./iterations/neb0_image06_iter151_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 03:31:49
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 0.472 0.233 0.484- 5 1.63 6 1.64
2 0.573 0.475 0.439- 8 1.62 6 1.62
3 0.306 0.353 0.665- 7 1.64 5 1.66
4 0.332 0.571 0.511- 7 1.66 8 1.71
5 0.333 0.221 0.568- 10 1.49 9 1.49 1 1.63 3 1.66
6 0.609 0.317 0.451- 11 1.47 12 1.47 2 1.62 1 1.64
7 0.284 0.516 0.659- 14 1.48 13 1.51 3 1.64 4 1.66
8 0.485 0.611 0.446- 16 1.48 17 1.52 2 1.62 4 1.71
9 0.334 0.105 0.662- 5 1.49
10 0.223 0.213 0.468- 5 1.49
11 0.661 0.278 0.319- 6 1.47
12 0.705 0.304 0.562- 6 1.47
13 0.139 0.539 0.697- 7 1.51
14 0.372 0.587 0.754- 7 1.48
15 0.396 0.815 0.508- 18 0.76
16 0.473 0.661 0.307- 8 1.48
17 0.582 0.699 0.521- 8 1.52
18 0.332 0.773 0.511- 15 0.76
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)
0.471966720 0.232758450 0.483532620
0.572907490 0.475164660 0.438758000
0.306381650 0.353267370 0.664707910
0.331765750 0.570691800 0.510855990
0.333053850 0.221415720 0.568083900
0.608856580 0.317494610 0.451009170
0.283769010 0.515797870 0.659446650
0.484551700 0.610693390 0.446066960
0.333907030 0.105402520 0.661850950
0.223170930 0.213366450 0.467738030
0.661128450 0.278376450 0.319175780
0.705246710 0.303985620 0.561735890
0.138863350 0.538672210 0.696994460
0.372107540 0.587399290 0.754044190
0.395582640 0.814678070 0.508230230
0.472654370 0.660511030 0.306873230
0.582311380 0.699412390 0.521063140
0.331860830 0.773429960 0.510890890
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)
0.47196672 0.23275845 0.48353262
0.57290749 0.47516466 0.43875800
0.30638165 0.35326737 0.66470791
0.33176575 0.57069180 0.51085599
0.33305385 0.22141572 0.56808390
0.60885658 0.31749461 0.45100917
0.28376901 0.51579787 0.65944665
0.48455170 0.61069339 0.44606696
0.33390703 0.10540252 0.66185095
0.22317093 0.21336645 0.46773803
0.66112845 0.27837645 0.31917578
0.70524671 0.30398562 0.56173589
0.13886335 0.53867221 0.69699446
0.37210754 0.58739929 0.75404419
0.39558264 0.81467807 0.50823023
0.47265437 0.66051103 0.30687323
0.58231138 0.69941239 0.52106314
0.33186083 0.77342996 0.51089089
position of ions in cartesian coordinates (Angst):
4.71966720 2.32758450 4.83532620
5.72907490 4.75164660 4.38758000
3.06381650 3.53267370 6.64707910
3.31765750 5.70691800 5.10855990
3.33053850 2.21415720 5.68083900
6.08856580 3.17494610 4.51009170
2.83769010 5.15797870 6.59446650
4.84551700 6.10693390 4.46066960
3.33907030 1.05402520 6.61850950
2.23170930 2.13366450 4.67738030
6.61128450 2.78376450 3.19175780
7.05246710 3.03985620 5.61735890
1.38863350 5.38672210 6.96994460
3.72107540 5.87399290 7.54044190
3.95582640 8.14678070 5.08230230
4.72654370 6.60511030 3.06873230
5.82311380 6.99412390 5.21063140
3.31860830 7.73429960 5.10890890
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1351
Maximum index for augmentation-charges 4060 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.3718538E+03 (-0.1434864E+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 = 1144.62264366
-Hartree energ DENC = -2934.80662015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.49882773
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01886775
eigenvalues EBANDS = -271.16703115
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.85377033 eV
energy without entropy = 371.87263808 energy(sigma->0) = 371.86005958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.3680763E+03 (-0.3563178E+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 = 1144.62264366
-Hartree energ DENC = -2934.80662015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.49882773
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00438086
eigenvalues EBANDS = -639.26662695
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.77742313 eV
energy without entropy = 3.77304228 energy(sigma->0) = 3.77596285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.9985348E+02 (-0.9952373E+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 = 1144.62264366
-Hartree energ DENC = -2934.80662015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.49882773
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01978824
eigenvalues EBANDS = -739.13551295
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.07605548 eV
energy without entropy = -96.09584372 energy(sigma->0) = -96.08265156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4399825E+01 (-0.4388437E+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 = 1144.62264366
-Hartree energ DENC = -2934.80662015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.49882773
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02835109
eigenvalues EBANDS = -743.54390114
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.47588082 eV
energy without entropy = -100.50423191 energy(sigma->0) = -100.48533118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8582580E-01 (-0.8578216E-01)
number of electron 50.0000006 magnetization
augmentation part 2.6975965 magnetization
Broyden mixing:
rms(total) = 0.22667E+01 rms(broyden)= 0.22658E+01
rms(prec ) = 0.27679E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.62264366
-Hartree energ DENC = -2934.80662015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.49882773
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02806529
eigenvalues EBANDS = -743.62944115
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.56170663 eV
energy without entropy = -100.58977192 energy(sigma->0) = -100.57106172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8607344E+01 (-0.3067880E+01)
number of electron 50.0000005 magnetization
augmentation part 2.1329393 magnetization
Broyden mixing:
rms(total) = 0.11858E+01 rms(broyden)= 0.11855E+01
rms(prec ) = 0.13169E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1935
1.1935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.62264366
-Hartree energ DENC = -3036.76990198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.23108418
PAW double counting = 3152.13810129 -3090.51942480
entropy T*S EENTRO = 0.02606864
eigenvalues EBANDS = -638.31808502
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.95436283 eV
energy without entropy = -91.98043147 energy(sigma->0) = -91.96305238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8310354E+00 (-0.1767423E+00)
number of electron 50.0000006 magnetization
augmentation part 2.0416155 magnetization
Broyden mixing:
rms(total) = 0.48127E+00 rms(broyden)= 0.48119E+00
rms(prec ) = 0.58614E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2695
1.1250 1.4141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.62264366
-Hartree energ DENC = -3063.93887879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.37113650
PAW double counting = 4868.44215886 -4806.95300973
entropy T*S EENTRO = 0.02348349
eigenvalues EBANDS = -612.32601264
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.12332745 eV
energy without entropy = -91.14681095 energy(sigma->0) = -91.13115528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3768946E+00 (-0.5435177E-01)
number of electron 50.0000006 magnetization
augmentation part 2.0634826 magnetization
Broyden mixing:
rms(total) = 0.16823E+00 rms(broyden)= 0.16821E+00
rms(prec ) = 0.22929E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4696
2.1888 1.1101 1.1101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.62264366
-Hartree energ DENC = -3079.38468142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.60245585
PAW double counting = 5605.66139588 -5544.17402259
entropy T*S EENTRO = 0.02053069
eigenvalues EBANDS = -597.72990610
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.74643283 eV
energy without entropy = -90.76696352 energy(sigma->0) = -90.75327639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9023218E-01 (-0.1320818E-01)
number of electron 50.0000006 magnetization
augmentation part 2.0646680 magnetization
Broyden mixing:
rms(total) = 0.42312E-01 rms(broyden)= 0.42289E-01
rms(prec ) = 0.86758E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5239
2.3740 1.0922 1.0922 1.5370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.62264366
-Hartree energ DENC = -3095.82665887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62031429
PAW double counting = 5911.47766832 -5850.04718893
entropy T*S EENTRO = 0.01904436
eigenvalues EBANDS = -582.15717468
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.65620065 eV
energy without entropy = -90.67524501 energy(sigma->0) = -90.66254877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.9626952E-02 (-0.3527805E-02)
number of electron 50.0000006 magnetization
augmentation part 2.0563861 magnetization
Broyden mixing:
rms(total) = 0.28196E-01 rms(broyden)= 0.28186E-01
rms(prec ) = 0.54139E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6434
2.4857 2.4857 0.9511 1.1472 1.1472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.62264366
-Hartree energ DENC = -3104.67706237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96552172
PAW double counting = 5926.01651819 -5864.59645028
entropy T*S EENTRO = 0.01871496
eigenvalues EBANDS = -573.63161078
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.64657370 eV
energy without entropy = -90.66528866 energy(sigma->0) = -90.65281202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.4012806E-02 (-0.8787988E-03)
number of electron 50.0000006 magnetization
augmentation part 2.0614887 magnetization
Broyden mixing:
rms(total) = 0.13984E-01 rms(broyden)= 0.13977E-01
rms(prec ) = 0.30152E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5759
2.6527 2.1725 0.9868 1.3086 1.1673 1.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.62264366
-Hartree energ DENC = -3107.52068214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94309117
PAW double counting = 5848.85357625 -5787.39274096
entropy T*S EENTRO = 0.01889859
eigenvalues EBANDS = -570.81052427
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.65058650 eV
energy without entropy = -90.66948509 energy(sigma->0) = -90.65688603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.2395129E-02 (-0.1760135E-03)
number of electron 50.0000006 magnetization
augmentation part 2.0603742 magnetization
Broyden mixing:
rms(total) = 0.89982E-02 rms(broyden)= 0.89972E-02
rms(prec ) = 0.20479E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7343
3.4068 2.5966 1.8368 1.0011 1.0613 1.1187 1.1187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.62264366
-Hartree energ DENC = -3109.84629208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.02364615
PAW double counting = 5866.13486223 -5804.67473138
entropy T*S EENTRO = 0.01874370
eigenvalues EBANDS = -568.56700511
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.65298163 eV
energy without entropy = -90.67172533 energy(sigma->0) = -90.65922953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 603
total energy-change (2. order) :-0.4381597E-02 (-0.1833335E-03)
number of electron 50.0000006 magnetization
augmentation part 2.0608774 magnetization
Broyden mixing:
rms(total) = 0.67421E-02 rms(broyden)= 0.67399E-02
rms(prec ) = 0.11568E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6944
3.6082 2.3229 2.3229 0.9375 1.1081 1.1081 1.0737 1.0737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.62264366
-Hartree energ DENC = -3111.73137618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.02987837
PAW double counting = 5855.91678574 -5794.44672635
entropy T*S EENTRO = 0.01855576
eigenvalues EBANDS = -566.70227543
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.65736323 eV
energy without entropy = -90.67591899 energy(sigma->0) = -90.66354848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.2077078E-02 (-0.4100451E-04)
number of electron 50.0000006 magnetization
augmentation part 2.0598459 magnetization
Broyden mixing:
rms(total) = 0.30097E-02 rms(broyden)= 0.30079E-02
rms(prec ) = 0.68171E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8552
5.0732 2.6634 2.2530 0.9347 1.1059 1.1579 1.1579 1.1755 1.1755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.62264366
-Hartree energ DENC = -3112.44827984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05133482
PAW double counting = 5865.08901799 -5803.62257253
entropy T*S EENTRO = 0.01873265
eigenvalues EBANDS = -566.00546825
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.65944031 eV
energy without entropy = -90.67817296 energy(sigma->0) = -90.66568452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 609
total energy-change (2. order) :-0.2970771E-02 (-0.4870789E-04)
number of electron 50.0000006 magnetization
augmentation part 2.0592091 magnetization
Broyden mixing:
rms(total) = 0.31035E-02 rms(broyden)= 0.31014E-02
rms(prec ) = 0.47570E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8998
5.8418 2.7459 2.3355 1.8341 0.9559 0.9559 1.1048 1.1048 1.0596 1.0596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.62264366
-Hartree energ DENC = -3112.85029943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05072985
PAW double counting = 5866.55907194 -5805.09405064
entropy T*S EENTRO = 0.01888804
eigenvalues EBANDS = -565.60454568
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.66241108 eV
energy without entropy = -90.68129912 energy(sigma->0) = -90.66870709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1355289E-02 (-0.1091874E-04)
number of electron 50.0000006 magnetization
augmentation part 2.0595506 magnetization
Broyden mixing:
rms(total) = 0.15991E-02 rms(broyden)= 0.15989E-02
rms(prec ) = 0.26015E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9983
6.6575 3.0762 2.5621 1.9984 1.1847 1.1847 1.1297 1.1297 1.1296 0.9216
1.0067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.62264366
-Hartree energ DENC = -3112.88578931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04588314
PAW double counting = 5865.63216647 -5804.16689367
entropy T*S EENTRO = 0.01879557
eigenvalues EBANDS = -565.56572341
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.66376637 eV
energy without entropy = -90.68256194 energy(sigma->0) = -90.67003156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.8138051E-03 (-0.2086790E-04)
number of electron 50.0000006 magnetization
augmentation part 2.0599729 magnetization
Broyden mixing:
rms(total) = 0.19780E-02 rms(broyden)= 0.19764E-02
rms(prec ) = 0.25941E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0005
7.0642 3.4613 2.6014 2.0270 1.5309 1.0831 1.0831 1.1416 1.1416 0.9411
0.9653 0.9653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.62264366
-Hartree energ DENC = -3112.81890960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04070690
PAW double counting = 5865.05193078 -5803.58597679
entropy T*S EENTRO = 0.01871266
eigenvalues EBANDS = -565.62883899
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.66458017 eV
energy without entropy = -90.68329283 energy(sigma->0) = -90.67081773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) :-0.1838025E-03 (-0.3536031E-05)
number of electron 50.0000006 magnetization
augmentation part 2.0599363 magnetization
Broyden mixing:
rms(total) = 0.11288E-02 rms(broyden)= 0.11284E-02
rms(prec ) = 0.14527E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9470
7.3158 3.6550 2.6091 2.1356 1.4958 1.0463 1.0463 0.9225 0.8750 1.1052
1.1052 0.9997 0.9997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.62264366
-Hartree energ DENC = -3112.78996278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03952487
PAW double counting = 5864.19725931 -5802.73117646
entropy T*S EENTRO = 0.01881265
eigenvalues EBANDS = -565.65701641
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.66476398 eV
energy without entropy = -90.68357662 energy(sigma->0) = -90.67103486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 589
total energy-change (2. order) :-0.5640042E-04 (-0.2759009E-05)
number of electron 50.0000006 magnetization
augmentation part 2.0599142 magnetization
Broyden mixing:
rms(total) = 0.65957E-03 rms(broyden)= 0.65895E-03
rms(prec ) = 0.85981E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9529
7.4429 4.0198 2.4823 2.4293 1.7171 1.1380 1.1380 1.1045 1.1045 0.9081
0.9750 0.9750 0.9531 0.9531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.62264366
-Hartree energ DENC = -3112.78334794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03901882
PAW double counting = 5864.08042781 -5802.61427458
entropy T*S EENTRO = 0.01882275
eigenvalues EBANDS = -565.66326209
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.66482038 eV
energy without entropy = -90.68364312 energy(sigma->0) = -90.67109462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.8583380E-04 (-0.1140964E-05)
number of electron 50.0000006 magnetization
augmentation part 2.0598386 magnetization
Broyden mixing:
rms(total) = 0.29529E-03 rms(broyden)= 0.29505E-03
rms(prec ) = 0.41435E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9855
7.6438 4.4545 2.6553 2.6553 1.8557 0.9833 0.9833 1.1449 1.1449 1.1377
1.1377 1.1586 1.0239 0.9043 0.8989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.62264366
-Hartree energ DENC = -3112.76721602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03859027
PAW double counting = 5864.19803830 -5802.73196371
entropy T*S EENTRO = 0.01881097
eigenvalues EBANDS = -565.67896086
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.66490621 eV
energy without entropy = -90.68371718 energy(sigma->0) = -90.67117653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.3457115E-04 (-0.5145023E-06)
number of electron 50.0000006 magnetization
augmentation part 2.0597711 magnetization
Broyden mixing:
rms(total) = 0.25785E-03 rms(broyden)= 0.25774E-03
rms(prec ) = 0.33403E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9882
7.7979 4.7213 2.8654 2.5709 1.8995 1.5553 0.9931 0.9931 1.1961 1.1961
1.1288 1.1288 0.9671 0.9671 0.9158 0.9158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.62264366
-Hartree energ DENC = -3112.77669836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03932662
PAW double counting = 5864.36114481 -5802.89511435
entropy T*S EENTRO = 0.01880458
eigenvalues EBANDS = -565.67019893
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.66494078 eV
energy without entropy = -90.68374536 energy(sigma->0) = -90.67120897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1231609E-04 (-0.1982281E-06)
number of electron 50.0000006 magnetization
augmentation part 2.0597397 magnetization
Broyden mixing:
rms(total) = 0.13078E-03 rms(broyden)= 0.13071E-03
rms(prec ) = 0.16664E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9986
7.8724 4.9907 2.7999 2.7999 2.0478 1.9194 1.0033 1.0033 1.1938 1.1938
1.1531 1.1531 1.0613 1.0613 0.9349 0.9349 0.8535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.62264366
-Hartree energ DENC = -3112.78166414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03963036
PAW double counting = 5864.33428850 -5802.86825976
entropy T*S EENTRO = 0.01880257
eigenvalues EBANDS = -565.66554547
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.66495310 eV
energy without entropy = -90.68375566 energy(sigma->0) = -90.67122062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 436
total energy-change (2. order) :-0.4118495E-05 (-0.1042526E-06)
number of electron 50.0000006 magnetization
augmentation part 2.0597397 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.62264366
-Hartree energ DENC = -3112.77907156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03941349
PAW double counting = 5864.15162166 -5802.68552760
entropy T*S EENTRO = 0.01880303
eigenvalues EBANDS = -565.66799110
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.66495722 eV
energy without entropy = -90.68376025 energy(sigma->0) = -90.67122489
--------------------------------------------------------------------------------------------------------
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 -79.7473 2 -79.6112 3 -79.5876 4 -79.6538 5 -93.0986
6 -93.0780 7 -93.1574 8 -93.2607 9 -39.6396 10 -39.5274
11 -39.7580 12 -39.7667 13 -39.7007 14 -39.6622 15 -40.7627
16 -39.7544 17 -39.5253 18 -40.9370
E-fermi : -5.6760 XC(G=0): -2.5635 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3030 2.00000
2 -23.7656 2.00000
3 -23.7236 2.00000
4 -23.1668 2.00000
5 -14.2763 2.00000
6 -13.1165 2.00000
7 -12.9270 2.00000
8 -11.1330 2.00000
9 -10.7387 2.00000
10 -9.7554 2.00000
11 -9.5993 2.00000
12 -9.3276 2.00000
13 -9.1707 2.00000
14 -8.8096 2.00000
15 -8.6778 2.00000
16 -8.3675 2.00000
17 -8.1537 2.00000
18 -7.5318 2.00000
19 -7.4377 2.00000
20 -7.1438 2.00000
21 -7.0777 2.00000
22 -6.5253 2.00000
23 -6.2145 2.00094
24 -6.0445 2.02571
25 -5.8292 1.96155
26 0.1373 0.00000
27 0.1751 0.00000
28 0.4032 0.00000
29 0.6439 0.00000
30 0.8558 0.00000
31 1.3468 0.00000
32 1.4411 0.00000
33 1.4820 0.00000
34 1.5974 0.00000
35 1.6191 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3033 2.00000
2 -23.7662 2.00000
3 -23.7241 2.00000
4 -23.1673 2.00000
5 -14.2765 2.00000
6 -13.1168 2.00000
7 -12.9275 2.00000
8 -11.1335 2.00000
9 -10.7387 2.00000
10 -9.7538 2.00000
11 -9.6004 2.00000
12 -9.3307 2.00000
13 -9.1711 2.00000
14 -8.8097 2.00000
15 -8.6776 2.00000
16 -8.3677 2.00000
17 -8.1539 2.00000
18 -7.5328 2.00000
19 -7.4392 2.00000
20 -7.1442 2.00000
21 -7.0792 2.00000
22 -6.5262 2.00000
23 -6.2146 2.00094
24 -6.0443 2.02578
25 -5.8331 1.97253
26 0.1579 0.00000
27 0.3358 0.00000
28 0.3945 0.00000
29 0.6896 0.00000
30 0.8076 0.00000
31 1.0892 0.00000
32 1.3961 0.00000
33 1.5128 0.00000
34 1.5985 0.00000
35 1.7300 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3034 2.00000
2 -23.7661 2.00000
3 -23.7241 2.00000
4 -23.1673 2.00000
5 -14.2749 2.00000
6 -13.1188 2.00000
7 -12.9310 2.00000
8 -11.1233 2.00000
9 -10.7223 2.00000
10 -9.8104 2.00000
11 -9.5968 2.00000
12 -9.3270 2.00000
13 -9.1810 2.00000
14 -8.7919 2.00000
15 -8.6719 2.00000
16 -8.3168 2.00000
17 -8.1834 2.00000
18 -7.5319 2.00000
19 -7.4365 2.00000
20 -7.1346 2.00000
21 -7.0776 2.00000
22 -6.5499 2.00000
23 -6.2173 2.00088
24 -6.0442 2.02581
25 -5.8332 1.97273
26 0.2282 0.00000
27 0.3047 0.00000
28 0.4283 0.00000
29 0.5403 0.00000
30 0.9497 0.00000
31 1.1572 0.00000
32 1.2915 0.00000
33 1.5905 0.00000
34 1.6426 0.00000
35 1.7188 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3033 2.00000
2 -23.7662 2.00000
3 -23.7241 2.00000
4 -23.1673 2.00000
5 -14.2765 2.00000
6 -13.1168 2.00000
7 -12.9274 2.00000
8 -11.1334 2.00000
9 -10.7391 2.00000
10 -9.7556 2.00000
11 -9.6001 2.00000
12 -9.3281 2.00000
13 -9.1712 2.00000
14 -8.8095 2.00000
15 -8.6783 2.00000
16 -8.3680 2.00000
17 -8.1544 2.00000
18 -7.5326 2.00000
19 -7.4384 2.00000
20 -7.1445 2.00000
21 -7.0776 2.00000
22 -6.5264 2.00000
23 -6.2162 2.00090
24 -6.0448 2.02562
25 -5.8307 1.96572
26 0.1485 0.00000
27 0.2825 0.00000
28 0.5414 0.00000
29 0.6106 0.00000
30 0.7896 0.00000
31 0.8858 0.00000
32 1.3673 0.00000
33 1.5164 0.00000
34 1.7174 0.00000
35 1.8240 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3033 2.00000
2 -23.7661 2.00000
3 -23.7241 2.00000
4 -23.1673 2.00000
5 -14.2749 2.00000
6 -13.1187 2.00000
7 -12.9312 2.00000
8 -11.1232 2.00000
9 -10.7217 2.00000
10 -9.8083 2.00000
11 -9.5974 2.00000
12 -9.3296 2.00000
13 -9.1810 2.00000
14 -8.7913 2.00000
15 -8.6713 2.00000
16 -8.3164 2.00000
17 -8.1831 2.00000
18 -7.5321 2.00000
19 -7.4372 2.00000
20 -7.1344 2.00000
21 -7.0786 2.00000
22 -6.5497 2.00000
23 -6.2166 2.00089
24 -6.0435 2.02606
25 -5.8365 1.98135
26 0.2479 0.00000
27 0.4389 0.00000
28 0.5061 0.00000
29 0.5937 0.00000
30 0.9138 0.00000
31 1.0080 0.00000
32 1.3458 0.00000
33 1.4092 0.00000
34 1.5579 0.00000
35 1.6655 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3034 2.00000
2 -23.7661 2.00000
3 -23.7241 2.00000
4 -23.1671 2.00000
5 -14.2749 2.00000
6 -13.1187 2.00000
7 -12.9310 2.00000
8 -11.1232 2.00000
9 -10.7223 2.00000
10 -9.8102 2.00000
11 -9.5971 2.00000
12 -9.3270 2.00000
13 -9.1812 2.00000
14 -8.7913 2.00000
15 -8.6719 2.00000
16 -8.3167 2.00000
17 -8.1836 2.00000
18 -7.5317 2.00000
19 -7.4367 2.00000
20 -7.1344 2.00000
21 -7.0771 2.00000
22 -6.5501 2.00000
23 -6.2181 2.00086
24 -6.0435 2.02607
25 -5.8341 1.97504
26 0.2214 0.00000
27 0.3874 0.00000
28 0.4604 0.00000
29 0.6419 0.00000
30 0.9259 0.00000
31 1.0877 0.00000
32 1.2090 0.00000
33 1.4093 0.00000
34 1.5554 0.00000
35 1.7179 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3033 2.00000
2 -23.7661 2.00000
3 -23.7241 2.00000
4 -23.1672 2.00000
5 -14.2765 2.00000
6 -13.1168 2.00000
7 -12.9275 2.00000
8 -11.1333 2.00000
9 -10.7386 2.00000
10 -9.7537 2.00000
11 -9.6007 2.00000
12 -9.3308 2.00000
13 -9.1714 2.00000
14 -8.8091 2.00000
15 -8.6775 2.00000
16 -8.3678 2.00000
17 -8.1542 2.00000
18 -7.5326 2.00000
19 -7.4393 2.00000
20 -7.1441 2.00000
21 -7.0788 2.00000
22 -6.5261 2.00000
23 -6.2153 2.00092
24 -6.0437 2.02599
25 -5.8338 1.97440
26 0.1408 0.00000
27 0.3461 0.00000
28 0.5202 0.00000
29 0.8211 0.00000
30 0.8731 0.00000
31 0.9662 0.00000
32 1.2006 0.00000
33 1.4029 0.00000
34 1.5421 0.00000
35 1.6930 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3029 2.00000
2 -23.7657 2.00000
3 -23.7238 2.00000
4 -23.1669 2.00000
5 -14.2748 2.00000
6 -13.1185 2.00000
7 -12.9310 2.00000
8 -11.1228 2.00000
9 -10.7214 2.00000
10 -9.8081 2.00000
11 -9.5974 2.00000
12 -9.3295 2.00000
13 -9.1808 2.00000
14 -8.7903 2.00000
15 -8.6709 2.00000
16 -8.3161 2.00000
17 -8.1829 2.00000
18 -7.5313 2.00000
19 -7.4367 2.00000
20 -7.1335 2.00000
21 -7.0777 2.00000
22 -6.5489 2.00000
23 -6.2168 2.00089
24 -6.0423 2.02650
25 -5.8367 1.98193
26 0.2180 0.00000
27 0.4359 0.00000
28 0.5730 0.00000
29 0.6979 0.00000
30 1.0225 0.00000
31 1.1311 0.00000
32 1.2160 0.00000
33 1.3361 0.00000
34 1.4385 0.00000
35 1.6762 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
13.690 -16.774 -0.033 -0.027 0.002 0.042 0.034 -0.002
-16.774 20.584 0.042 0.035 -0.002 -0.053 -0.044 0.003
-0.033 0.042 -10.257 0.011 -0.044 12.672 -0.015 0.059
-0.027 0.035 0.011 -10.258 0.058 -0.015 12.673 -0.077
0.002 -0.002 -0.044 0.058 -10.362 0.059 -0.077 12.812
0.042 -0.053 12.672 -0.015 0.059 -15.574 0.020 -0.079
0.034 -0.044 -0.015 12.673 -0.077 0.020 -15.576 0.104
-0.002 0.003 0.059 -0.077 12.812 -0.079 0.104 -15.762
total augmentation occupancy for first ion, spin component: 1
3.026 0.582 0.121 0.091 -0.012 0.049 0.037 -0.005
0.582 0.142 0.108 0.087 -0.005 0.022 0.017 -0.002
0.121 0.108 2.274 -0.030 0.090 0.280 -0.017 0.061
0.091 0.087 -0.030 2.285 -0.111 -0.017 0.283 -0.078
-0.012 -0.005 0.090 -0.111 2.487 0.061 -0.078 0.423
0.049 0.022 0.280 -0.017 0.061 0.039 -0.005 0.017
0.037 0.017 -0.017 0.283 -0.078 -0.005 0.041 -0.022
-0.005 -0.002 0.061 -0.078 0.423 0.017 -0.022 0.080
------------------------ 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 321.59058 1248.83112 -425.80121 -77.06730 -89.08128 -668.02633
Hartree 978.30731 1693.32414 441.14769 -54.99157 -63.86363 -438.95949
E(xc) -204.47964 -203.97743 -205.15482 -0.04359 -0.00322 -0.54405
Local -1872.35167 -3501.74880 -609.13543 131.90554 151.45534 1087.48994
n-local 14.89452 13.51366 15.76797 0.59910 -0.53477 -0.38430
augment 7.31819 7.12678 8.00466 -0.03521 0.07489 0.72508
Kinetic 741.91071 737.01607 764.64651 -2.72873 2.13711 21.14300
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.2769488 1.6185963 -2.9915673 -2.3617652 0.1844441 1.4438460
in kB -8.4546078 2.5932783 -4.7930213 -3.7839667 0.2955121 2.3132974
external PRESSURE = -3.5514503 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
-----------------------------------------------------------------------------------------------
-.405E+02 0.189E+03 0.763E+02 0.412E+02 -.202E+03 -.874E+02 -.333E+00 0.133E+02 0.111E+02 -.196E-04 -.308E-03 -.942E-04
-.172E+03 -.625E+02 0.874E+02 0.183E+03 0.674E+02 -.914E+02 -.111E+02 -.520E+01 0.400E+01 -.106E-03 0.154E-03 -.449E-04
0.938E+02 0.713E+02 -.192E+03 -.948E+02 -.785E+02 0.211E+03 0.118E+01 0.705E+01 -.191E+02 -.136E-03 0.964E-05 0.114E-03
0.145E+03 -.116E+03 0.801E+02 -.161E+03 0.119E+03 -.973E+02 0.170E+02 -.256E+01 0.167E+02 -.870E-05 0.270E-03 0.309E-05
0.103E+03 0.153E+03 -.133E+02 -.106E+03 -.155E+03 0.128E+02 0.224E+01 0.241E+01 0.820E+00 0.191E-04 -.543E-05 0.587E-04
-.174E+03 0.865E+02 0.420E+02 0.176E+03 -.861E+02 -.426E+02 -.312E+01 -.314E+00 0.548E+00 -.264E-04 -.537E-03 0.235E-04
0.103E+03 -.938E+02 -.141E+03 -.102E+03 0.954E+02 0.143E+03 -.954E+00 -.172E+01 -.273E+01 0.423E-04 -.210E-04 -.456E-04
-.463E+02 -.161E+03 0.670E+02 0.518E+02 0.162E+03 -.700E+02 -.568E+01 -.101E+01 0.335E+01 -.476E-03 0.369E-03 0.846E-04
0.823E+01 0.414E+02 -.302E+02 -.812E+01 -.438E+02 0.320E+02 0.146E-01 0.244E+01 -.202E+01 -.125E-04 -.239E-04 0.592E-05
0.432E+02 0.194E+02 0.299E+02 -.455E+02 -.197E+02 -.320E+02 0.232E+01 0.152E+00 0.214E+01 0.122E-04 -.122E-04 0.188E-04
-.299E+02 0.195E+02 0.441E+02 0.312E+02 -.206E+02 -.472E+02 -.115E+01 0.806E+00 0.297E+01 0.893E-05 -.402E-04 -.260E-04
-.444E+02 0.127E+02 -.291E+02 0.468E+02 -.132E+02 0.317E+02 -.212E+01 0.248E+00 -.245E+01 0.160E-04 -.242E-04 0.169E-04
0.468E+02 -.147E+02 -.220E+02 -.493E+02 0.153E+02 0.224E+02 0.290E+01 -.405E+00 -.838E+00 0.151E-04 -.539E-05 0.405E-04
-.143E+02 -.279E+02 -.472E+02 0.163E+02 0.294E+02 0.495E+02 -.191E+01 -.159E+01 -.203E+01 -.185E-04 0.162E-04 0.279E-04
-.125E+02 -.371E+02 0.287E+00 0.163E+02 0.404E+02 -.341E+00 -.408E+01 -.283E+01 0.860E-01 -.195E-04 0.150E-04 0.114E-04
-.152E+01 -.267E+02 0.494E+02 0.959E+00 0.278E+02 -.524E+02 0.154E+00 -.106E+01 0.304E+01 -.101E-04 0.455E-04 -.163E-04
-.358E+02 -.371E+02 -.158E+02 0.371E+02 0.387E+02 0.173E+02 -.206E+01 -.167E+01 -.140E+01 -.500E-04 0.418E-04 -.427E-05
0.296E+02 -.260E+02 0.222E+00 -.338E+02 0.239E+02 -.519E-01 0.431E+01 0.265E+01 -.243E+00 0.473E-05 -.289E-05 0.190E-04
-----------------------------------------------------------------------------------------------
0.243E+01 -.108E+02 -.140E+02 0.284E-13 -.114E-12 0.748E-14 -.245E+01 0.108E+02 0.139E+02 -.765E-03 -.592E-04 0.193E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71967 2.32758 4.83533 0.361491 -0.226061 -0.013871
5.72907 4.75165 4.38758 0.163474 -0.323929 -0.078049
3.06382 3.53267 6.64708 0.177669 -0.181011 -0.024023
3.31766 5.70692 5.10856 0.753419 0.033600 -0.458148
3.33054 2.21416 5.68084 -0.558922 0.192595 0.314266
6.08857 3.17495 4.51009 -0.322387 0.077103 -0.025088
2.83769 5.15798 6.59447 -0.112467 -0.148779 0.087613
4.84552 6.10693 4.46067 -0.150012 0.071539 0.322630
3.33907 1.05403 6.61851 0.121794 0.006618 -0.165489
2.23171 2.13366 4.67738 0.001998 -0.086707 0.040089
6.61128 2.78376 3.19176 0.144165 -0.321096 -0.145958
7.05247 3.03986 5.61736 0.206680 -0.197458 0.148895
1.38863 5.38672 6.96994 0.389474 0.123933 -0.456305
3.72108 5.87399 7.54044 0.091985 -0.077926 0.334992
3.95583 8.14678 5.08230 -0.251301 0.450066 0.032054
4.72654 6.60511 3.06873 -0.408589 0.094209 0.054813
5.82311 6.99412 5.21063 -0.724578 -0.061740 0.103639
3.31861 7.73430 5.10891 0.116106 0.575043 -0.072062
-----------------------------------------------------------------------------------
total drift: -0.022066 -0.033867 -0.007535
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.6649572150 eV
energy without entropy= -90.6837602475 energy(sigma->0) = -90.67122489
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.982 0.005 4.222
2 1.234 3.001 0.005 4.240
3 1.237 2.969 0.005 4.211
4 1.241 2.943 0.006 4.189
5 0.671 0.954 0.307 1.932
6 0.675 0.971 0.319 1.966
7 0.673 0.954 0.301 1.927
8 0.671 0.931 0.293 1.895
9 0.152 0.001 0.000 0.152
10 0.152 0.001 0.000 0.153
11 0.154 0.001 0.000 0.155
12 0.154 0.001 0.000 0.154
13 0.148 0.001 0.000 0.149
14 0.154 0.001 0.000 0.155
15 0.159 0.001 0.000 0.160
16 0.152 0.001 0.000 0.153
17 0.149 0.001 0.000 0.149
18 0.154 0.001 0.000 0.156
--------------------------------------------------
tot 9.16 15.71 1.24 26.12
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 160.259
User time (sec): 159.423
System time (sec): 0.836
Elapsed time (sec): 160.446
Maximum memory used (kb): 888744.
Average memory used (kb): N/A
Minor page faults: 145494
Major page faults: 0
Voluntary context switches: 3612