./iterations/neb0_image05_iter293_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 10:10:43
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 0.282 0.494- 5 1.63 6 1.64
2 0.613 0.505 0.528- 6 1.65 8 1.65
3 0.246 0.366 0.620- 5 1.64 7 1.64
4 0.183 0.614 0.516- 18 0.97 7 1.65
5 0.326 0.237 0.559- 10 1.49 9 1.49 1 1.63 3 1.64
6 0.617 0.349 0.475- 12 1.48 11 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 0.466- 16 1.49 15 1.49 17 1.52 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 0.348 0.330- 6 1.48
12 0.716 0.274 0.557- 6 1.48
13 0.121 0.554 0.750- 7 1.49
14 0.361 0.567 0.700- 7 1.48
15 0.549 0.747 0.580- 8 1.49
16 0.462 0.647 0.375- 8 1.49
17 0.699 0.703 0.388- 8 1.52
18 0.206 0.582 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)
0.468563630 0.282111410 0.493714080
0.613187220 0.505015280 0.528463330
0.245962870 0.366478420 0.619731460
0.182554000 0.613775230 0.515599750
0.325633420 0.236746270 0.558740540
0.617278440 0.349021310 0.474791600
0.227648490 0.527068960 0.649147460
0.578518100 0.654138420 0.466499500
0.346715280 0.138854120 0.669208470
0.243336890 0.178273700 0.449025250
0.648205900 0.347906020 0.329626160
0.715539530 0.274066640 0.556803680
0.120616810 0.553882630 0.749958590
0.361189060 0.566782350 0.699584350
0.548828620 0.747162040 0.579593470
0.461596250 0.646581470 0.375248440
0.698687160 0.702973700 0.388119080
0.206024400 0.581680200 0.427203050
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)
0.46856363 0.28211141 0.49371408
0.61318722 0.50501528 0.52846333
0.24596287 0.36647842 0.61973146
0.18255400 0.61377523 0.51559975
0.32563342 0.23674627 0.55874054
0.61727844 0.34902131 0.47479160
0.22764849 0.52706896 0.64914746
0.57851810 0.65413842 0.46649950
0.34671528 0.13885412 0.66920847
0.24333689 0.17827370 0.44902525
0.64820590 0.34790602 0.32962616
0.71553953 0.27406664 0.55680368
0.12061681 0.55388263 0.74995859
0.36118906 0.56678235 0.69958435
0.54882862 0.74716204 0.57959347
0.46159625 0.64658147 0.37524844
0.69868716 0.70297370 0.38811908
0.20602440 0.58168020 0.42720305
position of ions in cartesian coordinates (Angst):
4.68563630 2.82111410 4.93714080
6.13187220 5.05015280 5.28463330
2.45962870 3.66478420 6.19731460
1.82554000 6.13775230 5.15599750
3.25633420 2.36746270 5.58740540
6.17278440 3.49021310 4.74791600
2.27648490 5.27068960 6.49147460
5.78518100 6.54138420 4.66499500
3.46715280 1.38854120 6.69208470
2.43336890 1.78273700 4.49025250
6.48205900 3.47906020 3.29626160
7.15539530 2.74066640 5.56803680
1.20616810 5.53882630 7.49958590
3.61189060 5.66782350 6.99584350
5.48828620 7.47162040 5.79593470
4.61596250 6.46581470 3.75248440
6.98687160 7.02973700 3.88119080
2.06024400 5.81680200 4.27203050
--------------------------------------------------------------------------------------------------------
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 1342
Maximum index for augmentation-charges 4067 (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) : 0.3676580E+03 (-0.1430839E+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 = 900.50390897
-Hartree energ DENC = -2695.42397991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86426273
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.02318818
eigenvalues EBANDS = -269.98777723
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.65804436 eV
energy without entropy = 367.68123254 energy(sigma->0) = 367.66577375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.3629468E+03 (-0.3492654E+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 = 900.50390897
-Hartree energ DENC = -2695.42397991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86426273
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00598054
eigenvalues EBANDS = -632.96372533
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.71126498 eV
energy without entropy = 4.70528444 energy(sigma->0) = 4.70927147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.9985499E+02 (-0.9951037E+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 = 900.50390897
-Hartree energ DENC = -2695.42397991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86426273
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02681005
eigenvalues EBANDS = -732.83954253
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.14372271 eV
energy without entropy = -95.17053276 energy(sigma->0) = -95.15265940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4973398E+01 (-0.4960471E+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 = 900.50390897
-Hartree energ DENC = -2695.42397991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86426273
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02959938
eigenvalues EBANDS = -737.81572971
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.11712056 eV
energy without entropy = -100.14671994 energy(sigma->0) = -100.12698702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.1011008E+00 (-0.1010542E+00)
number of electron 49.9999928 magnetization
augmentation part 2.6745144 magnetization
Broyden mixing:
rms(total) = 0.22192E+01 rms(broyden)= 0.22180E+01
rms(prec ) = 0.27309E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.50390897
-Hartree energ DENC = -2695.42397991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86426273
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02942716
eigenvalues EBANDS = -737.91665833
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21822140 eV
energy without entropy = -100.24764856 energy(sigma->0) = -100.22803045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8640413E+01 (-0.3106188E+01)
number of electron 49.9999942 magnetization
augmentation part 2.1102293 magnetization
Broyden mixing:
rms(total) = 0.11732E+01 rms(broyden)= 0.11728E+01
rms(prec ) = 0.13074E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1598
1.1598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.50390897
-Hartree energ DENC = -2798.41255499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.62162986
PAW double counting = 3098.89559906 -3037.30887173
entropy T*S EENTRO = 0.02544684
eigenvalues EBANDS = -631.53811767
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.57780847 eV
energy without entropy = -91.60325530 energy(sigma->0) = -91.58629075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8200405E+00 (-0.1774808E+00)
number of electron 49.9999943 magnetization
augmentation part 2.0263038 magnetization
Broyden mixing:
rms(total) = 0.48340E+00 rms(broyden)= 0.48331E+00
rms(prec ) = 0.59144E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2500
1.1200 1.3800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.50390897
-Hartree energ DENC = -2824.04826950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.67336922
PAW double counting = 4710.75312411 -4649.27395720
entropy T*S EENTRO = 0.02557223
eigenvalues EBANDS = -607.02666695
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75776794 eV
energy without entropy = -90.78334016 energy(sigma->0) = -90.76629201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3803660E+00 (-0.5177596E-01)
number of electron 49.9999941 magnetization
augmentation part 2.0454878 magnetization
Broyden mixing:
rms(total) = 0.17826E+00 rms(broyden)= 0.17823E+00
rms(prec ) = 0.24107E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4404
2.1623 1.0795 1.0795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.50390897
-Hartree energ DENC = -2839.31253797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.91130420
PAW double counting = 5410.64512553 -5349.17384706
entropy T*S EENTRO = 0.02576450
eigenvalues EBANDS = -592.61227135
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37740198 eV
energy without entropy = -90.40316648 energy(sigma->0) = -90.38599015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8771612E-01 (-0.1401208E-01)
number of electron 49.9999941 magnetization
augmentation part 2.0531179 magnetization
Broyden mixing:
rms(total) = 0.53691E-01 rms(broyden)= 0.53614E-01
rms(prec ) = 0.10222E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3366
2.2712 1.1261 1.1261 0.8227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.50390897
-Hartree energ DENC = -2854.19736095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.88011069
PAW double counting = 5726.21616895 -5664.79567622
entropy T*S EENTRO = 0.02564644
eigenvalues EBANDS = -578.55763492
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28968586 eV
energy without entropy = -90.31533230 energy(sigma->0) = -90.29823467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.1087290E-01 (-0.2472300E-02)
number of electron 49.9999941 magnetization
augmentation part 2.0462781 magnetization
Broyden mixing:
rms(total) = 0.32481E-01 rms(broyden)= 0.32448E-01
rms(prec ) = 0.67752E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3992
2.2032 1.9547 1.0649 1.0649 0.7084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.50390897
-Hartree energ DENC = -2859.65153406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.13551205
PAW double counting = 5760.23551357 -5698.83208716
entropy T*S EENTRO = 0.02521714
eigenvalues EBANDS = -573.33049466
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27881296 eV
energy without entropy = -90.30403010 energy(sigma->0) = -90.28721867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1006544E-02 (-0.1472614E-02)
number of electron 49.9999941 magnetization
augmentation part 2.0405624 magnetization
Broyden mixing:
rms(total) = 0.20511E-01 rms(broyden)= 0.20505E-01
rms(prec ) = 0.42825E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4699
2.4332 2.4332 1.1547 1.1547 0.9369 0.7068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.50390897
-Hartree energ DENC = -2865.10985369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30114719
PAW double counting = 5736.02155288 -5674.60580612
entropy T*S EENTRO = 0.02512047
eigenvalues EBANDS = -568.05104040
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27981950 eV
energy without entropy = -90.30493997 energy(sigma->0) = -90.28819299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.3430541E-02 (-0.5984643E-03)
number of electron 49.9999941 magnetization
augmentation part 2.0457487 magnetization
Broyden mixing:
rms(total) = 0.12078E-01 rms(broyden)= 0.12071E-01
rms(prec ) = 0.26163E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4281
2.6212 2.4368 1.1632 1.1632 1.0485 0.8556 0.7083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.50390897
-Hartree energ DENC = -2867.06861753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30803958
PAW double counting = 5695.07840183 -5633.63276826
entropy T*S EENTRO = 0.02510902
eigenvalues EBANDS = -566.13247484
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28325004 eV
energy without entropy = -90.30835906 energy(sigma->0) = -90.29161972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.2429095E-02 (-0.1209457E-03)
number of electron 49.9999941 magnetization
augmentation part 2.0454401 magnetization
Broyden mixing:
rms(total) = 0.95791E-02 rms(broyden)= 0.95775E-02
rms(prec ) = 0.19228E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5232
3.1700 2.4892 1.6447 1.1530 1.1530 1.0245 0.8156 0.7356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.50390897
-Hartree energ DENC = -2868.71974696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35314247
PAW double counting = 5696.17553317 -5634.72834535
entropy T*S EENTRO = 0.02515725
eigenvalues EBANDS = -564.53047988
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28567914 eV
energy without entropy = -90.31083639 energy(sigma->0) = -90.29406489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 697
total energy-change (2. order) :-0.4299515E-02 (-0.2573044E-03)
number of electron 49.9999941 magnetization
augmentation part 2.0429474 magnetization
Broyden mixing:
rms(total) = 0.62162E-02 rms(broyden)= 0.62089E-02
rms(prec ) = 0.11222E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5808
3.9654 2.5563 2.1162 1.1066 1.1066 0.9258 0.7355 0.8574 0.8574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.50390897
-Hartree energ DENC = -2870.59384951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38754688
PAW double counting = 5699.65855748 -5638.21218351
entropy T*S EENTRO = 0.02517455
eigenvalues EBANDS = -562.69428470
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28997865 eV
energy without entropy = -90.31515320 energy(sigma->0) = -90.29837017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.2155209E-02 (-0.4019579E-04)
number of electron 49.9999941 magnetization
augmentation part 2.0431438 magnetization
Broyden mixing:
rms(total) = 0.41722E-02 rms(broyden)= 0.41707E-02
rms(prec ) = 0.72511E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6714
4.7008 2.5340 2.4516 1.0643 1.0643 1.1884 1.1884 1.0102 0.7560 0.7560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.50390897
-Hartree energ DENC = -2870.94515412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38230898
PAW double counting = 5698.55592144 -5637.10739162
entropy T*S EENTRO = 0.02517868
eigenvalues EBANDS = -562.34205737
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29213386 eV
energy without entropy = -90.31731254 energy(sigma->0) = -90.30052675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.2810622E-02 (-0.1026577E-03)
number of electron 49.9999941 magnetization
augmentation part 2.0445028 magnetization
Broyden mixing:
rms(total) = 0.37816E-02 rms(broyden)= 0.37778E-02
rms(prec ) = 0.54587E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7793
6.0745 2.8098 2.1733 1.9248 1.1130 1.1130 0.9650 0.9650 0.9341 0.7497
0.7497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.50390897
-Hartree energ DENC = -2871.14093319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37691282
PAW double counting = 5698.94823683 -5637.49959744
entropy T*S EENTRO = 0.02513868
eigenvalues EBANDS = -562.14376234
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29494448 eV
energy without entropy = -90.32008316 energy(sigma->0) = -90.30332404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.7261072E-03 (-0.1263878E-04)
number of electron 49.9999941 magnetization
augmentation part 2.0444057 magnetization
Broyden mixing:
rms(total) = 0.29056E-02 rms(broyden)= 0.29053E-02
rms(prec ) = 0.40404E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7776
6.3144 2.8720 2.4595 1.8094 1.1816 1.1816 1.0152 1.0152 1.0187 0.9459
0.7587 0.7587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.50390897
-Hartree energ DENC = -2871.08839815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36898522
PAW double counting = 5697.22538062 -5635.77677056
entropy T*S EENTRO = 0.02515345
eigenvalues EBANDS = -562.18908134
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29567059 eV
energy without entropy = -90.32082404 energy(sigma->0) = -90.30405507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 652
total energy-change (2. order) :-0.6116016E-03 (-0.1792040E-04)
number of electron 49.9999941 magnetization
augmentation part 2.0442620 magnetization
Broyden mixing:
rms(total) = 0.10207E-02 rms(broyden)= 0.10180E-02
rms(prec ) = 0.15978E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8586
6.9848 3.3331 2.5752 1.9417 1.5354 1.0362 1.0362 1.1703 1.1703 0.9286
0.9286 0.7607 0.7607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.50390897
-Hartree energ DENC = -2871.12351309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36904249
PAW double counting = 5700.19543859 -5638.74650767
entropy T*S EENTRO = 0.02516885
eigenvalues EBANDS = -562.15497152
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29628219 eV
energy without entropy = -90.32145104 energy(sigma->0) = -90.30467181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) :-0.3151774E-03 (-0.7847491E-05)
number of electron 49.9999941 magnetization
augmentation part 2.0438201 magnetization
Broyden mixing:
rms(total) = 0.15306E-02 rms(broyden)= 0.15300E-02
rms(prec ) = 0.19462E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8813
7.2960 3.7677 2.5465 2.4413 1.5628 1.0241 1.0241 1.1127 1.1127 1.0222
1.0222 0.8906 0.7576 0.7576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.50390897
-Hartree energ DENC = -2871.15526145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37068160
PAW double counting = 5701.43838306 -5639.99031102
entropy T*S EENTRO = 0.02516574
eigenvalues EBANDS = -562.12431546
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29659737 eV
energy without entropy = -90.32176310 energy(sigma->0) = -90.30498595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.8275088E-04 (-0.8408403E-06)
number of electron 49.9999941 magnetization
augmentation part 2.0438225 magnetization
Broyden mixing:
rms(total) = 0.11206E-02 rms(broyden)= 0.11206E-02
rms(prec ) = 0.14206E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9054
7.6268 4.1377 2.5367 2.4262 1.6683 1.1207 1.1207 1.1666 1.1666 1.1147
1.1147 0.7620 0.7620 0.9287 0.9287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.50390897
-Hartree energ DENC = -2871.11962462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36862980
PAW double counting = 5700.37936159 -5638.93091595
entropy T*S EENTRO = 0.02516256
eigenvalues EBANDS = -562.15835366
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29668012 eV
energy without entropy = -90.32184268 energy(sigma->0) = -90.30506764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 564
total energy-change (2. order) :-0.3981295E-04 (-0.3280612E-05)
number of electron 49.9999941 magnetization
augmentation part 2.0439525 magnetization
Broyden mixing:
rms(total) = 0.39221E-03 rms(broyden)= 0.39029E-03
rms(prec ) = 0.51799E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8964
7.6947 4.2835 2.5344 2.5344 1.9818 1.1450 1.1450 1.1061 1.1061 1.2089
1.2089 1.1556 0.8998 0.7665 0.7665 0.8053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.50390897
-Hartree energ DENC = -2871.11504179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36879663
PAW double counting = 5699.68844929 -5638.23998226
entropy T*S EENTRO = 0.02515646
eigenvalues EBANDS = -562.16315842
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29671993 eV
energy without entropy = -90.32187639 energy(sigma->0) = -90.30510542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 457
total energy-change (2. order) :-0.1761926E-04 (-0.3857557E-06)
number of electron 49.9999941 magnetization
augmentation part 2.0439295 magnetization
Broyden mixing:
rms(total) = 0.29198E-03 rms(broyden)= 0.29193E-03
rms(prec ) = 0.36457E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9188
7.9672 4.6254 2.7919 2.6587 2.0537 1.6391 1.1647 1.1647 1.1241 1.1241
1.1071 1.1071 0.8930 0.8930 0.7637 0.7637 0.7785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.50390897
-Hartree energ DENC = -2871.12298800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36927638
PAW double counting = 5699.38946548 -5637.94104470
entropy T*S EENTRO = 0.02516086
eigenvalues EBANDS = -562.15566774
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29673755 eV
energy without entropy = -90.32189841 energy(sigma->0) = -90.30512450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.3939386E-05 (-0.1833509E-06)
number of electron 49.9999941 magnetization
augmentation part 2.0439295 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 900.50390897
-Hartree energ DENC = -2871.11616511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36891293
PAW double counting = 5699.15702829 -5637.70845912
entropy T*S EENTRO = 0.02516164
eigenvalues EBANDS = -562.16228028
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29674149 eV
energy without entropy = -90.32190313 energy(sigma->0) = -90.30512870
--------------------------------------------------------------------------------------------------------
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 -79.6978 2 -79.5924 3 -79.6750 4 -79.6212 5 -93.1291
6 -93.1399 7 -92.9980 8 -92.7366 9 -39.6317 10 -39.5930
11 -39.7218 12 -39.7424 13 -39.6293 14 -39.5211 15 -39.6962
16 -39.8060 17 -39.5183 18 -43.9934
E-fermi : -5.7545 XC(G=0): -2.6409 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2096 2.00000
2 -23.9869 2.00000
3 -23.6264 2.00000
4 -23.3117 2.00000
5 -14.1172 2.00000
6 -13.3683 2.00000
7 -12.5621 2.00000
8 -11.7453 2.00000
9 -10.4934 2.00000
10 -9.6265 2.00000
11 -9.4850 2.00000
12 -9.1812 2.00000
13 -8.9153 2.00000
14 -8.7391 2.00000
15 -8.3991 2.00000
16 -8.0217 2.00000
17 -7.9529 2.00000
18 -7.6187 2.00000
19 -7.3739 2.00000
20 -6.9276 2.00000
21 -6.8225 2.00000
22 -6.4194 2.00003
23 -6.3008 2.00077
24 -5.9630 2.05803
25 -5.9008 1.94096
26 -0.0183 0.00000
27 0.0906 0.00000
28 0.3979 0.00000
29 0.6464 0.00000
30 0.6634 0.00000
31 1.2222 0.00000
32 1.4584 0.00000
33 1.5287 0.00000
34 1.5816 0.00000
35 1.7676 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2100 2.00000
2 -23.9875 2.00000
3 -23.6269 2.00000
4 -23.3121 2.00000
5 -14.1174 2.00000
6 -13.3688 2.00000
7 -12.5623 2.00000
8 -11.7458 2.00000
9 -10.4935 2.00000
10 -9.6249 2.00000
11 -9.4848 2.00000
12 -9.1817 2.00000
13 -8.9218 2.00000
14 -8.7401 2.00000
15 -8.3951 2.00000
16 -8.0254 2.00000
17 -7.9533 2.00000
18 -7.6157 2.00000
19 -7.3740 2.00000
20 -6.9308 2.00000
21 -6.8237 2.00000
22 -6.4199 2.00003
23 -6.3016 2.00076
24 -5.9656 2.05994
25 -5.9011 1.94197
26 0.0877 0.00000
27 0.1589 0.00000
28 0.3810 0.00000
29 0.5597 0.00000
30 0.8724 0.00000
31 1.0144 0.00000
32 1.2614 0.00000
33 1.4289 0.00000
34 1.6187 0.00000
35 1.7727 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2101 2.00000
2 -23.9874 2.00000
3 -23.6269 2.00000
4 -23.3121 2.00000
5 -14.1172 2.00000
6 -13.3687 2.00000
7 -12.5630 2.00000
8 -11.7454 2.00000
9 -10.4903 2.00000
10 -9.6324 2.00000
11 -9.4837 2.00000
12 -9.1811 2.00000
13 -8.9144 2.00000
14 -8.7398 2.00000
15 -8.4047 2.00000
16 -8.0241 2.00000
17 -7.9511 2.00000
18 -7.6201 2.00000
19 -7.3725 2.00000
20 -6.9282 2.00000
21 -6.8221 2.00000
22 -6.4207 2.00003
23 -6.3034 2.00072
24 -5.9606 2.05601
25 -5.9010 1.94149
26 0.0005 0.00000
27 0.2507 0.00000
28 0.4947 0.00000
29 0.5337 0.00000
30 0.7301 0.00000
31 0.9541 0.00000
32 1.4160 0.00000
33 1.4915 0.00000
34 1.5396 0.00000
35 1.6342 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2101 2.00000
2 -23.9873 2.00000
3 -23.6269 2.00000
4 -23.3122 2.00000
5 -14.1174 2.00000
6 -13.3687 2.00000
7 -12.5624 2.00000
8 -11.7458 2.00000
9 -10.4937 2.00000
10 -9.6268 2.00000
11 -9.4854 2.00000
12 -9.1817 2.00000
13 -8.9157 2.00000
14 -8.7397 2.00000
15 -8.3995 2.00000
16 -8.0221 2.00000
17 -7.9535 2.00000
18 -7.6193 2.00000
19 -7.3747 2.00000
20 -6.9285 2.00000
21 -6.8233 2.00000
22 -6.4201 2.00003
23 -6.3015 2.00076
24 -5.9637 2.05855
25 -5.9016 1.94352
26 0.0009 0.00000
27 0.0946 0.00000
28 0.4773 0.00000
29 0.6627 0.00000
30 0.7094 0.00000
31 1.0768 0.00000
32 1.3059 0.00000
33 1.4279 0.00000
34 1.6472 0.00000
35 1.7004 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2100 2.00000
2 -23.9875 2.00000
3 -23.6269 2.00000
4 -23.3120 2.00000
5 -14.1172 2.00000
6 -13.3689 2.00000
7 -12.5629 2.00000
8 -11.7454 2.00000
9 -10.4901 2.00000
10 -9.6302 2.00000
11 -9.4832 2.00000
12 -9.1810 2.00000
13 -8.9203 2.00000
14 -8.7403 2.00000
15 -8.4004 2.00000
16 -8.0273 2.00000
17 -7.9510 2.00000
18 -7.6161 2.00000
19 -7.3720 2.00000
20 -6.9304 2.00000
21 -6.8228 2.00000
22 -6.4206 2.00003
23 -6.3034 2.00072
24 -5.9621 2.05728
25 -5.9006 1.94012
26 0.1132 0.00000
27 0.2125 0.00000
28 0.5778 0.00000
29 0.6538 0.00000
30 0.6910 0.00000
31 1.1535 0.00000
32 1.2308 0.00000
33 1.3167 0.00000
34 1.4210 0.00000
35 1.4692 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2099 2.00000
2 -23.9874 2.00000
3 -23.6269 2.00000
4 -23.3122 2.00000
5 -14.1172 2.00000
6 -13.3687 2.00000
7 -12.5631 2.00000
8 -11.7453 2.00000
9 -10.4903 2.00000
10 -9.6322 2.00000
11 -9.4838 2.00000
12 -9.1810 2.00000
13 -8.9143 2.00000
14 -8.7398 2.00000
15 -8.4047 2.00000
16 -8.0242 2.00000
17 -7.9509 2.00000
18 -7.6201 2.00000
19 -7.3723 2.00000
20 -6.9282 2.00000
21 -6.8225 2.00000
22 -6.4206 2.00003
23 -6.3033 2.00073
24 -5.9605 2.05592
25 -5.9010 1.94151
26 0.0125 0.00000
27 0.2096 0.00000
28 0.5293 0.00000
29 0.6776 0.00000
30 0.7957 0.00000
31 1.0392 0.00000
32 1.1403 0.00000
33 1.3891 0.00000
34 1.5020 0.00000
35 1.5839 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2100 2.00000
2 -23.9874 2.00000
3 -23.6269 2.00000
4 -23.3121 2.00000
5 -14.1174 2.00000
6 -13.3688 2.00000
7 -12.5624 2.00000
8 -11.7457 2.00000
9 -10.4934 2.00000
10 -9.6248 2.00000
11 -9.4849 2.00000
12 -9.1816 2.00000
13 -8.9217 2.00000
14 -8.7400 2.00000
15 -8.3951 2.00000
16 -8.0254 2.00000
17 -7.9532 2.00000
18 -7.6156 2.00000
19 -7.3742 2.00000
20 -6.9306 2.00000
21 -6.8240 2.00000
22 -6.4199 2.00003
23 -6.3017 2.00076
24 -5.9653 2.05973
25 -5.9014 1.94283
26 0.0889 0.00000
27 0.1464 0.00000
28 0.5184 0.00000
29 0.5532 0.00000
30 0.9523 0.00000
31 1.0077 0.00000
32 1.1956 0.00000
33 1.2681 0.00000
34 1.5565 0.00000
35 1.6776 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2096 2.00000
2 -23.9870 2.00000
3 -23.6265 2.00000
4 -23.3117 2.00000
5 -14.1171 2.00000
6 -13.3687 2.00000
7 -12.5628 2.00000
8 -11.7449 2.00000
9 -10.4898 2.00000
10 -9.6299 2.00000
11 -9.4830 2.00000
12 -9.1806 2.00000
13 -8.9200 2.00000
14 -8.7398 2.00000
15 -8.3999 2.00000
16 -8.0269 2.00000
17 -7.9503 2.00000
18 -7.6155 2.00000
19 -7.3716 2.00000
20 -6.9297 2.00000
21 -6.8226 2.00000
22 -6.4200 2.00003
23 -6.3028 2.00074
24 -5.9614 2.05669
25 -5.9003 1.93926
26 0.1279 0.00000
27 0.1751 0.00000
28 0.6260 0.00000
29 0.6708 0.00000
30 0.9090 0.00000
31 1.1083 0.00000
32 1.2088 0.00000
33 1.2665 0.00000
34 1.3035 0.00000
35 1.4936 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
13.685 -16.768 -0.010 -0.023 -0.002 0.012 0.029 0.002
-16.768 20.576 0.012 0.029 0.002 -0.015 -0.037 -0.003
-0.010 0.012 -10.246 0.014 -0.054 12.655 -0.018 0.072
-0.023 0.029 0.014 -10.232 0.043 -0.018 12.637 -0.058
-0.002 0.002 -0.054 0.043 -10.365 0.072 -0.058 12.815
0.012 -0.015 12.655 -0.018 0.072 -15.551 0.025 -0.097
0.029 -0.037 -0.018 12.637 -0.058 0.025 -15.527 0.078
0.002 -0.003 0.072 -0.058 12.815 -0.097 0.078 -15.765
total augmentation occupancy for first ion, spin component: 1
3.031 0.585 0.036 0.079 0.004 0.015 0.032 0.002
0.585 0.140 0.031 0.074 0.006 0.006 0.014 0.001
0.036 0.031 2.264 -0.030 0.116 0.277 -0.019 0.075
0.079 0.074 -0.030 2.270 -0.079 -0.019 0.266 -0.057
0.004 0.006 0.116 -0.079 2.519 0.076 -0.057 0.443
0.015 0.006 0.277 -0.019 0.076 0.038 -0.006 0.022
0.032 0.014 -0.019 0.266 -0.057 -0.006 0.036 -0.016
0.002 0.001 0.075 -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 757.94476 875.17343 -732.61626 -68.53872 -33.23562 -300.40767
Hartree 1431.54922 1337.50775 102.06026 -30.26400 -32.58130 -205.65340
E(xc) -204.19374 -203.53658 -204.23601 -0.07815 0.07901 -0.28356
Local -2777.62602 -2771.98457 52.42443 93.07145 71.31802 495.07313
n-local 16.12915 15.41478 17.42377 -1.12316 -0.37041 0.55064
augment 7.93725 6.94811 6.93153 0.41302 -0.33263 0.47359
Kinetic 757.51854 729.94319 747.08297 7.02022 -4.84827 10.65373
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2077875 -3.0008343 -3.3962513 0.5006684 0.0288050 0.4064522
in kB -5.1394444 -4.8078688 -5.4413969 0.8021595 0.0461507 0.6512085
external PRESSURE = -5.1295700 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
-----------------------------------------------------------------------------------------------
-.351E+02 0.134E+03 0.778E+02 0.344E+02 -.138E+03 -.872E+02 0.932E+00 0.386E+01 0.938E+01 0.247E-03 0.933E-04 0.110E-03
-.120E+03 -.655E+02 -.748E+02 0.126E+03 0.664E+02 0.974E+02 -.602E+01 -.112E+01 -.226E+02 -.431E-03 -.216E-03 -.478E-03
0.125E+03 0.769E+02 -.981E+02 -.136E+03 -.827E+02 0.105E+03 0.112E+02 0.569E+01 -.657E+01 0.882E-04 -.254E-03 0.589E-03
0.115E+03 -.163E+03 0.657E+02 -.134E+03 0.193E+03 -.548E+02 0.193E+02 -.303E+02 -.108E+02 -.171E-03 0.827E-04 0.860E-03
0.621E+02 0.166E+03 -.939E+01 -.634E+02 -.169E+03 0.931E+01 0.119E+01 0.325E+01 0.701E-01 -.329E-03 0.309E-03 0.510E-03
-.141E+03 0.836E+02 0.611E+02 0.144E+03 -.846E+02 -.625E+02 -.309E+01 0.112E+01 0.167E+01 -.492E-04 -.585E-03 -.221E-03
0.359E+02 -.753E+02 -.139E+03 -.342E+02 0.770E+02 0.141E+03 -.167E+01 -.175E+01 -.233E+01 0.109E-03 -.541E-03 0.696E-04
-.200E+02 -.146E+03 0.548E+02 0.195E+02 0.148E+03 -.562E+02 0.108E+01 -.222E+01 0.133E+01 -.371E-03 0.616E-03 -.276E-03
-.134E+00 0.395E+02 -.346E+02 0.610E+00 -.415E+02 0.369E+02 -.430E+00 0.208E+01 -.234E+01 -.476E-05 0.266E-04 0.692E-04
0.289E+02 0.311E+02 0.326E+02 -.306E+02 -.323E+02 -.348E+02 0.174E+01 0.125E+01 0.232E+01 0.730E-04 0.263E-04 0.390E-04
-.212E+02 0.100E+02 0.496E+02 0.220E+02 -.101E+02 -.528E+02 -.651E+00 0.313E-01 0.312E+01 -.637E-04 -.198E-04 -.246E-04
-.375E+02 0.288E+02 -.191E+02 0.397E+02 -.305E+02 0.209E+02 -.213E+01 0.162E+01 -.179E+01 -.692E-04 0.375E-04 0.235E-04
0.311E+02 -.131E+02 -.410E+02 -.333E+02 0.136E+02 0.430E+02 0.227E+01 -.596E+00 -.212E+01 0.244E-04 -.433E-04 0.357E-04
-.234E+02 -.234E+02 -.374E+02 0.264E+02 0.245E+02 0.386E+02 -.288E+01 -.791E+00 -.109E+01 -.588E-05 -.343E-04 0.702E-04
-.197E+01 -.357E+02 -.244E+02 0.137E+01 0.375E+02 0.267E+02 0.626E+00 -.193E+01 -.237E+01 -.873E-04 0.108E-04 -.151E-04
0.168E+02 -.182E+02 0.365E+02 -.194E+02 0.181E+02 -.385E+02 0.243E+01 0.119E+00 0.191E+01 0.290E-04 0.336E-04 0.106E-04
-.286E+02 -.242E+02 0.249E+02 0.307E+02 0.251E+02 -.263E+02 -.237E+01 -.948E+00 0.153E+01 -.114E-03 -.243E-04 -.325E-04
-.519E+01 0.118E+02 0.977E+02 0.716E+01 -.143E+02 -.105E+03 -.187E+01 0.257E+01 0.769E+01 -.889E-05 0.820E-05 0.117E-03
-----------------------------------------------------------------------------------------------
-.196E+02 0.181E+02 0.230E+02 -.799E-13 -.533E-13 0.284E-13 0.196E+02 -.181E+02 -.230E+02 -.113E-02 -.474E-03 0.146E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68564 2.82111 4.93714 0.163105 -0.084508 -0.058040
6.13187 5.05015 5.28463 0.068317 -0.240585 -0.033156
2.45963 3.66478 6.19731 -0.310103 -0.088334 -0.053059
1.82554 6.13775 5.15600 -0.087332 -0.147432 0.105191
3.25633 2.36746 5.58741 -0.102885 0.007107 -0.007730
6.17278 3.49021 4.74792 -0.347333 0.182786 0.205908
2.27648 5.27069 6.49147 0.023690 -0.025298 0.003706
5.78518 6.54138 4.66499 0.519131 0.270478 -0.033294
3.46715 1.38854 6.69208 0.046363 0.056289 -0.043477
2.43337 1.78274 4.49025 0.017286 0.021054 0.052565
6.48206 3.47906 3.29626 0.073679 -0.047068 -0.074984
7.15540 2.74067 5.56804 0.045146 -0.001786 -0.004603
1.20617 5.53883 7.49959 0.104361 -0.136501 -0.110660
3.61189 5.66782 6.99584 0.117763 0.299349 0.072375
5.48829 7.47162 5.79593 0.030997 -0.061759 -0.092283
4.61596 6.46581 3.75248 -0.146495 -0.001761 -0.109347
6.98687 7.02974 3.88119 -0.318252 -0.044470 0.178377
2.06024 5.81680 4.27203 0.102562 0.042440 0.002511
-----------------------------------------------------------------------------------
total drift: -0.006554 0.004148 0.010792
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2967414907 eV
energy without entropy= -90.3219031281 energy(sigma->0) = -90.30512870
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.987 0.004 4.222
2 1.238 2.963 0.006 4.207
3 1.233 2.980 0.004 4.217
4 1.244 2.948 0.010 4.201
5 0.669 0.954 0.312 1.935
6 0.672 0.955 0.305 1.932
7 0.674 0.957 0.302 1.933
8 0.688 0.974 0.201 1.863
9 0.152 0.001 0.000 0.152
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
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 0.150
16 0.152 0.001 0.000 0.153
17 0.148 0.001 0.000 0.149
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.73 1.14 26.04
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): 160.513
User time (sec): 159.721
System time (sec): 0.792
Elapsed time (sec): 160.688
Maximum memory used (kb): 889508.
Average memory used (kb): N/A
Minor page faults: 150505
Major page faults: 0
Voluntary context switches: 3306