./iterations/neb0_image03_iter83_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 00:20:54
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 0.468 0.234 0.483- 5 1.64 6 1.65
2 0.527 0.479 0.387- 6 1.64 8 1.65
3 0.326 0.368 0.672- 5 1.64 7 1.64
4 0.317 0.616 0.585- 18 0.96 7 1.66
5 0.330 0.237 0.573- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.588 0.335 0.434- 11 1.49 12 1.50 2 1.64 1 1.65
7 0.271 0.517 0.710- 14 1.48 13 1.48 3 1.64 4 1.66
8 0.532 0.644 0.386- 15 1.49 16 1.49 17 1.49 2 1.65
9 0.328 0.116 0.659- 5 1.49
10 0.214 0.239 0.480- 5 1.49
11 0.657 0.270 0.318- 6 1.49
12 0.683 0.354 0.549- 6 1.50
13 0.124 0.514 0.722- 7 1.48
14 0.336 0.559 0.837- 7 1.48
15 0.396 0.699 0.365- 8 1.49
16 0.616 0.687 0.271- 8 1.49
17 0.594 0.694 0.512- 8 1.49
18 0.304 0.711 0.590- 4 0.96
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)
0.467535920 0.233922440 0.482805760
0.526601910 0.478851010 0.387379300
0.325788110 0.367826250 0.671540490
0.317414250 0.616258410 0.585348580
0.329974210 0.237204240 0.572931810
0.588407750 0.334645320 0.433621400
0.271300050 0.517278000 0.710398970
0.532406410 0.643958320 0.385714430
0.328297680 0.115532940 0.658665040
0.213687020 0.239163600 0.479878110
0.656610050 0.269831120 0.317528300
0.682540980 0.353567980 0.548532330
0.123509590 0.513803340 0.721986960
0.335987650 0.558873310 0.837086260
0.395784600 0.698901210 0.364806060
0.616404060 0.687417830 0.270914410
0.593740200 0.694268610 0.511997080
0.304095680 0.711214010 0.589922710
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)
0.46753592 0.23392244 0.48280576
0.52660191 0.47885101 0.38737930
0.32578811 0.36782625 0.67154049
0.31741425 0.61625841 0.58534858
0.32997421 0.23720424 0.57293181
0.58840775 0.33464532 0.43362140
0.27130005 0.51727800 0.71039897
0.53240641 0.64395832 0.38571443
0.32829768 0.11553294 0.65866504
0.21368702 0.23916360 0.47987811
0.65661005 0.26983112 0.31752830
0.68254098 0.35356798 0.54853233
0.12350959 0.51380334 0.72198696
0.33598765 0.55887331 0.83708626
0.39578460 0.69890121 0.36480606
0.61640406 0.68741783 0.27091441
0.59374020 0.69426861 0.51199708
0.30409568 0.71121401 0.58992271
position of ions in cartesian coordinates (Angst):
4.67535920 2.33922440 4.82805760
5.26601910 4.78851010 3.87379300
3.25788110 3.67826250 6.71540490
3.17414250 6.16258410 5.85348580
3.29974210 2.37204240 5.72931810
5.88407750 3.34645320 4.33621400
2.71300050 5.17278000 7.10398970
5.32406410 6.43958320 3.85714430
3.28297680 1.15532940 6.58665040
2.13687020 2.39163600 4.79878110
6.56610050 2.69831120 3.17528300
6.82540980 3.53567980 5.48532330
1.23509590 5.13803340 7.21986960
3.35987650 5.58873310 8.37086260
3.95784600 6.98901210 3.64806060
6.16404060 6.87417830 2.70914410
5.93740200 6.94268610 5.11997080
3.04095680 7.11214010 5.89922710
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1346
Maximum index for augmentation-charges 4062 (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) : 0.3674076E+03 (-0.1432250E+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 = 972.57300586
-Hartree energ DENC = -2766.11032271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.00572162
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00665577
eigenvalues EBANDS = -271.77896188
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.40760511 eV
energy without entropy = 367.41426088 energy(sigma->0) = 367.40982370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3645357E+03 (-0.3520092E+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 = 972.57300586
-Hartree energ DENC = -2766.11032271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.00572162
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00144949
eigenvalues EBANDS = -636.32280695
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.87186530 eV
energy without entropy = 2.87041581 energy(sigma->0) = 2.87138214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9848901E+02 (-0.9817015E+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 = 972.57300586
-Hartree energ DENC = -2766.11032271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.00572162
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02069253
eigenvalues EBANDS = -734.83106228
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.61714699 eV
energy without entropy = -95.63783952 energy(sigma->0) = -95.62404450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4532786E+01 (-0.4523186E+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 = 972.57300586
-Hartree energ DENC = -2766.11032271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.00572162
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02619383
eigenvalues EBANDS = -739.36935005
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.14993345 eV
energy without entropy = -100.17612729 energy(sigma->0) = -100.15866473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8823444E-01 (-0.8819895E-01)
number of electron 49.9999894 magnetization
augmentation part 2.6747520 magnetization
Broyden mixing:
rms(total) = 0.22225E+01 rms(broyden)= 0.22214E+01
rms(prec ) = 0.27339E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 972.57300586
-Hartree energ DENC = -2766.11032271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.00572162
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02565783
eigenvalues EBANDS = -739.45704848
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.23816789 eV
energy without entropy = -100.26382572 energy(sigma->0) = -100.24672050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8603720E+01 (-0.3074636E+01)
number of electron 49.9999911 magnetization
augmentation part 2.1160304 magnetization
Broyden mixing:
rms(total) = 0.11627E+01 rms(broyden)= 0.11623E+01
rms(prec ) = 0.12994E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1758
1.1758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 972.57300586
-Hartree energ DENC = -2869.36793185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.70991576
PAW double counting = 3102.98399238 -3041.40120482
entropy T*S EENTRO = 0.02647336
eigenvalues EBANDS = -632.79384959
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.63444770 eV
energy without entropy = -91.66092106 energy(sigma->0) = -91.64327215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8439524E+00 (-0.1845797E+00)
number of electron 49.9999913 magnetization
augmentation part 2.0272919 magnetization
Broyden mixing:
rms(total) = 0.48303E+00 rms(broyden)= 0.48296E+00
rms(prec ) = 0.59293E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2702
1.1444 1.3960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 972.57300586
-Hartree energ DENC = -2896.52861582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.82808877
PAW double counting = 4727.68293930 -4666.22289857
entropy T*S EENTRO = 0.02608693
eigenvalues EBANDS = -606.78425300
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.79049533 eV
energy without entropy = -90.81658225 energy(sigma->0) = -90.79919097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.4052014E+00 (-0.5679367E-01)
number of electron 49.9999912 magnetization
augmentation part 2.0503821 magnetization
Broyden mixing:
rms(total) = 0.16489E+00 rms(broyden)= 0.16488E+00
rms(prec ) = 0.23096E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4678
2.1912 1.1062 1.1062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 972.57300586
-Hartree energ DENC = -2912.02399457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.07522786
PAW double counting = 5445.20218602 -5383.74608399
entropy T*S EENTRO = 0.02486862
eigenvalues EBANDS = -592.12565488
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38529389 eV
energy without entropy = -90.41016251 energy(sigma->0) = -90.39358343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.9586405E-01 (-0.1400325E-01)
number of electron 49.9999913 magnetization
augmentation part 2.0538731 magnetization
Broyden mixing:
rms(total) = 0.43525E-01 rms(broyden)= 0.43500E-01
rms(prec ) = 0.91081E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5167
2.3743 1.1130 1.1130 1.4666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 972.57300586
-Hartree energ DENC = -2928.40768160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.10004809
PAW double counting = 5738.81558117 -5677.41377470
entropy T*S EENTRO = 0.02387739
eigenvalues EBANDS = -576.61563724
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28942984 eV
energy without entropy = -90.31330722 energy(sigma->0) = -90.29738897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8111553E-02 (-0.5178789E-02)
number of electron 49.9999913 magnetization
augmentation part 2.0425709 magnetization
Broyden mixing:
rms(total) = 0.33988E-01 rms(broyden)= 0.33972E-01
rms(prec ) = 0.58572E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5676
2.3162 2.3162 0.9269 1.1393 1.1393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 972.57300586
-Hartree energ DENC = -2937.84811757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48696459
PAW double counting = 5773.63913659 -5712.25209998
entropy T*S EENTRO = 0.02324242
eigenvalues EBANDS = -567.53860139
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28131828 eV
energy without entropy = -90.30456071 energy(sigma->0) = -90.28906576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.4012440E-02 (-0.8934251E-03)
number of electron 49.9999913 magnetization
augmentation part 2.0469669 magnetization
Broyden mixing:
rms(total) = 0.11868E-01 rms(broyden)= 0.11864E-01
rms(prec ) = 0.32026E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5726
2.7232 2.1524 0.9866 1.2046 1.1843 1.1843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 972.57300586
-Hartree energ DENC = -2939.06256882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42249117
PAW double counting = 5712.59831502 -5651.17079048
entropy T*S EENTRO = 0.02380370
eigenvalues EBANDS = -566.30473835
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28533072 eV
energy without entropy = -90.30913442 energy(sigma->0) = -90.29326529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.2794118E-02 (-0.5453460E-03)
number of electron 49.9999913 magnetization
augmentation part 2.0492021 magnetization
Broyden mixing:
rms(total) = 0.13099E-01 rms(broyden)= 0.13094E-01
rms(prec ) = 0.23900E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5387
2.7156 2.6342 0.9536 1.1649 1.1649 1.0689 1.0689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 972.57300586
-Hartree energ DENC = -2941.81587150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50583180
PAW double counting = 5716.15809251 -5654.72154555
entropy T*S EENTRO = 0.02374125
eigenvalues EBANDS = -563.64653041
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28812484 eV
energy without entropy = -90.31186610 energy(sigma->0) = -90.29603859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.3491320E-02 (-0.1979339E-03)
number of electron 49.9999913 magnetization
augmentation part 2.0471210 magnetization
Broyden mixing:
rms(total) = 0.80261E-02 rms(broyden)= 0.80233E-02
rms(prec ) = 0.15301E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6881
3.6388 2.4160 2.2490 0.9353 1.0936 1.0936 1.0393 1.0393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 972.57300586
-Hartree energ DENC = -2942.85811016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50093943
PAW double counting = 5703.71786329 -5642.27867404
entropy T*S EENTRO = 0.02302900
eigenvalues EBANDS = -562.60482075
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29161616 eV
energy without entropy = -90.31464516 energy(sigma->0) = -90.29929250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3383176E-02 (-0.1206987E-03)
number of electron 49.9999913 magnetization
augmentation part 2.0463112 magnetization
Broyden mixing:
rms(total) = 0.64333E-02 rms(broyden)= 0.64318E-02
rms(prec ) = 0.98505E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7274
4.4884 2.5494 2.3016 1.1663 1.1663 1.0848 0.9129 0.9386 0.9386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 972.57300586
-Hartree energ DENC = -2944.33753435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53949608
PAW double counting = 5714.78589940 -5653.34550734
entropy T*S EENTRO = 0.02264329
eigenvalues EBANDS = -561.16815347
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29499934 eV
energy without entropy = -90.31764262 energy(sigma->0) = -90.30254710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.2209693E-02 (-0.3365882E-04)
number of electron 49.9999913 magnetization
augmentation part 2.0462573 magnetization
Broyden mixing:
rms(total) = 0.35767E-02 rms(broyden)= 0.35758E-02
rms(prec ) = 0.58529E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8148
5.3026 2.6711 2.1980 1.5168 1.1952 1.1952 0.9225 1.0594 1.0436 1.0436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 972.57300586
-Hartree energ DENC = -2944.64426668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53982940
PAW double counting = 5711.99936056 -5650.56026349
entropy T*S EENTRO = 0.02264549
eigenvalues EBANDS = -560.86267137
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29720903 eV
energy without entropy = -90.31985452 energy(sigma->0) = -90.30475753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1923643E-02 (-0.6949639E-04)
number of electron 49.9999913 magnetization
augmentation part 2.0480396 magnetization
Broyden mixing:
rms(total) = 0.38114E-02 rms(broyden)= 0.38085E-02
rms(prec ) = 0.51874E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8826
6.1128 2.9033 2.5699 1.7776 1.0226 1.0226 1.1399 1.1399 1.1138 0.9872
0.9192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 972.57300586
-Hartree energ DENC = -2944.53034497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52301323
PAW double counting = 5708.81200812 -5647.36977395
entropy T*S EENTRO = 0.02275392
eigenvalues EBANDS = -560.96494608
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29913268 eV
energy without entropy = -90.32188659 energy(sigma->0) = -90.30671732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.6454038E-03 (-0.1490272E-04)
number of electron 49.9999913 magnetization
augmentation part 2.0473301 magnetization
Broyden mixing:
rms(total) = 0.23092E-02 rms(broyden)= 0.23087E-02
rms(prec ) = 0.29104E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8307
6.2339 2.8895 2.5240 1.8185 1.0951 1.0951 1.2086 1.2086 1.1042 1.1042
0.8931 0.7934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 972.57300586
-Hartree energ DENC = -2944.71218391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53072406
PAW double counting = 5712.56451248 -5651.12481761
entropy T*S EENTRO = 0.02260335
eigenvalues EBANDS = -560.78877352
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29977808 eV
energy without entropy = -90.32238143 energy(sigma->0) = -90.30731253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.3001595E-03 (-0.1048677E-04)
number of electron 49.9999913 magnetization
augmentation part 2.0469612 magnetization
Broyden mixing:
rms(total) = 0.85337E-03 rms(broyden)= 0.85182E-03
rms(prec ) = 0.12678E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9286
7.0178 3.7475 2.5710 2.2145 1.0805 1.0805 1.2398 1.1628 1.1628 0.9452
0.9452 0.9519 0.9519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 972.57300586
-Hartree energ DENC = -2944.67630500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52839290
PAW double counting = 5713.25054853 -5651.81066732
entropy T*S EENTRO = 0.02245941
eigenvalues EBANDS = -560.82266382
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30007824 eV
energy without entropy = -90.32253765 energy(sigma->0) = -90.30756471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 463
total energy-change (2. order) :-0.1685792E-03 (-0.1604222E-05)
number of electron 49.9999913 magnetization
augmentation part 2.0470272 magnetization
Broyden mixing:
rms(total) = 0.64825E-03 rms(broyden)= 0.64809E-03
rms(prec ) = 0.88222E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9269
7.2375 3.9920 2.5879 2.2692 1.6953 1.0890 1.0890 1.0411 1.0411 1.1195
1.1195 0.9510 0.8725 0.8725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 972.57300586
-Hartree energ DENC = -2944.64195208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52615710
PAW double counting = 5713.16351047 -5651.72334062
entropy T*S EENTRO = 0.02243141
eigenvalues EBANDS = -560.85521015
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30024682 eV
energy without entropy = -90.32267823 energy(sigma->0) = -90.30772396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.7536573E-04 (-0.1495663E-05)
number of electron 49.9999913 magnetization
augmentation part 2.0471195 magnetization
Broyden mixing:
rms(total) = 0.53921E-03 rms(broyden)= 0.53894E-03
rms(prec ) = 0.70182E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9565
7.5359 4.2438 2.5747 2.5747 1.8522 1.1067 1.1067 1.2309 1.2309 0.9916
0.9916 1.0608 1.0544 0.8966 0.8966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 972.57300586
-Hartree energ DENC = -2944.62550514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52565351
PAW double counting = 5713.11010611 -5651.66967874
entropy T*S EENTRO = 0.02242927
eigenvalues EBANDS = -560.87148425
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30032218 eV
energy without entropy = -90.32275146 energy(sigma->0) = -90.30779861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.4733896E-04 (-0.8435269E-06)
number of electron 49.9999913 magnetization
augmentation part 2.0470753 magnetization
Broyden mixing:
rms(total) = 0.35795E-03 rms(broyden)= 0.35780E-03
rms(prec ) = 0.46203E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9707
7.8102 4.3804 2.7133 2.7133 1.9888 1.6265 1.0860 1.0860 1.0627 1.0627
1.1506 1.1506 0.9515 0.9515 0.8988 0.8988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 972.57300586
-Hartree energ DENC = -2944.62711154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52598742
PAW double counting = 5712.75326467 -5651.31297605
entropy T*S EENTRO = 0.02242409
eigenvalues EBANDS = -560.87011517
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30036952 eV
energy without entropy = -90.32279361 energy(sigma->0) = -90.30784422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1132444E-04 (-0.4542721E-06)
number of electron 49.9999913 magnetization
augmentation part 2.0471238 magnetization
Broyden mixing:
rms(total) = 0.27386E-03 rms(broyden)= 0.27362E-03
rms(prec ) = 0.35321E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9230
7.8210 4.6437 2.6626 2.6626 2.2111 1.5816 1.1240 1.1240 1.0443 1.0443
1.1051 1.1051 0.9665 0.9665 0.8964 0.8660 0.8660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 972.57300586
-Hartree energ DENC = -2944.62261293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52571079
PAW double counting = 5712.53615135 -5651.09574909
entropy T*S EENTRO = 0.02239487
eigenvalues EBANDS = -560.87443290
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30038085 eV
energy without entropy = -90.32277572 energy(sigma->0) = -90.30784580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2719682E-05 (-0.1698141E-06)
number of electron 49.9999913 magnetization
augmentation part 2.0471238 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 972.57300586
-Hartree energ DENC = -2944.62623673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52593922
PAW double counting = 5712.60044831 -5651.16012593
entropy T*S EENTRO = 0.02237533
eigenvalues EBANDS = -560.87094082
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30038357 eV
energy without entropy = -90.32275890 energy(sigma->0) = -90.30784201
--------------------------------------------------------------------------------------------------------
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 -79.6223 2 -79.5274 3 -79.7206 4 -79.6939 5 -93.1214
6 -93.0445 7 -93.0376 8 -92.5408 9 -39.6887 10 -39.6318
11 -39.5824 12 -39.5399 13 -39.5825 14 -39.6182 15 -39.4863
16 -39.3952 17 -39.5455 18 -44.2102
E-fermi : -5.6831 XC(G=0): -2.6359 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3063 2.00000
2 -23.9730 2.00000
3 -23.6285 2.00000
4 -23.2850 2.00000
5 -14.0577 2.00000
6 -13.3935 2.00000
7 -12.5244 2.00000
8 -11.4947 2.00000
9 -10.4282 2.00000
10 -10.0041 2.00000
11 -9.4035 2.00000
12 -9.2966 2.00000
13 -8.8579 2.00000
14 -8.6919 2.00000
15 -8.3893 2.00000
16 -8.1691 2.00000
17 -7.8275 2.00000
18 -7.3065 2.00000
19 -7.2154 2.00000
20 -7.0532 2.00000
21 -6.8082 2.00000
22 -6.2557 2.00039
23 -6.2085 2.00129
24 -6.0115 2.04225
25 -5.8325 1.95071
26 -0.0066 0.00000
27 0.2052 0.00000
28 0.4282 0.00000
29 0.6470 0.00000
30 0.8892 0.00000
31 1.2584 0.00000
32 1.3763 0.00000
33 1.4761 0.00000
34 1.5940 0.00000
35 1.7230 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3067 2.00000
2 -23.9736 2.00000
3 -23.6290 2.00000
4 -23.2855 2.00000
5 -14.0579 2.00000
6 -13.3938 2.00000
7 -12.5248 2.00000
8 -11.4953 2.00000
9 -10.4270 2.00000
10 -10.0051 2.00000
11 -9.4053 2.00000
12 -9.2971 2.00000
13 -8.8572 2.00000
14 -8.6918 2.00000
15 -8.3896 2.00000
16 -8.1697 2.00000
17 -7.8283 2.00000
18 -7.3073 2.00000
19 -7.2165 2.00000
20 -7.0556 2.00000
21 -6.8093 2.00000
22 -6.2559 2.00039
23 -6.2086 2.00128
24 -6.0086 2.04359
25 -5.8380 1.96648
26 0.1238 0.00000
27 0.2562 0.00000
28 0.4313 0.00000
29 0.6399 0.00000
30 0.8031 0.00000
31 0.9857 0.00000
32 1.3602 0.00000
33 1.4160 0.00000
34 1.6285 0.00000
35 1.8221 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3067 2.00000
2 -23.9735 2.00000
3 -23.6290 2.00000
4 -23.2856 2.00000
5 -14.0570 2.00000
6 -13.3937 2.00000
7 -12.5272 2.00000
8 -11.4954 2.00000
9 -10.4237 2.00000
10 -10.0045 2.00000
11 -9.4034 2.00000
12 -9.3043 2.00000
13 -8.8571 2.00000
14 -8.6923 2.00000
15 -8.3905 2.00000
16 -8.1709 2.00000
17 -7.8289 2.00000
18 -7.3038 2.00000
19 -7.2131 2.00000
20 -7.0539 2.00000
21 -6.8072 2.00000
22 -6.2546 2.00040
23 -6.2126 2.00117
24 -6.0119 2.04208
25 -5.8300 1.94271
26 0.0044 0.00000
27 0.2337 0.00000
28 0.4158 0.00000
29 0.6346 0.00000
30 0.9757 0.00000
31 1.0294 0.00000
32 1.1775 0.00000
33 1.5652 0.00000
34 1.6277 0.00000
35 1.6877 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3068 2.00000
2 -23.9735 2.00000
3 -23.6291 2.00000
4 -23.2855 2.00000
5 -14.0579 2.00000
6 -13.3936 2.00000
7 -12.5249 2.00000
8 -11.4954 2.00000
9 -10.4278 2.00000
10 -10.0049 2.00000
11 -9.4046 2.00000
12 -9.2965 2.00000
13 -8.8581 2.00000
14 -8.6925 2.00000
15 -8.3891 2.00000
16 -8.1696 2.00000
17 -7.8295 2.00000
18 -7.3074 2.00000
19 -7.2159 2.00000
20 -7.0542 2.00000
21 -6.8078 2.00000
22 -6.2567 2.00038
23 -6.2091 2.00127
24 -6.0122 2.04191
25 -5.8342 1.95558
26 0.0883 0.00000
27 0.2303 0.00000
28 0.4637 0.00000
29 0.6227 0.00000
30 0.7572 0.00000
31 1.1804 0.00000
32 1.3430 0.00000
33 1.4902 0.00000
34 1.5911 0.00000
35 1.6756 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3068 2.00000
2 -23.9736 2.00000
3 -23.6289 2.00000
4 -23.2854 2.00000
5 -14.0571 2.00000
6 -13.3937 2.00000
7 -12.5272 2.00000
8 -11.4954 2.00000
9 -10.4223 2.00000
10 -10.0050 2.00000
11 -9.4048 2.00000
12 -9.3043 2.00000
13 -8.8561 2.00000
14 -8.6918 2.00000
15 -8.3903 2.00000
16 -8.1711 2.00000
17 -7.8291 2.00000
18 -7.3034 2.00000
19 -7.2132 2.00000
20 -7.0555 2.00000
21 -6.8077 2.00000
22 -6.2544 2.00041
23 -6.2121 2.00118
24 -6.0083 2.04370
25 -5.8347 1.95717
26 0.0812 0.00000
27 0.3168 0.00000
28 0.4824 0.00000
29 0.5682 0.00000
30 0.8249 0.00000
31 1.1262 0.00000
32 1.1903 0.00000
33 1.3631 0.00000
34 1.4699 0.00000
35 1.6439 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3066 2.00000
2 -23.9735 2.00000
3 -23.6291 2.00000
4 -23.2855 2.00000
5 -14.0571 2.00000
6 -13.3935 2.00000
7 -12.5274 2.00000
8 -11.4954 2.00000
9 -10.4231 2.00000
10 -10.0048 2.00000
11 -9.4040 2.00000
12 -9.3039 2.00000
13 -8.8568 2.00000
14 -8.6925 2.00000
15 -8.3897 2.00000
16 -8.1709 2.00000
17 -7.8300 2.00000
18 -7.3039 2.00000
19 -7.2127 2.00000
20 -7.0542 2.00000
21 -6.8062 2.00000
22 -6.2552 2.00040
23 -6.2129 2.00116
24 -6.0119 2.04209
25 -5.8306 1.94480
26 0.0640 0.00000
27 0.2681 0.00000
28 0.4079 0.00000
29 0.6678 0.00000
30 0.8784 0.00000
31 1.0631 0.00000
32 1.2770 0.00000
33 1.4381 0.00000
34 1.5303 0.00000
35 1.6407 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3067 2.00000
2 -23.9735 2.00000
3 -23.6289 2.00000
4 -23.2856 2.00000
5 -14.0579 2.00000
6 -13.3937 2.00000
7 -12.5249 2.00000
8 -11.4954 2.00000
9 -10.4265 2.00000
10 -10.0053 2.00000
11 -9.4058 2.00000
12 -9.2967 2.00000
13 -8.8569 2.00000
14 -8.6920 2.00000
15 -8.3890 2.00000
16 -8.1699 2.00000
17 -7.8296 2.00000
18 -7.3073 2.00000
19 -7.2161 2.00000
20 -7.0557 2.00000
21 -6.8084 2.00000
22 -6.2561 2.00039
23 -6.2084 2.00129
24 -6.0085 2.04364
25 -5.8388 1.96876
26 0.1646 0.00000
27 0.2585 0.00000
28 0.5335 0.00000
29 0.6660 0.00000
30 0.8425 0.00000
31 0.9824 0.00000
32 1.2174 0.00000
33 1.3599 0.00000
34 1.5603 0.00000
35 1.7996 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3062 2.00000
2 -23.9731 2.00000
3 -23.6286 2.00000
4 -23.2852 2.00000
5 -14.0569 2.00000
6 -13.3934 2.00000
7 -12.5270 2.00000
8 -11.4950 2.00000
9 -10.4215 2.00000
10 -10.0050 2.00000
11 -9.4051 2.00000
12 -9.3037 2.00000
13 -8.8553 2.00000
14 -8.6917 2.00000
15 -8.3891 2.00000
16 -8.1709 2.00000
17 -7.8298 2.00000
18 -7.3030 2.00000
19 -7.2124 2.00000
20 -7.0549 2.00000
21 -6.8062 2.00000
22 -6.2543 2.00041
23 -6.2115 2.00120
24 -6.0078 2.04393
25 -5.8348 1.95758
26 0.1289 0.00000
27 0.3111 0.00000
28 0.4815 0.00000
29 0.5886 0.00000
30 0.9328 0.00000
31 1.1450 0.00000
32 1.2242 0.00000
33 1.3711 0.00000
34 1.4224 0.00000
35 1.7149 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
13.668 -16.746 -0.048 -0.020 0.008 0.061 0.025 -0.011
-16.746 20.547 0.061 0.025 -0.011 -0.078 -0.032 0.014
-0.048 0.061 -10.244 0.015 -0.039 12.653 -0.020 0.052
-0.020 0.025 0.015 -10.243 0.063 -0.020 12.652 -0.084
0.008 -0.011 -0.039 0.063 -10.322 0.052 -0.084 12.757
0.061 -0.078 12.653 -0.020 0.052 -15.548 0.027 -0.070
0.025 -0.032 -0.020 12.652 -0.084 0.027 -15.546 0.113
-0.011 0.014 0.052 -0.084 12.757 -0.070 0.113 -15.688
total augmentation occupancy for first ion, spin component: 1
3.001 0.568 0.168 0.068 -0.030 0.068 0.027 -0.012
0.568 0.139 0.157 0.064 -0.028 0.031 0.013 -0.005
0.168 0.157 2.279 -0.031 0.077 0.289 -0.021 0.054
0.068 0.064 -0.031 2.286 -0.121 -0.021 0.289 -0.086
-0.030 -0.028 0.077 -0.121 2.434 0.054 -0.086 0.396
0.068 0.031 0.289 -0.021 0.054 0.041 -0.006 0.015
0.027 0.013 -0.021 0.289 -0.086 -0.006 0.042 -0.024
-0.012 -0.005 0.054 -0.086 0.396 0.015 -0.024 0.072
------------------------ 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 -89.88589 1166.39283 -103.93602 -58.60221 -76.63883 -658.34900
Hartree 702.09035 1530.43406 712.10535 -41.48895 -50.38794 -471.57741
E(xc) -204.53689 -203.32814 -204.52878 -0.04314 -0.06270 -0.42375
Local -1206.88483 -3230.91483 -1204.79649 96.01174 126.02558 1116.27705
n-local 16.46335 15.86307 16.19207 -0.25198 -0.17183 0.30002
augment 8.17140 5.51708 8.18301 0.25244 0.05665 0.53060
Kinetic 764.36026 705.79453 766.58544 4.24265 1.20375 12.76719
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6891920 -2.7083480 -2.6623565 0.1205487 0.0246757 -0.4752968
in kB -4.3085624 -4.3392537 -4.2655673 0.1931403 0.0395348 -0.7615098
external PRESSURE = -4.3044611 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
-----------------------------------------------------------------------------------------------
-.449E+02 0.194E+03 0.611E+02 0.484E+02 -.214E+03 -.691E+02 -.347E+01 0.198E+02 0.808E+01 -.116E-03 0.641E-04 0.366E-03
-.399E+02 -.394E+02 0.135E+03 0.263E+02 0.360E+02 -.144E+03 0.136E+02 0.334E+01 0.889E+01 0.270E-03 0.861E-03 0.513E-03
0.381E+02 0.656E+02 -.157E+03 -.280E+02 -.696E+02 0.169E+03 -.101E+02 0.403E+01 -.120E+02 -.526E-03 0.102E-02 0.365E-03
0.523E+02 -.131E+03 0.287E+02 -.383E+02 0.109E+03 -.547E+02 -.141E+02 0.212E+02 0.261E+02 -.423E-03 0.309E-03 0.538E-03
0.111E+03 0.141E+03 -.937E+01 -.114E+03 -.143E+03 0.891E+01 0.272E+01 0.217E+01 0.359E+00 -.861E-05 0.424E-03 0.450E-03
-.168E+03 0.614E+02 0.371E+02 0.172E+03 -.617E+02 -.368E+02 -.353E+01 0.296E+00 -.241E+00 0.302E-03 -.767E-03 0.417E-03
0.984E+02 -.577E+02 -.149E+03 -.100E+03 0.594E+02 0.152E+03 0.210E+01 -.167E+01 -.282E+01 -.183E-03 0.513E-03 0.143E-03
-.467E+02 -.145E+03 0.544E+02 0.474E+02 0.149E+03 -.552E+02 -.772E+00 -.410E+01 0.725E+00 -.308E-03 0.114E-02 0.172E-03
0.962E+01 0.426E+02 -.272E+02 -.962E+01 -.452E+02 0.290E+02 0.328E-01 0.257E+01 -.183E+01 -.397E-04 -.568E-04 0.552E-04
0.452E+02 0.157E+02 0.272E+02 -.476E+02 -.157E+02 -.292E+02 0.245E+01 -.397E-01 0.199E+01 -.368E-04 0.763E-04 0.751E-04
-.325E+02 0.237E+02 0.370E+02 0.339E+02 -.250E+02 -.393E+02 -.144E+01 0.136E+01 0.245E+01 0.419E-04 -.369E-04 -.257E-04
-.450E+02 0.260E+01 -.288E+02 0.469E+02 -.219E+01 0.311E+02 -.194E+01 -.377E+00 -.239E+01 0.538E-04 0.450E-04 0.899E-04
0.499E+02 -.519E+01 -.170E+02 -.532E+02 0.512E+01 0.173E+02 0.318E+01 0.838E-01 -.236E+00 0.878E-04 0.991E-04 0.446E-04
-.878E+01 -.172E+02 -.477E+02 0.102E+02 0.181E+02 0.506E+02 -.142E+01 -.889E+00 -.274E+01 -.887E-04 0.676E-04 -.650E-04
0.259E+02 -.304E+02 0.254E+02 -.287E+02 0.315E+02 -.259E+02 0.291E+01 -.110E+01 0.430E+00 -.508E-04 0.122E-04 0.104E-03
-.253E+02 -.227E+02 0.335E+02 0.272E+02 0.236E+02 -.360E+02 -.174E+01 -.919E+00 0.241E+01 -.184E-04 0.614E-04 -.401E-04
-.294E+02 -.289E+02 -.236E+02 0.307E+02 0.299E+02 0.262E+02 -.127E+01 -.103E+01 -.263E+01 -.111E-03 0.251E-04 0.724E-04
0.216E+02 -.105E+03 -.598E+01 -.228E+02 0.114E+03 0.622E+01 0.109E+01 -.854E+01 -.164E+00 -.869E-05 -.251E-03 0.100E-03
-----------------------------------------------------------------------------------------------
0.116E+02 -.363E+02 -.264E+02 -.284E-13 -.853E-13 0.120E-12 -.116E+02 0.363E+02 0.264E+02 -.116E-02 0.360E-02 0.337E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67536 2.33922 4.82806 0.001742 0.076051 0.020506
5.26602 4.78851 3.87379 0.064691 -0.034802 -0.054599
3.25788 3.67826 6.71540 0.043152 0.037484 0.065167
3.17414 6.16258 5.85349 -0.006889 -0.589150 0.168969
3.29974 2.37204 5.72932 -0.009213 -0.082609 -0.100710
5.88408 3.34645 4.33621 0.062389 -0.027561 0.040389
2.71300 5.17278 7.10399 0.072491 0.020302 -0.185324
5.32406 6.43958 3.85714 -0.077736 -0.079695 -0.042269
3.28298 1.15533 6.58665 0.027844 0.000893 -0.018095
2.13687 2.39164 4.79878 -0.032773 0.013230 0.013210
6.56610 2.69831 3.17528 -0.095862 0.040452 0.098202
6.82541 3.53568 5.48532 -0.027400 0.034592 -0.091282
1.23510 5.13803 7.21987 -0.135140 0.014305 0.050025
3.35988 5.58873 8.37086 0.020943 0.007696 0.114404
3.95785 6.98901 3.64806 0.080667 0.049399 -0.082815
6.16404 6.87418 2.70914 0.142681 0.001921 -0.085919
5.93740 6.94269 5.11997 -0.013449 0.058357 0.006854
3.04096 7.11214 5.89923 -0.118139 0.459137 0.083288
-----------------------------------------------------------------------------------
total drift: 0.014441 -0.011037 0.015986
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3003835666 eV
energy without entropy= -90.3227588997 energy(sigma->0) = -90.30784201
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.967 0.005 4.211
2 1.232 2.977 0.005 4.214
3 1.233 2.984 0.005 4.221
4 1.244 2.958 0.010 4.212
5 0.671 0.957 0.308 1.936
6 0.670 0.954 0.306 1.929
7 0.674 0.963 0.301 1.938
8 0.687 0.974 0.204 1.865
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.151 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.153 0.001 0.000 0.154
14 0.153 0.001 0.000 0.154
15 0.152 0.001 0.000 0.152
16 0.152 0.001 0.000 0.153
17 0.151 0.001 0.000 0.152
18 0.157 0.006 0.000 0.163
--------------------------------------------------
tot 9.17 15.74 1.14 26.06
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.325
User time (sec): 159.457
System time (sec): 0.868
Elapsed time (sec): 160.522
Maximum memory used (kb): 889420.
Average memory used (kb): N/A
Minor page faults: 151800
Major page faults: 0
Voluntary context switches: 2384