iterations/neb0_image01_iter132_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 02:38:18
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.467 0.246 0.475- 6 1.64 5 1.64
2 0.554 0.476 0.362- 6 1.64 8 1.64
3 0.330 0.379 0.663- 5 1.64 7 1.65
4 0.268 0.644 0.624- 18 0.97 7 1.65
5 0.328 0.250 0.562- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.599 0.333 0.429- 11 1.49 12 1.49 2 1.64 1 1.64
7 0.261 0.514 0.727- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.533 0.639 0.370- 16 1.49 15 1.49 17 1.50 2 1.64
9 0.322 0.126 0.643- 5 1.49
10 0.213 0.260 0.468- 5 1.49
11 0.670 0.253 0.326- 6 1.49
12 0.683 0.360 0.549- 6 1.49
13 0.116 0.492 0.749- 7 1.49
14 0.335 0.542 0.853- 7 1.49
15 0.392 0.673 0.336- 8 1.49
16 0.626 0.705 0.274- 8 1.49
17 0.563 0.689 0.508- 8 1.50
18 0.352 0.692 0.613- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.467047740 0.246125140 0.474669570
0.554117940 0.476001330 0.362014130
0.329562620 0.379094680 0.662983060
0.267864900 0.643862750 0.624323320
0.327860580 0.250025020 0.561866240
0.598613000 0.333037250 0.429188610
0.261017740 0.514313400 0.726986760
0.533138500 0.638827790 0.369717280
0.321612850 0.125768160 0.643203170
0.212523930 0.259771450 0.468172720
0.669831450 0.253481100 0.325938660
0.683389070 0.360033980 0.548855210
0.115801730 0.491809680 0.748696370
0.335217110 0.541967490 0.853095180
0.392139550 0.673013550 0.335729210
0.625884990 0.705238330 0.274083400
0.562932260 0.688602830 0.508215190
0.351530120 0.691544030 0.613319890
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)
0.46704774 0.24612514 0.47466957
0.55411794 0.47600133 0.36201413
0.32956262 0.37909468 0.66298306
0.26786490 0.64386275 0.62432332
0.32786058 0.25002502 0.56186624
0.59861300 0.33303725 0.42918861
0.26101774 0.51431340 0.72698676
0.53313850 0.63882779 0.36971728
0.32161285 0.12576816 0.64320317
0.21252393 0.25977145 0.46817272
0.66983145 0.25348110 0.32593866
0.68338907 0.36003398 0.54885521
0.11580173 0.49180968 0.74869637
0.33521711 0.54196749 0.85309518
0.39213955 0.67301355 0.33572921
0.62588499 0.70523833 0.27408340
0.56293226 0.68860283 0.50821519
0.35153012 0.69154403 0.61331989
position of ions in cartesian coordinates (Angst):
4.67047740 2.46125140 4.74669570
5.54117940 4.76001330 3.62014130
3.29562620 3.79094680 6.62983060
2.67864900 6.43862750 6.24323320
3.27860580 2.50025020 5.61866240
5.98613000 3.33037250 4.29188610
2.61017740 5.14313400 7.26986760
5.33138500 6.38827790 3.69717280
3.21612850 1.25768160 6.43203170
2.12523930 2.59771450 4.68172720
6.69831450 2.53481100 3.25938660
6.83389070 3.60033980 5.48855210
1.15801730 4.91809680 7.48696370
3.35217110 5.41967490 8.53095180
3.92139550 6.73013550 3.35729210
6.25884990 7.05238330 2.74083400
5.62932260 6.88602830 5.08215190
3.51530120 6.91544030 6.13319890
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1339
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 : 624
total energy-change (2. order) : 0.3661977E+03 (-0.1429856E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.72152288
-Hartree energ DENC = -2654.16980030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86503675
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00375210
eigenvalues EBANDS = -271.94008371
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.19774151 eV
energy without entropy = 366.20149360 energy(sigma->0) = 366.19899221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3628672E+03 (-0.3496991E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.72152288
-Hartree energ DENC = -2654.16980030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86503675
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00310015
eigenvalues EBANDS = -634.81410997
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.33056749 eV
energy without entropy = 3.32746735 energy(sigma->0) = 3.32953411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.9903560E+02 (-0.9869266E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.72152288
-Hartree energ DENC = -2654.16980030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86503675
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02092970
eigenvalues EBANDS = -733.86754382
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.70503680 eV
energy without entropy = -95.72596651 energy(sigma->0) = -95.71201337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4512396E+01 (-0.4502322E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.72152288
-Hartree energ DENC = -2654.16980030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86503675
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02792224
eigenvalues EBANDS = -738.38693264
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21743309 eV
energy without entropy = -100.24535533 energy(sigma->0) = -100.22674051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.8992683E-01 (-0.8987932E-01)
number of electron 49.9999913 magnetization
augmentation part 2.6734900 magnetization
Broyden mixing:
rms(total) = 0.22223E+01 rms(broyden)= 0.22213E+01
rms(prec ) = 0.27324E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.72152288
-Hartree energ DENC = -2654.16980030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86503675
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02746188
eigenvalues EBANDS = -738.47639911
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30735992 eV
energy without entropy = -100.33482180 energy(sigma->0) = -100.31651388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8625382E+01 (-0.3113336E+01)
number of electron 49.9999927 magnetization
augmentation part 2.1095208 magnetization
Broyden mixing:
rms(total) = 0.11666E+01 rms(broyden)= 0.11662E+01
rms(prec ) = 0.12991E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1673
1.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.72152288
-Hartree energ DENC = -2757.13966176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.63244026
PAW double counting = 3105.18423633 -3043.59945308
entropy T*S EENTRO = 0.01981281
eigenvalues EBANDS = -632.13602650
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68197787 eV
energy without entropy = -91.70179068 energy(sigma->0) = -91.68858214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8053948E+00 (-0.1827557E+00)
number of electron 49.9999929 magnetization
augmentation part 2.0232656 magnetization
Broyden mixing:
rms(total) = 0.48398E+00 rms(broyden)= 0.48391E+00
rms(prec ) = 0.58955E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2638
1.1397 1.3879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.72152288
-Hartree energ DENC = -2783.17066711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.71447604
PAW double counting = 4725.64797976 -4664.17295134
entropy T*S EENTRO = 0.01802342
eigenvalues EBANDS = -607.27011787
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87658302 eV
energy without entropy = -90.89460644 energy(sigma->0) = -90.88259083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3781874E+00 (-0.5556233E-01)
number of electron 49.9999928 magnetization
augmentation part 2.0463511 magnetization
Broyden mixing:
rms(total) = 0.16724E+00 rms(broyden)= 0.16722E+00
rms(prec ) = 0.22700E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4695
2.2066 1.1009 1.1009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.72152288
-Hartree energ DENC = -2798.11686529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.95584337
PAW double counting = 5443.19607415 -5381.72360087
entropy T*S EENTRO = 0.01724323
eigenvalues EBANDS = -593.18376431
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49839565 eV
energy without entropy = -90.51563888 energy(sigma->0) = -90.50414339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8350497E-01 (-0.1356790E-01)
number of electron 49.9999928 magnetization
augmentation part 2.0494901 magnetization
Broyden mixing:
rms(total) = 0.42499E-01 rms(broyden)= 0.42476E-01
rms(prec ) = 0.84007E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5241
2.3764 1.1074 1.1074 1.5051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.72152288
-Hartree energ DENC = -2814.05550061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.98569680
PAW double counting = 5751.73436399 -5690.31823264
entropy T*S EENTRO = 0.01686544
eigenvalues EBANDS = -578.13475772
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41489068 eV
energy without entropy = -90.43175612 energy(sigma->0) = -90.42051249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4994294E-02 (-0.4542098E-02)
number of electron 49.9999929 magnetization
augmentation part 2.0385876 magnetization
Broyden mixing:
rms(total) = 0.31500E-01 rms(broyden)= 0.31487E-01
rms(prec ) = 0.53289E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5479
2.2932 2.2932 0.9139 1.1198 1.1198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.72152288
-Hartree energ DENC = -2822.74448783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35210758
PAW double counting = 5787.08707668 -5725.68522874
entropy T*S EENTRO = 0.01655049
eigenvalues EBANDS = -569.79258863
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40989638 eV
energy without entropy = -90.42644688 energy(sigma->0) = -90.41541321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3944101E-02 (-0.6636103E-03)
number of electron 49.9999929 magnetization
augmentation part 2.0409243 magnetization
Broyden mixing:
rms(total) = 0.13583E-01 rms(broyden)= 0.13582E-01
rms(prec ) = 0.31683E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5518
2.6799 1.9382 1.0258 1.1895 1.2387 1.2387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.72152288
-Hartree energ DENC = -2823.69829080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30109554
PAW double counting = 5734.35423659 -5672.91963179
entropy T*S EENTRO = 0.01639055
eigenvalues EBANDS = -568.82431464
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41384049 eV
energy without entropy = -90.43023103 energy(sigma->0) = -90.41930400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3608777E-02 (-0.6942011E-03)
number of electron 49.9999928 magnetization
augmentation part 2.0454463 magnetization
Broyden mixing:
rms(total) = 0.12983E-01 rms(broyden)= 0.12972E-01
rms(prec ) = 0.22861E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5160
2.6548 2.5624 0.9511 1.1234 1.1234 1.0983 1.0983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.72152288
-Hartree energ DENC = -2826.06125362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37041915
PAW double counting = 5732.65110131 -5671.20338504
entropy T*S EENTRO = 0.01619734
eigenvalues EBANDS = -566.54720246
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41744926 eV
energy without entropy = -90.43364660 energy(sigma->0) = -90.42284838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.2575119E-02 (-0.1530527E-03)
number of electron 49.9999929 magnetization
augmentation part 2.0440029 magnetization
Broyden mixing:
rms(total) = 0.74040E-02 rms(broyden)= 0.74028E-02
rms(prec ) = 0.14405E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6521
3.3437 2.5409 2.0388 0.9285 1.0897 1.0897 1.0929 1.0929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.72152288
-Hartree energ DENC = -2826.94278999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36005743
PAW double counting = 5715.01660155 -5653.56734412
entropy T*S EENTRO = 0.01620173
eigenvalues EBANDS = -565.65942505
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42002438 eV
energy without entropy = -90.43622611 energy(sigma->0) = -90.42542496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.2970549E-02 (-0.1354963E-03)
number of electron 49.9999929 magnetization
augmentation part 2.0426541 magnetization
Broyden mixing:
rms(total) = 0.59278E-02 rms(broyden)= 0.59244E-02
rms(prec ) = 0.92662E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7166
4.3924 2.4788 2.3644 1.1432 1.1432 1.0659 0.8966 0.9825 0.9825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.72152288
-Hartree energ DENC = -2828.35054648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39376718
PAW double counting = 5724.35002236 -5662.90135609
entropy T*S EENTRO = 0.01612699
eigenvalues EBANDS = -564.28768297
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42299493 eV
energy without entropy = -90.43912193 energy(sigma->0) = -90.42837060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1969584E-02 (-0.3722287E-04)
number of electron 49.9999929 magnetization
augmentation part 2.0415714 magnetization
Broyden mixing:
rms(total) = 0.47170E-02 rms(broyden)= 0.47158E-02
rms(prec ) = 0.68638E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7682
5.1003 2.6452 2.3755 1.0755 1.0755 1.4090 1.0702 1.0702 0.9305 0.9305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.72152288
-Hartree energ DENC = -2828.88016416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40849327
PAW double counting = 5729.24590759 -5667.80021707
entropy T*S EENTRO = 0.01606738
eigenvalues EBANDS = -563.77172561
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42496452 eV
energy without entropy = -90.44103190 energy(sigma->0) = -90.43032031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1370780E-02 (-0.8190138E-04)
number of electron 49.9999929 magnetization
augmentation part 2.0435803 magnetization
Broyden mixing:
rms(total) = 0.35493E-02 rms(broyden)= 0.35447E-02
rms(prec ) = 0.49352E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8787
5.9838 3.0339 2.5947 1.8209 1.0209 1.0209 1.1416 1.1416 1.0934 0.9495
0.8640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.72152288
-Hartree energ DENC = -2828.80587560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39380946
PAW double counting = 5723.57575305 -5662.12541753
entropy T*S EENTRO = 0.01604778
eigenvalues EBANDS = -563.83732653
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42633530 eV
energy without entropy = -90.44238308 energy(sigma->0) = -90.43168456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) :-0.7678498E-03 (-0.1458760E-04)
number of electron 49.9999929 magnetization
augmentation part 2.0435857 magnetization
Broyden mixing:
rms(total) = 0.24522E-02 rms(broyden)= 0.24518E-02
rms(prec ) = 0.31008E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8658
6.4842 3.0626 2.4532 2.1709 1.0243 1.0243 1.1374 1.1374 1.0049 1.0049
0.8720 1.0141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.72152288
-Hartree energ DENC = -2828.86246102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39276756
PAW double counting = 5725.27061176 -5663.82055018
entropy T*S EENTRO = 0.01606412
eigenvalues EBANDS = -563.78020946
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42710315 eV
energy without entropy = -90.44316727 energy(sigma->0) = -90.43245785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2178609E-03 (-0.6869635E-05)
number of electron 49.9999929 magnetization
augmentation part 2.0434135 magnetization
Broyden mixing:
rms(total) = 0.11736E-02 rms(broyden)= 0.11728E-02
rms(prec ) = 0.15556E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9394
6.8522 3.4234 2.5105 2.5105 1.6779 1.0437 1.0437 1.1572 1.1572 1.0356
1.0356 0.8825 0.8825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.72152288
-Hartree energ DENC = -2828.81854456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38991850
PAW double counting = 5725.25984884 -5663.80946321
entropy T*S EENTRO = 0.01605720
eigenvalues EBANDS = -563.82181184
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42732101 eV
energy without entropy = -90.44337820 energy(sigma->0) = -90.43267341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.1962289E-03 (-0.5165997E-05)
number of electron 49.9999929 magnetization
augmentation part 2.0428883 magnetization
Broyden mixing:
rms(total) = 0.67466E-03 rms(broyden)= 0.67366E-03
rms(prec ) = 0.86997E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9320
7.2620 4.0580 2.6550 2.2571 1.7063 1.0240 1.0240 1.1066 1.1066 1.0910
1.0910 0.9761 0.8451 0.8451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.72152288
-Hartree energ DENC = -2828.85195974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39232317
PAW double counting = 5727.63057560 -5666.18093244
entropy T*S EENTRO = 0.01604707
eigenvalues EBANDS = -563.79024497
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42751724 eV
energy without entropy = -90.44356430 energy(sigma->0) = -90.43286626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1965321E-04 (-0.4099568E-06)
number of electron 49.9999929 magnetization
augmentation part 2.0428838 magnetization
Broyden mixing:
rms(total) = 0.67880E-03 rms(broyden)= 0.67871E-03
rms(prec ) = 0.83641E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9251
7.4400 4.0870 2.6090 2.1020 2.1020 1.0721 1.0721 1.1837 1.1837 1.1822
1.1822 0.9925 0.9007 0.9007 0.8662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.72152288
-Hartree energ DENC = -2828.85028949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39223868
PAW double counting = 5727.51274305 -5666.06313994
entropy T*S EENTRO = 0.01605249
eigenvalues EBANDS = -563.79181577
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42753689 eV
energy without entropy = -90.44358938 energy(sigma->0) = -90.43288772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 398
total energy-change (2. order) :-0.3917256E-04 (-0.6853505E-06)
number of electron 49.9999929 magnetization
augmentation part 2.0429316 magnetization
Broyden mixing:
rms(total) = 0.51245E-03 rms(broyden)= 0.51234E-03
rms(prec ) = 0.65210E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9650
7.6576 4.5600 2.7422 2.7422 2.1579 1.5020 1.0328 1.0328 1.1062 1.1062
1.1126 1.1126 0.9207 0.9207 0.8914 0.8422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.72152288
-Hartree energ DENC = -2828.84535623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39230347
PAW double counting = 5726.56987344 -5665.12035355
entropy T*S EENTRO = 0.01605797
eigenvalues EBANDS = -563.79677522
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42757606 eV
energy without entropy = -90.44363403 energy(sigma->0) = -90.43292872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1377350E-04 (-0.4130850E-06)
number of electron 49.9999929 magnetization
augmentation part 2.0429906 magnetization
Broyden mixing:
rms(total) = 0.24751E-03 rms(broyden)= 0.24738E-03
rms(prec ) = 0.31002E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9256
7.7152 4.6670 2.7487 2.7487 2.1076 1.7096 1.0786 1.0786 1.0688 1.0688
1.1186 1.1186 0.9769 0.9769 0.8902 0.8902 0.7723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.72152288
-Hartree energ DENC = -2828.83318550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39165048
PAW double counting = 5726.05695856 -5664.60729939
entropy T*S EENTRO = 0.01605299
eigenvalues EBANDS = -563.80844105
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42758983 eV
energy without entropy = -90.44364283 energy(sigma->0) = -90.43294083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1858288E-05 (-0.3308436E-06)
number of electron 49.9999929 magnetization
augmentation part 2.0429906 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.72152288
-Hartree energ DENC = -2828.82908920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39134814
PAW double counting = 5726.10261467 -5664.65286513
entropy T*S EENTRO = 0.01604915
eigenvalues EBANDS = -563.81232340
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42759169 eV
energy without entropy = -90.44364084 energy(sigma->0) = -90.43294141
--------------------------------------------------------------------------------------------------------
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 -79.6700 2 -79.7305 3 -79.6772 4 -79.6138 5 -93.1175
6 -93.1171 7 -92.9823 8 -92.8630 9 -39.6598 10 -39.6513
11 -39.6599 12 -39.6344 13 -39.6228 14 -39.5983 15 -39.7636
16 -39.7912 17 -39.9000 18 -43.9327
E-fermi : -5.7982 XC(G=0): -2.6544 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2086 2.00000
2 -24.0112 2.00000
3 -23.6828 2.00000
4 -23.3463 2.00000
5 -14.1008 2.00000
6 -13.4472 2.00000
7 -12.6311 2.00000
8 -11.6004 2.00000
9 -10.5834 2.00000
10 -9.7624 2.00000
11 -9.4548 2.00000
12 -9.2910 2.00000
13 -9.0175 2.00000
14 -8.6095 2.00000
15 -8.4636 2.00000
16 -8.2145 2.00000
17 -7.9162 2.00000
18 -7.7282 2.00000
19 -7.1177 2.00000
20 -6.9288 2.00000
21 -6.7092 2.00000
22 -6.5621 2.00000
23 -6.3375 2.00092
24 -6.2093 2.01331
25 -5.9610 1.98709
26 -0.0005 0.00000
27 0.0318 0.00000
28 0.5463 0.00000
29 0.6410 0.00000
30 0.7216 0.00000
31 1.1203 0.00000
32 1.3738 0.00000
33 1.5007 0.00000
34 1.6339 0.00000
35 1.6723 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2091 2.00000
2 -24.0118 2.00000
3 -23.6832 2.00000
4 -23.3468 2.00000
5 -14.1010 2.00000
6 -13.4475 2.00000
7 -12.6316 2.00000
8 -11.6007 2.00000
9 -10.5830 2.00000
10 -9.7622 2.00000
11 -9.4571 2.00000
12 -9.2916 2.00000
13 -9.0173 2.00000
14 -8.6100 2.00000
15 -8.4635 2.00000
16 -8.2144 2.00000
17 -7.9173 2.00000
18 -7.7288 2.00000
19 -7.1202 2.00000
20 -6.9305 2.00000
21 -6.7099 2.00000
22 -6.5630 2.00000
23 -6.3398 2.00087
24 -6.2046 2.01441
25 -5.9655 1.99750
26 0.0203 0.00000
27 0.1498 0.00000
28 0.5707 0.00000
29 0.6660 0.00000
30 0.7648 0.00000
31 0.9312 0.00000
32 1.2672 0.00000
33 1.4344 0.00000
34 1.6409 0.00000
35 1.6921 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2092 2.00000
2 -24.0117 2.00000
3 -23.6832 2.00000
4 -23.3468 2.00000
5 -14.1006 2.00000
6 -13.4473 2.00000
7 -12.6329 2.00000
8 -11.6011 2.00000
9 -10.5810 2.00000
10 -9.7629 2.00000
11 -9.4552 2.00000
12 -9.2928 2.00000
13 -9.0171 2.00000
14 -8.6086 2.00000
15 -8.4676 2.00000
16 -8.2165 2.00000
17 -7.9197 2.00000
18 -7.7282 2.00000
19 -7.1167 2.00000
20 -6.9306 2.00000
21 -6.7116 2.00000
22 -6.5629 2.00000
23 -6.3342 2.00100
24 -6.2101 2.01313
25 -5.9557 1.97345
26 0.0234 0.00000
27 0.0400 0.00000
28 0.5004 0.00000
29 0.6630 0.00000
30 0.9442 0.00000
31 0.9787 0.00000
32 1.1087 0.00000
33 1.4565 0.00000
34 1.5593 0.00000
35 1.7123 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2092 2.00000
2 -24.0117 2.00000
3 -23.6832 2.00000
4 -23.3467 2.00000
5 -14.1011 2.00000
6 -13.4472 2.00000
7 -12.6316 2.00000
8 -11.6011 2.00000
9 -10.5832 2.00000
10 -9.7630 2.00000
11 -9.4562 2.00000
12 -9.2920 2.00000
13 -9.0165 2.00000
14 -8.6087 2.00000
15 -8.4641 2.00000
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19 -7.1193 2.00000
20 -6.9276 2.00000
21 -6.7099 2.00000
22 -6.5624 2.00000
23 -6.3397 2.00087
24 -6.2107 2.01301
25 -5.9620 1.98957
26 0.0188 0.00000
27 0.1614 0.00000
28 0.4689 0.00000
29 0.6901 0.00000
30 0.7721 0.00000
31 1.0073 0.00000
32 1.2086 0.00000
33 1.4154 0.00000
34 1.5799 0.00000
35 1.6961 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2092 2.00000
2 -24.0117 2.00000
3 -23.6833 2.00000
4 -23.3467 2.00000
5 -14.1006 2.00000
6 -13.4473 2.00000
7 -12.6330 2.00000
8 -11.6008 2.00000
9 -10.5804 2.00000
10 -9.7622 2.00000
11 -9.4571 2.00000
12 -9.2929 2.00000
13 -9.0165 2.00000
14 -8.6084 2.00000
15 -8.4671 2.00000
16 -8.2157 2.00000
17 -7.9202 2.00000
18 -7.7281 2.00000
19 -7.1187 2.00000
20 -6.9313 2.00000
21 -6.7112 2.00000
22 -6.5631 2.00000
23 -6.3359 2.00096
24 -6.2045 2.01443
25 -5.9594 1.98314
26 0.0343 0.00000
27 0.1269 0.00000
28 0.5865 0.00000
29 0.7115 0.00000
30 0.8428 0.00000
31 1.0230 0.00000
32 1.1990 0.00000
33 1.2831 0.00000
34 1.5148 0.00000
35 1.5507 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2091 2.00000
2 -24.0116 2.00000
3 -23.6832 2.00000
4 -23.3469 2.00000
5 -14.1007 2.00000
6 -13.4470 2.00000
7 -12.6331 2.00000
8 -11.6011 2.00000
9 -10.5806 2.00000
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12 -9.2934 2.00000
13 -9.0158 2.00000
14 -8.6073 2.00000
15 -8.4677 2.00000
16 -8.2172 2.00000
17 -7.9202 2.00000
18 -7.7284 2.00000
19 -7.1174 2.00000
20 -6.9285 2.00000
21 -6.7115 2.00000
22 -6.5625 2.00000
23 -6.3357 2.00096
24 -6.2106 2.01303
25 -5.9555 1.97292
26 0.0663 0.00000
27 0.1118 0.00000
28 0.5052 0.00000
29 0.6970 0.00000
30 0.8232 0.00000
31 1.0226 0.00000
32 1.1365 0.00000
33 1.3204 0.00000
34 1.4777 0.00000
35 1.7408 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2090 2.00000
2 -24.0117 2.00000
3 -23.6831 2.00000
4 -23.3469 2.00000
5 -14.1011 2.00000
6 -13.4472 2.00000
7 -12.6318 2.00000
8 -11.6009 2.00000
9 -10.5825 2.00000
10 -9.7623 2.00000
11 -9.4579 2.00000
12 -9.2922 2.00000
13 -9.0160 2.00000
14 -8.6085 2.00000
15 -8.4636 2.00000
16 -8.2151 2.00000
17 -7.9178 2.00000
18 -7.7289 2.00000
19 -7.1211 2.00000
20 -6.9285 2.00000
21 -6.7095 2.00000
22 -6.5628 2.00000
23 -6.3413 2.00084
24 -6.2050 2.01431
25 -5.9655 1.99750
26 0.0312 0.00000
27 0.2498 0.00000
28 0.6070 0.00000
29 0.6716 0.00000
30 0.8211 0.00000
31 0.9773 0.00000
32 1.1966 0.00000
33 1.2767 0.00000
34 1.4225 0.00000
35 1.5666 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2087 2.00000
2 -24.0113 2.00000
3 -23.6828 2.00000
4 -23.3464 2.00000
5 -14.1005 2.00000
6 -13.4468 2.00000
7 -12.6329 2.00000
8 -11.6006 2.00000
9 -10.5797 2.00000
10 -9.7622 2.00000
11 -9.4576 2.00000
12 -9.2932 2.00000
13 -9.0148 2.00000
14 -8.6066 2.00000
15 -8.4668 2.00000
16 -8.2161 2.00000
17 -7.9203 2.00000
18 -7.7278 2.00000
19 -7.1189 2.00000
20 -6.9287 2.00000
21 -6.7106 2.00000
22 -6.5625 2.00000
23 -6.3367 2.00094
24 -6.2044 2.01445
25 -5.9587 1.98139
26 0.0752 0.00000
27 0.1878 0.00000
28 0.5802 0.00000
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30 0.9411 0.00000
31 1.0979 0.00000
32 1.1572 0.00000
33 1.2977 0.00000
34 1.4724 0.00000
35 1.5512 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.676 -16.757 -0.043 -0.020 0.004 0.054 0.025 -0.005
-16.757 20.562 0.055 0.025 -0.005 -0.069 -0.032 0.006
-0.043 0.055 -10.244 0.013 -0.037 12.654 -0.017 0.050
-0.020 0.025 0.013 -10.248 0.062 -0.017 12.658 -0.082
0.004 -0.005 -0.037 0.062 -10.342 0.050 -0.082 12.785
0.054 -0.069 12.654 -0.017 0.050 -15.549 0.023 -0.067
0.025 -0.032 -0.017 12.658 -0.082 0.023 -15.555 0.111
-0.005 0.006 0.050 -0.082 12.785 -0.067 0.111 -15.725
total augmentation occupancy for first ion, spin component: 1
3.013 0.574 0.151 0.068 -0.012 0.061 0.028 -0.005
0.574 0.140 0.140 0.065 -0.012 0.028 0.013 -0.002
0.151 0.140 2.269 -0.024 0.074 0.280 -0.017 0.051
0.068 0.065 -0.024 2.290 -0.124 -0.017 0.287 -0.085
-0.012 -0.012 0.074 -0.124 2.464 0.051 -0.085 0.414
0.061 0.028 0.280 -0.017 0.051 0.039 -0.005 0.014
0.028 0.013 -0.017 0.287 -0.085 -0.005 0.042 -0.024
-0.005 -0.002 0.051 -0.085 0.414 0.014 -0.024 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 5.65022 948.10646 -94.03718 -58.30342 -41.95566 -591.16960
Hartree 733.95101 1378.85214 716.04340 -58.10847 -20.32972 -425.14031
E(xc) -204.13433 -203.51865 -204.44847 0.06166 -0.03744 -0.33213
Local -1314.56225 -2881.56967 -1218.17083 123.82712 59.17017 1002.61990
n-local 17.05416 16.39777 15.93837 0.44225 -0.60555 -0.21570
augment 6.93155 6.57857 8.27183 -0.57257 0.25433 0.54337
Kinetic 744.61972 724.58460 765.84943 -7.21162 3.52604 13.52321
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9568664 -3.0357391 -3.0204013 0.1349489 0.0221669 -0.1712550
in kB -4.7374244 -4.8637924 -4.8392184 0.2162120 0.0355153 -0.2743809
external PRESSURE = -4.8134784 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.307E+02 0.179E+03 0.592E+02 0.322E+02 -.197E+03 -.674E+02 -.153E+01 0.177E+02 0.817E+01 -.244E-03 -.197E-03 0.374E-03
-.578E+02 -.407E+02 0.137E+03 0.534E+02 0.360E+02 -.152E+03 0.446E+01 0.461E+01 0.151E+02 0.305E-03 0.197E-03 -.152E-03
0.133E+02 0.488E+02 -.125E+03 0.291E+00 -.496E+02 0.133E+03 -.136E+02 0.825E+00 -.792E+01 -.442E-03 -.314E-03 0.520E-04
0.109E+03 -.159E+03 0.211E+02 -.143E+03 0.164E+03 -.366E+02 0.340E+02 -.577E+01 0.155E+02 -.763E-03 0.636E-03 0.208E-03
0.114E+03 0.133E+03 -.329E+00 -.117E+03 -.135E+03 0.134E+00 0.281E+01 0.215E+01 0.186E+00 -.521E-03 -.404E-03 0.280E-03
-.161E+03 0.642E+02 0.179E+02 0.164E+03 -.653E+02 -.172E+02 -.351E+01 0.106E+01 -.736E+00 0.696E-03 -.756E-03 0.381E-03
0.799E+02 -.260E+02 -.146E+03 -.815E+02 0.273E+02 0.149E+03 0.153E+01 -.124E+01 -.292E+01 -.297E-03 0.737E-03 -.582E-04
-.195E+02 -.144E+03 0.423E+02 0.190E+02 0.148E+03 -.424E+02 0.534E+00 -.327E+01 0.139E+00 -.163E-03 0.126E-02 0.117E-04
0.110E+02 0.431E+02 -.248E+02 -.111E+02 -.458E+02 0.265E+02 0.134E+00 0.266E+01 -.175E+01 -.626E-04 -.602E-04 0.311E-04
0.441E+02 0.127E+02 0.283E+02 -.466E+02 -.125E+02 -.303E+02 0.244E+01 -.203E+00 0.200E+01 -.265E-04 -.447E-04 0.864E-04
-.331E+02 0.281E+02 0.323E+02 0.346E+02 -.299E+02 -.345E+02 -.153E+01 0.172E+01 0.224E+01 0.620E-04 -.862E-04 -.297E-04
-.418E+02 0.712E+00 -.315E+02 0.436E+02 -.152E+00 0.340E+02 -.178E+01 -.559E+00 -.253E+01 0.733E-04 -.251E-04 0.703E-04
0.479E+02 0.285E+01 -.201E+02 -.510E+02 -.332E+01 0.206E+02 0.313E+01 0.462E+00 -.468E+00 -.363E-05 0.380E-04 0.182E-04
-.121E+02 -.116E+02 -.465E+02 0.137E+02 0.122E+02 0.492E+02 -.157E+01 -.576E+00 -.268E+01 -.300E-04 0.570E-04 0.324E-04
0.298E+02 -.233E+02 0.229E+02 -.328E+02 0.240E+02 -.237E+02 0.298E+01 -.712E+00 0.714E+00 0.198E-04 0.871E-04 0.415E-05
-.253E+02 -.269E+02 0.277E+02 0.273E+02 0.283E+02 -.297E+02 -.195E+01 -.140E+01 0.202E+01 -.264E-04 0.799E-04 -.195E-04
-.203E+02 -.288E+02 -.246E+02 0.209E+02 0.298E+02 0.274E+02 -.670E+00 -.100E+01 -.273E+01 -.330E-04 0.879E-04 0.186E-04
-.670E+02 -.648E+02 0.474E+01 0.742E+02 0.691E+02 -.583E+01 -.707E+01 -.427E+01 0.111E+01 -.437E-03 -.132E-03 0.904E-04
-----------------------------------------------------------------------------------------------
-.188E+02 -.122E+02 -.255E+02 -.426E-13 0.426E-13 0.115E-12 0.188E+02 0.122E+02 0.255E+02 -.189E-02 0.116E-02 0.140E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67048 2.46125 4.74670 -0.046530 -0.015742 0.002120
5.54118 4.76001 3.62014 0.011078 -0.046540 -0.019535
3.29563 3.79095 6.62983 -0.010952 0.026393 0.029035
2.67865 6.43863 6.24323 -0.102504 -0.091277 0.051706
3.27861 2.50025 5.61866 0.024042 0.002787 -0.008745
5.98613 3.33037 4.29189 0.002190 0.032924 -0.011931
2.61018 5.14313 7.26987 -0.001353 0.068870 -0.022439
5.33138 6.38828 3.69717 -0.001307 0.023619 -0.010644
3.21613 1.25768 6.43203 0.006446 -0.016702 -0.002551
2.12524 2.59771 4.68173 -0.005908 0.002425 -0.008438
6.69831 2.53481 3.25939 -0.003160 0.014553 0.018358
6.83389 3.60034 5.48855 0.011274 0.000268 -0.011564
1.15802 4.91810 7.48696 0.003585 -0.012407 0.001633
3.35217 5.41967 8.53095 -0.006248 0.006007 0.003489
3.92140 6.73014 3.35729 0.014454 -0.016004 -0.011077
6.25885 7.05238 2.74083 0.027942 0.014562 -0.008007
5.62932 6.88603 5.08215 -0.024523 -0.006401 -0.002493
3.51530 6.91544 6.13320 0.101475 0.012663 0.011084
-----------------------------------------------------------------------------------
total drift: 0.001054 0.010749 -0.000243
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4275916926 eV
energy without entropy= -90.4436408383 energy(sigma->0) = -90.43294141
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.975 0.005 4.216
2 1.232 2.978 0.005 4.215
3 1.235 2.978 0.004 4.217
4 1.245 2.946 0.010 4.201
5 0.671 0.958 0.308 1.936
6 0.671 0.957 0.308 1.936
7 0.674 0.960 0.300 1.934
8 0.686 0.978 0.206 1.871
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.523
User time (sec): 159.723
System time (sec): 0.800
Elapsed time (sec): 160.687
Maximum memory used (kb): 890336.
Average memory used (kb): N/A
Minor page faults: 156316
Major page faults: 0
Voluntary context switches: 3112