48952826 -5262.82558397
entropy T*S EENTRO = 0.01417348
eigenvalues EBANDS = -560.48321431
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06760801 eV
energy without entropy = -90.08178149 energy(sigma->0) = -90.07233250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 577
total energy-change (2. order) :-0.7502629E-03 (-0.7170741E-05)
number of electron 50.0000007 magnetization
augmentation part 2.0340201 magnetization
Broyden mixing:
rms(total) = 0.63601E-03 rms(broyden)= 0.63546E-03
rms(prec ) = 0.10371E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9226
7.0869 3.4686 2.6327 2.1151 1.5949 1.0309 1.0309 0.8915 0.9478 1.0725
1.0725 1.0247 1.0247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1025.67108977
-Hartree energ DENC = -2997.41514659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.88736317
PAW double counting = 5324.67402600 -5263.01026037
entropy T*S EENTRO = 0.01416212
eigenvalues EBANDS = -560.52474356
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06835827 eV
energy without entropy = -90.08252039 energy(sigma->0) = -90.07307898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 493
total energy-change (2. order) :-0.1997656E-03 (-0.1218385E-05)
number of electron 50.0000007 magnetization
augmentation part 2.0340273 magnetization
Broyden mixing:
rms(total) = 0.53118E-03 rms(broyden)= 0.53113E-03
rms(prec ) = 0.71870E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9842
7.5403 4.0616 2.5721 2.3288 1.8388 1.0410 1.0410 1.1836 1.1836 1.0599
1.0599 0.9154 0.9762 0.9762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1025.67108977
-Hartree energ DENC = -2997.40138618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.88653129
PAW double counting = 5324.68984230 -5263.02598872
entropy T*S EENTRO = 0.01416117
eigenvalues EBANDS = -560.53795886
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06855804 eV
energy without entropy = -90.08271921 energy(sigma->0) = -90.07327843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 468
total energy-change (2. order) :-0.8693111E-04 (-0.1276853E-05)
number of electron 50.0000007 magnetization
augmentation part 2.0340341 magnetization
Broyden mixing:
rms(total) = 0.37700E-03 rms(broyden)= 0.37685E-03
rms(prec ) = 0.49470E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9479
7.5343 4.1912 2.4554 2.4554 1.6955 1.4216 1.4216 1.0313 1.0313 1.0680
1.0680 1.0018 1.0018 0.9203 0.9203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1025.67108977
-Hartree energ DENC = -2997.38173836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.88580863
PAW double counting = 5324.46007827 -5262.79604915
entropy T*S EENTRO = 0.01416482
eigenvalues EBANDS = -560.55715014
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06864497 eV
energy without entropy = -90.08280978 energy(sigma->0) = -90.07336657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 490
total energy-change (2. order) :-0.2189887E-04 (-0.3128037E-06)
number of electron 50.0000007 magnetization
augmentation part 2.0340489 magnetization
Broyden mixing:
rms(total) = 0.11891E-03 rms(broyden)= 0.11869E-03
rms(prec ) = 0.18242E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9835
7.7522 4.5605 2.5654 2.5654 1.8357 1.8357 1.0341 1.0341 1.3391 1.0709
1.0709 1.1122 1.1122 1.0247 0.9113 0.9113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1025.67108977
-Hartree energ DENC = -2997.38222926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.88572317
PAW double counting = 5324.18810288 -5262.52413510
entropy T*S EENTRO = 0.01417766
eigenvalues EBANDS = -560.55654717
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06866687 eV
energy without entropy = -90.08284452 energy(sigma->0) = -90.07339275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.1536772E-04 (-0.4080947E-06)
number of electron 50.0000007 magnetization
augmentation part 2.0340294 magnetization
Broyden mixing:
rms(total) = 0.27148E-03 rms(broyden)= 0.27136E-03
rms(prec ) = 0.33865E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9759
7.8637 4.9677 2.9053 2.6708 1.9284 1.9284 1.0253 1.0253 1.1458 1.1458
1.0845 1.0845 1.0119 1.0119 0.9236 0.9340 0.9340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1025.67108977
-Hartree energ DENC = -2997.38835890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.88608135
PAW double counting = 5324.18791338 -5262.52401736
entropy T*S EENTRO = 0.01418424
eigenvalues EBANDS = -560.55072592
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06868223 eV
energy without entropy = -90.08286647 energy(sigma->0) = -90.07341031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 493
total energy-change (2. order) :-0.1904753E-05 (-0.8145501E-07)
number of electron 50.0000007 magnetization
augmentation part 2.0340294 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1025.67108977
-Hartree energ DENC = -2997.38715640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.88608741
PAW double counting = 5324.23191347 -5262.56798718
entropy T*S EENTRO = 0.01417985
eigenvalues EBANDS = -560.55196224
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06868414 eV
energy without entropy = -90.08286398 energy(sigma->0) = -90.07341075
--------------------------------------------------------------------------------------------------------
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 -79.5389 2 -79.6106 3 -79.7003 4 -79.7860 5 -93.0342
6 -93.1551 7 -93.6457 8 -93.5850 9 -39.5249 10 -39.5345
11 -39.7087 12 -39.6236 13 -39.7571 14 -39.6876 15 -40.7372
16 -39.5919 17 -39.3640 18 -40.8386
E-fermi : -5.5753 XC(G=0): -2.6194 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1317 2.00000
2 -23.6472 2.00000
3 -23.5173 2.00000
4 -23.0748 2.00000
5 -14.1154 2.00000
6 -12.9739 2.00000
7 -12.8637 2.00000
8 -10.9559 2.00000
9 -10.3125 2.00000
10 -9.9160 2.00000
11 -9.4891 2.00000
12 -9.1576 2.00000
13 -9.0967 2.00000
14 -8.8081 2.00000
15 -8.4886 2.00000
16 -8.3162 2.00000
17 -7.9170 2.00000
18 -7.5744 2.00000
19 -7.4680 2.00000
20 -7.0942 2.00000
21 -6.7854 2.00000
22 -6.6223 2.00000
23 -6.1849 2.00014
24 -6.0123 2.00841
25 -5.7377 1.98607
26 -0.5683 -0.00000
27 0.1317 0.00000
28 0.3278 0.00000
29 0.5780 0.00000
30 0.6168 0.00000
31 1.0135 0.00000
32 1.3116 0.00000
33 1.4334 0.00000
34 1.4965 0.00000
35 1.6979 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1321 2.00000
2 -23.6477 2.00000
3 -23.5177 2.00000
4 -23.0754 2.00000
5 -14.1156 2.00000
6 -12.9742 2.00000
7 -12.8641 2.00000
8 -10.9564 2.00000
9 -10.3111 2.00000
10 -9.9160 2.00000
11 -9.4916 2.00000
12 -9.1581 2.00000
13 -9.0975 2.00000
14 -8.8082 2.00000
15 -8.4889 2.00000
16 -8.3168 2.00000
17 -7.9175 2.00000
18 -7.5753 2.00000
19 -7.4689 2.00000
20 -7.0956 2.00000
21 -6.7873 2.00000
22 -6.6237 2.00000
23 -6.1792 2.00017
24 -6.0144 2.00809
25 -5.7436 1.99979
26 -0.5566 -0.00000
27 0.2920 0.00000
28 0.3441 0.00000
29 0.5048 0.00000
30 0.6379 0.00000
31 0.9431 0.00000
32 1.1245 0.00000
33 1.4402 0.00000
34 1.5670 0.00000
35 1.7048 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1321 2.00000
2 -23.6476 2.00000
3 -23.5178 2.00000
4 -23.0754 2.00000
5 -14.1145 2.00000
6 -12.9743 2.00000
7 -12.8672 2.00000
8 -10.9518 2.00000
9 -10.2866 2.00000
10 -9.9453 2.00000
11 -9.4996 2.00000
12 -9.1808 2.00000
13 -9.0935 2.00000
14 -8.8028 2.00000
15 -8.4491 2.00000
16 -8.3168 2.00000
17 -7.9338 2.00000
18 -7.5623 2.00000
19 -7.4661 2.00000
20 -7.0958 2.00000
21 -6.7942 2.00000
22 -6.6331 2.00000
23 -6.1834 2.00015
24 -6.0193 2.00738
25 -5.7349 1.97898
26 -0.5288 -0.00000
27 0.1901 0.00000
28 0.3380 0.00000
29 0.5521 0.00000
30 0.8678 0.00000
31 1.0013 0.00000
32 1.1149 0.00000
33 1.2480 0.00000
34 1.5568 0.00000
35 1.5727 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1322 2.00000
2 -23.6476 2.00000
3 -23.5178 2.00000
4 -23.0753 2.00000
5 -14.1156 2.00000
6 -12.9741 2.00000
7 -12.8640 2.00000
8 -10.9564 2.00000
9 -10.3124 2.00000
10 -9.9165 2.00000
11 -9.4895 2.00000
12 -9.1581 2.00000
13 -9.0980 2.00000
14 -8.8087 2.00000
15 -8.4893 2.00000
16 -8.3152 2.00000
17 -7.9187 2.00000
18 -7.5748 2.00000
19 -7.4689 2.00000
20 -7.0956 2.00000
21 -6.7845 2.00000
22 -6.6228 2.00000
23 -6.1859 2.00014
24 -6.0130 2.00830
25 -5.7407 1.99331
26 -0.5671 -0.00000
27 0.3045 0.00000
28 0.3262 0.00000
29 0.5300 0.00000
30 0.6678 0.00000
31 0.8020 0.00000
32 1.2079 0.00000
33 1.2792 0.00000
34 1.6177 0.00000
35 1.6773 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1321 2.00000
2 -23.6475 2.00000
3 -23.5178 2.00000
4 -23.0753 2.00000
5 -14.1145 2.00000
6 -12.9743 2.00000
7 -12.8674 2.00000
8 -10.9518 2.00000
9 -10.2849 2.00000
10 -9.9447 2.00000
11 -9.5017 2.00000
12 -9.1808 2.00000
13 -9.0937 2.00000
14 -8.8023 2.00000
15 -8.4490 2.00000
16 -8.3167 2.00000
17 -7.9339 2.00000
18 -7.5623 2.00000
19 -7.4661 2.00000
20 -7.0959 2.00000
21 -6.7954 2.00000
22 -6.6337 2.00000
23 -6.1770 2.00018
24 -6.0207 2.00718
25 -5.7404 1.99269
26 -0.5191 -0.00000
27 0.3080 0.00000
28 0.4370 0.00000
29 0.5671 0.00000
30 0.7863 0.00000
31 0.8885 0.00000
32 1.1008 0.00000
33 1.3134 0.00000
34 1.3727 0.00000
35 1.5048 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1320 2.00000
2 -23.6476 2.00000
3 -23.5179 2.00000
4 -23.0753 2.00000
5 -14.1146 2.00000
6 -12.9741 2.00000
7 -12.8672 2.00000
8 -10.9519 2.00000
9 -10.2863 2.00000
10 -9.9453 2.00000
11 -9.4995 2.00000
12 -9.1808 2.00000
13 -9.0943 2.00000
14 -8.8028 2.00000
15 -8.4493 2.00000
16 -8.3152 2.00000
17 -7.9351 2.00000
18 -7.5622 2.00000
19 -7.4661 2.00000
20 -7.0959 2.00000
21 -6.7925 2.00000
22 -6.6326 2.00000
23 -6.1837 2.00015
24 -6.0194 2.00736
25 -5.7371 1.98467
26 -0.5378 -0.00000
27 0.3308 0.00000
28 0.3617 0.00000
29 0.5997 0.00000
30 0.8513 0.00000
31 0.9504 0.00000
32 1.0111 0.00000
33 1.2971 0.00000
34 1.3136 0.00000
35 1.4924 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1321 2.00000
2 -23.6477 2.00000
3 -23.5177 2.00000
4 -23.0754 2.00000
5 -14.1156 2.00000
6 -12.9742 2.00000
7 -12.8642 2.00000
8 -10.9564 2.00000
9 -10.3107 2.00000
10 -9.9160 2.00000
11 -9.4915 2.00000
12 -9.1581 2.00000
13 -9.0983 2.00000
14 -8.8081 2.00000
15 -8.4890 2.00000
16 -8.3152 2.00000
17 -7.9186 2.00000
18 -7.5753 2.00000
19 -7.4691 2.00000
20 -7.0959 2.00000
21 -6.7857 2.00000
22 -6.6232 2.00000
23 -6.1799 2.00016
24 -6.0141 2.00813
25 -5.7461 2.00525
26 -0.5684 -0.00000
27 0.3099 0.00000
28 0.4474 0.00000
29 0.5401 0.00000
30 0.7534 0.00000
31 0.9025 0.00000
32 1.1243 0.00000
33 1.3301 0.00000
34 1.4306 0.00000
35 1.4939 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1316 2.00000
2 -23.6473 2.00000
3 -23.5174 2.00000
4 -23.0750 2.00000
5 -14.1144 2.00000
6 -12.9740 2.00000
7 -12.8672 2.00000
8 -10.9514 2.00000
9 -10.2843 2.00000
10 -9.9444 2.00000
11 -9.5013 2.00000
12 -9.1803 2.00000
13 -9.0944 2.00000
14 -8.8020 2.00000
15 -8.4488 2.00000
16 -8.3149 2.00000
17 -7.9347 2.00000
18 -7.5617 2.00000
19 -7.4656 2.00000
20 -7.0957 2.00000
21 -6.7932 2.00000
22 -6.6325 2.00000
23 -6.1771 2.00018
24 -6.0200 2.00728
25 -5.7418 1.99584
26 -0.5369 -0.00000
27 0.3903 0.00000
28 0.4699 0.00000
29 0.5699 0.00000
30 0.8707 0.00000
31 0.9875 0.00000
32 1.1340 0.00000
33 1.2020 0.00000
34 1.3629 0.00000
35 1.5807 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
13.656 -16.731 -0.042 -0.021 0.000 0.053 0.027 -0.000
-16.731 20.528 0.054 0.027 -0.000 -0.068 -0.034 0.000
-0.042 0.054 -10.218 0.011 -0.037 12.617 -0.015 0.049
-0.021 0.027 0.011 -10.223 0.062 -0.015 12.624 -0.083
0.000 -0.000 -0.037 0.062 -10.315 0.049 -0.083 12.746
0.053 -0.068 12.617 -0.015 0.049 -15.497 0.021 -0.066
0.027 -0.034 -0.015 12.624 -0.083 0.021 -15.507 0.112
-0.000 0.000 0.049 -0.083 12.746 -0.066 0.112 -15.671
total augmentation occupancy for first ion, spin component: 1
3.004 0.570 0.148 0.071 -0.000 0.060 0.029 -0.000
0.570 0.139 0.137 0.069 -0.001 0.027 0.013 -0.000
0.148 0.137 2.262 -0.025 0.072 0.277 -0.016 0.050
0.071 0.069 -0.025 2.292 -0.121 -0.016 0.289 -0.085
-0.000 -0.001 0.072 -0.121 2.450 0.050 -0.086 0.410
0.060 0.027 0.277 -0.016 0.050 0.038 -0.005 0.014
0.029 0.013 -0.016 0.289 -0.086 -0.005 0.042 -0.024
-0.000 -0.000 0.050 -0.085 0.410 0.014 -0.024 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 17.07503 1193.19800 -184.60401 -93.61351 -42.00460 -726.45561
Hartree 740.87761 1656.66603 599.84308 -60.95649 -39.93086 -471.73070
E(xc) -203.36988 -202.74149 -203.39711 -0.16639 -0.16009 -0.64722
Local -1337.97268 -3411.05105 -996.84112 150.84117 81.49983 1176.26714
n-local 12.71896 12.14094 14.36165 0.89659 1.86141 -1.08245
augment 7.67376 7.14668 7.54730 0.10526 -0.18065 0.94693
Kinetic 746.95616 733.20348 745.79627 2.16660 0.40479 27.24239
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.5079916 -3.9043631 -9.7608904 -0.7267739 1.4898264 4.5404882
in kB -13.6313113 -6.2554821 -15.6386773 -1.1644207 2.3869661 7.2746673
external PRESSURE = -11.8418236 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
-----------------------------------------------------------------------------------------------
-.316E+02 0.188E+03 0.643E+02 0.317E+02 -.205E+03 -.730E+02 -.115E+00 0.172E+02 0.889E+01 0.426E-04 -.561E-03 -.283E-03
-.106E+03 -.406E+02 0.165E+03 0.109E+03 0.422E+02 -.185E+03 -.336E+01 -.187E+01 0.206E+02 0.998E-04 0.851E-04 0.220E-03
0.576E+02 0.520E+02 -.181E+03 -.506E+02 -.548E+02 0.200E+03 -.716E+01 0.394E+01 -.184E+02 0.686E-04 0.200E-03 0.127E-03
0.879E+02 -.145E+03 -.540E+00 -.974E+02 0.159E+03 -.339E+01 0.954E+01 -.153E+02 0.410E+01 0.280E-03 -.734E-04 0.304E-03
0.117E+03 0.143E+03 -.116E+02 -.119E+03 -.144E+03 0.123E+02 0.247E+01 0.683E+00 -.128E+01 0.775E-03 0.142E-03 -.310E-03
-.171E+03 0.689E+02 0.373E+02 0.173E+03 -.706E+02 -.362E+02 -.299E+01 0.207E+01 -.105E+01 -.580E-03 -.877E-03 0.337E-03
0.105E+03 -.896E+02 -.123E+03 -.106E+03 0.871E+02 0.128E+03 0.229E+01 0.199E+01 -.532E+01 -.107E-03 -.483E-03 0.516E-03
-.468E+02 -.137E+03 0.642E+02 0.564E+02 0.140E+03 -.636E+02 -.855E+01 -.259E+01 -.373E+00 0.375E-03 0.459E-03 -.158E-03
0.947E+01 0.413E+02 -.300E+02 -.947E+01 -.437E+02 0.318E+02 -.388E-01 0.249E+01 -.193E+01 0.218E-04 -.325E-04 -.246E-04
0.453E+02 0.154E+02 0.264E+02 -.475E+02 -.154E+02 -.282E+02 0.237E+01 0.365E-01 0.194E+01 0.163E-04 -.166E-04 -.973E-05
-.312E+02 0.260E+02 0.364E+02 0.324E+02 -.274E+02 -.387E+02 -.131E+01 0.161E+01 0.239E+01 -.680E-05 -.695E-04 -.661E-05
-.446E+02 0.538E+01 -.291E+02 0.465E+02 -.509E+01 0.314E+02 -.196E+01 -.271E+00 -.239E+01 0.613E-05 -.187E-04 0.231E-04
0.480E+02 -.838E+01 -.150E+02 -.499E+02 0.871E+01 0.148E+02 0.279E+01 0.164E+00 -.364E+00 -.256E-04 0.548E-06 0.419E-04
-.435E+01 -.182E+02 -.477E+02 0.527E+01 0.190E+02 0.494E+02 -.948E+00 -.582E+00 -.269E+01 0.576E-05 0.163E-04 0.257E-04
0.890E+01 -.229E+02 0.337E+02 -.794E+01 0.244E+02 -.409E+02 -.795E+00 -.835E+00 0.554E+01 0.441E-04 0.603E-04 -.277E-05
-.111E+02 -.291E+02 0.401E+02 0.104E+02 0.298E+02 -.413E+02 -.677E+00 -.113E+01 0.226E+01 0.156E-04 0.738E-04 -.143E-04
-.394E+02 -.317E+02 -.197E+02 0.414E+02 0.330E+02 0.215E+02 -.206E+01 -.140E+01 -.182E+01 0.177E-04 0.386E-04 -.368E-05
0.170E+02 -.243E+02 -.134E+02 -.183E+02 0.235E+02 0.204E+02 0.955E+00 0.851E+00 -.562E+01 0.343E-04 0.107E-03 -.278E-04
-----------------------------------------------------------------------------------------------
0.955E+01 -.703E+01 -.444E+01 0.568E-13 -.249E-13 0.146E-12 -.954E+01 0.705E+01 0.444E+01 0.108E-02 -.949E-03 0.754E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69936 2.24143 4.85480 -0.085434 -0.049553 0.116144
5.55581 4.62250 3.90625 -0.332681 -0.242218 0.616983
3.30850 3.59346 6.71911 -0.138400 1.222467 0.281164
3.59807 6.04746 5.48338 0.028133 -1.280554 0.174970
3.32396 2.28275 5.77271 0.165045 -0.806974 -0.583608
6.02913 3.09373 4.40123 -0.351092 0.413711 -0.022806
2.90160 5.21300 6.81339 0.326347 -0.560031 -0.090955
4.96513 6.09868 4.42522 0.989846 0.038216 0.207557
3.33473 1.09620 6.68002 -0.036350 0.055945 -0.142119
2.15325 2.27437 4.82603 0.161958 0.011110 0.188020
6.65341 2.34982 3.26443 -0.080594 0.241476 0.074012
6.97468 3.22856 5.55603 -0.071926 0.008387 -0.110138
1.35225 5.18389 6.94923 0.939142 0.489511 -0.605394
3.43016 5.58471 8.21207 -0.036790 0.263374 -0.981591
3.37181 8.15505 4.19643 0.165811 0.645996 -1.691284
5.22321 6.83908 3.03995 -1.293895 -0.373813 1.143054
5.96351 6.76655 5.31982 -0.044374 -0.134466 0.023180
3.26229 8.05393 4.89047 -0.304746 0.057414 1.402811
-----------------------------------------------------------------------------------
total drift: 0.009222 0.019643 0.009172
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.0686841376 eV
energy without entropy= -90.0828639827 energy(sigma->0) = -90.07341075
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.970 0.005 4.211
2 1.240 2.942 0.005 4.187
3 1.238 2.971 0.005 4.215
4 1.237 2.911 0.004 4.153
5 0.672 0.960 0.312 1.944
6 0.671 0.939 0.290 1.900
7 0.662 0.880 0.253 1.795
8 0.660 0.874 0.253 1.788
9 0.152 0.001 0.000 0.152
10 0.150 0.001 0.000 0.151
11 0.151 0.001 0.000 0.151
12 0.151 0.001 0.000 0.151
13 0.143 0.001 0.000 0.144
14 0.145 0.001 0.000 0.145
15 0.168 0.002 0.000 0.170
16 0.138 0.000 0.000 0.139
17 0.152 0.001 0.000 0.152
18 0.165 0.002 0.000 0.166
--------------------------------------------------
tot 9.13 15.46 1.13 25.71
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): 163.504
User time (sec): 162.560
System time (sec): 0.944
Elapsed time (sec): 163.988
Maximum memory used (kb): 889288.
Average memory used (kb): N/A
Minor page faults: 169464
Major page faults: 0
Voluntary context switches: 6222