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 2024.09.02 21:36:13
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 = 2
MAGMOM = 36*0 0.107
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.77 0.32
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 C 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 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 = 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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-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 Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 2 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 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 0.781 0.531 0.143- 14 2.35 19 2.35 3 2.41 24 2.49
2 0.835 0.215 0.473- 4 2.35 20 2.41 13 2.52
3 0.050 0.561 0.244- 17 2.35 1 2.41 8 2.50
4 0.077 0.252 0.357- 2 2.35 7 2.36 18 2.39 13 2.48
5 0.873 0.332 0.080- 7 2.30 10 2.31 23 2.34 14 2.36
6 0.905 0.443 0.411- 24 2.35 13 2.38 9 2.39 8 2.39
7 0.125 0.330 0.195- 5 2.30 21 2.36 4 2.36 8 2.37
8 0.153 0.441 0.278- 22 2.31 7 2.37 6 2.39 3 2.50 17 2.51
9 0.886 0.531 0.562- 11 2.35 6 2.39 27 2.42
10 0.919 0.298 0.879- 12 2.28 5 2.31 28 2.33
11 0.107 0.470 0.666- 25 2.31 9 2.35 16 2.36 15 2.54
12 0.198 0.289 0.808- 10 2.28 26 2.31 15 2.34
13 0.947 0.334 0.504- 15 2.37 31 2.38 6 2.38 4 2.48 2 2.52
14 0.831 0.443 0.001- 32 2.32 1 2.35 5 2.36 16 2.38
15 0.204 0.349 0.622- 12 2.34 13 2.37 29 2.37 11 2.54
16 0.066 0.421 0.863- 11 2.36 30 2.36 14 2.38
17 0.278 0.520 0.118- 3 2.35 30 2.37 19 2.39 8 2.51
18 0.328 0.220 0.474- 20 2.37 4 2.39 29 2.47
19 0.517 0.552 0.248- 1 2.35 17 2.39 24 2.56
20 0.579 0.247 0.356- 18 2.37 23 2.38 2 2.41 29 2.48
21 0.368 0.323 0.062- 23 2.35 7 2.36 30 2.37 26 2.41
22 0.407 0.447 0.391- 8 2.31 25 2.32 29 2.38 24 2.38
23 0.612 0.326 0.192- 5 2.34 21 2.35 20 2.38 24 2.39
24 0.668 0.437 0.274- 6 2.35 22 2.38 23 2.39 1 2.49 19 2.56
25 0.389 0.483 0.595- 27 2.31 11 2.31 22 2.32
26 0.422 0.235 0.912- 12 2.31 21 2.41 28 2.41
27 0.668 0.464 0.668- 25 2.31 32 2.34 31 2.41 9 2.42
28 0.630 0.309 0.813- 31 2.32 10 2.33 32 2.39 26 2.41
29 0.440 0.338 0.482- 31 2.31 15 2.37 22 2.38 18 2.47 20 2.48
30 0.330 0.432 0.973- 16 2.36 32 2.36 21 2.37 17 2.37
31 0.679 0.346 0.612- 29 2.31 28 2.32 13 2.38 27 2.41
32 0.598 0.426 0.867- 14 2.32 27 2.34 30 2.36 28 2.39
33 0.374 0.675 0.568- 34 1.15 35 1.15 36 1.15
34 0.261 0.648 0.518- 33 1.15
35 0.371 0.655 0.667- 33 1.15
36 0.498 0.652 0.525- 33 1.15
37 0.359 0.750 0.560-
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 2.5659458966
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 19.6631000000, 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The overall 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 : 1632.9616
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
position of ions in fractional coordinates (direct lattice)
0.781193220 0.531017930 0.143316850
0.834519850 0.215094340 0.472768570
0.050366350 0.560585090 0.244032390
0.077029330 0.251867520 0.357233850
0.872778910 0.332336880 0.080383900
0.905380930 0.442665350 0.410983430
0.125149040 0.330089870 0.195141440
0.153486590 0.441378530 0.277538290
0.886334540 0.530718100 0.562010510
0.918667790 0.298227130 0.878630190
0.106579750 0.470081350 0.665927030
0.198298910 0.288681420 0.808379680
0.947092600 0.334246580 0.503697870
0.830871870 0.442995000 0.000595790
0.203748040 0.349158700 0.622438760
0.066031040 0.421109630 0.862503500
0.277824600 0.520107490 0.118348220
0.327572530 0.219883800 0.474280870
0.517333330 0.551862970 0.248058360
0.579090770 0.246960300 0.356324590
0.367554610 0.323016270 0.061552570
0.407157930 0.447125510 0.391390460
0.612149790 0.326039920 0.191655740
0.668380040 0.436628880 0.273574470
0.389426910 0.483014520 0.595302150
0.422393040 0.234919240 0.912243590
0.667948010 0.464158470 0.668041670
0.629976900 0.309224160 0.812831650
0.440093870 0.337506360 0.482258820
0.329630460 0.432110410 0.973096280
0.678979610 0.345512630 0.612028590
0.598362860 0.426498610 0.866860000
0.373585180 0.675227430 0.567503880
0.260689260 0.648189850 0.518106750
0.371026710 0.654697550 0.666789870
0.497933420 0.652149520 0.524750810
0.359204750 0.750117920 0.560204400
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
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.043498497 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.025428340 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.043498497 0.025428340 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.000000 0.500000 0.000000 1.000000
0.333333 0.500000 0.000000 2.000000
0.000000 0.000000 0.500000 1.000000
0.333333 0.000000 0.500000 2.000000
0.000000 0.500000 0.500000 1.000000
0.333333 0.500000 0.500000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.043498 0.000000 0.000000 2.000000
0.000000 0.025428 0.000000 1.000000
0.043498 0.025428 0.000000 2.000000
0.000000 0.000000 0.046137 1.000000
0.043498 0.000000 0.046137 2.000000
0.000000 0.025428 0.046137 1.000000
0.043498 0.025428 0.046137 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 87
number of dos NEDOS = 301 number of ions NIONS = 37
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 207360
max r-space proj IRMAX = 1222 max aug-charges IRDMAX= 4445
dimension x,y,z NGX = 40 NGY = 96 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 192 NGZF= 108
support grid NGXF= 80 NGYF= 192 NGZF= 108
ions per type = 32 1 4
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.12, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.23, 16.57 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 = 2 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. 12.50 32.07 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 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
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= -0.134E-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 = 28.09 12.01 1.00
Ionic Valenz
ZVAL = 4.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 136.0000 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 = 0.29E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 44.13 297.83
Fermi-wavevector in a.u.,A,eV,Ry = 0.714928 1.351019 6.954243 0.511122
Thomas-Fermi vector in A = 1.802956
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
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 19
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 : 1632.96
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.083
0.04349850 0.00000000 0.00000000 0.167
0.00000000 0.02542834 0.00000000 0.083
0.04349850 0.02542834 0.00000000 0.167
0.00000000 0.00000000 0.04613712 0.083
0.04349850 0.00000000 0.04613712 0.167
0.00000000 0.02542834 0.04613712 0.083
0.04349850 0.02542834 0.04613712 0.167
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.083
0.33333333 0.00000000 0.00000000 0.167
0.00000000 0.50000000 0.00000000 0.083
0.33333333 0.50000000 0.00000000 0.167
0.00000000 0.00000000 0.50000000 0.083
0.33333333 0.00000000 0.50000000 0.167
0.00000000 0.50000000 0.50000000 0.083
0.33333333 0.50000000 0.50000000 0.167
position of ions in fractional coordinates (direct lattice)
0.78119322 0.53101793 0.14331685
0.83451985 0.21509434 0.47276857
0.05036635 0.56058509 0.24403239
0.07702933 0.25186752 0.35723385
0.87277891 0.33233688 0.08038390
0.90538093 0.44266535 0.41098343
0.12514904 0.33008987 0.19514144
0.15348659 0.44137853 0.27753829
0.88633454 0.53071810 0.56201051
0.91866779 0.29822713 0.87863019
0.10657975 0.47008135 0.66592703
0.19829891 0.28868142 0.80837968
0.94709260 0.33424658 0.50369787
0.83087187 0.44299500 0.00059579
0.20374804 0.34915870 0.62243876
0.06603104 0.42110963 0.86250350
0.27782460 0.52010749 0.11834822
0.32757253 0.21988380 0.47428087
0.51733333 0.55186297 0.24805836
0.57909077 0.24696030 0.35632459
0.36755461 0.32301627 0.06155257
0.40715793 0.44712551 0.39139046
0.61214979 0.32603992 0.19165574
0.66838004 0.43662888 0.27357447
0.38942691 0.48301452 0.59530215
0.42239304 0.23491924 0.91224359
0.66794801 0.46415847 0.66804167
0.62997690 0.30922416 0.81283165
0.44009387 0.33750636 0.48225882
0.32963046 0.43211041 0.97309628
0.67897961 0.34551263 0.61202859
0.59836286 0.42649861 0.86686000
0.37358518 0.67522743 0.56750388
0.26068926 0.64818985 0.51810675
0.37102671 0.65469755 0.66678987
0.49793342 0.65214952 0.52475081
0.35920475 0.75011792 0.56020440
position of ions in cartesian coordinates (Angst):
5.98636176 10.44145866 1.55316197
6.39500906 4.22942152 5.12351591
0.38596238 11.02284068 2.64464246
0.59028346 4.95249623 3.87143611
6.68819207 6.53477331 0.87114122
6.93802460 8.70417304 4.45393429
0.95902961 6.49059012 2.11479852
1.17618309 8.67887017 3.00775461
6.79207021 10.43556307 6.09065402
7.03984314 5.86406988 9.52194381
0.81673128 9.24325659 7.21682437
1.51958438 5.67637163 8.76062077
7.25766530 6.57232393 5.45870478
6.36705423 8.71065498 0.00645673
1.56134161 6.86554243 6.74553068
0.50600246 8.28032077 9.34717468
2.12899769 10.22692559 1.28257043
2.51022105 4.32359715 5.13990510
3.96437704 10.85133677 2.68827294
4.43763048 4.85600507 3.86158223
2.81660773 6.35150122 0.66706120
3.12009193 8.79187362 4.24160018
4.69096506 6.41095555 2.07702308
5.12186308 8.58547733 2.96479766
2.98421735 9.49756281 6.45144418
3.23684010 4.61924051 9.88622097
5.11855240 9.12679441 7.23974127
4.82757598 6.08030558 8.80886793
3.37248334 6.63642131 5.22636422
2.52599118 8.49663020 10.54569739
5.20308865 6.79384939 6.63271296
4.58531443 8.38628482 9.39438720
2.86282059 13.27706448 6.15018710
1.99768787 12.74542184 5.61485756
2.84321478 12.87338340 7.22617519
3.81571359 12.82328123 5.68686096
2.75262192 14.74964367 6.07108074
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 29649
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 29696
k-point 4 : 0.3333 0.5000 0.0000 plane waves: 29692
k-point 5 : 0.0000 0.0000 0.5000 plane waves: 29692
k-point 6 : 0.3333 0.0000 0.5000 plane waves: 29646
k-point 7 : 0.0000 0.5000 0.5000 plane waves: 29736
k-point 8 : 0.3333 0.5000 0.5000 plane waves: 29656
maximum and minimum number of plane-waves per node : 29736 29646
maximum number of plane-waves: 29736
maximum index in each direction:
IXMAX= 12 IYMAX= 32 IZMAX= 17
IXMIN= -12 IYMIN= -32 IZMIN= -18
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 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 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 924390. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3150. kBytes
fftplans : 57504. kBytes
grid : 164904. kBytes
one-center: 227. kBytes
wavefun : 668605. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 65 NGZ = 35
(NGX = 80 NGY =192 NGZ =108)
gives a total of 56875 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 136.0000000 magnetization 0.1070000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1141
Maximum index for augmentation-charges 4133 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.151
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2808
total energy-change (2. order) : 0.6103841E+03 (-0.3911561E+04)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 8395.15669225
-Hartree energ DENC = -11452.19968466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.82115752
PAW double counting = 2937.01645563 -2374.63634374
entropy T*S EENTRO = 0.01252675
eigenvalues EBANDS = -135.24085816
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 610.38409583 eV
energy without entropy = 610.37156908 energy(sigma->0) = 610.37992025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3656
total energy-change (2. order) :-0.7272038E+03 (-0.7057524E+03)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 8395.15669225
-Hartree energ DENC = -11452.19968466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.82115752
PAW double counting = 2937.01645563 -2374.63634374
entropy T*S EENTRO = 0.02116662
eigenvalues EBANDS = -862.45325349
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.81965963 eV
energy without entropy = -116.84082625 energy(sigma->0) = -116.82671517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3364
total energy-change (2. order) :-0.6813677E+02 (-0.6717067E+02)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 8395.15669225
-Hartree energ DENC = -11452.19968466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.82115752
PAW double counting = 2937.01645563 -2374.63634374
entropy T*S EENTRO = 0.02544374
eigenvalues EBANDS = -930.59430190
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.95643091 eV
energy without entropy = -184.98187466 energy(sigma->0) = -184.96491216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 4248
total energy-change (2. order) :-0.3062910E+01 (-0.3043879E+01)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 8395.15669225
-Hartree energ DENC = -11452.19968466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.82115752
PAW double counting = 2937.01645563 -2374.63634374
entropy T*S EENTRO = 0.02724513
eigenvalues EBANDS = -933.65901312
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.01934074 eV
energy without entropy = -188.04658588 energy(sigma->0) = -188.02842246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 4136
total energy-change (2. order) :-0.6504409E-01 (-0.6499586E-01)
number of electron 136.0000030 magnetization 0.0911645
augmentation part -7.5882048 magnetization 0.0906062
Broyden mixing:
rms(total) = 0.19673E+01 rms(broyden)= 0.19672E+01
rms(prec ) = 0.21029E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 8395.15669225
-Hartree energ DENC = -11452.19968466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.82115752
PAW double counting = 2937.01645563 -2374.63634374
entropy T*S EENTRO = 0.02728763
eigenvalues EBANDS = -933.72409971
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.08438484 eV
energy without entropy = -188.11167247 energy(sigma->0) = -188.09348072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3152
total energy-change (2. order) : 0.5244651E+01 (-0.1291392E+01)
number of electron 136.0000027 magnetization 0.0670740
augmentation part -7.5183430 magnetization 0.0655564
Broyden mixing:
rms(total) = 0.11363E+01 rms(broyden)= 0.11362E+01
rms(prec ) = 0.11859E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9010
1.9010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 8395.15669225
-Hartree energ DENC = -11530.10955591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.89649585
PAW double counting = 5907.94223706 -5347.06748312
entropy T*S EENTRO = 0.03027651
eigenvalues EBANDS = -852.99186974
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -182.83973351 eV
energy without entropy = -182.87001003 energy(sigma->0) = -182.84982569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3472
total energy-change (2. order) : 0.1247102E+01 (-0.4049445E+00)
number of electron 136.0000026 magnetization 0.0504754
augmentation part -7.4477136 magnetization 0.0498353
Broyden mixing:
rms(total) = 0.32794E+00 rms(broyden)= 0.32792E+00
rms(prec ) = 0.34472E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6991
1.0425 2.3557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 8395.15669225
-Hartree energ DENC = -11591.27347692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.42733220
PAW double counting = 10518.25367556 -9958.67830347
entropy T*S EENTRO = 0.03371207
eigenvalues EBANDS = -793.75406459
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -181.59263200 eV
energy without entropy = -181.62634407 energy(sigma->0) = -181.60386936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3592
total energy-change (2. order) : 0.7083898E-01 (-0.4157985E-01)
number of electron 136.0000025 magnetization 0.0408897
augmentation part -7.4581361 magnetization 0.0404133
Broyden mixing:
rms(total) = 0.10480E+00 rms(broyden)= 0.10479E+00
rms(prec ) = 0.11698E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5191
2.3643 1.0964 1.0964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 8395.15669225
-Hartree energ DENC = -11609.63419936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.85174752
PAW double counting = 12350.37610604 -11791.00875846
entropy T*S EENTRO = 0.03368427
eigenvalues EBANDS = -776.69003553
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -181.52179303 eV
energy without entropy = -181.55547730 energy(sigma->0) = -181.53302112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3560
total energy-change (2. order) : 0.1186625E-02 (-0.6974613E-02)
number of electron 136.0000026 magnetization 0.0328262
augmentation part -7.4596098 magnetization 0.0323477
Broyden mixing:
rms(total) = 0.58936E-01 rms(broyden)= 0.58934E-01
rms(prec ) = 0.68990E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4458
2.2246 1.5489 0.8925 1.1172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 8395.15669225
-Hartree energ DENC = -11616.51460997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.60684417
PAW double counting = 12470.00360451 -11910.57143000
entropy T*S EENTRO = 0.03337958
eigenvalues EBANDS = -770.11786388
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -181.52060640 eV
energy without entropy = -181.55398598 energy(sigma->0) = -181.53173293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3832
total energy-change (2. order) :-0.1047697E-02 (-0.9962095E-03)
number of electron 136.0000026 magnetization 0.0251227
augmentation part -7.4601868 magnetization 0.0247873
Broyden mixing:
rms(total) = 0.33377E-01 rms(broyden)= 0.33377E-01
rms(prec ) = 0.42470E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4514
2.0594 2.0594 1.3351 1.1208 0.6822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 8395.15669225
-Hartree energ DENC = -11621.48062306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.52340808
PAW double counting = 12352.41445353 -11792.92522295
entropy T*S EENTRO = 0.03332817
eigenvalues EBANDS = -765.29333925
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -181.52165410 eV
energy without entropy = -181.55498227 energy(sigma->0) = -181.53276349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3168
total energy-change (2. order) :-0.9961671E-03 (-0.3323889E-03)
number of electron 136.0000026 magnetization 0.0178219
augmentation part -7.4590953 magnetization 0.0175531
Broyden mixing:
rms(total) = 0.16528E-01 rms(broyden)= 0.16528E-01
rms(prec ) = 0.25072E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4893
2.4534 2.4534 1.2152 1.2152 0.9772 0.6213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 8395.15669225
-Hartree energ DENC = -11626.44896861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.40368274
PAW double counting = 12301.41207334 -11741.89716511
entropy T*S EENTRO = 0.03334151
eigenvalues EBANDS = -760.47140619
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -181.52265027 eV
energy without entropy = -181.55599178 energy(sigma->0) = -181.53376410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3384
total energy-change (2. order) :-0.3116244E-03 (-0.2347241E-03)
number of electron 136.0000026 magnetization 0.0132033
augmentation part -7.4578070 magnetization 0.0129780
Broyden mixing:
rms(total) = 0.82648E-02 rms(broyden)= 0.82647E-02
rms(prec ) = 0.14925E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4669
2.5689 2.5689 1.3465 1.3465 1.0449 0.7815 0.6112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 8395.15669225
-Hartree energ DENC = -11631.17910980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.28353357
PAW double counting = 12292.92545972 -11733.39739051
entropy T*S EENTRO = 0.03334290
eigenvalues EBANDS = -755.87488816
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -181.52296189 eV
energy without entropy = -181.55630480 energy(sigma->0) = -181.53407619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1195592E-02 (-0.9000889E-04)
number of electron 136.0000026 magnetization 0.0069472
augmentation part -7.4570319 magnetization 0.0067993
Broyden mixing:
rms(total) = 0.57539E-02 rms(broyden)= 0.57538E-02
rms(prec ) = 0.10584E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5036
2.6549 2.6549 1.6694 1.6694 1.0166 1.0166 0.7322 0.6152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 8395.15669225
-Hartree energ DENC = -11633.85352930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.23688693
PAW double counting = 12289.74065662 -11730.20938932
entropy T*S EENTRO = 0.03334574
eigenvalues EBANDS = -753.25151183
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -181.52415748 eV
energy without entropy = -181.55750322 energy(sigma->0) = -181.53527273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3168
total energy-change (2. order) :-0.1223842E-02 (-0.9261975E-04)
number of electron 136.0000026 magnetization 0.0030683
augmentation part -7.4563091 magnetization 0.0029732
Broyden mixing:
rms(total) = 0.29643E-02 rms(broyden)= 0.29642E-02
rms(prec ) = 0.57026E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6103
3.7958 2.4658 2.2291 1.4183 1.1563 1.1563 0.9652 0.6905 0.6157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 8395.15669225
-Hartree energ DENC = -11637.10955952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.19621565
PAW double counting = 12275.14119860 -11715.60456570
entropy T*S EENTRO = 0.03336682
eigenvalues EBANDS = -750.04276342
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -181.52538133 eV
energy without entropy = -181.55874815 energy(sigma->0) = -181.53650360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3280
total energy-change (2. order) :-0.9633650E-03 (-0.3469545E-04)
number of electron 136.0000026 magnetization 0.0014583
augmentation part -7.4560012 magnetization 0.0014153
Broyden mixing:
rms(total) = 0.22350E-02 rms(broyden)= 0.22349E-02
rms(prec ) = 0.36650E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6145
4.2039 2.3300 2.3300 1.4859 1.4859 1.1075 1.1075 0.8193 0.6153 0.6595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 8395.15669225
-Hartree energ DENC = -11638.98673023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.17634748
PAW double counting = 12269.93607883 -11710.39573957
entropy T*S EENTRO = 0.03338427
eigenvalues EBANDS = -748.19014805
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -181.52634469 eV
energy without entropy = -181.55972896 energy(sigma->0) = -181.53747278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2872
total energy-change (2. order) :-0.9961689E-03 (-0.1171932E-04)
number of electron 136.0000026 magnetization 0.0001809
augmentation part -7.4560380 magnetization 0.0001634
Broyden mixing:
rms(total) = 0.12564E-02 rms(broyden)= 0.12563E-02
rms(prec ) = 0.23045E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7418
5.0583 2.6418 2.6418 2.0518 1.5502 1.1076 1.1076 0.9897 0.7524 0.6156
0.6432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 8395.15669225
-Hartree energ DENC = -11639.61001301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.17749262
PAW double counting = 12274.88463716 -11715.34414767
entropy T*S EENTRO = 0.03339018
eigenvalues EBANDS = -747.56687243
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -181.52734086 eV
energy without entropy = -181.56073104 energy(sigma->0) = -181.53847092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2728
total energy-change (2. order) :-0.7003368E-03 (-0.7646694E-05)
number of electron 136.0000026 magnetization -0.0001308
augmentation part -7.4560742 magnetization -0.0001359
Broyden mixing:
rms(total) = 0.95332E-03 rms(broyden)= 0.95329E-03
rms(prec ) = 0.14789E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7344
5.6277 2.8375 2.3424 2.2155 1.5705 1.1968 1.1968 1.0184 0.8526 0.7021
0.6168 0.6359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 8395.15669225
-Hartree energ DENC = -11640.11738136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.18033914
PAW double counting = 12277.24392542 -11717.70369529
entropy T*S EENTRO = 0.03338970
eigenvalues EBANDS = -747.05709806
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -181.52804120 eV
energy without entropy = -181.56143089 energy(sigma->0) = -181.53917110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2360
total energy-change (2. order) :-0.2552961E-03 (-0.1130678E-05)
number of electron 136.0000026 magnetization -0.0003758
augmentation part -7.4560618 magnetization -0.0003747
Broyden mixing:
rms(total) = 0.64352E-03 rms(broyden)= 0.64351E-03
rms(prec ) = 0.10608E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7864
5.9621 2.9468 2.4257 2.4257 1.8765 1.5724 1.1188 1.1188 0.9213 0.9124
0.6941 0.6199 0.6288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 8395.15669225
-Hartree energ DENC = -11640.29316832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.18050820
PAW double counting = 12276.00528489 -11716.46506729
entropy T*S EENTRO = 0.03338700
eigenvalues EBANDS = -746.88138212
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -181.52829649 eV
energy without entropy = -181.56168349 energy(sigma->0) = -181.53942549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2496
total energy-change (2. order) :-0.3956734E-03 (-0.2349075E-05)
number of electron 136.0000026 magnetization -0.0003631
augmentation part -7.4560659 magnetization -0.0003570
Broyden mixing:
rms(total) = 0.35334E-03 rms(broyden)= 0.35332E-03
rms(prec ) = 0.54906E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8494
6.5530 3.7739 2.4680 2.4680 2.0195 1.5872 1.1691 1.1691 1.0040 0.9855
0.7764 0.6724 0.6226 0.6226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 8395.15669225
-Hartree energ DENC = -11640.48766622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.18033799
PAW double counting = 12275.90429715 -11716.36442195
entropy T*S EENTRO = 0.03338673
eigenvalues EBANDS = -746.68710742
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -181.52869217 eV
energy without entropy = -181.56207890 energy(sigma->0) = -181.53982108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) :-0.1522478E-03 (-0.5898507E-06)
number of electron 136.0000026 magnetization -0.0002713
augmentation part -7.4560720 magnetization -0.0002679
Broyden mixing:
rms(total) = 0.28683E-03 rms(broyden)= 0.28683E-03
rms(prec ) = 0.37810E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8867
6.9893 4.2922 2.4871 2.2681 2.2681 1.5533 1.5533 1.1656 1.1656 0.9533
0.9533 0.7468 0.6643 0.6190 0.6215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 8395.15669225
-Hartree energ DENC = -11640.53396918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.18043792
PAW double counting = 12276.26120981 -11716.72152727
entropy T*S EENTRO = 0.03338909
eigenvalues EBANDS = -746.64066648
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -181.52884441 eV
energy without entropy = -181.56223350 energy(sigma->0) = -181.53997411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.1067280E-03 (-0.5479613E-06)
number of electron 136.0000026 magnetization -0.0001843
augmentation part -7.4560756 magnetization -0.0001819
Broyden mixing:
rms(total) = 0.13835E-03 rms(broyden)= 0.13835E-03
rms(prec ) = 0.18854E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9642
7.6212 4.8713 2.6463 2.6463 2.1618 1.7371 1.7371 1.3180 1.1061 1.1061
0.9544 0.9011 0.7195 0.6588 0.6187 0.6228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 8395.15669225
-Hartree energ DENC = -11640.55542920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.18038416
PAW double counting = 12275.81044806 -11716.27072286
entropy T*S EENTRO = 0.03339087
eigenvalues EBANDS = -746.61941138
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -181.52895114 eV
energy without entropy = -181.56234201 energy(sigma->0) = -181.54008143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.5208964E-04 (-0.3133458E-06)
number of electron 136.0000026 magnetization -0.0001374
augmentation part -7.4560773 magnetization -0.0001358
Broyden mixing:
rms(total) = 0.83505E-04 rms(broyden)= 0.83504E-04
rms(prec ) = 0.10430E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9693
8.0886 5.1548 2.9861 2.5400 1.9851 1.9851 1.5814 1.5814 1.1606 1.1606
0.9192 0.9192 0.8159 0.7087 0.6198 0.6242 0.6468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 8395.15669225
-Hartree energ DENC = -11640.56788278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.18029493
PAW double counting = 12275.30746827 -11715.76762174
entropy T*S EENTRO = 0.03339031
eigenvalues EBANDS = -746.60721990
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -181.52900323 eV
energy without entropy = -181.56239354 energy(sigma->0) = -181.54013334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1231006E-04 (-0.8725110E-07)
number of electron 136.0000026 magnetization -0.0000803
augmentation part -7.4560784 magnetization -0.0000794
Broyden mixing:
rms(total) = 0.52119E-04 rms(broyden)= 0.52118E-04
rms(prec ) = 0.66079E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9863
8.3880 5.3029 3.0681 2.4438 2.2294 2.2294 1.6915 1.6915 1.2924 1.0804
1.0804 0.9546 0.9546 0.7687 0.6904 0.6442 0.6186 0.6245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 8395.15669225
-Hartree energ DENC = -11640.56671917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.18028995
PAW double counting = 12275.37922844 -11715.83936411
entropy T*S EENTRO = 0.03338969
eigenvalues EBANDS = -746.60841797
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -181.52901554 eV
energy without entropy = -181.56240523 energy(sigma->0) = -181.54014544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.8853312E-05 (-0.7303578E-07)
number of electron 136.0000026 magnetization -0.0000803
augmentation part -7.4560784 magnetization -0.0000794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 8395.15669225
-Hartree energ DENC = -11640.56257290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.18034964
PAW double counting = 12275.50903852 -11715.96917155
entropy T*S EENTRO = 0.03338947
eigenvalues EBANDS = -746.61251582
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -181.52902439 eV
energy without entropy = -181.56241386 energy(sigma->0) = -181.54015422
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -89.6522 2 -89.5841 3 -89.6720 4 -89.7577 5 -89.5374
6 -89.8980 7 -89.6784 8 -89.7893 9 -89.4021 10 -89.9649
11 -90.0437 12 -90.2407 13 -89.8827 14 -89.6257 15 -90.1715
16 -90.0095 17 -89.7714 18 -89.5835 19 -89.7861 20 -89.8699
21 -89.6764 22 -89.8406 23 -89.7468 24 -89.9263 25 -90.1821
26 -89.3909 27 -89.6065 28 -89.6611 29 -89.7661 30 -89.7125
31 -89.7834 32 -89.5775 33 -54.7253 34 -37.2198 35 -37.3038
36 -37.2444 37 -36.6032
E-fermi : -0.5814 XC(G=0): -4.6428 alpha+bet : -4.8291
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -12.7672 1.00000
2 -12.1986 1.00000
3 -11.7833 1.00000
4 -11.7328 1.00000
5 -11.2288 1.00000
6 -10.7304 1.00000
7 -10.5548 1.00000
8 -10.3147 1.00000
9 -10.2396 1.00000
10 -10.0831 1.00000
11 -9.8506 1.00000
12 -9.4402 1.00000
13 -9.1150 1.00000
14 -9.0440 1.00000
15 -8.7932 1.00000
16 -8.6344 1.00000
17 -8.3938 1.00000
18 -8.2799 1.00000
19 -7.9502 1.00000
20 -7.7799 1.00000
21 -7.4943 1.00000
22 -7.4338 1.00000
23 -7.0867 1.00000
24 -6.6111 1.00000
25 -6.5180 1.00000
26 -6.3888 1.00000
27 -6.2257 1.00000
28 -6.1032 1.00000
29 -5.9230 1.00000
30 -5.2412 1.00000
31 -4.9747 1.00000
32 -4.9485 1.00000
33 -4.8140 1.00000
34 -4.6009 1.00000
35 -4.5042 1.00000
36 -4.3231 1.00000
37 -4.2609 1.00000
38 -4.0771 1.00000
39 -3.9802 1.00000
40 -3.8576 1.00000
41 -3.6979 1.00000
42 -3.4800 1.00000
43 -3.4246 1.00000
44 -3.3440 1.00000
45 -3.1885 1.00000
46 -3.1592 1.00000
47 -3.0394 1.00000
48 -2.8549 1.00000
49 -2.8121 1.00000
50 -2.7509 1.00000
51 -2.6317 1.00000
52 -2.5437 1.00000
53 -2.4548 1.00000
54 -2.4442 1.00000
55 -2.2356 1.00000
56 -2.1318 1.00000
57 -1.9999 1.00000
58 -1.8857 1.00000
59 -1.7839 1.00000
60 -1.6911 1.00000
61 -1.4416 1.00000
62 -1.4065 1.00000
63 -1.3269 1.00000
64 -1.3110 1.00000
65 -1.1150 1.00053
66 -0.9985 1.00601
67 -0.8911 1.02545
68 -0.8194 1.03526
69 -0.1600 -0.00557
70 0.1013 -0.00001
71 0.2225 -0.00000
72 0.3383 -0.00000
73 0.4732 -0.00000
74 0.5875 -0.00000
75 0.8181 -0.00000
76 1.0216 -0.00000
77 1.0963 -0.00000
78 1.1978 -0.00000
79 1.2863 -0.00000
80 1.3119 -0.00000
81 1.5089 -0.00000
82 1.5393 -0.00000
83 1.7089 -0.00000
84 1.7521 -0.00000
85 1.8752 -0.00000
86 1.9478 -0.00000
87 2.0301 -0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -12.5214 1.00000
2 -12.1981 1.00000
3 -11.8315 1.00000
4 -11.4953 1.00000
5 -11.4677 1.00000
6 -10.9934 1.00000
7 -10.8700 1.00000
8 -10.7606 1.00000
9 -10.3131 1.00000
10 -10.0015 1.00000
11 -9.8436 1.00000
12 -9.3872 1.00000
13 -9.1476 1.00000
14 -9.0114 1.00000
15 -8.8060 1.00000
16 -8.4969 1.00000
17 -8.1414 1.00000
18 -8.0549 1.00000
19 -7.8740 1.00000
20 -7.5707 1.00000
21 -7.1537 1.00000
22 -7.0036 1.00000
23 -6.7743 1.00000
24 -6.5169 1.00000
25 -6.4067 1.00000
26 -6.3842 1.00000
27 -6.0780 1.00000
28 -5.5768 1.00000
29 -5.3580 1.00000
30 -5.1955 1.00000
31 -5.1266 1.00000
32 -4.9735 1.00000
33 -4.9357 1.00000
34 -4.7317 1.00000
35 -4.6507 1.00000
36 -4.5783 1.00000
37 -4.4957 1.00000
38 -4.3725 1.00000
39 -4.2669 1.00000
40 -4.2314 1.00000
41 -4.0029 1.00000
42 -3.9067 1.00000
43 -3.8733 1.00000
44 -3.7428 1.00000
45 -3.5591 1.00000
46 -3.4096 1.00000
47 -3.2401 1.00000
48 -3.0835 1.00000
49 -2.9808 1.00000
50 -2.9288 1.00000
51 -2.8237 1.00000
52 -2.6187 1.00000
53 -2.4900 1.00000
54 -2.3912 1.00000
55 -2.2878 1.00000
56 -2.1757 1.00000
57 -1.9937 1.00000
58 -1.9089 1.00000
59 -1.8647 1.00000
60 -1.7807 1.00000
61 -1.6764 1.00000
62 -1.5116 1.00000
63 -1.3355 1.00000
64 -1.2630 1.00001
65 -1.1773 1.00010
66 -1.0770 1.00128
67 -0.8791 1.02816
68 -0.7265 0.96842
69 -0.1100 -0.00214
70 0.1283 -0.00000
71 0.2564 -0.00000
72 0.4058 -0.00000
73 0.6998 -0.00000
74 0.9815 -0.00000
75 1.1167 -0.00000
76 1.3142 -0.00000
77 1.4190 -0.00000
78 1.5069 -0.00000
79 1.5849 -0.00000
80 1.6995 -0.00000
81 1.8177 -0.00000
82 1.8237 -0.00000
83 1.9222 -0.00000
84 2.0597 -0.00000
85 2.1595 -0.00000
86 2.1930 -0.00000
87 2.2784 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -12.7672 1.00000
2 -12.1986 1.00000
3 -11.7833 1.00000
4 -11.7328 1.00000
5 -11.2288 1.00000
6 -10.7304 1.00000
7 -10.5548 1.00000
8 -10.3147 1.00000
9 -10.2396 1.00000
10 -10.0831 1.00000
11 -9.8505 1.00000
12 -9.4402 1.00000
13 -9.1150 1.00000
14 -9.0440 1.00000
15 -8.7932 1.00000
16 -8.6344 1.00000
17 -8.3938 1.00000
18 -8.2799 1.00000
19 -7.9502 1.00000
20 -7.7799 1.00000
21 -7.4943 1.00000
22 -7.4337 1.00000
23 -7.0867 1.00000
24 -6.6111 1.00000
25 -6.5180 1.00000
26 -6.3888 1.00000
27 -6.2257 1.00000
28 -6.1032 1.00000
29 -5.9230 1.00000
30 -5.2412 1.00000
31 -4.9746 1.00000
32 -4.9485 1.00000
33 -4.8139 1.00000
34 -4.6009 1.00000
35 -4.5042 1.00000
36 -4.3229 1.00000
37 -4.2609 1.00000
38 -4.0771 1.00000
39 -3.9802 1.00000
40 -3.8576 1.00000
41 -3.6979 1.00000
42 -3.4800 1.00000
43 -3.4246 1.00000
44 -3.3440 1.00000
45 -3.1885 1.00000
46 -3.1592 1.00000
47 -3.0394 1.00000
48 -2.8549 1.00000
49 -2.8121 1.00000
50 -2.7509 1.00000
51 -2.6317 1.00000
52 -2.5437 1.00000
53 -2.4548 1.00000
54 -2.4442 1.00000
55 -2.2356 1.00000
56 -2.1318 1.00000
57 -1.9999 1.00000
58 -1.8857 1.00000
59 -1.7839 1.00000
60 -1.6911 1.00000
61 -1.4416 1.00000
62 -1.4065 1.00000
63 -1.3269 1.00000
64 -1.3110 1.00000
65 -1.1150 1.00053
66 -0.9985 1.00601
67 -0.8911 1.02546
68 -0.8194 1.03526
69 -0.1600 -0.00557
70 0.1013 -0.00001
71 0.2225 -0.00000
72 0.3383 -0.00000
73 0.4732 -0.00000
74 0.5875 -0.00000
75 0.8181 -0.00000
76 1.0217 -0.00000
77 1.0963 -0.00000
78 1.1978 -0.00000
79 1.2862 -0.00000
80 1.3118 -0.00000
81 1.5088 -0.00000
82 1.5390 -0.00000
83 1.7089 -0.00000
84 1.7520 -0.00000
85 1.8755 -0.00000
86 1.9482 -0.00000
87 2.0316 -0.00000
k-point 4 : 0.3333 0.5000 0.0000
band No. band energies occupation
1 -12.5214 1.00000
2 -12.1981 1.00000
3 -11.8315 1.00000
4 -11.4953 1.00000
5 -11.4677 1.00000
6 -10.9934 1.00000
7 -10.8700 1.00000
8 -10.7606 1.00000
9 -10.3131 1.00000
10 -10.0015 1.00000
11 -9.8436 1.00000
12 -9.3872 1.00000
13 -9.1476 1.00000
14 -9.0114 1.00000
15 -8.8060 1.00000
16 -8.4969 1.00000
17 -8.1414 1.00000
18 -8.0549 1.00000
19 -7.8740 1.00000
20 -7.5707 1.00000
21 -7.1537 1.00000
22 -7.0036 1.00000
23 -6.7743 1.00000
24 -6.5169 1.00000
25 -6.4067 1.00000
26 -6.3842 1.00000
27 -6.0780 1.00000
28 -5.5768 1.00000
29 -5.3580 1.00000
30 -5.1955 1.00000
31 -5.1266 1.00000
32 -4.9737 1.00000
33 -4.9357 1.00000
34 -4.7317 1.00000
35 -4.6507 1.00000
36 -4.5783 1.00000
37 -4.4957 1.00000
38 -4.3725 1.00000
39 -4.2669 1.00000
40 -4.2314 1.00000
41 -4.0029 1.00000
42 -3.9067 1.00000
43 -3.8733 1.00000
44 -3.7428 1.00000
45 -3.5591 1.00000
46 -3.4096 1.00000
47 -3.2401 1.00000
48 -3.0835 1.00000
49 -2.9808 1.00000
50 -2.9288 1.00000
51 -2.8237 1.00000
52 -2.6187 1.00000
53 -2.4900 1.00000
54 -2.3912 1.00000
55 -2.2878 1.00000
56 -2.1757 1.00000
57 -1.9937 1.00000
58 -1.9089 1.00000
59 -1.8647 1.00000
60 -1.7807 1.00000
61 -1.6764 1.00000
62 -1.5116 1.00000
63 -1.3355 1.00000
64 -1.2630 1.00001
65 -1.1773 1.00010
66 -1.0770 1.00128
67 -0.8791 1.02816
68 -0.7265 0.96842
69 -0.1100 -0.00214
70 0.1284 -0.00000
71 0.2564 -0.00000
72 0.4058 -0.00000
73 0.6998 -0.00000
74 0.9816 -0.00000
75 1.1167 -0.00000
76 1.3142 -0.00000
77 1.4189 -0.00000
78 1.5068 -0.00000
79 1.5850 -0.00000
80 1.6994 -0.00000
81 1.8176 -0.00000
82 1.8237 -0.00000
83 1.9222 -0.00000
84 2.0594 -0.00000
85 2.1594 -0.00000
86 2.1931 -0.00000
87 2.3234 -0.00000
k-point 5 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -12.5835 1.00000
2 -12.3951 1.00000
3 -12.1973 1.00000
4 -11.4124 1.00000
5 -10.8568 1.00000
6 -10.6265 1.00000
7 -10.5521 1.00000
8 -10.4266 1.00000
9 -10.2394 1.00000
10 -10.1232 1.00000
11 -9.9295 1.00000
12 -9.5101 1.00000
13 -9.4262 1.00000
14 -9.0444 1.00000
15 -8.9351 1.00000
16 -8.6071 1.00000
17 -8.4413 1.00000
18 -8.2505 1.00000
19 -7.6804 1.00000
20 -7.5822 1.00000
21 -7.3542 1.00000
22 -7.1140 1.00000
23 -7.0787 1.00000
24 -6.9945 1.00000
25 -6.7042 1.00000
26 -6.4669 1.00000
27 -6.2473 1.00000
28 -6.0019 1.00000
29 -5.9234 1.00000
30 -5.3668 1.00000
31 -4.9828 1.00000
32 -4.9408 1.00000
33 -4.8687 1.00000
34 -4.6132 1.00000
35 -4.4049 1.00000
36 -4.3289 1.00000
37 -4.1739 1.00000
38 -4.0705 1.00000
39 -3.9894 1.00000
40 -3.8598 1.00000
41 -3.7129 1.00000
42 -3.5630 1.00000
43 -3.4475 1.00000
44 -3.2437 1.00000
45 -3.2147 1.00000
46 -3.0745 1.00000
47 -2.9927 1.00000
48 -2.8475 1.00000
49 -2.7468 1.00000
50 -2.6993 1.00000
51 -2.6422 1.00000
52 -2.5084 1.00000
53 -2.4310 1.00000
54 -2.2749 1.00000
55 -2.1155 1.00000
56 -2.0663 1.00000
57 -1.9937 1.00000
58 -1.9710 1.00000
59 -1.7901 1.00000
60 -1.6829 1.00000
61 -1.6322 1.00000
62 -1.4666 1.00000
63 -1.3593 1.00000
64 -1.2686 1.00001
65 -1.2161 1.00003
66 -1.0641 1.00169
67 -0.8216 1.03536
68 -0.7191 0.95575
69 -0.1703 -0.00665
70 -0.0053 -0.00018
71 0.0868 -0.00001
72 0.2620 -0.00000
73 0.4433 -0.00000
74 0.5630 -0.00000
75 0.6072 -0.00000
76 0.8370 -0.00000
77 0.9664 -0.00000
78 0.9869 -0.00000
79 1.1943 -0.00000
80 1.2853 -0.00000
81 1.3094 -0.00000
82 1.3805 -0.00000
83 1.5068 -0.00000
84 1.6393 -0.00000
85 1.8129 -0.00000
86 1.8701 -0.00000
87 2.0130 -0.00000
k-point 6 : 0.3333 0.0000 0.5000
band No. band energies occupation
1 -12.3461 1.00000
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.160 26.736 -0.002 0.001 0.001 -0.003 0.002 0.001
26.736 37.312 -0.002 0.002 0.001 -0.004 0.003 0.002
-0.002 -0.002 4.288 -0.001 0.001 7.996 -0.001 0.001
0.001 0.002 -0.001 4.288 -0.001 -0.001 7.997 -0.002
0.001 0.001 0.001 -0.001 4.287 0.001 -0.002 7.993
-0.003 -0.004 7.996 -0.001 0.001 14.921 -0.003 0.003
0.002 0.003 -0.001 7.997 -0.002 -0.003 14.922 -0.004
0.001 0.002 0.001 -0.002 7.993 0.003 -0.004 14.916
pseudopotential strength for first ion, spin component: 2
19.160 26.736 -0.002 0.001 0.001 -0.003 0.002 0.001
26.736 37.312 -0.002 0.002 0.001 -0.004 0.003 0.002
-0.002 -0.002 4.288 -0.001 0.001 7.996 -0.001 0.001
0.001 0.002 -0.001 4.288 -0.001 -0.001 7.997 -0.002
0.001 0.001 0.001 -0.001 4.287 0.001 -0.002 7.993
-0.003 -0.004 7.996 -0.001 0.001 14.921 -0.003 0.003
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0.001 0.002 0.001 -0.002 7.993 0.003 -0.004 14.916
total augmentation occupancy for first ion, spin component: 1
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0.481 -0.370 0.370 2.514 -0.117 -0.110 -0.550 0.072
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total augmentation occupancy for first ion, spin component: 2
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0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 24.95083 24.95083 24.95083
Ewald 10952.58243-13008.09690 10450.65889 -28.13811 19.37264 -79.63472
Hartree 11386.90893-10837.64376 11091.29610 -4.49685 35.01585 -15.12521
E(xc) -426.59896 -426.32920 -426.44991 0.06310 0.09175 -0.50231
Local -23975.36615 22228.04355-23174.49982 32.74055 -51.55854 83.37661
n-local 1263.25214 1212.65314 1239.94804 -3.49811 -4.62311 0.82579
augment -194.91171 -190.92283 -194.11225 0.19583 0.52573 -1.19670
Kinetic 966.37702 988.67696 999.11421 4.04247 2.00182 22.58590
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8054621 -8.6682103 10.9060910 0.9088796 0.8261400 10.3293658
in kB -2.7525741 -8.5047989 10.7004915 0.8917456 0.8105658 10.1346386
external PRESSURE = -0.1856272 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1632.96
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.206E+01 -.249E+03 0.460E+02 0.173E+01 0.249E+03 -.464E+02 0.371E+00 -.450E+00 0.333E+00 -.260E-04 -.423E-05 0.524E-04
0.516E+01 0.294E+03 -.231E+02 -.434E+01 -.297E+03 0.259E+02 -.831E+00 0.268E+01 -.286E+01 -.344E-04 0.151E-03 -.420E-05
0.750E+01 -.282E+03 0.261E+01 -.592E+01 0.284E+03 0.168E+00 -.155E+01 -.204E+01 -.278E+01 -.327E-04 0.434E-04 0.277E-04
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0.185E+01 -.930E+02 -.477E+01 -.244E+01 0.924E+02 0.585E+01 0.620E+00 0.561E+00 -.104E+01 -.505E-04 0.566E-04 -.915E-05
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0.192E+01 0.210E+03 0.436E+01 -.245E+01 -.210E+03 -.316E+01 0.587E+00 0.327E+00 -.125E+01 -.238E-04 -.743E-04 -.225E-04
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0.343E+01 0.208E+03 0.251E+01 -.232E+01 -.209E+03 -.202E+01 -.104E+01 0.117E+01 -.560E+00 -.646E-04 -.632E-05 -.110E-04
0.111E+01 0.112E+03 -.118E+02 -.104E+01 -.111E+03 0.114E+02 -.969E-01 -.195E+01 0.370E+00 0.931E-05 0.109E-03 -.992E-05
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0.452E+01 0.295E+03 -.229E+02 -.415E+01 -.296E+03 0.256E+02 -.337E+00 0.113E+01 -.278E+01 0.216E-04 0.119E-03 -.133E-04
0.402E-01 -.272E+03 0.482E+01 -.366E+00 0.274E+03 -.272E+01 0.348E+00 -.248E+01 -.212E+01 0.305E-04 0.636E-05 0.244E-05
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0.145E+01 0.149E+03 0.153E+01 -.130E+01 -.148E+03 -.142E+01 -.141E+00 -.132E+01 -.134E+00 0.492E-04 -.248E-04 0.590E-04
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0.139E+01 -.185E+03 -.308E+02 -.474E+00 0.185E+03 0.303E+02 -.968E+00 -.989E-02 0.515E+00 -.364E-04 0.362E-04 0.129E-05
-.100E+02 0.293E+03 -.911E+01 0.905E+01 -.295E+03 0.976E+01 0.993E+00 0.203E+01 -.567E+00 0.544E-04 -.965E-04 0.237E-04
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0.237E+01 0.182E+03 -.217E+01 -.226E+01 -.179E+03 0.153E+01 -.271E+00 -.215E+01 0.573E+00 0.628E-04 -.852E-04 0.190E-04
0.226E+01 0.105E+03 0.107E+01 -.104E+01 -.104E+03 0.328E+00 -.125E+01 -.146E+01 -.140E+01 -.287E-06 0.432E-04 -.261E-04
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0.116E+02 -.956E+02 -.234E+01 -.984E+01 0.943E+02 0.250E+01 -.173E+01 0.122E+01 -.183E+00 -.860E-05 0.542E-04 0.146E-04
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0.354E+02 -.409E+02 0.181E+02 -.382E+02 0.398E+02 -.199E+02 0.364E+01 0.232E+01 0.227E+01 -.279E-04 -.363E-04 -.422E-04
0.633E+00 -.426E+02 -.494E+02 -.750E+00 0.419E+02 0.528E+02 0.754E-01 0.177E+01 -.448E+01 0.120E-05 -.534E-04 0.285E-04
-.391E+02 -.435E+02 0.149E+02 0.420E+02 0.428E+02 -.165E+02 -.394E+01 0.199E+01 0.192E+01 0.359E-04 -.350E-04 -.426E-04
0.248E+01 -.741E+02 -.234E-01 -.222E+01 0.716E+02 0.155E+00 0.179E+00 -.219E+01 0.120E+00 -.637E-06 0.116E-04 -.377E-04
-----------------------------------------------------------------------------------------------
-.180E+01 -.349E+01 0.194E+02 -.275E-13 -.369E-12 -.877E-13 0.180E+01 0.350E+01 -.194E+02 0.609E-04 0.869E-03 -.342E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.98636 10.44146 1.55316 0.039069 0.029056 -0.025387
6.39501 4.22942 5.12352 -0.002299 -0.011471 -0.016764
0.38596 11.02284 2.64464 0.022168 0.034280 0.005697
0.59028 4.95250 3.87144 -0.009607 -0.034589 -0.006266
6.68819 6.53477 0.87114 -0.029205 0.053048 0.130874
6.93802 8.70417 4.45393 0.023131 -0.005560 0.036180
0.95903 6.49059 2.11480 0.059778 -0.016631 0.045493
1.17618 8.67887 3.00775 -0.018102 0.013952 0.026476
6.79207 10.43556 6.09065 0.006707 0.074791 -0.010220
7.03984 5.86407 9.52194 0.060843 0.256737 -0.051560
0.81673 9.24326 7.21682 -0.023898 -0.076246 0.022173
1.51958 5.67637 8.76062 0.073742 0.064909 -0.072355
7.25767 6.57232 5.45870 -0.030269 -0.034280 0.021911
6.36705 8.71065 0.00646 0.017708 -0.023164 0.030870
1.56134 6.86554 6.74553 -0.000720 0.092494 -0.043600
0.50600 8.28032 9.34717 -0.025827 -0.250521 0.012545
2.12900 10.22693 1.28257 -0.019912 0.023606 -0.015050
2.51022 4.32360 5.13991 0.031643 -0.046975 -0.075961
3.96438 10.85134 2.68827 0.022689 0.020438 -0.019894
4.43763 4.85601 3.86158 -0.012438 -0.070595 -0.042402
2.81661 6.35150 0.66706 0.006254 0.016567 -0.021108
3.12009 8.79187 4.24160 0.023213 -0.027092 0.017888
4.69097 6.41096 2.07702 -0.024133 -0.037925 0.056102
5.12186 8.58548 2.96480 -0.001987 -0.001714 0.042663
2.98422 9.49756 6.45144 -0.051811 -0.009350 0.029046
3.23684 4.61924 9.88622 0.015953 -0.118245 0.074253
5.11855 9.12679 7.23974 0.059831 0.018738 0.026075
4.82758 6.08031 8.80887 -0.154575 0.045015 -0.060558
3.37248 6.63642 5.22636 -0.034905 -0.048950 -0.008538
2.52599 8.49663 10.54570 0.012512 0.011973 -0.020993
5.20309 6.79385 6.63271 -0.028445 0.057287 -0.065682
4.58531 8.38628 9.39439 -0.007304 -0.011026 -0.020637
2.86282 13.27706 6.15019 -0.184338 1.299781 -0.071437
1.99769 12.74542 5.61486 0.789060 1.142514 0.488509
2.84321 12.87338 7.22618 -0.041178 1.073609 -1.079122
3.81571 12.82328 5.68686 -1.000583 1.237677 0.409059
2.75262 14.74964 6.07108 0.437235 -4.742138 0.251720
-----------------------------------------------------------------------------------
total drift: -0.001868 0.007643 0.000391
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -181.5290243948 eV
energy without entropy= -181.5624138601 energy(sigma->0) = -181.54015422
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.2 %
volume of typ 2: 0.1 %
volume of typ 3: 0.0 %
total charge
# of ion s p d tot
------------------------------------------
1 0.762 0.856 0.059 1.677
2 0.841 0.731 0.044 1.616
3 0.842 0.728 0.047 1.617
4 0.762 0.851 0.061 1.673
5 0.737 0.936 0.071 1.744
6 0.750 0.860 0.075 1.684
7 0.734 0.917 0.066 1.717
8 0.733 0.914 0.073 1.719
9 0.824 0.772 0.047 1.643
10 0.754 0.877 0.060 1.691
11 0.751 0.860 0.067 1.678
12 0.768 0.829 0.066 1.664
13 0.737 0.895 0.072 1.705
14 0.747 0.895 0.073 1.714
15 0.750 0.850 0.071 1.671
16 0.744 0.859 0.063 1.665
17 0.767 0.840 0.060 1.667
18 0.834 0.745 0.046 1.624
19 0.830 0.741 0.050 1.621
20 0.768 0.829 0.059 1.656
21 0.739 0.889 0.069 1.698
22 0.736 0.908 0.082 1.726
23 0.738 0.902 0.064 1.704
24 0.742 0.886 0.073 1.701
25 0.778 0.835 0.056 1.670
26 0.818 0.784 0.048 1.650
27 0.744 0.900 0.064 1.708
28 0.742 0.894 0.067 1.703
29 0.742 0.909 0.080 1.731
30 0.739 0.897 0.065 1.701
31 0.750 0.880 0.076 1.706
32 0.738 0.908 0.068 1.715
33 0.656 1.350 0.015 2.021
34 0.154 0.002 0.000 0.155
35 0.154 0.002 0.000 0.156
36 0.153 0.002 0.000 0.154
37 0.114 0.000 0.000 0.115
--------------------------------------------------
tot 25.67 28.73 2.06 56.46
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 0.000 0.000
2 0.000 0.000 0.000 0.000
3 0.000 0.000 0.000 0.000
4 -0.000 0.000 0.000 0.000
5 -0.000 -0.000 0.000 -0.000
6 0.000 0.000 0.000 0.000
7 -0.000 0.000 -0.000 -0.000
8 0.000 0.000 0.000 0.000
9 0.000 0.000 0.000 0.000
10 -0.000 0.000 0.000 0.000
11 0.000 0.000 0.000 0.000
12 -0.000 0.000 0.000 0.000
13 0.000 0.000 0.000 0.000
14 0.000 0.000 0.000 0.000
15 0.000 0.000 0.000 0.000
16 0.000 0.000 0.000 0.000
17 0.000 0.000 0.000 0.000
18 0.000 0.000 0.000 0.000
19 0.000 0.000 0.000 0.000
20 0.000 0.000 0.000 0.000
21 0.000 0.000 0.000 0.000
22 0.000 0.000 0.000 0.000
23 -0.000 0.000 0.000 0.000
24 0.000 0.000 0.000 0.000
25 0.000 -0.000 0.000 -0.000
26 0.000 -0.000 0.000 0.000
27 0.000 0.000 0.000 0.000
28 0.000 0.000 0.000 0.000
29 0.000 0.000 0.000 0.000
30 0.000 0.000 0.000 0.000
31 0.000 0.000 0.000 0.000
32 0.000 -0.000 -0.000 -0.000
33 0.000 0.000 0.000 0.000
34 0.000 -0.000 0.000 0.000
35 0.000 0.000 0.000 0.000
36 0.000 0.000 0.000 0.000
37 0.000 0.000 0.000 0.000
--------------------------------------------------
tot 0.00 0.00 0.00 0.00
total amount of memory used by VASP MPI-rank0 924390. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3150. kBytes
fftplans : 57504. kBytes
grid : 164904. kBytes
one-center: 227. kBytes
wavefun : 668605. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 738.223
User time (sec): 735.727
System time (sec): 2.496
Elapsed time (sec): 738.336
Maximum memory used (kb): 1744940.
Average memory used (kb): N/A
Minor page faults: 147296
Major page faults: 0
Voluntary context switches: 8760