./iterations/neb0_image02_iter60_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 23:16:32
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 0.236 0.475- 5 1.64 6 1.65
2 0.544 0.475 0.374- 6 1.64 8 1.65
3 0.333 0.376 0.661- 5 1.64 7 1.64
4 0.282 0.636 0.601- 18 0.95 7 1.66
5 0.330 0.244 0.563- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.596 0.331 0.432- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.267 0.517 0.715- 13 1.49 14 1.49 3 1.64 4 1.66
8 0.528 0.638 0.380- 15 1.48 16 1.49 17 1.50 2 1.65
9 0.323 0.123 0.649- 5 1.49
10 0.213 0.252 0.470- 5 1.49
11 0.667 0.260 0.322- 6 1.48
12 0.683 0.354 0.551- 6 1.49
13 0.121 0.498 0.737- 7 1.49
14 0.341 0.555 0.839- 7 1.49
15 0.387 0.677 0.358- 8 1.48
16 0.614 0.698 0.274- 8 1.49
17 0.576 0.691 0.513- 8 1.50
18 0.338 0.711 0.616- 4 0.95
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)
0.468205400 0.236185390 0.475319750
0.544220870 0.474708190 0.374199790
0.332831830 0.376354310 0.661009410
0.281574860 0.636175870 0.600614780
0.329503490 0.244469550 0.563232070
0.595885920 0.330650310 0.431957370
0.267013560 0.516829870 0.715458150
0.528199680 0.638326820 0.380243340
0.322940280 0.122669030 0.648832830
0.212916720 0.252448100 0.470224730
0.666633140 0.259791700 0.322453050
0.683144400 0.354250880 0.550571910
0.121319210 0.497610480 0.737284530
0.340631370 0.554610440 0.839010110
0.387093000 0.676949510 0.357706610
0.614194690 0.698433120 0.274384620
0.575610440 0.690762670 0.512744500
0.338167280 0.711291730 0.615810450
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)
0.46820540 0.23618539 0.47531975
0.54422087 0.47470819 0.37419979
0.33283183 0.37635431 0.66100941
0.28157486 0.63617587 0.60061478
0.32950349 0.24446955 0.56323207
0.59588592 0.33065031 0.43195737
0.26701356 0.51682987 0.71545815
0.52819968 0.63832682 0.38024334
0.32294028 0.12266903 0.64883283
0.21291672 0.25244810 0.47022473
0.66663314 0.25979170 0.32245305
0.68314440 0.35425088 0.55057191
0.12131921 0.49761048 0.73728453
0.34063137 0.55461044 0.83901011
0.38709300 0.67694951 0.35770661
0.61419469 0.69843312 0.27438462
0.57561044 0.69076267 0.51274450
0.33816728 0.71129173 0.61581045
position of ions in cartesian coordinates (Angst):
4.68205400 2.36185390 4.75319750
5.44220870 4.74708190 3.74199790
3.32831830 3.76354310 6.61009410
2.81574860 6.36175870 6.00614780
3.29503490 2.44469550 5.63232070
5.95885920 3.30650310 4.31957370
2.67013560 5.16829870 7.15458150
5.28199680 6.38326820 3.80243340
3.22940280 1.22669030 6.48832830
2.12916720 2.52448100 4.70224730
6.66633140 2.59791700 3.22453050
6.83144400 3.54250880 5.50571910
1.21319210 4.97610480 7.37284530
3.40631370 5.54610440 8.39010110
3.87093000 6.76949510 3.57706610
6.14194690 6.98433120 2.74384620
5.75610440 6.90762670 5.12744500
3.38167280 7.11291730 6.15810450
--------------------------------------------------------------------------------------------------------
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 218261. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1511. 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 1335
Maximum index for augmentation-charges 4065 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3682536E+03 (-0.1429806E+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 = 910.91267095
-Hartree energ DENC = -2704.74053089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93156426
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00514285
eigenvalues EBANDS = -270.56982465
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.25355480 eV
energy without entropy = 368.25869765 energy(sigma->0) = 368.25526909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.3635891E+03 (-0.3488157E+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 = 910.91267095
-Hartree energ DENC = -2704.74053089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93156426
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00406254
eigenvalues EBANDS = -634.16809312
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.66449173 eV
energy without entropy = 4.66042918 energy(sigma->0) = 4.66313755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1003253E+03 (-0.9999093E+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 = 910.91267095
-Hartree energ DENC = -2704.74053089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93156426
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01785953
eigenvalues EBANDS = -734.50720017
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.66081833 eV
energy without entropy = -95.67867786 energy(sigma->0) = -95.66677151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4525825E+01 (-0.4515443E+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 = 910.91267095
-Hartree energ DENC = -2704.74053089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93156426
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02433462
eigenvalues EBANDS = -739.03949997
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.18664305 eV
energy without entropy = -100.21097766 energy(sigma->0) = -100.19475459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8754869E-01 (-0.8750516E-01)
number of electron 49.9999904 magnetization
augmentation part 2.6769809 magnetization
Broyden mixing:
rms(total) = 0.22225E+01 rms(broyden)= 0.22215E+01
rms(prec ) = 0.27340E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.91267095
-Hartree energ DENC = -2704.74053089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93156426
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02390396
eigenvalues EBANDS = -739.12661799
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.27419173 eV
energy without entropy = -100.29809569 energy(sigma->0) = -100.28215972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8634619E+01 (-0.3108096E+01)
number of electron 49.9999919 magnetization
augmentation part 2.1149790 magnetization
Broyden mixing:
rms(total) = 0.11693E+01 rms(broyden)= 0.11690E+01
rms(prec ) = 0.13034E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1669
1.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.91267095
-Hartree energ DENC = -2807.94146893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.68483967
PAW double counting = 3101.70494739 -3040.12374978
entropy T*S EENTRO = 0.01887846
eigenvalues EBANDS = -632.53084127
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.63957230 eV
energy without entropy = -91.65845077 energy(sigma->0) = -91.64586513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8206354E+00 (-0.1835912E+00)
number of electron 49.9999921 magnetization
augmentation part 2.0264386 magnetization
Broyden mixing:
rms(total) = 0.48360E+00 rms(broyden)= 0.48353E+00
rms(prec ) = 0.59142E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2583
1.1418 1.3748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.91267095
-Hartree energ DENC = -2834.35825679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.77778899
PAW double counting = 4726.07983076 -4664.61638236
entropy T*S EENTRO = 0.01791101
eigenvalues EBANDS = -607.26765067
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.81893690 eV
energy without entropy = -90.83684791 energy(sigma->0) = -90.82490724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3878094E+00 (-0.5558472E-01)
number of electron 49.9999921 magnetization
augmentation part 2.0495316 magnetization
Broyden mixing:
rms(total) = 0.16966E+00 rms(broyden)= 0.16965E+00
rms(prec ) = 0.23234E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4683
2.2026 1.1011 1.1011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.91267095
-Hartree energ DENC = -2849.43698427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.00939748
PAW double counting = 5428.77818234 -5367.31747253
entropy T*S EENTRO = 0.01698503
eigenvalues EBANDS = -593.02905773
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43112752 eV
energy without entropy = -90.44811255 energy(sigma->0) = -90.43678920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9155287E-01 (-0.1405696E-01)
number of electron 49.9999920 magnetization
augmentation part 2.0529394 magnetization
Broyden mixing:
rms(total) = 0.43330E-01 rms(broyden)= 0.43307E-01
rms(prec ) = 0.87372E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5133
2.3700 1.1069 1.1069 1.4695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.91267095
-Hartree energ DENC = -2865.82192049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.05477543
PAW double counting = 5736.57403301 -5675.17004351
entropy T*S EENTRO = 0.01678374
eigenvalues EBANDS = -577.54102498
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33957465 eV
energy without entropy = -90.35635839 energy(sigma->0) = -90.34516923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.6628886E-02 (-0.4677233E-02)
number of electron 49.9999921 magnetization
augmentation part 2.0421014 magnetization
Broyden mixing:
rms(total) = 0.31979E-01 rms(broyden)= 0.31966E-01
rms(prec ) = 0.55106E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5530
2.3044 2.3044 0.9149 1.1208 1.1208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.91267095
-Hartree energ DENC = -2874.78992013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42654060
PAW double counting = 5769.51093185 -5708.12089259
entropy T*S EENTRO = 0.01642710
eigenvalues EBANDS = -568.92385473
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33294577 eV
energy without entropy = -90.34937287 energy(sigma->0) = -90.33842147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3809339E-02 (-0.7445686E-03)
number of electron 49.9999921 magnetization
augmentation part 2.0445736 magnetization
Broyden mixing:
rms(total) = 0.14272E-01 rms(broyden)= 0.14270E-01
rms(prec ) = 0.32901E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5569
2.7056 1.9300 1.0235 1.2138 1.2343 1.2343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.91267095
-Hartree energ DENC = -2876.06503218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38339323
PAW double counting = 5716.14770513 -5654.72380871
entropy T*S EENTRO = 0.01635638
eigenvalues EBANDS = -567.64319110
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33675510 eV
energy without entropy = -90.35311149 energy(sigma->0) = -90.34220723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3396605E-02 (-0.6650212E-03)
number of electron 49.9999921 magnetization
augmentation part 2.0483577 magnetization
Broyden mixing:
rms(total) = 0.12736E-01 rms(broyden)= 0.12727E-01
rms(prec ) = 0.23102E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5328
2.7287 2.5580 0.9502 1.1402 1.1402 1.1062 1.1062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.91267095
-Hartree energ DENC = -2878.56445980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45687963
PAW double counting = 5715.76796056 -5654.33188787
entropy T*S EENTRO = 0.01640596
eigenvalues EBANDS = -565.23287233
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34015171 eV
energy without entropy = -90.35655767 energy(sigma->0) = -90.34562036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.2698417E-02 (-0.1322052E-03)
number of electron 49.9999921 magnetization
augmentation part 2.0476308 magnetization
Broyden mixing:
rms(total) = 0.77892E-02 rms(broyden)= 0.77883E-02
rms(prec ) = 0.15062E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6824
3.4917 2.5210 2.1451 0.9318 1.0929 1.0929 1.0920 1.0920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.91267095
-Hartree energ DENC = -2879.32374385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43585741
PAW double counting = 5695.91965798 -5634.47912982
entropy T*S EENTRO = 0.01628547
eigenvalues EBANDS = -564.45959946
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34285013 eV
energy without entropy = -90.35913559 energy(sigma->0) = -90.34827862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3144433E-02 (-0.1373690E-03)
number of electron 49.9999921 magnetization
augmentation part 2.0462259 magnetization
Broyden mixing:
rms(total) = 0.55069E-02 rms(broyden)= 0.55039E-02
rms(prec ) = 0.89875E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7239
4.3955 2.4391 2.4391 1.0117 1.0117 1.1438 1.1438 1.0502 0.8798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.91267095
-Hartree energ DENC = -2880.86174894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47483440
PAW double counting = 5708.13326408 -5646.69340426
entropy T*S EENTRO = 0.01617525
eigenvalues EBANDS = -562.96293724
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34599456 eV
energy without entropy = -90.36216981 energy(sigma->0) = -90.35138631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.2383483E-02 (-0.4147410E-04)
number of electron 49.9999921 magnetization
augmentation part 2.0452524 magnetization
Broyden mixing:
rms(total) = 0.41369E-02 rms(broyden)= 0.41355E-02
rms(prec ) = 0.61875E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7884
5.2644 2.6983 2.2480 1.4891 1.0782 1.0782 1.0946 1.0946 0.9192 0.9192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.91267095
-Hartree energ DENC = -2881.36568393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48730778
PAW double counting = 5712.76359580 -5651.32697595
entropy T*S EENTRO = 0.01618652
eigenvalues EBANDS = -562.47063041
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34837804 eV
energy without entropy = -90.36456456 energy(sigma->0) = -90.35377355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1338909E-02 (-0.5903703E-04)
number of electron 49.9999921 magnetization
augmentation part 2.0469514 magnetization
Broyden mixing:
rms(total) = 0.32111E-02 rms(broyden)= 0.32077E-02
rms(prec ) = 0.45528E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8814
5.8601 2.9467 2.6399 1.8274 1.0435 1.0435 1.1548 1.1548 1.2191 0.9117
0.8936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.91267095
-Hartree energ DENC = -2881.25314785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47082208
PAW double counting = 5706.31012573 -5644.86949770
entropy T*S EENTRO = 0.01620703
eigenvalues EBANDS = -562.57204840
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34971695 eV
energy without entropy = -90.36592399 energy(sigma->0) = -90.35511930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 837
total energy-change (2. order) :-0.9028741E-03 (-0.1905876E-04)
number of electron 49.9999921 magnetization
augmentation part 2.0469220 magnetization
Broyden mixing:
rms(total) = 0.17187E-02 rms(broyden)= 0.17180E-02
rms(prec ) = 0.22519E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8371
6.3310 3.0000 2.5174 2.0129 1.0238 1.0238 1.1360 1.1360 1.1182 0.9421
0.9421 0.8621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.91267095
-Hartree energ DENC = -2881.34628420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47209897
PAW double counting = 5709.15609529 -5647.71607625
entropy T*S EENTRO = 0.01617024
eigenvalues EBANDS = -562.48044603
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35061983 eV
energy without entropy = -90.36679007 energy(sigma->0) = -90.35600991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1206996E-03 (-0.3462376E-05)
number of electron 49.9999921 magnetization
augmentation part 2.0467530 magnetization
Broyden mixing:
rms(total) = 0.10044E-02 rms(broyden)= 0.10040E-02
rms(prec ) = 0.14006E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8950
6.6266 3.2671 2.4736 2.4736 1.5327 1.1456 1.1456 1.0839 1.0839 0.9022
0.9022 0.9990 0.9990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.91267095
-Hartree energ DENC = -2881.32872112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47113126
PAW double counting = 5709.09396862 -5647.65398499
entropy T*S EENTRO = 0.01617302
eigenvalues EBANDS = -562.49712945
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35074053 eV
energy without entropy = -90.36691354 energy(sigma->0) = -90.35613153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 561
total energy-change (2. order) :-0.2287909E-03 (-0.3566076E-05)
number of electron 49.9999921 magnetization
augmentation part 2.0465165 magnetization
Broyden mixing:
rms(total) = 0.40862E-03 rms(broyden)= 0.40800E-03
rms(prec ) = 0.60346E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9289
7.3448 4.0377 2.6370 2.2788 1.6653 1.0040 1.0040 1.1136 1.1136 1.0705
1.0705 0.9534 0.8556 0.8556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.91267095
-Hartree energ DENC = -2881.32029772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47072572
PAW double counting = 5710.00483669 -5648.56496253
entropy T*S EENTRO = 0.01616394
eigenvalues EBANDS = -562.50525756
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35096932 eV
energy without entropy = -90.36713326 energy(sigma->0) = -90.35635730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.4340804E-04 (-0.3040216E-06)
number of electron 49.9999921 magnetization
augmentation part 2.0464680 magnetization
Broyden mixing:
rms(total) = 0.38670E-03 rms(broyden)= 0.38664E-03
rms(prec ) = 0.52437E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9689
7.5496 4.1323 2.6311 2.2206 2.2206 1.0308 1.0308 1.2230 1.2230 1.2191
1.2191 0.9829 0.9829 0.9337 0.9337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.91267095
-Hartree energ DENC = -2881.31622288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47069915
PAW double counting = 5710.15678137 -5648.71700840
entropy T*S EENTRO = 0.01616697
eigenvalues EBANDS = -562.50925107
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35101272 eV
energy without entropy = -90.36717970 energy(sigma->0) = -90.35640172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 406
total energy-change (2. order) :-0.5569382E-04 (-0.8174204E-06)
number of electron 49.9999921 magnetization
augmentation part 2.0464507 magnetization
Broyden mixing:
rms(total) = 0.20617E-03 rms(broyden)= 0.20601E-03
rms(prec ) = 0.26862E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9884
7.7641 4.6312 2.7281 2.7281 2.1230 1.6600 1.0213 1.0213 1.1508 1.1508
1.1076 1.1076 0.9090 0.9090 0.9014 0.9014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.91267095
-Hartree energ DENC = -2881.30701371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47055874
PAW double counting = 5709.60506834 -5648.16530904
entropy T*S EENTRO = 0.01617404
eigenvalues EBANDS = -562.51836894
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35106842 eV
energy without entropy = -90.36724246 energy(sigma->0) = -90.35645976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1112153E-04 (-0.3423371E-06)
number of electron 49.9999921 magnetization
augmentation part 2.0465279 magnetization
Broyden mixing:
rms(total) = 0.24091E-03 rms(broyden)= 0.24080E-03
rms(prec ) = 0.30348E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9438
7.7960 4.7838 2.7738 2.7738 2.1017 1.7469 1.0658 1.0658 1.0753 1.0753
1.0693 1.0693 0.9772 0.9772 0.9117 0.9117 0.8693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.91267095
-Hartree energ DENC = -2881.29459060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46986187
PAW double counting = 5709.30860407 -5647.86871925
entropy T*S EENTRO = 0.01617120
eigenvalues EBANDS = -562.53022898
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35107954 eV
energy without entropy = -90.36725074 energy(sigma->0) = -90.35646994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.1462927E-05 (-0.5854649E-07)
number of electron 49.9999921 magnetization
augmentation part 2.0465279 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.91267095
-Hartree energ DENC = -2881.29667215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46995800
PAW double counting = 5709.36208838 -5647.92224237
entropy T*S EENTRO = 0.01616902
eigenvalues EBANDS = -562.52820403
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35108100 eV
energy without entropy = -90.36725002 energy(sigma->0) = -90.35647068
--------------------------------------------------------------------------------------------------------
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 -79.6392 2 -79.6254 3 -79.7078 4 -79.6494 5 -93.1392
6 -93.0576 7 -93.0650 8 -92.6693 9 -39.6685 10 -39.6476
11 -39.6124 12 -39.6003 13 -39.6431 14 -39.7292 15 -39.6336
16 -39.5412 17 -39.6709 18 -44.2276
E-fermi : -5.7405 XC(G=0): -2.6445 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2587 2.00000
2 -24.0143 2.00000
3 -23.6592 2.00000
4 -23.3279 2.00000
5 -14.0560 2.00000
6 -13.4554 2.00000
7 -12.5891 2.00000
8 -11.5578 2.00000
9 -10.4871 2.00000
10 -9.8746 2.00000
11 -9.4468 2.00000
12 -9.3328 2.00000
13 -8.9363 2.00000
14 -8.5756 2.00000
15 -8.5133 2.00000
16 -8.1886 2.00000
17 -7.8093 2.00000
18 -7.5751 2.00000
19 -7.1105 2.00000
20 -6.9090 2.00000
21 -6.8269 2.00000
22 -6.4151 2.00002
23 -6.2804 2.00091
24 -6.1502 2.01363
25 -5.9035 1.98752
26 0.0130 0.00000
27 0.0914 0.00000
28 0.5938 0.00000
29 0.6288 0.00000
30 0.7171 0.00000
31 1.1933 0.00000
32 1.3635 0.00000
33 1.5232 0.00000
34 1.5817 0.00000
35 1.7808 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2592 2.00000
2 -24.0148 2.00000
3 -23.6596 2.00000
4 -23.3284 2.00000
5 -14.0562 2.00000
6 -13.4557 2.00000
7 -12.5896 2.00000
8 -11.5583 2.00000
9 -10.4865 2.00000
10 -9.8750 2.00000
11 -9.4483 2.00000
12 -9.3339 2.00000
13 -8.9362 2.00000
14 -8.5760 2.00000
15 -8.5129 2.00000
16 -8.1888 2.00000
17 -7.8104 2.00000
18 -7.5755 2.00000
19 -7.1128 2.00000
20 -6.9104 2.00000
21 -6.8282 2.00000
22 -6.4163 2.00002
23 -6.2819 2.00087
24 -6.1459 2.01466
25 -5.9076 1.99708
26 0.0722 0.00000
27 0.1982 0.00000
28 0.5231 0.00000
29 0.6974 0.00000
30 0.7366 0.00000
31 0.9546 0.00000
32 1.2999 0.00000
33 1.4669 0.00000
34 1.6364 0.00000
35 1.7628 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2593 2.00000
2 -24.0148 2.00000
3 -23.6595 2.00000
4 -23.3284 2.00000
5 -14.0555 2.00000
6 -13.4555 2.00000
7 -12.5917 2.00000
8 -11.5585 2.00000
9 -10.4836 2.00000
10 -9.8742 2.00000
11 -9.4466 2.00000
12 -9.3378 2.00000
13 -8.9357 2.00000
14 -8.5757 2.00000
15 -8.5173 2.00000
16 -8.1900 2.00000
17 -7.8118 2.00000
18 -7.5744 2.00000
19 -7.1112 2.00000
20 -6.9069 2.00000
21 -6.8244 2.00000
22 -6.4211 2.00002
23 -6.2800 2.00092
24 -6.1502 2.01363
25 -5.8973 1.97167
26 0.0033 0.00000
27 0.1341 0.00000
28 0.4960 0.00000
29 0.6478 0.00000
30 0.9778 0.00000
31 1.0100 0.00000
32 1.1223 0.00000
33 1.5564 0.00000
34 1.5931 0.00000
35 1.6570 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2593 2.00000
2 -24.0148 2.00000
3 -23.6596 2.00000
4 -23.3283 2.00000
5 -14.0563 2.00000
6 -13.4555 2.00000
7 -12.5897 2.00000
8 -11.5585 2.00000
9 -10.4869 2.00000
10 -9.8754 2.00000
11 -9.4482 2.00000
12 -9.3326 2.00000
13 -8.9364 2.00000
14 -8.5755 2.00000
15 -8.5136 2.00000
16 -8.1891 2.00000
17 -7.8105 2.00000
18 -7.5760 2.00000
19 -7.1129 2.00000
20 -6.9068 2.00000
21 -6.8282 2.00000
22 -6.4170 2.00002
23 -6.2810 2.00089
24 -6.1508 2.01351
25 -5.9049 1.99073
26 0.0801 0.00000
27 0.1823 0.00000
28 0.4923 0.00000
29 0.6750 0.00000
30 0.7270 0.00000
31 1.0794 0.00000
32 1.2499 0.00000
33 1.4678 0.00000
34 1.6219 0.00000
35 1.6959 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2591 2.00000
2 -24.0148 2.00000
3 -23.6596 2.00000
4 -23.3283 2.00000
5 -14.0555 2.00000
6 -13.4555 2.00000
7 -12.5918 2.00000
8 -11.5582 2.00000
9 -10.4827 2.00000
10 -9.8742 2.00000
11 -9.4476 2.00000
12 -9.3385 2.00000
13 -8.9351 2.00000
14 -8.5756 2.00000
15 -8.5166 2.00000
16 -8.1896 2.00000
17 -7.8123 2.00000
18 -7.5741 2.00000
19 -7.1123 2.00000
20 -6.9081 2.00000
21 -6.8248 2.00000
22 -6.4213 2.00002
23 -6.2811 2.00089
24 -6.1448 2.01491
25 -5.9009 1.98109
26 0.0401 0.00000
27 0.2161 0.00000
28 0.5847 0.00000
29 0.6392 0.00000
30 0.8367 0.00000
31 1.0705 0.00000
32 1.1895 0.00000
33 1.3442 0.00000
34 1.5108 0.00000
35 1.6047 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2591 2.00000
2 -24.0147 2.00000
3 -23.6596 2.00000
4 -23.3285 2.00000
5 -14.0556 2.00000
6 -13.4553 2.00000
7 -12.5918 2.00000
8 -11.5586 2.00000
9 -10.4831 2.00000
10 -9.8747 2.00000
11 -9.4476 2.00000
12 -9.3373 2.00000
13 -8.9352 2.00000
14 -8.5749 2.00000
15 -8.5174 2.00000
16 -8.1899 2.00000
17 -7.8124 2.00000
18 -7.5746 2.00000
19 -7.1124 2.00000
20 -6.9043 2.00000
21 -6.8247 2.00000
22 -6.4222 2.00002
23 -6.2802 2.00091
24 -6.1499 2.01370
25 -5.8975 1.97221
26 0.0698 0.00000
27 0.1941 0.00000
28 0.4660 0.00000
29 0.6859 0.00000
30 0.8380 0.00000
31 1.0310 0.00000
32 1.2155 0.00000
33 1.4243 0.00000
34 1.5305 0.00000
35 1.6935 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2592 2.00000
2 -24.0147 2.00000
3 -23.6595 2.00000
4 -23.3284 2.00000
5 -14.0563 2.00000
6 -13.4556 2.00000
7 -12.5898 2.00000
8 -11.5584 2.00000
9 -10.4859 2.00000
10 -9.8753 2.00000
11 -9.4492 2.00000
12 -9.3332 2.00000
13 -8.9358 2.00000
14 -8.5753 2.00000
15 -8.5127 2.00000
16 -8.1888 2.00000
17 -7.8111 2.00000
18 -7.5757 2.00000
19 -7.1146 2.00000
20 -6.9078 2.00000
21 -6.8284 2.00000
22 -6.4174 2.00002
23 -6.2819 2.00088
24 -6.1455 2.01474
25 -5.9081 1.99817
26 0.0946 0.00000
27 0.2875 0.00000
28 0.5756 0.00000
29 0.6363 0.00000
30 0.8507 0.00000
31 0.9721 0.00000
32 1.1994 0.00000
33 1.3299 0.00000
34 1.4796 0.00000
35 1.6903 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2589 2.00000
2 -24.0143 2.00000
3 -23.6591 2.00000
4 -23.3281 2.00000
5 -14.0554 2.00000
6 -13.4551 2.00000
7 -12.5916 2.00000
8 -11.5581 2.00000
9 -10.4820 2.00000
10 -9.8743 2.00000
11 -9.4483 2.00000
12 -9.3376 2.00000
13 -8.9342 2.00000
14 -8.5744 2.00000
15 -8.5160 2.00000
16 -8.1893 2.00000
17 -7.8125 2.00000
18 -7.5737 2.00000
19 -7.1136 2.00000
20 -6.9051 2.00000
21 -6.8241 2.00000
22 -6.4221 2.00002
23 -6.2806 2.00090
24 -6.1442 2.01508
25 -5.9006 1.98034
26 0.0943 0.00000
27 0.2629 0.00000
28 0.5614 0.00000
29 0.5970 0.00000
30 0.9365 0.00000
31 1.1242 0.00000
32 1.1892 0.00000
33 1.3426 0.00000
34 1.4858 0.00000
35 1.6823 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
13.670 -16.749 -0.048 -0.022 0.006 0.060 0.027 -0.007
-16.749 20.552 0.061 0.027 -0.007 -0.077 -0.035 0.009
-0.048 0.061 -10.243 0.011 -0.037 12.653 -0.015 0.049
-0.022 0.027 0.011 -10.242 0.060 -0.015 12.651 -0.080
0.006 -0.007 -0.037 0.060 -10.333 0.049 -0.080 12.772
0.060 -0.077 12.653 -0.015 0.049 -15.547 0.020 -0.066
0.027 -0.035 -0.015 12.651 -0.080 0.020 -15.545 0.108
-0.007 0.009 0.049 -0.080 12.772 -0.066 0.108 -15.708
total augmentation occupancy for first ion, spin component: 1
3.004 0.569 0.167 0.074 -0.020 0.068 0.030 -0.008
0.569 0.140 0.156 0.070 -0.019 0.031 0.014 -0.004
0.167 0.156 2.273 -0.023 0.072 0.285 -0.015 0.050
0.074 0.070 -0.023 2.285 -0.119 -0.015 0.285 -0.083
-0.020 -0.019 0.072 -0.119 2.448 0.050 -0.083 0.407
0.068 0.031 0.285 -0.015 0.050 0.040 -0.005 0.014
0.030 0.014 -0.015 0.285 -0.083 -0.005 0.041 -0.023
-0.008 -0.004 0.050 -0.083 0.407 0.014 -0.023 0.075
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -29.73379 1072.37077 -131.72642 -54.06684 -36.46590 -588.83440
Hartree 730.94602 1463.94414 686.42109 -59.13678 -27.26716 -434.69890
E(xc) -204.38739 -203.41294 -204.48285 0.10642 0.01348 -0.26832
Local -1286.86753 -3079.92315 -1150.69721 122.42191 65.52673 1015.39960
n-local 17.19564 16.06512 15.49649 0.10915 -0.27408 -0.13717
augment 7.56883 6.00584 8.26388 -0.65190 -0.06254 0.23284
Kinetic 755.13093 714.67494 766.28295 -8.27592 -1.32351 7.98924
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6142372 -2.7422209 -2.9090132 0.5060346 0.1470132 -0.3171142
in kB -4.1884716 -4.3935242 -4.6607550 0.8107572 0.2355413 -0.5080732
external PRESSURE = -4.4142503 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
-----------------------------------------------------------------------------------------------
-.358E+02 0.190E+03 0.626E+02 0.382E+02 -.210E+03 -.714E+02 -.241E+01 0.197E+02 0.887E+01 0.726E-04 -.504E-03 0.276E-03
-.547E+02 -.428E+02 0.136E+03 0.477E+02 0.389E+02 -.149E+03 0.687E+01 0.396E+01 0.131E+02 0.516E-03 0.422E-03 0.457E-03
0.179E+02 0.520E+02 -.138E+03 -.435E+01 -.536E+02 0.147E+03 -.136E+02 0.159E+01 -.881E+01 -.188E-03 -.268E-03 0.190E-03
0.103E+03 -.139E+03 0.392E+02 -.126E+03 0.130E+03 -.679E+02 0.221E+02 0.893E+01 0.288E+02 -.326E-03 0.510E-03 0.129E-05
0.117E+03 0.134E+03 -.542E+01 -.119E+03 -.136E+03 0.519E+01 0.260E+01 0.209E+01 0.220E+00 -.390E-03 -.506E-03 0.109E-03
-.165E+03 0.632E+02 0.231E+02 0.169E+03 -.638E+02 -.229E+02 -.358E+01 0.638E+00 -.273E+00 0.689E-03 -.665E-03 0.286E-03
0.849E+02 -.370E+02 -.148E+03 -.865E+02 0.385E+02 0.151E+03 0.165E+01 -.137E+01 -.332E+01 -.213E-03 0.662E-03 -.624E-04
-.277E+02 -.144E+03 0.467E+02 0.275E+02 0.148E+03 -.471E+02 0.530E+00 -.371E+01 0.383E+00 -.495E-04 0.109E-02 0.947E-04
0.113E+02 0.422E+02 -.265E+02 -.114E+02 -.448E+02 0.283E+02 0.134E+00 0.257E+01 -.182E+01 -.429E-04 -.844E-04 0.152E-04
0.447E+02 0.136E+02 0.276E+02 -.471E+02 -.134E+02 -.296E+02 0.244E+01 -.165E+00 0.197E+01 -.533E-04 -.561E-04 0.346E-04
-.335E+02 0.258E+02 0.347E+02 0.350E+02 -.273E+02 -.371E+02 -.152E+01 0.153E+01 0.238E+01 0.783E-04 -.105E-03 -.130E-04
-.430E+02 0.160E+01 -.309E+02 0.448E+02 -.113E+01 0.334E+02 -.183E+01 -.498E+00 -.250E+01 0.874E-04 -.435E-04 0.493E-04
0.485E+02 0.746E+00 -.203E+02 -.516E+02 -.119E+01 0.208E+02 0.314E+01 0.381E+00 -.460E+00 -.349E-04 0.135E-04 0.166E-04
-.119E+02 -.148E+02 -.469E+02 0.134E+02 0.156E+02 0.496E+02 -.157E+01 -.783E+00 -.264E+01 -.538E-06 0.520E-04 0.563E-04
0.285E+02 -.254E+02 0.243E+02 -.317E+02 0.262E+02 -.249E+02 0.308E+01 -.811E+00 0.456E+00 0.291E-04 0.121E-03 0.309E-04
-.244E+02 -.258E+02 0.307E+02 0.262E+02 0.271E+02 -.329E+02 -.179E+01 -.126E+01 0.221E+01 -.985E-05 0.111E-03 0.104E-04
-.249E+02 -.289E+02 -.242E+02 0.259E+02 0.299E+02 0.268E+02 -.100E+01 -.105E+01 -.263E+01 -.280E-04 0.985E-04 -.166E-04
-.446E+02 -.899E+02 -.184E+02 0.504E+02 0.976E+02 0.198E+02 -.517E+01 -.709E+01 -.119E+01 -.239E-03 -.230E-03 -.514E-04
-----------------------------------------------------------------------------------------------
-.100E+02 -.246E+02 -.347E+02 0.000E+00 0.142E-13 -.639E-13 0.100E+02 0.246E+02 0.347E+02 -.102E-03 0.612E-03 0.148E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68205 2.36185 4.75320 -0.021605 0.043161 0.039106
5.44221 4.74708 3.74200 -0.058809 0.003447 -0.016691
3.32832 3.76354 6.61009 -0.059726 0.041317 0.038577
2.81575 6.36176 6.00615 -0.644856 -0.855796 0.087476
3.29503 2.44470 5.63232 -0.010988 -0.042757 -0.003761
5.95886 3.30650 4.31957 -0.028328 0.018942 -0.023985
2.67014 5.16830 7.15458 0.046620 0.185845 -0.244357
5.28200 6.38327 3.80243 0.253751 0.059769 -0.016396
3.22940 1.22669 6.48833 -0.001532 0.026106 -0.037985
2.12917 2.52448 4.70225 0.056363 -0.001877 0.040673
6.66633 2.59792 3.22453 0.028469 -0.033960 0.014186
6.83144 3.54251 5.50572 0.004684 -0.021892 -0.004048
1.21319 4.97610 7.37285 -0.000444 -0.061541 0.031248
3.40631 5.54610 8.39010 -0.013295 0.018266 0.046377
3.87093 6.76950 3.57707 -0.078299 0.018561 -0.067675
6.14195 6.98433 2.74385 0.027103 0.009045 -0.038987
5.75610 6.90763 5.12744 -0.072384 -0.028985 -0.033302
3.38167 7.11292 6.15810 0.573275 0.622350 0.189542
-----------------------------------------------------------------------------------
total drift: -0.004998 -0.023433 0.000599
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3510810024 eV
energy without entropy= -90.3672500250 energy(sigma->0) = -90.35647068
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.969 0.005 4.212
2 1.232 2.981 0.005 4.217
3 1.234 2.977 0.005 4.216
4 1.243 2.957 0.011 4.211
5 0.671 0.955 0.305 1.931
6 0.671 0.958 0.308 1.937
7 0.673 0.957 0.296 1.926
8 0.687 0.979 0.206 1.872
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.151 0.001 0.000 0.152
17 0.150 0.001 0.000 0.151
18 0.159 0.006 0.000 0.166
--------------------------------------------------
tot 9.17 15.75 1.14 26.06
total amount of memory used by VASP MPI-rank0 218261. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1511. 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): 162.542
User time (sec): 161.615
System time (sec): 0.928
Elapsed time (sec): 162.706
Maximum memory used (kb): 894368.
Average memory used (kb): N/A
Minor page faults: 154406
Major page faults: 0
Voluntary context switches: 4239