./iterations/neb0_image01_iter125_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 02:18:38
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 0.245 0.474- 5 1.64 6 1.64
2 0.554 0.476 0.363- 6 1.64 8 1.65
3 0.330 0.379 0.662- 5 1.64 7 1.64
4 0.268 0.644 0.623- 18 0.97 7 1.65
5 0.328 0.250 0.561- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.599 0.333 0.430- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.262 0.514 0.726- 13 1.48 14 1.49 3 1.64 4 1.65
8 0.532 0.639 0.371- 16 1.49 15 1.49 17 1.50 2 1.65
9 0.321 0.126 0.643- 5 1.49
10 0.213 0.260 0.467- 5 1.49
11 0.670 0.254 0.326- 6 1.48
12 0.683 0.359 0.549- 6 1.49
13 0.117 0.491 0.748- 7 1.48
14 0.336 0.543 0.852- 7 1.49
15 0.391 0.673 0.338- 8 1.49
16 0.624 0.705 0.274- 8 1.49
17 0.563 0.689 0.509- 8 1.50
18 0.351 0.694 0.615- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.467140200 0.244914340 0.474147300
0.553753760 0.475727180 0.363456530
0.330156450 0.379344450 0.661786460
0.267889410 0.643896960 0.623307490
0.328103630 0.249912530 0.561159780
0.598682660 0.332713770 0.429569820
0.261898080 0.514452040 0.726089280
0.532304480 0.638736040 0.370645440
0.320941780 0.125968430 0.642938330
0.212912360 0.259686850 0.467273220
0.670190500 0.254033250 0.326061170
0.683384110 0.358655410 0.549479320
0.117060750 0.491409460 0.748216270
0.336294880 0.542835140 0.851805100
0.391136850 0.673002300 0.337915500
0.623945910 0.704810980 0.273732110
0.563430120 0.688848220 0.508610370
0.350860160 0.693570620 0.614864490
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)
0.46714020 0.24491434 0.47414730
0.55375376 0.47572718 0.36345653
0.33015645 0.37934445 0.66178646
0.26788941 0.64389696 0.62330749
0.32810363 0.24991253 0.56115978
0.59868266 0.33271377 0.42956982
0.26189808 0.51445204 0.72608928
0.53230448 0.63873604 0.37064544
0.32094178 0.12596843 0.64293833
0.21291236 0.25968685 0.46727322
0.67019050 0.25403325 0.32606117
0.68338411 0.35865541 0.54947932
0.11706075 0.49140946 0.74821627
0.33629488 0.54283514 0.85180510
0.39113685 0.67300230 0.33791550
0.62394591 0.70481098 0.27373211
0.56343012 0.68884822 0.50861037
0.35086016 0.69357062 0.61486449
position of ions in cartesian coordinates (Angst):
4.67140200 2.44914340 4.74147300
5.53753760 4.75727180 3.63456530
3.30156450 3.79344450 6.61786460
2.67889410 6.43896960 6.23307490
3.28103630 2.49912530 5.61159780
5.98682660 3.32713770 4.29569820
2.61898080 5.14452040 7.26089280
5.32304480 6.38736040 3.70645440
3.20941780 1.25968430 6.42938330
2.12912360 2.59686850 4.67273220
6.70190500 2.54033250 3.26061170
6.83384110 3.58655410 5.49479320
1.17060750 4.91409460 7.48216270
3.36294880 5.42835140 8.51805100
3.91136850 6.73002300 3.37915500
6.23945910 7.04810980 2.73732110
5.63430120 6.88848220 5.08610370
3.50860160 6.93570620 6.14864490
--------------------------------------------------------------------------------------------------------
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 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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 1338
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3663816E+03 (-0.1429904E+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 = 863.86796522
-Hartree energ DENC = -2658.18575662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87526579
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00455676
eigenvalues EBANDS = -271.89615162
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.38158400 eV
energy without entropy = 366.38614076 energy(sigma->0) = 366.38310292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3630256E+03 (-0.3498050E+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 = 863.86796522
-Hartree energ DENC = -2658.18575662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87526579
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00294054
eigenvalues EBANDS = -634.92920697
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.35602596 eV
energy without entropy = 3.35308541 energy(sigma->0) = 3.35504577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9906533E+02 (-0.9872146E+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 = 863.86796522
-Hartree energ DENC = -2658.18575662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87526579
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02059059
eigenvalues EBANDS = -734.01218952
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.70930655 eV
energy without entropy = -95.72989714 energy(sigma->0) = -95.71617008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4508894E+01 (-0.4499118E+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 = 863.86796522
-Hartree energ DENC = -2658.18575662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87526579
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02692656
eigenvalues EBANDS = -738.52741926
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21820031 eV
energy without entropy = -100.24512688 energy(sigma->0) = -100.22717583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9004529E-01 (-0.8999663E-01)
number of electron 49.9999959 magnetization
augmentation part 2.6727403 magnetization
Broyden mixing:
rms(total) = 0.22236E+01 rms(broyden)= 0.22226E+01
rms(prec ) = 0.27335E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.86796522
-Hartree energ DENC = -2658.18575662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87526579
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02647933
eigenvalues EBANDS = -738.61701731
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30824560 eV
energy without entropy = -100.33472493 energy(sigma->0) = -100.31707204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8623252E+01 (-0.3111316E+01)
number of electron 49.9999964 magnetization
augmentation part 2.1090481 magnetization
Broyden mixing:
rms(total) = 0.11676E+01 rms(broyden)= 0.11672E+01
rms(prec ) = 0.13004E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1681
1.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.86796522
-Hartree energ DENC = -2761.14147350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.64165027
PAW double counting = 3107.28141958 -3045.69684123
entropy T*S EENTRO = 0.01872375
eigenvalues EBANDS = -632.29158847
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68499318 eV
energy without entropy = -91.70371693 energy(sigma->0) = -91.69123443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8100249E+00 (-0.1823693E+00)
number of electron 49.9999966 magnetization
augmentation part 2.0229564 magnetization
Broyden mixing:
rms(total) = 0.48405E+00 rms(broyden)= 0.48398E+00
rms(prec ) = 0.58977E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2645
1.1380 1.3911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.86796522
-Hartree energ DENC = -2787.21576537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.72665318
PAW double counting = 4731.62763812 -4670.15347634
entropy T*S EENTRO = 0.01711949
eigenvalues EBANDS = -607.38025379
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87496830 eV
energy without entropy = -90.89208780 energy(sigma->0) = -90.88067480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3794060E+00 (-0.5577405E-01)
number of electron 49.9999965 magnetization
augmentation part 2.0459587 magnetization
Broyden mixing:
rms(total) = 0.16712E+00 rms(broyden)= 0.16711E+00
rms(prec ) = 0.22698E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4696
2.2067 1.1010 1.1010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.86796522
-Hartree energ DENC = -2802.22159619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.97130508
PAW double counting = 5452.16914210 -5390.69815940
entropy T*S EENTRO = 0.01647214
eigenvalues EBANDS = -593.23584247
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49556233 eV
energy without entropy = -90.51203447 energy(sigma->0) = -90.50105304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8357111E-01 (-0.1356473E-01)
number of electron 49.9999965 magnetization
augmentation part 2.0491651 magnetization
Broyden mixing:
rms(total) = 0.42615E-01 rms(broyden)= 0.42592E-01
rms(prec ) = 0.84288E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5204
2.3716 1.1082 1.1082 1.4934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.86796522
-Hartree energ DENC = -2818.16406159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99984844
PAW double counting = 5761.10337697 -5699.68858114
entropy T*S EENTRO = 0.01614096
eigenvalues EBANDS = -578.18183128
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41199122 eV
energy without entropy = -90.42813218 energy(sigma->0) = -90.41737154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.5102009E-02 (-0.4516997E-02)
number of electron 49.9999965 magnetization
augmentation part 2.0382643 magnetization
Broyden mixing:
rms(total) = 0.31446E-01 rms(broyden)= 0.31433E-01
rms(prec ) = 0.53404E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5466
2.2898 2.2898 0.9137 1.1197 1.1197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.86796522
-Hartree energ DENC = -2826.82150541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36426946
PAW double counting = 5796.59813033 -5735.19746832
entropy T*S EENTRO = 0.01588817
eigenvalues EBANDS = -569.86931985
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40688921 eV
energy without entropy = -90.42277738 energy(sigma->0) = -90.41218527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3920436E-02 (-0.6563114E-03)
number of electron 49.9999965 magnetization
augmentation part 2.0405169 magnetization
Broyden mixing:
rms(total) = 0.13736E-01 rms(broyden)= 0.13734E-01
rms(prec ) = 0.31913E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5515
2.6800 1.9475 1.0294 1.1794 1.2364 1.2364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.86796522
-Hartree energ DENC = -2827.84265519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31675104
PAW double counting = 5744.61223913 -5683.17888295
entropy T*S EENTRO = 0.01573240
eigenvalues EBANDS = -568.83711050
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41080965 eV
energy without entropy = -90.42654205 energy(sigma->0) = -90.41605378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.3578495E-02 (-0.6861701E-03)
number of electron 49.9999965 magnetization
augmentation part 2.0449636 magnetization
Broyden mixing:
rms(total) = 0.12790E-01 rms(broyden)= 0.12780E-01
rms(prec ) = 0.22756E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5184
2.6705 2.5540 0.9504 1.1252 1.1252 1.1017 1.1017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.86796522
-Hartree energ DENC = -2830.22263036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38613896
PAW double counting = 5742.35233000 -5680.90589774
entropy T*S EENTRO = 0.01555157
eigenvalues EBANDS = -566.54299700
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41438814 eV
energy without entropy = -90.42993972 energy(sigma->0) = -90.41957200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.2631260E-02 (-0.1468946E-03)
number of electron 49.9999965 magnetization
augmentation part 2.0436751 magnetization
Broyden mixing:
rms(total) = 0.73959E-02 rms(broyden)= 0.73948E-02
rms(prec ) = 0.14400E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6563
3.3579 2.5189 2.0723 0.9320 1.0917 1.0917 1.0930 1.0930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.86796522
-Hartree energ DENC = -2831.10223439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37481621
PAW double counting = 5724.37138939 -5662.92304734
entropy T*S EENTRO = 0.01556530
eigenvalues EBANDS = -565.65662499
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41701940 eV
energy without entropy = -90.43258470 energy(sigma->0) = -90.42220784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.2971732E-02 (-0.1347496E-03)
number of electron 49.9999965 magnetization
augmentation part 2.0423112 magnetization
Broyden mixing:
rms(total) = 0.57798E-02 rms(broyden)= 0.57764E-02
rms(prec ) = 0.91339E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7195
4.4041 2.4853 2.3587 1.1425 1.1425 1.0645 0.8990 0.9893 0.9893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.86796522
-Hartree energ DENC = -2832.52248541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40911187
PAW double counting = 5734.07408102 -5672.62648359
entropy T*S EENTRO = 0.01550562
eigenvalues EBANDS = -564.27283707
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41999113 eV
energy without entropy = -90.43549676 energy(sigma->0) = -90.42515968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1999910E-02 (-0.3662122E-04)
number of electron 49.9999965 magnetization
augmentation part 2.0412584 magnetization
Broyden mixing:
rms(total) = 0.45290E-02 rms(broyden)= 0.45278E-02
rms(prec ) = 0.66512E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7765
5.1525 2.6589 2.3630 1.4369 1.0779 1.0779 1.0732 1.0732 0.9258 0.9258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.86796522
-Hartree energ DENC = -2833.03323292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42255208
PAW double counting = 5738.55681097 -5677.11212555
entropy T*S EENTRO = 0.01545068
eigenvalues EBANDS = -563.77456271
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42199105 eV
energy without entropy = -90.43744173 energy(sigma->0) = -90.42714127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1383242E-02 (-0.7795818E-04)
number of electron 49.9999965 magnetization
augmentation part 2.0431803 magnetization
Broyden mixing:
rms(total) = 0.35585E-02 rms(broyden)= 0.35541E-02
rms(prec ) = 0.49297E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8842
5.9690 3.0580 2.6111 1.8134 1.0250 1.0250 1.1467 1.1467 1.1149 0.9517
0.8646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.86796522
-Hartree energ DENC = -2832.97134329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40852490
PAW double counting = 5733.14174123 -5671.69256648
entropy T*S EENTRO = 0.01542655
eigenvalues EBANDS = -563.82827361
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42337429 eV
energy without entropy = -90.43880083 energy(sigma->0) = -90.42851647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 797
total energy-change (2. order) :-0.7683431E-03 (-0.1607734E-04)
number of electron 49.9999965 magnetization
augmentation part 2.0431593 magnetization
Broyden mixing:
rms(total) = 0.22138E-02 rms(broyden)= 0.22134E-02
rms(prec ) = 0.28028E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8651
6.4984 3.0929 2.4769 2.1203 1.0186 1.0186 1.1385 1.1385 1.0065 1.0065
0.9935 0.8719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.86796522
-Hartree energ DENC = -2833.03124566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40784168
PAW double counting = 5735.10557366 -5673.65664039
entropy T*S EENTRO = 0.01544604
eigenvalues EBANDS = -563.76823437
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42414263 eV
energy without entropy = -90.43958867 energy(sigma->0) = -90.42929131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1841653E-03 (-0.5251744E-05)
number of electron 49.9999965 magnetization
augmentation part 2.0430494 magnetization
Broyden mixing:
rms(total) = 0.12346E-02 rms(broyden)= 0.12341E-02
rms(prec ) = 0.16320E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9353
6.7461 3.3514 2.5509 2.5509 1.6948 1.0341 1.0341 1.1589 1.1589 1.0562
1.0562 0.8833 0.8833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.86796522
-Hartree energ DENC = -2832.98598758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40498269
PAW double counting = 5734.77226385 -5673.32299421
entropy T*S EENTRO = 0.01544091
eigenvalues EBANDS = -563.81114886
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42432680 eV
energy without entropy = -90.43976771 energy(sigma->0) = -90.42947377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 630
total energy-change (2. order) :-0.2168500E-03 (-0.5943911E-05)
number of electron 49.9999965 magnetization
augmentation part 2.0425144 magnetization
Broyden mixing:
rms(total) = 0.68626E-03 rms(broyden)= 0.68523E-03
rms(prec ) = 0.88605E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9285
7.2603 4.0488 2.6451 2.3035 1.7023 1.0155 1.0155 1.1056 1.1056 1.0769
1.0769 0.9579 0.8676 0.8179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.86796522
-Hartree energ DENC = -2833.01263306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40701929
PAW double counting = 5737.05793395 -5675.60934475
entropy T*S EENTRO = 0.01543486
eigenvalues EBANDS = -563.78607035
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42454365 eV
energy without entropy = -90.43997851 energy(sigma->0) = -90.42968860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1488770E-04 (-0.4417388E-06)
number of electron 49.9999965 magnetization
augmentation part 2.0425088 magnetization
Broyden mixing:
rms(total) = 0.67699E-03 rms(broyden)= 0.67691E-03
rms(prec ) = 0.83909E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9202
7.3990 4.0691 2.6374 2.0906 2.0906 1.0753 1.0753 1.1599 1.1599 1.1734
1.1734 0.9739 0.9335 0.9335 0.8579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.86796522
-Hartree energ DENC = -2833.01102100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40693555
PAW double counting = 5736.95084352 -5675.50228507
entropy T*S EENTRO = 0.01543772
eigenvalues EBANDS = -563.78758567
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42455853 eV
energy without entropy = -90.43999626 energy(sigma->0) = -90.42970444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.3670536E-04 (-0.6715180E-06)
number of electron 49.9999965 magnetization
augmentation part 2.0425773 magnetization
Broyden mixing:
rms(total) = 0.45217E-03 rms(broyden)= 0.45202E-03
rms(prec ) = 0.57781E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9661
7.6808 4.6216 2.7332 2.7332 2.1378 1.4467 1.0314 1.0314 1.1167 1.1167
1.1225 1.1225 0.9180 0.9180 0.8920 0.8357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.86796522
-Hartree energ DENC = -2833.00628231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40697727
PAW double counting = 5736.06837469 -5674.61991396
entropy T*S EENTRO = 0.01544127
eigenvalues EBANDS = -563.79230862
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42459524 eV
energy without entropy = -90.44003651 energy(sigma->0) = -90.42974233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1590052E-04 (-0.4039702E-06)
number of electron 49.9999965 magnetization
augmentation part 2.0426311 magnetization
Broyden mixing:
rms(total) = 0.24448E-03 rms(broyden)= 0.24437E-03
rms(prec ) = 0.30632E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9146
7.7536 4.6699 2.7416 2.7416 2.1010 1.7081 1.0345 1.0345 1.0686 1.0686
1.1050 1.1050 0.9542 0.9542 0.8889 0.8889 0.7307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.86796522
-Hartree energ DENC = -2832.99483404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40638436
PAW double counting = 5735.55486369 -5674.10630995
entropy T*S EENTRO = 0.01543788
eigenvalues EBANDS = -563.80326949
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42461114 eV
energy without entropy = -90.44004902 energy(sigma->0) = -90.42975710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1984512E-05 (-0.2597093E-06)
number of electron 49.9999965 magnetization
augmentation part 2.0426311 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.86796522
-Hartree energ DENC = -2832.99071561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40609401
PAW double counting = 5735.54491787 -5674.09627100
entropy T*S EENTRO = 0.01543531
eigenvalues EBANDS = -563.80719012
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42461312 eV
energy without entropy = -90.44004843 energy(sigma->0) = -90.42975823
--------------------------------------------------------------------------------------------------------
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 -79.6619 2 -79.7322 3 -79.6799 4 -79.6211 5 -93.1051
6 -93.1088 7 -92.9802 8 -92.8632 9 -39.6465 10 -39.6333
11 -39.6561 12 -39.6313 13 -39.6264 14 -39.6193 15 -39.7684
16 -39.7871 17 -39.8983 18 -43.9237
E-fermi : -5.7891 XC(G=0): -2.6528 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2117 2.00000
2 -24.0129 2.00000
3 -23.6845 2.00000
4 -23.3456 2.00000
5 -14.0950 2.00000
6 -13.4522 2.00000
7 -12.6197 2.00000
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9 -10.5818 2.00000
10 -9.7675 2.00000
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12 -9.3065 2.00000
13 -9.0130 2.00000
14 -8.6161 2.00000
15 -8.4616 2.00000
16 -8.2152 2.00000
17 -7.9092 2.00000
18 -7.7225 2.00000
19 -7.1175 2.00000
20 -6.9354 2.00000
21 -6.7062 2.00000
22 -6.5633 2.00000
23 -6.3448 2.00061
24 -6.2093 2.01139
25 -5.9530 1.98971
26 0.0001 0.00000
27 0.0247 0.00000
28 0.5522 0.00000
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31 1.1299 0.00000
32 1.3764 0.00000
33 1.5076 0.00000
34 1.6330 0.00000
35 1.6799 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2123 2.00000
2 -24.0135 2.00000
3 -23.6849 2.00000
4 -23.3461 2.00000
5 -14.0952 2.00000
6 -13.4525 2.00000
7 -12.6202 2.00000
8 -11.5955 2.00000
9 -10.5814 2.00000
10 -9.7673 2.00000
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19 -7.1200 2.00000
20 -6.9370 2.00000
21 -6.7069 2.00000
22 -6.5642 2.00000
23 -6.3472 2.00057
24 -6.2047 2.01233
25 -5.9572 1.99946
26 0.0184 0.00000
27 0.1434 0.00000
28 0.5700 0.00000
29 0.6689 0.00000
30 0.7708 0.00000
31 0.9371 0.00000
32 1.2765 0.00000
33 1.4376 0.00000
34 1.6447 0.00000
35 1.6950 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2123 2.00000
2 -24.0134 2.00000
3 -23.6849 2.00000
4 -23.3461 2.00000
5 -14.0948 2.00000
6 -13.4522 2.00000
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8 -11.5959 2.00000
9 -10.5794 2.00000
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13 -9.0127 2.00000
14 -8.6152 2.00000
15 -8.4656 2.00000
16 -8.2172 2.00000
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19 -7.1165 2.00000
20 -6.9370 2.00000
21 -6.7076 2.00000
22 -6.5649 2.00000
23 -6.3419 2.00066
24 -6.2100 2.01124
25 -5.9475 1.97596
26 0.0194 0.00000
27 0.0350 0.00000
28 0.5064 0.00000
29 0.6653 0.00000
30 0.9435 0.00000
31 0.9815 0.00000
32 1.1159 0.00000
33 1.4668 0.00000
34 1.5635 0.00000
35 1.7174 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2123 2.00000
2 -24.0134 2.00000
3 -23.6849 2.00000
4 -23.3461 2.00000
5 -14.0953 2.00000
6 -13.4522 2.00000
7 -12.6202 2.00000
8 -11.5959 2.00000
9 -10.5816 2.00000
10 -9.7681 2.00000
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21 -6.7068 2.00000
22 -6.5638 2.00000
23 -6.3471 2.00058
24 -6.2105 2.01116
25 -5.9541 1.99221
26 0.0175 0.00000
27 0.1551 0.00000
28 0.4758 0.00000
29 0.6925 0.00000
30 0.7708 0.00000
31 1.0107 0.00000
32 1.2209 0.00000
33 1.4174 0.00000
34 1.5844 0.00000
35 1.7040 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2123 2.00000
2 -24.0134 2.00000
3 -23.6850 2.00000
4 -23.3460 2.00000
5 -14.0948 2.00000
6 -13.4522 2.00000
7 -12.6216 2.00000
8 -11.5956 2.00000
9 -10.5787 2.00000
10 -9.7672 2.00000
11 -9.4554 2.00000
12 -9.3087 2.00000
13 -9.0121 2.00000
14 -8.6151 2.00000
15 -8.4652 2.00000
16 -8.2163 2.00000
17 -7.9132 2.00000
18 -7.7223 2.00000
19 -7.1184 2.00000
20 -6.9377 2.00000
21 -6.7074 2.00000
22 -6.5652 2.00000
23 -6.3436 2.00063
24 -6.2045 2.01237
25 -5.9511 1.98505
26 0.0297 0.00000
27 0.1215 0.00000
28 0.5904 0.00000
29 0.7166 0.00000
30 0.8437 0.00000
31 1.0224 0.00000
32 1.2011 0.00000
33 1.2918 0.00000
34 1.5254 0.00000
35 1.5568 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2122 2.00000
2 -24.0133 2.00000
3 -23.6849 2.00000
4 -23.3462 2.00000
5 -14.0949 2.00000
6 -13.4519 2.00000
7 -12.6217 2.00000
8 -11.5960 2.00000
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14 -8.6140 2.00000
15 -8.4658 2.00000
16 -8.2178 2.00000
17 -7.9131 2.00000
18 -7.7226 2.00000
19 -7.1172 2.00000
20 -6.9349 2.00000
21 -6.7074 2.00000
22 -6.5647 2.00000
23 -6.3434 2.00063
24 -6.2103 2.01118
25 -5.9473 1.97545
26 0.0666 0.00000
27 0.1030 0.00000
28 0.5085 0.00000
29 0.7013 0.00000
30 0.8229 0.00000
31 1.0270 0.00000
32 1.1409 0.00000
33 1.3298 0.00000
34 1.4846 0.00000
35 1.7435 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2121 2.00000
2 -24.0134 2.00000
3 -23.6848 2.00000
4 -23.3462 2.00000
5 -14.0953 2.00000
6 -13.4522 2.00000
7 -12.6204 2.00000
8 -11.5957 2.00000
9 -10.5808 2.00000
10 -9.7675 2.00000
11 -9.4564 2.00000
12 -9.3076 2.00000
13 -9.0116 2.00000
14 -8.6152 2.00000
15 -8.4616 2.00000
16 -8.2157 2.00000
17 -7.9108 2.00000
18 -7.7231 2.00000
19 -7.1209 2.00000
20 -6.9349 2.00000
21 -6.7064 2.00000
22 -6.5642 2.00000
23 -6.3488 2.00055
24 -6.2050 2.01228
25 -5.9573 1.99956
26 0.0292 0.00000
27 0.2427 0.00000
28 0.6114 0.00000
29 0.6764 0.00000
30 0.8253 0.00000
31 0.9772 0.00000
32 1.1979 0.00000
33 1.2828 0.00000
34 1.4300 0.00000
35 1.5684 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2118 2.00000
2 -24.0130 2.00000
3 -23.6845 2.00000
4 -23.3457 2.00000
5 -14.0947 2.00000
6 -13.4518 2.00000
7 -12.6215 2.00000
8 -11.5954 2.00000
9 -10.5780 2.00000
10 -9.7672 2.00000
11 -9.4560 2.00000
12 -9.3088 2.00000
13 -9.0104 2.00000
14 -8.6133 2.00000
15 -8.4648 2.00000
16 -8.2166 2.00000
17 -7.9133 2.00000
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19 -7.1187 2.00000
20 -6.9351 2.00000
21 -6.7066 2.00000
22 -6.5649 2.00000
23 -6.3445 2.00062
24 -6.2043 2.01242
25 -5.9504 1.98339
26 0.0723 0.00000
27 0.1804 0.00000
28 0.5858 0.00000
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31 1.1013 0.00000
32 1.1593 0.00000
33 1.3018 0.00000
34 1.4809 0.00000
35 1.5541 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
13.675 -16.755 -0.044 -0.021 0.004 0.055 0.026 -0.005
-16.755 20.559 0.056 0.026 -0.005 -0.071 -0.033 0.007
-0.044 0.056 -10.243 0.012 -0.037 12.652 -0.016 0.049
-0.021 0.026 0.012 -10.246 0.061 -0.016 12.656 -0.082
0.004 -0.005 -0.037 0.061 -10.341 0.049 -0.082 12.782
0.055 -0.071 12.652 -0.016 0.049 -15.547 0.021 -0.066
0.026 -0.033 -0.016 12.656 -0.082 0.021 -15.552 0.110
-0.005 0.007 0.049 -0.082 12.782 -0.066 0.110 -15.722
total augmentation occupancy for first ion, spin component: 1
3.012 0.574 0.154 0.071 -0.014 0.062 0.029 -0.006
0.574 0.140 0.143 0.067 -0.013 0.028 0.013 -0.002
0.154 0.143 2.269 -0.023 0.073 0.280 -0.016 0.050
0.071 0.067 -0.023 2.290 -0.123 -0.016 0.287 -0.084
-0.014 -0.013 0.073 -0.123 2.463 0.050 -0.085 0.414
0.062 0.028 0.280 -0.016 0.050 0.039 -0.005 0.014
0.029 0.013 -0.016 0.287 -0.085 -0.005 0.042 -0.024
-0.006 -0.002 0.050 -0.084 0.414 0.014 -0.024 0.077
------------------------ 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 6.04684 958.77660 -100.95750 -59.67378 -38.75319 -588.50288
Hartree 735.53996 1386.54836 710.92015 -58.97697 -18.83695 -424.96967
E(xc) -204.16271 -203.52396 -204.47408 0.06619 -0.03085 -0.31911
Local -1317.00082 -2899.30584 -1206.40661 126.23271 54.86804 1000.53723
n-local 17.13959 16.40789 16.00075 0.39279 -0.59852 -0.22080
augment 6.94538 6.54068 8.27747 -0.58430 0.23165 0.50073
Kinetic 745.11898 723.99728 766.21382 -7.35782 3.12168 12.75776
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8397323 -3.0259335 -2.8929366 0.0988199 0.0018615 -0.2167316
in kB -4.5497548 -4.8480821 -4.6349974 0.1583270 0.0029824 -0.3472425
external PRESSURE = -4.6776114 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
-----------------------------------------------------------------------------------------------
-.312E+02 0.181E+03 0.602E+02 0.329E+02 -.199E+03 -.687E+02 -.166E+01 0.180E+02 0.842E+01 -.191E-03 -.221E-03 0.353E-03
-.583E+02 -.419E+02 0.136E+03 0.538E+02 0.375E+02 -.151E+03 0.448E+01 0.443E+01 0.149E+02 0.328E-03 0.244E-03 -.805E-04
0.134E+02 0.484E+02 -.125E+03 0.187E+00 -.492E+02 0.133E+03 -.136E+02 0.799E+00 -.771E+01 -.505E-03 -.331E-03 0.673E-04
0.110E+03 -.158E+03 0.224E+02 -.143E+03 0.163E+03 -.389E+02 0.338E+02 -.499E+01 0.166E+02 -.764E-03 0.635E-03 0.245E-03
0.115E+03 0.133E+03 -.853E+00 -.118E+03 -.135E+03 0.591E+00 0.272E+01 0.215E+01 0.264E+00 -.594E-03 -.531E-03 0.213E-03
-.161E+03 0.644E+02 0.177E+02 0.165E+03 -.654E+02 -.170E+02 -.357E+01 0.977E+00 -.629E+00 0.743E-03 -.665E-03 0.325E-03
0.792E+02 -.259E+02 -.146E+03 -.808E+02 0.273E+02 0.149E+03 0.162E+01 -.127E+01 -.292E+01 -.370E-03 0.877E-03 -.354E-04
-.196E+02 -.144E+03 0.429E+02 0.190E+02 0.147E+03 -.430E+02 0.567E+00 -.344E+01 0.132E+00 -.156E-03 0.118E-02 0.170E-04
0.113E+02 0.430E+02 -.249E+02 -.114E+02 -.456E+02 0.267E+02 0.154E+00 0.265E+01 -.176E+01 -.692E-04 -.702E-04 0.252E-04
0.442E+02 0.127E+02 0.283E+02 -.466E+02 -.125E+02 -.303E+02 0.244E+01 -.202E+00 0.200E+01 -.336E-04 -.544E-04 0.839E-04
-.333E+02 0.279E+02 0.324E+02 0.348E+02 -.296E+02 -.347E+02 -.154E+01 0.171E+01 0.225E+01 0.612E-04 -.805E-04 -.223E-04
-.418E+02 0.959E+00 -.315E+02 0.436E+02 -.414E+00 0.341E+02 -.179E+01 -.535E+00 -.253E+01 0.760E-04 -.281E-04 0.603E-04
0.480E+02 0.299E+01 -.204E+02 -.512E+02 -.348E+01 0.209E+02 0.314E+01 0.476E+00 -.478E+00 -.553E-05 0.412E-04 0.153E-04
-.122E+02 -.118E+02 -.465E+02 0.138E+02 0.123E+02 0.492E+02 -.157E+01 -.593E+00 -.268E+01 -.326E-04 0.627E-04 0.363E-04
0.298E+02 -.234E+02 0.229E+02 -.328E+02 0.240E+02 -.236E+02 0.300E+01 -.720E+00 0.687E+00 0.360E-04 0.871E-04 0.109E-04
-.251E+02 -.268E+02 0.280E+02 0.270E+02 0.282E+02 -.301E+02 -.193E+01 -.139E+01 0.205E+01 -.358E-04 0.761E-04 -.641E-05
-.206E+02 -.288E+02 -.246E+02 0.213E+02 0.298E+02 0.273E+02 -.696E+00 -.101E+01 -.273E+01 -.372E-04 0.852E-04 0.965E-06
-.662E+02 -.663E+02 0.241E+01 0.732E+02 0.707E+02 -.328E+01 -.696E+01 -.441E+01 0.883E+00 -.468E-03 -.157E-03 0.796E-04
-----------------------------------------------------------------------------------------------
-.186E+02 -.126E+02 -.267E+02 0.142E-13 0.128E-12 -.111E-12 0.186E+02 0.126E+02 0.267E+02 -.202E-02 0.115E-02 0.139E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67140 2.44914 4.74147 0.035898 0.011636 -0.025073
5.53754 4.75727 3.63457 -0.021490 0.068492 -0.044232
3.30156 3.79344 6.61786 0.009110 0.025973 0.033797
2.67889 6.43897 6.23307 -0.017644 -0.033099 0.040767
3.28104 2.49913 5.61160 -0.037365 -0.023742 0.002529
5.98683 3.32714 4.29570 -0.022583 -0.030861 0.023022
2.61898 5.14452 7.26089 -0.012488 0.057640 -0.036383
5.32304 6.38736 3.70645 0.032958 -0.024662 -0.004909
3.20942 1.25968 6.42938 0.009162 -0.014598 0.000568
2.12912 2.59687 4.67273 -0.008349 0.007519 -0.004714
6.70190 2.54033 3.26061 0.008106 -0.000261 -0.002753
6.83384 3.58655 5.49479 0.007769 0.009183 -0.004275
1.17061 4.91409 7.48216 -0.037120 -0.020764 0.015251
3.36295 5.42835 8.51805 0.009533 0.002057 0.016324
3.91137 6.73002 3.37916 -0.002134 -0.028727 -0.016068
6.23946 7.04811 2.73732 0.032012 0.012108 -0.007395
5.63430 6.88848 5.08610 -0.019801 0.000310 0.006783
3.50860 6.93571 6.14864 0.034425 -0.018203 0.006759
-----------------------------------------------------------------------------------
total drift: 0.012337 0.015824 -0.002877
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4246131239 eV
energy without entropy= -90.4400484312 energy(sigma->0) = -90.42975823
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.974 0.005 4.216
2 1.232 2.979 0.005 4.216
3 1.235 2.979 0.004 4.218
4 1.245 2.945 0.010 4.200
5 0.671 0.959 0.309 1.939
6 0.671 0.958 0.309 1.937
7 0.674 0.962 0.301 1.937
8 0.686 0.978 0.205 1.869
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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): 161.049
User time (sec): 160.193
System time (sec): 0.856
Elapsed time (sec): 161.212
Maximum memory used (kb): 891924.
Average memory used (kb): N/A
Minor page faults: 146391
Major page faults: 0
Voluntary context switches: 3143