./iterations/neb0_image01_iter133_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 02:41:08
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 0.467 0.246 0.475- 6 1.64 5 1.64
2 0.554 0.476 0.362- 6 1.64 8 1.64
3 0.330 0.379 0.663- 5 1.64 7 1.65
4 0.268 0.644 0.624- 18 0.97 7 1.65
5 0.328 0.250 0.562- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.599 0.333 0.429- 11 1.49 12 1.49 2 1.64 1 1.64
7 0.261 0.514 0.727- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.533 0.639 0.370- 16 1.49 15 1.49 17 1.50 2 1.64
9 0.322 0.126 0.643- 5 1.49
10 0.213 0.260 0.468- 5 1.49
11 0.670 0.254 0.326- 6 1.49
12 0.683 0.360 0.549- 6 1.49
13 0.116 0.492 0.749- 7 1.49
14 0.335 0.542 0.853- 7 1.49
15 0.392 0.673 0.336- 8 1.49
16 0.626 0.705 0.274- 8 1.49
17 0.563 0.689 0.508- 8 1.50
18 0.352 0.691 0.613- 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)
0.467035330 0.246125960 0.474686320
0.554112790 0.475979220 0.361984130
0.329562360 0.379090470 0.662989920
0.267859450 0.643838440 0.624338710
0.327827260 0.250044600 0.561909910
0.598592050 0.333050150 0.429175280
0.260941860 0.514298020 0.726997310
0.533179320 0.638815870 0.369715790
0.321643560 0.125752770 0.643226050
0.212503270 0.259781010 0.468187790
0.669833160 0.253547940 0.325886930
0.683359510 0.360101690 0.548825770
0.115711420 0.491739400 0.748731070
0.335217080 0.542072960 0.853005910
0.392143190 0.672926670 0.335710240
0.625961070 0.705220450 0.274126770
0.562962530 0.688642340 0.508198840
0.351640870 0.691490020 0.613361220
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)
0.46703533 0.24612596 0.47468632
0.55411279 0.47597922 0.36198413
0.32956236 0.37909047 0.66298992
0.26785945 0.64383844 0.62433871
0.32782726 0.25004460 0.56190991
0.59859205 0.33305015 0.42917528
0.26094186 0.51429802 0.72699731
0.53317932 0.63881587 0.36971579
0.32164356 0.12575277 0.64322605
0.21250327 0.25978101 0.46818779
0.66983316 0.25354794 0.32588693
0.68335951 0.36010169 0.54882577
0.11571142 0.49173940 0.74873107
0.33521708 0.54207296 0.85300591
0.39214319 0.67292667 0.33571024
0.62596107 0.70522045 0.27412677
0.56296253 0.68864234 0.50819884
0.35164087 0.69149002 0.61336122
position of ions in cartesian coordinates (Angst):
4.67035330 2.46125960 4.74686320
5.54112790 4.75979220 3.61984130
3.29562360 3.79090470 6.62989920
2.67859450 6.43838440 6.24338710
3.27827260 2.50044600 5.61909910
5.98592050 3.33050150 4.29175280
2.60941860 5.14298020 7.26997310
5.33179320 6.38815870 3.69715790
3.21643560 1.25752770 6.43226050
2.12503270 2.59781010 4.68187790
6.69833160 2.53547940 3.25886930
6.83359510 3.60101690 5.48825770
1.15711420 4.91739400 7.48731070
3.35217080 5.42072960 8.53005910
3.92143190 6.72926670 3.35710240
6.25961070 7.05220450 2.74126770
5.62962530 6.88642340 5.08198840
3.51640870 6.91490020 6.13361220
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1340
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3661765E+03 (-0.1429834E+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 = 859.63883519
-Hartree energ DENC = -2654.12946267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86345009
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00381390
eigenvalues EBANDS = -271.91729643
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.17653026 eV
energy without entropy = 366.18034417 energy(sigma->0) = 366.17780157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3628481E+03 (-0.3496824E+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 = 859.63883519
-Hartree energ DENC = -2654.12946267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86345009
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00308444
eigenvalues EBANDS = -634.77227509
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.32844995 eV
energy without entropy = 3.32536551 energy(sigma->0) = 3.32742180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.9903165E+02 (-0.9868866E+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 = 859.63883519
-Hartree energ DENC = -2654.12946267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86345009
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02088638
eigenvalues EBANDS = -733.82172517
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.70319819 eV
energy without entropy = -95.72408457 energy(sigma->0) = -95.71016031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4512623E+01 (-0.4502549E+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 = 859.63883519
-Hartree energ DENC = -2654.12946267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86345009
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02787897
eigenvalues EBANDS = -738.34134045
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21582088 eV
energy without entropy = -100.24369985 energy(sigma->0) = -100.22511387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.8994701E-01 (-0.8989954E-01)
number of electron 49.9999913 magnetization
augmentation part 2.6732422 magnetization
Broyden mixing:
rms(total) = 0.22222E+01 rms(broyden)= 0.22212E+01
rms(prec ) = 0.27322E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.63883519
-Hartree energ DENC = -2654.12946267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86345009
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02741757
eigenvalues EBANDS = -738.43082605
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30576788 eV
energy without entropy = -100.33318545 energy(sigma->0) = -100.31490707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8623853E+01 (-0.3113051E+01)
number of electron 49.9999927 magnetization
augmentation part 2.1092838 magnetization
Broyden mixing:
rms(total) = 0.11665E+01 rms(broyden)= 0.11661E+01
rms(prec ) = 0.12990E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1673
1.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.63883519
-Hartree energ DENC = -2757.09259005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.63003286
PAW double counting = 3105.08864704 -3043.50354599
entropy T*S EENTRO = 0.01978268
eigenvalues EBANDS = -632.09822759
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68191466 eV
energy without entropy = -91.70169734 energy(sigma->0) = -91.68850889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8052046E+00 (-0.1827345E+00)
number of electron 49.9999928 magnetization
augmentation part 2.0230567 magnetization
Broyden mixing:
rms(total) = 0.48399E+00 rms(broyden)= 0.48392E+00
rms(prec ) = 0.58956E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2638
1.1397 1.3880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.63883519
-Hartree energ DENC = -2783.11790299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.71143674
PAW double counting = 4725.30901559 -4663.83349189
entropy T*S EENTRO = 0.01796196
eigenvalues EBANDS = -607.23771588
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87671009 eV
energy without entropy = -90.89467205 energy(sigma->0) = -90.88269741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3781694E+00 (-0.5556939E-01)
number of electron 49.9999928 magnetization
augmentation part 2.0461576 magnetization
Broyden mixing:
rms(total) = 0.16722E+00 rms(broyden)= 0.16721E+00
rms(prec ) = 0.22699E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4695
2.2067 1.1009 1.1009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.63883519
-Hartree energ DENC = -2798.06418597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.95270326
PAW double counting = 5442.92540552 -5381.45234972
entropy T*S EENTRO = 0.01717410
eigenvalues EBANDS = -593.15127424
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49854066 eV
energy without entropy = -90.51571476 energy(sigma->0) = -90.50426536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8350558E-01 (-0.1356582E-01)
number of electron 49.9999928 magnetization
augmentation part 2.0492780 magnetization
Broyden mixing:
rms(total) = 0.42489E-01 rms(broyden)= 0.42466E-01
rms(prec ) = 0.84003E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5240
2.3764 1.1073 1.1073 1.5051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.63883519
-Hartree energ DENC = -2814.00420987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.98254800
PAW double counting = 5751.48159369 -5690.06487612
entropy T*S EENTRO = 0.01678931
eigenvalues EBANDS = -578.10086646
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41503508 eV
energy without entropy = -90.43182439 energy(sigma->0) = -90.42063151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4995950E-02 (-0.4536864E-02)
number of electron 49.9999928 magnetization
augmentation part 2.0383864 magnetization
Broyden mixing:
rms(total) = 0.31477E-01 rms(broyden)= 0.31464E-01
rms(prec ) = 0.53273E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5482
2.2939 2.2939 0.9138 1.1196 1.1196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.63883519
-Hartree energ DENC = -2822.68971758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34873040
PAW double counting = 5786.78155297 -5725.37906608
entropy T*S EENTRO = 0.01646546
eigenvalues EBANDS = -569.76199067
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41003913 eV
energy without entropy = -90.42650458 energy(sigma->0) = -90.41552761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3946891E-02 (-0.6629600E-03)
number of electron 49.9999928 magnetization
augmentation part 2.0407180 magnetization
Broyden mixing:
rms(total) = 0.13595E-01 rms(broyden)= 0.13593E-01
rms(prec ) = 0.31681E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5518
2.6801 1.9378 1.0259 1.1896 1.2387 1.2387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.63883519
-Hartree energ DENC = -2823.65082240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29801319
PAW double counting = 5734.05495402 -5672.61972107
entropy T*S EENTRO = 0.01630773
eigenvalues EBANDS = -568.78670388
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41398602 eV
energy without entropy = -90.43029375 energy(sigma->0) = -90.41942193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3606923E-02 (-0.6920328E-03)
number of electron 49.9999928 magnetization
augmentation part 2.0452296 magnetization
Broyden mixing:
rms(total) = 0.12957E-01 rms(broyden)= 0.12946E-01
rms(prec ) = 0.22838E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5160
2.6571 2.5601 0.9510 1.1231 1.1231 1.0989 1.0989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.63883519
-Hartree energ DENC = -2826.01085712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36723648
PAW double counting = 5732.36410315 -5670.91577797
entropy T*S EENTRO = 0.01611764
eigenvalues EBANDS = -566.51240150
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41759294 eV
energy without entropy = -90.43371058 energy(sigma->0) = -90.42296549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.2576173E-02 (-0.1514789E-03)
number of electron 49.9999928 magnetization
augmentation part 2.0438098 magnetization
Broyden mixing:
rms(total) = 0.74069E-02 rms(broyden)= 0.74057E-02
rms(prec ) = 0.14404E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6523
3.3439 2.5402 2.0402 0.9284 1.0897 1.0897 1.0931 1.0931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.63883519
-Hartree energ DENC = -2826.89082745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35678216
PAW double counting = 5714.70367326 -5653.25376774
entropy T*S EENTRO = 0.01611914
eigenvalues EBANDS = -565.62613486
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42016911 eV
energy without entropy = -90.43628825 energy(sigma->0) = -90.42554216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.2970199E-02 (-0.1355364E-03)
number of electron 49.9999928 magnetization
augmentation part 2.0424551 magnetization
Broyden mixing:
rms(total) = 0.59048E-02 rms(broyden)= 0.59014E-02
rms(prec ) = 0.92437E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7170
4.3937 2.4829 2.3603 1.1430 1.1430 1.0668 0.8970 0.9830 0.9830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.63883519
-Hartree energ DENC = -2828.29797991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39044631
PAW double counting = 5724.06131975 -5662.61201220
entropy T*S EENTRO = 0.01604443
eigenvalues EBANDS = -564.25494408
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42313931 eV
energy without entropy = -90.43918374 energy(sigma->0) = -90.42848746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1973092E-02 (-0.3727161E-04)
number of electron 49.9999928 magnetization
augmentation part 2.0413694 magnetization
Broyden mixing:
rms(total) = 0.47072E-02 rms(broyden)= 0.47060E-02
rms(prec ) = 0.68511E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7681
5.1002 2.6441 2.3773 1.0756 1.0756 1.4077 1.0701 1.0701 0.9304 0.9304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.63883519
-Hartree energ DENC = -2828.82705023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40512206
PAW double counting = 5728.95277470 -5667.50645398
entropy T*S EENTRO = 0.01598605
eigenvalues EBANDS = -563.73947739
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42511241 eV
energy without entropy = -90.44109846 energy(sigma->0) = -90.43044109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1366688E-02 (-0.8079180E-04)
number of electron 49.9999928 magnetization
augmentation part 2.0433587 magnetization
Broyden mixing:
rms(total) = 0.35142E-02 rms(broyden)= 0.35095E-02
rms(prec ) = 0.48950E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8789
5.9855 3.0319 2.5957 1.8216 1.0215 1.0215 1.1415 1.1415 1.0923 0.9504
0.8647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.63883519
-Hartree energ DENC = -2828.75585827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39065406
PAW double counting = 5723.35221750 -5661.90129665
entropy T*S EENTRO = 0.01596823
eigenvalues EBANDS = -563.80215035
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42647909 eV
energy without entropy = -90.44244733 energy(sigma->0) = -90.43180184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) :-0.7700840E-03 (-0.1451080E-04)
number of electron 49.9999928 magnetization
augmentation part 2.0433759 magnetization
Broyden mixing:
rms(total) = 0.24346E-02 rms(broyden)= 0.24342E-02
rms(prec ) = 0.30803E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8671
6.4917 3.0657 2.4531 2.1711 1.0248 1.0248 1.1371 1.1371 1.0064 1.0064
0.8726 1.0142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.63883519
-Hartree energ DENC = -2828.81020388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38946855
PAW double counting = 5724.98578064 -5663.53509952
entropy T*S EENTRO = 0.01598419
eigenvalues EBANDS = -563.74716554
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42724918 eV
energy without entropy = -90.44323337 energy(sigma->0) = -90.43257724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2183738E-03 (-0.6822253E-05)
number of electron 49.9999928 magnetization
augmentation part 2.0432056 magnetization
Broyden mixing:
rms(total) = 0.11686E-02 rms(broyden)= 0.11678E-02
rms(prec ) = 0.15494E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9406
6.8490 3.4233 2.5180 2.5180 1.6824 1.0437 1.0437 1.1569 1.1569 1.0353
1.0353 0.8828 0.8828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.63883519
-Hartree energ DENC = -2828.76604051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38661210
PAW double counting = 5724.97362688 -5663.52262014
entropy T*S EENTRO = 0.01597708
eigenvalues EBANDS = -563.78900935
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42746755 eV
energy without entropy = -90.44344463 energy(sigma->0) = -90.43279325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.1964976E-03 (-0.5170241E-05)
number of electron 49.9999928 magnetization
augmentation part 2.0426814 magnetization
Broyden mixing:
rms(total) = 0.67728E-03 rms(broyden)= 0.67630E-03
rms(prec ) = 0.87190E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9328
7.2651 4.0602 2.6547 2.2600 1.7057 1.0244 1.0244 1.1077 1.1077 1.0907
1.0907 0.9759 0.8459 0.8459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.63883519
-Hartree energ DENC = -2828.79910227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38900675
PAW double counting = 5727.33152788 -5665.88125969
entropy T*S EENTRO = 0.01596695
eigenvalues EBANDS = -563.75779005
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42766405 eV
energy without entropy = -90.44363099 energy(sigma->0) = -90.43298636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1861050E-04 (-0.4055882E-06)
number of electron 49.9999928 magnetization
augmentation part 2.0426772 magnetization
Broyden mixing:
rms(total) = 0.67593E-03 rms(broyden)= 0.67583E-03
rms(prec ) = 0.83303E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9252
7.4397 4.0872 2.6053 2.1043 2.1043 1.0725 1.0725 1.1824 1.1824 1.1815
1.1815 0.9921 0.9023 0.9023 0.8674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.63883519
-Hartree energ DENC = -2828.79775088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38893482
PAW double counting = 5727.21475794 -5665.76453153
entropy T*S EENTRO = 0.01597235
eigenvalues EBANDS = -563.75905175
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42768266 eV
energy without entropy = -90.44365501 energy(sigma->0) = -90.43300678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 398
total energy-change (2. order) :-0.3902708E-04 (-0.6831034E-06)
number of electron 49.9999928 magnetization
augmentation part 2.0427257 magnetization
Broyden mixing:
rms(total) = 0.50499E-03 rms(broyden)= 0.50488E-03
rms(prec ) = 0.64280E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9652
7.6580 4.5668 2.7420 2.7420 2.1557 1.4975 1.0331 1.0331 1.1064 1.1064
1.1129 1.1129 0.9219 0.9219 0.8923 0.8410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.63883519
-Hartree energ DENC = -2828.79269371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38898897
PAW double counting = 5726.27187544 -5664.82172962
entropy T*S EENTRO = 0.01597779
eigenvalues EBANDS = -563.76412694
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42772169 eV
energy without entropy = -90.44369948 energy(sigma->0) = -90.43304762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1369895E-04 (-0.4088482E-06)
number of electron 49.9999928 magnetization
augmentation part 2.0427846 magnetization
Broyden mixing:
rms(total) = 0.24541E-03 rms(broyden)= 0.24528E-03
rms(prec ) = 0.30753E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9261
7.7168 4.6709 2.7494 2.7494 2.1076 1.7097 1.0788 1.0788 1.0686 1.0686
1.1187 1.1187 0.9770 0.9770 0.8907 0.8907 0.7729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.63883519
-Hartree energ DENC = -2828.78082403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38835344
PAW double counting = 5725.76844598 -5664.31816419
entropy T*S EENTRO = 0.01597305
eigenvalues EBANDS = -563.77550603
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42773539 eV
energy without entropy = -90.44370844 energy(sigma->0) = -90.43305974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1878376E-05 (-0.3208465E-06)
number of electron 49.9999928 magnetization
augmentation part 2.0427846 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.63883519
-Hartree energ DENC = -2828.77677354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38805455
PAW double counting = 5725.81360657 -5664.36323593
entropy T*S EENTRO = 0.01596928
eigenvalues EBANDS = -563.77934458
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42773726 eV
energy without entropy = -90.44370654 energy(sigma->0) = -90.43306036
--------------------------------------------------------------------------------------------------------
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 -79.6671 2 -79.7303 3 -79.6784 4 -79.6132 5 -93.1166
6 -93.1152 7 -92.9840 8 -92.8634 9 -39.6578 10 -39.6502
11 -39.6583 12 -39.6336 13 -39.6265 14 -39.5998 15 -39.7623
16 -39.7923 17 -39.9008 18 -43.9226
E-fermi : -5.7974 XC(G=0): -2.6545 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2070 2.00000
2 -24.0086 2.00000
3 -23.6825 2.00000
4 -23.3450 2.00000
5 -14.0994 2.00000
6 -13.4467 2.00000
7 -12.6287 2.00000
8 -11.5986 2.00000
9 -10.5832 2.00000
10 -9.7618 2.00000
11 -9.4541 2.00000
12 -9.2912 2.00000
13 -9.0177 2.00000
14 -8.6099 2.00000
15 -8.4639 2.00000
16 -8.2141 2.00000
17 -7.9145 2.00000
18 -7.7275 2.00000
19 -7.1179 2.00000
20 -6.9280 2.00000
21 -6.7089 2.00000
22 -6.5622 2.00000
23 -6.3370 2.00091
24 -6.2099 2.01300
25 -5.9603 1.98743
26 -0.0004 0.00000
27 0.0312 0.00000
28 0.5460 0.00000
29 0.6404 0.00000
30 0.7216 0.00000
31 1.1195 0.00000
32 1.3737 0.00000
33 1.5006 0.00000
34 1.6336 0.00000
35 1.6715 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2075 2.00000
2 -24.0091 2.00000
3 -23.6830 2.00000
4 -23.3455 2.00000
5 -14.0997 2.00000
6 -13.4470 2.00000
7 -12.6293 2.00000
8 -11.5990 2.00000
9 -10.5828 2.00000
10 -9.7616 2.00000
11 -9.4564 2.00000
12 -9.2918 2.00000
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14 -8.6104 2.00000
15 -8.4638 2.00000
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17 -7.9157 2.00000
18 -7.7281 2.00000
19 -7.1204 2.00000
20 -6.9297 2.00000
21 -6.7096 2.00000
22 -6.5631 2.00000
23 -6.3393 2.00086
24 -6.2051 2.01409
25 -5.9648 1.99778
26 0.0207 0.00000
27 0.1485 0.00000
28 0.5703 0.00000
29 0.6662 0.00000
30 0.7646 0.00000
31 0.9307 0.00000
32 1.2670 0.00000
33 1.4344 0.00000
34 1.6401 0.00000
35 1.6915 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2075 2.00000
2 -24.0091 2.00000
3 -23.6829 2.00000
4 -23.3455 2.00000
5 -14.0993 2.00000
6 -13.4468 2.00000
7 -12.6305 2.00000
8 -11.5993 2.00000
9 -10.5809 2.00000
10 -9.7623 2.00000
11 -9.4545 2.00000
12 -9.2930 2.00000
13 -9.0173 2.00000
14 -8.6090 2.00000
15 -8.4679 2.00000
16 -8.2160 2.00000
17 -7.9181 2.00000
18 -7.7275 2.00000
19 -7.1169 2.00000
20 -6.9297 2.00000
21 -6.7113 2.00000
22 -6.5629 2.00000
23 -6.3338 2.00099
24 -6.2107 2.01283
25 -5.9550 1.97382
26 0.0236 0.00000
27 0.0390 0.00000
28 0.5002 0.00000
29 0.6634 0.00000
30 0.9445 0.00000
31 0.9785 0.00000
32 1.1077 0.00000
33 1.4560 0.00000
34 1.5595 0.00000
35 1.7111 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2076 2.00000
2 -24.0091 2.00000
3 -23.6829 2.00000
4 -23.3454 2.00000
5 -14.0998 2.00000
6 -13.4467 2.00000
7 -12.6292 2.00000
8 -11.5994 2.00000
9 -10.5830 2.00000
10 -9.7624 2.00000
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12 -9.2921 2.00000
13 -9.0167 2.00000
14 -8.6091 2.00000
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18 -7.7282 2.00000
19 -7.1194 2.00000
20 -6.9267 2.00000
21 -6.7096 2.00000
22 -6.5625 2.00000
23 -6.3393 2.00086
24 -6.2112 2.01272
25 -5.9614 1.98990
26 0.0193 0.00000
27 0.1600 0.00000
28 0.4688 0.00000
29 0.6903 0.00000
30 0.7716 0.00000
31 1.0067 0.00000
32 1.2083 0.00000
33 1.4145 0.00000
34 1.5797 0.00000
35 1.6954 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2075 2.00000
2 -24.0091 2.00000
3 -23.6830 2.00000
4 -23.3453 2.00000
5 -14.0993 2.00000
6 -13.4467 2.00000
7 -12.6306 2.00000
8 -11.5990 2.00000
9 -10.5802 2.00000
10 -9.7617 2.00000
11 -9.4564 2.00000
12 -9.2931 2.00000
13 -9.0167 2.00000
14 -8.6089 2.00000
15 -8.4674 2.00000
16 -8.2152 2.00000
17 -7.9186 2.00000
18 -7.7274 2.00000
19 -7.1189 2.00000
20 -6.9305 2.00000
21 -6.7110 2.00000
22 -6.5632 2.00000
23 -6.3354 2.00095
24 -6.2050 2.01411
25 -5.9587 1.98344
26 0.0343 0.00000
27 0.1259 0.00000
28 0.5869 0.00000
29 0.7109 0.00000
30 0.8426 0.00000
31 1.0230 0.00000
32 1.1989 0.00000
33 1.2828 0.00000
34 1.5148 0.00000
35 1.5505 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2075 2.00000
2 -24.0090 2.00000
3 -23.6829 2.00000
4 -23.3455 2.00000
5 -14.0994 2.00000
6 -13.4464 2.00000
7 -12.6307 2.00000
8 -11.5994 2.00000
9 -10.5804 2.00000
10 -9.7625 2.00000
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12 -9.2936 2.00000
13 -9.0160 2.00000
14 -8.6077 2.00000
15 -8.4680 2.00000
16 -8.2168 2.00000
17 -7.9185 2.00000
18 -7.7277 2.00000
19 -7.1176 2.00000
20 -6.9276 2.00000
21 -6.7112 2.00000
22 -6.5625 2.00000
23 -6.3353 2.00095
24 -6.2111 2.01273
25 -5.9548 1.97329
26 0.0667 0.00000
27 0.1108 0.00000
28 0.5046 0.00000
29 0.6975 0.00000
30 0.8229 0.00000
31 1.0225 0.00000
32 1.1360 0.00000
33 1.3203 0.00000
34 1.4775 0.00000
35 1.7409 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2074 2.00000
2 -24.0091 2.00000
3 -23.6828 2.00000
4 -23.3455 2.00000
5 -14.0998 2.00000
6 -13.4467 2.00000
7 -12.6294 2.00000
8 -11.5991 2.00000
9 -10.5823 2.00000
10 -9.7618 2.00000
11 -9.4573 2.00000
12 -9.2924 2.00000
13 -9.0162 2.00000
14 -8.6089 2.00000
15 -8.4640 2.00000
16 -8.2146 2.00000
17 -7.9162 2.00000
18 -7.7282 2.00000
19 -7.1213 2.00000
20 -6.9276 2.00000
21 -6.7092 2.00000
22 -6.5628 2.00000
23 -6.3409 2.00083
24 -6.2055 2.01399
25 -5.9648 1.99777
26 0.0317 0.00000
27 0.2482 0.00000
28 0.6069 0.00000
29 0.6715 0.00000
30 0.8209 0.00000
31 0.9769 0.00000
32 1.1966 0.00000
33 1.2767 0.00000
34 1.4223 0.00000
35 1.5662 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2071 2.00000
2 -24.0087 2.00000
3 -23.6825 2.00000
4 -23.3451 2.00000
5 -14.0992 2.00000
6 -13.4463 2.00000
7 -12.6305 2.00000
8 -11.5988 2.00000
9 -10.5795 2.00000
10 -9.7616 2.00000
11 -9.4570 2.00000
12 -9.2934 2.00000
13 -9.0150 2.00000
14 -8.6070 2.00000
15 -8.4671 2.00000
16 -8.2156 2.00000
17 -7.9187 2.00000
18 -7.7271 2.00000
19 -7.1190 2.00000
20 -6.9278 2.00000
21 -6.7103 2.00000
22 -6.5626 2.00000
23 -6.3363 2.00093
24 -6.2049 2.01413
25 -5.9580 1.98168
26 0.0754 0.00000
27 0.1866 0.00000
28 0.5804 0.00000
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30 0.9406 0.00000
31 1.0977 0.00000
32 1.1572 0.00000
33 1.2977 0.00000
34 1.4716 0.00000
35 1.5515 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
13.676 -16.757 -0.043 -0.020 0.004 0.054 0.025 -0.005
-16.757 20.561 0.055 0.025 -0.005 -0.069 -0.032 0.006
-0.043 0.055 -10.244 0.013 -0.037 12.653 -0.017 0.050
-0.020 0.025 0.013 -10.247 0.062 -0.017 12.658 -0.082
0.004 -0.005 -0.037 0.062 -10.342 0.050 -0.082 12.784
0.054 -0.069 12.653 -0.017 0.050 -15.548 0.023 -0.067
0.025 -0.032 -0.017 12.658 -0.082 0.023 -15.554 0.111
-0.005 0.006 0.050 -0.082 12.784 -0.067 0.111 -15.724
total augmentation occupancy for first ion, spin component: 1
3.013 0.574 0.151 0.068 -0.011 0.061 0.028 -0.005
0.574 0.140 0.140 0.065 -0.012 0.028 0.013 -0.002
0.151 0.140 2.269 -0.024 0.074 0.280 -0.017 0.051
0.068 0.065 -0.024 2.290 -0.123 -0.017 0.287 -0.085
-0.011 -0.012 0.074 -0.123 2.463 0.051 -0.085 0.414
0.061 0.028 0.280 -0.017 0.051 0.039 -0.005 0.014
0.028 0.013 -0.017 0.287 -0.085 -0.005 0.042 -0.024
-0.005 -0.002 0.051 -0.085 0.414 0.014 -0.024 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 5.71273 947.89095 -93.96687 -58.20512 -41.89063 -591.17706
Hartree 734.01520 1378.69488 716.08389 -58.05972 -20.32113 -425.15624
E(xc) -204.12973 -203.51588 -204.44514 0.06139 -0.03751 -0.33250
Local -1314.70066 -2881.21810 -1218.27116 123.65544 59.10839 1002.65347
n-local 17.06195 16.41410 15.94514 0.45942 -0.59787 -0.21344
augment 6.92966 6.57794 8.27057 -0.57316 0.25294 0.54346
Kinetic 744.56215 724.59452 765.84295 -7.23075 3.50710 13.53148
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0156505 -3.0285390 -3.0075560 0.1074994 0.0212822 -0.1508239
in kB -4.8316069 -4.8522565 -4.8186380 0.1722332 0.0340978 -0.2416466
external PRESSURE = -4.8341671 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
-----------------------------------------------------------------------------------------------
-.307E+02 0.179E+03 0.592E+02 0.322E+02 -.197E+03 -.674E+02 -.152E+01 0.177E+02 0.816E+01 -.243E-03 -.197E-03 0.371E-03
-.578E+02 -.407E+02 0.137E+03 0.533E+02 0.360E+02 -.152E+03 0.448E+01 0.461E+01 0.151E+02 0.303E-03 0.196E-03 -.153E-03
0.133E+02 0.487E+02 -.125E+03 0.350E+00 -.495E+02 0.133E+03 -.136E+02 0.798E+00 -.793E+01 -.443E-03 -.316E-03 0.532E-04
0.109E+03 -.159E+03 0.212E+02 -.143E+03 0.165E+03 -.367E+02 0.339E+02 -.581E+01 0.155E+02 -.762E-03 0.627E-03 0.209E-03
0.114E+03 0.133E+03 -.283E+00 -.117E+03 -.135E+03 0.928E-01 0.282E+01 0.213E+01 0.168E+00 -.519E-03 -.400E-03 0.282E-03
-.161E+03 0.643E+02 0.179E+02 0.164E+03 -.653E+02 -.171E+02 -.351E+01 0.103E+01 -.731E+00 0.691E-03 -.744E-03 0.375E-03
0.801E+02 -.259E+02 -.146E+03 -.816E+02 0.272E+02 0.149E+03 0.151E+01 -.126E+01 -.292E+01 -.293E-03 0.728E-03 -.583E-04
-.196E+02 -.144E+03 0.422E+02 0.190E+02 0.148E+03 -.424E+02 0.529E+00 -.326E+01 0.142E+00 -.160E-03 0.124E-02 0.113E-04
0.110E+02 0.431E+02 -.248E+02 -.111E+02 -.458E+02 0.265E+02 0.132E+00 0.266E+01 -.175E+01 -.624E-04 -.593E-04 0.308E-04
0.441E+02 0.127E+02 0.283E+02 -.465E+02 -.125E+02 -.303E+02 0.244E+01 -.202E+00 0.200E+01 -.260E-04 -.446E-04 0.865E-04
-.331E+02 0.281E+02 0.323E+02 0.346E+02 -.298E+02 -.345E+02 -.153E+01 0.172E+01 0.224E+01 0.614E-04 -.852E-04 -.293E-04
-.418E+02 0.701E+00 -.315E+02 0.436E+02 -.140E+00 0.340E+02 -.178E+01 -.560E+00 -.253E+01 0.726E-04 -.249E-04 0.692E-04
0.479E+02 0.286E+01 -.201E+02 -.510E+02 -.333E+01 0.206E+02 0.313E+01 0.463E+00 -.469E+00 -.288E-05 0.374E-04 0.179E-04
-.121E+02 -.116E+02 -.465E+02 0.137E+02 0.122E+02 0.492E+02 -.157E+01 -.579E+00 -.268E+01 -.299E-04 0.563E-04 0.315E-04
0.298E+02 -.233E+02 0.229E+02 -.328E+02 0.240E+02 -.237E+02 0.298E+01 -.710E+00 0.714E+00 0.202E-04 0.864E-04 0.424E-05
-.253E+02 -.269E+02 0.277E+02 0.273E+02 0.283E+02 -.297E+02 -.195E+01 -.140E+01 0.202E+01 -.266E-04 0.791E-04 -.190E-04
-.203E+02 -.288E+02 -.246E+02 0.209E+02 0.298E+02 0.273E+02 -.670E+00 -.100E+01 -.273E+01 -.329E-04 0.871E-04 0.178E-04
-.670E+02 -.647E+02 0.469E+01 0.741E+02 0.689E+02 -.578E+01 -.705E+01 -.425E+01 0.110E+01 -.433E-03 -.130E-03 0.897E-04
-----------------------------------------------------------------------------------------------
-.187E+02 -.120E+02 -.255E+02 0.284E-13 -.853E-13 -.187E-13 0.187E+02 0.120E+02 0.255E+02 -.189E-02 0.113E-02 0.139E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67035 2.46126 4.74686 -0.049292 -0.013673 0.003915
5.54113 4.75979 3.61984 0.009296 -0.036122 -0.021351
3.29562 3.79090 6.62990 -0.016272 0.038354 0.039046
2.67859 6.43838 6.24339 -0.071972 -0.069608 0.043515
3.27827 2.50045 5.61910 0.032774 -0.009670 -0.021040
5.98592 3.33050 4.29175 0.002076 0.024410 -0.009994
2.60942 5.14298 7.26997 0.004943 0.066289 -0.026711
5.33179 6.38816 3.69716 -0.008281 0.022065 -0.011886
3.21644 1.25753 6.43226 0.005006 -0.014186 -0.003547
2.12503 2.59781 4.68188 -0.005539 0.002231 -0.006791
6.69833 2.53548 3.25887 -0.004108 0.013165 0.020646
6.83360 3.60102 5.48826 0.012499 -0.000704 -0.010075
1.15711 4.91739 7.48731 0.008155 -0.011157 0.000523
3.35217 5.42073 8.53006 -0.006873 0.003623 0.009335
3.92143 6.72927 3.35710 0.018749 -0.014460 -0.010356
6.25961 7.05220 2.74127 0.027960 0.015210 -0.009744
5.62963 6.88642 5.08199 -0.025025 -0.007982 -0.001747
3.51641 6.91490 6.13361 0.065904 -0.007786 0.016263
-----------------------------------------------------------------------------------
total drift: 0.002416 0.010767 -0.000967
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4277372636 eV
energy without entropy= -90.4437065415 energy(sigma->0) = -90.43306036
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.974 0.005 4.216
2 1.232 2.979 0.005 4.215
3 1.235 2.978 0.004 4.217
4 1.245 2.945 0.010 4.201
5 0.671 0.958 0.308 1.936
6 0.671 0.957 0.308 1.936
7 0.674 0.960 0.300 1.933
8 0.686 0.978 0.206 1.871
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 162.268
User time (sec): 161.356
System time (sec): 0.912
Elapsed time (sec): 162.953
Maximum memory used (kb): 893680.
Average memory used (kb): N/A
Minor page faults: 151482
Major page faults: 0
Voluntary context switches: 5330