./iterations/neb0_image04_iter141_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 03:03:39
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 0.243 0.487- 5 1.65 6 1.65
2 0.529 0.495 0.411- 6 1.62 8 1.65
3 0.310 0.352 0.681- 7 1.64 5 1.64
4 0.324 0.598 0.573- 18 0.97 7 1.67
5 0.326 0.228 0.574- 9 1.49 10 1.49 3 1.64 1 1.65
6 0.586 0.345 0.441- 11 1.49 12 1.50 2 1.62 1 1.65
7 0.270 0.509 0.703- 14 1.48 13 1.49 3 1.64 4 1.67
8 0.542 0.659 0.402- 16 1.47 17 1.49 15 1.49 2 1.65
9 0.333 0.102 0.654- 5 1.49
10 0.211 0.226 0.480- 5 1.49
11 0.645 0.282 0.319- 6 1.49
12 0.689 0.354 0.550- 6 1.50
13 0.122 0.526 0.712- 7 1.49
14 0.341 0.556 0.824- 7 1.48
15 0.414 0.735 0.403- 8 1.49
16 0.599 0.687 0.269- 8 1.47
17 0.631 0.707 0.510- 8 1.49
18 0.271 0.670 0.536- 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)
0.465405440 0.243443200 0.487208980
0.529329750 0.494577910 0.411146150
0.310118650 0.351803290 0.680842500
0.324498180 0.597922780 0.573356990
0.326328820 0.228080950 0.574415550
0.586447710 0.345499940 0.440972810
0.269714340 0.509150140 0.703131320
0.542087540 0.658526630 0.401548100
0.332878380 0.102163620 0.654142610
0.210571770 0.225951450 0.479984550
0.645084440 0.281736020 0.319192320
0.688747870 0.353575080 0.550001140
0.122103450 0.525567780 0.712210850
0.341257270 0.555912960 0.824344480
0.414416350 0.734614390 0.402914960
0.598633650 0.687489220 0.269384260
0.631408420 0.706825700 0.510048100
0.271054050 0.669676830 0.536212370
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)
0.46540544 0.24344320 0.48720898
0.52932975 0.49457791 0.41114615
0.31011865 0.35180329 0.68084250
0.32449818 0.59792278 0.57335699
0.32632882 0.22808095 0.57441555
0.58644771 0.34549994 0.44097281
0.26971434 0.50915014 0.70313132
0.54208754 0.65852663 0.40154810
0.33287838 0.10216362 0.65414261
0.21057177 0.22595145 0.47998455
0.64508444 0.28173602 0.31919232
0.68874787 0.35357508 0.55000114
0.12210345 0.52556778 0.71221085
0.34125727 0.55591296 0.82434448
0.41441635 0.73461439 0.40291496
0.59863365 0.68748922 0.26938426
0.63140842 0.70682570 0.51004810
0.27105405 0.66967683 0.53621237
position of ions in cartesian coordinates (Angst):
4.65405440 2.43443200 4.87208980
5.29329750 4.94577910 4.11146150
3.10118650 3.51803290 6.80842500
3.24498180 5.97922780 5.73356990
3.26328820 2.28080950 5.74415550
5.86447710 3.45499940 4.40972810
2.69714340 5.09150140 7.03131320
5.42087540 6.58526630 4.01548100
3.32878380 1.02163620 6.54142610
2.10571770 2.25951450 4.79984550
6.45084440 2.81736020 3.19192320
6.88747870 3.53575080 5.50001140
1.22103450 5.25567780 7.12210850
3.41257270 5.55912960 8.24344480
4.14416350 7.34614390 4.02914960
5.98633650 6.87489220 2.69384260
6.31408420 7.06825700 5.10048100
2.71054050 6.69676830 5.36212370
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1342
Maximum index for augmentation-charges 4064 (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) : 0.3687922E+03 (-0.1431410E+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 = 1005.19529476
-Hartree energ DENC = -2798.57337058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07014320
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01245896
eigenvalues EBANDS = -270.61222989
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.79219652 eV
energy without entropy = 368.80465548 energy(sigma->0) = 368.79634951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 850
total energy-change (2. order) :-0.3645425E+03 (-0.3513937E+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 = 1005.19529476
-Hartree energ DENC = -2798.57337058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07014320
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145154
eigenvalues EBANDS = -635.16859720
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.24973970 eV
energy without entropy = 4.24828816 energy(sigma->0) = 4.24925586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.9976289E+02 (-0.9943953E+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 = 1005.19529476
-Hartree energ DENC = -2798.57337058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07014320
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02028805
eigenvalues EBANDS = -734.95032872
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.51315530 eV
energy without entropy = -95.53344335 energy(sigma->0) = -95.51991798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4518300E+01 (-0.4506412E+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 = 1005.19529476
-Hartree energ DENC = -2798.57337058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07014320
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02482878
eigenvalues EBANDS = -739.47316970
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.03145556 eV
energy without entropy = -100.05628433 energy(sigma->0) = -100.03973182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8906367E-01 (-0.8901840E-01)
number of electron 50.0000050 magnetization
augmentation part 2.6752131 magnetization
Broyden mixing:
rms(total) = 0.22246E+01 rms(broyden)= 0.22236E+01
rms(prec ) = 0.27360E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1005.19529476
-Hartree energ DENC = -2798.57337058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07014320
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02435034
eigenvalues EBANDS = -739.56175494
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.12051923 eV
energy without entropy = -100.14486957 energy(sigma->0) = -100.12863601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8607678E+01 (-0.3045683E+01)
number of electron 50.0000043 magnetization
augmentation part 2.1163707 magnetization
Broyden mixing:
rms(total) = 0.11609E+01 rms(broyden)= 0.11605E+01
rms(prec ) = 0.12980E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1773
1.1773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1005.19529476
-Hartree energ DENC = -2901.86746453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.76149471
PAW double counting = 3105.48420698 -3043.90104050
entropy T*S EENTRO = 0.02808531
eigenvalues EBANDS = -632.84856963
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.51284170 eV
energy without entropy = -91.54092702 energy(sigma->0) = -91.52220348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8574163E+00 (-0.1791182E+00)
number of electron 50.0000042 magnetization
augmentation part 2.0293311 magnetization
Broyden mixing:
rms(total) = 0.48232E+00 rms(broyden)= 0.48225E+00
rms(prec ) = 0.59153E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2755
1.1346 1.4165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1005.19529476
-Hartree energ DENC = -2929.09799317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.87626130
PAW double counting = 4725.77856707 -4664.31787444
entropy T*S EENTRO = 0.02708124
eigenvalues EBANDS = -606.75191336
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.65542540 eV
energy without entropy = -90.68250664 energy(sigma->0) = -90.66445248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4032094E+00 (-0.5679827E-01)
number of electron 50.0000042 magnetization
augmentation part 2.0517104 magnetization
Broyden mixing:
rms(total) = 0.16271E+00 rms(broyden)= 0.16269E+00
rms(prec ) = 0.22829E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4629
2.1744 1.1071 1.1071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1005.19529476
-Hartree energ DENC = -2945.03026196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.14317262
PAW double counting = 5457.54605208 -5396.09253951
entropy T*S EENTRO = 0.02764931
eigenvalues EBANDS = -591.67673452
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25221603 eV
energy without entropy = -90.27986533 energy(sigma->0) = -90.26143246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9383605E-01 (-0.1326721E-01)
number of electron 50.0000042 magnetization
augmentation part 2.0550938 magnetization
Broyden mixing:
rms(total) = 0.44039E-01 rms(broyden)= 0.44016E-01
rms(prec ) = 0.91399E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4918
2.3561 1.1162 1.1162 1.3787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1005.19529476
-Hartree energ DENC = -2961.27276470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.14270341
PAW double counting = 5740.81117949 -5679.41149739
entropy T*S EENTRO = 0.02748340
eigenvalues EBANDS = -576.28593014
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15837998 eV
energy without entropy = -90.18586338 energy(sigma->0) = -90.16754111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8927016E-02 (-0.4563619E-02)
number of electron 50.0000042 magnetization
augmentation part 2.0445913 magnetization
Broyden mixing:
rms(total) = 0.33667E-01 rms(broyden)= 0.33651E-01
rms(prec ) = 0.60136E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5630
2.2646 2.2646 0.9555 1.1652 1.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1005.19529476
-Hartree energ DENC = -2970.01472891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50416174
PAW double counting = 5777.68126150 -5716.29548025
entropy T*S EENTRO = 0.02756979
eigenvalues EBANDS = -567.88268278
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.14945296 eV
energy without entropy = -90.17702275 energy(sigma->0) = -90.15864289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.4859659E-02 (-0.1154617E-02)
number of electron 50.0000042 magnetization
augmentation part 2.0508017 magnetization
Broyden mixing:
rms(total) = 0.15072E-01 rms(broyden)= 0.15059E-01
rms(prec ) = 0.35232E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5265
2.6360 2.2282 1.0296 1.0296 1.1176 1.1176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1005.19529476
-Hartree energ DENC = -2971.70478157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44918888
PAW double counting = 5712.54501635 -5651.11524676
entropy T*S EENTRO = 0.02754204
eigenvalues EBANDS = -566.18647750
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15431262 eV
energy without entropy = -90.18185466 energy(sigma->0) = -90.16349330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1436526E-02 (-0.3963059E-03)
number of electron 50.0000042 magnetization
augmentation part 2.0494157 magnetization
Broyden mixing:
rms(total) = 0.11744E-01 rms(broyden)= 0.11742E-01
rms(prec ) = 0.24573E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5590
2.7045 2.7045 0.9474 1.1856 1.1856 1.0925 1.0925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1005.19529476
-Hartree energ DENC = -2974.62929744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55643630
PAW double counting = 5726.76512798 -5665.33595907
entropy T*S EENTRO = 0.02762174
eigenvalues EBANDS = -563.37012460
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15574915 eV
energy without entropy = -90.18337089 energy(sigma->0) = -90.16495639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.4327359E-02 (-0.2791485E-03)
number of electron 50.0000042 magnetization
augmentation part 2.0484948 magnetization
Broyden mixing:
rms(total) = 0.81988E-02 rms(broyden)= 0.81923E-02
rms(prec ) = 0.15340E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6265
3.2125 2.3028 2.3028 1.1430 1.1430 0.9478 0.9801 0.9801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1005.19529476
-Hartree energ DENC = -2976.13397753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55959840
PAW double counting = 5711.01180796 -5649.57285158
entropy T*S EENTRO = 0.02758739
eigenvalues EBANDS = -561.88268710
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16007651 eV
energy without entropy = -90.18766390 energy(sigma->0) = -90.16927230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3224059E-02 (-0.6759737E-04)
number of electron 50.0000042 magnetization
augmentation part 2.0480089 magnetization
Broyden mixing:
rms(total) = 0.48715E-02 rms(broyden)= 0.48710E-02
rms(prec ) = 0.89051E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7824
4.6794 2.6484 2.2294 1.1901 1.1901 0.9444 1.0908 1.0344 1.0344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1005.19529476
-Hartree energ DENC = -2977.35589524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59031628
PAW double counting = 5719.30727382 -5657.86749598
entropy T*S EENTRO = 0.02760515
eigenvalues EBANDS = -560.69555055
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16330057 eV
energy without entropy = -90.19090571 energy(sigma->0) = -90.17250228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 703
total energy-change (2. order) :-0.2577921E-02 (-0.6505901E-04)
number of electron 50.0000042 magnetization
augmentation part 2.0478800 magnetization
Broyden mixing:
rms(total) = 0.25967E-02 rms(broyden)= 0.25927E-02
rms(prec ) = 0.49013E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8298
5.5358 2.6992 2.0222 1.7023 1.1838 1.1838 0.9205 1.0009 1.0248 1.0248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1005.19529476
-Hartree energ DENC = -2977.80321667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58811651
PAW double counting = 5714.45510751 -5653.01555108
entropy T*S EENTRO = 0.02760907
eigenvalues EBANDS = -560.24838978
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16587849 eV
energy without entropy = -90.19348755 energy(sigma->0) = -90.17508151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1532051E-02 (-0.1652548E-04)
number of electron 50.0000042 magnetization
augmentation part 2.0483156 magnetization
Broyden mixing:
rms(total) = 0.16050E-02 rms(broyden)= 0.16045E-02
rms(prec ) = 0.30622E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8416
5.7391 2.7337 2.6008 1.0525 1.0525 1.3879 1.3879 1.2070 1.2070 0.9768
0.9121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1005.19529476
-Hartree energ DENC = -2977.73940273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57818213
PAW double counting = 5714.39898916 -5652.95836964
entropy T*S EENTRO = 0.02760940
eigenvalues EBANDS = -560.30486482
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16741054 eV
energy without entropy = -90.19501994 energy(sigma->0) = -90.17661367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 663
total energy-change (2. order) :-0.9699354E-03 (-0.1453142E-04)
number of electron 50.0000042 magnetization
augmentation part 2.0480658 magnetization
Broyden mixing:
rms(total) = 0.14077E-02 rms(broyden)= 0.14067E-02
rms(prec ) = 0.20790E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8974
6.3842 2.9859 2.5234 2.0748 1.0501 1.0501 1.2180 1.2180 1.1809 1.1809
0.9514 0.9514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1005.19529476
-Hartree energ DENC = -2977.88663361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58284497
PAW double counting = 5718.17854661 -5656.73936426
entropy T*S EENTRO = 0.02760069
eigenvalues EBANDS = -560.16182083
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16838047 eV
energy without entropy = -90.19598116 energy(sigma->0) = -90.17758070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.4230884E-03 (-0.5629686E-05)
number of electron 50.0000042 magnetization
augmentation part 2.0479823 magnetization
Broyden mixing:
rms(total) = 0.83433E-03 rms(broyden)= 0.83384E-03
rms(prec ) = 0.12018E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9182
7.0085 3.6066 2.5425 2.1966 1.0733 1.0733 1.0672 1.0672 1.1601 1.1601
0.9468 1.0172 1.0172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1005.19529476
-Hartree energ DENC = -2977.84453314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57900197
PAW double counting = 5716.71113986 -5655.27206455
entropy T*S EENTRO = 0.02759906
eigenvalues EBANDS = -560.20039272
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16880356 eV
energy without entropy = -90.19640262 energy(sigma->0) = -90.17800325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.7620906E-04 (-0.1386884E-05)
number of electron 50.0000042 magnetization
augmentation part 2.0481008 magnetization
Broyden mixing:
rms(total) = 0.47385E-03 rms(broyden)= 0.47357E-03
rms(prec ) = 0.71472E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9207
7.1608 3.8180 2.4318 2.2763 1.2046 1.2046 1.0726 1.0726 1.2127 1.2127
1.2950 1.0238 0.9517 0.9517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1005.19529476
-Hartree energ DENC = -2977.81697023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57723887
PAW double counting = 5716.44106360 -5655.00158405
entropy T*S EENTRO = 0.02760492
eigenvalues EBANDS = -560.22667884
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16887977 eV
energy without entropy = -90.19648470 energy(sigma->0) = -90.17808141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.1120122E-03 (-0.2219387E-05)
number of electron 50.0000042 magnetization
augmentation part 2.0481731 magnetization
Broyden mixing:
rms(total) = 0.53008E-03 rms(broyden)= 0.52952E-03
rms(prec ) = 0.71388E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9766
7.6084 4.4441 2.7383 2.3420 1.9713 1.1758 1.1758 1.0890 1.0890 0.9417
0.8950 1.0481 1.0481 1.0409 1.0409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1005.19529476
-Hartree energ DENC = -2977.80408122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57693697
PAW double counting = 5716.09317040 -5654.65362778
entropy T*S EENTRO = 0.02761119
eigenvalues EBANDS = -560.23944730
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16899178 eV
energy without entropy = -90.19660297 energy(sigma->0) = -90.17819551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.3954190E-04 (-0.4065956E-06)
number of electron 50.0000042 magnetization
augmentation part 2.0481291 magnetization
Broyden mixing:
rms(total) = 0.31011E-03 rms(broyden)= 0.31008E-03
rms(prec ) = 0.40456E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9481
7.6997 4.5629 2.7008 2.4935 2.0043 1.0859 1.0859 1.0518 1.0518 1.1695
1.1695 1.1201 1.1201 0.9439 0.9439 0.9658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1005.19529476
-Hartree energ DENC = -2977.81269831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57767071
PAW double counting = 5716.29724292 -5654.85783288
entropy T*S EENTRO = 0.02760786
eigenvalues EBANDS = -560.23146758
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16903133 eV
energy without entropy = -90.19663918 energy(sigma->0) = -90.17823394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.1518376E-04 (-0.5000559E-06)
number of electron 50.0000042 magnetization
augmentation part 2.0480928 magnetization
Broyden mixing:
rms(total) = 0.14021E-03 rms(broyden)= 0.13974E-03
rms(prec ) = 0.19028E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9723
7.8256 4.8569 2.9489 2.5271 1.8632 1.8632 1.0597 1.0597 1.0548 1.0548
1.1808 1.1808 1.1309 1.1309 0.9813 0.9226 0.8869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1005.19529476
-Hartree energ DENC = -2977.81135484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57762373
PAW double counting = 5716.24826686 -5654.80885595
entropy T*S EENTRO = 0.02760534
eigenvalues EBANDS = -560.23277760
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16904651 eV
energy without entropy = -90.19665185 energy(sigma->0) = -90.17824829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 436
total energy-change (2. order) :-0.7792268E-05 (-0.1387081E-06)
number of electron 50.0000042 magnetization
augmentation part 2.0480928 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1005.19529476
-Hartree energ DENC = -2977.81188506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57760914
PAW double counting = 5716.16828457 -5654.72888884
entropy T*S EENTRO = 0.02760582
eigenvalues EBANDS = -560.23222589
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16905430 eV
energy without entropy = -90.19666012 energy(sigma->0) = -90.17825624
--------------------------------------------------------------------------------------------------------
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 -79.6236 2 -79.6297 3 -79.6412 4 -79.5631 5 -93.1190
6 -93.0900 7 -92.9425 8 -92.6040 9 -39.6618 10 -39.6392
11 -39.6164 12 -39.6156 13 -39.5184 14 -39.4296 15 -39.6203
16 -39.4785 17 -39.6313 18 -43.9772
E-fermi : -5.7209 XC(G=0): -2.6321 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2069 2.00000
2 -23.8971 2.00000
3 -23.6678 2.00000
4 -23.2752 2.00000
5 -14.0684 2.00000
6 -13.3619 2.00000
7 -12.6035 2.00000
8 -11.4651 2.00000
9 -10.4733 2.00000
10 -9.9270 2.00000
11 -9.3778 2.00000
12 -9.2360 2.00000
13 -8.9139 2.00000
14 -8.8556 2.00000
15 -8.3382 2.00000
16 -8.0832 2.00000
17 -7.8778 2.00000
18 -7.3139 2.00000
19 -7.1834 2.00000
20 -6.8960 2.00000
21 -6.7197 2.00000
22 -6.3543 2.00007
23 -6.1830 2.00517
24 -5.9617 2.07078
25 -5.8611 1.92041
26 -0.0392 0.00000
27 0.2359 0.00000
28 0.5107 0.00000
29 0.6239 0.00000
30 0.9179 0.00000
31 1.2075 0.00000
32 1.3617 0.00000
33 1.5345 0.00000
34 1.6096 0.00000
35 1.7495 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2075 2.00000
2 -23.8975 2.00000
3 -23.6684 2.00000
4 -23.2755 2.00000
5 -14.0687 2.00000
6 -13.3622 2.00000
7 -12.6040 2.00000
8 -11.4658 2.00000
9 -10.4723 2.00000
10 -9.9278 2.00000
11 -9.3806 2.00000
12 -9.2359 2.00000
13 -8.9135 2.00000
14 -8.8550 2.00000
15 -8.3389 2.00000
16 -8.0840 2.00000
17 -7.8786 2.00000
18 -7.3143 2.00000
19 -7.1840 2.00000
20 -6.8984 2.00000
21 -6.7204 2.00000
22 -6.3557 2.00007
23 -6.1844 2.00503
24 -5.9584 2.07047
25 -5.8657 1.93621
26 0.1380 0.00000
27 0.2893 0.00000
28 0.4937 0.00000
29 0.6142 0.00000
30 0.7931 0.00000
31 1.0031 0.00000
32 1.3113 0.00000
33 1.4052 0.00000
34 1.6170 0.00000
35 1.6932 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2074 2.00000
2 -23.8975 2.00000
3 -23.6683 2.00000
4 -23.2757 2.00000
5 -14.0680 2.00000
6 -13.3621 2.00000
7 -12.6059 2.00000
8 -11.4658 2.00000
9 -10.4681 2.00000
10 -9.9295 2.00000
11 -9.3802 2.00000
12 -9.2414 2.00000
13 -8.9135 2.00000
14 -8.8509 2.00000
15 -8.3396 2.00000
16 -8.0862 2.00000
17 -7.8808 2.00000
18 -7.3126 2.00000
19 -7.1832 2.00000
20 -6.8965 2.00000
21 -6.7190 2.00000
22 -6.3487 2.00008
23 -6.1894 2.00455
24 -5.9637 2.07088
25 -5.8585 1.91147
26 0.0119 0.00000
27 0.2915 0.00000
28 0.4454 0.00000
29 0.6849 0.00000
30 0.9785 0.00000
31 1.0568 0.00000
32 1.1722 0.00000
33 1.5746 0.00000
34 1.6126 0.00000
35 1.7248 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2076 2.00000
2 -23.8974 2.00000
3 -23.6684 2.00000
4 -23.2756 2.00000
5 -14.0686 2.00000
6 -13.3621 2.00000
7 -12.6041 2.00000
8 -11.4658 2.00000
9 -10.4732 2.00000
10 -9.9276 2.00000
11 -9.3784 2.00000
12 -9.2365 2.00000
13 -8.9145 2.00000
14 -8.8558 2.00000
15 -8.3377 2.00000
16 -8.0852 2.00000
17 -7.8784 2.00000
18 -7.3141 2.00000
19 -7.1845 2.00000
20 -6.8971 2.00000
21 -6.7199 2.00000
22 -6.3542 2.00007
23 -6.1837 2.00510
24 -5.9628 2.07084
25 -5.8626 1.92558
26 0.0345 0.00000
27 0.2469 0.00000
28 0.5145 0.00000
29 0.6668 0.00000
30 0.7660 0.00000
31 1.2363 0.00000
32 1.3091 0.00000
33 1.4586 0.00000
34 1.5810 0.00000
35 1.7418 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2073 2.00000
2 -23.8975 2.00000
3 -23.6684 2.00000
4 -23.2756 2.00000
5 -14.0680 2.00000
6 -13.3621 2.00000
7 -12.6059 2.00000
8 -11.4660 2.00000
9 -10.4667 2.00000
10 -9.9298 2.00000
11 -9.3825 2.00000
12 -9.2407 2.00000
13 -8.9126 2.00000
14 -8.8499 2.00000
15 -8.3397 2.00000
16 -8.0864 2.00000
17 -7.8810 2.00000
18 -7.3122 2.00000
19 -7.1829 2.00000
20 -6.8984 2.00000
21 -6.7189 2.00000
22 -6.3495 2.00008
23 -6.1899 2.00449
24 -5.9598 2.07062
25 -5.8622 1.92452
26 0.1754 0.00000
27 0.3144 0.00000
28 0.5619 0.00000
29 0.5800 0.00000
30 0.8094 0.00000
31 1.0921 0.00000
32 1.1885 0.00000
33 1.3745 0.00000
34 1.4692 0.00000
35 1.6887 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2074 2.00000
2 -23.8974 2.00000
3 -23.6684 2.00000
4 -23.2757 2.00000
5 -14.0680 2.00000
6 -13.3621 2.00000
7 -12.6059 2.00000
8 -11.4657 2.00000
9 -10.4677 2.00000
10 -9.9295 2.00000
11 -9.3803 2.00000
12 -9.2414 2.00000
13 -8.9137 2.00000
14 -8.8507 2.00000
15 -8.3386 2.00000
16 -8.0876 2.00000
17 -7.8808 2.00000
18 -7.3123 2.00000
19 -7.1832 2.00000
20 -6.8968 2.00000
21 -6.7185 2.00000
22 -6.3478 2.00009
23 -6.1896 2.00453
24 -5.9640 2.07089
25 -5.8593 1.91405
26 0.0395 0.00000
27 0.2842 0.00000
28 0.5467 0.00000
29 0.6868 0.00000
30 0.9104 0.00000
31 1.0521 0.00000
32 1.3007 0.00000
33 1.4611 0.00000
34 1.5272 0.00000
35 1.5593 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2074 2.00000
2 -23.8975 2.00000
3 -23.6683 2.00000
4 -23.2756 2.00000
5 -14.0687 2.00000
6 -13.3621 2.00000
7 -12.6041 2.00000
8 -11.4659 2.00000
9 -10.4719 2.00000
10 -9.9279 2.00000
11 -9.3805 2.00000
12 -9.2359 2.00000
13 -8.9138 2.00000
14 -8.8550 2.00000
15 -8.3380 2.00000
16 -8.0853 2.00000
17 -7.8785 2.00000
18 -7.3138 2.00000
19 -7.1843 2.00000
20 -6.8986 2.00000
21 -6.7199 2.00000
22 -6.3545 2.00007
23 -6.1841 2.00506
24 -5.9590 2.07054
25 -5.8663 1.93805
26 0.1403 0.00000
27 0.3312 0.00000
28 0.5419 0.00000
29 0.6796 0.00000
30 0.8029 0.00000
31 1.0196 0.00000
32 1.2628 0.00000
33 1.4042 0.00000
34 1.5272 0.00000
35 1.5905 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2070 2.00000
2 -23.8970 2.00000
3 -23.6679 2.00000
4 -23.2753 2.00000
5 -14.0678 2.00000
6 -13.3618 2.00000
7 -12.6057 2.00000
8 -11.4655 2.00000
9 -10.4661 2.00000
10 -9.9296 2.00000
11 -9.3822 2.00000
12 -9.2405 2.00000
13 -8.9126 2.00000
14 -8.8495 2.00000
15 -8.3384 2.00000
16 -8.0873 2.00000
17 -7.8805 2.00000
18 -7.3112 2.00000
19 -7.1824 2.00000
20 -6.8980 2.00000
21 -6.7180 2.00000
22 -6.3479 2.00009
23 -6.1894 2.00454
24 -5.9598 2.07063
25 -5.8624 1.92494
26 0.1733 0.00000
27 0.3185 0.00000
28 0.5875 0.00000
29 0.6255 0.00000
30 0.8995 0.00000
31 1.1436 0.00000
32 1.2386 0.00000
33 1.3608 0.00000
34 1.4235 0.00000
35 1.6330 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
13.670 -16.749 -0.041 -0.020 0.009 0.051 0.025 -0.011
-16.749 20.551 0.052 0.025 -0.012 -0.065 -0.032 0.015
-0.041 0.052 -10.246 0.020 -0.049 12.656 -0.027 0.065
-0.020 0.025 0.020 -10.240 0.058 -0.027 12.648 -0.078
0.009 -0.012 -0.049 0.058 -10.322 0.065 -0.078 12.758
0.051 -0.065 12.656 -0.027 0.065 -15.551 0.037 -0.088
0.025 -0.032 -0.027 12.648 -0.078 0.037 -15.541 0.105
-0.011 0.015 0.065 -0.078 12.758 -0.088 0.105 -15.688
total augmentation occupancy for first ion, spin component: 1
3.000 0.567 0.141 0.067 -0.030 0.057 0.027 -0.012
0.567 0.138 0.133 0.064 -0.029 0.026 0.012 -0.006
0.141 0.133 2.282 -0.038 0.093 0.292 -0.028 0.067
0.067 0.064 -0.038 2.277 -0.120 -0.028 0.284 -0.082
-0.030 -0.029 0.093 -0.120 2.433 0.066 -0.082 0.396
0.057 0.026 0.292 -0.028 0.066 0.042 -0.008 0.019
0.027 0.012 -0.028 0.284 -0.082 -0.008 0.041 -0.023
-0.012 -0.006 0.067 -0.082 0.396 0.019 -0.023 0.073
------------------------ 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 33.53163 1160.55551 -188.89398 -27.28251 -138.16848 -664.10734
Hartree 792.86980 1550.90861 634.03441 -10.82393 -76.84142 -486.69641
E(xc) -204.38700 -203.54909 -204.54699 -0.05707 -0.25191 -0.41722
Local -1412.78366 -3257.26952 -1038.36554 29.68020 204.08157 1141.64207
n-local 15.29940 16.79596 16.15844 -1.15260 0.11541 1.37175
augment 7.79847 6.14191 7.98820 0.68870 0.59945 0.12048
Kinetic 757.55706 715.59427 764.32100 8.94247 10.35860 7.00274
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5812462 -3.2892903 -1.7714167 -0.0047368 -0.1067819 -1.0839431
in kB -4.1356141 -5.2700264 -2.8381236 -0.0075892 -0.1710836 -1.7366691
external PRESSURE = -4.0812547 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
-----------------------------------------------------------------------------------------------
-.493E+02 0.183E+03 0.672E+02 0.530E+02 -.200E+03 -.753E+02 -.381E+01 0.168E+02 0.822E+01 0.235E-03 -.821E-03 -.431E-03
-.542E+02 -.444E+02 0.117E+03 0.401E+02 0.427E+02 -.121E+03 0.140E+02 0.164E+01 0.374E+01 0.934E-05 -.945E-05 -.271E-03
0.631E+02 0.787E+02 -.174E+03 -.579E+02 -.854E+02 0.190E+03 -.524E+01 0.677E+01 -.168E+02 -.192E-03 -.171E-03 -.151E-03
0.417E+02 -.135E+03 0.808E+01 -.959E+01 0.122E+03 -.171E+02 -.323E+02 0.125E+02 0.932E+01 -.208E-03 0.446E-03 0.712E-04
0.103E+03 0.150E+03 -.379E-01 -.105E+03 -.152E+03 -.107E+00 0.263E+01 0.213E+01 0.653E-01 0.502E-03 -.472E-03 -.657E-03
-.166E+03 0.643E+02 0.442E+02 0.170E+03 -.650E+02 -.444E+02 -.368E+01 0.310E+00 0.245E+00 -.477E-03 -.120E-03 -.783E-04
0.978E+02 -.680E+02 -.145E+03 -.996E+02 0.705E+02 0.147E+03 0.187E+01 -.224E+01 -.236E+01 -.304E-03 0.318E-03 0.284E-03
-.544E+02 -.148E+03 0.518E+02 0.564E+02 0.152E+03 -.538E+02 -.212E+01 -.450E+01 0.209E+01 0.120E-04 -.238E-03 -.830E-04
0.677E+01 0.437E+02 -.249E+02 -.659E+01 -.463E+02 0.265E+02 -.137E+00 0.266E+01 -.171E+01 0.111E-04 -.895E-04 -.413E-04
0.437E+02 0.172E+02 0.281E+02 -.461E+02 -.173E+02 -.301E+02 0.242E+01 0.472E-01 0.198E+01 -.170E-04 -.520E-04 -.519E-04
-.303E+02 0.230E+02 0.398E+02 0.315E+02 -.242E+02 -.423E+02 -.122E+01 0.138E+01 0.254E+01 0.694E-06 -.713E-04 -.143E-04
-.458E+02 0.564E+01 -.270E+02 0.478E+02 -.548E+01 0.293E+02 -.212E+01 -.161E+00 -.225E+01 0.350E-04 -.345E-04 -.343E-05
0.493E+02 -.105E+02 -.164E+02 -.525E+02 0.108E+02 0.167E+02 0.312E+01 -.346E+00 -.189E+00 -.538E-04 0.150E-04 0.207E-04
-.106E+02 -.198E+02 -.479E+02 0.122E+02 0.208E+02 0.506E+02 -.157E+01 -.103E+01 -.261E+01 -.126E-04 0.512E-04 0.460E-04
0.197E+02 -.374E+02 0.186E+02 -.223E+02 0.389E+02 -.187E+02 0.261E+01 -.162E+01 -.589E-02 0.212E-04 0.718E-04 -.157E-04
-.200E+02 -.207E+02 0.395E+02 0.216E+02 0.214E+02 -.429E+02 -.119E+01 -.638E+00 0.292E+01 0.164E-05 0.310E-04 -.520E-05
-.332E+02 -.273E+02 -.213E+02 0.351E+02 0.284E+02 0.237E+02 -.188E+01 -.102E+01 -.229E+01 -.147E-04 0.358E-04 -.250E-04
0.627E+02 -.820E+02 0.357E+02 -.672E+02 0.881E+02 -.390E+02 0.441E+01 -.623E+01 0.337E+01 -.153E-03 0.262E-03 -.944E-04
-----------------------------------------------------------------------------------------------
0.241E+02 -.264E+02 -.630E+01 0.000E+00 -.114E-12 -.711E-13 -.241E+02 0.263E+02 0.630E+01 -.605E-03 -.847E-03 -.150E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65405 2.43443 4.87209 -0.088264 0.094045 0.108113
5.29330 4.94578 4.11146 -0.052838 -0.013216 -0.228654
3.10119 3.51803 6.80842 -0.013284 0.009197 0.003910
3.24498 5.97923 5.73357 -0.124318 -0.160248 0.351492
3.26329 2.28081 5.74416 0.123780 0.007756 -0.080488
5.86448 3.45500 4.40973 0.028512 -0.415530 0.108153
2.69714 5.09150 7.03131 -0.014800 0.313604 -0.100915
5.42088 6.58527 4.01548 -0.089100 -0.006143 0.093090
3.32878 1.02164 6.54143 0.044812 0.061572 -0.083802
2.10572 2.25951 4.79985 0.061984 0.005305 0.013624
6.45084 2.81736 3.19192 -0.033008 0.183003 0.011096
6.88748 3.53575 5.50001 -0.065474 -0.001160 -0.025799
1.22103 5.25568 7.12211 -0.051960 -0.053604 0.081200
3.41257 5.55913 8.24344 -0.044016 -0.089088 0.089617
4.14416 7.34614 4.02915 -0.006459 -0.039717 -0.075870
5.98634 6.87489 2.69384 0.394948 0.108221 -0.410896
6.31408 7.06826 5.10048 0.029978 0.080207 0.071226
2.71054 6.69677 5.36212 -0.100492 -0.084202 0.074902
-----------------------------------------------------------------------------------
total drift: 0.014213 -0.006936 -0.003877
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.1690543017 eV
energy without entropy= -90.1966601218 energy(sigma->0) = -90.17825624
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.968 0.005 4.209
2 1.232 2.984 0.005 4.220
3 1.235 2.978 0.005 4.218
4 1.244 2.955 0.010 4.209
5 0.670 0.952 0.304 1.927
6 0.668 0.956 0.312 1.936
7 0.674 0.960 0.298 1.932
8 0.686 0.980 0.209 1.875
9 0.152 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.151 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.153 0.001 0.000 0.154
14 0.153 0.001 0.000 0.154
15 0.153 0.001 0.000 0.154
16 0.155 0.001 0.000 0.155
17 0.151 0.001 0.000 0.152
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.75 1.15 26.06
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 160.247
User time (sec): 159.392
System time (sec): 0.856
Elapsed time (sec): 160.746
Maximum memory used (kb): 891180.
Average memory used (kb): N/A
Minor page faults: 118232
Major page faults: 0
Voluntary context switches: 4452