./iterations/neb0_image06_iter3_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 21:38:30
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 0.286 0.462 0.520- 4 1.74 5 1.76 6 1.76
2 0.748 0.491 0.550- 8 1.74 9 1.75 7 1.75
3 0.596 0.448 0.417- 28 1.02 29 1.02 7 1.71
4 0.355 0.577 0.541- 12 1.49 11 1.49 10 1.67 1 1.74
5 0.171 0.473 0.496- 13 1.49 14 1.49 15 1.49 1 1.76
6 0.331 0.327 0.525- 18 1.49 17 1.49 16 1.49 1 1.76
7 0.708 0.473 0.414- 21 1.50 20 1.50 3 1.71 2 1.75
8 0.851 0.552 0.577- 23 1.50 22 1.50 24 1.50 2 1.74
9 0.684 0.440 0.661- 25 1.49 27 1.49 26 1.50 2 1.75
10 0.428 0.597 0.438- 19 0.97 4 1.67
11 0.296 0.677 0.554- 4 1.49
12 0.414 0.558 0.638- 4 1.49
13 0.147 0.593 0.494- 5 1.49
14 0.120 0.415 0.586- 5 1.49
15 0.147 0.420 0.387- 5 1.49
16 0.393 0.306 0.430- 6 1.49
17 0.255 0.247 0.517- 6 1.49
18 0.381 0.309 0.632- 6 1.49
19 0.405 0.618 0.365- 10 0.97
20 0.733 0.576 0.351- 7 1.50
21 0.750 0.374 0.359- 7 1.50
22 0.896 0.575 0.468- 8 1.50
23 0.910 0.476 0.644- 8 1.50
24 0.842 0.659 0.640- 8 1.50
25 0.600 0.506 0.679- 9 1.49
26 0.740 0.451 0.763- 9 1.50
27 0.659 0.320 0.646- 9 1.49
28 0.571 0.377 0.385- 3 1.02
29 0.548 0.508 0.427- 3 1.02
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)
0.286111340 0.462089830 0.520264740
0.748026780 0.490588740 0.550252170
0.596067180 0.448071920 0.417207010
0.354729320 0.576933920 0.540895750
0.170900570 0.472657140 0.496205920
0.331120500 0.326904910 0.525322330
0.708475700 0.473149730 0.413944380
0.851171450 0.551829580 0.577437860
0.683512100 0.440033900 0.660729270
0.427759620 0.596659840 0.437649160
0.296298110 0.676543390 0.553871360
0.414031770 0.557832510 0.638300220
0.146688900 0.593180620 0.493519140
0.119780450 0.415372330 0.586348500
0.146592110 0.420002580 0.387493790
0.393343570 0.306367280 0.430262680
0.255126200 0.246813810 0.517343950
0.380716560 0.309179110 0.631684430
0.404709960 0.618179940 0.365181640
0.733402010 0.576105020 0.350850580
0.749658750 0.373581680 0.359453360
0.895901990 0.574520150 0.468354330
0.909595860 0.476274010 0.644448930
0.842386360 0.659297690 0.639685080
0.600167380 0.505591640 0.679091030
0.740110570 0.450923010 0.763066200
0.659224350 0.320226720 0.645742230
0.570851420 0.376514250 0.384874180
0.547973070 0.507543100 0.426940370
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)
0.28611134 0.46208983 0.52026474
0.74802678 0.49058874 0.55025217
0.59606718 0.44807192 0.41720701
0.35472932 0.57693392 0.54089575
0.17090057 0.47265714 0.49620592
0.33112050 0.32690491 0.52532233
0.70847570 0.47314973 0.41394438
0.85117145 0.55182958 0.57743786
0.68351210 0.44003390 0.66072927
0.42775962 0.59665984 0.43764916
0.29629811 0.67654339 0.55387136
0.41403177 0.55783251 0.63830022
0.14668890 0.59318062 0.49351914
0.11978045 0.41537233 0.58634850
0.14659211 0.42000258 0.38749379
0.39334357 0.30636728 0.43026268
0.25512620 0.24681381 0.51734395
0.38071656 0.30917911 0.63168443
0.40470996 0.61817994 0.36518164
0.73340201 0.57610502 0.35085058
0.74965875 0.37358168 0.35945336
0.89590199 0.57452015 0.46835433
0.90959586 0.47627401 0.64444893
0.84238636 0.65929769 0.63968508
0.60016738 0.50559164 0.67909103
0.74011057 0.45092301 0.76306620
0.65922435 0.32022672 0.64574223
0.57085142 0.37651425 0.38487418
0.54797307 0.50754310 0.42694037
position of ions in cartesian coordinates (Angst):
4.29167010 5.54507796 6.24317688
11.22040170 5.88706488 6.60302604
8.94100770 5.37686304 5.00648412
5.32093980 6.92320704 6.49074900
2.56350855 5.67188568 5.95447104
4.96680750 3.92285892 6.30386796
10.62713550 5.67779676 4.96733256
12.76757175 6.62195496 6.92925432
10.25268150 5.28040680 7.92875124
6.41639430 7.15991808 5.25178992
4.44447165 8.11852068 6.64645632
6.21047655 6.69399012 7.65960264
2.20033350 7.11816744 5.92222968
1.79670675 4.98446796 7.03618200
2.19888165 5.04003096 4.64992548
5.90015355 3.67640736 5.16315216
3.82689300 2.96176572 6.20812740
5.71074840 3.71014932 7.58021316
6.07064940 7.41815928 4.38217968
11.00103015 6.91326024 4.21020696
11.24488125 4.48298016 4.31344032
13.43852985 6.89424180 5.62025196
13.64393790 5.71528812 7.73338716
12.63579540 7.91157228 7.67622096
9.00251070 6.06709968 8.14909236
11.10165855 5.41107612 9.15679440
9.88836525 3.84272064 7.74890676
8.56277130 4.51817100 4.61849016
8.21959605 6.09051720 5.12328444
--------------------------------------------------------------------------------------------------------
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 411354. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3187. 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 2430
Maximum index for augmentation-charges 4333 (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 : 424
total energy-change (2. order) : 0.4050810E+03 (-0.1590428E+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 = 1839.96619579
-Hartree energ DENC = -3353.49523452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.58915053
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.03023633
eigenvalues EBANDS = -341.61428002
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 405.08097699 eV
energy without entropy = 405.11121332 energy(sigma->0) = 405.09105577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 601
total energy-change (2. order) :-0.4175580E+03 (-0.3985815E+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 = 1839.96619579
-Hartree energ DENC = -3353.49523452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.58915053
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.00439727
eigenvalues EBANDS = -759.20689400
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12.47700339 eV
energy without entropy = -12.48140066 energy(sigma->0) = -12.47846915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1278910E+03 (-0.1272285E+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 = 1839.96619579
-Hartree energ DENC = -3353.49523452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.58915053
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01526305
eigenvalues EBANDS = -887.10879635
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.36803996 eV
energy without entropy = -140.38330301 energy(sigma->0) = -140.37312765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.8601543E+01 (-0.8582126E+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 = 1839.96619579
-Hartree energ DENC = -3353.49523452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.58915053
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01905526
eigenvalues EBANDS = -895.71413170
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.96958310 eV
energy without entropy = -148.98863836 energy(sigma->0) = -148.97593486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2347972E+00 (-0.2346720E+00)
number of electron 63.9999993 magnetization
augmentation part 1.0279116 magnetization
Broyden mixing:
rms(total) = 0.24750E+01 rms(broyden)= 0.24739E+01
rms(prec ) = 0.27885E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1839.96619579
-Hartree energ DENC = -3353.49523452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.58915053
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01929132
eigenvalues EBANDS = -895.94916498
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.20438032 eV
energy without entropy = -149.22367164 energy(sigma->0) = -149.21081076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 443
total energy-change (2. order) : 0.1234357E+02 (-0.3704710E+01)
number of electron 63.9999998 magnetization
augmentation part 0.5853239 magnetization
Broyden mixing:
rms(total) = 0.13063E+01 rms(broyden)= 0.13060E+01
rms(prec ) = 0.13988E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2692
1.2692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1839.96619579
-Hartree energ DENC = -3466.66696652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.40664550
PAW double counting = 3163.07306180 -3064.37050170
entropy T*S EENTRO = 0.02442640
eigenvalues EBANDS = -776.93966648
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.86081377 eV
energy without entropy = -136.88524017 energy(sigma->0) = -136.86895590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.1460281E+01 (-0.4724147E+00)
number of electron 63.9999998 magnetization
augmentation part 0.4630371 magnetization
Broyden mixing:
rms(total) = 0.59952E+00 rms(broyden)= 0.59931E+00
rms(prec ) = 0.66200E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3283
1.2563 1.4003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1839.96619579
-Hartree energ DENC = -3510.89267258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 85.16670437
PAW double counting = 5299.44877911 -5201.23165697
entropy T*S EENTRO = 0.02157170
eigenvalues EBANDS = -734.52544513
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.40053227 eV
energy without entropy = -135.42210397 energy(sigma->0) = -135.40772284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) : 0.6298179E+00 (-0.9230164E-01)
number of electron 63.9999998 magnetization
augmentation part 0.4940410 magnetization
Broyden mixing:
rms(total) = 0.20709E+00 rms(broyden)= 0.20706E+00
rms(prec ) = 0.24825E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4865
2.2265 1.1165 1.1165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1839.96619579
-Hartree energ DENC = -3531.61611180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 87.02270398
PAW double counting = 6192.70957903 -6094.69342702
entropy T*S EENTRO = 0.01940967
eigenvalues EBANDS = -714.82505544
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.77071435 eV
energy without entropy = -134.79012402 energy(sigma->0) = -134.77718424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.1583558E+00 (-0.2795217E-01)
number of electron 63.9999998 magnetization
augmentation part 0.4991024 magnetization
Broyden mixing:
rms(total) = 0.58817E-01 rms(broyden)= 0.58771E-01
rms(prec ) = 0.95087E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3826
2.2082 1.1618 1.1618 0.9984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1839.96619579
-Hartree energ DENC = -3553.26547961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.52054287
PAW double counting = 6649.83079901 -6551.95175070
entropy T*S EENTRO = 0.01865927
eigenvalues EBANDS = -694.37731657
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.61235851 eV
energy without entropy = -134.63101778 energy(sigma->0) = -134.61857827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) : 0.2059965E-01 (-0.5019679E-02)
number of electron 63.9999998 magnetization
augmentation part 0.4928589 magnetization
Broyden mixing:
rms(total) = 0.39986E-01 rms(broyden)= 0.39969E-01
rms(prec ) = 0.68101E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4964
2.0818 2.0818 0.9631 1.1775 1.1775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1839.96619579
-Hartree energ DENC = -3560.70349570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.80363964
PAW double counting = 6645.87149463 -6547.98405367
entropy T*S EENTRO = 0.01828211
eigenvalues EBANDS = -687.20981310
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59175886 eV
energy without entropy = -134.61004098 energy(sigma->0) = -134.59785290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.9647749E-02 (-0.9821729E-03)
number of electron 63.9999998 magnetization
augmentation part 0.4928301 magnetization
Broyden mixing:
rms(total) = 0.16214E-01 rms(broyden)= 0.16209E-01
rms(prec ) = 0.41560E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5417
2.4874 2.4874 1.0076 1.0076 1.1301 1.1301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1839.96619579
-Hartree energ DENC = -3566.39711555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.94909243
PAW double counting = 6605.03076066 -6507.10761719
entropy T*S EENTRO = 0.01903448
eigenvalues EBANDS = -681.68845317
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58211111 eV
energy without entropy = -134.60114560 energy(sigma->0) = -134.58845594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.4792205E-02 (-0.7469474E-03)
number of electron 63.9999998 magnetization
augmentation part 0.4927738 magnetization
Broyden mixing:
rms(total) = 0.13039E-01 rms(broyden)= 0.13037E-01
rms(prec ) = 0.27960E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6136
3.0257 2.5389 0.9515 1.2119 1.2119 1.1777 1.1777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1839.96619579
-Hartree energ DENC = -3572.45953860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.13879914
PAW double counting = 6596.68350008 -6498.74569501
entropy T*S EENTRO = 0.01897969
eigenvalues EBANDS = -675.82555143
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.57731891 eV
energy without entropy = -134.59629860 energy(sigma->0) = -134.58364547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 457
total energy-change (2. order) :-0.4565321E-02 (-0.6381317E-03)
number of electron 63.9999998 magnetization
augmentation part 0.4919703 magnetization
Broyden mixing:
rms(total) = 0.10756E-01 rms(broyden)= 0.10750E-01
rms(prec ) = 0.17864E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7229
3.7862 2.3738 2.3738 0.9679 1.1174 1.1174 1.0232 1.0232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1839.96619579
-Hartree energ DENC = -3576.69356889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.19739432
PAW double counting = 6572.96943283 -6475.01840829
entropy T*S EENTRO = 0.01836562
eigenvalues EBANDS = -671.66728704
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58188423 eV
energy without entropy = -134.60024985 energy(sigma->0) = -134.58800610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.6292487E-02 (-0.2737673E-03)
number of electron 63.9999998 magnetization
augmentation part 0.4927187 magnetization
Broyden mixing:
rms(total) = 0.57191E-02 rms(broyden)= 0.57155E-02
rms(prec ) = 0.94454E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7748
4.7550 2.4427 2.4267 1.0397 1.0397 1.1971 1.1971 0.9150 0.9605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1839.96619579
-Hartree energ DENC = -3579.08370128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.23464751
PAW double counting = 6576.87289851 -6478.92160318
entropy T*S EENTRO = 0.01875989
eigenvalues EBANDS = -669.32136539
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58817672 eV
energy without entropy = -134.60693661 energy(sigma->0) = -134.59443001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3831343E-02 (-0.1305992E-03)
number of electron 63.9999998 magnetization
augmentation part 0.4933451 magnetization
Broyden mixing:
rms(total) = 0.52549E-02 rms(broyden)= 0.52512E-02
rms(prec ) = 0.77145E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7656
5.3149 2.4846 2.3417 1.1964 1.1964 1.0963 1.0963 0.9673 0.9812 0.9812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1839.96619579
-Hartree energ DENC = -3579.64668974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.22794442
PAW double counting = 6574.28369813 -6476.33277470
entropy T*S EENTRO = 0.01890378
eigenvalues EBANDS = -668.75527716
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59200806 eV
energy without entropy = -134.61091184 energy(sigma->0) = -134.59830932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3957790E-02 (-0.4006549E-04)
number of electron 63.9999998 magnetization
augmentation part 0.4930508 magnetization
Broyden mixing:
rms(total) = 0.24873E-02 rms(broyden)= 0.24858E-02
rms(prec ) = 0.45491E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8652
6.0971 2.9061 2.1618 1.9300 1.2225 1.2225 1.0956 0.9452 0.9452 0.9957
0.9957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1839.96619579
-Hartree energ DENC = -3579.80574634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.21597733
PAW double counting = 6577.73945850 -6479.78871182
entropy T*S EENTRO = 0.01873702
eigenvalues EBANDS = -668.58786776
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59596585 eV
energy without entropy = -134.61470287 energy(sigma->0) = -134.60221152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.3335801E-02 (-0.2869443E-04)
number of electron 63.9999998 magnetization
augmentation part 0.4928138 magnetization
Broyden mixing:
rms(total) = 0.14881E-02 rms(broyden)= 0.14877E-02
rms(prec ) = 0.27352E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9615
7.0824 3.2269 2.2955 2.2955 1.1997 1.1997 1.1872 1.1872 0.9526 0.9526
0.9791 0.9791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1839.96619579
-Hartree energ DENC = -3579.97010441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.20699558
PAW double counting = 6580.11357961 -6482.16384356
entropy T*S EENTRO = 0.01878510
eigenvalues EBANDS = -668.41690120
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59930165 eV
energy without entropy = -134.61808675 energy(sigma->0) = -134.60556335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1757803E-02 (-0.1544123E-04)
number of electron 63.9999998 magnetization
augmentation part 0.4926087 magnetization
Broyden mixing:
rms(total) = 0.12526E-02 rms(broyden)= 0.12522E-02
rms(prec ) = 0.19238E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9777
7.4515 3.5969 2.3467 2.3467 1.3966 1.3966 0.9916 0.9916 1.1571 1.1571
1.0117 0.9334 0.9334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1839.96619579
-Hartree energ DENC = -3580.09606402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.20720756
PAW double counting = 6580.94911241 -6482.99998836
entropy T*S EENTRO = 0.01877110
eigenvalues EBANDS = -668.29228536
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.60105945 eV
energy without entropy = -134.61983055 energy(sigma->0) = -134.60731649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.8929971E-03 (-0.5830841E-05)
number of electron 63.9999998 magnetization
augmentation part 0.4927438 magnetization
Broyden mixing:
rms(total) = 0.55271E-03 rms(broyden)= 0.55211E-03
rms(prec ) = 0.97784E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0708
8.1890 4.3500 2.6709 2.3524 1.5560 1.5560 0.9818 0.9818 1.1273 1.1273
1.1803 1.0477 0.9673 0.9037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1839.96619579
-Hartree energ DENC = -3580.06588887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.20379304
PAW double counting = 6578.69992976 -6480.75025110
entropy T*S EENTRO = 0.01875908
eigenvalues EBANDS = -668.32048159
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.60195245 eV
energy without entropy = -134.62071153 energy(sigma->0) = -134.60820548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 393
total energy-change (2. order) :-0.4403705E-03 (-0.3404696E-05)
number of electron 63.9999998 magnetization
augmentation part 0.4927910 magnetization
Broyden mixing:
rms(total) = 0.54467E-03 rms(broyden)= 0.54446E-03
rms(prec ) = 0.71528E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1126
8.3333 5.0305 2.8931 2.5316 2.0940 1.2888 1.2888 0.9906 0.9906 1.1604
1.1604 1.0816 0.9344 0.9552 0.9552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1839.96619579
-Hartree energ DENC = -3580.09132470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.20474951
PAW double counting = 6578.07781508 -6480.12806924
entropy T*S EENTRO = 0.01877418
eigenvalues EBANDS = -668.29652487
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.60239282 eV
energy without entropy = -134.62116700 energy(sigma->0) = -134.60865088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1588243E-03 (-0.7759649E-06)
number of electron 63.9999998 magnetization
augmentation part 0.4927674 magnetization
Broyden mixing:
rms(total) = 0.40252E-03 rms(broyden)= 0.40238E-03
rms(prec ) = 0.48433E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1581
8.6095 5.5862 3.1424 2.5122 2.2700 1.4845 1.4845 0.9799 0.9799 1.3565
1.1096 1.1096 1.0185 1.0185 0.9338 0.9338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1839.96619579
-Hartree energ DENC = -3580.10065694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.20523393
PAW double counting = 6577.92421473 -6479.97430305
entropy T*S EENTRO = 0.01878593
eigenvalues EBANDS = -668.28801346
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.60255165 eV
energy without entropy = -134.62133758 energy(sigma->0) = -134.60881362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 337
total energy-change (2. order) :-0.6512299E-04 (-0.1003909E-05)
number of electron 63.9999998 magnetization
augmentation part 0.4927581 magnetization
Broyden mixing:
rms(total) = 0.36948E-03 rms(broyden)= 0.36929E-03
rms(prec ) = 0.42680E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1060
8.6268 5.8227 3.1490 2.3594 2.3594 2.1570 0.9837 0.9837 1.2212 1.2212
1.0817 1.0817 1.1655 0.9459 0.9570 0.9570 0.7289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1839.96619579
-Hartree energ DENC = -3580.10676279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.20533349
PAW double counting = 6578.74287179 -6480.79297119
entropy T*S EENTRO = 0.01877192
eigenvalues EBANDS = -668.28204721
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.60261677 eV
energy without entropy = -134.62138869 energy(sigma->0) = -134.60887407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 344
total energy-change (2. order) :-0.9541432E-05 (-0.2494546E-06)
number of electron 63.9999998 magnetization
augmentation part 0.4927581 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1839.96619579
-Hartree energ DENC = -3580.10955505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.20537723
PAW double counting = 6578.89992096 -6480.95011473
entropy T*S EENTRO = 0.01876334
eigenvalues EBANDS = -668.27920529
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.60262631 eV
energy without entropy = -134.62138965 energy(sigma->0) = -134.60888076
--------------------------------------------------------------------------------------------------------
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 -72.4502 2 -71.8434 3 -71.9740 4 -93.3816 5 -93.0129
6 -93.0952 7 -92.6307 8 -92.6113 9 -92.5469 10 -80.3316
11 -40.2464 12 -40.1648 13 -40.2327 14 -40.0882 15 -40.1011
16 -40.2159 17 -40.3435 18 -40.2242 19 -44.6398 20 -39.5727
21 -39.5805 22 -39.8644 23 -39.7577 24 -39.7357 25 -39.6539
26 -39.7168 27 -39.7063 28 -42.7363 29 -42.3914
E-fermi : -4.9789 XC(G=0): -1.8628 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6878 2.00000
2 -20.2035 2.00000
3 -20.1851 2.00000
4 -19.4770 2.00000
5 -13.6613 2.00000
6 -13.0634 2.00000
7 -12.6539 2.00000
8 -12.6077 2.00000
9 -12.2687 2.00000
10 -11.2779 2.00000
11 -11.0953 2.00000
12 -10.8017 2.00000
13 -9.4349 2.00000
14 -9.2518 2.00000
15 -9.1520 2.00000
16 -8.8235 2.00000
17 -8.7967 2.00000
18 -8.3328 2.00000
19 -8.2742 2.00000
20 -7.9355 2.00000
21 -7.8788 2.00000
22 -7.6812 2.00000
23 -7.4799 2.00000
24 -7.3372 2.00000
25 -7.2549 2.00000
26 -7.1662 2.00000
27 -7.0952 2.00000
28 -6.9873 2.00000
29 -6.9056 2.00000
30 -5.8899 2.00000
31 -5.3426 2.02746
32 -5.1362 1.97295
33 -0.6242 -0.00000
34 -0.3598 -0.00000
35 -0.0860 -0.00000
36 0.0950 -0.00000
37 0.2531 -0.00000
38 0.4072 0.00000
39 0.5122 0.00000
40 0.6557 0.00000
41 0.7242 0.00000
42 0.7645 0.00000
43 0.9097 0.00000
44 0.9445 0.00000
45 1.0320 0.00000
46 1.1103 0.00000
47 1.2063 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.6877 2.00000
2 -20.2035 2.00000
3 -20.1851 2.00000
4 -19.4770 2.00000
5 -13.6612 2.00000
6 -13.0634 2.00000
7 -12.6539 2.00000
8 -12.6077 2.00000
9 -12.2686 2.00000
10 -11.2776 2.00000
11 -11.0951 2.00000
12 -10.8016 2.00000
13 -9.4347 2.00000
14 -9.2516 2.00000
15 -9.1518 2.00000
16 -8.8234 2.00000
17 -8.7967 2.00000
18 -8.3329 2.00000
19 -8.2741 2.00000
20 -7.9355 2.00000
21 -7.8789 2.00000
22 -7.6812 2.00000
23 -7.4796 2.00000
24 -7.3369 2.00000
25 -7.2548 2.00000
26 -7.1662 2.00000
27 -7.0951 2.00000
28 -6.9873 2.00000
29 -6.9055 2.00000
30 -5.8897 2.00000
31 -5.3422 2.02760
32 -5.1360 1.97258
33 -0.6331 -0.00000
34 -0.2830 -0.00000
35 -0.0510 -0.00000
36 0.1134 -0.00000
37 0.1837 -0.00000
38 0.4470 0.00000
39 0.5076 0.00000
40 0.6964 0.00000
41 0.7789 0.00000
42 0.7987 0.00000
43 0.8505 0.00000
44 0.9102 0.00000
45 0.9727 0.00000
46 1.0318 0.00000
47 1.1626 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.6877 2.00000
2 -20.2035 2.00000
3 -20.1851 2.00000
4 -19.4770 2.00000
5 -13.6612 2.00000
6 -13.0634 2.00000
7 -12.6539 2.00000
8 -12.6076 2.00000
9 -12.2686 2.00000
10 -11.2777 2.00000
11 -11.0952 2.00000
12 -10.8016 2.00000
13 -9.4347 2.00000
14 -9.2517 2.00000
15 -9.1519 2.00000
16 -8.8234 2.00000
17 -8.7966 2.00000
18 -8.3328 2.00000
19 -8.2742 2.00000
20 -7.9355 2.00000
21 -7.8788 2.00000
22 -7.6812 2.00000
23 -7.4798 2.00000
24 -7.3371 2.00000
25 -7.2549 2.00000
26 -7.1663 2.00000
27 -7.0953 2.00000
28 -6.9872 2.00000
29 -6.9056 2.00000
30 -5.8895 2.00000
31 -5.3421 2.02766
32 -5.1359 1.97216
33 -0.6329 -0.00000
34 -0.3545 -0.00000
35 0.0009 -0.00000
36 0.1210 -0.00000
37 0.2675 -0.00000
38 0.3938 0.00000
39 0.5189 0.00000
40 0.5864 0.00000
41 0.6832 0.00000
42 0.7561 0.00000
43 0.8575 0.00000
44 1.0316 0.00000
45 1.0358 0.00000
46 1.1176 0.00000
47 1.1583 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.6876 2.00000
2 -20.2035 2.00000
3 -20.1851 2.00000
4 -19.4769 2.00000
5 -13.6611 2.00000
6 -13.0634 2.00000
7 -12.6538 2.00000
8 -12.6076 2.00000
9 -12.2685 2.00000
10 -11.2775 2.00000
11 -11.0950 2.00000
12 -10.8014 2.00000
13 -9.4347 2.00000
14 -9.2515 2.00000
15 -9.1518 2.00000
16 -8.8233 2.00000
17 -8.7965 2.00000
18 -8.3327 2.00000
19 -8.2739 2.00000
20 -7.9354 2.00000
21 -7.8789 2.00000
22 -7.6812 2.00000
23 -7.4796 2.00000
24 -7.3369 2.00000
25 -7.2547 2.00000
26 -7.1663 2.00000
27 -7.0952 2.00000
28 -6.9872 2.00000
29 -6.9056 2.00000
30 -5.8895 2.00000
31 -5.3419 2.02771
32 -5.1358 1.97187
33 -0.6402 -0.00000
34 -0.2923 -0.00000
35 0.0267 -0.00000
36 0.1648 -0.00000
37 0.2355 -0.00000
38 0.4306 0.00000
39 0.5198 0.00000
40 0.5842 0.00000
41 0.7254 0.00000
42 0.8079 0.00000
43 0.8758 0.00000
44 0.9345 0.00000
45 0.9949 0.00000
46 1.0251 0.00000
47 1.0744 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
13.802 16.571 -0.000 -0.000 -0.000 0.000 -0.000 -0.000
16.571 19.897 -0.000 -0.000 -0.000 0.001 -0.000 -0.000
-0.000 -0.000 -7.152 -0.002 -0.001 -9.879 -0.004 -0.002
-0.000 -0.000 -0.002 -7.103 -0.008 -0.004 -9.802 -0.013
-0.000 -0.000 -0.001 -0.008 -7.152 -0.002 -0.013 -9.878
0.000 0.001 -9.879 -0.004 -0.002 -12.988 -0.006 -0.003
-0.000 -0.000 -0.004 -9.802 -0.013 -0.006 -12.869 -0.021
-0.000 -0.000 -0.002 -0.013 -9.878 -0.003 -0.021 -12.987
total augmentation occupancy for first ion, spin component: 1
7.504 -3.431 -0.016 0.004 0.018 0.003 -0.003 -0.006
-3.431 1.645 0.025 0.000 -0.011 -0.003 0.002 0.004
-0.016 0.025 2.359 0.014 0.023 -0.432 -0.009 -0.006
0.004 0.000 0.014 2.058 0.055 -0.009 -0.243 -0.033
0.018 -0.011 0.023 0.055 2.349 -0.006 -0.033 -0.430
0.003 -0.003 -0.432 -0.009 -0.006 0.087 0.003 0.002
-0.003 0.002 -0.009 -0.243 -0.033 0.003 0.033 0.010
-0.006 0.004 -0.006 -0.033 -0.430 0.002 0.010 0.086
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald 2181.78805 -167.24154 -174.58222 185.41205 -68.35471 27.00783
Hartree 2515.23212 544.01809 520.85477 98.94825 -53.08400 19.01768
E(xc) -230.17458 -230.85372 -230.80631 0.15240 -0.01835 0.11543
Local -5337.06403 -1031.24340 -999.57015 -280.62037 121.78879 -41.03731
n-local 108.87383 106.58906 104.34303 1.46718 0.63662 0.38760
augment -20.34491 -20.04920 -20.90702 0.06494 0.22592 -0.27717
Kinetic 772.90989 789.99424 791.87033 -5.43820 -1.19176 -5.24124
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3103356 -3.3172034 -3.3282646 -0.0137528 0.0025025 -0.0271680
in kB -2.4554374 -2.4605315 -2.4687362 -0.0102011 0.0018562 -0.0201518
external PRESSURE = -2.4615684 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
-----------------------------------------------------------------------------------------------
0.638E+02 0.246E+02 -.187E+02 -.638E+02 -.233E+02 0.189E+02 0.323E-01 -.128E+01 -.190E+00 -.290E-03 0.761E-03 0.554E-04
-.596E+02 -.994E+01 -.284E+02 0.588E+02 0.104E+02 0.271E+02 0.805E+00 -.432E+00 0.130E+01 0.607E-03 0.244E-03 0.166E-03
0.162E+02 0.458E+02 0.685E+02 -.104E+02 -.452E+02 -.619E+02 -.579E+01 -.537E+00 -.666E+01 -.511E-03 -.843E-03 -.373E-03
0.342E+02 -.956E+02 -.102E+03 -.350E+02 0.967E+02 0.105E+03 0.725E+00 -.108E+01 -.255E+01 -.217E-02 -.101E-02 0.587E-03
0.123E+03 -.297E+01 0.195E+02 -.126E+03 0.344E+01 -.199E+02 0.247E+01 -.462E+00 0.392E+00 0.117E-02 0.933E-04 0.201E-03
-.764E+01 0.141E+03 -.143E+02 0.824E+01 -.143E+03 0.146E+02 -.594E+00 0.209E+01 -.211E+00 -.734E-03 0.104E-02 0.312E-04
-.763E+02 0.128E+01 0.121E+03 0.760E+02 -.173E+01 -.123E+03 0.407E+00 0.451E+00 0.221E+01 0.755E-03 0.133E-03 0.117E-02
-.111E+03 -.603E+02 -.332E+02 0.112E+03 0.610E+02 0.333E+02 -.180E+01 -.662E+00 -.765E-01 -.908E-03 -.515E-03 -.108E-03
0.260E+02 0.479E+02 -.128E+03 -.265E+02 -.485E+02 0.130E+03 0.557E+00 0.620E+00 -.233E+01 0.977E-03 0.455E-03 -.632E-03
-.589E+02 -.119E+03 0.813E+02 0.926E+02 0.113E+03 -.679E+02 -.337E+02 0.547E+01 -.134E+02 -.225E-02 0.531E-03 -.118E-02
0.235E+02 -.464E+02 -.139E+02 -.253E+02 0.490E+02 0.143E+02 0.183E+01 -.253E+01 -.346E+00 -.106E-03 -.847E-04 0.141E-04
-.142E+02 -.806E+01 -.477E+02 0.161E+02 0.758E+01 0.502E+02 -.192E+01 0.477E+00 -.252E+01 -.170E-03 0.350E-05 0.855E-04
0.233E+02 -.360E+02 0.375E+01 -.240E+02 0.390E+02 -.382E+01 0.786E+00 -.300E+01 0.618E-01 0.335E-04 0.190E-04 0.140E-04
0.268E+02 0.172E+02 -.261E+02 -.284E+02 -.187E+02 0.284E+02 0.160E+01 0.141E+01 -.223E+01 0.381E-05 0.186E-04 0.280E-04
0.214E+02 0.154E+02 0.366E+02 -.222E+02 -.167E+02 -.393E+02 0.771E+00 0.129E+01 0.267E+01 0.218E-05 0.195E-04 0.276E-04
-.129E+02 0.297E+02 0.287E+02 0.148E+02 -.302E+02 -.310E+02 -.190E+01 0.513E+00 0.233E+01 -.584E-04 -.453E-04 -.563E-04
0.243E+02 0.410E+02 0.583E+00 -.266E+02 -.431E+02 -.766E+00 0.232E+01 0.202E+01 0.191E+00 -.216E-04 0.258E-04 0.194E-04
-.119E+02 0.248E+02 -.369E+02 0.134E+02 -.253E+02 0.395E+02 -.155E+01 0.447E+00 -.265E+01 -.649E-04 -.467E-04 0.830E-04
0.292E+02 -.401E+02 0.977E+02 -.319E+02 0.423E+02 -.105E+03 0.272E+01 -.222E+01 0.751E+01 -.516E-03 0.274E-03 -.860E-03
-.157E+02 -.344E+02 0.360E+02 0.165E+02 0.369E+02 -.375E+02 -.751E+00 -.251E+01 0.157E+01 0.122E-03 0.111E-03 -.626E-04
-.244E+02 0.354E+02 0.314E+02 0.256E+02 -.378E+02 -.327E+02 -.128E+01 0.243E+01 0.134E+01 0.123E-03 -.802E-04 -.560E-04
-.266E+02 -.155E+02 0.276E+02 0.280E+02 0.161E+02 -.303E+02 -.138E+01 -.573E+00 0.265E+01 0.863E-04 0.117E-04 -.807E-04
-.286E+02 0.162E+02 -.244E+02 0.303E+02 -.181E+02 0.260E+02 -.178E+01 0.184E+01 -.164E+01 0.828E-04 -.502E-04 0.637E-04
-.889E+01 -.395E+02 -.221E+02 0.862E+01 0.421E+02 0.236E+02 0.265E+00 -.262E+01 -.151E+01 0.256E-04 0.588E-04 0.101E-03
0.225E+02 -.161E+02 -.292E+02 -.250E+02 0.177E+02 0.297E+02 0.256E+01 -.161E+01 -.443E+00 -.252E-04 0.884E-04 0.121E-03
-.156E+02 0.342E+01 -.449E+02 0.173E+02 -.319E+01 0.474E+02 -.168E+01 -.239E+00 -.249E+01 0.970E-04 0.317E-04 0.119E-03
0.495E+01 0.450E+02 -.147E+02 -.570E+01 -.479E+02 0.144E+02 0.754E+00 0.294E+01 0.369E+00 0.102E-04 -.112E-03 0.632E-04
0.254E+02 0.737E+02 0.413E+02 -.281E+02 -.798E+02 -.441E+02 0.270E+01 0.614E+01 0.272E+01 -.193E-04 -.465E-04 -.425E-04
0.345E+02 -.420E+02 0.553E+01 -.396E+02 0.471E+02 -.468E+01 0.512E+01 -.502E+01 -.858E+00 0.137E-03 -.162E-03 -.661E-04
-----------------------------------------------------------------------------------------------
0.277E+02 -.338E+01 0.147E+02 -.782E-13 -.711E-14 0.101E-12 -.277E+02 0.338E+01 -.147E+02 -.361E-02 0.930E-03 -.564E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.29167 5.54508 6.24318 -0.013427 -0.004499 0.006908
11.22040 5.88706 6.60303 0.001427 0.000547 0.000407
8.94101 5.37686 5.00648 -0.012115 -0.005344 -0.004250
5.32094 6.92321 6.49075 -0.003989 0.000124 -0.003893
2.56351 5.67189 5.95447 -0.001523 0.003393 -0.004366
4.96681 3.92286 6.30387 0.002697 0.004902 -0.001409
10.62714 5.67780 4.96733 0.013670 -0.000371 0.002381
12.76757 6.62195 6.92925 -0.001283 0.000800 -0.002615
10.25268 5.28041 7.92875 0.002609 0.001103 -0.004956
6.41639 7.15992 5.25179 -0.008511 0.009176 0.028338
4.44447 8.11852 6.64646 -0.000773 -0.002784 0.008331
6.21048 6.69399 7.65960 -0.002173 0.000368 -0.005424
2.20033 7.11817 5.92223 0.001142 0.001749 -0.007544
1.79671 4.98447 7.03618 0.000515 0.005534 -0.009730
2.19888 5.04003 4.64993 0.000807 -0.002902 0.003569
5.90015 3.67641 5.16315 -0.003015 -0.006274 -0.000951
3.82689 2.96177 6.20813 0.010033 0.005798 0.009049
5.71075 3.71015 7.58021 -0.000556 -0.001003 -0.004935
6.07065 7.41816 4.38218 -0.008598 0.008235 -0.010176
11.00103 6.91326 4.21021 0.002833 -0.011280 0.006909
11.24488 4.48298 4.31344 0.004158 0.007048 -0.003455
13.43853 6.89424 5.62025 0.000022 0.003380 0.003353
13.64394 5.71529 7.73339 -0.003678 0.002920 -0.006125
12.63580 7.91157 7.67622 0.001251 -0.005126 0.001323
9.00251 6.06710 8.14909 0.003166 -0.003819 -0.001061
11.10166 5.41108 9.15679 -0.006403 -0.002993 -0.005364
9.88837 3.84272 7.74891 0.002841 0.002483 0.005988
8.56277 4.51817 4.61849 0.006925 0.003890 0.005241
8.21960 6.09052 5.12328 0.011947 -0.015057 -0.005540
-----------------------------------------------------------------------------------
total drift: -0.008620 0.000707 -0.009946
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.6026263098 eV
energy without entropy= -134.6213896518 energy(sigma->0) = -134.60888076
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.968 2.194 0.006 3.169
2 0.969 2.198 0.006 3.173
3 0.957 2.251 0.013 3.221
4 0.681 0.969 0.260 1.910
5 0.693 0.987 0.166 1.846
6 0.693 0.992 0.164 1.848
7 0.678 0.982 0.241 1.902
8 0.690 0.991 0.170 1.851
9 0.690 0.986 0.169 1.845
10 1.245 2.944 0.010 4.199
11 0.151 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.150 0.001 0.000 0.151
14 0.150 0.001 0.000 0.151
15 0.150 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.150
18 0.150 0.001 0.000 0.150
19 0.154 0.006 0.000 0.160
20 0.151 0.001 0.000 0.152
21 0.152 0.001 0.000 0.152
22 0.150 0.001 0.000 0.151
23 0.150 0.001 0.000 0.151
24 0.150 0.001 0.000 0.151
25 0.151 0.001 0.000 0.151
26 0.150 0.001 0.000 0.151
27 0.150 0.001 0.000 0.151
28 0.161 0.004 0.000 0.165
29 0.156 0.004 0.000 0.161
--------------------------------------------------
tot 11.14 15.52 1.21 27.87
total amount of memory used by VASP MPI-rank0 411354. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3187. 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): 141.919
User time (sec): 140.923
System time (sec): 0.996
Elapsed time (sec): 142.074
Maximum memory used (kb): 1189068.
Average memory used (kb): N/A
Minor page faults: 153189
Major page faults: 0
Voluntary context switches: 2309