./iterations/neb0_image06_iter9_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 21:54:02
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 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 0.493- 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)
0.286076770 0.462068160 0.520316540
0.748028140 0.490604790 0.550252710
0.596086210 0.448053190 0.417185540
0.354679530 0.576892370 0.540926210
0.170876260 0.472693580 0.496178400
0.331150760 0.326928030 0.525325790
0.708486460 0.473130820 0.413968320
0.851155710 0.551854350 0.577427370
0.683508000 0.440034670 0.660693350
0.427725530 0.596748960 0.437733150
0.296311140 0.676510300 0.553925550
0.414027080 0.557828450 0.638251380
0.146711730 0.593165560 0.493464920
0.119800840 0.415406050 0.586269890
0.146609320 0.419972460 0.387519480
0.393339850 0.306312490 0.430252530
0.255198570 0.246848300 0.517406550
0.380720180 0.309163910 0.631637270
0.404698450 0.618207160 0.365179540
0.733407880 0.576037300 0.350897590
0.749670200 0.373644880 0.359430200
0.895889270 0.574551130 0.468380860
0.909560700 0.476305840 0.644403230
0.842382930 0.659260860 0.639689910
0.600175630 0.505572760 0.679085300
0.740062600 0.450910830 0.763027670
0.659231590 0.320265210 0.645787930
0.570863070 0.376525530 0.384898780
0.547999550 0.507470440 0.426904600
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)
0.28607677 0.46206816 0.52031654
0.74802814 0.49060479 0.55025271
0.59608621 0.44805319 0.41718554
0.35467953 0.57689237 0.54092621
0.17087626 0.47269358 0.49617840
0.33115076 0.32692803 0.52532579
0.70848646 0.47313082 0.41396832
0.85115571 0.55185435 0.57742737
0.68350800 0.44003467 0.66069335
0.42772553 0.59674896 0.43773315
0.29631114 0.67651030 0.55392555
0.41402708 0.55782845 0.63825138
0.14671173 0.59316556 0.49346492
0.11980084 0.41540605 0.58626989
0.14660932 0.41997246 0.38751948
0.39333985 0.30631249 0.43025253
0.25519857 0.24684830 0.51740655
0.38072018 0.30916391 0.63163727
0.40469845 0.61820716 0.36517954
0.73340788 0.57603730 0.35089759
0.74967020 0.37364488 0.35943020
0.89588927 0.57455113 0.46838086
0.90956070 0.47630584 0.64440323
0.84238293 0.65926086 0.63968991
0.60017563 0.50557276 0.67908530
0.74006260 0.45091083 0.76302767
0.65923159 0.32026521 0.64578793
0.57086307 0.37652553 0.38489878
0.54799955 0.50747044 0.42690460
position of ions in cartesian coordinates (Angst):
4.29115155 5.54481792 6.24379848
11.22042210 5.88725748 6.60303252
8.94129315 5.37663828 5.00622648
5.32019295 6.92270844 6.49111452
2.56314390 5.67232296 5.95414080
4.96726140 3.92313636 6.30390948
10.62729690 5.67756984 4.96761984
12.76733565 6.62225220 6.92912844
10.25262000 5.28041604 7.92832020
6.41588295 7.16098752 5.25279780
4.44466710 8.11812360 6.64710660
6.21040620 6.69394140 7.65901656
2.20067595 7.11798672 5.92157904
1.79701260 4.98487260 7.03523868
2.19913980 5.03966952 4.65023376
5.90009775 3.67574988 5.16303036
3.82797855 2.96217960 6.20887860
5.71080270 3.70996692 7.57964724
6.07047675 7.41848592 4.38215448
11.00111820 6.91244760 4.21077108
11.24505300 4.48373856 4.31316240
13.43833905 6.89461356 5.62057032
13.64341050 5.71567008 7.73283876
12.63574395 7.91113032 7.67627892
9.00263445 6.06687312 8.14902360
11.10093900 5.41092996 9.15633204
9.88847385 3.84318252 7.74945516
8.56294605 4.51830636 4.61878536
8.21999325 6.08964528 5.12285520
--------------------------------------------------------------------------------------------------------
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 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) : 0.4051819E+03 (-0.1590503E+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 = 1840.34188685
-Hartree energ DENC = -3353.71027673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.59783339
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.03013504
eigenvalues EBANDS = -341.68282802
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 405.18186201 eV
energy without entropy = 405.21199705 energy(sigma->0) = 405.19190702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 601
total energy-change (2. order) :-0.4176432E+03 (-0.3986603E+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 = 1840.34188685
-Hartree energ DENC = -3353.71027673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.59783339
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.00439805
eigenvalues EBANDS = -759.36054932
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12.46132620 eV
energy without entropy = -12.46572425 energy(sigma->0) = -12.46279222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1279191E+03 (-0.1272565E+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 = 1840.34188685
-Hartree energ DENC = -3353.71027673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.59783339
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01526614
eigenvalues EBANDS = -887.29049410
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.38040289 eV
energy without entropy = -140.39566904 energy(sigma->0) = -140.38549161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.8600611E+01 (-0.8581187E+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 = 1840.34188685
-Hartree energ DENC = -3353.71027673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.59783339
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01908300
eigenvalues EBANDS = -895.89492209
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.98101403 eV
energy without entropy = -149.00009703 energy(sigma->0) = -148.98737503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2346304E+00 (-0.2345062E+00)
number of electron 63.9999995 magnetization
augmentation part 1.0279090 magnetization
Broyden mixing:
rms(total) = 0.24762E+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 = 1840.34188685
-Hartree energ DENC = -3353.71027673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.59783339
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01932006
eigenvalues EBANDS = -896.12978959
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.21564446 eV
energy without entropy = -149.23496452 energy(sigma->0) = -149.22208448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 443
total energy-change (2. order) : 0.1235109E+02 (-0.3704507E+01)
number of electron 64.0000000 magnetization
augmentation part 0.5853792 magnetization
Broyden mixing:
rms(total) = 0.13070E+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 = 1840.34188685
-Hartree energ DENC = -3466.91586522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.41850979
PAW double counting = 3164.64339696 -3065.94211255
entropy T*S EENTRO = 0.02445198
eigenvalues EBANDS = -777.08081039
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.86455114 eV
energy without entropy = -136.88900312 energy(sigma->0) = -136.87270180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.1463616E+01 (-0.4726040E+00)
number of electron 64.0000000 magnetization
augmentation part 0.4630831 magnetization
Broyden mixing:
rms(total) = 0.59966E+00 rms(broyden)= 0.59945E+00
rms(prec ) = 0.66214E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3287
1.2556 1.4019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.34188685
-Hartree energ DENC = -3511.19117402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 85.18275031
PAW double counting = 5304.25066212 -5206.03587549
entropy T*S EENTRO = 0.02156658
eigenvalues EBANDS = -734.61674273
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.40093494 eV
energy without entropy = -135.42250152 energy(sigma->0) = -135.40812380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) : 0.6302479E+00 (-0.9244710E-01)
number of electron 64.0000000 magnetization
augmentation part 0.4941113 magnetization
Broyden mixing:
rms(total) = 0.20698E+00 rms(broyden)= 0.20695E+00
rms(prec ) = 0.24814E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4866
2.2265 1.1166 1.1166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.34188685
-Hartree energ DENC = -3531.93343019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 87.04035904
PAW double counting = 6199.29420260 -6101.28076529
entropy T*S EENTRO = 0.01939694
eigenvalues EBANDS = -714.89832844
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.77068704 eV
energy without entropy = -134.79008398 energy(sigma->0) = -134.77715269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.1582045E+00 (-0.2795269E-01)
number of electron 64.0000000 magnetization
augmentation part 0.4991733 magnetization
Broyden mixing:
rms(total) = 0.58834E-01 rms(broyden)= 0.58788E-01
rms(prec ) = 0.95110E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3828
2.2080 1.1619 1.1619 0.9992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.34188685
-Hartree energ DENC = -3553.57860114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.53762405
PAW double counting = 6656.74974848 -6558.87345183
entropy T*S EENTRO = 0.01864781
eigenvalues EBANDS = -694.45432817
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.61248252 eV
energy without entropy = -134.63113033 energy(sigma->0) = -134.61869846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) : 0.2061702E-01 (-0.5024668E-02)
number of electron 64.0000000 magnetization
augmentation part 0.4929183 magnetization
Broyden mixing:
rms(total) = 0.39989E-01 rms(broyden)= 0.39972E-01
rms(prec ) = 0.68102E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4967
2.0827 2.0827 0.9630 1.1775 1.1775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.34188685
-Hartree energ DENC = -3561.02318647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.82087506
PAW double counting = 6652.84638491 -6554.96166957
entropy T*S EENTRO = 0.01826571
eigenvalues EBANDS = -687.28041343
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59186550 eV
energy without entropy = -134.61013120 energy(sigma->0) = -134.59795407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.9649033E-02 (-0.9814685E-03)
number of electron 64.0000000 magnetization
augmentation part 0.4928905 magnetization
Broyden mixing:
rms(total) = 0.16216E-01 rms(broyden)= 0.16212E-01
rms(prec ) = 0.41557E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5417
2.4867 2.4867 1.0080 1.0080 1.1304 1.1304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.34188685
-Hartree energ DENC = -3566.71759460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.96630125
PAW double counting = 6612.02513497 -6514.10468782
entropy T*S EENTRO = 0.01901695
eigenvalues EBANDS = -681.75826550
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58221647 eV
energy without entropy = -134.60123342 energy(sigma->0) = -134.58855545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.4784065E-02 (-0.7459214E-03)
number of electron 64.0000000 magnetization
augmentation part 0.4928406 magnetization
Broyden mixing:
rms(total) = 0.13035E-01 rms(broyden)= 0.13032E-01
rms(prec ) = 0.27962E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6142
3.0275 2.5390 0.9515 1.2127 1.2127 1.1781 1.1781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.34188685
-Hartree energ DENC = -3572.77612220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.15584478
PAW double counting = 6603.71426541 -6505.77918605
entropy T*S EENTRO = 0.01896473
eigenvalues EBANDS = -675.89907736
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.57743240 eV
energy without entropy = -134.59639713 energy(sigma->0) = -134.58375398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 457
total energy-change (2. order) :-0.4558852E-02 (-0.6348658E-03)
number of electron 64.0000000 magnetization
augmentation part 0.4920354 magnetization
Broyden mixing:
rms(total) = 0.10725E-01 rms(broyden)= 0.10720E-01
rms(prec ) = 0.17833E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7233
3.7913 2.3731 2.3731 0.9679 1.1157 1.1157 1.0247 1.0247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.34188685
-Hartree energ DENC = -3577.01770922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.21452546
PAW double counting = 6579.88195063 -6481.93363084
entropy T*S EENTRO = 0.01835169
eigenvalues EBANDS = -671.73335725
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58199125 eV
energy without entropy = -134.60034294 energy(sigma->0) = -134.58810848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.6282259E-02 (-0.2716261E-03)
number of electron 64.0000000 magnetization
augmentation part 0.4927777 magnetization
Broyden mixing:
rms(total) = 0.57088E-02 rms(broyden)= 0.57052E-02
rms(prec ) = 0.94420E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7754
4.7567 2.4355 2.4355 1.0406 1.0406 1.1971 1.1971 0.9132 0.9618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.34188685
-Hartree energ DENC = -3579.40533569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.25175267
PAW double counting = 6583.80939898 -6485.86081331
entropy T*S EENTRO = 0.01874255
eigenvalues EBANDS = -669.38989699
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58827351 eV
energy without entropy = -134.60701606 energy(sigma->0) = -134.59452103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3861721E-02 (-0.1313848E-03)
number of electron 64.0000000 magnetization
augmentation part 0.4934114 magnetization
Broyden mixing:
rms(total) = 0.52625E-02 rms(broyden)= 0.52588E-02
rms(prec ) = 0.77188E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7662
5.3139 2.4749 2.3534 1.1956 1.1956 1.1000 1.1000 0.9676 0.9805 0.9805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.34188685
-Hartree energ DENC = -3579.97103807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.24513124
PAW double counting = 6581.30267631 -6483.35448936
entropy T*S EENTRO = 0.01888992
eigenvalues EBANDS = -668.82118355
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59213523 eV
energy without entropy = -134.61102515 energy(sigma->0) = -134.59843187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3961051E-02 (-0.4023042E-04)
number of electron 64.0000000 magnetization
augmentation part 0.4931249 magnetization
Broyden mixing:
rms(total) = 0.24977E-02 rms(broyden)= 0.24962E-02
rms(prec ) = 0.45516E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8672
6.1063 2.9107 2.1468 1.9578 1.2201 1.2201 1.0974 0.9451 0.9451 0.9949
0.9949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.34188685
-Hartree energ DENC = -3580.12720394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.23308395
PAW double counting = 6584.80192074 -6486.85390929
entropy T*S EENTRO = 0.01872136
eigenvalues EBANDS = -668.65658740
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59609628 eV
energy without entropy = -134.61481765 energy(sigma->0) = -134.60233674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.3338898E-02 (-0.2897026E-04)
number of electron 64.0000000 magnetization
augmentation part 0.4928850 magnetization
Broyden mixing:
rms(total) = 0.14818E-02 rms(broyden)= 0.14813E-02
rms(prec ) = 0.27238E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9607
7.0800 3.2268 2.2933 2.2933 1.1974 1.1974 1.1910 1.1910 0.9504 0.9504
0.9786 0.9786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.34188685
-Hartree energ DENC = -3580.29291618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.22402305
PAW double counting = 6587.11398637 -6489.16697147
entropy T*S EENTRO = 0.01877014
eigenvalues EBANDS = -668.48420539
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59943518 eV
energy without entropy = -134.61820533 energy(sigma->0) = -134.60569190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1732368E-02 (-0.1524521E-04)
number of electron 64.0000000 magnetization
augmentation part 0.4926666 magnetization
Broyden mixing:
rms(total) = 0.12699E-02 rms(broyden)= 0.12696E-02
rms(prec ) = 0.19414E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9750
7.4490 3.5816 2.3444 2.3444 1.3968 1.3968 0.9911 0.9911 1.1541 1.1541
1.0066 0.9326 0.9326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.34188685
-Hartree energ DENC = -3580.41840288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.22435147
PAW double counting = 6587.92993545 -6489.98353340
entropy T*S EENTRO = 0.01875609
eigenvalues EBANDS = -668.36015256
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.60116755 eV
energy without entropy = -134.61992364 energy(sigma->0) = -134.60741958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.8906615E-03 (-0.5904411E-05)
number of electron 64.0000000 magnetization
augmentation part 0.4928102 magnetization
Broyden mixing:
rms(total) = 0.55406E-03 rms(broyden)= 0.55347E-03
rms(prec ) = 0.98319E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0701
8.1884 4.3515 2.6788 2.3388 1.5548 1.5548 0.9816 0.9816 1.1253 1.1253
1.1922 1.0334 0.9715 0.9038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.34188685
-Hartree energ DENC = -3580.38613215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.22089756
PAW double counting = 6585.69071187 -6487.74374536
entropy T*S EENTRO = 0.01874374
eigenvalues EBANDS = -668.39041215
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.60205821 eV
energy without entropy = -134.62080195 energy(sigma->0) = -134.60830612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 393
total energy-change (2. order) :-0.4453455E-03 (-0.3477349E-05)
number of electron 64.0000000 magnetization
augmentation part 0.4928602 magnetization
Broyden mixing:
rms(total) = 0.54960E-03 rms(broyden)= 0.54938E-03
rms(prec ) = 0.72141E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1105
8.3389 5.0254 2.8940 2.5285 2.0793 1.2939 1.2939 0.9903 0.9903 1.1491
1.1491 1.0866 0.9319 0.9532 0.9532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.34188685
-Hartree energ DENC = -3580.41342811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.22191487
PAW double counting = 6585.08580348 -6487.13877606
entropy T*S EENTRO = 0.01875848
eigenvalues EBANDS = -668.36465450
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.60250356 eV
energy without entropy = -134.62126203 energy(sigma->0) = -134.60875638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1600542E-03 (-0.7739310E-06)
number of electron 64.0000000 magnetization
augmentation part 0.4928352 magnetization
Broyden mixing:
rms(total) = 0.39934E-03 rms(broyden)= 0.39920E-03
rms(prec ) = 0.48215E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1585
8.6122 5.5877 3.1532 2.5221 2.2623 1.4916 1.4916 0.9797 0.9797 1.3447
1.1081 1.1081 1.0142 1.0142 0.9331 0.9331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.34188685
-Hartree energ DENC = -3580.42213865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.22234038
PAW double counting = 6584.89603255 -6486.94883838
entropy T*S EENTRO = 0.01877050
eigenvalues EBANDS = -668.35670830
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.60266361 eV
energy without entropy = -134.62143411 energy(sigma->0) = -134.60892044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 344
total energy-change (2. order) :-0.6617670E-04 (-0.1008694E-05)
number of electron 64.0000000 magnetization
augmentation part 0.4928199 magnetization
Broyden mixing:
rms(total) = 0.36285E-03 rms(broyden)= 0.36267E-03
rms(prec ) = 0.41952E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1066
8.6243 5.8341 3.1578 2.3973 2.3389 2.1296 0.9832 0.9832 1.2227 1.2227
1.0798 1.0798 1.1708 0.9437 0.9567 0.9567 0.7311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.34188685
-Hartree energ DENC = -3580.42980494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.22251343
PAW double counting = 6585.73006304 -6487.78288929
entropy T*S EENTRO = 0.01875677
eigenvalues EBANDS = -668.34924708
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.60272979 eV
energy without entropy = -134.62148656 energy(sigma->0) = -134.60898204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 344
total energy-change (2. order) :-0.9493613E-05 (-0.2503458E-06)
number of electron 64.0000000 magnetization
augmentation part 0.4928199 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.34188685
-Hartree energ DENC = -3580.43231595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.22254243
PAW double counting = 6585.88196042 -6487.93487634
entropy T*S EENTRO = 0.01874828
eigenvalues EBANDS = -668.34667640
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.60273928 eV
energy without entropy = -134.62148756 energy(sigma->0) = -134.60898871
--------------------------------------------------------------------------------------------------------
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 -72.4509 2 -71.8445 3 -71.9749 4 -93.3780 5 -93.0122
6 -93.0934 7 -92.6294 8 -92.6104 9 -92.5452 10 -80.3288
11 -40.2454 12 -40.1636 13 -40.2389 14 -40.0912 15 -40.1031
16 -40.2166 17 -40.3430 18 -40.2263 19 -44.6301 20 -39.5739
21 -39.5827 22 -39.8664 23 -39.7589 24 -39.7385 25 -39.6537
26 -39.7165 27 -39.7087 28 -42.7419 29 -42.3978
E-fermi : -4.9804 XC(G=0): -1.8626 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6819 2.00000
2 -20.2054 2.00000
3 -20.1894 2.00000
4 -19.4806 2.00000
5 -13.6593 2.00000
6 -13.0664 2.00000
7 -12.6569 2.00000
8 -12.6097 2.00000
9 -12.2691 2.00000
10 -11.2797 2.00000
11 -11.0977 2.00000
12 -10.8017 2.00000
13 -9.4357 2.00000
14 -9.2535 2.00000
15 -9.1525 2.00000
16 -8.8248 2.00000
17 -8.7983 2.00000
18 -8.3340 2.00000
19 -8.2747 2.00000
20 -7.9374 2.00000
21 -7.8794 2.00000
22 -7.6826 2.00000
23 -7.4810 2.00000
24 -7.3388 2.00000
25 -7.2562 2.00000
26 -7.1669 2.00000
27 -7.0961 2.00000
28 -6.9849 2.00000
29 -6.9056 2.00000
30 -5.8913 2.00000
31 -5.3443 2.02739
32 -5.1377 1.97303
33 -0.6246 -0.00000
34 -0.3595 -0.00000
35 -0.0853 -0.00000
36 0.0954 -0.00000
37 0.2539 -0.00000
38 0.4075 0.00000
39 0.5133 0.00000
40 0.6555 0.00000
41 0.7250 0.00000
42 0.7648 0.00000
43 0.9103 0.00000
44 0.9451 0.00000
45 1.0325 0.00000
46 1.1120 0.00000
47 1.2067 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.6818 2.00000
2 -20.2053 2.00000
3 -20.1894 2.00000
4 -19.4806 2.00000
5 -13.6592 2.00000
6 -13.0663 2.00000
7 -12.6568 2.00000
8 -12.6097 2.00000
9 -12.2689 2.00000
10 -11.2794 2.00000
11 -11.0975 2.00000
12 -10.8016 2.00000
13 -9.4356 2.00000
14 -9.2534 2.00000
15 -9.1523 2.00000
16 -8.8247 2.00000
17 -8.7982 2.00000
18 -8.3340 2.00000
19 -8.2746 2.00000
20 -7.9373 2.00000
21 -7.8794 2.00000
22 -7.6826 2.00000
23 -7.4808 2.00000
24 -7.3385 2.00000
25 -7.2561 2.00000
26 -7.1669 2.00000
27 -7.0960 2.00000
28 -6.9849 2.00000
29 -6.9055 2.00000
30 -5.8912 2.00000
31 -5.3439 2.02752
32 -5.1375 1.97265
33 -0.6335 -0.00000
34 -0.2826 -0.00000
35 -0.0505 -0.00000
36 0.1138 -0.00000
37 0.1845 -0.00000
38 0.4474 0.00000
39 0.5079 0.00000
40 0.6974 0.00000
41 0.7793 0.00000
42 0.7992 0.00000
43 0.8519 0.00000
44 0.9111 0.00000
45 0.9734 0.00000
46 1.0326 0.00000
47 1.1629 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.6818 2.00000
2 -20.2053 2.00000
3 -20.1894 2.00000
4 -19.4806 2.00000
5 -13.6591 2.00000
6 -13.0663 2.00000
7 -12.6569 2.00000
8 -12.6097 2.00000
9 -12.2689 2.00000
10 -11.2795 2.00000
11 -11.0976 2.00000
12 -10.8017 2.00000
13 -9.4356 2.00000
14 -9.2534 2.00000
15 -9.1524 2.00000
16 -8.8247 2.00000
17 -8.7982 2.00000
18 -8.3340 2.00000
19 -8.2747 2.00000
20 -7.9373 2.00000
21 -7.8793 2.00000
22 -7.6826 2.00000
23 -7.4809 2.00000
24 -7.3387 2.00000
25 -7.2561 2.00000
26 -7.1669 2.00000
27 -7.0962 2.00000
28 -6.9849 2.00000
29 -6.9056 2.00000
30 -5.8909 2.00000
31 -5.3437 2.02759
32 -5.1374 1.97224
33 -0.6334 -0.00000
34 -0.3541 -0.00000
35 0.0015 -0.00000
36 0.1216 -0.00000
37 0.2683 -0.00000
38 0.3941 0.00000
39 0.5193 0.00000
40 0.5873 0.00000
41 0.6830 0.00000
42 0.7568 0.00000
43 0.8576 0.00000
44 1.0321 0.00000
45 1.0369 0.00000
46 1.1185 0.00000
47 1.1591 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.6817 2.00000
2 -20.2053 2.00000
3 -20.1894 2.00000
4 -19.4805 2.00000
5 -13.6591 2.00000
6 -13.0663 2.00000
7 -12.6567 2.00000
8 -12.6097 2.00000
9 -12.2689 2.00000
10 -11.2793 2.00000
11 -11.0974 2.00000
12 -10.8015 2.00000
13 -9.4355 2.00000
14 -9.2532 2.00000
15 -9.1523 2.00000
16 -8.8246 2.00000
17 -8.7981 2.00000
18 -8.3339 2.00000
19 -8.2745 2.00000
20 -7.9373 2.00000
21 -7.8794 2.00000
22 -7.6826 2.00000
23 -7.4808 2.00000
24 -7.3385 2.00000
25 -7.2560 2.00000
26 -7.1669 2.00000
27 -7.0962 2.00000
28 -6.9848 2.00000
29 -6.9056 2.00000
30 -5.8909 2.00000
31 -5.3436 2.02764
32 -5.1373 1.97194
33 -0.6406 -0.00000
34 -0.2919 -0.00000
35 0.0269 -0.00000
36 0.1654 -0.00000
37 0.2364 -0.00000
38 0.4312 0.00000
39 0.5198 0.00000
40 0.5848 0.00000
41 0.7262 0.00000
42 0.8086 0.00000
43 0.8767 0.00000
44 0.9356 0.00000
45 0.9951 0.00000
46 1.0262 0.00000
47 1.0751 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 -12.988
total augmentation occupancy for first ion, spin component: 1
7.506 -3.432 -0.015 0.003 0.019 0.003 -0.002 -0.007
-3.432 1.646 0.024 0.001 -0.012 -0.003 0.002 0.004
-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
-0.002 0.002 -0.009 -0.243 -0.033 0.003 0.033 0.010
-0.007 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 2181.86488 -166.88680 -174.63811 185.69576 -68.25206 27.08189
Hartree 2515.28780 544.27439 520.86397 99.06685 -53.02125 19.06136
E(xc) -230.19673 -230.87785 -230.82840 0.15295 -0.01819 0.11538
Local -5337.20783 -1031.85965 -999.56028 -280.99395 121.64657 -41.16179
n-local 108.88695 106.63306 104.36564 1.47034 0.63161 0.39064
augment -20.34687 -20.05345 -20.90944 0.06304 0.22522 -0.27702
Kinetic 773.00998 790.10779 791.97708 -5.46059 -1.19711 -5.23845
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2325272 -3.1932237 -3.2602584 -0.0056054 0.0147798 -0.0279867
in kB -2.3977230 -2.3685697 -2.4182927 -0.0041578 0.0109629 -0.0207591
external PRESSURE = -2.3948618 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 -.234E+02 0.189E+02 0.566E-01 -.126E+01 -.219E+00 -.297E-03 0.755E-03 0.489E-04
-.596E+02 -.997E+01 -.284E+02 0.588E+02 0.104E+02 0.272E+02 0.800E+00 -.443E+00 0.129E+01 0.596E-03 0.242E-03 0.164E-03
0.162E+02 0.458E+02 0.686E+02 -.104E+02 -.452E+02 -.619E+02 -.580E+01 -.543E+00 -.664E+01 -.481E-03 -.816E-03 -.343E-03
0.343E+02 -.955E+02 -.102E+03 -.350E+02 0.966E+02 0.105E+03 0.723E+00 -.109E+01 -.256E+01 -.216E-02 -.105E-02 0.556E-03
0.123E+03 -.302E+01 0.196E+02 -.126E+03 0.347E+01 -.200E+02 0.249E+01 -.459E+00 0.385E+00 0.121E-02 0.909E-04 0.212E-03
-.773E+01 0.141E+03 -.143E+02 0.831E+01 -.143E+03 0.145E+02 -.582E+00 0.212E+01 -.230E+00 -.751E-03 0.108E-02 0.289E-04
-.763E+02 0.133E+01 0.120E+03 0.759E+02 -.177E+01 -.123E+03 0.392E+00 0.442E+00 0.222E+01 0.720E-03 0.131E-03 0.119E-02
-.111E+03 -.604E+02 -.332E+02 0.112E+03 0.610E+02 0.333E+02 -.181E+01 -.663E+00 -.864E-01 -.919E-03 -.528E-03 -.114E-03
0.260E+02 0.479E+02 -.128E+03 -.266E+02 -.485E+02 0.130E+03 0.556E+00 0.631E+00 -.235E+01 0.992E-03 0.464E-03 -.653E-03
-.590E+02 -.119E+03 0.813E+02 0.926E+02 0.113E+03 -.679E+02 -.337E+02 0.539E+01 -.134E+02 -.216E-02 0.496E-03 -.115E-02
0.235E+02 -.465E+02 -.139E+02 -.253E+02 0.490E+02 0.143E+02 0.183E+01 -.253E+01 -.346E+00 -.110E-03 -.856E-04 0.140E-04
-.142E+02 -.806E+01 -.477E+02 0.162E+02 0.758E+01 0.503E+02 -.192E+01 0.476E+00 -.252E+01 -.167E-03 -.451E-06 0.850E-04
0.233E+02 -.360E+02 0.377E+01 -.241E+02 0.390E+02 -.384E+01 0.786E+00 -.300E+01 0.625E-01 0.352E-04 0.180E-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 0.622E-05 0.191E-04 0.286E-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 0.495E-05 0.196E-04 0.290E-04
-.129E+02 0.297E+02 0.287E+02 0.148E+02 -.302E+02 -.310E+02 -.190E+01 0.516E+00 0.233E+01 -.583E-04 -.413E-04 -.571E-04
0.243E+02 0.411E+02 0.568E+00 -.266E+02 -.431E+02 -.751E+00 0.232E+01 0.202E+01 0.190E+00 -.242E-04 0.282E-04 0.192E-04
-.119E+02 0.249E+02 -.369E+02 0.134E+02 -.253E+02 0.395E+02 -.155E+01 0.450E+00 -.265E+01 -.648E-04 -.435E-04 0.840E-04
0.291E+02 -.400E+02 0.977E+02 -.318E+02 0.422E+02 -.105E+03 0.271E+01 -.220E+01 0.750E+01 -.501E-03 0.263E-03 -.835E-03
-.157E+02 -.344E+02 0.360E+02 0.165E+02 0.369E+02 -.376E+02 -.753E+00 -.251E+01 0.157E+01 0.119E-03 0.107E-03 -.573E-04
-.244E+02 0.354E+02 0.314E+02 0.257E+02 -.378E+02 -.328E+02 -.128E+01 0.243E+01 0.134E+01 0.119E-03 -.758E-04 -.516E-04
-.266E+02 -.155E+02 0.276E+02 0.280E+02 0.161E+02 -.303E+02 -.138E+01 -.574E+00 0.265E+01 0.817E-04 0.831E-05 -.731E-04
-.286E+02 0.162E+02 -.244E+02 0.304E+02 -.181E+02 0.261E+02 -.179E+01 0.185E+01 -.164E+01 0.766E-04 -.456E-04 0.578E-04
-.889E+01 -.395E+02 -.221E+02 0.862E+01 0.421E+02 0.237E+02 0.264E+00 -.263E+01 -.152E+01 0.257E-04 0.501E-04 0.966E-04
0.225E+02 -.161E+02 -.292E+02 -.251E+02 0.177E+02 0.297E+02 0.256E+01 -.161E+01 -.444E+00 -.204E-04 0.865E-04 0.116E-03
-.156E+02 0.342E+01 -.449E+02 0.173E+02 -.319E+01 0.474E+02 -.168E+01 -.238E+00 -.250E+01 0.958E-04 0.322E-04 0.112E-03
0.495E+01 0.450E+02 -.147E+02 -.571E+01 -.479E+02 0.144E+02 0.754E+00 0.294E+01 0.367E+00 0.127E-04 -.105E-03 0.604E-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 -.729E-05 -.215E-04 -.295E-04
0.346E+02 -.421E+02 0.555E+01 -.397E+02 0.471E+02 -.469E+01 0.513E+01 -.503E+01 -.859E+00 0.153E-03 -.176E-03 -.661E-04
-----------------------------------------------------------------------------------------------
0.276E+02 -.334E+01 0.148E+02 0.426E-13 -.355E-13 -.737E-13 -.276E+02 0.334E+01 -.148E+02 -.348E-02 0.911E-03 -.510E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.29115 5.54482 6.24380 -0.011433 -0.003295 0.002425
11.22042 5.88726 6.60303 -0.000920 -0.002008 -0.000693
8.94129 5.37664 5.00623 0.002836 -0.005373 0.000610
5.32019 6.92271 6.49111 0.004453 0.008894 -0.006613
2.56314 5.67232 5.95414 0.011356 -0.006471 -0.004579
4.96726 3.92314 6.30391 -0.001241 0.004413 -0.005701
10.62730 5.67757 4.96762 0.010337 0.001653 0.001021
12.76734 6.62225 6.92913 -0.003937 -0.001737 -0.004752
10.25262 5.28042 7.92832 0.001301 0.006552 -0.000498
6.41588 7.16099 5.25280 -0.015604 0.012979 -0.004321
4.44467 8.11812 6.64711 -0.008022 0.001694 0.010197
6.21041 6.69394 7.65902 0.000419 -0.002848 0.002035
2.20068 7.11799 5.92158 -0.002233 0.013427 -0.008063
1.79701 4.98487 7.03524 -0.007961 0.001336 -0.000173
2.19914 5.03967 4.65023 -0.000942 -0.003727 -0.002918
5.90010 3.67575 5.16303 -0.002122 -0.003345 -0.001894
3.82798 2.96218 6.20888 0.001809 -0.001550 0.007434
5.71080 3.70997 7.57965 0.006484 -0.000352 0.004056
6.07048 7.41849 4.38215 0.000775 0.000444 0.017809
11.00112 6.91245 4.21077 0.004770 -0.001774 0.001606
11.24505 4.48374 4.31316 0.007649 -0.001842 -0.005051
13.43834 6.89461 5.62057 0.002016 0.004531 -0.002200
13.64341 5.71567 7.73284 0.001196 -0.001879 -0.002001
12.63574 7.91113 7.67628 -0.000184 0.003085 0.005355
9.00263 6.06687 8.14902 -0.000233 -0.001622 -0.002037
11.10094 5.41093 9.15633 -0.001359 -0.001852 0.000127
9.88847 3.84318 7.74946 0.000723 -0.007193 0.002172
8.56295 4.51831 4.61879 0.002091 -0.015520 -0.002624
8.21999 6.08965 5.12286 -0.002025 0.003381 -0.000729
-----------------------------------------------------------------------------------
total drift: -0.009792 0.005382 -0.011006
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.6027392811 eV
energy without entropy= -134.6214875569 energy(sigma->0) = -134.60898871
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.902
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 0.151 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 11.15 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): 141.487
User time (sec): 139.991
System time (sec): 1.496
Elapsed time (sec): 141.794
Maximum memory used (kb): 1184328.
Average memory used (kb): N/A
Minor page faults: 157883
Major page faults: 0
Voluntary context switches: 3700