iterations/neb0_image05_iter39_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 22:17:13
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.470 0.227 0.484- 5 1.63 6 1.63
2 0.530 0.477 0.406- 6 1.65 8 1.67
3 0.334 0.371 0.658- 7 1.60 5 1.63
4 0.349 0.612 0.566- 18 1.11 7 1.69 8 2.08
5 0.333 0.233 0.572- 9 1.47 10 1.47 1 1.63 3 1.63
6 0.591 0.327 0.440- 12 1.48 11 1.49 1 1.63 2 1.65
7 0.284 0.520 0.692- 14 1.48 13 1.49 3 1.60 4 1.69
8 0.502 0.640 0.427- 17 1.49 16 1.52 2 1.67 15 1.71 4 2.08
9 0.331 0.118 0.663- 5 1.47
10 0.216 0.233 0.483- 5 1.47
11 0.659 0.255 0.329- 6 1.49
12 0.690 0.333 0.550- 6 1.48
13 0.135 0.529 0.697- 7 1.49
14 0.341 0.566 0.821- 7 1.48
15 0.383 0.764 0.425- 8 1.71
16 0.537 0.685 0.286- 8 1.52
17 0.594 0.686 0.534- 8 1.49
18 0.330 0.699 0.499- 4 1.11
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)
0.469602090 0.227007780 0.483638720
0.530474680 0.476645450 0.406175410
0.334333100 0.371198810 0.658282760
0.348817750 0.611680690 0.565922200
0.332853320 0.232747750 0.571587060
0.591394460 0.326956160 0.440121400
0.284023640 0.519622510 0.692058590
0.501638760 0.640266680 0.427032130
0.330848770 0.117842990 0.662744880
0.215895970 0.232685840 0.482543330
0.658919050 0.255052960 0.328502300
0.690373230 0.333384950 0.550280430
0.134871620 0.528636600 0.696566180
0.341432580 0.565690820 0.820940890
0.383178890 0.763840020 0.425412450
0.537052490 0.684635870 0.285696780
0.594204280 0.685614170 0.534218220
0.330171440 0.699007900 0.499334220
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)
0.46960209 0.22700778 0.48363872
0.53047468 0.47664545 0.40617541
0.33433310 0.37119881 0.65828276
0.34881775 0.61168069 0.56592220
0.33285332 0.23274775 0.57158706
0.59139446 0.32695616 0.44012140
0.28402364 0.51962251 0.69205859
0.50163876 0.64026668 0.42703213
0.33084877 0.11784299 0.66274488
0.21589597 0.23268584 0.48254333
0.65891905 0.25505296 0.32850230
0.69037323 0.33338495 0.55028043
0.13487162 0.52863660 0.69656618
0.34143258 0.56569082 0.82094089
0.38317889 0.76384002 0.42541245
0.53705249 0.68463587 0.28569678
0.59420428 0.68561417 0.53421822
0.33017144 0.69900790 0.49933422
position of ions in cartesian coordinates (Angst):
4.69602090 2.27007780 4.83638720
5.30474680 4.76645450 4.06175410
3.34333100 3.71198810 6.58282760
3.48817750 6.11680690 5.65922200
3.32853320 2.32747750 5.71587060
5.91394460 3.26956160 4.40121400
2.84023640 5.19622510 6.92058590
5.01638760 6.40266680 4.27032130
3.30848770 1.17842990 6.62744880
2.15895970 2.32685840 4.82543330
6.58919050 2.55052960 3.28502300
6.90373230 3.33384950 5.50280430
1.34871620 5.28636600 6.96566180
3.41432580 5.65690820 8.20940890
3.83178890 7.63840020 4.25412450
5.37052490 6.84635870 2.85696780
5.94204280 6.85614170 5.34218220
3.30171440 6.99007900 4.99334220
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1348
Maximum index for augmentation-charges 4069 (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) : 0.3725245E+03 (-0.1431123E+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 = 1128.33194767
-Hartree energ DENC = -2921.16584796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.62055732
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00030976
eigenvalues EBANDS = -267.98666844
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 372.52449682 eV
energy without entropy = 372.52480658 energy(sigma->0) = 372.52460007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3681235E+03 (-0.3566458E+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 = 1128.33194767
-Hartree energ DENC = -2921.16584796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.62055732
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00296792
eigenvalues EBANDS = -636.11342110
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.40102184 eV
energy without entropy = 4.39805393 energy(sigma->0) = 4.40003254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.9776810E+02 (-0.9738870E+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 = 1128.33194767
-Hartree energ DENC = -2921.16584796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.62055732
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01188589
eigenvalues EBANDS = -733.89043684
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.36707592 eV
energy without entropy = -93.37896182 energy(sigma->0) = -93.37103789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4950660E+01 (-0.4935703E+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 = 1128.33194767
-Hartree energ DENC = -2921.16584796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.62055732
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01160692
eigenvalues EBANDS = -738.84081759
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.31773564 eV
energy without entropy = -98.32934256 energy(sigma->0) = -98.32160462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1055817E+00 (-0.1055434E+00)
number of electron 49.9999961 magnetization
augmentation part 2.6753326 magnetization
Broyden mixing:
rms(total) = 0.22066E+01 rms(broyden)= 0.22057E+01
rms(prec ) = 0.27065E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.33194767
-Hartree energ DENC = -2921.16584796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.62055732
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01160550
eigenvalues EBANDS = -738.94639789
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.42331737 eV
energy without entropy = -98.43492286 energy(sigma->0) = -98.42718586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8340719E+01 (-0.2956886E+01)
number of electron 49.9999967 magnetization
augmentation part 2.1137433 magnetization
Broyden mixing:
rms(total) = 0.11432E+01 rms(broyden)= 0.11429E+01
rms(prec ) = 0.12764E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1753
1.1753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.33194767
-Hartree energ DENC = -3022.12114137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.15986154
PAW double counting = 3087.26291328 -3025.61225743
entropy T*S EENTRO = 0.01217621
eigenvalues EBANDS = -634.75124962
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.08259852 eV
energy without entropy = -90.09477473 energy(sigma->0) = -90.08665726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8357232E+00 (-0.1654659E+00)
number of electron 49.9999969 magnetization
augmentation part 2.0303237 magnetization
Broyden mixing:
rms(total) = 0.47080E+00 rms(broyden)= 0.47074E+00
rms(prec ) = 0.57707E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2662
1.1052 1.4272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.33194767
-Hartree energ DENC = -3047.22122381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.15087601
PAW double counting = 4666.89643320 -4605.34942273
entropy T*S EENTRO = 0.01254159
eigenvalues EBANDS = -610.70317849
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.24687537 eV
energy without entropy = -89.25941696 energy(sigma->0) = -89.25105590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3789162E+00 (-0.5764818E-01)
number of electron 49.9999969 magnetization
augmentation part 2.0505807 magnetization
Broyden mixing:
rms(total) = 0.16517E+00 rms(broyden)= 0.16515E+00
rms(prec ) = 0.22771E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4503
2.1555 1.0977 1.0977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.33194767
-Hartree energ DENC = -3063.06388843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.39243779
PAW double counting = 5377.51674427 -5315.97139165
entropy T*S EENTRO = 0.01249775
eigenvalues EBANDS = -595.72145775
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.86795916 eV
energy without entropy = -88.88045691 energy(sigma->0) = -88.87212508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9012479E-01 (-0.1364800E-01)
number of electron 49.9999969 magnetization
augmentation part 2.0509999 magnetization
Broyden mixing:
rms(total) = 0.45406E-01 rms(broyden)= 0.45382E-01
rms(prec ) = 0.90402E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4365
2.3100 1.0808 1.0808 1.2742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.33194767
-Hartree energ DENC = -3079.14860141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36396788
PAW double counting = 5660.84093956 -5599.35027325
entropy T*S EENTRO = 0.01234334
eigenvalues EBANDS = -580.46330937
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.77783437 eV
energy without entropy = -88.79017771 energy(sigma->0) = -88.78194882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.9816944E-02 (-0.2424581E-02)
number of electron 49.9999969 magnetization
augmentation part 2.0442848 magnetization
Broyden mixing:
rms(total) = 0.28939E-01 rms(broyden)= 0.28932E-01
rms(prec ) = 0.60218E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5813
2.3477 2.3477 0.9475 1.1318 1.1318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.33194767
-Hartree energ DENC = -3085.98428764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63951868
PAW double counting = 5686.00472033 -5624.52179191
entropy T*S EENTRO = 0.01236672
eigenvalues EBANDS = -573.88564248
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.76801743 eV
energy without entropy = -88.78038415 energy(sigma->0) = -88.77213967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.2298715E-02 (-0.1328110E-02)
number of electron 49.9999969 magnetization
augmentation part 2.0483348 magnetization
Broyden mixing:
rms(total) = 0.16472E-01 rms(broyden)= 0.16462E-01
rms(prec ) = 0.35108E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4785
2.3682 2.3682 0.9797 0.9797 1.0875 1.0875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.33194767
-Hartree energ DENC = -3090.30977656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70413046
PAW double counting = 5630.13352801 -5568.61537430
entropy T*S EENTRO = 0.01249349
eigenvalues EBANDS = -569.66241611
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.77031614 eV
energy without entropy = -88.78280963 energy(sigma->0) = -88.77448064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.1649741E-02 (-0.2925081E-03)
number of electron 49.9999970 magnetization
augmentation part 2.0448894 magnetization
Broyden mixing:
rms(total) = 0.10715E-01 rms(broyden)= 0.10712E-01
rms(prec ) = 0.25430E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5528
2.8344 2.4181 1.2845 1.2845 0.8955 1.0763 1.0763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.33194767
-Hartree energ DENC = -3092.30314642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77067961
PAW double counting = 5638.66978996 -5577.15514369
entropy T*S EENTRO = 0.01240796
eigenvalues EBANDS = -567.73365217
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.77196588 eV
energy without entropy = -88.78437384 energy(sigma->0) = -88.77610187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.4527378E-02 (-0.4480449E-03)
number of electron 49.9999969 magnetization
augmentation part 2.0470662 magnetization
Broyden mixing:
rms(total) = 0.10793E-01 rms(broyden)= 0.10786E-01
rms(prec ) = 0.17609E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5506
3.1509 2.4779 1.7700 0.9079 1.0951 1.0951 0.9539 0.9539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.33194767
-Hartree energ DENC = -3094.19279917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78178125
PAW double counting = 5622.68309624 -5561.15293898
entropy T*S EENTRO = 0.01231646
eigenvalues EBANDS = -565.87504792
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.77649326 eV
energy without entropy = -88.78880972 energy(sigma->0) = -88.78059875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.2197526E-02 (-0.6715350E-04)
number of electron 49.9999970 magnetization
augmentation part 2.0462286 magnetization
Broyden mixing:
rms(total) = 0.59643E-02 rms(broyden)= 0.59636E-02
rms(prec ) = 0.10616E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6633
4.0248 2.6588 2.0686 1.1310 1.1310 1.0862 1.0862 0.8914 0.8914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.33194767
-Hartree energ DENC = -3095.04465380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79404148
PAW double counting = 5623.24732344 -5561.71787283
entropy T*S EENTRO = 0.01236827
eigenvalues EBANDS = -565.03699622
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.77869079 eV
energy without entropy = -88.79105906 energy(sigma->0) = -88.78281354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3035608E-02 (-0.1811164E-03)
number of electron 49.9999970 magnetization
augmentation part 2.0452549 magnetization
Broyden mixing:
rms(total) = 0.57259E-02 rms(broyden)= 0.57192E-02
rms(prec ) = 0.84143E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7824
5.4045 2.7070 2.2216 1.4043 1.0280 1.0280 1.0831 1.0831 0.9416 0.9228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.33194767
-Hartree energ DENC = -3095.71983569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80046011
PAW double counting = 5624.56923873 -5563.04078216
entropy T*S EENTRO = 0.01242173
eigenvalues EBANDS = -564.37032799
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.78172639 eV
energy without entropy = -88.79414813 energy(sigma->0) = -88.78586697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.1805514E-02 (-0.5036428E-04)
number of electron 49.9999970 magnetization
augmentation part 2.0455254 magnetization
Broyden mixing:
rms(total) = 0.23328E-02 rms(broyden)= 0.23310E-02
rms(prec ) = 0.37534E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7191
5.5555 2.6126 2.4065 1.0077 1.0077 1.0360 1.0360 1.2108 1.2108 1.0300
0.7965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.33194767
-Hartree energ DENC = -3095.81556612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79530389
PAW double counting = 5625.31476925 -5563.78572177
entropy T*S EENTRO = 0.01236979
eigenvalues EBANDS = -564.27178581
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.78353191 eV
energy without entropy = -88.79590170 energy(sigma->0) = -88.78765517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.8555638E-03 (-0.1765209E-04)
number of electron 49.9999970 magnetization
augmentation part 2.0453943 magnetization
Broyden mixing:
rms(total) = 0.16905E-02 rms(broyden)= 0.16892E-02
rms(prec ) = 0.27370E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8633
6.6282 2.9659 2.5660 2.0084 0.9940 0.9940 1.1519 1.1519 1.0262 1.0262
0.9232 0.9232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.33194767
-Hartree energ DENC = -3095.90992701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79739426
PAW double counting = 5627.58873934 -5566.06039120
entropy T*S EENTRO = 0.01237117
eigenvalues EBANDS = -564.17967290
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.78438747 eV
energy without entropy = -88.79675864 energy(sigma->0) = -88.78851119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.8530795E-03 (-0.1217222E-04)
number of electron 49.9999970 magnetization
augmentation part 2.0457810 magnetization
Broyden mixing:
rms(total) = 0.10940E-02 rms(broyden)= 0.10934E-02
rms(prec ) = 0.15739E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8575
6.9060 3.3300 2.5675 2.1343 1.2684 0.9898 0.9898 1.0746 1.0746 0.8902
0.8902 1.0161 1.0161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.33194767
-Hartree energ DENC = -3095.82280747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78947521
PAW double counting = 5626.13591062 -5564.60686293
entropy T*S EENTRO = 0.01237684
eigenvalues EBANDS = -564.26043169
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.78524055 eV
energy without entropy = -88.79761739 energy(sigma->0) = -88.78936616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 541
total energy-change (2. order) :-0.1818214E-03 (-0.2100320E-05)
number of electron 49.9999970 magnetization
augmentation part 2.0457628 magnetization
Broyden mixing:
rms(total) = 0.58484E-03 rms(broyden)= 0.58453E-03
rms(prec ) = 0.86353E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9180
7.2860 3.8654 2.6263 2.3153 1.6341 0.9889 0.9889 1.1707 1.1707 1.0573
1.0573 0.9054 0.9054 0.8799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.33194767
-Hartree energ DENC = -3095.82862468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78970274
PAW double counting = 5626.26145694 -5564.73245376
entropy T*S EENTRO = 0.01237848
eigenvalues EBANDS = -564.25498096
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.78542237 eV
energy without entropy = -88.79780085 energy(sigma->0) = -88.78954853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 473
total energy-change (2. order) :-0.1459930E-03 (-0.2461999E-05)
number of electron 49.9999970 magnetization
augmentation part 2.0456585 magnetization
Broyden mixing:
rms(total) = 0.43147E-03 rms(broyden)= 0.43102E-03
rms(prec ) = 0.57756E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8946
7.4596 4.0994 2.5205 2.4522 1.7736 0.9877 0.9877 1.0735 1.0735 1.0855
1.0855 1.0194 1.0194 0.8911 0.8911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.33194767
-Hartree energ DENC = -3095.81954076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78968463
PAW double counting = 5626.39591721 -5564.86688206
entropy T*S EENTRO = 0.01237273
eigenvalues EBANDS = -564.26421898
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.78556837 eV
energy without entropy = -88.79794109 energy(sigma->0) = -88.78969261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.3189258E-04 (-0.5511331E-06)
number of electron 49.9999970 magnetization
augmentation part 2.0456606 magnetization
Broyden mixing:
rms(total) = 0.37008E-03 rms(broyden)= 0.36996E-03
rms(prec ) = 0.48396E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9368
7.7502 4.5188 2.6178 2.6178 1.8366 1.1972 1.1972 0.9966 0.9966 1.4130
1.0905 1.0905 0.9382 0.9382 0.9372 0.8519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.33194767
-Hartree energ DENC = -3095.80841058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78926076
PAW double counting = 5626.16808294 -5564.63899269
entropy T*S EENTRO = 0.01237175
eigenvalues EBANDS = -564.27501129
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.78560026 eV
energy without entropy = -88.79797201 energy(sigma->0) = -88.78972417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 406
total energy-change (2. order) :-0.2886407E-04 (-0.4647902E-06)
number of electron 49.9999970 magnetization
augmentation part 2.0456939 magnetization
Broyden mixing:
rms(total) = 0.17842E-03 rms(broyden)= 0.17827E-03
rms(prec ) = 0.23688E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9519
7.8804 4.8613 2.9077 2.5146 2.0395 1.7047 1.0050 1.0050 1.1271 1.1271
1.1229 1.1229 1.0277 1.0277 0.9403 0.8844 0.8844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.33194767
-Hartree energ DENC = -3095.80399351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78906108
PAW double counting = 5625.85798968 -5564.32887690
entropy T*S EENTRO = 0.01237456
eigenvalues EBANDS = -564.27928289
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.78562912 eV
energy without entropy = -88.79800368 energy(sigma->0) = -88.78975398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.7973691E-05 (-0.2724042E-06)
number of electron 49.9999970 magnetization
augmentation part 2.0456939 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1128.33194767
-Hartree energ DENC = -3095.81290803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78954558
PAW double counting = 5625.99610288 -5564.46709400
entropy T*S EENTRO = 0.01237641
eigenvalues EBANDS = -564.27075881
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.78563710 eV
energy without entropy = -88.79801351 energy(sigma->0) = -88.78976257
--------------------------------------------------------------------------------------------------------
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 -79.5763 2 -79.4243 3 -79.9069 4 -79.8834 5 -93.0706
6 -92.9702 7 -93.3133 8 -93.3277 9 -39.7680 10 -39.7456
11 -39.4935 12 -39.4389 13 -39.9145 14 -39.8386 15 -39.6003
16 -39.0950 17 -39.5639 18 -42.6180
E-fermi : -5.3415 XC(G=0): -2.5901 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4288 2.00000
2 -23.8411 2.00000
3 -23.6764 2.00000
4 -23.1444 2.00000
5 -14.6250 2.00000
6 -13.4096 2.00000
7 -13.2162 2.00000
8 -11.5256 2.00000
9 -10.5258 2.00000
10 -10.0176 2.00000
11 -9.5431 2.00000
12 -9.3747 2.00000
13 -9.0311 2.00000
14 -8.8550 2.00000
15 -8.4015 2.00000
16 -8.2304 2.00000
17 -7.9714 2.00000
18 -7.3581 2.00000
19 -7.2965 2.00000
20 -6.9317 2.00000
21 -6.8696 2.00000
22 -6.2918 2.00000
23 -6.2109 2.00000
24 -5.8406 2.00236
25 -5.5058 1.99064
26 -0.4188 -0.00000
27 0.0590 0.00000
28 0.3786 0.00000
29 0.6656 0.00000
30 0.7911 0.00000
31 0.9974 0.00000
32 1.3618 0.00000
33 1.5846 0.00000
34 1.6262 0.00000
35 1.6612 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.4293 2.00000
2 -23.8416 2.00000
3 -23.6768 2.00000
4 -23.1449 2.00000
5 -14.6252 2.00000
6 -13.4100 2.00000
7 -13.2164 2.00000
8 -11.5263 2.00000
9 -10.5244 2.00000
10 -10.0192 2.00000
11 -9.5433 2.00000
12 -9.3758 2.00000
13 -9.0319 2.00000
14 -8.8540 2.00000
15 -8.4016 2.00000
16 -8.2310 2.00000
17 -7.9729 2.00000
18 -7.3590 2.00000
19 -7.2973 2.00000
20 -6.9339 2.00000
21 -6.8708 2.00000
22 -6.2896 2.00000
23 -6.2122 2.00000
24 -5.8440 2.00219
25 -5.5070 1.99359
26 -0.3917 -0.00000
27 0.2221 0.00000
28 0.4037 0.00000
29 0.5987 0.00000
30 0.6864 0.00000
31 0.9807 0.00000
32 1.1080 0.00000
33 1.4790 0.00000
34 1.5850 0.00000
35 1.7413 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4293 2.00000
2 -23.8415 2.00000
3 -23.6769 2.00000
4 -23.1450 2.00000
5 -14.6242 2.00000
6 -13.4123 2.00000
7 -13.2164 2.00000
8 -11.5242 2.00000
9 -10.5210 2.00000
10 -10.0181 2.00000
11 -9.5471 2.00000
12 -9.3847 2.00000
13 -9.0319 2.00000
14 -8.8533 2.00000
15 -8.4013 2.00000
16 -8.2306 2.00000
17 -7.9723 2.00000
18 -7.3533 2.00000
19 -7.2962 2.00000
20 -6.9302 2.00000
21 -6.8647 2.00000
22 -6.2928 2.00000
23 -6.2075 2.00000
24 -5.8514 2.00185
25 -5.5123 2.00519
26 -0.3843 -0.00000
27 0.0816 0.00000
28 0.3441 0.00000
29 0.6731 0.00000
30 0.9435 0.00000
31 1.0057 0.00000
32 1.2848 0.00000
33 1.3316 0.00000
34 1.5154 0.00000
35 1.6248 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4293 2.00000
2 -23.8415 2.00000
3 -23.6768 2.00000
4 -23.1449 2.00000
5 -14.6252 2.00000
6 -13.4099 2.00000
7 -13.2163 2.00000
8 -11.5262 2.00000
9 -10.5255 2.00000
10 -10.0181 2.00000
11 -9.5436 2.00000
12 -9.3751 2.00000
13 -9.0330 2.00000
14 -8.8551 2.00000
15 -8.4011 2.00000
16 -8.2317 2.00000
17 -7.9723 2.00000
18 -7.3594 2.00000
19 -7.2970 2.00000
20 -6.9324 2.00000
21 -6.8692 2.00000
22 -6.2934 2.00000
23 -6.2124 2.00000
24 -5.8409 2.00235
25 -5.5057 1.99039
26 -0.4117 -0.00000
27 0.1580 0.00000
28 0.3736 0.00000
29 0.5813 0.00000
30 0.8353 0.00000
31 1.0230 0.00000
32 1.1974 0.00000
33 1.4188 0.00000
34 1.5946 0.00000
35 1.7323 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.4293 2.00000
2 -23.8415 2.00000
3 -23.6768 2.00000
4 -23.1449 2.00000
5 -14.6242 2.00000
6 -13.4124 2.00000
7 -13.2164 2.00000
8 -11.5241 2.00000
9 -10.5195 2.00000
10 -10.0191 2.00000
11 -9.5468 2.00000
12 -9.3853 2.00000
13 -9.0322 2.00000
14 -8.8520 2.00000
15 -8.4009 2.00000
16 -8.2307 2.00000
17 -7.9731 2.00000
18 -7.3531 2.00000
19 -7.2960 2.00000
20 -6.9315 2.00000
21 -6.8652 2.00000
22 -6.2899 2.00000
23 -6.2080 2.00000
24 -5.8542 2.00174
25 -5.5126 2.00578
26 -0.3617 -0.00000
27 0.2077 0.00000
28 0.4327 0.00000
29 0.6132 0.00000
30 0.8122 0.00000
31 1.0163 0.00000
32 1.1550 0.00000
33 1.3726 0.00000
34 1.4321 0.00000
35 1.5075 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4292 2.00000
2 -23.8416 2.00000
3 -23.6769 2.00000
4 -23.1449 2.00000
5 -14.6243 2.00000
6 -13.4122 2.00000
7 -13.2163 2.00000
8 -11.5241 2.00000
9 -10.5205 2.00000
10 -10.0180 2.00000
11 -9.5470 2.00000
12 -9.3846 2.00000
13 -9.0332 2.00000
14 -8.8531 2.00000
15 -8.4003 2.00000
16 -8.2315 2.00000
17 -7.9722 2.00000
18 -7.3537 2.00000
19 -7.2956 2.00000
20 -6.9301 2.00000
21 -6.8635 2.00000
22 -6.2937 2.00000
23 -6.2083 2.00000
24 -5.8512 2.00186
25 -5.5114 2.00323
26 -0.3944 -0.00000
27 0.1212 0.00000
28 0.4749 0.00000
29 0.6717 0.00000
30 0.9234 0.00000
31 0.9940 0.00000
32 1.1439 0.00000
33 1.3623 0.00000
34 1.3937 0.00000
35 1.6423 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.4293 2.00000
2 -23.8415 2.00000
3 -23.6768 2.00000
4 -23.1449 2.00000
5 -14.6252 2.00000
6 -13.4100 2.00000
7 -13.2163 2.00000
8 -11.5264 2.00000
9 -10.5239 2.00000
10 -10.0191 2.00000
11 -9.5433 2.00000
12 -9.3758 2.00000
13 -9.0333 2.00000
14 -8.8535 2.00000
15 -8.4007 2.00000
16 -8.2318 2.00000
17 -7.9733 2.00000
18 -7.3592 2.00000
19 -7.2969 2.00000
20 -6.9337 2.00000
21 -6.8693 2.00000
22 -6.2907 2.00000
23 -6.2128 2.00000
24 -5.8437 2.00221
25 -5.5061 1.99151
26 -0.4015 -0.00000
27 0.3048 0.00000
28 0.4112 0.00000
29 0.6180 0.00000
30 0.7682 0.00000
31 0.9486 0.00000
32 1.1986 0.00000
33 1.3680 0.00000
34 1.5155 0.00000
35 1.6320 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.4289 2.00000
2 -23.8412 2.00000
3 -23.6765 2.00000
4 -23.1445 2.00000
5 -14.6241 2.00000
6 -13.4121 2.00000
7 -13.2161 2.00000
8 -11.5238 2.00000
9 -10.5188 2.00000
10 -10.0188 2.00000
11 -9.5465 2.00000
12 -9.3849 2.00000
13 -9.0334 2.00000
14 -8.8513 2.00000
15 -8.3997 2.00000
16 -8.2311 2.00000
17 -7.9727 2.00000
18 -7.3529 2.00000
19 -7.2951 2.00000
20 -6.9307 2.00000
21 -6.8634 2.00000
22 -6.2905 2.00000
23 -6.2080 2.00000
24 -5.8532 2.00177
25 -5.5114 2.00333
26 -0.3816 -0.00000
27 0.2349 0.00000
28 0.5326 0.00000
29 0.6162 0.00000
30 0.8889 0.00000
31 1.0787 0.00000
32 1.2100 0.00000
33 1.2780 0.00000
34 1.3657 0.00000
35 1.5980 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
13.659 -16.734 -0.050 -0.023 0.009 0.063 0.028 -0.012
-16.734 20.532 0.063 0.029 -0.012 -0.080 -0.036 0.015
-0.050 0.063 -10.232 0.014 -0.041 12.635 -0.019 0.054
-0.023 0.029 0.014 -10.228 0.061 -0.019 12.629 -0.082
0.009 -0.012 -0.041 0.061 -10.315 0.054 -0.082 12.746
0.063 -0.080 12.635 -0.019 0.054 -15.521 0.025 -0.073
0.028 -0.036 -0.019 12.629 -0.082 0.025 -15.514 0.110
-0.012 0.015 0.054 -0.082 12.746 -0.073 0.110 -15.670
total augmentation occupancy for first ion, spin component: 1
3.029 0.582 0.178 0.078 -0.032 0.072 0.032 -0.013
0.582 0.145 0.162 0.072 -0.030 0.033 0.014 -0.006
0.178 0.162 2.296 -0.026 0.077 0.295 -0.019 0.054
0.078 0.072 -0.026 2.303 -0.126 -0.019 0.292 -0.083
-0.032 -0.030 0.077 -0.126 2.465 0.054 -0.084 0.407
0.072 0.033 0.295 -0.019 0.054 0.043 -0.005 0.015
0.032 0.014 -0.019 0.292 -0.084 -0.005 0.043 -0.023
-0.013 -0.006 0.054 -0.083 0.407 0.015 -0.023 0.075
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -15.48570 1318.90919 -175.09367 -91.18369 -79.32327 -718.25595
Hartree 739.13026 1715.34397 641.34100 -54.40252 -47.89305 -492.36059
E(xc) -204.31134 -203.42218 -204.39816 -0.06375 -0.38933 -0.71349
Local -1306.02567 -3584.63891 -1058.46921 141.12347 121.12436 1193.75029
n-local 14.11918 15.11654 15.83661 -1.77390 1.84239 1.50081
augment 7.83155 6.49424 7.83414 0.52282 0.13670 0.47365
Kinetic 754.75977 721.97233 762.48581 7.67596 4.83079 15.51384
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.4488861 -2.6917705 -2.9304177 1.8983838 0.3285989 -0.0914389
in kB -3.9235498 -4.3126937 -4.6950488 3.0415476 0.5264737 -0.1465013
external PRESSURE = -4.3104308 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
-----------------------------------------------------------------------------------------------
-.454E+02 0.206E+03 0.699E+02 0.492E+02 -.226E+03 -.791E+02 -.396E+01 0.201E+02 0.913E+01 0.666E-04 -.540E-03 -.312E-03
-.842E+02 -.362E+02 0.151E+03 0.792E+02 0.359E+02 -.162E+03 0.499E+01 -.755E-02 0.110E+02 0.288E-03 0.213E-04 -.449E-04
0.535E+02 0.667E+02 -.167E+03 -.419E+02 -.710E+02 0.177E+03 -.115E+02 0.351E+01 -.889E+01 -.256E-03 -.168E-03 -.171E-03
0.729E+02 -.138E+03 -.310E+02 -.639E+02 0.136E+03 0.282E+02 -.947E+01 0.139E+01 0.268E+01 0.102E-03 0.297E-03 -.129E-04
0.123E+03 0.148E+03 -.193E+02 -.125E+03 -.150E+03 0.187E+02 0.201E+01 0.230E+01 0.547E+00 0.524E-03 -.448E-03 -.576E-03
-.176E+03 0.573E+02 0.500E+02 0.179E+03 -.599E+02 -.485E+02 -.357E+01 0.289E+01 -.148E+01 -.178E-03 -.106E-02 0.190E-03
0.116E+03 -.764E+02 -.151E+03 -.117E+03 0.760E+02 0.153E+03 0.147E+01 0.152E+01 -.314E+01 -.153E-03 0.276E-03 0.154E-03
-.463E+02 -.146E+03 0.659E+02 0.573E+02 0.150E+03 -.688E+02 -.106E+02 -.420E+01 0.268E+01 0.176E-04 0.782E-03 -.750E-04
0.107E+02 0.420E+02 -.306E+02 -.108E+02 -.448E+02 0.329E+02 0.301E-01 0.260E+01 -.205E+01 -.142E-04 -.582E-04 -.459E-04
0.469E+02 0.167E+02 0.264E+02 -.498E+02 -.168E+02 -.286E+02 0.259E+01 0.106E-01 0.199E+01 -.357E-05 -.537E-04 -.103E-04
-.332E+02 0.241E+02 0.372E+02 0.345E+02 -.254E+02 -.397E+02 -.146E+01 0.161E+01 0.230E+01 0.245E-04 -.668E-04 0.372E-05
-.472E+02 0.615E+01 -.274E+02 0.493E+02 -.584E+01 0.300E+02 -.214E+01 -.836E-01 -.234E+01 0.333E-04 -.444E-04 -.308E-04
0.506E+02 -.909E+01 -.151E+02 -.536E+02 0.933E+01 0.151E+02 0.313E+01 -.173E+00 -.128E+00 -.441E-04 0.106E-04 0.320E-04
-.569E+01 -.189E+02 -.498E+02 0.700E+01 0.199E+02 0.526E+02 -.125E+01 -.101E+01 -.280E+01 -.468E-05 0.551E-04 0.511E-04
0.116E+02 -.439E+02 0.245E+02 -.117E+02 0.456E+02 -.257E+02 0.512E+00 -.202E+01 0.837E+00 0.614E-04 0.658E-04 -.277E-04
-.140E+02 -.250E+02 0.429E+02 0.147E+02 0.257E+02 -.452E+02 -.655E+00 -.847E+00 0.270E+01 0.249E-04 0.966E-04 -.369E-05
-.398E+02 -.293E+02 -.226E+02 0.417E+02 0.305E+02 0.248E+02 -.195E+01 -.913E+00 -.231E+01 -.217E-04 0.707E-04 -.371E-04
0.369E+02 -.686E+02 0.340E+02 -.384E+02 0.709E+02 -.348E+02 0.130E+01 -.266E+01 0.168E+01 0.277E-04 0.102E-03 -.375E-04
-----------------------------------------------------------------------------------------------
0.305E+02 -.241E+02 -.124E+02 0.711E-14 0.142E-13 0.213E-13 -.305E+02 0.241E+02 0.124E+02 0.493E-03 -.658E-03 -.954E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69602 2.27008 4.83639 -0.088642 -0.314950 -0.099990
5.30475 4.76645 4.06175 -0.084656 -0.244625 -0.000705
3.34333 3.71199 6.58283 0.042513 -0.764727 0.447986
3.48818 6.11681 5.65922 -0.435935 -0.062810 -0.106719
3.32853 2.32748 5.71587 0.033711 -0.016168 -0.039298
5.91394 3.26956 4.40121 0.098946 0.327552 -0.051540
2.84024 5.19623 6.92059 0.040790 1.021004 -0.433950
5.01639 6.40267 4.27032 0.362547 0.204632 -0.206721
3.30849 1.17843 6.62745 -0.011829 -0.255192 0.246509
2.15896 2.32686 4.82543 -0.294169 -0.007880 -0.222194
6.58919 2.55053 3.28502 -0.138366 0.368414 -0.272174
6.90373 3.33385 5.50280 0.039685 0.231760 0.207668
1.34872 5.28637 6.96566 0.090431 0.065948 -0.147138
3.41433 5.65691 8.20941 0.060007 -0.024945 0.009888
3.83179 7.63840 4.25412 0.367056 -0.320380 -0.405193
5.37052 6.84636 2.85697 0.011956 -0.125789 0.376807
5.94204 6.85614 5.34218 0.018486 0.265628 -0.198191
3.30171 6.99008 4.99334 -0.112530 -0.347472 0.894955
-----------------------------------------------------------------------------------
total drift: 0.002524 -0.004141 0.011299
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -88.7856370956 eV
energy without entropy= -88.7980135085 energy(sigma->0) = -88.78976257
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.238 2.982 0.006 4.226
2 1.232 2.964 0.004 4.201
3 1.233 3.002 0.005 4.240
4 1.248 2.924 0.006 4.177
5 0.677 0.980 0.321 1.978
6 0.669 0.956 0.308 1.933
7 0.675 0.959 0.301 1.935
8 0.662 0.865 0.224 1.751
9 0.155 0.001 0.000 0.156
10 0.155 0.001 0.000 0.155
11 0.152 0.001 0.000 0.153
12 0.154 0.001 0.000 0.154
13 0.151 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.148 0.001 0.000 0.148
16 0.148 0.001 0.000 0.149
17 0.151 0.001 0.000 0.152
18 0.119 0.005 0.000 0.124
--------------------------------------------------
tot 9.12 15.64 1.17 25.94
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 164.902
User time (sec): 163.651
System time (sec): 1.251
Elapsed time (sec): 165.239
Maximum memory used (kb): 895248.
Average memory used (kb): N/A
Minor page faults: 143447
Major page faults: 0
Voluntary context switches: 4607