./iterations/neb0_image04_iter61_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 23:19:22
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.468 0.227 0.482- 5 1.65 6 1.65
2 0.521 0.479 0.401- 6 1.64 8 1.66
3 0.329 0.367 0.669- 7 1.63 5 1.65
4 0.338 0.609 0.577- 18 0.97 7 1.65
5 0.331 0.234 0.573- 9 1.48 10 1.49 3 1.65 1 1.65
6 0.587 0.333 0.438- 11 1.50 12 1.51 2 1.64 1 1.65
7 0.278 0.519 0.701- 14 1.48 13 1.49 3 1.63 4 1.65
8 0.523 0.644 0.405- 16 1.47 17 1.49 15 1.51 2 1.66
9 0.331 0.117 0.665- 5 1.48
10 0.213 0.234 0.481- 5 1.49
11 0.653 0.273 0.319- 6 1.50
12 0.685 0.348 0.551- 6 1.51
13 0.129 0.528 0.702- 7 1.49
14 0.338 0.563 0.829- 7 1.48
15 0.396 0.725 0.396- 8 1.51
16 0.581 0.684 0.276- 8 1.47
17 0.601 0.693 0.522- 8 1.49
18 0.308 0.695 0.544- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.467895470 0.227234720 0.482421470
0.520953640 0.478610660 0.401221160
0.329190830 0.366992690 0.669329250
0.338065660 0.609437540 0.577277960
0.330517820 0.233522650 0.573119960
0.586752750 0.333002520 0.438209370
0.277809330 0.518805520 0.701137860
0.522720630 0.644365550 0.404627320
0.331006550 0.117489120 0.665061790
0.212818320 0.233562000 0.481125430
0.653356730 0.272703500 0.318681070
0.685493740 0.348417330 0.550804540
0.129226790 0.527663810 0.702439750
0.338489190 0.563464710 0.828874760
0.395881620 0.725049550 0.395622620
0.580523250 0.684208430 0.275703100
0.601375900 0.692710800 0.521636670
0.308007890 0.695276870 0.543763930
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)
0.46789547 0.22723472 0.48242147
0.52095364 0.47861066 0.40122116
0.32919083 0.36699269 0.66932925
0.33806566 0.60943754 0.57727796
0.33051782 0.23352265 0.57311996
0.58675275 0.33300252 0.43820937
0.27780933 0.51880552 0.70113786
0.52272063 0.64436555 0.40462732
0.33100655 0.11748912 0.66506179
0.21281832 0.23356200 0.48112543
0.65335673 0.27270350 0.31868107
0.68549374 0.34841733 0.55080454
0.12922679 0.52766381 0.70243975
0.33848919 0.56346471 0.82887476
0.39588162 0.72504955 0.39562262
0.58052325 0.68420843 0.27570310
0.60137590 0.69271080 0.52163667
0.30800789 0.69527687 0.54376393
position of ions in cartesian coordinates (Angst):
4.67895470 2.27234720 4.82421470
5.20953640 4.78610660 4.01221160
3.29190830 3.66992690 6.69329250
3.38065660 6.09437540 5.77277960
3.30517820 2.33522650 5.73119960
5.86752750 3.33002520 4.38209370
2.77809330 5.18805520 7.01137860
5.22720630 6.44365550 4.04627320
3.31006550 1.17489120 6.65061790
2.12818320 2.33562000 4.81125430
6.53356730 2.72703500 3.18681070
6.85493740 3.48417330 5.50804540
1.29226790 5.27663810 7.02439750
3.38489190 5.63464710 8.28874760
3.95881620 7.25049550 3.95622620
5.80523250 6.84208430 2.75703100
6.01375900 6.92710800 5.21636670
3.08007890 6.95276870 5.43763930
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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 : 632
total energy-change (2. order) : 0.3708359E+03 (-0.1431414E+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 = 1055.55127820
-Hartree energ DENC = -2848.36059125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26992554
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01029320
eigenvalues EBANDS = -269.33927277
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.83586451 eV
energy without entropy = 370.84615771 energy(sigma->0) = 370.83929557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3663564E+03 (-0.3538195E+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 = 1055.55127820
-Hartree energ DENC = -2848.36059125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26992554
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00329735
eigenvalues EBANDS = -635.70926169
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.47946613 eV
energy without entropy = 4.47616878 energy(sigma->0) = 4.47836701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.9975069E+02 (-0.9942185E+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 = 1055.55127820
-Hartree energ DENC = -2848.36059125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26992554
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02678246
eigenvalues EBANDS = -735.48344024
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.27122731 eV
energy without entropy = -95.29800976 energy(sigma->0) = -95.28015479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4421494E+01 (-0.4411624E+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 = 1055.55127820
-Hartree energ DENC = -2848.36059125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26992554
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03710525
eigenvalues EBANDS = -739.91525752
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.69272179 eV
energy without entropy = -99.72982704 energy(sigma->0) = -99.70509020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8571183E-01 (-0.8566869E-01)
number of electron 50.0000178 magnetization
augmentation part 2.6734079 magnetization
Broyden mixing:
rms(total) = 0.22163E+01 rms(broyden)= 0.22153E+01
rms(prec ) = 0.27240E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1055.55127820
-Hartree energ DENC = -2848.36059125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26992554
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03671672
eigenvalues EBANDS = -740.00058082
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.77843362 eV
energy without entropy = -99.81515034 energy(sigma->0) = -99.79067253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) : 0.8490047E+01 (-0.3002894E+01)
number of electron 50.0000147 magnetization
augmentation part 2.1198097 magnetization
Broyden mixing:
rms(total) = 0.11590E+01 rms(broyden)= 0.11586E+01
rms(prec ) = 0.12946E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1785
1.1785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1055.55127820
-Hartree energ DENC = -2950.59124464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.89908415
PAW double counting = 3096.63491067 -3035.03887093
entropy T*S EENTRO = 0.02853480
eigenvalues EBANDS = -634.40723052
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28838708 eV
energy without entropy = -91.31692188 energy(sigma->0) = -91.29789868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8435181E+00 (-0.1763560E+00)
number of electron 50.0000143 magnetization
augmentation part 2.0306464 magnetization
Broyden mixing:
rms(total) = 0.47958E+00 rms(broyden)= 0.47952E+00
rms(prec ) = 0.58838E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2680
1.1302 1.4057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1055.55127820
-Hartree energ DENC = -2977.42630700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.99487476
PAW double counting = 4715.24123522 -4653.77182171
entropy T*S EENTRO = 0.02903247
eigenvalues EBANDS = -608.69831210
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44486896 eV
energy without entropy = -90.47390142 energy(sigma->0) = -90.45454644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3964776E+00 (-0.5575767E-01)
number of electron 50.0000145 magnetization
augmentation part 2.0527446 magnetization
Broyden mixing:
rms(total) = 0.16601E+00 rms(broyden)= 0.16599E+00
rms(prec ) = 0.23099E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4649
2.1796 1.1075 1.1075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1055.55127820
-Hartree energ DENC = -2992.86070213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.22850440
PAW double counting = 5421.86596239 -5360.40057533
entropy T*S EENTRO = 0.02763488
eigenvalues EBANDS = -594.09564501
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.04839140 eV
energy without entropy = -90.07602628 energy(sigma->0) = -90.05760303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9505234E-01 (-0.1354399E-01)
number of electron 50.0000145 magnetization
augmentation part 2.0560099 magnetization
Broyden mixing:
rms(total) = 0.44731E-01 rms(broyden)= 0.44706E-01
rms(prec ) = 0.92563E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5170
2.3779 1.1072 1.1072 1.4758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1055.55127820
-Hartree energ DENC = -3009.15161135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23444455
PAW double counting = 5703.67893499 -5642.26743028
entropy T*S EENTRO = 0.02190338
eigenvalues EBANDS = -578.65600976
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.95333907 eV
energy without entropy = -89.97524245 energy(sigma->0) = -89.96064019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1034700E-01 (-0.5510276E-02)
number of electron 50.0000144 magnetization
augmentation part 2.0446495 magnetization
Broyden mixing:
rms(total) = 0.34585E-01 rms(broyden)= 0.34568E-01
rms(prec ) = 0.60478E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5803
2.3198 2.3198 0.9473 1.1572 1.1572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1055.55127820
-Hartree energ DENC = -3018.54067086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61654010
PAW double counting = 5735.12106518 -5673.72373083
entropy T*S EENTRO = 0.01730349
eigenvalues EBANDS = -569.61992855
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.94299207 eV
energy without entropy = -89.96029556 energy(sigma->0) = -89.94875990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3673632E-02 (-0.1422619E-02)
number of electron 50.0000145 magnetization
augmentation part 2.0514184 magnetization
Broyden mixing:
rms(total) = 0.14599E-01 rms(broyden)= 0.14591E-01
rms(prec ) = 0.34363E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5586
2.5924 2.1734 0.9494 1.3054 1.1656 1.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1055.55127820
-Hartree energ DENC = -3019.66521031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53092040
PAW double counting = 5662.87211997 -5601.42699801
entropy T*S EENTRO = 0.01689342
eigenvalues EBANDS = -568.46082057
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.94666570 eV
energy without entropy = -89.96355912 energy(sigma->0) = -89.95229684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.1476543E-02 (-0.4191594E-03)
number of electron 50.0000145 magnetization
augmentation part 2.0515631 magnetization
Broyden mixing:
rms(total) = 0.13017E-01 rms(broyden)= 0.13014E-01
rms(prec ) = 0.24444E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5934
2.7190 2.7190 0.9330 1.2248 1.2248 1.1667 1.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1055.55127820
-Hartree energ DENC = -3022.68842175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63783088
PAW double counting = 5676.27846329 -5614.83019981
entropy T*S EENTRO = 0.01630648
eigenvalues EBANDS = -565.54855073
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.94814224 eV
energy without entropy = -89.96444872 energy(sigma->0) = -89.95357774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 850
total energy-change (2. order) :-0.3857416E-02 (-0.3078891E-03)
number of electron 50.0000144 magnetization
augmentation part 2.0485323 magnetization
Broyden mixing:
rms(total) = 0.74766E-02 rms(broyden)= 0.74729E-02
rms(prec ) = 0.14408E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7555
3.9915 2.5206 2.2671 0.9451 1.0945 1.0945 1.0653 1.0653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1055.55127820
-Hartree energ DENC = -3024.28813832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65409106
PAW double counting = 5670.79035609 -5609.34011828
entropy T*S EENTRO = 0.01546927
eigenvalues EBANDS = -563.97008889
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.95199966 eV
energy without entropy = -89.96746893 energy(sigma->0) = -89.95715608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3487447E-02 (-0.1257344E-03)
number of electron 50.0000144 magnetization
augmentation part 2.0483767 magnetization
Broyden mixing:
rms(total) = 0.62564E-02 rms(broyden)= 0.62548E-02
rms(prec ) = 0.94482E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7213
4.5302 2.5306 2.2991 1.1558 1.1558 1.0681 0.9020 0.9250 0.9250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1055.55127820
-Hartree energ DENC = -3025.50400819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68073956
PAW double counting = 5679.53250806 -5618.07945695
entropy T*S EENTRO = 0.01534870
eigenvalues EBANDS = -562.78704769
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.95548711 eV
energy without entropy = -89.97083581 energy(sigma->0) = -89.96060334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.1808835E-02 (-0.3207014E-04)
number of electron 50.0000144 magnetization
augmentation part 2.0485360 magnetization
Broyden mixing:
rms(total) = 0.29595E-02 rms(broyden)= 0.29587E-02
rms(prec ) = 0.54536E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8116
5.4884 2.6996 2.1510 1.5180 1.0850 1.0850 1.1447 1.1447 0.9374 0.8617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1055.55127820
-Hartree energ DENC = -3025.67735774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67870266
PAW double counting = 5675.58256828 -5614.13064562
entropy T*S EENTRO = 0.01546286
eigenvalues EBANDS = -562.61245578
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.95729594 eV
energy without entropy = -89.97275880 energy(sigma->0) = -89.96245023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1941960E-02 (-0.4435081E-04)
number of electron 50.0000144 magnetization
augmentation part 2.0495945 magnetization
Broyden mixing:
rms(total) = 0.28140E-02 rms(broyden)= 0.28119E-02
rms(prec ) = 0.41077E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8815
6.0928 2.9936 2.4902 1.8656 1.0299 1.0299 1.1405 1.1405 1.0941 0.9095
0.9095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1055.55127820
-Hartree energ DENC = -3025.62413685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66493109
PAW double counting = 5672.45834397 -5611.00512560
entropy T*S EENTRO = 0.01557125
eigenvalues EBANDS = -562.65525115
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.95923790 eV
energy without entropy = -89.97480915 energy(sigma->0) = -89.96442832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.8596926E-03 (-0.6780883E-05)
number of electron 50.0000144 magnetization
augmentation part 2.0495924 magnetization
Broyden mixing:
rms(total) = 0.22853E-02 rms(broyden)= 0.22852E-02
rms(prec ) = 0.29844E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9066
6.5065 3.1233 2.4309 2.2414 1.1214 1.1214 1.1456 1.1456 1.2706 0.9665
0.9665 0.8390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1055.55127820
-Hartree energ DENC = -3025.68391268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66524909
PAW double counting = 5674.04509376 -5612.59264128
entropy T*S EENTRO = 0.01554615
eigenvalues EBANDS = -562.59586204
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.96009760 eV
energy without entropy = -89.97564374 energy(sigma->0) = -89.96527964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.4421458E-03 (-0.1438363E-04)
number of electron 50.0000144 magnetization
augmentation part 2.0492792 magnetization
Broyden mixing:
rms(total) = 0.10470E-02 rms(broyden)= 0.10452E-02
rms(prec ) = 0.13905E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9252
6.9604 3.6856 2.4979 2.2882 1.1209 1.1209 1.4163 1.0760 1.0760 0.9970
0.9970 0.8958 0.8958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1055.55127820
-Hartree energ DENC = -3025.67051815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66383036
PAW double counting = 5675.25563374 -5613.80331915
entropy T*S EENTRO = 0.01547837
eigenvalues EBANDS = -562.60807431
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.96053974 eV
energy without entropy = -89.97601811 energy(sigma->0) = -89.96569920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1020699E-03 (-0.1037176E-05)
number of electron 50.0000144 magnetization
augmentation part 2.0492446 magnetization
Broyden mixing:
rms(total) = 0.66978E-03 rms(broyden)= 0.66969E-03
rms(prec ) = 0.88657E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9651
7.4320 3.8503 2.5804 2.3472 1.7292 1.1805 1.1805 1.1246 1.1246 1.0764
1.0764 1.0348 0.8872 0.8872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1055.55127820
-Hartree energ DENC = -3025.66718126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66352435
PAW double counting = 5675.64842100 -5614.19621255
entropy T*S EENTRO = 0.01550224
eigenvalues EBANDS = -562.61112500
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.96064181 eV
energy without entropy = -89.97614405 energy(sigma->0) = -89.96580922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 495
total energy-change (2. order) :-0.9078368E-04 (-0.2022862E-05)
number of electron 50.0000144 magnetization
augmentation part 2.0491500 magnetization
Broyden mixing:
rms(total) = 0.34776E-03 rms(broyden)= 0.34704E-03
rms(prec ) = 0.47251E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9998
7.6586 4.5221 2.6997 2.4473 2.1374 1.1273 1.1273 1.3552 1.0087 1.0087
1.1018 1.1018 0.8998 0.9010 0.9010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1055.55127820
-Hartree energ DENC = -3025.67131210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66414084
PAW double counting = 5676.13557460 -5614.68343527
entropy T*S EENTRO = 0.01551985
eigenvalues EBANDS = -562.60764991
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.96073259 eV
energy without entropy = -89.97625244 energy(sigma->0) = -89.96590588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.3712946E-04 (-0.3416536E-06)
number of electron 50.0000144 magnetization
augmentation part 2.0491623 magnetization
Broyden mixing:
rms(total) = 0.25679E-03 rms(broyden)= 0.25676E-03
rms(prec ) = 0.31949E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9836
7.8152 4.7001 2.7807 2.5759 2.0649 1.5361 1.1436 1.1436 1.0666 1.0666
1.1106 1.1106 0.9122 0.9122 0.8990 0.8990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1055.55127820
-Hartree energ DENC = -3025.66450703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66398016
PAW double counting = 5675.99624230 -5614.54402138
entropy T*S EENTRO = 0.01551509
eigenvalues EBANDS = -562.61440827
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.96076972 eV
energy without entropy = -89.97628482 energy(sigma->0) = -89.96594142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1230701E-04 (-0.3013820E-06)
number of electron 50.0000144 magnetization
augmentation part 2.0492151 magnetization
Broyden mixing:
rms(total) = 0.15196E-03 rms(broyden)= 0.15178E-03
rms(prec ) = 0.19261E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9578
7.8208 4.8024 2.7864 2.6357 1.8041 1.8041 1.0904 1.0904 1.0624 1.0624
1.1786 1.1786 1.2152 0.9868 0.9868 0.8888 0.8888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1055.55127820
-Hartree energ DENC = -3025.65865708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66364890
PAW double counting = 5675.64084608 -5614.18851339
entropy T*S EENTRO = 0.01551049
eigenvalues EBANDS = -562.62004642
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.96078203 eV
energy without entropy = -89.97629252 energy(sigma->0) = -89.96595219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.4830101E-05 (-0.9115815E-07)
number of electron 50.0000144 magnetization
augmentation part 2.0492151 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1055.55127820
-Hartree energ DENC = -3025.65582594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66346770
PAW double counting = 5675.40706851 -5613.95471255
entropy T*S EENTRO = 0.01550901
eigenvalues EBANDS = -562.62272299
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.96078686 eV
energy without entropy = -89.97629587 energy(sigma->0) = -89.96595653
--------------------------------------------------------------------------------------------------------
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 -79.5832 2 -79.4837 3 -79.7621 4 -79.9216 5 -93.1357
6 -93.0354 7 -93.1664 8 -92.5818 9 -39.6763 10 -39.6845
11 -39.5094 12 -39.4751 13 -39.8091 14 -39.7277 15 -39.5108
16 -39.1968 17 -39.5160 18 -44.2006
E-fermi : -5.6116 XC(G=0): -2.6168 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4621 2.00000
2 -23.9771 2.00000
3 -23.6342 2.00000
4 -23.2399 2.00000
5 -14.2015 2.00000
6 -13.3875 2.00000
7 -12.8148 2.00000
8 -11.5153 2.00000
9 -10.4886 2.00000
10 -10.1001 2.00000
11 -9.4132 2.00000
12 -9.3032 2.00000
13 -8.8969 2.00000
14 -8.8445 2.00000
15 -8.3099 2.00000
16 -8.1954 2.00000
17 -7.9258 2.00000
18 -7.2925 2.00000
19 -7.2232 2.00000
20 -6.9802 2.00000
21 -6.8556 2.00000
22 -6.2454 2.00007
23 -6.1972 2.00028
24 -6.0218 2.01351
25 -5.7745 1.98744
26 -0.0117 0.00000
27 0.2493 0.00000
28 0.3702 0.00000
29 0.6487 0.00000
30 0.8782 0.00000
31 1.1959 0.00000
32 1.3153 0.00000
33 1.5095 0.00000
34 1.6030 0.00000
35 1.7115 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.4625 2.00000
2 -23.9777 2.00000
3 -23.6347 2.00000
4 -23.2404 2.00000
5 -14.2017 2.00000
6 -13.3880 2.00000
7 -12.8151 2.00000
8 -11.5160 2.00000
9 -10.4873 2.00000
10 -10.1011 2.00000
11 -9.4151 2.00000
12 -9.3035 2.00000
13 -8.8966 2.00000
14 -8.8443 2.00000
15 -8.3102 2.00000
16 -8.1961 2.00000
17 -7.9269 2.00000
18 -7.2930 2.00000
19 -7.2244 2.00000
20 -6.9825 2.00000
21 -6.8566 2.00000
22 -6.2465 2.00007
23 -6.1945 2.00030
24 -6.0235 2.01313
25 -5.7775 1.99458
26 0.1910 0.00000
27 0.2385 0.00000
28 0.3994 0.00000
29 0.6365 0.00000
30 0.7428 0.00000
31 0.9765 0.00000
32 1.2390 0.00000
33 1.4190 0.00000
34 1.5934 0.00000
35 1.7134 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4625 2.00000
2 -23.9775 2.00000
3 -23.6347 2.00000
4 -23.2405 2.00000
5 -14.2010 2.00000
6 -13.3879 2.00000
7 -12.8170 2.00000
8 -11.5156 2.00000
9 -10.4844 2.00000
10 -10.1007 2.00000
11 -9.4134 2.00000
12 -9.3122 2.00000
13 -8.8962 2.00000
14 -8.8436 2.00000
15 -8.3105 2.00000
16 -8.1983 2.00000
17 -7.9264 2.00000
18 -7.2947 2.00000
19 -7.2185 2.00000
20 -6.9795 2.00000
21 -6.8528 2.00000
22 -6.2416 2.00008
23 -6.1986 2.00027
24 -6.0310 2.01154
25 -5.7710 1.97873
26 -0.0141 0.00000
27 0.2979 0.00000
28 0.3398 0.00000
29 0.6575 0.00000
30 0.9875 0.00000
31 1.0179 0.00000
32 1.2027 0.00000
33 1.5533 0.00000
34 1.5952 0.00000
35 1.6510 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4626 2.00000
2 -23.9775 2.00000
3 -23.6347 2.00000
4 -23.2404 2.00000
5 -14.2017 2.00000
6 -13.3877 2.00000
7 -12.8152 2.00000
8 -11.5161 2.00000
9 -10.4883 2.00000
10 -10.1006 2.00000
11 -9.4139 2.00000
12 -9.3033 2.00000
13 -8.8979 2.00000
14 -8.8451 2.00000
15 -8.3096 2.00000
16 -8.1964 2.00000
17 -7.9271 2.00000
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19 -7.2245 2.00000
20 -6.9810 2.00000
21 -6.8554 2.00000
22 -6.2465 2.00007
23 -6.1989 2.00026
24 -6.0210 2.01368
25 -5.7758 1.99045
26 0.0965 0.00000
27 0.2362 0.00000
28 0.4001 0.00000
29 0.6033 0.00000
30 0.8044 0.00000
31 1.1848 0.00000
32 1.2706 0.00000
33 1.4520 0.00000
34 1.5656 0.00000
35 1.7086 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.4625 2.00000
2 -23.9777 2.00000
3 -23.6346 2.00000
4 -23.2403 2.00000
5 -14.2010 2.00000
6 -13.3879 2.00000
7 -12.8170 2.00000
8 -11.5158 2.00000
9 -10.4829 2.00000
10 -10.1013 2.00000
11 -9.4148 2.00000
12 -9.3119 2.00000
13 -8.8953 2.00000
14 -8.8427 2.00000
15 -8.3102 2.00000
16 -8.1986 2.00000
17 -7.9270 2.00000
18 -7.2942 2.00000
19 -7.2184 2.00000
20 -6.9813 2.00000
21 -6.8530 2.00000
22 -6.2420 2.00008
23 -6.1953 2.00029
24 -6.0322 2.01130
25 -5.7735 1.98493
26 0.1128 0.00000
27 0.3275 0.00000
28 0.4176 0.00000
29 0.5874 0.00000
30 0.8002 0.00000
31 1.1443 0.00000
32 1.1734 0.00000
33 1.3559 0.00000
34 1.4585 0.00000
35 1.6317 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4624 2.00000
2 -23.9776 2.00000
3 -23.6348 2.00000
4 -23.2403 2.00000
5 -14.2009 2.00000
6 -13.3879 2.00000
7 -12.8171 2.00000
8 -11.5157 2.00000
9 -10.4838 2.00000
10 -10.1008 2.00000
11 -9.4137 2.00000
12 -9.3118 2.00000
13 -8.8967 2.00000
14 -8.8436 2.00000
15 -8.3096 2.00000
16 -8.1989 2.00000
17 -7.9268 2.00000
18 -7.2941 2.00000
19 -7.2188 2.00000
20 -6.9799 2.00000
21 -6.8519 2.00000
22 -6.2421 2.00008
23 -6.1996 2.00026
24 -6.0297 2.01180
25 -5.7716 1.98024
26 0.0272 0.00000
27 0.2572 0.00000
28 0.4514 0.00000
29 0.6810 0.00000
30 0.9093 0.00000
31 1.0511 0.00000
32 1.2846 0.00000
33 1.4004 0.00000
34 1.5162 0.00000
35 1.5585 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.4626 2.00000
2 -23.9775 2.00000
3 -23.6346 2.00000
4 -23.2404 2.00000
5 -14.2018 2.00000
6 -13.3879 2.00000
7 -12.8152 2.00000
8 -11.5162 2.00000
9 -10.4868 2.00000
10 -10.1011 2.00000
11 -9.4154 2.00000
12 -9.3031 2.00000
13 -8.8971 2.00000
14 -8.8443 2.00000
15 -8.3095 2.00000
16 -8.1969 2.00000
17 -7.9274 2.00000
18 -7.2924 2.00000
19 -7.2246 2.00000
20 -6.9824 2.00000
21 -6.8556 2.00000
22 -6.2469 2.00007
23 -6.1954 2.00029
24 -6.0222 2.01342
25 -5.7782 1.99601
26 0.2274 0.00000
27 0.2450 0.00000
28 0.4770 0.00000
29 0.6362 0.00000
30 0.8016 0.00000
31 0.9662 0.00000
32 1.2136 0.00000
33 1.3631 0.00000
34 1.5641 0.00000
35 1.6619 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.4621 2.00000
2 -23.9771 2.00000
3 -23.6343 2.00000
4 -23.2400 2.00000
5 -14.2007 2.00000
6 -13.3877 2.00000
7 -12.8167 2.00000
8 -11.5156 2.00000
9 -10.4821 2.00000
10 -10.1010 2.00000
11 -9.4148 2.00000
12 -9.3113 2.00000
13 -8.8956 2.00000
14 -8.8424 2.00000
15 -8.3090 2.00000
16 -8.1990 2.00000
17 -7.9270 2.00000
18 -7.2932 2.00000
19 -7.2181 2.00000
20 -6.9805 2.00000
21 -6.8516 2.00000
22 -6.2419 2.00008
23 -6.1957 2.00029
24 -6.0305 2.01164
25 -5.7734 1.98475
26 0.1357 0.00000
27 0.2932 0.00000
28 0.4758 0.00000
29 0.6126 0.00000
30 0.9081 0.00000
31 1.1566 0.00000
32 1.2551 0.00000
33 1.3463 0.00000
34 1.3996 0.00000
35 1.6647 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
13.660 -16.736 -0.052 -0.023 0.010 0.065 0.028 -0.012
-16.736 20.535 0.066 0.029 -0.012 -0.083 -0.036 0.015
-0.052 0.066 -10.241 0.013 -0.039 12.649 -0.017 0.052
-0.023 0.029 0.013 -10.233 0.060 -0.017 12.639 -0.081
0.010 -0.012 -0.039 0.060 -10.313 0.052 -0.081 12.746
0.065 -0.083 12.649 -0.017 0.052 -15.542 0.023 -0.070
0.028 -0.036 -0.017 12.639 -0.081 0.023 -15.528 0.108
-0.012 0.015 0.052 -0.081 12.746 -0.070 0.108 -15.672
total augmentation occupancy for first ion, spin component: 1
2.995 0.564 0.180 0.076 -0.033 0.073 0.031 -0.013
0.564 0.139 0.169 0.073 -0.031 0.034 0.014 -0.006
0.180 0.169 2.281 -0.029 0.075 0.294 -0.018 0.054
0.076 0.073 -0.029 2.285 -0.115 -0.018 0.287 -0.082
-0.033 -0.031 0.075 -0.115 2.424 0.054 -0.083 0.393
0.073 0.034 0.294 -0.018 0.054 0.043 -0.005 0.015
0.031 0.014 -0.018 0.287 -0.083 -0.005 0.042 -0.023
-0.013 -0.006 0.054 -0.082 0.393 0.015 -0.023 0.072
------------------------ 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 -68.19232 1246.80887 -123.06739 -68.89970 -94.88942 -684.48213
Hartree 708.97903 1623.14008 693.54641 -39.17230 -51.32265 -488.67604
E(xc) -204.47091 -203.47784 -204.53960 -0.06835 -0.21844 -0.50137
Local -1229.99031 -3410.40741 -1165.89605 101.15702 137.62997 1160.95785
n-local 15.03994 15.78154 16.48863 -1.41462 0.28062 0.88998
augment 7.98020 5.90805 8.09645 0.61329 0.43760 0.35826
Kinetic 760.78323 711.09475 766.33452 8.93673 7.01433 9.61478
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.3380945 -3.6189151 -1.5039757 1.1520629 -1.0679814 -1.8386763
in kB -3.7460420 -5.7981437 -2.4096357 1.8458091 -1.7110955 -2.9458855
external PRESSURE = -3.9846071 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
-----------------------------------------------------------------------------------------------
-.466E+02 0.202E+03 0.678E+02 0.505E+02 -.223E+03 -.770E+02 -.394E+01 0.213E+02 0.930E+01 -.128E-03 -.447E-03 -.147E-03
-.509E+02 -.361E+02 0.141E+03 0.383E+02 0.330E+02 -.150E+03 0.125E+02 0.320E+01 0.817E+01 -.945E-04 -.422E-04 -.398E-03
0.469E+02 0.698E+02 -.167E+03 -.365E+02 -.746E+02 0.180E+03 -.105E+02 0.472E+01 -.125E+02 -.495E-03 0.734E-04 0.107E-03
0.469E+02 -.136E+03 -.784E+01 -.238E+02 0.119E+03 -.272E+01 -.231E+02 0.176E+02 0.108E+02 -.755E-03 0.802E-03 0.396E-03
0.117E+03 0.142E+03 -.117E+02 -.119E+03 -.145E+03 0.118E+02 0.227E+01 0.262E+01 -.115E+00 -.815E-04 -.354E-03 -.213E-03
-.173E+03 0.598E+02 0.420E+02 0.176E+03 -.605E+02 -.421E+02 -.349E+01 0.785E+00 0.559E-01 -.170E-03 0.219E-03 -.194E-03
0.111E+03 -.642E+02 -.152E+03 -.112E+03 0.660E+02 0.154E+03 0.175E+01 -.177E+01 -.202E+01 -.550E-03 -.201E-04 0.760E-03
-.533E+02 -.144E+03 0.569E+02 0.566E+02 0.150E+03 -.595E+02 -.336E+01 -.557E+01 0.252E+01 0.676E-04 -.914E-04 -.238E-03
0.947E+01 0.422E+02 -.297E+02 -.948E+01 -.449E+02 0.317E+02 -.334E-01 0.250E+01 -.203E+01 -.332E-04 -.610E-04 -.257E-04
0.457E+02 0.162E+02 0.265E+02 -.481E+02 -.162E+02 -.284E+02 0.246E+01 0.630E-02 0.195E+01 -.170E-04 -.313E-04 -.447E-05
-.327E+02 0.221E+02 0.386E+02 0.340E+02 -.232E+02 -.410E+02 -.140E+01 0.128E+01 0.250E+01 0.187E-04 -.276E-04 -.312E-04
-.462E+02 0.386E+01 -.276E+02 0.480E+02 -.354E+01 0.297E+02 -.201E+01 -.299E+00 -.228E+01 0.497E-04 0.315E-05 -.105E-05
0.507E+02 -.865E+01 -.143E+02 -.539E+02 0.880E+01 0.144E+02 0.315E+01 -.188E+00 -.184E-01 -.397E-05 0.977E-05 0.542E-04
-.701E+01 -.186E+02 -.489E+02 0.832E+01 0.195E+02 0.518E+02 -.134E+01 -.984E+00 -.276E+01 -.659E-04 0.284E-04 0.359E-04
0.208E+02 -.373E+02 0.253E+02 -.230E+02 0.387E+02 -.258E+02 0.235E+01 -.164E+01 0.340E+00 -.105E-04 0.111E-03 -.567E-04
-.204E+02 -.233E+02 0.393E+02 0.221E+02 0.243E+02 -.425E+02 -.117E+01 -.890E+00 0.283E+01 0.838E-05 0.380E-04 -.394E-04
-.347E+02 -.288E+02 -.226E+02 0.364E+02 0.298E+02 0.250E+02 -.162E+01 -.101E+01 -.246E+01 0.165E-04 0.589E-04 -.102E-04
0.418E+02 -.952E+02 0.268E+02 -.445E+02 0.103E+03 -.297E+02 0.239E+01 -.739E+01 0.309E+01 -.215E-03 0.625E-03 -.205E-03
-----------------------------------------------------------------------------------------------
0.251E+02 -.343E+02 -.174E+02 -.639E-13 -.568E-13 0.142E-13 -.251E+02 0.343E+02 0.174E+02 -.246E-02 0.894E-03 -.210E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67895 2.27235 4.82421 -0.046901 0.185968 0.098788
5.20954 4.78611 4.01221 -0.092131 0.080761 -0.042853
3.29191 3.66993 6.69329 -0.099677 -0.066797 0.092389
3.38066 6.09438 5.77278 -0.021678 -0.038704 0.224966
3.30518 2.33523 5.73120 0.081061 0.025037 -0.012877
5.86753 3.33003 4.38209 0.109101 0.028022 0.002997
2.77809 5.18806 7.01138 0.007627 0.030502 -0.047346
5.22721 6.44366 4.04627 -0.029445 0.052586 -0.066487
3.31007 1.17489 6.65062 -0.038534 -0.156042 -0.017648
2.12818 2.33562 4.81125 0.033367 0.016850 0.077648
6.53357 2.72703 3.18681 -0.095666 0.119028 0.076481
6.85494 3.48417 5.50805 -0.183230 0.018136 -0.142940
1.29227 5.27664 7.02440 -0.059419 -0.043893 0.058461
3.38489 5.63465 8.28875 -0.035977 -0.079461 0.115948
3.95882 7.25050 3.95623 0.083072 -0.179426 -0.209689
5.80523 6.84208 2.75703 0.573670 0.060502 -0.349915
6.01376 6.92711 5.21637 0.050469 0.020589 -0.082937
3.08008 6.95277 5.43764 -0.235710 -0.073658 0.225012
-----------------------------------------------------------------------------------
total drift: 0.010641 0.016529 -0.006064
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.9607868609 eV
energy without entropy= -89.9762958696 energy(sigma->0) = -89.96595653
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.240 2.963 0.006 4.208
2 1.231 2.974 0.004 4.210
3 1.234 2.981 0.005 4.219
4 1.243 2.969 0.009 4.221
5 0.672 0.955 0.303 1.931
6 0.668 0.947 0.303 1.918
7 0.674 0.966 0.305 1.945
8 0.680 0.962 0.210 1.852
9 0.153 0.001 0.000 0.154
10 0.151 0.001 0.000 0.152
11 0.151 0.001 0.000 0.152
12 0.150 0.001 0.000 0.151
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.153 0.001 0.000 0.154
16 0.155 0.001 0.000 0.156
17 0.151 0.001 0.000 0.151
18 0.151 0.006 0.000 0.158
--------------------------------------------------
tot 9.16 15.73 1.15 26.04
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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): 162.517
User time (sec): 161.581
System time (sec): 0.936
Elapsed time (sec): 162.626
Maximum memory used (kb): 888624.
Average memory used (kb): N/A
Minor page faults: 173047
Major page faults: 0
Voluntary context switches: 3865