./iterations/neb0_image07_iter63_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 23:25:01
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 0.471 0.219 0.484- 6 1.65 5 1.65
2 0.550 0.464 0.403- 8 1.63 6 1.63
3 0.332 0.355 0.674- 7 1.64 5 1.65
4 0.368 0.588 0.551- 7 1.64 8 1.65
5 0.332 0.225 0.574- 9 1.49 10 1.50 3 1.65 1 1.65
6 0.599 0.313 0.443- 11 1.48 12 1.49 2 1.63 1 1.65
7 0.298 0.516 0.680- 14 1.48 13 1.48 4 1.64 3 1.64
8 0.501 0.610 0.456- 16 1.48 17 1.49 2 1.63 4 1.65
9 0.327 0.104 0.659- 5 1.49
10 0.216 0.234 0.480- 5 1.50
11 0.663 0.254 0.323- 6 1.48
12 0.692 0.328 0.558- 6 1.49
13 0.152 0.538 0.673- 7 1.48
14 0.354 0.571 0.806- 7 1.48
15 0.348 0.814 0.420- 18 0.74
16 0.482 0.684 0.329- 8 1.48
17 0.602 0.680 0.540- 8 1.49
18 0.322 0.776 0.478- 15 0.74
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)
0.470626700 0.218776780 0.483873690
0.550018540 0.463706500 0.403225080
0.331769990 0.355388240 0.674440670
0.367756420 0.588018360 0.550550970
0.332408680 0.225023020 0.573530610
0.599183900 0.313182530 0.443066630
0.298160800 0.516137250 0.680182820
0.501086530 0.610267010 0.455754610
0.327222250 0.103682790 0.659418500
0.215764020 0.233747880 0.479918980
0.662589280 0.254120680 0.323117130
0.692478730 0.327615620 0.558120630
0.151650100 0.537944120 0.672872850
0.354454640 0.571274970 0.805699120
0.347974260 0.813805660 0.419608290
0.482493900 0.684318700 0.328970230
0.602044750 0.679518340 0.540325550
0.322402650 0.775989510 0.478381590
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)
0.47062670 0.21877678 0.48387369
0.55001854 0.46370650 0.40322508
0.33176999 0.35538824 0.67444067
0.36775642 0.58801836 0.55055097
0.33240868 0.22502302 0.57353061
0.59918390 0.31318253 0.44306663
0.29816080 0.51613725 0.68018282
0.50108653 0.61026701 0.45575461
0.32722225 0.10368279 0.65941850
0.21576402 0.23374788 0.47991898
0.66258928 0.25412068 0.32311713
0.69247873 0.32761562 0.55812063
0.15165010 0.53794412 0.67287285
0.35445464 0.57127497 0.80569912
0.34797426 0.81380566 0.41960829
0.48249390 0.68431870 0.32897023
0.60204475 0.67951834 0.54032555
0.32240265 0.77598951 0.47838159
position of ions in cartesian coordinates (Angst):
4.70626700 2.18776780 4.83873690
5.50018540 4.63706500 4.03225080
3.31769990 3.55388240 6.74440670
3.67756420 5.88018360 5.50550970
3.32408680 2.25023020 5.73530610
5.99183900 3.13182530 4.43066630
2.98160800 5.16137250 6.80182820
5.01086530 6.10267010 4.55754610
3.27222250 1.03682790 6.59418500
2.15764020 2.33747880 4.79918980
6.62589280 2.54120680 3.23117130
6.92478730 3.27615620 5.58120630
1.51650100 5.37944120 6.72872850
3.54454640 5.71274970 8.05699120
3.47974260 8.13805660 4.19608290
4.82493900 6.84318700 3.28970230
6.02044750 6.79518340 5.40325550
3.22402650 7.75989510 4.78381590
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1349
Maximum index for augmentation-charges 4066 (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) : 0.3784110E+03 (-0.1428476E+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 = 1131.05622486
-Hartree energ DENC = -2919.97095194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.46634392
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00639579
eigenvalues EBANDS = -265.87184893
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 378.41098169 eV
energy without entropy = 378.40458590 energy(sigma->0) = 378.40884976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3739865E+03 (-0.3606499E+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 = 1131.05622486
-Hartree energ DENC = -2919.97095194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.46634392
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00582050
eigenvalues EBANDS = -639.85780521
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.42445012 eV
energy without entropy = 4.41862962 energy(sigma->0) = 4.42250996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1008111E+03 (-0.1004820E+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 = 1131.05622486
-Hartree energ DENC = -2919.97095194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.46634392
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01577346
eigenvalues EBANDS = -740.67887448
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.38666619 eV
energy without entropy = -96.40243965 energy(sigma->0) = -96.39192401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4481152E+01 (-0.4470719E+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 = 1131.05622486
-Hartree energ DENC = -2919.97095194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.46634392
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02180132
eigenvalues EBANDS = -745.16605482
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.86781867 eV
energy without entropy = -100.88961999 energy(sigma->0) = -100.87508577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8784037E-01 (-0.8780336E-01)
number of electron 50.0000015 magnetization
augmentation part 2.6996673 magnetization
Broyden mixing:
rms(total) = 0.22782E+01 rms(broyden)= 0.22774E+01
rms(prec ) = 0.27795E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.05622486
-Hartree energ DENC = -2919.97095194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.46634392
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02134848
eigenvalues EBANDS = -745.25344235
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.95565903 eV
energy without entropy = -100.97700752 energy(sigma->0) = -100.96277519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8638483E+01 (-0.3064988E+01)
number of electron 50.0000012 magnetization
augmentation part 2.1342199 magnetization
Broyden mixing:
rms(total) = 0.11942E+01 rms(broyden)= 0.11939E+01
rms(prec ) = 0.13273E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1973
1.1973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.05622486
-Hartree energ DENC = -3022.08838688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.24074891
PAW double counting = 3167.69886902 -3106.09348424
entropy T*S EENTRO = 0.02042290
eigenvalues EBANDS = -639.78672156
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.31717580 eV
energy without entropy = -92.33759870 energy(sigma->0) = -92.32398343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8831892E+00 (-0.1671130E+00)
number of electron 50.0000011 magnetization
augmentation part 2.0464043 magnetization
Broyden mixing:
rms(total) = 0.48253E+00 rms(broyden)= 0.48246E+00
rms(prec ) = 0.58755E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2802
1.1097 1.4507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.05622486
-Hartree energ DENC = -3049.27538768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.42516702
PAW double counting = 4908.74637385 -4847.27392764
entropy T*S EENTRO = 0.01746484
eigenvalues EBANDS = -613.76505304
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43398660 eV
energy without entropy = -91.45145145 energy(sigma->0) = -91.43980822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3849766E+00 (-0.5642871E-01)
number of electron 50.0000011 magnetization
augmentation part 2.0655986 magnetization
Broyden mixing:
rms(total) = 0.16280E+00 rms(broyden)= 0.16278E+00
rms(prec ) = 0.22329E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4697
2.1835 1.1128 1.1128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.05622486
-Hartree energ DENC = -3065.33133456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.72491166
PAW double counting = 5688.10431907 -5626.64415444
entropy T*S EENTRO = 0.01528457
eigenvalues EBANDS = -598.60941240
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.04901004 eV
energy without entropy = -91.06429460 energy(sigma->0) = -91.05410489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8499145E-01 (-0.1328879E-01)
number of electron 50.0000011 magnetization
augmentation part 2.0680341 magnetization
Broyden mixing:
rms(total) = 0.42886E-01 rms(broyden)= 0.42865E-01
rms(prec ) = 0.87518E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5866
2.4545 1.0981 1.0981 1.6958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.05622486
-Hartree energ DENC = -3081.32856446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71665482
PAW double counting = 5987.51867973 -5926.11316418
entropy T*S EENTRO = 0.01508165
eigenvalues EBANDS = -583.46408220
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.96401859 eV
energy without entropy = -90.97910024 energy(sigma->0) = -90.96904580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.1001182E-01 (-0.4854207E-02)
number of electron 50.0000011 magnetization
augmentation part 2.0571806 magnetization
Broyden mixing:
rms(total) = 0.31325E-01 rms(broyden)= 0.31312E-01
rms(prec ) = 0.54435E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6348
2.4681 2.4681 0.9386 1.1497 1.1497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.05622486
-Hartree energ DENC = -3091.79373509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.12677675
PAW double counting = 6004.48542681 -5943.09581404
entropy T*S EENTRO = 0.01535483
eigenvalues EBANDS = -573.38339208
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.95400677 eV
energy without entropy = -90.96936160 energy(sigma->0) = -90.95912504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.4304790E-02 (-0.1224791E-02)
number of electron 50.0000011 magnetization
augmentation part 2.0639360 magnetization
Broyden mixing:
rms(total) = 0.13785E-01 rms(broyden)= 0.13778E-01
rms(prec ) = 0.30129E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6415
2.7912 2.0820 1.7135 0.9444 1.1589 1.1589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.05622486
-Hartree energ DENC = -3092.91999710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.02826495
PAW double counting = 5918.83629046 -5857.39971297
entropy T*S EENTRO = 0.01524468
eigenvalues EBANDS = -572.20977763
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.95831156 eV
energy without entropy = -90.97355624 energy(sigma->0) = -90.96339312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3128950E-02 (-0.3571212E-03)
number of electron 50.0000011 magnetization
augmentation part 2.0656816 magnetization
Broyden mixing:
rms(total) = 0.13492E-01 rms(broyden)= 0.13491E-01
rms(prec ) = 0.21858E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7230
3.3260 2.6375 1.8065 1.0153 1.0153 1.1302 1.1302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.05622486
-Hartree energ DENC = -3095.80589059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.11646015
PAW double counting = 5933.70400972 -5872.26131916
entropy T*S EENTRO = 0.01521905
eigenvalues EBANDS = -569.42129573
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.96144051 eV
energy without entropy = -90.97665956 energy(sigma->0) = -90.96651353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) :-0.3694442E-02 (-0.1771880E-03)
number of electron 50.0000011 magnetization
augmentation part 2.0626971 magnetization
Broyden mixing:
rms(total) = 0.53030E-02 rms(broyden)= 0.52993E-02
rms(prec ) = 0.10094E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7795
4.1228 2.4993 2.2380 0.9482 1.0871 1.0871 1.1266 1.1266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.05622486
-Hartree energ DENC = -3097.37761242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.13133644
PAW double counting = 5933.68865167 -5872.24778352
entropy T*S EENTRO = 0.01529568
eigenvalues EBANDS = -567.86639887
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.96513495 eV
energy without entropy = -90.98043063 energy(sigma->0) = -90.97023351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2682496E-02 (-0.6671415E-04)
number of electron 50.0000011 magnetization
augmentation part 2.0615046 magnetization
Broyden mixing:
rms(total) = 0.48927E-02 rms(broyden)= 0.48913E-02
rms(prec ) = 0.74603E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9213
5.4559 2.6708 2.3774 1.5705 0.9186 1.1003 1.1003 1.0490 1.0490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.05622486
-Hartree energ DENC = -3098.27722190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.15685842
PAW double counting = 5945.63758336 -5884.19899364
entropy T*S EENTRO = 0.01531496
eigenvalues EBANDS = -566.99273471
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.96781744 eV
energy without entropy = -90.98313241 energy(sigma->0) = -90.97292243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2796171E-02 (-0.2968126E-04)
number of electron 50.0000011 magnetization
augmentation part 2.0615296 magnetization
Broyden mixing:
rms(total) = 0.35964E-02 rms(broyden)= 0.35960E-02
rms(prec ) = 0.49829E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9725
6.2912 2.8097 2.3953 1.9866 1.1040 1.1040 0.9432 0.9432 1.0739 1.0739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.05622486
-Hartree energ DENC = -3098.52746111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.15478691
PAW double counting = 5944.03632425 -5882.59947910
entropy T*S EENTRO = 0.01533371
eigenvalues EBANDS = -566.74149434
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.97061362 eV
energy without entropy = -90.98594733 energy(sigma->0) = -90.97572485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1121127E-02 (-0.3320914E-04)
number of electron 50.0000011 magnetization
augmentation part 2.0630686 magnetization
Broyden mixing:
rms(total) = 0.21698E-02 rms(broyden)= 0.21676E-02
rms(prec ) = 0.30082E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0438
6.8853 3.3070 2.5934 2.0136 1.0942 1.0942 1.3329 1.1570 1.1570 0.9237
0.9237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.05622486
-Hartree energ DENC = -3098.33051888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.13798251
PAW double counting = 5936.88610605 -5875.44605458
entropy T*S EENTRO = 0.01532066
eigenvalues EBANDS = -566.92594655
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.97173474 eV
energy without entropy = -90.98705540 energy(sigma->0) = -90.97684163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.6180479E-03 (-0.8644005E-05)
number of electron 50.0000011 magnetization
augmentation part 2.0628194 magnetization
Broyden mixing:
rms(total) = 0.13357E-02 rms(broyden)= 0.13352E-02
rms(prec ) = 0.16775E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0252
7.0942 3.6221 2.6200 2.1859 1.7986 1.1031 1.1031 1.1105 1.1105 0.9264
0.9264 0.7022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.05622486
-Hartree energ DENC = -3098.35239226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.13928609
PAW double counting = 5938.75567287 -5877.31631906
entropy T*S EENTRO = 0.01532659
eigenvalues EBANDS = -566.90530309
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.97235279 eV
energy without entropy = -90.98767938 energy(sigma->0) = -90.97746165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.1718717E-03 (-0.3007523E-05)
number of electron 50.0000011 magnetization
augmentation part 2.0625989 magnetization
Broyden mixing:
rms(total) = 0.93339E-03 rms(broyden)= 0.93316E-03
rms(prec ) = 0.11746E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0460
7.3631 4.0001 2.5036 2.5036 1.8729 1.0828 1.0828 1.1567 1.1567 1.0424
1.0424 0.8701 0.9208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.05622486
-Hartree energ DENC = -3098.33665383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.13903973
PAW double counting = 5939.32295827 -5877.88370181
entropy T*S EENTRO = 0.01533010
eigenvalues EBANDS = -566.92087317
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.97252466 eV
energy without entropy = -90.98785476 energy(sigma->0) = -90.97763469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.7612727E-04 (-0.1700192E-05)
number of electron 50.0000011 magnetization
augmentation part 2.0624459 magnetization
Broyden mixing:
rms(total) = 0.36865E-03 rms(broyden)= 0.36799E-03
rms(prec ) = 0.50461E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9518
7.4063 4.0750 2.5352 2.5352 1.8353 1.1160 1.1160 1.1622 1.1622 1.0611
1.0611 0.9359 0.7879 0.5361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.05622486
-Hartree energ DENC = -3098.32720898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.13880384
PAW double counting = 5939.66352650 -5878.22445863
entropy T*S EENTRO = 0.01533202
eigenvalues EBANDS = -566.92997159
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.97260079 eV
energy without entropy = -90.98793281 energy(sigma->0) = -90.97771146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1579776E-04 (-0.7341549E-06)
number of electron 50.0000011 magnetization
augmentation part 2.0625146 magnetization
Broyden mixing:
rms(total) = 0.42963E-03 rms(broyden)= 0.42948E-03
rms(prec ) = 0.55679E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9517
7.6667 4.3465 2.5614 2.5614 1.6736 0.9729 0.9729 1.3476 1.1271 1.1271
1.1328 1.1328 0.9433 0.9433 0.7657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.05622486
-Hartree energ DENC = -3098.31839333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.13818000
PAW double counting = 5939.45680724 -5878.01756483
entropy T*S EENTRO = 0.01533068
eigenvalues EBANDS = -566.93835241
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.97261659 eV
energy without entropy = -90.98794727 energy(sigma->0) = -90.97772681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 415
total energy-change (2. order) :-0.1990773E-04 (-0.2756472E-06)
number of electron 50.0000011 magnetization
augmentation part 2.0625391 magnetization
Broyden mixing:
rms(total) = 0.21868E-03 rms(broyden)= 0.21859E-03
rms(prec ) = 0.28860E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9875
7.8773 4.7138 2.7743 2.6114 1.9161 1.9161 1.0002 1.0002 1.0833 1.0833
1.1245 1.1245 0.9408 0.9408 0.8468 0.8468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.05622486
-Hartree energ DENC = -3098.31900273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.13821080
PAW double counting = 5939.61488642 -5878.17567391
entropy T*S EENTRO = 0.01533097
eigenvalues EBANDS = -566.93776411
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.97263650 eV
energy without entropy = -90.98796747 energy(sigma->0) = -90.97774682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1619673E-04 (-0.2883541E-06)
number of electron 50.0000011 magnetization
augmentation part 2.0625041 magnetization
Broyden mixing:
rms(total) = 0.13859E-03 rms(broyden)= 0.13846E-03
rms(prec ) = 0.16744E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9818
7.9457 4.9793 2.9566 2.6109 2.1134 1.9192 1.0211 1.0211 1.1374 1.1374
1.1467 1.1467 0.9946 0.9946 0.9051 0.9051 0.7565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.05622486
-Hartree energ DENC = -3098.32656962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.13874901
PAW double counting = 5940.02851570 -5878.58940151
entropy T*S EENTRO = 0.01533058
eigenvalues EBANDS = -566.93065292
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.97265269 eV
energy without entropy = -90.98798327 energy(sigma->0) = -90.97776289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 485
total energy-change (2. order) :-0.3403974E-05 (-0.5743323E-07)
number of electron 50.0000011 magnetization
augmentation part 2.0625041 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.05622486
-Hartree energ DENC = -3098.32582063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.13872553
PAW double counting = 5939.96027161 -5878.52113963
entropy T*S EENTRO = 0.01532977
eigenvalues EBANDS = -566.93139881
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.97265610 eV
energy without entropy = -90.98798587 energy(sigma->0) = -90.97776602
--------------------------------------------------------------------------------------------------------
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 -79.6701 2 -79.6525 3 -79.7188 4 -79.7542 5 -93.1502
6 -93.0724 7 -93.1763 8 -93.1334 9 -39.6523 10 -39.6338
11 -39.7051 12 -39.6458 13 -39.7635 14 -39.7681 15 -40.3859
16 -39.6569 17 -39.6610 18 -40.5223
E-fermi : -5.7318 XC(G=0): -2.5708 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3612 2.00000
2 -23.8117 2.00000
3 -23.7976 2.00000
4 -23.2356 2.00000
5 -14.2985 2.00000
6 -13.0560 2.00000
7 -13.0320 2.00000
8 -11.0486 2.00000
9 -10.5255 2.00000
10 -9.9784 2.00000
11 -9.5914 2.00000
12 -9.2771 2.00000
13 -9.2002 2.00000
14 -8.9396 2.00000
15 -8.5513 2.00000
16 -8.4626 2.00000
17 -8.0207 2.00000
18 -7.6374 2.00000
19 -7.5659 2.00000
20 -7.1378 2.00000
21 -6.9399 2.00000
22 -6.7003 2.00000
23 -6.2228 2.00283
24 -6.1628 2.00940
25 -5.8954 1.98891
26 0.1720 0.00000
27 0.3636 0.00000
28 0.4464 0.00000
29 0.6344 0.00000
30 0.8181 0.00000
31 1.3168 0.00000
32 1.4392 0.00000
33 1.5174 0.00000
34 1.5903 0.00000
35 1.7366 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3616 2.00000
2 -23.8121 2.00000
3 -23.7982 2.00000
4 -23.2362 2.00000
5 -14.2987 2.00000
6 -13.0565 2.00000
7 -13.0323 2.00000
8 -11.0492 2.00000
9 -10.5249 2.00000
10 -9.9784 2.00000
11 -9.5924 2.00000
12 -9.2776 2.00000
13 -9.2014 2.00000
14 -8.9397 2.00000
15 -8.5512 2.00000
16 -8.4638 2.00000
17 -8.0211 2.00000
18 -7.6383 2.00000
19 -7.5668 2.00000
20 -7.1391 2.00000
21 -6.9410 2.00000
22 -6.7017 2.00000
23 -6.2192 2.00306
24 -6.1637 2.00924
25 -5.9012 2.00217
26 0.3109 0.00000
27 0.3819 0.00000
28 0.4949 0.00000
29 0.6592 0.00000
30 0.7755 0.00000
31 0.9695 0.00000
32 1.3829 0.00000
33 1.5177 0.00000
34 1.6583 0.00000
35 1.7360 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3616 2.00000
2 -23.8122 2.00000
3 -23.7981 2.00000
4 -23.2361 2.00000
5 -14.2978 2.00000
6 -13.0591 2.00000
7 -13.0324 2.00000
8 -11.0458 2.00000
9 -10.5083 2.00000
10 -9.9950 2.00000
11 -9.6045 2.00000
12 -9.2973 2.00000
13 -9.1990 2.00000
14 -8.9388 2.00000
15 -8.5201 2.00000
16 -8.4478 2.00000
17 -8.0422 2.00000
18 -7.6235 2.00000
19 -7.5662 2.00000
20 -7.1424 2.00000
21 -6.9346 2.00000
22 -6.7172 2.00000
23 -6.2215 2.00291
24 -6.1768 2.00724
25 -5.8890 1.97275
26 0.2463 0.00000
27 0.4251 0.00000
28 0.5299 0.00000
29 0.6372 0.00000
30 0.9184 0.00000
31 1.1819 0.00000
32 1.2682 0.00000
33 1.5209 0.00000
34 1.5466 0.00000
35 1.6987 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3616 2.00000
2 -23.8122 2.00000
3 -23.7982 2.00000
4 -23.2360 2.00000
5 -14.2987 2.00000
6 -13.0563 2.00000
7 -13.0322 2.00000
8 -11.0492 2.00000
9 -10.5256 2.00000
10 -9.9788 2.00000
11 -9.5918 2.00000
12 -9.2777 2.00000
13 -9.2010 2.00000
14 -8.9401 2.00000
15 -8.5517 2.00000
16 -8.4621 2.00000
17 -8.0219 2.00000
18 -7.6381 2.00000
19 -7.5668 2.00000
20 -7.1390 2.00000
21 -6.9389 2.00000
22 -6.7016 2.00000
23 -6.2242 2.00274
24 -6.1640 2.00919
25 -5.8973 1.99339
26 0.2812 0.00000
27 0.4175 0.00000
28 0.5395 0.00000
29 0.5780 0.00000
30 0.7722 0.00000
31 0.9139 0.00000
32 1.3494 0.00000
33 1.6033 0.00000
34 1.6722 0.00000
35 1.7840 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3616 2.00000
2 -23.8121 2.00000
3 -23.7982 2.00000
4 -23.2361 2.00000
5 -14.2977 2.00000
6 -13.0593 2.00000
7 -13.0323 2.00000
8 -11.0457 2.00000
9 -10.5073 2.00000
10 -9.9945 2.00000
11 -9.6052 2.00000
12 -9.2972 2.00000
13 -9.1997 2.00000
14 -8.9386 2.00000
15 -8.5194 2.00000
16 -8.4487 2.00000
17 -8.0420 2.00000
18 -7.6236 2.00000
19 -7.5664 2.00000
20 -7.1427 2.00000
21 -6.9352 2.00000
22 -6.7173 2.00000
23 -6.2171 2.00320
24 -6.1771 2.00720
25 -5.8942 1.98609
26 0.3462 0.00000
27 0.5169 0.00000
28 0.5711 0.00000
29 0.7067 0.00000
30 0.8915 0.00000
31 0.9369 0.00000
32 1.2961 0.00000
33 1.4289 0.00000
34 1.4639 0.00000
35 1.5962 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3615 2.00000
2 -23.8122 2.00000
3 -23.7982 2.00000
4 -23.2360 2.00000
5 -14.2978 2.00000
6 -13.0591 2.00000
7 -13.0323 2.00000
8 -11.0458 2.00000
9 -10.5079 2.00000
10 -9.9950 2.00000
11 -9.6044 2.00000
12 -9.2973 2.00000
13 -9.1995 2.00000
14 -8.9391 2.00000
15 -8.5198 2.00000
16 -8.4470 2.00000
17 -8.0428 2.00000
18 -7.6236 2.00000
19 -7.5661 2.00000
20 -7.1424 2.00000
21 -6.9331 2.00000
22 -6.7171 2.00000
23 -6.2220 2.00288
24 -6.1774 2.00716
25 -5.8901 1.97564
26 0.3495 0.00000
27 0.4227 0.00000
28 0.5592 0.00000
29 0.7033 0.00000
30 0.9318 0.00000
31 0.9916 0.00000
32 1.2340 0.00000
33 1.3877 0.00000
34 1.5692 0.00000
35 1.6742 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3616 2.00000
2 -23.8122 2.00000
3 -23.7981 2.00000
4 -23.2361 2.00000
5 -14.2987 2.00000
6 -13.0564 2.00000
7 -13.0323 2.00000
8 -11.0492 2.00000
9 -10.5246 2.00000
10 -9.9784 2.00000
11 -9.5924 2.00000
12 -9.2777 2.00000
13 -9.2018 2.00000
14 -8.9398 2.00000
15 -8.5512 2.00000
16 -8.4627 2.00000
17 -8.0217 2.00000
18 -7.6382 2.00000
19 -7.5670 2.00000
20 -7.1393 2.00000
21 -6.9395 2.00000
22 -6.7017 2.00000
23 -6.2201 2.00300
24 -6.1637 2.00924
25 -5.9023 2.00440
26 0.2917 0.00000
27 0.4386 0.00000
28 0.5727 0.00000
29 0.6749 0.00000
30 0.8561 0.00000
31 1.0162 0.00000
32 1.2526 0.00000
33 1.3621 0.00000
34 1.5546 0.00000
35 1.6907 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3611 2.00000
2 -23.8118 2.00000
3 -23.7978 2.00000
4 -23.2357 2.00000
5 -14.2976 2.00000
6 -13.0591 2.00000
7 -13.0321 2.00000
8 -11.0453 2.00000
9 -10.5069 2.00000
10 -9.9942 2.00000
11 -9.6047 2.00000
12 -9.2968 2.00000
13 -9.2000 2.00000
14 -8.9384 2.00000
15 -8.5188 2.00000
16 -8.4475 2.00000
17 -8.0421 2.00000
18 -7.6230 2.00000
19 -7.5659 2.00000
20 -7.1422 2.00000
21 -6.9333 2.00000
22 -6.7167 2.00000
23 -6.2174 2.00318
24 -6.1769 2.00722
25 -5.8946 1.98699
26 0.3759 0.00000
27 0.5085 0.00000
28 0.5737 0.00000
29 0.7143 0.00000
30 0.9852 0.00000
31 1.1631 0.00000
32 1.2131 0.00000
33 1.3131 0.00000
34 1.4827 0.00000
35 1.5726 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
13.675 -16.756 -0.047 -0.023 0.004 0.059 0.029 -0.005
-16.756 20.560 0.060 0.030 -0.005 -0.076 -0.038 0.006
-0.047 0.060 -10.250 0.010 -0.038 12.662 -0.013 0.050
-0.023 0.030 0.010 -10.249 0.060 -0.013 12.660 -0.080
0.004 -0.005 -0.038 0.060 -10.340 0.050 -0.080 12.782
0.059 -0.076 12.662 -0.013 0.050 -15.561 0.017 -0.068
0.029 -0.038 -0.013 12.660 -0.080 0.017 -15.558 0.107
-0.005 0.006 0.050 -0.080 12.782 -0.068 0.107 -15.721
total augmentation occupancy for first ion, spin component: 1
3.001 0.568 0.164 0.078 -0.014 0.067 0.032 -0.006
0.568 0.139 0.154 0.076 -0.013 0.031 0.015 -0.003
0.164 0.154 2.271 -0.026 0.075 0.284 -0.015 0.052
0.078 0.076 -0.026 2.284 -0.115 -0.015 0.285 -0.082
-0.014 -0.013 0.075 -0.115 2.444 0.052 -0.082 0.406
0.067 0.031 0.284 -0.015 0.052 0.040 -0.004 0.015
0.032 0.015 -0.015 0.285 -0.082 -0.004 0.041 -0.023
-0.006 -0.003 0.052 -0.082 0.406 0.015 -0.023 0.075
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 46.78496 1274.10164 -189.83252 -67.11719 -42.16924 -728.96959
Hartree 769.91238 1716.43140 611.98032 -52.82851 -33.39072 -474.44278
E(xc) -204.89530 -204.21247 -205.05786 -0.10404 -0.11627 -0.62854
Local -1397.23345 -3549.81634 -1008.44209 119.88723 72.92096 1179.74369
n-local 14.42374 14.40700 15.94814 0.49247 0.85538 0.07817
augment 7.68494 6.97715 7.75723 -0.04825 -0.06225 0.79029
Kinetic 753.71967 734.90834 757.01352 -1.78716 1.32091 23.65134
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.0699949 0.3297769 -3.1002062 -1.5054456 -0.6412322 0.2225786
in kB -3.3164989 0.5283611 -4.9670801 -2.4119908 -1.0273677 0.3566104
external PRESSURE = -2.5850726 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
-----------------------------------------------------------------------------------------------
-.364E+02 0.199E+03 0.704E+02 0.380E+02 -.219E+03 -.799E+02 -.166E+01 0.193E+02 0.966E+01 -.517E-04 -.278E-04 0.127E-03
-.113E+03 -.411E+02 0.172E+03 0.113E+03 0.420E+02 -.191E+03 0.356E+00 -.105E+01 0.191E+02 0.114E-03 -.486E-04 -.157E-03
0.647E+02 0.703E+02 -.193E+03 -.582E+02 -.767E+02 0.211E+03 -.648E+01 0.625E+01 -.183E+02 0.389E-04 -.184E-03 0.219E-03
0.931E+02 -.150E+03 0.243E-03 -.105E+03 0.159E+03 -.688E+01 0.114E+02 -.890E+01 0.668E+01 -.403E-04 0.234E-03 0.169E-03
0.120E+03 0.140E+03 -.110E+02 -.123E+03 -.142E+03 0.109E+02 0.260E+01 0.211E+01 0.847E-02 -.318E-04 0.443E-04 0.167E-03
-.174E+03 0.764E+02 0.388E+02 0.177E+03 -.763E+02 -.388E+02 -.316E+01 -.210E+00 -.531E-02 -.825E-05 0.117E-03 -.683E-04
0.111E+03 -.831E+02 -.143E+03 -.112E+03 0.844E+02 0.145E+03 0.167E+01 -.138E+01 -.220E+01 0.673E-04 -.856E-04 0.219E-04
-.792E+02 -.157E+03 0.557E+02 0.826E+02 0.159E+03 -.572E+02 -.331E+01 -.202E+01 0.155E+01 -.260E-04 -.766E-04 -.173E-04
0.117E+02 0.420E+02 -.283E+02 -.118E+02 -.446E+02 0.301E+02 0.105E+00 0.260E+01 -.186E+01 -.118E-04 -.225E-04 0.100E-04
0.462E+02 0.139E+02 0.272E+02 -.485E+02 -.138E+02 -.291E+02 0.242E+01 -.171E+00 0.195E+01 -.501E-05 -.106E-04 0.177E-04
-.325E+02 0.232E+02 0.395E+02 0.339E+02 -.246E+02 -.422E+02 -.138E+01 0.128E+01 0.265E+01 0.134E-04 -.180E-04 -.354E-04
-.462E+02 0.580E+01 -.297E+02 0.483E+02 -.562E+01 0.322E+02 -.198E+01 -.336E+00 -.243E+01 0.190E-04 0.725E-05 0.218E-04
0.518E+02 -.139E+02 -.116E+02 -.550E+02 0.144E+02 0.114E+02 0.317E+01 -.469E+00 0.150E+00 -.311E-04 -.410E-05 0.342E-04
-.583E+01 -.228E+02 -.494E+02 0.712E+01 0.240E+02 0.522E+02 -.122E+01 -.120E+01 -.273E+01 0.123E-04 0.179E-04 0.449E-04
0.516E+01 -.307E+02 0.285E+02 -.355E+01 0.338E+02 -.328E+02 -.172E+01 -.264E+01 0.411E+01 0.128E-04 0.188E-04 0.348E-04
-.278E+01 -.316E+02 0.446E+02 0.225E+01 0.332E+02 -.474E+02 0.335E+00 -.160E+01 0.281E+01 0.174E-04 0.352E-04 -.375E-04
-.401E+02 -.329E+02 -.195E+02 0.424E+02 0.344E+02 0.213E+02 -.213E+01 -.150E+01 -.179E+01 -.112E-05 0.251E-04 0.961E-05
0.248E+02 -.212E+02 -.597E+01 -.270E+02 0.189E+02 0.102E+02 0.187E+01 0.265E+01 -.410E+01 0.180E-04 0.269E-04 0.267E-04
-----------------------------------------------------------------------------------------------
-.932E+00 -.127E+02 -.153E+02 0.114E-12 0.249E-13 0.355E-14 0.932E+00 0.127E+02 0.152E+02 0.106E-03 0.491E-04 0.587E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70627 2.18777 4.83874 -0.018397 0.055719 0.109590
5.50019 4.63707 4.03225 0.177419 -0.111344 -0.113606
3.31770 3.55388 6.74441 -0.025185 -0.134755 0.075897
3.67756 5.88018 5.50551 0.034157 0.070145 -0.202584
3.32409 2.25023 5.73531 -0.064627 -0.093803 -0.010455
5.99184 3.13183 4.43067 0.010732 -0.100095 0.046654
2.98161 5.16137 6.80183 0.068267 -0.129005 -0.093125
5.01087 6.10267 4.55755 0.134272 -0.047096 0.023967
3.27222 1.03683 6.59419 -0.004947 0.017050 -0.062477
2.15764 2.33748 4.79919 0.108665 -0.019573 0.086794
6.62589 2.54121 3.23117 0.052475 -0.105443 -0.006615
6.92479 3.27616 5.58121 0.059834 -0.163333 0.059482
1.51650 5.37944 6.72873 -0.074038 0.023450 -0.044369
3.54455 5.71275 8.05699 0.061723 -0.006093 0.073484
3.47974 8.13806 4.19608 -0.107767 0.496075 -0.179289
4.82494 6.84319 3.28970 -0.199868 -0.008049 0.055191
6.02045 6.79518 5.40326 0.102675 -0.053559 0.025994
3.22403 7.75990 4.78382 -0.315390 0.309706 0.155468
-----------------------------------------------------------------------------------
total drift: -0.000143 0.015191 -0.023030
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.9726560959 eV
energy without entropy= -90.9879858692 energy(sigma->0) = -90.97776602
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 4.210
2 1.237 2.984 0.005 4.226
3 1.237 2.971 0.005 4.213
4 1.234 2.982 0.005 4.221
5 0.672 0.951 0.300 1.924
6 0.674 0.964 0.310 1.949
7 0.674 0.962 0.310 1.945
8 0.674 0.958 0.309 1.941
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 0.154
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.161 0.001 0.000 0.162
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.153
18 0.158 0.002 0.000 0.160
--------------------------------------------------
tot 9.18 15.75 1.25 26.18
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 161.417
User time (sec): 160.600
System time (sec): 0.816
Elapsed time (sec): 161.742
Maximum memory used (kb): 890244.
Average memory used (kb): N/A
Minor page faults: 183642
Major page faults: 0
Voluntary context switches: 4757