./iterations/neb0_image05_iter292_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 10:07:56
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 0.469 0.283 0.494- 5 1.64 6 1.64
2 0.614 0.505 0.529- 6 1.65 8 1.65
3 0.246 0.366 0.620- 7 1.64 5 1.64
4 0.182 0.614 0.515- 18 0.97 7 1.65
5 0.326 0.237 0.559- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.618 0.349 0.475- 11 1.48 12 1.48 1 1.64 2 1.65
7 0.228 0.527 0.649- 14 1.48 13 1.49 3 1.64 4 1.65
8 0.579 0.654 0.467- 16 1.49 15 1.49 17 1.51 2 1.65
9 0.347 0.139 0.669- 5 1.49
10 0.243 0.178 0.449- 5 1.49
11 0.648 0.349 0.330- 6 1.48
12 0.716 0.274 0.557- 6 1.48
13 0.121 0.554 0.749- 7 1.49
14 0.361 0.566 0.700- 7 1.48
15 0.550 0.747 0.580- 8 1.49
16 0.461 0.647 0.376- 8 1.49
17 0.698 0.703 0.387- 8 1.51
18 0.205 0.581 0.427- 4 0.97
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)
0.468771320 0.282641060 0.493839270
0.613654660 0.504835610 0.528768010
0.245806630 0.366345850 0.619957540
0.182427730 0.613709240 0.515477710
0.325783760 0.236674060 0.558519550
0.617537410 0.348995850 0.474812550
0.227793490 0.526939530 0.648802040
0.579174300 0.654119430 0.466643150
0.346685340 0.139361310 0.669393550
0.243277200 0.178231710 0.448675140
0.647622670 0.348585420 0.330031190
0.715543820 0.273893260 0.557004050
0.120886210 0.554293380 0.749333680
0.361273060 0.566273730 0.700119640
0.549578680 0.746676160 0.579668320
0.461483430 0.647018070 0.376082890
0.697931620 0.702591320 0.387172180
0.204854740 0.581333190 0.426757800
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)
0.46877132 0.28264106 0.49383927
0.61365466 0.50483561 0.52876801
0.24580663 0.36634585 0.61995754
0.18242773 0.61370924 0.51547771
0.32578376 0.23667406 0.55851955
0.61753741 0.34899585 0.47481255
0.22779349 0.52693953 0.64880204
0.57917430 0.65411943 0.46664315
0.34668534 0.13936131 0.66939355
0.24327720 0.17823171 0.44867514
0.64762267 0.34858542 0.33003119
0.71554382 0.27389326 0.55700405
0.12088621 0.55429338 0.74933368
0.36127306 0.56627373 0.70011964
0.54957868 0.74667616 0.57966832
0.46148343 0.64701807 0.37608289
0.69793162 0.70259132 0.38717218
0.20485474 0.58133319 0.42675780
position of ions in cartesian coordinates (Angst):
4.68771320 2.82641060 4.93839270
6.13654660 5.04835610 5.28768010
2.45806630 3.66345850 6.19957540
1.82427730 6.13709240 5.15477710
3.25783760 2.36674060 5.58519550
6.17537410 3.48995850 4.74812550
2.27793490 5.26939530 6.48802040
5.79174300 6.54119430 4.66643150
3.46685340 1.39361310 6.69393550
2.43277200 1.78231710 4.48675140
6.47622670 3.48585420 3.30031190
7.15543820 2.73893260 5.57004050
1.20886210 5.54293380 7.49333680
3.61273060 5.66273730 7.00119640
5.49578680 7.46676160 5.79668320
4.61483430 6.47018070 3.76082890
6.97931620 7.02591320 3.87172180
2.04854740 5.81333190 4.26757800
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3677002E+03 (-0.1430895E+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 = 900.57324772
-Hartree energ DENC = -2695.42444141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86946432
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.02303822
eigenvalues EBANDS = -270.01980878
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.70024163 eV
energy without entropy = 367.72327985 energy(sigma->0) = 367.70792104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.3629842E+03 (-0.3493027E+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 = 900.57324772
-Hartree energ DENC = -2695.42444141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86946432
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00605073
eigenvalues EBANDS = -633.03314475
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.71599460 eV
energy without entropy = 4.70994388 energy(sigma->0) = 4.71397769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.9987094E+02 (-0.9952427E+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 = 900.57324772
-Hartree energ DENC = -2695.42444141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86946432
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02671485
eigenvalues EBANDS = -732.92475186
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.15494838 eV
energy without entropy = -95.18166324 energy(sigma->0) = -95.16385333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4971784E+01 (-0.4958804E+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 = 900.57324772
-Hartree energ DENC = -2695.42444141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86946432
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02858515
eigenvalues EBANDS = -737.89840588
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.12673211 eV
energy without entropy = -100.15531726 energy(sigma->0) = -100.13626049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) :-0.1012042E+00 (-0.1011562E+00)
number of electron 49.9999904 magnetization
augmentation part 2.6738002 magnetization
Broyden mixing:
rms(total) = 0.22202E+01 rms(broyden)= 0.22191E+01
rms(prec ) = 0.27322E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.57324772
-Hartree energ DENC = -2695.42444141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86946432
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02848152
eigenvalues EBANDS = -737.99950644
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.22793629 eV
energy without entropy = -100.25641781 energy(sigma->0) = -100.23743013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8645651E+01 (-0.3105885E+01)
number of electron 49.9999921 magnetization
augmentation part 2.1096081 magnetization
Broyden mixing:
rms(total) = 0.11736E+01 rms(broyden)= 0.11732E+01
rms(prec ) = 0.13079E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1605
1.1605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.57324772
-Hartree energ DENC = -2798.48457301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.62914771
PAW double counting = 3100.10926080 -3038.52347461
entropy T*S EENTRO = 0.02491869
eigenvalues EBANDS = -631.54596367
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.58228517 eV
energy without entropy = -91.60720386 energy(sigma->0) = -91.59059140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8241374E+00 (-0.1777425E+00)
number of electron 49.9999922 magnetization
augmentation part 2.0252385 magnetization
Broyden mixing:
rms(total) = 0.48366E+00 rms(broyden)= 0.48358E+00
rms(prec ) = 0.59159E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2517
1.1229 1.3805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.57324772
-Hartree energ DENC = -2824.19799271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.68480104
PAW double counting = 4715.01703663 -4653.53977391
entropy T*S EENTRO = 0.02487105
eigenvalues EBANDS = -606.95548882
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75814781 eV
energy without entropy = -90.78301886 energy(sigma->0) = -90.76643816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3824220E+00 (-0.5284373E-01)
number of electron 49.9999921 magnetization
augmentation part 2.0452508 magnetization
Broyden mixing:
rms(total) = 0.17598E+00 rms(broyden)= 0.17596E+00
rms(prec ) = 0.23830E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4515
2.1821 1.0862 1.0862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.57324772
-Hartree energ DENC = -2839.46511591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.92515326
PAW double counting = 5418.13427454 -5356.66418280
entropy T*S EENTRO = 0.02551482
eigenvalues EBANDS = -592.53976863
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37572580 eV
energy without entropy = -90.40124063 energy(sigma->0) = -90.38423074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8896258E-01 (-0.1403621E-01)
number of electron 49.9999920 magnetization
augmentation part 2.0517135 magnetization
Broyden mixing:
rms(total) = 0.49926E-01 rms(broyden)= 0.49871E-01
rms(prec ) = 0.96995E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3602
2.2748 1.1390 1.1390 0.8878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.57324772
-Hartree energ DENC = -2854.85761148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.92211981
PAW double counting = 5735.34944646 -5673.93248705
entropy T*S EENTRO = 0.02523649
eigenvalues EBANDS = -578.00186639
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28676323 eV
energy without entropy = -90.31199972 energy(sigma->0) = -90.29517539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 765
total energy-change (2. order) : 0.9045817E-02 (-0.2313692E-02)
number of electron 49.9999921 magnetization
augmentation part 2.0445849 magnetization
Broyden mixing:
rms(total) = 0.31815E-01 rms(broyden)= 0.31784E-01
rms(prec ) = 0.66357E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4173
2.1995 2.0289 1.0693 1.0693 0.7195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.57324772
-Hartree energ DENC = -2860.23602795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.16356310
PAW double counting = 5762.16533751 -5700.76322419
entropy T*S EENTRO = 0.02521386
eigenvalues EBANDS = -572.84097866
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27771741 eV
energy without entropy = -90.30293127 energy(sigma->0) = -90.28612203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1018670E-02 (-0.1134748E-02)
number of electron 49.9999921 magnetization
augmentation part 2.0402873 magnetization
Broyden mixing:
rms(total) = 0.19174E-01 rms(broyden)= 0.19166E-01
rms(prec ) = 0.41535E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4778
2.4324 2.4324 1.1673 1.1673 0.9670 0.7005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.57324772
-Hartree energ DENC = -2865.43710243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31736711
PAW double counting = 5739.14432227 -5677.72746174
entropy T*S EENTRO = 0.02502571
eigenvalues EBANDS = -567.80928591
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27873608 eV
energy without entropy = -90.30376179 energy(sigma->0) = -90.28707799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.3759995E-02 (-0.5889021E-03)
number of electron 49.9999921 magnetization
augmentation part 2.0452660 magnetization
Broyden mixing:
rms(total) = 0.12837E-01 rms(broyden)= 0.12829E-01
rms(prec ) = 0.26236E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4523
2.6963 2.3607 1.1501 1.1501 1.1100 1.0216 0.6772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.57324772
-Hartree energ DENC = -2867.34805511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32059140
PAW double counting = 5698.87706454 -5637.43083106
entropy T*S EENTRO = 0.02512243
eigenvalues EBANDS = -565.93478719
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28249608 eV
energy without entropy = -90.30761850 energy(sigma->0) = -90.29087022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2390831E-02 (-0.1526388E-03)
number of electron 49.9999921 magnetization
augmentation part 2.0445201 magnetization
Broyden mixing:
rms(total) = 0.80827E-02 rms(broyden)= 0.80812E-02
rms(prec ) = 0.17644E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6035
3.5197 2.5406 1.7900 1.1462 1.1462 1.0040 1.0040 0.6775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.57324772
-Hartree energ DENC = -2869.21906609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37851698
PAW double counting = 5706.08033313 -5644.63587631
entropy T*S EENTRO = 0.02508291
eigenvalues EBANDS = -564.12227645
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28488691 eV
energy without entropy = -90.30996982 energy(sigma->0) = -90.29324788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 654
total energy-change (2. order) :-0.4407426E-02 (-0.2250590E-03)
number of electron 49.9999921 magnetization
augmentation part 2.0424765 magnetization
Broyden mixing:
rms(total) = 0.56944E-02 rms(broyden)= 0.56893E-02
rms(prec ) = 0.99900E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6557
4.1489 2.5262 2.2947 1.0264 1.0264 1.1164 1.1164 0.6805 0.9651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.57324772
-Hartree energ DENC = -2870.91196707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39638345
PAW double counting = 5704.45987806 -5643.01382747
entropy T*S EENTRO = 0.02510188
eigenvalues EBANDS = -562.45326211
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28929433 eV
energy without entropy = -90.31439622 energy(sigma->0) = -90.29766163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 893
total energy-change (2. order) :-0.2881384E-02 (-0.5994555E-04)
number of electron 49.9999921 magnetization
augmentation part 2.0432170 magnetization
Broyden mixing:
rms(total) = 0.23507E-02 rms(broyden)= 0.23493E-02
rms(prec ) = 0.50131E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8081
5.5210 2.7192 2.2792 1.6022 1.0794 1.0794 1.0909 1.0909 0.9390 0.6801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.57324772
-Hartree energ DENC = -2871.24749657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39525477
PAW double counting = 5707.04433063 -5645.59725594
entropy T*S EENTRO = 0.02510093
eigenvalues EBANDS = -562.12050845
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29217572 eV
energy without entropy = -90.31727665 energy(sigma->0) = -90.30054269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2017035E-02 (-0.3899273E-04)
number of electron 49.9999921 magnetization
augmentation part 2.0437221 magnetization
Broyden mixing:
rms(total) = 0.27735E-02 rms(broyden)= 0.27721E-02
rms(prec ) = 0.40992E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8022
6.0502 2.8347 2.2520 1.8440 1.1491 1.1491 0.6797 0.9986 0.9243 0.9715
0.9715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.57324772
-Hartree energ DENC = -2871.30856726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38491722
PAW double counting = 5704.22968375 -5642.78240230
entropy T*S EENTRO = 0.02508965
eigenvalues EBANDS = -562.05131273
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29419275 eV
energy without entropy = -90.31928240 energy(sigma->0) = -90.30255597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.7058975E-03 (-0.5766727E-05)
number of electron 49.9999921 magnetization
augmentation part 2.0437045 magnetization
Broyden mixing:
rms(total) = 0.15662E-02 rms(broyden)= 0.15658E-02
rms(prec ) = 0.25148E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9426
6.9094 3.3078 2.5627 1.9492 1.5711 1.0821 1.0821 1.1541 1.1541 0.6805
0.9289 0.9289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.57324772
-Hartree energ DENC = -2871.30342139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38165263
PAW double counting = 5704.93912099 -5643.49152478
entropy T*S EENTRO = 0.02510462
eigenvalues EBANDS = -562.05422964
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29489865 eV
energy without entropy = -90.32000327 energy(sigma->0) = -90.30326686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.6211722E-03 (-0.2305119E-04)
number of electron 49.9999921 magnetization
augmentation part 2.0431575 magnetization
Broyden mixing:
rms(total) = 0.20038E-02 rms(broyden)= 0.20018E-02
rms(prec ) = 0.25597E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9184
7.0530 3.6328 2.6161 2.1466 1.5550 1.0557 1.0557 1.1458 1.1458 0.6805
0.9645 0.9645 0.9237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.57324772
-Hartree energ DENC = -2871.36395502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38406368
PAW double counting = 5707.88990446 -5646.44322525
entropy T*S EENTRO = 0.02510192
eigenvalues EBANDS = -561.99580854
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29551982 eV
energy without entropy = -90.32062174 energy(sigma->0) = -90.30388713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.8488761E-04 (-0.3348366E-05)
number of electron 49.9999921 magnetization
augmentation part 2.0432194 magnetization
Broyden mixing:
rms(total) = 0.79908E-03 rms(broyden)= 0.79867E-03
rms(prec ) = 0.10374E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9331
7.4618 3.8704 2.5789 2.3463 1.5222 1.1791 1.1791 1.1922 1.1922 0.6805
1.0106 1.0106 0.9200 0.9200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.57324772
-Hartree energ DENC = -2871.34560074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38290186
PAW double counting = 5706.51945233 -5645.07244511
entropy T*S EENTRO = 0.02509112
eigenvalues EBANDS = -562.01340308
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29560471 eV
energy without entropy = -90.32069583 energy(sigma->0) = -90.30396842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 601
total energy-change (2. order) :-0.5949079E-04 (-0.4974559E-05)
number of electron 49.9999921 magnetization
augmentation part 2.0433989 magnetization
Broyden mixing:
rms(total) = 0.74172E-03 rms(broyden)= 0.74038E-03
rms(prec ) = 0.97090E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9045
7.6606 4.1622 2.6334 2.4016 1.4544 1.4544 1.0654 1.0654 1.1639 1.1639
0.6805 0.9144 0.9144 0.9169 0.9169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.57324772
-Hartree energ DENC = -2871.32754514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38204419
PAW double counting = 5705.78993002 -5644.34269725
entropy T*S EENTRO = 0.02508918
eigenvalues EBANDS = -562.03088412
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29566420 eV
energy without entropy = -90.32075338 energy(sigma->0) = -90.30402726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2375583E-04 (-0.3164257E-06)
number of electron 49.9999921 magnetization
augmentation part 2.0433745 magnetization
Broyden mixing:
rms(total) = 0.40649E-03 rms(broyden)= 0.40646E-03
rms(prec ) = 0.54021E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9403
7.8904 4.4260 2.7382 2.3999 1.8973 1.1236 1.1236 1.5767 1.0958 1.0958
0.6805 1.0885 1.0885 0.9665 0.9665 0.8875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.57324772
-Hartree energ DENC = -2871.32850309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38227467
PAW double counting = 5705.77885938 -5644.33174461
entropy T*S EENTRO = 0.02509336
eigenvalues EBANDS = -562.03006658
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29568796 eV
energy without entropy = -90.32078131 energy(sigma->0) = -90.30405241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 406
total energy-change (2. order) :-0.1600310E-04 (-0.8939860E-06)
number of electron 49.9999921 magnetization
augmentation part 2.0433335 magnetization
Broyden mixing:
rms(total) = 0.20369E-03 rms(broyden)= 0.20305E-03
rms(prec ) = 0.26889E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9200
7.9504 4.6273 2.8449 2.4163 1.8104 1.5597 1.5597 1.0777 1.0777 1.0854
1.0854 1.0828 1.0828 0.6805 0.8994 0.8997 0.8997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.57324772
-Hartree energ DENC = -2871.33094679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38254091
PAW double counting = 5705.81728504 -5644.37022989
entropy T*S EENTRO = 0.02509640
eigenvalues EBANDS = -562.02784854
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29570396 eV
energy without entropy = -90.32080036 energy(sigma->0) = -90.30406943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3439111E-05 (-0.1552214E-06)
number of electron 49.9999921 magnetization
augmentation part 2.0433335 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.57324772
-Hartree energ DENC = -2871.32919116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38246216
PAW double counting = 5705.76565668 -5644.31856315
entropy T*S EENTRO = 0.02509488
eigenvalues EBANDS = -562.02956572
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29570740 eV
energy without entropy = -90.32080227 energy(sigma->0) = -90.30407236
--------------------------------------------------------------------------------------------------------
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 -79.6913 2 -79.5743 3 -79.6686 4 -79.6354 5 -93.1356
6 -93.1214 7 -92.9924 8 -92.7244 9 -39.6324 10 -39.5925
11 -39.7411 12 -39.7349 13 -39.6237 14 -39.5208 15 -39.7084
16 -39.7735 17 -39.5576 18 -43.9858
E-fermi : -5.7525 XC(G=0): -2.6404 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2070 2.00000
2 -23.9839 2.00000
3 -23.6150 2.00000
4 -23.3027 2.00000
5 -14.1130 2.00000
6 -13.3622 2.00000
7 -12.5620 2.00000
8 -11.7467 2.00000
9 -10.4922 2.00000
10 -9.6210 2.00000
11 -9.4818 2.00000
12 -9.1810 2.00000
13 -8.9102 2.00000
14 -8.7366 2.00000
15 -8.3903 2.00000
16 -8.0252 2.00000
17 -7.9483 2.00000
18 -7.6118 2.00000
19 -7.3829 2.00000
20 -6.9273 2.00000
21 -6.8167 2.00000
22 -6.4134 2.00003
23 -6.3103 2.00058
24 -5.9612 2.05818
25 -5.8989 1.94099
26 -0.0162 0.00000
27 0.0903 0.00000
28 0.4010 0.00000
29 0.6467 0.00000
30 0.6646 0.00000
31 1.2226 0.00000
32 1.4605 0.00000
33 1.5297 0.00000
34 1.5794 0.00000
35 1.7641 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2075 2.00000
2 -23.9845 2.00000
3 -23.6155 2.00000
4 -23.3032 2.00000
5 -14.1132 2.00000
6 -13.3627 2.00000
7 -12.5622 2.00000
8 -11.7472 2.00000
9 -10.4923 2.00000
10 -9.6193 2.00000
11 -9.4816 2.00000
12 -9.1813 2.00000
13 -8.9168 2.00000
14 -8.7377 2.00000
15 -8.3863 2.00000
16 -8.0287 2.00000
17 -7.9491 2.00000
18 -7.6088 2.00000
19 -7.3830 2.00000
20 -6.9306 2.00000
21 -6.8180 2.00000
22 -6.4139 2.00003
23 -6.3112 2.00057
24 -5.9639 2.06012
25 -5.8991 1.94192
26 0.0899 0.00000
27 0.1572 0.00000
28 0.3806 0.00000
29 0.5618 0.00000
30 0.8735 0.00000
31 1.0168 0.00000
32 1.2647 0.00000
33 1.4329 0.00000
34 1.6236 0.00000
35 1.7758 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2076 2.00000
2 -23.9844 2.00000
3 -23.6156 2.00000
4 -23.3031 2.00000
5 -14.1131 2.00000
6 -13.3626 2.00000
7 -12.5630 2.00000
8 -11.7468 2.00000
9 -10.4891 2.00000
10 -9.6268 2.00000
11 -9.4805 2.00000
12 -9.1807 2.00000
13 -8.9093 2.00000
14 -8.7374 2.00000
15 -8.3959 2.00000
16 -8.0273 2.00000
17 -7.9468 2.00000
18 -7.6133 2.00000
19 -7.3815 2.00000
20 -6.9279 2.00000
21 -6.8164 2.00000
22 -6.4148 2.00003
23 -6.3130 2.00054
24 -5.9587 2.05610
25 -5.8991 1.94168
26 0.0034 0.00000
27 0.2477 0.00000
28 0.4980 0.00000
29 0.5353 0.00000
30 0.7320 0.00000
31 0.9573 0.00000
32 1.4194 0.00000
33 1.4892 0.00000
34 1.5437 0.00000
35 1.6274 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2076 2.00000
2 -23.9843 2.00000
3 -23.6155 2.00000
4 -23.3032 2.00000
5 -14.1133 2.00000
6 -13.3626 2.00000
7 -12.5623 2.00000
8 -11.7472 2.00000
9 -10.4925 2.00000
10 -9.6213 2.00000
11 -9.4822 2.00000
12 -9.1814 2.00000
13 -8.9106 2.00000
14 -8.7372 2.00000
15 -8.3908 2.00000
16 -8.0256 2.00000
17 -7.9489 2.00000
18 -7.6125 2.00000
19 -7.3837 2.00000
20 -6.9282 2.00000
21 -6.8176 2.00000
22 -6.4142 2.00003
23 -6.3111 2.00057
24 -5.9619 2.05871
25 -5.8997 1.94351
26 0.0036 0.00000
27 0.0929 0.00000
28 0.4800 0.00000
29 0.6631 0.00000
30 0.7107 0.00000
31 1.0816 0.00000
32 1.3050 0.00000
33 1.4259 0.00000
34 1.6474 0.00000
35 1.6986 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2075 2.00000
2 -23.9845 2.00000
3 -23.6156 2.00000
4 -23.3031 2.00000
5 -14.1130 2.00000
6 -13.3628 2.00000
7 -12.5629 2.00000
8 -11.7468 2.00000
9 -10.4889 2.00000
10 -9.6247 2.00000
11 -9.4800 2.00000
12 -9.1806 2.00000
13 -8.9153 2.00000
14 -8.7379 2.00000
15 -8.3915 2.00000
16 -8.0303 2.00000
17 -7.9470 2.00000
18 -7.6092 2.00000
19 -7.3810 2.00000
20 -6.9301 2.00000
21 -6.8171 2.00000
22 -6.4147 2.00003
23 -6.3130 2.00054
24 -5.9603 2.05740
25 -5.8986 1.94020
26 0.1167 0.00000
27 0.2063 0.00000
28 0.5808 0.00000
29 0.6547 0.00000
30 0.6982 0.00000
31 1.1556 0.00000
32 1.2325 0.00000
33 1.3156 0.00000
34 1.4211 0.00000
35 1.4680 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2074 2.00000
2 -23.9844 2.00000
3 -23.6155 2.00000
4 -23.3032 2.00000
5 -14.1131 2.00000
6 -13.3626 2.00000
7 -12.5630 2.00000
8 -11.7467 2.00000
9 -10.4891 2.00000
10 -9.6267 2.00000
11 -9.4806 2.00000
12 -9.1807 2.00000
13 -8.9092 2.00000
14 -8.7374 2.00000
15 -8.3959 2.00000
16 -8.0274 2.00000
17 -7.9466 2.00000
18 -7.6133 2.00000
19 -7.3814 2.00000
20 -6.9279 2.00000
21 -6.8168 2.00000
22 -6.4147 2.00003
23 -6.3129 2.00054
24 -5.9586 2.05600
25 -5.8991 1.94171
26 0.0151 0.00000
27 0.2075 0.00000
28 0.5314 0.00000
29 0.6802 0.00000
30 0.7953 0.00000
31 1.0417 0.00000
32 1.1440 0.00000
33 1.3910 0.00000
34 1.5018 0.00000
35 1.5851 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2075 2.00000
2 -23.9845 2.00000
3 -23.6155 2.00000
4 -23.3031 2.00000
5 -14.1132 2.00000
6 -13.3627 2.00000
7 -12.5623 2.00000
8 -11.7471 2.00000
9 -10.4922 2.00000
10 -9.6192 2.00000
11 -9.4817 2.00000
12 -9.1812 2.00000
13 -8.9167 2.00000
14 -8.7376 2.00000
15 -8.3862 2.00000
16 -8.0286 2.00000
17 -7.9490 2.00000
18 -7.6087 2.00000
19 -7.3832 2.00000
20 -6.9304 2.00000
21 -6.8183 2.00000
22 -6.4138 2.00003
23 -6.3112 2.00057
24 -5.9636 2.05991
25 -5.8994 1.94274
26 0.0909 0.00000
27 0.1438 0.00000
28 0.5185 0.00000
29 0.5560 0.00000
30 0.9513 0.00000
31 1.0107 0.00000
32 1.1986 0.00000
33 1.2748 0.00000
34 1.5608 0.00000
35 1.6754 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2071 2.00000
2 -23.9840 2.00000
3 -23.6151 2.00000
4 -23.3028 2.00000
5 -14.1129 2.00000
6 -13.3625 2.00000
7 -12.5627 2.00000
8 -11.7464 2.00000
9 -10.4886 2.00000
10 -9.6244 2.00000
11 -9.4798 2.00000
12 -9.1802 2.00000
13 -8.9150 2.00000
14 -8.7374 2.00000
15 -8.3910 2.00000
16 -8.0299 2.00000
17 -7.9463 2.00000
18 -7.6086 2.00000
19 -7.3806 2.00000
20 -6.9295 2.00000
21 -6.8170 2.00000
22 -6.4140 2.00003
23 -6.3124 2.00055
24 -5.9595 2.05682
25 -5.8983 1.93932
26 0.1308 0.00000
27 0.1704 0.00000
28 0.6295 0.00000
29 0.6726 0.00000
30 0.9134 0.00000
31 1.1070 0.00000
32 1.2141 0.00000
33 1.2655 0.00000
34 1.3074 0.00000
35 1.4966 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
13.684 -16.767 -0.009 -0.023 -0.002 0.011 0.029 0.003
-16.767 20.574 0.012 0.029 0.003 -0.015 -0.037 -0.004
-0.009 0.012 -10.244 0.014 -0.054 12.653 -0.018 0.073
-0.023 0.029 0.014 -10.230 0.043 -0.018 12.635 -0.058
-0.002 0.003 -0.054 0.043 -10.364 0.073 -0.058 12.813
0.011 -0.015 12.653 -0.018 0.073 -15.548 0.025 -0.097
0.029 -0.037 -0.018 12.635 -0.058 0.025 -15.523 0.077
0.003 -0.004 0.073 -0.058 12.813 -0.097 0.077 -15.763
total augmentation occupancy for first ion, spin component: 1
3.032 0.586 0.035 0.078 0.006 0.014 0.031 0.002
0.586 0.140 0.029 0.073 0.007 0.006 0.014 0.001
0.035 0.029 2.264 -0.030 0.117 0.277 -0.019 0.076
0.078 0.073 -0.030 2.271 -0.079 -0.019 0.266 -0.057
0.006 0.007 0.117 -0.079 2.520 0.076 -0.057 0.443
0.014 0.006 0.277 -0.019 0.076 0.038 -0.006 0.022
0.031 0.014 -0.019 0.266 -0.057 -0.006 0.036 -0.016
0.002 0.001 0.076 -0.057 0.443 0.022 -0.016 0.086
------------------------ 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 759.55366 872.77107 -731.75345 -67.14037 -33.69019 -298.24990
Hartree 1433.23892 1335.59708 102.49118 -29.68779 -32.82885 -204.66314
E(xc) -204.21339 -203.55412 -204.25971 -0.07734 0.08075 -0.27289
Local -2780.97715 -2767.69053 51.07613 91.28906 72.04755 492.15267
n-local 16.13973 15.40788 17.61376 -1.12280 -0.41494 0.49173
augment 7.93246 6.94248 6.91827 0.40462 -0.33239 0.46057
Kinetic 757.66869 730.06010 747.08261 6.91140 -4.80332 10.32502
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1240277 -2.9329973 -3.2981468 0.5767857 0.0586352 0.2440681
in kB -5.0052464 -4.6991818 -5.2842160 0.9241129 0.0939440 0.3910404
external PRESSURE = -4.9962147 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
-----------------------------------------------------------------------------------------------
-.344E+02 0.134E+03 0.774E+02 0.335E+02 -.138E+03 -.867E+02 0.964E+00 0.358E+01 0.926E+01 -.157E-03 0.109E-03 0.401E-03
-.120E+03 -.658E+02 -.753E+02 0.126E+03 0.667E+02 0.979E+02 -.594E+01 -.109E+01 -.227E+02 0.445E-04 -.341E-04 0.116E-02
0.125E+03 0.775E+02 -.983E+02 -.136E+03 -.836E+02 0.105E+03 0.112E+02 0.591E+01 -.680E+01 0.761E-04 0.210E-03 0.544E-03
0.114E+03 -.163E+03 0.659E+02 -.133E+03 0.193E+03 -.550E+02 0.189E+02 -.304E+02 -.109E+02 0.390E-03 -.544E-03 0.501E-03
0.620E+02 0.166E+03 -.859E+01 -.633E+02 -.169E+03 0.863E+01 0.115E+01 0.332E+01 -.379E-01 -.344E-03 -.803E-05 0.475E-03
-.142E+03 0.841E+02 0.612E+02 0.144E+03 -.849E+02 -.627E+02 -.300E+01 0.106E+01 0.181E+01 0.274E-03 0.983E-03 0.377E-03
0.352E+02 -.756E+02 -.138E+03 -.336E+02 0.772E+02 0.141E+03 -.153E+01 -.167E+01 -.238E+01 0.186E-03 -.203E-03 0.431E-03
-.203E+02 -.145E+03 0.546E+02 0.196E+02 0.148E+03 -.560E+02 0.104E+01 -.241E+01 0.134E+01 -.241E-04 -.761E-03 0.454E-03
-.141E+00 0.395E+02 -.347E+02 0.620E+00 -.415E+02 0.371E+02 -.426E+00 0.207E+01 -.236E+01 -.107E-05 -.153E-04 0.994E-04
0.288E+02 0.310E+02 0.326E+02 -.305E+02 -.322E+02 -.348E+02 0.174E+01 0.124E+01 0.232E+01 0.361E-04 0.388E-05 0.143E-04
-.211E+02 0.991E+01 0.498E+02 0.219E+02 -.998E+01 -.532E+02 -.637E+00 0.125E-01 0.316E+01 -.982E-05 0.438E-04 -.550E-04
-.375E+02 0.289E+02 -.191E+02 0.397E+02 -.306E+02 0.209E+02 -.212E+01 0.163E+01 -.180E+01 -.140E-04 0.109E-03 0.818E-04
0.311E+02 -.133E+02 -.410E+02 -.333E+02 0.137E+02 0.430E+02 0.227E+01 -.610E+00 -.212E+01 0.422E-04 -.310E-04 0.338E-04
-.234E+02 -.233E+02 -.375E+02 0.263E+02 0.244E+02 0.387E+02 -.287E+01 -.777E+00 -.111E+01 0.127E-04 -.163E-04 0.573E-04
-.194E+01 -.357E+02 -.245E+02 0.135E+01 0.377E+02 0.268E+02 0.635E+00 -.194E+01 -.239E+01 -.746E-04 -.557E-04 0.704E-04
0.169E+02 -.183E+02 0.363E+02 -.194E+02 0.182E+02 -.382E+02 0.243E+01 0.107E+00 0.189E+01 -.254E-04 -.255E-04 0.833E-05
-.285E+02 -.242E+02 0.253E+02 0.307E+02 0.252E+02 -.268E+02 -.238E+01 -.957E+00 0.158E+01 -.445E-04 -.732E-04 -.121E-04
-.427E+01 0.120E+02 0.977E+02 0.612E+01 -.145E+02 -.105E+03 -.177E+01 0.258E+01 0.767E+01 0.861E-04 -.111E-03 -.135E-03
-----------------------------------------------------------------------------------------------
-.197E+02 0.184E+02 0.236E+02 -.462E-13 -.162E-12 0.114E-12 0.197E+02 -.184E+02 -.236E+02 0.453E-03 -.419E-03 0.451E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68771 2.82641 4.93839 0.069232 -0.134307 -0.041273
6.13655 5.04836 5.28768 0.078719 -0.159431 -0.047623
2.45807 3.66346 6.19958 -0.283454 -0.144514 -0.101141
1.82428 6.13709 5.15478 -0.055840 -0.161525 0.016682
3.25784 2.36674 5.58520 -0.117628 0.066473 -0.002940
6.17537 3.48996 4.74813 -0.350715 0.204210 0.292609
2.27793 5.26940 6.48802 0.037755 -0.014487 0.041089
5.79174 6.54119 4.66643 0.395025 0.153133 -0.039219
3.46685 1.39361 6.69394 0.053235 0.032735 -0.047390
2.43277 1.78232 4.48675 0.045881 0.034120 0.077708
6.47623 3.48585 3.30031 0.111976 -0.062683 -0.167069
7.15544 2.73893 5.57004 0.051938 -0.007392 -0.019695
1.20886 5.54293 7.49334 0.078726 -0.136177 -0.080252
3.61273 5.66274 7.00120 0.105549 0.305359 0.042526
5.49579 7.46676 5.79668 0.040306 -0.014511 -0.046493
4.61483 6.47018 3.76083 -0.127855 -0.011469 -0.094545
6.97932 7.02591 3.87172 -0.222972 -0.014981 0.149850
2.04855 5.81333 4.26758 0.090125 0.065447 0.067175
-----------------------------------------------------------------------------------
total drift: -0.004527 0.001918 0.000087
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2957073982 eV
energy without entropy= -90.3208022736 energy(sigma->0) = -90.30407236
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.231 2.988 0.004 4.223
2 1.238 2.963 0.006 4.206
3 1.233 2.979 0.004 4.217
4 1.244 2.947 0.010 4.201
5 0.669 0.952 0.310 1.931
6 0.672 0.958 0.306 1.936
7 0.674 0.958 0.303 1.935
8 0.688 0.976 0.201 1.865
9 0.152 0.001 0.000 0.152
10 0.152 0.001 0.000 0.152
11 0.154 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.151 0.001 0.000 0.152
14 0.153 0.001 0.000 0.154
15 0.150 0.001 0.000 0.151
16 0.152 0.001 0.000 0.153
17 0.149 0.001 0.000 0.149
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.73 1.14 26.04
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.609
User time (sec): 159.401
System time (sec): 1.208
Elapsed time (sec): 160.868
Maximum memory used (kb): 893856.
Average memory used (kb): N/A
Minor page faults: 138935
Major page faults: 0
Voluntary context switches: 4412