./iterations/neb0_image01_iter186_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 05:10:03
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 0.465 0.255 0.477- 6 1.64 5 1.64
2 0.557 0.477 0.353- 6 1.64 8 1.65
3 0.325 0.376 0.673- 5 1.64 7 1.65
4 0.268 0.640 0.628- 18 0.97 7 1.65
5 0.327 0.251 0.567- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.598 0.336 0.427- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.256 0.513 0.733- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.538 0.640 0.362- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.327 0.124 0.644- 5 1.49
10 0.210 0.260 0.475- 5 1.49
11 0.667 0.250 0.327- 6 1.49
12 0.684 0.367 0.545- 6 1.49
13 0.110 0.494 0.751- 7 1.49
14 0.326 0.541 0.861- 7 1.49
15 0.400 0.677 0.318- 8 1.49
16 0.639 0.707 0.276- 8 1.49
17 0.557 0.685 0.504- 8 1.50
18 0.356 0.678 0.609- 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)
0.464745440 0.254720510 0.477070340
0.556626000 0.476706900 0.352583360
0.325100160 0.376467070 0.672903930
0.268234610 0.640413790 0.628113860
0.327262560 0.251151890 0.566727410
0.597803400 0.336105600 0.426956010
0.255982280 0.513142990 0.732952980
0.537706690 0.640061620 0.362346160
0.326938510 0.124226080 0.644171000
0.210372410 0.259519710 0.474526430
0.666772560 0.250186500 0.327354240
0.684175510 0.367082090 0.544688570
0.109601330 0.494139030 0.750992130
0.326428190 0.540800700 0.861304830
0.400488930 0.677443290 0.318400390
0.639075260 0.707293450 0.276278180
0.556900740 0.685213390 0.504382250
0.355871350 0.677843210 0.609305820
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)
0.46474544 0.25472051 0.47707034
0.55662600 0.47670690 0.35258336
0.32510016 0.37646707 0.67290393
0.26823461 0.64041379 0.62811386
0.32726256 0.25115189 0.56672741
0.59780340 0.33610560 0.42695601
0.25598228 0.51314299 0.73295298
0.53770669 0.64006162 0.36234616
0.32693851 0.12422608 0.64417100
0.21037241 0.25951971 0.47452643
0.66677256 0.25018650 0.32735424
0.68417551 0.36708209 0.54468857
0.10960133 0.49413903 0.75099213
0.32642819 0.54080070 0.86130483
0.40048893 0.67744329 0.31840039
0.63907526 0.70729345 0.27627818
0.55690074 0.68521339 0.50438225
0.35587135 0.67784321 0.60930582
position of ions in cartesian coordinates (Angst):
4.64745440 2.54720510 4.77070340
5.56626000 4.76706900 3.52583360
3.25100160 3.76467070 6.72903930
2.68234610 6.40413790 6.28113860
3.27262560 2.51151890 5.66727410
5.97803400 3.36105600 4.26956010
2.55982280 5.13142990 7.32952980
5.37706690 6.40061620 3.62346160
3.26938510 1.24226080 6.44171000
2.10372410 2.59519710 4.74526430
6.66772560 2.50186500 3.27354240
6.84175510 3.67082090 5.44688570
1.09601330 4.94139030 7.50992130
3.26428190 5.40800700 8.61304830
4.00488930 6.77443290 3.18400390
6.39075260 7.07293450 2.76278180
5.56900740 6.85213390 5.04382250
3.55871350 6.77843210 6.09305820
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1335
Maximum index for augmentation-charges 4058 (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) : 0.3654425E+03 (-0.1429695E+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 = 838.31013541
-Hartree energ DENC = -2633.18322610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83242871
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00096015
eigenvalues EBANDS = -272.24264370
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.44247245 eV
energy without entropy = 365.44151230 energy(sigma->0) = 365.44215240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 842
total energy-change (2. order) :-0.3622898E+03 (-0.3493205E+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 = 838.31013541
-Hartree energ DENC = -2633.18322610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83242871
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00279181
eigenvalues EBANDS = -634.53422701
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.15272081 eV
energy without entropy = 3.14992900 energy(sigma->0) = 3.15179020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9873810E+02 (-0.9838855E+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 = 838.31013541
-Hartree energ DENC = -2633.18322610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83242871
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02287938
eigenvalues EBANDS = -733.29241828
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.58538289 eV
energy without entropy = -95.60826227 energy(sigma->0) = -95.59300935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.4626749E+01 (-0.4615875E+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 = 838.31013541
-Hartree energ DENC = -2633.18322610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83242871
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03040988
eigenvalues EBANDS = -737.92669774
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21213185 eV
energy without entropy = -100.24254173 energy(sigma->0) = -100.22226848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9336207E-01 (-0.9331105E-01)
number of electron 49.9999926 magnetization
augmentation part 2.6724429 magnetization
Broyden mixing:
rms(total) = 0.22195E+01 rms(broyden)= 0.22185E+01
rms(prec ) = 0.27296E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.31013541
-Hartree energ DENC = -2633.18322610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83242871
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02999599
eigenvalues EBANDS = -738.01964592
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30549393 eV
energy without entropy = -100.33548992 energy(sigma->0) = -100.31549259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8624966E+01 (-0.3101297E+01)
number of electron 49.9999937 magnetization
augmentation part 2.1086619 magnetization
Broyden mixing:
rms(total) = 0.11642E+01 rms(broyden)= 0.11639E+01
rms(prec ) = 0.12963E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1674
1.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.31013541
-Hartree energ DENC = -2736.07558287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.60092160
PAW double counting = 3102.00941251 -3040.42067079
entropy T*S EENTRO = 0.02551821
eigenvalues EBANDS = -631.76541296
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68052770 eV
energy without entropy = -91.70604591 energy(sigma->0) = -91.68903377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7981948E+00 (-0.1832533E+00)
number of electron 49.9999938 magnetization
augmentation part 2.0219734 magnetization
Broyden mixing:
rms(total) = 0.48383E+00 rms(broyden)= 0.48376E+00
rms(prec ) = 0.58870E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2641
1.1421 1.3861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.31013541
-Hartree energ DENC = -2762.08899265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.68381338
PAW double counting = 4717.55968503 -4656.07949403
entropy T*S EENTRO = 0.02409180
eigenvalues EBANDS = -606.92672303
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88233289 eV
energy without entropy = -90.90642470 energy(sigma->0) = -90.89036349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3743145E+00 (-0.5500462E-01)
number of electron 49.9999938 magnetization
augmentation part 2.0448974 magnetization
Broyden mixing:
rms(total) = 0.16713E+00 rms(broyden)= 0.16712E+00
rms(prec ) = 0.22621E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4681
2.2002 1.1020 1.1020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.31013541
-Hartree energ DENC = -2776.90936658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.92056278
PAW double counting = 5432.61233265 -5371.13267906
entropy T*S EENTRO = 0.02155453
eigenvalues EBANDS = -592.96570937
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.50801844 eV
energy without entropy = -90.52957297 energy(sigma->0) = -90.51520328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8223807E-01 (-0.1316245E-01)
number of electron 49.9999938 magnetization
augmentation part 2.0482708 magnetization
Broyden mixing:
rms(total) = 0.42291E-01 rms(broyden)= 0.42269E-01
rms(prec ) = 0.83205E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5299
2.3879 1.1099 1.1099 1.5117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.31013541
-Hartree energ DENC = -2792.62707985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.94076217
PAW double counting = 5736.03631326 -5674.61177197
entropy T*S EENTRO = 0.02035271
eigenvalues EBANDS = -578.12964329
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42578037 eV
energy without entropy = -90.44613308 energy(sigma->0) = -90.43256461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.4531095E-02 (-0.4717388E-02)
number of electron 49.9999938 magnetization
augmentation part 2.0372953 magnetization
Broyden mixing:
rms(total) = 0.32393E-01 rms(broyden)= 0.32379E-01
rms(prec ) = 0.54080E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5440
2.2594 2.2594 0.9319 1.1347 1.1347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.31013541
-Hartree energ DENC = -2801.18039529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30922669
PAW double counting = 5773.07314732 -5711.66403524
entropy T*S EENTRO = 0.01954708
eigenvalues EBANDS = -569.92402644
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42124928 eV
energy without entropy = -90.44079636 energy(sigma->0) = -90.42776497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4252351E-02 (-0.8497893E-03)
number of electron 49.9999938 magnetization
augmentation part 2.0413975 magnetization
Broyden mixing:
rms(total) = 0.11576E-01 rms(broyden)= 0.11572E-01
rms(prec ) = 0.30418E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5482
2.6574 1.9772 1.0034 1.2345 1.2083 1.2083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.31013541
-Hartree energ DENC = -2801.74238898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23321881
PAW double counting = 5713.87780565 -5652.43234890
entropy T*S EENTRO = 0.01933630
eigenvalues EBANDS = -569.32641111
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42550163 eV
energy without entropy = -90.44483793 energy(sigma->0) = -90.43194706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3167615E-02 (-0.6188173E-03)
number of electron 49.9999938 magnetization
augmentation part 2.0443685 magnetization
Broyden mixing:
rms(total) = 0.13027E-01 rms(broyden)= 0.13019E-01
rms(prec ) = 0.22987E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5111
2.6146 2.6146 0.9559 1.1350 1.1350 1.0615 1.0615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.31013541
-Hartree energ DENC = -2804.38372937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32196811
PAW double counting = 5719.67127988 -5658.21772504
entropy T*S EENTRO = 0.01896908
eigenvalues EBANDS = -566.78471851
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42866924 eV
energy without entropy = -90.44763833 energy(sigma->0) = -90.43499227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.2531775E-02 (-0.1597915E-03)
number of electron 49.9999938 magnetization
augmentation part 2.0423363 magnetization
Broyden mixing:
rms(total) = 0.76805E-02 rms(broyden)= 0.76787E-02
rms(prec ) = 0.14586E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6378
3.2528 2.5784 1.9401 0.9313 1.0908 1.0908 1.1092 1.1092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.31013541
-Hartree energ DENC = -2805.36531067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31990766
PAW double counting = 5704.75857749 -5643.30318395
entropy T*S EENTRO = 0.01882991
eigenvalues EBANDS = -565.80530807
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43120102 eV
energy without entropy = -90.45003093 energy(sigma->0) = -90.43747765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3298230E-02 (-0.1585040E-03)
number of electron 49.9999938 magnetization
augmentation part 2.0409565 magnetization
Broyden mixing:
rms(total) = 0.74391E-02 rms(broyden)= 0.74359E-02
rms(prec ) = 0.10593E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6999
4.3042 2.4232 2.4232 1.1580 1.1580 1.0419 0.8794 0.9558 0.9558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.31013541
-Hartree energ DENC = -2806.82760703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35666358
PAW double counting = 5714.00804028 -5652.55237175
entropy T*S EENTRO = 0.01859743
eigenvalues EBANDS = -564.38310836
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43449925 eV
energy without entropy = -90.45309668 energy(sigma->0) = -90.44069839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.1419976E-02 (-0.2729205E-04)
number of electron 49.9999938 magnetization
augmentation part 2.0402949 magnetization
Broyden mixing:
rms(total) = 0.56020E-02 rms(broyden)= 0.56013E-02
rms(prec ) = 0.79110E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7096
4.7667 2.5074 2.4811 1.0654 1.0654 1.1174 1.1174 1.0949 0.9401 0.9401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.31013541
-Hartree energ DENC = -2807.27791198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36879515
PAW double counting = 5715.97357393 -5654.51962902
entropy T*S EENTRO = 0.01850707
eigenvalues EBANDS = -563.94454099
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43591923 eV
energy without entropy = -90.45442630 energy(sigma->0) = -90.44208825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1381616E-02 (-0.1185031E-03)
number of electron 49.9999938 magnetization
augmentation part 2.0425985 magnetization
Broyden mixing:
rms(total) = 0.40790E-02 rms(broyden)= 0.40726E-02
rms(prec ) = 0.56676E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8169
5.7439 2.6974 2.6974 1.7135 1.0383 1.0383 1.1028 1.1028 0.9943 0.9943
0.8630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.31013541
-Hartree energ DENC = -2807.16075176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35235010
PAW double counting = 5709.69209701 -5648.23397329
entropy T*S EENTRO = 0.01855421
eigenvalues EBANDS = -564.05086372
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43730084 eV
energy without entropy = -90.45585505 energy(sigma->0) = -90.44348558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.8056712E-03 (-0.1569664E-04)
number of electron 49.9999938 magnetization
augmentation part 2.0424194 magnetization
Broyden mixing:
rms(total) = 0.34703E-02 rms(broyden)= 0.34701E-02
rms(prec ) = 0.43180E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8289
6.2708 2.9340 2.2773 2.2773 1.0152 1.0152 1.1065 1.1065 1.0465 1.0465
0.9738 0.8775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.31013541
-Hartree energ DENC = -2807.24992935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35233147
PAW double counting = 5710.78413068 -5649.32740842
entropy T*S EENTRO = 0.01855830
eigenvalues EBANDS = -563.96107581
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43810651 eV
energy without entropy = -90.45666482 energy(sigma->0) = -90.44429261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2851422E-03 (-0.5317462E-05)
number of electron 49.9999938 magnetization
augmentation part 2.0424474 magnetization
Broyden mixing:
rms(total) = 0.24013E-02 rms(broyden)= 0.24011E-02
rms(prec ) = 0.30537E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9518
7.0004 3.6220 2.5686 2.1481 1.7881 1.0717 1.0717 1.1256 1.1256 1.0335
1.0335 0.8923 0.8923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.31013541
-Hartree energ DENC = -2807.18407484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34685003
PAW double counting = 5710.60542578 -5649.14773501
entropy T*S EENTRO = 0.01851592
eigenvalues EBANDS = -564.02266013
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43839165 eV
energy without entropy = -90.45690758 energy(sigma->0) = -90.44456363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.2331971E-03 (-0.1359344E-04)
number of electron 49.9999938 magnetization
augmentation part 2.0415514 magnetization
Broyden mixing:
rms(total) = 0.95328E-03 rms(broyden)= 0.95040E-03
rms(prec ) = 0.11912E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9006
7.1377 3.9489 2.6048 2.1409 1.6612 1.0556 1.0556 1.0837 1.0837 1.1250
1.1250 0.9635 0.8606 0.7619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.31013541
-Hartree energ DENC = -2807.26736447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35234234
PAW double counting = 5715.58337375 -5654.12695175
entropy T*S EENTRO = 0.01847536
eigenvalues EBANDS = -563.94378670
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43862485 eV
energy without entropy = -90.45710021 energy(sigma->0) = -90.44478331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.2536665E-04 (-0.1864304E-05)
number of electron 49.9999938 magnetization
augmentation part 2.0416164 magnetization
Broyden mixing:
rms(total) = 0.10063E-02 rms(broyden)= 0.10061E-02
rms(prec ) = 0.12227E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8672
7.2754 3.9325 2.6351 2.0731 1.8345 1.0985 1.0985 1.1535 1.1535 1.1671
1.1671 0.9727 0.8578 0.7946 0.7946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.31013541
-Hartree energ DENC = -2807.25252477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35140974
PAW double counting = 5714.71915605 -5653.26252682
entropy T*S EENTRO = 0.01849011
eigenvalues EBANDS = -563.95794113
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43865022 eV
energy without entropy = -90.45714033 energy(sigma->0) = -90.44481359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 418
total energy-change (2. order) :-0.3802489E-04 (-0.7361978E-06)
number of electron 49.9999938 magnetization
augmentation part 2.0416608 magnetization
Broyden mixing:
rms(total) = 0.81171E-03 rms(broyden)= 0.81161E-03
rms(prec ) = 0.10232E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8860
7.4599 4.1717 2.5337 2.5337 2.0702 1.1021 1.1021 1.0647 1.0647 1.2878
1.1446 1.1446 0.8926 0.8926 0.9047 0.8068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.31013541
-Hartree energ DENC = -2807.25165995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35168188
PAW double counting = 5713.82549379 -5652.36901323
entropy T*S EENTRO = 0.01850882
eigenvalues EBANDS = -563.95898616
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43868824 eV
energy without entropy = -90.45719707 energy(sigma->0) = -90.44485785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 468
total energy-change (2. order) :-0.2123568E-04 (-0.5468409E-06)
number of electron 49.9999938 magnetization
augmentation part 2.0416708 magnetization
Broyden mixing:
rms(total) = 0.43218E-03 rms(broyden)= 0.43209E-03
rms(prec ) = 0.54664E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8980
7.6292 4.5413 2.7456 2.7456 2.1362 1.4821 1.1019 1.1019 1.1158 1.1158
1.1102 1.1102 0.9308 0.9308 0.8673 0.8673 0.7339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.31013541
-Hartree energ DENC = -2807.23704460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35097983
PAW double counting = 5713.05925897 -5651.60263814
entropy T*S EENTRO = 0.01850573
eigenvalues EBANDS = -563.97305787
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43870948 eV
energy without entropy = -90.45721521 energy(sigma->0) = -90.44487806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.5313327E-05 (-0.9211320E-06)
number of electron 49.9999938 magnetization
augmentation part 2.0416708 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.31013541
-Hartree energ DENC = -2807.22816549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35048226
PAW double counting = 5712.91716323 -5651.46032161
entropy T*S EENTRO = 0.01849525
eigenvalues EBANDS = -563.98165504
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43871479 eV
energy without entropy = -90.45721004 energy(sigma->0) = -90.44487987
--------------------------------------------------------------------------------------------------------
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 -79.7069 2 -79.7413 3 -79.6681 4 -79.5758 5 -93.1390
6 -93.1360 7 -92.9520 8 -92.9161 9 -39.6641 10 -39.6699
11 -39.6658 12 -39.6479 13 -39.5977 14 -39.5419 15 -39.8301
16 -39.8449 17 -39.9602 18 -43.8665
E-fermi : -5.8224 XC(G=0): -2.6591 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1979 2.00000
2 -24.0023 2.00000
3 -23.6741 2.00000
4 -23.3520 2.00000
5 -14.1251 2.00000
6 -13.4098 2.00000
7 -12.6507 2.00000
8 -11.6124 2.00000
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10 -9.7310 2.00000
11 -9.4687 2.00000
12 -9.2450 2.00000
13 -9.0443 2.00000
14 -8.5980 2.00000
15 -8.4608 2.00000
16 -8.2175 2.00000
17 -7.9452 2.00000
18 -7.7690 2.00000
19 -7.1359 2.00000
20 -6.9017 2.00000
21 -6.7499 2.00000
22 -6.5679 2.00000
23 -6.3210 2.00239
24 -6.2040 2.02129
25 -5.9808 1.97574
26 -0.0250 0.00000
27 0.0416 0.00000
28 0.5259 0.00000
29 0.6544 0.00000
30 0.7102 0.00000
31 1.0803 0.00000
32 1.3608 0.00000
33 1.4859 0.00000
34 1.6317 0.00000
35 1.6442 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1984 2.00000
2 -24.0029 2.00000
3 -23.6746 2.00000
4 -23.3525 2.00000
5 -14.1254 2.00000
6 -13.4101 2.00000
7 -12.6513 2.00000
8 -11.6128 2.00000
9 -10.6129 2.00000
10 -9.7307 2.00000
11 -9.4712 2.00000
12 -9.2454 2.00000
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15 -8.4608 2.00000
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18 -7.7697 2.00000
19 -7.1381 2.00000
20 -6.9036 2.00000
21 -6.7505 2.00000
22 -6.5689 2.00000
23 -6.3230 2.00229
24 -6.1986 2.02305
25 -5.9863 1.98959
26 0.0006 0.00000
27 0.1469 0.00000
28 0.5793 0.00000
29 0.6645 0.00000
30 0.7580 0.00000
31 0.9142 0.00000
32 1.2327 0.00000
33 1.4204 0.00000
34 1.6131 0.00000
35 1.6889 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1984 2.00000
2 -24.0029 2.00000
3 -23.6746 2.00000
4 -23.3525 2.00000
5 -14.1250 2.00000
6 -13.4099 2.00000
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8 -11.6131 2.00000
9 -10.6113 2.00000
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11 -9.4694 2.00000
12 -9.2458 2.00000
13 -9.0441 2.00000
14 -8.5968 2.00000
15 -8.4644 2.00000
16 -8.2194 2.00000
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18 -7.7692 2.00000
19 -7.1349 2.00000
20 -6.9038 2.00000
21 -6.7548 2.00000
22 -6.5672 2.00000
23 -6.3173 2.00260
24 -6.2041 2.02127
25 -5.9761 1.96309
26 -0.0071 0.00000
27 0.0753 0.00000
28 0.4899 0.00000
29 0.6525 0.00000
30 0.9501 0.00000
31 0.9658 0.00000
32 1.0678 0.00000
33 1.4009 0.00000
34 1.5562 0.00000
35 1.7012 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1984 2.00000
2 -24.0029 2.00000
3 -23.6746 2.00000
4 -23.3524 2.00000
5 -14.1255 2.00000
6 -13.4098 2.00000
7 -12.6513 2.00000
8 -11.6132 2.00000
9 -10.6131 2.00000
10 -9.7315 2.00000
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20 -6.9003 2.00000
21 -6.7511 2.00000
22 -6.5679 2.00000
23 -6.3227 2.00230
24 -6.2063 2.02056
25 -5.9814 1.97730
26 -0.0043 0.00000
27 0.1662 0.00000
28 0.4603 0.00000
29 0.6690 0.00000
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31 1.0043 0.00000
32 1.1584 0.00000
33 1.4015 0.00000
34 1.5757 0.00000
35 1.6665 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1984 2.00000
2 -24.0028 2.00000
3 -23.6746 2.00000
4 -23.3524 2.00000
5 -14.1250 2.00000
6 -13.4099 2.00000
7 -12.6523 2.00000
8 -11.6129 2.00000
9 -10.6106 2.00000
10 -9.7311 2.00000
11 -9.4715 2.00000
12 -9.2458 2.00000
13 -9.0434 2.00000
14 -8.5967 2.00000
15 -8.4641 2.00000
16 -8.2187 2.00000
17 -7.9497 2.00000
18 -7.7691 2.00000
19 -7.1368 2.00000
20 -6.9045 2.00000
21 -6.7543 2.00000
22 -6.5674 2.00000
23 -6.3186 2.00252
24 -6.1981 2.02323
25 -5.9807 1.97555
26 0.0207 0.00000
27 0.1388 0.00000
28 0.5802 0.00000
29 0.7069 0.00000
30 0.8434 0.00000
31 1.0173 0.00000
32 1.1972 0.00000
33 1.2547 0.00000
34 1.4591 0.00000
35 1.5273 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1984 2.00000
2 -24.0028 2.00000
3 -23.6746 2.00000
4 -23.3525 2.00000
5 -14.1252 2.00000
6 -13.4096 2.00000
7 -12.6525 2.00000
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15 -8.4646 2.00000
16 -8.2207 2.00000
17 -7.9499 2.00000
18 -7.7691 2.00000
19 -7.1356 2.00000
20 -6.9013 2.00000
21 -6.7550 2.00000
22 -6.5663 2.00000
23 -6.3185 2.00253
24 -6.2056 2.02078
25 -5.9757 1.96191
26 0.0274 0.00000
27 0.1471 0.00000
28 0.5169 0.00000
29 0.6747 0.00000
30 0.8197 0.00000
31 1.0032 0.00000
32 1.1062 0.00000
33 1.2754 0.00000
34 1.4451 0.00000
35 1.7511 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1982 2.00000
2 -24.0029 2.00000
3 -23.6745 2.00000
4 -23.3526 2.00000
5 -14.1255 2.00000
6 -13.4098 2.00000
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8 -11.6129 2.00000
9 -10.6125 2.00000
10 -9.7308 2.00000
11 -9.4718 2.00000
12 -9.2471 2.00000
13 -9.0420 2.00000
14 -8.5964 2.00000
15 -8.4611 2.00000
16 -8.2184 2.00000
17 -7.9470 2.00000
18 -7.7698 2.00000
19 -7.1390 2.00000
20 -6.9012 2.00000
21 -6.7506 2.00000
22 -6.5681 2.00000
23 -6.3241 2.00223
24 -6.2001 2.02255
25 -5.9858 1.98851
26 0.0116 0.00000
27 0.2470 0.00000
28 0.6093 0.00000
29 0.6562 0.00000
30 0.8067 0.00000
31 0.9799 0.00000
32 1.1813 0.00000
33 1.2586 0.00000
34 1.3898 0.00000
35 1.5589 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1980 2.00000
2 -24.0024 2.00000
3 -23.6741 2.00000
4 -23.3521 2.00000
5 -14.1250 2.00000
6 -13.4094 2.00000
7 -12.6522 2.00000
8 -11.6125 2.00000
9 -10.6099 2.00000
10 -9.7310 2.00000
11 -9.4718 2.00000
12 -9.2471 2.00000
13 -9.0409 2.00000
14 -8.5944 2.00000
15 -8.4639 2.00000
16 -8.2195 2.00000
17 -7.9500 2.00000
18 -7.7687 2.00000
19 -7.1369 2.00000
20 -6.9015 2.00000
21 -6.7543 2.00000
22 -6.5662 2.00000
23 -6.3192 2.00249
24 -6.1990 2.02292
25 -5.9798 1.97330
26 0.0514 0.00000
27 0.2071 0.00000
28 0.5735 0.00000
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30 0.9461 0.00000
31 1.0742 0.00000
32 1.1373 0.00000
33 1.2811 0.00000
34 1.4170 0.00000
35 1.5268 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
13.683 -16.766 -0.038 -0.019 0.002 0.048 0.024 -0.002
-16.766 20.574 0.048 0.024 -0.002 -0.061 -0.031 0.003
-0.038 0.048 -10.248 0.015 -0.039 12.659 -0.020 0.052
-0.019 0.024 0.015 -10.258 0.065 -0.020 12.672 -0.087
0.002 -0.002 -0.039 0.065 -10.349 0.052 -0.087 12.794
0.048 -0.061 12.659 -0.020 0.052 -15.556 0.028 -0.069
0.024 -0.031 -0.020 12.672 -0.087 0.028 -15.574 0.116
-0.002 0.003 0.052 -0.087 12.794 -0.069 0.116 -15.737
total augmentation occupancy for first ion, spin component: 1
3.019 0.578 0.131 0.065 -0.005 0.053 0.026 -0.002
0.578 0.140 0.122 0.061 -0.006 0.024 0.012 -0.001
0.131 0.122 2.265 -0.029 0.078 0.276 -0.020 0.053
0.065 0.061 -0.029 2.298 -0.131 -0.020 0.292 -0.089
-0.005 -0.006 0.078 -0.131 2.468 0.053 -0.089 0.414
0.053 0.024 0.276 -0.020 0.053 0.038 -0.006 0.015
0.026 0.012 -0.020 0.292 -0.089 -0.006 0.043 -0.025
-0.002 -0.001 0.053 -0.089 0.414 0.015 -0.025 0.078
------------------------ 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 -2.49867 874.12150 -33.31469 -51.46501 -63.84211 -602.59209
Hartree 722.57367 1326.56286 758.10932 -51.57450 -32.17980 -425.47811
E(xc) -204.06250 -203.54757 -204.35810 0.05199 -0.06490 -0.38129
Local -1293.32283 -2759.23695 -1318.72630 109.17996 91.53844 1011.50045
n-local 17.00681 16.29079 16.00758 0.34679 -0.69733 -0.24453
augment 6.83049 6.78885 8.14471 -0.46716 0.32475 0.69654
Kinetic 742.75950 728.35493 763.29113 -6.00683 4.87894 16.40053
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1804830 -3.1325547 -3.3132889 0.0652420 -0.0420035 -0.0985113
in kB -5.0956977 -5.0189081 -5.3084763 0.1045293 -0.0672970 -0.1578326
external PRESSURE = -5.1410274 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
-----------------------------------------------------------------------------------------------
-.275E+02 0.168E+03 0.561E+02 0.282E+02 -.183E+03 -.639E+02 -.812E+00 0.154E+02 0.781E+01 -.676E-04 0.783E-04 0.511E-03
-.549E+02 -.364E+02 0.141E+03 0.508E+02 0.313E+02 -.158E+03 0.418E+01 0.515E+01 0.169E+02 0.554E-03 0.330E-03 0.487E-03
0.125E+02 0.552E+02 -.129E+03 0.556E+00 -.571E+02 0.139E+03 -.130E+02 0.184E+01 -.963E+01 0.385E-04 -.249E-03 0.200E-03
0.104E+03 -.164E+03 0.214E+02 -.138E+03 0.174E+03 -.342E+02 0.343E+02 -.953E+01 0.129E+02 -.901E-03 0.751E-03 0.244E-03
0.109E+03 0.134E+03 0.774E+00 -.112E+03 -.136E+03 -.960E+00 0.282E+01 0.242E+01 0.219E+00 -.416E-03 -.219E-03 0.480E-03
-.157E+03 0.654E+02 0.156E+02 0.161E+03 -.665E+02 -.149E+02 -.355E+01 0.109E+01 -.715E+00 0.753E-03 -.103E-02 0.685E-03
0.834E+02 -.284E+02 -.144E+03 -.848E+02 0.298E+02 0.146E+03 0.143E+01 -.126E+01 -.260E+01 -.160E-03 0.828E-03 -.300E-03
-.192E+02 -.144E+03 0.397E+02 0.187E+02 0.147E+03 -.398E+02 0.525E+00 -.322E+01 0.619E-01 -.129E-03 0.164E-02 0.425E-04
0.897E+01 0.440E+02 -.236E+02 -.897E+01 -.467E+02 0.252E+02 0.719E-02 0.272E+01 -.167E+01 -.623E-04 -.944E-04 0.800E-04
0.440E+02 0.132E+02 0.277E+02 -.464E+02 -.130E+02 -.296E+02 0.246E+01 -.170E+00 0.196E+01 -.637E-04 -.319E-04 0.756E-04
-.323E+02 0.300E+02 0.310E+02 0.338E+02 -.318E+02 -.332E+02 -.149E+01 0.186E+01 0.216E+01 0.739E-04 -.107E-03 -.487E-04
-.416E+02 -.284E+00 -.309E+02 0.434E+02 0.918E+00 0.333E+02 -.182E+01 -.637E+00 -.247E+01 0.646E-04 -.123E-04 0.112E-03
0.481E+02 0.184E+01 -.188E+02 -.512E+02 -.224E+01 0.192E+02 0.314E+01 0.386E+00 -.389E+00 -.505E-04 0.595E-04 0.248E-04
-.107E+02 -.119E+02 -.461E+02 0.121E+02 0.124E+02 0.488E+02 -.148E+01 -.577E+00 -.272E+01 -.655E-05 0.821E-04 0.493E-04
0.293E+02 -.236E+02 0.231E+02 -.322E+02 0.243E+02 -.241E+02 0.291E+01 -.786E+00 0.932E+00 -.247E-05 0.888E-04 -.109E-04
-.272E+02 -.270E+02 0.251E+02 0.293E+02 0.284E+02 -.269E+02 -.213E+01 -.141E+01 0.182E+01 -.152E-05 0.896E-04 -.493E-04
-.180E+02 -.284E+02 -.249E+02 0.185E+02 0.293E+02 0.277E+02 -.468E+00 -.909E+00 -.279E+01 -.169E-04 0.882E-04 0.525E-04
-.705E+02 -.561E+02 0.120E+02 0.778E+02 0.595E+02 -.137E+02 -.734E+01 -.336E+01 0.176E+01 -.653E-03 -.154E-03 0.180E-03
-----------------------------------------------------------------------------------------------
-.196E+02 -.904E+01 -.235E+02 0.142E-13 -.568E-13 -.249E-13 0.196E+02 0.903E+01 0.235E+02 -.105E-02 0.213E-02 0.281E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64745 2.54721 4.77070 -0.069631 -0.026351 0.025547
5.56626 4.76707 3.52583 -0.003069 0.023208 -0.000147
3.25100 3.76467 6.72904 -0.000551 -0.119406 -0.056256
2.68235 6.40414 6.28114 -0.032644 -0.036192 0.015650
3.27263 2.51152 5.66727 0.024637 0.053109 0.032100
5.97803 3.36106 4.26956 0.042249 0.031205 -0.017839
2.55982 5.13143 7.32953 -0.019377 0.095251 -0.000334
5.37707 6.40062 3.62346 0.036032 -0.051354 0.012447
3.26939 1.24226 6.44171 0.002823 -0.002305 -0.010696
2.10372 2.59520 4.74526 0.013086 0.010476 0.015350
6.66773 2.50186 3.27354 -0.006023 0.020752 0.015113
6.84176 3.67082 5.44689 -0.015647 -0.003316 -0.019388
1.09601 4.94139 7.50992 0.031499 -0.011323 -0.013623
3.26428 5.40801 8.61305 -0.009194 0.004765 -0.017632
4.00489 6.77443 3.18400 -0.011803 -0.012092 -0.016233
6.39075 7.07293 2.76278 0.002975 0.004540 0.015493
5.56901 6.85213 5.04382 -0.022332 0.007938 -0.011436
3.55871 6.77843 6.09306 0.036972 0.011094 0.031885
-----------------------------------------------------------------------------------
total drift: -0.001852 -0.002374 0.019861
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4387147923 eV
energy without entropy= -90.4572100393 energy(sigma->0) = -90.44487987
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.978 0.005 4.218
2 1.233 2.974 0.005 4.212
3 1.235 2.976 0.005 4.215
4 1.245 2.945 0.010 4.200
5 0.670 0.955 0.307 1.932
6 0.670 0.957 0.308 1.935
7 0.674 0.960 0.300 1.935
8 0.687 0.977 0.204 1.867
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.73 1.14 26.04
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.688
User time (sec): 160.836
System time (sec): 0.852
Elapsed time (sec): 161.825
Maximum memory used (kb): 883436.
Average memory used (kb): N/A
Minor page faults: 182464
Major page faults: 0
Voluntary context switches: 2395