./iterations/neb0_image06_iter20_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 22:22:41
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.75 1.11 0.73 0.32
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE N 08Apr2002 :
energy of atom 1 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.286 0.462 0.520- 4 1.74 5 1.76 6 1.76
2 0.748 0.491 0.550- 8 1.74 9 1.75 7 1.75
3 0.596 0.448 0.417- 28 1.02 29 1.02 7 1.71
4 0.355 0.577 0.541- 12 1.49 11 1.49 10 1.67 1 1.74
5 0.171 0.473 0.496- 13 1.49 14 1.49 15 1.49 1 1.76
6 0.331 0.327 0.525- 18 1.49 17 1.49 16 1.49 1 1.76
7 0.709 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 0.683 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 0.676 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 0.387- 5 1.49
16 0.393 0.306 0.430- 6 1.49
17 0.255 0.247 0.518- 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 0.376 0.385- 3 1.02
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)
0.286039170 0.462043470 0.520375560
0.748006480 0.490609630 0.550245890
0.596097250 0.447985490 0.417168410
0.354661930 0.576925090 0.540929270
0.170916290 0.472665300 0.496109770
0.331185560 0.326955570 0.525298490
0.708536660 0.473114970 0.413984700
0.851109270 0.551882860 0.577386140
0.683486420 0.440082480 0.660673300
0.427640200 0.596914270 0.437823390
0.296260260 0.676494420 0.554083750
0.414043770 0.557776930 0.638233110
0.146735510 0.593257920 0.493327380
0.119758960 0.415435770 0.586207160
0.146632780 0.419890760 0.387489990
0.393338480 0.306229170 0.430213380
0.255276260 0.246830440 0.517531940
0.380800110 0.309145170 0.631632270
0.404674580 0.618260740 0.365253520
0.733444350 0.576005000 0.350939390
0.749737320 0.373677860 0.359359800
0.895879520 0.574640270 0.468369600
0.909529470 0.476318650 0.644346450
0.842359510 0.659276680 0.639750750
0.600153370 0.505564480 0.679057870
0.740007660 0.450900920 0.763014150
0.659230190 0.320240450 0.645844690
0.570888930 0.376398280 0.384901550
0.548003690 0.507445290 0.426868910
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)
0.28603917 0.46204347 0.52037556
0.74800648 0.49060963 0.55024589
0.59609725 0.44798549 0.41716841
0.35466193 0.57692509 0.54092927
0.17091629 0.47266530 0.49610977
0.33118556 0.32695557 0.52529849
0.70853666 0.47311497 0.41398470
0.85110927 0.55188286 0.57738614
0.68348642 0.44008248 0.66067330
0.42764020 0.59691427 0.43782339
0.29626026 0.67649442 0.55408375
0.41404377 0.55777693 0.63823311
0.14673551 0.59325792 0.49332738
0.11975896 0.41543577 0.58620716
0.14663278 0.41989076 0.38748999
0.39333848 0.30622917 0.43021338
0.25527626 0.24683044 0.51753194
0.38080011 0.30914517 0.63163227
0.40467458 0.61826074 0.36525352
0.73344435 0.57600500 0.35093939
0.74973732 0.37367786 0.35935980
0.89587952 0.57464027 0.46836960
0.90952947 0.47631865 0.64434645
0.84235951 0.65927668 0.63975075
0.60015337 0.50556448 0.67905787
0.74000766 0.45090092 0.76301415
0.65923019 0.32024045 0.64584469
0.57088893 0.37639828 0.38490155
0.54800369 0.50744529 0.42686891
position of ions in cartesian coordinates (Angst):
4.29058755 5.54452164 6.24450672
11.22009720 5.88731556 6.60295068
8.94145875 5.37582588 5.00602092
5.31992895 6.92310108 6.49115124
2.56374435 5.67198360 5.95331724
4.96778340 3.92346684 6.30358188
10.62804990 5.67737964 4.96781640
12.76663905 6.62259432 6.92863368
10.25229630 5.28098976 7.92807960
6.41460300 7.16297124 5.25388068
4.44390390 8.11793304 6.64900500
6.21065655 6.69332316 7.65879732
2.20103265 7.11909504 5.91992856
1.79638440 4.98522924 7.03448592
2.19949170 5.03868912 4.64987988
5.90007720 3.67475004 5.16256056
3.82914390 2.96196528 6.21038328
5.71200165 3.70974204 7.57958724
6.07011870 7.41912888 4.38304224
11.00166525 6.91206000 4.21127268
11.24605980 4.48413432 4.31231760
13.43819280 6.89568324 5.62043520
13.64294205 5.71582380 7.73215740
12.63539265 7.91132016 7.67700900
9.00230055 6.06677376 8.14869444
11.10011490 5.41081104 9.15616980
9.88845285 3.84288540 7.75013628
8.56333395 4.51677936 4.61881860
8.22005535 6.08934348 5.12242692
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 39297
k-point 2 : 0.0000 0.5000 0.0000 plane waves: 39224
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 39224
k-point 4 : 0.0000 0.5000 0.5000 plane waves: 39160
maximum and minimum number of plane-waves per node : 39297 39160
maximum number of plane-waves: 39297
maximum index in each direction:
IXMAX= 24 IYMAX= 19 IZMAX= 19
IXMIN= -24 IYMIN= -20 IZMIN= -20
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 98 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
WARNING: aliasing errors must be expected set NGZ to 80 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 411354. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3187. kBytes
fftplans : 79712. kBytes
grid : 179635. kBytes
one-center: 89. kBytes
wavefun : 118731. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 49 NGY = 39 NGZ = 39
(NGX =160 NGY =120 NGZ =120)
gives a total of 74529 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 64.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2431
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) : 0.4051975E+03 (-0.1590521E+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 = 1840.19472997
-Hartree energ DENC = -3353.53081964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.59892837
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.03010266
eigenvalues EBANDS = -341.70063900
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 405.19747859 eV
energy without entropy = 405.22758125 energy(sigma->0) = 405.20751281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 601
total energy-change (2. order) :-0.4176627E+03 (-0.3986727E+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 = 1840.19472997
-Hartree energ DENC = -3353.53081964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.59892837
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.00444269
eigenvalues EBANDS = -759.39785718
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12.46519424 eV
energy without entropy = -12.46963693 energy(sigma->0) = -12.46667514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1279147E+03 (-0.1272528E+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 = 1840.19472997
-Hartree energ DENC = -3353.53081964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.59892837
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01530569
eigenvalues EBANDS = -887.32338466
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.37985872 eV
energy without entropy = -140.39516441 energy(sigma->0) = -140.38496062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.8598843E+01 (-0.8579417E+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 = 1840.19472997
-Hartree energ DENC = -3353.53081964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.59892837
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01917776
eigenvalues EBANDS = -895.92609963
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.97870162 eV
energy without entropy = -148.99787938 energy(sigma->0) = -148.98509421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2344779E+00 (-0.2343551E+00)
number of electron 63.9999999 magnetization
augmentation part 1.0281362 magnetization
Broyden mixing:
rms(total) = 0.24763E+01 rms(broyden)= 0.24752E+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 = 1840.19472997
-Hartree energ DENC = -3353.53081964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.59892837
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01941784
eigenvalues EBANDS = -896.16081759
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.21317950 eV
energy without entropy = -149.23259734 energy(sigma->0) = -149.21965211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 443
total energy-change (2. order) : 0.1234899E+02 (-0.3704649E+01)
number of electron 64.0000003 magnetization
augmentation part 0.5855810 magnetization
Broyden mixing:
rms(total) = 0.13071E+01 rms(broyden)= 0.13069E+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 = 1840.19472997
-Hartree energ DENC = -3466.71949290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.41942677
PAW double counting = 3165.10305364 -3066.40194673
entropy T*S EENTRO = 0.02401983
eigenvalues EBANDS = -777.12996754
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.86418552 eV
energy without entropy = -136.88820534 energy(sigma->0) = -136.87219213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.1463646E+01 (-0.4721175E+00)
number of electron 64.0000003 magnetization
augmentation part 0.4632771 magnetization
Broyden mixing:
rms(total) = 0.59955E+00 rms(broyden)= 0.59935E+00
rms(prec ) = 0.66202E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3286
1.2553 1.4019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.19472997
-Hartree energ DENC = -3510.97918457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 85.18330916
PAW double counting = 5305.22641379 -5207.01183470
entropy T*S EENTRO = 0.02153401
eigenvalues EBANDS = -734.68149846
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.40053935 eV
energy without entropy = -135.42207337 energy(sigma->0) = -135.40771736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) : 0.6298694E+00 (-0.9231447E-01)
number of electron 64.0000002 magnetization
augmentation part 0.4942895 magnetization
Broyden mixing:
rms(total) = 0.20699E+00 rms(broyden)= 0.20697E+00
rms(prec ) = 0.24812E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4867
2.2269 1.1166 1.1166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.19472997
-Hartree energ DENC = -3531.70990882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 87.04052441
PAW double counting = 6200.13704531 -6102.12380867
entropy T*S EENTRO = 0.01940247
eigenvalues EBANDS = -714.97464606
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.77066995 eV
energy without entropy = -134.79007242 energy(sigma->0) = -134.77713744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.1581188E+00 (-0.2793244E-01)
number of electron 64.0000003 magnetization
augmentation part 0.4993828 magnetization
Broyden mixing:
rms(total) = 0.58788E-01 rms(broyden)= 0.58742E-01
rms(prec ) = 0.95047E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3824
2.2082 1.1616 1.1616 0.9981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.19472997
-Hartree energ DENC = -3553.35417453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.53824367
PAW double counting = 6658.04202054 -6560.16598273
entropy T*S EENTRO = 0.01872661
eigenvalues EBANDS = -694.53210615
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.61255119 eV
energy without entropy = -134.63127779 energy(sigma->0) = -134.61879339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) : 0.2057492E-01 (-0.4989339E-02)
number of electron 64.0000003 magnetization
augmentation part 0.4931440 magnetization
Broyden mixing:
rms(total) = 0.39961E-01 rms(broyden)= 0.39944E-01
rms(prec ) = 0.68066E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4981
2.0858 2.0858 0.9632 1.1780 1.1780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.19472997
-Hartree energ DENC = -3560.78629900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.82076684
PAW double counting = 6654.08699215 -6556.20251789
entropy T*S EENTRO = 0.01836015
eigenvalues EBANDS = -687.36999992
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59197627 eV
energy without entropy = -134.61033642 energy(sigma->0) = -134.59809632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.9667950E-02 (-0.9809260E-03)
number of electron 64.0000003 magnetization
augmentation part 0.4930702 magnetization
Broyden mixing:
rms(total) = 0.16224E-01 rms(broyden)= 0.16219E-01
rms(prec ) = 0.41492E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5411
2.4871 2.4871 1.0056 1.0056 1.1304 1.1304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.19472997
-Hartree energ DENC = -3566.51195079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.96755357
PAW double counting = 6613.45958774 -6515.53943928
entropy T*S EENTRO = 0.01906372
eigenvalues EBANDS = -681.81784469
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58230832 eV
energy without entropy = -134.60137204 energy(sigma->0) = -134.58866289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.4733292E-02 (-0.7350847E-03)
number of electron 64.0000003 magnetization
augmentation part 0.4930301 magnetization
Broyden mixing:
rms(total) = 0.13057E-01 rms(broyden)= 0.13054E-01
rms(prec ) = 0.27986E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6123
3.0179 2.5388 0.9515 1.2102 1.2102 1.1787 1.1787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.19472997
-Hartree energ DENC = -3572.52332888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.15540811
PAW double counting = 6605.09348876 -6507.15874372
entropy T*S EENTRO = 0.01901574
eigenvalues EBANDS = -676.00413645
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.57757503 eV
energy without entropy = -134.59659077 energy(sigma->0) = -134.58391361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 457
total energy-change (2. order) :-0.4557107E-02 (-0.6251052E-03)
number of electron 64.0000003 magnetization
augmentation part 0.4922769 magnetization
Broyden mixing:
rms(total) = 0.10647E-01 rms(broyden)= 0.10641E-01
rms(prec ) = 0.17798E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7303
3.8306 2.3812 2.3812 0.9686 1.1202 1.1202 1.0200 1.0200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.19472997
-Hartree energ DENC = -3576.75502726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.21440517
PAW double counting = 6581.51736110 -6483.56944831
entropy T*S EENTRO = 0.01844768
eigenvalues EBANDS = -671.84859193
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58213214 eV
energy without entropy = -134.60057982 energy(sigma->0) = -134.58828136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.6303047E-02 (-0.2738136E-03)
number of electron 64.0000003 magnetization
augmentation part 0.4929924 magnetization
Broyden mixing:
rms(total) = 0.57117E-02 rms(broyden)= 0.57081E-02
rms(prec ) = 0.93932E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7730
4.7529 2.4332 2.4332 1.0379 1.0379 1.1941 1.1941 0.9119 0.9617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.19472997
-Hartree energ DENC = -3579.20130557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.25265578
PAW double counting = 6585.16444645 -6487.21620024
entropy T*S EENTRO = 0.01882374
eigenvalues EBANDS = -669.44757674
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58843518 eV
energy without entropy = -134.60725892 energy(sigma->0) = -134.59470976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3796094E-02 (-0.1266974E-03)
number of electron 64.0000003 magnetization
augmentation part 0.4936395 magnetization
Broyden mixing:
rms(total) = 0.52697E-02 rms(broyden)= 0.52661E-02
rms(prec ) = 0.77299E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7627
5.2962 2.4769 2.3463 1.1975 1.1975 0.9660 1.0946 1.0946 0.9786 0.9786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.19472997
-Hartree energ DENC = -3579.71851528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.24495529
PAW double counting = 6582.60600194 -6484.65811430
entropy T*S EENTRO = 0.01894826
eigenvalues EBANDS = -668.92622859
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59223128 eV
energy without entropy = -134.61117954 energy(sigma->0) = -134.59854736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.4032747E-02 (-0.4130608E-04)
number of electron 64.0000003 magnetization
augmentation part 0.4933182 magnetization
Broyden mixing:
rms(total) = 0.24772E-02 rms(broyden)= 0.24757E-02
rms(prec ) = 0.45331E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8589
6.0754 2.8934 2.1794 1.8756 1.2236 1.2236 1.0935 0.9495 0.9495 0.9919
0.9919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.19472997
-Hartree energ DENC = -3579.88619923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.23318044
PAW double counting = 6586.28914663 -6488.34155016
entropy T*S EENTRO = 0.01879241
eigenvalues EBANDS = -668.75035551
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59626402 eV
energy without entropy = -134.61505644 energy(sigma->0) = -134.60252816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.3212709E-02 (-0.2625623E-04)
number of electron 64.0000003 magnetization
augmentation part 0.4930940 magnetization
Broyden mixing:
rms(total) = 0.15112E-02 rms(broyden)= 0.15107E-02
rms(prec ) = 0.27804E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9619
7.0935 3.2111 2.2897 2.2897 1.2062 1.2062 1.1916 1.1916 0.9542 0.9542
0.9774 0.9774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.19472997
-Hartree energ DENC = -3580.04602135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.22439588
PAW double counting = 6588.50113431 -6490.55448967
entropy T*S EENTRO = 0.01884456
eigenvalues EBANDS = -668.58406187
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59947673 eV
energy without entropy = -134.61832129 energy(sigma->0) = -134.60575825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1831196E-02 (-0.1675802E-04)
number of electron 64.0000003 magnetization
augmentation part 0.4929106 magnetization
Broyden mixing:
rms(total) = 0.12076E-02 rms(broyden)= 0.12072E-02
rms(prec ) = 0.18884E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9713
7.4220 3.6021 2.3505 2.3505 1.3555 1.3555 0.9893 0.9893 1.1639 1.1639
1.0266 0.9285 0.9285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.19472997
-Hartree energ DENC = -3580.17367404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.22437341
PAW double counting = 6589.34203053 -6491.39593423
entropy T*S EENTRO = 0.01882792
eigenvalues EBANDS = -668.45765293
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.60130793 eV
energy without entropy = -134.62013585 energy(sigma->0) = -134.60758390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.8648767E-03 (-0.5368720E-05)
number of electron 64.0000003 magnetization
augmentation part 0.4930149 magnetization
Broyden mixing:
rms(total) = 0.65222E-03 rms(broyden)= 0.65169E-03
rms(prec ) = 0.10673E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0619
8.1539 4.3017 2.6468 2.3570 1.5522 1.5522 0.9776 0.9776 1.1334 1.1334
1.1697 1.0260 0.9917 0.8928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.19472997
-Hartree energ DENC = -3580.14468734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.22098243
PAW double counting = 6587.34377600 -6489.39720807
entropy T*S EENTRO = 0.01880924
eigenvalues EBANDS = -668.48456647
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.60217281 eV
energy without entropy = -134.62098204 energy(sigma->0) = -134.60844255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.4590679E-03 (-0.3824068E-05)
number of electron 64.0000003 magnetization
augmentation part 0.4930564 magnetization
Broyden mixing:
rms(total) = 0.56919E-03 rms(broyden)= 0.56894E-03
rms(prec ) = 0.74739E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0991
8.3204 4.9586 2.8015 2.5779 2.0545 0.9885 0.9885 1.1720 1.1720 1.2263
1.2263 1.1460 0.9379 0.9579 0.9579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.19472997
-Hartree energ DENC = -3580.17053983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.22198578
PAW double counting = 6586.62455207 -6488.67792520
entropy T*S EENTRO = 0.01882614
eigenvalues EBANDS = -668.46025225
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.60263187 eV
energy without entropy = -134.62145801 energy(sigma->0) = -134.60890725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 344
total energy-change (2. order) :-0.1603204E-03 (-0.8984062E-06)
number of electron 64.0000003 magnetization
augmentation part 0.4930399 magnetization
Broyden mixing:
rms(total) = 0.45456E-03 rms(broyden)= 0.45432E-03
rms(prec ) = 0.54162E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1326
8.5875 5.3771 3.1100 2.4482 2.2905 1.4603 1.4603 0.9736 0.9736 1.1150
1.1150 1.1562 1.1562 1.0164 0.9409 0.9409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.19472997
-Hartree energ DENC = -3580.17635774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.22221402
PAW double counting = 6586.27043231 -6488.32360218
entropy T*S EENTRO = 0.01884303
eigenvalues EBANDS = -668.45504303
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.60279219 eV
energy without entropy = -134.62163522 energy(sigma->0) = -134.60907320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 329
total energy-change (2. order) :-0.6795833E-04 (-0.1048502E-05)
number of electron 64.0000003 magnetization
augmentation part 0.4930737 magnetization
Broyden mixing:
rms(total) = 0.45432E-03 rms(broyden)= 0.45413E-03
rms(prec ) = 0.52294E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0803
8.5663 5.7052 3.1232 2.3429 2.3429 1.8739 1.3155 1.1818 1.1818 0.9807
0.9807 1.0522 1.0522 0.9609 0.9609 0.9536 0.7899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.19472997
-Hartree energ DENC = -3580.18296571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.22242019
PAW double counting = 6587.03787843 -6489.09098789
entropy T*S EENTRO = 0.01882968
eigenvalues EBANDS = -668.44875626
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.60286015 eV
energy without entropy = -134.62168984 energy(sigma->0) = -134.60913671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 344
total energy-change (2. order) :-0.9619933E-05 (-0.2827790E-06)
number of electron 64.0000003 magnetization
augmentation part 0.4930737 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.19472997
-Hartree energ DENC = -3580.18765289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.22259940
PAW double counting = 6587.26927886 -6489.32251979
entropy T*S EENTRO = 0.01882199
eigenvalues EBANDS = -668.44411875
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.60286977 eV
energy without entropy = -134.62169177 energy(sigma->0) = -134.60914377
--------------------------------------------------------------------------------------------------------
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 -72.4525 2 -71.8485 3 -71.9772 4 -93.3788 5 -93.0114
6 -93.0931 7 -92.6315 8 -92.6116 9 -92.5457 10 -80.3360
11 -40.2445 12 -40.1606 13 -40.2303 14 -40.0864 15 -40.1027
16 -40.2185 17 -40.3414 18 -40.2209 19 -44.6424 20 -39.5773
21 -39.5838 22 -39.8679 23 -39.7569 24 -39.7367 25 -39.6564
26 -39.7172 27 -39.7045 28 -42.7392 29 -42.3972
E-fermi : -4.9827 XC(G=0): -1.8623 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6938 2.00000
2 -20.2076 2.00000
3 -20.1892 2.00000
4 -19.4847 2.00000
5 -13.6665 2.00000
6 -13.0659 2.00000
7 -12.6579 2.00000
8 -12.6124 2.00000
9 -12.2709 2.00000
10 -11.2788 2.00000
11 -11.0978 2.00000
12 -10.8027 2.00000
13 -9.4366 2.00000
14 -9.2545 2.00000
15 -9.1538 2.00000
16 -8.8271 2.00000
17 -8.8009 2.00000
18 -8.3356 2.00000
19 -8.2764 2.00000
20 -7.9386 2.00000
21 -7.8801 2.00000
22 -7.6804 2.00000
23 -7.4804 2.00000
24 -7.3396 2.00000
25 -7.2550 2.00000
26 -7.1684 2.00000
27 -7.0975 2.00000
28 -6.9850 2.00000
29 -6.9056 2.00000
30 -5.8926 2.00000
31 -5.3457 2.02775
32 -5.1399 1.97267
33 -0.6245 -0.00000
34 -0.3590 -0.00000
35 -0.0847 -0.00000
36 0.0956 -0.00000
37 0.2538 -0.00000
38 0.4075 0.00000
39 0.5136 0.00000
40 0.6557 0.00000
41 0.7252 0.00000
42 0.7651 0.00000
43 0.9105 0.00000
44 0.9452 0.00000
45 1.0315 0.00000
46 1.1125 0.00000
47 1.2067 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.6937 2.00000
2 -20.2076 2.00000
3 -20.1892 2.00000
4 -19.4847 2.00000
5 -13.6664 2.00000
6 -13.0659 2.00000
7 -12.6578 2.00000
8 -12.6124 2.00000
9 -12.2708 2.00000
10 -11.2785 2.00000
11 -11.0975 2.00000
12 -10.8026 2.00000
13 -9.4365 2.00000
14 -9.2544 2.00000
15 -9.1537 2.00000
16 -8.8270 2.00000
17 -8.8008 2.00000
18 -8.3356 2.00000
19 -8.2763 2.00000
20 -7.9386 2.00000
21 -7.8801 2.00000
22 -7.6804 2.00000
23 -7.4802 2.00000
24 -7.3393 2.00000
25 -7.2549 2.00000
26 -7.1684 2.00000
27 -7.0974 2.00000
28 -6.9850 2.00000
29 -6.9055 2.00000
30 -5.8924 2.00000
31 -5.3453 2.02788
32 -5.1398 1.97230
33 -0.6334 -0.00000
34 -0.2821 -0.00000
35 -0.0502 -0.00000
36 0.1140 -0.00000
37 0.1843 -0.00000
38 0.4472 0.00000
39 0.5079 0.00000
40 0.6978 0.00000
41 0.7792 0.00000
42 0.7998 0.00000
43 0.8534 0.00000
44 0.9116 0.00000
45 0.9722 0.00000
46 1.0335 0.00000
47 1.1617 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.6937 2.00000
2 -20.2076 2.00000
3 -20.1892 2.00000
4 -19.4847 2.00000
5 -13.6663 2.00000
6 -13.0659 2.00000
7 -12.6579 2.00000
8 -12.6124 2.00000
9 -12.2708 2.00000
10 -11.2786 2.00000
11 -11.0976 2.00000
12 -10.8027 2.00000
13 -9.4365 2.00000
14 -9.2544 2.00000
15 -9.1538 2.00000
16 -8.8270 2.00000
17 -8.8008 2.00000
18 -8.3355 2.00000
19 -8.2764 2.00000
20 -7.9385 2.00000
21 -7.8800 2.00000
22 -7.6804 2.00000
23 -7.4803 2.00000
24 -7.3395 2.00000
25 -7.2549 2.00000
26 -7.1685 2.00000
27 -7.0976 2.00000
28 -6.9849 2.00000
29 -6.9056 2.00000
30 -5.8921 2.00000
31 -5.3452 2.02795
32 -5.1396 1.97187
33 -0.6333 -0.00000
34 -0.3534 -0.00000
35 0.0016 -0.00000
36 0.1221 -0.00000
37 0.2683 -0.00000
38 0.3941 0.00000
39 0.5195 0.00000
40 0.5879 0.00000
41 0.6829 0.00000
42 0.7569 0.00000
43 0.8574 0.00000
44 1.0315 0.00000
45 1.0376 0.00000
46 1.1187 0.00000
47 1.1584 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.6936 2.00000
2 -20.2076 2.00000
3 -20.1892 2.00000
4 -19.4847 2.00000
5 -13.6663 2.00000
6 -13.0658 2.00000
7 -12.6577 2.00000
8 -12.6124 2.00000
9 -12.2708 2.00000
10 -11.2784 2.00000
11 -11.0974 2.00000
12 -10.8025 2.00000
13 -9.4365 2.00000
14 -9.2542 2.00000
15 -9.1537 2.00000
16 -8.8270 2.00000
17 -8.8007 2.00000
18 -8.3355 2.00000
19 -8.2762 2.00000
20 -7.9385 2.00000
21 -7.8801 2.00000
22 -7.6804 2.00000
23 -7.4802 2.00000
24 -7.3393 2.00000
25 -7.2548 2.00000
26 -7.1685 2.00000
27 -7.0976 2.00000
28 -6.9849 2.00000
29 -6.9055 2.00000
30 -5.8921 2.00000
31 -5.3450 2.02800
32 -5.1395 1.97158
33 -0.6405 -0.00000
34 -0.2912 -0.00000
35 0.0268 -0.00000
36 0.1654 -0.00000
37 0.2361 -0.00000
38 0.4316 0.00000
39 0.5199 0.00000
40 0.5850 0.00000
41 0.7269 0.00000
42 0.8086 0.00000
43 0.8776 0.00000
44 0.9351 0.00000
45 0.9954 0.00000
46 1.0264 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 -9.879
0.000 0.001 -9.879 -0.004 -0.002 -12.989 -0.006 -0.002
0.000 0.000 -0.004 -9.802 -0.013 -0.006 -12.870 -0.021
-0.000 -0.000 -0.002 -0.013 -9.879 -0.002 -0.021 -12.988
total augmentation occupancy for first ion, spin component: 1
7.508 -3.433 -0.016 0.001 0.018 0.003 -0.002 -0.006
-3.433 1.646 0.025 0.003 -0.011 -0.003 0.001 0.004
-0.016 0.025 2.359 0.014 0.023 -0.432 -0.009 -0.006
0.001 0.003 0.014 2.059 0.055 -0.009 -0.243 -0.033
0.018 -0.011 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 0.001 -0.009 -0.243 -0.033 0.003 0.033 0.010
-0.006 0.004 -0.006 -0.033 -0.430 0.002 0.010 0.086
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald 2181.13551 -166.52065 -174.42206 186.04107 -68.15412 27.03951
Hartree 2514.66477 544.74502 520.77992 99.25584 -52.90412 19.12416
E(xc) -230.19844 -230.87524 -230.82850 0.15391 -0.01759 0.11634
Local -5335.87330 -1032.72881 -999.62949 -281.49739 121.42637 -41.19640
n-local 108.90262 106.59933 104.37622 1.46570 0.62721 0.36565
augment -20.34447 -20.04832 -20.90942 0.06156 0.22488 -0.27517
Kinetic 773.03631 790.09412 791.96458 -5.47975 -1.20885 -5.20466
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2077012 -3.2652506 -3.1994608 0.0009506 -0.0062165 -0.0305705
in kB -2.3793084 -2.4219956 -2.3731961 0.0007051 -0.0046111 -0.0226756
external PRESSURE = -2.3915000 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
-----------------------------------------------------------------------------------------------
0.637E+02 0.247E+02 -.189E+02 -.638E+02 -.234E+02 0.191E+02 0.715E-01 -.126E+01 -.281E+00 -.260E-03 0.664E-03 0.118E-03
-.596E+02 -.996E+01 -.285E+02 0.588E+02 0.104E+02 0.272E+02 0.803E+00 -.437E+00 0.128E+01 0.455E-03 0.191E-03 0.284E-03
0.163E+02 0.458E+02 0.687E+02 -.105E+02 -.452E+02 -.620E+02 -.581E+01 -.537E+00 -.663E+01 -.262E-03 -.767E-03 -.253E-03
0.344E+02 -.953E+02 -.102E+03 -.351E+02 0.964E+02 0.105E+03 0.683E+00 -.111E+01 -.253E+01 -.248E-02 -.112E-02 0.105E-02
0.124E+03 -.306E+01 0.197E+02 -.126E+03 0.350E+01 -.201E+02 0.245E+01 -.420E+00 0.387E+00 0.114E-02 0.912E-04 0.268E-03
-.783E+01 0.141E+03 -.142E+02 0.840E+01 -.143E+03 0.144E+02 -.560E+00 0.213E+01 -.225E+00 -.697E-03 0.107E-02 0.699E-04
-.762E+02 0.140E+01 0.121E+03 0.758E+02 -.183E+01 -.123E+03 0.353E+00 0.418E+00 0.221E+01 0.269E-03 0.102E-04 0.730E-03
-.111E+03 -.604E+02 -.332E+02 0.112E+03 0.611E+02 0.333E+02 -.181E+01 -.647E+00 -.880E-01 -.420E-03 -.283E-03 -.166E-04
0.260E+02 0.478E+02 -.128E+03 -.266E+02 -.485E+02 0.130E+03 0.553E+00 0.614E+00 -.236E+01 0.620E-03 0.296E-03 -.290E-03
-.591E+02 -.119E+03 0.812E+02 0.928E+02 0.114E+03 -.678E+02 -.337E+02 0.530E+01 -.134E+02 -.274E-02 0.501E-03 -.117E-02
0.235E+02 -.464E+02 -.140E+02 -.254E+02 0.490E+02 0.143E+02 0.183E+01 -.253E+01 -.350E+00 -.115E-03 -.102E-03 0.389E-04
-.142E+02 -.803E+01 -.477E+02 0.162E+02 0.755E+01 0.502E+02 -.192E+01 0.478E+00 -.251E+01 -.186E-03 -.130E-04 0.118E-03
0.233E+02 -.360E+02 0.380E+01 -.240E+02 0.390E+02 -.387E+01 0.784E+00 -.299E+01 0.638E-01 0.368E-04 0.277E-05 0.258E-04
0.268E+02 0.172E+02 -.261E+02 -.284E+02 -.187E+02 0.284E+02 0.160E+01 0.141E+01 -.223E+01 0.157E-04 0.338E-04 0.220E-04
0.214E+02 0.155E+02 0.366E+02 -.222E+02 -.168E+02 -.393E+02 0.771E+00 0.130E+01 0.267E+01 0.458E-05 0.217E-04 0.455E-04
-.129E+02 0.297E+02 0.287E+02 0.148E+02 -.302E+02 -.310E+02 -.190E+01 0.520E+00 0.233E+01 -.607E-04 -.318E-04 -.446E-04
0.243E+02 0.411E+02 0.524E+00 -.266E+02 -.431E+02 -.705E+00 0.232E+01 0.203E+01 0.186E+00 -.103E-04 0.486E-04 0.220E-04
-.119E+02 0.249E+02 -.368E+02 0.134E+02 -.253E+02 0.395E+02 -.155E+01 0.451E+00 -.265E+01 -.635E-04 -.294E-04 0.819E-04
0.291E+02 -.399E+02 0.978E+02 -.318E+02 0.421E+02 -.105E+03 0.270E+01 -.220E+01 0.752E+01 -.694E-03 0.376E-03 -.123E-02
-.157E+02 -.344E+02 0.360E+02 0.165E+02 0.369E+02 -.376E+02 -.753E+00 -.251E+01 0.157E+01 0.957E-04 0.878E-04 -.641E-04
-.244E+02 0.354E+02 0.314E+02 0.257E+02 -.378E+02 -.328E+02 -.128E+01 0.243E+01 0.135E+01 0.810E-04 -.594E-04 -.526E-04
-.267E+02 -.155E+02 0.276E+02 0.280E+02 0.161E+02 -.303E+02 -.138E+01 -.575E+00 0.265E+01 0.104E-03 0.182E-04 -.496E-04
-.286E+02 0.162E+02 -.244E+02 0.304E+02 -.181E+02 0.260E+02 -.179E+01 0.185E+01 -.164E+01 0.921E-04 -.195E-04 0.442E-04
-.890E+01 -.395E+02 -.222E+02 0.863E+01 0.421E+02 0.237E+02 0.263E+00 -.262E+01 -.152E+01 0.498E-04 0.366E-04 0.888E-04
0.225E+02 -.161E+02 -.292E+02 -.251E+02 0.177E+02 0.297E+02 0.257E+01 -.161E+01 -.445E+00 -.942E-05 0.579E-04 0.116E-03
-.156E+02 0.344E+01 -.449E+02 0.173E+02 -.320E+01 0.474E+02 -.168E+01 -.236E+00 -.250E+01 0.539E-04 0.241E-04 0.949E-04
0.494E+01 0.450E+02 -.148E+02 -.569E+01 -.479E+02 0.144E+02 0.752E+00 0.294E+01 0.364E+00 -.635E-05 -.692E-04 0.740E-04
0.254E+02 0.737E+02 0.413E+02 -.281E+02 -.799E+02 -.440E+02 0.270E+01 0.614E+01 0.272E+01 0.775E-04 0.143E-03 0.549E-04
0.346E+02 -.421E+02 0.559E+01 -.397E+02 0.471E+02 -.474E+01 0.512E+01 -.502E+01 -.856E+00 0.382E-03 -.374E-03 -.872E-04
-----------------------------------------------------------------------------------------------
0.277E+02 -.328E+01 0.149E+02 -.711E-13 0.142E-13 -.444E-13 -.277E+02 0.329E+01 -.149E+02 -.452E-02 0.804E-03 0.907E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.29059 5.54452 6.24451 0.015952 0.007551 -0.001854
11.22010 5.88732 6.60295 0.001340 -0.000322 0.000426
8.94146 5.37583 5.00602 0.000845 -0.004147 -0.003744
5.31993 6.92310 6.49115 -0.014652 -0.002215 0.023056
2.56374 5.67198 5.95332 -0.017617 0.013796 0.001316
4.96778 3.92347 6.30358 0.004151 -0.005094 0.011670
10.62805 5.67738 4.96782 -0.011444 -0.008662 -0.007839
12.76664 6.62259 6.92863 0.006413 0.006213 0.004468
10.25230 5.28099 7.92808 -0.002977 -0.012080 0.001588
6.41460 7.16297 5.25388 0.009420 0.007062 -0.006907
4.44390 8.11793 6.64900 -0.008142 0.001090 0.009382
6.21066 6.69332 7.65880 -0.002554 -0.001995 -0.000963
2.20103 7.11910 5.91993 0.003911 -0.010607 -0.008164
1.79638 4.98523 7.03449 -0.004999 0.004341 -0.004084
2.19949 5.03869 4.64988 0.000681 -0.003654 -0.005130
5.90008 3.67475 5.16256 -0.002397 0.000593 -0.003271
3.82914 2.96197 6.21038 -0.002315 -0.003710 0.004790
5.71200 3.70974 7.57959 0.003059 0.003900 -0.005580
6.07012 7.41913 4.38304 -0.007170 0.007558 -0.003644
11.00167 6.91206 4.21127 0.004896 0.003754 -0.001597
11.24606 4.48413 4.31232 0.007397 -0.001696 -0.001752
13.43819 6.89568 5.62044 -0.000740 0.003843 -0.002041
13.64294 5.71582 7.73216 0.000139 -0.000849 -0.003696
12.63539 7.91132 7.67701 -0.001000 -0.002761 0.000363
9.00230 6.06677 8.14869 -0.004127 0.002401 -0.002122
11.10011 5.41081 9.15617 0.002187 0.001340 0.003138
9.88845 3.84289 7.75014 0.002777 0.003297 0.001096
8.56333 4.51678 4.61882 0.007672 0.002208 0.004015
8.22006 6.08934 5.12243 0.009293 -0.011154 -0.002920
-----------------------------------------------------------------------------------
total drift: -0.013620 0.004705 -0.012071
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.6028697721 eV
energy without entropy= -134.6216917655 energy(sigma->0) = -134.60914377
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 3.174
3 0.957 2.251 0.013 3.221
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 2.944 0.010 4.200
11 0.151 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.150 0.001 0.000 0.151
14 0.150 0.001 0.000 0.151
15 0.150 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.150
18 0.150 0.001 0.000 0.150
19 0.154 0.006 0.000 0.160
20 0.151 0.001 0.000 0.152
21 0.152 0.001 0.000 0.152
22 0.150 0.001 0.000 0.151
23 0.150 0.001 0.000 0.151
24 0.150 0.001 0.000 0.151
25 0.151 0.001 0.000 0.151
26 0.150 0.001 0.000 0.151
27 0.150 0.001 0.000 0.151
28 0.161 0.004 0.000 0.165
29 0.156 0.004 0.000 0.161
--------------------------------------------------
tot 11.14 15.52 1.21 27.87
total amount of memory used by VASP MPI-rank0 411354. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3187. kBytes
fftplans : 79712. kBytes
grid : 179635. kBytes
one-center: 89. kBytes
wavefun : 118731. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 143.441
User time (sec): 142.382
System time (sec): 1.060
Elapsed time (sec): 143.577
Maximum memory used (kb): 1205372.
Average memory used (kb): N/A
Minor page faults: 158410
Major page faults: 0
Voluntary context switches: 2543