./iterations/neb1_max2_image01_iter77_OUTCAR.out output for 41: 3.3A-->1.3A (Job 121) O-H...N hydrogen bond by TSA-OH, TSA-NH2 (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 2024.09.26 23:08:29
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 = 0.75 1.11 0.73 0.32
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
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 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 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 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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
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 = 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 = 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 N 08Apr2002 :
energy of atom 1 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (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 O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 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 0.011 0.009 0.648-
2 0.026 0.611 0.740-
3 0.739 0.091 0.436-
4 0.855 0.460 0.946-
5 0.203 0.094 0.491-
6 0.385 0.164 0.853-
7 0.380 0.880 0.784-
8 0.847 0.092 0.585- 20 1.08
9 0.101 0.723 0.313- 28 1.70
10 0.643 0.132 0.335-
11 0.921 0.677 0.450-
12 0.405 0.715 0.099-
13 0.298 0.165 0.394-
14 0.773 0.923 0.825-
15 0.058 0.827 0.042-
16 0.213 0.769 0.334-
17 0.246 0.569 0.749-
18 0.634 0.783 0.844-
19 0.762 0.462 0.491-
20 0.890 0.124 0.651- 8 1.08
21 0.877 0.258 0.417-
22 0.832 0.161 0.365-
23 0.091 0.876 0.757-
24 0.873 0.334 0.786-
25 0.957 0.740 0.689-
26 0.538 0.779 0.738-
27 0.502 0.624 0.741-
28 0.028 0.829 0.295- 9 1.70
29 0.880 0.920 0.308-
LATTYP: Found a simple tetragonal cell.
ALAT = 12.0000000000
C/A-ratio = 1.2500000000
Lattice vectors:
A1 = ( 0.0000000000, 12.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 12.0000000000)
A3 = ( 15.0000000000, 0.0000000000, 0.0000000000)
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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 : 2160.0000
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
position of ions in fractional coordinates (direct lattice)
0.011043070 0.008773700 0.647856860
0.026405630 0.610661040 0.739621220
0.739157960 0.090678930 0.435942990
0.855432610 0.459620830 0.945595640
0.202983010 0.093530950 0.491236480
0.384718080 0.164235520 0.852809290
0.379514500 0.880396410 0.784219970
0.847475580 0.091692200 0.585101150
0.100560190 0.722756530 0.312873750
0.642643840 0.132089220 0.334768620
0.920781200 0.676892410 0.450016630
0.405269690 0.715129870 0.099248070
0.297710110 0.164883110 0.393683400
0.773282370 0.922901000 0.824775670
0.057530650 0.827488830 0.041898060
0.213130560 0.768807370 0.334273450
0.246363080 0.569071080 0.749182500
0.633688180 0.782899040 0.844178930
0.761748700 0.462391790 0.491456610
0.889632400 0.123750350 0.650790470
0.877250450 0.258162560 0.417191810
0.831515060 0.161357880 0.364606560
0.091227870 0.875554790 0.757040040
0.872728780 0.334027180 0.785924640
0.956682300 0.740405020 0.689162880
0.538025590 0.778777740 0.738431930
0.501518690 0.623966630 0.741365080
0.027752660 0.829442710 0.294967220
0.879729750 0.919729060 0.308190150
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
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.066666667 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.041666667 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.041666667 0.000000000 0.000000000 0.500000000
Length of vectors
0.066666667 0.041666667 0.041666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.000000 0.041667 0.000000 1.000000
0.000000 0.000000 0.041667 1.000000
0.000000 0.041667 0.041667 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 47
number of dos NEDOS = 301 number of ions NIONS = 29
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 288000
max r-space proj IRMAX = 2551 max aug-charges IRDMAX= 4657
dimension x,y,z NGX = 80 NGY = 60 NGZ = 60
dimension x,y,z NGXF= 160 NGYF= 120 NGZF= 120
support grid NGXF= 160 NGYF= 120 NGZF= 120
ions per type = 3 6 1 19
NGX,Y,Z is equivalent to a cutoff of 8.87, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.73, 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. 24.46 19.57 19.57*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 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 -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= -0.514E-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 = 14.00 28.09 16.00 1.00
Ionic Valenz
ZVAL = 5.00 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.75 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 64.0000 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 = 0.53E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 74.48 502.63
Fermi-wavevector in a.u.,A,eV,Ry = 0.506583 0.957302 3.491607 0.256626
Thomas-Fermi vector in A = 1.517676
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 15
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 : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.00000000 0.04166667 0.00000000 0.250
0.00000000 0.00000000 0.04166667 0.250
0.00000000 0.04166667 0.04166667 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.00000000 0.50000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.01104307 0.00877370 0.64785686
0.02640563 0.61066104 0.73962122
0.73915796 0.09067893 0.43594299
0.85543261 0.45962083 0.94559564
0.20298301 0.09353095 0.49123648
0.38471808 0.16423552 0.85280929
0.37951450 0.88039641 0.78421997
0.84747558 0.09169220 0.58510115
0.10056019 0.72275653 0.31287375
0.64264384 0.13208922 0.33476862
0.92078120 0.67689241 0.45001663
0.40526969 0.71512987 0.09924807
0.29771011 0.16488311 0.39368340
0.77328237 0.92290100 0.82477567
0.05753065 0.82748883 0.04189806
0.21313056 0.76880737 0.33427345
0.24636308 0.56907108 0.74918250
0.63368818 0.78289904 0.84417893
0.76174870 0.46239179 0.49145661
0.88963240 0.12375035 0.65079047
0.87725045 0.25816256 0.41719181
0.83151506 0.16135788 0.36460656
0.09122787 0.87555479 0.75704004
0.87272878 0.33402718 0.78592464
0.95668230 0.74040502 0.68916288
0.53802559 0.77877774 0.73843193
0.50151869 0.62396663 0.74136508
0.02775266 0.82944271 0.29496722
0.87972975 0.91972906 0.30819015
position of ions in cartesian coordinates (Angst):
0.16564605 0.10528440 7.77428232
0.39608445 7.32793248 8.87545464
11.08736940 1.08814716 5.23131588
12.83148915 5.51544996 11.34714768
3.04474515 1.12237140 5.89483776
5.77077120 1.97082624 10.23371148
5.69271750 10.56475692 9.41063964
12.71213370 1.10030640 7.02121380
1.50840285 8.67307836 3.75448500
9.63965760 1.58507064 4.01722344
13.81171800 8.12270892 5.40019956
6.07904535 8.58155844 1.19097684
4.46565165 1.97859732 4.72420080
11.59923555 11.07481200 9.89730804
0.86295975 9.92986596 0.50277672
3.19695840 9.22568844 4.01128140
3.69544620 6.82885296 8.99019000
9.50532270 9.39478848 10.13014716
11.42623050 5.54870148 5.89747932
13.34448600 1.48500420 7.80948564
13.15875675 3.09795072 5.00630172
12.47272590 1.93629456 4.37527872
1.36841805 10.50665748 9.08448048
13.09093170 4.00832616 9.43109568
14.35023450 8.88486024 8.26995456
8.07038385 9.34533288 8.86118316
7.52278035 7.48759956 8.89638096
0.41628990 9.95331252 3.53960664
13.19594625 11.03674872 3.69828180
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 39297
k-point 2 : 0.0000 0.5000 0.0000 plane waves: 39224
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 39224
k-point 4 : 0.0000 0.5000 0.5000 plane waves: 39160
maximum and minimum number of plane-waves per node : 39297 39160
maximum number of plane-waves: 39297
maximum index in each direction:
IXMAX= 24 IYMAX= 19 IZMAX= 19
IXMIN= -24 IYMIN= -20 IZMIN= -20
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 98 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
WARNING: aliasing errors must be expected set NGZ to 80 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 411367. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3200. kBytes
fftplans : 79712. kBytes
grid : 179635. kBytes
one-center: 89. kBytes
wavefun : 118731. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 49 NGY = 39 NGZ = 39
(NGX =160 NGY =120 NGZ =120)
gives a total of 74529 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 64.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2448
Maximum index for augmentation-charges 4339 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.137
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) : 0.2862195E+03 (-0.1441996E+04)
number of electron 64.0000000 magnetization
augmentation part 64.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -305.77985949
-Hartree energ DENC = -1406.48245193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.26266571
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.00909155
eigenvalues EBANDS = -241.43712889
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 286.21951540 eV
energy without entropy = 286.22860696 energy(sigma->0) = 286.22254592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2587882E+03 (-0.2493768E+03)
number of electron 64.0000000 magnetization
augmentation part 64.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -305.77985949
-Hartree energ DENC = -1406.48245193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.26266571
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.01868278
eigenvalues EBANDS = -500.21572168
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 27.43133138 eV
energy without entropy = 27.45001416 energy(sigma->0) = 27.43755898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 516
total energy-change (2. order) :-0.7593029E+02 (-0.6780370E+02)
number of electron 64.0000000 magnetization
augmentation part 64.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -305.77985949
-Hartree energ DENC = -1406.48245193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.26266571
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.00791282
eigenvalues EBANDS = -576.15677904
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -48.49895602 eV
energy without entropy = -48.49104320 energy(sigma->0) = -48.49631841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.1344792E+02 (-0.9240181E+01)
number of electron 64.0000000 magnetization
augmentation part 64.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -305.77985949
-Hartree energ DENC = -1406.48245193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.26266571
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.11109351
eigenvalues EBANDS = -589.50151515
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.94687282 eV
energy without entropy = -61.83577931 energy(sigma->0) = -61.90984165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.1748421E+01 (-0.1657467E+01)
number of electron 64.0000082 magnetization
augmentation part 0.5754223 magnetization
Broyden mixing:
rms(total) = 0.22881E+01 rms(broyden)= 0.22860E+01
rms(prec ) = 0.32778E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -305.77985949
-Hartree energ DENC = -1406.48245193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.26266571
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.10831334
eigenvalues EBANDS = -591.25271601
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.69529351 eV
energy without entropy = -63.58698017 energy(sigma->0) = -63.65918906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3460449E+02 (-0.3076218E+02)
number of electron 64.0000035 magnetization
augmentation part -2.1826312 magnetization
Broyden mixing:
rms(total) = 0.45175E+01 rms(broyden)= 0.45147E+01
rms(prec ) = 0.64622E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3154
0.3154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -305.77985949
-Hartree energ DENC = -1533.23800214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 59.93432775
PAW double counting = 1854.68824732 -1755.17807142
entropy T*S EENTRO = -0.04681050
eigenvalues EBANDS = -505.32560206
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.29977911 eV
energy without entropy = -98.25296860 energy(sigma->0) = -98.28417560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 657
total energy-change (2. order) : 0.4255418E+02 (-0.4231638E+01)
number of electron 64.0000081 magnetization
augmentation part -0.7553763 magnetization
Broyden mixing:
rms(total) = 0.25844E+01 rms(broyden)= 0.25823E+01
rms(prec ) = 0.36490E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2387
0.2387 0.2387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -305.77985949
-Hartree energ DENC = -1442.02124960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 56.26073678
PAW double counting = 1745.80350420 -1645.75034645
entropy T*S EENTRO = -0.00540590
eigenvalues EBANDS = -550.89896821
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.74559723 eV
energy without entropy = -55.74019133 energy(sigma->0) = -55.74379527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) : 0.7845975E+01 (-0.1420814E+01)
number of electron 64.0000060 magnetization
augmentation part -0.6133226 magnetization
Broyden mixing:
rms(total) = 0.13757E+01 rms(broyden)= 0.13741E+01
rms(prec ) = 0.17951E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3092
0.3531 0.2872 0.2872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -305.77985949
-Hartree energ DENC = -1440.97335118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 56.20335285
PAW double counting = 1753.73939952 -1653.68482766
entropy T*S EENTRO = -0.09597375
eigenvalues EBANDS = -543.95435432
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.89962259 eV
energy without entropy = -47.80364884 energy(sigma->0) = -47.86763134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 641
total energy-change (2. order) :-0.5143328E+00 (-0.1416872E+01)
number of electron 64.0000067 magnetization
augmentation part -0.3946985 magnetization
Broyden mixing:
rms(total) = 0.15984E+01 rms(broyden)= 0.15961E+01
rms(prec ) = 0.22303E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3104
0.4563 0.3127 0.3127 0.1599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -305.77985949
-Hartree energ DENC = -1441.57766197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 56.01126134
PAW double counting = 1768.22076658 -1668.17673739
entropy T*S EENTRO = -0.01685145
eigenvalues EBANDS = -543.74086448
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -48.41395543 eV
energy without entropy = -48.39710398 energy(sigma->0) = -48.40833828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) :-0.8572465E+00 (-0.1244992E+01)
number of electron 64.0000057 magnetization
augmentation part -0.6906996 magnetization
Broyden mixing:
rms(total) = 0.17987E+01 rms(broyden)= 0.17946E+01
rms(prec ) = 0.24396E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3455
0.7358 0.3829 0.2534 0.2534 0.1019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -305.77985949
-Hartree energ DENC = -1445.13605522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 56.04252009
PAW double counting = 1788.39492203 -1688.37205678
entropy T*S EENTRO = 0.00615941
eigenvalues EBANDS = -541.07282341
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -49.27120193 eV
energy without entropy = -49.27736134 energy(sigma->0) = -49.27325507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 673
total energy-change (2. order) : 0.2568611E+01 (-0.4632778E+00)
number of electron 64.0000042 magnetization
augmentation part -0.6326360 magnetization
Broyden mixing:
rms(total) = 0.82305E+00 rms(broyden)= 0.82045E+00
rms(prec ) = 0.11263E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4020
1.0081 0.5787 0.2802 0.2802 0.1637 0.1008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -305.77985949
-Hartree energ DENC = -1446.22642434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.94041498
PAW double counting = 1805.36885522 -1705.29260518
entropy T*S EENTRO = -0.02422704
eigenvalues EBANDS = -537.33473613
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.70259055 eV
energy without entropy = -46.67836351 energy(sigma->0) = -46.69451487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.2947153E+00 (-0.4137697E+00)
number of electron 64.0000056 magnetization
augmentation part -0.5568533 magnetization
Broyden mixing:
rms(total) = 0.11289E+01 rms(broyden)= 0.11273E+01
rms(prec ) = 0.15518E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3966
1.0844 0.6688 0.2908 0.2908 0.2117 0.1385 0.0913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -305.77985949
-Hartree energ DENC = -1444.90016998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.77923724
PAW double counting = 1820.23820346 -1720.09013190
entropy T*S EENTRO = -0.03160876
eigenvalues EBANDS = -538.85896782
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.99730581 eV
energy without entropy = -46.96569705 energy(sigma->0) = -46.98676956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.6449312E+00 (-0.2344451E+00)
number of electron 64.0000055 magnetization
augmentation part -0.5511922 magnetization
Broyden mixing:
rms(total) = 0.55037E+00 rms(broyden)= 0.54821E+00
rms(prec ) = 0.78279E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4373
1.2830 0.8388 0.3861 0.2869 0.2869 0.1835 0.1395 0.0939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -305.77985949
-Hartree energ DENC = -1444.75245930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.72190926
PAW double counting = 1832.10476759 -1731.96196925
entropy T*S EENTRO = -0.08975465
eigenvalues EBANDS = -538.24100025
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.35237465 eV
energy without entropy = -46.26262000 energy(sigma->0) = -46.32245644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.1697131E+00 (-0.3468726E+00)
number of electron 64.0000056 magnetization
augmentation part -0.3996063 magnetization
Broyden mixing:
rms(total) = 0.84207E+00 rms(broyden)= 0.84115E+00
rms(prec ) = 0.12166E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4388
1.3811 0.9011 0.5564 0.2817 0.2817 0.2063 0.1278 0.1212 0.0920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -305.77985949
-Hartree energ DENC = -1444.01176965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.62798221
PAW double counting = 1840.93799213 -1740.76050880
entropy T*S EENTRO = -0.04228369
eigenvalues EBANDS = -539.13963187
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.52208772 eV
energy without entropy = -46.47980403 energy(sigma->0) = -46.50799315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) : 0.2185304E+00 (-0.2579123E+00)
number of electron 64.0000055 magnetization
augmentation part -0.6505201 magnetization
Broyden mixing:
rms(total) = 0.59533E+00 rms(broyden)= 0.59297E+00
rms(prec ) = 0.84408E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4755
1.7308 1.0199 0.4618 0.4618 0.2819 0.2819 0.1900 0.1321 0.0916 0.1037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -305.77985949
-Hartree energ DENC = -1446.69950147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.67073629
PAW double counting = 1851.31741789 -1751.16218962
entropy T*S EENTRO = -0.07326523
eigenvalues EBANDS = -536.22288710
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.30355729 eV
energy without entropy = -46.23029206 energy(sigma->0) = -46.27913555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) : 0.9541593E-01 (-0.8130305E-01)
number of electron 64.0000048 magnetization
augmentation part -0.6280619 magnetization
Broyden mixing:
rms(total) = 0.33962E+00 rms(broyden)= 0.33859E+00
rms(prec ) = 0.48167E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4683
1.7398 1.1539 0.4897 0.4897 0.2822 0.2822 0.1939 0.1939 0.1296 0.0917
0.1050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -305.77985949
-Hartree energ DENC = -1447.17179640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.63862420
PAW double counting = 1855.64106703 -1755.47907943
entropy T*S EENTRO = -0.12919656
eigenvalues EBANDS = -535.57389213
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.20814136 eV
energy without entropy = -46.07894479 energy(sigma->0) = -46.16507584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1211359E-02 (-0.4397343E-01)
number of electron 64.0000057 magnetization
augmentation part -0.5010071 magnetization
Broyden mixing:
rms(total) = 0.33151E+00 rms(broyden)= 0.33065E+00
rms(prec ) = 0.47004E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4516
1.7212 1.2136 0.5185 0.5185 0.2854 0.2854 0.2582 0.1932 0.1310 0.0929
0.1005 0.1005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -305.77985949
-Hartree energ DENC = -1445.97503252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.56053740
PAW double counting = 1854.60257419 -1754.42426288
entropy T*S EENTRO = -0.12267985
eigenvalues EBANDS = -536.71662101
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.20935272 eV
energy without entropy = -46.08667287 energy(sigma->0) = -46.16845944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.2792757E-01 (-0.2058813E-01)
number of electron 64.0000053 magnetization
augmentation part -0.5048831 magnetization
Broyden mixing:
rms(total) = 0.16042E+00 rms(broyden)= 0.16012E+00
rms(prec ) = 0.22969E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4600
1.8894 0.8896 0.8896 0.4594 0.4594 0.2812 0.2812 0.2095 0.2015 0.1287
0.1062 0.0923 0.0923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -305.77985949
-Hartree energ DENC = -1446.11237350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.53182098
PAW double counting = 1854.91333774 -1754.73924643
entropy T*S EENTRO = -0.11850864
eigenvalues EBANDS = -536.52258725
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.18142515 eV
energy without entropy = -46.06291651 energy(sigma->0) = -46.14192227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2106642E-01 (-0.1636793E-01)
number of electron 64.0000054 magnetization
augmentation part -0.6234249 magnetization
Broyden mixing:
rms(total) = 0.30769E+00 rms(broyden)= 0.30681E+00
rms(prec ) = 0.42342E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4853
1.6981 1.6981 0.6991 0.6991 0.4132 0.2858 0.2858 0.2358 0.2119 0.1525
0.1290 0.1058 0.0899 0.0899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -305.77985949
-Hartree energ DENC = -1447.02879700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.55888456
PAW double counting = 1857.99620145 -1757.83112069
entropy T*S EENTRO = -0.15942832
eigenvalues EBANDS = -535.60436352
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.20249157 eV
energy without entropy = -46.04306325 energy(sigma->0) = -46.14934880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.8432686E-02 (-0.1342557E-01)
number of electron 64.0000054 magnetization
augmentation part -0.5797822 magnetization
Broyden mixing:
rms(total) = 0.15689E+00 rms(broyden)= 0.15651E+00
rms(prec ) = 0.23340E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4869
1.8019 1.8019 0.7454 0.7454 0.2861 0.2861 0.3131 0.3131 0.2430 0.2046
0.1485 0.1279 0.1057 0.0902 0.0902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -305.77985949
-Hartree energ DENC = -1447.01588709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.51915787
PAW double counting = 1854.78976475 -1754.63596340
entropy T*S EENTRO = -0.13012186
eigenvalues EBANDS = -535.58714109
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.19405889 eV
energy without entropy = -46.06393703 energy(sigma->0) = -46.15068493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.1022285E-02 (-0.3957629E-02)
number of electron 64.0000053 magnetization
augmentation part -0.5456878 magnetization
Broyden mixing:
rms(total) = 0.92055E-01 rms(broyden)= 0.91714E-01
rms(prec ) = 0.13788E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4750
2.0069 1.6336 0.7246 0.7246 0.3762 0.3762 0.2862 0.2862 0.2471 0.2215
0.1710 0.1301 0.1301 0.1052 0.0900 0.0900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -305.77985949
-Hartree energ DENC = -1446.79269665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.49197199
PAW double counting = 1853.82641143 -1753.66728283
entropy T*S EENTRO = -0.12316489
eigenvalues EBANDS = -535.79440759
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.19303660 eV
energy without entropy = -46.06987171 energy(sigma->0) = -46.15198164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.8154929E-04 (-0.1100563E-02)
number of electron 64.0000053 magnetization
augmentation part -0.5532366 magnetization
Broyden mixing:
rms(total) = 0.43829E-01 rms(broyden)= 0.43685E-01
rms(prec ) = 0.71535E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5247
2.2117 1.8752 0.9203 0.7642 0.7642 0.4100 0.2863 0.2863 0.2515 0.2515
0.2026 0.1522 0.1336 0.1237 0.1057 0.0901 0.0901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -305.77985949
-Hartree energ DENC = -1446.85692458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.48894266
PAW double counting = 1854.21923977 -1754.05941741
entropy T*S EENTRO = -0.13585431
eigenvalues EBANDS = -535.71523624
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.19311815 eV
energy without entropy = -46.05726384 energy(sigma->0) = -46.14783338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.1107687E-01 (-0.1611652E-02)
number of electron 64.0000054 magnetization
augmentation part -0.5378679 magnetization
Broyden mixing:
rms(total) = 0.80014E-01 rms(broyden)= 0.79834E-01
rms(prec ) = 0.10934E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5398
2.4807 1.9907 1.0742 0.7406 0.7406 0.4154 0.2862 0.2862 0.2898 0.2898
0.2131 0.2131 0.1565 0.1310 0.1225 0.1055 0.0901 0.0901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -305.77985949
-Hartree energ DENC = -1446.77543952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.46082142
PAW double counting = 1854.12494671 -1753.96471577
entropy T*S EENTRO = -0.14445201
eigenvalues EBANDS = -535.77148781
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.20419502 eV
energy without entropy = -46.05974301 energy(sigma->0) = -46.15604435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) :-0.1341693E-02 (-0.3800785E-03)
number of electron 64.0000053 magnetization
augmentation part -0.5529025 magnetization
Broyden mixing:
rms(total) = 0.43404E-01 rms(broyden)= 0.43366E-01
rms(prec ) = 0.60915E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5727
2.8030 1.9132 1.3451 0.7737 0.7737 0.5000 0.5000 0.2863 0.2863 0.2909
0.2909 0.2173 0.2082 0.1529 0.1315 0.1228 0.1055 0.0901 0.0901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -305.77985949
-Hartree energ DENC = -1446.98861935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.46241538
PAW double counting = 1854.31916799 -1754.16333552
entropy T*S EENTRO = -0.14284932
eigenvalues EBANDS = -535.55844784
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.20553671 eV
energy without entropy = -46.06268739 energy(sigma->0) = -46.15792027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.4485195E-02 (-0.8542605E-03)
number of electron 64.0000052 magnetization
augmentation part -0.5798655 magnetization
Broyden mixing:
rms(total) = 0.55077E-01 rms(broyden)= 0.54903E-01
rms(prec ) = 0.78679E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5863
3.0618 2.0502 1.3009 0.8760 0.7326 0.7326 0.4758 0.2862 0.2862 0.2998
0.2998 0.2399 0.1955 0.1955 0.1541 0.1314 0.1228 0.1055 0.0901 0.0901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -305.77985949
-Hartree energ DENC = -1447.26233865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.46834762
PAW double counting = 1855.30657070 -1755.15256586
entropy T*S EENTRO = -0.14706843
eigenvalues EBANDS = -535.28909924
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.21002191 eV
energy without entropy = -46.06295348 energy(sigma->0) = -46.16099910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1840812E-02 (-0.6402224E-03)
number of electron 64.0000053 magnetization
augmentation part -0.5526981 magnetization
Broyden mixing:
rms(total) = 0.28667E-01 rms(broyden)= 0.28486E-01
rms(prec ) = 0.39202E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6196
3.2158 2.0563 1.5548 0.9804 0.9804 0.6216 0.6216 0.4646 0.2863 0.2863
0.3018 0.3018 0.2343 0.2062 0.2062 0.1535 0.1314 0.1228 0.1055 0.0901
0.0901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -305.77985949
-Hartree energ DENC = -1447.07799946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.45432568
PAW double counting = 1855.38090692 -1755.22561365
entropy T*S EENTRO = -0.14078030
eigenvalues EBANDS = -535.46883386
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.21186272 eV
energy without entropy = -46.07108242 energy(sigma->0) = -46.16493595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.1795136E-02 (-0.8383657E-04)
number of electron 64.0000053 magnetization
augmentation part -0.5540820 magnetization
Broyden mixing:
rms(total) = 0.12268E-01 rms(broyden)= 0.12226E-01
rms(prec ) = 0.18572E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6471
3.5235 2.2406 1.6827 1.0559 1.0559 0.6614 0.6614 0.4559 0.3863 0.2863
0.2863 0.3017 0.3017 0.2351 0.2043 0.2043 0.1536 0.1314 0.1228 0.1055
0.0901 0.0901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -305.77985949
-Hartree energ DENC = -1447.10392440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.45393279
PAW double counting = 1856.00792843 -1755.85127882
entropy T*S EENTRO = -0.14057363
eigenvalues EBANDS = -535.44587416
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.21365786 eV
energy without entropy = -46.07308422 energy(sigma->0) = -46.16679998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1219024E-02 (-0.6498930E-04)
number of electron 64.0000053 magnetization
augmentation part -0.5550516 magnetization
Broyden mixing:
rms(total) = 0.10362E-01 rms(broyden)= 0.10319E-01
rms(prec ) = 0.14585E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6792
3.9289 2.5531 1.7706 1.2043 0.8345 0.8345 0.6124 0.6124 0.4771 0.2863
0.2863 0.3025 0.3025 0.2771 0.2345 0.2050 0.2050 0.1536 0.1314 0.1228
0.1055 0.0901 0.0901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -305.77985949
-Hartree energ DENC = -1447.11570039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.45295307
PAW double counting = 1856.37247561 -1756.21524848
entropy T*S EENTRO = -0.14220369
eigenvalues EBANDS = -535.43328496
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.21487688 eV
energy without entropy = -46.07267320 energy(sigma->0) = -46.16747565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1044949E-02 (-0.5268298E-04)
number of electron 64.0000053 magnetization
augmentation part -0.5528559 magnetization
Broyden mixing:
rms(total) = 0.13855E-01 rms(broyden)= 0.13828E-01
rms(prec ) = 0.19338E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6821
3.9570 2.5597 1.9080 1.1611 1.1611 0.7020 0.7020 0.5380 0.5380 0.3822
0.2863 0.2863 0.3009 0.3009 0.2548 0.2274 0.2053 0.2053 0.1536 0.1314
0.1228 0.1055 0.0901 0.0901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -305.77985949
-Hartree energ DENC = -1447.09424275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.45247595
PAW double counting = 1856.65274485 -1756.49451030
entropy T*S EENTRO = -0.14235282
eigenvalues EBANDS = -535.45616870
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.21592183 eV
energy without entropy = -46.07356901 energy(sigma->0) = -46.16847089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.3083237E-03 (-0.3747433E-04)
number of electron 64.0000053 magnetization
augmentation part -0.5584006 magnetization
Broyden mixing:
rms(total) = 0.12081E-01 rms(broyden)= 0.12065E-01
rms(prec ) = 0.17151E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7069
4.5073 2.6674 1.7397 1.5230 0.9332 0.9332 0.6366 0.6366 0.6025 0.4747
0.2863 0.2863 0.3008 0.3008 0.2814 0.2411 0.2060 0.2060 0.2155 0.1536
0.1314 0.1228 0.1055 0.0901 0.0901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -305.77985949
-Hartree energ DENC = -1447.14266663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.45477169
PAW double counting = 1856.79680929 -1756.63858488
entropy T*S EENTRO = -0.14281135
eigenvalues EBANDS = -535.40988023
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.21623015 eV
energy without entropy = -46.07341881 energy(sigma->0) = -46.16862637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.4629570E-03 (-0.3562896E-04)
number of electron 64.0000053 magnetization
augmentation part -0.5532861 magnetization
Broyden mixing:
rms(total) = 0.72215E-02 rms(broyden)= 0.71606E-02
rms(prec ) = 0.10282E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7279
4.8261 2.7399 1.7205 1.7205 0.9634 0.9634 0.6718 0.6718 0.5953 0.5953
0.4521 0.2863 0.2863 0.2999 0.2999 0.2666 0.2430 0.2057 0.2057 0.2198
0.1536 0.1314 0.1228 0.1055 0.0901 0.0901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -305.77985949
-Hartree energ DENC = -1447.10814740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.45275467
PAW double counting = 1856.62371999 -1756.46517882
entropy T*S EENTRO = -0.14157868
eigenvalues EBANDS = -535.44439483
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.21669311 eV
energy without entropy = -46.07511443 energy(sigma->0) = -46.16950022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2848683E-03 (-0.1522581E-04)
number of electron 64.0000053 magnetization
augmentation part -0.5570642 magnetization
Broyden mixing:
rms(total) = 0.67027E-02 rms(broyden)= 0.66918E-02
rms(prec ) = 0.95685E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7670
5.3145 2.8690 1.9449 1.9449 1.0913 1.0913 0.7302 0.7302 0.6274 0.6274
0.4611 0.2863 0.2863 0.3011 0.3011 0.2851 0.0901 0.0901 0.1055 0.1228
0.1314 0.1536 0.2612 0.2364 0.2057 0.2057 0.2156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -305.77985949
-Hartree energ DENC = -1447.13613063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.45418067
PAW double counting = 1856.61838024 -1756.46003837
entropy T*S EENTRO = -0.14144898
eigenvalues EBANDS = -535.41805285
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.21697798 eV
energy without entropy = -46.07552900 energy(sigma->0) = -46.16982832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 379
total energy-change (2. order) :-0.2230135E-03 (-0.1010111E-04)
number of electron 64.0000053 magnetization
augmentation part -0.5552852 magnetization
Broyden mixing:
rms(total) = 0.24784E-02 rms(broyden)= 0.24515E-02
rms(prec ) = 0.33405E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8083
5.6449 3.2662 2.2833 1.6177 1.4342 1.0170 0.8566 0.8566 0.6638 0.6302
0.6302 0.4631 0.2863 0.2863 0.3014 0.3014 0.2831 0.0901 0.0901 0.1055
0.1228 0.1314 0.1536 0.2539 0.2057 0.2057 0.2326 0.2187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -305.77985949
-Hartree energ DENC = -1447.11068565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.45289007
PAW double counting = 1856.47198996 -1756.31334155
entropy T*S EENTRO = -0.14221593
eigenvalues EBANDS = -535.44196983
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.21720099 eV
energy without entropy = -46.07498506 energy(sigma->0) = -46.16979568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 386
total energy-change (2. order) :-0.1533169E-03 (-0.4048454E-05)
number of electron 64.0000053 magnetization
augmentation part -0.5553952 magnetization
Broyden mixing:
rms(total) = 0.11838E-02 rms(broyden)= 0.11802E-02
rms(prec ) = 0.17536E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8627
6.1812 3.5082 2.4743 1.7389 1.7389 1.1098 1.1098 0.7585 0.7585 0.6548
0.6259 0.6259 0.4640 0.2863 0.2863 0.3014 0.3014 0.2838 0.0901 0.0901
0.1055 0.1228 0.1314 0.1536 0.2549 0.2057 0.2057 0.2337 0.2185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -305.77985949
-Hartree energ DENC = -1447.10196970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.45267048
PAW double counting = 1856.40084661 -1756.24206896
entropy T*S EENTRO = -0.14245957
eigenvalues EBANDS = -535.45050510
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.21735431 eV
energy without entropy = -46.07489474 energy(sigma->0) = -46.16986779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 301
total energy-change (2. order) :-0.8009391E-04 (-0.1763976E-05)
number of electron 64.0000053 magnetization
augmentation part -0.5551942 magnetization
Broyden mixing:
rms(total) = 0.11628E-02 rms(broyden)= 0.11590E-02
rms(prec ) = 0.16518E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9023
6.4809 3.7564 2.6803 2.0160 1.5442 1.3800 0.9690 0.9690 0.8058 0.8058
0.6695 0.6286 0.6286 0.4634 0.2863 0.2863 0.3013 0.3013 0.2837 0.0901
0.0901 0.1055 0.1228 0.1314 0.1536 0.2547 0.2057 0.2057 0.2336 0.2185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -305.77985949
-Hartree energ DENC = -1447.08958676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.45226899
PAW double counting = 1856.34571094 -1756.18706203
entropy T*S EENTRO = -0.14242709
eigenvalues EBANDS = -535.46247040
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.21743440 eV
energy without entropy = -46.07500731 energy(sigma->0) = -46.16995871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 230
total energy-change (2. order) :-0.2392795E-04 (-0.6653419E-06)
number of electron 64.0000053 magnetization
augmentation part -0.5555271 magnetization
Broyden mixing:
rms(total) = 0.88336E-03 rms(broyden)= 0.88088E-03
rms(prec ) = 0.12333E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9394
6.6471 4.0742 2.8097 2.0916 1.5748 1.5748 1.1064 1.1064 1.0087 0.7511
0.7511 0.6273 0.6273 0.6357 0.4636 0.2863 0.2863 0.3013 0.3013 0.2836
0.0901 0.0901 0.1055 0.1228 0.1314 0.1536 0.2547 0.2057 0.2057 0.2336
0.2185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -305.77985949
-Hartree energ DENC = -1447.08644414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.45206590
PAW double counting = 1856.32707583 -1756.16864050
entropy T*S EENTRO = -0.14228172
eigenvalues EBANDS = -535.46536564
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.21745833 eV
energy without entropy = -46.07517661 energy(sigma->0) = -46.17003109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 230
total energy-change (2. order) :-0.5640751E-05 (-0.2832860E-06)
number of electron 64.0000053 magnetization
augmentation part -0.5555271 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -305.77985949
-Hartree energ DENC = -1447.08260466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.45189561
PAW double counting = 1856.32647595 -1756.16808274
entropy T*S EENTRO = -0.14224977
eigenvalues EBANDS = -535.46903031
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.21746397 eV
energy without entropy = -46.07521420 energy(sigma->0) = -46.17004738
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -73.6441 2 -73.8571 3 -74.5811 4 -96.1406 5 -95.8418
6 -95.5958 7 -95.5823 8 -94.8854 9 -94.3021 10 -79.5839
11 -40.4146 12 -40.1040 13 -39.8550 14 -40.4022 15 -40.0529
16 -39.9803 17 -40.3240 18 -40.8567 19 -40.3979 20 -45.7029
21 -40.5702 22 -41.1656 23 -41.0388 24 -39.8533 25 -40.6706
26 -40.9908 27 -40.7626 28 -39.9796 29 -40.5285
E-fermi : -4.6867 XC(G=0): -3.0547 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.5899 2.00000
2 -16.9007 2.00000
3 -16.2729 2.00000
4 -16.1582 2.00000
5 -13.3837 2.00000
6 -11.6210 2.00000
7 -11.5443 2.00000
8 -11.5023 2.00000
9 -11.4323 2.00000
10 -10.9214 2.00000
11 -8.5236 2.00000
12 -7.8267 2.00000
13 -7.4717 2.00000
14 -7.2037 2.00000
15 -6.5111 2.00000
16 -6.3105 2.00000
17 -6.1819 2.00000
18 -5.9734 2.00000
19 -5.8147 2.00000
20 -5.7698 2.00000
21 -5.5575 2.00000
22 -5.3158 2.00008
23 -5.2924 2.00016
24 -5.0699 2.02079
25 -4.9931 2.05241
26 -4.9399 2.07042
27 -4.8873 2.05082
28 -4.8247 1.91257
29 -4.8130 1.86718
30 -4.7675 1.62550
31 -4.7359 1.40287
32 -4.6944 1.06469
33 -4.6570 0.75189
34 -4.6151 0.43493
35 -4.6095 0.39769
36 -4.5649 0.15196
37 -4.5568 0.11775
38 -4.5133 -0.01054
39 -4.4842 -0.05276
40 -4.4221 -0.06833
41 -4.3468 -0.03711
42 -4.2645 -0.01099
43 -4.2226 -0.00497
44 -4.1839 -0.00218
45 -4.0298 -0.00003
46 -3.9192 -0.00000
47 -3.2817 -0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -20.5898 2.00000
2 -16.9007 2.00000
3 -16.2729 2.00000
4 -16.1582 2.00000
5 -13.3837 2.00000
6 -11.6210 2.00000
7 -11.5443 2.00000
8 -11.5022 2.00000
9 -11.4323 2.00000
10 -10.9216 2.00000
11 -8.5235 2.00000
12 -7.8266 2.00000
13 -7.4717 2.00000
14 -7.2027 2.00000
15 -6.5110 2.00000
16 -6.3115 2.00000
17 -6.1833 2.00000
18 -5.9667 2.00000
19 -5.8131 2.00000
20 -5.7748 2.00000
21 -5.5551 2.00000
22 -5.3057 2.00011
23 -5.2925 2.00016
24 -5.0713 2.02036
25 -4.9970 2.05064
26 -4.9227 2.07026
27 -4.9078 2.06580
28 -4.8310 1.93409
29 -4.7727 1.65816
30 -4.7600 1.57666
31 -4.7532 1.52973
32 -4.7044 1.14938
33 -4.6547 0.73263
34 -4.6458 0.66137
35 -4.6142 0.42855
36 -4.5753 0.20023
37 -4.5627 0.14220
38 -4.5158 -0.00556
39 -4.4857 -0.05129
40 -4.4268 -0.06936
41 -4.3288 -0.02968
42 -4.2656 -0.01120
43 -4.2208 -0.00479
44 -4.1769 -0.00185
45 -4.0268 -0.00003
46 -3.9176 -0.00000
47 -3.2809 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -20.5898 2.00000
2 -16.9007 2.00000
3 -16.2729 2.00000
4 -16.1582 2.00000
5 -13.3836 2.00000
6 -11.6209 2.00000
7 -11.5443 2.00000
8 -11.5024 2.00000
9 -11.4323 2.00000
10 -10.9214 2.00000
11 -8.5235 2.00000
12 -7.8266 2.00000
13 -7.4716 2.00000
14 -7.2037 2.00000
15 -6.5110 2.00000
16 -6.3120 2.00000
17 -6.1819 2.00000
18 -5.9734 2.00000
19 -5.8149 2.00000
20 -5.7674 2.00000
21 -5.5555 2.00000
22 -5.3170 2.00008
23 -5.2877 2.00018
24 -5.0811 2.01748
25 -4.9841 2.05646
26 -4.9264 2.07069
27 -4.8882 2.05179
28 -4.8398 1.96121
29 -4.8005 1.81097
30 -4.7699 1.64111
31 -4.7358 1.40150
32 -4.7049 1.15330
33 -4.6717 0.87301
34 -4.6186 0.45925
35 -4.6031 0.35614
36 -4.5607 0.13393
37 -4.5554 0.11236
38 -4.5119 -0.01336
39 -4.4884 -0.04848
40 -4.4215 -0.06816
41 -4.3238 -0.02777
42 -4.2722 -0.01256
43 -4.2239 -0.00510
44 -4.1838 -0.00217
45 -4.0292 -0.00003
46 -3.9193 -0.00000
47 -3.2833 -0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -20.5897 2.00000
2 -16.9007 2.00000
3 -16.2729 2.00000
4 -16.1582 2.00000
5 -13.3836 2.00000
6 -11.6209 2.00000
7 -11.5443 2.00000
8 -11.5023 2.00000
9 -11.4323 2.00000
10 -10.9216 2.00000
11 -8.5235 2.00000
12 -7.8265 2.00000
13 -7.4717 2.00000
14 -7.2026 2.00000
15 -6.5110 2.00000
16 -6.3129 2.00000
17 -6.1832 2.00000
18 -5.9667 2.00000
19 -5.8135 2.00000
20 -5.7722 2.00000
21 -5.5539 2.00000
22 -5.3071 2.00010
23 -5.2869 2.00019
24 -5.0839 2.01673
25 -4.9862 2.05555
26 -4.9145 2.06836
27 -4.8963 2.05880
28 -4.8359 1.94971
29 -4.7732 1.66172
30 -4.7662 1.61742
31 -4.7486 1.49669
32 -4.7223 1.29570
33 -4.6737 0.89042
34 -4.6515 0.70740
35 -4.6052 0.36972
36 -4.5606 0.13329
37 -4.5590 0.12669
38 -4.5218 0.00791
39 -4.4891 -0.04767
40 -4.4265 -0.06931
41 -4.3111 -0.02322
42 -4.2731 -0.01275
43 -4.2218 -0.00489
44 -4.1739 -0.00173
45 -4.0253 -0.00003
46 -3.9175 -0.00000
47 -3.2819 -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
13.901 16.693 -0.000 0.000 0.000 0.001 0.000 0.001
16.693 20.047 -0.000 0.000 0.000 0.001 0.000 0.001
-0.000 -0.000 -7.334 -0.002 0.009 -10.168 -0.004 0.014
0.000 0.000 -0.002 -7.328 -0.004 -0.004 -10.158 -0.006
0.000 0.000 0.009 -0.004 -7.309 0.014 -0.006 -10.130
0.001 0.001 -10.168 -0.004 0.014 -13.448 -0.006 0.022
0.000 0.000 -0.004 -10.158 -0.006 -0.006 -13.434 -0.009
0.001 0.001 0.014 -0.006 -10.130 0.022 -0.009 -13.391
total augmentation occupancy for first ion, spin component: 1
2.750 -0.384 -0.016 -0.025 -0.061 -0.010 0.006 0.010
-0.384 0.096 0.054 0.009 0.062 0.002 -0.001 -0.006
-0.016 0.054 0.992 -0.050 0.064 -0.028 0.014 0.011
-0.025 0.009 -0.050 1.043 -0.010 0.014 -0.024 -0.013
-0.061 0.062 0.064 -0.010 1.271 0.011 -0.014 -0.048
-0.010 0.002 -0.028 0.014 0.011 0.002 -0.001 -0.002
0.006 -0.001 0.014 -0.024 -0.014 -0.001 0.001 0.001
0.010 -0.006 0.011 -0.013 -0.048 -0.002 0.001 0.004
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald 52.60362 -198.44039 -159.94518 -57.38430 -76.72090 226.93896
Hartree 576.07861 438.42413 432.52107 -47.40222 -60.22610 150.16104
E(xc) -197.13657 -197.71793 -198.20088 -0.32751 -0.52500 0.08518
Local -1259.62492 -886.19603 -895.11965 99.31672 130.52063 -367.50043
n-local 164.92514 168.17826 167.50183 4.24243 6.37215 10.62991
augment -32.44428 -34.07467 -32.70206 -0.70685 -0.81756 -1.60455
Kinetic 659.25554 675.25135 664.82227 9.79606 11.39338 -15.90955
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -30.8735703 -29.1059889 -15.6533171 7.5343274 9.9965995 2.8005528
in kB -22.9004326 -21.5893313 -11.6108286 5.5885781 7.4149654 2.0773066
external PRESSURE = -18.7001975 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.339E+02 0.618E+01 -.232E+02 0.357E+02 -.329E+01 0.230E+02 -.216E+01 -.315E+01 0.316E+00 -.101E-02 0.383E-03 -.366E-04
-.157E+02 0.216E+02 -.112E+02 0.190E+02 -.273E+02 0.121E+02 -.502E+01 0.796E+01 -.156E+01 -.173E-02 -.870E-03 0.110E-02
-.116E+01 0.304E+02 -.292E+02 0.182E+01 -.350E+02 0.289E+02 -.231E+01 0.643E+01 -.361E+01 -.275E-02 0.206E-02 -.236E-02
0.128E+02 0.458E+00 -.179E+02 -.137E+02 0.130E+01 0.214E+02 0.156E+01 -.288E+01 -.574E+01 0.747E-03 -.399E-03 -.498E-03
-.225E+02 -.150E+02 0.134E+02 0.199E+02 0.123E+02 -.108E+02 0.434E+01 0.337E+01 -.370E+01 0.140E-03 0.666E-03 -.100E-03
-.446E+01 -.186E+02 -.128E+02 0.463E+01 0.210E+02 0.136E+02 -.241E+00 -.396E+01 -.132E+01 -.708E-04 0.468E-03 -.218E-03
-.463E+01 0.823E+01 -.742E+01 0.321E+01 -.105E+02 0.654E+01 0.191E+01 0.317E+01 0.122E+01 -.412E-03 0.144E-02 -.111E-02
0.313E+02 0.629E+01 -.114E+01 -.302E+02 -.656E+01 0.494E+01 -.113E+02 -.792E+01 -.180E+02 -.191E-02 0.110E-02 -.138E-02
-.161E+02 0.288E+02 0.139E+02 0.136E+02 -.331E+02 -.148E+02 0.257E+01 0.569E+01 0.858E+00 -.121E-02 -.101E-03 -.218E-03
0.113E+03 -.307E+02 0.841E+02 -.118E+03 0.322E+02 -.890E+02 0.939E+01 -.278E+01 0.844E+01 0.195E-02 0.810E-03 0.942E-03
0.617E+01 0.557E+01 0.335E+01 -.588E+01 -.557E+01 -.344E+01 0.111E+00 0.165E-01 -.518E-01 0.240E-04 -.751E-04 0.184E-03
-.193E+01 0.305E+01 -.239E+01 0.190E+01 -.295E+01 0.224E+01 -.163E-01 0.260E-01 -.402E-01 -.225E-03 -.883E-04 -.147E-03
-.114E+02 -.885E+01 0.109E+02 0.104E+02 0.837E+01 -.102E+02 -.877E+00 -.493E+00 0.694E+00 -.384E-04 0.414E-04 0.136E-03
0.419E+01 0.143E+01 -.760E+01 -.466E+01 -.183E+01 0.753E+01 -.649E-01 -.288E-02 -.477E-01 0.133E-03 0.529E-04 0.131E-04
-.132E+01 -.121E+01 0.357E+00 0.139E+01 0.107E+01 -.240E+00 0.434E-01 -.375E-01 0.738E-01 -.260E-03 -.684E-04 -.679E-04
-.217E+02 -.970E+00 0.739E+00 0.213E+02 0.114E+01 -.721E+00 -.164E+01 -.415E+00 -.205E+00 -.679E-03 0.832E-04 0.205E-03
-.716E+01 0.425E+01 -.121E+01 0.696E+01 -.406E+01 0.120E+01 0.209E-01 0.132E-01 -.270E-02 -.385E-03 -.186E-03 0.929E-04
-.952E+00 0.328E+01 -.626E+01 0.774E+00 -.271E+01 0.553E+01 -.132E+00 0.809E-01 -.179E+00 0.496E-03 0.944E-04 -.268E-03
0.536E+01 -.605E+01 0.119E+01 -.512E+01 0.599E+01 -.128E+01 0.321E-01 -.238E-01 0.201E-02 0.180E-03 -.349E-03 0.166E-03
-.627E+01 -.161E+02 -.234E+02 0.211E+02 0.257E+02 0.419E+02 -.382E+01 -.183E+01 -.454E+01 -.489E-03 0.453E-03 -.109E-03
-.112E+02 -.193E+02 0.524E+01 0.104E+02 0.182E+02 -.576E+01 -.310E+00 -.698E+00 -.205E+00 -.361E-03 -.166E-03 0.312E-04
-.174E+02 -.980E+01 0.227E+02 0.171E+02 0.105E+02 -.212E+02 0.668E-01 0.325E+00 0.658E+00 -.732E-03 -.805E-04 0.132E-03
-.103E+02 0.442E+01 -.111E+02 0.932E+01 -.376E+01 0.103E+02 -.889E-01 0.152E+00 -.141E+00 -.389E-04 -.293E-03 0.267E-03
0.143E+01 0.227E+01 0.813E+00 -.162E+01 -.122E+01 0.537E+00 -.969E-01 0.346E+00 0.503E+00 -.339E-04 0.438E-03 0.464E-03
0.122E+02 -.726E+01 0.274E+01 -.108E+02 0.540E+01 -.200E+01 0.347E+00 -.514E+00 0.202E+00 -.513E-04 -.506E-03 0.242E-03
-.199E+01 0.160E+01 0.351E+01 0.214E+01 -.269E+01 -.270E+01 -.111E+00 -.140E+00 0.239E+00 0.407E-03 0.195E-03 -.147E-03
0.785E+00 0.900E+01 0.323E+00 -.609E+00 -.779E+01 -.400E+00 0.437E-01 0.285E+00 -.139E-01 0.226E-03 -.127E-03 -.145E-03
0.892E+01 -.103E+02 0.772E+01 -.920E+01 0.110E+02 -.780E+01 0.142E+01 -.144E+01 0.282E+00 -.678E-04 0.248E-05 -.113E-03
0.644E+00 0.579E+01 0.984E+01 -.540E+00 -.586E+01 -.956E+01 0.659E-01 0.738E-02 0.344E-01 -.143E-03 0.329E-03 -.227E-04
-----------------------------------------------------------------------------------------------
0.628E+01 -.159E+01 0.259E+02 -.280E-13 -.115E-13 -.213E-13 -.626E+01 0.159E+01 -.259E+02 -.829E-02 0.531E-02 -.297E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.16565 0.10528 7.77428 -0.393663 -0.260720 0.112829
0.39608 7.32793 8.87545 -1.722903 2.298287 -0.657796
11.08737 1.08815 5.23132 -1.650977 1.793770 -3.892280
12.83149 5.51545 11.34715 0.619785 -1.121600 -2.224254
3.04475 1.12237 5.89484 1.672839 0.654419 -1.041046
5.77077 1.97083 10.23371 -0.074578 -1.550902 -0.480200
5.69272 10.56476 9.41064 0.486822 0.918024 0.342156
12.71213 1.10031 7.02121 -10.191918 -8.193108 -14.229564
1.50840 8.67308 3.75449 0.034870 1.336739 -0.058523
9.63966 1.58507 4.01722 3.715664 -1.194639 3.493142
13.81172 8.12271 5.40020 0.396978 0.018400 -0.143985
6.07905 8.58156 1.19098 -0.043675 0.123758 -0.195750
4.46565 1.97860 4.72420 -1.840983 -0.964275 1.423947
11.59924 11.07481 9.89731 -0.528856 -0.401826 -0.111893
0.86296 9.92987 0.50278 0.106487 -0.177355 0.190948
3.19696 9.22569 4.01128 -2.025208 -0.240281 -0.185820
3.69545 6.82885 8.99019 -0.179289 0.206747 -0.005353
9.50532 9.39479 10.13015 -0.309134 0.649931 -0.914370
11.42623 5.54870 5.89748 0.272185 -0.084319 -0.088105
13.34449 1.48500 7.80949 10.975228 7.686130 13.956727
13.15876 3.09795 5.00630 -1.162656 -1.827974 -0.726614
12.47273 1.93629 4.37528 -0.173319 1.010778 2.082409
1.36842 10.50666 9.08448 -1.053421 0.807917 -0.908037
13.09093 4.00833 9.43110 -0.290402 1.389987 1.853021
14.35023 8.88486 8.26995 1.791982 -2.378632 0.942301
8.07038 9.34533 8.86118 0.036868 -1.229838 1.045774
7.52278 7.48760 8.89638 0.219115 1.494488 -0.091240
0.41629 9.95331 3.53961 1.143082 -0.702013 0.194745
13.19595 11.03675 3.69828 0.169078 -0.061893 0.316831
-----------------------------------------------------------------------------------
total drift: 0.007066 0.010893 -0.002980
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -46.2174639721 eV
energy without entropy= -46.0752142008 energy(sigma->0) = -46.17004738
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.2 %
volume of typ 2: 1.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.125 1.594 0.000 2.719
2 1.137 1.560 0.000 2.697
3 1.149 1.547 0.003 2.699
4 0.955 0.430 0.002 1.387
5 0.945 0.453 0.008 1.406
6 0.940 0.480 0.001 1.422
7 0.951 0.447 0.002 1.400
8 0.908 0.758 0.095 1.761
9 0.856 0.596 0.026 1.478
10 1.329 2.509 0.001 3.839
11 0.096 0.000 0.000 0.096
12 0.101 0.000 0.000 0.101
13 0.114 0.000 0.000 0.114
14 0.097 0.000 0.000 0.097
15 0.100 0.000 0.000 0.100
16 0.123 0.000 0.000 0.123
17 0.098 0.000 0.000 0.098
18 0.092 0.000 0.000 0.092
19 0.097 0.000 0.000 0.097
20 0.222 0.002 0.000 0.224
21 0.101 0.000 0.000 0.101
22 0.089 0.000 0.000 0.090
23 0.089 0.000 0.000 0.089
24 0.104 0.000 0.000 0.104
25 0.089 0.000 0.000 0.089
26 0.092 0.000 0.000 0.092
27 0.096 0.000 0.000 0.096
28 0.125 0.000 0.000 0.126
29 0.095 0.000 0.000 0.095
--------------------------------------------------
tot 12.31 10.38 0.14 22.83
total amount of memory used by VASP MPI-rank0 411367. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3200. kBytes
fftplans : 79712. kBytes
grid : 179635. kBytes
one-center: 89. kBytes
wavefun : 118731. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 34.436
User time (sec): 32.777
System time (sec): 1.659
Elapsed time (sec): 34.559
Maximum memory used (kb): 1226868.
Average memory used (kb): N/A
Minor page faults: 198013
Major page faults: 0
Voluntary context switches: 454