iterations/neb0_image06_iter48_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 22:42:45
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.470 0.222 0.482- 6 1.64 5 1.64
2 0.538 0.468 0.405- 6 1.62 8 1.63
3 0.334 0.359 0.668- 5 1.63 7 1.65
4 0.366 0.594 0.556- 7 1.65 8 1.71
5 0.332 0.229 0.571- 9 1.47 10 1.48 3 1.63 1 1.64
6 0.594 0.321 0.442- 11 1.48 12 1.48 2 1.62 1 1.64
7 0.294 0.518 0.684- 14 1.49 13 1.51 3 1.65 4 1.65
8 0.499 0.620 0.451- 17 1.47 16 1.53 2 1.63 4 1.71
9 0.330 0.112 0.661- 5 1.47
10 0.214 0.234 0.480- 5 1.48
11 0.660 0.257 0.326- 6 1.48
12 0.691 0.334 0.553- 6 1.48
13 0.145 0.535 0.685- 7 1.51
14 0.347 0.570 0.814- 7 1.49
15 0.364 0.787 0.424-
16 0.507 0.683 0.313- 8 1.53
17 0.598 0.687 0.538- 8 1.47
18 0.330 0.742 0.477-
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)
0.469847190 0.222189850 0.482482270
0.537629930 0.468436650 0.404865410
0.333576290 0.359111390 0.667721590
0.365782580 0.593568890 0.555836070
0.331856230 0.228510020 0.570816740
0.594151920 0.320947250 0.441969480
0.294170770 0.518018870 0.684468230
0.498875660 0.619740670 0.451262520
0.329611680 0.112430900 0.661259070
0.214468630 0.234172140 0.480087330
0.659650650 0.257305650 0.325588540
0.691219630 0.333942730 0.553401660
0.144541500 0.534971500 0.685186110
0.346544410 0.569899370 0.814256100
0.363620760 0.786878960 0.424459920
0.507041510 0.683142990 0.312555940
0.597528830 0.687270760 0.537602270
0.329967970 0.741979360 0.477238740
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)
0.46984719 0.22218985 0.48248227
0.53762993 0.46843665 0.40486541
0.33357629 0.35911139 0.66772159
0.36578258 0.59356889 0.55583607
0.33185623 0.22851002 0.57081674
0.59415192 0.32094725 0.44196948
0.29417077 0.51801887 0.68446823
0.49887566 0.61974067 0.45126252
0.32961168 0.11243090 0.66125907
0.21446863 0.23417214 0.48008733
0.65965065 0.25730565 0.32558854
0.69121963 0.33394273 0.55340166
0.14454150 0.53497150 0.68518611
0.34654441 0.56989937 0.81425610
0.36362076 0.78687896 0.42445992
0.50704151 0.68314299 0.31255594
0.59752883 0.68727076 0.53760227
0.32996797 0.74197936 0.47723874
position of ions in cartesian coordinates (Angst):
4.69847190 2.22189850 4.82482270
5.37629930 4.68436650 4.04865410
3.33576290 3.59111390 6.67721590
3.65782580 5.93568890 5.55836070
3.31856230 2.28510020 5.70816740
5.94151920 3.20947250 4.41969480
2.94170770 5.18018870 6.84468230
4.98875660 6.19740670 4.51262520
3.29611680 1.12430900 6.61259070
2.14468630 2.34172140 4.80087330
6.59650650 2.57305650 3.25588540
6.91219630 3.33942730 5.53401660
1.44541500 5.34971500 6.85186110
3.46544410 5.69899370 8.14256100
3.63620760 7.86878960 4.24459920
5.07041510 6.83142990 3.12555940
5.97528830 6.87270760 5.37602270
3.29967970 7.41979360 4.77238740
--------------------------------------------------------------------------------------------------------
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 218261. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1511. 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 1337
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) : 0.3764138E+03 (-0.1431872E+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 = 1163.63109925
-Hartree energ DENC = -2952.16618631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.68777983
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00304121
eigenvalues EBANDS = -268.46064858
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.41382096 eV
energy without entropy = 376.41686218 energy(sigma->0) = 376.41483470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3716026E+03 (-0.3584055E+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 = 1163.63109925
-Hartree energ DENC = -2952.16618631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.68777983
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00196649
eigenvalues EBANDS = -640.06822977
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.81124748 eV
energy without entropy = 4.80928099 energy(sigma->0) = 4.81059198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1003597E+03 (-0.1000293E+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 = 1163.63109925
-Hartree energ DENC = -2952.16618631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.68777983
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01847639
eigenvalues EBANDS = -740.44448512
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.54849797 eV
energy without entropy = -95.56697436 energy(sigma->0) = -95.55465676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4526429E+01 (-0.4515392E+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 = 1163.63109925
-Hartree energ DENC = -2952.16618631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.68777983
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02091650
eigenvalues EBANDS = -744.97335450
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.07492724 eV
energy without entropy = -100.09584374 energy(sigma->0) = -100.08189940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9096877E-01 (-0.9093772E-01)
number of electron 49.9999940 magnetization
augmentation part 2.7058466 magnetization
Broyden mixing:
rms(total) = 0.22735E+01 rms(broyden)= 0.22726E+01
rms(prec ) = 0.27766E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1163.63109925
-Hartree energ DENC = -2952.16618631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.68777983
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02047092
eigenvalues EBANDS = -745.06387769
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.16589601 eV
energy without entropy = -100.18636693 energy(sigma->0) = -100.17271965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) : 0.8679513E+01 (-0.3062298E+01)
number of electron 49.9999948 magnetization
augmentation part 2.1403201 magnetization
Broyden mixing:
rms(total) = 0.11842E+01 rms(broyden)= 0.11838E+01
rms(prec ) = 0.13173E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1950
1.1950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1163.63109925
-Hartree energ DENC = -3055.07814084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.41548284
PAW double counting = 3156.94208714 -3095.33333602
entropy T*S EENTRO = 0.02708157
eigenvalues EBANDS = -638.72580841
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.48638327 eV
energy without entropy = -91.51346485 energy(sigma->0) = -91.49541046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8655932E+00 (-0.1721779E+00)
number of electron 49.9999950 magnetization
augmentation part 2.0509811 magnetization
Broyden mixing:
rms(total) = 0.48085E+00 rms(broyden)= 0.48077E+00
rms(prec ) = 0.58609E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2752
1.1098 1.4405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1163.63109925
-Hartree energ DENC = -3082.56279788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.57198689
PAW double counting = 4871.06481046 -4809.58735801
entropy T*S EENTRO = 0.03068567
eigenvalues EBANDS = -612.40436770
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.62079012 eV
energy without entropy = -90.65147579 energy(sigma->0) = -90.63101868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3832843E+00 (-0.5243153E-01)
number of electron 49.9999950 magnetization
augmentation part 2.0691788 magnetization
Broyden mixing:
rms(total) = 0.16724E+00 rms(broyden)= 0.16721E+00
rms(prec ) = 0.22950E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4607
2.1622 1.1099 1.1099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1163.63109925
-Hartree energ DENC = -3098.98117273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.84675606
PAW double counting = 5631.22610819 -5569.75634268
entropy T*S EENTRO = 0.03021410
eigenvalues EBANDS = -596.86931921
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23750581 eV
energy without entropy = -90.26771992 energy(sigma->0) = -90.24757718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9108230E-01 (-0.1290095E-01)
number of electron 49.9999950 magnetization
augmentation part 2.0716607 magnetization
Broyden mixing:
rms(total) = 0.45851E-01 rms(broyden)= 0.45824E-01
rms(prec ) = 0.90615E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4382
2.2955 1.0891 1.0891 1.2792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1163.63109925
-Hartree energ DENC = -3115.21756642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82352966
PAW double counting = 5926.10931548 -5864.68991168
entropy T*S EENTRO = 0.02854556
eigenvalues EBANDS = -581.46658657
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.14642351 eV
energy without entropy = -90.17496908 energy(sigma->0) = -90.15593870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.9495811E-02 (-0.2335912E-02)
number of electron 49.9999950 magnetization
augmentation part 2.0657289 magnetization
Broyden mixing:
rms(total) = 0.29553E-01 rms(broyden)= 0.29546E-01
rms(prec ) = 0.62246E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4930
2.1332 2.1332 0.9436 1.1275 1.1275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1163.63109925
-Hartree energ DENC = -3121.63753229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.08354520
PAW double counting = 5942.98346987 -5881.57330455
entropy T*S EENTRO = 0.02909167
eigenvalues EBANDS = -575.28844806
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13692770 eV
energy without entropy = -90.16601938 energy(sigma->0) = -90.14662493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1986235E-02 (-0.1617033E-02)
number of electron 49.9999950 magnetization
augmentation part 2.0679027 magnetization
Broyden mixing:
rms(total) = 0.21928E-01 rms(broyden)= 0.21895E-01
rms(prec ) = 0.43135E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4305
2.3849 2.1839 1.0420 1.0420 0.9653 0.9653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1163.63109925
-Hartree energ DENC = -3126.10109207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.16885273
PAW double counting = 5898.04232007 -5836.60575234
entropy T*S EENTRO = 0.02924929
eigenvalues EBANDS = -570.93874206
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13891394 eV
energy without entropy = -90.16816322 energy(sigma->0) = -90.14866370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.8991196E-03 (-0.3739176E-03)
number of electron 49.9999950 magnetization
augmentation part 2.0646970 magnetization
Broyden mixing:
rms(total) = 0.11978E-01 rms(broyden)= 0.11954E-01
rms(prec ) = 0.28709E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4951
2.6378 2.6378 1.1953 1.1953 0.9670 0.9162 0.9162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1163.63109925
-Hartree energ DENC = -3128.27721241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.23494123
PAW double counting = 5898.38056250 -5836.94514144
entropy T*S EENTRO = 0.02890896
eigenvalues EBANDS = -568.82812235
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13981306 eV
energy without entropy = -90.16872202 energy(sigma->0) = -90.14944938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 597
total energy-change (2. order) :-0.4009265E-02 (-0.3726730E-03)
number of electron 49.9999950 magnetization
augmentation part 2.0687442 magnetization
Broyden mixing:
rms(total) = 0.12568E-01 rms(broyden)= 0.12563E-01
rms(prec ) = 0.20639E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5467
3.0968 2.5448 1.8758 1.1085 1.1085 0.9116 0.8640 0.8640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1163.63109925
-Hartree energ DENC = -3129.89332781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.21938207
PAW double counting = 5861.54400546 -5800.08400273
entropy T*S EENTRO = 0.02888192
eigenvalues EBANDS = -567.22501168
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.14382232 eV
energy without entropy = -90.17270424 energy(sigma->0) = -90.15344963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.3128625E-02 (-0.1139509E-03)
number of electron 49.9999950 magnetization
augmentation part 2.0671862 magnetization
Broyden mixing:
rms(total) = 0.59961E-02 rms(broyden)= 0.59911E-02
rms(prec ) = 0.11023E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6853
4.4002 2.5305 2.1980 1.1576 1.1576 1.0063 0.8990 0.9092 0.9092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1163.63109925
-Hartree energ DENC = -3131.73104525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.27060571
PAW double counting = 5876.26709361 -5814.81033447
entropy T*S EENTRO = 0.02869401
eigenvalues EBANDS = -565.43821502
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.14695095 eV
energy without entropy = -90.17564496 energy(sigma->0) = -90.15651562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.3350859E-02 (-0.1013500E-03)
number of electron 49.9999950 magnetization
augmentation part 2.0650231 magnetization
Broyden mixing:
rms(total) = 0.48291E-02 rms(broyden)= 0.48262E-02
rms(prec ) = 0.73590E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8071
5.4188 2.6665 2.2479 1.8328 1.1346 1.1346 0.9290 0.9290 0.8889 0.8889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1163.63109925
-Hartree energ DENC = -3132.57624823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.28201086
PAW double counting = 5883.05257902 -5821.59964739
entropy T*S EENTRO = 0.02863766
eigenvalues EBANDS = -564.60388417
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15030181 eV
energy without entropy = -90.17893946 energy(sigma->0) = -90.15984769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2460052E-02 (-0.7462412E-04)
number of electron 49.9999950 magnetization
augmentation part 2.0667765 magnetization
Broyden mixing:
rms(total) = 0.30740E-02 rms(broyden)= 0.30691E-02
rms(prec ) = 0.44072E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8722
6.3162 2.9505 2.5605 1.8118 1.0996 1.0996 0.9074 0.9074 1.1031 0.9188
0.9188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1163.63109925
-Hartree energ DENC = -3132.40775441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.25804510
PAW double counting = 5879.60046438 -5818.14408116
entropy T*S EENTRO = 0.02865038
eigenvalues EBANDS = -564.75433660
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15276186 eV
energy without entropy = -90.18141224 energy(sigma->0) = -90.16231199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.7764417E-03 (-0.1033725E-04)
number of electron 49.9999950 magnetization
augmentation part 2.0664870 magnetization
Broyden mixing:
rms(total) = 0.19304E-02 rms(broyden)= 0.19302E-02
rms(prec ) = 0.26509E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8308
6.5293 2.9173 2.4502 1.9006 1.1379 1.1379 1.1486 1.1486 0.8747 0.8747
0.9247 0.9247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1163.63109925
-Hartree energ DENC = -3132.57620527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.26434491
PAW double counting = 5881.61844012 -5820.16325064
entropy T*S EENTRO = 0.02862887
eigenvalues EBANDS = -564.59174674
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15353830 eV
energy without entropy = -90.18216718 energy(sigma->0) = -90.16308126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 652
total energy-change (2. order) :-0.4235662E-03 (-0.9884972E-05)
number of electron 49.9999950 magnetization
augmentation part 2.0663947 magnetization
Broyden mixing:
rms(total) = 0.78281E-03 rms(broyden)= 0.78046E-03
rms(prec ) = 0.12086E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9158
7.1025 3.5680 2.6471 1.9497 1.2764 1.2764 1.1819 1.1819 0.8779 0.8779
1.1694 0.9439 0.8526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1163.63109925
-Hartree energ DENC = -3132.50710721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.26039051
PAW double counting = 5880.27087171 -5818.81510013
entropy T*S EENTRO = 0.02862274
eigenvalues EBANDS = -564.65788995
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15396187 eV
energy without entropy = -90.18258461 energy(sigma->0) = -90.16350278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 493
total energy-change (2. order) :-0.2176138E-03 (-0.1687211E-05)
number of electron 49.9999950 magnetization
augmentation part 2.0664122 magnetization
Broyden mixing:
rms(total) = 0.74428E-03 rms(broyden)= 0.74401E-03
rms(prec ) = 0.10217E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9384
7.5154 3.7824 2.5165 2.5165 1.6382 1.1856 1.1856 1.1106 1.1106 0.8802
0.8802 0.9605 0.9605 0.8941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1163.63109925
-Hartree energ DENC = -3132.49920881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.26036255
PAW double counting = 5881.24819090 -5819.79289782
entropy T*S EENTRO = 0.02861614
eigenvalues EBANDS = -564.66549289
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15417948 eV
energy without entropy = -90.18279562 energy(sigma->0) = -90.16371819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.9057503E-04 (-0.1101373E-05)
number of electron 49.9999950 magnetization
augmentation part 2.0663769 magnetization
Broyden mixing:
rms(total) = 0.38016E-03 rms(broyden)= 0.37984E-03
rms(prec ) = 0.50746E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9218
7.5273 3.9870 2.6785 2.5229 1.6686 1.1970 1.1970 1.1554 1.1554 1.2564
0.8843 0.8843 0.9157 0.8984 0.8984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1163.63109925
-Hartree energ DENC = -3132.48055655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.25954291
PAW double counting = 5880.67289938 -5819.21764814
entropy T*S EENTRO = 0.02861750
eigenvalues EBANDS = -564.68337560
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15427006 eV
energy without entropy = -90.18288756 energy(sigma->0) = -90.16380922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.3778858E-04 (-0.8010943E-06)
number of electron 49.9999950 magnetization
augmentation part 2.0662774 magnetization
Broyden mixing:
rms(total) = 0.26551E-03 rms(broyden)= 0.26515E-03
rms(prec ) = 0.34894E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9384
7.6803 4.5873 2.5956 2.5956 1.7346 1.7346 1.2313 1.2313 1.1296 1.1296
0.8842 0.8842 0.9368 0.9368 0.8612 0.8612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1163.63109925
-Hartree energ DENC = -3132.49407578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.26055623
PAW double counting = 5881.02590194 -5819.57088853
entropy T*S EENTRO = 0.02861851
eigenvalues EBANDS = -564.67067066
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15430784 eV
energy without entropy = -90.18292635 energy(sigma->0) = -90.16384735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1085613E-04 (-0.1984555E-06)
number of electron 49.9999950 magnetization
augmentation part 2.0662959 magnetization
Broyden mixing:
rms(total) = 0.19466E-03 rms(broyden)= 0.19464E-03
rms(prec ) = 0.25066E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9169
7.8187 4.8417 2.6906 2.6906 1.8567 1.5325 1.0411 1.0411 1.1523 1.1523
1.1344 1.1344 0.8820 0.8820 0.9320 0.9026 0.9026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1163.63109925
-Hartree energ DENC = -3132.48887023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.26018141
PAW double counting = 5880.86331501 -5819.40819679
entropy T*S EENTRO = 0.02861775
eigenvalues EBANDS = -564.67561630
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15431870 eV
energy without entropy = -90.18293645 energy(sigma->0) = -90.16385795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.6023426E-05 (-0.9623969E-07)
number of electron 49.9999950 magnetization
augmentation part 2.0662959 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1163.63109925
-Hartree energ DENC = -3132.48464612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.26000258
PAW double counting = 5880.75827398 -5819.30311901
entropy T*S EENTRO = 0.02861643
eigenvalues EBANDS = -564.67970305
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15432472 eV
energy without entropy = -90.18294116 energy(sigma->0) = -90.16386353
--------------------------------------------------------------------------------------------------------
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 -79.5871 2 -79.7454 3 -79.5358 4 -79.5394 5 -92.9186
6 -93.0219 7 -93.1871 8 -93.4612 9 -39.4772 10 -39.5718
11 -39.6581 12 -39.6788 13 -39.6725 14 -39.6870 15 -40.5543
16 -39.6203 17 -39.8659 18 -41.0708
E-fermi : -5.7012 XC(G=0): -2.5650 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3261 2.00000
2 -23.7873 2.00000
3 -23.6636 2.00000
4 -23.0965 2.00000
5 -14.3615 2.00000
6 -13.0725 2.00000
7 -13.0542 2.00000
8 -11.2439 2.00000
9 -10.6809 2.00000
10 -10.1238 2.00000
11 -9.5474 2.00000
12 -9.2534 2.00000
13 -9.1911 2.00000
14 -9.0080 2.00000
15 -8.4503 2.00000
16 -8.3472 2.00000
17 -7.9951 2.00000
18 -7.4647 2.00000
19 -7.3746 2.00000
20 -7.0420 2.00000
21 -6.8783 2.00000
22 -6.4544 2.00000
23 -6.1374 2.00853
24 -5.9253 2.06706
25 -5.8416 1.92102
26 -0.0069 0.00000
27 0.2467 0.00000
28 0.4621 0.00000
29 0.6728 0.00000
30 0.7676 0.00000
31 1.2872 0.00000
32 1.3976 0.00000
33 1.5429 0.00000
34 1.6345 0.00000
35 1.6930 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3265 2.00000
2 -23.7879 2.00000
3 -23.6641 2.00000
4 -23.0970 2.00000
5 -14.3617 2.00000
6 -13.0727 2.00000
7 -13.0547 2.00000
8 -11.2445 2.00000
9 -10.6810 2.00000
10 -10.1234 2.00000
11 -9.5483 2.00000
12 -9.2545 2.00000
13 -9.1914 2.00000
14 -9.0080 2.00000
15 -8.4508 2.00000
16 -8.3479 2.00000
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18 -7.4655 2.00000
19 -7.3755 2.00000
20 -7.0436 2.00000
21 -6.8796 2.00000
22 -6.4548 2.00000
23 -6.1358 2.00879
24 -5.9266 2.06756
25 -5.8457 1.93491
26 0.1528 0.00000
27 0.2717 0.00000
28 0.4685 0.00000
29 0.6366 0.00000
30 0.7142 0.00000
31 1.0213 0.00000
32 1.3715 0.00000
33 1.5007 0.00000
34 1.5880 0.00000
35 1.7291 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3264 2.00000
2 -23.7879 2.00000
3 -23.6643 2.00000
4 -23.0969 2.00000
5 -14.3606 2.00000
6 -13.0749 2.00000
7 -13.0561 2.00000
8 -11.2373 2.00000
9 -10.6777 2.00000
10 -10.1310 2.00000
11 -9.5550 2.00000
12 -9.2582 2.00000
13 -9.1933 2.00000
14 -9.0091 2.00000
15 -8.4511 2.00000
16 -8.3276 2.00000
17 -8.0048 2.00000
18 -7.4553 2.00000
19 -7.3715 2.00000
20 -7.0447 2.00000
21 -6.8759 2.00000
22 -6.4618 2.00000
23 -6.1362 2.00872
24 -5.9444 2.07089
25 -5.8373 1.90553
26 0.0839 0.00000
27 0.3647 0.00000
28 0.4000 0.00000
29 0.6137 0.00000
30 0.9749 0.00000
31 1.1808 0.00000
32 1.2947 0.00000
33 1.3594 0.00000
34 1.5721 0.00000
35 1.7112 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3264 2.00000
2 -23.7879 2.00000
3 -23.6642 2.00000
4 -23.0969 2.00000
5 -14.3618 2.00000
6 -13.0728 2.00000
7 -13.0545 2.00000
8 -11.2444 2.00000
9 -10.6812 2.00000
10 -10.1241 2.00000
11 -9.5477 2.00000
12 -9.2541 2.00000
13 -9.1922 2.00000
14 -9.0083 2.00000
15 -8.4497 2.00000
16 -8.3478 2.00000
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20 -7.0429 2.00000
21 -6.8771 2.00000
22 -6.4554 2.00000
23 -6.1397 2.00818
24 -5.9257 2.06724
25 -5.8436 1.92805
26 0.1729 0.00000
27 0.2248 0.00000
28 0.4553 0.00000
29 0.6097 0.00000
30 0.8215 0.00000
31 0.8888 0.00000
32 1.4246 0.00000
33 1.5651 0.00000
34 1.6888 0.00000
35 1.7372 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3265 2.00000
2 -23.7879 2.00000
3 -23.6641 2.00000
4 -23.0969 2.00000
5 -14.3606 2.00000
6 -13.0749 2.00000
7 -13.0562 2.00000
8 -11.2373 2.00000
9 -10.6770 2.00000
10 -10.1304 2.00000
11 -9.5556 2.00000
12 -9.2587 2.00000
13 -9.1933 2.00000
14 -9.0087 2.00000
15 -8.4510 2.00000
16 -8.3277 2.00000
17 -8.0047 2.00000
18 -7.4554 2.00000
19 -7.3715 2.00000
20 -7.0455 2.00000
21 -6.8765 2.00000
22 -6.4612 2.00000
23 -6.1339 2.00910
24 -5.9445 2.07090
25 -5.8408 1.91841
26 0.2614 0.00000
27 0.3362 0.00000
28 0.4870 0.00000
29 0.6664 0.00000
30 0.8297 0.00000
31 0.9349 0.00000
32 1.2805 0.00000
33 1.4320 0.00000
34 1.4668 0.00000
35 1.5939 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3263 2.00000
2 -23.7879 2.00000
3 -23.6643 2.00000
4 -23.0968 2.00000
5 -14.3606 2.00000
6 -13.0749 2.00000
7 -13.0560 2.00000
8 -11.2373 2.00000
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10 -10.1311 2.00000
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12 -9.2582 2.00000
13 -9.1942 2.00000
14 -9.0091 2.00000
15 -8.4499 2.00000
16 -8.3275 2.00000
17 -8.0057 2.00000
18 -7.4551 2.00000
19 -7.3716 2.00000
20 -7.0447 2.00000
21 -6.8740 2.00000
22 -6.4617 2.00000
23 -6.1377 2.00849
24 -5.9439 2.07088
25 -5.8385 1.91018
26 0.2296 0.00000
27 0.2725 0.00000
28 0.5315 0.00000
29 0.6209 0.00000
30 0.9238 0.00000
31 0.9912 0.00000
32 1.2108 0.00000
33 1.4019 0.00000
34 1.5247 0.00000
35 1.6658 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3265 2.00000
2 -23.7878 2.00000
3 -23.6641 2.00000
4 -23.0969 2.00000
5 -14.3618 2.00000
6 -13.0728 2.00000
7 -13.0546 2.00000
8 -11.2445 2.00000
9 -10.6806 2.00000
10 -10.1234 2.00000
11 -9.5483 2.00000
12 -9.2547 2.00000
13 -9.1922 2.00000
14 -9.0078 2.00000
15 -8.4495 2.00000
16 -8.3479 2.00000
17 -7.9966 2.00000
18 -7.4656 2.00000
19 -7.3756 2.00000
20 -7.0433 2.00000
21 -6.8778 2.00000
22 -6.4549 2.00000
23 -6.1372 2.00857
24 -5.9261 2.06736
25 -5.8470 1.93913
26 0.1642 0.00000
27 0.3450 0.00000
28 0.5251 0.00000
29 0.6435 0.00000
30 0.7963 0.00000
31 0.9779 0.00000
32 1.2732 0.00000
33 1.4072 0.00000
34 1.5594 0.00000
35 1.5917 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3260 2.00000
2 -23.7875 2.00000
3 -23.6639 2.00000
4 -23.0965 2.00000
5 -14.3605 2.00000
6 -13.0746 2.00000
7 -13.0560 2.00000
8 -11.2368 2.00000
9 -10.6766 2.00000
10 -10.1301 2.00000
11 -9.5551 2.00000
12 -9.2586 2.00000
13 -9.1939 2.00000
14 -9.0082 2.00000
15 -8.4495 2.00000
16 -8.3274 2.00000
17 -8.0051 2.00000
18 -7.4547 2.00000
19 -7.3710 2.00000
20 -7.0446 2.00000
21 -6.8743 2.00000
22 -6.4609 2.00000
23 -6.1350 2.00893
24 -5.9432 2.07085
25 -5.8415 1.92070
26 0.2526 0.00000
27 0.3890 0.00000
28 0.5567 0.00000
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31 1.0200 0.00000
32 1.2389 0.00000
33 1.2545 0.00000
34 1.4671 0.00000
35 1.5982 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
13.661 -16.737 -0.050 -0.023 0.006 0.062 0.029 -0.008
-16.737 20.536 0.063 0.029 -0.008 -0.080 -0.036 0.010
-0.050 0.063 -10.235 0.012 -0.040 12.640 -0.016 0.053
-0.023 0.029 0.012 -10.229 0.058 -0.016 12.632 -0.078
0.006 -0.008 -0.040 0.058 -10.320 0.053 -0.078 12.754
0.062 -0.080 12.640 -0.016 0.053 -15.528 0.021 -0.071
0.029 -0.036 -0.016 12.632 -0.078 0.021 -15.519 0.105
-0.008 0.010 0.053 -0.078 12.754 -0.071 0.105 -15.682
total augmentation occupancy for first ion, spin component: 1
3.015 0.575 0.175 0.078 -0.022 0.071 0.032 -0.009
0.575 0.142 0.161 0.073 -0.020 0.033 0.015 -0.004
0.175 0.161 2.287 -0.024 0.078 0.291 -0.016 0.054
0.078 0.073 -0.024 2.293 -0.121 -0.016 0.287 -0.081
-0.022 -0.020 0.078 -0.121 2.452 0.054 -0.081 0.407
0.071 0.033 0.291 -0.016 0.054 0.042 -0.005 0.015
0.032 0.015 -0.016 0.287 -0.081 -0.005 0.042 -0.023
-0.009 -0.004 0.054 -0.081 0.407 0.015 -0.023 0.075
------------------------ 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 21.29536 1310.02911 -167.69550 -67.78620 -42.51814 -739.64938
Hartree 754.85635 1736.29013 641.34154 -51.82573 -36.07563 -486.96671
E(xc) -204.87241 -204.13513 -205.10126 -0.15638 -0.21676 -0.64361
Local -1355.74099 -3603.20864 -1062.65822 118.68163 76.89103 1205.49407
n-local 13.47178 13.81096 15.89322 1.14851 1.93131 -0.28442
augment 7.76877 7.07816 7.78704 -0.12457 -0.21600 0.75340
Kinetic 752.49888 735.75871 758.72477 -1.83841 -0.29359 23.38252
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1892104 3.1563437 -4.1753730 -1.9011553 -0.4977852 2.0858687
in kB -5.1096805 5.0570223 -6.6896880 -3.0459879 -0.7975402 3.3419316
external PRESSURE = -2.2474487 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
-----------------------------------------------------------------------------------------------
-.413E+02 0.207E+03 0.724E+02 0.439E+02 -.227E+03 -.816E+02 -.258E+01 0.201E+02 0.923E+01 0.104E-04 -.128E-02 -.184E-03
-.101E+03 -.368E+02 0.172E+03 0.966E+02 0.370E+02 -.190E+03 0.442E+01 -.429E+00 0.174E+02 0.210E-03 -.338E-03 -.187E-03
0.630E+02 0.681E+02 -.189E+03 -.548E+02 -.728E+02 0.205E+03 -.847E+01 0.516E+01 -.155E+02 -.143E-03 -.506E-03 0.589E-03
0.864E+02 -.147E+03 -.160E+02 -.939E+02 0.156E+03 0.104E+02 0.779E+01 -.841E+01 0.559E+01 -.369E-03 0.176E-03 0.411E-03
0.124E+03 0.146E+03 -.815E+01 -.127E+03 -.148E+03 0.911E+01 0.223E+01 0.157E+01 -.880E+00 0.451E-03 -.292E-03 -.198E-03
-.179E+03 0.703E+02 0.424E+02 0.182E+03 -.711E+02 -.422E+02 -.282E+01 0.242E+00 -.239E+00 -.299E-03 -.106E-02 0.263E-03
0.114E+03 -.818E+02 -.147E+03 -.116E+03 0.820E+02 0.149E+03 0.152E+01 -.481E+00 -.290E+01 -.294E-03 -.259E-03 0.567E-03
-.715E+02 -.161E+03 0.597E+02 0.791E+02 0.161E+03 -.609E+02 -.811E+01 -.309E+00 0.145E+01 0.165E-03 0.448E-03 0.431E-04
0.111E+02 0.427E+02 -.300E+02 -.112E+02 -.456E+02 0.321E+02 0.336E-01 0.255E+01 -.205E+01 -.980E-05 -.531E-04 -.201E-04
0.469E+02 0.150E+02 0.269E+02 -.495E+02 -.149E+02 -.289E+02 0.252E+01 -.118E+00 0.194E+01 -.186E-04 -.522E-04 0.110E-04
-.334E+02 0.235E+02 0.389E+02 0.349E+02 -.249E+02 -.416E+02 -.143E+01 0.143E+01 0.253E+01 0.294E-04 -.111E-03 -.311E-04
-.474E+02 0.560E+01 -.284E+02 0.495E+02 -.534E+01 0.310E+02 -.209E+01 -.269E+00 -.237E+01 0.874E-04 -.635E-04 0.840E-04
0.506E+02 -.122E+02 -.136E+02 -.533E+02 0.126E+02 0.135E+02 0.306E+01 -.328E+00 -.730E-01 -.850E-04 -.154E-04 0.876E-04
-.437E+01 -.211E+02 -.493E+02 0.557E+01 0.222E+02 0.519E+02 -.108E+01 -.110E+01 -.276E+01 -.279E-04 0.251E-04 0.969E-04
0.532E+01 -.398E+02 0.282E+02 -.385E+01 0.433E+02 -.316E+02 -.185E+01 -.296E+01 0.330E+01 -.295E-05 0.177E-03 -.169E-04
-.910E+01 -.295E+02 0.447E+02 0.889E+01 0.306E+02 -.468E+02 -.295E+00 -.115E+01 0.272E+01 0.314E-04 0.137E-03 -.133E-03
-.406E+02 -.329E+02 -.196E+02 0.430E+02 0.345E+02 0.217E+02 -.216E+01 -.150E+01 -.190E+01 0.809E-04 0.110E-03 0.773E-04
0.319E+02 -.322E+02 0.308E+01 -.345E+02 0.305E+02 -.102E+00 0.242E+01 0.270E+01 -.339E+01 -.667E-04 0.165E-03 0.272E-04
-----------------------------------------------------------------------------------------------
0.690E+01 -.167E+02 -.121E+02 -.711E-14 -.924E-13 -.863E-13 -.690E+01 0.167E+02 0.121E+02 -.250E-03 -.279E-02 0.149E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69847 2.22190 4.82482 0.045084 -0.128912 -0.047106
5.37630 4.68437 4.04865 0.396000 -0.234646 -0.207627
3.33576 3.59111 6.67722 -0.238946 0.508779 0.647325
3.65783 5.93569 5.55836 0.341287 -0.272728 -0.070343
3.31856 2.28510 5.70817 -0.081165 -0.266739 0.076958
5.94152 3.20947 4.41969 0.154503 -0.513635 0.027362
2.94171 5.18019 6.84468 0.273736 -0.232551 -0.418892
4.98876 6.19741 4.51263 -0.505216 -0.214230 0.201063
3.29612 1.12431 6.61259 -0.045413 -0.320362 0.000310
2.14469 2.34172 4.80087 -0.042036 -0.030180 -0.097941
6.59651 2.57306 3.25589 0.042178 0.078678 -0.177494
6.91220 3.33943 5.53402 0.059001 -0.005516 0.190998
1.44542 5.34971 6.85186 0.299122 0.032979 -0.251948
3.46544 5.69899 8.14256 0.114006 -0.056932 -0.143586
3.63621 7.86879 4.24460 -0.380862 0.614472 -0.085085
5.07042 6.83143 3.12556 -0.508078 -0.073936 0.644208
5.97529 6.87271 5.37602 0.217003 0.086190 0.126751
3.29968 7.41979 4.77239 -0.140202 1.029269 -0.414952
-----------------------------------------------------------------------------------
total drift: -0.001434 -0.009094 -0.008197
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.1543247234 eV
energy without entropy= -90.1829411558 energy(sigma->0) = -90.16386353
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.974 0.006 4.218
2 1.237 2.989 0.005 4.232
3 1.235 2.985 0.005 4.225
4 1.235 2.963 0.004 4.203
5 0.676 0.974 0.318 1.967
6 0.674 0.975 0.319 1.969
7 0.668 0.942 0.298 1.908
8 0.667 0.917 0.290 1.873
9 0.155 0.001 0.000 0.156
10 0.153 0.001 0.000 0.154
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.153
13 0.150 0.001 0.000 0.151
14 0.151 0.001 0.000 0.152
15 0.161 0.001 0.000 0.162
16 0.147 0.001 0.000 0.148
17 0.153 0.001 0.000 0.154
18 0.150 0.002 0.000 0.152
--------------------------------------------------
tot 9.16 15.73 1.25 26.13
total amount of memory used by VASP MPI-rank0 218261. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1511. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.294
User time (sec): 159.405
System time (sec): 0.888
Elapsed time (sec): 160.471
Maximum memory used (kb): 891024.
Average memory used (kb): N/A
Minor page faults: 182959
Major page faults: 0
Voluntary context switches: 3893