./iterations/neb0_image06_iter7_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 21:48:55
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 1.01 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 24 1.50 22 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 0.493- 5 1.49
14 0.120 0.415 0.586- 5 1.49
15 0.147 0.420 0.388- 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 1.01
29 0.548 0.507 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)
0.286083940 0.462072860 0.520317970
0.748029870 0.490606230 0.550252510
0.596101080 0.448056050 0.417185530
0.354668880 0.576882450 0.540939270
0.170867480 0.472700920 0.496180320
0.331151830 0.326927110 0.525330990
0.708475290 0.473124970 0.413969540
0.851157800 0.551856990 0.577430360
0.683506840 0.440028740 0.660691990
0.427730640 0.596751000 0.437722150
0.296314270 0.676508330 0.553922560
0.414025260 0.557830440 0.638247520
0.146713160 0.593156820 0.493466680
0.119804240 0.415407720 0.586266140
0.146609510 0.419973520 0.387521750
0.393339870 0.306312590 0.430252640
0.255199970 0.246850920 0.517405420
0.380716460 0.309164370 0.631632240
0.404699920 0.618205920 0.365180040
0.733407320 0.576036160 0.350897850
0.749668540 0.373647920 0.359431640
0.895888590 0.574549510 0.468382800
0.909559320 0.476307570 0.644402000
0.842383620 0.659256430 0.639686840
0.600176820 0.505572410 0.679086020
0.740062190 0.450910870 0.763026170
0.659232660 0.320271080 0.645788760
0.570861110 0.376528730 0.384898820
0.547997460 0.507469720 0.426904040
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)
0.28608394 0.46207286 0.52031797
0.74802987 0.49060623 0.55025251
0.59610108 0.44805605 0.41718553
0.35466888 0.57688245 0.54093927
0.17086748 0.47270092 0.49618032
0.33115183 0.32692711 0.52533099
0.70847529 0.47312497 0.41396954
0.85115780 0.55185699 0.57743036
0.68350684 0.44002874 0.66069199
0.42773064 0.59675100 0.43772215
0.29631427 0.67650833 0.55392256
0.41402526 0.55783044 0.63824752
0.14671316 0.59315682 0.49346668
0.11980424 0.41540772 0.58626614
0.14660951 0.41997352 0.38752175
0.39333987 0.30631259 0.43025264
0.25519997 0.24685092 0.51740542
0.38071646 0.30916437 0.63163224
0.40469992 0.61820592 0.36518004
0.73340732 0.57603616 0.35089785
0.74966854 0.37364792 0.35943164
0.89588859 0.57454951 0.46838280
0.90955932 0.47630757 0.64440200
0.84238362 0.65925643 0.63968684
0.60017682 0.50557241 0.67908602
0.74006219 0.45091087 0.76302617
0.65923266 0.32027108 0.64578876
0.57086111 0.37652873 0.38489882
0.54799746 0.50746972 0.42690404
position of ions in cartesian coordinates (Angst):
4.29125910 5.54487432 6.24381564
11.22044805 5.88727476 6.60303012
8.94151620 5.37667260 5.00622636
5.32003320 6.92258940 6.49127124
2.56301220 5.67241104 5.95416384
4.96727745 3.92312532 6.30397188
10.62712935 5.67749964 4.96763448
12.76736700 6.62228388 6.92916432
10.25260260 5.28034488 7.92830388
6.41595960 7.16101200 5.25266580
4.44471405 8.11809996 6.64707072
6.21037890 6.69396528 7.65897024
2.20069740 7.11788184 5.92160016
1.79706360 4.98489264 7.03519368
2.19914265 5.03968224 4.65026100
5.90009805 3.67575108 5.16303168
3.82799955 2.96221104 6.20886504
5.71074690 3.70997244 7.57958688
6.07049880 7.41847104 4.38216048
11.00110980 6.91243392 4.21077420
11.24502810 4.48377504 4.31317968
13.43832885 6.89459412 5.62059360
13.64338980 5.71569084 7.73282400
12.63575430 7.91107716 7.67624208
9.00265230 6.06686892 8.14903224
11.10093285 5.41093044 9.15631404
9.88848990 3.84325296 7.74946512
8.56291665 4.51834476 4.61878584
8.21996190 6.08963664 5.12284848
--------------------------------------------------------------------------------------------------------
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 411356. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3189. 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 2432
Maximum index for augmentation-charges 4332 (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) : 0.4051843E+03 (-0.1590504E+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 = 1840.34639349
-Hartree energ DENC = -3353.71204280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.59809133
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.03014968
eigenvalues EBANDS = -341.68340360
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 405.18427028 eV
energy without entropy = 405.21441996 energy(sigma->0) = 405.19432017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 601
total energy-change (2. order) :-0.4176448E+03 (-0.3986598E+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 = 1840.34639349
-Hartree energ DENC = -3353.71204280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.59809133
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.00438945
eigenvalues EBANDS = -759.36277841
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12.46056540 eV
energy without entropy = -12.46495485 energy(sigma->0) = -12.46202855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1279202E+03 (-0.1272575E+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 = 1840.34639349
-Hartree energ DENC = -3353.71204280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.59809133
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01523949
eigenvalues EBANDS = -887.29385127
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.38078822 eV
energy without entropy = -140.39602770 energy(sigma->0) = -140.38586805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.8600631E+01 (-0.8581207E+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 = 1840.34639349
-Hartree energ DENC = -3353.71204280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.59809133
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01904404
eigenvalues EBANDS = -895.89828700
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.98141940 eV
energy without entropy = -149.00046344 energy(sigma->0) = -148.98776741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2346413E+00 (-0.2345168E+00)
number of electron 63.9999995 magnetization
augmentation part 1.0278585 magnetization
Broyden mixing:
rms(total) = 0.24763E+01 rms(broyden)= 0.24751E+01
rms(prec ) = 0.27897E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.34639349
-Hartree energ DENC = -3353.71204280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.59809133
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01928067
eigenvalues EBANDS = -896.13316493
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.21606070 eV
energy without entropy = -149.23534137 energy(sigma->0) = -149.22248759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 443
total energy-change (2. order) : 0.1235134E+02 (-0.3704371E+01)
number of electron 64.0000000 magnetization
augmentation part 0.5853422 magnetization
Broyden mixing:
rms(total) = 0.13071E+01 rms(broyden)= 0.13068E+01
rms(prec ) = 0.13996E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2697
1.2697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.34639349
-Hartree energ DENC = -3466.92099502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.41895078
PAW double counting = 3164.70617795 -3066.00496604
entropy T*S EENTRO = 0.02451426
eigenvalues EBANDS = -777.08078983
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.86472298 eV
energy without entropy = -136.88923724 energy(sigma->0) = -136.87289440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.1463775E+01 (-0.4726467E+00)
number of electron 64.0000000 magnetization
augmentation part 0.4630510 magnetization
Broyden mixing:
rms(total) = 0.59966E+00 rms(broyden)= 0.59946E+00
rms(prec ) = 0.66214E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3288
1.2555 1.4021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.34639349
-Hartree energ DENC = -3511.20200829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 85.18352241
PAW double counting = 5304.49456029 -5206.27990421
entropy T*S EENTRO = 0.02154722
eigenvalues EBANDS = -734.61104982
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.40094748 eV
energy without entropy = -135.42249470 energy(sigma->0) = -135.40812989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) : 0.6302971E+00 (-0.9245488E-01)
number of electron 64.0000000 magnetization
augmentation part 0.4940771 magnetization
Broyden mixing:
rms(total) = 0.20695E+00 rms(broyden)= 0.20693E+00
rms(prec ) = 0.24812E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4866
2.2264 1.1167 1.1167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.34639349
-Hartree energ DENC = -3531.94733504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 87.04131070
PAW double counting = 6199.74032298 -6101.72704996
entropy T*S EENTRO = 0.01937945
eigenvalues EBANDS = -714.88966344
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.77065038 eV
energy without entropy = -134.79002983 energy(sigma->0) = -134.77711020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.1581843E+00 (-0.2795355E-01)
number of electron 64.0000000 magnetization
augmentation part 0.4991340 magnetization
Broyden mixing:
rms(total) = 0.58842E-01 rms(broyden)= 0.58796E-01
rms(prec ) = 0.95119E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3829
2.2079 1.1621 1.1621 0.9995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.34639349
-Hartree energ DENC = -3553.59081095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.53836260
PAW double counting = 6657.11615419 -6559.23999636
entropy T*S EENTRO = 0.01860738
eigenvalues EBANDS = -694.44716789
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.61246611 eV
energy without entropy = -134.63107349 energy(sigma->0) = -134.61866857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) : 0.2062260E-01 (-0.5035781E-02)
number of electron 64.0000000 magnetization
augmentation part 0.4928765 magnetization
Broyden mixing:
rms(total) = 0.39996E-01 rms(broyden)= 0.39979E-01
rms(prec ) = 0.68103E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4963
2.0816 2.0816 0.9631 1.1776 1.1776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.34639349
-Hartree energ DENC = -3561.03923288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.82178834
PAW double counting = 6653.18833033 -6555.30374935
entropy T*S EENTRO = 0.01821274
eigenvalues EBANDS = -687.26957761
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59184351 eV
energy without entropy = -134.61005625 energy(sigma->0) = -134.59791443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.9636705E-02 (-0.9797028E-03)
number of electron 64.0000000 magnetization
augmentation part 0.4928558 magnetization
Broyden mixing:
rms(total) = 0.16220E-01 rms(broyden)= 0.16215E-01
rms(prec ) = 0.41574E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5418
2.4862 2.4862 1.0087 1.0087 1.1305 1.1305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.34639349
-Hartree energ DENC = -3566.72193334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.96682546
PAW double counting = 6612.36232403 -6514.44203669
entropy T*S EENTRO = 0.01897938
eigenvalues EBANDS = -681.75875056
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58220681 eV
energy without entropy = -134.60118619 energy(sigma->0) = -134.58853327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.4792878E-02 (-0.7486009E-03)
number of electron 64.0000000 magnetization
augmentation part 0.4928037 magnetization
Broyden mixing:
rms(total) = 0.13038E-01 rms(broyden)= 0.13036E-01
rms(prec ) = 0.27960E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6148
3.0296 2.5400 0.9514 1.2132 1.2132 1.1782 1.1782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.34639349
-Hartree energ DENC = -3572.79227636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.15676918
PAW double counting = 6604.05277453 -6506.11783970
entropy T*S EENTRO = 0.01892937
eigenvalues EBANDS = -675.88815587
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.57741393 eV
energy without entropy = -134.59634330 energy(sigma->0) = -134.58372372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 457
total energy-change (2. order) :-0.4555755E-02 (-0.6370609E-03)
number of electron 64.0000000 magnetization
augmentation part 0.4919937 magnetization
Broyden mixing:
rms(total) = 0.10756E-01 rms(broyden)= 0.10751E-01
rms(prec ) = 0.17849E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7218
3.7868 2.3700 2.3700 0.9680 1.1147 1.1147 1.0249 1.0249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.34639349
-Hartree energ DENC = -3577.03268864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.21516787
PAW double counting = 6580.06242072 -6482.11418212
entropy T*S EENTRO = 0.01829953
eigenvalues EBANDS = -671.72337197
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58196968 eV
energy without entropy = -134.60026921 energy(sigma->0) = -134.58806953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.6256263E-02 (-0.2691073E-03)
number of electron 64.0000000 magnetization
augmentation part 0.4927314 magnetization
Broyden mixing:
rms(total) = 0.57638E-02 rms(broyden)= 0.57602E-02
rms(prec ) = 0.95049E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7754
4.7510 2.4357 2.4357 1.0417 1.0417 1.1984 1.1984 0.9148 0.9612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.34639349
-Hartree energ DENC = -3579.41056196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.25244519
PAW double counting = 6584.10897364 -6486.16050344
entropy T*S EENTRO = 0.01868878
eigenvalues EBANDS = -669.38965309
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58822595 eV
energy without entropy = -134.60691473 energy(sigma->0) = -134.59445554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3908736E-02 (-0.1351864E-03)
number of electron 64.0000000 magnetization
augmentation part 0.4933697 magnetization
Broyden mixing:
rms(total) = 0.52668E-02 rms(broyden)= 0.52630E-02
rms(prec ) = 0.77215E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7661
5.3120 2.4688 2.3589 1.1947 1.1947 1.1001 1.1001 0.9691 0.9811 0.9811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.34639349
-Hartree energ DENC = -3579.98709917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.24600629
PAW double counting = 6581.66717017 -6483.71914869
entropy T*S EENTRO = 0.01885086
eigenvalues EBANDS = -668.81029906
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59213468 eV
energy without entropy = -134.61098554 energy(sigma->0) = -134.59841830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3928150E-02 (-0.3975588E-04)
number of electron 64.0000000 magnetization
augmentation part 0.4930907 magnetization
Broyden mixing:
rms(total) = 0.25365E-02 rms(broyden)= 0.25352E-02
rms(prec ) = 0.45796E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8678
6.1062 2.9121 2.1443 1.9656 1.2211 1.2211 1.0982 0.9423 0.9423 0.9964
0.9964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.34639349
-Hartree energ DENC = -3580.13999907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.23393938
PAW double counting = 6585.13166027 -6487.18378305
entropy T*S EENTRO = 0.01867881
eigenvalues EBANDS = -668.64894409
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59606283 eV
energy without entropy = -134.61474164 energy(sigma->0) = -134.60228910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.3353284E-02 (-0.2933121E-04)
number of electron 64.0000000 magnetization
augmentation part 0.4928567 magnetization
Broyden mixing:
rms(total) = 0.14640E-02 rms(broyden)= 0.14635E-02
rms(prec ) = 0.27124E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9602
7.0771 3.2293 2.2927 2.2927 1.1936 1.1936 1.1914 1.1914 0.9516 0.9516
0.9789 0.9789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.34639349
-Hartree energ DENC = -3580.30505354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.22472339
PAW double counting = 6587.41082667 -6489.46391253
entropy T*S EENTRO = 0.01872541
eigenvalues EBANDS = -668.47711044
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59941611 eV
energy without entropy = -134.61814153 energy(sigma->0) = -134.60565792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1727239E-02 (-0.1534773E-04)
number of electron 64.0000000 magnetization
augmentation part 0.4926273 magnetization
Broyden mixing:
rms(total) = 0.12866E-02 rms(broyden)= 0.12862E-02
rms(prec ) = 0.19562E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9747
7.4464 3.5739 2.3440 2.3440 1.3997 1.3997 0.9926 0.9926 1.1543 1.1543
1.0050 0.9324 0.9324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.34639349
-Hartree energ DENC = -3580.43191766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.22515023
PAW double counting = 6588.26111050 -6490.31483181
entropy T*S EENTRO = 0.01871003
eigenvalues EBANDS = -668.35174957
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.60114335 eV
energy without entropy = -134.61985338 energy(sigma->0) = -134.60738003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.8977990E-03 (-0.5999416E-05)
number of electron 64.0000000 magnetization
augmentation part 0.4927704 magnetization
Broyden mixing:
rms(total) = 0.54869E-03 rms(broyden)= 0.54808E-03
rms(prec ) = 0.97581E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0696
8.1937 4.3488 2.6785 2.3441 1.5595 1.5595 0.9833 0.9833 1.1234 1.1234
1.1086 1.1086 0.9575 0.9023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.34639349
-Hartree energ DENC = -3580.40064721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.22173429
PAW double counting = 6585.97242204 -6488.02559043
entropy T*S EENTRO = 0.01869995
eigenvalues EBANDS = -668.38104471
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.60204115 eV
energy without entropy = -134.62074110 energy(sigma->0) = -134.60827447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 393
total energy-change (2. order) :-0.4388385E-03 (-0.3420109E-05)
number of electron 64.0000000 magnetization
augmentation part 0.4928211 magnetization
Broyden mixing:
rms(total) = 0.55752E-03 rms(broyden)= 0.55730E-03
rms(prec ) = 0.72988E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1059
8.3252 4.9993 2.8821 2.5215 2.0892 1.2870 1.2870 0.9927 0.9927 1.1468
1.1468 1.0801 0.9317 0.9528 0.9528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.34639349
-Hartree energ DENC = -3580.42725745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.22270152
PAW double counting = 6585.37345085 -6487.42656353
entropy T*S EENTRO = 0.01871544
eigenvalues EBANDS = -668.35591174
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.60247999 eV
energy without entropy = -134.62119543 energy(sigma->0) = -134.60871847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1592626E-03 (-0.7658409E-06)
number of electron 64.0000000 magnetization
augmentation part 0.4927969 magnetization
Broyden mixing:
rms(total) = 0.40541E-03 rms(broyden)= 0.40529E-03
rms(prec ) = 0.48997E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1542
8.5932 5.5749 3.1309 2.5128 2.2681 1.4741 1.4741 0.9815 0.9815 1.3781
1.1039 1.1039 1.0148 1.0148 0.9302 0.9302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.34639349
-Hartree energ DENC = -3580.43652334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.22318229
PAW double counting = 6585.21550477 -6487.26844403
entropy T*S EENTRO = 0.01872675
eigenvalues EBANDS = -668.34747062
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.60263925 eV
energy without entropy = -134.62136601 energy(sigma->0) = -134.60888150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.6762383E-04 (-0.1095375E-05)
number of electron 64.0000000 magnetization
augmentation part 0.4927800 magnetization
Broyden mixing:
rms(total) = 0.38673E-03 rms(broyden)= 0.38652E-03
rms(prec ) = 0.44648E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1003
8.6085 5.7930 3.1190 2.3695 2.2601 2.2601 0.9851 0.9851 1.2142 1.2142
1.0717 1.0717 1.1740 0.9407 0.9567 0.9567 0.7251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.34639349
-Hartree energ DENC = -3580.44319804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.22331167
PAW double counting = 6586.05109747 -6488.10404280
entropy T*S EENTRO = 0.01871130
eigenvalues EBANDS = -668.34097141
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.60270688 eV
energy without entropy = -134.62141818 energy(sigma->0) = -134.60894398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.9037038E-05 (-0.2422003E-06)
number of electron 64.0000000 magnetization
augmentation part 0.4927800 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.34639349
-Hartree energ DENC = -3580.44560516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.22333062
PAW double counting = 6586.19075908 -6488.24379602
entropy T*S EENTRO = 0.01870279
eigenvalues EBANDS = -668.33849214
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.60271591 eV
energy without entropy = -134.62141870 energy(sigma->0) = -134.60895018
--------------------------------------------------------------------------------------------------------
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 -72.4514 2 -71.8439 3 -71.9752 4 -93.3778 5 -93.0131
6 -93.0938 7 -92.6284 8 -92.6100 9 -92.5449 10 -80.3267
11 -40.2458 12 -40.1642 13 -40.2410 14 -40.0927 15 -40.1039
16 -40.2166 17 -40.3435 18 -40.2275 19 -44.6296 20 -39.5720
21 -39.5821 22 -39.8662 23 -39.7590 24 -39.7390 25 -39.6536
26 -39.7162 27 -39.7095 28 -42.7414 29 -42.3964
E-fermi : -4.9800 XC(G=0): -1.8625 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6796 2.00000
2 -20.2058 2.00000
3 -20.1897 2.00000
4 -19.4799 2.00000
5 -13.6583 2.00000
6 -13.0670 2.00000
7 -12.6568 2.00000
8 -12.6093 2.00000
9 -12.2692 2.00000
10 -11.2792 2.00000
11 -11.0975 2.00000
12 -10.8015 2.00000
13 -9.4358 2.00000
14 -9.2538 2.00000
15 -9.1526 2.00000
16 -8.8245 2.00000
17 -8.7980 2.00000
18 -8.3337 2.00000
19 -8.2744 2.00000
20 -7.9373 2.00000
21 -7.8794 2.00000
22 -7.6834 2.00000
23 -7.4815 2.00000
24 -7.3391 2.00000
25 -7.2564 2.00000
26 -7.1662 2.00000
27 -7.0957 2.00000
28 -6.9846 2.00000
29 -6.9054 2.00000
30 -5.8919 2.00000
31 -5.3445 2.02717
32 -5.1374 1.97325
33 -0.6247 -0.00000
34 -0.3595 -0.00000
35 -0.0853 -0.00000
36 0.0956 -0.00000
37 0.2541 -0.00000
38 0.4075 0.00000
39 0.5134 0.00000
40 0.6554 0.00000
41 0.7252 0.00000
42 0.7648 0.00000
43 0.9103 0.00000
44 0.9452 0.00000
45 1.0327 0.00000
46 1.1121 0.00000
47 1.2068 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.6794 2.00000
2 -20.2058 2.00000
3 -20.1896 2.00000
4 -19.4799 2.00000
5 -13.6582 2.00000
6 -13.0670 2.00000
7 -12.6568 2.00000
8 -12.6093 2.00000
9 -12.2690 2.00000
10 -11.2790 2.00000
11 -11.0972 2.00000
12 -10.8014 2.00000
13 -9.4357 2.00000
14 -9.2537 2.00000
15 -9.1525 2.00000
16 -8.8244 2.00000
17 -8.7979 2.00000
18 -8.3337 2.00000
19 -8.2743 2.00000
20 -7.9373 2.00000
21 -7.8795 2.00000
22 -7.6834 2.00000
23 -7.4812 2.00000
24 -7.3388 2.00000
25 -7.2563 2.00000
26 -7.1662 2.00000
27 -7.0956 2.00000
28 -6.9846 2.00000
29 -6.9053 2.00000
30 -5.8917 2.00000
31 -5.3442 2.02730
32 -5.1373 1.97287
33 -0.6335 -0.00000
34 -0.2828 -0.00000
35 -0.0504 -0.00000
36 0.1139 -0.00000
37 0.1846 -0.00000
38 0.4474 0.00000
39 0.5080 0.00000
40 0.6976 0.00000
41 0.7795 0.00000
42 0.7992 0.00000
43 0.8516 0.00000
44 0.9112 0.00000
45 0.9735 0.00000
46 1.0328 0.00000
47 1.1629 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.6795 2.00000
2 -20.2058 2.00000
3 -20.1896 2.00000
4 -19.4799 2.00000
5 -13.6581 2.00000
6 -13.0670 2.00000
7 -12.6568 2.00000
8 -12.6093 2.00000
9 -12.2690 2.00000
10 -11.2790 2.00000
11 -11.0973 2.00000
12 -10.8015 2.00000
13 -9.4357 2.00000
14 -9.2537 2.00000
15 -9.1525 2.00000
16 -8.8244 2.00000
17 -8.7979 2.00000
18 -8.3337 2.00000
19 -8.2743 2.00000
20 -7.9372 2.00000
21 -7.8794 2.00000
22 -7.6834 2.00000
23 -7.4813 2.00000
24 -7.3390 2.00000
25 -7.2564 2.00000
26 -7.1663 2.00000
27 -7.0958 2.00000
28 -6.9845 2.00000
29 -6.9054 2.00000
30 -5.8914 2.00000
31 -5.3440 2.02737
32 -5.1371 1.97246
33 -0.6334 -0.00000
34 -0.3542 -0.00000
35 0.0015 -0.00000
36 0.1217 -0.00000
37 0.2684 -0.00000
38 0.3942 0.00000
39 0.5193 0.00000
40 0.5874 0.00000
41 0.6829 0.00000
42 0.7569 0.00000
43 0.8576 0.00000
44 1.0322 0.00000
45 1.0370 0.00000
46 1.1187 0.00000
47 1.1590 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.6794 2.00000
2 -20.2058 2.00000
3 -20.1896 2.00000
4 -19.4798 2.00000
5 -13.6581 2.00000
6 -13.0670 2.00000
7 -12.6567 2.00000
8 -12.6093 2.00000
9 -12.2690 2.00000
10 -11.2788 2.00000
11 -11.0971 2.00000
12 -10.8013 2.00000
13 -9.4356 2.00000
14 -9.2535 2.00000
15 -9.1525 2.00000
16 -8.8243 2.00000
17 -8.7978 2.00000
18 -8.3336 2.00000
19 -8.2741 2.00000
20 -7.9372 2.00000
21 -7.8795 2.00000
22 -7.6834 2.00000
23 -7.4812 2.00000
24 -7.3388 2.00000
25 -7.2562 2.00000
26 -7.1663 2.00000
27 -7.0957 2.00000
28 -6.9845 2.00000
29 -6.9054 2.00000
30 -5.8915 2.00000
31 -5.3439 2.02742
32 -5.1370 1.97217
33 -0.6406 -0.00000
34 -0.2921 -0.00000
35 0.0271 -0.00000
36 0.1653 -0.00000
37 0.2365 -0.00000
38 0.4313 0.00000
39 0.5199 0.00000
40 0.5849 0.00000
41 0.7263 0.00000
42 0.8086 0.00000
43 0.8766 0.00000
44 0.9356 0.00000
45 0.9951 0.00000
46 1.0263 0.00000
47 1.0752 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 -12.870 -0.021
-0.000 -0.000 -0.002 -0.013 -9.878 -0.003 -0.021 -12.988
total augmentation occupancy for first ion, spin component: 1
7.506 -3.432 -0.015 0.003 0.019 0.003 -0.003 -0.007
-3.432 1.646 0.024 0.001 -0.012 -0.003 0.002 0.005
-0.015 0.024 2.360 0.014 0.023 -0.432 -0.009 -0.006
0.003 0.001 0.014 2.059 0.055 -0.009 -0.243 -0.033
0.019 -0.012 0.023 0.055 2.350 -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
-0.007 0.005 -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 2181.88578 -166.87969 -174.66161 185.73514 -68.25497 27.15680
Hartree 2515.28774 544.26083 520.89175 99.07165 -53.03453 19.07245
E(xc) -230.19779 -230.87957 -230.82931 0.15281 -0.01832 0.11515
Local -5337.22400 -1031.85894 -999.57092 -281.03392 121.66179 -41.23702
n-local 108.89849 106.64749 104.36131 1.47272 0.63514 0.39710
augment -20.34749 -20.05426 -20.90947 0.06279 0.22511 -0.27756
Kinetic 773.00731 790.11452 791.98891 -5.46304 -1.19899 -5.24412
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2206802 -3.1803234 -3.2600504 -0.0018531 0.0152201 -0.0171894
in kB -2.3889355 -2.3590010 -2.4181383 -0.0013746 0.0112895 -0.0127502
external PRESSURE = -2.3886916 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 0.247E+02 -.187E+02 -.639E+02 -.235E+02 0.189E+02 0.564E-01 -.126E+01 -.214E+00 -.300E-03 0.808E-03 0.548E-04
-.596E+02 -.998E+01 -.284E+02 0.588E+02 0.104E+02 0.272E+02 0.799E+00 -.446E+00 0.130E+01 0.645E-03 0.264E-03 0.166E-03
0.162E+02 0.457E+02 0.686E+02 -.104E+02 -.452E+02 -.620E+02 -.581E+01 -.546E+00 -.664E+01 -.548E-03 -.875E-03 -.374E-03
0.342E+02 -.956E+02 -.102E+03 -.349E+02 0.966E+02 0.105E+03 0.737E+00 -.108E+01 -.257E+01 -.226E-02 -.109E-02 0.579E-03
0.123E+03 -.302E+01 0.196E+02 -.126E+03 0.347E+01 -.200E+02 0.250E+01 -.462E+00 0.384E+00 0.127E-02 0.101E-03 0.218E-03
-.772E+01 0.141E+03 -.143E+02 0.830E+01 -.143E+03 0.145E+02 -.584E+00 0.212E+01 -.234E+00 -.780E-03 0.113E-02 0.273E-04
-.764E+02 0.132E+01 0.120E+03 0.760E+02 -.177E+01 -.123E+03 0.408E+00 0.448E+00 0.222E+01 0.889E-03 0.163E-03 0.127E-02
-.111E+03 -.604E+02 -.332E+02 0.112E+03 0.610E+02 0.333E+02 -.181E+01 -.665E+00 -.879E-01 -.984E-03 -.559E-03 -.129E-03
0.260E+02 0.479E+02 -.128E+03 -.266E+02 -.485E+02 0.130E+03 0.557E+00 0.634E+00 -.235E+01 0.106E-02 0.491E-03 -.687E-03
-.589E+02 -.119E+03 0.813E+02 0.926E+02 0.113E+03 -.679E+02 -.336E+02 0.538E+01 -.134E+02 -.230E-02 0.528E-03 -.124E-02
0.235E+02 -.465E+02 -.139E+02 -.253E+02 0.490E+02 0.143E+02 0.183E+01 -.253E+01 -.346E+00 -.113E-03 -.930E-04 0.134E-04
-.142E+02 -.806E+01 -.477E+02 0.162E+02 0.758E+01 0.503E+02 -.192E+01 0.476E+00 -.252E+01 -.175E-03 0.241E-06 0.876E-04
0.233E+02 -.360E+02 0.377E+01 -.241E+02 0.390E+02 -.384E+01 0.786E+00 -.300E+01 0.626E-01 0.376E-04 0.191E-04 0.149E-04
0.268E+02 0.173E+02 -.261E+02 -.284E+02 -.187E+02 0.284E+02 0.160E+01 0.142E+01 -.223E+01 0.715E-05 0.203E-04 0.302E-04
0.214E+02 0.154E+02 0.367E+02 -.222E+02 -.167E+02 -.393E+02 0.770E+00 0.129E+01 0.267E+01 0.647E-05 0.210E-04 0.279E-04
-.129E+02 0.297E+02 0.287E+02 0.148E+02 -.302E+02 -.310E+02 -.190E+01 0.516E+00 0.233E+01 -.607E-04 -.428E-04 -.605E-04
0.243E+02 0.411E+02 0.570E+00 -.266E+02 -.431E+02 -.753E+00 0.232E+01 0.202E+01 0.190E+00 -.248E-04 0.282E-04 0.190E-04
-.119E+02 0.249E+02 -.369E+02 0.134E+02 -.253E+02 0.395E+02 -.155E+01 0.450E+00 -.265E+01 -.668E-04 -.441E-04 0.873E-04
0.292E+02 -.400E+02 0.977E+02 -.319E+02 0.422E+02 -.105E+03 0.271E+01 -.221E+01 0.750E+01 -.524E-03 0.275E-03 -.873E-03
-.157E+02 -.344E+02 0.360E+02 0.165E+02 0.369E+02 -.376E+02 -.753E+00 -.251E+01 0.157E+01 0.131E-03 0.116E-03 -.568E-04
-.244E+02 0.354E+02 0.314E+02 0.257E+02 -.378E+02 -.328E+02 -.128E+01 0.243E+01 0.134E+01 0.133E-03 -.827E-04 -.523E-04
-.266E+02 -.155E+02 0.276E+02 0.280E+02 0.161E+02 -.303E+02 -.138E+01 -.573E+00 0.265E+01 0.821E-04 0.825E-05 -.767E-04
-.286E+02 0.162E+02 -.244E+02 0.304E+02 -.181E+02 0.261E+02 -.179E+01 0.185E+01 -.164E+01 0.767E-04 -.488E-04 0.588E-04
-.889E+01 -.395E+02 -.221E+02 0.862E+01 0.421E+02 0.237E+02 0.265E+00 -.263E+01 -.152E+01 0.236E-04 0.519E-04 0.988E-04
0.225E+02 -.161E+02 -.292E+02 -.251E+02 0.177E+02 0.297E+02 0.256E+01 -.161E+01 -.444E+00 -.203E-04 0.921E-04 0.122E-03
-.156E+02 0.342E+01 -.449E+02 0.173E+02 -.319E+01 0.474E+02 -.168E+01 -.239E+00 -.250E+01 0.101E-03 0.331E-04 0.114E-03
0.495E+01 0.450E+02 -.147E+02 -.571E+01 -.479E+02 0.144E+02 0.755E+00 0.294E+01 0.367E+00 0.157E-04 -.112E-03 0.632E-04
0.255E+02 0.737E+02 0.413E+02 -.282E+02 -.799E+02 -.441E+02 0.271E+01 0.615E+01 0.273E+01 -.462E-04 -.105E-03 -.668E-04
0.346E+02 -.420E+02 0.555E+01 -.397E+02 0.471E+02 -.470E+01 0.513E+01 -.502E+01 -.858E+00 0.861E-04 -.116E-03 -.581E-04
-----------------------------------------------------------------------------------------------
0.276E+02 -.335E+01 0.149E+02 0.782E-13 -.284E-13 -.169E-13 -.276E+02 0.335E+01 -.149E+02 -.365E-02 0.984E-03 -.622E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.29126 5.54487 6.24382 -0.018866 -0.007417 0.001798
11.22045 5.88727 6.60303 -0.001656 -0.002712 -0.000145
8.94152 5.37667 5.00623 -0.014039 -0.006853 -0.000192
5.32003 6.92259 6.49127 0.014052 0.014235 -0.015621
2.56301 5.67241 5.95416 0.011904 -0.008909 -0.006056
4.96728 3.92313 6.30397 -0.001613 0.005293 -0.008675
10.62713 5.67750 4.96763 0.021509 0.005929 0.000512
12.76737 6.62228 6.92916 -0.005195 -0.003532 -0.006564
10.25260 5.28034 7.92830 0.003164 0.009903 -0.000461
6.41596 7.16101 5.25267 -0.018501 0.009845 0.007787
4.44471 8.11810 6.64707 -0.008712 0.002320 0.010695
6.21038 6.69397 7.65897 0.001510 -0.003220 0.003579
2.20070 7.11788 5.92160 -0.003017 0.016856 -0.008027
1.79706 4.98489 7.03519 -0.008717 0.000665 0.001201
2.19914 5.03968 4.65026 -0.000827 -0.003645 -0.002868
5.90010 3.67575 5.16303 -0.002216 -0.003388 -0.001331
3.82800 2.96221 6.20887 0.001597 -0.001774 0.007592
5.71075 3.70997 7.57959 0.007797 -0.000763 0.006143
6.07050 7.41847 4.38216 -0.001398 0.001900 0.012925
11.00111 6.91243 4.21077 0.004583 -0.002884 0.002278
11.24503 4.48378 4.31318 0.007847 -0.002536 -0.005175
13.43833 6.89459 5.62059 0.002536 0.004670 -0.002308
13.64339 5.71569 7.73282 0.002005 -0.002338 -0.001392
12.63575 7.91108 7.67624 -0.000081 0.004551 0.006353
9.00265 6.06687 8.14903 -0.000148 -0.001876 -0.002095
11.10093 5.41093 9.15631 -0.001348 -0.002128 0.000168
9.88849 3.84325 7.74947 0.000303 -0.009562 0.001906
8.56292 4.51834 4.61879 0.004695 -0.012947 -0.001068
8.21996 6.08964 5.12285 0.002833 0.000319 -0.000959
-----------------------------------------------------------------------------------
total drift: -0.015108 0.007016 -0.012103
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.6027159145 eV
energy without entropy= -134.6214186996 energy(sigma->0) = -134.60895018
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.969 2.194 0.006 3.169
2 0.969 2.198 0.006 3.173
3 0.957 2.252 0.013 3.222
4 0.681 0.970 0.260 1.911
5 0.693 0.988 0.166 1.847
6 0.693 0.992 0.164 1.849
7 0.679 0.983 0.241 1.903
8 0.690 0.992 0.170 1.852
9 0.690 0.987 0.169 1.846
10 1.245 2.943 0.010 4.199
11 0.151 0.001 0.000 0.152
12 0.152 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 11.15 15.52 1.21 27.87
total amount of memory used by VASP MPI-rank0 411356. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3189. 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): 140.810
User time (sec): 139.766
System time (sec): 1.044
Elapsed time (sec): 140.997
Maximum memory used (kb): 1194152.
Average memory used (kb): N/A
Minor page faults: 165607
Major page faults: 0
Voluntary context switches: 2277