./iterations/neb0_image05_iter291_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 10:05:11
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 1.64 6 1.64
2 0.613 0.505 0.529- 6 1.65 8 1.65
3 0.246 0.366 0.620- 7 1.64 5 1.64
4 0.183 0.613 0.516- 18 0.96 7 1.65
5 0.326 0.236 0.559- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.617 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 0.466- 16 1.49 15 1.49 17 1.50 2 1.65
9 0.347 0.139 0.670- 5 1.49
10 0.243 0.178 0.449- 5 1.49
11 0.647 0.349 0.330- 6 1.48
12 0.715 0.274 0.557- 6 1.48
13 0.121 0.554 0.749- 7 1.49
14 0.361 0.566 0.701- 7 1.48
15 0.549 0.746 0.579- 8 1.49
16 0.462 0.647 0.376- 8 1.49
17 0.697 0.702 0.387- 8 1.50
18 0.205 0.582 0.427- 4 0.96
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.468902780 0.282422790 0.493894510
0.613273970 0.504671890 0.528613300
0.246008410 0.366192600 0.620310430
0.182559460 0.613299400 0.515594470
0.325852340 0.236440140 0.558502390
0.617482090 0.348927870 0.474715680
0.228285300 0.526809310 0.648723340
0.579451650 0.654217050 0.466483260
0.346510590 0.139276980 0.669541720
0.243124630 0.178481510 0.448508270
0.647229670 0.348910770 0.330222530
0.715402790 0.274073870 0.557185970
0.121433450 0.554246620 0.748904210
0.361411680 0.566402850 0.700671000
0.549151890 0.746304860 0.579149680
0.461983800 0.647439890 0.375733700
0.697409950 0.702425490 0.387216030
0.204611620 0.581974280 0.427087760
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)
0.46890278 0.28242279 0.49389451
0.61327397 0.50467189 0.52861330
0.24600841 0.36619260 0.62031043
0.18255946 0.61329940 0.51559447
0.32585234 0.23644014 0.55850239
0.61748209 0.34892787 0.47471568
0.22828530 0.52680931 0.64872334
0.57945165 0.65421705 0.46648326
0.34651059 0.13927698 0.66954172
0.24312463 0.17848151 0.44850827
0.64722967 0.34891077 0.33022253
0.71540279 0.27407387 0.55718597
0.12143345 0.55424662 0.74890421
0.36141168 0.56640285 0.70067100
0.54915189 0.74630486 0.57914968
0.46198380 0.64743989 0.37573370
0.69740995 0.70242549 0.38721603
0.20461162 0.58197428 0.42708776
position of ions in cartesian coordinates (Angst):
4.68902780 2.82422790 4.93894510
6.13273970 5.04671890 5.28613300
2.46008410 3.66192600 6.20310430
1.82559460 6.13299400 5.15594470
3.25852340 2.36440140 5.58502390
6.17482090 3.48927870 4.74715680
2.28285300 5.26809310 6.48723340
5.79451650 6.54217050 4.66483260
3.46510590 1.39276980 6.69541720
2.43124630 1.78481510 4.48508270
6.47229670 3.48910770 3.30222530
7.15402790 2.74073870 5.57185970
1.21433450 5.54246620 7.48904210
3.61411680 5.66402850 7.00671000
5.49151890 7.46304860 5.79149680
4.61983800 6.47439890 3.75733700
6.97409950 7.02425490 3.87216030
2.04611620 5.81974280 4.27087760
--------------------------------------------------------------------------------------------------------
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 1343
Maximum index for augmentation-charges 4064 (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) : 0.3680832E+03 (-0.1431223E+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 = 902.63125611
-Hartree energ DENC = -2696.81861524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89954885
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.02270341
eigenvalues EBANDS = -270.33111534
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.08318897 eV
energy without entropy = 368.10589238 energy(sigma->0) = 368.09075678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.3633380E+03 (-0.3496436E+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 = 902.63125611
-Hartree energ DENC = -2696.81861524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89954885
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00608215
eigenvalues EBANDS = -633.69786171
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.74522816 eV
energy without entropy = 4.73914601 energy(sigma->0) = 4.74320078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.9994476E+02 (-0.9959809E+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 = 902.63125611
-Hartree energ DENC = -2696.81861524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89954885
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02627685
eigenvalues EBANDS = -733.66281543
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.19953086 eV
energy without entropy = -95.22580771 energy(sigma->0) = -95.20828981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4965749E+01 (-0.4952792E+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 = 902.63125611
-Hartree energ DENC = -2696.81861524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89954885
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02756125
eigenvalues EBANDS = -738.62984913
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.16528016 eV
energy without entropy = -100.19284141 energy(sigma->0) = -100.17446724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1007611E+00 (-0.1007123E+00)
number of electron 49.9999911 magnetization
augmentation part 2.6758695 magnetization
Broyden mixing:
rms(total) = 0.22245E+01 rms(broyden)= 0.22233E+01
rms(prec ) = 0.27370E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.63125611
-Hartree energ DENC = -2696.81861524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89954885
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02745573
eigenvalues EBANDS = -738.73050468
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.26604123 eV
energy without entropy = -100.29349697 energy(sigma->0) = -100.27519314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8674941E+01 (-0.3110526E+01)
number of electron 49.9999926 magnetization
augmentation part 2.1118524 magnetization
Broyden mixing:
rms(total) = 0.11761E+01 rms(broyden)= 0.11757E+01
rms(prec ) = 0.13106E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1617
1.1617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.63125611
-Hartree energ DENC = -2800.09215246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.67202930
PAW double counting = 3104.53861981 -3042.95900401
entropy T*S EENTRO = 0.02540251
eigenvalues EBANDS = -632.04240302
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.59110056 eV
energy without entropy = -91.61650307 energy(sigma->0) = -91.59956807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8296956E+00 (-0.1779258E+00)
number of electron 49.9999927 magnetization
augmentation part 2.0271216 magnetization
Broyden mixing:
rms(total) = 0.48428E+00 rms(broyden)= 0.48420E+00
rms(prec ) = 0.59255E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2518
1.1220 1.3817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.63125611
-Hartree energ DENC = -2825.99187694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.74030719
PAW double counting = 4728.40975650 -4666.94230806
entropy T*S EENTRO = 0.02478488
eigenvalues EBANDS = -607.26847583
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76140495 eV
energy without entropy = -90.78618983 energy(sigma->0) = -90.76966658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3841492E+00 (-0.5278558E-01)
number of electron 49.9999926 magnetization
augmentation part 2.0469889 magnetization
Broyden mixing:
rms(total) = 0.17684E+00 rms(broyden)= 0.17682E+00
rms(prec ) = 0.23962E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4458
2.1706 1.0835 1.0835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.63125611
-Hartree energ DENC = -2841.30530558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.98296108
PAW double counting = 5434.22406462 -5372.76522532
entropy T*S EENTRO = 0.02564230
eigenvalues EBANDS = -592.80580020
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37725579 eV
energy without entropy = -90.40289809 energy(sigma->0) = -90.38580323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8903816E-01 (-0.1397033E-01)
number of electron 49.9999926 magnetization
augmentation part 2.0538747 magnetization
Broyden mixing:
rms(total) = 0.51605E-01 rms(broyden)= 0.51542E-01
rms(prec ) = 0.99518E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3482
2.2724 1.1320 1.1320 0.8564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.63125611
-Hartree energ DENC = -2856.50322464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.96798647
PAW double counting = 5751.03041684 -5689.62402644
entropy T*S EENTRO = 0.02522555
eigenvalues EBANDS = -578.45100272
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28821764 eV
energy without entropy = -90.31344318 energy(sigma->0) = -90.29662615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.9910154E-02 (-0.2413337E-02)
number of electron 49.9999926 magnetization
augmentation part 2.0470023 magnetization
Broyden mixing:
rms(total) = 0.32115E-01 rms(broyden)= 0.32084E-01
rms(prec ) = 0.67226E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4066
2.2142 1.9681 1.0671 1.0671 0.7165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.63125611
-Hartree energ DENC = -2861.92626962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21683058
PAW double counting = 5781.96467644 -5720.57417332
entropy T*S EENTRO = 0.02512372
eigenvalues EBANDS = -573.25090260
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27830748 eV
energy without entropy = -90.30343121 energy(sigma->0) = -90.28668206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.8782486E-03 (-0.1216275E-02)
number of electron 49.9999926 magnetization
augmentation part 2.0423015 magnetization
Broyden mixing:
rms(total) = 0.19259E-01 rms(broyden)= 0.19254E-01
rms(prec ) = 0.41963E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4834
2.4524 2.4524 1.1648 1.1648 0.9596 0.7063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.63125611
-Hartree energ DENC = -2867.23254265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37562342
PAW double counting = 5759.28344714 -5697.87918636
entropy T*S EENTRO = 0.02491981
eigenvalues EBANDS = -568.11785440
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27918573 eV
energy without entropy = -90.30410554 energy(sigma->0) = -90.28749233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3692787E-02 (-0.5779502E-03)
number of electron 49.9999926 magnetization
augmentation part 2.0471012 magnetization
Broyden mixing:
rms(total) = 0.12575E-01 rms(broyden)= 0.12570E-01
rms(prec ) = 0.25808E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4445
2.6511 2.4123 1.1504 1.1504 1.0857 0.9689 0.6929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.63125611
-Hartree energ DENC = -2869.35830158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38521522
PAW double counting = 5717.85242564 -5656.41850698
entropy T*S EENTRO = 0.02500248
eigenvalues EBANDS = -566.03512060
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28287852 eV
energy without entropy = -90.30788099 energy(sigma->0) = -90.29121268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.2546779E-02 (-0.1235545E-03)
number of electron 49.9999926 magnetization
augmentation part 2.0463857 magnetization
Broyden mixing:
rms(total) = 0.82246E-02 rms(broyden)= 0.82241E-02
rms(prec ) = 0.17848E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5815
3.4154 2.4986 1.7700 1.1555 1.1555 1.0450 0.9120 0.7000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.63125611
-Hartree energ DENC = -2871.08582886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43642777
PAW double counting = 5723.17630359 -5661.74342634
entropy T*S EENTRO = 0.02501079
eigenvalues EBANDS = -564.36031955
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28542530 eV
energy without entropy = -90.31043609 energy(sigma->0) = -90.29376223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 654
total energy-change (2. order) :-0.4402788E-02 (-0.2466423E-03)
number of electron 49.9999926 magnetization
augmentation part 2.0441857 magnetization
Broyden mixing:
rms(total) = 0.63225E-02 rms(broyden)= 0.63161E-02
rms(prec ) = 0.10781E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6152
4.0905 2.5494 2.1868 1.0932 1.0932 0.9415 0.7042 0.9390 0.9390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.63125611
-Hartree energ DENC = -2872.87828341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46224332
PAW double counting = 5723.98416790 -5662.55030224
entropy T*S EENTRO = 0.02498776
eigenvalues EBANDS = -562.59904872
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28982809 eV
energy without entropy = -90.31481584 energy(sigma->0) = -90.29815734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.2173488E-02 (-0.4355672E-04)
number of electron 49.9999926 magnetization
augmentation part 2.0447722 magnetization
Broyden mixing:
rms(total) = 0.31156E-02 rms(broyden)= 0.31141E-02
rms(prec ) = 0.60944E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7286
5.0162 2.6123 2.3929 1.1033 1.1033 1.2053 1.2053 0.7077 1.0662 0.8733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.63125611
-Hartree energ DENC = -2873.11642435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45620332
PAW double counting = 5723.31135661 -5661.87555426
entropy T*S EENTRO = 0.02502081
eigenvalues EBANDS = -562.35901101
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29200157 eV
energy without entropy = -90.31702238 energy(sigma->0) = -90.30034184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.2705109E-02 (-0.8846388E-04)
number of electron 49.9999926 magnetization
augmentation part 2.0459538 magnetization
Broyden mixing:
rms(total) = 0.41062E-02 rms(broyden)= 0.41034E-02
rms(prec ) = 0.56814E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7893
6.0886 2.8316 2.1878 1.9494 1.1234 1.1234 0.9443 0.9443 0.9563 0.7100
0.8236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.63125611
-Hartree energ DENC = -2873.25809557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44795978
PAW double counting = 5722.07886718 -5660.64297080
entropy T*S EENTRO = 0.02499389
eigenvalues EBANDS = -562.21186846
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29470668 eV
energy without entropy = -90.31970057 energy(sigma->0) = -90.30303798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.5855825E-03 (-0.9205939E-05)
number of electron 49.9999926 magnetization
augmentation part 2.0457577 magnetization
Broyden mixing:
rms(total) = 0.28573E-02 rms(broyden)= 0.28571E-02
rms(prec ) = 0.39629E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8055
6.3807 2.8840 2.4654 1.8526 1.0716 1.0716 1.1854 1.1854 0.7102 0.9889
0.9889 0.8816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.63125611
-Hartree energ DENC = -2873.22824983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44278512
PAW double counting = 5721.78030013 -5660.34442331
entropy T*S EENTRO = 0.02500541
eigenvalues EBANDS = -562.23711708
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29529227 eV
energy without entropy = -90.32029767 energy(sigma->0) = -90.30362740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 652
total energy-change (2. order) :-0.6026048E-03 (-0.2622145E-04)
number of electron 49.9999926 magnetization
augmentation part 2.0452951 magnetization
Broyden mixing:
rms(total) = 0.12660E-02 rms(broyden)= 0.12622E-02
rms(prec ) = 0.17914E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8780
7.0411 3.4174 2.5805 2.0735 1.4507 1.0355 1.0355 1.1508 1.1508 0.7098
0.8905 0.9387 0.9387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.63125611
-Hartree energ DENC = -2873.29294375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44498474
PAW double counting = 5725.53129565 -5664.09572134
entropy T*S EENTRO = 0.02501110
eigenvalues EBANDS = -562.17492858
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29589487 eV
energy without entropy = -90.32090597 energy(sigma->0) = -90.30423190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.2472980E-03 (-0.4898367E-05)
number of electron 49.9999926 magnetization
augmentation part 2.0451543 magnetization
Broyden mixing:
rms(total) = 0.17564E-02 rms(broyden)= 0.17562E-02
rms(prec ) = 0.22048E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9003
7.3626 3.8222 2.6718 2.3099 1.5883 1.0317 1.0317 1.1165 1.1165 0.7099
0.8976 0.8976 1.0241 1.0241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.63125611
-Hartree energ DENC = -2873.29785764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44516775
PAW double counting = 5726.01487831 -5664.57971100
entropy T*S EENTRO = 0.02500168
eigenvalues EBANDS = -562.17002858
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29614217 eV
energy without entropy = -90.32114385 energy(sigma->0) = -90.30447606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.7252601E-04 (-0.8242774E-06)
number of electron 49.9999926 magnetization
augmentation part 2.0450729 magnetization
Broyden mixing:
rms(total) = 0.13277E-02 rms(broyden)= 0.13277E-02
rms(prec ) = 0.16837E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8933
7.5340 4.0561 2.5976 2.3284 1.6544 1.1608 1.1608 1.1042 1.1042 1.0736
1.0736 0.7099 1.0454 0.9131 0.8826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.63125611
-Hartree energ DENC = -2873.29114539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44485229
PAW double counting = 5725.48279529 -5664.04759863
entropy T*S EENTRO = 0.02499868
eigenvalues EBANDS = -562.17652425
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29621469 eV
energy without entropy = -90.32121338 energy(sigma->0) = -90.30454759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.3560617E-04 (-0.4462017E-05)
number of electron 49.9999926 magnetization
augmentation part 2.0452637 magnetization
Broyden mixing:
rms(total) = 0.55508E-03 rms(broyden)= 0.55319E-03
rms(prec ) = 0.72307E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9148
7.7326 4.2798 2.5893 2.5893 1.8167 1.2173 1.2173 1.0883 1.0883 1.2767
1.2057 1.2057 0.7095 0.8661 0.8661 0.8875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.63125611
-Hartree energ DENC = -2873.27070062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44401944
PAW double counting = 5724.35997212 -5662.92453091
entropy T*S EENTRO = 0.02499723
eigenvalues EBANDS = -562.19641488
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29625030 eV
energy without entropy = -90.32124753 energy(sigma->0) = -90.30458271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.2033359E-04 (-0.7114319E-06)
number of electron 49.9999926 magnetization
augmentation part 2.0452640 magnetization
Broyden mixing:
rms(total) = 0.29072E-03 rms(broyden)= 0.29059E-03
rms(prec ) = 0.36060E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8928
7.8994 4.5355 2.6241 2.6241 1.9113 1.6659 1.1493 1.1493 1.0378 1.0378
1.0869 1.0869 0.7098 0.8821 0.8821 0.9475 0.9475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.63125611
-Hartree energ DENC = -2873.27186202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44409077
PAW double counting = 5724.12870210 -5662.69326313
entropy T*S EENTRO = 0.02500229
eigenvalues EBANDS = -562.19534796
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29627063 eV
energy without entropy = -90.32127292 energy(sigma->0) = -90.30460473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.3448576E-05 (-0.1474532E-06)
number of electron 49.9999926 magnetization
augmentation part 2.0452640 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.63125611
-Hartree energ DENC = -2873.26387362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44366178
PAW double counting = 5723.87454827 -5662.43897936
entropy T*S EENTRO = 0.02500166
eigenvalues EBANDS = -562.20304013
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29627408 eV
energy without entropy = -90.32127575 energy(sigma->0) = -90.30460797
--------------------------------------------------------------------------------------------------------
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 -79.6878 2 -79.5695 3 -79.6597 4 -79.6437 5 -93.1378
6 -93.1103 7 -92.9784 8 -92.7126 9 -39.6347 10 -39.5948
11 -39.7572 12 -39.7311 13 -39.6110 14 -39.5208 15 -39.7276
16 -39.7589 17 -39.6033 18 -44.0680
E-fermi : -5.7522 XC(G=0): -2.6384 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2228 2.00000
2 -23.9964 2.00000
3 -23.6144 2.00000
4 -23.2993 2.00000
5 -14.1141 2.00000
6 -13.3744 2.00000
7 -12.5818 2.00000
8 -11.7593 2.00000
9 -10.4976 2.00000
10 -9.6195 2.00000
11 -9.4832 2.00000
12 -9.1834 2.00000
13 -8.9078 2.00000
14 -8.7361 2.00000
15 -8.3875 2.00000
16 -8.0304 2.00000
17 -7.9421 2.00000
18 -7.6122 2.00000
19 -7.3880 2.00000
20 -6.9292 2.00000
21 -6.8165 2.00000
22 -6.4092 2.00003
23 -6.3243 2.00040
24 -5.9605 2.05783
25 -5.8988 1.94155
26 -0.0103 0.00000
27 0.0937 0.00000
28 0.4055 0.00000
29 0.6506 0.00000
30 0.6749 0.00000
31 1.2343 0.00000
32 1.4635 0.00000
33 1.5315 0.00000
34 1.5815 0.00000
35 1.7655 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2233 2.00000
2 -23.9970 2.00000
3 -23.6149 2.00000
4 -23.2998 2.00000
5 -14.1143 2.00000
6 -13.3748 2.00000
7 -12.5820 2.00000
8 -11.7598 2.00000
9 -10.4976 2.00000
10 -9.6179 2.00000
11 -9.4831 2.00000
12 -9.1837 2.00000
13 -8.9144 2.00000
14 -8.7372 2.00000
15 -8.3835 2.00000
16 -8.0340 2.00000
17 -7.9427 2.00000
18 -7.6092 2.00000
19 -7.3881 2.00000
20 -6.9324 2.00000
21 -6.8178 2.00000
22 -6.4096 2.00003
23 -6.3251 2.00039
24 -5.9632 2.05981
25 -5.8991 1.94248
26 0.0900 0.00000
27 0.1672 0.00000
28 0.3844 0.00000
29 0.5706 0.00000
30 0.8785 0.00000
31 1.0206 0.00000
32 1.2758 0.00000
33 1.4394 0.00000
34 1.6287 0.00000
35 1.7773 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2234 2.00000
2 -23.9969 2.00000
3 -23.6150 2.00000
4 -23.2997 2.00000
5 -14.1141 2.00000
6 -13.3748 2.00000
7 -12.5828 2.00000
8 -11.7593 2.00000
9 -10.4945 2.00000
10 -9.6254 2.00000
11 -9.4819 2.00000
12 -9.1831 2.00000
13 -8.9070 2.00000
14 -8.7369 2.00000
15 -8.3931 2.00000
16 -8.0327 2.00000
17 -7.9404 2.00000
18 -7.6137 2.00000
19 -7.3865 2.00000
20 -6.9297 2.00000
21 -6.8161 2.00000
22 -6.4103 2.00003
23 -6.3273 2.00037
24 -5.9580 2.05569
25 -5.8990 1.94219
26 0.0097 0.00000
27 0.2534 0.00000
28 0.5020 0.00000
29 0.5387 0.00000
30 0.7377 0.00000
31 0.9661 0.00000
32 1.4298 0.00000
33 1.4894 0.00000
34 1.5470 0.00000
35 1.6253 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2234 2.00000
2 -23.9969 2.00000
3 -23.6149 2.00000
4 -23.2998 2.00000
5 -14.1143 2.00000
6 -13.3747 2.00000
7 -12.5821 2.00000
8 -11.7598 2.00000
9 -10.4978 2.00000
10 -9.6198 2.00000
11 -9.4836 2.00000
12 -9.1839 2.00000
13 -8.9083 2.00000
14 -8.7367 2.00000
15 -8.3879 2.00000
16 -8.0308 2.00000
17 -7.9427 2.00000
18 -7.6129 2.00000
19 -7.3887 2.00000
20 -6.9301 2.00000
21 -6.8174 2.00000
22 -6.4100 2.00003
23 -6.3250 2.00039
24 -5.9612 2.05837
25 -5.8996 1.94403
26 0.0097 0.00000
27 0.1007 0.00000
28 0.4831 0.00000
29 0.6675 0.00000
30 0.7134 0.00000
31 1.0867 0.00000
32 1.3168 0.00000
33 1.4265 0.00000
34 1.6475 0.00000
35 1.6974 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2233 2.00000
2 -23.9970 2.00000
3 -23.6149 2.00000
4 -23.2997 2.00000
5 -14.1141 2.00000
6 -13.3749 2.00000
7 -12.5826 2.00000
8 -11.7593 2.00000
9 -10.4943 2.00000
10 -9.6233 2.00000
11 -9.4813 2.00000
12 -9.1829 2.00000
13 -8.9130 2.00000
14 -8.7374 2.00000
15 -8.3888 2.00000
16 -8.0358 2.00000
17 -7.9404 2.00000
18 -7.6095 2.00000
19 -7.3861 2.00000
20 -6.9319 2.00000
21 -6.8169 2.00000
22 -6.4101 2.00003
23 -6.3273 2.00037
24 -5.9595 2.05702
25 -5.8985 1.94073
26 0.1190 0.00000
27 0.2154 0.00000
28 0.5881 0.00000
29 0.6598 0.00000
30 0.7032 0.00000
31 1.1573 0.00000
32 1.2404 0.00000
33 1.3185 0.00000
34 1.4214 0.00000
35 1.4731 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2232 2.00000
2 -23.9970 2.00000
3 -23.6149 2.00000
4 -23.2998 2.00000
5 -14.1141 2.00000
6 -13.3747 2.00000
7 -12.5828 2.00000
8 -11.7592 2.00000
9 -10.4945 2.00000
10 -9.6252 2.00000
11 -9.4820 2.00000
12 -9.1831 2.00000
13 -8.9069 2.00000
14 -8.7369 2.00000
15 -8.3931 2.00000
16 -8.0327 2.00000
17 -7.9402 2.00000
18 -7.6136 2.00000
19 -7.3864 2.00000
20 -6.9297 2.00000
21 -6.8165 2.00000
22 -6.4102 2.00003
23 -6.3272 2.00037
24 -5.9578 2.05559
25 -5.8990 1.94223
26 0.0240 0.00000
27 0.2130 0.00000
28 0.5358 0.00000
29 0.6851 0.00000
30 0.7965 0.00000
31 1.0445 0.00000
32 1.1465 0.00000
33 1.3962 0.00000
34 1.5030 0.00000
35 1.5901 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2232 2.00000
2 -23.9970 2.00000
3 -23.6149 2.00000
4 -23.2997 2.00000
5 -14.1143 2.00000
6 -13.3748 2.00000
7 -12.5821 2.00000
8 -11.7597 2.00000
9 -10.4976 2.00000
10 -9.6178 2.00000
11 -9.4832 2.00000
12 -9.1836 2.00000
13 -8.9143 2.00000
14 -8.7371 2.00000
15 -8.3835 2.00000
16 -8.0340 2.00000
17 -7.9426 2.00000
18 -7.6091 2.00000
19 -7.3883 2.00000
20 -6.9323 2.00000
21 -6.8181 2.00000
22 -6.4096 2.00003
23 -6.3252 2.00039
24 -5.9629 2.05959
25 -5.8993 1.94330
26 0.0913 0.00000
27 0.1572 0.00000
28 0.5217 0.00000
29 0.5625 0.00000
30 0.9521 0.00000
31 1.0151 0.00000
32 1.2040 0.00000
33 1.2829 0.00000
34 1.5673 0.00000
35 1.6744 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2229 2.00000
2 -23.9965 2.00000
3 -23.6145 2.00000
4 -23.2994 2.00000
5 -14.1139 2.00000
6 -13.3747 2.00000
7 -12.5825 2.00000
8 -11.7589 2.00000
9 -10.4940 2.00000
10 -9.6230 2.00000
11 -9.4812 2.00000
12 -9.1825 2.00000
13 -8.9126 2.00000
14 -8.7369 2.00000
15 -8.3883 2.00000
16 -8.0354 2.00000
17 -7.9398 2.00000
18 -7.6090 2.00000
19 -7.3857 2.00000
20 -6.9313 2.00000
21 -6.8167 2.00000
22 -6.4095 2.00003
23 -6.3267 2.00037
24 -5.9588 2.05644
25 -5.8982 1.93984
26 0.1368 0.00000
27 0.1785 0.00000
28 0.6359 0.00000
29 0.6774 0.00000
30 0.9165 0.00000
31 1.1080 0.00000
32 1.2182 0.00000
33 1.2644 0.00000
34 1.3111 0.00000
35 1.5034 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 -16.766 -0.009 -0.023 -0.002 0.011 0.028 0.003
-16.766 20.573 0.012 0.029 0.003 -0.015 -0.036 -0.004
-0.009 0.012 -10.243 0.014 -0.054 12.652 -0.018 0.073
-0.023 0.029 0.014 -10.230 0.043 -0.018 12.634 -0.058
-0.002 0.003 -0.054 0.043 -10.363 0.073 -0.058 12.812
0.011 -0.015 12.652 -0.018 0.073 -15.547 0.025 -0.098
0.028 -0.036 -0.018 12.634 -0.058 0.025 -15.521 0.078
0.003 -0.004 0.073 -0.058 12.812 -0.098 0.078 -15.761
total augmentation occupancy for first ion, spin component: 1
3.033 0.586 0.036 0.077 0.006 0.014 0.031 0.002
0.586 0.140 0.030 0.072 0.007 0.006 0.014 0.001
0.036 0.030 2.265 -0.030 0.117 0.277 -0.019 0.076
0.077 0.072 -0.030 2.271 -0.078 -0.019 0.266 -0.057
0.006 0.007 0.117 -0.078 2.520 0.076 -0.057 0.444
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 0.444 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 757.63071 873.81246 -728.81389 -66.08043 -34.80074 -298.96065
Hartree 1432.18812 1336.85276 104.23468 -29.45804 -33.30510 -205.20615
E(xc) -204.28995 -203.62660 -204.33549 -0.07736 0.07770 -0.26739
Local -2778.09583 -2770.17041 46.73059 90.13338 73.53775 493.33419
n-local 16.12814 15.34690 17.67437 -1.06612 -0.46057 0.44615
augment 7.93894 6.96057 6.90741 0.39321 -0.32241 0.46388
Kinetic 758.09232 730.49805 747.27432 6.75929 -4.53950 10.24177
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8744941 -2.7932032 -2.7949545 0.6039338 0.1871269 0.0517923
in kB -4.6054492 -4.4752068 -4.4780127 0.9676090 0.2998104 0.0829804
external PRESSURE = -4.5195562 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
-----------------------------------------------------------------------------------------------
-.343E+02 0.134E+03 0.773E+02 0.334E+02 -.138E+03 -.865E+02 0.939E+00 0.358E+01 0.920E+01 -.556E-04 -.214E-03 -.163E-03
-.119E+03 -.661E+02 -.751E+02 0.125E+03 0.671E+02 0.977E+02 -.569E+01 -.107E+01 -.227E+02 -.418E-03 -.134E-03 -.382E-03
0.125E+03 0.778E+02 -.988E+02 -.136E+03 -.840E+02 0.106E+03 0.112E+02 0.601E+01 -.695E+01 0.311E-03 -.417E-03 0.517E-03
0.115E+03 -.163E+03 0.655E+02 -.134E+03 0.193E+03 -.539E+02 0.191E+02 -.301E+02 -.113E+02 0.773E-05 0.854E-04 0.450E-03
0.622E+02 0.166E+03 -.831E+01 -.635E+02 -.169E+03 0.836E+01 0.115E+01 0.333E+01 -.507E-01 0.354E-03 0.136E-03 0.140E-03
-.142E+03 0.842E+02 0.613E+02 0.145E+03 -.850E+02 -.628E+02 -.295E+01 0.100E+01 0.187E+01 -.471E-03 -.169E-02 -.525E-03
0.344E+02 -.757E+02 -.138E+03 -.330E+02 0.773E+02 0.141E+03 -.141E+01 -.166E+01 -.243E+01 0.121E-03 -.294E-03 0.158E-03
-.208E+02 -.145E+03 0.543E+02 0.201E+02 0.148E+03 -.558E+02 0.975E+00 -.261E+01 0.142E+01 -.550E-03 0.142E-02 -.679E-03
-.910E-01 0.395E+02 -.348E+02 0.567E+00 -.415E+02 0.371E+02 -.420E+00 0.207E+01 -.237E+01 0.325E-04 0.841E-05 0.580E-04
0.288E+02 0.309E+02 0.326E+02 -.305E+02 -.321E+02 -.348E+02 0.174E+01 0.123E+01 0.232E+01 0.137E-03 0.209E-04 0.191E-04
-.211E+02 0.985E+01 0.500E+02 0.219E+02 -.992E+01 -.534E+02 -.633E+00 0.102E-02 0.318E+01 -.810E-04 -.611E-04 -.539E-04
-.375E+02 0.289E+02 -.192E+02 0.397E+02 -.305E+02 0.210E+02 -.212E+01 0.162E+01 -.181E+01 -.816E-04 0.660E-05 0.220E-04
0.312E+02 -.133E+02 -.411E+02 -.335E+02 0.138E+02 0.432E+02 0.228E+01 -.616E+00 -.212E+01 0.110E-04 -.262E-04 0.634E-04
-.233E+02 -.234E+02 -.376E+02 0.263E+02 0.245E+02 0.388E+02 -.286E+01 -.783E+00 -.113E+01 0.176E-04 -.106E-04 0.944E-04
-.181E+01 -.358E+02 -.245E+02 0.119E+01 0.378E+02 0.269E+02 0.661E+00 -.195E+01 -.240E+01 -.103E-03 0.451E-04 -.114E-04
0.169E+02 -.184E+02 0.363E+02 -.195E+02 0.182E+02 -.383E+02 0.243E+01 0.996E-01 0.190E+01 0.174E-04 0.504E-04 -.179E-04
-.286E+02 -.243E+02 0.254E+02 0.309E+02 0.253E+02 -.269E+02 -.241E+01 -.971E+00 0.162E+01 -.117E-03 -.941E-05 -.630E-04
-.422E+01 0.115E+02 0.986E+02 0.618E+01 -.141E+02 -.107E+03 -.179E+01 0.257E+01 0.788E+01 0.168E-04 0.941E-06 0.720E-04
-----------------------------------------------------------------------------------------------
-.202E+02 0.183E+02 0.238E+02 0.941E-13 0.604E-13 -.284E-13 0.202E+02 -.183E+02 -.238E+02 -.851E-03 -.107E-02 -.301E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68903 2.82423 4.93895 0.025936 -0.160833 -0.035761
6.13274 5.04672 5.28613 0.087521 -0.094163 -0.045474
2.46008 3.66193 6.20310 -0.250733 -0.181040 -0.123510
1.82559 6.13299 5.15594 -0.123501 -0.034183 0.258020
3.25852 2.36440 5.58502 -0.128122 0.108897 0.007316
6.17482 3.48928 4.74716 -0.352292 0.206521 0.348172
2.28285 5.26809 6.48723 0.027748 -0.025733 0.071360
5.79452 6.54217 4.66483 0.285864 0.038808 -0.019727
3.46511 1.39277 6.69542 0.055930 0.023512 -0.056959
2.43125 1.78482 4.48508 0.054076 0.030328 0.086015
6.47230 3.48911 3.30223 0.133499 -0.074461 -0.228570
7.15403 2.74074 5.57186 0.062754 -0.013638 -0.027647
1.21433 5.54247 7.48904 0.046504 -0.128870 -0.045034
3.61412 5.66403 7.00671 0.118556 0.302121 0.025266
5.49152 7.46305 5.79150 0.043105 0.033417 0.011351
4.61984 6.47440 3.75734 -0.143390 -0.017310 -0.106663
6.97410 7.02425 3.87216 -0.108722 0.023359 0.097807
2.04612 5.81974 4.27088 0.165266 -0.036732 -0.215962
-----------------------------------------------------------------------------------
total drift: -0.009140 0.003121 0.004654
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2962740827 eV
energy without entropy= -90.3212757477 energy(sigma->0) = -90.30460797
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 4.207
3 1.233 2.979 0.004 4.217
4 1.243 2.952 0.010 4.206
5 0.669 0.951 0.310 1.929
6 0.673 0.960 0.308 1.940
7 0.675 0.960 0.304 1.938
8 0.689 0.979 0.201 1.870
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 0.155
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.152
14 0.153 0.001 0.000 0.154
15 0.151 0.001 0.000 0.151
16 0.152 0.001 0.000 0.153
17 0.150 0.001 0.000 0.150
18 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
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): 159.072
User time (sec): 158.156
System time (sec): 0.916
Elapsed time (sec): 159.194
Maximum memory used (kb): 889240.
Average memory used (kb): N/A
Minor page faults: 172043
Major page faults: 0
Voluntary context switches: 2476