./iterations/neb0_image07_iter260_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 08:38:27
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 0.477 0.217 0.500- 5 1.64 6 1.64
2 0.587 0.455 0.429- 8 1.64 6 1.64
3 0.313 0.352 0.668- 7 1.64 5 1.65
4 0.350 0.561 0.502- 7 1.65 8 1.65
5 0.336 0.213 0.584- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.614 0.295 0.454- 11 1.49 12 1.49 2 1.64 1 1.64
7 0.291 0.514 0.648- 13 1.48 14 1.49 3 1.64 4 1.65
8 0.496 0.591 0.431- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.342 0.103 0.683- 5 1.48
10 0.226 0.193 0.485- 5 1.49
11 0.661 0.234 0.327- 6 1.49
12 0.716 0.284 0.562- 6 1.49
13 0.146 0.544 0.647- 7 1.48
14 0.365 0.582 0.758- 7 1.49
15 0.339 0.926 0.501- 18 0.75
16 0.470 0.636 0.292- 8 1.48
17 0.569 0.694 0.511- 8 1.49
18 0.311 0.876 0.549- 15 0.75
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)
0.477171710 0.217463540 0.500010510
0.586884300 0.455116190 0.428570200
0.312870580 0.352258430 0.668010100
0.350116930 0.561241210 0.501611440
0.336130720 0.212687680 0.583924170
0.614378560 0.295321570 0.454324390
0.290961460 0.513750450 0.647599280
0.495990380 0.591476570 0.431296170
0.342458470 0.102942630 0.683171520
0.226103490 0.193407740 0.485229890
0.661443220 0.234127420 0.327410950
0.716372000 0.283667280 0.562226000
0.145677280 0.544398160 0.647194610
0.364589170 0.581971950 0.757871230
0.338714820 0.926487620 0.500782200
0.470013190 0.635772380 0.292297680
0.568745230 0.694417880 0.510807900
0.311464310 0.876009140 0.548719460
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)
0.47717171 0.21746354 0.50001051
0.58688430 0.45511619 0.42857020
0.31287058 0.35225843 0.66801010
0.35011693 0.56124121 0.50161144
0.33613072 0.21268768 0.58392417
0.61437856 0.29532157 0.45432439
0.29096146 0.51375045 0.64759928
0.49599038 0.59147657 0.43129617
0.34245847 0.10294263 0.68317152
0.22610349 0.19340774 0.48522989
0.66144322 0.23412742 0.32741095
0.71637200 0.28366728 0.56222600
0.14567728 0.54439816 0.64719461
0.36458917 0.58197195 0.75787123
0.33871482 0.92648762 0.50078220
0.47001319 0.63577238 0.29229768
0.56874523 0.69441788 0.51080790
0.31146431 0.87600914 0.54871946
position of ions in cartesian coordinates (Angst):
4.77171710 2.17463540 5.00010510
5.86884300 4.55116190 4.28570200
3.12870580 3.52258430 6.68010100
3.50116930 5.61241210 5.01611440
3.36130720 2.12687680 5.83924170
6.14378560 2.95321570 4.54324390
2.90961460 5.13750450 6.47599280
4.95990380 5.91476570 4.31296170
3.42458470 1.02942630 6.83171520
2.26103490 1.93407740 4.85229890
6.61443220 2.34127420 3.27410950
7.16372000 2.83667280 5.62226000
1.45677280 5.44398160 6.47194610
3.64589170 5.81971950 7.57871230
3.38714820 9.26487620 5.00782200
4.70013190 6.35772380 2.92297680
5.68745230 6.94417880 5.10807900
3.11464310 8.76009140 5.48719460
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 1347
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) : 0.3717813E+03 (-0.1432512E+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 = 1094.75830418
-Hartree energ DENC = -2885.55436557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15495202
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00364219
eigenvalues EBANDS = -270.30601040
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.78134040 eV
energy without entropy = 371.77769822 energy(sigma->0) = 371.78012634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3679582E+03 (-0.3562326E+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 = 1094.75830418
-Hartree energ DENC = -2885.55436557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15495202
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00878818
eigenvalues EBANDS = -638.26937213
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.82312467 eV
energy without entropy = 3.81433649 energy(sigma->0) = 3.82019527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.1004995E+03 (-0.1001788E+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 = 1094.75830418
-Hartree energ DENC = -2885.55436557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15495202
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01456137
eigenvalues EBANDS = -738.77467949
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.67640951 eV
energy without entropy = -96.69097088 energy(sigma->0) = -96.68126330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4521825E+01 (-0.4510418E+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 = 1094.75830418
-Hartree energ DENC = -2885.55436557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15495202
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01723625
eigenvalues EBANDS = -743.29917908
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.19823422 eV
energy without entropy = -101.21547047 energy(sigma->0) = -101.20397964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8904059E-01 (-0.8898802E-01)
number of electron 50.0000069 magnetization
augmentation part 2.7008272 magnetization
Broyden mixing:
rms(total) = 0.22732E+01 rms(broyden)= 0.22723E+01
rms(prec ) = 0.27758E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.75830418
-Hartree energ DENC = -2885.55436557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15495202
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01696375
eigenvalues EBANDS = -743.38794718
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.28727481 eV
energy without entropy = -101.30423857 energy(sigma->0) = -101.29292940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8663967E+01 (-0.3090698E+01)
number of electron 50.0000056 magnetization
augmentation part 2.1321944 magnetization
Broyden mixing:
rms(total) = 0.11886E+01 rms(broyden)= 0.11883E+01
rms(prec ) = 0.13207E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1921
1.1921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.75830418
-Hartree energ DENC = -2987.52422872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.98336838
PAW double counting = 3160.81111760 -3099.20485779
entropy T*S EENTRO = 0.01819625
eigenvalues EBANDS = -638.10035883
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.62330774 eV
energy without entropy = -92.64150399 energy(sigma->0) = -92.62937316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8584910E+00 (-0.1728035E+00)
number of electron 50.0000054 magnetization
augmentation part 2.0461439 magnetization
Broyden mixing:
rms(total) = 0.48055E+00 rms(broyden)= 0.48048E+00
rms(prec ) = 0.58417E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2798
1.1141 1.4454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.75830418
-Hartree energ DENC = -3014.11369369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.16160583
PAW double counting = 4880.27067931 -4818.79237865
entropy T*S EENTRO = 0.01628941
eigenvalues EBANDS = -612.70077429
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.76481671 eV
energy without entropy = -91.78110612 energy(sigma->0) = -91.77024651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.3760016E+00 (-0.5394305E-01)
number of electron 50.0000055 magnetization
augmentation part 2.0653950 magnetization
Broyden mixing:
rms(total) = 0.16201E+00 rms(broyden)= 0.16200E+00
rms(prec ) = 0.22115E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4732
2.1948 1.1124 1.1124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.75830418
-Hartree energ DENC = -3029.76907325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.46089487
PAW double counting = 5657.38806012 -5595.92224655
entropy T*S EENTRO = 0.01444638
eigenvalues EBANDS = -597.95435208
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.38881514 eV
energy without entropy = -91.40326152 energy(sigma->0) = -91.39363060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8218751E-01 (-0.1300616E-01)
number of electron 50.0000055 magnetization
augmentation part 2.0671574 magnetization
Broyden mixing:
rms(total) = 0.42083E-01 rms(broyden)= 0.42063E-01
rms(prec ) = 0.85239E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5824
2.4461 1.0960 1.0960 1.6916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.75830418
-Hartree energ DENC = -3045.52162369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45973012
PAW double counting = 5958.43046379 -5897.01902872
entropy T*S EENTRO = 0.01411013
eigenvalues EBANDS = -583.06373463
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30662762 eV
energy without entropy = -91.32073776 energy(sigma->0) = -91.31133100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 749
total energy-change (2. order) : 0.9092731E-02 (-0.4292505E-02)
number of electron 50.0000055 magnetization
augmentation part 2.0568654 magnetization
Broyden mixing:
rms(total) = 0.29609E-01 rms(broyden)= 0.29598E-01
rms(prec ) = 0.52823E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6594
2.5022 2.5022 0.9592 1.1668 1.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.75830418
-Hartree energ DENC = -3055.41272444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84465978
PAW double counting = 5971.37776501 -5909.97982796
entropy T*S EENTRO = 0.01453636
eigenvalues EBANDS = -573.53539903
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29753489 eV
energy without entropy = -91.31207125 energy(sigma->0) = -91.30238035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4626483E-02 (-0.1341163E-02)
number of electron 50.0000055 magnetization
augmentation part 2.0644303 magnetization
Broyden mixing:
rms(total) = 0.15309E-01 rms(broyden)= 0.15300E-01
rms(prec ) = 0.30349E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6580
2.7931 1.9377 1.9377 0.9576 1.1609 1.1609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.75830418
-Hartree energ DENC = -3056.79642158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75244185
PAW double counting = 5887.78255507 -5826.33661558
entropy T*S EENTRO = 0.01465864
eigenvalues EBANDS = -572.11223515
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30216138 eV
energy without entropy = -91.31682002 energy(sigma->0) = -91.30704759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.2994151E-02 (-0.2890741E-03)
number of electron 50.0000055 magnetization
augmentation part 2.0634872 magnetization
Broyden mixing:
rms(total) = 0.91427E-02 rms(broyden)= 0.91419E-02
rms(prec ) = 0.18065E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8028
3.7182 2.5120 2.1208 1.1529 1.1529 0.9522 1.0105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.75830418
-Hartree energ DENC = -3059.86815378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86432709
PAW double counting = 5913.78982869 -5852.34539293
entropy T*S EENTRO = 0.01453642
eigenvalues EBANDS = -569.15375639
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30515553 eV
energy without entropy = -91.31969195 energy(sigma->0) = -91.31000100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3632953E-02 (-0.1486453E-03)
number of electron 50.0000055 magnetization
augmentation part 2.0619388 magnetization
Broyden mixing:
rms(total) = 0.49866E-02 rms(broyden)= 0.49843E-02
rms(prec ) = 0.93301E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7614
3.7799 2.3111 2.3111 0.9422 1.1781 1.1781 1.1952 1.1952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.75830418
-Hartree energ DENC = -3061.51103598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87411064
PAW double counting = 5908.31847294 -5846.87140083
entropy T*S EENTRO = 0.01457124
eigenvalues EBANDS = -567.52696187
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30878848 eV
energy without entropy = -91.32335972 energy(sigma->0) = -91.31364556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 711
total energy-change (2. order) :-0.3710927E-02 (-0.1129838E-03)
number of electron 50.0000055 magnetization
augmentation part 2.0633673 magnetization
Broyden mixing:
rms(total) = 0.52948E-02 rms(broyden)= 0.52924E-02
rms(prec ) = 0.77065E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8883
5.3261 2.5734 2.3735 1.5316 1.1152 1.1152 0.9114 1.0241 1.0241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.75830418
-Hartree energ DENC = -3061.83388179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86570372
PAW double counting = 5910.72818382 -5849.28114371
entropy T*S EENTRO = 0.01482306
eigenvalues EBANDS = -567.19963988
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31249941 eV
energy without entropy = -91.32732247 energy(sigma->0) = -91.31744043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1132594E-02 (-0.4075473E-04)
number of electron 50.0000055 magnetization
augmentation part 2.0619836 magnetization
Broyden mixing:
rms(total) = 0.36792E-02 rms(broyden)= 0.36778E-02
rms(prec ) = 0.52474E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8601
5.8413 2.7387 2.0822 2.0822 1.1384 1.1384 0.9422 0.9422 0.8475 0.8475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.75830418
-Hartree energ DENC = -3062.20371006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87733015
PAW double counting = 5916.22420892 -5854.78096304
entropy T*S EENTRO = 0.01477264
eigenvalues EBANDS = -566.83872598
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31363200 eV
energy without entropy = -91.32840464 energy(sigma->0) = -91.31855621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.7669157E-03 (-0.1797258E-04)
number of electron 50.0000055 magnetization
augmentation part 2.0619701 magnetization
Broyden mixing:
rms(total) = 0.13146E-02 rms(broyden)= 0.13128E-02
rms(prec ) = 0.24464E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9856
6.7667 3.1676 2.5241 1.9451 1.1756 1.1756 1.2446 0.9683 0.9469 0.9636
0.9636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.75830418
-Hartree energ DENC = -3062.14891145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87003011
PAW double counting = 5913.35416460 -5851.90964555
entropy T*S EENTRO = 0.01470334
eigenvalues EBANDS = -566.88819534
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31439892 eV
energy without entropy = -91.32910225 energy(sigma->0) = -91.31930003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 722
total energy-change (2. order) :-0.9337797E-03 (-0.1546883E-04)
number of electron 50.0000055 magnetization
augmentation part 2.0621775 magnetization
Broyden mixing:
rms(total) = 0.17537E-02 rms(broyden)= 0.17529E-02
rms(prec ) = 0.23100E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9957
7.1690 3.4424 2.6073 2.0606 1.6684 1.1495 1.1495 0.9716 0.9716 0.9450
0.9450 0.8690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.75830418
-Hartree energ DENC = -3062.12487697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86818763
PAW double counting = 5912.77137758 -5851.32591274
entropy T*S EENTRO = 0.01464799
eigenvalues EBANDS = -566.91221156
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31533270 eV
energy without entropy = -91.32998069 energy(sigma->0) = -91.32021536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.2396530E-03 (-0.2879740E-05)
number of electron 50.0000055 magnetization
augmentation part 2.0620385 magnetization
Broyden mixing:
rms(total) = 0.84273E-03 rms(broyden)= 0.84255E-03
rms(prec ) = 0.10754E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9718
7.1661 3.6814 2.4964 2.4964 1.7566 1.0317 1.0317 1.1302 1.1302 1.0218
1.0218 0.9256 0.7434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.75830418
-Hartree energ DENC = -3062.10939554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86733018
PAW double counting = 5912.06851470 -5850.62302795
entropy T*S EENTRO = 0.01469118
eigenvalues EBANDS = -566.92714030
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31557235 eV
energy without entropy = -91.33026353 energy(sigma->0) = -91.32046941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) :-0.1096020E-03 (-0.2851641E-05)
number of electron 50.0000055 magnetization
augmentation part 2.0620709 magnetization
Broyden mixing:
rms(total) = 0.43262E-03 rms(broyden)= 0.43165E-03
rms(prec ) = 0.57657E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9890
7.4733 4.2720 2.5392 2.5392 1.8779 1.0484 1.0484 1.1444 1.1444 1.1426
0.9288 0.9288 0.8794 0.8794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.75830418
-Hartree energ DENC = -3062.07807655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86557225
PAW double counting = 5911.19327507 -5849.74741876
entropy T*S EENTRO = 0.01470817
eigenvalues EBANDS = -566.95719751
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31568195 eV
energy without entropy = -91.33039012 energy(sigma->0) = -91.32058468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3714915E-04 (-0.2692896E-06)
number of electron 50.0000055 magnetization
augmentation part 2.0620383 magnetization
Broyden mixing:
rms(total) = 0.22590E-03 rms(broyden)= 0.22586E-03
rms(prec ) = 0.31853E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9859
7.6895 4.5462 2.6790 2.5008 1.9863 1.0537 1.0537 1.1406 1.1406 1.2262
0.9908 0.9908 1.0126 0.9826 0.7952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.75830418
-Hartree energ DENC = -3062.08443153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86626014
PAW double counting = 5911.64493773 -5850.19930580
entropy T*S EENTRO = 0.01469882
eigenvalues EBANDS = -566.95133383
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31571910 eV
energy without entropy = -91.33041792 energy(sigma->0) = -91.32061871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.2278773E-04 (-0.2752319E-06)
number of electron 50.0000055 magnetization
augmentation part 2.0620155 magnetization
Broyden mixing:
rms(total) = 0.85373E-04 rms(broyden)= 0.85125E-04
rms(prec ) = 0.13359E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0178
7.8913 4.8513 2.8426 2.5849 1.9525 1.9525 1.0580 1.0580 1.1482 1.1482
1.0582 1.0582 0.9846 0.9846 0.9107 0.8017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.75830418
-Hartree energ DENC = -3062.08938827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86667326
PAW double counting = 5911.81751028 -5850.37201960
entropy T*S EENTRO = 0.01469347
eigenvalues EBANDS = -566.94666639
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31574189 eV
energy without entropy = -91.33043536 energy(sigma->0) = -91.32063971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.1027920E-04 (-0.1026027E-06)
number of electron 50.0000055 magnetization
augmentation part 2.0620208 magnetization
Broyden mixing:
rms(total) = 0.45552E-04 rms(broyden)= 0.45517E-04
rms(prec ) = 0.68276E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0275
8.0182 5.0245 3.1535 2.5791 2.3243 1.8754 1.0611 1.0611 1.1886 1.1886
1.0588 1.0588 1.0816 1.0816 0.9754 0.9312 0.8056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.75830418
-Hartree energ DENC = -3062.08880463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86664086
PAW double counting = 5911.85156785 -5850.40615855
entropy T*S EENTRO = 0.01469431
eigenvalues EBANDS = -566.94714738
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31575217 eV
energy without entropy = -91.33044648 energy(sigma->0) = -91.32065027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1785063E-05 (-0.2682112E-07)
number of electron 50.0000055 magnetization
augmentation part 2.0620208 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.75830418
-Hartree energ DENC = -3062.08931092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86666270
PAW double counting = 5911.86910464 -5850.42371387
entropy T*S EENTRO = 0.01469428
eigenvalues EBANDS = -566.94664616
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31575395 eV
energy without entropy = -91.33044823 energy(sigma->0) = -91.32065205
--------------------------------------------------------------------------------------------------------
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 -79.7085 2 -79.7162 3 -79.6877 4 -79.7354 5 -93.1160
6 -93.1561 7 -93.1409 8 -93.1491 9 -39.6569 10 -39.6442
11 -39.6693 12 -39.6291 13 -39.7161 14 -39.7173 15 -40.5778
16 -39.7307 17 -39.6636 18 -40.5672
E-fermi : -5.7016 XC(G=0): -2.5819 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3334 2.00000
2 -23.8027 2.00000
3 -23.7845 2.00000
4 -23.2415 2.00000
5 -14.2857 2.00000
6 -13.0910 2.00000
7 -13.0276 2.00000
8 -11.0703 2.00000
9 -10.3306 2.00000
10 -9.6174 2.00000
11 -9.3552 2.00000
12 -9.2926 2.00000
13 -9.1917 2.00000
14 -9.0256 2.00000
15 -8.7250 2.00000
16 -8.6443 2.00000
17 -8.1472 2.00000
18 -7.5706 2.00000
19 -7.5472 2.00000
20 -7.2401 2.00000
21 -7.0549 2.00000
22 -6.8472 2.00000
23 -6.2300 2.00120
24 -6.1413 2.00799
25 -5.8622 1.98165
26 0.1732 0.00000
27 0.3635 0.00000
28 0.5399 0.00000
29 0.6114 0.00000
30 0.7739 0.00000
31 1.2012 0.00000
32 1.3704 0.00000
33 1.5083 0.00000
34 1.5698 0.00000
35 1.8200 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3339 2.00000
2 -23.8031 2.00000
3 -23.7850 2.00000
4 -23.2420 2.00000
5 -14.2859 2.00000
6 -13.0913 2.00000
7 -13.0281 2.00000
8 -11.0707 2.00000
9 -10.3291 2.00000
10 -9.6188 2.00000
11 -9.3555 2.00000
12 -9.2931 2.00000
13 -9.1940 2.00000
14 -9.0259 2.00000
15 -8.7241 2.00000
16 -8.6455 2.00000
17 -8.1473 2.00000
18 -7.5719 2.00000
19 -7.5485 2.00000
20 -7.2404 2.00000
21 -7.0558 2.00000
22 -6.8481 2.00000
23 -6.2298 2.00121
24 -6.1401 2.00818
25 -5.8679 1.99529
26 0.3108 0.00000
27 0.3345 0.00000
28 0.5207 0.00000
29 0.7436 0.00000
30 0.7945 0.00000
31 0.9319 0.00000
32 1.3256 0.00000
33 1.4685 0.00000
34 1.5363 0.00000
35 1.7762 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3339 2.00000
2 -23.8032 2.00000
3 -23.7849 2.00000
4 -23.2420 2.00000
5 -14.2853 2.00000
6 -13.0927 2.00000
7 -13.0290 2.00000
8 -11.0696 2.00000
9 -10.2603 2.00000
10 -9.7132 2.00000
11 -9.4905 2.00000
12 -9.2773 2.00000
13 -9.1801 2.00000
14 -8.8669 2.00000
15 -8.7252 2.00000
16 -8.6461 2.00000
17 -8.1605 2.00000
18 -7.5708 2.00000
19 -7.5480 2.00000
20 -7.2359 2.00000
21 -7.0603 2.00000
22 -6.8649 2.00000
23 -6.2287 2.00124
24 -6.1414 2.00797
25 -5.8632 1.98416
26 0.2544 0.00000
27 0.3296 0.00000
28 0.5096 0.00000
29 0.6210 0.00000
30 0.9659 0.00000
31 0.9900 0.00000
32 1.3740 0.00000
33 1.5938 0.00000
34 1.6738 0.00000
35 1.8158 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3338 2.00000
2 -23.8032 2.00000
3 -23.7850 2.00000
4 -23.2420 2.00000
5 -14.2859 2.00000
6 -13.0913 2.00000
7 -13.0279 2.00000
8 -11.0708 2.00000
9 -10.3305 2.00000
10 -9.6181 2.00000
11 -9.3558 2.00000
12 -9.2932 2.00000
13 -9.1920 2.00000
14 -9.0266 2.00000
15 -8.7258 2.00000
16 -8.6442 2.00000
17 -8.1480 2.00000
18 -7.5711 2.00000
19 -7.5481 2.00000
20 -7.2403 2.00000
21 -7.0544 2.00000
22 -6.8481 2.00000
23 -6.2323 2.00114
24 -6.1412 2.00801
25 -5.8641 1.98625
26 0.2432 0.00000
27 0.4941 0.00000
28 0.5124 0.00000
29 0.7160 0.00000
30 0.7298 0.00000
31 0.7932 0.00000
32 1.3438 0.00000
33 1.4831 0.00000
34 1.6939 0.00000
35 1.7958 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3337 2.00000
2 -23.8032 2.00000
3 -23.7849 2.00000
4 -23.2421 2.00000
5 -14.2853 2.00000
6 -13.0926 2.00000
7 -13.0292 2.00000
8 -11.0697 2.00000
9 -10.2584 2.00000
10 -9.7132 2.00000
11 -9.4910 2.00000
12 -9.2782 2.00000
13 -9.1816 2.00000
14 -8.8661 2.00000
15 -8.7239 2.00000
16 -8.6467 2.00000
17 -8.1601 2.00000
18 -7.5710 2.00000
19 -7.5482 2.00000
20 -7.2357 2.00000
21 -7.0609 2.00000
22 -6.8650 2.00000
23 -6.2279 2.00126
24 -6.1396 2.00826
25 -5.8680 1.99554
26 0.3491 0.00000
27 0.3791 0.00000
28 0.5241 0.00000
29 0.6158 0.00000
30 0.9462 0.00000
31 1.0377 0.00000
32 1.3787 0.00000
33 1.4244 0.00000
34 1.5332 0.00000
35 1.6716 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3338 2.00000
2 -23.8032 2.00000
3 -23.7849 2.00000
4 -23.2420 2.00000
5 -14.2853 2.00000
6 -13.0926 2.00000
7 -13.0290 2.00000
8 -11.0696 2.00000
9 -10.2600 2.00000
10 -9.7132 2.00000
11 -9.4907 2.00000
12 -9.2774 2.00000
13 -9.1804 2.00000
14 -8.8668 2.00000
15 -8.7254 2.00000
16 -8.6455 2.00000
17 -8.1609 2.00000
18 -7.5707 2.00000
19 -7.5478 2.00000
20 -7.2355 2.00000
21 -7.0595 2.00000
22 -6.8650 2.00000
23 -6.2303 2.00119
24 -6.1405 2.00811
25 -5.8643 1.98678
26 0.2572 0.00000
27 0.3573 0.00000
28 0.5742 0.00000
29 0.6995 0.00000
30 0.9365 0.00000
31 1.0735 0.00000
32 1.2880 0.00000
33 1.4809 0.00000
34 1.4914 0.00000
35 1.7396 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3338 2.00000
2 -23.8032 2.00000
3 -23.7850 2.00000
4 -23.2419 2.00000
5 -14.2860 2.00000
6 -13.0913 2.00000
7 -13.0280 2.00000
8 -11.0707 2.00000
9 -10.3288 2.00000
10 -9.6189 2.00000
11 -9.3555 2.00000
12 -9.2932 2.00000
13 -9.1938 2.00000
14 -9.0264 2.00000
15 -8.7241 2.00000
16 -8.6449 2.00000
17 -8.1479 2.00000
18 -7.5719 2.00000
19 -7.5482 2.00000
20 -7.2401 2.00000
21 -7.0549 2.00000
22 -6.8479 2.00000
23 -6.2316 2.00115
24 -6.1391 2.00833
25 -5.8691 1.99812
26 0.2890 0.00000
27 0.4142 0.00000
28 0.5341 0.00000
29 0.7730 0.00000
30 0.9000 0.00000
31 0.9554 0.00000
32 1.1420 0.00000
33 1.4361 0.00000
34 1.6356 0.00000
35 1.7033 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3334 2.00000
2 -23.8028 2.00000
3 -23.7846 2.00000
4 -23.2416 2.00000
5 -14.2852 2.00000
6 -13.0924 2.00000
7 -13.0290 2.00000
8 -11.0692 2.00000
9 -10.2580 2.00000
10 -9.7129 2.00000
11 -9.4909 2.00000
12 -9.2778 2.00000
13 -9.1815 2.00000
14 -8.8658 2.00000
15 -8.7236 2.00000
16 -8.6458 2.00000
17 -8.1602 2.00000
18 -7.5708 2.00000
19 -7.5474 2.00000
20 -7.2344 2.00000
21 -7.0595 2.00000
22 -6.8641 2.00000
23 -6.2290 2.00123
24 -6.1381 2.00849
25 -5.8687 1.99725
26 0.3047 0.00000
27 0.4098 0.00000
28 0.5466 0.00000
29 0.6475 0.00000
30 1.0733 0.00000
31 1.2037 0.00000
32 1.3451 0.00000
33 1.4535 0.00000
34 1.5344 0.00000
35 1.6960 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
13.685 -16.768 -0.035 -0.019 0.002 0.044 0.023 -0.002
-16.768 20.576 0.044 0.024 -0.002 -0.056 -0.030 0.003
-0.035 0.044 -10.248 0.013 -0.038 12.659 -0.017 0.051
-0.019 0.024 0.013 -10.252 0.062 -0.017 12.664 -0.083
0.002 -0.002 -0.038 0.062 -10.355 0.051 -0.083 12.802
0.044 -0.056 12.659 -0.017 0.051 -15.557 0.023 -0.069
0.023 -0.030 -0.017 12.664 -0.083 0.023 -15.564 0.112
-0.002 0.003 0.051 -0.083 12.802 -0.069 0.112 -15.748
total augmentation occupancy for first ion, spin component: 1
3.018 0.578 0.123 0.063 -0.007 0.050 0.026 -0.003
0.578 0.140 0.113 0.060 -0.006 0.022 0.012 -0.001
0.123 0.113 2.257 -0.028 0.076 0.274 -0.018 0.052
0.063 0.060 -0.028 2.290 -0.120 -0.018 0.284 -0.085
-0.007 -0.006 0.076 -0.120 2.482 0.052 -0.085 0.422
0.050 0.022 0.274 -0.018 0.052 0.037 -0.005 0.015
0.026 0.012 -0.018 0.284 -0.085 -0.005 0.041 -0.024
-0.003 -0.001 0.052 -0.085 0.422 0.015 -0.024 0.080
------------------------ 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 294.33753 1216.56710 -416.14842 -98.06240 -148.71895 -677.50179
Hartree 956.96789 1672.48401 432.63601 -68.93369 -93.68604 -440.75229
E(xc) -204.55331 -204.04522 -204.92131 -0.01811 -0.18022 -0.59653
Local -1827.40212 -3448.12789 -607.21413 166.25232 234.59349 1095.14179
n-local 14.79881 14.16844 15.52979 -0.18831 0.40368 0.91090
augment 7.51227 7.00102 7.98116 0.06258 0.18263 0.70318
Kinetic 747.95361 732.08677 761.76870 0.76353 7.39968 21.67946
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8522591 -2.3327156 -2.8351588 -0.1240872 -0.0057269 -0.4152796
in kB -4.5698249 -3.7374241 -4.5424272 -0.1988097 -0.0091754 -0.6653516
external PRESSURE = -4.2832254 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
-----------------------------------------------------------------------------------------------
-.420E+02 0.180E+03 0.536E+02 0.427E+02 -.194E+03 -.613E+02 -.637E+00 0.142E+02 0.761E+01 0.309E-04 -.141E-03 -.629E-04
-.175E+03 -.588E+02 0.976E+02 0.187E+03 0.632E+02 -.103E+03 -.125E+02 -.443E+01 0.551E+01 0.146E-05 -.692E-06 -.790E-04
0.945E+02 0.483E+02 -.195E+03 -.945E+02 -.530E+02 0.216E+03 -.359E-01 0.461E+01 -.203E+02 -.142E-03 -.363E-04 0.156E-03
0.129E+03 -.133E+03 0.792E+02 -.145E+03 0.136E+03 -.940E+02 0.168E+02 -.328E+01 0.148E+02 0.803E-04 0.129E-03 0.394E-04
0.105E+03 0.144E+03 -.245E+02 -.108E+03 -.147E+03 0.248E+02 0.233E+01 0.265E+01 -.246E+00 -.105E-04 0.565E-04 0.947E-04
-.166E+03 0.841E+02 0.410E+02 0.169E+03 -.856E+02 -.412E+02 -.327E+01 0.163E+01 0.265E+00 -.305E-04 -.828E-04 0.151E-05
0.103E+03 -.104E+03 -.127E+03 -.104E+03 0.106E+03 0.129E+03 0.109E+01 -.187E+01 -.174E+01 0.515E-05 -.109E-03 0.136E-03
-.587E+02 -.156E+03 0.841E+02 0.594E+02 0.160E+03 -.849E+02 -.671E+00 -.304E+01 0.876E+00 -.210E-04 0.982E-04 -.348E-04
0.687E+01 0.387E+02 -.351E+02 -.673E+01 -.411E+02 0.373E+02 -.140E+00 0.241E+01 -.217E+01 -.733E-05 -.150E-04 0.640E-05
0.433E+02 0.199E+02 0.276E+02 -.456E+02 -.203E+02 -.297E+02 0.232E+01 0.410E+00 0.210E+01 0.875E-05 -.227E-05 0.149E-04
-.276E+02 0.245E+02 0.417E+02 0.286E+02 -.258E+02 -.445E+02 -.101E+01 0.132E+01 0.274E+01 -.537E-05 -.849E-05 -.101E-04
-.443E+02 0.118E+02 -.279E+02 0.465E+02 -.121E+02 0.302E+02 -.217E+01 0.241E+00 -.229E+01 -.315E-05 0.162E-06 0.124E-05
0.501E+02 -.175E+02 -.116E+02 -.532E+02 0.182E+02 0.116E+02 0.314E+01 -.655E+00 0.231E-01 0.163E-04 -.998E-05 0.276E-04
-.103E+02 -.283E+02 -.465E+02 0.118E+02 0.297E+02 0.489E+02 -.156E+01 -.143E+01 -.235E+01 -.755E-05 0.952E-05 0.237E-04
0.162E+00 -.726E+01 0.172E+02 0.174E+01 0.107E+02 -.206E+02 -.186E+01 -.342E+01 0.327E+01 0.943E-05 -.208E-04 0.281E-04
0.220E+01 -.251E+02 0.491E+02 -.278E+01 0.261E+02 -.522E+02 0.570E+00 -.962E+00 0.303E+01 0.593E-05 0.165E-04 -.112E-04
-.300E+02 -.402E+02 -.149E+02 0.315E+02 0.424E+02 0.166E+02 -.154E+01 -.219E+01 -.169E+01 -.313E-04 0.108E-04 -.136E-04
0.163E+02 0.969E+01 -.142E+02 -.182E+02 -.132E+02 0.175E+02 0.186E+01 0.344E+01 -.327E+01 0.342E-04 0.259E-04 -.703E-05
-----------------------------------------------------------------------------------------------
-.273E+01 -.965E+01 -.615E+01 0.568E-13 0.817E-13 -.391E-13 0.271E+01 0.964E+01 0.615E+01 -.664E-04 -.785E-04 0.311E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.77172 2.17464 5.00011 0.071384 -0.001121 -0.030802
5.86884 4.55116 4.28570 0.043578 -0.048272 -0.031607
3.12871 3.52258 6.68010 -0.014734 -0.055591 -0.005412
3.50117 5.61241 5.01611 0.025801 0.094495 -0.025688
3.36131 2.12688 5.83924 -0.000648 0.065094 0.035062
6.14379 2.95322 4.54324 -0.030675 0.049340 0.027232
2.90961 5.13750 6.47599 -0.077818 -0.014853 0.054101
4.95990 5.91477 4.31296 0.056591 -0.025213 0.048072
3.42458 1.02943 6.83172 0.007407 0.012421 0.044018
2.26103 1.93408 4.85230 0.003326 -0.013084 0.032133
6.61443 2.34127 3.27411 -0.012008 -0.006692 -0.005236
7.16372 2.83667 5.62226 -0.011180 -0.019469 -0.001897
1.45677 5.44398 6.47195 -0.012567 0.024191 0.040991
3.64589 5.81972 7.57871 -0.045239 0.022541 -0.027527
3.38715 9.26488 5.00782 0.040849 0.004327 -0.112859
4.70013 6.35772 2.92298 -0.008960 0.020154 -0.050103
5.68745 6.94418 5.10808 0.007694 -0.016933 -0.028103
3.11464 8.76009 5.48719 -0.042801 -0.091335 0.037628
-----------------------------------------------------------------------------------
total drift: -0.018924 -0.007488 -0.004615
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3157539516 eV
energy without entropy= -91.3304482348 energy(sigma->0) = -91.32065205
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.979 0.005 4.217
2 1.233 2.982 0.004 4.219
3 1.238 2.972 0.005 4.214
4 1.239 2.967 0.006 4.212
5 0.673 0.956 0.306 1.936
6 0.670 0.953 0.308 1.931
7 0.675 0.961 0.306 1.941
8 0.673 0.957 0.307 1.937
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.158 0.001 0.000 0.159
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.73 1.25 26.15
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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): 159.140
User time (sec): 158.264
System time (sec): 0.876
Elapsed time (sec): 159.316
Maximum memory used (kb): 889824.
Average memory used (kb): N/A
Minor page faults: 151948
Major page faults: 0
Voluntary context switches: 4516