iterations/neb0_image03_iter33_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 22:00:13
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 0.233 0.480- 5 1.63 6 1.64
2 0.533 0.476 0.386- 6 1.64 8 1.66
3 0.333 0.377 0.659- 7 1.63 5 1.64
4 0.312 0.623 0.586- 18 1.00 7 1.61
5 0.332 0.240 0.568- 10 1.48 9 1.49 1 1.63 3 1.64
6 0.593 0.331 0.434- 11 1.48 12 1.48 2 1.64 1 1.64
7 0.275 0.522 0.706- 13 1.49 14 1.50 4 1.61 3 1.63
8 0.526 0.642 0.389- 15 1.49 16 1.49 17 1.49 2 1.66
9 0.327 0.121 0.656- 5 1.49
10 0.215 0.241 0.476- 5 1.48
11 0.663 0.254 0.329- 6 1.48
12 0.687 0.340 0.549- 6 1.48
13 0.127 0.512 0.719- 7 1.49
14 0.341 0.555 0.836- 7 1.50
15 0.390 0.701 0.380- 8 1.49
16 0.594 0.696 0.268- 8 1.49
17 0.578 0.685 0.522- 8 1.49
18 0.316 0.723 0.589- 4 1.00
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)
0.469562840 0.233266610 0.479999660
0.532907630 0.476209900 0.386123950
0.332934420 0.376660420 0.658985470
0.311886620 0.622811130 0.585658400
0.332044750 0.240470770 0.567842150
0.592986430 0.331362490 0.434215350
0.274918080 0.521897920 0.705551210
0.525991780 0.642127240 0.388812470
0.327060120 0.120627800 0.655687430
0.215398360 0.241257460 0.476440030
0.662866330 0.254007520 0.328814730
0.686838470 0.340291010 0.548743940
0.126962540 0.512128040 0.719149160
0.340516940 0.555275520 0.835959850
0.389587420 0.700631870 0.379792960
0.594222000 0.696028740 0.267882190
0.577541530 0.684539220 0.522030210
0.315859870 0.722924310 0.589368820
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)
0.46956284 0.23326661 0.47999966
0.53290763 0.47620990 0.38612395
0.33293442 0.37666042 0.65898547
0.31188662 0.62281113 0.58565840
0.33204475 0.24047077 0.56784215
0.59298643 0.33136249 0.43421535
0.27491808 0.52189792 0.70555121
0.52599178 0.64212724 0.38881247
0.32706012 0.12062780 0.65568743
0.21539836 0.24125746 0.47644003
0.66286633 0.25400752 0.32881473
0.68683847 0.34029101 0.54874394
0.12696254 0.51212804 0.71914916
0.34051694 0.55527552 0.83595985
0.38958742 0.70063187 0.37979296
0.59422200 0.69602874 0.26788219
0.57754153 0.68453922 0.52203021
0.31585987 0.72292431 0.58936882
position of ions in cartesian coordinates (Angst):
4.69562840 2.33266610 4.79999660
5.32907630 4.76209900 3.86123950
3.32934420 3.76660420 6.58985470
3.11886620 6.22811130 5.85658400
3.32044750 2.40470770 5.67842150
5.92986430 3.31362490 4.34215350
2.74918080 5.21897920 7.05551210
5.25991780 6.42127240 3.88812470
3.27060120 1.20627800 6.55687430
2.15398360 2.41257460 4.76440030
6.62866330 2.54007520 3.28814730
6.86838470 3.40291010 5.48743940
1.26962540 5.12128040 7.19149160
3.40516940 5.55275520 8.35959850
3.89587420 7.00631870 3.79792960
5.94222000 6.96028740 2.67882190
5.77541530 6.84539220 5.22030210
3.15859870 7.22924310 5.89368820
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1336
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3688117E+03 (-0.1432455E+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 = 996.76810545
-Hartree energ DENC = -2789.22736928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10956379
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00751663
eigenvalues EBANDS = -271.55585325
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.81174808 eV
energy without entropy = 368.81926471 energy(sigma->0) = 368.81425362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3654585E+03 (-0.3527654E+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 = 996.76810545
-Hartree energ DENC = -2789.22736928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10956379
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145420
eigenvalues EBANDS = -637.02328455
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.35328760 eV
energy without entropy = 3.35183341 energy(sigma->0) = 3.35280287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9875313E+02 (-0.9842691E+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 = 996.76810545
-Hartree energ DENC = -2789.22736928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10956379
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02755646
eigenvalues EBANDS = -735.80251967
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.39984525 eV
energy without entropy = -95.42740171 energy(sigma->0) = -95.40903073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4535085E+01 (-0.4525548E+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 = 996.76810545
-Hartree energ DENC = -2789.22736928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10956379
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.04068282
eigenvalues EBANDS = -740.35073064
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.93492985 eV
energy without entropy = -99.97561268 energy(sigma->0) = -99.94849080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8714199E-01 (-0.8710000E-01)
number of electron 49.9999977 magnetization
augmentation part 2.6745081 magnetization
Broyden mixing:
rms(total) = 0.22418E+01 rms(broyden)= 0.22407E+01
rms(prec ) = 0.27514E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 996.76810545
-Hartree energ DENC = -2789.22736928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10956379
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.04021275
eigenvalues EBANDS = -740.43740256
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.02207185 eV
energy without entropy = -100.06228460 energy(sigma->0) = -100.03547610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8636588E+01 (-0.3028719E+01)
number of electron 49.9999980 magnetization
augmentation part 2.1193122 magnetization
Broyden mixing:
rms(total) = 0.11751E+01 rms(broyden)= 0.11747E+01
rms(prec ) = 0.13123E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1850
1.1850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 996.76810545
-Hartree energ DENC = -2892.50841462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.79175507
PAW double counting = 3133.82991477 -3072.26160473
entropy T*S EENTRO = 0.03081815
eigenvalues EBANDS = -633.67120909
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.38548380 eV
energy without entropy = -91.41630195 energy(sigma->0) = -91.39575652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8781208E+00 (-0.1807998E+00)
number of electron 49.9999980 magnetization
augmentation part 2.0308402 magnetization
Broyden mixing:
rms(total) = 0.48206E+00 rms(broyden)= 0.48199E+00
rms(prec ) = 0.59172E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2729
1.1312 1.4146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 996.76810545
-Hartree energ DENC = -2919.89771966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.92370931
PAW double counting = 4813.01820325 -4751.58730134
entropy T*S EENTRO = 0.02888417
eigenvalues EBANDS = -607.39639536
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.50736298 eV
energy without entropy = -90.53624715 energy(sigma->0) = -90.51699103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4038309E+00 (-0.5797373E-01)
number of electron 49.9999980 magnetization
augmentation part 2.0526441 magnetization
Broyden mixing:
rms(total) = 0.16572E+00 rms(broyden)= 0.16571E+00
rms(prec ) = 0.23051E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4668
2.1955 1.1025 1.1025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 996.76810545
-Hartree energ DENC = -2935.60161009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.17707501
PAW double counting = 5551.22142824 -5489.80123135
entropy T*S EENTRO = 0.02730422
eigenvalues EBANDS = -592.52975476
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10353209 eV
energy without entropy = -90.13083631 energy(sigma->0) = -90.11263349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9231103E-01 (-0.1407799E-01)
number of electron 49.9999980 magnetization
augmentation part 2.0569733 magnetization
Broyden mixing:
rms(total) = 0.44362E-01 rms(broyden)= 0.44338E-01
rms(prec ) = 0.91370E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4804
2.3367 1.1225 1.1225 1.3400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 996.76810545
-Hartree energ DENC = -2951.76836065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.18540961
PAW double counting = 5860.99589883 -5799.62853786
entropy T*S EENTRO = 0.02704226
eigenvalues EBANDS = -577.22592989
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.01122105 eV
energy without entropy = -90.03826331 energy(sigma->0) = -90.02023514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.7831945E-02 (-0.4447866E-02)
number of electron 49.9999980 magnetization
augmentation part 2.0462160 magnetization
Broyden mixing:
rms(total) = 0.32907E-01 rms(broyden)= 0.32891E-01
rms(prec ) = 0.58960E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5310
2.2514 2.2514 0.9050 1.1235 1.1235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 996.76810545
-Hartree energ DENC = -2960.43261900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53845691
PAW double counting = 5896.65720722 -5835.30475620
entropy T*S EENTRO = 0.02708506
eigenvalues EBANDS = -568.89201975
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00338911 eV
energy without entropy = -90.03047417 energy(sigma->0) = -90.01241746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.3540488E-02 (-0.6975511E-03)
number of electron 49.9999980 magnetization
augmentation part 2.0489702 magnetization
Broyden mixing:
rms(total) = 0.12067E-01 rms(broyden)= 0.12065E-01
rms(prec ) = 0.33626E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5492
2.6583 2.2125 1.0419 1.0419 1.1703 1.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 996.76810545
-Hartree energ DENC = -2962.26015805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51244609
PAW double counting = 5844.82378592 -5783.43615641
entropy T*S EENTRO = 0.02717732
eigenvalues EBANDS = -567.07728112
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00692960 eV
energy without entropy = -90.03410692 energy(sigma->0) = -90.01598871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2882557E-02 (-0.5118413E-03)
number of electron 49.9999980 magnetization
augmentation part 2.0516522 magnetization
Broyden mixing:
rms(total) = 0.12043E-01 rms(broyden)= 0.12038E-01
rms(prec ) = 0.23610E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5632
2.8392 2.6048 0.9587 1.1770 1.1770 1.0927 1.0927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 996.76810545
-Hartree energ DENC = -2965.03683266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58763545
PAW double counting = 5841.87689059 -5780.47683853
entropy T*S EENTRO = 0.02699810
eigenvalues EBANDS = -564.39092176
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00981216 eV
energy without entropy = -90.03681026 energy(sigma->0) = -90.01881152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.3819481E-02 (-0.1559845E-03)
number of electron 49.9999980 magnetization
augmentation part 2.0498748 magnetization
Broyden mixing:
rms(total) = 0.74332E-02 rms(broyden)= 0.74302E-02
rms(prec ) = 0.14489E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7076
3.7718 2.3521 2.3521 0.9361 1.0904 1.0904 1.0341 1.0341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 996.76810545
-Hartree energ DENC = -2966.40463879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59101907
PAW double counting = 5827.46361257 -5766.05980978
entropy T*S EENTRO = 0.02695042
eigenvalues EBANDS = -563.03402178
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.01363164 eV
energy without entropy = -90.04058206 energy(sigma->0) = -90.02261511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3263559E-02 (-0.9312586E-04)
number of electron 49.9999980 magnetization
augmentation part 2.0493306 magnetization
Broyden mixing:
rms(total) = 0.50424E-02 rms(broyden)= 0.50413E-02
rms(prec ) = 0.85435E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7802
4.7518 2.5973 2.3259 1.1747 1.1747 1.1036 0.9204 0.9865 0.9865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 996.76810545
-Hartree energ DENC = -2967.77247804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62589256
PAW double counting = 5838.27407145 -5776.86932142
entropy T*S EENTRO = 0.02692334
eigenvalues EBANDS = -561.70523974
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.01689520 eV
energy without entropy = -90.04381854 energy(sigma->0) = -90.02586964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.2703390E-02 (-0.4735927E-04)
number of electron 49.9999980 magnetization
augmentation part 2.0492946 magnetization
Broyden mixing:
rms(total) = 0.28820E-02 rms(broyden)= 0.28803E-02
rms(prec ) = 0.48442E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8479
5.4780 2.6616 2.2523 1.8551 1.1443 1.1443 0.9558 0.9558 1.0159 1.0159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 996.76810545
-Hartree energ DENC = -2968.10294109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62439341
PAW double counting = 5835.54303209 -5774.13987435
entropy T*S EENTRO = 0.02689556
eigenvalues EBANDS = -561.37436085
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.01959859 eV
energy without entropy = -90.04649414 energy(sigma->0) = -90.02856377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1547376E-02 (-0.3267231E-04)
number of electron 49.9999980 magnetization
augmentation part 2.0504919 magnetization
Broyden mixing:
rms(total) = 0.27865E-02 rms(broyden)= 0.27850E-02
rms(prec ) = 0.38799E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8777
5.9804 2.9566 2.5307 1.8417 1.0113 1.0113 1.1512 1.1512 1.0738 1.0276
0.9193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 996.76810545
-Hartree energ DENC = -2967.99800252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60975827
PAW double counting = 5833.47437087 -5772.06845221
entropy T*S EENTRO = 0.02690398
eigenvalues EBANDS = -561.46898100
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.02114596 eV
energy without entropy = -90.04804994 energy(sigma->0) = -90.03011395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.5084046E-03 (-0.6557554E-05)
number of electron 49.9999980 magnetization
augmentation part 2.0501392 magnetization
Broyden mixing:
rms(total) = 0.14803E-02 rms(broyden)= 0.14801E-02
rms(prec ) = 0.20240E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9760
6.6780 3.2554 2.4850 2.4850 1.6094 1.0341 1.0341 1.1245 1.1245 0.9882
0.9882 0.9058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 996.76810545
-Hartree energ DENC = -2968.11874044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61429485
PAW double counting = 5836.47963409 -5775.07515736
entropy T*S EENTRO = 0.02695170
eigenvalues EBANDS = -561.35189385
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.02165437 eV
energy without entropy = -90.04860607 energy(sigma->0) = -90.03063827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3979172E-03 (-0.1058085E-04)
number of electron 49.9999980 magnetization
augmentation part 2.0497977 magnetization
Broyden mixing:
rms(total) = 0.11728E-02 rms(broyden)= 0.11717E-02
rms(prec ) = 0.14966E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9138
6.9843 3.7064 2.5357 2.2645 1.5583 1.0266 1.0266 1.1215 1.1215 0.9381
0.9381 0.8287 0.8287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 996.76810545
-Hartree energ DENC = -2968.07922954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61187220
PAW double counting = 5837.58700080 -5776.18248527
entropy T*S EENTRO = 0.02698045
eigenvalues EBANDS = -561.38944757
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.02205228 eV
energy without entropy = -90.04903273 energy(sigma->0) = -90.03104576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2808225E-04 (-0.4827339E-06)
number of electron 49.9999980 magnetization
augmentation part 2.0498132 magnetization
Broyden mixing:
rms(total) = 0.87345E-03 rms(broyden)= 0.87338E-03
rms(prec ) = 0.11314E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9392
7.2896 3.8586 2.4836 2.3232 1.5346 1.3128 1.3128 1.0519 1.0519 1.0959
1.0959 0.9166 0.9106 0.9106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 996.76810545
-Hartree energ DENC = -2968.08171513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61203518
PAW double counting = 5837.42106061 -5776.01661594
entropy T*S EENTRO = 0.02696862
eigenvalues EBANDS = -561.38707036
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.02208037 eV
energy without entropy = -90.04904899 energy(sigma->0) = -90.03106991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.7292899E-04 (-0.2948029E-05)
number of electron 49.9999980 magnetization
augmentation part 2.0500074 magnetization
Broyden mixing:
rms(total) = 0.59795E-03 rms(broyden)= 0.59702E-03
rms(prec ) = 0.79158E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8897
7.4627 3.9940 2.5248 2.5248 1.5470 1.0296 1.0296 1.2258 1.1657 1.1657
0.9862 0.9862 0.9838 0.9226 0.7969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 996.76810545
-Hartree energ DENC = -2968.06143273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61116969
PAW double counting = 5836.52205085 -5775.11738816
entropy T*S EENTRO = 0.02695201
eigenvalues EBANDS = -561.40676159
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.02215329 eV
energy without entropy = -90.04910530 energy(sigma->0) = -90.03113730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.2550622E-04 (-0.4604564E-06)
number of electron 49.9999980 magnetization
augmentation part 2.0499379 magnetization
Broyden mixing:
rms(total) = 0.24623E-03 rms(broyden)= 0.24614E-03
rms(prec ) = 0.33799E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9286
7.6965 4.3999 2.5866 2.5866 1.9252 1.6116 1.0683 1.0683 1.0247 1.0247
1.1294 1.1294 0.9540 0.9540 0.8491 0.8491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 996.76810545
-Hartree energ DENC = -2968.06771675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61163720
PAW double counting = 5836.80352580 -5775.39909232
entropy T*S EENTRO = 0.02696847
eigenvalues EBANDS = -561.40075785
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.02217880 eV
energy without entropy = -90.04914727 energy(sigma->0) = -90.03116829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 423
total energy-change (2. order) :-0.2368968E-04 (-0.7315302E-06)
number of electron 49.9999980 magnetization
augmentation part 2.0498516 magnetization
Broyden mixing:
rms(total) = 0.27169E-03 rms(broyden)= 0.27136E-03
rms(prec ) = 0.34512E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9053
7.8045 4.6799 2.8419 2.3002 2.1706 1.6713 0.9954 0.9954 1.0232 1.0232
1.1347 1.1347 0.9284 0.9284 0.8673 0.9454 0.9454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 996.76810545
-Hartree energ DENC = -2968.07330270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61206798
PAW double counting = 5836.76155729 -5775.35723748
entropy T*S EENTRO = 0.02697722
eigenvalues EBANDS = -561.39552146
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.02220249 eV
energy without entropy = -90.04917971 energy(sigma->0) = -90.03119490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.7134495E-05 (-0.1150267E-06)
number of electron 49.9999980 magnetization
augmentation part 2.0498516 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 996.76810545
-Hartree energ DENC = -2968.07035685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61190588
PAW double counting = 5836.65795233 -5775.25354610
entropy T*S EENTRO = 0.02697803
eigenvalues EBANDS = -561.39839957
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.02220962 eV
energy without entropy = -90.04918765 energy(sigma->0) = -90.03120230
--------------------------------------------------------------------------------------------------------
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 -79.5699 2 -79.6291 3 -79.6379 4 -79.8366 5 -93.0654
6 -93.0110 7 -92.9218 8 -92.6323 9 -39.7114 10 -39.6643
11 -39.5349 12 -39.5386 13 -39.3883 14 -39.4993 15 -39.4067
16 -39.5546 17 -39.6102 18 -43.8896
E-fermi : -5.6756 XC(G=0): -2.6281 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3344 2.00000
2 -23.9950 2.00000
3 -23.5980 2.00000
4 -23.2702 2.00000
5 -14.0978 2.00000
6 -13.4516 2.00000
7 -12.6586 2.00000
8 -11.5196 2.00000
9 -10.4413 2.00000
10 -10.0156 2.00000
11 -9.4216 2.00000
12 -9.3449 2.00000
13 -8.8562 2.00000
14 -8.6518 2.00000
15 -8.4231 2.00000
16 -8.1932 2.00000
17 -7.8564 2.00000
18 -7.3128 2.00000
19 -7.2254 2.00000
20 -7.0058 2.00000
21 -6.8121 2.00000
22 -6.2989 2.00010
23 -6.1041 2.00982
24 -5.9793 2.05362
25 -5.8179 1.92781
26 -0.0982 0.00000
27 0.1311 0.00000
28 0.4853 0.00000
29 0.6504 0.00000
30 0.8723 0.00000
31 1.1915 0.00000
32 1.3720 0.00000
33 1.4378 0.00000
34 1.6106 0.00000
35 1.8102 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3349 2.00000
2 -23.9954 2.00000
3 -23.5986 2.00000
4 -23.2708 2.00000
5 -14.0981 2.00000
6 -13.4519 2.00000
7 -12.6590 2.00000
8 -11.5201 2.00000
9 -10.4404 2.00000
10 -10.0160 2.00000
11 -9.4236 2.00000
12 -9.3455 2.00000
13 -8.8562 2.00000
14 -8.6511 2.00000
15 -8.4234 2.00000
16 -8.1937 2.00000
17 -7.8574 2.00000
18 -7.3137 2.00000
19 -7.2268 2.00000
20 -7.0078 2.00000
21 -6.8132 2.00000
22 -6.3001 2.00009
23 -6.1040 2.00983
24 -5.9741 2.05595
25 -5.8248 1.95000
26 -0.0293 0.00000
27 0.2036 0.00000
28 0.4816 0.00000
29 0.6839 0.00000
30 0.7913 0.00000
31 1.0475 0.00000
32 1.2810 0.00000
33 1.3813 0.00000
34 1.6952 0.00000
35 1.8447 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3348 2.00000
2 -23.9954 2.00000
3 -23.5986 2.00000
4 -23.2708 2.00000
5 -14.0970 2.00000
6 -13.4520 2.00000
7 -12.6617 2.00000
8 -11.5201 2.00000
9 -10.4367 2.00000
10 -10.0156 2.00000
11 -9.4214 2.00000
12 -9.3521 2.00000
13 -8.8553 2.00000
14 -8.6536 2.00000
15 -8.4250 2.00000
16 -8.1947 2.00000
17 -7.8578 2.00000
18 -7.3129 2.00000
19 -7.2227 2.00000
20 -7.0022 2.00000
21 -6.8114 2.00000
22 -6.3025 2.00009
23 -6.1036 2.00990
24 -5.9793 2.05363
25 -5.8149 1.91758
26 -0.1328 0.00000
27 0.1847 0.00000
28 0.4225 0.00000
29 0.6543 0.00000
30 0.9798 0.00000
31 1.0748 0.00000
32 1.1092 0.00000
33 1.5444 0.00000
34 1.6252 0.00000
35 1.6499 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3350 2.00000
2 -23.9954 2.00000
3 -23.5986 2.00000
4 -23.2707 2.00000
5 -14.0982 2.00000
6 -13.4518 2.00000
7 -12.6590 2.00000
8 -11.5202 2.00000
9 -10.4411 2.00000
10 -10.0162 2.00000
11 -9.4225 2.00000
12 -9.3447 2.00000
13 -8.8570 2.00000
14 -8.6522 2.00000
15 -8.4231 2.00000
16 -8.1934 2.00000
17 -7.8583 2.00000
18 -7.3135 2.00000
19 -7.2266 2.00000
20 -7.0068 2.00000
21 -6.8114 2.00000
22 -6.2999 2.00009
23 -6.1043 2.00978
24 -5.9802 2.05323
25 -5.8196 1.93331
26 -0.0474 0.00000
27 0.2066 0.00000
28 0.4843 0.00000
29 0.6487 0.00000
30 0.7699 0.00000
31 1.1635 0.00000
32 1.3302 0.00000
33 1.4412 0.00000
34 1.5093 0.00000
35 1.7819 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3348 2.00000
2 -23.9955 2.00000
3 -23.5985 2.00000
4 -23.2707 2.00000
5 -14.0969 2.00000
6 -13.4520 2.00000
7 -12.6617 2.00000
8 -11.5201 2.00000
9 -10.4355 2.00000
10 -10.0156 2.00000
11 -9.4230 2.00000
12 -9.3523 2.00000
13 -8.8547 2.00000
14 -8.6525 2.00000
15 -8.4248 2.00000
16 -8.1947 2.00000
17 -7.8583 2.00000
18 -7.3128 2.00000
19 -7.2232 2.00000
20 -7.0033 2.00000
21 -6.8120 2.00000
22 -6.3031 2.00008
23 -6.1029 2.01004
24 -5.9734 2.05626
25 -5.8212 1.93883
26 -0.0954 0.00000
27 0.2558 0.00000
28 0.5412 0.00000
29 0.5733 0.00000
30 0.8546 0.00000
31 1.1250 0.00000
32 1.2395 0.00000
33 1.2966 0.00000
34 1.5291 0.00000
35 1.6804 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3349 2.00000
2 -23.9953 2.00000
3 -23.5987 2.00000
4 -23.2707 2.00000
5 -14.0970 2.00000
6 -13.4519 2.00000
7 -12.6618 2.00000
8 -11.5202 2.00000
9 -10.4362 2.00000
10 -10.0159 2.00000
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12 -9.3516 2.00000
13 -8.8554 2.00000
14 -8.6536 2.00000
15 -8.4244 2.00000
16 -8.1943 2.00000
17 -7.8589 2.00000
18 -7.3128 2.00000
19 -7.2230 2.00000
20 -7.0023 2.00000
21 -6.8101 2.00000
22 -6.3030 2.00008
23 -6.1034 2.00994
24 -5.9793 2.05362
25 -5.8159 1.92086
26 -0.0890 0.00000
27 0.2082 0.00000
28 0.4468 0.00000
29 0.7053 0.00000
30 0.8779 0.00000
31 1.0497 0.00000
32 1.2129 0.00000
33 1.4465 0.00000
34 1.4640 0.00000
35 1.7062 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3348 2.00000
2 -23.9954 2.00000
3 -23.5985 2.00000
4 -23.2708 2.00000
5 -14.0981 2.00000
6 -13.4518 2.00000
7 -12.6590 2.00000
8 -11.5203 2.00000
9 -10.4400 2.00000
10 -10.0162 2.00000
11 -9.4240 2.00000
12 -9.3450 2.00000
13 -8.8563 2.00000
14 -8.6510 2.00000
15 -8.4230 2.00000
16 -8.1934 2.00000
17 -7.8587 2.00000
18 -7.3134 2.00000
19 -7.2270 2.00000
20 -7.0078 2.00000
21 -6.8120 2.00000
22 -6.3004 2.00009
23 -6.1036 2.00990
24 -5.9741 2.05596
25 -5.8258 1.95297
26 -0.0045 0.00000
27 0.2461 0.00000
28 0.5668 0.00000
29 0.6621 0.00000
30 0.8764 0.00000
31 0.9947 0.00000
32 1.2481 0.00000
33 1.3255 0.00000
34 1.5524 0.00000
35 1.6890 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3344 2.00000
2 -23.9950 2.00000
3 -23.5981 2.00000
4 -23.2704 2.00000
5 -14.0968 2.00000
6 -13.4516 2.00000
7 -12.6615 2.00000
8 -11.5197 2.00000
9 -10.4348 2.00000
10 -10.0155 2.00000
11 -9.4232 2.00000
12 -9.3515 2.00000
13 -8.8546 2.00000
14 -8.6520 2.00000
15 -8.4239 2.00000
16 -8.1939 2.00000
17 -7.8591 2.00000
18 -7.3120 2.00000
19 -7.2228 2.00000
20 -7.0028 2.00000
21 -6.8102 2.00000
22 -6.3030 2.00008
23 -6.1022 2.01016
24 -5.9730 2.05645
25 -5.8216 1.93986
26 -0.0623 0.00000
27 0.2675 0.00000
28 0.5301 0.00000
29 0.6057 0.00000
30 0.9710 0.00000
31 1.1594 0.00000
32 1.2109 0.00000
33 1.3114 0.00000
34 1.4979 0.00000
35 1.6370 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
13.658 -16.734 -0.049 -0.021 0.009 0.062 0.026 -0.011
-16.734 20.531 0.063 0.027 -0.011 -0.079 -0.034 0.014
-0.049 0.063 -10.230 0.014 -0.038 12.634 -0.019 0.051
-0.021 0.027 0.014 -10.228 0.061 -0.019 12.631 -0.082
0.009 -0.011 -0.038 0.061 -10.314 0.051 -0.082 12.745
0.062 -0.079 12.634 -0.019 0.051 -15.520 0.025 -0.069
0.026 -0.034 -0.019 12.631 -0.082 0.025 -15.516 0.110
-0.011 0.014 0.051 -0.082 12.745 -0.069 0.110 -15.670
total augmentation occupancy for first ion, spin component: 1
3.018 0.576 0.173 0.073 -0.030 0.070 0.030 -0.012
0.576 0.142 0.160 0.068 -0.029 0.032 0.014 -0.006
0.173 0.160 2.285 -0.024 0.074 0.291 -0.018 0.052
0.073 0.068 -0.024 2.294 -0.126 -0.018 0.290 -0.085
-0.030 -0.029 0.074 -0.126 2.456 0.052 -0.085 0.405
0.070 0.032 0.291 -0.018 0.052 0.042 -0.005 0.015
0.030 0.014 -0.018 0.290 -0.085 -0.005 0.042 -0.024
-0.012 -0.006 0.052 -0.085 0.405 0.015 -0.024 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 -71.91336 1203.94136 -135.26199 -79.44998 -65.78322 -655.00932
Hartree 719.90844 1562.90663 685.24420 -59.35407 -39.27990 -469.18461
E(xc) -204.64028 -203.41613 -204.65531 -0.00060 -0.02107 -0.40011
Local -1242.66291 -3302.33376 -1146.20640 138.52969 103.96611 1111.37533
n-local 16.35207 16.86809 16.75572 -1.14266 -1.10844 -0.06146
augment 8.18304 5.55431 8.22877 0.11379 0.10629 0.45456
Kinetic 766.09672 704.32661 767.81624 2.89205 1.44758 11.18082
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.1432095 -4.6198426 -0.5457293 1.5882154 -0.6726558 -1.6447939
in kB -1.8316244 -7.4018071 -0.8743552 2.5446027 -1.0777140 -2.6352515
external PRESSURE = -3.3692622 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
-----------------------------------------------------------------------------------------------
-.419E+02 0.198E+03 0.627E+02 0.455E+02 -.218E+03 -.713E+02 -.378E+01 0.201E+02 0.857E+01 0.106E-04 0.218E-03 0.254E-03
-.534E+02 -.419E+02 0.140E+03 0.427E+02 0.387E+02 -.150E+03 0.108E+02 0.321E+01 0.965E+01 -.274E-03 -.616E-03 -.392E-03
0.337E+02 0.613E+02 -.149E+03 -.217E+02 -.634E+02 0.158E+03 -.120E+02 0.174E+01 -.863E+01 0.290E-03 -.345E-03 0.398E-03
0.689E+02 -.142E+03 0.296E+02 -.628E+02 0.126E+03 -.575E+02 -.579E+01 0.189E+02 0.272E+02 0.337E-04 -.485E-04 0.305E-03
0.118E+03 0.142E+03 -.146E+02 -.121E+03 -.144E+03 0.138E+02 0.223E+01 0.210E+01 0.872E+00 -.553E-03 0.578E-03 0.842E-03
-.170E+03 0.554E+02 0.369E+02 0.174E+03 -.581E+02 -.358E+02 -.382E+01 0.249E+01 -.107E+01 0.204E-03 0.102E-02 -.444E-03
0.985E+02 -.499E+02 -.161E+03 -.101E+03 0.513E+02 0.163E+03 0.161E+01 -.210E+01 -.973E+00 0.250E-03 -.803E-03 -.157E-03
-.445E+02 -.142E+03 0.572E+02 0.440E+02 0.147E+03 -.569E+02 0.281E+00 -.514E+01 -.172E+00 0.966E-04 -.975E-03 -.201E-04
0.110E+02 0.419E+02 -.282E+02 -.110E+02 -.444E+02 0.301E+02 0.106E+00 0.255E+01 -.187E+01 -.551E-04 -.424E-05 0.284E-04
0.456E+02 0.159E+02 0.269E+02 -.483E+02 -.159E+02 -.290E+02 0.251E+01 -.157E-01 0.198E+01 -.671E-04 -.657E-05 0.611E-04
-.337E+02 0.260E+02 0.348E+02 0.352E+02 -.275E+02 -.373E+02 -.152E+01 0.175E+01 0.221E+01 0.754E-04 -.414E-04 -.419E-04
-.452E+02 0.467E+01 -.290E+02 0.472E+02 -.421E+01 0.316E+02 -.202E+01 -.102E+00 -.244E+01 0.713E-04 -.763E-05 0.520E-05
0.502E+02 -.325E+01 -.181E+02 -.534E+02 0.305E+01 0.185E+02 0.313E+01 0.209E+00 -.263E+00 -.217E-04 -.814E-04 0.153E-04
-.897E+01 -.149E+02 -.485E+02 0.103E+02 0.156E+02 0.511E+02 -.137E+01 -.649E+00 -.272E+01 0.102E-04 -.432E-04 -.622E-05
0.249E+02 -.312E+02 0.250E+02 -.278E+02 0.322E+02 -.255E+02 0.287E+01 -.122E+01 0.153E+00 -.199E-04 0.439E-04 0.247E-04
-.211E+02 -.245E+02 0.349E+02 0.229E+02 0.255E+02 -.373E+02 -.133E+01 -.115E+01 0.256E+01 0.595E-04 0.354E-04 -.617E-04
-.293E+02 -.287E+02 -.254E+02 0.307E+02 0.297E+02 0.281E+02 -.990E+00 -.829E+00 -.281E+01 -.189E-05 0.762E-05 0.520E-04
0.664E+01 -.101E+03 -.662E+01 -.642E+01 0.107E+03 0.677E+01 -.359E+00 -.739E+01 -.284E-01 0.103E-04 0.468E-04 0.494E-04
-----------------------------------------------------------------------------------------------
0.939E+01 -.344E+02 -.323E+02 -.178E-14 -.142E-13 0.124E-13 -.939E+01 0.345E+02 0.323E+02 0.119E-03 -.102E-02 0.913E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69563 2.33267 4.80000 -0.113043 -0.140210 -0.038063
5.32908 4.76210 3.86124 0.137616 0.007874 -0.168922
3.32934 3.76660 6.58985 0.041679 -0.361113 0.060975
3.11887 6.22811 5.85658 0.300884 2.334446 -0.669465
3.32045 2.40471 5.67842 -0.067432 0.120570 0.099085
5.92986 3.31362 4.34215 -0.011124 -0.171226 0.024561
2.74918 5.21898 7.05551 -0.453575 -0.674449 1.054271
5.25992 6.42127 3.88812 -0.227113 -0.117545 0.076812
3.27060 1.20628 6.55687 0.034125 -0.003219 0.078231
2.15398 2.41257 4.76440 -0.130642 0.020797 -0.100279
6.62866 2.54008 3.28815 -0.033907 0.249735 -0.337094
6.86838 3.40291 5.48744 0.043135 0.358092 0.158962
1.26963 5.12128 7.19149 -0.041473 0.010894 0.098811
3.40517 5.55276 8.35960 -0.057229 0.075541 -0.127809
3.89587 7.00632 3.79793 -0.033069 -0.199525 -0.289539
5.94222 6.96029 2.67882 0.392911 -0.062457 0.116889
5.77542 6.84539 5.22030 0.353977 0.194960 -0.152414
3.15860 7.22924 5.89369 -0.135719 -1.643163 0.114988
-----------------------------------------------------------------------------------
total drift: -0.001073 0.012396 -0.009460
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.0222096247 eV
energy without entropy= -90.0491876543 energy(sigma->0) = -90.03120230
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.976 0.006 4.220
2 1.230 2.973 0.004 4.207
3 1.233 2.987 0.004 4.224
4 1.242 2.959 0.009 4.211
5 0.672 0.965 0.314 1.951
6 0.670 0.961 0.310 1.940
7 0.674 0.982 0.325 1.981
8 0.686 0.970 0.201 1.856
9 0.153 0.001 0.000 0.153
10 0.153 0.001 0.000 0.154
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.154
13 0.153 0.001 0.000 0.154
14 0.151 0.001 0.000 0.152
15 0.153 0.001 0.000 0.153
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
18 0.142 0.005 0.000 0.148
--------------------------------------------------
tot 9.16 15.78 1.17 26.11
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 163.083
User time (sec): 162.264
System time (sec): 0.820
Elapsed time (sec): 163.257
Maximum memory used (kb): 886084.
Average memory used (kb): N/A
Minor page faults: 148781
Major page faults: 0
Voluntary context switches: 2386