./iterations/neb0_image06_iter87_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 00:32:05
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 0.470 0.223 0.490- 6 1.64 5 1.65
2 0.545 0.470 0.409- 6 1.62 8 1.62
3 0.326 0.353 0.680- 5 1.64 7 1.65
4 0.365 0.585 0.546- 7 1.65 8 1.70
5 0.331 0.224 0.578- 9 1.49 10 1.49 3 1.64 1 1.65
6 0.594 0.320 0.445- 11 1.48 12 1.48 2 1.62 1 1.64
7 0.295 0.515 0.679- 14 1.49 13 1.50 3 1.65 4 1.65
8 0.498 0.621 0.448- 17 1.49 16 1.51 2 1.62 4 1.70
9 0.327 0.102 0.663- 5 1.49
10 0.216 0.231 0.484- 5 1.49
11 0.655 0.270 0.319- 6 1.48
12 0.689 0.331 0.558- 6 1.48
13 0.148 0.540 0.671- 7 1.50
14 0.353 0.571 0.804- 7 1.49
15 0.367 0.792 0.432-
16 0.505 0.679 0.308- 8 1.51
17 0.597 0.695 0.533- 8 1.49
18 0.330 0.750 0.485-
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)
0.469916590 0.223421230 0.489714640
0.544769430 0.470370640 0.408593610
0.325590190 0.353254120 0.679655050
0.364593910 0.585199820 0.545801340
0.331037320 0.224082660 0.578237420
0.594423530 0.320453050 0.444502210
0.295043300 0.515282400 0.678635120
0.498376590 0.621083460 0.447723510
0.327058220 0.101702850 0.662746870
0.215593740 0.231060260 0.484146110
0.654647450 0.269565740 0.319218610
0.689170310 0.330626960 0.558072670
0.147825940 0.540392400 0.671400400
0.352852770 0.570737210 0.804473900
0.367144180 0.792114170 0.431848080
0.505433880 0.679125470 0.308185470
0.596971350 0.694510630 0.532719600
0.329637400 0.749534900 0.485383370
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)
0.46991659 0.22342123 0.48971464
0.54476943 0.47037064 0.40859361
0.32559019 0.35325412 0.67965505
0.36459391 0.58519982 0.54580134
0.33103732 0.22408266 0.57823742
0.59442353 0.32045305 0.44450221
0.29504330 0.51528240 0.67863512
0.49837659 0.62108346 0.44772351
0.32705822 0.10170285 0.66274687
0.21559374 0.23106026 0.48414611
0.65464745 0.26956574 0.31921861
0.68917031 0.33062696 0.55807267
0.14782594 0.54039240 0.67140040
0.35285277 0.57073721 0.80447390
0.36714418 0.79211417 0.43184808
0.50543388 0.67912547 0.30818547
0.59697135 0.69451063 0.53271960
0.32963740 0.74953490 0.48538337
position of ions in cartesian coordinates (Angst):
4.69916590 2.23421230 4.89714640
5.44769430 4.70370640 4.08593610
3.25590190 3.53254120 6.79655050
3.64593910 5.85199820 5.45801340
3.31037320 2.24082660 5.78237420
5.94423530 3.20453050 4.44502210
2.95043300 5.15282400 6.78635120
4.98376590 6.21083460 4.47723510
3.27058220 1.01702850 6.62746870
2.15593740 2.31060260 4.84146110
6.54647450 2.69565740 3.19218610
6.89170310 3.30626960 5.58072670
1.47825940 5.40392400 6.71400400
3.52852770 5.70737210 8.04473900
3.67144180 7.92114170 4.31848080
5.05433880 6.79125470 3.08185470
5.96971350 6.94510630 5.32719600
3.29637400 7.49534900 4.85383370
--------------------------------------------------------------------------------------------------------
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 1347
Maximum index for augmentation-charges 4059 (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 : 632
total energy-change (2. order) : 0.3756811E+03 (-0.1431036E+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 = 1146.97501620
-Hartree energ DENC = -2936.85509086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.59506502
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00579116
eigenvalues EBANDS = -267.75295901
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.68105818 eV
energy without entropy = 375.68684934 energy(sigma->0) = 375.68298857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3720254E+03 (-0.3597860E+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 = 1146.97501620
-Hartree energ DENC = -2936.85509086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.59506502
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00807589
eigenvalues EBANDS = -639.79222499
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.65565925 eV
energy without entropy = 3.64758336 energy(sigma->0) = 3.65296729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.9921780E+02 (-0.9889499E+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 = 1146.97501620
-Hartree energ DENC = -2936.85509086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.59506502
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01603699
eigenvalues EBANDS = -739.01798182
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.56213648 eV
energy without entropy = -95.57817347 energy(sigma->0) = -95.56748214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4622939E+01 (-0.4611744E+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 = 1146.97501620
-Hartree energ DENC = -2936.85509086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.59506502
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01919712
eigenvalues EBANDS = -743.64408078
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.18507531 eV
energy without entropy = -100.20427243 energy(sigma->0) = -100.19147435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9431145E-01 (-0.9427523E-01)
number of electron 49.9999976 magnetization
augmentation part 2.7041913 magnetization
Broyden mixing:
rms(total) = 0.22648E+01 rms(broyden)= 0.22639E+01
rms(prec ) = 0.27682E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.97501620
-Hartree energ DENC = -2936.85509086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.59506502
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01883634
eigenvalues EBANDS = -743.73803145
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.27938676 eV
energy without entropy = -100.29822310 energy(sigma->0) = -100.28566554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) : 0.8644936E+01 (-0.3093790E+01)
number of electron 49.9999981 magnetization
augmentation part 2.1372833 magnetization
Broyden mixing:
rms(total) = 0.11808E+01 rms(broyden)= 0.11804E+01
rms(prec ) = 0.13120E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1888
1.1888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.97501620
-Hartree energ DENC = -3039.72642555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.31664642
PAW double counting = 3148.52970045 -3086.91698652
entropy T*S EENTRO = 0.02285297
eigenvalues EBANDS = -637.47040594
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.63445078 eV
energy without entropy = -91.65730375 energy(sigma->0) = -91.64206844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8326187E+00 (-0.1718836E+00)
number of electron 49.9999982 magnetization
augmentation part 2.0468911 magnetization
Broyden mixing:
rms(total) = 0.48111E+00 rms(broyden)= 0.48104E+00
rms(prec ) = 0.58629E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2691
1.1212 1.4170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.97501620
-Hartree energ DENC = -3066.88738459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.44025012
PAW double counting = 4847.51176164 -4786.02341571
entropy T*S EENTRO = 0.02233549
eigenvalues EBANDS = -611.47554644
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.80183209 eV
energy without entropy = -90.82416759 energy(sigma->0) = -90.80927726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3818339E+00 (-0.5228789E-01)
number of electron 49.9999981 magnetization
augmentation part 2.0666637 magnetization
Broyden mixing:
rms(total) = 0.16756E+00 rms(broyden)= 0.16754E+00
rms(prec ) = 0.22945E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4704
2.1910 1.1101 1.1101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.97501620
-Hartree energ DENC = -3082.77067948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.68580940
PAW double counting = 5590.14676373 -5528.66050773
entropy T*S EENTRO = 0.01953669
eigenvalues EBANDS = -596.45108818
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41999817 eV
energy without entropy = -90.43953486 energy(sigma->0) = -90.42651040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9232029E-01 (-0.1329445E-01)
number of electron 49.9999981 magnetization
augmentation part 2.0688772 magnetization
Broyden mixing:
rms(total) = 0.42261E-01 rms(broyden)= 0.42240E-01
rms(prec ) = 0.87362E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5567
2.4077 1.0935 1.0935 1.6322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.97501620
-Hartree energ DENC = -3099.37118982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69946621
PAW double counting = 5895.79524882 -5834.36096018
entropy T*S EENTRO = 0.01771097
eigenvalues EBANDS = -580.71812127
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32767788 eV
energy without entropy = -90.34538885 energy(sigma->0) = -90.33358154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9872501E-02 (-0.4445623E-02)
number of electron 49.9999981 magnetization
augmentation part 2.0590857 magnetization
Broyden mixing:
rms(total) = 0.30492E-01 rms(broyden)= 0.30480E-01
rms(prec ) = 0.54766E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6413
2.4770 2.4770 0.9492 1.1518 1.1518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.97501620
-Hartree energ DENC = -3109.12112175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.07788857
PAW double counting = 5907.71822992 -5846.29617918
entropy T*S EENTRO = 0.01672048
eigenvalues EBANDS = -571.32351082
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31780538 eV
energy without entropy = -90.33452586 energy(sigma->0) = -90.32337887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.4611270E-02 (-0.1282084E-02)
number of electron 49.9999981 magnetization
augmentation part 2.0662625 magnetization
Broyden mixing:
rms(total) = 0.16584E-01 rms(broyden)= 0.16575E-01
rms(prec ) = 0.31647E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5841
2.6597 2.2597 0.9497 1.3280 1.1538 1.1538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.97501620
-Hartree energ DENC = -3110.92398459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.00241652
PAW double counting = 5818.95265377 -5757.48346657
entropy T*S EENTRO = 0.01635234
eigenvalues EBANDS = -569.49655550
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32241665 eV
energy without entropy = -90.33876898 energy(sigma->0) = -90.32786743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1874797E-02 (-0.2281822E-03)
number of electron 49.9999981 magnetization
augmentation part 2.0657958 magnetization
Broyden mixing:
rms(total) = 0.12087E-01 rms(broyden)= 0.12087E-01
rms(prec ) = 0.22507E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7286
3.3609 2.6393 1.6387 0.9581 1.1934 1.1551 1.1551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.97501620
-Hartree energ DENC = -3113.25075789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.08683909
PAW double counting = 5839.33273905 -5777.86441369
entropy T*S EENTRO = 0.01592290
eigenvalues EBANDS = -567.25478830
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32429144 eV
energy without entropy = -90.34021435 energy(sigma->0) = -90.32959908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 654
total energy-change (2. order) :-0.4769743E-02 (-0.3500699E-03)
number of electron 49.9999981 magnetization
augmentation part 2.0622900 magnetization
Broyden mixing:
rms(total) = 0.70865E-02 rms(broyden)= 0.70789E-02
rms(prec ) = 0.11782E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6907
3.6621 2.5398 2.0873 0.9277 1.1008 1.1008 1.0537 1.0537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.97501620
-Hartree energ DENC = -3115.51572629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.12087415
PAW double counting = 5843.08695919 -5781.61627060
entropy T*S EENTRO = 0.01526119
eigenvalues EBANDS = -565.03032622
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32906119 eV
energy without entropy = -90.34432238 energy(sigma->0) = -90.33414825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1515048E-02 (-0.5035599E-04)
number of electron 49.9999981 magnetization
augmentation part 2.0630266 magnetization
Broyden mixing:
rms(total) = 0.51199E-02 rms(broyden)= 0.51195E-02
rms(prec ) = 0.86037E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7399
4.2285 2.4879 2.4879 1.1822 1.1822 1.0028 0.9032 1.0922 1.0922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.97501620
-Hartree energ DENC = -3115.87902535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.12649113
PAW double counting = 5844.92005704 -5783.44712388
entropy T*S EENTRO = 0.01526943
eigenvalues EBANDS = -564.67641200
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33057624 eV
energy without entropy = -90.34584567 energy(sigma->0) = -90.33566605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.3009686E-02 (-0.7814313E-04)
number of electron 49.9999981 magnetization
augmentation part 2.0626111 magnetization
Broyden mixing:
rms(total) = 0.40010E-02 rms(broyden)= 0.39984E-02
rms(prec ) = 0.59238E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8531
5.6842 2.6903 2.3543 1.6320 1.0763 1.0763 1.0965 1.0965 0.9125 0.9125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.97501620
-Hartree energ DENC = -3116.43294474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.13943824
PAW double counting = 5850.90310497 -5789.43399907
entropy T*S EENTRO = 0.01539872
eigenvalues EBANDS = -564.13475144
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33358592 eV
energy without entropy = -90.34898465 energy(sigma->0) = -90.33871883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.1293666E-02 (-0.2091689E-04)
number of electron 49.9999981 magnetization
augmentation part 2.0634479 magnetization
Broyden mixing:
rms(total) = 0.30387E-02 rms(broyden)= 0.30380E-02
rms(prec ) = 0.42700E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8235
5.8963 2.7166 2.5673 1.6907 1.0291 1.0291 1.1059 1.1059 1.0298 1.0298
0.8584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.97501620
-Hartree energ DENC = -3116.33553233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.12370082
PAW double counting = 5844.60062594 -5783.12977449
entropy T*S EENTRO = 0.01536084
eigenvalues EBANDS = -564.21942777
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33487959 eV
energy without entropy = -90.35024043 energy(sigma->0) = -90.33999987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 730
total energy-change (2. order) :-0.7211914E-03 (-0.1437881E-04)
number of electron 49.9999981 magnetization
augmentation part 2.0636909 magnetization
Broyden mixing:
rms(total) = 0.13182E-02 rms(broyden)= 0.13160E-02
rms(prec ) = 0.21072E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8174
6.1492 2.7318 2.4664 1.8330 1.1078 1.1078 1.1326 1.1326 1.1056 1.1056
0.9683 0.9683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.97501620
-Hartree energ DENC = -3116.34978257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.12242517
PAW double counting = 5845.26075161 -5783.78975556
entropy T*S EENTRO = 0.01523006
eigenvalues EBANDS = -564.20463689
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33560078 eV
energy without entropy = -90.35083084 energy(sigma->0) = -90.34067747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 663
total energy-change (2. order) :-0.5652851E-03 (-0.9691575E-05)
number of electron 49.9999981 magnetization
augmentation part 2.0634872 magnetization
Broyden mixing:
rms(total) = 0.12756E-02 rms(broyden)= 0.12751E-02
rms(prec ) = 0.16854E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9435
7.3217 3.6603 2.6189 2.1604 1.4571 1.0515 1.0515 1.1025 1.1025 0.8956
0.8918 0.9758 0.9758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.97501620
-Hartree energ DENC = -3116.27863149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.11824606
PAW double counting = 5845.10031488 -5783.62960610
entropy T*S EENTRO = 0.01523068
eigenvalues EBANDS = -564.27188749
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33616606 eV
energy without entropy = -90.35139675 energy(sigma->0) = -90.34124296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.1689087E-03 (-0.1178020E-05)
number of electron 49.9999981 magnetization
augmentation part 2.0634959 magnetization
Broyden mixing:
rms(total) = 0.11211E-02 rms(broyden)= 0.11210E-02
rms(prec ) = 0.14093E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9015
7.3935 3.7598 2.6032 2.2401 1.5802 1.0295 1.0295 1.0177 1.0177 1.1009
1.1009 0.9257 0.9257 0.8965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.97501620
-Hartree energ DENC = -3116.27442020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.11736047
PAW double counting = 5845.39495870 -5783.92425136
entropy T*S EENTRO = 0.01523398
eigenvalues EBANDS = -564.27538395
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33633497 eV
energy without entropy = -90.35156895 energy(sigma->0) = -90.34141297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 522
total energy-change (2. order) :-0.8518996E-04 (-0.1712674E-05)
number of electron 49.9999981 magnetization
augmentation part 2.0635392 magnetization
Broyden mixing:
rms(total) = 0.46219E-03 rms(broyden)= 0.46166E-03
rms(prec ) = 0.59635E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9259
7.5026 4.0950 2.5855 2.5855 1.7946 1.1431 1.1431 1.0261 1.0261 1.1244
1.1244 1.0149 1.0149 0.8980 0.8102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.97501620
-Hartree energ DENC = -3116.25975754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.11694709
PAW double counting = 5845.17272563 -5783.70189621
entropy T*S EENTRO = 0.01525218
eigenvalues EBANDS = -564.28985870
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33642016 eV
energy without entropy = -90.35167235 energy(sigma->0) = -90.34150422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.5208345E-04 (-0.8017868E-06)
number of electron 49.9999981 magnetization
augmentation part 2.0634670 magnetization
Broyden mixing:
rms(total) = 0.31251E-03 rms(broyden)= 0.31233E-03
rms(prec ) = 0.39939E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9576
7.7682 4.4932 2.6655 2.6655 2.0040 1.6039 1.1113 1.1113 0.9851 0.9851
0.9118 0.9118 1.0542 1.0542 0.9986 0.9986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.97501620
-Hartree energ DENC = -3116.25844120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.11715671
PAW double counting = 5845.28059823 -5783.80991980
entropy T*S EENTRO = 0.01525902
eigenvalues EBANDS = -564.29129259
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33647225 eV
energy without entropy = -90.35173127 energy(sigma->0) = -90.34155859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.1729575E-04 (-0.3249836E-06)
number of electron 49.9999981 magnetization
augmentation part 2.0634815 magnetization
Broyden mixing:
rms(total) = 0.37114E-03 rms(broyden)= 0.37108E-03
rms(prec ) = 0.46429E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9803
7.9032 4.8069 2.7801 2.7801 2.1880 1.8247 1.1299 1.1299 1.0571 1.0571
1.1211 1.1211 1.0484 1.0484 0.9417 0.8634 0.8634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.97501620
-Hartree energ DENC = -3116.25991261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.11726666
PAW double counting = 5845.33104330 -5783.86029752
entropy T*S EENTRO = 0.01526886
eigenvalues EBANDS = -564.29002564
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33648954 eV
energy without entropy = -90.35175841 energy(sigma->0) = -90.34157916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.7661226E-05 (-0.1999326E-06)
number of electron 49.9999981 magnetization
augmentation part 2.0634815 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.97501620
-Hartree energ DENC = -3116.26287626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.11746993
PAW double counting = 5845.38665468 -5783.91592873
entropy T*S EENTRO = 0.01526430
eigenvalues EBANDS = -564.28724852
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33649720 eV
energy without entropy = -90.35176150 energy(sigma->0) = -90.34158530
--------------------------------------------------------------------------------------------------------
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 -79.6275 2 -79.5071 3 -79.6692 4 -79.5871 5 -93.0915
6 -92.9441 7 -93.1834 8 -93.3527 9 -39.6527 10 -39.5917
11 -39.5928 12 -39.5561 13 -39.6912 14 -39.6774 15 -40.7100
16 -39.6626 17 -39.7083 18 -41.1270
E-fermi : -5.6087 XC(G=0): -2.5690 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2684 2.00000
2 -23.7570 2.00000
3 -23.6650 2.00000
4 -23.1066 2.00000
5 -14.3265 2.00000
6 -13.0978 2.00000
7 -12.9936 2.00000
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10 -9.9573 2.00000
11 -9.5608 2.00000
12 -9.2319 2.00000
13 -9.1398 2.00000
14 -8.8835 2.00000
15 -8.4554 2.00000
16 -8.4037 2.00000
17 -8.0186 2.00000
18 -7.4897 2.00000
19 -7.4336 2.00000
20 -7.0369 2.00000
21 -6.9270 2.00000
22 -6.4425 2.00000
23 -6.1538 2.00080
24 -6.0252 2.01213
25 -5.7728 1.99026
26 -0.0058 0.00000
27 0.2696 0.00000
28 0.4599 0.00000
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30 0.8046 0.00000
31 1.3102 0.00000
32 1.3990 0.00000
33 1.4943 0.00000
34 1.5679 0.00000
35 1.6963 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2687 2.00000
2 -23.7575 2.00000
3 -23.6654 2.00000
4 -23.1072 2.00000
5 -14.3267 2.00000
6 -13.0982 2.00000
7 -12.9939 2.00000
8 -11.2578 2.00000
9 -10.7232 2.00000
10 -9.9567 2.00000
11 -9.5621 2.00000
12 -9.2326 2.00000
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14 -8.8833 2.00000
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19 -7.4345 2.00000
20 -7.0380 2.00000
21 -6.9280 2.00000
22 -6.4430 2.00000
23 -6.1540 2.00079
24 -6.0262 2.01193
25 -5.7759 1.99731
26 0.1618 0.00000
27 0.2852 0.00000
28 0.4292 0.00000
29 0.6639 0.00000
30 0.7855 0.00000
31 1.0084 0.00000
32 1.3667 0.00000
33 1.4288 0.00000
34 1.5559 0.00000
35 1.7489 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2687 2.00000
2 -23.7575 2.00000
3 -23.6655 2.00000
4 -23.1070 2.00000
5 -14.3253 2.00000
6 -13.1024 2.00000
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8 -11.2486 2.00000
9 -10.7196 2.00000
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14 -8.8839 2.00000
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19 -7.4285 2.00000
20 -7.0432 2.00000
21 -6.9238 2.00000
22 -6.4489 2.00000
23 -6.1620 2.00065
24 -6.0367 2.00991
25 -5.7676 1.97726
26 0.0974 0.00000
27 0.3366 0.00000
28 0.5135 0.00000
29 0.5805 0.00000
30 0.9404 0.00000
31 1.2335 0.00000
32 1.2796 0.00000
33 1.4107 0.00000
34 1.6144 0.00000
35 1.6681 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2687 2.00000
2 -23.7575 2.00000
3 -23.6654 2.00000
4 -23.1071 2.00000
5 -14.3267 2.00000
6 -13.0981 2.00000
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23 -6.1566 2.00074
24 -6.0258 2.01201
25 -5.7745 1.99426
26 0.1477 0.00000
27 0.2630 0.00000
28 0.5013 0.00000
29 0.6146 0.00000
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31 0.8721 0.00000
32 1.3686 0.00000
33 1.5330 0.00000
34 1.6850 0.00000
35 1.7113 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2687 2.00000
2 -23.7575 2.00000
3 -23.6654 2.00000
4 -23.1070 2.00000
5 -14.3253 2.00000
6 -13.1025 2.00000
7 -12.9940 2.00000
8 -11.2486 2.00000
9 -10.7191 2.00000
10 -9.9684 2.00000
11 -9.5679 2.00000
12 -9.2419 2.00000
13 -9.1405 2.00000
14 -8.8833 2.00000
15 -8.4566 2.00000
16 -8.3748 2.00000
17 -8.0314 2.00000
18 -7.4816 2.00000
19 -7.4289 2.00000
20 -7.0434 2.00000
21 -6.9242 2.00000
22 -6.4482 2.00000
23 -6.1617 2.00065
24 -6.0366 2.00994
25 -5.7700 1.98326
26 0.2735 0.00000
27 0.3466 0.00000
28 0.5581 0.00000
29 0.6111 0.00000
30 0.8662 0.00000
31 0.9451 0.00000
32 1.3230 0.00000
33 1.4088 0.00000
34 1.4792 0.00000
35 1.6188 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2686 2.00000
2 -23.7576 2.00000
3 -23.6655 2.00000
4 -23.1070 2.00000
5 -14.3253 2.00000
6 -13.1024 2.00000
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17 -8.0322 2.00000
18 -7.4817 2.00000
19 -7.4286 2.00000
20 -7.0433 2.00000
21 -6.9217 2.00000
22 -6.4487 2.00000
23 -6.1636 2.00062
24 -6.0365 2.00995
25 -5.7686 1.97986
26 0.2254 0.00000
27 0.3778 0.00000
28 0.4635 0.00000
29 0.6171 0.00000
30 0.9407 0.00000
31 0.9908 0.00000
32 1.2554 0.00000
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34 1.5859 0.00000
35 1.6557 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2686 2.00000
2 -23.7574 2.00000
3 -23.6655 2.00000
4 -23.1072 2.00000
5 -14.3267 2.00000
6 -13.0981 2.00000
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8 -11.2578 2.00000
9 -10.7230 2.00000
10 -9.9567 2.00000
11 -9.5619 2.00000
12 -9.2326 2.00000
13 -9.1418 2.00000
14 -8.8832 2.00000
15 -8.4547 2.00000
16 -8.4040 2.00000
17 -8.0197 2.00000
18 -7.4905 2.00000
19 -7.4348 2.00000
20 -7.0383 2.00000
21 -6.9260 2.00000
22 -6.4430 2.00000
23 -6.1557 2.00076
24 -6.0258 2.01201
25 -5.7769 1.99958
26 0.2041 0.00000
27 0.2995 0.00000
28 0.5416 0.00000
29 0.6779 0.00000
30 0.8119 0.00000
31 0.9592 0.00000
32 1.2448 0.00000
33 1.4025 0.00000
34 1.4861 0.00000
35 1.6335 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2682 2.00000
2 -23.7572 2.00000
3 -23.6651 2.00000
4 -23.1067 2.00000
5 -14.3252 2.00000
6 -13.1022 2.00000
7 -12.9938 2.00000
8 -11.2482 2.00000
9 -10.7187 2.00000
10 -9.9681 2.00000
11 -9.5675 2.00000
12 -9.2416 2.00000
13 -9.1413 2.00000
14 -8.8827 2.00000
15 -8.4549 2.00000
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17 -8.0317 2.00000
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19 -7.4283 2.00000
20 -7.0430 2.00000
21 -6.9219 2.00000
22 -6.4477 2.00000
23 -6.1628 2.00064
24 -6.0356 2.01010
25 -5.7705 1.98458
26 0.3263 0.00000
27 0.3762 0.00000
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31 1.0386 0.00000
32 1.2371 0.00000
33 1.2889 0.00000
34 1.5281 0.00000
35 1.5780 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
13.669 -16.748 -0.046 -0.020 0.006 0.057 0.025 -0.008
-16.748 20.550 0.058 0.026 -0.008 -0.073 -0.032 0.010
-0.046 0.058 -10.243 0.014 -0.040 12.651 -0.019 0.054
-0.020 0.026 0.014 -10.240 0.062 -0.019 12.648 -0.083
0.006 -0.008 -0.040 0.062 -10.327 0.054 -0.083 12.764
0.057 -0.073 12.651 -0.019 0.054 -15.545 0.025 -0.072
0.025 -0.032 -0.019 12.648 -0.083 0.025 -15.541 0.111
-0.008 0.010 0.054 -0.083 12.764 -0.072 0.111 -15.696
total augmentation occupancy for first ion, spin component: 1
3.008 0.571 0.162 0.069 -0.021 0.065 0.028 -0.008
0.571 0.140 0.149 0.065 -0.021 0.030 0.013 -0.004
0.162 0.149 2.278 -0.032 0.082 0.288 -0.020 0.055
0.069 0.065 -0.032 2.289 -0.116 -0.020 0.288 -0.084
-0.021 -0.021 0.082 -0.116 2.447 0.055 -0.084 0.403
0.065 0.030 0.288 -0.020 0.055 0.041 -0.006 0.016
0.028 0.013 -0.020 0.288 -0.084 -0.006 0.042 -0.023
-0.008 -0.004 0.055 -0.084 0.403 0.016 -0.023 0.075
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 35.79332 1297.66669 -186.48714 -62.02973 -92.35992 -742.85563
Hartree 772.91795 1719.38511 623.96952 -51.29011 -60.70959 -487.86195
E(xc) -204.70593 -203.97266 -204.96617 -0.12694 -0.21111 -0.66477
Local -1388.50704 -3573.76470 -1026.49589 113.31248 149.10429 1208.43539
n-local 12.70356 14.40440 16.13701 1.33748 0.56840 -0.02881
augment 7.91498 6.90010 7.79507 -0.19773 0.06518 0.75092
Kinetic 753.21529 733.70484 757.58039 -3.79149 3.97611 23.88150
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1348242 1.8568317 -4.9341452 -2.7860521 0.4333662 1.6566458
in kB -5.0225442 2.9749737 -7.9053757 -4.4637495 0.6943294 2.6542404
external PRESSURE = -3.3176487 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
-----------------------------------------------------------------------------------------------
-.427E+02 0.200E+03 0.662E+02 0.452E+02 -.219E+03 -.744E+02 -.266E+01 0.186E+02 0.826E+01 0.148E-03 -.281E-03 0.140E-03
-.115E+03 -.357E+02 0.161E+03 0.114E+03 0.361E+02 -.178E+03 0.129E+01 -.703E+00 0.161E+02 0.238E-03 0.120E-03 0.328E-03
0.703E+02 0.685E+02 -.197E+03 -.654E+02 -.745E+02 0.217E+03 -.502E+01 0.623E+01 -.200E+02 -.480E-04 -.210E-03 0.777E-03
0.967E+02 -.135E+03 -.512E+00 -.106E+03 0.140E+03 -.690E+01 0.943E+01 -.562E+01 0.752E+01 0.980E-05 0.511E-03 0.341E-03
0.116E+03 0.145E+03 -.107E+02 -.119E+03 -.147E+03 0.105E+02 0.282E+01 0.170E+01 0.100E+00 -.280E-03 0.496E-03 0.849E-03
-.173E+03 0.779E+02 0.433E+02 0.176E+03 -.771E+02 -.433E+02 -.306E+01 -.875E+00 0.672E-01 0.563E-03 -.902E-03 0.235E-03
0.108E+03 -.856E+02 -.138E+03 -.110E+03 0.868E+02 0.140E+03 0.190E+01 -.120E+01 -.291E+01 -.693E-04 -.949E-03 0.562E-03
-.679E+02 -.168E+03 0.621E+02 0.750E+02 0.167E+03 -.636E+02 -.718E+01 0.374E+00 0.187E+01 -.773E-05 0.125E-02 0.132E-03
0.110E+02 0.424E+02 -.277E+02 -.111E+02 -.450E+02 0.294E+02 0.891E-01 0.262E+01 -.183E+01 -.359E-04 -.113E-04 0.299E-04
0.461E+02 0.151E+02 0.276E+02 -.485E+02 -.150E+02 -.296E+02 0.243E+01 -.146E+00 0.199E+01 -.166E-04 -.206E-04 0.521E-04
-.317E+02 0.218E+02 0.415E+02 0.331E+02 -.232E+02 -.442E+02 -.130E+01 0.105E+01 0.277E+01 0.318E-04 -.608E-04 0.157E-05
-.470E+02 0.632E+01 -.293E+02 0.492E+02 -.620E+01 0.318E+02 -.201E+01 -.242E+00 -.244E+01 0.351E-04 -.244E-04 0.285E-04
0.513E+02 -.146E+02 -.114E+02 -.542E+02 0.151E+02 0.112E+02 0.309E+01 -.527E+00 0.138E+00 -.171E-04 -.163E-04 0.748E-04
-.621E+01 -.231E+02 -.490E+02 0.743E+01 0.243E+02 0.516E+02 -.122E+01 -.116E+01 -.268E+01 -.288E-04 -.124E-04 0.403E-04
0.368E+01 -.390E+02 0.262E+02 -.216E+01 0.421E+02 -.293E+02 -.200E+01 -.274E+01 0.322E+01 0.657E-05 0.376E-04 0.405E-04
-.807E+01 -.288E+02 0.458E+02 0.773E+01 0.300E+02 -.482E+02 -.312E+00 -.106E+01 0.284E+01 -.210E-04 0.114E-03 -.559E-05
-.390E+02 -.336E+02 -.188E+02 0.410E+02 0.351E+02 0.205E+02 -.209E+01 -.154E+01 -.176E+01 -.427E-04 0.509E-04 0.428E-05
0.309E+02 -.317E+02 -.168E+01 -.332E+02 0.302E+02 0.438E+01 0.253E+01 0.249E+01 -.330E+01 0.246E-04 0.147E-03 -.167E-04
-----------------------------------------------------------------------------------------------
0.328E+01 -.172E+02 -.994E+01 0.568E-13 -.604E-13 -.622E-14 -.327E+01 0.172E+02 0.994E+01 0.490E-03 0.239E-03 0.361E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69917 2.23421 4.89715 -0.139409 -0.089876 0.039930
5.44769 4.70371 4.08594 0.406400 -0.266394 -0.233410
3.25590 3.53254 6.79655 -0.051051 0.156046 0.099456
3.64594 5.85200 5.45801 0.133850 -0.260239 0.106452
3.31037 2.24083 5.78237 -0.015930 -0.128724 -0.095370
5.94424 3.20453 4.44502 0.161627 -0.153045 0.018602
2.95043 5.15282 6.78635 0.240336 0.048046 -0.288768
4.98377 6.21083 4.47724 -0.092530 -0.387958 0.368721
3.27058 1.01703 6.62747 0.035961 0.014772 -0.062761
2.15594 2.31060 4.84146 0.005583 -0.041424 -0.002557
6.54647 2.69566 3.19219 0.059672 -0.275660 0.036352
6.89170 3.30627 5.58073 0.195224 -0.120179 0.079061
1.47826 5.40392 6.71400 0.130789 -0.037421 -0.050433
3.52853 5.70737 8.04474 0.002859 0.000396 -0.105652
3.67144 7.92114 4.31848 -0.480672 0.447220 0.191717
5.05434 6.79125 3.08185 -0.645376 0.114953 0.483428
5.96971 6.94511 5.32720 -0.129636 -0.024683 0.010873
3.29637 7.49535 4.85383 0.182302 1.004168 -0.595641
-----------------------------------------------------------------------------------
total drift: 0.009707 0.011164 -0.001961
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3364972037 eV
energy without entropy= -90.3517615027 energy(sigma->0) = -90.34158530
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.971 0.005 4.214
2 1.236 2.998 0.005 4.239
3 1.238 2.969 0.005 4.212
4 1.235 2.966 0.004 4.205
5 0.673 0.956 0.304 1.933
6 0.674 0.972 0.320 1.966
7 0.670 0.945 0.299 1.914
8 0.667 0.924 0.296 1.887
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.154
13 0.151 0.001 0.000 0.152
14 0.152 0.001 0.000 0.152
15 0.158 0.001 0.000 0.160
16 0.149 0.001 0.000 0.149
17 0.151 0.001 0.000 0.152
18 0.148 0.002 0.000 0.150
--------------------------------------------------
tot 9.15 15.71 1.24 26.10
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): 159.708
User time (sec): 158.820
System time (sec): 0.888
Elapsed time (sec): 159.863
Maximum memory used (kb): 889224.
Average memory used (kb): N/A
Minor page faults: 163356
Major page faults: 0
Voluntary context switches: 2408