./iterations/neb0_image05_iter299_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 10:27:19
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 0.467 0.286 0.494- 6 1.64 5 1.64
2 0.617 0.505 0.529- 6 1.64 8 1.65
3 0.241 0.366 0.618- 7 1.64 5 1.64
4 0.191 0.615 0.513- 18 0.96 7 1.64
5 0.325 0.237 0.561- 10 1.48 9 1.50 3 1.64 1 1.64
6 0.617 0.350 0.476- 12 1.49 11 1.50 1 1.64 2 1.64
7 0.227 0.527 0.648- 14 1.48 13 1.50 3 1.64 4 1.64
8 0.580 0.654 0.468- 15 1.49 17 1.49 16 1.50 2 1.65
9 0.350 0.138 0.670- 5 1.50
10 0.244 0.181 0.451- 5 1.48
11 0.649 0.348 0.329- 6 1.50
12 0.716 0.272 0.557- 6 1.49
13 0.117 0.557 0.744- 7 1.50
14 0.361 0.565 0.701- 7 1.48
15 0.552 0.744 0.582- 8 1.49
16 0.458 0.647 0.380- 8 1.50
17 0.693 0.703 0.384- 8 1.49
18 0.206 0.578 0.426- 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)
0.467068700 0.285858430 0.494332520
0.617150470 0.504936170 0.528759840
0.241115550 0.366475050 0.617694390
0.191469960 0.614687020 0.513364610
0.324679520 0.237441890 0.560594090
0.616587670 0.349544040 0.476204520
0.227342880 0.527051740 0.647866080
0.579843700 0.653956300 0.467704930
0.349596870 0.137645060 0.669911790
0.244175710 0.180580330 0.450795930
0.649177550 0.348358280 0.329497470
0.715894280 0.272179400 0.556713610
0.116671020 0.557107480 0.744166280
0.360705360 0.565183540 0.700606870
0.551701420 0.744032110 0.582487090
0.457748820 0.647286520 0.380237850
0.693377830 0.702600770 0.384068530
0.205778770 0.577594020 0.426051870
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)
0.46706870 0.28585843 0.49433252
0.61715047 0.50493617 0.52875984
0.24111555 0.36647505 0.61769439
0.19146996 0.61468702 0.51336461
0.32467952 0.23744189 0.56059409
0.61658767 0.34954404 0.47620452
0.22734288 0.52705174 0.64786608
0.57984370 0.65395630 0.46770493
0.34959687 0.13764506 0.66991179
0.24417571 0.18058033 0.45079593
0.64917755 0.34835828 0.32949747
0.71589428 0.27217940 0.55671361
0.11667102 0.55710748 0.74416628
0.36070536 0.56518354 0.70060687
0.55170142 0.74403211 0.58248709
0.45774882 0.64728652 0.38023785
0.69337783 0.70260077 0.38406853
0.20577877 0.57759402 0.42605187
position of ions in cartesian coordinates (Angst):
4.67068700 2.85858430 4.94332520
6.17150470 5.04936170 5.28759840
2.41115550 3.66475050 6.17694390
1.91469960 6.14687020 5.13364610
3.24679520 2.37441890 5.60594090
6.16587670 3.49544040 4.76204520
2.27342880 5.27051740 6.47866080
5.79843700 6.53956300 4.67704930
3.49596870 1.37645060 6.69911790
2.44175710 1.80580330 4.50795930
6.49177550 3.48358280 3.29497470
7.15894280 2.72179400 5.56713610
1.16671020 5.57107480 7.44166280
3.60705360 5.65183540 7.00606870
5.51701420 7.44032110 5.82487090
4.57748820 6.47286520 3.80237850
6.93377830 7.02600770 3.84068530
2.05778770 5.77594020 4.26051870
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 4072 (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) : 0.3685511E+03 (-0.1431427E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.77552222
-Hartree energ DENC = -2704.47870906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92466648
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.02341798
eigenvalues EBANDS = -270.37173404
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.55114562 eV
energy without entropy = 368.57456359 energy(sigma->0) = 368.55895161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3643954E+03 (-0.3510201E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.77552222
-Hartree energ DENC = -2704.47870906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92466648
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00297010
eigenvalues EBANDS = -634.79355382
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.15571391 eV
energy without entropy = 4.15274381 energy(sigma->0) = 4.15472388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.9951833E+02 (-0.9917615E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.77552222
-Hartree energ DENC = -2704.47870906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92466648
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02472385
eigenvalues EBANDS = -734.33363455
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.36261307 eV
energy without entropy = -95.38733692 energy(sigma->0) = -95.37085435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4778683E+01 (-0.4766686E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.77552222
-Hartree energ DENC = -2704.47870906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92466648
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02684776
eigenvalues EBANDS = -739.11444137
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.14129597 eV
energy without entropy = -100.16814374 energy(sigma->0) = -100.15024523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9504226E-01 (-0.9500008E-01)
number of electron 49.9999917 magnetization
augmentation part 2.6800374 magnetization
Broyden mixing:
rms(total) = 0.22269E+01 rms(broyden)= 0.22257E+01
rms(prec ) = 0.27384E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.77552222
-Hartree energ DENC = -2704.47870906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92466648
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02668298
eigenvalues EBANDS = -739.20931884
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.23633823 eV
energy without entropy = -100.26302121 energy(sigma->0) = -100.24523256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8677320E+01 (-0.3122616E+01)
number of electron 49.9999931 magnetization
augmentation part 2.1159466 magnetization
Broyden mixing:
rms(total) = 0.11747E+01 rms(broyden)= 0.11743E+01
rms(prec ) = 0.13083E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1632
1.1632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.77552222
-Hartree energ DENC = -2807.77896150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.69210494
PAW double counting = 3107.83614442 -3046.25875015
entropy T*S EENTRO = 0.02347577
eigenvalues EBANDS = -632.48370492
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.55901802 eV
energy without entropy = -91.58249379 energy(sigma->0) = -91.56684328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8194142E+00 (-0.1800211E+00)
number of electron 49.9999932 magnetization
augmentation part 2.0297527 magnetization
Broyden mixing:
rms(total) = 0.48363E+00 rms(broyden)= 0.48356E+00
rms(prec ) = 0.59093E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2528
1.1307 1.3750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.77552222
-Hartree energ DENC = -2833.79177565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.76142936
PAW double counting = 4735.02719943 -4673.56314078
entropy T*S EENTRO = 0.02416622
eigenvalues EBANDS = -607.60815579
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.73960381 eV
energy without entropy = -90.76377002 energy(sigma->0) = -90.74765921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3815101E+00 (-0.5296177E-01)
number of electron 49.9999931 magnetization
augmentation part 2.0506955 magnetization
Broyden mixing:
rms(total) = 0.17375E+00 rms(broyden)= 0.17374E+00
rms(prec ) = 0.23563E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4659
2.2073 1.0952 1.0952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.77552222
-Hartree energ DENC = -2848.91037479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.99349425
PAW double counting = 5440.54924170 -5379.09279885
entropy T*S EENTRO = 0.02449760
eigenvalues EBANDS = -593.33282706
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35809372 eV
energy without entropy = -90.38259133 energy(sigma->0) = -90.36625959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9091504E-01 (-0.1438756E-01)
number of electron 49.9999930 magnetization
augmentation part 2.0548351 magnetization
Broyden mixing:
rms(total) = 0.45275E-01 rms(broyden)= 0.45250E-01
rms(prec ) = 0.89615E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4632
2.3115 1.1202 1.1202 1.3008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.77552222
-Hartree energ DENC = -2865.03335003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.03226035
PAW double counting = 5763.62306340 -5702.22318519
entropy T*S EENTRO = 0.02463952
eigenvalues EBANDS = -578.10128014
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26717868 eV
energy without entropy = -90.29181819 energy(sigma->0) = -90.27539185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.6911307E-02 (-0.3810404E-02)
number of electron 49.9999931 magnetization
augmentation part 2.0455245 magnetization
Broyden mixing:
rms(total) = 0.35619E-01 rms(broyden)= 0.35574E-01
rms(prec ) = 0.65009E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3778
2.2450 1.7688 1.0571 1.0571 0.7611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.77552222
-Hartree energ DENC = -2872.75276819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35123610
PAW double counting = 5788.61339917 -5727.22680196
entropy T*S EENTRO = 0.02458799
eigenvalues EBANDS = -570.68059389
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26026737 eV
energy without entropy = -90.28485536 energy(sigma->0) = -90.26846337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.9933882E-03 (-0.6823216E-03)
number of electron 49.9999931 magnetization
augmentation part 2.0435130 magnetization
Broyden mixing:
rms(total) = 0.23877E-01 rms(broyden)= 0.23842E-01
rms(prec ) = 0.47761E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3629
2.2591 2.2591 1.0572 1.0572 0.7724 0.7724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.77552222
-Hartree energ DENC = -2874.07978653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36569178
PAW double counting = 5766.99413554 -5705.59384103
entropy T*S EENTRO = 0.02461375
eigenvalues EBANDS = -569.38274768
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26126076 eV
energy without entropy = -90.28587451 energy(sigma->0) = -90.26946534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.2125838E-02 (-0.5940737E-03)
number of electron 49.9999931 magnetization
augmentation part 2.0486730 magnetization
Broyden mixing:
rms(total) = 0.10069E-01 rms(broyden)= 0.10059E-01
rms(prec ) = 0.29475E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3928
2.5241 2.5241 1.1109 1.1109 0.9652 0.7571 0.7571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.77552222
-Hartree energ DENC = -2875.92604439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38831485
PAW double counting = 5741.09306720 -5679.67104967
entropy T*S EENTRO = 0.02448153
eigenvalues EBANDS = -567.58282953
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26338660 eV
energy without entropy = -90.28786812 energy(sigma->0) = -90.27154711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.3471834E-02 (-0.1670818E-03)
number of electron 49.9999931 magnetization
augmentation part 2.0500881 magnetization
Broyden mixing:
rms(total) = 0.10381E-01 rms(broyden)= 0.10379E-01
rms(prec ) = 0.20567E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5178
3.3356 2.4850 1.7412 1.0559 1.0559 0.9335 0.8220 0.7129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.77552222
-Hartree energ DENC = -2878.12499181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42561937
PAW double counting = 5723.69766306 -5662.26495306
entropy T*S EENTRO = 0.02447551
eigenvalues EBANDS = -565.43534493
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26685843 eV
energy without entropy = -90.29133394 energy(sigma->0) = -90.27501694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 630
total energy-change (2. order) :-0.3915570E-02 (-0.1579578E-03)
number of electron 49.9999931 magnetization
augmentation part 2.0485425 magnetization
Broyden mixing:
rms(total) = 0.39257E-02 rms(broyden)= 0.39238E-02
rms(prec ) = 0.95065E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6669
4.4978 2.6207 2.1688 1.0599 1.0599 1.1130 0.9553 0.8009 0.7257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.77552222
-Hartree energ DENC = -2880.16060016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46437460
PAW double counting = 5731.91645883 -5670.48441350
entropy T*S EENTRO = 0.02447561
eigenvalues EBANDS = -563.44174279
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27077400 eV
energy without entropy = -90.29524961 energy(sigma->0) = -90.27893254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.3754724E-02 (-0.7284720E-04)
number of electron 49.9999931 magnetization
augmentation part 2.0477101 magnetization
Broyden mixing:
rms(total) = 0.46331E-02 rms(broyden)= 0.46309E-02
rms(prec ) = 0.69627E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7320
5.0612 2.5261 2.5261 1.0917 1.0917 1.2879 1.2879 0.9837 0.7320 0.7320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.77552222
-Hartree energ DENC = -2880.79450266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46677234
PAW double counting = 5735.91504615 -5674.48478649
entropy T*S EENTRO = 0.02445777
eigenvalues EBANDS = -562.81218925
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27452872 eV
energy without entropy = -90.29898650 energy(sigma->0) = -90.28268132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.2606524E-02 (-0.5657973E-04)
number of electron 49.9999931 magnetization
augmentation part 2.0488423 magnetization
Broyden mixing:
rms(total) = 0.21134E-02 rms(broyden)= 0.21114E-02
rms(prec ) = 0.33619E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8057
6.1091 2.8330 2.4322 1.6886 1.1090 1.1090 1.0966 1.0966 0.8834 0.7527
0.7527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.77552222
-Hartree energ DENC = -2880.86054594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45838557
PAW double counting = 5733.59127481 -5672.16022527
entropy T*S EENTRO = 0.02443820
eigenvalues EBANDS = -562.74113603
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27713525 eV
energy without entropy = -90.30157344 energy(sigma->0) = -90.28528131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4946750E-03 (-0.6669518E-05)
number of electron 49.9999931 magnetization
augmentation part 2.0486966 magnetization
Broyden mixing:
rms(total) = 0.15937E-02 rms(broyden)= 0.15934E-02
rms(prec ) = 0.23724E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9228
6.8345 3.1475 2.4076 2.4076 1.2361 1.2361 1.1728 1.1728 1.0554 0.9056
0.7491 0.7491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.77552222
-Hartree energ DENC = -2880.87285140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45582178
PAW double counting = 5733.20880183 -5671.77808432
entropy T*S EENTRO = 0.02445146
eigenvalues EBANDS = -562.72644270
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27762992 eV
energy without entropy = -90.30208139 energy(sigma->0) = -90.28578041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 611
total energy-change (2. order) :-0.6091200E-03 (-0.1496442E-04)
number of electron 49.9999931 magnetization
augmentation part 2.0487212 magnetization
Broyden mixing:
rms(total) = 0.12016E-02 rms(broyden)= 0.12005E-02
rms(prec ) = 0.15842E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9060
7.1651 3.6480 2.5651 2.2251 1.3714 1.1577 1.1577 1.0875 1.0875 0.9129
0.9129 0.7432 0.7432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.77552222
-Hartree energ DENC = -2880.81029429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45043786
PAW double counting = 5732.33018816 -5670.89809887
entropy T*S EENTRO = 0.02446252
eigenvalues EBANDS = -562.78560784
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27823904 eV
energy without entropy = -90.30270156 energy(sigma->0) = -90.28639322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.6657810E-04 (-0.1042994E-05)
number of electron 49.9999931 magnetization
augmentation part 2.0486178 magnetization
Broyden mixing:
rms(total) = 0.65452E-03 rms(broyden)= 0.65442E-03
rms(prec ) = 0.88090E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9445
7.4959 3.7633 2.5768 2.5768 1.6194 1.2482 1.2482 1.0962 1.0962 1.0705
1.0705 0.7533 0.7533 0.8543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.77552222
-Hartree energ DENC = -2880.84009904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45254020
PAW double counting = 5733.22394868 -5671.79235590
entropy T*S EENTRO = 0.02445322
eigenvalues EBANDS = -562.75746619
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27830562 eV
energy without entropy = -90.30275884 energy(sigma->0) = -90.28645669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 595
total energy-change (2. order) :-0.9426788E-04 (-0.3843952E-05)
number of electron 49.9999931 magnetization
augmentation part 2.0484324 magnetization
Broyden mixing:
rms(total) = 0.78826E-03 rms(broyden)= 0.78742E-03
rms(prec ) = 0.10228E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9073
7.6417 4.1911 2.5506 2.5506 1.6654 1.1202 1.1202 1.3661 1.0977 1.0977
0.7505 0.7505 0.9578 0.8744 0.8744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.77552222
-Hartree energ DENC = -2880.82882791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45238585
PAW double counting = 5733.00653731 -5671.57483778
entropy T*S EENTRO = 0.02444922
eigenvalues EBANDS = -562.76877999
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27839989 eV
energy without entropy = -90.30284911 energy(sigma->0) = -90.28654963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1005538E-04 (-0.4480296E-06)
number of electron 49.9999931 magnetization
augmentation part 2.0484776 magnetization
Broyden mixing:
rms(total) = 0.30354E-03 rms(broyden)= 0.30330E-03
rms(prec ) = 0.40650E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9263
7.8354 4.3349 2.5400 2.5400 2.2489 1.0657 1.0657 1.1125 1.1125 1.2387
1.2387 1.1349 0.9278 0.9278 0.7483 0.7483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.77552222
-Hartree energ DENC = -2880.83469134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45272560
PAW double counting = 5733.49339514 -5672.06164956
entropy T*S EENTRO = 0.02445414
eigenvalues EBANDS = -562.76331734
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27840994 eV
energy without entropy = -90.30286408 energy(sigma->0) = -90.28656132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 389
total energy-change (2. order) :-0.1873360E-04 (-0.7784182E-06)
number of electron 49.9999931 magnetization
augmentation part 2.0484064 magnetization
Broyden mixing:
rms(total) = 0.29907E-03 rms(broyden)= 0.29880E-03
rms(prec ) = 0.37323E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9242
7.9616 4.6945 2.9626 2.5342 1.8334 1.8334 1.0608 1.0608 1.1015 1.1015
1.1622 1.1622 0.9568 0.9568 0.7511 0.7511 0.8260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.77552222
-Hartree energ DENC = -2880.84859469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45373975
PAW double counting = 5733.69841906 -5672.26696670
entropy T*S EENTRO = 0.02445380
eigenvalues EBANDS = -562.75015332
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27842868 eV
energy without entropy = -90.30288248 energy(sigma->0) = -90.28657994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3183866E-05 (-0.1953529E-06)
number of electron 49.9999931 magnetization
augmentation part 2.0484064 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.77552222
-Hartree energ DENC = -2880.83663813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45296737
PAW double counting = 5733.28260136 -5671.85099198
entropy T*S EENTRO = 0.02445460
eigenvalues EBANDS = -562.76149850
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27843186 eV
energy without entropy = -90.30288646 energy(sigma->0) = -90.28658339
--------------------------------------------------------------------------------------------------------
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 -79.6985 2 -79.5873 3 -79.7279 4 -79.6329 5 -93.1749
6 -93.0899 7 -93.0067 8 -92.6996 9 -39.6992 10 -39.6416
11 -39.5245 12 -39.6308 13 -39.6384 14 -39.5327 15 -39.7077
16 -39.6197 17 -39.6527 18 -44.1350
E-fermi : -5.7435 XC(G=0): -2.6385 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2811 2.00000
2 -24.0191 2.00000
3 -23.6706 2.00000
4 -23.3328 2.00000
5 -14.1199 2.00000
6 -13.3880 2.00000
7 -12.6081 2.00000
8 -11.7789 2.00000
9 -10.4663 2.00000
10 -9.6311 2.00000
11 -9.4843 2.00000
12 -9.1604 2.00000
13 -8.9079 2.00000
14 -8.7532 2.00000
15 -8.4416 2.00000
16 -8.0554 2.00000
17 -7.9833 2.00000
18 -7.5905 2.00000
19 -7.3694 2.00000
20 -6.9510 2.00000
21 -6.8022 2.00000
22 -6.4382 2.00001
23 -6.3017 2.00057
24 -5.9405 2.04697
25 -5.8933 1.95169
26 0.0144 0.00000
27 0.1091 0.00000
28 0.4251 0.00000
29 0.6170 0.00000
30 0.7003 0.00000
31 1.1907 0.00000
32 1.4544 0.00000
33 1.5339 0.00000
34 1.5933 0.00000
35 1.7534 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2816 2.00000
2 -24.0197 2.00000
3 -23.6711 2.00000
4 -23.3332 2.00000
5 -14.1201 2.00000
6 -13.3884 2.00000
7 -12.6083 2.00000
8 -11.7794 2.00000
9 -10.4663 2.00000
10 -9.6294 2.00000
11 -9.4841 2.00000
12 -9.1613 2.00000
13 -8.9146 2.00000
14 -8.7546 2.00000
15 -8.4369 2.00000
16 -8.0556 2.00000
17 -7.9865 2.00000
18 -7.5884 2.00000
19 -7.3694 2.00000
20 -6.9538 2.00000
21 -6.8034 2.00000
22 -6.4379 2.00001
23 -6.3026 2.00056
24 -5.9432 2.04991
25 -5.8943 1.95456
26 0.1110 0.00000
27 0.1851 0.00000
28 0.3850 0.00000
29 0.5630 0.00000
30 0.8835 0.00000
31 1.0404 0.00000
32 1.2210 0.00000
33 1.4633 0.00000
34 1.6215 0.00000
35 1.7984 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2816 2.00000
2 -24.0196 2.00000
3 -23.6712 2.00000
4 -23.3332 2.00000
5 -14.1200 2.00000
6 -13.3884 2.00000
7 -12.6090 2.00000
8 -11.7790 2.00000
9 -10.4630 2.00000
10 -9.6366 2.00000
11 -9.4833 2.00000
12 -9.1604 2.00000
13 -8.9071 2.00000
14 -8.7539 2.00000
15 -8.4469 2.00000
16 -8.0562 2.00000
17 -7.9837 2.00000
18 -7.5915 2.00000
19 -7.3678 2.00000
20 -6.9517 2.00000
21 -6.8013 2.00000
22 -6.4392 2.00001
23 -6.3060 2.00051
24 -5.9373 2.04316
25 -5.8936 1.95252
26 0.0317 0.00000
27 0.2839 0.00000
28 0.5091 0.00000
29 0.5278 0.00000
30 0.7724 0.00000
31 0.9263 0.00000
32 1.3867 0.00000
33 1.4894 0.00000
34 1.5570 0.00000
35 1.6252 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2816 2.00000
2 -24.0196 2.00000
3 -23.6712 2.00000
4 -23.3332 2.00000
5 -14.1201 2.00000
6 -13.3884 2.00000
7 -12.6084 2.00000
8 -11.7794 2.00000
9 -10.4666 2.00000
10 -9.6314 2.00000
11 -9.4848 2.00000
12 -9.1608 2.00000
13 -8.9083 2.00000
14 -8.7538 2.00000
15 -8.4420 2.00000
16 -8.0558 2.00000
17 -7.9836 2.00000
18 -7.5913 2.00000
19 -7.3702 2.00000
20 -6.9519 2.00000
21 -6.8029 2.00000
22 -6.4391 2.00001
23 -6.3024 2.00056
24 -5.9412 2.04782
25 -5.8941 1.95417
26 0.0401 0.00000
27 0.1252 0.00000
28 0.4934 0.00000
29 0.6399 0.00000
30 0.6961 0.00000
31 1.1184 0.00000
32 1.2758 0.00000
33 1.4165 0.00000
34 1.6858 0.00000
35 1.7078 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2816 2.00000
2 -24.0197 2.00000
3 -23.6712 2.00000
4 -23.3331 2.00000
5 -14.1199 2.00000
6 -13.3885 2.00000
7 -12.6089 2.00000
8 -11.7791 2.00000
9 -10.4628 2.00000
10 -9.6344 2.00000
11 -9.4828 2.00000
12 -9.1609 2.00000
13 -8.9133 2.00000
14 -8.7546 2.00000
15 -8.4420 2.00000
16 -8.0559 2.00000
17 -7.9865 2.00000
18 -7.5882 2.00000
19 -7.3672 2.00000
20 -6.9536 2.00000
21 -6.8020 2.00000
22 -6.4383 2.00001
23 -6.3060 2.00051
24 -5.9389 2.04518
25 -5.8937 1.95284
26 0.1337 0.00000
27 0.2369 0.00000
28 0.5957 0.00000
29 0.6457 0.00000
30 0.7329 0.00000
31 1.1312 0.00000
32 1.2196 0.00000
33 1.3066 0.00000
34 1.4272 0.00000
35 1.4924 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2815 2.00000
2 -24.0197 2.00000
3 -23.6711 2.00000
4 -23.3331 2.00000
5 -14.1200 2.00000
6 -13.3883 2.00000
7 -12.6091 2.00000
8 -11.7789 2.00000
9 -10.4630 2.00000
10 -9.6365 2.00000
11 -9.4834 2.00000
12 -9.1604 2.00000
13 -8.9071 2.00000
14 -8.7539 2.00000
15 -8.4469 2.00000
16 -8.0561 2.00000
17 -7.9836 2.00000
18 -7.5914 2.00000
19 -7.3677 2.00000
20 -6.9516 2.00000
21 -6.8017 2.00000
22 -6.4392 2.00001
23 -6.3059 2.00051
24 -5.9372 2.04307
25 -5.8937 1.95295
26 0.0552 0.00000
27 0.2412 0.00000
28 0.5421 0.00000
29 0.6478 0.00000
30 0.7975 0.00000
31 1.0671 0.00000
32 1.1591 0.00000
33 1.3755 0.00000
34 1.4853 0.00000
35 1.5811 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2815 2.00000
2 -24.0197 2.00000
3 -23.6712 2.00000
4 -23.3331 2.00000
5 -14.1201 2.00000
6 -13.3884 2.00000
7 -12.6084 2.00000
8 -11.7793 2.00000
9 -10.4662 2.00000
10 -9.6293 2.00000
11 -9.4843 2.00000
12 -9.1613 2.00000
13 -8.9145 2.00000
14 -8.7545 2.00000
15 -8.4368 2.00000
16 -8.0557 2.00000
17 -7.9865 2.00000
18 -7.5881 2.00000
19 -7.3695 2.00000
20 -6.9537 2.00000
21 -6.8038 2.00000
22 -6.4378 2.00001
23 -6.3027 2.00056
24 -5.9429 2.04962
25 -5.8943 1.95483
26 0.1130 0.00000
27 0.1878 0.00000
28 0.4977 0.00000
29 0.5629 0.00000
30 0.9383 0.00000
31 1.0229 0.00000
32 1.2003 0.00000
33 1.3101 0.00000
34 1.5665 0.00000
35 1.6597 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2811 2.00000
2 -24.0192 2.00000
3 -23.6708 2.00000
4 -23.3328 2.00000
5 -14.1198 2.00000
6 -13.3883 2.00000
7 -12.6087 2.00000
8 -11.7786 2.00000
9 -10.4624 2.00000
10 -9.6341 2.00000
11 -9.4826 2.00000
12 -9.1605 2.00000
13 -8.9129 2.00000
14 -8.7542 2.00000
15 -8.4414 2.00000
16 -8.0555 2.00000
17 -7.9859 2.00000
18 -7.5876 2.00000
19 -7.3667 2.00000
20 -6.9530 2.00000
21 -6.8018 2.00000
22 -6.4377 2.00001
23 -6.3055 2.00052
24 -5.9382 2.04432
25 -5.8934 1.95201
26 0.1564 0.00000
27 0.2078 0.00000
28 0.6129 0.00000
29 0.6875 0.00000
30 0.9262 0.00000
31 1.0766 0.00000
32 1.2153 0.00000
33 1.2827 0.00000
34 1.3221 0.00000
35 1.5324 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 -0.008 -0.024 -0.005 0.010 0.030 0.006
-16.768 20.576 0.010 0.031 0.006 -0.012 -0.039 -0.008
-0.008 0.010 -10.246 0.014 -0.054 12.655 -0.018 0.072
-0.024 0.031 0.014 -10.234 0.043 -0.018 12.639 -0.057
-0.005 0.006 -0.054 0.043 -10.365 0.072 -0.057 12.815
0.010 -0.012 12.655 -0.018 0.072 -15.551 0.024 -0.097
0.030 -0.039 -0.018 12.639 -0.057 0.024 -15.529 0.077
0.006 -0.008 0.072 -0.057 12.815 -0.097 0.077 -15.765
total augmentation occupancy for first ion, spin component: 1
3.028 0.584 0.030 0.080 0.017 0.012 0.032 0.007
0.584 0.140 0.025 0.077 0.016 0.005 0.014 0.003
0.030 0.025 2.263 -0.032 0.116 0.276 -0.020 0.075
0.080 0.077 -0.032 2.266 -0.076 -0.020 0.266 -0.057
0.017 0.016 0.116 -0.076 2.518 0.075 -0.057 0.442
0.012 0.005 0.276 -0.020 0.075 0.038 -0.006 0.022
0.032 0.014 -0.020 0.266 -0.057 -0.006 0.036 -0.016
0.007 0.003 0.075 -0.057 0.442 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 765.81525 882.89340 -737.93507 -55.28226 -38.51682 -295.30334
Hartree 1442.02170 1339.99941 98.80762 -24.11654 -37.09026 -204.33773
E(xc) -204.29125 -203.62983 -204.32051 -0.05866 0.07598 -0.24540
Local -2797.26647 -2780.67681 61.06441 75.11338 82.22123 490.44735
n-local 16.07173 15.66580 17.07045 -1.10759 -0.42035 0.32769
augment 8.03022 6.87724 6.96238 0.33510 -0.38354 0.36851
Kinetic 758.73935 729.14140 747.98510 5.90901 -5.18255 8.98953
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3464223 -2.1963432 -2.8325635 0.7924445 0.7036982 0.2466135
in kB -5.3615619 -3.5189314 -4.5382690 1.2696366 1.1274494 0.3951185
external PRESSURE = -4.4729207 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
-----------------------------------------------------------------------------------------------
-.324E+02 0.131E+03 0.772E+02 0.303E+02 -.134E+03 -.870E+02 0.197E+01 0.293E+01 0.992E+01 0.326E-04 -.648E-04 0.433E-03
-.124E+03 -.652E+02 -.748E+02 0.132E+03 0.668E+02 0.971E+02 -.739E+01 -.156E+01 -.223E+02 0.425E-03 -.132E-03 0.136E-02
0.131E+03 0.800E+02 -.953E+02 -.145E+03 -.861E+02 0.100E+03 0.131E+02 0.583E+01 -.500E+01 -.263E-03 -.244E-03 0.465E-03
0.107E+03 -.171E+03 0.681E+02 -.120E+03 0.204E+03 -.572E+02 0.136E+02 -.331E+02 -.105E+02 0.779E-04 -.353E-03 0.264E-03
0.568E+02 0.168E+03 -.151E+02 -.584E+02 -.171E+03 0.141E+02 0.183E+01 0.328E+01 0.934E+00 -.844E-03 0.329E-03 0.732E-03
-.140E+03 0.877E+02 0.603E+02 0.143E+03 -.885E+02 -.618E+02 -.265E+01 0.623E+00 0.130E+01 0.540E-03 0.133E-02 0.510E-03
0.383E+02 -.746E+02 -.143E+03 -.367E+02 0.763E+02 0.145E+03 -.151E+01 -.173E+01 -.164E+01 0.151E-03 -.103E-02 0.442E-03
-.197E+02 -.145E+03 0.540E+02 0.189E+02 0.148E+03 -.553E+02 0.576E+00 -.265E+01 0.117E+01 0.180E-03 -.105E-02 0.590E-03
-.103E+01 0.392E+02 -.342E+02 0.151E+01 -.410E+02 0.363E+02 -.512E+00 0.209E+01 -.225E+01 -.241E-04 0.689E-05 0.883E-04
0.288E+02 0.317E+02 0.331E+02 -.307E+02 -.331E+02 -.357E+02 0.177E+01 0.124E+01 0.243E+01 0.787E-05 0.242E-04 0.410E-04
-.212E+02 0.102E+02 0.492E+02 0.218E+02 -.103E+02 -.520E+02 -.667E+00 0.274E-01 0.301E+01 0.138E-04 0.442E-04 -.360E-04
-.370E+02 0.294E+02 -.185E+02 0.390E+02 -.309E+02 0.201E+02 -.210E+01 0.163E+01 -.169E+01 -.193E-05 0.121E-03 0.728E-04
0.321E+02 -.140E+02 -.398E+02 -.342E+02 0.145E+02 0.417E+02 0.233E+01 -.665E+00 -.199E+01 0.719E-06 -.745E-04 0.490E-04
-.234E+02 -.227E+02 -.383E+02 0.264E+02 0.237E+02 0.396E+02 -.286E+01 -.771E+00 -.112E+01 0.509E-04 -.556E-04 0.740E-04
-.235E+01 -.357E+02 -.253E+02 0.180E+01 0.377E+02 0.278E+02 0.625E+00 -.190E+01 -.245E+01 -.384E-04 -.475E-04 0.661E-04
0.164E+02 -.187E+02 0.356E+02 -.188E+02 0.186E+02 -.372E+02 0.244E+01 0.833E-01 0.174E+01 -.741E-05 -.192E-04 -.124E-04
-.281E+02 -.246E+02 0.267E+02 0.304E+02 0.257E+02 -.284E+02 -.236E+01 -.999E+00 0.175E+01 -.301E-04 -.675E-04 0.128E-05
0.235E+01 0.167E+02 0.992E+02 -.102E+01 -.200E+02 -.108E+03 -.117E+01 0.314E+01 0.796E+01 0.701E-04 -.212E-03 -.326E-03
-----------------------------------------------------------------------------------------------
-.170E+02 0.225E+02 0.187E+02 0.351E-13 0.355E-13 -.853E-13 0.170E+02 -.225E+02 -.187E+02 0.340E-03 -.150E-02 0.481E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67069 2.85858 4.94333 -0.126506 -0.177596 0.121246
6.17150 5.04936 5.28760 0.056445 0.014858 0.051242
2.41116 3.66475 6.17694 -0.234948 -0.201065 0.100819
1.91470 6.14687 5.13365 -0.260357 0.195343 0.298103
3.24680 2.37442 5.60594 0.208060 0.073970 -0.067513
6.16588 3.49544 4.76205 0.103981 -0.087916 -0.196609
2.27343 5.27052 6.47866 0.068733 0.030486 0.159225
5.79844 6.53956 4.67705 -0.133773 0.040331 -0.132138
3.49597 1.37645 6.69912 -0.031359 0.233342 -0.107608
2.44176 1.80580 4.50796 -0.108865 -0.172162 -0.108292
6.49178 3.48358 3.29497 -0.034538 -0.067940 0.203130
7.15894 2.72179 5.56714 -0.120268 0.078257 -0.053697
1.16671 5.57107 7.44166 0.173617 -0.171194 -0.071310
3.60705 5.65184 7.00607 0.068833 0.234368 0.139284
5.51701 7.44032 5.82487 0.071747 0.074912 -0.007386
4.57749 6.47287 3.80238 0.114386 -0.030592 0.068027
6.93378 7.02601 3.84069 0.023203 0.079601 0.054262
2.05779 5.77594 4.26052 0.161608 -0.147001 -0.450784
-----------------------------------------------------------------------------------
total drift: -0.011259 0.018936 -0.000973
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2784318618 eV
energy without entropy= -90.3028864599 energy(sigma->0) = -90.28658339
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.986 0.004 4.221
2 1.238 2.966 0.006 4.210
3 1.234 2.981 0.005 4.219
4 1.243 2.960 0.011 4.213
5 0.670 0.951 0.308 1.929
6 0.670 0.956 0.310 1.936
7 0.675 0.961 0.307 1.943
8 0.689 0.978 0.201 1.868
9 0.150 0.001 0.000 0.151
10 0.154 0.001 0.000 0.155
11 0.151 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.151 0.001 0.000 0.151
14 0.153 0.001 0.000 0.154
15 0.151 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.156 0.006 0.000 0.163
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 158.462
User time (sec): 157.095
System time (sec): 1.368
Elapsed time (sec): 158.759
Maximum memory used (kb): 890232.
Average memory used (kb): N/A
Minor page faults: 180354
Major page faults: 0
Voluntary context switches: 4547