./iterations/neb1_max2_image01_iter42_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 22:50:59
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 0.310 0.446 0.518- 4 1.72 5 1.76 6 1.76
2 0.726 0.507 0.552- 8 1.74 9 1.75 7 1.76
3 0.576 0.463 0.420- 28 1.03 29 1.04 7 1.69
4 0.377 0.559 0.539- 11 1.48 12 1.49 10 1.66 1 1.72
5 0.195 0.455 0.494- 15 1.49 14 1.50 13 1.50 1 1.76
6 0.355 0.310 0.523- 16 1.49 17 1.49 18 1.50 1 1.76
7 0.687 0.489 0.415- 20 1.48 21 1.49 3 1.69 2 1.76
8 0.829 0.568 0.579- 22 1.50 23 1.50 24 1.50 2 1.74
9 0.661 0.456 0.662- 27 1.49 25 1.49 26 1.50 2 1.75
10 0.448 0.582 0.436- 19 0.95 4 1.66
11 0.319 0.658 0.553- 4 1.48
12 0.438 0.541 0.636- 4 1.49
13 0.170 0.576 0.491- 5 1.50
14 0.143 0.398 0.584- 5 1.50
15 0.170 0.402 0.385- 5 1.49
16 0.417 0.289 0.428- 6 1.49
17 0.279 0.229 0.515- 6 1.49
18 0.405 0.292 0.630- 6 1.50
19 0.427 0.601 0.363- 10 0.95
20 0.711 0.592 0.353- 7 1.48
21 0.728 0.390 0.362- 7 1.49
22 0.874 0.591 0.470- 8 1.50
23 0.888 0.493 0.647- 8 1.50
24 0.820 0.676 0.642- 8 1.50
25 0.578 0.522 0.681- 9 1.49
26 0.718 0.467 0.765- 9 1.50
27 0.637 0.337 0.648- 9 1.49
28 0.549 0.392 0.386- 3 1.03
29 0.527 0.522 0.428- 3 1.04
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)
0.310310090 0.445508360 0.517752130
0.726094820 0.506743230 0.552272240
0.576368250 0.463078150 0.419560230
0.377274320 0.559381720 0.539232390
0.194838450 0.454835030 0.494032980
0.354693760 0.309892730 0.523098120
0.686915560 0.489218840 0.415468200
0.828862270 0.568058520 0.579296810
0.661447540 0.456396300 0.662349630
0.448297660 0.582312390 0.435582530
0.319428110 0.658360790 0.552632060
0.437581000 0.540835870 0.635758920
0.170237510 0.575642150 0.491285760
0.143405220 0.397706210 0.584196320
0.170232920 0.402335850 0.385400580
0.416947230 0.288797760 0.428217480
0.278957890 0.229351890 0.515313770
0.404528130 0.291676330 0.629584960
0.427477010 0.601030510 0.363302500
0.711208540 0.591602210 0.353050290
0.728241610 0.390229500 0.361576480
0.873905400 0.591067050 0.470375660
0.887696010 0.492808820 0.646561980
0.820268680 0.675776700 0.641746440
0.578280890 0.522041310 0.681014450
0.718137630 0.467307450 0.765210240
0.637127100 0.336696360 0.647800580
0.549076600 0.391840500 0.386335280
0.526593760 0.522435780 0.428411510
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)
0.31031009 0.44550836 0.51775213
0.72609482 0.50674323 0.55227224
0.57636825 0.46307815 0.41956023
0.37727432 0.55938172 0.53923239
0.19483845 0.45483503 0.49403298
0.35469376 0.30989273 0.52309812
0.68691556 0.48921884 0.41546820
0.82886227 0.56805852 0.57929681
0.66144754 0.45639630 0.66234963
0.44829766 0.58231239 0.43558253
0.31942811 0.65836079 0.55263206
0.43758100 0.54083587 0.63575892
0.17023751 0.57564215 0.49128576
0.14340522 0.39770621 0.58419632
0.17023292 0.40233585 0.38540058
0.41694723 0.28879776 0.42821748
0.27895789 0.22935189 0.51531377
0.40452813 0.29167633 0.62958496
0.42747701 0.60103051 0.36330250
0.71120854 0.59160221 0.35305029
0.72824161 0.39022950 0.36157648
0.87390540 0.59106705 0.47037566
0.88769601 0.49280882 0.64656198
0.82026868 0.67577670 0.64174644
0.57828089 0.52204131 0.68101445
0.71813763 0.46730745 0.76521024
0.63712710 0.33669636 0.64780058
0.54907660 0.39184050 0.38633528
0.52659376 0.52243578 0.42841151
position of ions in cartesian coordinates (Angst):
4.65465135 5.34610032 6.21302556
10.89142230 6.08091876 6.62726688
8.64552375 5.55693780 5.03472276
5.65911480 6.71258064 6.47078868
2.92257675 5.45802036 5.92839576
5.32040640 3.71871276 6.27717744
10.30373340 5.87062608 4.98561840
12.43293405 6.81670224 6.95156172
9.92171310 5.47675560 7.94819556
6.72446490 6.98774868 5.22699036
4.79142165 7.90032948 6.63158472
6.56371500 6.49003044 7.62910704
2.55356265 6.90770580 5.89542912
2.15107830 4.77247452 7.01035584
2.55349380 4.82803020 4.62480696
6.25420845 3.46557312 5.13860976
4.18436835 2.75222268 6.18376524
6.06792195 3.50011596 7.55501952
6.41215515 7.21236612 4.35963000
10.66812810 7.09922652 4.23660348
10.92362415 4.68275400 4.33891776
13.10858100 7.09280460 5.64450792
13.31544015 5.91370584 7.75874376
12.30403020 8.10932040 7.70095728
8.67421335 6.26449572 8.17217340
10.77206445 5.60768940 9.18252288
9.55690650 4.04035632 7.77360696
8.23614900 4.70208600 4.63602336
7.89890640 6.26922936 5.14093812
--------------------------------------------------------------------------------------------------------
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 411355. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3188. 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 2426
Maximum index for augmentation-charges 4328 (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) : 0.4122014E+03 (-0.1592001E+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 = 2082.81641087
-Hartree energ DENC = -3589.21245980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.42035584
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.02215585
eigenvalues EBANDS = -342.46618071
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 412.20135190 eV
energy without entropy = 412.22350775 energy(sigma->0) = 412.20873718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 601
total energy-change (2. order) :-0.4210316E+03 (-0.4026436E+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 = 2082.81641087
-Hartree energ DENC = -3589.21245980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.42035584
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.00630271
eigenvalues EBANDS = -763.52623933
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8.83024816 eV
energy without entropy = -8.83655087 energy(sigma->0) = -8.83234906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.1316017E+03 (-0.1309693E+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 = 2082.81641087
-Hartree energ DENC = -3589.21245980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.42035584
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01335080
eigenvalues EBANDS = -895.13498439
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.43194513 eV
energy without entropy = -140.44529593 energy(sigma->0) = -140.43639539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.8215710E+01 (-0.8197003E+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 = 2082.81641087
-Hartree energ DENC = -3589.21245980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.42035584
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01531613
eigenvalues EBANDS = -903.35265996
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.64765538 eV
energy without entropy = -148.66297150 energy(sigma->0) = -148.65276075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2041199E+00 (-0.2040038E+00)
number of electron 64.0000009 magnetization
augmentation part 1.0405561 magnetization
Broyden mixing:
rms(total) = 0.24961E+01 rms(broyden)= 0.24950E+01
rms(prec ) = 0.28112E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2082.81641087
-Hartree energ DENC = -3589.21245980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.42035584
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01542201
eigenvalues EBANDS = -903.55688577
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.85177530 eV
energy without entropy = -148.86719731 energy(sigma->0) = -148.85691597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) : 0.1258775E+02 (-0.3619852E+01)
number of electron 64.0000010 magnetization
augmentation part 0.6108338 magnetization
Broyden mixing:
rms(total) = 0.13237E+01 rms(broyden)= 0.13234E+01
rms(prec ) = 0.14180E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2904
1.2904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2082.81641087
-Hartree energ DENC = -3702.71979622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.15940921
PAW double counting = 3195.29802503 -3096.62021394
entropy T*S EENTRO = 0.01424138
eigenvalues EBANDS = -783.85808871
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.26402094 eV
energy without entropy = -136.27826233 energy(sigma->0) = -136.26876807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) : 0.1522176E+01 (-0.5228829E+00)
number of electron 64.0000010 magnetization
augmentation part 0.4750109 magnetization
Broyden mixing:
rms(total) = 0.59767E+00 rms(broyden)= 0.59742E+00
rms(prec ) = 0.66082E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3222
1.3222 1.3222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2082.81641087
-Hartree energ DENC = -3749.93102162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 86.06425250
PAW double counting = 5447.72070704 -5349.57754262
entropy T*S EENTRO = 0.01213376
eigenvalues EBANDS = -738.49277671
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.74184534 eV
energy without entropy = -134.75397910 energy(sigma->0) = -134.74588993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.6268496E+00 (-0.8983892E-01)
number of electron 64.0000010 magnetization
augmentation part 0.5039152 magnetization
Broyden mixing:
rms(total) = 0.21592E+00 rms(broyden)= 0.21591E+00
rms(prec ) = 0.25935E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4932
2.2185 1.1306 1.1306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2082.81641087
-Hartree energ DENC = -3769.60874753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 87.78573580
PAW double counting = 6301.99141274 -6204.03751919
entropy T*S EENTRO = 0.01363873
eigenvalues EBANDS = -719.72191856
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.11499571 eV
energy without entropy = -134.12863444 energy(sigma->0) = -134.11954196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) : 0.1798064E+00 (-0.2948843E-01)
number of electron 64.0000010 magnetization
augmentation part 0.5116367 magnetization
Broyden mixing:
rms(total) = 0.58996E-01 rms(broyden)= 0.58948E-01
rms(prec ) = 0.97931E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4257
2.2173 1.0498 1.2179 1.2179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2082.81641087
-Hartree energ DENC = -3792.09911812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.31527448
PAW double counting = 6773.71977537 -6675.90547695
entropy T*S EENTRO = 0.01553970
eigenvalues EBANDS = -698.44358606
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.93518928 eV
energy without entropy = -133.95072898 energy(sigma->0) = -133.94036918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.2489378E-01 (-0.7242034E-02)
number of electron 64.0000010 magnetization
augmentation part 0.5045330 magnetization
Broyden mixing:
rms(total) = 0.41839E-01 rms(broyden)= 0.41819E-01
rms(prec ) = 0.69787E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5028
2.1236 2.1236 0.9347 1.1660 1.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2082.81641087
-Hartree energ DENC = -3800.98438907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.65158608
PAW double counting = 6777.63715084 -6679.81460368
entropy T*S EENTRO = 0.01662508
eigenvalues EBANDS = -689.87906705
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.91029550 eV
energy without entropy = -133.92692058 energy(sigma->0) = -133.91583719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.1007966E-01 (-0.1205227E-02)
number of electron 64.0000010 magnetization
augmentation part 0.5049034 magnetization
Broyden mixing:
rms(total) = 0.19187E-01 rms(broyden)= 0.19183E-01
rms(prec ) = 0.43543E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4974
2.3556 2.3556 0.9732 0.9732 1.1633 1.1633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2082.81641087
-Hartree energ DENC = -3806.05577239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.75879037
PAW double counting = 6733.44419903 -6635.58591392
entropy T*S EENTRO = 0.01621751
eigenvalues EBANDS = -684.94013875
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.90021583 eV
energy without entropy = -133.91643335 energy(sigma->0) = -133.90562167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.4451616E-02 (-0.7187147E-03)
number of electron 64.0000010 magnetization
augmentation part 0.5056398 magnetization
Broyden mixing:
rms(total) = 0.14507E-01 rms(broyden)= 0.14504E-01
rms(prec ) = 0.30842E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5900
3.0167 2.5541 0.9410 1.1712 1.1712 1.1378 1.1378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2082.81641087
-Hartree energ DENC = -3810.97719300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.91045056
PAW double counting = 6732.51374725 -6634.64349984
entropy T*S EENTRO = 0.01617217
eigenvalues EBANDS = -680.17784365
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.89576422 eV
energy without entropy = -133.91193638 energy(sigma->0) = -133.90115494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1354907E-02 (-0.5062905E-03)
number of electron 64.0000010 magnetization
augmentation part 0.5050966 magnetization
Broyden mixing:
rms(total) = 0.10221E-01 rms(broyden)= 0.10219E-01
rms(prec ) = 0.19000E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6741
3.6200 2.3813 2.1065 1.1293 1.1293 0.9647 1.0309 1.0309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2082.81641087
-Hartree energ DENC = -3815.33650164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.98688865
PAW double counting = 6708.71629245 -6610.82855924
entropy T*S EENTRO = 0.01673531
eigenvalues EBANDS = -675.91437696
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.89711912 eV
energy without entropy = -133.91385443 energy(sigma->0) = -133.90269756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.8114914E-02 (-0.4260039E-03)
number of electron 64.0000010 magnetization
augmentation part 0.5050336 magnetization
Broyden mixing:
rms(total) = 0.88398E-02 rms(broyden)= 0.88341E-02
rms(prec ) = 0.12953E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7216
4.3724 2.4116 2.4116 1.2115 1.2115 1.0306 1.0306 0.9683 0.8464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2082.81641087
-Hartree energ DENC = -3818.16870157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 90.03655658
PAW double counting = 6714.53323436 -6616.64467652
entropy T*S EENTRO = 0.01712596
eigenvalues EBANDS = -673.14117516
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.90523404 eV
energy without entropy = -133.92236000 energy(sigma->0) = -133.91094269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.4892434E-02 (-0.1359843E-03)
number of electron 64.0000010 magnetization
augmentation part 0.5056846 magnetization
Broyden mixing:
rms(total) = 0.44228E-02 rms(broyden)= 0.44197E-02
rms(prec ) = 0.72683E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7379
4.9539 2.4245 2.4245 1.1182 1.1182 1.2577 1.2577 1.0491 0.8874 0.8874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2082.81641087
-Hartree energ DENC = -3818.99656218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 90.03183146
PAW double counting = 6710.26231252 -6612.37599933
entropy T*S EENTRO = 0.01682118
eigenvalues EBANDS = -672.31093243
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.91012647 eV
energy without entropy = -133.92694765 energy(sigma->0) = -133.91573353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.3987451E-02 (-0.9550332E-04)
number of electron 64.0000010 magnetization
augmentation part 0.5056500 magnetization
Broyden mixing:
rms(total) = 0.52162E-02 rms(broyden)= 0.52135E-02
rms(prec ) = 0.69535E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7618
5.5214 2.6836 2.3843 1.4190 1.0863 1.0863 1.1808 1.1808 1.0152 1.0152
0.8064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2082.81641087
-Hartree energ DENC = -3819.28019498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 90.02247500
PAW double counting = 6712.37339716 -6614.48900384
entropy T*S EENTRO = 0.01676798
eigenvalues EBANDS = -672.01995754
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.91411392 eV
energy without entropy = -133.93088190 energy(sigma->0) = -133.91970325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.2090092E-02 (-0.1670440E-04)
number of electron 64.0000010 magnetization
augmentation part 0.5057710 magnetization
Broyden mixing:
rms(total) = 0.30854E-02 rms(broyden)= 0.30851E-02
rms(prec ) = 0.44946E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8752
6.3485 3.0547 2.3536 1.7848 1.5900 1.1211 1.1211 1.1984 1.1984 0.9244
0.9037 0.9037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2082.81641087
-Hartree energ DENC = -3819.34476253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 90.01429189
PAW double counting = 6714.04846094 -6616.16340144
entropy T*S EENTRO = 0.01692367
eigenvalues EBANDS = -671.95011885
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.91620401 eV
energy without entropy = -133.93312769 energy(sigma->0) = -133.92184524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2811550E-02 (-0.5226498E-04)
number of electron 64.0000010 magnetization
augmentation part 0.5055531 magnetization
Broyden mixing:
rms(total) = 0.21592E-02 rms(broyden)= 0.21574E-02
rms(prec ) = 0.29237E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9030
7.0822 3.4987 2.2848 2.2848 1.0701 1.0701 1.2854 1.1406 1.1406 0.9749
0.8976 1.0048 1.0048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2082.81641087
-Hartree energ DENC = -3819.48649281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 90.00991947
PAW double counting = 6716.89211727 -6619.00664571
entropy T*S EENTRO = 0.01699320
eigenvalues EBANDS = -671.80730928
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.91901556 eV
energy without entropy = -133.93600877 energy(sigma->0) = -133.92467996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.8401223E-03 (-0.6984969E-05)
number of electron 64.0000010 magnetization
augmentation part 0.5055459 magnetization
Broyden mixing:
rms(total) = 0.14639E-02 rms(broyden)= 0.14634E-02
rms(prec ) = 0.19313E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8998
7.4909 3.5525 2.3792 2.3792 1.1343 1.1343 1.1952 1.1952 1.2064 1.2064
0.9690 0.9690 0.9562 0.8288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2082.81641087
-Hartree energ DENC = -3819.47767108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 90.00638381
PAW double counting = 6716.55254834 -6618.66769400
entropy T*S EENTRO = 0.01693059
eigenvalues EBANDS = -671.81275564
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.91985569 eV
energy without entropy = -133.93678628 energy(sigma->0) = -133.92549922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.4822060E-03 (-0.6815535E-05)
number of electron 64.0000010 magnetization
augmentation part 0.5054784 magnetization
Broyden mixing:
rms(total) = 0.92733E-03 rms(broyden)= 0.92656E-03
rms(prec ) = 0.13022E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9608
7.7668 4.0697 2.5495 2.5495 1.7776 1.0954 1.0954 1.3216 1.1847 1.1847
1.0390 1.0390 0.9266 0.9266 0.8855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2082.81641087
-Hartree energ DENC = -3819.49792888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 90.00690068
PAW double counting = 6716.19013787 -6618.30548279
entropy T*S EENTRO = 0.01690713
eigenvalues EBANDS = -671.79327420
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.92033789 eV
energy without entropy = -133.93724502 energy(sigma->0) = -133.92597360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 393
total energy-change (2. order) :-0.5029286E-03 (-0.3508318E-05)
number of electron 64.0000010 magnetization
augmentation part 0.5054955 magnetization
Broyden mixing:
rms(total) = 0.54922E-03 rms(broyden)= 0.54902E-03
rms(prec ) = 0.70479E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0044
8.2893 4.8748 2.7838 2.4276 1.9637 1.4578 1.0986 1.0986 1.1573 1.1573
1.0354 1.0354 0.9535 0.9033 0.9173 0.9173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2082.81641087
-Hartree energ DENC = -3819.50017532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 90.00674482
PAW double counting = 6715.31194804 -6617.42675633
entropy T*S EENTRO = 0.01692438
eigenvalues EBANDS = -671.79192871
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.92084082 eV
energy without entropy = -133.93776520 energy(sigma->0) = -133.92648228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.8913616E-04 (-0.7144101E-06)
number of electron 64.0000010 magnetization
augmentation part 0.5055484 magnetization
Broyden mixing:
rms(total) = 0.29478E-03 rms(broyden)= 0.29461E-03
rms(prec ) = 0.40327E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0517
8.3175 5.4210 2.8692 2.5263 2.0975 2.0975 1.0988 1.0988 1.0673 1.0673
1.1431 1.1431 1.1827 0.9766 0.9766 0.8978 0.8978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2082.81641087
-Hartree energ DENC = -3819.51189809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 90.00708704
PAW double counting = 6715.33472278 -6617.44943635
entropy T*S EENTRO = 0.01693921
eigenvalues EBANDS = -671.78074685
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.92092996 eV
energy without entropy = -133.93786916 energy(sigma->0) = -133.92657636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 313
total energy-change (2. order) :-0.8566632E-04 (-0.6509833E-06)
number of electron 64.0000010 magnetization
augmentation part 0.5055275 magnetization
Broyden mixing:
rms(total) = 0.14955E-03 rms(broyden)= 0.14933E-03
rms(prec ) = 0.20174E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0802
8.8347 5.9313 3.3039 2.5122 2.1578 1.6991 1.6991 1.1004 1.1004 1.0494
1.0494 1.1545 1.1545 1.0359 0.9416 0.9416 0.8892 0.8892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2082.81641087
-Hartree energ DENC = -3819.52570773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 90.00750811
PAW double counting = 6715.51433376 -6617.62913150
entropy T*S EENTRO = 0.01694386
eigenvalues EBANDS = -671.76736443
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.92101562 eV
energy without entropy = -133.93795948 energy(sigma->0) = -133.92666358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1907419E-04 (-0.2013323E-06)
number of electron 64.0000010 magnetization
augmentation part 0.5055116 magnetization
Broyden mixing:
rms(total) = 0.15562E-03 rms(broyden)= 0.15556E-03
rms(prec ) = 0.18866E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0670
8.8960 6.1060 3.3930 2.4150 2.4150 1.7135 1.7135 1.0982 1.0982 1.0952
1.0952 1.2221 1.2221 1.0266 1.0266 1.0307 0.9052 0.9052 0.8958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2082.81641087
-Hartree energ DENC = -3819.52781563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 90.00755009
PAW double counting = 6715.45079530 -6617.56558159
entropy T*S EENTRO = 0.01693773
eigenvalues EBANDS = -671.76532290
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.92103470 eV
energy without entropy = -133.93797243 energy(sigma->0) = -133.92668061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) :-0.1042912E-04 (-0.9962684E-07)
number of electron 64.0000010 magnetization
augmentation part 0.5055196 magnetization
Broyden mixing:
rms(total) = 0.60098E-04 rms(broyden)= 0.60033E-04
rms(prec ) = 0.80408E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1085
9.1280 6.2938 4.0057 2.6987 2.2996 1.9872 1.6311 1.6311 1.0989 1.0989
1.0746 1.0746 1.1695 1.1695 1.1241 0.9383 0.9383 1.0093 0.9116 0.8872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2082.81641087
-Hartree energ DENC = -3819.52595468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 90.00739526
PAW double counting = 6715.42419926 -6617.53899001
entropy T*S EENTRO = 0.01693007
eigenvalues EBANDS = -671.76702732
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.92104513 eV
energy without entropy = -133.93797520 energy(sigma->0) = -133.92668848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 313
total energy-change (2. order) :-0.7540644E-05 (-0.8127910E-07)
number of electron 64.0000010 magnetization
augmentation part 0.5055196 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2082.81641087
-Hartree energ DENC = -3819.52588676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 90.00728272
PAW double counting = 6715.44528087 -6617.56006189
entropy T*S EENTRO = 0.01693238
eigenvalues EBANDS = -671.76700228
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.92105267 eV
energy without entropy = -133.93798504 energy(sigma->0) = -133.92669679
--------------------------------------------------------------------------------------------------------
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 -72.6575 2 -71.6431 3 -71.3474 4 -93.5655 5 -93.1617
6 -93.2353 7 -92.2773 8 -92.4537 9 -92.4184 10 -81.0051
11 -40.4224 12 -40.3119 13 -40.3160 14 -40.2158 15 -40.2339
16 -40.3502 17 -40.4657 18 -40.2963 19 -45.5031 20 -39.4221
21 -39.2784 22 -39.7087 23 -39.5934 24 -39.5699 25 -39.5993
26 -39.5612 27 -39.5972 28 -42.2761 29 -41.9409
E-fermi : -4.7211 XC(G=0): -1.8444 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6654 2.00000
2 -20.4634 2.00000
3 -19.8541 2.00000
4 -19.2107 2.00000
5 -14.2827 2.00000
6 -13.2159 2.00000
7 -12.8106 2.00000
8 -12.4830 2.00000
9 -12.4609 2.00000
10 -11.8917 2.00000
11 -10.9676 2.00000
12 -10.7922 2.00000
13 -9.6462 2.00000
14 -9.3688 2.00000
15 -9.2755 2.00000
16 -8.7670 2.00000
17 -8.6381 2.00000
18 -8.4400 2.00000
19 -8.2563 2.00000
20 -8.0735 2.00000
21 -7.8519 2.00000
22 -7.7242 2.00000
23 -7.6715 2.00000
24 -7.4902 2.00000
25 -7.1638 2.00000
26 -7.0059 2.00000
27 -6.9451 2.00000
28 -6.7827 2.00000
29 -6.6045 2.00000
30 -6.0892 2.00000
31 -5.1099 2.01906
32 -4.8816 1.98143
33 -0.7079 -0.00000
34 -0.4340 -0.00000
35 -0.1327 -0.00000
36 0.1684 -0.00000
37 0.2748 -0.00000
38 0.4034 -0.00000
39 0.5294 -0.00000
40 0.5715 -0.00000
41 0.6900 0.00000
42 0.8137 0.00000
43 0.9124 0.00000
44 0.9694 0.00000
45 1.0538 0.00000
46 1.1481 0.00000
47 1.2277 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.6653 2.00000
2 -20.4634 2.00000
3 -19.8541 2.00000
4 -19.2107 2.00000
5 -14.2826 2.00000
6 -13.2158 2.00000
7 -12.8105 2.00000
8 -12.4830 2.00000
9 -12.4609 2.00000
10 -11.8916 2.00000
11 -10.9675 2.00000
12 -10.7921 2.00000
13 -9.6460 2.00000
14 -9.3687 2.00000
15 -9.2755 2.00000
16 -8.7669 2.00000
17 -8.6380 2.00000
18 -8.4400 2.00000
19 -8.2561 2.00000
20 -8.0735 2.00000
21 -7.8520 2.00000
22 -7.7241 2.00000
23 -7.6714 2.00000
24 -7.4901 2.00000
25 -7.1637 2.00000
26 -7.0060 2.00000
27 -6.9450 2.00000
28 -6.7826 2.00000
29 -6.6043 2.00000
30 -6.0890 2.00000
31 -5.1096 2.01917
32 -4.8815 1.98116
33 -0.7166 -0.00000
34 -0.3687 -0.00000
35 -0.0854 -0.00000
36 0.1703 -0.00000
37 0.2214 -0.00000
38 0.4391 -0.00000
39 0.4894 -0.00000
40 0.6600 0.00000
41 0.7699 0.00000
42 0.8073 0.00000
43 0.8315 0.00000
44 0.9465 0.00000
45 0.9599 0.00000
46 1.0474 0.00000
47 1.2220 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.6653 2.00000
2 -20.4634 2.00000
3 -19.8540 2.00000
4 -19.2107 2.00000
5 -14.2825 2.00000
6 -13.2158 2.00000
7 -12.8105 2.00000
8 -12.4830 2.00000
9 -12.4608 2.00000
10 -11.8916 2.00000
11 -10.9675 2.00000
12 -10.7922 2.00000
13 -9.6461 2.00000
14 -9.3687 2.00000
15 -9.2754 2.00000
16 -8.7669 2.00000
17 -8.6379 2.00000
18 -8.4400 2.00000
19 -8.2562 2.00000
20 -8.0735 2.00000
21 -7.8519 2.00000
22 -7.7241 2.00000
23 -7.6714 2.00000
24 -7.4901 2.00000
25 -7.1637 2.00000
26 -7.0060 2.00000
27 -6.9452 2.00000
28 -6.7829 2.00000
29 -6.6043 2.00000
30 -6.0888 2.00000
31 -5.1095 2.01918
32 -4.8812 1.98043
33 -0.7151 -0.00000
34 -0.4406 -0.00000
35 -0.0264 -0.00000
36 0.1802 -0.00000
37 0.2703 -0.00000
38 0.4195 -0.00000
39 0.4858 -0.00000
40 0.5852 -0.00000
41 0.6742 0.00000
42 0.7552 0.00000
43 0.8815 0.00000
44 1.0235 0.00000
45 1.0802 0.00000
46 1.1023 0.00000
47 1.1327 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.6652 2.00000
2 -20.4634 2.00000
3 -19.8540 2.00000
4 -19.2106 2.00000
5 -14.2825 2.00000
6 -13.2158 2.00000
7 -12.8104 2.00000
8 -12.4829 2.00000
9 -12.4608 2.00000
10 -11.8915 2.00000
11 -10.9674 2.00000
12 -10.7920 2.00000
13 -9.6459 2.00000
14 -9.3687 2.00000
15 -9.2754 2.00000
16 -8.7668 2.00000
17 -8.6378 2.00000
18 -8.4400 2.00000
19 -8.2560 2.00000
20 -8.0735 2.00000
21 -7.8519 2.00000
22 -7.7241 2.00000
23 -7.6714 2.00000
24 -7.4900 2.00000
25 -7.1636 2.00000
26 -7.0060 2.00000
27 -6.9451 2.00000
28 -6.7828 2.00000
29 -6.6042 2.00000
30 -6.0888 2.00000
31 -5.1093 2.01924
32 -4.8812 1.98034
33 -0.7225 -0.00000
34 -0.3869 -0.00000
35 0.0288 -0.00000
36 0.1812 -0.00000
37 0.2819 -0.00000
38 0.4472 -0.00000
39 0.4646 -0.00000
40 0.5924 -0.00000
41 0.7098 0.00000
42 0.8274 0.00000
43 0.8498 0.00000
44 0.9355 0.00000
45 0.9731 0.00000
46 1.0293 0.00000
47 1.1071 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
13.827 16.602 -0.000 -0.000 -0.000 -0.000 -0.000 -0.001
16.602 19.935 -0.000 -0.000 -0.000 -0.000 -0.000 -0.001
-0.000 -0.000 -7.176 -0.003 -0.002 -9.917 -0.004 -0.003
-0.000 -0.000 -0.003 -7.126 -0.008 -0.004 -9.839 -0.013
-0.000 -0.000 -0.002 -0.008 -7.175 -0.003 -0.013 -9.915
-0.000 -0.000 -9.917 -0.004 -0.003 -13.049 -0.007 -0.005
-0.000 -0.000 -0.004 -9.839 -0.013 -0.007 -12.928 -0.021
-0.001 -0.001 -0.003 -0.013 -9.915 -0.005 -0.021 -13.046
total augmentation occupancy for first ion, spin component: 1
7.584 -3.482 0.010 0.016 0.034 -0.004 -0.006 -0.011
-3.482 1.675 0.009 -0.009 -0.021 0.001 0.004 0.007
0.010 0.009 2.376 0.017 0.033 -0.436 -0.009 -0.010
0.016 -0.009 0.017 2.066 0.056 -0.009 -0.246 -0.033
0.034 -0.021 0.033 0.056 2.357 -0.010 -0.033 -0.431
-0.004 0.001 -0.436 -0.009 -0.010 0.088 0.003 0.003
-0.006 0.004 -0.009 -0.246 -0.033 0.003 0.034 0.010
-0.011 0.007 -0.010 -0.033 -0.431 0.003 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 2201.39350 -51.75784 -66.82123 215.80759 -74.82212 42.44590
Hartree 2509.90448 667.74916 641.87693 136.27693 -56.87733 37.93140
E(xc) -230.71543 -231.61623 -231.60712 -0.02288 -0.00456 0.10523
Local -5350.01236 -1272.88700 -1226.84289 -348.31041 131.35844 -75.96125
n-local 109.19225 106.82371 104.18678 2.63826 0.49942 0.36225
augment -20.38066 -19.95987 -20.96965 -0.01918 0.24909 -0.28411
Kinetic 778.24080 795.57791 792.81451 -9.15860 -0.48749 -5.38452
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 3.0918757 -0.6008759 -1.8933801 -2.7882817 -0.0845555 -0.7851114
in kB 2.2933950 -0.4456990 -1.4044123 -2.0682045 -0.0627189 -0.5823554
external PRESSURE = 0.1477612 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
-----------------------------------------------------------------------------------------------
0.856E+02 0.314E+02 -.197E+02 -.859E+02 -.306E+02 0.197E+02 0.560E-01 -.122E+01 -.528E-01 -.138E-03 -.633E-04 0.472E-04
-.796E+02 -.119E+02 -.317E+02 0.786E+02 0.121E+02 0.300E+02 0.106E+01 -.248E+00 0.165E+01 0.243E-04 0.843E-05 0.568E-04
-.289E+02 0.661E+02 0.798E+02 0.318E+02 -.636E+02 -.726E+02 -.258E+01 -.377E+01 -.754E+01 0.981E-04 0.241E-04 0.691E-05
0.548E+02 -.978E+02 -.110E+03 -.563E+02 0.987E+02 0.113E+03 0.131E+01 -.706E+00 -.273E+01 0.141E-03 0.330E-03 0.155E-03
0.139E+03 -.554E+00 0.180E+02 -.142E+03 0.115E+01 -.185E+02 0.265E+01 -.460E+00 0.519E+00 -.514E-03 0.192E-04 -.367E-04
0.358E+01 0.148E+03 -.157E+02 -.277E+01 -.151E+03 0.160E+02 -.681E+00 0.227E+01 -.170E+00 0.984E-04 -.426E-03 0.372E-04
-.996E+02 -.972E+00 0.123E+03 0.980E+02 -.302E+00 -.125E+03 0.194E+01 0.949E+00 0.254E+01 -.110E-03 -.246E-04 -.803E-04
-.125E+03 -.614E+02 -.333E+02 0.127E+03 0.620E+02 0.333E+02 -.153E+01 -.523E+00 0.379E-01 0.148E-03 0.410E-04 0.717E-04
0.122E+02 0.472E+02 -.135E+03 -.126E+02 -.478E+02 0.137E+03 0.569E+00 0.606E+00 -.216E+01 -.660E-06 0.370E-04 0.989E-04
0.659E+01 -.161E+03 0.831E+02 0.217E+02 0.159E+03 -.675E+02 -.296E+02 0.262E+01 -.148E+02 -.437E-04 -.295E-04 0.969E-04
0.273E+02 -.476E+02 -.150E+02 -.293E+02 0.503E+02 0.154E+02 0.186E+01 -.258E+01 -.372E+00 -.171E-04 0.204E-04 0.118E-04
-.838E+01 -.852E+01 -.501E+02 0.103E+02 0.806E+01 0.526E+02 -.197E+01 0.474E+00 -.253E+01 0.379E-05 0.928E-05 0.707E-05
0.272E+02 -.352E+02 0.345E+01 -.279E+02 0.380E+02 -.352E+01 0.799E+00 -.297E+01 0.625E-01 -.343E-04 -.132E-04 0.107E-04
0.310E+02 0.170E+02 -.260E+02 -.325E+02 -.183E+02 0.282E+02 0.162E+01 0.140E+01 -.222E+01 -.191E-04 0.162E-04 -.206E-04
0.248E+02 0.156E+02 0.361E+02 -.255E+02 -.169E+02 -.388E+02 0.795E+00 0.129E+01 0.268E+01 -.277E-04 0.556E-05 0.359E-04
-.111E+02 0.336E+02 0.290E+02 0.130E+02 -.341E+02 -.313E+02 -.191E+01 0.553E+00 0.232E+01 -.182E-04 -.181E-04 0.854E-05
0.262E+02 0.416E+02 0.427E+00 -.285E+02 -.436E+02 -.611E+00 0.230E+01 0.205E+01 0.185E+00 0.945E-05 -.331E-05 0.788E-05
-.999E+01 0.272E+02 -.374E+02 0.115E+02 -.276E+02 0.400E+02 -.155E+01 0.464E+00 -.263E+01 -.159E-04 -.280E-04 0.305E-05
0.343E+02 -.419E+02 0.105E+03 -.376E+02 0.444E+02 -.114E+03 0.275E+01 -.216E+01 0.832E+01 -.149E-04 0.114E-04 -.486E-04
-.192E+02 -.355E+02 0.369E+02 0.201E+02 0.382E+02 -.386E+02 -.750E+00 -.255E+01 0.159E+01 0.831E-05 -.233E-04 -.121E-04
-.279E+02 0.358E+02 0.320E+02 0.294E+02 -.383E+02 -.335E+02 -.125E+01 0.246E+01 0.133E+01 -.420E-05 0.325E-04 -.875E-05
-.308E+02 -.154E+02 0.272E+02 0.321E+02 0.160E+02 -.298E+02 -.138E+01 -.576E+00 0.263E+01 0.167E-04 -.868E-05 0.127E-04
-.323E+02 0.157E+02 -.236E+02 0.341E+02 -.175E+02 0.252E+02 -.177E+01 0.182E+01 -.163E+01 0.827E-05 0.247E-04 0.397E-05
-.115E+02 -.394E+02 -.220E+02 0.113E+02 0.420E+02 0.235E+02 0.257E+00 -.260E+01 -.150E+01 0.210E-04 -.277E-04 0.190E-04
0.185E+02 -.175E+02 -.332E+02 -.210E+02 0.191E+02 0.337E+02 0.254E+01 -.161E+01 -.449E+00 0.257E-04 -.529E-05 0.803E-05
-.177E+02 0.315E+01 -.456E+02 0.193E+02 -.293E+01 0.480E+02 -.166E+01 -.236E+00 -.246E+01 0.746E-05 0.199E-04 0.156E-04
0.141E+01 0.458E+02 -.165E+02 -.218E+01 -.487E+02 0.162E+02 0.747E+00 0.294E+01 0.370E+00 0.103E-05 0.319E-04 0.114E-04
0.208E+02 0.752E+02 0.452E+02 -.231E+02 -.806E+02 -.477E+02 0.277E+01 0.571E+01 0.262E+01 0.449E-04 0.877E-04 0.266E-04
0.777E+01 -.284E+02 0.107E+02 -.112E+02 0.322E+02 -.100E+02 0.430E+01 -.421E+01 -.670E+00 0.120E-03 -.998E-04 -.109E-04
-----------------------------------------------------------------------------------------------
0.182E+02 0.823E+00 0.151E+02 0.249E-13 0.924E-13 -.195E-13 -.183E+02 -.810E+00 -.151E+02 -.181E-03 -.512E-04 0.535E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65465 5.34610 6.21303 -0.299529 -0.413051 -0.089194
10.89142 6.08092 6.62727 0.033233 0.046634 -0.001746
8.64552 5.55694 5.03472 0.317137 -1.276355 -0.301289
5.65911 6.71258 6.47079 -0.232209 0.233821 0.625131
2.92258 5.45802 5.92840 -0.134446 0.134741 0.004981
5.32041 3.71871 6.27718 0.130883 -0.124625 0.101941
10.30373 5.87063 4.98562 0.307032 -0.325074 0.123810
12.43293 6.81670 6.95156 0.065715 0.038847 0.054240
9.92171 5.47676 7.94820 0.148486 0.022760 0.013258
6.72446 6.98775 5.22699 -1.313268 1.214073 0.791499
4.79142 7.90033 6.63158 -0.114030 0.133619 0.029517
6.56372 6.49003 7.62911 -0.034329 0.013787 -0.089738
2.55356 6.90771 5.89543 0.032521 -0.076420 -0.005192
2.15108 4.77247 7.01036 0.062516 0.008990 -0.022516
2.55349 4.82803 4.62481 0.035450 -0.016162 0.002384
6.25421 3.46557 5.13861 -0.034596 0.004754 -0.016887
4.18437 2.75222 6.18377 -0.013661 0.053744 0.000702
6.06792 3.50012 7.55502 -0.049688 0.031296 -0.066773
6.41216 7.21237 4.35963 -0.489102 0.370210 -1.066356
10.66813 7.09923 4.23660 0.079247 0.198103 -0.096503
10.92362 4.68275 4.33892 0.224632 -0.069199 -0.093102
13.10858 7.09280 5.64451 -0.012827 -0.001562 0.016150
13.31544 5.91371 7.75874 -0.016865 0.028229 -0.026490
12.30403 8.10932 7.70096 0.008376 -0.040988 -0.021551
8.67421 6.26450 8.17217 0.031323 -0.004685 0.024867
10.77206 5.60769 9.18252 -0.057677 -0.011687 -0.066074
9.55691 4.04036 7.77361 -0.022948 -0.028368 0.017980
8.23615 4.70209 4.63602 0.469154 0.272828 0.168420
7.89891 6.26923 5.14094 0.879471 -0.418258 -0.011469
-----------------------------------------------------------------------------------
total drift: -0.022669 0.012507 0.006378
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -133.9210526674 eV
energy without entropy= -133.9379850445 energy(sigma->0) = -133.92669679
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.202 0.006 3.177
2 0.970 2.199 0.006 3.175
3 0.967 2.256 0.012 3.236
4 0.684 0.988 0.269 1.941
5 0.693 0.985 0.165 1.843
6 0.693 0.990 0.163 1.846
7 0.681 0.998 0.251 1.930
8 0.690 0.991 0.171 1.852
9 0.690 0.986 0.170 1.846
10 1.247 2.994 0.011 4.252
11 0.153 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.149 0.001 0.000 0.150
14 0.150 0.001 0.000 0.150
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 0.149 0.001 0.000 0.150
19 0.160 0.006 0.000 0.167
20 0.153 0.001 0.000 0.154
21 0.153 0.001 0.000 0.154
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 0.152
26 0.150 0.001 0.000 0.150
27 0.150 0.001 0.000 0.151
28 0.158 0.004 0.000 0.162
29 0.150 0.006 0.000 0.156
--------------------------------------------------
tot 11.16 15.62 1.23 28.00
total amount of memory used by VASP MPI-rank0 411355. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3188. 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): 24.313
User time (sec): 22.977
System time (sec): 1.335
Elapsed time (sec): 24.421
Maximum memory used (kb): 1198180.
Average memory used (kb): N/A
Minor page faults: 161593
Major page faults: 0
Voluntary context switches: 356