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 0.782 0.530 0.141- 14 2.36 19 2.36 3 2.40 24 2.49
2 0.834 0.215 0.473- 4 2.35 20 2.41 13 2.51
3 0.050 0.560 0.243- 17 2.35 1 2.40 8 2.50
4 0.077 0.252 0.358- 2 2.35 7 2.36 18 2.38 13 2.48
5 0.873 0.331 0.081- 7 2.30 10 2.31 23 2.33 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 0.888 0.530 0.563- 11 2.35 6 2.39 27 2.41
10 0.915 0.294 0.881- 12 2.28 5 2.31 28 2.33
11 0.109 0.469 0.665- 25 2.32 9 2.35 16 2.36 15 2.53
12 0.196 0.290 0.809- 10 2.28 26 2.31 15 2.33
13 0.945 0.334 0.504- 15 2.36 31 2.37 6 2.38 4 2.48 2 2.51
14 0.833 0.442 0.999- 32 2.32 1 2.36 5 2.36 16 2.38
15 0.201 0.348 0.622- 12 2.33 13 2.36 29 2.37 11 2.53
16 0.070 0.421 0.862- 30 2.35 11 2.36 14 2.38
17 0.279 0.520 0.118- 3 2.35 30 2.37 19 2.40 8 2.51
18 0.327 0.220 0.475- 20 2.37 4 2.38 29 2.47
19 0.519 0.552 0.247- 1 2.36 17 2.40 24 2.56
20 0.579 0.248 0.358- 18 2.37 23 2.38 2 2.41 29 2.48
21 0.368 0.323 0.062- 23 2.34 7 2.36 30 2.37 26 2.40
22 0.407 0.447 0.391- 8 2.31 25 2.33 24 2.38 29 2.38
23 0.612 0.326 0.192- 5 2.33 21 2.34 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 0.391 0.486 0.594- 27 2.30 11 2.32 22 2.33
26 0.419 0.235 0.912- 12 2.31 21 2.40 28 2.41
27 0.667 0.465 0.668- 25 2.30 32 2.34 9 2.41 31 2.42
28 0.630 0.309 0.813- 31 2.31 10 2.33 32 2.39 26 2.41
29 0.440 0.338 0.483- 31 2.31 15 2.37 22 2.38 18 2.47 20 2.48
30 0.331 0.432 0.974- 16 2.35 32 2.36 21 2.37 17 2.37
31 0.678 0.346 0.613- 29 2.31 28 2.31 13 2.37 27 2.42
32 0.599 0.426 0.867- 14 2.32 27 2.34 30 2.36 28 2.39
33 0.376 0.663 0.568- 34 1.12 35 1.13 36 1.13
34 0.258 0.645 0.516- 33 1.12
35 0.372 0.652 0.670- 33 1.13
36 0.504 0.649 0.523- 33 1.13
37 0.353 0.773 0.558-
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)
0.782183620 0.530073760 0.141123140
0.834321900 0.215090120 0.473025860
0.049688940 0.560363380 0.242766200
0.077180580 0.251937900 0.357903320
0.872762630 0.331186190 0.080628600
0.905326150 0.442712890 0.410948470
0.124950950 0.329996790 0.195437100
0.153330870 0.441370660 0.277596530
0.887906970 0.530258010 0.562912090
0.915289640 0.293987820 0.880544070
0.108741540 0.469336730 0.665426280
0.195505870 0.290134530 0.808805910
0.945000610 0.334254720 0.503677030
0.832536320 0.441543620 0.999124400
0.201468400 0.348404020 0.621553620
0.069618570 0.420595290 0.862178110
0.278507590 0.520215360 0.118456100
0.327466690 0.220146460 0.475218640
0.519489600 0.552254340 0.246696780
0.578747430 0.247579310 0.357523930
0.367899190 0.322884340 0.062405810
0.407209220 0.447379930 0.391444440
0.612388650 0.326100830 0.192152120
0.668323580 0.436763190 0.273601300
0.391095770 0.486488830 0.593767050
0.419101050 0.235489620 0.911855150
0.667073440 0.464759090 0.668091340
0.629603810 0.308851690 0.813024440
0.439813850 0.337994950 0.483429590
0.331402420 0.432008290 0.973964910
0.678366670 0.345748940 0.613150350
0.598905580 0.426245790 0.866532650
0.376091930 0.663397140 0.568356500
0.257745780 0.645494860 0.516260060
0.372157530 0.652110080 0.670237870
0.503531520 0.649384420 0.523076770
0.353108510 0.772661320 0.557889270
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)
0.78218362 0.53007376 0.14112314
0.83432190 0.21509012 0.47302586
0.04968894 0.56036338 0.24276620
0.07718058 0.25193790 0.35790332
0.87276263 0.33118619 0.08062860
0.90532615 0.44271289 0.41094847
0.12495095 0.32999679 0.19543710
0.15333087 0.44137066 0.27759653
0.88790697 0.53025801 0.56291209
0.91528964 0.29398782 0.88054407
0.10874154 0.46933673 0.66542628
0.19550587 0.29013453 0.80880591
0.94500061 0.33425472 0.50367703
0.83253632 0.44154362 0.99912440
0.20146840 0.34840402 0.62155362
0.06961857 0.42059529 0.86217811
0.27850759 0.52021536 0.11845610
0.32746669 0.22014646 0.47521864
0.51948960 0.55225434 0.24669678
0.57874743 0.24757931 0.35752393
0.36789919 0.32288434 0.06240581
0.40720922 0.44737993 0.39144444
0.61238865 0.32610083 0.19215212
0.66832358 0.43676319 0.27360130
0.39109577 0.48648883 0.59376705
0.41910105 0.23548962 0.91185515
0.66707344 0.46475909 0.66809134
0.62960381 0.30885169 0.81302444
0.43981385 0.33799495 0.48342959
0.33140242 0.43200829 0.97396491
0.67836667 0.34574894 0.61315035
0.59890558 0.42624579 0.86653265
0.37609193 0.66339714 0.56835650
0.25774578 0.64549486 0.51626006
0.37215753 0.65211008 0.67023787
0.50353152 0.64938442 0.52307677
0.35310851 0.77266132 0.55788927
position of ions in cartesian coordinates (Angst):
5.99395130 10.42289335 1.52938816
6.39349215 4.22933854 5.12630423
0.38077132 11.01848118 2.63092043
0.59144250 4.95388012 3.87869133
6.68806731 6.51214717 0.87379310
6.93760482 8.70510783 4.45355542
0.95751162 6.48875988 2.11800267
1.17498979 8.67871542 3.00838577
6.80411990 10.42651628 6.10042468
7.01395604 5.78071190 9.54268503
0.83329730 9.22861506 7.21139761
1.49818103 5.70494428 8.76523994
7.24163417 6.57248398 5.45847893
6.37980907 8.68211635 10.82777090
1.54387250 6.85070309 6.73593818
0.53349406 8.27020725 9.34364834
2.13423151 10.22904665 1.28373955
2.50940999 4.32876186 5.15006796
3.98090075 10.85903231 2.67351715
4.43499943 4.86817673 3.87457979
2.81924828 6.34890707 0.67630799
3.12048497 8.79687630 4.24218517
4.69279546 6.41215323 2.08240248
5.12143043 8.58811828 2.96508842
2.99700600 9.56587851 6.43480790
3.21161326 4.63045595 9.88201134
5.11185048 9.13860446 7.24027956
4.82471696 6.07298167 8.81095724
3.37033751 6.64602850 5.23905216
2.53956988 8.49462221 10.55511096
5.19839163 6.79849598 6.64486976
4.58947335 8.38131359 9.39083963
2.88203007 13.04444430 6.15942716
1.97513169 12.69242998 5.59484450
2.85188037 12.82250571 7.26354206
3.85861239 12.76891079 5.66871896
2.70590582 15.19291680 6.04599107
--------------------------------------------------------------------------------------------------------
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 924387. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3147. 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 1134
Maximum index for augmentation-charges 4139 (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 : 2800
total energy-change (2. order) : 0.6098042E+03 (-0.3908719E+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 = 8419.12310447
-Hartree energ DENC = -11477.32785806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.13702606
PAW double counting = 2937.01645563 -2374.63634374
entropy T*S EENTRO = 0.01602271
eigenvalues EBANDS = -134.34662535
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 609.80419488 eV
energy without entropy = 609.78817217 energy(sigma->0) = 609.79885398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3672
total energy-change (2. order) :-0.7241140E+03 (-0.7032903E+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 = 8419.12310447
-Hartree energ DENC = -11477.32785806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.13702606
PAW double counting = 2937.01645563 -2374.63634374
entropy T*S EENTRO = 0.02490182
eigenvalues EBANDS = -858.46949481
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -114.30979547 eV
energy without entropy = -114.33469729 energy(sigma->0) = -114.31809608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3186
total energy-change (2. order) :-0.6750346E+02 (-0.6629358E+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 = 8419.12310447
-Hartree energ DENC = -11477.32785806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.13702606
PAW double counting = 2937.01645563 -2374.63634374
entropy T*S EENTRO = 0.02599666
eigenvalues EBANDS = -925.97405007
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -181.81325588 eV
energy without entropy = -181.83925255 energy(sigma->0) = -181.82192144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 4328
total energy-change (2. order) :-0.3714654E+01 (-0.3680482E+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 = 8419.12310447
-Hartree energ DENC = -11477.32785806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.13702606
PAW double counting = 2937.01645563 -2374.63634374
entropy T*S EENTRO = 0.02770862
eigenvalues EBANDS = -929.69041627
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -185.52791013 eV
energy without entropy = -185.55561874 energy(sigma->0) = -185.53714633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 4000
total energy-change (2. order) :-0.7917079E-01 (-0.7908252E-01)
number of electron 136.0000015 magnetization 0.0913856
augmentation part -7.5880259 magnetization 0.0885695
Broyden mixing:
rms(total) = 0.19994E+01 rms(broyden)= 0.19993E+01
rms(prec ) = 0.21468E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 8419.12310447
-Hartree energ DENC = -11477.32785806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.13702606
PAW double counting = 2937.01645563 -2374.63634374
entropy T*S EENTRO = 0.02777611
eigenvalues EBANDS = -929.76965455
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -185.60708092 eV
energy without entropy = -185.63485702 energy(sigma->0) = -185.61633962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3392
total energy-change (2. order) : 0.4903791E+01 (-0.1224202E+01)
number of electron 136.0000008 magnetization 0.0751904
augmentation part -7.5432294 magnetization 0.0731202
Broyden mixing:
rms(total) = 0.12150E+01 rms(broyden)= 0.12147E+01
rms(prec ) = 0.12772E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3353
1.3353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 8419.12310447
-Hartree energ DENC = -11559.64408739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.21927980
PAW double counting = 5915.04124205 -5354.19162489
entropy T*S EENTRO = 0.03416730
eigenvalues EBANDS = -844.94327738
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.70329035 eV
energy without entropy = -180.73745765 energy(sigma->0) = -180.71467945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3104
total energy-change (2. order) : 0.1171992E+01 (-0.2861357E+00)
number of electron 136.0000011 magnetization 0.0542937
augmentation part -7.4786560 magnetization 0.0535324
Broyden mixing:
rms(total) = 0.60086E+00 rms(broyden)= 0.60079E+00
rms(prec ) = 0.63816E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5360
0.7107 2.3614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 8419.12310447
-Hartree energ DENC = -11586.72332173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.48201427
PAW double counting = 8855.91323390 -8295.88702842
entropy T*S EENTRO = 0.04003142
eigenvalues EBANDS = -818.61176902
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -179.53129837 eV
energy without entropy = -179.57132980 energy(sigma->0) = -179.54464218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3320
total energy-change (2. order) : 0.4126912E+00 (-0.1119558E+00)
number of electron 136.0000010 magnetization 0.0443703
augmentation part -7.4558540 magnetization 0.0437043
Broyden mixing:
rms(total) = 0.10420E+00 rms(broyden)= 0.10413E+00
rms(prec ) = 0.11954E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4061
2.3597 1.1339 0.7248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 8419.12310447
-Hartree energ DENC = -11627.00662933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.48693998
PAW double counting = 12228.51785063 -11669.20312631
entropy T*S EENTRO = 0.04526199
eigenvalues EBANDS = -780.20459396
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -179.11860720 eV
energy without entropy = -179.16386919 energy(sigma->0) = -179.13369453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3304
total energy-change (2. order) :-0.1140987E-01 (-0.1744974E-01)
number of electron 136.0000009 magnetization 0.0359641
augmentation part -7.4683961 magnetization 0.0356769
Broyden mixing:
rms(total) = 0.68428E-01 rms(broyden)= 0.68410E-01
rms(prec ) = 0.79438E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3357
2.3141 1.5166 0.7561 0.7561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 8419.12310447
-Hartree energ DENC = -11632.42820354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.19218768
PAW double counting = 12436.30908211 -11876.92018470
entropy T*S EENTRO = 0.04363230
eigenvalues EBANDS = -775.16172532
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -179.13001707 eV
energy without entropy = -179.17364937 energy(sigma->0) = -179.14456117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3616
total energy-change (2. order) :-0.2262814E-02 (-0.2246766E-02)
number of electron 136.0000009 magnetization 0.0266790
augmentation part -7.4700911 magnetization 0.0263952
Broyden mixing:
rms(total) = 0.40095E-01 rms(broyden)= 0.40094E-01
rms(prec ) = 0.49624E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3968
2.0856 2.0856 1.2366 0.7424 0.8336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 8419.12310447
-Hartree energ DENC = -11636.52532453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.07168722
PAW double counting = 12414.60465587 -11855.15019392
entropy T*S EENTRO = 0.04334109
eigenvalues EBANDS = -771.25264092
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -179.13227988 eV
energy without entropy = -179.17562097 energy(sigma->0) = -179.14672691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3272
total energy-change (2. order) :-0.3947795E-02 (-0.6196041E-03)
number of electron 136.0000009 magnetization 0.0192986
augmentation part -7.4685623 magnetization 0.0190900
Broyden mixing:
rms(total) = 0.17507E-01 rms(broyden)= 0.17506E-01
rms(prec ) = 0.26211E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3938
2.2880 2.2880 1.3967 0.9495 0.7204 0.7204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 8419.12310447
-Hartree energ DENC = -11641.69086433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.96465587
PAW double counting = 12317.97575220 -11758.48000817
entropy T*S EENTRO = 0.04380810
eigenvalues EBANDS = -766.23982936
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -179.13622768 eV
energy without entropy = -179.18003578 energy(sigma->0) = -179.15083038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3336
total energy-change (2. order) :-0.2300095E-02 (-0.2543803E-03)
number of electron 136.0000009 magnetization 0.0140068
augmentation part -7.4674257 magnetization 0.0137961
Broyden mixing:
rms(total) = 0.10754E-01 rms(broyden)= 0.10753E-01
rms(prec ) = 0.16930E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4210
2.5651 2.5651 1.2930 1.2930 0.8636 0.7462 0.6208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 8419.12310447
-Hartree energ DENC = -11645.63204683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.85534972
PAW double counting = 12303.42078595 -11743.90949604
entropy T*S EENTRO = 0.04393401
eigenvalues EBANDS = -762.42592489
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -179.13852777 eV
energy without entropy = -179.18246178 energy(sigma->0) = -179.15317244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3352
total energy-change (2. order) :-0.1791487E-02 (-0.1086244E-03)
number of electron 136.0000009 magnetization 0.0079159
augmentation part -7.4666756 magnetization 0.0077585
Broyden mixing:
rms(total) = 0.68751E-02 rms(broyden)= 0.68749E-02
rms(prec ) = 0.11430E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4569
2.6948 2.6948 1.5575 1.5575 0.8960 0.8960 0.7400 0.6188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 8419.12310447
-Hartree energ DENC = -11648.19488516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.79234973
PAW double counting = 12296.38251110 -11736.86419993
entropy T*S EENTRO = 0.04392268
eigenvalues EBANDS = -759.93488798
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -179.14031926 eV
energy without entropy = -179.18424194 energy(sigma->0) = -179.15496015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3152
total energy-change (2. order) :-0.2583820E-02 (-0.1127845E-03)
number of electron 136.0000009 magnetization 0.0042330
augmentation part -7.4659830 magnetization 0.0040935
Broyden mixing:
rms(total) = 0.35020E-02 rms(broyden)= 0.35016E-02
rms(prec ) = 0.62850E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5014
3.3937 2.5409 1.7839 1.7839 0.9314 0.9314 0.7651 0.7651 0.6171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 8419.12310447
-Hartree energ DENC = -11650.71602285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.75452816
PAW double counting = 12281.83961846 -11722.31839500
entropy T*S EENTRO = 0.04397254
eigenvalues EBANDS = -757.45711783
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -179.14290308 eV
energy without entropy = -179.18687562 energy(sigma->0) = -179.15756059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3248
total energy-change (2. order) :-0.1322793E-02 (-0.3730242E-04)
number of electron 136.0000009 magnetization 0.0022230
augmentation part -7.4656612 magnetization 0.0021086
Broyden mixing:
rms(total) = 0.24603E-02 rms(broyden)= 0.24602E-02
rms(prec ) = 0.40555E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5268
3.8206 2.3083 2.3083 1.6097 1.1711 1.1711 0.7813 0.7813 0.7012 0.6153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 8419.12310447
-Hartree energ DENC = -11652.11707182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.73576797
PAW double counting = 12277.73292848 -11718.20918219
entropy T*S EENTRO = 0.04410009
eigenvalues EBANDS = -756.07880221
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -179.14422587 eV
energy without entropy = -179.18832596 energy(sigma->0) = -179.15892590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2896
total energy-change (2. order) :-0.1013019E-02 (-0.1326691E-04)
number of electron 136.0000009 magnetization 0.0006853
augmentation part -7.4655960 magnetization 0.0005851
Broyden mixing:
rms(total) = 0.16449E-02 rms(broyden)= 0.16448E-02
rms(prec ) = 0.27588E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6234
4.6635 2.5074 2.5074 1.5953 1.5953 0.9876 0.9876 0.9878 0.7431 0.6157
0.6664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 8419.12310447
-Hartree energ DENC = -11652.71785361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.73344325
PAW double counting = 12279.23712840 -11719.71302042
entropy T*S EENTRO = 0.04418165
eigenvalues EBANDS = -755.48180141
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -179.14523889 eV
energy without entropy = -179.18942054 energy(sigma->0) = -179.15996611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.8198067E-03 (-0.8884490E-05)
number of electron 136.0000009 magnetization -0.0001457
augmentation part -7.4656198 magnetization -0.0002343
Broyden mixing:
rms(total) = 0.10778E-02 rms(broyden)= 0.10777E-02
rms(prec ) = 0.18069E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6543
5.2341 2.5261 2.5261 1.9715 1.7030 1.1219 1.1219 0.8225 0.8225 0.7347
0.6160 0.6515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 8419.12310447
-Hartree energ DENC = -11653.11104210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.73445323
PAW double counting = 12279.87019149 -11720.34560608
entropy T*S EENTRO = 0.04419893
eigenvalues EBANDS = -755.08891747
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -179.14605870 eV
energy without entropy = -179.19025763 energy(sigma->0) = -179.16079168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2568
total energy-change (2. order) :-0.5577550E-03 (-0.4989212E-05)
number of electron 136.0000009 magnetization -0.0006275
augmentation part -7.4656575 magnetization -0.0007114
Broyden mixing:
rms(total) = 0.69180E-03 rms(broyden)= 0.69169E-03
rms(prec ) = 0.11685E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7183
5.6884 3.0114 2.5345 2.2746 1.6118 1.3263 1.3263 0.9036 0.9036 0.7509
0.7509 0.6161 0.6394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 8419.12310447
-Hartree energ DENC = -11653.29923638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.73578914
PAW double counting = 12280.70467915 -11721.17978691
entropy T*S EENTRO = 0.04418916
eigenvalues EBANDS = -754.90024209
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -179.14661645 eV
energy without entropy = -179.19080561 energy(sigma->0) = -179.16134617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2480
total energy-change (2. order) :-0.4071433E-03 (-0.3734485E-05)
number of electron 136.0000009 magnetization -0.0007207
augmentation part -7.4656779 magnetization -0.0008015
Broyden mixing:
rms(total) = 0.43440E-03 rms(broyden)= 0.43405E-03
rms(prec ) = 0.68165E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7253
6.1041 3.3749 2.3157 2.1020 2.1020 1.3713 1.3713 0.9588 0.8421 0.8421
0.7884 0.7289 0.6181 0.6346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 8419.12310447
-Hartree energ DENC = -11653.41596245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.73724391
PAW double counting = 12281.93624627 -11722.41205941
entropy T*S EENTRO = 0.04417699
eigenvalues EBANDS = -754.78175084
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -179.14702360 eV
energy without entropy = -179.19120058 energy(sigma->0) = -179.16174926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2376
total energy-change (2. order) :-0.1923101E-03 (-0.1096887E-05)
number of electron 136.0000009 magnetization -0.0007002
augmentation part -7.4656916 magnetization -0.0007799
Broyden mixing:
rms(total) = 0.30242E-03 rms(broyden)= 0.30199E-03
rms(prec ) = 0.45251E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8168
6.5231 3.9146 2.5953 2.5953 1.8427 1.8427 1.2891 1.2891 0.8890 0.8890
0.8909 0.7482 0.6962 0.6177 0.6295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 8419.12310447
-Hartree energ DENC = -11653.46000705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.73733197
PAW double counting = 12281.59511952 -11722.07110864
entropy T*S EENTRO = 0.04417032
eigenvalues EBANDS = -754.73762785
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -179.14721591 eV
energy without entropy = -179.19138623 energy(sigma->0) = -179.16193935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2352
total energy-change (2. order) :-0.1668051E-03 (-0.1251839E-05)
number of electron 136.0000009 magnetization -0.0006249
augmentation part -7.4657044 magnetization -0.0007031
Broyden mixing:
rms(total) = 0.20978E-03 rms(broyden)= 0.20879E-03
rms(prec ) = 0.25919E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8938
6.9901 4.9779 2.8737 2.3892 2.0437 2.0437 1.3506 1.3506 0.9315 0.9315
0.9365 0.8084 0.7474 0.6796 0.6188 0.6272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 8419.12310447
-Hartree energ DENC = -11653.48556959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.73713194
PAW double counting = 12281.15908484 -11721.63496004
entropy T*S EENTRO = 0.04417106
eigenvalues EBANDS = -754.71254680
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -179.14738271 eV
energy without entropy = -179.19155377 energy(sigma->0) = -179.16210640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.5058975E-04 (-0.3254035E-06)
number of electron 136.0000009 magnetization -0.0005605
augmentation part -7.4657054 magnetization -0.0006372
Broyden mixing:
rms(total) = 0.13493E-03 rms(broyden)= 0.13390E-03
rms(prec ) = 0.16113E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8593
7.1789 5.2784 2.9064 2.3723 2.1529 2.1529 1.3396 1.3396 1.0695 0.9202
0.9202 0.7610 0.7610 0.6888 0.6216 0.6285 0.5171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 8419.12310447
-Hartree energ DENC = -11653.48405886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.73733461
PAW double counting = 12281.29033633 -11721.76624071
entropy T*S EENTRO = 0.04417595
eigenvalues EBANDS = -754.71388116
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -179.14743330 eV
energy without entropy = -179.19160926 energy(sigma->0) = -179.16215862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.2447436E-04 (-0.2357724E-06)
number of electron 136.0000009 magnetization -0.0005092
augmentation part -7.4657025 magnetization -0.0005849
Broyden mixing:
rms(total) = 0.10629E-03 rms(broyden)= 0.10536E-03
rms(prec ) = 0.11852E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9361
7.7155 5.7301 3.2227 2.4453 2.0665 2.0665 1.4694 1.4694 1.2348 1.2348
0.9775 0.9091 0.9091 0.7542 0.7386 0.6635 0.6181 0.6255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 8419.12310447
-Hartree energ DENC = -11653.48700697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.73733896
PAW double counting = 12281.06439268 -11721.54027354
entropy T*S EENTRO = 0.04417701
eigenvalues EBANDS = -754.71097776
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -179.14745778 eV
energy without entropy = -179.19163479 energy(sigma->0) = -179.16218345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.9931120E-05 (-0.1359807E-06)
number of electron 136.0000009 magnetization -0.0005092
augmentation part -7.4657025 magnetization -0.0005849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.95083145
Ewald energy TEWEN = 8419.12310447
-Hartree energ DENC = -11653.48939429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.73726134
PAW double counting = 12280.90902166 -11721.38487304
entropy T*S EENTRO = 0.04417413
eigenvalues EBANDS = -754.70870458
atomic energy EATOM = 3495.14563384
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -179.14746771 eV
energy without entropy = -179.19164184 energy(sigma->0) = -179.16219242
--------------------------------------------------------------------------------------------------------
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 -89.7217 2 -89.6373 3 -89.7234 4 -89.8342 5 -89.6122
6 -89.9473 7 -89.7391 8 -89.8541 9 -89.4428 10 -90.0781
11 -90.0758 12 -90.2750 13 -89.9312 14 -89.6942 15 -90.2109
16 -90.0854 17 -89.8418 18 -89.6414 19 -89.8575 20 -89.9259
21 -89.7166 22 -89.9130 23 -89.8031 24 -89.9844 25 -90.2263
26 -89.4307 27 -89.6635 28 -89.7141 29 -89.8215 30 -89.7679
31 -89.8603 32 -89.6429 33 -55.4501 34 -37.8658 35 -37.9523
36 -37.8983 37 -36.6109
E-fermi : -0.6230 XC(G=0): -4.6807 alpha+bet : -4.8291
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -12.8172 1.00000
2 -12.4871 1.00000
3 -11.8306 1.00000
4 -11.7878 1.00000
5 -11.2780 1.00000
6 -10.7973 1.00000
7 -10.6026 1.00000
8 -10.3690 1.00000
9 -10.3028 1.00000
10 -10.1403 1.00000
11 -9.9139 1.00000
12 -9.4941 1.00000
13 -9.1679 1.00000
14 -9.1165 1.00000
15 -8.8345 1.00000
16 -8.6978 1.00000
17 -8.4641 1.00000
18 -8.3440 1.00000
19 -8.0128 1.00000
20 -7.8437 1.00000
21 -7.5541 1.00000
22 -7.4819 1.00000
23 -7.1392 1.00000
24 -6.6759 1.00000
25 -6.5878 1.00000
26 -6.4562 1.00000
27 -6.2897 1.00000
28 -6.1654 1.00000
29 -6.0208 1.00000
30 -5.8054 1.00000
31 -5.7845 1.00000
32 -5.3105 1.00000
33 -4.9166 1.00000
34 -4.6578 1.00000
35 -4.5565 1.00000
36 -4.3165 1.00000
37 -4.1293 1.00000
38 -4.0216 1.00000
39 -3.9141 1.00000
40 -3.7750 1.00000
41 -3.5221 1.00000
42 -3.4887 1.00000
43 -3.3874 1.00000
44 -3.2459 1.00000
45 -3.2027 1.00000
46 -3.1027 1.00000
47 -2.9128 1.00000
48 -2.9037 1.00000
49 -2.8107 1.00000
50 -2.7171 1.00000
51 -2.6064 1.00000
52 -2.5475 1.00000
53 -2.5196 1.00000
54 -2.4786 1.00000
55 -2.2883 1.00000
56 -2.1783 1.00000
57 -2.0566 1.00000
58 -1.9442 1.00000
59 -1.8149 1.00000
60 -1.7601 1.00000
61 -1.4953 1.00000
62 -1.4628 1.00000
63 -1.3970 1.00000
64 -1.3619 1.00000
65 -1.1790 1.00030
66 -1.0766 1.00307
67 -0.9477 1.02199
68 -0.8914 1.03366
69 -0.2717 -0.01615
70 0.0085 -0.00004
71 0.1554 -0.00000
72 0.2624 -0.00000
73 0.3493 -0.00000
74 0.5506 -0.00000
75 0.7579 -0.00000
76 0.8603 -0.00000
77 1.0055 -0.00000
78 1.0726 -0.00000
79 1.1443 -0.00000
80 1.2413 -0.00000
81 1.3071 -0.00000
82 1.4446 -0.00000
83 1.5172 -0.00000
84 1.6514 -0.00000
85 1.6868 -0.00000
86 1.8257 -0.00000
87 1.8933 -0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -12.5759 1.00000
2 -12.4814 1.00000
3 -11.8738 1.00000
4 -11.5501 1.00000
5 -11.5275 1.00000
6 -11.0428 1.00000
7 -10.9247 1.00000
8 -10.8185 1.00000
9 -10.3685 1.00000
10 -10.0662 1.00000
11 -9.9056 1.00000
12 -9.4514 1.00000
13 -9.2123 1.00000
14 -9.0644 1.00000
15 -8.8773 1.00000
16 -8.5509 1.00000
17 -8.2044 1.00000
18 -8.1203 1.00000
19 -7.9478 1.00000
20 -7.6316 1.00000
21 -7.2100 1.00000
22 -7.0507 1.00000
23 -6.8138 1.00000
24 -6.5767 1.00000
25 -6.4756 1.00000
26 -6.4464 1.00000
27 -6.1620 1.00000
28 -5.8218 1.00000
29 -5.7952 1.00000
30 -5.6307 1.00000
31 -5.4011 1.00000
32 -5.2603 1.00000
33 -5.1830 1.00000
34 -4.7890 1.00000
35 -4.7007 1.00000
36 -4.6309 1.00000
37 -4.5377 1.00000
38 -4.3876 1.00000
39 -4.3022 1.00000
40 -4.0563 1.00000
41 -3.9661 1.00000
42 -3.9254 1.00000
43 -3.8016 1.00000
44 -3.6272 1.00000
45 -3.4810 1.00000
46 -3.3041 1.00000
47 -3.1664 1.00000
48 -3.0520 1.00000
49 -2.9876 1.00000
50 -2.8943 1.00000
51 -2.6949 1.00000
52 -2.5926 1.00000
53 -2.5015 1.00000
54 -2.4444 1.00000
55 -2.3442 1.00000
56 -2.2445 1.00000
57 -2.0504 1.00000
58 -1.9764 1.00000
59 -1.9246 1.00000
60 -1.8417 1.00000
61 -1.7307 1.00000
62 -1.5606 1.00000
63 -1.3881 1.00000
64 -1.3176 1.00001
65 -1.2393 1.00006
66 -1.1299 1.00099
67 -0.9613 1.01891
68 -0.7905 0.99906
69 -0.2488 -0.01185
70 0.0940 -0.00000
71 0.1929 -0.00000
72 0.3674 -0.00000
73 0.5693 -0.00000
74 0.8418 -0.00000
75 0.9318 -0.00000
76 1.1166 -0.00000
77 1.2521 -0.00000
78 1.3877 -0.00000
79 1.4694 -0.00000
80 1.5473 -0.00000
81 1.6323 -0.00000
82 1.7561 -0.00000
83 1.7795 -0.00000
84 1.8862 -0.00000
85 2.0407 -0.00000
86 2.0946 -0.00000
87 2.1543 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -12.8172 1.00000
2 -12.4870 1.00000
3 -11.8306 1.00000
4 -11.7878 1.00000
5 -11.2780 1.00000
6 -10.7973 1.00000
7 -10.6026 1.00000
8 -10.3690 1.00000
9 -10.3028 1.00000
10 -10.1403 1.00000
11 -9.9139 1.00000
12 -9.4941 1.00000
13 -9.1679 1.00000
14 -9.1165 1.00000
15 -8.8345 1.00000
16 -8.6978 1.00000
17 -8.4641 1.00000
18 -8.3440 1.00000
19 -8.0128 1.00000
20 -7.8437 1.00000
21 -7.5541 1.00000
22 -7.4819 1.00000
23 -7.1392 1.00000
24 -6.6759 1.00000
25 -6.5878 1.00000
26 -6.4562 1.00000
27 -6.2897 1.00000
28 -6.1654 1.00000
29 -6.0207 1.00000
30 -5.8054 1.00000
31 -5.7845 1.00000
32 -5.3105 1.00000
33 -4.9166 1.00000
34 -4.6578 1.00000
35 -4.5565 1.00000
36 -4.3165 1.00000
37 -4.1293 1.00000
38 -4.0216 1.00000
39 -3.9141 1.00000
40 -3.7750 1.00000
41 -3.5221 1.00000
42 -3.4887 1.00000
43 -3.3874 1.00000
44 -3.2459 1.00000
45 -3.2027 1.00000
46 -3.1027 1.00000
47 -2.9127 1.00000
48 -2.9037 1.00000
49 -2.8107 1.00000
50 -2.7171 1.00000
51 -2.6064 1.00000
52 -2.5475 1.00000
53 -2.5195 1.00000
54 -2.4786 1.00000
55 -2.2883 1.00000
56 -2.1783 1.00000
57 -2.0566 1.00000
58 -1.9441 1.00000
59 -1.8148 1.00000
60 -1.7601 1.00000
61 -1.4953 1.00000
62 -1.4628 1.00000
63 -1.3970 1.00000
64 -1.3619 1.00000
65 -1.1790 1.00030
66 -1.0765 1.00307
67 -0.9476 1.02200
68 -0.8914 1.03366
69 -0.2715 -0.01611
70 0.0088 -0.00004
71 0.1553 -0.00000
72 0.2624 -0.00000
73 0.3490 -0.00000
74 0.5505 -0.00000
75 0.7578 -0.00000
76 0.8597 -0.00000
77 1.0051 -0.00000
78 1.0715 -0.00000
79 1.1446 -0.00000
80 1.2414 -0.00000
81 1.3075 -0.00000
82 1.4446 -0.00000
83 1.5186 -0.00000
84 1.6514 -0.00000
85 1.6868 -0.00000
86 1.8258 -0.00000
87 1.8925 -0.00000
k-point 4 : 0.3333 0.5000 0.0000
band No. band energies occupation
1 -12.5759 1.00000
2 -12.4814 1.00000
3 -11.8738 1.00000
4 -11.5501 1.00000
5 -11.5275 1.00000
6 -11.0428 1.00000
7 -10.9247 1.00000
8 -10.8185 1.00000
9 -10.3685 1.00000
10 -10.0662 1.00000
11 -9.9056 1.00000
12 -9.4514 1.00000
13 -9.2123 1.00000
14 -9.0644 1.00000
15 -8.8773 1.00000
16 -8.5509 1.00000
17 -8.2044 1.00000
18 -8.1203 1.00000
19 -7.9478 1.00000
20 -7.6316 1.00000
21 -7.2100 1.00000
22 -7.0507 1.00000
23 -6.8138 1.00000
24 -6.5767 1.00000
25 -6.4756 1.00000
26 -6.4464 1.00000
27 -6.1620 1.00000
28 -5.8219 1.00000
29 -5.7952 1.00000
30 -5.6307 1.00000
31 -5.4011 1.00000
32 -5.2603 1.00000
33 -5.1830 1.00000
34 -4.7890 1.00000
35 -4.7007 1.00000
36 -4.6309 1.00000
37 -4.5377 1.00000
38 -4.3876 1.00000
39 -4.3022 1.00000
40 -4.0563 1.00000
41 -3.9661 1.00000
42 -3.9254 1.00000
43 -3.8016 1.00000
44 -3.6272 1.00000
45 -3.4810 1.00000
46 -3.3041 1.00000
47 -3.1664 1.00000
48 -3.0520 1.00000
49 -2.9876 1.00000
50 -2.8943 1.00000
51 -2.6950 1.00000
52 -2.5926 1.00000
53 -2.5015 1.00000
54 -2.4445 1.00000
55 -2.3442 1.00000
56 -2.2445 1.00000
57 -2.0504 1.00000
58 -1.9764 1.00000
59 -1.9246 1.00000
60 -1.8417 1.00000
61 -1.7307 1.00000
62 -1.5606 1.00000
63 -1.3882 1.00000
64 -1.3176 1.00001
65 -1.2393 1.00006
66 -1.1299 1.00099
67 -0.9613 1.01891
68 -0.7905 0.99902
69 -0.2486 -0.01182
70 0.0941 -0.00000
71 0.1928 -0.00000
72 0.3674 -0.00000
73 0.5693 -0.00000
74 0.8414 -0.00000
75 0.9308 -0.00000
76 1.1161 -0.00000
77 1.2523 -0.00000
78 1.3879 -0.00000
79 1.4695 -0.00000
80 1.5472 -0.00000
81 1.6325 -0.00000
82 1.7560 -0.00000
83 1.7797 -0.00000
84 1.8862 -0.00000
85 2.0408 -0.00000
86 2.0934 -0.00000
87 2.1363 -0.00000
k-point 5 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -12.6364 1.00000
2 -12.4828 1.00000
3 -12.4438 1.00000
4 -11.4744 1.00000
5 -10.8996 1.00000
6 -10.6923 1.00000
7 -10.6083 1.00000
8 -10.4761 1.00000
9 -10.2832 1.00000
10 -10.1769 1.00000
11 -9.9968 1.00000
12 -9.5690 1.00000
13 -9.4814 1.00000
14 -9.1190 1.00000
15 -9.0071 1.00000
16 -8.6764 1.00000
17 -8.4989 1.00000
18 -8.3048 1.00000
19 -7.7322 1.00000
20 -7.6341 1.00000
21 -7.3981 1.00000
22 -7.1710 1.00000
23 -7.1533 1.00000
24 -7.0616 1.00000
25 -6.7632 1.00000
26 -6.5208 1.00000
27 -6.3325 1.00000
28 -6.0661 1.00000
29 -6.0046 1.00000
30 -5.8228 1.00000
31 -5.7836 1.00000
32 -5.4474 1.00000
33 -4.9211 1.00000
34 -4.6787 1.00000
35 -4.4534 1.00000
36 -4.2261 1.00000
37 -4.1289 1.00000
38 -4.0546 1.00000
39 -3.9378 1.00000
40 -3.7859 1.00000
41 -3.6166 1.00000
42 -3.5041 1.00000
43 -3.3351 1.00000
44 -3.2556 1.00000
45 -3.1373 1.00000
46 -3.0574 1.00000
47 -2.9083 1.00000
48 -2.8151 1.00000
49 -2.7590 1.00000
50 -2.7100 1.00000
51 -2.6225 1.00000
52 -2.5143 1.00000
53 -2.4523 1.00000
54 -2.3064 1.00000
55 -2.1715 1.00000
56 -2.1108 1.00000
57 -2.0382 1.00000
58 -2.0157 1.00000
59 -1.8605 1.00000
60 -1.7275 1.00000
61 -1.6727 1.00000
62 -1.5317 1.00000
63 -1.4454 1.00000
64 -1.3333 1.00000
65 -1.2913 1.00001
66 -1.1039 1.00175
67 -0.8717 1.03540
68 -0.7609 0.95606
69 -0.3092 -0.02449
70 -0.0989 -0.00066
71 0.0330 -0.00002
72 0.2047 -0.00000
73 0.3790 -0.00000
74 0.4158 -0.00000
75 0.5460 -0.00000
76 0.7373 -0.00000
77 0.8608 -0.00000
78 0.9242 -0.00000
79 1.0259 -0.00000
80 1.1461 -0.00000
81 1.2028 -0.00000
82 1.2676 -0.00000
83 1.3194 -0.00000
84 1.4622 -0.00000
85 1.6258 -0.00000
86 1.7853 -0.00000
87 1.8308 -0.00000
k-point 6 : 0.3333 0.0000 0.5000
band No. band energies occupation
1 -12.4974 1.00000
2 -12.3794 1.00000
3 -12.2074 1.00000
4 -11.6429 1.00000
5 -11.4831 1.00000
6 -11.2134 1.00000
7 -10.6530 1.00000
8 -10.5095 1.00000
9 -10.0542 1.00000
10 -9.9897 1.00000
11 -9.9202 1.00000
12 -9.7061 1.00000
13 -9.3482 1.00000
14 -9.3433 1.00000
15 -8.9129 1.00000
16 -8.7632 1.00000
17 -8.4090 1.00000
18 -8.1849 1.00000
19 -7.6061 1.00000
20 -7.3149 1.00000
21 -7.1975 1.00000
22 -7.1197 1.00000
23 -7.0079 1.00000
24 -6.7206 1.00000
25 -6.3149 1.00000
26 -6.1835 1.00000
27 -5.9528 1.00000
28 -5.8281 1.00000
29 -5.7908 1.00000
30 -5.7252 1.00000
31 -5.4959 1.00000
32 -5.2358 1.00000
33 -5.0766 1.00000
34 -4.8493 1.00000
35 -4.7871 1.00000
36 -4.7120 1.00000
37 -4.5157 1.00000
38 -4.2824 1.00000
39 -4.1990 1.00000
40 -3.9618 1.00000
41 -3.8959 1.00000
42 -3.8362 1.00000
43 -3.7672 1.00000
44 -3.6647 1.00000
45 -3.4222 1.00000
46 -3.3576 1.00000
47 -3.2398 1.00000
48 -3.0853 1.00000
49 -2.9550 1.00000
50 -2.8727 1.00000
51 -2.7925 1.00000
52 -2.7347 1.00000
53 -2.6145 1.00000
54 -2.5283 1.00000
55 -2.4606 1.00000
56 -2.3915 1.00000
57 -2.2434 1.00000
58 -2.1164 1.00000
59 -2.0670 1.00000
60 -1.8234 1.00000
61 -1.6578 1.00000
62 -1.4902 1.00000
63 -1.3535 1.00000
64 -1.2843 1.00002
65 -1.1411 1.00077
66 -1.0386 1.00617
67 -0.9299 1.02609
68 -0.7704 0.97213
69 -0.2825 -0.01844
70 0.1665 -0.00000
71 0.1863 -0.00000
72 0.4046 -0.00000
73 0.5372 -0.00000
74 0.8398 -0.00000
75 0.9695 -0.00000
76 1.1514 -0.00000
77 1.2553 -0.00000
78 1.3951 -0.00000
79 1.5292 -0.00000
80 1.5858 -0.00000
81 1.6460 -0.00000
82 1.7467 -0.00000
83 1.8622 -0.00000
84 1.8910 -0.00000
85 2.0028 -0.00000
86 2.0701 -0.00000
87 2.1933 -0.00000
k-point 7 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -12.6364 1.00000
2 -12.4829 1.00000
3 -12.4438 1.00000
4 -11.4744 1.00000
5 -10.8996 1.00000
6 -10.6923 1.00000
7 -10.6083 1.00000
8 -10.4761 1.00000
9 -10.2832 1.00000
10 -10.1769 1.00000
11 -9.9968 1.00000
12 -9.5690 1.00000
13 -9.4814 1.00000
14 -9.1190 1.00000
15 -9.0071 1.00000
16 -8.6764 1.00000
17 -8.4989 1.00000
18 -8.3048 1.00000
19 -7.7322 1.00000
20 -7.6341 1.00000
21 -7.3981 1.00000
22 -7.1710 1.00000
23 -7.1533 1.00000
24 -7.0616 1.00000
25 -6.7632 1.00000
26 -6.5208 1.00000
27 -6.3325 1.00000
28 -6.0661 1.00000
29 -6.0046 1.00000
30 -5.8229 1.00000
31 -5.7838 1.00000
32 -5.4474 1.00000
33 -4.9211 1.00000
34 -4.6787 1.00000
35 -4.4534 1.00000
36 -4.2261 1.00000
37 -4.1289 1.00000
38 -4.0546 1.00000
39 -3.9378 1.00000
40 -3.7859 1.00000
41 -3.6166 1.00000
42 -3.5042 1.00000
43 -3.3351 1.00000
44 -3.2556 1.00000
45 -3.1373 1.00000
46 -3.0574 1.00000
47 -2.9083 1.00000
48 -2.8151 1.00000
49 -2.7590 1.00000
50 -2.7100 1.00000
51 -2.6225 1.00000
52 -2.5143 1.00000
53 -2.4523 1.00000
54 -2.3065 1.00000
55 -2.1715 1.00000
56 -2.1108 1.00000
57 -2.0382 1.00000
58 -2.0157 1.00000
59 -1.8604 1.00000
60 -1.7275 1.00000
61 -1.6727 1.00000
62 -1.5317 1.00000
63 -1.4454 1.00000
64 -1.3333 1.00000
65 -1.2913 1.00001
66 -1.1039 1.00175
67 -0.8717 1.03540
68 -0.7609 0.95613
69 -0.3088 -0.02441
70 -0.0989 -0.00066
71 0.0330 -0.00002
72 0.2047 -0.00000
73 0.3790 -0.00000
74 0.4152 -0.00000
75 0.5460 -0.00000
76 0.7373 -0.00000
77 0.8607 -0.00000
78 0.9243 -0.00000
79 1.0245 -0.00000
80 1.1454 -0.00000
81 1.2028 -0.00000
82 1.2677 -0.00000
83 1.3195 -0.00000
84 1.4627 -0.00000
85 1.6275 -0.00000
86 1.7854 -0.00000
87 1.8308 -0.00000
k-point 8 : 0.3333 0.5000 0.5000
band No. band energies occupation
1 -12.4974 1.00000
2 -12.3794 1.00000
3 -12.2074 1.00000
4 -11.6429 1.00000
5 -11.4831 1.00000
6 -11.2134 1.00000
7 -10.6530 1.00000
8 -10.5095 1.00000
9 -10.0542 1.00000
10 -9.9897 1.00000
11 -9.9202 1.00000
12 -9.7061 1.00000
13 -9.3482 1.00000
14 -9.3433 1.00000
15 -8.9129 1.00000
16 -8.7632 1.00000
17 -8.4090 1.00000
18 -8.1849 1.00000
19 -7.6061 1.00000
20 -7.3149 1.00000
21 -7.1975 1.00000
22 -7.1197 1.00000
23 -7.0079 1.00000
24 -6.7206 1.00000
25 -6.3149 1.00000
26 -6.1835 1.00000
27 -5.9528 1.00000
28 -5.8281 1.00000
29 -5.7908 1.00000
30 -5.7252 1.00000
31 -5.4959 1.00000
32 -5.2358 1.00000
33 -5.0766 1.00000
34 -4.8493 1.00000
35 -4.7871 1.00000
36 -4.7120 1.00000
37 -4.5157 1.00000
38 -4.2823 1.00000
39 -4.1990 1.00000
40 -3.9618 1.00000
41 -3.8959 1.00000
42 -3.8362 1.00000
43 -3.7672 1.00000
44 -3.6647 1.00000
45 -3.4222 1.00000
46 -3.3576 1.00000
47 -3.2398 1.00000
48 -3.0853 1.00000
49 -2.9550 1.00000
50 -2.8727 1.00000
51 -2.7925 1.00000
52 -2.7347 1.00000
53 -2.6145 1.00000
54 -2.5284 1.00000
55 -2.4606 1.00000
56 -2.3915 1.00000
57 -2.2434 1.00000
58 -2.1164 1.00000
59 -2.0670 1.00000
60 -1.8234 1.00000
61 -1.6578 1.00000
62 -1.4902 1.00000
63 -1.3535 1.00000
64 -1.2843 1.00002
65 -1.1411 1.00077
66 -1.0386 1.00617
67 -0.9299 1.02610
68 -0.7704 0.97212
69 -0.2824 -0.01840
70 0.1666 -0.00000
71 0.1864 -0.00000
72 0.4046 -0.00000
73 0.5370 -0.00000
74 0.8388 -0.00000
75 0.9695 -0.00000
76 1.1508 -0.00000
77 1.2556 -0.00000
78 1.3951 -0.00000
79 1.5294 -0.00000
80 1.5857 -0.00000
81 1.6461 -0.00000
82 1.7464 -0.00000
83 1.8623 -0.00000
84 1.8909 -0.00000
85 2.0031 -0.00000
86 2.0701 -0.00000
87 2.1911 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -12.8174 1.00000
2 -12.5056 1.00000
3 -11.8307 1.00000
4 -11.7880 1.00000
5 -11.2781 1.00000
6 -10.7974 1.00000
7 -10.6026 1.00000
8 -10.3691 1.00000
9 -10.3028 1.00000
10 -10.1404 1.00000
11 -9.9140 1.00000
12 -9.4941 1.00000
13 -9.1680 1.00000
14 -9.1165 1.00000
15 -8.8346 1.00000
16 -8.6980 1.00000
17 -8.4641 1.00000
18 -8.3442 1.00000
19 -8.0129 1.00000
20 -7.8436 1.00000
21 -7.5542 1.00000
22 -7.4820 1.00000
23 -7.1392 1.00000
24 -6.6760 1.00000
25 -6.5879 1.00000
26 -6.4563 1.00000
27 -6.2898 1.00000
28 -6.1655 1.00000
29 -6.0212 1.00000
30 -5.8103 1.00000
31 -5.7898 1.00000
32 -5.3107 1.00000
33 -4.9167 1.00000
34 -4.6579 1.00000
35 -4.5566 1.00000
36 -4.3166 1.00000
37 -4.1294 1.00000
38 -4.0217 1.00000
39 -3.9142 1.00000
40 -3.7752 1.00000
41 -3.5222 1.00000
42 -3.4888 1.00000
43 -3.3876 1.00000
44 -3.2460 1.00000
45 -3.2028 1.00000
46 -3.1028 1.00000
47 -2.9127 1.00000
48 -2.9037 1.00000
49 -2.8110 1.00000
50 -2.7169 1.00000
51 -2.6054 1.00000
52 -2.5463 1.00000
53 -2.5191 1.00000
54 -2.4696 1.00000
55 -2.2883 1.00000
56 -2.1784 1.00000
57 -2.0557 1.00000
58 -1.9427 1.00000
59 -1.8149 1.00000
60 -1.7598 1.00000
61 -1.4953 1.00000
62 -1.4628 1.00000
63 -1.3970 1.00000
64 -1.3621 1.00000
65 -1.1792 1.00030
66 -1.0765 1.00307
67 -0.9476 1.02201
68 -0.8906 1.03377
69 -0.2682 -0.01544
70 0.0110 -0.00004
71 0.1556 -0.00000
72 0.2625 -0.00000
73 0.3503 -0.00000
74 0.5506 -0.00000
75 0.7585 -0.00000
76 0.8628 -0.00000
77 1.0056 -0.00000
78 1.0728 -0.00000
79 1.1443 -0.00000
80 1.2412 -0.00000
81 1.3066 -0.00000
82 1.4445 -0.00000
83 1.5166 -0.00000
84 1.6514 -0.00000
85 1.6867 -0.00000
86 1.8257 -0.00000
87 1.8932 -0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -12.5777 1.00000
2 -12.4983 1.00000
3 -11.8739 1.00000
4 -11.5502 1.00000
5 -11.5277 1.00000
6 -11.0428 1.00000
7 -10.9248 1.00000
8 -10.8186 1.00000
9 -10.3685 1.00000
10 -10.0662 1.00000
11 -9.9057 1.00000
12 -9.4514 1.00000
13 -9.2124 1.00000
14 -9.0646 1.00000
15 -8.8774 1.00000
16 -8.5511 1.00000
17 -8.2044 1.00000
18 -8.1204 1.00000
19 -7.9479 1.00000
20 -7.6317 1.00000
21 -7.2101 1.00000
22 -7.0506 1.00000
23 -6.8139 1.00000
24 -6.5768 1.00000
25 -6.4757 1.00000
26 -6.4465 1.00000
27 -6.1622 1.00000
28 -5.8269 1.00000
29 -5.8004 1.00000
30 -5.6310 1.00000
31 -5.4012 1.00000
32 -5.2604 1.00000
33 -5.1831 1.00000
34 -4.7891 1.00000
35 -4.7009 1.00000
36 -4.6310 1.00000
37 -4.5378 1.00000
38 -4.3877 1.00000
39 -4.3024 1.00000
40 -4.0564 1.00000
41 -3.9662 1.00000
42 -3.9255 1.00000
43 -3.8018 1.00000
44 -3.6273 1.00000
45 -3.4810 1.00000
46 -3.3042 1.00000
47 -3.1665 1.00000
48 -3.0521 1.00000
49 -2.9877 1.00000
50 -2.8944 1.00000
51 -2.6946 1.00000
52 -2.5908 1.00000
53 -2.4921 1.00000
54 -2.4433 1.00000
55 -2.3438 1.00000
56 -2.2445 1.00000
57 -2.0503 1.00000
58 -1.9764 1.00000
59 -1.9247 1.00000
60 -1.8418 1.00000
61 -1.7304 1.00000
62 -1.5607 1.00000
63 -1.3877 1.00000
64 -1.3174 1.00001
65 -1.2393 1.00006
66 -1.1292 1.00101
67 -0.9613 1.01892
68 -0.7895 0.99784
69 -0.2446 -0.01115
70 0.0942 -0.00000
71 0.1931 -0.00000
72 0.3675 -0.00000
73 0.5717 -0.00000
74 0.8438 -0.00000
75 0.9328 -0.00000
76 1.1166 -0.00000
77 1.2519 -0.00000
78 1.3874 -0.00000
79 1.4691 -0.00000
80 1.5470 -0.00000
81 1.6322 -0.00000
82 1.7559 -0.00000
83 1.7793 -0.00000
84 1.8861 -0.00000
85 2.0406 -0.00000
86 2.0943 -0.00000
87 2.1359 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -12.8174 1.00000
2 -12.5056 1.00000
3 -11.8307 1.00000
4 -11.7880 1.00000
5 -11.2781 1.00000
6 -10.7974 1.00000
7 -10.6026 1.00000
8 -10.3691 1.00000
9 -10.3028 1.00000
10 -10.1404 1.00000
11 -9.9140 1.00000
12 -9.4941 1.00000
13 -9.1680 1.00000
14 -9.1165 1.00000
15 -8.8346 1.00000
16 -8.6980 1.00000
17 -8.4641 1.00000
18 -8.3442 1.00000
19 -8.0129 1.00000
20 -7.8436 1.00000
21 -7.5542 1.00000
22 -7.4820 1.00000
23 -7.1392 1.00000
24 -6.6760 1.00000
25 -6.5879 1.00000
26 -6.4563 1.00000
27 -6.2898 1.00000
28 -6.1655 1.00000
29 -6.0212 1.00000
30 -5.8103 1.00000
31 -5.7897 1.00000
32 -5.3107 1.00000
33 -4.9167 1.00000
34 -4.6579 1.00000
35 -4.5566 1.00000
36 -4.3166 1.00000
37 -4.1294 1.00000
38 -4.0217 1.00000
39 -3.9142 1.00000
40 -3.7752 1.00000
41 -3.5222 1.00000
42 -3.4888 1.00000
43 -3.3876 1.00000
44 -3.2460 1.00000
45 -3.2028 1.00000
46 -3.1028 1.00000
47 -2.9127 1.00000
48 -2.9037 1.00000
49 -2.8110 1.00000
50 -2.7168 1.00000
51 -2.6054 1.00000
52 -2.5463 1.00000
53 -2.5191 1.00000
54 -2.4695 1.00000
55 -2.2882 1.00000
56 -2.1784 1.00000
57 -2.0557 1.00000
58 -1.9426 1.00000
59 -1.8149 1.00000
60 -1.7598 1.00000
61 -1.4953 1.00000
62 -1.4628 1.00000
63 -1.3970 1.00000
64 -1.3621 1.00000
65 -1.1791 1.00030
66 -1.0765 1.00307
67 -0.9476 1.02201
68 -0.8906 1.03377
69 -0.2680 -0.01541
70 0.0113 -0.00003
71 0.1556 -0.00000
72 0.2624 -0.00000
73 0.3500 -0.00000
74 0.5505 -0.00000
75 0.7584 -0.00000
76 0.8622 -0.00000
77 1.0051 -0.00000
78 1.0717 -0.00000
79 1.1446 -0.00000
80 1.2413 -0.00000
81 1.3070 -0.00000
82 1.4445 -0.00000
83 1.5179 -0.00000
84 1.6514 -0.00000
85 1.6867 -0.00000
86 1.8258 -0.00000
87 1.8961 -0.00000
k-point 4 : 0.3333 0.5000 0.0000
band No. band energies occupation
1 -12.5777 1.00000
2 -12.4984 1.00000
3 -11.8739 1.00000
4 -11.5502 1.00000
5 -11.5277 1.00000
6 -11.0428 1.00000
7 -10.9248 1.00000
8 -10.8186 1.00000
9 -10.3685 1.00000
10 -10.0662 1.00000
11 -9.9057 1.00000
12 -9.4514 1.00000
13 -9.2124 1.00000
14 -9.0646 1.00000
15 -8.8774 1.00000
16 -8.5511 1.00000
17 -8.2044 1.00000
18 -8.1204 1.00000
19 -7.9479 1.00000
20 -7.6317 1.00000
21 -7.2101 1.00000
22 -7.0506 1.00000
23 -6.8139 1.00000
24 -6.5768 1.00000
25 -6.4757 1.00000
26 -6.4465 1.00000
27 -6.1622 1.00000
28 -5.8270 1.00000
29 -5.8004 1.00000
30 -5.6310 1.00000
31 -5.4012 1.00000
32 -5.2604 1.00000
33 -5.1831 1.00000
34 -4.7891 1.00000
35 -4.7009 1.00000
36 -4.6310 1.00000
37 -4.5378 1.00000
38 -4.3877 1.00000
39 -4.3024 1.00000
40 -4.0564 1.00000
41 -3.9662 1.00000
42 -3.9255 1.00000
43 -3.8018 1.00000
44 -3.6273 1.00000
45 -3.4810 1.00000
46 -3.3042 1.00000
47 -3.1665 1.00000
48 -3.0521 1.00000
49 -2.9877 1.00000
50 -2.8944 1.00000
51 -2.6946 1.00000
52 -2.5908 1.00000
53 -2.4921 1.00000
54 -2.4433 1.00000
55 -2.3438 1.00000
56 -2.2445 1.00000
57 -2.0503 1.00000
58 -1.9764 1.00000
59 -1.9247 1.00000
60 -1.8418 1.00000
61 -1.7304 1.00000
62 -1.5607 1.00000
63 -1.3877 1.00000
64 -1.3174 1.00001
65 -1.2393 1.00006
66 -1.1292 1.00101
67 -0.9613 1.01892
68 -0.7894 0.99780
69 -0.2444 -0.01113
70 0.0943 -0.00000
71 0.1931 -0.00000
72 0.3675 -0.00000
73 0.5717 -0.00000
74 0.8435 -0.00000
75 0.9318 -0.00000
76 1.1161 -0.00000
77 1.2521 -0.00000
78 1.3876 -0.00000
79 1.4692 -0.00000
80 1.5469 -0.00000
81 1.6324 -0.00000
82 1.7559 -0.00000
83 1.7795 -0.00000
84 1.8861 -0.00000
85 2.0408 -0.00000
86 2.0934 -0.00000
87 2.1417 -0.00000
k-point 5 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -12.6373 1.00000
2 -12.5003 1.00000
3 -12.4442 1.00000
4 -11.4745 1.00000
5 -10.8996 1.00000
6 -10.6924 1.00000
7 -10.6084 1.00000
8 -10.4762 1.00000
9 -10.2833 1.00000
10 -10.1770 1.00000
11 -9.9970 1.00000
12 -9.5691 1.00000
13 -9.4814 1.00000
14 -9.1191 1.00000
15 -9.0071 1.00000
16 -8.6765 1.00000
17 -8.4991 1.00000
18 -8.3049 1.00000
19 -7.7323 1.00000
20 -7.6342 1.00000
21 -7.3982 1.00000
22 -7.1711 1.00000
23 -7.1534 1.00000
24 -7.0616 1.00000
25 -6.7633 1.00000
26 -6.5209 1.00000
27 -6.3327 1.00000
28 -6.0663 1.00000
29 -6.0047 1.00000
30 -5.8280 1.00000
31 -5.7888 1.00000
32 -5.4475 1.00000
33 -4.9212 1.00000
34 -4.6788 1.00000
35 -4.4535 1.00000
36 -4.2262 1.00000
37 -4.1290 1.00000
38 -4.0547 1.00000
39 -3.9380 1.00000
40 -3.7861 1.00000
41 -3.6167 1.00000
42 -3.5042 1.00000
43 -3.3352 1.00000
44 -3.2557 1.00000
45 -3.1374 1.00000
46 -3.0575 1.00000
47 -2.9084 1.00000
48 -2.8152 1.00000
49 -2.7590 1.00000
50 -2.7099 1.00000
51 -2.6198 1.00000
52 -2.5114 1.00000
53 -2.4478 1.00000
54 -2.3033 1.00000
55 -2.1712 1.00000
56 -2.1108 1.00000
57 -2.0382 1.00000
58 -2.0155 1.00000
59 -1.8594 1.00000
60 -1.7276 1.00000
61 -1.6728 1.00000
62 -1.5317 1.00000
63 -1.4456 1.00000
64 -1.3334 1.00000
65 -1.2915 1.00001
66 -1.1043 1.00174
67 -0.8719 1.03540
68 -0.7605 0.95547
69 -0.3035 -0.02319
70 -0.0976 -0.00064
71 0.0330 -0.00002
72 0.2046 -0.00000
73 0.3789 -0.00000
74 0.4185 -0.00000
75 0.5459 -0.00000
76 0.7372 -0.00000
77 0.8611 -0.00000
78 0.9242 -0.00000
79 1.0277 -0.00000
80 1.1460 -0.00000
81 1.2027 -0.00000
82 1.2675 -0.00000
83 1.3193 -0.00000
84 1.4620 -0.00000
85 1.6251 -0.00000
86 1.7851 -0.00000
87 1.8309 -0.00000
k-point 6 : 0.3333 0.0000 0.5000
band No. band energies occupation
1 -12.5148 1.00000
2 -12.3807 1.00000
3 -12.2075 1.00000
4 -11.6430 1.00000
5 -11.4832 1.00000
6 -11.2134 1.00000
7 -10.6530 1.00000
8 -10.5096 1.00000
9 -10.0543 1.00000
10 -9.9897 1.00000
11 -9.9203 1.00000
12 -9.7061 1.00000
13 -9.3483 1.00000
14 -9.3434 1.00000
15 -8.9129 1.00000
16 -8.7633 1.00000
17 -8.4091 1.00000
18 -8.1850 1.00000
19 -7.6062 1.00000
20 -7.3150 1.00000
21 -7.1976 1.00000
22 -7.1198 1.00000
23 -7.0079 1.00000
24 -6.7207 1.00000
25 -6.3150 1.00000
26 -6.1836 1.00000
27 -5.9531 1.00000
28 -5.8332 1.00000
29 -5.7959 1.00000
30 -5.7254 1.00000
31 -5.4961 1.00000
32 -5.2359 1.00000
33 -5.0767 1.00000
34 -4.8495 1.00000
35 -4.7872 1.00000
36 -4.7121 1.00000
37 -4.5158 1.00000
38 -4.2825 1.00000
39 -4.1991 1.00000
40 -3.9619 1.00000
41 -3.8960 1.00000
42 -3.8363 1.00000
43 -3.7673 1.00000
44 -3.6648 1.00000
45 -3.4224 1.00000
46 -3.3577 1.00000
47 -3.2399 1.00000
48 -3.0854 1.00000
49 -2.9551 1.00000
50 -2.8729 1.00000
51 -2.7926 1.00000
52 -2.7347 1.00000
53 -2.6140 1.00000
54 -2.5180 1.00000
55 -2.4598 1.00000
56 -2.3904 1.00000
57 -2.2433 1.00000
58 -2.1160 1.00000
59 -2.0667 1.00000
60 -1.8232 1.00000
61 -1.6577 1.00000
62 -1.4903 1.00000
63 -1.3535 1.00000
64 -1.2842 1.00002
65 -1.1404 1.00078
66 -1.0386 1.00617
67 -0.9295 1.02618
68 -0.7702 0.97187
69 -0.2776 -0.01738
70 0.1666 -0.00000
71 0.1875 -0.00000
72 0.4046 -0.00000
73 0.5383 -0.00000
74 0.8430 -0.00000
75 0.9698 -0.00000
76 1.1512 -0.00000
77 1.2550 -0.00000
78 1.3949 -0.00000
79 1.5291 -0.00000
80 1.5857 -0.00000
81 1.6459 -0.00000
82 1.7464 -0.00000
83 1.8620 -0.00000
84 1.8909 -0.00000
85 2.0026 -0.00000
86 2.0701 -0.00000
87 2.1910 -0.00000
k-point 7 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -12.6373 1.00000
2 -12.5004 1.00000
3 -12.4442 1.00000
4 -11.4745 1.00000
5 -10.8996 1.00000
6 -10.6924 1.00000
7 -10.6084 1.00000
8 -10.4762 1.00000
9 -10.2833 1.00000
10 -10.1770 1.00000
11 -9.9970 1.00000
12 -9.5691 1.00000
13 -9.4814 1.00000
14 -9.1191 1.00000
15 -9.0071 1.00000
16 -8.6765 1.00000
17 -8.4991 1.00000
18 -8.3049 1.00000
19 -7.7323 1.00000
20 -7.6342 1.00000
21 -7.3982 1.00000
22 -7.1711 1.00000
23 -7.1534 1.00000
24 -7.0616 1.00000
25 -6.7633 1.00000
26 -6.5209 1.00000
27 -6.3327 1.00000
28 -6.0663 1.00000
29 -6.0047 1.00000
30 -5.8281 1.00000
31 -5.7890 1.00000
32 -5.4475 1.00000
33 -4.9212 1.00000
34 -4.6788 1.00000
35 -4.4535 1.00000
36 -4.2262 1.00000
37 -4.1290 1.00000
38 -4.0547 1.00000
39 -3.9380 1.00000
40 -3.7861 1.00000
41 -3.6167 1.00000
42 -3.5042 1.00000
43 -3.3352 1.00000
44 -3.2557 1.00000
45 -3.1374 1.00000
46 -3.0575 1.00000
47 -2.9084 1.00000
48 -2.8152 1.00000
49 -2.7590 1.00000
50 -2.7099 1.00000
51 -2.6198 1.00000
52 -2.5113 1.00000
53 -2.4478 1.00000
54 -2.3033 1.00000
55 -2.1712 1.00000
56 -2.1108 1.00000
57 -2.0382 1.00000
58 -2.0155 1.00000
59 -1.8593 1.00000
60 -1.7276 1.00000
61 -1.6728 1.00000
62 -1.5317 1.00000
63 -1.4456 1.00000
64 -1.3334 1.00000
65 -1.2915 1.00001
66 -1.1043 1.00174
67 -0.8719 1.03540
68 -0.7606 0.95554
69 -0.3032 -0.02311
70 -0.0975 -0.00064
71 0.0330 -0.00002
72 0.2046 -0.00000
73 0.3789 -0.00000
74 0.4179 -0.00000
75 0.5459 -0.00000
76 0.7372 -0.00000
77 0.8610 -0.00000
78 0.9243 -0.00000
79 1.0263 -0.00000
80 1.1453 -0.00000
81 1.2027 -0.00000
82 1.2676 -0.00000
83 1.3194 -0.00000
84 1.4626 -0.00000
85 1.6267 -0.00000
86 1.7853 -0.00000
87 1.8307 -0.00000
k-point 8 : 0.3333 0.5000 0.5000
band No. band energies occupation
1 -12.5149 1.00000
2 -12.3807 1.00000
3 -12.2075 1.00000
4 -11.6430 1.00000
5 -11.4832 1.00000
6 -11.2134 1.00000
7 -10.6530 1.00000
8 -10.5096 1.00000
9 -10.0543 1.00000
10 -9.9897 1.00000
11 -9.9203 1.00000
12 -9.7061 1.00000
13 -9.3483 1.00000
14 -9.3434 1.00000
15 -8.9129 1.00000
16 -8.7633 1.00000
17 -8.4091 1.00000
18 -8.1850 1.00000
19 -7.6062 1.00000
20 -7.3150 1.00000
21 -7.1976 1.00000
22 -7.1198 1.00000
23 -7.0079 1.00000
24 -6.7207 1.00000
25 -6.3150 1.00000
26 -6.1836 1.00000
27 -5.9531 1.00000
28 -5.8332 1.00000
29 -5.7959 1.00000
30 -5.7254 1.00000
31 -5.4961 1.00000
32 -5.2359 1.00000
33 -5.0767 1.00000
34 -4.8495 1.00000
35 -4.7872 1.00000
36 -4.7121 1.00000
37 -4.5158 1.00000
38 -4.2825 1.00000
39 -4.1991 1.00000
40 -3.9619 1.00000
41 -3.8960 1.00000
42 -3.8363 1.00000
43 -3.7673 1.00000
44 -3.6648 1.00000
45 -3.4224 1.00000
46 -3.3577 1.00000
47 -3.2399 1.00000
48 -3.0854 1.00000
49 -2.9551 1.00000
50 -2.8729 1.00000
51 -2.7926 1.00000
52 -2.7347 1.00000
53 -2.6140 1.00000
54 -2.5181 1.00000
55 -2.4598 1.00000
56 -2.3904 1.00000
57 -2.2433 1.00000
58 -2.1160 1.00000
59 -2.0667 1.00000
60 -1.8232 1.00000
61 -1.6577 1.00000
62 -1.4903 1.00000
63 -1.3535 1.00000
64 -1.2842 1.00002
65 -1.1403 1.00078
66 -1.0386 1.00617
67 -0.9295 1.02619
68 -0.7702 0.97186
69 -0.2774 -0.01735
70 0.1666 -0.00000
71 0.1876 -0.00000
72 0.4046 -0.00000
73 0.5382 -0.00000
74 0.8421 -0.00000
75 0.9698 -0.00000
76 1.1507 -0.00000
77 1.2553 -0.00000
78 1.3948 -0.00000
79 1.5292 -0.00000
80 1.5855 -0.00000
81 1.6459 -0.00000
82 1.7462 -0.00000
83 1.8620 -0.00000
84 1.8908 -0.00000
85 2.0029 -0.00000
86 2.0700 -0.00000
87 2.1910 -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
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
19.168 26.747 -0.002 0.001 0.001 -0.003 0.002 0.001
26.747 37.328 -0.002 0.001 0.001 -0.005 0.003 0.002
-0.002 -0.002 4.289 -0.001 0.001 7.998 -0.002 0.001
0.001 0.001 -0.001 4.290 -0.001 -0.002 7.999 -0.002
0.001 0.001 0.001 -0.001 4.288 0.001 -0.002 7.996
-0.003 -0.005 7.998 -0.002 0.001 14.925 -0.003 0.003
0.002 0.003 -0.002 7.999 -0.002 -0.003 14.926 -0.004
0.001 0.002 0.001 -0.002 7.996 0.003 -0.004 14.920
pseudopotential strength for first ion, spin component: 2
19.168 26.747 -0.002 0.001 0.001 -0.003 0.002 0.001
26.747 37.328 -0.002 0.001 0.001 -0.005 0.003 0.002
-0.002 -0.002 4.289 -0.001 0.001 7.998 -0.002 0.001
0.001 0.001 -0.001 4.290 -0.001 -0.002 7.999 -0.002
0.001 0.001 0.001 -0.001 4.288 0.001 -0.002 7.996
-0.003 -0.005 7.998 -0.002 0.001 14.925 -0.003 0.003
0.002 0.003 -0.002 7.999 -0.002 -0.003 14.926 -0.004
0.001 0.002 0.001 -0.002 7.996 0.003 -0.004 14.920
total augmentation occupancy for first ion, spin component: 1
5.210 -1.953 -0.726 0.499 -0.077 0.234 -0.168 0.040
-1.953 0.941 0.554 -0.382 0.055 -0.142 0.104 -0.027
-0.726 0.554 2.497 0.376 -0.006 -0.539 -0.111 -0.018
0.499 -0.382 0.376 2.510 -0.113 -0.111 -0.550 0.071
-0.077 0.055 -0.006 -0.113 2.919 -0.019 0.072 -0.665
0.234 -0.142 -0.539 -0.111 -0.019 0.126 0.031 0.008
-0.168 0.104 -0.111 -0.550 0.072 0.031 0.130 -0.025
0.040 -0.027 -0.018 0.071 -0.665 0.008 -0.025 0.163
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
-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 10996.07183-13072.02574 10495.06468 -27.97850 19.91250 -77.88583
Hartree 11411.12477-10873.29498 11115.65261 -5.11012 33.60799 -14.78323
E(xc) -426.07329 -425.91103 -425.91773 0.08815 0.10185 -0.51158
Local -24041.62883 22325.94116-23241.62766 33.86354 -50.75296 81.29710
n-local 1264.47739 1213.87137 1241.16616 -3.91352 -4.59466 1.02084
augment -194.96480 -190.83627 -194.14372 0.23716 0.48901 -1.21757
Kinetic 963.95028 990.14141 996.15810 3.88044 1.97694 22.71031
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.0918207 -7.1632497 11.3032669 1.0671367 0.7406692 10.6300328
in kB -2.0523861 -7.0282095 11.0901799 1.0470193 0.7267063 10.4296375
external PRESSURE = 0.6698614 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
-----------------------------------------------------------------------------------------------
-.210E+01 -.248E+03 0.468E+02 0.181E+01 0.248E+03 -.471E+02 0.340E+00 -.464E+00 0.301E+00 -.414E-04 -.898E-04 0.707E-04
0.529E+01 0.295E+03 -.228E+02 -.443E+01 -.297E+03 0.256E+02 -.862E+00 0.258E+01 -.288E+01 -.109E-04 0.350E-03 -.484E-04
0.780E+01 -.282E+03 0.312E+01 -.627E+01 0.284E+03 -.364E+00 -.149E+01 -.197E+01 -.274E+01 0.133E-04 -.258E-04 0.379E-04
-.185E+01 0.252E+03 0.356E+02 0.147E+01 -.253E+03 -.346E+02 0.371E+00 0.949E+00 -.936E+00 -.134E-04 0.231E-03 -.890E-04
0.124E+01 0.148E+03 -.344E+00 -.491E+00 -.146E+03 -.848E-01 -.793E+00 -.175E+01 0.573E+00 -.152E-04 0.250E-04 -.140E-04
0.189E+01 -.932E+02 -.443E+01 -.248E+01 0.927E+02 0.554E+01 0.615E+00 0.540E+00 -.106E+01 -.271E-04 -.259E-04 0.167E-04
-.344E+01 0.137E+03 0.117E+02 0.273E+01 -.137E+03 -.126E+02 0.798E+00 -.204E+00 0.931E+00 -.220E-04 0.472E-04 -.389E-04
0.377E+01 -.765E+02 0.114E+02 -.303E+01 0.754E+02 -.969E+01 -.767E+00 0.108E+01 -.169E+01 0.788E-05 -.274E-04 0.183E-04
0.531E+01 -.259E+03 -.204E+02 -.455E+01 0.261E+03 0.199E+02 -.760E+00 -.251E+01 0.468E+00 -.117E-04 -.723E-04 -.377E-04
0.121E+01 0.217E+03 0.400E+01 -.179E+01 -.217E+03 -.288E+01 0.707E+00 0.375E+00 -.118E+01 -.468E-04 0.512E-04 0.715E-04
0.264E+01 -.160E+03 -.323E+02 -.368E+01 0.160E+03 0.317E+02 0.106E+01 -.173E+00 0.634E+00 -.183E-04 -.329E-04 -.397E-04
0.300E+01 0.205E+03 0.230E+01 -.173E+01 -.206E+03 -.193E+01 -.125E+01 0.115E+01 -.388E+00 -.608E-05 0.629E-04 0.935E-04
0.147E+01 0.112E+03 -.114E+02 -.135E+01 -.110E+03 0.111E+02 -.163E+00 -.195E+01 0.260E+00 -.267E-04 0.142E-03 -.312E-04
-.509E+01 -.120E+03 0.156E+02 0.374E+01 0.118E+03 -.161E+02 0.139E+01 0.172E+01 0.582E+00 -.380E-04 -.113E-03 0.169E-04
-.282E+01 0.878E+02 -.199E+02 0.159E+01 -.885E+02 0.201E+02 0.122E+01 0.861E+00 -.254E+00 0.707E-05 0.103E-03 -.269E-04
0.274E+01 -.747E+02 0.303E+01 -.209E+01 0.766E+02 -.189E+01 -.673E+00 -.222E+01 -.112E+01 -.956E-05 -.383E-04 0.165E-04
-.425E+01 -.228E+03 0.579E+02 0.346E+01 0.229E+03 -.568E+02 0.766E+00 -.117E+01 -.111E+01 0.142E-04 -.502E-04 0.330E-04
0.432E+01 0.295E+03 -.229E+02 -.392E+01 -.296E+03 0.255E+02 -.365E+00 0.115E+01 -.275E+01 0.414E-04 0.324E-03 -.568E-04
-.127E+00 -.273E+03 0.589E+01 -.988E-01 0.275E+03 -.382E+01 0.264E+00 -.252E+01 -.211E+01 0.177E-04 -.487E-04 0.130E-04
-.650E+01 0.259E+03 0.328E+02 0.605E+01 -.260E+03 -.323E+02 0.428E+00 0.984E+00 -.584E+00 -.146E-04 0.248E-03 -.780E-04
0.141E+01 0.149E+03 0.114E+01 -.122E+01 -.148E+03 -.119E+01 -.184E+00 -.121E+01 0.153E-01 0.163E-04 0.296E-04 0.477E-05
-.101E+01 -.105E+03 -.158E+01 -.799E+00 0.103E+03 0.259E+01 0.184E+01 0.168E+01 -.964E+00 0.317E-04 -.631E-04 0.140E-05
-.492E+00 0.145E+03 0.128E+02 0.700E-01 -.144E+03 -.136E+02 0.385E+00 -.396E+00 0.886E+00 0.148E-04 0.641E-04 -.256E-04
-.202E+01 -.681E+02 0.117E+02 0.289E+01 0.672E+02 -.103E+02 -.861E+00 0.943E+00 -.139E+01 -.597E-05 -.315E-04 0.204E-04
0.195E+01 -.188E+03 -.308E+02 -.101E+01 0.187E+03 0.305E+02 -.102E+01 0.666E+00 0.330E+00 0.390E-04 -.920E-04 -.190E-04
-.944E+01 0.293E+03 -.876E+01 0.845E+01 -.295E+03 0.935E+01 0.102E+01 0.209E+01 -.505E+00 0.130E-04 0.820E-04 0.769E-04
-.996E+01 -.159E+03 -.287E+02 0.904E+01 0.157E+03 0.284E+02 0.986E+00 0.175E+01 0.269E+00 -.102E-04 -.717E-04 -.336E-04
0.285E+01 0.181E+03 -.187E+01 -.264E+01 -.179E+03 0.126E+01 -.410E+00 -.210E+01 0.559E+00 0.367E-04 0.870E-04 0.422E-04
0.232E+01 0.104E+03 0.765E+00 -.111E+01 -.102E+03 0.700E+00 -.127E+01 -.150E+01 -.150E+01 0.516E-04 0.127E-03 -.214E-04
-.287E+01 -.987E+02 0.172E+02 0.295E+01 0.972E+02 -.164E+02 -.663E-01 0.154E+01 -.892E+00 0.135E-04 -.412E-04 0.244E-04
-.902E+01 0.103E+03 -.154E+02 0.689E+01 -.101E+03 0.163E+02 0.210E+01 -.142E+01 -.916E+00 -.306E-04 0.111E-03 0.478E-05
0.111E+02 -.949E+02 -.227E+01 -.939E+01 0.937E+02 0.249E+01 -.176E+01 0.119E+01 -.243E+00 0.363E-04 -.594E-04 -.941E-05
-.867E-01 -.258E+03 -.150E+02 -.875E-02 0.258E+03 0.148E+02 -.410E-01 0.128E+01 0.277E+00 0.215E-04 -.353E-04 -.925E-04
0.375E+02 -.484E+02 0.196E+02 -.411E+02 0.474E+02 -.218E+02 0.429E+01 0.164E+01 0.269E+01 -.208E-04 0.832E-06 -.352E-04
0.109E+01 -.501E+02 -.511E+02 -.124E+01 0.497E+02 0.554E+02 0.142E+00 0.101E+01 -.515E+01 0.189E-05 -.227E-04 0.183E-04
-.407E+02 -.510E+02 0.164E+02 0.445E+02 0.503E+02 -.183E+02 -.456E+01 0.129E+01 0.231E+01 0.303E-04 -.732E-06 -.375E-04
0.139E+01 -.519E+02 -.548E+00 -.116E+01 0.496E+02 0.666E+00 0.501E-01 -.551E+00 0.308E-01 -.846E-07 -.134E-04 -.340E-04
-----------------------------------------------------------------------------------------------
-.149E+01 -.432E+01 0.193E+02 0.626E-13 0.206E-12 0.309E-13 0.147E+01 0.434E+01 -.193E+02 0.387E-04 0.113E-02 -.187E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.99395 10.42289 1.52939 0.045404 0.031966 -0.016664
6.39349 4.22934 5.12630 0.003074 -0.014358 -0.012490
0.38077 11.01848 2.63092 0.038303 0.042731 0.021216
0.59144 4.95388 3.87869 -0.010290 -0.040032 -0.009822
6.68807 6.51215 0.87379 -0.043331 0.061017 0.143596
6.93760 8.70511 4.45356 0.024440 0.004050 0.048470
0.95751 6.48876 2.11800 0.084315 -0.016882 0.056023
1.17499 8.67872 3.00839 -0.021218 0.018301 0.023063
6.80412 10.42652 6.10042 0.007216 0.077510 -0.018151
7.01396 5.78071 9.54269 0.123565 0.276689 -0.065087
0.83330 9.22862 7.21140 0.018523 -0.092336 0.009301
1.49818 5.70494 8.76524 0.010965 0.100109 -0.027203
7.24163 6.57248 5.45848 -0.047580 -0.041798 0.012974
6.37981 8.68212 10.82777 0.037845 -0.025303 0.033754
1.54387 6.85070 6.73594 -0.003349 0.100770 -0.077094
0.53349 8.27021 9.34365 -0.025021 -0.284722 0.011571
2.13423 10.22905 1.28374 -0.023853 0.029342 -0.010526
2.50941 4.32876 5.15007 0.029916 -0.051005 -0.073641
3.98090 10.85903 2.67352 0.038910 0.003667 -0.036808
4.43500 4.86818 3.87458 -0.018523 -0.076146 -0.043334
2.81925 6.34891 0.67631 0.001675 0.018063 -0.032480
3.12048 8.79688 4.24219 0.026235 -0.032604 0.048385
4.69280 6.41215 2.08240 -0.035903 -0.045427 0.072998
5.12143 8.58812 2.96509 0.004815 0.007602 0.041572
2.99701 9.56588 6.43481 -0.084721 0.089428 0.015313
3.21161 4.63046 9.88201 0.028926 -0.141349 0.080044
5.11185 9.13860 7.24028 0.069601 0.031080 0.019099
4.82472 6.07298 8.81096 -0.196860 0.029103 -0.050646
3.37034 6.64603 5.23905 -0.061201 -0.050209 -0.036320
2.53957 8.49462 10.55511 0.011514 0.021173 -0.020798
5.19839 6.79850 6.64487 -0.025354 0.067810 -0.095125
4.58947 8.38131 9.39084 -0.013288 0.003945 -0.016680
2.88203 13.04444 6.15943 -0.135984 0.921346 -0.007719
1.97513 12.69243 5.59484 0.696090 0.618273 0.436472
2.85188 12.82251 7.26354 -0.012843 0.557290 -0.936296
3.85861 12.76891 5.66872 -0.821483 0.671214 0.364683
2.70591 15.19292 6.04599 0.279470 -2.870308 0.148349
-----------------------------------------------------------------------------------
total drift: -0.018940 0.026161 0.009888
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -179.1474677082 eV
energy without entropy= -179.1916418356 energy(sigma->0) = -179.16219242
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.855 0.059 1.676
2 0.841 0.732 0.044 1.617
3 0.841 0.731 0.047 1.618
4 0.762 0.849 0.061 1.673
5 0.737 0.937 0.071 1.745
6 0.750 0.861 0.075 1.685
7 0.734 0.918 0.066 1.717
8 0.732 0.913 0.073 1.719
9 0.822 0.775 0.047 1.645
10 0.760 0.868 0.058 1.686
11 0.750 0.862 0.066 1.678
12 0.765 0.835 0.068 1.668
13 0.737 0.899 0.072 1.708
14 0.747 0.895 0.073 1.715
15 0.751 0.853 0.072 1.675
16 0.745 0.856 0.062 1.663
17 0.767 0.840 0.060 1.667
18 0.834 0.745 0.046 1.625
19 0.831 0.739 0.049 1.620
20 0.768 0.831 0.059 1.657
21 0.739 0.892 0.070 1.700
22 0.736 0.906 0.081 1.723
23 0.737 0.903 0.064 1.705
24 0.741 0.888 0.073 1.702
25 0.779 0.831 0.055 1.665
26 0.819 0.785 0.048 1.651
27 0.743 0.901 0.064 1.708
28 0.742 0.899 0.067 1.707
29 0.742 0.911 0.080 1.732
30 0.740 0.898 0.065 1.703
31 0.751 0.880 0.076 1.707
32 0.738 0.909 0.068 1.716
33 0.685 1.314 0.015 2.014
34 0.156 0.002 0.000 0.158
35 0.156 0.002 0.000 0.158
36 0.155 0.002 0.000 0.157
37 0.097 0.000 0.000 0.097
--------------------------------------------------
tot 25.69 28.72 2.05 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 0.001 -0.000 0.001
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 -0.001 -0.008 0.000 -0.009
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 0.002 -0.000 -0.000 0.002
--------------------------------------------------
tot 0.00 -0.01 -0.00 -0.01
total amount of memory used by VASP MPI-rank0 924387. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3147. 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): 739.804
User time (sec): 737.328
System time (sec): 2.476
Elapsed time (sec): 739.826
Maximum memory used (kb): 1742400.
Average memory used (kb): N/A
Minor page faults: 158110
Major page faults: 0
Voluntary context switches: 9043