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 2023.05.27 16:31:50
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 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 = 190
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.41 0.73 0.32
NPAR = 2
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Sn_d 06Sep2000
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= 2 read in
real space projection operators read in
non local Contribution for L= 2 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= 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 = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
2 7 10.129 5.880 0.15E-03 0.14E-04 0.57E-07
2 7 10.129 7.804 0.33E-03 0.17E-03 0.10E-06
0 8 10.129 20.557 0.11E-03 0.15E-03 0.82E-07
0 8 10.129 9.400 0.14E-03 0.19E-03 0.10E-06
1 8 10.129 94.178 0.28E-03 0.18E-03 0.13E-06
1 8 10.129 56.401 0.27E-03 0.17E-03 0.13E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Sn_d 06Sep2000 :
energy of atom 1 EATOM=-1893.1092
kinetic energy error for atom= 0.0047 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (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 0.325 0.533 0.389- 8 1.99 19 2.08 11 2.08 20 2.10 12 2.20 7 2.24 2 3.25
2 0.342 0.527 0.566- 9 1.98 10 1.98 7 2.01 12 2.02 1 3.25
3 0.846 0.022 0.499- 7 2.01 12 2.02 8 2.08 10 2.14 9 2.19 11 2.25
4 0.207 0.055 0.103- 16 2.02 13 2.02 17 2.10 15 2.14 14 2.19 18 2.21
5 0.707 0.551 0.032- 18 1.98 14 1.98 16 2.03 13 2.03 6 3.23
6 0.696 0.570 0.207- 19 2.01 17 2.01 15 2.04 16 2.13 13 2.21 5 3.23
7 0.544 0.728 0.485- 2 2.01 3 2.01 1 2.24
8 0.057 0.846 0.411- 1 1.99 3 2.08
9 0.052 0.810 0.591- 2 1.98 3 2.19
10 0.627 0.230 0.586- 2 1.98 3 2.14
11 0.624 0.217 0.403- 22 0.97 1 2.08 3 2.25
12 0.135 0.330 0.484- 2 2.02 3 2.02 1 2.20
13 0.911 0.359 0.115- 4 2.02 5 2.03 6 2.21
14 0.415 0.264 0.010- 5 1.98 4 2.19
15 0.430 0.236 0.193- 6 2.04 4 2.14
16 0.497 0.746 0.113- 4 2.02 5 2.03 6 2.13
17 0.004 0.855 0.190- 6 2.01 4 2.10
18 0.987 0.849 0.011- 5 1.98 4 2.21
19 0.582 0.696 0.307- 6 2.01 1 2.08
20 0.079 0.346 0.307- 21 1.01 1 2.10
21 0.213 0.238 0.275- 20 1.01
22 0.763 0.241 0.365- 11 0.97
LATTYP: Found a simple tetragonal cell.
ALAT = 4.7372700000
C/A-ratio = 3.8783434341
Lattice vectors:
A1 = ( 4.7372700000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 4.7372700000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 18.3727600000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 412.3165
direct lattice vectors reciprocal lattice vectors
4.737270000 0.000000000 0.000000000 0.211092042 0.000000000 0.000000000
0.000000000 4.737270000 0.000000000 0.000000000 0.211092042 0.000000000
0.000000000 0.000000000 18.372760000 0.000000000 0.000000000 0.054428404
length of vectors
4.737270000 4.737270000 18.372760000 0.211092042 0.211092042 0.054428404
position of ions in fractional coordinates (direct lattice)
0.325390180 0.533260200 0.388820240
0.342256520 0.526563930 0.565918390
0.845816330 0.021619590 0.499059290
0.207341170 0.055437340 0.102633340
0.706827200 0.550726710 0.031510400
0.695602590 0.570084100 0.206988500
0.544111360 0.727526560 0.484760100
0.056813620 0.845730910 0.410931700
0.052171010 0.810347270 0.590980630
0.626918940 0.230164640 0.585546590
0.624332620 0.217232820 0.403399850
0.134622530 0.330445320 0.484436650
0.910541580 0.358548130 0.114923370
0.414576360 0.263796020 0.010325980
0.430499810 0.236485200 0.192672730
0.496738950 0.745585070 0.113349420
0.004069150 0.854600480 0.190340010
0.986841750 0.848972490 0.010671980
0.582394860 0.695822800 0.307364340
0.079385720 0.345929850 0.306909870
0.213072840 0.238347940 0.274545800
0.763105150 0.241148680 0.364886760
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 5 5 3
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.042218408 0.000000000 0.000000000 0.200000000 0.000000000 0.000000000
0.000000000 0.042218408 0.000000000 0.000000000 0.200000000 0.000000000
0.000000000 0.000000000 0.018142801 0.000000000 0.000000000 0.333333333
Length of vectors
0.042218408 0.042218408 0.018142801
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 38 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.200000 0.000000 0.000000 2.000000
0.000000 0.200000 0.000000 2.000000
0.400000 0.000000 0.000000 2.000000
0.000000 0.400000 0.000000 2.000000
0.200000 0.200000 0.000000 2.000000
-0.200000 0.200000 0.000000 2.000000
0.400000 0.200000 0.000000 2.000000
-0.200000 0.400000 0.000000 2.000000
-0.400000 0.200000 0.000000 2.000000
0.200000 0.400000 0.000000 2.000000
0.400000 0.400000 0.000000 2.000000
-0.400000 0.400000 0.000000 2.000000
0.000000 0.000000 0.333333 2.000000
0.200000 0.000000 0.333333 2.000000
0.000000 0.200000 0.333333 2.000000
-0.200000 0.000000 0.333333 2.000000
0.000000 -0.200000 0.333333 2.000000
0.400000 0.000000 0.333333 2.000000
0.000000 0.400000 0.333333 2.000000
-0.400000 0.000000 0.333333 2.000000
0.000000 -0.400000 0.333333 2.000000
0.200000 0.200000 0.333333 2.000000
-0.200000 0.200000 0.333333 2.000000
-0.200000 -0.200000 0.333333 2.000000
0.200000 -0.200000 0.333333 2.000000
0.400000 0.200000 0.333333 2.000000
-0.200000 0.400000 0.333333 2.000000
-0.400000 -0.200000 0.333333 2.000000
0.200000 -0.400000 0.333333 2.000000
-0.400000 0.200000 -0.333333 2.000000
0.200000 0.400000 -0.333333 2.000000
0.400000 -0.200000 -0.333333 2.000000
-0.200000 -0.400000 -0.333333 2.000000
0.400000 0.400000 0.333333 2.000000
-0.400000 0.400000 0.333333 2.000000
-0.400000 -0.400000 0.333333 2.000000
0.400000 -0.400000 0.333333 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.042218 0.000000 0.000000 2.000000
0.000000 0.042218 0.000000 2.000000
0.084437 0.000000 0.000000 2.000000
0.000000 0.084437 0.000000 2.000000
0.042218 0.042218 0.000000 2.000000
-0.042218 0.042218 0.000000 2.000000
0.084437 0.042218 0.000000 2.000000
-0.042218 0.084437 0.000000 2.000000
-0.084437 0.042218 0.000000 2.000000
0.042218 0.084437 0.000000 2.000000
0.084437 0.084437 0.000000 2.000000
-0.084437 0.084437 0.000000 2.000000
0.000000 0.000000 0.018143 2.000000
0.042218 0.000000 0.018143 2.000000
0.000000 0.042218 0.018143 2.000000
-0.042218 0.000000 0.018143 2.000000
0.000000 -0.042218 0.018143 2.000000
0.084437 0.000000 0.018143 2.000000
0.000000 0.084437 0.018143 2.000000
-0.084437 0.000000 0.018143 2.000000
0.000000 -0.084437 0.018143 2.000000
0.042218 0.042218 0.018143 2.000000
-0.042218 0.042218 0.018143 2.000000
-0.042218 -0.042218 0.018143 2.000000
0.042218 -0.042218 0.018143 2.000000
0.084437 0.042218 0.018143 2.000000
-0.042218 0.084437 0.018143 2.000000
-0.084437 -0.042218 0.018143 2.000000
0.042218 -0.084437 0.018143 2.000000
-0.084437 0.042218 -0.018143 2.000000
0.042218 0.084437 -0.018143 2.000000
0.084437 -0.042218 -0.018143 2.000000
-0.042218 -0.084437 -0.018143 2.000000
0.084437 0.084437 0.018143 2.000000
-0.084437 0.084437 0.018143 2.000000
-0.084437 -0.084437 0.018143 2.000000
0.084437 -0.084437 0.018143 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 38 k-points in BZ NKDIM = 38 number of bands NBANDS= 102
number of dos NEDOS = 301 number of ions NIONS = 22
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 51840
max r-space proj IRMAX = 1435 max aug-charges IRDMAX= 5814
dimension x,y,z NGX = 24 NGY = 24 NGZ = 90
dimension x,y,z NGXF= 48 NGYF= 48 NGZF= 180
support grid NGXF= 48 NGYF= 48 NGZF= 180
ions per type = 6 14 2
NGX,Y,Z is equivalent to a cutoff of 8.42, 8.42, 8.14 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.84, 16.84, 16.29 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 7.73 7.73 29.96*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 190; 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= -0.513E-27a.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 = 118.71 16.00 1.00
Ionic Valenz
ZVAL = 14.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.41 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 170.0000 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 = 0.25E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 18.74 126.47
Fermi-wavevector in a.u.,A,eV,Ry = 1.218468 2.302571 20.200095 1.484665
Thomas-Fermi vector in A = 2.353754
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 17
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 : 412.32
direct lattice vectors reciprocal lattice vectors
4.737270000 0.000000000 0.000000000 0.211092042 0.000000000 0.000000000
0.000000000 4.737270000 0.000000000 0.000000000 0.211092042 0.000000000
0.000000000 0.000000000 18.372760000 0.000000000 0.000000000 0.054428404
length of vectors
4.737270000 4.737270000 18.372760000 0.211092042 0.211092042 0.054428404
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.013
0.04221841 0.00000000 0.00000000 0.027
0.00000000 0.04221841 0.00000000 0.027
0.08443682 0.00000000 0.00000000 0.027
0.00000000 0.08443682 0.00000000 0.027
0.04221841 0.04221841 0.00000000 0.027
-0.04221841 0.04221841 0.00000000 0.027
0.08443682 0.04221841 0.00000000 0.027
-0.04221841 0.08443682 0.00000000 0.027
-0.08443682 0.04221841 0.00000000 0.027
0.04221841 0.08443682 0.00000000 0.027
0.08443682 0.08443682 0.00000000 0.027
-0.08443682 0.08443682 0.00000000 0.027
0.00000000 0.00000000 0.01814280 0.027
0.04221841 0.00000000 0.01814280 0.027
0.00000000 0.04221841 0.01814280 0.027
-0.04221841 0.00000000 0.01814280 0.027
0.00000000 -0.04221841 0.01814280 0.027
0.08443682 0.00000000 0.01814280 0.027
0.00000000 0.08443682 0.01814280 0.027
-0.08443682 0.00000000 0.01814280 0.027
0.00000000 -0.08443682 0.01814280 0.027
0.04221841 0.04221841 0.01814280 0.027
-0.04221841 0.04221841 0.01814280 0.027
-0.04221841 -0.04221841 0.01814280 0.027
0.04221841 -0.04221841 0.01814280 0.027
0.08443682 0.04221841 0.01814280 0.027
-0.04221841 0.08443682 0.01814280 0.027
-0.08443682 -0.04221841 0.01814280 0.027
0.04221841 -0.08443682 0.01814280 0.027
-0.08443682 0.04221841 -0.01814280 0.027
0.04221841 0.08443682 -0.01814280 0.027
0.08443682 -0.04221841 -0.01814280 0.027
-0.04221841 -0.08443682 -0.01814280 0.027
0.08443682 0.08443682 0.01814280 0.027
-0.08443682 0.08443682 0.01814280 0.027
-0.08443682 -0.08443682 0.01814280 0.027
0.08443682 -0.08443682 0.01814280 0.027
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.013
0.20000000 0.00000000 0.00000000 0.027
0.00000000 0.20000000 0.00000000 0.027
0.40000000 0.00000000 0.00000000 0.027
0.00000000 0.40000000 0.00000000 0.027
0.20000000 0.20000000 0.00000000 0.027
-0.20000000 0.20000000 0.00000000 0.027
0.40000000 0.20000000 0.00000000 0.027
-0.20000000 0.40000000 0.00000000 0.027
-0.40000000 0.20000000 0.00000000 0.027
0.20000000 0.40000000 0.00000000 0.027
0.40000000 0.40000000 0.00000000 0.027
-0.40000000 0.40000000 0.00000000 0.027
0.00000000 0.00000000 0.33333333 0.027
0.20000000 0.00000000 0.33333333 0.027
0.00000000 0.20000000 0.33333333 0.027
-0.20000000 0.00000000 0.33333333 0.027
0.00000000 -0.20000000 0.33333333 0.027
0.40000000 0.00000000 0.33333333 0.027
0.00000000 0.40000000 0.33333333 0.027
-0.40000000 0.00000000 0.33333333 0.027
0.00000000 -0.40000000 0.33333333 0.027
0.20000000 0.20000000 0.33333333 0.027
-0.20000000 0.20000000 0.33333333 0.027
-0.20000000 -0.20000000 0.33333333 0.027
0.20000000 -0.20000000 0.33333333 0.027
0.40000000 0.20000000 0.33333333 0.027
-0.20000000 0.40000000 0.33333333 0.027
-0.40000000 -0.20000000 0.33333333 0.027
0.20000000 -0.40000000 0.33333333 0.027
-0.40000000 0.20000000 -0.33333333 0.027
0.20000000 0.40000000 -0.33333333 0.027
0.40000000 -0.20000000 -0.33333333 0.027
-0.20000000 -0.40000000 -0.33333333 0.027
0.40000000 0.40000000 0.33333333 0.027
-0.40000000 0.40000000 0.33333333 0.027
-0.40000000 -0.40000000 0.33333333 0.027
0.40000000 -0.40000000 0.33333333 0.027
position of ions in fractional coordinates (direct lattice)
0.32539018 0.53326020 0.38882024
0.34225652 0.52656393 0.56591839
0.84581633 0.02161959 0.49905929
0.20734117 0.05543734 0.10263334
0.70682720 0.55072671 0.03151040
0.69560259 0.57008410 0.20698850
0.54411136 0.72752656 0.48476010
0.05681362 0.84573091 0.41093170
0.05217101 0.81034727 0.59098063
0.62691894 0.23016464 0.58554659
0.62433262 0.21723282 0.40339985
0.13462253 0.33044532 0.48443665
0.91054158 0.35854813 0.11492337
0.41457636 0.26379602 0.01032598
0.43049981 0.23648520 0.19267273
0.49673895 0.74558507 0.11334942
0.00406915 0.85460048 0.19034001
0.98684175 0.84897249 0.01067198
0.58239486 0.69582280 0.30736434
0.07938572 0.34592985 0.30690987
0.21307284 0.23834794 0.27454580
0.76310515 0.24114868 0.36488676
position of ions in cartesian coordinates (Angst):
1.54146114 2.52619755 7.14370095
1.62136154 2.49447551 10.39748276
4.00686033 0.10241784 9.16909656
0.98223110 0.26262165 1.88565772
3.34843129 2.60894112 0.57893302
3.29525728 2.70064230 3.80295003
2.57760242 3.44648975 8.90638097
0.26914146 4.00645567 7.54994950
0.24714816 3.83883381 10.85794528
2.96988429 1.09035204 10.75810697
2.95763219 1.02909052 7.41156863
0.63774327 1.56540870 8.90043831
4.31348131 1.69853930 2.11145950
1.96396015 1.24967297 0.18971675
2.03939383 1.12029424 3.53992983
2.35318653 3.53203778 2.08254169
0.01927666 4.04847322 3.49707132
4.67493582 4.02181191 0.19607373
2.75896170 3.29630048 5.64713125
0.37607159 1.63876310 5.63878138
1.00938357 1.12911855 5.04416409
3.61503513 1.14238641 6.70397687
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 7491
k-point 2 : 0.2000 0.0000 0.0000 plane waves: 7487
k-point 3 : 0.0000 0.2000 0.0000 plane waves: 7487
k-point 4 : 0.4000 0.0000 0.0000 plane waves: 7508
k-point 5 : 0.0000 0.4000 0.0000 plane waves: 7508
k-point 6 : 0.2000 0.2000 0.0000 plane waves: 7473
k-point 7 : -0.2000 0.2000 0.0000 plane waves: 7473
k-point 8 : 0.4000 0.2000 0.0000 plane waves: 7529
k-point 9 : -0.2000 0.4000 0.0000 plane waves: 7529
k-point 10 : -0.4000 0.2000 0.0000 plane waves: 7529
k-point 11 : 0.2000 0.4000 0.0000 plane waves: 7529
k-point 12 : 0.4000 0.4000 0.0000 plane waves: 7445
k-point 13 : -0.4000 0.4000 0.0000 plane waves: 7445
k-point 14 : 0.0000 0.0000 0.3333 plane waves: 7516
k-point 15 : 0.2000 0.0000 0.3333 plane waves: 7494
k-point 16 : 0.0000 0.2000 0.3333 plane waves: 7494
k-point 17 : -0.2000 0.0000 0.3333 plane waves: 7494
k-point 18 : 0.0000-0.2000 0.3333 plane waves: 7494
k-point 19 : 0.4000 0.0000 0.3333 plane waves: 7515
k-point 20 : 0.0000 0.4000 0.3333 plane waves: 7515
k-point 21 : -0.4000 0.0000 0.3333 plane waves: 7515
k-point 22 : 0.0000-0.4000 0.3333 plane waves: 7515
k-point 23 : 0.2000 0.2000 0.3333 plane waves: 7481
k-point 24 : -0.2000 0.2000 0.3333 plane waves: 7481
k-point 25 : -0.2000-0.2000 0.3333 plane waves: 7481
k-point 26 : 0.2000-0.2000 0.3333 plane waves: 7481
k-point 27 : 0.4000 0.2000 0.3333 plane waves: 7496
k-point 28 : -0.2000 0.4000 0.3333 plane waves: 7496
k-point 29 : -0.4000-0.2000 0.3333 plane waves: 7496
k-point 30 : 0.2000-0.4000 0.3333 plane waves: 7496
k-point 31 : -0.4000 0.2000-0.3333 plane waves: 7496
k-point 32 : 0.2000 0.4000-0.3333 plane waves: 7496
k-point 33 : 0.4000-0.2000-0.3333 plane waves: 7496
k-point 34 : -0.2000-0.4000-0.3333 plane waves: 7496
k-point 35 : 0.4000 0.4000 0.3333 plane waves: 7473
k-point 36 : -0.4000 0.4000 0.3333 plane waves: 7473
k-point 37 : -0.4000-0.4000 0.3333 plane waves: 7473
k-point 38 : 0.4000-0.4000 0.3333 plane waves: 7473
maximum and minimum number of plane-waves per node : 7529 7445
maximum number of plane-waves: 7529
maximum index in each direction:
IXMAX= 8 IYMAX= 8 IZMAX= 30
IXMIN= -8 IYMIN= -8 IZMIN= -30
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 36 to avoid them
WARNING: aliasing errors must be expected set NGY to 36 to avoid them
WARNING: aliasing errors must be expected set NGZ to 126 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 296881. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3219. kBytes
fftplans : 7234. kBytes
grid : 15464. kBytes
one-center: 342. kBytes
wavefun : 240622. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 15 NGY = 15 NGZ = 59
(NGX = 48 NGY = 48 NGZ =180)
gives a total of 13275 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 170.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1358
Maximum index for augmentation-charges 2736 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.238
Maximum number of real-space cells 4x 4x 1
Maximum number of reciprocal cells 2x 2x 6
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 8076
total energy-change (2. order) : 0.2554046E+04 (-0.6601729E+04)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 6953.33795203
-Hartree energ DENC = -23312.43557591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.68083420
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00141294
eigenvalues EBANDS = 658.20922846
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2554.04612313 eV
energy without entropy = 2554.04753607 energy(sigma->0) = 2554.04659411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 8792
total energy-change (2. order) :-0.2171875E+04 (-0.2094680E+04)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 6953.33795203
-Hartree energ DENC = -23312.43557591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.68083420
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00424039
eigenvalues EBANDS = -1513.67178129
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 382.17076672 eV
energy without entropy = 382.16652632 energy(sigma->0) = 382.16935325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 8668
total energy-change (2. order) :-0.4806666E+03 (-0.4701724E+03)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 6953.33795203
-Hartree energ DENC = -23312.43557591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.68083420
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00653776
eigenvalues EBANDS = -1994.34067702
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.49583165 eV
energy without entropy = -98.50236941 energy(sigma->0) = -98.49801090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 9056
total energy-change (2. order) :-0.4236051E+02 (-0.4145465E+02)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 6953.33795203
-Hartree energ DENC = -23312.43557591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.68083420
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.03632415
eigenvalues EBANDS = -2036.65832128
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.85633781 eV
energy without entropy = -140.82001367 energy(sigma->0) = -140.84422976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 9248
total energy-change (2. order) :-0.1695577E+01 (-0.1685117E+01)
number of electron 169.9999894 magnetization
augmentation part 56.8131899 magnetization
Broyden mixing:
rms(total) = 0.26800E+01 rms(broyden)= 0.26777E+01
rms(prec ) = 0.29877E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 6953.33795203
-Hartree energ DENC = -23312.43557591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.68083420
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.03532880
eigenvalues EBANDS = -2038.35489332
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.55191450 eV
energy without entropy = -142.51658570 energy(sigma->0) = -142.54013824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 12304
total energy-change (2. order) : 0.1981797E+02 (-0.8168929E+01)
number of electron 169.9999897 magnetization
augmentation part 54.1710324 magnetization
Broyden mixing:
rms(total) = 0.12198E+01 rms(broyden)= 0.12164E+01
rms(prec ) = 0.13768E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8752
0.8752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 6953.33795203
-Hartree energ DENC = -23496.38341079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.92642325
PAW double counting = 16390.76234739 -16623.21484204
entropy T*S EENTRO = 0.00378976
eigenvalues EBANDS = -1864.00670342
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.73394673 eV
energy without entropy = -122.73773648 energy(sigma->0) = -122.73520998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 12216
total energy-change (2. order) :-0.2983073E+01 (-0.6255600E+01)
number of electron 169.9999879 magnetization
augmentation part 54.0991390 magnetization
Broyden mixing:
rms(total) = 0.13325E+01 rms(broyden)= 0.13290E+01
rms(prec ) = 0.15760E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6596
0.8867 0.4325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 6953.33795203
-Hartree energ DENC = -23484.67900235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.82132501
PAW double counting = 17724.70211663 -17959.67930844
entropy T*S EENTRO = -0.01536117
eigenvalues EBANDS = -1876.04523847
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.71701969 eV
energy without entropy = -125.70165851 energy(sigma->0) = -125.71189929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 11660
total energy-change (2. order) : 0.2561358E+01 (-0.1729953E+01)
number of electron 169.9999910 magnetization
augmentation part 54.1886463 magnetization
Broyden mixing:
rms(total) = 0.10017E+01 rms(broyden)= 0.99905E+00
rms(prec ) = 0.12198E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5797
0.8897 0.4247 0.4247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 6953.33795203
-Hartree energ DENC = -23480.67456946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.58833928
PAW double counting = 18158.20360581 -18394.92103434
entropy T*S EENTRO = -0.00380775
eigenvalues EBANDS = -1875.52664483
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.15566216 eV
energy without entropy = -123.15185442 energy(sigma->0) = -123.15439291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 11448
total energy-change (2. order) : 0.5544803E+00 (-0.1437869E+01)
number of electron 169.9999896 magnetization
augmentation part 54.1823593 magnetization
Broyden mixing:
rms(total) = 0.70895E+00 rms(broyden)= 0.70499E+00
rms(prec ) = 0.82348E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6690
1.0347 1.0347 0.3033 0.3033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 6953.33795203
-Hartree energ DENC = -23491.01232260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.49696616
PAW double counting = 18391.27306048 -18628.84477211
entropy T*S EENTRO = -0.03440058
eigenvalues EBANDS = -1863.65816235
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.60118187 eV
energy without entropy = -122.56678130 energy(sigma->0) = -122.58971501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 10778
total energy-change (2. order) :-0.4971912E+00 (-0.1271225E+01)
number of electron 169.9999907 magnetization
augmentation part 54.2150372 magnetization
Broyden mixing:
rms(total) = 0.98919E+00 rms(broyden)= 0.98658E+00
rms(prec ) = 0.12219E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7680
1.8937 1.0973 0.3076 0.3076 0.2338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 6953.33795203
-Hartree energ DENC = -23486.20437567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.28150292
PAW double counting = 18817.66942561 -19057.14084523
entropy T*S EENTRO = -0.02338385
eigenvalues EBANDS = -1866.85914598
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.09837307 eV
energy without entropy = -123.07498922 energy(sigma->0) = -123.09057846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 11848
total energy-change (2. order) : 0.2350503E+00 (-0.1435472E+01)
number of electron 169.9999890 magnetization
augmentation part 54.2523705 magnetization
Broyden mixing:
rms(total) = 0.70655E+00 rms(broyden)= 0.70230E+00
rms(prec ) = 0.91688E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7601
2.1220 0.9886 0.6620 0.2833 0.2833 0.2211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 6953.33795203
-Hartree energ DENC = -23484.90113288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.14222463
PAW double counting = 19570.62074566 -19813.30736357
entropy T*S EENTRO = -0.02519137
eigenvalues EBANDS = -1864.57105433
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.86332273 eV
energy without entropy = -122.83813136 energy(sigma->0) = -122.85492561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 12584
total energy-change (2. order) : 0.3529227E+00 (-0.4295498E+00)
number of electron 169.9999897 magnetization
augmentation part 54.2111961 magnetization
Broyden mixing:
rms(total) = 0.63062E+00 rms(broyden)= 0.62740E+00
rms(prec ) = 0.87760E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7031
2.1993 0.9484 0.7018 0.2954 0.2954 0.3025 0.1791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 6953.33795203
-Hartree energ DENC = -23489.81703833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.37212817
PAW double counting = 19725.47403675 -19968.42527167
entropy T*S EENTRO = -0.01682928
eigenvalues EBANDS = -1859.27587483
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.51040007 eV
energy without entropy = -122.49357079 energy(sigma->0) = -122.50479031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 11146
total energy-change (2. order) : 0.1341526E+00 (-0.9612550E-01)
number of electron 169.9999900 magnetization
augmentation part 54.1957243 magnetization
Broyden mixing:
rms(total) = 0.55911E+00 rms(broyden)= 0.55870E+00
rms(prec ) = 0.71670E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6987
2.3013 0.9811 0.6704 0.6704 0.2833 0.2833 0.2189 0.1811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 6953.33795203
-Hartree energ DENC = -23494.62187614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.45262167
PAW double counting = 19774.21567450 -20017.28723392
entropy T*S EENTRO = -0.01334931
eigenvalues EBANDS = -1854.30053340
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.37624748 eV
energy without entropy = -122.36289817 energy(sigma->0) = -122.37179771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 12136
total energy-change (2. order) : 0.1037116E+00 (-0.2102462E+00)
number of electron 169.9999896 magnetization
augmentation part 54.1809686 magnetization
Broyden mixing:
rms(total) = 0.20715E+00 rms(broyden)= 0.20175E+00
rms(prec ) = 0.28600E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6998
2.2954 1.0189 0.8424 0.8424 0.2915 0.2915 0.2837 0.2162 0.2162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 6953.33795203
-Hartree energ DENC = -23494.74013374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.51612779
PAW double counting = 19832.14515124 -20075.50534560
entropy T*S EENTRO = -0.03556306
eigenvalues EBANDS = -1853.83122161
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.27253588 eV
energy without entropy = -122.23697281 energy(sigma->0) = -122.26068152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 8568
total energy-change (2. order) :-0.5451726E-01 (-0.1923538E-01)
number of electron 169.9999894 magnetization
augmentation part 54.1732811 magnetization
Broyden mixing:
rms(total) = 0.30647E+00 rms(broyden)= 0.30591E+00
rms(prec ) = 0.43433E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6640
2.2853 1.0255 0.9024 0.9024 0.2881 0.2881 0.3528 0.2214 0.2214 0.1529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 6953.33795203
-Hartree energ DENC = -23496.22991224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.55639575
PAW double counting = 19830.37785887 -20073.83965297
entropy T*S EENTRO = -0.03491470
eigenvalues EBANDS = -1852.33527696
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.32705313 eV
energy without entropy = -122.29213843 energy(sigma->0) = -122.31541490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 11536
total energy-change (2. order) : 0.4025708E-01 (-0.1032266E-01)
number of electron 169.9999895 magnetization
augmentation part 54.1693537 magnetization
Broyden mixing:
rms(total) = 0.20954E+00 rms(broyden)= 0.20936E+00
rms(prec ) = 0.28578E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7019
2.3262 1.2494 0.8397 0.8397 0.8460 0.4971 0.2845 0.2845 0.2128 0.1979
0.1435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 6953.33795203
-Hartree energ DENC = -23498.12103022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.57907973
PAW double counting = 19827.02575166 -20070.52863462
entropy T*S EENTRO = -0.04074305
eigenvalues EBANDS = -1850.37966868
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.28679605 eV
energy without entropy = -122.24605300 energy(sigma->0) = -122.27321504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 13352
total energy-change (2. order) : 0.2162821E-01 (-0.1821988E-01)
number of electron 169.9999896 magnetization
augmentation part 54.1591476 magnetization
Broyden mixing:
rms(total) = 0.69405E-01 rms(broyden)= 0.67138E-01
rms(prec ) = 0.91800E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7334
2.3498 1.7023 0.9788 0.8749 0.8749 0.4497 0.4497 0.2842 0.2842 0.2126
0.1985 0.1415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 6953.33795203
-Hartree energ DENC = -23500.79322707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.61883062
PAW double counting = 19830.48901303 -20074.17459723
entropy T*S EENTRO = -0.03518337
eigenvalues EBANDS = -1847.54845294
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.26516784 eV
energy without entropy = -122.22998447 energy(sigma->0) = -122.25344005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 8632
total energy-change (2. order) :-0.1106415E-01 (-0.3286061E-02)
number of electron 169.9999897 magnetization
augmentation part 54.1581158 magnetization
Broyden mixing:
rms(total) = 0.14600E+00 rms(broyden)= 0.14564E+00
rms(prec ) = 0.19772E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7194
2.3189 1.7956 0.9598 0.9598 0.6673 0.5607 0.5607 0.4084 0.2844 0.2844
0.2101 0.2008 0.1413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 6953.33795203
-Hartree energ DENC = -23502.19546784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.62117530
PAW double counting = 19827.96714148 -20071.77090428
entropy T*S EENTRO = -0.03033217
eigenvalues EBANDS = -1846.04629361
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.27623200 eV
energy without entropy = -122.24589983 energy(sigma->0) = -122.26612127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 11592
total energy-change (2. order) : 0.9147605E-02 (-0.6419467E-02)
number of electron 169.9999897 magnetization
augmentation part 54.1637204 magnetization
Broyden mixing:
rms(total) = 0.33190E-01 rms(broyden)= 0.31614E-01
rms(prec ) = 0.42666E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7501
2.2592 2.2592 0.9210 0.9210 0.7979 0.7979 0.5496 0.5496 0.2843 0.2843
0.3242 0.2104 0.2007 0.1414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 6953.33795203
-Hartree energ DENC = -23502.30150760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.60117601
PAW double counting = 19825.74175411 -20069.61386872
entropy T*S EENTRO = -0.03832512
eigenvalues EBANDS = -1845.83476220
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.26708439 eV
energy without entropy = -122.22875927 energy(sigma->0) = -122.25430935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 10224
total energy-change (2. order) :-0.1681307E-02 (-0.8604489E-03)
number of electron 169.9999896 magnetization
augmentation part 54.1649741 magnetization
Broyden mixing:
rms(total) = 0.22526E-01 rms(broyden)= 0.22429E-01
rms(prec ) = 0.28845E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7679
2.3145 2.3145 0.9503 0.9503 0.9974 0.9974 0.5064 0.5064 0.5174 0.2843
0.2843 0.3429 0.2007 0.2103 0.1414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 6953.33795203
-Hartree energ DENC = -23503.73460603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.60333797
PAW double counting = 19823.62453985 -20067.54350629
entropy T*S EENTRO = -0.03708974
eigenvalues EBANDS = -1844.35989057
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.26876570 eV
energy without entropy = -122.23167595 energy(sigma->0) = -122.25640245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 9352
total energy-change (2. order) :-0.1497466E-03 (-0.2413273E-03)
number of electron 169.9999896 magnetization
augmentation part 54.1644558 magnetization
Broyden mixing:
rms(total) = 0.13978E-01 rms(broyden)= 0.13864E-01
rms(prec ) = 0.19238E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7823
2.5263 1.9748 1.4765 1.0248 1.0248 0.7904 0.7904 0.5063 0.5063 0.2843
0.2843 0.4211 0.3547 0.2103 0.2007 0.1414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 6953.33795203
-Hartree energ DENC = -23504.74334502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.61141489
PAW double counting = 19823.24807201 -20067.17982297
entropy T*S EENTRO = -0.03812537
eigenvalues EBANDS = -1843.34555811
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.26891544 eV
energy without entropy = -122.23079008 energy(sigma->0) = -122.25620699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 10080
total energy-change (2. order) :-0.1992341E-03 (-0.8071497E-04)
number of electron 169.9999897 magnetization
augmentation part 54.1636894 magnetization
Broyden mixing:
rms(total) = 0.10303E-01 rms(broyden)= 0.10264E-01
rms(prec ) = 0.12614E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8158
2.5664 2.1167 1.8092 1.0053 1.0053 0.8442 0.8442 0.7341 0.5065 0.5065
0.4644 0.2843 0.2843 0.3443 0.2103 0.2007 0.1414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 6953.33795203
-Hartree energ DENC = -23505.77642428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.62087097
PAW double counting = 19824.41374037 -20068.34420929
entropy T*S EENTRO = -0.03797969
eigenvalues EBANDS = -1842.32356188
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.26911468 eV
energy without entropy = -122.23113499 energy(sigma->0) = -122.25645478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 9794
total energy-change (2. order) :-0.3832934E-03 (-0.1110024E-03)
number of electron 169.9999896 magnetization
augmentation part 54.1642078 magnetization
Broyden mixing:
rms(total) = 0.12639E-01 rms(broyden)= 0.12556E-01
rms(prec ) = 0.17641E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8422
2.5214 2.5214 1.6574 1.1718 0.9533 0.9533 0.8290 0.8290 0.7367 0.5202
0.5202 0.4802 0.2843 0.2843 0.3448 0.2103 0.2007 0.1414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 6953.33795203
-Hartree energ DENC = -23506.83881590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.62301577
PAW double counting = 19822.32213472 -20066.25461154
entropy T*S EENTRO = -0.03794441
eigenvalues EBANDS = -1841.26172573
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.26949797 eV
energy without entropy = -122.23155356 energy(sigma->0) = -122.25684983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 8938
total energy-change (2. order) :-0.2247882E-03 (-0.4640495E-04)
number of electron 169.9999896 magnetization
augmentation part 54.1646526 magnetization
Broyden mixing:
rms(total) = 0.31301E-02 rms(broyden)= 0.30675E-02
rms(prec ) = 0.40525E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9011
3.1654 2.4752 1.8095 1.2916 1.1014 1.1014 0.8221 0.8221 0.9218 0.6325
0.5174 0.5174 0.4783 0.2843 0.2843 0.3445 0.2103 0.2007 0.1414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 6953.33795203
-Hartree energ DENC = -23507.69938346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.62467444
PAW double counting = 19820.33267922 -20064.25918337
entropy T*S EENTRO = -0.03767540
eigenvalues EBANDS = -1840.40928331
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.26972276 eV
energy without entropy = -122.23204736 energy(sigma->0) = -122.25716429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 6870
total energy-change (2. order) :-0.3391456E-03 (-0.1422669E-04)
number of electron 169.9999897 magnetization
augmentation part 54.1646658 magnetization
Broyden mixing:
rms(total) = 0.39016E-02 rms(broyden)= 0.38885E-02
rms(prec ) = 0.55123E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9087
3.3043 2.4827 1.8910 1.2664 1.2664 0.9958 0.9958 0.8215 0.8215 0.6936
0.6615 0.5167 0.5167 0.2843 0.2843 0.4752 0.3445 0.2103 0.2007 0.1414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 6953.33795203
-Hartree energ DENC = -23508.71900063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.63048247
PAW double counting = 19819.82308556 -20063.73815163
entropy T*S EENTRO = -0.03795259
eigenvalues EBANDS = -1839.40697421
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.27006191 eV
energy without entropy = -122.23210932 energy(sigma->0) = -122.25741104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 5880
total energy-change (2. order) :-0.5463071E-04 (-0.8580319E-05)
number of electron 169.9999896 magnetization
augmentation part 54.1643868 magnetization
Broyden mixing:
rms(total) = 0.20676E-02 rms(broyden)= 0.20352E-02
rms(prec ) = 0.27151E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0126
4.2420 2.5289 2.5289 1.5021 1.5021 1.0574 0.9557 0.9557 0.8258 0.8258
0.7291 0.6364 0.5166 0.5166 0.2843 0.2843 0.4766 0.3445 0.2103 0.2007
0.1414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 6953.33795203
-Hartree energ DENC = -23508.97792096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.63354615
PAW double counting = 19820.04610733 -20063.95418636
entropy T*S EENTRO = -0.03770173
eigenvalues EBANDS = -1839.15841008
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.27011654 eV
energy without entropy = -122.23241480 energy(sigma->0) = -122.25754929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 6474
total energy-change (2. order) :-0.1119536E-03 (-0.3576467E-05)
number of electron 169.9999896 magnetization
augmentation part 54.1641279 magnetization
Broyden mixing:
rms(total) = 0.10048E-02 rms(broyden)= 0.10010E-02
rms(prec ) = 0.12282E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0490
5.2634 2.4831 2.4831 1.7704 1.2598 1.2598 0.9952 0.9952 0.8164 0.8164
0.6895 0.6895 0.5168 0.5168 0.2843 0.2843 0.5793 0.4778 0.3445 0.2103
0.2007 0.1414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 6953.33795203
-Hartree energ DENC = -23509.44432471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.63643555
PAW double counting = 19820.80013948 -20064.70240825
entropy T*S EENTRO = -0.03766397
eigenvalues EBANDS = -1838.70085572
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.27022849 eV
energy without entropy = -122.23256452 energy(sigma->0) = -122.25767383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 5888
total energy-change (2. order) :-0.1271059E-04 (-0.7475988E-06)
number of electron 169.9999896 magnetization
augmentation part 54.1642858 magnetization
Broyden mixing:
rms(total) = 0.78843E-03 rms(broyden)= 0.78400E-03
rms(prec ) = 0.92468E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0732
5.5643 2.4257 2.3885 2.0204 1.3548 1.3548 0.9907 0.9907 0.8227 0.8227
0.8477 0.8477 0.6387 0.6387 0.5166 0.5166 0.2843 0.2843 0.4768 0.3445
0.2103 0.2007 0.1414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 6953.33795203
-Hartree energ DENC = -23509.53045748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.63566252
PAW double counting = 19820.66425026 -20064.56672569
entropy T*S EENTRO = -0.03773035
eigenvalues EBANDS = -1838.61368960
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.27024120 eV
energy without entropy = -122.23251085 energy(sigma->0) = -122.25766442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 5190
total energy-change (2. order) :-0.4332294E-05 (-0.6990845E-06)
number of electron 169.9999896 magnetization
augmentation part 54.1642858 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 6953.33795203
-Hartree energ DENC = -23509.55494992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.63512748
PAW double counting = 19820.71131311 -20064.61301075
entropy T*S EENTRO = -0.03770503
eigenvalues EBANDS = -1838.58946955
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.27024553 eV
energy without entropy = -122.23254050 energy(sigma->0) = -122.25767719
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201
(the norm of the test charge is 1.0000)
1-105.2309 2-105.6147 3-105.2933 4-105.2317 5-105.6702
6-105.3611 7 -73.9316 8 -73.4766 9 -73.4622 10 -73.4772
11 -73.9587 12 -73.9260 13 -74.0747 14 -73.5100 15 -73.3677
16 -74.0611 17 -73.3558 18 -73.4559 19 -73.3435 20 -73.8074
21 -36.9182 22 -37.6303
E-fermi : 0.1898 XC(G=0): -7.6038 alpha+bet : -7.9360
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.7346 2.00000
2 -20.7088 2.00000
3 -20.6135 2.00000
4 -20.5649 2.00000
5 -20.2650 2.00000
6 -20.2296 2.00000
7 -20.2079 2.00000
8 -20.1600 2.00000
9 -20.1053 2.00000
10 -20.0750 2.00000
11 -20.0669 2.00000
12 -20.0097 2.00000
13 -19.9906 2.00000
14 -19.9729 2.00000
15 -19.9650 2.00000
16 -19.9216 2.00000
17 -19.9168 2.00000
18 -19.9076 2.00000
19 -19.8593 2.00000
20 -19.7530 2.00000
21 -19.7034 2.00000
22 -19.6910 2.00000
23 -19.6640 2.00000
24 -19.6340 2.00000
25 -19.6267 2.00000
26 -19.6221 2.00000
27 -19.6047 2.00000
28 -19.6025 2.00000
29 -19.5921 2.00000
30 -19.5909 2.00000
31 -18.2458 2.00000
32 -17.8386 2.00000
33 -17.3603 2.00000
34 -17.0077 2.00000
35 -16.3669 2.00000
36 -16.2504 2.00000
37 -15.9025 2.00000
38 -15.8577 2.00000
39 -15.8005 2.00000
40 -15.5339 2.00000
41 -15.3836 2.00000
42 -15.2947 2.00000
43 -14.9280 2.00000
44 -14.7651 2.00000
45 -7.5690 2.00000
46 -7.4165 2.00000
47 -6.2206 2.00000
48 -5.7612 2.00000
49 -5.3638 2.00000
50 -4.3964 2.00000
51 -3.8534 2.00000
52 -3.4035 2.00000
53 -3.3566 2.00000
54 -3.3058 2.00000
55 -3.2072 2.00000
56 -3.1325 2.00000
57 -2.9992 2.00000
58 -2.9360 2.00000
59 -2.7492 2.00000
60 -2.5204 2.00000
61 -2.3486 2.00000
62 -2.2928 2.00000
63 -2.1929 2.00000
64 -2.1199 2.00000
65 -2.0130 2.00000
66 -1.8148 2.00000
67 -1.5588 2.00000
68 -1.5256 2.00000
69 -1.4474 2.00000
70 -1.2623 2.00000
71 -1.1441 2.00000
72 -0.8204 2.00000
73 -0.6935 2.00000
74 -0.6760 2.00000
75 -0.5580 2.00000
76 -0.5247 2.00001
77 -0.4585 2.00005
78 -0.3535 2.00084
79 -0.2316 2.01115
80 -0.2044 2.01756
81 -0.1431 2.04027
82 -0.0364 2.06784
83 0.0250 1.99172
84 0.0437 1.94003
85 0.1864 1.02883
86 0.2486 0.52518
87 1.1962 -0.00000
88 1.5318 -0.00000
89 3.1923 -0.00000
90 4.3273 -0.00000
91 5.3936 -0.00000
92 5.7198 0.00000
93 5.8466 0.00000
94 6.3683 0.00000
95 6.5198 0.00000
96 7.4081 0.00000
97 7.6118 0.00000
98 7.7480 0.00000
99 7.8685 0.00000
100 8.3132 0.00000
101 8.6961 0.00000
102 8.9508 0.00000
k-point 2 : 0.2000 0.0000 0.0000
band No. band energies occupation
1 -20.7500 2.00000
2 -20.7220 2.00000
3 -20.6191 2.00000
4 -20.5733 2.00000
5 -20.2830 2.00000
6 -20.2627 2.00000
7 -20.2061 2.00000
8 -20.1581 2.00000
9 -20.1028 2.00000
10 -20.0591 2.00000
11 -20.0351 2.00000
12 -20.0239 2.00000
13 -20.0046 2.00000
14 -19.9713 2.00000
15 -19.9319 2.00000
16 -19.9189 2.00000
17 -19.8987 2.00000
18 -19.8657 2.00000
19 -19.8446 2.00000
20 -19.7518 2.00000
21 -19.7030 2.00000
22 -19.6934 2.00000
23 -19.6650 2.00000
24 -19.6336 2.00000
25 -19.6295 2.00000
26 -19.6225 2.00000
27 -19.6062 2.00000
28 -19.6044 2.00000
29 -19.5925 2.00000
30 -19.5914 2.00000
31 -18.1697 2.00000
32 -17.7973 2.00000
33 -17.3438 2.00000
34 -17.1103 2.00000
35 -16.4115 2.00000
36 -16.2518 2.00000
37 -15.9628 2.00000
38 -15.9037 2.00000
39 -15.7531 2.00000
40 -15.5760 2.00000
41 -15.4201 2.00000
42 -15.1703 2.00000
43 -14.9576 2.00000
44 -14.7828 2.00000
45 -7.3039 2.00000
46 -7.1563 2.00000
47 -6.2263 2.00000
48 -5.7716 2.00000
49 -5.2698 2.00000
50 -4.5550 2.00000
51 -4.1317 2.00000
52 -4.0117 2.00000
53 -3.9328 2.00000
54 -3.6517 2.00000
55 -3.5488 2.00000
56 -3.2594 2.00000
57 -2.9252 2.00000
58 -2.8474 2.00000
59 -2.6890 2.00000
60 -2.6027 2.00000
61 -2.3265 2.00000
62 -2.2535 2.00000
63 -2.0636 2.00000
64 -1.9883 2.00000
65 -1.8945 2.00000
66 -1.7267 2.00000
67 -1.5426 2.00000
68 -1.4130 2.00000
69 -1.2811 2.00000
70 -1.0820 2.00000
71 -0.9656 2.00000
72 -0.7980 2.00000
73 -0.7273 2.00000
74 -0.6359 2.00000
75 -0.5935 2.00000
76 -0.5274 2.00000
77 -0.4580 2.00005
78 -0.3732 2.00051
79 -0.2729 2.00512
80 -0.2364 2.01025
81 -0.1705 2.02878
82 -0.0702 2.06934
83 0.0325 1.97299
84 0.0547 1.90181
85 0.1544 1.29429
86 0.2164 0.77710
87 1.9193 -0.00000
88 2.1026 -0.00000
89 3.5335 -0.00000
90 4.4351 -0.00000
91 5.4031 -0.00000
92 5.6482 0.00000
93 5.9229 0.00000
94 6.3092 0.00000
95 6.7584 0.00000
96 7.4517 0.00000
97 7.7213 0.00000
98 7.8224 0.00000
99 7.9705 0.00000
100 8.4130 0.00000
101 8.5407 0.00000
102 8.9868 0.00000
k-point 3 : 0.0000 0.2000 0.0000
band No. band energies occupation
1 -20.7492 2.00000
2 -20.7211 2.00000
3 -20.6190 2.00000
4 -20.5731 2.00000
5 -20.2830 2.00000
6 -20.2599 2.00000
7 -20.2056 2.00000
8 -20.1579 2.00000
9 -20.1080 2.00000
10 -20.0594 2.00000
11 -20.0341 2.00000
12 -20.0208 2.00000
13 -20.0002 2.00000
14 -19.9713 2.00000
15 -19.9316 2.00000
16 -19.9188 2.00000
17 -19.8963 2.00000
18 -19.8658 2.00000
19 -19.8470 2.00000
20 -19.7515 2.00000
21 -19.7033 2.00000
22 -19.6928 2.00000
23 -19.6651 2.00000
24 -19.6347 2.00000
25 -19.6294 2.00000
26 -19.6233 2.00000
27 -19.6063 2.00000
28 -19.6039 2.00000
29 -19.5931 2.00000
30 -19.5915 2.00000
31 -18.1951 2.00000
32 -17.7998 2.00000
33 -17.3824 2.00000
34 -17.0281 2.00000
35 -16.4209 2.00000
36 -16.2974 2.00000
37 -15.9341 2.00000
38 -15.9120 2.00000
39 -15.7784 2.00000
40 -15.5632 2.00000
41 -15.3959 2.00000
42 -15.1593 2.00000
43 -14.9571 2.00000
44 -14.7867 2.00000
45 -7.3079 2.00000
46 -7.1516 2.00000
47 -6.1884 2.00000
48 -5.7424 2.00000
49 -5.4418 2.00000
50 -4.5541 2.00000
51 -4.1427 2.00000
52 -4.0193 2.00000
53 -3.8209 2.00000
54 -3.5704 2.00000
55 -3.5115 2.00000
56 -3.2488 2.00000
57 -2.9981 2.00000
58 -2.8427 2.00000
59 -2.7540 2.00000
60 -2.5116 2.00000
61 -2.3516 2.00000
62 -2.2731 2.00000
63 -2.1444 2.00000
64 -2.0234 2.00000
65 -1.8842 2.00000
66 -1.7413 2.00000
67 -1.5345 2.00000
68 -1.4116 2.00000
69 -1.1817 2.00000
70 -1.1013 2.00000
71 -1.0038 2.00000
72 -0.7985 2.00000
73 -0.6728 2.00000
74 -0.6401 2.00000
75 -0.5997 2.00000
76 -0.5599 2.00000
77 -0.4515 2.00006
78 -0.3309 2.00144
79 -0.2709 2.00533
80 -0.2431 2.00908
81 -0.1870 2.02283
82 -0.0710 2.06918
83 -0.0331 2.06656
84 0.0324 1.97328
85 0.1382 1.42096
86 0.2361 0.61934
87 1.9269 -0.00000
88 2.1157 -0.00000
89 3.4844 -0.00000
90 4.4859 -0.00000
91 5.3748 -0.00000
92 5.7909 0.00000
93 5.9152 0.00000
94 6.3257 0.00000
95 6.7477 0.00000
96 7.4285 0.00000
97 7.7425 0.00000
98 7.7921 0.00000
99 8.0614 0.00000
100 8.3824 0.00000
101 8.5929 0.00000
102 8.9818 0.00000
k-point 4 : 0.4000 0.0000 0.0000
band No. band energies occupation
1 -20.7720 2.00000
2 -20.7386 2.00000
3 -20.6329 2.00000
4 -20.5993 2.00000
5 -20.2904 2.00000
6 -20.2705 2.00000
7 -20.1965 2.00000
8 -20.1530 2.00000
9 -20.1027 2.00000
10 -20.0605 2.00000
11 -20.0553 2.00000
12 -20.0216 2.00000
13 -20.0116 2.00000
14 -19.9682 2.00000
15 -19.9154 2.00000
16 -19.9071 2.00000
17 -19.8496 2.00000
18 -19.8324 2.00000
19 -19.7821 2.00000
20 -19.7498 2.00000
21 -19.7030 2.00000
22 -19.6982 2.00000
23 -19.6664 2.00000
24 -19.6368 2.00000
25 -19.6334 2.00000
26 -19.6228 2.00000
27 -19.6104 2.00000
28 -19.6091 2.00000
29 -19.5926 2.00000
30 -19.5917 2.00000
31 -17.9677 2.00000
32 -17.6754 2.00000
33 -17.4216 2.00000
34 -17.2468 2.00000
35 -16.6298 2.00000
36 -16.3930 2.00000
37 -15.9900 2.00000
38 -15.8262 2.00000
39 -15.7093 2.00000
40 -15.4736 2.00000
41 -15.2992 2.00000
42 -15.1501 2.00000
43 -15.1055 2.00000
44 -14.8407 2.00000
45 -6.7245 2.00000
46 -6.4148 2.00000
47 -6.1250 2.00000
48 -5.7537 2.00000
49 -5.3901 2.00000
50 -5.2996 2.00000
51 -4.9156 2.00000
52 -4.5643 2.00000
53 -4.1646 2.00000
54 -3.9940 2.00000
55 -3.8329 2.00000
56 -3.6156 2.00000
57 -2.9871 2.00000
58 -2.8813 2.00000
59 -2.7794 2.00000
60 -2.6804 2.00000
61 -2.4582 2.00000
62 -2.3278 2.00000
63 -2.0806 2.00000
64 -1.7821 2.00000
65 -1.5618 2.00000
66 -1.5215 2.00000
67 -1.2866 2.00000
68 -1.2110 2.00000
69 -1.1149 2.00000
70 -1.0024 2.00000
71 -0.8286 2.00000
72 -0.7706 2.00000
73 -0.7342 2.00000
74 -0.6329 2.00000
75 -0.5521 2.00000
76 -0.4868 2.00002
77 -0.4400 2.00008
78 -0.3517 2.00087
79 -0.2791 2.00451
80 -0.2614 2.00643
81 -0.1915 2.02138
82 -0.0516 2.07081
83 0.0406 1.94964
84 0.0758 1.81188
85 0.1359 1.43791
86 0.1769 1.10876
87 2.9865 -0.00000
88 3.0745 -0.00000
89 4.2288 -0.00000
90 4.7245 -0.00000
91 4.9471 -0.00000
92 5.2960 -0.00000
93 6.1927 0.00000
94 6.4425 0.00000
95 7.2880 0.00000
96 7.4686 0.00000
97 7.7364 0.00000
98 8.0060 0.00000
99 8.0682 0.00000
100 8.3200 0.00000
101 8.6008 0.00000
102 8.7744 0.00000
k-point 5 : 0.0000 0.4000 0.0000
band No. band energies occupation
1 -20.7701 2.00000
2 -20.7367 2.00000
3 -20.6325 2.00000
4 -20.5984 2.00000
5 -20.2907 2.00000
6 -20.2614 2.00000
7 -20.1946 2.00000
8 -20.1519 2.00000
9 -20.1132 2.00000
10 -20.0584 2.00000
11 -20.0517 2.00000
12 -20.0208 2.00000
13 -20.0073 2.00000
14 -19.9686 2.00000
15 -19.9159 2.00000
16 -19.9005 2.00000
17 -19.8526 2.00000
18 -19.8289 2.00000
19 -19.7839 2.00000
20 -19.7488 2.00000
21 -19.7044 2.00000
22 -19.6965 2.00000
23 -19.6666 2.00000
24 -19.6396 2.00000
25 -19.6332 2.00000
26 -19.6230 2.00000
27 -19.6109 2.00000
28 -19.6076 2.00000
29 -19.5947 2.00000
30 -19.5919 2.00000
31 -18.0708 2.00000
32 -17.6810 2.00000
33 -17.4169 2.00000
34 -17.1289 2.00000
35 -16.6560 2.00000
36 -16.4337 2.00000
37 -16.0193 2.00000
38 -15.9020 2.00000
39 -15.5665 2.00000
40 -15.4590 2.00000
41 -15.3039 2.00000
42 -15.1373 2.00000
43 -15.0944 2.00000
44 -14.8579 2.00000
45 -6.6671 2.00000
46 -6.4102 2.00000
47 -6.0772 2.00000
48 -5.7099 2.00000
49 -5.6431 2.00000
50 -5.2966 2.00000
51 -5.1832 2.00000
52 -4.3099 2.00000
53 -4.1413 2.00000
54 -3.9532 2.00000
55 -3.8333 2.00000
56 -3.5187 2.00000
57 -3.0064 2.00000
58 -2.9093 2.00000
59 -2.7718 2.00000
60 -2.6313 2.00000
61 -2.3886 2.00000
62 -2.1869 2.00000
63 -2.1122 2.00000
64 -2.0041 2.00000
65 -1.7225 2.00000
66 -1.5221 2.00000
67 -1.3285 2.00000
68 -1.1750 2.00000
69 -1.0857 2.00000
70 -0.9314 2.00000
71 -0.8305 2.00000
72 -0.7778 2.00000
73 -0.7179 2.00000
74 -0.6850 2.00000
75 -0.5547 2.00000
76 -0.4754 2.00003
77 -0.4012 2.00024
78 -0.3349 2.00131
79 -0.3116 2.00225
80 -0.2746 2.00495
81 -0.1850 2.02352
82 -0.0970 2.06096
83 -0.0178 2.05727
84 0.0485 1.92423
85 0.1074 1.63568
86 0.2094 0.83470
87 3.0019 -0.00000
88 3.1019 -0.00000
89 4.0832 -0.00000
90 4.7696 -0.00000
91 4.8971 -0.00000
92 5.6242 0.00000
93 6.2535 0.00000
94 6.5257 0.00000
95 7.1906 0.00000
96 7.4091 0.00000
97 7.7302 0.00000
98 7.9835 0.00000
99 8.2742 0.00000
100 8.4318 0.00000
101 8.5852 0.00000
102 8.9399 0.00000
k-point 6 : 0.2000 0.2000 0.0000
band No. band energies occupation
1 -20.7514 2.00000
2 -20.7116 2.00000
3 -20.6165 2.00000
4 -20.5723 2.00000
5 -20.3217 2.00000
6 -20.2188 2.00000
7 -20.2097 2.00000
8 -20.1558 2.00000
9 -20.1075 2.00000
10 -20.0799 2.00000
11 -20.0750 2.00000
12 -20.0546 2.00000
13 -19.9927 2.00000
14 -19.9697 2.00000
15 -19.9669 2.00000
16 -19.9167 2.00000
17 -19.8961 2.00000
18 -19.8551 2.00000
19 -19.7830 2.00000
20 -19.7507 2.00000
21 -19.7025 2.00000
22 -19.6980 2.00000
23 -19.6672 2.00000
24 -19.6377 2.00000
25 -19.6337 2.00000
26 -19.6237 2.00000
27 -19.6040 2.00000
28 -19.6028 2.00000
29 -19.5919 2.00000
30 -19.5905 2.00000
31 -18.1008 2.00000
32 -17.6248 2.00000
33 -17.3820 2.00000
34 -17.0699 2.00000
35 -16.3924 2.00000
36 -16.2369 2.00000
37 -16.0196 2.00000
38 -15.9140 2.00000
39 -15.8607 2.00000
40 -15.6209 2.00000
41 -15.5135 2.00000
42 -15.0941 2.00000
43 -15.0022 2.00000
44 -14.8043 2.00000
45 -7.0641 2.00000
46 -6.9285 2.00000
47 -6.3895 2.00000
48 -5.7201 2.00000
49 -5.5563 2.00000
50 -4.7598 2.00000
51 -4.3864 2.00000
52 -4.3077 2.00000
53 -3.7142 2.00000
54 -3.4911 2.00000
55 -3.3238 2.00000
56 -3.2223 2.00000
57 -3.1594 2.00000
58 -2.9903 2.00000
59 -2.7752 2.00000
60 -2.6059 2.00000
61 -2.5189 2.00000
62 -2.4440 2.00000
63 -2.1000 2.00000
64 -2.0743 2.00000
65 -1.9203 2.00000
66 -1.5354 2.00000
67 -1.4485 2.00000
68 -1.2871 2.00000
69 -1.2195 2.00000
70 -0.9764 2.00000
71 -0.8431 2.00000
72 -0.7302 2.00000
73 -0.6963 2.00000
74 -0.6370 2.00000
75 -0.6068 2.00000
76 -0.5569 2.00000
77 -0.4471 2.00006
78 -0.4020 2.00023
79 -0.3312 2.00143
80 -0.1468 2.03859
81 -0.0890 2.06401
82 -0.0499 2.07069
83 -0.0002 2.03817
84 0.0728 1.82611
85 0.0834 1.77418
86 0.2355 0.62377
87 2.0801 -0.00000
88 2.6934 -0.00000
89 3.7826 -0.00000
90 4.4391 -0.00000
91 5.2930 -0.00000
92 5.6210 0.00000
93 6.0175 0.00000
94 6.4500 0.00000
95 6.9368 0.00000
96 7.5831 0.00000
97 7.6545 0.00000
98 7.8471 0.00000
99 8.0528 0.00000
100 8.2909 0.00000
101 8.4649 0.00000
102 9.0746 0.00000
k-point 7 : -0.2000 0.2000 0.0000
band No. band energies occupation
1 -20.7805 2.00000
2 -20.6836 2.00000
3 -20.6197 2.00000
4 -20.5683 2.00000
5 -20.3299 2.00000
6 -20.2488 2.00000
7 -20.1805 2.00000
8 -20.1622 2.00000
9 -20.1161 2.00000
10 -20.0966 2.00000
11 -20.0681 2.00000
12 -20.0195 2.00000
13 -19.9852 2.00000
14 -19.9701 2.00000
15 -19.9176 2.00000
16 -19.9155 2.00000
17 -19.9043 2.00000
18 -19.8415 2.00000
19 -19.8280 2.00000
20 -19.7501 2.00000
21 -19.7043 2.00000
22 -19.6908 2.00000
23 -19.6629 2.00000
24 -19.6335 2.00000
25 -19.6269 2.00000
26 -19.6232 2.00000
27 -19.6110 2.00000
28 -19.6094 2.00000
29 -19.5939 2.00000
30 -19.5913 2.00000
31 -18.1059 2.00000
32 -17.8035 2.00000
33 -17.2819 2.00000
34 -17.0758 2.00000
35 -16.3791 2.00000
36 -16.2591 2.00000
37 -16.0277 2.00000
38 -15.8742 2.00000
39 -15.7903 2.00000
40 -15.5465 2.00000
41 -15.3309 2.00000
42 -15.2902 2.00000
43 -15.0293 2.00000
44 -14.8599 2.00000
45 -7.1836 2.00000
46 -6.8649 2.00000
47 -6.1988 2.00000
48 -5.9449 2.00000
49 -5.3151 2.00000
50 -4.9921 2.00000
51 -4.6228 2.00000
52 -4.1570 2.00000
53 -3.8187 2.00000
54 -3.5740 2.00000
55 -3.3235 2.00000
56 -3.0939 2.00000
57 -3.0424 2.00000
58 -2.8805 2.00000
59 -2.7361 2.00000
60 -2.6934 2.00000
61 -2.5702 2.00000
62 -2.4012 2.00000
63 -2.1375 2.00000
64 -1.9095 2.00000
65 -1.7948 2.00000
66 -1.5506 2.00000
67 -1.4773 2.00000
68 -1.2937 2.00000
69 -1.1030 2.00000
70 -1.0765 2.00000
71 -0.8556 2.00000
72 -0.8110 2.00000
73 -0.6854 2.00000
74 -0.6448 2.00000
75 -0.5967 2.00000
76 -0.5198 2.00001
77 -0.4653 2.00004
78 -0.4012 2.00024
79 -0.2921 2.00344
80 -0.2095 2.01617
81 -0.1436 2.04003
82 -0.0694 2.06950
83 -0.0274 2.06377
84 0.0481 1.92564
85 0.1796 1.08559
86 0.2863 0.27884
87 2.0140 -0.00000
88 2.7338 -0.00000
89 3.5751 -0.00000
90 4.3484 -0.00000
91 5.4318 -0.00000
92 5.7041 0.00000
93 6.2222 0.00000
94 6.3189 0.00000
95 6.9159 0.00000
96 7.4038 0.00000
97 7.6598 0.00000
98 7.8212 0.00000
99 8.0464 0.00000
100 8.2789 0.00000
101 8.6563 0.00000
102 9.0800 0.00000
k-point 8 : 0.4000 0.2000 0.0000
band No. band energies occupation
1 -20.7323 2.00000
2 -20.7201 2.00000
3 -20.6290 2.00000
4 -20.5846 2.00000
5 -20.2964 2.00000
6 -20.2524 2.00000
7 -20.1979 2.00000
8 -20.1576 2.00000
9 -20.1373 2.00000
10 -20.0917 2.00000
11 -20.0672 2.00000
12 -20.0548 2.00000
13 -20.0330 2.00000
14 -19.9670 2.00000
15 -19.9331 2.00000
16 -19.9148 2.00000
17 -19.9075 2.00000
18 -19.8519 2.00000
19 -19.7853 2.00000
20 -19.7487 2.00000
21 -19.7010 2.00000
22 -19.6969 2.00000
23 -19.6653 2.00000
24 -19.6369 2.00000
25 -19.6318 2.00000
26 -19.6232 2.00000
27 -19.6056 2.00000
28 -19.6038 2.00000
29 -19.5917 2.00000
30 -19.5903 2.00000
31 -17.8667 2.00000
32 -17.4294 2.00000
33 -17.3382 2.00000
34 -17.2064 2.00000
35 -16.5639 2.00000
36 -16.2821 2.00000
37 -15.9780 2.00000
38 -15.8891 2.00000
39 -15.7551 2.00000
40 -15.6401 2.00000
41 -15.4183 2.00000
42 -15.2298 2.00000
43 -15.2003 2.00000
44 -14.8961 2.00000
45 -6.7043 2.00000
46 -6.5149 2.00000
47 -6.1549 2.00000
48 -5.9671 2.00000
49 -5.8889 2.00000
50 -5.0566 2.00000
51 -4.9102 2.00000
52 -4.4987 2.00000
53 -3.8954 2.00000
54 -3.7694 2.00000
55 -3.5051 2.00000
56 -3.3578 2.00000
57 -3.0869 2.00000
58 -2.9458 2.00000
59 -2.7962 2.00000
60 -2.5815 2.00000
61 -2.4587 2.00000
62 -2.4084 2.00000
63 -2.2494 2.00000
64 -2.0003 2.00000
65 -1.7753 2.00000
66 -1.4298 2.00000
67 -1.2716 2.00000
68 -1.1690 2.00000
69 -1.0585 2.00000
70 -0.9595 2.00000
71 -0.8288 2.00000
72 -0.7509 2.00000
73 -0.6447 2.00000
74 -0.6143 2.00000
75 -0.5671 2.00000
76 -0.5481 2.00000
77 -0.4127 2.00017
78 -0.3433 2.00107
79 -0.2580 2.00686
80 -0.1771 2.02629
81 -0.0678 2.06980
82 -0.0123 2.05234
83 0.0179 2.00741
84 0.0997 1.68333
85 0.1142 1.59183
86 0.2033 0.88564
87 2.7093 -0.00000
88 3.2195 -0.00000
89 4.2231 -0.00000
90 4.5518 -0.00000
91 4.8989 -0.00000
92 5.2100 -0.00000
93 6.2845 0.00000
94 6.5515 0.00000
95 7.3813 0.00000
96 7.5539 0.00000
97 7.8129 0.00000
98 7.9877 0.00000
99 8.1710 0.00000
100 8.3789 0.00000
101 8.5498 0.00000
102 8.8733 0.00000
k-point 9 : -0.2000 0.4000 0.0000
band No. band energies occupation
1 -20.7647 2.00000
2 -20.6828 2.00000
3 -20.6258 2.00000
4 -20.5912 2.00000
5 -20.2920 2.00000
6 -20.2559 2.00000
7 -20.1853 2.00000
8 -20.1678 2.00000
9 -20.1498 2.00000
10 -20.1095 2.00000
11 -20.0613 2.00000
12 -20.0383 2.00000
13 -20.0202 2.00000
14 -19.9673 2.00000
15 -19.9201 2.00000
16 -19.9144 2.00000
17 -19.8652 2.00000
18 -19.8490 2.00000
19 -19.8281 2.00000
20 -19.7480 2.00000
21 -19.7029 2.00000
22 -19.6920 2.00000
23 -19.6630 2.00000
24 -19.6343 2.00000
25 -19.6286 2.00000
26 -19.6226 2.00000
27 -19.6104 2.00000
28 -19.6082 2.00000
29 -19.5940 2.00000
30 -19.5906 2.00000
31 -17.9653 2.00000
32 -17.5751 2.00000
33 -17.2658 2.00000
34 -17.0714 2.00000
35 -16.5246 2.00000
36 -16.4100 2.00000
37 -15.9757 2.00000
38 -15.8721 2.00000
39 -15.6406 2.00000
40 -15.5575 2.00000
41 -15.4226 2.00000
42 -15.2484 2.00000
43 -15.1805 2.00000
44 -14.9933 2.00000
45 -6.7948 2.00000
46 -6.4294 2.00000
47 -6.0862 2.00000
48 -6.0000 2.00000
49 -5.7594 2.00000
50 -5.3266 2.00000
51 -5.1239 2.00000
52 -4.3265 2.00000
53 -3.9003 2.00000
54 -3.6873 2.00000
55 -3.5215 2.00000
56 -3.4137 2.00000
57 -3.1054 2.00000
58 -2.8221 2.00000
59 -2.7011 2.00000
60 -2.5588 2.00000
61 -2.4751 2.00000
62 -2.3747 2.00000
63 -2.1888 2.00000
64 -2.1151 2.00000
65 -1.7794 2.00000
66 -1.5128 2.00000
67 -1.2266 2.00000
68 -1.1748 2.00000
69 -1.0026 2.00000
70 -0.9391 2.00000
71 -0.8894 2.00000
72 -0.7608 2.00000
73 -0.6912 2.00000
74 -0.6059 2.00000
75 -0.5473 2.00000
76 -0.4967 2.00001
77 -0.4399 2.00008
78 -0.3198 2.00186
79 -0.2195 2.01374
80 -0.1746 2.02720
81 -0.1349 2.04396
82 -0.0662 2.07005
83 -0.0269 2.06351
84 0.0789 1.79716
85 0.1514 1.31819
86 0.2351 0.62672
87 2.6547 -0.00000
88 3.2903 -0.00000
89 3.9060 -0.00000
90 4.4072 -0.00000
91 5.1200 -0.00000
92 5.5284 0.00000
93 6.3604 0.00000
94 6.5634 0.00000
95 7.2746 0.00000
96 7.5096 0.00000
97 7.7319 0.00000
98 8.0567 0.00000
99 8.2207 0.00000
100 8.4383 0.00000
101 8.6341 0.00000
102 8.9634 0.00000
k-point 10 : -0.4000 0.2000 0.0000
band No. band energies occupation
1 -20.7660 2.00000
2 -20.6836 2.00000
3 -20.6260 2.00000
4 -20.5927 2.00000
5 -20.2926 2.00000
6 -20.2581 2.00000
7 -20.1874 2.00000
8 -20.1690 2.00000
9 -20.1509 2.00000
10 -20.1056 2.00000
11 -20.0610 2.00000
12 -20.0412 2.00000
13 -20.0205 2.00000
14 -19.9671 2.00000
15 -19.9233 2.00000
16 -19.9141 2.00000
17 -19.8657 2.00000
18 -19.8471 2.00000
19 -19.8302 2.00000
20 -19.7483 2.00000
21 -19.7024 2.00000
22 -19.6928 2.00000
23 -19.6629 2.00000
24 -19.6320 2.00000
25 -19.6292 2.00000
26 -19.6221 2.00000
27 -19.6105 2.00000
28 -19.6091 2.00000
29 -19.5926 2.00000
30 -19.5905 2.00000
31 -17.8865 2.00000
32 -17.5716 2.00000
33 -17.2891 2.00000
34 -17.1583 2.00000
35 -16.5017 2.00000
36 -16.3595 2.00000
37 -15.9434 2.00000
38 -15.8356 2.00000
39 -15.7110 2.00000
40 -15.6071 2.00000
41 -15.4061 2.00000
42 -15.2706 2.00000
43 -15.1869 2.00000
44 -14.9765 2.00000
45 -6.8528 2.00000
46 -6.3496 2.00000
47 -6.1116 2.00000
48 -6.0032 2.00000
49 -5.7726 2.00000
50 -5.2844 2.00000
51 -5.0001 2.00000
52 -4.4018 2.00000
53 -3.8752 2.00000
54 -3.7940 2.00000
55 -3.5907 2.00000
56 -3.3180 2.00000
57 -3.0344 2.00000
58 -2.8592 2.00000
59 -2.8103 2.00000
60 -2.6136 2.00000
61 -2.4765 2.00000
62 -2.4154 2.00000
63 -2.1828 2.00000
64 -2.0169 2.00000
65 -1.6443 2.00000
66 -1.4555 2.00000
67 -1.2743 2.00000
68 -1.1997 2.00000
69 -1.0611 2.00000
70 -0.8996 2.00000
71 -0.8514 2.00000
72 -0.7405 2.00000
73 -0.6933 2.00000
74 -0.6252 2.00000
75 -0.5580 2.00000
76 -0.5318 2.00000
77 -0.4316 2.00010
78 -0.3015 2.00281
79 -0.2794 2.00449
80 -0.1617 2.03224
81 -0.1154 2.05297
82 -0.0339 2.06691
83 0.0112 2.02021
84 0.0524 1.91034
85 0.1552 1.28805
86 0.2597 0.44648
87 2.6398 -0.00000
88 3.2853 -0.00000
89 4.0167 -0.00000
90 4.3965 -0.00000
91 5.1051 -0.00000
92 5.3339 -0.00000
93 6.3479 0.00000
94 6.5005 0.00000
95 7.3536 0.00000
96 7.5764 0.00000
97 7.6848 0.00000
98 8.0295 0.00000
99 8.1624 0.00000
100 8.3677 0.00000
101 8.6094 0.00000
102 8.8696 0.00000
k-point 11 : 0.2000 0.4000 0.0000
band No. band energies occupation
1 -20.7310 2.00000
2 -20.7185 2.00000
3 -20.6291 2.00000
4 -20.5841 2.00000
5 -20.2970 2.00000
6 -20.2452 2.00000
7 -20.1974 2.00000
8 -20.1568 2.00000
9 -20.1392 2.00000
10 -20.0949 2.00000
11 -20.0615 2.00000
12 -20.0539 2.00000
13 -20.0348 2.00000
14 -19.9672 2.00000
15 -19.9405 2.00000
16 -19.9140 2.00000
17 -19.8959 2.00000
18 -19.8538 2.00000
19 -19.7867 2.00000
20 -19.7483 2.00000
21 -19.7014 2.00000
22 -19.6960 2.00000
23 -19.6652 2.00000
24 -19.6378 2.00000
25 -19.6318 2.00000
26 -19.6233 2.00000
27 -19.6054 2.00000
28 -19.6044 2.00000
29 -19.5926 2.00000
30 -19.5905 2.00000
31 -17.9473 2.00000
32 -17.4350 2.00000
33 -17.3210 2.00000
34 -17.1163 2.00000
35 -16.5797 2.00000
36 -16.3480 2.00000
37 -15.9996 2.00000
38 -15.8785 2.00000
39 -15.7354 2.00000
40 -15.6031 2.00000
41 -15.4090 2.00000
42 -15.2173 2.00000
43 -15.1973 2.00000
44 -14.9046 2.00000
45 -6.6375 2.00000
46 -6.5098 2.00000
47 -6.2060 2.00000
48 -6.0033 2.00000
49 -5.9185 2.00000
50 -5.0648 2.00000
51 -4.9921 2.00000
52 -4.4059 2.00000
53 -3.9253 2.00000
54 -3.6891 2.00000
55 -3.5153 2.00000
56 -3.3792 2.00000
57 -3.0588 2.00000
58 -2.9365 2.00000
59 -2.7498 2.00000
60 -2.5746 2.00000
61 -2.4828 2.00000
62 -2.4179 2.00000
63 -2.2030 2.00000
64 -2.0035 2.00000
65 -1.8387 2.00000
66 -1.5365 2.00000
67 -1.3141 2.00000
68 -1.1564 2.00000
69 -1.0319 2.00000
70 -0.9480 2.00000
71 -0.8190 2.00000
72 -0.7727 2.00000
73 -0.6502 2.00000
74 -0.6259 2.00000
75 -0.5574 2.00000
76 -0.4937 2.00002
77 -0.4529 2.00005
78 -0.3022 2.00277
79 -0.1919 2.02127
80 -0.1420 2.04074
81 -0.1074 2.05657
82 -0.0769 2.06780
83 -0.0149 2.05478
84 0.0627 1.87054
85 0.1099 1.61976
86 0.2244 0.71184
87 2.7146 -0.00000
88 3.2349 -0.00000
89 4.0866 -0.00000
90 4.4440 -0.00000
91 5.1359 -0.00000
92 5.3218 -0.00000
93 6.3090 0.00000
94 6.6015 0.00000
95 7.2656 0.00000
96 7.5753 0.00000
97 7.7496 0.00000
98 8.0531 0.00000
99 8.2508 0.00000
100 8.5312 0.00000
101 8.5871 0.00000
102 8.8763 0.00000
k-point 12 : 0.4000 0.4000 0.0000
band No. band energies occupation
1 -20.6680 2.00000
2 -20.6617 2.00000
3 -20.6195 2.00000
4 -20.5758 2.00000
5 -20.3030 2.00000
6 -20.2380 2.00000
7 -20.2206 2.00000
8 -20.2033 2.00000
9 -20.1832 2.00000
10 -20.1371 2.00000
11 -20.0866 2.00000
12 -20.0807 2.00000
13 -20.0604 2.00000
14 -19.9684 2.00000
15 -19.9649 2.00000
16 -19.9342 2.00000
17 -19.9116 2.00000
18 -19.8673 2.00000
19 -19.8490 2.00000
20 -19.7465 2.00000
21 -19.7001 2.00000
22 -19.6918 2.00000
23 -19.6611 2.00000
24 -19.6300 2.00000
25 -19.6277 2.00000
26 -19.6221 2.00000
27 -19.6042 2.00000
28 -19.6009 2.00000
29 -19.5912 2.00000
30 -19.5889 2.00000
31 -17.7115 2.00000
32 -17.2092 2.00000
33 -17.0259 2.00000
34 -17.0054 2.00000
35 -16.4417 2.00000
36 -16.2757 2.00000
37 -16.0004 2.00000
38 -15.9252 2.00000
39 -15.8698 2.00000
40 -15.6386 2.00000
41 -15.5700 2.00000
42 -15.4842 2.00000
43 -15.4062 2.00000
44 -15.0818 2.00000
45 -6.8238 2.00000
46 -6.5564 2.00000
47 -6.4422 2.00000
48 -6.2878 2.00000
49 -5.7796 2.00000
50 -5.1453 2.00000
51 -4.8004 2.00000
52 -4.3698 2.00000
53 -3.7032 2.00000
54 -3.6151 2.00000
55 -3.2924 2.00000
56 -3.1498 2.00000
57 -3.0569 2.00000
58 -2.9849 2.00000
59 -2.7344 2.00000
60 -2.6112 2.00000
61 -2.4680 2.00000
62 -2.3036 2.00000
63 -2.1986 2.00000
64 -1.8777 2.00000
65 -1.7668 2.00000
66 -1.6703 2.00000
67 -1.4558 2.00000
68 -1.1063 2.00000
69 -1.0042 2.00000
70 -0.8650 2.00000
71 -0.7817 2.00000
72 -0.7337 2.00000
73 -0.7127 2.00000
74 -0.6181 2.00000
75 -0.5720 2.00000
76 -0.5268 2.00000
77 -0.3400 2.00116
78 -0.3047 2.00262
79 -0.1564 2.03445
80 -0.1050 2.05760
81 -0.0645 2.07029
82 0.0548 1.90164
83 0.0931 1.72148
84 0.1273 1.50140
85 0.1531 1.30464
86 0.2146 0.79170
87 2.5151 -0.00000
88 2.8050 -0.00000
89 4.0662 -0.00000
90 4.6326 -0.00000
91 4.8467 -0.00000
92 4.9673 -0.00000
93 6.6043 0.00000
94 6.7876 0.00000
95 7.6452 0.00000
96 7.7958 0.00000
97 7.8912 0.00000
98 8.0507 0.00000
99 8.1700 0.00000
100 8.5336 0.00000
101 8.9178 0.00000
102 9.1715 0.00000
k-point 13 : -0.4000 0.4000 0.0000
band No. band energies occupation
1 -20.7050 2.00000
2 -20.6225 2.00000
3 -20.6189 2.00000
4 -20.5732 2.00000
5 -20.3042 2.00000
6 -20.2658 2.00000
7 -20.2435 2.00000
8 -20.1885 2.00000
9 -20.1593 2.00000
10 -20.1495 2.00000
11 -20.0857 2.00000
12 -20.0698 2.00000
13 -20.0368 2.00000
14 -19.9651 2.00000
15 -19.9467 2.00000
16 -19.9194 2.00000
17 -19.9125 2.00000
18 -19.9093 2.00000
19 -19.8505 2.00000
20 -19.7463 2.00000
21 -19.7001 2.00000
22 -19.6903 2.00000
23 -19.6604 2.00000
24 -19.6293 2.00000
25 -19.6259 2.00000
26 -19.6219 2.00000
27 -19.6056 2.00000
28 -19.6034 2.00000
29 -19.5918 2.00000
30 -19.5888 2.00000
31 -17.7307 2.00000
32 -17.2472 2.00000
33 -17.1554 2.00000
34 -16.8545 2.00000
35 -16.4068 2.00000
36 -16.3030 2.00000
37 -15.9663 2.00000
38 -15.9352 2.00000
39 -15.8208 2.00000
40 -15.6882 2.00000
41 -15.5694 2.00000
42 -15.4059 2.00000
43 -15.3664 2.00000
44 -15.2010 2.00000
45 -6.8530 2.00000
46 -6.6289 2.00000
47 -6.4403 2.00000
48 -6.1596 2.00000
49 -5.5685 2.00000
50 -5.4788 2.00000
51 -4.7858 2.00000
52 -4.3371 2.00000
53 -3.7506 2.00000
54 -3.6128 2.00000
55 -3.2619 2.00000
56 -3.1212 2.00000
57 -3.0502 2.00000
58 -2.9850 2.00000
59 -2.8367 2.00000
60 -2.5073 2.00000
61 -2.4486 2.00000
62 -2.3550 2.00000
63 -2.1266 2.00000
64 -1.9029 2.00000
65 -1.7552 2.00000
66 -1.6182 2.00000
67 -1.3584 2.00000
68 -1.2327 2.00000
69 -0.9789 2.00000
70 -0.8501 2.00000
71 -0.8075 2.00000
72 -0.7654 2.00000
73 -0.6648 2.00000
74 -0.6283 2.00000
75 -0.5308 2.00000
76 -0.4798 2.00002
77 -0.4300 2.00011
78 -0.2905 2.00356
79 -0.1946 2.02041
80 -0.1367 2.04314
81 -0.0412 2.06925
82 0.0474 1.92782
83 0.0922 1.72657
84 0.1154 1.58335
85 0.1415 1.39569
86 0.2728 0.36010
87 2.4519 -0.00000
88 2.8643 -0.00000
89 3.9033 -0.00000
90 4.5921 -0.00000
91 4.9581 -0.00000
92 5.0351 -0.00000
93 6.5659 0.00000
94 6.8398 0.00000
95 7.5972 0.00000
96 7.7877 0.00000
97 7.9116 0.00000
98 8.0200 0.00000
99 8.1872 0.00000
100 8.6493 0.00000
101 8.8819 0.00000
102 9.1246 0.00000
k-point 14 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -20.7347 2.00000
2 -20.7089 2.00000
3 -20.6135 2.00000
4 -20.5649 2.00000
5 -20.2650 2.00000
6 -20.2296 2.00000
7 -20.2080 2.00000
8 -20.1601 2.00000
9 -20.1053 2.00000
10 -20.0751 2.00000
11 -20.0669 2.00000
12 -20.0097 2.00000
13 -19.9906 2.00000
14 -19.9729 2.00000
15 -19.9650 2.00000
16 -19.9215 2.00000
17 -19.9169 2.00000
18 -19.9076 2.00000
19 -19.8594 2.00000
20 -19.7530 2.00000
21 -19.7034 2.00000
22 -19.6910 2.00000
23 -19.6640 2.00000
24 -19.6340 2.00000
25 -19.6267 2.00000
26 -19.6222 2.00000
27 -19.6047 2.00000
28 -19.6025 2.00000
29 -19.5921 2.00000
30 -19.5909 2.00000
31 -18.2460 2.00000
32 -17.8388 2.00000
33 -17.3604 2.00000
34 -17.0080 2.00000
35 -16.3670 2.00000
36 -16.2506 2.00000
37 -15.9027 2.00000
38 -15.8577 2.00000
39 -15.8007 2.00000
40 -15.5340 2.00000
41 -15.3836 2.00000
42 -15.2948 2.00000
43 -14.9279 2.00000
44 -14.7655 2.00000
45 -7.5690 2.00000
46 -7.4165 2.00000
47 -6.2207 2.00000
48 -5.7613 2.00000
49 -5.3642 2.00000
50 -4.3965 2.00000
51 -3.8538 2.00000
52 -3.4036 2.00000
53 -3.3568 2.00000
54 -3.3059 2.00000
55 -3.2072 2.00000
56 -3.1326 2.00000
57 -2.9996 2.00000
58 -2.9365 2.00000
59 -2.7497 2.00000
60 -2.5206 2.00000
61 -2.3487 2.00000
62 -2.2926 2.00000
63 -2.1930 2.00000
64 -2.1201 2.00000
65 -2.0134 2.00000
66 -1.8150 2.00000
67 -1.5591 2.00000
68 -1.5259 2.00000
69 -1.4478 2.00000
70 -1.2626 2.00000
71 -1.1445 2.00000
72 -0.8206 2.00000
73 -0.6936 2.00000
74 -0.6766 2.00000
75 -0.5591 2.00000
76 -0.5254 2.00001
77 -0.4595 2.00004
78 -0.3540 2.00083
79 -0.2324 2.01099
80 -0.2044 2.01754
81 -0.1431 2.04023
82 -0.0370 2.06802
83 0.0249 1.99205
84 0.0436 1.94027
85 0.1861 1.03061
86 0.2487 0.52452
87 1.2001 -0.00000
88 1.5263 -0.00000
89 3.1957 -0.00000
90 4.3216 -0.00000
91 5.3937 -0.00000
92 5.7199 0.00000
93 5.8468 0.00000
94 6.3630 0.00000
95 6.5312 0.00000
96 7.4085 0.00000
97 7.5989 0.00000
98 7.7546 0.00000
99 7.8666 0.00000
100 8.3791 0.00000
101 8.5538 0.00000
102 8.9574 0.00000
k-point 15 : 0.2000 0.0000 0.3333
band No. band energies occupation
1 -20.7500 2.00000
2 -20.7220 2.00000
3 -20.6191 2.00000
4 -20.5733 2.00000
5 -20.2830 2.00000
6 -20.2628 2.00000
7 -20.2061 2.00000
8 -20.1581 2.00000
9 -20.1027 2.00000
10 -20.0591 2.00000
11 -20.0351 2.00000
12 -20.0239 2.00000
13 -20.0046 2.00000
14 -19.9713 2.00000
15 -19.9319 2.00000
16 -19.9189 2.00000
17 -19.8987 2.00000
18 -19.8657 2.00000
19 -19.8446 2.00000
20 -19.7518 2.00000
21 -19.7030 2.00000
22 -19.6934 2.00000
23 -19.6650 2.00000
24 -19.6336 2.00000
25 -19.6295 2.00000
26 -19.6225 2.00000
27 -19.6062 2.00000
28 -19.6044 2.00000
29 -19.5925 2.00000
30 -19.5914 2.00000
31 -18.1698 2.00000
32 -17.7973 2.00000
33 -17.3438 2.00000
34 -17.1104 2.00000
35 -16.4116 2.00000
36 -16.2518 2.00000
37 -15.9629 2.00000
38 -15.9037 2.00000
39 -15.7531 2.00000
40 -15.5760 2.00000
41 -15.4201 2.00000
42 -15.1705 2.00000
43 -14.9576 2.00000
44 -14.7827 2.00000
45 -7.3039 2.00000
46 -7.1562 2.00000
47 -6.2263 2.00000
48 -5.7718 2.00000
49 -5.2698 2.00000
50 -4.5553 2.00000
51 -4.1317 2.00000
52 -4.0118 2.00000
53 -3.9328 2.00000
54 -3.6517 2.00000
55 -3.5488 2.00000
56 -3.2596 2.00000
57 -2.9252 2.00000
58 -2.8475 2.00000
59 -2.6891 2.00000
60 -2.6027 2.00000
61 -2.3267 2.00000
62 -2.2536 2.00000
63 -2.0635 2.00000
64 -1.9880 2.00000
65 -1.8946 2.00000
66 -1.7269 2.00000
67 -1.5428 2.00000
68 -1.4132 2.00000
69 -1.2813 2.00000
70 -1.0819 2.00000
71 -0.9656 2.00000
72 -0.7983 2.00000
73 -0.7276 2.00000
74 -0.6358 2.00000
75 -0.5935 2.00000
76 -0.5276 2.00000
77 -0.4580 2.00005
78 -0.3730 2.00051
79 -0.2727 2.00514
80 -0.2363 2.01026
81 -0.1704 2.02879
82 -0.0702 2.06935
83 0.0326 1.97273
84 0.0545 1.90257
85 0.1542 1.29544
86 0.2163 0.77750
87 1.9230 -0.00000
88 2.0974 -0.00000
89 3.5365 -0.00000
90 4.4310 -0.00000
91 5.4022 -0.00000
92 5.6465 0.00000
93 5.9305 0.00000
94 6.3100 0.00000
95 6.7516 0.00000
96 7.4565 0.00000
97 7.7165 0.00000
98 7.7944 0.00000
99 8.0068 0.00000
100 8.4419 0.00000
101 8.5454 0.00000
102 8.8437 0.00000
k-point 16 : 0.0000 0.2000 0.3333
band No. band energies occupation
1 -20.7492 2.00000
2 -20.7212 2.00000
3 -20.6190 2.00000
4 -20.5731 2.00000
5 -20.2830 2.00000
6 -20.2600 2.00000
7 -20.2056 2.00000
8 -20.1580 2.00000
9 -20.1080 2.00000
10 -20.0594 2.00000
11 -20.0341 2.00000
12 -20.0208 2.00000
13 -20.0002 2.00000
14 -19.9713 2.00000
15 -19.9316 2.00000
16 -19.9188 2.00000
17 -19.8963 2.00000
18 -19.8658 2.00000
19 -19.8470 2.00000
20 -19.7515 2.00000
21 -19.7033 2.00000
22 -19.6928 2.00000
23 -19.6651 2.00000
24 -19.6347 2.00000
25 -19.6294 2.00000
26 -19.6233 2.00000
27 -19.6063 2.00000
28 -19.6039 2.00000
29 -19.5931 2.00000
30 -19.5915 2.00000
31 -18.1952 2.00000
32 -17.7999 2.00000
33 -17.3825 2.00000
34 -17.0281 2.00000
35 -16.4209 2.00000
36 -16.2974 2.00000
37 -15.9341 2.00000
38 -15.9121 2.00000
39 -15.7784 2.00000
40 -15.5632 2.00000
41 -15.3960 2.00000
42 -15.1593 2.00000
43 -14.9570 2.00000
44 -14.7866 2.00000
45 -7.3079 2.00000
46 -7.1516 2.00000
47 -6.1884 2.00000
48 -5.7425 2.00000
49 -5.4420 2.00000
50 -4.5542 2.00000
51 -4.1429 2.00000
52 -4.0193 2.00000
53 -3.8208 2.00000
54 -3.5704 2.00000
55 -3.5114 2.00000
56 -3.2488 2.00000
57 -2.9983 2.00000
58 -2.8429 2.00000
59 -2.7540 2.00000
60 -2.5118 2.00000
61 -2.3515 2.00000
62 -2.2731 2.00000
63 -2.1443 2.00000
64 -2.0231 2.00000
65 -1.8845 2.00000
66 -1.7414 2.00000
67 -1.5345 2.00000
68 -1.4118 2.00000
69 -1.1817 2.00000
70 -1.1014 2.00000
71 -1.0039 2.00000
72 -0.7986 2.00000
73 -0.6731 2.00000
74 -0.6401 2.00000
75 -0.5999 2.00000
76 -0.5600 2.00000
77 -0.4516 2.00006
78 -0.3312 2.00143
79 -0.2708 2.00534
80 -0.2430 2.00910
81 -0.1872 2.02278
82 -0.0710 2.06919
83 -0.0333 2.06664
84 0.0321 1.97411
85 0.1385 1.41828
86 0.2361 0.61894
87 1.9309 -0.00000
88 2.1099 -0.00000
89 3.4879 -0.00000
90 4.4813 -0.00000
91 5.3753 -0.00000
92 5.7890 0.00000
93 5.9144 0.00000
94 6.3254 0.00000
95 6.7602 0.00000
96 7.4216 0.00000
97 7.7015 0.00000
98 7.8501 0.00000
99 8.0238 0.00000
100 8.4152 0.00000
101 8.6111 0.00000
102 8.8973 0.00000
k-point 17 : -0.2000 0.0000 0.3333
band No. band energies occupation
1 -20.7500 2.00000
2 -20.7220 2.00000
3 -20.6191 2.00000
4 -20.5733 2.00000
5 -20.2830 2.00000
6 -20.2627 2.00000
7 -20.2061 2.00000
8 -20.1581 2.00000
9 -20.1028 2.00000
10 -20.0591 2.00000
11 -20.0351 2.00000
12 -20.0239 2.00000
13 -20.0046 2.00000
14 -19.9713 2.00000
15 -19.9319 2.00000
16 -19.9189 2.00000
17 -19.8987 2.00000
18 -19.8657 2.00000
19 -19.8446 2.00000
20 -19.7518 2.00000
21 -19.7030 2.00000
22 -19.6934 2.00000
23 -19.6650 2.00000
24 -19.6336 2.00000
25 -19.6295 2.00000
26 -19.6225 2.00000
27 -19.6062 2.00000
28 -19.6044 2.00000
29 -19.5925 2.00000
30 -19.5914 2.00000
31 -18.1698 2.00000
32 -17.7973 2.00000
33 -17.3437 2.00000
34 -17.1104 2.00000
35 -16.4116 2.00000
36 -16.2518 2.00000
37 -15.9629 2.00000
38 -15.9036 2.00000
39 -15.7531 2.00000
40 -15.5761 2.00000
41 -15.4201 2.00000
42 -15.1705 2.00000
43 -14.9577 2.00000
44 -14.7828 2.00000
45 -7.3038 2.00000
46 -7.1562 2.00000
47 -6.2264 2.00000
48 -5.7717 2.00000
49 -5.2698 2.00000
50 -4.5551 2.00000
51 -4.1317 2.00000
52 -4.0118 2.00000
53 -3.9328 2.00000
54 -3.6518 2.00000
55 -3.5490 2.00000
56 -3.2594 2.00000
57 -2.9253 2.00000
58 -2.8479 2.00000
59 -2.6892 2.00000
60 -2.6027 2.00000
61 -2.3265 2.00000
62 -2.2535 2.00000
63 -2.0635 2.00000
64 -1.9881 2.00000
65 -1.8946 2.00000
66 -1.7269 2.00000
67 -1.5427 2.00000
68 -1.4132 2.00000
69 -1.2813 2.00000
70 -1.0820 2.00000
71 -0.9655 2.00000
72 -0.7980 2.00000
73 -0.7276 2.00000
74 -0.6359 2.00000
75 -0.5935 2.00000
76 -0.5273 2.00000
77 -0.4582 2.00005
78 -0.3733 2.00051
79 -0.2726 2.00515
80 -0.2363 2.01026
81 -0.1706 2.02872
82 -0.0701 2.06937
83 0.0324 1.97325
84 0.0545 1.90255
85 0.1543 1.29497
86 0.2166 0.77520
87 1.9230 -0.00000
88 2.0974 -0.00000
89 3.5370 -0.00000
90 4.4308 -0.00000
91 5.4030 -0.00000
92 5.6466 0.00000
93 5.9279 0.00000
94 6.3101 0.00000
95 6.7493 0.00000
96 7.4818 0.00000
97 7.6919 0.00000
98 7.8256 0.00000
99 7.9710 0.00000
100 8.4024 0.00000
101 8.5644 0.00000
102 8.9308 0.00000
k-point 18 : 0.0000 -0.2000 0.3333
band No. band energies occupation
1 -20.7492 2.00000
2 -20.7211 2.00000
3 -20.6190 2.00000
4 -20.5731 2.00000
5 -20.2830 2.00000
6 -20.2600 2.00000
7 -20.2056 2.00000
8 -20.1580 2.00000
9 -20.1080 2.00000
10 -20.0594 2.00000
11 -20.0341 2.00000
12 -20.0207 2.00000
13 -20.0002 2.00000
14 -19.9713 2.00000
15 -19.9316 2.00000
16 -19.9188 2.00000
17 -19.8963 2.00000
18 -19.8658 2.00000
19 -19.8470 2.00000
20 -19.7515 2.00000
21 -19.7033 2.00000
22 -19.6928 2.00000
23 -19.6651 2.00000
24 -19.6347 2.00000
25 -19.6294 2.00000
26 -19.6233 2.00000
27 -19.6063 2.00000
28 -19.6039 2.00000
29 -19.5931 2.00000
30 -19.5915 2.00000
31 -18.1952 2.00000
32 -17.7999 2.00000
33 -17.3824 2.00000
34 -17.0281 2.00000
35 -16.4210 2.00000
36 -16.2974 2.00000
37 -15.9341 2.00000
38 -15.9122 2.00000
39 -15.7784 2.00000
40 -15.5632 2.00000
41 -15.3960 2.00000
42 -15.1594 2.00000
43 -14.9570 2.00000
44 -14.7866 2.00000
45 -7.3079 2.00000
46 -7.1516 2.00000
47 -6.1885 2.00000
48 -5.7425 2.00000
49 -5.4419 2.00000
50 -4.5542 2.00000
51 -4.1428 2.00000
52 -4.0194 2.00000
53 -3.8208 2.00000
54 -3.5704 2.00000
55 -3.5114 2.00000
56 -3.2488 2.00000
57 -2.9983 2.00000
58 -2.8428 2.00000
59 -2.7540 2.00000
60 -2.5117 2.00000
61 -2.3515 2.00000
62 -2.2730 2.00000
63 -2.1443 2.00000
64 -2.0231 2.00000
65 -1.8844 2.00000
66 -1.7414 2.00000
67 -1.5346 2.00000
68 -1.4118 2.00000
69 -1.1817 2.00000
70 -1.1014 2.00000
71 -1.0040 2.00000
72 -0.7985 2.00000
73 -0.6731 2.00000
74 -0.6401 2.00000
75 -0.5999 2.00000
76 -0.5601 2.00000
77 -0.4516 2.00006
78 -0.3310 2.00144
79 -0.2711 2.00531
80 -0.2430 2.00909
81 -0.1872 2.02277
82 -0.0708 2.06924
83 -0.0333 2.06664
84 0.0323 1.97333
85 0.1383 1.42022
86 0.2361 0.61896
87 1.9309 -0.00000
88 2.1101 -0.00000
89 3.4878 -0.00000
90 4.4816 -0.00000
91 5.3755 -0.00000
92 5.7845 0.00000
93 5.9180 0.00000
94 6.3246 0.00000
95 6.7616 0.00000
96 7.4288 0.00000
97 7.6963 0.00000
98 7.8538 0.00000
99 8.0170 0.00000
100 8.3915 0.00000
101 8.5978 0.00000
102 9.0126 0.00000
k-point 19 : 0.4000 0.0000 0.3333
band No. band energies occupation
1 -20.7720 2.00000
2 -20.7386 2.00000
3 -20.6329 2.00000
4 -20.5993 2.00000
5 -20.2904 2.00000
6 -20.2705 2.00000
7 -20.1965 2.00000
8 -20.1530 2.00000
9 -20.1027 2.00000
10 -20.0605 2.00000
11 -20.0553 2.00000
12 -20.0216 2.00000
13 -20.0116 2.00000
14 -19.9682 2.00000
15 -19.9154 2.00000
16 -19.9071 2.00000
17 -19.8497 2.00000
18 -19.8325 2.00000
19 -19.7821 2.00000
20 -19.7498 2.00000
21 -19.7030 2.00000
22 -19.6982 2.00000
23 -19.6664 2.00000
24 -19.6368 2.00000
25 -19.6334 2.00000
26 -19.6228 2.00000
27 -19.6104 2.00000
28 -19.6091 2.00000
29 -19.5926 2.00000
30 -19.5917 2.00000
31 -17.9677 2.00000
32 -17.6754 2.00000
33 -17.4217 2.00000
34 -17.2469 2.00000
35 -16.6299 2.00000
36 -16.3932 2.00000
37 -15.9900 2.00000
38 -15.8262 2.00000
39 -15.7093 2.00000
40 -15.4735 2.00000
41 -15.2993 2.00000
42 -15.1501 2.00000
43 -15.1055 2.00000
44 -14.8409 2.00000
45 -6.7245 2.00000
46 -6.4149 2.00000
47 -6.1250 2.00000
48 -5.7538 2.00000
49 -5.3901 2.00000
50 -5.2996 2.00000
51 -4.9157 2.00000
52 -4.5644 2.00000
53 -4.1647 2.00000
54 -3.9940 2.00000
55 -3.8331 2.00000
56 -3.6157 2.00000
57 -2.9871 2.00000
58 -2.8815 2.00000
59 -2.7796 2.00000
60 -2.6806 2.00000
61 -2.4581 2.00000
62 -2.3278 2.00000
63 -2.0808 2.00000
64 -1.7821 2.00000
65 -1.5619 2.00000
66 -1.5215 2.00000
67 -1.2866 2.00000
68 -1.2107 2.00000
69 -1.1149 2.00000
70 -1.0025 2.00000
71 -0.8287 2.00000
72 -0.7708 2.00000
73 -0.7341 2.00000
74 -0.6332 2.00000
75 -0.5525 2.00000
76 -0.4868 2.00002
77 -0.4401 2.00008
78 -0.3516 2.00087
79 -0.2792 2.00451
80 -0.2615 2.00642
81 -0.1915 2.02140
82 -0.0517 2.07082
83 0.0403 1.95059
84 0.0756 1.81321
85 0.1356 1.44009
86 0.1766 1.11120
87 2.9889 -0.00000
88 3.0719 -0.00000
89 4.2294 -0.00000
90 4.7232 -0.00000
91 4.9469 -0.00000
92 5.2963 -0.00000
93 6.2017 0.00000
94 6.4410 0.00000
95 7.2352 0.00000
96 7.4863 0.00000
97 7.7680 0.00000
98 7.9807 0.00000
99 8.1706 0.00000
100 8.2898 0.00000
101 8.4968 0.00000
102 8.8763 0.00000
k-point 20 : 0.0000 0.4000 0.3333
band No. band energies occupation
1 -20.7701 2.00000
2 -20.7367 2.00000
3 -20.6325 2.00000
4 -20.5984 2.00000
5 -20.2907 2.00000
6 -20.2614 2.00000
7 -20.1946 2.00000
8 -20.1519 2.00000
9 -20.1133 2.00000
10 -20.0584 2.00000
11 -20.0517 2.00000
12 -20.0208 2.00000
13 -20.0073 2.00000
14 -19.9686 2.00000
15 -19.9159 2.00000
16 -19.9005 2.00000
17 -19.8526 2.00000
18 -19.8289 2.00000
19 -19.7839 2.00000
20 -19.7488 2.00000
21 -19.7044 2.00000
22 -19.6965 2.00000
23 -19.6666 2.00000
24 -19.6396 2.00000
25 -19.6332 2.00000
26 -19.6231 2.00000
27 -19.6109 2.00000
28 -19.6076 2.00000
29 -19.5947 2.00000
30 -19.5919 2.00000
31 -18.0707 2.00000
32 -17.6810 2.00000
33 -17.4171 2.00000
34 -17.1290 2.00000
35 -16.6561 2.00000
36 -16.4339 2.00000
37 -16.0193 2.00000
38 -15.9020 2.00000
39 -15.5666 2.00000
40 -15.4591 2.00000
41 -15.3039 2.00000
42 -15.1373 2.00000
43 -15.0944 2.00000
44 -14.8581 2.00000
45 -6.6671 2.00000
46 -6.4102 2.00000
47 -6.0772 2.00000
48 -5.7099 2.00000
49 -5.6432 2.00000
50 -5.2967 2.00000
51 -5.1832 2.00000
52 -4.3100 2.00000
53 -4.1415 2.00000
54 -3.9533 2.00000
55 -3.8333 2.00000
56 -3.5187 2.00000
57 -3.0065 2.00000
58 -2.9094 2.00000
59 -2.7718 2.00000
60 -2.6313 2.00000
61 -2.3887 2.00000
62 -2.1872 2.00000
63 -2.1121 2.00000
64 -2.0042 2.00000
65 -1.7224 2.00000
66 -1.5223 2.00000
67 -1.3284 2.00000
68 -1.1751 2.00000
69 -1.0859 2.00000
70 -0.9313 2.00000
71 -0.8306 2.00000
72 -0.7780 2.00000
73 -0.7182 2.00000
74 -0.6851 2.00000
75 -0.5548 2.00000
76 -0.4753 2.00003
77 -0.4013 2.00024
78 -0.3352 2.00130
79 -0.3116 2.00225
80 -0.2748 2.00492
81 -0.1852 2.02345
82 -0.0971 2.06092
83 -0.0181 2.05745
84 0.0481 1.92533
85 0.1075 1.63518
86 0.2090 0.83800
87 3.0062 -0.00000
88 3.0967 -0.00000
89 4.0854 -0.00000
90 4.7668 -0.00000
91 4.9002 -0.00000
92 5.6183 0.00000
93 6.2613 0.00000
94 6.5144 0.00000
95 7.2366 0.00000
96 7.3983 0.00000
97 7.6845 0.00000
98 8.0450 0.00000
99 8.1664 0.00000
100 8.4118 0.00000
101 8.6544 0.00000
102 8.9400 0.00000
k-point 21 : -0.4000 0.0000 0.3333
band No. band energies occupation
1 -20.7720 2.00000
2 -20.7386 2.00000
3 -20.6329 2.00000
4 -20.5993 2.00000
5 -20.2904 2.00000
6 -20.2705 2.00000
7 -20.1965 2.00000
8 -20.1530 2.00000
9 -20.1027 2.00000
10 -20.0605 2.00000
11 -20.0553 2.00000
12 -20.0216 2.00000
13 -20.0116 2.00000
14 -19.9682 2.00000
15 -19.9154 2.00000
16 -19.9071 2.00000
17 -19.8496 2.00000
18 -19.8325 2.00000
19 -19.7821 2.00000
20 -19.7498 2.00000
21 -19.7030 2.00000
22 -19.6982 2.00000
23 -19.6664 2.00000
24 -19.6368 2.00000
25 -19.6334 2.00000
26 -19.6228 2.00000
27 -19.6104 2.00000
28 -19.6091 2.00000
29 -19.5926 2.00000
30 -19.5917 2.00000
31 -17.9676 2.00000
32 -17.6754 2.00000
33 -17.4217 2.00000
34 -17.2470 2.00000
35 -16.6300 2.00000
36 -16.3932 2.00000
37 -15.9900 2.00000
38 -15.8263 2.00000
39 -15.7093 2.00000
40 -15.4736 2.00000
41 -15.2993 2.00000
42 -15.1502 2.00000
43 -15.1054 2.00000
44 -14.8408 2.00000
45 -6.7245 2.00000
46 -6.4149 2.00000
47 -6.1251 2.00000
48 -5.7536 2.00000
49 -5.3901 2.00000
50 -5.2997 2.00000
51 -4.9156 2.00000
52 -4.5645 2.00000
53 -4.1647 2.00000
54 -3.9940 2.00000
55 -3.8331 2.00000
56 -3.6156 2.00000
57 -2.9871 2.00000
58 -2.8815 2.00000
59 -2.7797 2.00000
60 -2.6805 2.00000
61 -2.4582 2.00000
62 -2.3280 2.00000
63 -2.0807 2.00000
64 -1.7821 2.00000
65 -1.5619 2.00000
66 -1.5215 2.00000
67 -1.2864 2.00000
68 -1.2106 2.00000
69 -1.1147 2.00000
70 -1.0026 2.00000
71 -0.8289 2.00000
72 -0.7706 2.00000
73 -0.7343 2.00000
74 -0.6333 2.00000
75 -0.5525 2.00000
76 -0.4868 2.00002
77 -0.4402 2.00008
78 -0.3516 2.00088
79 -0.2794 2.00449
80 -0.2615 2.00641
81 -0.1916 2.02135
82 -0.0516 2.07081
83 0.0405 1.95001
84 0.0755 1.81339
85 0.1358 1.43848
86 0.1766 1.11136
87 2.9890 -0.00000
88 3.0717 -0.00000
89 4.2289 -0.00000
90 4.7251 -0.00000
91 4.9476 -0.00000
92 5.2939 -0.00000
93 6.1971 0.00000
94 6.4449 0.00000
95 7.2295 0.00000
96 7.5739 0.00000
97 7.6613 0.00000
98 7.9832 0.00000
99 8.1168 0.00000
100 8.3656 0.00000
101 8.5963 0.00000
102 8.7838 0.00000
k-point 22 : 0.0000 -0.4000 0.3333
band No. band energies occupation
1 -20.7701 2.00000
2 -20.7367 2.00000
3 -20.6325 2.00000
4 -20.5984 2.00000
5 -20.2907 2.00000
6 -20.2614 2.00000
7 -20.1946 2.00000
8 -20.1519 2.00000
9 -20.1133 2.00000
10 -20.0584 2.00000
11 -20.0517 2.00000
12 -20.0208 2.00000
13 -20.0073 2.00000
14 -19.9686 2.00000
15 -19.9159 2.00000
16 -19.9005 2.00000
17 -19.8527 2.00000
18 -19.8289 2.00000
19 -19.7839 2.00000
20 -19.7488 2.00000
21 -19.7044 2.00000
22 -19.6965 2.00000
23 -19.6666 2.00000
24 -19.6396 2.00000
25 -19.6332 2.00000
26 -19.6231 2.00000
27 -19.6109 2.00000
28 -19.6076 2.00000
29 -19.5947 2.00000
30 -19.5919 2.00000
31 -18.0709 2.00000
32 -17.6810 2.00000
33 -17.4169 2.00000
34 -17.1289 2.00000
35 -16.6561 2.00000
36 -16.4338 2.00000
37 -16.0193 2.00000
38 -15.9020 2.00000
39 -15.5666 2.00000
40 -15.4590 2.00000
41 -15.3040 2.00000
42 -15.1373 2.00000
43 -15.0945 2.00000
44 -14.8582 2.00000
45 -6.6671 2.00000
46 -6.4102 2.00000
47 -6.0772 2.00000
48 -5.7099 2.00000
49 -5.6431 2.00000
50 -5.2967 2.00000
51 -5.1832 2.00000
52 -4.3101 2.00000
53 -4.1415 2.00000
54 -3.9533 2.00000
55 -3.8333 2.00000
56 -3.5188 2.00000
57 -3.0064 2.00000
58 -2.9094 2.00000
59 -2.7719 2.00000
60 -2.6313 2.00000
61 -2.3886 2.00000
62 -2.1870 2.00000
63 -2.1122 2.00000
64 -2.0042 2.00000
65 -1.7224 2.00000
66 -1.5223 2.00000
67 -1.3286 2.00000
68 -1.1751 2.00000
69 -1.0859 2.00000
70 -0.9311 2.00000
71 -0.8307 2.00000
72 -0.7782 2.00000
73 -0.7182 2.00000
74 -0.6850 2.00000
75 -0.5548 2.00000
76 -0.4753 2.00003
77 -0.4013 2.00024
78 -0.3352 2.00130
79 -0.3116 2.00225
80 -0.2748 2.00493
81 -0.1851 2.02350
82 -0.0970 2.06093
83 -0.0179 2.05731
84 0.0482 1.92514
85 0.1074 1.63563
86 0.2092 0.83623
87 3.0058 -0.00000
88 3.0972 -0.00000
89 4.0851 -0.00000
90 4.7692 -0.00000
91 4.8981 -0.00000
92 5.6188 0.00000
93 6.2586 0.00000
94 6.5159 0.00000
95 7.2369 0.00000
96 7.4098 0.00000
97 7.6822 0.00000
98 7.9876 0.00000
99 8.2288 0.00000
100 8.3805 0.00000
101 8.6860 0.00000
102 8.9799 0.00000
k-point 23 : 0.2000 0.2000 0.3333
band No. band energies occupation
1 -20.7514 2.00000
2 -20.7116 2.00000
3 -20.6165 2.00000
4 -20.5723 2.00000
5 -20.3217 2.00000
6 -20.2188 2.00000
7 -20.2097 2.00000
8 -20.1558 2.00000
9 -20.1075 2.00000
10 -20.0799 2.00000
11 -20.0750 2.00000
12 -20.0546 2.00000
13 -19.9927 2.00000
14 -19.9697 2.00000
15 -19.9669 2.00000
16 -19.9167 2.00000
17 -19.8961 2.00000
18 -19.8551 2.00000
19 -19.7831 2.00000
20 -19.7507 2.00000
21 -19.7025 2.00000
22 -19.6980 2.00000
23 -19.6672 2.00000
24 -19.6377 2.00000
25 -19.6337 2.00000
26 -19.6238 2.00000
27 -19.6040 2.00000
28 -19.6028 2.00000
29 -19.5920 2.00000
30 -19.5905 2.00000
31 -18.1008 2.00000
32 -17.6248 2.00000
33 -17.3820 2.00000
34 -17.0700 2.00000
35 -16.3925 2.00000
36 -16.2370 2.00000
37 -16.0196 2.00000
38 -15.9143 2.00000
39 -15.8609 2.00000
40 -15.6209 2.00000
41 -15.5135 2.00000
42 -15.0941 2.00000
43 -15.0021 2.00000
44 -14.8043 2.00000
45 -7.0642 2.00000
46 -6.9286 2.00000
47 -6.3895 2.00000
48 -5.7202 2.00000
49 -5.5563 2.00000
50 -4.7598 2.00000
51 -4.3865 2.00000
52 -4.3079 2.00000
53 -3.7143 2.00000
54 -3.4912 2.00000
55 -3.3238 2.00000
56 -3.2224 2.00000
57 -3.1594 2.00000
58 -2.9904 2.00000
59 -2.7754 2.00000
60 -2.6060 2.00000
61 -2.5192 2.00000
62 -2.4442 2.00000
63 -2.1001 2.00000
64 -2.0741 2.00000
65 -1.9203 2.00000
66 -1.5357 2.00000
67 -1.4486 2.00000
68 -1.2871 2.00000
69 -1.2197 2.00000
70 -0.9764 2.00000
71 -0.8435 2.00000
72 -0.7304 2.00000
73 -0.6966 2.00000
74 -0.6375 2.00000
75 -0.6068 2.00000
76 -0.5571 2.00000
77 -0.4471 2.00006
78 -0.4018 2.00024
79 -0.3315 2.00142
80 -0.1470 2.03851
81 -0.0882 2.06427
82 -0.0500 2.07070
83 -0.0002 2.03826
84 0.0730 1.82524
85 0.0837 1.77271
86 0.2354 0.62507
87 2.0803 -0.00000
88 2.6918 -0.00000
89 3.7851 -0.00000
90 4.4371 -0.00000
91 5.2916 -0.00000
92 5.6206 0.00000
93 6.0166 0.00000
94 6.4553 0.00000
95 6.9422 0.00000
96 7.5468 0.00000
97 7.6730 0.00000
98 7.8635 0.00000
99 8.0200 0.00000
100 8.2331 0.00000
101 8.6549 0.00000
102 8.9916 0.00000
k-point 24 : -0.2000 0.2000 0.3333
band No. band energies occupation
1 -20.7805 2.00000
2 -20.6836 2.00000
3 -20.6197 2.00000
4 -20.5684 2.00000
5 -20.3299 2.00000
6 -20.2488 2.00000
7 -20.1804 2.00000
8 -20.1622 2.00000
9 -20.1161 2.00000
10 -20.0966 2.00000
11 -20.0681 2.00000
12 -20.0195 2.00000
13 -19.9852 2.00000
14 -19.9701 2.00000
15 -19.9176 2.00000
16 -19.9155 2.00000
17 -19.9043 2.00000
18 -19.8415 2.00000
19 -19.8280 2.00000
20 -19.7501 2.00000
21 -19.7043 2.00000
22 -19.6908 2.00000
23 -19.6629 2.00000
24 -19.6335 2.00000
25 -19.6269 2.00000
26 -19.6232 2.00000
27 -19.6110 2.00000
28 -19.6094 2.00000
29 -19.5939 2.00000
30 -19.5913 2.00000
31 -18.1060 2.00000
32 -17.8036 2.00000
33 -17.2819 2.00000
34 -17.0758 2.00000
35 -16.3793 2.00000
36 -16.2591 2.00000
37 -16.0278 2.00000
38 -15.8744 2.00000
39 -15.7904 2.00000
40 -15.5466 2.00000
41 -15.3309 2.00000
42 -15.2901 2.00000
43 -15.0293 2.00000
44 -14.8599 2.00000
45 -7.1837 2.00000
46 -6.8650 2.00000
47 -6.1988 2.00000
48 -5.9451 2.00000
49 -5.3152 2.00000
50 -4.9921 2.00000
51 -4.6229 2.00000
52 -4.1571 2.00000
53 -3.8188 2.00000
54 -3.5741 2.00000
55 -3.3235 2.00000
56 -3.0938 2.00000
57 -3.0425 2.00000
58 -2.8807 2.00000
59 -2.7361 2.00000
60 -2.6935 2.00000
61 -2.5705 2.00000
62 -2.4012 2.00000
63 -2.1376 2.00000
64 -1.9096 2.00000
65 -1.7947 2.00000
66 -1.5507 2.00000
67 -1.4773 2.00000
68 -1.2938 2.00000
69 -1.1030 2.00000
70 -1.0766 2.00000
71 -0.8561 2.00000
72 -0.8109 2.00000
73 -0.6858 2.00000
74 -0.6447 2.00000
75 -0.5969 2.00000
76 -0.5197 2.00001
77 -0.4655 2.00004
78 -0.4012 2.00024
79 -0.2923 2.00343
80 -0.2096 2.01615
81 -0.1438 2.03996
82 -0.0691 2.06956
83 -0.0274 2.06379
84 0.0482 1.92505
85 0.1795 1.08692
86 0.2859 0.28140
87 2.0141 -0.00000
88 2.7319 -0.00000
89 3.5776 -0.00000
90 4.3465 -0.00000
91 5.4322 -0.00000
92 5.7016 0.00000
93 6.2222 0.00000
94 6.3209 0.00000
95 6.9145 0.00000
96 7.3976 0.00000
97 7.6448 0.00000
98 7.8778 0.00000
99 8.0071 0.00000
100 8.3140 0.00000
101 8.6269 0.00000
102 9.0623 0.00000
k-point 25 : -0.2000 -0.2000 0.3333
band No. band energies occupation
1 -20.7514 2.00000
2 -20.7116 2.00000
3 -20.6165 2.00000
4 -20.5723 2.00000
5 -20.3217 2.00000
6 -20.2188 2.00000
7 -20.2097 2.00000
8 -20.1558 2.00000
9 -20.1075 2.00000
10 -20.0799 2.00000
11 -20.0750 2.00000
12 -20.0546 2.00000
13 -19.9927 2.00000
14 -19.9697 2.00000
15 -19.9669 2.00000
16 -19.9167 2.00000
17 -19.8961 2.00000
18 -19.8551 2.00000
19 -19.7831 2.00000
20 -19.7507 2.00000
21 -19.7025 2.00000
22 -19.6980 2.00000
23 -19.6672 2.00000
24 -19.6377 2.00000
25 -19.6337 2.00000
26 -19.6238 2.00000
27 -19.6040 2.00000
28 -19.6028 2.00000
29 -19.5919 2.00000
30 -19.5905 2.00000
31 -18.1008 2.00000
32 -17.6248 2.00000
33 -17.3819 2.00000
34 -17.0701 2.00000
35 -16.3925 2.00000
36 -16.2370 2.00000
37 -16.0197 2.00000
38 -15.9143 2.00000
39 -15.8608 2.00000
40 -15.6209 2.00000
41 -15.5136 2.00000
42 -15.0941 2.00000
43 -15.0022 2.00000
44 -14.8043 2.00000
45 -7.0642 2.00000
46 -6.9285 2.00000
47 -6.3895 2.00000
48 -5.7202 2.00000
49 -5.5564 2.00000
50 -4.7598 2.00000
51 -4.3865 2.00000
52 -4.3079 2.00000
53 -3.7143 2.00000
54 -3.4912 2.00000
55 -3.3240 2.00000
56 -3.2223 2.00000
57 -3.1595 2.00000
58 -2.9904 2.00000
59 -2.7754 2.00000
60 -2.6061 2.00000
61 -2.5189 2.00000
62 -2.4440 2.00000
63 -2.1001 2.00000
64 -2.0741 2.00000
65 -1.9203 2.00000
66 -1.5356 2.00000
67 -1.4485 2.00000
68 -1.2871 2.00000
69 -1.2195 2.00000
70 -0.9764 2.00000
71 -0.8435 2.00000
72 -0.7305 2.00000
73 -0.6966 2.00000
74 -0.6374 2.00000
75 -0.6068 2.00000
76 -0.5572 2.00000
77 -0.4471 2.00006
78 -0.4019 2.00024
79 -0.3318 2.00141
80 -0.1470 2.03853
81 -0.0883 2.06424
82 -0.0501 2.07071
83 -0.0003 2.03834
84 0.0731 1.82493
85 0.0836 1.77302
86 0.2352 0.62607
87 2.0803 -0.00000
88 2.6917 -0.00000
89 3.7853 -0.00000
90 4.4371 -0.00000
91 5.2920 -0.00000
92 5.6201 0.00000
93 6.0169 0.00000
94 6.4517 0.00000
95 6.9391 0.00000
96 7.5850 0.00000
97 7.6749 0.00000
98 7.8487 0.00000
99 7.9765 0.00000
100 8.2705 0.00000
101 8.5967 0.00000
102 9.0326 0.00000
k-point 26 : 0.2000 -0.2000 0.3333
band No. band energies occupation
1 -20.7805 2.00000
2 -20.6836 2.00000
3 -20.6197 2.00000
4 -20.5684 2.00000
5 -20.3299 2.00000
6 -20.2488 2.00000
7 -20.1805 2.00000
8 -20.1622 2.00000
9 -20.1161 2.00000
10 -20.0966 2.00000
11 -20.0681 2.00000
12 -20.0195 2.00000
13 -19.9852 2.00000
14 -19.9701 2.00000
15 -19.9176 2.00000
16 -19.9155 2.00000
17 -19.9043 2.00000
18 -19.8415 2.00000
19 -19.8280 2.00000
20 -19.7501 2.00000
21 -19.7043 2.00000
22 -19.6908 2.00000
23 -19.6629 2.00000
24 -19.6335 2.00000
25 -19.6269 2.00000
26 -19.6232 2.00000
27 -19.6110 2.00000
28 -19.6094 2.00000
29 -19.5939 2.00000
30 -19.5913 2.00000
31 -18.1060 2.00000
32 -17.8035 2.00000
33 -17.2819 2.00000
34 -17.0758 2.00000
35 -16.3793 2.00000
36 -16.2591 2.00000
37 -16.0279 2.00000
38 -15.8743 2.00000
39 -15.7903 2.00000
40 -15.5466 2.00000
41 -15.3309 2.00000
42 -15.2902 2.00000
43 -15.0293 2.00000
44 -14.8598 2.00000
45 -7.1837 2.00000
46 -6.8650 2.00000
47 -6.1989 2.00000
48 -5.9451 2.00000
49 -5.3152 2.00000
50 -4.9920 2.00000
51 -4.6229 2.00000
52 -4.1569 2.00000
53 -3.8189 2.00000
54 -3.5740 2.00000
55 -3.3235 2.00000
56 -3.0938 2.00000
57 -3.0425 2.00000
58 -2.8807 2.00000
59 -2.7361 2.00000
60 -2.6935 2.00000
61 -2.5707 2.00000
62 -2.4011 2.00000
63 -2.1376 2.00000
64 -1.9095 2.00000
65 -1.7948 2.00000
66 -1.5509 2.00000
67 -1.4772 2.00000
68 -1.2937 2.00000
69 -1.1030 2.00000
70 -1.0768 2.00000
71 -0.8560 2.00000
72 -0.8110 2.00000
73 -0.6859 2.00000
74 -0.6448 2.00000
75 -0.5968 2.00000
76 -0.5198 2.00001
77 -0.4653 2.00004
78 -0.4013 2.00024
79 -0.2921 2.00344
80 -0.2097 2.01612
81 -0.1437 2.03998
82 -0.0692 2.06955
83 -0.0273 2.06372
84 0.0480 1.92582
85 0.1794 1.08725
86 0.2860 0.28058
87 2.0141 -0.00000
88 2.7323 -0.00000
89 3.5770 -0.00000
90 4.3473 -0.00000
91 5.4319 -0.00000
92 5.7005 0.00000
93 6.2208 0.00000
94 6.3245 0.00000
95 6.9209 0.00000
96 7.3933 0.00000
97 7.6312 0.00000
98 7.8627 0.00000
99 8.0243 0.00000
100 8.3228 0.00000
101 8.6217 0.00000
102 9.0773 0.00000
k-point 27 : 0.4000 0.2000 0.3333
band No. band energies occupation
1 -20.7322 2.00000
2 -20.7200 2.00000
3 -20.6290 2.00000
4 -20.5846 2.00000
5 -20.2964 2.00000
6 -20.2524 2.00000
7 -20.1979 2.00000
8 -20.1576 2.00000
9 -20.1373 2.00000
10 -20.0916 2.00000
11 -20.0671 2.00000
12 -20.0548 2.00000
13 -20.0329 2.00000
14 -19.9670 2.00000
15 -19.9331 2.00000
16 -19.9148 2.00000
17 -19.9074 2.00000
18 -19.8519 2.00000
19 -19.7852 2.00000
20 -19.7487 2.00000
21 -19.7010 2.00000
22 -19.6969 2.00000
23 -19.6653 2.00000
24 -19.6369 2.00000
25 -19.6318 2.00000
26 -19.6232 2.00000
27 -19.6056 2.00000
28 -19.6038 2.00000
29 -19.5917 2.00000
30 -19.5903 2.00000
31 -17.8663 2.00000
32 -17.4291 2.00000
33 -17.3379 2.00000
34 -17.2062 2.00000
35 -16.5636 2.00000
36 -16.2818 2.00000
37 -15.9778 2.00000
38 -15.8888 2.00000
39 -15.7549 2.00000
40 -15.6398 2.00000
41 -15.4181 2.00000
42 -15.2296 2.00000
43 -15.2001 2.00000
44 -14.8960 2.00000
45 -6.7042 2.00000
46 -6.5148 2.00000
47 -6.1547 2.00000
48 -5.9669 2.00000
49 -5.8888 2.00000
50 -5.0563 2.00000
51 -4.9099 2.00000
52 -4.4982 2.00000
53 -3.8951 2.00000
54 -3.7693 2.00000
55 -3.5048 2.00000
56 -3.3574 2.00000
57 -3.0866 2.00000
58 -2.9455 2.00000
59 -2.7960 2.00000
60 -2.5812 2.00000
61 -2.4585 2.00000
62 -2.4079 2.00000
63 -2.2488 2.00000
64 -1.9998 2.00000
65 -1.7748 2.00000
66 -1.4297 2.00000
67 -1.2712 2.00000
68 -1.1685 2.00000
69 -1.0582 2.00000
70 -0.9591 2.00000
71 -0.8280 2.00000
72 -0.7502 2.00000
73 -0.6442 2.00000
74 -0.6144 2.00000
75 -0.5664 2.00000
76 -0.5475 2.00000
77 -0.4121 2.00018
78 -0.3426 2.00109
79 -0.2575 2.00693
80 -0.1767 2.02644
81 -0.0672 2.06990
82 -0.0116 2.05164
83 0.0183 2.00657
84 0.1002 1.68014
85 0.1148 1.58743
86 0.2042 0.87830
87 2.7097 -0.00000
88 3.2202 -0.00000
89 4.2242 -0.00000
90 4.5529 -0.00000
91 4.8983 -0.00000
92 5.2107 -0.00000
93 6.2875 0.00000
94 6.5541 0.00000
95 7.3265 0.00000
96 7.6580 0.00000
97 7.7772 0.00000
98 7.9650 0.00000
99 8.1949 0.00000
100 8.2973 0.00000
101 8.6566 0.00000
102 8.8245 0.00000
k-point 28 : -0.2000 0.4000 0.3333
band No. band energies occupation
1 -20.7647 2.00000
2 -20.6827 2.00000
3 -20.6257 2.00000
4 -20.5911 2.00000
5 -20.2920 2.00000
6 -20.2559 2.00000
7 -20.1853 2.00000
8 -20.1678 2.00000
9 -20.1498 2.00000
10 -20.1095 2.00000
11 -20.0613 2.00000
12 -20.0383 2.00000
13 -20.0202 2.00000
14 -19.9673 2.00000
15 -19.9200 2.00000
16 -19.9144 2.00000
17 -19.8652 2.00000
18 -19.8490 2.00000
19 -19.8281 2.00000
20 -19.7480 2.00000
21 -19.7029 2.00000
22 -19.6920 2.00000
23 -19.6630 2.00000
24 -19.6343 2.00000
25 -19.6286 2.00000
26 -19.6225 2.00000
27 -19.6104 2.00000
28 -19.6081 2.00000
29 -19.5940 2.00000
30 -19.5906 2.00000
31 -17.9650 2.00000
32 -17.5748 2.00000
33 -17.2655 2.00000
34 -17.0713 2.00000
35 -16.5244 2.00000
36 -16.4098 2.00000
37 -15.9755 2.00000
38 -15.8719 2.00000
39 -15.6403 2.00000
40 -15.5574 2.00000
41 -15.4224 2.00000
42 -15.2483 2.00000
43 -15.1803 2.00000
44 -14.9931 2.00000
45 -6.7947 2.00000
46 -6.4292 2.00000
47 -6.0860 2.00000
48 -5.9998 2.00000
49 -5.7593 2.00000
50 -5.3263 2.00000
51 -5.1237 2.00000
52 -4.3262 2.00000
53 -3.9001 2.00000
54 -3.6870 2.00000
55 -3.5213 2.00000
56 -3.4135 2.00000
57 -3.1053 2.00000
58 -2.8217 2.00000
59 -2.7008 2.00000
60 -2.5584 2.00000
61 -2.4747 2.00000
62 -2.3742 2.00000
63 -2.1886 2.00000
64 -2.1146 2.00000
65 -1.7789 2.00000
66 -1.5127 2.00000
67 -1.2259 2.00000
68 -1.1744 2.00000
69 -1.0020 2.00000
70 -0.9387 2.00000
71 -0.8889 2.00000
72 -0.7601 2.00000
73 -0.6908 2.00000
74 -0.6054 2.00000
75 -0.5469 2.00000
76 -0.4959 2.00001
77 -0.4391 2.00008
78 -0.3194 2.00188
79 -0.2187 2.01392
80 -0.1741 2.02739
81 -0.1343 2.04427
82 -0.0655 2.07015
83 -0.0264 2.06323
84 0.0798 1.79266
85 0.1518 1.31518
86 0.2356 0.62326
87 2.6553 -0.00000
88 3.2905 -0.00000
89 3.9070 -0.00000
90 4.4080 -0.00000
91 5.1205 -0.00000
92 5.5283 0.00000
93 6.3683 0.00000
94 6.5501 0.00000
95 7.3324 0.00000
96 7.4358 0.00000
97 7.7488 0.00000
98 8.0977 0.00000
99 8.2125 0.00000
100 8.4012 0.00000
101 8.6557 0.00000
102 8.9231 0.00000
k-point 29 : -0.4000 -0.2000 0.3333
band No. band energies occupation
1 -20.7322 2.00000
2 -20.7200 2.00000
3 -20.6290 2.00000
4 -20.5846 2.00000
5 -20.2963 2.00000
6 -20.2524 2.00000
7 -20.1979 2.00000
8 -20.1576 2.00000
9 -20.1373 2.00000
10 -20.0917 2.00000
11 -20.0672 2.00000
12 -20.0548 2.00000
13 -20.0329 2.00000
14 -19.9670 2.00000
15 -19.9331 2.00000
16 -19.9148 2.00000
17 -19.9074 2.00000
18 -19.8519 2.00000
19 -19.7852 2.00000
20 -19.7487 2.00000
21 -19.7010 2.00000
22 -19.6969 2.00000
23 -19.6653 2.00000
24 -19.6369 2.00000
25 -19.6318 2.00000
26 -19.6232 2.00000
27 -19.6056 2.00000
28 -19.6038 2.00000
29 -19.5917 2.00000
30 -19.5903 2.00000
31 -17.8663 2.00000
32 -17.4291 2.00000
33 -17.3379 2.00000
34 -17.2061 2.00000
35 -16.5637 2.00000
36 -16.2818 2.00000
37 -15.9778 2.00000
38 -15.8888 2.00000
39 -15.7548 2.00000
40 -15.6399 2.00000
41 -15.4182 2.00000
42 -15.2297 2.00000
43 -15.2000 2.00000
44 -14.8959 2.00000
45 -6.7042 2.00000
46 -6.5148 2.00000
47 -6.1548 2.00000
48 -5.9669 2.00000
49 -5.8887 2.00000
50 -5.0564 2.00000
51 -4.9101 2.00000
52 -4.4983 2.00000
53 -3.8951 2.00000
54 -3.7691 2.00000
55 -3.5048 2.00000
56 -3.3573 2.00000
57 -3.0865 2.00000
58 -2.9455 2.00000
59 -2.7960 2.00000
60 -2.5812 2.00000
61 -2.4585 2.00000
62 -2.4080 2.00000
63 -2.2491 2.00000
64 -1.9999 2.00000
65 -1.7749 2.00000
66 -1.4296 2.00000
67 -1.2711 2.00000
68 -1.1684 2.00000
69 -1.0581 2.00000
70 -0.9590 2.00000
71 -0.8281 2.00000
72 -0.7502 2.00000
73 -0.6440 2.00000
74 -0.6141 2.00000
75 -0.5668 2.00000
76 -0.5475 2.00000
77 -0.4122 2.00018
78 -0.3424 2.00110
79 -0.2575 2.00693
80 -0.1765 2.02650
81 -0.0671 2.06990
82 -0.0116 2.05164
83 0.0181 2.00689
84 0.1002 1.68008
85 0.1149 1.58700
86 0.2043 0.87766
87 2.7098 -0.00000
88 3.2202 -0.00000
89 4.2238 -0.00000
90 4.5534 -0.00000
91 4.8986 -0.00000
92 5.2102 -0.00000
93 6.2862 0.00000
94 6.5540 0.00000
95 7.3316 0.00000
96 7.6448 0.00000
97 7.8018 0.00000
98 7.9522 0.00000
99 8.1506 0.00000
100 8.3653 0.00000
101 8.6068 0.00000
102 8.9297 0.00000
k-point 30 : 0.2000 -0.4000 0.3333
band No. band energies occupation
1 -20.7647 2.00000
2 -20.6827 2.00000
3 -20.6257 2.00000
4 -20.5911 2.00000
5 -20.2920 2.00000
6 -20.2559 2.00000
7 -20.1853 2.00000
8 -20.1678 2.00000
9 -20.1498 2.00000
10 -20.1095 2.00000
11 -20.0613 2.00000
12 -20.0383 2.00000
13 -20.0202 2.00000
14 -19.9673 2.00000
15 -19.9200 2.00000
16 -19.9144 2.00000
17 -19.8652 2.00000
18 -19.8490 2.00000
19 -19.8281 2.00000
20 -19.7480 2.00000
21 -19.7029 2.00000
22 -19.6920 2.00000
23 -19.6630 2.00000
24 -19.6343 2.00000
25 -19.6286 2.00000
26 -19.6225 2.00000
27 -19.6104 2.00000
28 -19.6081 2.00000
29 -19.5940 2.00000
30 -19.5906 2.00000
31 -17.9650 2.00000
32 -17.5748 2.00000
33 -17.2655 2.00000
34 -17.0712 2.00000
35 -16.5244 2.00000
36 -16.4098 2.00000
37 -15.9755 2.00000
38 -15.8719 2.00000
39 -15.6403 2.00000
40 -15.5573 2.00000
41 -15.4224 2.00000
42 -15.2483 2.00000
43 -15.1804 2.00000
44 -14.9932 2.00000
45 -6.7946 2.00000
46 -6.4292 2.00000
47 -6.0860 2.00000
48 -5.9998 2.00000
49 -5.7593 2.00000
50 -5.3264 2.00000
51 -5.1237 2.00000
52 -4.3262 2.00000
53 -3.9000 2.00000
54 -3.6870 2.00000
55 -3.5213 2.00000
56 -3.4135 2.00000
57 -3.1052 2.00000
58 -2.8219 2.00000
59 -2.7008 2.00000
60 -2.5584 2.00000
61 -2.4746 2.00000
62 -2.3743 2.00000
63 -2.1886 2.00000
64 -2.1147 2.00000
65 -1.7790 2.00000
66 -1.5126 2.00000
67 -1.2258 2.00000
68 -1.1744 2.00000
69 -1.0021 2.00000
70 -0.9387 2.00000
71 -0.8889 2.00000
72 -0.7603 2.00000
73 -0.6906 2.00000
74 -0.6054 2.00000
75 -0.5468 2.00000
76 -0.4960 2.00001
77 -0.4392 2.00008
78 -0.3193 2.00189
79 -0.2187 2.01391
80 -0.1740 2.02743
81 -0.1342 2.04431
82 -0.0658 2.07012
83 -0.0264 2.06322
84 0.0798 1.79243
85 0.1519 1.31453
86 0.2357 0.62268
87 2.6552 -0.00000
88 3.2906 -0.00000
89 3.9072 -0.00000
90 4.4080 -0.00000
91 5.1202 -0.00000
92 5.5285 0.00000
93 6.3659 0.00000
94 6.5514 0.00000
95 7.3237 0.00000
96 7.5040 0.00000
97 7.6656 0.00000
98 8.0952 0.00000
99 8.2016 0.00000
100 8.4847 0.00000
101 8.5801 0.00000
102 9.0323 0.00000
k-point 31 : -0.4000 0.2000 -0.3333
band No. band energies occupation
1 -20.7660 2.00000
2 -20.6835 2.00000
3 -20.6259 2.00000
4 -20.5927 2.00000
5 -20.2926 2.00000
6 -20.2581 2.00000
7 -20.1874 2.00000
8 -20.1690 2.00000
9 -20.1508 2.00000
10 -20.1055 2.00000
11 -20.0610 2.00000
12 -20.0412 2.00000
13 -20.0205 2.00000
14 -19.9671 2.00000
15 -19.9233 2.00000
16 -19.9141 2.00000
17 -19.8657 2.00000
18 -19.8471 2.00000
19 -19.8302 2.00000
20 -19.7483 2.00000
21 -19.7024 2.00000
22 -19.6928 2.00000
23 -19.6629 2.00000
24 -19.6320 2.00000
25 -19.6292 2.00000
26 -19.6221 2.00000
27 -19.6105 2.00000
28 -19.6091 2.00000
29 -19.5926 2.00000
30 -19.5905 2.00000
31 -17.8862 2.00000
32 -17.5712 2.00000
33 -17.2888 2.00000
34 -17.1580 2.00000
35 -16.5014 2.00000
36 -16.3594 2.00000
37 -15.9432 2.00000
38 -15.8354 2.00000
39 -15.7108 2.00000
40 -15.6069 2.00000
41 -15.4059 2.00000
42 -15.2704 2.00000
43 -15.1866 2.00000
44 -14.9765 2.00000
45 -6.8527 2.00000
46 -6.3494 2.00000
47 -6.1115 2.00000
48 -6.0030 2.00000
49 -5.7724 2.00000
50 -5.2842 2.00000
51 -4.9999 2.00000
52 -4.4014 2.00000
53 -3.8748 2.00000
54 -3.7938 2.00000
55 -3.5904 2.00000
56 -3.3178 2.00000
57 -3.0343 2.00000
58 -2.8590 2.00000
59 -2.8100 2.00000
60 -2.6132 2.00000
61 -2.4761 2.00000
62 -2.4151 2.00000
63 -2.1825 2.00000
64 -2.0165 2.00000
65 -1.6440 2.00000
66 -1.4550 2.00000
67 -1.2738 2.00000
68 -1.1990 2.00000
69 -1.0607 2.00000
70 -0.8988 2.00000
71 -0.8510 2.00000
72 -0.7403 2.00000
73 -0.6924 2.00000
74 -0.6251 2.00000
75 -0.5574 2.00000
76 -0.5311 2.00000
77 -0.4310 2.00010
78 -0.3009 2.00285
79 -0.2790 2.00452
80 -0.1612 2.03244
81 -0.1149 2.05321
82 -0.0336 2.06676
83 0.0119 2.01905
84 0.0531 1.90795
85 0.1561 1.28062
86 0.2604 0.44181
87 2.6402 -0.00000
88 3.2860 -0.00000
89 4.0176 -0.00000
90 4.3970 -0.00000
91 5.1048 -0.00000
92 5.3350 -0.00000
93 6.3489 0.00000
94 6.5056 0.00000
95 7.3457 0.00000
96 7.5275 0.00000
97 7.7290 0.00000
98 8.0682 0.00000
99 8.1341 0.00000
100 8.4038 0.00000
101 8.5903 0.00000
102 8.8871 0.00000
k-point 32 : 0.2000 0.4000 -0.3333
band No. band energies occupation
1 -20.7310 2.00000
2 -20.7184 2.00000
3 -20.6291 2.00000
4 -20.5841 2.00000
5 -20.2970 2.00000
6 -20.2452 2.00000
7 -20.1974 2.00000
8 -20.1568 2.00000
9 -20.1391 2.00000
10 -20.0949 2.00000
11 -20.0615 2.00000
12 -20.0539 2.00000
13 -20.0347 2.00000
14 -19.9671 2.00000
15 -19.9404 2.00000
16 -19.9140 2.00000
17 -19.8959 2.00000
18 -19.8538 2.00000
19 -19.7867 2.00000
20 -19.7483 2.00000
21 -19.7014 2.00000
22 -19.6960 2.00000
23 -19.6652 2.00000
24 -19.6377 2.00000
25 -19.6318 2.00000
26 -19.6233 2.00000
27 -19.6054 2.00000
28 -19.6044 2.00000
29 -19.5926 2.00000
30 -19.5905 2.00000
31 -17.9472 2.00000
32 -17.4347 2.00000
33 -17.3208 2.00000
34 -17.1159 2.00000
35 -16.5796 2.00000
36 -16.3477 2.00000
37 -15.9994 2.00000
38 -15.8783 2.00000
39 -15.7351 2.00000
40 -15.6028 2.00000
41 -15.4087 2.00000
42 -15.2171 2.00000
43 -15.1971 2.00000
44 -14.9045 2.00000
45 -6.6373 2.00000
46 -6.5097 2.00000
47 -6.2058 2.00000
48 -6.0032 2.00000
49 -5.9183 2.00000
50 -5.0645 2.00000
51 -4.9917 2.00000
52 -4.4057 2.00000
53 -3.9251 2.00000
54 -3.6889 2.00000
55 -3.5151 2.00000
56 -3.3789 2.00000
57 -3.0586 2.00000
58 -2.9360 2.00000
59 -2.7495 2.00000
60 -2.5742 2.00000
61 -2.4823 2.00000
62 -2.4176 2.00000
63 -2.2028 2.00000
64 -2.0029 2.00000
65 -1.8384 2.00000
66 -1.5361 2.00000
67 -1.3135 2.00000
68 -1.1560 2.00000
69 -1.0315 2.00000
70 -0.9474 2.00000
71 -0.8186 2.00000
72 -0.7721 2.00000
73 -0.6498 2.00000
74 -0.6255 2.00000
75 -0.5570 2.00000
76 -0.4929 2.00002
77 -0.4523 2.00005
78 -0.3014 2.00281
79 -0.1912 2.02148
80 -0.1416 2.04094
81 -0.1070 2.05675
82 -0.0768 2.06782
83 -0.0141 2.05408
84 0.0632 1.86841
85 0.1108 1.61406
86 0.2248 0.70816
87 2.7151 -0.00000
88 3.2353 -0.00000
89 4.0879 -0.00000
90 4.4447 -0.00000
91 5.1369 -0.00000
92 5.3213 -0.00000
93 6.3120 0.00000
94 6.5920 0.00000
95 7.3164 0.00000
96 7.5103 0.00000
97 7.7843 0.00000
98 8.0671 0.00000
99 8.2004 0.00000
100 8.4777 0.00000
101 8.6640 0.00000
102 8.8348 0.00000
k-point 33 : 0.4000 -0.2000 -0.3333
band No. band energies occupation
1 -20.7660 2.00000
2 -20.6835 2.00000
3 -20.6259 2.00000
4 -20.5927 2.00000
5 -20.2926 2.00000
6 -20.2581 2.00000
7 -20.1874 2.00000
8 -20.1689 2.00000
9 -20.1508 2.00000
10 -20.1055 2.00000
11 -20.0610 2.00000
12 -20.0412 2.00000
13 -20.0205 2.00000
14 -19.9671 2.00000
15 -19.9233 2.00000
16 -19.9141 2.00000
17 -19.8657 2.00000
18 -19.8471 2.00000
19 -19.8302 2.00000
20 -19.7483 2.00000
21 -19.7024 2.00000
22 -19.6928 2.00000
23 -19.6629 2.00000
24 -19.6320 2.00000
25 -19.6292 2.00000
26 -19.6221 2.00000
27 -19.6105 2.00000
28 -19.6091 2.00000
29 -19.5926 2.00000
30 -19.5905 2.00000
31 -17.8863 2.00000
32 -17.5713 2.00000
33 -17.2888 2.00000
34 -17.1580 2.00000
35 -16.5015 2.00000
36 -16.3593 2.00000
37 -15.9433 2.00000
38 -15.8354 2.00000
39 -15.7108 2.00000
40 -15.6069 2.00000
41 -15.4058 2.00000
42 -15.2704 2.00000
43 -15.1867 2.00000
44 -14.9764 2.00000
45 -6.8527 2.00000
46 -6.3495 2.00000
47 -6.1114 2.00000
48 -6.0031 2.00000
49 -5.7724 2.00000
50 -5.2841 2.00000
51 -4.9999 2.00000
52 -4.4015 2.00000
53 -3.8749 2.00000
54 -3.7937 2.00000
55 -3.5904 2.00000
56 -3.3178 2.00000
57 -3.0342 2.00000
58 -2.8590 2.00000
59 -2.8100 2.00000
60 -2.6133 2.00000
61 -2.4761 2.00000
62 -2.4151 2.00000
63 -2.1823 2.00000
64 -2.0165 2.00000
65 -1.6440 2.00000
66 -1.4549 2.00000
67 -1.2739 2.00000
68 -1.1990 2.00000
69 -1.0608 2.00000
70 -0.8986 2.00000
71 -0.8510 2.00000
72 -0.7401 2.00000
73 -0.6928 2.00000
74 -0.6249 2.00000
75 -0.5573 2.00000
76 -0.5313 2.00000
77 -0.4311 2.00010
78 -0.3009 2.00285
79 -0.2787 2.00455
80 -0.1614 2.03238
81 -0.1147 2.05330
82 -0.0334 2.06668
83 0.0117 2.01933
84 0.0532 1.90754
85 0.1560 1.28164
86 0.2604 0.44171
87 2.6402 -0.00000
88 3.2859 -0.00000
89 4.0174 -0.00000
90 4.3972 -0.00000
91 5.1051 -0.00000
92 5.3344 -0.00000
93 6.3486 0.00000
94 6.5053 0.00000
95 7.3410 0.00000
96 7.5286 0.00000
97 7.7407 0.00000
98 8.0426 0.00000
99 8.1437 0.00000
100 8.4505 0.00000
101 8.5812 0.00000
102 8.8526 0.00000
k-point 34 : -0.2000 -0.4000 -0.3333
band No. band energies occupation
1 -20.7310 2.00000
2 -20.7184 2.00000
3 -20.6291 2.00000
4 -20.5841 2.00000
5 -20.2970 2.00000
6 -20.2452 2.00000
7 -20.1974 2.00000
8 -20.1568 2.00000
9 -20.1392 2.00000
10 -20.0949 2.00000
11 -20.0615 2.00000
12 -20.0539 2.00000
13 -20.0347 2.00000
14 -19.9671 2.00000
15 -19.9404 2.00000
16 -19.9140 2.00000
17 -19.8959 2.00000
18 -19.8538 2.00000
19 -19.7867 2.00000
20 -19.7483 2.00000
21 -19.7014 2.00000
22 -19.6960 2.00000
23 -19.6652 2.00000
24 -19.6377 2.00000
25 -19.6318 2.00000
26 -19.6233 2.00000
27 -19.6054 2.00000
28 -19.6044 2.00000
29 -19.5926 2.00000
30 -19.5905 2.00000
31 -17.9471 2.00000
32 -17.4347 2.00000
33 -17.3208 2.00000
34 -17.1159 2.00000
35 -16.5795 2.00000
36 -16.3478 2.00000
37 -15.9993 2.00000
38 -15.8783 2.00000
39 -15.7352 2.00000
40 -15.6028 2.00000
41 -15.4088 2.00000
42 -15.2171 2.00000
43 -15.1971 2.00000
44 -14.9045 2.00000
45 -6.6374 2.00000
46 -6.5097 2.00000
47 -6.2058 2.00000
48 -6.0032 2.00000
49 -5.9183 2.00000
50 -5.0645 2.00000
51 -4.9917 2.00000
52 -4.4058 2.00000
53 -3.9250 2.00000
54 -3.6889 2.00000
55 -3.5151 2.00000
56 -3.3790 2.00000
57 -3.0585 2.00000
58 -2.9363 2.00000
59 -2.7494 2.00000
60 -2.5744 2.00000
61 -2.4822 2.00000
62 -2.4175 2.00000
63 -2.2028 2.00000
64 -2.0030 2.00000
65 -1.8382 2.00000
66 -1.5362 2.00000
67 -1.3135 2.00000
68 -1.1560 2.00000
69 -1.0316 2.00000
70 -0.9474 2.00000
71 -0.8184 2.00000
72 -0.7721 2.00000
73 -0.6499 2.00000
74 -0.6256 2.00000
75 -0.5571 2.00000
76 -0.4928 2.00002
77 -0.4522 2.00006
78 -0.3015 2.00281
79 -0.1910 2.02153
80 -0.1415 2.04096
81 -0.1069 2.05678
82 -0.0767 2.06785
83 -0.0140 2.05397
84 0.0632 1.86837
85 0.1108 1.61387
86 0.2251 0.70572
87 2.7152 -0.00000
88 3.2353 -0.00000
89 4.0881 -0.00000
90 4.4447 -0.00000
91 5.1367 -0.00000
92 5.3213 -0.00000
93 6.3112 0.00000
94 6.5936 0.00000
95 7.3177 0.00000
96 7.5232 0.00000
97 7.7483 0.00000
98 8.0649 0.00000
99 8.2390 0.00000
100 8.4574 0.00000
101 8.6625 0.00000
102 8.8884 0.00000
k-point 35 : 0.4000 0.4000 0.3333
band No. band energies occupation
1 -20.6681 2.00000
2 -20.6617 2.00000
3 -20.6195 2.00000
4 -20.5758 2.00000
5 -20.3030 2.00000
6 -20.2381 2.00000
7 -20.2206 2.00000
8 -20.2034 2.00000
9 -20.1832 2.00000
10 -20.1371 2.00000
11 -20.0866 2.00000
12 -20.0807 2.00000
13 -20.0604 2.00000
14 -19.9684 2.00000
15 -19.9649 2.00000
16 -19.9343 2.00000
17 -19.9116 2.00000
18 -19.8673 2.00000
19 -19.8490 2.00000
20 -19.7465 2.00000
21 -19.7001 2.00000
22 -19.6918 2.00000
23 -19.6611 2.00000
24 -19.6300 2.00000
25 -19.6277 2.00000
26 -19.6221 2.00000
27 -19.6042 2.00000
28 -19.6009 2.00000
29 -19.5912 2.00000
30 -19.5889 2.00000
31 -17.7117 2.00000
32 -17.2094 2.00000
33 -17.0260 2.00000
34 -17.0056 2.00000
35 -16.4420 2.00000
36 -16.2759 2.00000
37 -16.0006 2.00000
38 -15.9254 2.00000
39 -15.8699 2.00000
40 -15.6387 2.00000
41 -15.5702 2.00000
42 -15.4844 2.00000
43 -15.4063 2.00000
44 -15.0819 2.00000
45 -6.8240 2.00000
46 -6.5565 2.00000
47 -6.4423 2.00000
48 -6.2879 2.00000
49 -5.7798 2.00000
50 -5.1454 2.00000
51 -4.8006 2.00000
52 -4.3701 2.00000
53 -3.7036 2.00000
54 -3.6155 2.00000
55 -3.2927 2.00000
56 -3.1502 2.00000
57 -3.0568 2.00000
58 -2.9850 2.00000
59 -2.7347 2.00000
60 -2.6116 2.00000
61 -2.4683 2.00000
62 -2.3040 2.00000
63 -2.1990 2.00000
64 -1.8780 2.00000
65 -1.7671 2.00000
66 -1.6708 2.00000
67 -1.4562 2.00000
68 -1.1068 2.00000
69 -1.0046 2.00000
70 -0.8655 2.00000
71 -0.7823 2.00000
72 -0.7343 2.00000
73 -0.7130 2.00000
74 -0.6185 2.00000
75 -0.5731 2.00000
76 -0.5271 2.00000
77 -0.3405 2.00115
78 -0.3050 2.00260
79 -0.1572 2.03412
80 -0.1057 2.05730
81 -0.0651 2.07021
82 0.0546 1.90233
83 0.0929 1.72286
84 0.1269 1.50414
85 0.1528 1.30695
86 0.2142 0.79466
87 2.5148 -0.00000
88 2.8048 -0.00000
89 4.0659 -0.00000
90 4.6319 -0.00000
91 4.8462 -0.00000
92 4.9669 -0.00000
93 6.6044 0.00000
94 6.7850 0.00000
95 7.6557 0.00000
96 7.7899 0.00000
97 7.8921 0.00000
98 8.0568 0.00000
99 8.1704 0.00000
100 8.4982 0.00000
101 8.9557 0.00000
102 9.1496 0.00000
k-point 36 : -0.4000 0.4000 0.3333
band No. band energies occupation
1 -20.7050 2.00000
2 -20.6225 2.00000
3 -20.6190 2.00000
4 -20.5733 2.00000
5 -20.3043 2.00000
6 -20.2658 2.00000
7 -20.2436 2.00000
8 -20.1885 2.00000
9 -20.1594 2.00000
10 -20.1495 2.00000
11 -20.0857 2.00000
12 -20.0698 2.00000
13 -20.0368 2.00000
14 -19.9651 2.00000
15 -19.9467 2.00000
16 -19.9194 2.00000
17 -19.9125 2.00000
18 -19.9094 2.00000
19 -19.8505 2.00000
20 -19.7463 2.00000
21 -19.7001 2.00000
22 -19.6903 2.00000
23 -19.6604 2.00000
24 -19.6293 2.00000
25 -19.6259 2.00000
26 -19.6219 2.00000
27 -19.6056 2.00000
28 -19.6034 2.00000
29 -19.5918 2.00000
30 -19.5888 2.00000
31 -17.7309 2.00000
32 -17.2475 2.00000
33 -17.1556 2.00000
34 -16.8545 2.00000
35 -16.4070 2.00000
36 -16.3033 2.00000
37 -15.9665 2.00000
38 -15.9355 2.00000
39 -15.8210 2.00000
40 -15.6883 2.00000
41 -15.5695 2.00000
42 -15.4062 2.00000
43 -15.3664 2.00000
44 -15.2012 2.00000
45 -6.8532 2.00000
46 -6.6290 2.00000
47 -6.4404 2.00000
48 -6.1598 2.00000
49 -5.5686 2.00000
50 -5.4790 2.00000
51 -4.7862 2.00000
52 -4.3375 2.00000
53 -3.7508 2.00000
54 -3.6132 2.00000
55 -3.2622 2.00000
56 -3.1213 2.00000
57 -3.0505 2.00000
58 -2.9851 2.00000
59 -2.8370 2.00000
60 -2.5076 2.00000
61 -2.4489 2.00000
62 -2.3553 2.00000
63 -2.1269 2.00000
64 -1.9032 2.00000
65 -1.7553 2.00000
66 -1.6186 2.00000
67 -1.3586 2.00000
68 -1.2331 2.00000
69 -0.9792 2.00000
70 -0.8507 2.00000
71 -0.8078 2.00000
72 -0.7659 2.00000
73 -0.6654 2.00000
74 -0.6286 2.00000
75 -0.5315 2.00000
76 -0.4805 2.00002
77 -0.4305 2.00010
78 -0.2907 2.00354
79 -0.1949 2.02031
80 -0.1375 2.04281
81 -0.0422 2.06950
82 0.0470 1.92937
83 0.0920 1.72778
84 0.1151 1.58583
85 0.1410 1.39939
86 0.2720 0.36485
87 2.4516 -0.00000
88 2.8641 -0.00000
89 3.9028 -0.00000
90 4.5915 -0.00000
91 4.9575 -0.00000
92 5.0347 -0.00000
93 6.5663 0.00000
94 6.8378 0.00000
95 7.6057 0.00000
96 7.7688 0.00000
97 7.9220 0.00000
98 8.0198 0.00000
99 8.1821 0.00000
100 8.6825 0.00000
101 8.9064 0.00000
102 9.0651 0.00000
k-point 37 : -0.4000 -0.4000 0.3333
band No. band energies occupation
1 -20.6680 2.00000
2 -20.6617 2.00000
3 -20.6195 2.00000
4 -20.5758 2.00000
5 -20.3030 2.00000
6 -20.2381 2.00000
7 -20.2206 2.00000
8 -20.2034 2.00000
9 -20.1832 2.00000
10 -20.1371 2.00000
11 -20.0866 2.00000
12 -20.0807 2.00000
13 -20.0604 2.00000
14 -19.9684 2.00000
15 -19.9649 2.00000
16 -19.9343 2.00000
17 -19.9116 2.00000
18 -19.8673 2.00000
19 -19.8490 2.00000
20 -19.7465 2.00000
21 -19.7001 2.00000
22 -19.6918 2.00000
23 -19.6611 2.00000
24 -19.6300 2.00000
25 -19.6277 2.00000
26 -19.6221 2.00000
27 -19.6042 2.00000
28 -19.6009 2.00000
29 -19.5912 2.00000
30 -19.5889 2.00000
31 -17.7117 2.00000
32 -17.2094 2.00000
33 -17.0260 2.00000
34 -17.0055 2.00000
35 -16.4420 2.00000
36 -16.2759 2.00000
37 -16.0006 2.00000
38 -15.9254 2.00000
39 -15.8700 2.00000
40 -15.6388 2.00000
41 -15.5702 2.00000
42 -15.4844 2.00000
43 -15.4063 2.00000
44 -15.0819 2.00000
45 -6.8240 2.00000
46 -6.5564 2.00000
47 -6.4424 2.00000
48 -6.2879 2.00000
49 -5.7798 2.00000
50 -5.1454 2.00000
51 -4.8006 2.00000
52 -4.3699 2.00000
53 -3.7037 2.00000
54 -3.6153 2.00000
55 -3.2927 2.00000
56 -3.1501 2.00000
57 -3.0568 2.00000
58 -2.9850 2.00000
59 -2.7347 2.00000
60 -2.6117 2.00000
61 -2.4683 2.00000
62 -2.3041 2.00000
63 -2.1991 2.00000
64 -1.8780 2.00000
65 -1.7673 2.00000
66 -1.6707 2.00000
67 -1.4562 2.00000
68 -1.1069 2.00000
69 -1.0045 2.00000
70 -0.8656 2.00000
71 -0.7825 2.00000
72 -0.7342 2.00000
73 -0.7130 2.00000
74 -0.6186 2.00000
75 -0.5727 2.00000
76 -0.5271 2.00000
77 -0.3404 2.00115
78 -0.3050 2.00260
79 -0.1568 2.03427
80 -0.1056 2.05734
81 -0.0650 2.07022
82 0.0544 1.90303
83 0.0925 1.72477
84 0.1269 1.50394
85 0.1530 1.30541
86 0.2143 0.79440
87 2.5148 -0.00000
88 2.8048 -0.00000
89 4.0659 -0.00000
90 4.6319 -0.00000
91 4.8464 -0.00000
92 4.9668 -0.00000
93 6.6052 0.00000
94 6.7840 0.00000
95 7.6579 0.00000
96 7.7874 0.00000
97 7.8875 0.00000
98 8.0592 0.00000
99 8.1712 0.00000
100 8.5014 0.00000
101 8.9945 0.00000
102 9.1337 0.00000
k-point 38 : 0.4000 -0.4000 0.3333
band No. band energies occupation
1 -20.7050 2.00000
2 -20.6225 2.00000
3 -20.6190 2.00000
4 -20.5733 2.00000
5 -20.3043 2.00000
6 -20.2658 2.00000
7 -20.2435 2.00000
8 -20.1885 2.00000
9 -20.1594 2.00000
10 -20.1495 2.00000
11 -20.0857 2.00000
12 -20.0698 2.00000
13 -20.0368 2.00000
14 -19.9651 2.00000
15 -19.9467 2.00000
16 -19.9194 2.00000
17 -19.9125 2.00000
18 -19.9094 2.00000
19 -19.8505 2.00000
20 -19.7463 2.00000
21 -19.7001 2.00000
22 -19.6903 2.00000
23 -19.6604 2.00000
24 -19.6293 2.00000
25 -19.6259 2.00000
26 -19.6219 2.00000
27 -19.6056 2.00000
28 -19.6034 2.00000
29 -19.5918 2.00000
30 -19.5888 2.00000
31 -17.7309 2.00000
32 -17.2474 2.00000
33 -17.1556 2.00000
34 -16.8545 2.00000
35 -16.4070 2.00000
36 -16.3033 2.00000
37 -15.9665 2.00000
38 -15.9355 2.00000
39 -15.8210 2.00000
40 -15.6883 2.00000
41 -15.5695 2.00000
42 -15.4062 2.00000
43 -15.3665 2.00000
44 -15.2013 2.00000
45 -6.8532 2.00000
46 -6.6291 2.00000
47 -6.4404 2.00000
48 -6.1598 2.00000
49 -5.5687 2.00000
50 -5.4789 2.00000
51 -4.7862 2.00000
52 -4.3376 2.00000
53 -3.7508 2.00000
54 -3.6131 2.00000
55 -3.2621 2.00000
56 -3.1214 2.00000
57 -3.0506 2.00000
58 -2.9851 2.00000
59 -2.8369 2.00000
60 -2.5075 2.00000
61 -2.4490 2.00000
62 -2.3553 2.00000
63 -2.1269 2.00000
64 -1.9032 2.00000
65 -1.7553 2.00000
66 -1.6185 2.00000
67 -1.3587 2.00000
68 -1.2330 2.00000
69 -0.9792 2.00000
70 -0.8507 2.00000
71 -0.8077 2.00000
72 -0.7659 2.00000
73 -0.6653 2.00000
74 -0.6290 2.00000
75 -0.5313 2.00000
76 -0.4804 2.00002
77 -0.4304 2.00011
78 -0.2904 2.00356
79 -0.1948 2.02035
80 -0.1373 2.04289
81 -0.0420 2.06946
82 0.0470 1.92927
83 0.0918 1.72885
84 0.1153 1.58452
85 0.1410 1.39948
86 0.2719 0.36570
87 2.4515 -0.00000
88 2.8641 -0.00000
89 3.9028 -0.00000
90 4.5912 -0.00000
91 4.9576 -0.00000
92 5.0344 -0.00000
93 6.5647 0.00000
94 6.8383 0.00000
95 7.6475 0.00000
96 7.7260 0.00000
97 7.9105 0.00000
98 8.0269 0.00000
99 8.1878 0.00000
100 8.6634 0.00000
101 8.9017 0.00000
102 9.0947 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-20.415 -0.014 0.069 0.011 0.003 5.050 0.007 -0.032
-0.014 -20.431 0.004 -0.025 -0.011 0.007 5.057 -0.002
0.069 0.004 -20.429 -0.010 -0.006 -0.032 -0.002 5.056
0.011 -0.025 -0.010 -20.405 -0.015 -0.005 0.012 0.004
0.003 -0.011 -0.006 -0.015 -20.439 -0.001 0.005 0.003
5.050 0.007 -0.032 -0.005 -0.001 3.516 -0.003 0.013
0.007 5.057 -0.002 0.012 0.005 -0.003 3.513 0.001
-0.032 -0.002 5.056 0.004 0.003 0.013 0.001 3.514
-0.005 0.012 0.004 5.045 0.007 0.002 -0.008 -0.002
-0.001 0.005 0.003 0.007 5.060 0.000 -0.002 -0.001
-0.003 0.001 -0.000 -0.001 0.000 0.004 -0.001 -0.001
0.010 -0.003 0.000 0.004 -0.002 -0.008 0.001 0.002
0.002 0.006 0.002 -0.000 0.003 -0.001 -0.003 -0.001
-0.000 -0.003 0.007 0.002 -0.000 0.001 0.000 0.001
-0.003 -0.000 -0.001 0.006 0.002 0.001 0.001 0.001
0.003 0.010 0.003 -0.001 0.005 -0.002 -0.004 -0.001
-0.001 -0.005 0.010 0.003 -0.000 0.002 0.000 0.002
-0.005 -0.001 -0.002 0.009 0.003 0.001 0.002 0.002
total augmentation occupancy for first ion, spin component: 1
1.999 -0.000 0.001 0.000 0.000 0.013 -0.002 0.010 0.002 0.002 -0.006 -0.008 -0.039 -0.062 0.030 0.022
-0.000 1.998 0.000 -0.001 -0.000 -0.002 0.005 -0.001 0.004 -0.001 0.003 0.002 -0.008 0.015 -0.063 0.005
0.001 0.000 1.999 0.000 -0.000 0.010 -0.001 0.005 -0.000 0.001 -0.000 0.000 -0.023 -0.071 0.012 0.014
0.000 -0.001 0.000 1.998 -0.000 0.002 0.003 -0.000 0.007 -0.001 -0.003 -0.003 -0.062 -0.011 -0.053 0.037
0.000 -0.000 -0.000 -0.000 1.998 0.002 -0.001 0.001 -0.001 -0.001 0.000 0.001 -0.026 -0.022 0.006 0.016
0.013 -0.002 0.010 0.002 0.002 0.180 -0.008 0.094 0.006 0.017 -0.071 -0.006 -0.075 -0.166 0.031 0.025
-0.002 0.005 -0.001 0.003 -0.001 -0.008 0.110 -0.008 0.059 -0.003 0.021 -0.000 0.075 -0.009 -0.168 -0.030
0.010 -0.001 0.005 -0.000 0.001 0.094 -0.008 0.106 -0.001 0.012 -0.004 0.000 -0.036 -0.057 0.018 0.013
0.002 0.004 -0.000 0.007 -0.001 0.006 0.059 -0.001 0.148 -0.004 -0.026 -0.001 -0.171 -0.010 -0.050 0.057
0.002 -0.001 0.001 -0.001 -0.001 0.017 -0.003 0.012 -0.004 0.057 0.008 0.000 -0.024 -0.061 0.035 0.006
-0.006 0.003 -0.000 -0.003 0.000 -0.071 0.021 -0.004 -0.026 0.008 1.517 0.106 0.058 -0.072 -0.055 -0.026
-0.008 0.002 0.000 -0.003 0.001 -0.006 -0.000 0.000 -0.001 0.000 0.106 0.014 0.008 0.003 -0.007 -0.005
-0.039 -0.008 -0.023 -0.062 -0.026 -0.075 0.075 -0.036 -0.171 -0.024 0.058 0.008 3.666 0.132 -0.684 -1.252
-0.062 0.015 -0.071 -0.011 -0.022 -0.166 -0.009 -0.057 -0.010 -0.061 -0.072 0.003 0.132 3.704 -0.209 -0.043
0.030 -0.063 0.012 -0.053 0.006 0.031 -0.168 0.018 -0.050 0.035 -0.055 -0.007 -0.684 -0.209 3.792 0.268
0.022 0.005 0.014 0.037 0.016 0.025 -0.030 0.013 0.057 0.006 -0.026 -0.005 -1.252 -0.043 0.268 0.448
0.037 -0.010 0.045 0.007 0.014 0.054 0.004 0.012 0.002 0.022 0.027 -0.001 -0.043 -1.264 0.082 0.016
-0.018 0.037 -0.007 0.033 -0.004 -0.012 0.056 -0.007 0.015 -0.011 0.022 0.003 0.268 0.082 -1.297 -0.107
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 333.57169 333.57169 333.57169
Ewald 15082.49621 14773.73542-22902.91419 90.76654 95.21016 -260.76739
Hartree 20154.03010 19963.76983-16608.30803 63.21898 44.50482 -121.36678
E(xc) -851.87407 -852.32245 -851.73655 0.12495 0.24363 -0.79078
Local -38339.86694-37860.45699 36416.64505 -158.69696 -133.38370 362.77314
n-local 13.06502 11.56367 3.96049 3.45256 3.92247 -4.66589
augment 1193.00086 1194.36465 1195.56956 -0.08440 -1.01159 1.98879
Kinetic 2404.69131 2426.44606 2398.27096 -0.31866 -9.79563 21.49204
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.8858156 -9.3281274 -14.9410245 -1.5369887 -0.3098366 -1.3368696
in kB -42.3000496 -36.2471926 -58.0577607 -5.9724231 -1.2039616 -5.1948015
external PRESSURE = -45.5350010 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 412.32
direct lattice vectors reciprocal lattice vectors
4.737270000 0.000000000 0.000000000 0.211092042 0.000000000 0.000000000
0.000000000 4.737270000 0.000000000 0.000000000 0.211092042 0.000000000
0.000000000 0.000000000 18.372760000 0.000000000 0.000000000 0.054428404
length of vectors
4.737270000 4.737270000 18.372760000 0.211092042 0.211092042 0.054428404
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.129E+02 -.950E+01 -.407E+03 -.137E+02 0.111E+02 0.403E+03 0.104E+01 -.161E+01 0.269E+01 -.738E-02 0.159E-01 0.539E-01
-.102E+02 0.612E+01 -.259E+04 0.976E+01 -.569E+01 0.258E+04 0.435E+00 -.456E+00 0.583E+01 -.367E-03 0.138E-02 -.390E-01
0.130E+02 -.992E+01 -.171E+04 -.119E+02 0.841E+01 0.171E+04 -.124E+01 0.150E+01 0.139E+01 0.694E-02 -.762E-02 -.206E-01
0.398E+01 -.113E+02 0.167E+04 -.428E+01 0.109E+02 -.167E+04 0.285E+00 0.403E+00 -.318E+01 0.169E-02 0.153E-02 0.212E-02
-.793E+01 0.669E+01 0.258E+04 0.797E+01 -.634E+01 -.257E+04 -.286E-02 -.353E+00 -.510E+01 -.462E-03 -.128E-03 -.303E-01
-.336E+02 0.162E+02 0.415E+03 0.318E+02 -.143E+02 -.414E+03 0.191E+01 -.195E+01 -.479E+00 -.483E-02 0.219E-02 0.106E+00
-.384E+02 -.285E+02 -.605E+03 0.382E+02 0.283E+02 0.596E+03 0.105E+00 -.505E-01 0.926E+01 -.539E-03 0.154E-02 -.425E-02
0.425E+02 -.679E+02 -.175E+03 -.481E+02 0.786E+02 0.165E+03 0.544E+01 -.106E+02 0.104E+02 -.104E-02 -.150E-02 0.170E-01
0.622E+02 -.597E+02 -.121E+04 -.739E+02 0.707E+02 0.123E+04 0.117E+02 -.109E+02 -.193E+02 -.406E-04 0.307E-03 -.196E-01
-.504E+02 0.548E+02 -.120E+04 0.602E+02 -.659E+02 0.122E+04 -.977E+01 0.111E+02 -.190E+02 0.143E-03 -.234E-03 -.180E-01
-.191E+02 0.806E+02 -.205E+03 0.111E+01 -.943E+02 0.223E+03 0.174E+02 0.137E+02 -.169E+02 0.161E-02 -.199E-02 0.197E-01
0.387E+02 0.309E+02 -.616E+03 -.398E+02 -.306E+02 0.608E+03 0.118E+01 -.156E+00 0.735E+01 -.721E-03 -.348E-03 -.361E-02
-.416E+02 0.349E+02 0.597E+03 0.418E+02 -.345E+02 -.588E+03 -.205E+00 -.290E+00 -.832E+01 -.133E-03 0.582E-03 0.732E-02
0.628E+02 0.617E+02 0.119E+04 -.746E+02 -.730E+02 -.121E+04 0.118E+02 0.113E+02 0.185E+02 0.991E-04 0.225E-03 -.161E-01
0.256E+02 0.803E+02 0.186E+03 -.295E+02 -.907E+02 -.178E+03 0.391E+01 0.105E+02 -.752E+01 0.105E-02 0.215E-02 0.350E-01
0.471E+02 -.314E+02 0.629E+03 -.492E+02 0.310E+02 -.624E+03 0.216E+01 0.357E+00 -.520E+01 0.196E-03 -.752E-03 0.715E-02
-.536E+02 -.586E+02 0.168E+03 0.624E+02 0.657E+02 -.158E+03 -.877E+01 -.719E+01 -.103E+02 -.147E-02 -.213E-02 0.344E-01
-.599E+02 -.674E+02 0.118E+04 0.708E+02 0.800E+02 -.120E+04 -.109E+02 -.125E+02 0.177E+02 -.117E-03 -.192E-03 -.161E-01
-.386E+02 -.145E+03 -.242E+02 0.445E+02 0.162E+03 0.312E+02 -.616E+01 -.166E+02 -.701E+01 0.230E-02 -.720E-03 0.465E-01
0.830E+02 0.842E+02 0.657E+02 -.109E+03 -.753E+02 -.585E+02 0.266E+02 -.889E+01 -.732E+01 -.115E-02 0.301E-02 0.476E-01
-.310E+02 0.483E+02 0.427E+02 0.351E+02 -.520E+02 -.471E+02 -.442E+01 0.373E+01 0.437E+01 -.861E-03 0.737E-03 0.950E-02
-.444E+02 0.467E+01 0.370E+02 0.508E+02 -.401E+01 -.437E+02 -.562E+01 -.824E+00 0.609E+01 0.276E-03 -.177E-03 0.543E-02
-----------------------------------------------------------------------------------------------
-.369E+02 0.199E+02 0.258E+02 0.568E-13 0.631E-13 -.362E-12 0.369E+02 -.200E+02 -.260E+02 -.481E-02 0.138E-01 0.224E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.54146 2.52620 7.14370 0.288687 -0.033347 -0.571263
1.62136 2.49448 10.39748 0.018372 -0.017538 0.126963
4.00686 0.10242 9.16910 -0.064621 -0.018746 0.072546
0.98223 0.26262 1.88566 -0.013989 0.034127 -0.024553
3.34843 2.60894 0.57893 0.036849 0.004096 -0.072690
3.29526 2.70064 3.80295 0.124529 -0.048444 0.412932
2.57760 3.44649 8.90638 -0.183738 -0.215312 -0.221292
0.26914 4.00646 7.54995 -0.165424 0.085249 -0.181391
0.24715 3.83883 10.85795 0.009085 0.016755 -0.272459
2.96988 1.09035 10.75811 -0.010378 0.050008 -0.069124
2.95763 1.02909 7.41157 -0.577957 0.003211 0.819159
0.63774 1.56541 8.90044 0.114659 0.196786 -0.166013
4.31348 1.69854 2.11146 -0.038679 0.131927 0.138538
1.96396 1.24967 0.18972 0.034315 0.014142 0.239793
2.03939 1.12029 3.53993 0.008321 0.057309 0.133092
2.35319 3.53204 2.08254 0.072939 -0.043907 -0.015351
0.01928 4.04847 3.49707 0.050815 -0.072411 0.083909
4.67494 4.02181 0.19607 0.032670 -0.009708 0.182099
2.75896 3.29630 5.64713 -0.258038 0.007245 0.045779
0.37607 1.63876 5.63878 0.118141 -0.024377 -0.075229
1.00938 1.12912 5.04416 -0.340877 0.041670 0.052087
3.61504 1.14239 6.70398 0.744320 -0.158736 -0.637532
-----------------------------------------------------------------------------------
total drift: -0.001091 -0.015358 0.015186
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -122.2702455324 eV
energy without entropy= -122.2325405000 energy(sigma->0) = -122.25767719
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 17.1 %
volume of typ 2: 5.5 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.782 0.839 10.162 11.783
2 0.874 0.914 10.125 11.913
3 0.777 0.832 10.167 11.775
4 0.776 0.826 10.164 11.766
5 0.879 0.903 10.118 11.899
6 0.812 0.820 10.137 11.769
7 1.264 2.843 0.003 4.111
8 1.278 2.769 0.003 4.049
9 1.281 2.745 0.003 4.029
10 1.277 2.758 0.003 4.039
11 1.253 2.905 0.008 4.166
12 1.262 2.851 0.003 4.117
13 1.268 2.835 0.003 4.106
14 1.281 2.744 0.003 4.028
15 1.276 2.765 0.003 4.044
16 1.263 2.856 0.003 4.123
17 1.277 2.762 0.003 4.042
18 1.281 2.743 0.003 4.027
19 1.275 2.764 0.003 4.042
20 1.262 2.840 0.007 4.110
21 0.140 0.005 0.000 0.146
22 0.151 0.006 0.000 0.157
--------------------------------------------------
tot 22.99 44.32 60.93 128.24
total amount of memory used by VASP MPI-rank0 296881. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3219. kBytes
fftplans : 7234. kBytes
grid : 15464. kBytes
one-center: 342. kBytes
wavefun : 240622. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1272.986
User time (sec): 1072.549
System time (sec): 200.437
Elapsed time (sec): 1274.013
Maximum memory used (kb): 910200.
Average memory used (kb): N/A
Minor page faults: 434755
Major page faults: 0
Voluntary context switches: 52722