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 16:31:49
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 0.315 0.501 0.401- 8 2.01 11 2.03 20 2.04 12 2.15 7 2.22 19 2.28 2 3.25
2 0.333 0.523 0.578- 9 1.98 10 1.98 12 2.02 7 2.03 1 3.25
3 0.828 0.019 0.504- 12 2.02 7 2.03 11 2.08 8 2.14 10 2.20 9 2.20
4 0.203 0.051 0.099- 16 2.01 13 2.02 17 2.11 15 2.13 14 2.21 18 2.23
5 0.703 0.547 0.023- 18 1.97 14 1.98 16 2.03 13 2.03 6 3.17
6 0.696 0.564 0.196- 17 2.00 15 2.03 16 2.11 19 2.11 13 2.16 5 3.17
7 0.537 0.709 0.493- 3 2.03 2 2.03 1 2.22
8 0.069 0.843 0.417- 1 2.01 3 2.14
9 0.038 0.810 0.596- 2 1.98 3 2.20
10 0.612 0.221 0.596- 2 1.98 3 2.20
11 0.628 0.217 0.417- 1 2.03 3 2.08
12 0.122 0.327 0.497- 3 2.02 2 2.02 1 2.15
13 0.913 0.361 0.107- 4 2.02 5 2.03 6 2.16
14 0.414 0.254 0.006- 5 1.98 4 2.21
15 0.432 0.227 0.188- 6 2.03 4 2.13
16 0.488 0.737 0.105- 4 2.01 5 2.03 6 2.11
17 0.995 0.860 0.188- 6 2.00 4 2.11
18 0.985 0.846 0.006- 5 1.97 4 2.23
19 0.627 0.587 0.309- 22 1.01 6 2.11 1 2.28
20 0.117 0.373 0.308- 21 0.99 1 2.04
21 0.236 0.243 0.279- 20 0.99
22 0.754 0.426 0.325- 19 1.01
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)
0.314652660 0.500936990 0.401234110
0.332586690 0.523457880 0.577929300
0.827942850 0.019494730 0.504117470
0.203274500 0.051291890 0.099419960
0.703343550 0.546867140 0.023323910
0.696153280 0.563545740 0.196054200
0.537045920 0.708831570 0.493315160
0.068715470 0.842595430 0.416722440
0.037903840 0.810221360 0.596386070
0.612157140 0.221239190 0.596310550
0.628367260 0.217255070 0.417364290
0.121548860 0.326989530 0.496904220
0.912523700 0.361097610 0.106799810
0.414337550 0.254019070 0.005842260
0.432372020 0.227440470 0.188113320
0.488235230 0.736547820 0.105083060
0.994963270 0.859960060 0.188476970
0.984928860 0.846363940 0.005890490
0.626579320 0.587410520 0.309443080
0.116700970 0.373397930 0.308129070
0.235564530 0.243157220 0.279419270
0.753532720 0.426254890 0.324696890
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)
0.31465266 0.50093699 0.40123411
0.33258669 0.52345788 0.57792930
0.82794285 0.01949473 0.50411747
0.20327450 0.05129189 0.09941996
0.70334355 0.54686714 0.02332391
0.69615328 0.56354574 0.19605420
0.53704592 0.70883157 0.49331516
0.06871547 0.84259543 0.41672244
0.03790384 0.81022136 0.59638607
0.61215714 0.22123919 0.59631055
0.62836726 0.21725507 0.41736429
0.12154886 0.32698953 0.49690422
0.91252370 0.36109761 0.10679981
0.41433755 0.25401907 0.00584226
0.43237202 0.22744047 0.18811332
0.48823523 0.73654782 0.10508306
0.99496327 0.85996006 0.18847697
0.98492886 0.84636394 0.00589049
0.62657932 0.58741052 0.30944308
0.11670097 0.37339793 0.30812907
0.23556453 0.24315722 0.27941927
0.75353272 0.42625489 0.32469689
position of ions in cartesian coordinates (Angst):
1.49059461 2.37307377 7.37177801
1.57555295 2.47976131 10.61815633
3.92218883 0.09235180 9.26202929
0.96296619 0.24298353 1.82661906
3.33192830 2.59065730 0.42852460
3.29786605 2.66966833 3.60205676
2.54413153 3.35792653 9.06356104
0.32552373 3.99160205 7.65634138
0.17956072 3.83823734 10.95725813
2.89995365 1.04806978 10.95587062
2.97674537 1.02919593 7.66813393
0.57580977 1.54903769 9.12950198
4.32287115 1.71061687 1.96220728
1.96282885 1.20335692 0.10733844
2.04826300 1.07744692 3.45616088
2.31290211 3.48922589 1.93066584
4.71340965 4.07386299 3.46284214
4.66587394 4.00945450 0.10822456
2.96827542 2.78272223 5.68532344
0.55284400 1.76888681 5.66118145
1.11593278 1.15190140 5.13370319
3.56968795 2.01928450 5.96557803
--------------------------------------------------------------------------------------------------------
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 296883. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3221. 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 1359
Maximum index for augmentation-charges 2735 (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 : 8034
total energy-change (2. order) : 0.2556547E+04 (-0.6580280E+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 = 4706.15626897
-Hartree energ DENC = -21067.30804905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.48273602
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00534285
eigenvalues EBANDS = 662.96587055
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2556.54658093 eV
energy without entropy = 2556.55192379 energy(sigma->0) = 2556.54836189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 8840
total energy-change (2. order) :-0.2175428E+04 (-0.2097492E+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 = 4706.15626897
-Hartree energ DENC = -21067.30804905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.48273602
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00123748
eigenvalues EBANDS = -1512.46828235
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 381.11900836 eV
energy without entropy = 381.11777088 energy(sigma->0) = 381.11859587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 8672
total energy-change (2. order) :-0.4787787E+03 (-0.4675781E+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 = 4706.15626897
-Hartree energ DENC = -21067.30804905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.48273602
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00351638
eigenvalues EBANDS = -1991.24926448
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.65969487 eV
energy without entropy = -97.66321124 energy(sigma->0) = -97.66086699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 9000
total energy-change (2. order) :-0.4264998E+02 (-0.4172943E+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 = 4706.15626897
-Hartree energ DENC = -21067.30804905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.48273602
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.01956105
eigenvalues EBANDS = -2033.87617202
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.30967983 eV
energy without entropy = -140.29011878 energy(sigma->0) = -140.30315948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 9352
total energy-change (2. order) :-0.1751666E+01 (-0.1740922E+01)
number of electron 169.9999981 magnetization
augmentation part 56.8187939 magnetization
Broyden mixing:
rms(total) = 0.27043E+01 rms(broyden)= 0.27019E+01
rms(prec ) = 0.30157E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4706.15626897
-Hartree energ DENC = -21067.30804905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.48273602
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.01896499
eigenvalues EBANDS = -2035.62843370
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.06134546 eV
energy without entropy = -142.04238047 energy(sigma->0) = -142.05502380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 12448
total energy-change (2. order) : 0.1955708E+02 (-0.8925780E+01)
number of electron 169.9999971 magnetization
augmentation part 54.1392954 magnetization
Broyden mixing:
rms(total) = 0.13785E+01 rms(broyden)= 0.13743E+01
rms(prec ) = 0.16141E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8203
0.8203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4706.15626897
-Hartree energ DENC = -21253.07672155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.80406759
PAW double counting = 16372.40236591 -16604.65905718
entropy T*S EENTRO = -0.02341720
eigenvalues EBANDS = -1859.94826784
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.50426421 eV
energy without entropy = -122.48084701 energy(sigma->0) = -122.49645848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 12424
total energy-change (2. order) :-0.2665346E+01 (-0.8320098E+01)
number of electron 169.9999992 magnetization
augmentation part 54.0403045 magnetization
Broyden mixing:
rms(total) = 0.12969E+01 rms(broyden)= 0.12934E+01
rms(prec ) = 0.15431E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6662
0.8822 0.4502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4706.15626897
-Hartree energ DENC = -21242.83252649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.70480052
PAW double counting = 17586.54217074 -17821.22562076
entropy T*S EENTRO = -0.01678711
eigenvalues EBANDS = -1870.33841367
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.16961071 eV
energy without entropy = -125.15282360 energy(sigma->0) = -125.16401500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 11824
total energy-change (2. order) : 0.2736449E+01 (-0.1459361E+01)
number of electron 169.9999970 magnetization
augmentation part 54.1694121 magnetization
Broyden mixing:
rms(total) = 0.10248E+01 rms(broyden)= 0.10215E+01
rms(prec ) = 0.12621E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5683
0.8560 0.4244 0.4244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4706.15626897
-Hartree energ DENC = -21235.63979869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.40061396
PAW double counting = 18135.14714697 -18371.92047040
entropy T*S EENTRO = -0.01215910
eigenvalues EBANDS = -1872.40526028
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.43316148 eV
energy without entropy = -122.42100238 energy(sigma->0) = -122.42910844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 10864
total energy-change (2. order) : 0.6272780E+00 (-0.1282076E+01)
number of electron 169.9999974 magnetization
augmentation part 54.1469386 magnetization
Broyden mixing:
rms(total) = 0.69300E+00 rms(broyden)= 0.69057E+00
rms(prec ) = 0.81872E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7046
1.0088 1.0088 0.5770 0.2236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4706.15626897
-Hartree energ DENC = -21246.42425643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.31238420
PAW double counting = 18332.30337971 -18569.79833149
entropy T*S EENTRO = -0.01202075
eigenvalues EBANDS = -1860.18380476
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.80588345 eV
energy without entropy = -121.79386270 energy(sigma->0) = -121.80187654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 12720
total energy-change (2. order) :-0.9168300E+00 (-0.1785193E+01)
number of electron 169.9999968 magnetization
augmentation part 54.1427190 magnetization
Broyden mixing:
rms(total) = 0.83973E+00 rms(broyden)= 0.83672E+00
rms(prec ) = 0.11270E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8028
1.8110 1.0908 0.4484 0.4484 0.2153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4706.15626897
-Hartree energ DENC = -21244.71921894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.15139128
PAW double counting = 18876.83587742 -19116.37477884
entropy T*S EENTRO = -0.03785811
eigenvalues EBANDS = -1860.57489235
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.72271349 eV
energy without entropy = -122.68485538 energy(sigma->0) = -122.71009412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 11314
total energy-change (2. order) : 0.1181526E+01 (-0.1714431E+00)
number of electron 169.9999982 magnetization
augmentation part 54.2046925 magnetization
Broyden mixing:
rms(total) = 0.53253E+00 rms(broyden)= 0.53098E+00
rms(prec ) = 0.61338E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7656
2.0859 1.0388 0.4089 0.4089 0.4416 0.2099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4706.15626897
-Hartree energ DENC = -21247.91818628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 746.98892528
PAW double counting = 19459.46820875 -19701.62854413
entropy T*S EENTRO = -0.05193332
eigenvalues EBANDS = -1853.39642359
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.54118723 eV
energy without entropy = -121.48925391 energy(sigma->0) = -121.52387612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 11284
total energy-change (2. order) :-0.2572963E+00 (-0.5243618E+00)
number of electron 169.9999969 magnetization
augmentation part 54.1861492 magnetization
Broyden mixing:
rms(total) = 0.66737E+00 rms(broyden)= 0.66577E+00
rms(prec ) = 0.95538E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7626
2.2368 0.8519 0.7962 0.5122 0.5122 0.2370 0.1921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4706.15626897
-Hartree energ DENC = -21250.30437194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.10493767
PAW double counting = 19648.58980638 -19891.35865594
entropy T*S EENTRO = -0.03003125
eigenvalues EBANDS = -1850.79693450
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.79848352 eV
energy without entropy = -121.76845228 energy(sigma->0) = -121.78847311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 12712
total energy-change (2. order) :-0.1808082E-01 (-0.7379704E+00)
number of electron 169.9999976 magnetization
augmentation part 54.1618343 magnetization
Broyden mixing:
rms(total) = 0.90641E+00 rms(broyden)= 0.90118E+00
rms(prec ) = 0.11005E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6849
2.2869 0.8351 0.8351 0.4976 0.4976 0.2090 0.1790 0.1391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4706.15626897
-Hartree energ DENC = -21256.02197819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.32375859
PAW double counting = 19744.42998094 -19987.41970225
entropy T*S EENTRO = 0.02139071
eigenvalues EBANDS = -1845.14678020
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.81656434 eV
energy without entropy = -121.83795506 energy(sigma->0) = -121.82369458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 10354
total energy-change (2. order) : 0.3319288E+00 (-0.5843410E-01)
number of electron 169.9999972 magnetization
augmentation part 54.1454217 magnetization
Broyden mixing:
rms(total) = 0.53209E+00 rms(broyden)= 0.53155E+00
rms(prec ) = 0.64589E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6400
2.3034 0.8926 0.5751 0.5751 0.3786 0.3786 0.2007 0.2281 0.2281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4706.15626897
-Hartree energ DENC = -21256.73864803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.36571536
PAW double counting = 19768.59977023 -20011.68267162
entropy T*S EENTRO = -0.00599419
eigenvalues EBANDS = -1844.01957336
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.48463555 eV
energy without entropy = -121.47864136 energy(sigma->0) = -121.48263748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 11832
total energy-change (2. order) : 0.5167133E-01 (-0.4516143E-01)
number of electron 169.9999975 magnetization
augmentation part 54.1393673 magnetization
Broyden mixing:
rms(total) = 0.46332E+00 rms(broyden)= 0.46296E+00
rms(prec ) = 0.58625E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6362
2.3128 0.9163 0.9163 0.3916 0.3916 0.4269 0.4269 0.2373 0.2011 0.1414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4706.15626897
-Hartree energ DENC = -21255.21581420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.34638230
PAW double counting = 19776.16097369 -20019.39627940
entropy T*S EENTRO = 0.00602761
eigenvalues EBANDS = -1845.33102028
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.43296421 eV
energy without entropy = -121.43899182 energy(sigma->0) = -121.43497341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 10400
total energy-change (2. order) : 0.6864607E-01 (-0.1741870E-01)
number of electron 169.9999975 magnetization
augmentation part 54.1308595 magnetization
Broyden mixing:
rms(total) = 0.26629E+00 rms(broyden)= 0.26554E+00
rms(prec ) = 0.34721E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6250
2.3228 0.9497 0.9497 0.5049 0.4119 0.4119 0.3722 0.3722 0.2343 0.1863
0.1589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4706.15626897
-Hartree energ DENC = -21256.83074489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.38419365
PAW double counting = 19776.77924541 -20020.06938833
entropy T*S EENTRO = -0.01345761
eigenvalues EBANDS = -1843.61093244
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.36431814 eV
energy without entropy = -121.35086053 energy(sigma->0) = -121.35983227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 12488
total energy-change (2. order) : 0.1665714E-01 (-0.1844847E-01)
number of electron 169.9999974 magnetization
augmentation part 54.1278995 magnetization
Broyden mixing:
rms(total) = 0.13079E+00 rms(broyden)= 0.12905E+00
rms(prec ) = 0.17501E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6149
2.3121 1.0169 1.0169 0.4839 0.4114 0.4114 0.4551 0.4551 0.2888 0.2079
0.1600 0.1600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4706.15626897
-Hartree energ DENC = -21257.27558070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.39850123
PAW double counting = 19778.32250411 -20021.69190399
entropy T*S EENTRO = -0.02646147
eigenvalues EBANDS = -1843.07148624
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.34766100 eV
energy without entropy = -121.32119953 energy(sigma->0) = -121.33884051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 10524
total energy-change (2. order) :-0.2898710E-02 (-0.8680803E-02)
number of electron 169.9999972 magnetization
augmentation part 54.1259001 magnetization
Broyden mixing:
rms(total) = 0.12996E+00 rms(broyden)= 0.12932E+00
rms(prec ) = 0.18600E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6576
2.2510 1.2353 1.0981 1.0981 0.4748 0.4329 0.4329 0.3889 0.3889 0.2394
0.1988 0.1551 0.1551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4706.15626897
-Hartree energ DENC = -21258.54911953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.41465140
PAW double counting = 19775.32591317 -20018.73347945
entropy T*S EENTRO = -0.03058110
eigenvalues EBANDS = -1841.77471025
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.35055971 eV
energy without entropy = -121.31997861 energy(sigma->0) = -121.34036601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 13736
total energy-change (2. order) :-0.3111575E-02 (-0.2024604E-01)
number of electron 169.9999973 magnetization
augmentation part 54.1266432 magnetization
Broyden mixing:
rms(total) = 0.13496E+00 rms(broyden)= 0.13397E+00
rms(prec ) = 0.20006E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7066
2.2307 2.2307 1.0314 1.0314 0.5156 0.5156 0.3973 0.3973 0.3972 0.3972
0.2288 0.2011 0.1589 0.1589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4706.15626897
-Hartree energ DENC = -21259.37185159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.41546031
PAW double counting = 19767.53375679 -20011.12022467
entropy T*S EENTRO = -0.02239105
eigenvalues EBANDS = -1840.78518714
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.35367129 eV
energy without entropy = -121.33128023 energy(sigma->0) = -121.34620760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 10192
total energy-change (2. order) :-0.1122555E-02 (-0.1840165E-02)
number of electron 169.9999974 magnetization
augmentation part 54.1297800 magnetization
Broyden mixing:
rms(total) = 0.13671E+00 rms(broyden)= 0.13662E+00
rms(prec ) = 0.19909E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7190
2.2515 2.2515 1.0133 1.0133 0.7268 0.7268 0.4551 0.4084 0.4084 0.3904
0.3904 0.2331 0.1998 0.1580 0.1580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4706.15626897
-Hartree energ DENC = -21261.32009170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.41409787
PAW double counting = 19757.04269538 -20000.76951346
entropy T*S EENTRO = -0.02550552
eigenvalues EBANDS = -1838.69324248
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.35479384 eV
energy without entropy = -121.32928832 energy(sigma->0) = -121.34629200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 12504
total energy-change (2. order) : 0.1216932E-01 (-0.5083454E-02)
number of electron 169.9999974 magnetization
augmentation part 54.1304511 magnetization
Broyden mixing:
rms(total) = 0.47559E-01 rms(broyden)= 0.46702E-01
rms(prec ) = 0.55073E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7174
2.2560 1.7866 1.1805 1.1805 0.8344 0.8344 0.5346 0.5346 0.4090 0.4090
0.3847 0.3847 0.2328 0.1999 0.1581 0.1581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4706.15626897
-Hartree energ DENC = -21262.54003266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.41536741
PAW double counting = 19756.76772145 -20000.50870339
entropy T*S EENTRO = -0.03180355
eigenvalues EBANDS = -1837.44193985
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.34262452 eV
energy without entropy = -121.31082097 energy(sigma->0) = -121.33202333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 10032
total energy-change (2. order) :-0.1471742E-02 (-0.1146334E-02)
number of electron 169.9999974 magnetization
augmentation part 54.1296506 magnetization
Broyden mixing:
rms(total) = 0.32138E-01 rms(broyden)= 0.31806E-01
rms(prec ) = 0.43597E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7314
2.2581 2.2202 1.0569 1.0569 0.9618 0.7589 0.7589 0.5120 0.5120 0.4089
0.4089 0.3858 0.3858 0.2328 0.1999 0.1581 0.1581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4706.15626897
-Hartree energ DENC = -21262.88776037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.42031661
PAW double counting = 19760.61216747 -20004.34703163
entropy T*S EENTRO = -0.03180041
eigenvalues EBANDS = -1837.10675398
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.34409626 eV
energy without entropy = -121.31229585 energy(sigma->0) = -121.33349612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 9128
total energy-change (2. order) :-0.1082780E-02 (-0.3141852E-03)
number of electron 169.9999974 magnetization
augmentation part 54.1289497 magnetization
Broyden mixing:
rms(total) = 0.45940E-01 rms(broyden)= 0.45862E-01
rms(prec ) = 0.62036E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7435
2.3197 1.8398 1.3170 1.3170 0.7807 0.7807 0.8474 0.8474 0.4969 0.4969
0.4094 0.4094 0.3860 0.3860 0.2328 0.1999 0.1581 0.1581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4706.15626897
-Hartree energ DENC = -21263.84665038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.42948357
PAW double counting = 19759.23032933 -20002.97817914
entropy T*S EENTRO = -0.03278191
eigenvalues EBANDS = -1836.14414657
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.34517904 eV
energy without entropy = -121.31239713 energy(sigma->0) = -121.33425174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 10792
total energy-change (2. order) : 0.6365744E-03 (-0.3633246E-03)
number of electron 169.9999974 magnetization
augmentation part 54.1283716 magnetization
Broyden mixing:
rms(total) = 0.24719E-01 rms(broyden)= 0.24590E-01
rms(prec ) = 0.29099E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7831
2.3650 2.0326 1.4246 1.4246 1.1437 0.9133 0.9133 0.6690 0.6690 0.4930
0.4930 0.4088 0.4088 0.3862 0.3862 0.2328 0.1999 0.1581 0.1581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4706.15626897
-Hartree energ DENC = -21264.43084182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.43564666
PAW double counting = 19758.94504887 -20002.68430900
entropy T*S EENTRO = -0.03084146
eigenvalues EBANDS = -1835.57601179
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.34454247 eV
energy without entropy = -121.31370100 energy(sigma->0) = -121.33426198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 10070
total energy-change (2. order) :-0.8752985E-03 (-0.6155572E-03)
number of electron 169.9999973 magnetization
augmentation part 54.1276547 magnetization
Broyden mixing:
rms(total) = 0.37144E-01 rms(broyden)= 0.37043E-01
rms(prec ) = 0.57103E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7921
2.5458 2.0508 2.0508 0.9791 0.9791 0.9610 0.9610 0.7791 0.7791 0.4088
0.4088 0.3864 0.3864 0.5048 0.5048 0.4082 0.2328 0.1999 0.1581 0.1581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4706.15626897
-Hartree energ DENC = -21265.86517044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.44753698
PAW double counting = 19757.01638210 -20000.75824601
entropy T*S EENTRO = -0.03207512
eigenvalues EBANDS = -1834.15061134
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.34541776 eV
energy without entropy = -121.31334265 energy(sigma->0) = -121.33472606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 10334
total energy-change (2. order) : 0.5852238E-03 (-0.3503373E-03)
number of electron 169.9999974 magnetization
augmentation part 54.1281106 magnetization
Broyden mixing:
rms(total) = 0.11722E-01 rms(broyden)= 0.11477E-01
rms(prec ) = 0.14132E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8176
2.6964 2.2517 1.8095 1.1628 1.1628 0.9833 0.9833 0.7973 0.7973 0.6348
0.6348 0.4088 0.4088 0.3864 0.3864 0.4585 0.4585 0.2328 0.1999 0.1581
0.1581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4706.15626897
-Hartree energ DENC = -21266.28537731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.44726573
PAW double counting = 19757.25229772 -20001.00079933
entropy T*S EENTRO = -0.03046517
eigenvalues EBANDS = -1833.72452024
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.34483254 eV
energy without entropy = -121.31436737 energy(sigma->0) = -121.33467748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 9844
total energy-change (2. order) :-0.3734513E-03 (-0.1088196E-03)
number of electron 169.9999974 magnetization
augmentation part 54.1285605 magnetization
Broyden mixing:
rms(total) = 0.12203E-01 rms(broyden)= 0.12127E-01
rms(prec ) = 0.17070E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8500
2.9687 2.4661 1.5198 1.2354 1.1533 1.1533 1.0476 1.0476 0.7849 0.7849
0.6345 0.6345 0.4088 0.4088 0.3864 0.3864 0.4649 0.4649 0.2328 0.1999
0.1581 0.1581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4706.15626897
-Hartree energ DENC = -21266.97521104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.44937833
PAW double counting = 19755.39610702 -19999.14271546
entropy T*S EENTRO = -0.03047782
eigenvalues EBANDS = -1833.03905309
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.34520599 eV
energy without entropy = -121.31472818 energy(sigma->0) = -121.33504672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 8110
total energy-change (2. order) :-0.1763618E-03 (-0.2728825E-04)
number of electron 169.9999974 magnetization
augmentation part 54.1286142 magnetization
Broyden mixing:
rms(total) = 0.91895E-02 rms(broyden)= 0.91670E-02
rms(prec ) = 0.13727E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8848
3.5051 2.4363 1.5159 1.5159 1.0877 1.0877 1.1719 1.1719 0.7572 0.7572
0.7387 0.7387 0.4088 0.4088 0.5895 0.3864 0.3864 0.4947 0.4427 0.2328
0.1999 0.1581 0.1581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4706.15626897
-Hartree energ DENC = -21267.59552205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.45219569
PAW double counting = 19754.88158200 -19998.61870442
entropy T*S EENTRO = -0.03063295
eigenvalues EBANDS = -1832.43106669
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.34538235 eV
energy without entropy = -121.31474940 energy(sigma->0) = -121.33517137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 7212
total energy-change (2. order) :-0.1406186E-03 (-0.7988489E-05)
number of electron 169.9999974 magnetization
augmentation part 54.1285085 magnetization
Broyden mixing:
rms(total) = 0.12273E-01 rms(broyden)= 0.12267E-01
rms(prec ) = 0.18554E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9449
4.1588 2.4554 2.0652 1.5938 1.1466 1.1466 1.1279 1.1279 0.7981 0.7981
0.8997 0.8997 0.4088 0.4088 0.5969 0.5969 0.3864 0.3864 0.4636 0.4636
0.2328 0.1999 0.1581 0.1581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4706.15626897
-Hartree energ DENC = -21267.98334786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.45461605
PAW double counting = 19755.10040837 -19998.83124288
entropy T*S EENTRO = -0.03040387
eigenvalues EBANDS = -1832.05231884
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.34552297 eV
energy without entropy = -121.31511910 energy(sigma->0) = -121.33538835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 5824
total energy-change (2. order) : 0.2360808E-04 (-0.2427197E-04)
number of electron 169.9999974 magnetization
augmentation part 54.1284180 magnetization
Broyden mixing:
rms(total) = 0.48222E-02 rms(broyden)= 0.47955E-02
rms(prec ) = 0.71723E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9905
4.8843 2.5094 2.5094 1.4474 1.4474 1.1092 1.1092 1.0571 1.0571 0.7871
0.7871 0.8071 0.8071 0.4088 0.4088 0.3864 0.3864 0.5887 0.5887 0.4666
0.4608 0.2328 0.1999 0.1581 0.1581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4706.15626897
-Hartree energ DENC = -21268.28724822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.45634276
PAW double counting = 19755.51589239 -19999.24010577
entropy T*S EENTRO = -0.03054077
eigenvalues EBANDS = -1831.75660581
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.34549936 eV
energy without entropy = -121.31495860 energy(sigma->0) = -121.33531911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 6464
total energy-change (2. order) :-0.2265549E-04 (-0.1665961E-04)
number of electron 169.9999974 magnetization
augmentation part 54.1283951 magnetization
Broyden mixing:
rms(total) = 0.32393E-02 rms(broyden)= 0.31800E-02
rms(prec ) = 0.45421E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0234
5.5392 2.4836 2.4836 1.5716 1.3144 1.3144 1.1302 1.1302 1.1820 0.7983
0.7983 0.9087 0.9087 0.4088 0.4088 0.3864 0.3864 0.6092 0.6092 0.5534
0.4824 0.4512 0.2328 0.1999 0.1581 0.1581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4706.15626897
-Hartree energ DENC = -21268.40694731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.45684400
PAW double counting = 19755.75898033 -19999.48119288
entropy T*S EENTRO = -0.03081671
eigenvalues EBANDS = -1831.63915551
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.34552202 eV
energy without entropy = -121.31470531 energy(sigma->0) = -121.33524978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 5208
total energy-change (2. order) :-0.5670478E-05 (-0.1049300E-05)
number of electron 169.9999974 magnetization
augmentation part 54.1283951 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 4706.15626897
-Hartree energ DENC = -21268.42645845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.45662216
PAW double counting = 19755.71992631 -19999.44221522
entropy T*S EENTRO = -0.03084401
eigenvalues EBANDS = -1831.61932454
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.34552769 eV
energy without entropy = -121.31468368 energy(sigma->0) = -121.33524635
--------------------------------------------------------------------------------------------------------
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)
1-105.2510 2-105.6051 3-105.1048 4-105.1896 5-105.6367
6-105.5576 7 -74.0181 8 -73.4084 9 -73.4123 10 -73.4031
11 -73.2402 12 -73.9037 13 -73.9784 14 -73.4131 15 -73.2658
16 -74.0229 17 -73.2105 18 -73.3848 19 -74.0921 20 -73.7344
21 -37.1812 22 -37.2689
E-fermi : 0.2590 XC(G=0): -7.6460 alpha+bet : -7.9360
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.7411 2.00000
2 -20.6523 2.00000
3 -20.6265 2.00000
4 -20.5350 2.00000
5 -20.3671 2.00000
6 -20.2671 2.00000
7 -20.1801 2.00000
8 -20.1502 2.00000
9 -20.1305 2.00000
10 -20.1217 2.00000
11 -20.0143 2.00000
12 -20.0085 2.00000
13 -19.9949 2.00000
14 -19.9803 2.00000
15 -19.9341 2.00000
16 -19.9206 2.00000
17 -19.9038 2.00000
18 -19.8818 2.00000
19 -19.8681 2.00000
20 -19.8291 2.00000
21 -19.7759 2.00000
22 -19.7400 2.00000
23 -19.6589 2.00000
24 -19.5842 2.00000
25 -19.5615 2.00000
26 -19.5537 2.00000
27 -19.5457 2.00000
28 -19.5003 2.00000
29 -19.4813 2.00000
30 -19.4621 2.00000
31 -18.1281 2.00000
32 -17.7852 2.00000
33 -17.6490 2.00000
34 -16.8575 2.00000
35 -16.3086 2.00000
36 -16.1691 2.00000
37 -15.7634 2.00000
38 -15.7547 2.00000
39 -15.7111 2.00000
40 -15.6279 2.00000
41 -15.2564 2.00000
42 -15.2159 2.00000
43 -14.8013 2.00000
44 -14.7373 2.00000
45 -7.5414 2.00000
46 -7.3817 2.00000
47 -6.0894 2.00000
48 -5.7918 2.00000
49 -5.4647 2.00000
50 -4.4903 2.00000
51 -4.0559 2.00000
52 -3.3262 2.00000
53 -3.2577 2.00000
54 -3.2031 2.00000
55 -3.1386 2.00000
56 -3.0010 2.00000
57 -2.9460 2.00000
58 -2.8240 2.00000
59 -2.6822 2.00000
60 -2.4446 2.00000
61 -2.2790 2.00000
62 -2.2349 2.00000
63 -2.1718 2.00000
64 -2.0728 2.00000
65 -1.9128 2.00000
66 -1.8073 2.00000
67 -1.5105 2.00000
68 -1.4818 2.00000
69 -1.4089 2.00000
70 -1.2655 2.00000
71 -1.0334 2.00000
72 -0.7189 2.00000
73 -0.6447 2.00000
74 -0.5694 2.00000
75 -0.4110 2.00002
76 -0.3604 2.00011
77 -0.3392 2.00020
78 -0.2072 2.00476
79 -0.1327 2.01823
80 -0.0726 2.04083
81 -0.0361 2.05748
82 0.0183 2.07077
83 0.0840 2.01360
84 0.1423 1.82498
85 0.2333 1.21579
86 0.2826 0.80216
87 1.1807 -0.00000
88 1.4850 -0.00000
89 3.0271 -0.00000
90 4.1517 -0.00000
91 5.2180 -0.00000
92 5.6161 0.00000
93 5.7369 0.00000
94 6.2212 0.00000
95 6.4427 0.00000
96 7.0605 0.00000
97 7.8049 0.00000
98 7.8302 0.00000
99 8.0362 0.00000
100 8.1489 0.00000
101 8.1853 0.00000
102 8.7223 0.00000
k-point 2 : 0.2000 0.0000 0.0000
band No. band energies occupation
1 -20.7604 2.00000
2 -20.6633 2.00000
3 -20.6247 2.00000
4 -20.5465 2.00000
5 -20.3877 2.00000
6 -20.2649 2.00000
7 -20.1909 2.00000
8 -20.1516 2.00000
9 -20.1301 2.00000
10 -20.1245 2.00000
11 -20.0107 2.00000
12 -20.0048 2.00000
13 -19.9843 2.00000
14 -19.9755 2.00000
15 -19.9310 2.00000
16 -19.9178 2.00000
17 -19.9019 2.00000
18 -19.8901 2.00000
19 -19.8381 2.00000
20 -19.7737 2.00000
21 -19.7695 2.00000
22 -19.7369 2.00000
23 -19.6569 2.00000
24 -19.5836 2.00000
25 -19.5656 2.00000
26 -19.5540 2.00000
27 -19.5458 2.00000
28 -19.4997 2.00000
29 -19.4817 2.00000
30 -19.4621 2.00000
31 -18.0272 2.00000
32 -17.7607 2.00000
33 -17.6233 2.00000
34 -16.9655 2.00000
35 -16.3657 2.00000
36 -16.2483 2.00000
37 -15.8269 2.00000
38 -15.7828 2.00000
39 -15.6944 2.00000
40 -15.6757 2.00000
41 -15.1639 2.00000
42 -15.1168 2.00000
43 -14.8353 2.00000
44 -14.7733 2.00000
45 -7.2630 2.00000
46 -7.1144 2.00000
47 -6.0622 2.00000
48 -5.8460 2.00000
49 -5.3406 2.00000
50 -4.5806 2.00000
51 -4.1494 2.00000
52 -4.0561 2.00000
53 -3.8692 2.00000
54 -3.5701 2.00000
55 -3.5127 2.00000
56 -3.0447 2.00000
57 -2.8491 2.00000
58 -2.7700 2.00000
59 -2.6905 2.00000
60 -2.5070 2.00000
61 -2.2865 2.00000
62 -2.1932 2.00000
63 -2.0201 2.00000
64 -1.9553 2.00000
65 -1.8507 2.00000
66 -1.7899 2.00000
67 -1.4933 2.00000
68 -1.3342 2.00000
69 -1.1416 2.00000
70 -1.0442 2.00000
71 -0.9551 2.00000
72 -0.6596 2.00000
73 -0.6292 2.00000
74 -0.5550 2.00000
75 -0.4966 2.00000
76 -0.4602 2.00000
77 -0.3126 2.00040
78 -0.2059 2.00490
79 -0.1963 2.00593
80 -0.1081 2.02620
81 -0.0743 2.04008
82 -0.0203 2.06378
83 0.0548 2.05435
84 0.1294 1.88059
85 0.1957 1.50704
86 0.2594 0.99666
87 1.8976 -0.00000
88 2.0718 -0.00000
89 3.3663 -0.00000
90 4.3444 -0.00000
91 5.2666 -0.00000
92 5.6003 0.00000
93 5.7641 0.00000
94 6.1558 0.00000
95 6.6647 0.00000
96 7.0629 0.00000
97 7.8319 0.00000
98 7.9193 0.00000
99 8.0286 0.00000
100 8.1903 0.00000
101 8.4343 0.00000
102 8.6948 0.00000
k-point 3 : 0.0000 0.2000 0.0000
band No. band energies occupation
1 -20.7588 2.00000
2 -20.6625 2.00000
3 -20.6245 2.00000
4 -20.5454 2.00000
5 -20.3869 2.00000
6 -20.2652 2.00000
7 -20.1912 2.00000
8 -20.1508 2.00000
9 -20.1296 2.00000
10 -20.1237 2.00000
11 -20.0060 2.00000
12 -20.0043 2.00000
13 -19.9889 2.00000
14 -19.9755 2.00000
15 -19.9309 2.00000
16 -19.9182 2.00000
17 -19.9023 2.00000
18 -19.8832 2.00000
19 -19.8378 2.00000
20 -19.7775 2.00000
21 -19.7702 2.00000
22 -19.7378 2.00000
23 -19.6567 2.00000
24 -19.5836 2.00000
25 -19.5668 2.00000
26 -19.5540 2.00000
27 -19.5458 2.00000
28 -19.4996 2.00000
29 -19.4816 2.00000
30 -19.4621 2.00000
31 -18.0942 2.00000
32 -17.7681 2.00000
33 -17.6383 2.00000
34 -16.8511 2.00000
35 -16.3406 2.00000
36 -16.2450 2.00000
37 -15.8383 2.00000
38 -15.8015 2.00000
39 -15.7274 2.00000
40 -15.6951 2.00000
41 -15.1406 2.00000
42 -15.1041 2.00000
43 -14.8298 2.00000
44 -14.7665 2.00000
45 -7.2661 2.00000
46 -7.1143 2.00000
47 -6.1145 2.00000
48 -5.7942 2.00000
49 -5.4532 2.00000
50 -4.5852 2.00000
51 -4.1928 2.00000
52 -4.0590 2.00000
53 -3.9397 2.00000
54 -3.5316 2.00000
55 -3.3603 2.00000
56 -3.1351 2.00000
57 -2.9416 2.00000
58 -2.7758 2.00000
59 -2.7205 2.00000
60 -2.4955 2.00000
61 -2.3275 2.00000
62 -2.1945 2.00000
63 -2.0197 2.00000
64 -1.8981 2.00000
65 -1.8090 2.00000
66 -1.7630 2.00000
67 -1.4469 2.00000
68 -1.4152 2.00000
69 -1.0773 2.00000
70 -1.0369 2.00000
71 -0.9823 2.00000
72 -0.6236 2.00000
73 -0.5547 2.00000
74 -0.5452 2.00000
75 -0.5043 2.00000
76 -0.4407 2.00001
77 -0.3189 2.00034
78 -0.2578 2.00158
79 -0.1730 2.00922
80 -0.1167 2.02322
81 -0.0310 2.05963
82 0.0028 2.07002
83 0.0452 2.06178
84 0.1072 1.95749
85 0.1961 1.50447
86 0.2712 0.89730
87 1.9050 -0.00000
88 2.0798 -0.00000
89 3.3157 -0.00000
90 4.3470 -0.00000
91 5.2977 -0.00000
92 5.6637 0.00000
93 5.8070 0.00000
94 6.2115 0.00000
95 6.6706 0.00000
96 7.0936 0.00000
97 7.8574 0.00000
98 7.9181 0.00000
99 8.0816 0.00000
100 8.2519 0.00000
101 8.4510 0.00000
102 8.6773 0.00000
k-point 4 : 0.4000 0.0000 0.0000
band No. band energies occupation
1 -20.7897 2.00000
2 -20.6816 2.00000
3 -20.6227 2.00000
4 -20.5653 2.00000
5 -20.4113 2.00000
6 -20.2604 2.00000
7 -20.1971 2.00000
8 -20.1530 2.00000
9 -20.1305 2.00000
10 -20.1211 2.00000
11 -20.0147 2.00000
12 -20.0038 2.00000
13 -19.9739 2.00000
14 -19.9666 2.00000
15 -19.9271 2.00000
16 -19.9148 2.00000
17 -19.9004 2.00000
18 -19.8925 2.00000
19 -19.7999 2.00000
20 -19.7582 2.00000
21 -19.7338 2.00000
22 -19.6923 2.00000
23 -19.6537 2.00000
24 -19.5826 2.00000
25 -19.5755 2.00000
26 -19.5545 2.00000
27 -19.5458 2.00000
28 -19.4987 2.00000
29 -19.4826 2.00000
30 -19.4621 2.00000
31 -17.7766 2.00000
32 -17.6794 2.00000
33 -17.5379 2.00000
34 -17.2293 2.00000
35 -16.5929 2.00000
36 -16.5131 2.00000
37 -15.9255 2.00000
38 -15.8989 2.00000
39 -15.4306 2.00000
40 -15.3969 2.00000
41 -15.0709 2.00000
42 -15.0532 2.00000
43 -14.9998 2.00000
44 -14.9039 2.00000
45 -6.5211 2.00000
46 -6.3947 2.00000
47 -6.0081 2.00000
48 -5.8686 2.00000
49 -5.3953 2.00000
50 -5.3084 2.00000
51 -4.9966 2.00000
52 -4.5058 2.00000
53 -4.0372 2.00000
54 -3.9238 2.00000
55 -3.7139 2.00000
56 -3.3826 2.00000
57 -2.9007 2.00000
58 -2.8624 2.00000
59 -2.8208 2.00000
60 -2.7011 2.00000
61 -2.3711 2.00000
62 -2.2400 2.00000
63 -2.0727 2.00000
64 -2.0177 2.00000
65 -1.4907 2.00000
66 -1.4377 2.00000
67 -1.2962 2.00000
68 -1.1297 2.00000
69 -1.0541 2.00000
70 -0.7474 2.00000
71 -0.7156 2.00000
72 -0.6887 2.00000
73 -0.6417 2.00000
74 -0.6062 2.00000
75 -0.5284 2.00000
76 -0.4326 2.00001
77 -0.3574 2.00012
78 -0.2416 2.00228
79 -0.1987 2.00565
80 -0.1418 2.01579
81 -0.1130 2.02446
82 -0.0512 2.05069
83 0.0968 1.98561
84 0.1484 1.79547
85 0.1795 1.61775
86 0.2171 1.34640
87 2.9271 -0.00000
88 3.0020 -0.00000
89 4.0498 -0.00000
90 4.8050 -0.00000
91 4.9202 -0.00000
92 5.3058 -0.00000
93 5.9279 0.00000
94 6.3025 0.00000
95 6.9560 0.00000
96 7.3046 0.00000
97 7.7113 0.00000
98 7.8960 0.00000
99 8.1516 0.00000
100 8.3198 0.00000
101 8.5095 0.00000
102 8.7905 0.00000
k-point 5 : 0.0000 0.4000 0.0000
band No. band energies occupation
1 -20.7861 2.00000
2 -20.6782 2.00000
3 -20.6221 2.00000
4 -20.5642 2.00000
5 -20.4087 2.00000
6 -20.2616 2.00000
7 -20.1971 2.00000
8 -20.1513 2.00000
9 -20.1284 2.00000
10 -20.1184 2.00000
11 -20.0135 2.00000
12 -20.0040 2.00000
13 -19.9749 2.00000
14 -19.9663 2.00000
15 -19.9276 2.00000
16 -19.9150 2.00000
17 -19.8996 2.00000
18 -19.8808 2.00000
19 -19.8014 2.00000
20 -19.7589 2.00000
21 -19.7350 2.00000
22 -19.7012 2.00000
23 -19.6491 2.00000
24 -19.5825 2.00000
25 -19.5801 2.00000
26 -19.5546 2.00000
27 -19.5456 2.00000
28 -19.4985 2.00000
29 -19.4822 2.00000
30 -19.4619 2.00000
31 -18.0397 2.00000
32 -17.6944 2.00000
33 -17.5545 2.00000
34 -16.8619 2.00000
35 -16.5789 2.00000
36 -16.5201 2.00000
37 -15.9524 2.00000
38 -15.9442 2.00000
39 -15.4629 2.00000
40 -15.4002 2.00000
41 -15.0485 2.00000
42 -15.0328 2.00000
43 -14.9923 2.00000
44 -14.8772 2.00000
45 -6.5447 2.00000
46 -6.3783 2.00000
47 -6.1024 2.00000
48 -5.7916 2.00000
49 -5.4413 2.00000
50 -5.3075 2.00000
51 -5.2457 2.00000
52 -4.5141 2.00000
53 -4.3351 2.00000
54 -3.8936 2.00000
55 -3.6724 2.00000
56 -3.3452 2.00000
57 -2.8755 2.00000
58 -2.8473 2.00000
59 -2.8033 2.00000
60 -2.7127 2.00000
61 -2.5537 2.00000
62 -2.1049 2.00000
63 -2.0330 2.00000
64 -1.9477 2.00000
65 -1.5274 2.00000
66 -1.4768 2.00000
67 -1.2694 2.00000
68 -1.0647 2.00000
69 -0.9340 2.00000
70 -0.7734 2.00000
71 -0.7170 2.00000
72 -0.6795 2.00000
73 -0.6256 2.00000
74 -0.5806 2.00000
75 -0.4317 2.00001
76 -0.3990 2.00003
77 -0.3428 2.00018
78 -0.2845 2.00083
79 -0.2582 2.00156
80 -0.1856 2.00729
81 -0.0617 2.04580
82 0.0396 2.06495
83 0.0821 2.01719
84 0.1142 1.93607
85 0.1861 1.57365
86 0.2783 0.83766
87 2.9587 -0.00000
88 3.0403 -0.00000
89 3.9323 -0.00000
90 4.7567 -0.00000
91 4.9608 -0.00000
92 5.4544 -0.00000
93 6.1657 0.00000
94 6.4494 0.00000
95 6.9680 0.00000
96 7.2632 0.00000
97 7.7786 0.00000
98 7.8396 0.00000
99 8.1629 0.00000
100 8.4487 0.00000
101 8.6310 0.00000
102 8.8492 0.00000
k-point 6 : 0.2000 0.2000 0.0000
band No. band energies occupation
1 -20.7125 2.00000
2 -20.6887 2.00000
3 -20.6294 2.00000
4 -20.5517 2.00000
5 -20.4236 2.00000
6 -20.2630 2.00000
7 -20.1706 2.00000
8 -20.1505 2.00000
9 -20.1279 2.00000
10 -20.1027 2.00000
11 -20.0929 2.00000
12 -20.0032 2.00000
13 -20.0024 2.00000
14 -19.9817 2.00000
15 -19.9287 2.00000
16 -19.9160 2.00000
17 -19.9005 2.00000
18 -19.8418 2.00000
19 -19.8262 2.00000
20 -19.8011 2.00000
21 -19.7575 2.00000
22 -19.7314 2.00000
23 -19.6557 2.00000
24 -19.5831 2.00000
25 -19.5622 2.00000
26 -19.5533 2.00000
27 -19.5450 2.00000
28 -19.4998 2.00000
29 -19.4836 2.00000
30 -19.4621 2.00000
31 -18.0004 2.00000
32 -17.6587 2.00000
33 -17.5662 2.00000
34 -16.9497 2.00000
35 -16.3447 2.00000
36 -16.1837 2.00000
37 -15.9475 2.00000
38 -15.8499 2.00000
39 -15.8049 2.00000
40 -15.5997 2.00000
41 -15.2530 2.00000
42 -15.0216 2.00000
43 -14.8883 2.00000
44 -14.8238 2.00000
45 -7.0675 2.00000
46 -6.8870 2.00000
47 -6.2272 2.00000
48 -5.8265 2.00000
49 -5.3993 2.00000
50 -4.8353 2.00000
51 -4.5403 2.00000
52 -4.2475 2.00000
53 -3.7155 2.00000
54 -3.4198 2.00000
55 -3.2875 2.00000
56 -3.2238 2.00000
57 -3.1682 2.00000
58 -2.8093 2.00000
59 -2.6708 2.00000
60 -2.5965 2.00000
61 -2.5003 2.00000
62 -2.4093 2.00000
63 -2.0715 2.00000
64 -1.9761 2.00000
65 -1.7300 2.00000
66 -1.5677 2.00000
67 -1.3466 2.00000
68 -1.1953 2.00000
69 -1.1127 2.00000
70 -0.9342 2.00000
71 -0.7512 2.00000
72 -0.6620 2.00000
73 -0.5880 2.00000
74 -0.5690 2.00000
75 -0.5349 2.00000
76 -0.4676 2.00000
77 -0.3785 2.00006
78 -0.3186 2.00034
79 -0.1769 2.00859
80 -0.0696 2.04216
81 -0.0548 2.04898
82 0.0174 2.07083
83 0.0472 2.06040
84 0.1229 1.90569
85 0.1448 1.81314
86 0.3881 0.12102
87 2.0225 -0.00000
88 2.6677 -0.00000
89 3.6280 -0.00000
90 4.3446 -0.00000
91 5.1701 -0.00000
92 5.6689 0.00000
93 5.7664 0.00000
94 6.3903 0.00000
95 6.8717 0.00000
96 7.1925 0.00000
97 7.6947 0.00000
98 7.8944 0.00000
99 8.1529 0.00000
100 8.2819 0.00000
101 8.2928 0.00000
102 8.6833 0.00000
k-point 7 : -0.2000 0.2000 0.0000
band No. band energies occupation
1 -20.7961 2.00000
2 -20.6330 2.00000
3 -20.6221 2.00000
4 -20.5386 2.00000
5 -20.3611 2.00000
6 -20.2665 2.00000
7 -20.2297 2.00000
8 -20.1519 2.00000
9 -20.1360 2.00000
10 -20.1268 2.00000
11 -20.0151 2.00000
12 -20.0097 2.00000
13 -19.9757 2.00000
14 -19.9670 2.00000
15 -19.9308 2.00000
16 -19.9219 2.00000
17 -19.9186 2.00000
18 -19.9000 2.00000
19 -19.8700 2.00000
20 -19.7765 2.00000
21 -19.7377 2.00000
22 -19.6971 2.00000
23 -19.6522 2.00000
24 -19.5838 2.00000
25 -19.5800 2.00000
26 -19.5552 2.00000
27 -19.5458 2.00000
28 -19.4992 2.00000
29 -19.4802 2.00000
30 -19.4615 2.00000
31 -17.9894 2.00000
32 -17.7958 2.00000
33 -17.4701 2.00000
34 -16.9667 2.00000
35 -16.2568 2.00000
36 -16.2143 2.00000
37 -15.9444 2.00000
38 -15.8235 2.00000
39 -15.7979 2.00000
40 -15.5986 2.00000
41 -15.2921 2.00000
42 -15.0063 2.00000
43 -14.9071 2.00000
44 -14.8395 2.00000
45 -7.0175 2.00000
46 -6.8586 2.00000
47 -6.2116 2.00000
48 -5.9581 2.00000
49 -5.3315 2.00000
50 -5.0356 2.00000
51 -4.6803 2.00000
52 -4.1018 2.00000
53 -3.5910 2.00000
54 -3.4646 2.00000
55 -3.3597 2.00000
56 -3.0850 2.00000
57 -3.0196 2.00000
58 -2.8236 2.00000
59 -2.6521 2.00000
60 -2.5849 2.00000
61 -2.4918 2.00000
62 -2.4388 2.00000
63 -2.1129 2.00000
64 -1.9715 2.00000
65 -1.8098 2.00000
66 -1.5028 2.00000
67 -1.3695 2.00000
68 -1.2471 2.00000
69 -1.1204 2.00000
70 -1.0289 2.00000
71 -0.7130 2.00000
72 -0.6530 2.00000
73 -0.6088 2.00000
74 -0.5241 2.00000
75 -0.4619 2.00000
76 -0.4248 2.00001
77 -0.3725 2.00008
78 -0.2702 2.00118
79 -0.1813 2.00791
80 -0.1078 2.02633
81 -0.0499 2.05125
82 0.0239 2.07012
83 0.0750 2.02944
84 0.1010 1.97481
85 0.2151 1.36167
86 0.2977 0.67909
87 1.9772 -0.00000
88 2.7109 -0.00000
89 3.3792 -0.00000
90 4.4050 -0.00000
91 5.2829 -0.00000
92 5.6033 0.00000
93 6.1133 0.00000
94 6.1713 0.00000
95 6.7970 0.00000
96 7.0860 0.00000
97 7.6742 0.00000
98 7.9439 0.00000
99 8.0874 0.00000
100 8.2637 0.00000
101 8.5884 0.00000
102 8.6979 0.00000
k-point 8 : 0.4000 0.2000 0.0000
band No. band energies occupation
1 -20.7351 2.00000
2 -20.6755 2.00000
3 -20.6247 2.00000
4 -20.5593 2.00000
5 -20.4151 2.00000
6 -20.2607 2.00000
7 -20.1796 2.00000
8 -20.1535 2.00000
9 -20.1389 2.00000
10 -20.1105 2.00000
11 -20.0866 2.00000
12 -20.0158 2.00000
13 -20.0032 2.00000
14 -19.9767 2.00000
15 -19.9258 2.00000
16 -19.9155 2.00000
17 -19.9133 2.00000
18 -19.8973 2.00000
19 -19.8028 2.00000
20 -19.7745 2.00000
21 -19.7583 2.00000
22 -19.7299 2.00000
23 -19.6530 2.00000
24 -19.5829 2.00000
25 -19.5652 2.00000
26 -19.5535 2.00000
27 -19.5445 2.00000
28 -19.4992 2.00000
29 -19.4829 2.00000
30 -19.4614 2.00000
31 -17.7561 2.00000
32 -17.4439 2.00000
33 -17.4160 2.00000
34 -17.2083 2.00000
35 -16.5291 2.00000
36 -16.3766 2.00000
37 -15.9152 2.00000
38 -15.7616 2.00000
39 -15.6477 2.00000
40 -15.5399 2.00000
41 -15.1883 2.00000
42 -15.1360 2.00000
43 -15.0873 2.00000
44 -14.9754 2.00000
45 -6.5632 2.00000
46 -6.4895 2.00000
47 -6.0915 2.00000
48 -5.9581 2.00000
49 -5.6867 2.00000
50 -5.2909 2.00000
51 -5.0171 2.00000
52 -4.3554 2.00000
53 -3.8900 2.00000
54 -3.5875 2.00000
55 -3.3719 2.00000
56 -3.1888 2.00000
57 -3.0461 2.00000
58 -2.9470 2.00000
59 -2.7528 2.00000
60 -2.5594 2.00000
61 -2.4373 2.00000
62 -2.4124 2.00000
63 -2.1965 2.00000
64 -2.1040 2.00000
65 -1.6548 2.00000
66 -1.4252 2.00000
67 -1.2845 2.00000
68 -1.0806 2.00000
69 -1.0136 2.00000
70 -0.7677 2.00000
71 -0.7508 2.00000
72 -0.6940 2.00000
73 -0.5919 2.00000
74 -0.5446 2.00000
75 -0.4666 2.00000
76 -0.4217 2.00002
77 -0.3976 2.00004
78 -0.2811 2.00090
79 -0.1952 2.00606
80 -0.1185 2.02261
81 -0.0351 2.05791
82 0.0633 2.04548
83 0.0852 2.01136
84 0.1378 1.84523
85 0.1837 1.58983
86 0.3474 0.32673
87 2.6122 -0.00000
88 3.1461 -0.00000
89 4.0689 -0.00000
90 4.5457 -0.00000
91 4.8626 -0.00000
92 5.3667 -0.00000
93 5.9948 0.00000
94 6.4263 0.00000
95 7.1044 0.00000
96 7.4202 0.00000
97 7.7289 0.00000
98 7.9294 0.00000
99 8.2362 0.00000
100 8.3501 0.00000
101 8.4445 0.00000
102 8.7542 0.00000
k-point 9 : -0.2000 0.4000 0.0000
band No. band energies occupation
1 -20.7825 2.00000
2 -20.6355 2.00000
3 -20.6202 2.00000
4 -20.5569 2.00000
5 -20.3810 2.00000
6 -20.2656 2.00000
7 -20.2071 2.00000
8 -20.1521 2.00000
9 -20.1305 2.00000
10 -20.1201 2.00000
11 -20.0462 2.00000
12 -20.0067 2.00000
13 -19.9870 2.00000
14 -19.9789 2.00000
15 -19.9647 2.00000
16 -19.9264 2.00000
17 -19.9155 2.00000
18 -19.8976 2.00000
19 -19.8408 2.00000
20 -19.7735 2.00000
21 -19.7354 2.00000
22 -19.7011 2.00000
23 -19.6509 2.00000
24 -19.5834 2.00000
25 -19.5803 2.00000
26 -19.5548 2.00000
27 -19.5448 2.00000
28 -19.4987 2.00000
29 -19.4807 2.00000
30 -19.4608 2.00000
31 -17.9452 2.00000
32 -17.5919 2.00000
33 -17.3063 2.00000
34 -16.9587 2.00000
35 -16.4610 2.00000
36 -16.4141 2.00000
37 -15.9346 2.00000
38 -15.7920 2.00000
39 -15.6017 2.00000
40 -15.5800 2.00000
41 -15.1745 2.00000
42 -15.1462 2.00000
43 -15.1004 2.00000
44 -14.9503 2.00000
45 -6.5350 2.00000
46 -6.3989 2.00000
47 -6.1447 2.00000
48 -6.0135 2.00000
49 -5.7870 2.00000
50 -5.4036 2.00000
51 -5.1392 2.00000
52 -4.2370 2.00000
53 -3.9699 2.00000
54 -3.6122 2.00000
55 -3.3975 2.00000
56 -3.3219 2.00000
57 -3.0022 2.00000
58 -2.9033 2.00000
59 -2.7390 2.00000
60 -2.5695 2.00000
61 -2.4159 2.00000
62 -2.3237 2.00000
63 -2.2728 2.00000
64 -1.9894 2.00000
65 -1.6975 2.00000
66 -1.4219 2.00000
67 -1.2061 2.00000
68 -1.0960 2.00000
69 -1.0530 2.00000
70 -0.8477 2.00000
71 -0.7028 2.00000
72 -0.6822 2.00000
73 -0.5606 2.00000
74 -0.5235 2.00000
75 -0.4567 2.00001
76 -0.3981 2.00003
77 -0.3552 2.00012
78 -0.1945 2.00614
79 -0.1590 2.01183
80 -0.0349 2.05796
81 -0.0144 2.06581
82 0.0365 2.06641
83 0.1028 1.97007
84 0.1290 1.88245
85 0.2349 1.20262
86 0.2434 1.13178
87 2.6053 -0.00000
88 3.1874 -0.00000
89 3.7371 -0.00000
90 4.5987 -0.00000
91 5.1146 -0.00000
92 5.3434 -0.00000
93 6.2218 0.00000
94 6.4754 0.00000
95 7.0451 0.00000
96 7.3298 0.00000
97 7.7112 0.00000
98 7.9560 0.00000
99 8.2693 0.00000
100 8.3846 0.00000
101 8.7429 0.00000
102 8.8574 0.00000
k-point 10 : -0.4000 0.2000 0.0000
band No. band energies occupation
1 -20.7847 2.00000
2 -20.6368 2.00000
3 -20.6207 2.00000
4 -20.5584 2.00000
5 -20.3829 2.00000
6 -20.2649 2.00000
7 -20.2067 2.00000
8 -20.1533 2.00000
9 -20.1320 2.00000
10 -20.1217 2.00000
11 -20.0440 2.00000
12 -20.0066 2.00000
13 -19.9871 2.00000
14 -19.9806 2.00000
15 -19.9715 2.00000
16 -19.9262 2.00000
17 -19.9152 2.00000
18 -19.8975 2.00000
19 -19.8414 2.00000
20 -19.7729 2.00000
21 -19.7334 2.00000
22 -19.6972 2.00000
23 -19.6528 2.00000
24 -19.5834 2.00000
25 -19.5781 2.00000
26 -19.5548 2.00000
27 -19.5449 2.00000
28 -19.4989 2.00000
29 -19.4807 2.00000
30 -19.4611 2.00000
31 -17.7432 2.00000
32 -17.5847 2.00000
33 -17.3133 2.00000
34 -17.2164 2.00000
35 -16.4434 2.00000
36 -16.4266 2.00000
37 -15.9044 2.00000
38 -15.7627 2.00000
39 -15.6047 2.00000
40 -15.5582 2.00000
41 -15.2032 2.00000
42 -15.1475 2.00000
43 -15.1112 2.00000
44 -14.9679 2.00000
45 -6.4828 2.00000
46 -6.3698 2.00000
47 -6.2014 2.00000
48 -6.0138 2.00000
49 -5.7966 2.00000
50 -5.3840 2.00000
51 -4.9996 2.00000
52 -4.1127 2.00000
53 -3.8906 2.00000
54 -3.5994 2.00000
55 -3.5399 2.00000
56 -3.2084 2.00000
57 -2.9964 2.00000
58 -2.8239 2.00000
59 -2.7345 2.00000
60 -2.6480 2.00000
61 -2.4022 2.00000
62 -2.3346 2.00000
63 -2.2642 2.00000
64 -2.1601 2.00000
65 -1.6367 2.00000
66 -1.4133 2.00000
67 -1.2979 2.00000
68 -1.1406 2.00000
69 -1.0105 2.00000
70 -0.7703 2.00000
71 -0.7147 2.00000
72 -0.6639 2.00000
73 -0.5670 2.00000
74 -0.5190 2.00000
75 -0.4521 2.00001
76 -0.4333 2.00001
77 -0.3874 2.00005
78 -0.2568 2.00162
79 -0.1867 2.00713
80 -0.1066 2.02677
81 -0.0727 2.04078
82 0.0417 2.06386
83 0.1117 1.94398
84 0.1470 1.80244
85 0.2063 1.42918
86 0.2930 0.71678
87 2.5796 -0.00000
88 3.1747 -0.00000
89 3.8142 -0.00000
90 4.6188 -0.00000
91 5.1023 -0.00000
92 5.2579 -0.00000
93 6.0811 0.00000
94 6.3822 0.00000
95 7.0325 0.00000
96 7.3830 0.00000
97 7.6613 0.00000
98 8.0357 0.00000
99 8.1511 0.00000
100 8.3918 0.00000
101 8.5506 0.00000
102 8.7906 0.00000
k-point 11 : 0.2000 0.4000 0.0000
band No. band energies occupation
1 -20.7320 2.00000
2 -20.6735 2.00000
3 -20.6249 2.00000
4 -20.5589 2.00000
5 -20.4139 2.00000
6 -20.2613 2.00000
7 -20.1800 2.00000
8 -20.1531 2.00000
9 -20.1372 2.00000
10 -20.1081 2.00000
11 -20.0849 2.00000
12 -20.0187 2.00000
13 -20.0035 2.00000
14 -19.9767 2.00000
15 -19.9259 2.00000
16 -19.9144 2.00000
17 -19.9053 2.00000
18 -19.8966 2.00000
19 -19.8035 2.00000
20 -19.7803 2.00000
21 -19.7574 2.00000
22 -19.7301 2.00000
23 -19.6532 2.00000
24 -19.5828 2.00000
25 -19.5679 2.00000
26 -19.5537 2.00000
27 -19.5444 2.00000
28 -19.4992 2.00000
29 -19.4824 2.00000
30 -19.4612 2.00000
31 -17.9505 2.00000
32 -17.4512 2.00000
33 -17.4232 2.00000
34 -16.9482 2.00000
35 -16.5048 2.00000
36 -16.4000 2.00000
37 -15.9386 2.00000
38 -15.7907 2.00000
39 -15.6742 2.00000
40 -15.5432 2.00000
41 -15.1495 2.00000
42 -15.1337 2.00000
43 -15.0921 2.00000
44 -14.9510 2.00000
45 -6.5851 2.00000
46 -6.5146 2.00000
47 -6.0934 2.00000
48 -5.9573 2.00000
49 -5.6759 2.00000
50 -5.3901 2.00000
51 -5.0056 2.00000
52 -4.3916 2.00000
53 -4.0230 2.00000
54 -3.6147 2.00000
55 -3.4292 2.00000
56 -3.3221 2.00000
57 -2.9881 2.00000
58 -2.9394 2.00000
59 -2.7033 2.00000
60 -2.5720 2.00000
61 -2.4084 2.00000
62 -2.3809 2.00000
63 -2.1756 2.00000
64 -2.0026 2.00000
65 -1.7220 2.00000
66 -1.4279 2.00000
67 -1.2447 2.00000
68 -1.0695 2.00000
69 -0.9550 2.00000
70 -0.7960 2.00000
71 -0.7508 2.00000
72 -0.6565 2.00000
73 -0.6259 2.00000
74 -0.5549 2.00000
75 -0.4931 2.00000
76 -0.4133 2.00002
77 -0.3862 2.00005
78 -0.1851 2.00736
79 -0.1267 2.02001
80 -0.0553 2.04878
81 0.0049 2.07031
82 0.0245 2.07001
83 0.0578 2.05146
84 0.1378 1.84559
85 0.1732 1.65720
86 0.3530 0.29335
87 2.6269 -0.00000
88 3.1717 -0.00000
89 3.9330 -0.00000
90 4.4598 -0.00000
91 5.0844 -0.00000
92 5.3561 -0.00000
93 6.1392 0.00000
94 6.5109 0.00000
95 7.0570 0.00000
96 7.4008 0.00000
97 7.7952 0.00000
98 7.9705 0.00000
99 8.3265 0.00000
100 8.3888 0.00000
101 8.4850 0.00000
102 8.7809 0.00000
k-point 12 : 0.4000 0.4000 0.0000
band No. band energies occupation
1 -20.6778 2.00000
2 -20.6303 2.00000
3 -20.6190 2.00000
4 -20.5528 2.00000
5 -20.3891 2.00000
6 -20.2719 2.00000
7 -20.2090 2.00000
8 -20.1766 2.00000
9 -20.1499 2.00000
10 -20.1220 2.00000
11 -20.0975 2.00000
12 -20.0680 2.00000
13 -20.0070 2.00000
14 -19.9854 2.00000
15 -19.9770 2.00000
16 -19.9240 2.00000
17 -19.9131 2.00000
18 -19.8956 2.00000
19 -19.8444 2.00000
20 -19.8346 2.00000
21 -19.7727 2.00000
22 -19.7306 2.00000
23 -19.6512 2.00000
24 -19.5833 2.00000
25 -19.5635 2.00000
26 -19.5533 2.00000
27 -19.5430 2.00000
28 -19.4995 2.00000
29 -19.4810 2.00000
30 -19.4599 2.00000
31 -17.7286 2.00000
32 -17.2270 2.00000
33 -17.0375 2.00000
34 -17.0081 2.00000
35 -16.4025 2.00000
36 -16.2143 2.00000
37 -15.9304 2.00000
38 -15.8768 2.00000
39 -15.7281 2.00000
40 -15.5050 2.00000
41 -15.4474 2.00000
42 -15.3965 2.00000
43 -15.3029 2.00000
44 -15.1377 2.00000
45 -6.7595 2.00000
46 -6.5236 2.00000
47 -6.3607 2.00000
48 -6.0276 2.00000
49 -5.7477 2.00000
50 -5.3990 2.00000
51 -4.8770 2.00000
52 -4.1677 2.00000
53 -3.6477 2.00000
54 -3.5292 2.00000
55 -3.1773 2.00000
56 -3.1053 2.00000
57 -3.0556 2.00000
58 -2.9475 2.00000
59 -2.7374 2.00000
60 -2.6127 2.00000
61 -2.4153 2.00000
62 -2.3184 2.00000
63 -2.1634 2.00000
64 -1.7260 2.00000
65 -1.6273 2.00000
66 -1.5918 2.00000
67 -1.4874 2.00000
68 -1.1510 2.00000
69 -1.0365 2.00000
70 -0.7632 2.00000
71 -0.7252 2.00000
72 -0.6790 2.00000
73 -0.6493 2.00000
74 -0.5720 2.00000
75 -0.4558 2.00001
76 -0.3816 2.00006
77 -0.3067 2.00047
78 -0.2292 2.00300
79 -0.1695 2.00983
80 -0.0244 2.06225
81 0.0465 2.06094
82 0.1354 1.85573
83 0.1702 1.67532
84 0.2153 1.35999
85 0.2432 1.13300
86 0.3684 0.21025
87 2.4064 -0.00000
88 2.7214 -0.00000
89 3.8528 -0.00000
90 4.6558 -0.00000
91 4.7696 -0.00000
92 5.2002 -0.00000
93 6.3274 0.00000
94 6.6647 0.00000
95 7.3508 0.00000
96 7.6378 0.00000
97 7.9355 0.00000
98 8.0680 0.00000
99 8.2176 0.00000
100 8.3295 0.00000
101 8.7606 0.00000
102 9.1502 0.00000
k-point 13 : -0.4000 0.4000 0.0000
band No. band energies occupation
1 -20.7239 2.00000
2 -20.6239 2.00000
3 -20.5927 2.00000
4 -20.5427 2.00000
5 -20.3628 2.00000
6 -20.2719 2.00000
7 -20.2051 2.00000
8 -20.1642 2.00000
9 -20.1448 2.00000
10 -20.1249 2.00000
11 -20.1082 2.00000
12 -20.0978 2.00000
13 -20.0112 2.00000
14 -19.9930 2.00000
15 -19.9756 2.00000
16 -19.9250 2.00000
17 -19.9152 2.00000
18 -19.8955 2.00000
19 -19.8752 2.00000
20 -19.7821 2.00000
21 -19.7744 2.00000
22 -19.7316 2.00000
23 -19.6515 2.00000
24 -19.5837 2.00000
25 -19.5677 2.00000
26 -19.5538 2.00000
27 -19.5431 2.00000
28 -19.4990 2.00000
29 -19.4801 2.00000
30 -19.4598 2.00000
31 -17.7245 2.00000
32 -17.2269 2.00000
33 -17.1682 2.00000
34 -16.9160 2.00000
35 -16.2863 2.00000
36 -16.2824 2.00000
37 -15.9231 2.00000
38 -15.8718 2.00000
39 -15.7095 2.00000
40 -15.4951 2.00000
41 -15.4631 2.00000
42 -15.4144 2.00000
43 -15.3432 2.00000
44 -15.1214 2.00000
45 -6.7189 2.00000
46 -6.5637 2.00000
47 -6.2346 2.00000
48 -6.1574 2.00000
49 -5.6729 2.00000
50 -5.5363 2.00000
51 -4.9076 2.00000
52 -4.0281 2.00000
53 -3.6945 2.00000
54 -3.5483 2.00000
55 -3.1657 2.00000
56 -3.1263 2.00000
57 -3.0481 2.00000
58 -2.9228 2.00000
59 -2.7487 2.00000
60 -2.5276 2.00000
61 -2.4292 2.00000
62 -2.3391 2.00000
63 -2.1495 2.00000
64 -1.8347 2.00000
65 -1.7501 2.00000
66 -1.4900 2.00000
67 -1.3457 2.00000
68 -1.1866 2.00000
69 -1.0780 2.00000
70 -0.7692 2.00000
71 -0.7562 2.00000
72 -0.6563 2.00000
73 -0.6193 2.00000
74 -0.5551 2.00000
75 -0.4165 2.00002
76 -0.3539 2.00013
77 -0.3405 2.00019
78 -0.2501 2.00188
79 -0.1584 2.01196
80 -0.0461 2.05299
81 0.0909 1.99938
82 0.1251 1.89752
83 0.1912 1.53857
84 0.2142 1.36865
85 0.2555 1.02963
86 0.3145 0.54983
87 2.3776 -0.00000
88 2.7555 -0.00000
89 3.6869 -0.00000
90 4.8244 -0.00000
91 4.9227 -0.00000
92 5.0108 -0.00000
93 6.2931 0.00000
94 6.7132 0.00000
95 7.2523 0.00000
96 7.7061 0.00000
97 7.9663 0.00000
98 8.0267 0.00000
99 8.1488 0.00000
100 8.4228 0.00000
101 8.9108 0.00000
102 9.1257 0.00000
k-point 14 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -20.7412 2.00000
2 -20.6523 2.00000
3 -20.6266 2.00000
4 -20.5350 2.00000
5 -20.3671 2.00000
6 -20.2671 2.00000
7 -20.1801 2.00000
8 -20.1502 2.00000
9 -20.1305 2.00000
10 -20.1217 2.00000
11 -20.0143 2.00000
12 -20.0086 2.00000
13 -19.9949 2.00000
14 -19.9804 2.00000
15 -19.9341 2.00000
16 -19.9206 2.00000
17 -19.9038 2.00000
18 -19.8818 2.00000
19 -19.8681 2.00000
20 -19.8291 2.00000
21 -19.7759 2.00000
22 -19.7400 2.00000
23 -19.6589 2.00000
24 -19.5842 2.00000
25 -19.5615 2.00000
26 -19.5537 2.00000
27 -19.5457 2.00000
28 -19.5003 2.00000
29 -19.4813 2.00000
30 -19.4621 2.00000
31 -18.1282 2.00000
32 -17.7853 2.00000
33 -17.6492 2.00000
34 -16.8577 2.00000
35 -16.3088 2.00000
36 -16.1693 2.00000
37 -15.7637 2.00000
38 -15.7548 2.00000
39 -15.7111 2.00000
40 -15.6280 2.00000
41 -15.2566 2.00000
42 -15.2160 2.00000
43 -14.8015 2.00000
44 -14.7375 2.00000
45 -7.5414 2.00000
46 -7.3816 2.00000
47 -6.0896 2.00000
48 -5.7919 2.00000
49 -5.4648 2.00000
50 -4.4903 2.00000
51 -4.0562 2.00000
52 -3.3262 2.00000
53 -3.2581 2.00000
54 -3.2035 2.00000
55 -3.1385 2.00000
56 -3.0014 2.00000
57 -2.9467 2.00000
58 -2.8245 2.00000
59 -2.6827 2.00000
60 -2.4447 2.00000
61 -2.2789 2.00000
62 -2.2351 2.00000
63 -2.1720 2.00000
64 -2.0731 2.00000
65 -1.9130 2.00000
66 -1.8074 2.00000
67 -1.5109 2.00000
68 -1.4821 2.00000
69 -1.4091 2.00000
70 -1.2658 2.00000
71 -1.0337 2.00000
72 -0.7190 2.00000
73 -0.6451 2.00000
74 -0.5697 2.00000
75 -0.4122 2.00002
76 -0.3612 2.00010
77 -0.3400 2.00019
78 -0.2073 2.00475
79 -0.1329 2.01818
80 -0.0726 2.04081
81 -0.0366 2.05725
82 0.0179 2.07080
83 0.0839 2.01381
84 0.1423 1.82513
85 0.2334 1.21445
86 0.2820 0.80641
87 1.1860 -0.00000
88 1.4775 -0.00000
89 3.0326 -0.00000
90 4.1436 -0.00000
91 5.2174 -0.00000
92 5.6149 0.00000
93 5.7395 0.00000
94 6.2196 0.00000
95 6.4529 0.00000
96 7.0573 0.00000
97 7.7914 0.00000
98 7.8182 0.00000
99 8.0521 0.00000
100 8.1732 0.00000
101 8.1856 0.00000
102 8.6437 0.00000
k-point 15 : 0.2000 0.0000 0.3333
band No. band energies occupation
1 -20.7604 2.00000
2 -20.6633 2.00000
3 -20.6247 2.00000
4 -20.5465 2.00000
5 -20.3877 2.00000
6 -20.2649 2.00000
7 -20.1909 2.00000
8 -20.1516 2.00000
9 -20.1301 2.00000
10 -20.1245 2.00000
11 -20.0108 2.00000
12 -20.0048 2.00000
13 -19.9843 2.00000
14 -19.9755 2.00000
15 -19.9310 2.00000
16 -19.9178 2.00000
17 -19.9019 2.00000
18 -19.8901 2.00000
19 -19.8381 2.00000
20 -19.7736 2.00000
21 -19.7695 2.00000
22 -19.7369 2.00000
23 -19.6569 2.00000
24 -19.5836 2.00000
25 -19.5656 2.00000
26 -19.5540 2.00000
27 -19.5458 2.00000
28 -19.4997 2.00000
29 -19.4817 2.00000
30 -19.4621 2.00000
31 -18.0273 2.00000
32 -17.7607 2.00000
33 -17.6234 2.00000
34 -16.9654 2.00000
35 -16.3657 2.00000
36 -16.2484 2.00000
37 -15.8270 2.00000
38 -15.7827 2.00000
39 -15.6944 2.00000
40 -15.6758 2.00000
41 -15.1641 2.00000
42 -15.1169 2.00000
43 -14.8354 2.00000
44 -14.7732 2.00000
45 -7.2630 2.00000
46 -7.1143 2.00000
47 -6.0623 2.00000
48 -5.8461 2.00000
49 -5.3406 2.00000
50 -4.5806 2.00000
51 -4.1494 2.00000
52 -4.0562 2.00000
53 -3.8693 2.00000
54 -3.5703 2.00000
55 -3.5128 2.00000
56 -3.0448 2.00000
57 -2.8492 2.00000
58 -2.7701 2.00000
59 -2.6908 2.00000
60 -2.5072 2.00000
61 -2.2865 2.00000
62 -2.1931 2.00000
63 -2.0200 2.00000
64 -1.9553 2.00000
65 -1.8508 2.00000
66 -1.7899 2.00000
67 -1.4933 2.00000
68 -1.3345 2.00000
69 -1.1416 2.00000
70 -1.0442 2.00000
71 -0.9553 2.00000
72 -0.6598 2.00000
73 -0.6292 2.00000
74 -0.5551 2.00000
75 -0.4968 2.00000
76 -0.4601 2.00000
77 -0.3127 2.00040
78 -0.2059 2.00489
79 -0.1963 2.00592
80 -0.1081 2.02620
81 -0.0741 2.04016
82 -0.0204 2.06378
83 0.0552 2.05402
84 0.1295 1.88036
85 0.1953 1.50990
86 0.2594 0.99642
87 1.9031 -0.00000
88 2.0642 -0.00000
89 3.3710 -0.00000
90 4.3390 -0.00000
91 5.2659 -0.00000
92 5.6002 0.00000
93 5.7679 0.00000
94 6.1548 0.00000
95 6.6659 0.00000
96 7.0618 0.00000
97 7.8237 0.00000
98 7.9135 0.00000
99 8.0264 0.00000
100 8.2553 0.00000
101 8.4266 0.00000
102 8.6046 0.00000
k-point 16 : 0.0000 0.2000 0.3333
band No. band energies occupation
1 -20.7588 2.00000
2 -20.6626 2.00000
3 -20.6245 2.00000
4 -20.5454 2.00000
5 -20.3869 2.00000
6 -20.2652 2.00000
7 -20.1912 2.00000
8 -20.1508 2.00000
9 -20.1296 2.00000
10 -20.1237 2.00000
11 -20.0060 2.00000
12 -20.0043 2.00000
13 -19.9889 2.00000
14 -19.9755 2.00000
15 -19.9309 2.00000
16 -19.9182 2.00000
17 -19.9023 2.00000
18 -19.8832 2.00000
19 -19.8378 2.00000
20 -19.7775 2.00000
21 -19.7702 2.00000
22 -19.7378 2.00000
23 -19.6567 2.00000
24 -19.5836 2.00000
25 -19.5668 2.00000
26 -19.5540 2.00000
27 -19.5458 2.00000
28 -19.4996 2.00000
29 -19.4816 2.00000
30 -19.4621 2.00000
31 -18.0943 2.00000
32 -17.7681 2.00000
33 -17.6385 2.00000
34 -16.8512 2.00000
35 -16.3406 2.00000
36 -16.2450 2.00000
37 -15.8384 2.00000
38 -15.8016 2.00000
39 -15.7275 2.00000
40 -15.6952 2.00000
41 -15.1405 2.00000
42 -15.1041 2.00000
43 -14.8298 2.00000
44 -14.7664 2.00000
45 -7.2662 2.00000
46 -7.1143 2.00000
47 -6.1147 2.00000
48 -5.7942 2.00000
49 -5.4533 2.00000
50 -4.5852 2.00000
51 -4.1929 2.00000
52 -4.0591 2.00000
53 -3.9396 2.00000
54 -3.5317 2.00000
55 -3.3603 2.00000
56 -3.1349 2.00000
57 -2.9418 2.00000
58 -2.7759 2.00000
59 -2.7206 2.00000
60 -2.4956 2.00000
61 -2.3275 2.00000
62 -2.1942 2.00000
63 -2.0198 2.00000
64 -1.8981 2.00000
65 -1.8089 2.00000
66 -1.7631 2.00000
67 -1.4471 2.00000
68 -1.4155 2.00000
69 -1.0774 2.00000
70 -1.0369 2.00000
71 -0.9825 2.00000
72 -0.6236 2.00000
73 -0.5547 2.00000
74 -0.5452 2.00000
75 -0.5045 2.00000
76 -0.4411 2.00001
77 -0.3188 2.00034
78 -0.2576 2.00158
79 -0.1731 2.00920
80 -0.1170 2.02312
81 -0.0310 2.05964
82 0.0029 2.07002
83 0.0450 2.06190
84 0.1072 1.95750
85 0.1963 1.50306
86 0.2710 0.89898
87 1.9106 -0.00000
88 2.0717 -0.00000
89 3.3211 -0.00000
90 4.3403 -0.00000
91 5.2977 -0.00000
92 5.6606 0.00000
93 5.8091 0.00000
94 6.2162 0.00000
95 6.6715 0.00000
96 7.0947 0.00000
97 7.7979 0.00000
98 7.9904 0.00000
99 8.0816 0.00000
100 8.2591 0.00000
101 8.4578 0.00000
102 8.6111 0.00000
k-point 17 : -0.2000 0.0000 0.3333
band No. band energies occupation
1 -20.7604 2.00000
2 -20.6633 2.00000
3 -20.6247 2.00000
4 -20.5465 2.00000
5 -20.3877 2.00000
6 -20.2649 2.00000
7 -20.1909 2.00000
8 -20.1516 2.00000
9 -20.1301 2.00000
10 -20.1245 2.00000
11 -20.0108 2.00000
12 -20.0048 2.00000
13 -19.9843 2.00000
14 -19.9755 2.00000
15 -19.9310 2.00000
16 -19.9178 2.00000
17 -19.9019 2.00000
18 -19.8901 2.00000
19 -19.8381 2.00000
20 -19.7736 2.00000
21 -19.7695 2.00000
22 -19.7369 2.00000
23 -19.6569 2.00000
24 -19.5836 2.00000
25 -19.5656 2.00000
26 -19.5540 2.00000
27 -19.5458 2.00000
28 -19.4997 2.00000
29 -19.4817 2.00000
30 -19.4621 2.00000
31 -18.0273 2.00000
32 -17.7607 2.00000
33 -17.6233 2.00000
34 -16.9654 2.00000
35 -16.3657 2.00000
36 -16.2484 2.00000
37 -15.8270 2.00000
38 -15.7828 2.00000
39 -15.6943 2.00000
40 -15.6758 2.00000
41 -15.1641 2.00000
42 -15.1169 2.00000
43 -14.8354 2.00000
44 -14.7732 2.00000
45 -7.2630 2.00000
46 -7.1143 2.00000
47 -6.0623 2.00000
48 -5.8461 2.00000
49 -5.3406 2.00000
50 -4.5807 2.00000
51 -4.1494 2.00000
52 -4.0562 2.00000
53 -3.8693 2.00000
54 -3.5703 2.00000
55 -3.5129 2.00000
56 -3.0447 2.00000
57 -2.8491 2.00000
58 -2.7701 2.00000
59 -2.6907 2.00000
60 -2.5072 2.00000
61 -2.2865 2.00000
62 -2.1931 2.00000
63 -2.0200 2.00000
64 -1.9550 2.00000
65 -1.8508 2.00000
66 -1.7902 2.00000
67 -1.4934 2.00000
68 -1.3343 2.00000
69 -1.1415 2.00000
70 -1.0442 2.00000
71 -0.9552 2.00000
72 -0.6597 2.00000
73 -0.6292 2.00000
74 -0.5548 2.00000
75 -0.4970 2.00000
76 -0.4603 2.00000
77 -0.3127 2.00040
78 -0.2058 2.00490
79 -0.1964 2.00591
80 -0.1081 2.02621
81 -0.0742 2.04012
82 -0.0202 2.06384
83 0.0550 2.05416
84 0.1295 1.88050
85 0.1956 1.50809
86 0.2592 0.99830
87 1.9035 -0.00000
88 2.0637 -0.00000
89 3.3712 -0.00000
90 4.3390 -0.00000
91 5.2668 -0.00000
92 5.5984 0.00000
93 5.7685 0.00000
94 6.1516 0.00000
95 6.6738 0.00000
96 7.0651 0.00000
97 7.7932 0.00000
98 7.9208 0.00000
99 8.0427 0.00000
100 8.2130 0.00000
101 8.4530 0.00000
102 8.6508 0.00000
k-point 18 : 0.0000 -0.2000 0.3333
band No. band energies occupation
1 -20.7588 2.00000
2 -20.6626 2.00000
3 -20.6245 2.00000
4 -20.5454 2.00000
5 -20.3869 2.00000
6 -20.2652 2.00000
7 -20.1912 2.00000
8 -20.1508 2.00000
9 -20.1296 2.00000
10 -20.1237 2.00000
11 -20.0060 2.00000
12 -20.0043 2.00000
13 -19.9889 2.00000
14 -19.9755 2.00000
15 -19.9309 2.00000
16 -19.9182 2.00000
17 -19.9023 2.00000
18 -19.8832 2.00000
19 -19.8378 2.00000
20 -19.7775 2.00000
21 -19.7702 2.00000
22 -19.7378 2.00000
23 -19.6567 2.00000
24 -19.5836 2.00000
25 -19.5668 2.00000
26 -19.5540 2.00000
27 -19.5458 2.00000
28 -19.4996 2.00000
29 -19.4816 2.00000
30 -19.4621 2.00000
31 -18.0943 2.00000
32 -17.7681 2.00000
33 -17.6384 2.00000
34 -16.8512 2.00000
35 -16.3407 2.00000
36 -16.2450 2.00000
37 -15.8384 2.00000
38 -15.8016 2.00000
39 -15.7275 2.00000
40 -15.6951 2.00000
41 -15.1407 2.00000
42 -15.1042 2.00000
43 -14.8298 2.00000
44 -14.7663 2.00000
45 -7.2662 2.00000
46 -7.1143 2.00000
47 -6.1148 2.00000
48 -5.7942 2.00000
49 -5.4532 2.00000
50 -4.5851 2.00000
51 -4.1928 2.00000
52 -4.0591 2.00000
53 -3.9397 2.00000
54 -3.5317 2.00000
55 -3.3603 2.00000
56 -3.1348 2.00000
57 -2.9417 2.00000
58 -2.7760 2.00000
59 -2.7206 2.00000
60 -2.4957 2.00000
61 -2.3275 2.00000
62 -2.1942 2.00000
63 -2.0196 2.00000
64 -1.8982 2.00000
65 -1.8089 2.00000
66 -1.7631 2.00000
67 -1.4471 2.00000
68 -1.4157 2.00000
69 -1.0774 2.00000
70 -1.0368 2.00000
71 -0.9824 2.00000
72 -0.6237 2.00000
73 -0.5548 2.00000
74 -0.5453 2.00000
75 -0.5048 2.00000
76 -0.4408 2.00001
77 -0.3190 2.00034
78 -0.2576 2.00159
79 -0.1731 2.00921
80 -0.1167 2.02320
81 -0.0308 2.05972
82 0.0029 2.07003
83 0.0448 2.06200
84 0.1074 1.95710
85 0.1963 1.50281
86 0.2711 0.89786
87 1.9106 -0.00000
88 2.0718 -0.00000
89 3.3211 -0.00000
90 4.3408 -0.00000
91 5.2983 -0.00000
92 5.6617 0.00000
93 5.8028 0.00000
94 6.2162 0.00000
95 6.6868 0.00000
96 7.0853 0.00000
97 7.7924 0.00000
98 7.9940 0.00000
99 8.0605 0.00000
100 8.2516 0.00000
101 8.5054 0.00000
102 8.6054 0.00000
k-point 19 : 0.4000 0.0000 0.3333
band No. band energies occupation
1 -20.7897 2.00000
2 -20.6816 2.00000
3 -20.6226 2.00000
4 -20.5653 2.00000
5 -20.4113 2.00000
6 -20.2604 2.00000
7 -20.1971 2.00000
8 -20.1530 2.00000
9 -20.1305 2.00000
10 -20.1211 2.00000
11 -20.0147 2.00000
12 -20.0038 2.00000
13 -19.9739 2.00000
14 -19.9666 2.00000
15 -19.9271 2.00000
16 -19.9148 2.00000
17 -19.9004 2.00000
18 -19.8925 2.00000
19 -19.7999 2.00000
20 -19.7582 2.00000
21 -19.7338 2.00000
22 -19.6923 2.00000
23 -19.6537 2.00000
24 -19.5826 2.00000
25 -19.5755 2.00000
26 -19.5545 2.00000
27 -19.5458 2.00000
28 -19.4987 2.00000
29 -19.4826 2.00000
30 -19.4621 2.00000
31 -17.7766 2.00000
32 -17.6794 2.00000
33 -17.5380 2.00000
34 -17.2293 2.00000
35 -16.5930 2.00000
36 -16.5132 2.00000
37 -15.9255 2.00000
38 -15.8989 2.00000
39 -15.4305 2.00000
40 -15.3969 2.00000
41 -15.0709 2.00000
42 -15.0532 2.00000
43 -14.9999 2.00000
44 -14.9041 2.00000
45 -6.5212 2.00000
46 -6.3947 2.00000
47 -6.0082 2.00000
48 -5.8687 2.00000
49 -5.3954 2.00000
50 -5.3084 2.00000
51 -4.9966 2.00000
52 -4.5060 2.00000
53 -4.0374 2.00000
54 -3.9238 2.00000
55 -3.7141 2.00000
56 -3.3827 2.00000
57 -2.9007 2.00000
58 -2.8624 2.00000
59 -2.8211 2.00000
60 -2.7014 2.00000
61 -2.3711 2.00000
62 -2.2401 2.00000
63 -2.0729 2.00000
64 -2.0177 2.00000
65 -1.4907 2.00000
66 -1.4377 2.00000
67 -1.2960 2.00000
68 -1.1299 2.00000
69 -1.0543 2.00000
70 -0.7475 2.00000
71 -0.7159 2.00000
72 -0.6888 2.00000
73 -0.6416 2.00000
74 -0.6065 2.00000
75 -0.5287 2.00000
76 -0.4328 2.00001
77 -0.3574 2.00012
78 -0.2415 2.00229
79 -0.1986 2.00567
80 -0.1419 2.01576
81 -0.1133 2.02437
82 -0.0512 2.05067
83 0.0968 1.98571
84 0.1482 1.79659
85 0.1792 1.61908
86 0.2171 1.34597
87 2.9311 -0.00000
88 2.9975 -0.00000
89 4.0506 -0.00000
90 4.8031 -0.00000
91 4.9206 -0.00000
92 5.3069 -0.00000
93 5.9318 0.00000
94 6.3018 0.00000
95 6.9373 0.00000
96 7.3023 0.00000
97 7.6828 0.00000
98 8.0579 0.00000
99 8.1246 0.00000
100 8.3205 0.00000
101 8.3894 0.00000
102 8.7923 0.00000
k-point 20 : 0.0000 0.4000 0.3333
band No. band energies occupation
1 -20.7862 2.00000
2 -20.6782 2.00000
3 -20.6221 2.00000
4 -20.5642 2.00000
5 -20.4087 2.00000
6 -20.2616 2.00000
7 -20.1971 2.00000
8 -20.1513 2.00000
9 -20.1284 2.00000
10 -20.1184 2.00000
11 -20.0135 2.00000
12 -20.0040 2.00000
13 -19.9749 2.00000
14 -19.9663 2.00000
15 -19.9276 2.00000
16 -19.9150 2.00000
17 -19.8996 2.00000
18 -19.8808 2.00000
19 -19.8014 2.00000
20 -19.7589 2.00000
21 -19.7350 2.00000
22 -19.7012 2.00000
23 -19.6491 2.00000
24 -19.5825 2.00000
25 -19.5801 2.00000
26 -19.5546 2.00000
27 -19.5456 2.00000
28 -19.4985 2.00000
29 -19.4822 2.00000
30 -19.4619 2.00000
31 -18.0398 2.00000
32 -17.6943 2.00000
33 -17.5545 2.00000
34 -16.8620 2.00000
35 -16.5790 2.00000
36 -16.5201 2.00000
37 -15.9524 2.00000
38 -15.9442 2.00000
39 -15.4630 2.00000
40 -15.4003 2.00000
41 -15.0485 2.00000
42 -15.0328 2.00000
43 -14.9925 2.00000
44 -14.8772 2.00000
45 -6.5447 2.00000
46 -6.3784 2.00000
47 -6.1025 2.00000
48 -5.7916 2.00000
49 -5.4414 2.00000
50 -5.3075 2.00000
51 -5.2457 2.00000
52 -4.5140 2.00000
53 -4.3354 2.00000
54 -3.8936 2.00000
55 -3.6725 2.00000
56 -3.3454 2.00000
57 -2.8755 2.00000
58 -2.8472 2.00000
59 -2.8034 2.00000
60 -2.7129 2.00000
61 -2.5538 2.00000
62 -2.1050 2.00000
63 -2.0333 2.00000
64 -1.9478 2.00000
65 -1.5272 2.00000
66 -1.4770 2.00000
67 -1.2693 2.00000
68 -1.0647 2.00000
69 -0.9341 2.00000
70 -0.7735 2.00000
71 -0.7173 2.00000
72 -0.6796 2.00000
73 -0.6257 2.00000
74 -0.5806 2.00000
75 -0.4319 2.00001
76 -0.3991 2.00003
77 -0.3432 2.00018
78 -0.2848 2.00082
79 -0.2585 2.00155
80 -0.1858 2.00726
81 -0.0618 2.04574
82 0.0396 2.06499
83 0.0821 2.01719
84 0.1136 1.93783
85 0.1861 1.57405
86 0.2782 0.83824
87 2.9666 -0.00000
88 3.0313 -0.00000
89 3.9350 -0.00000
90 4.7535 -0.00000
91 4.9645 -0.00000
92 5.4487 -0.00000
93 6.1702 0.00000
94 6.4474 0.00000
95 6.9732 0.00000
96 7.2850 0.00000
97 7.6832 0.00000
98 7.8868 0.00000
99 8.1721 0.00000
100 8.4885 0.00000
101 8.5921 0.00000
102 8.8461 0.00000
k-point 21 : -0.4000 0.0000 0.3333
band No. band energies occupation
1 -20.7897 2.00000
2 -20.6816 2.00000
3 -20.6226 2.00000
4 -20.5653 2.00000
5 -20.4112 2.00000
6 -20.2604 2.00000
7 -20.1971 2.00000
8 -20.1530 2.00000
9 -20.1305 2.00000
10 -20.1211 2.00000
11 -20.0147 2.00000
12 -20.0038 2.00000
13 -19.9739 2.00000
14 -19.9666 2.00000
15 -19.9271 2.00000
16 -19.9148 2.00000
17 -19.9004 2.00000
18 -19.8925 2.00000
19 -19.7999 2.00000
20 -19.7582 2.00000
21 -19.7338 2.00000
22 -19.6923 2.00000
23 -19.6537 2.00000
24 -19.5826 2.00000
25 -19.5755 2.00000
26 -19.5545 2.00000
27 -19.5458 2.00000
28 -19.4987 2.00000
29 -19.4826 2.00000
30 -19.4621 2.00000
31 -17.7767 2.00000
32 -17.6795 2.00000
33 -17.5379 2.00000
34 -17.2293 2.00000
35 -16.5930 2.00000
36 -16.5131 2.00000
37 -15.9255 2.00000
38 -15.8989 2.00000
39 -15.4305 2.00000
40 -15.3969 2.00000
41 -15.0709 2.00000
42 -15.0532 2.00000
43 -14.9999 2.00000
44 -14.9041 2.00000
45 -6.5213 2.00000
46 -6.3947 2.00000
47 -6.0082 2.00000
48 -5.8687 2.00000
49 -5.3953 2.00000
50 -5.3085 2.00000
51 -4.9966 2.00000
52 -4.5059 2.00000
53 -4.0374 2.00000
54 -3.9236 2.00000
55 -3.7142 2.00000
56 -3.3828 2.00000
57 -2.9008 2.00000
58 -2.8624 2.00000
59 -2.8210 2.00000
60 -2.7013 2.00000
61 -2.3711 2.00000
62 -2.2400 2.00000
63 -2.0728 2.00000
64 -2.0178 2.00000
65 -1.4905 2.00000
66 -1.4378 2.00000
67 -1.2962 2.00000
68 -1.1300 2.00000
69 -1.0543 2.00000
70 -0.7474 2.00000
71 -0.7159 2.00000
72 -0.6889 2.00000
73 -0.6417 2.00000
74 -0.6063 2.00000
75 -0.5286 2.00000
76 -0.4326 2.00001
77 -0.3572 2.00012
78 -0.2417 2.00228
79 -0.1986 2.00566
80 -0.1420 2.01574
81 -0.1133 2.02437
82 -0.0511 2.05069
83 0.0968 1.98556
84 0.1480 1.79748
85 0.1793 1.61875
86 0.2171 1.34640
87 2.9323 -0.00000
88 2.9962 -0.00000
89 4.0503 -0.00000
90 4.8053 -0.00000
91 4.9211 -0.00000
92 5.3035 -0.00000
93 5.9322 0.00000
94 6.2978 0.00000
95 6.9549 0.00000
96 7.3179 0.00000
97 7.6292 0.00000
98 8.0101 0.00000
99 8.1628 0.00000
100 8.2983 0.00000
101 8.5227 0.00000
102 8.7403 0.00000
k-point 22 : 0.0000 -0.4000 0.3333
band No. band energies occupation
1 -20.7862 2.00000
2 -20.6782 2.00000
3 -20.6221 2.00000
4 -20.5642 2.00000
5 -20.4087 2.00000
6 -20.2616 2.00000
7 -20.1971 2.00000
8 -20.1513 2.00000
9 -20.1284 2.00000
10 -20.1184 2.00000
11 -20.0135 2.00000
12 -20.0040 2.00000
13 -19.9749 2.00000
14 -19.9663 2.00000
15 -19.9276 2.00000
16 -19.9150 2.00000
17 -19.8996 2.00000
18 -19.8808 2.00000
19 -19.8014 2.00000
20 -19.7589 2.00000
21 -19.7350 2.00000
22 -19.7012 2.00000
23 -19.6491 2.00000
24 -19.5825 2.00000
25 -19.5801 2.00000
26 -19.5546 2.00000
27 -19.5456 2.00000
28 -19.4985 2.00000
29 -19.4822 2.00000
30 -19.4619 2.00000
31 -18.0398 2.00000
32 -17.6943 2.00000
33 -17.5546 2.00000
34 -16.8619 2.00000
35 -16.5790 2.00000
36 -16.5201 2.00000
37 -15.9524 2.00000
38 -15.9442 2.00000
39 -15.4630 2.00000
40 -15.4002 2.00000
41 -15.0486 2.00000
42 -15.0328 2.00000
43 -14.9925 2.00000
44 -14.8772 2.00000
45 -6.5447 2.00000
46 -6.3783 2.00000
47 -6.1025 2.00000
48 -5.7915 2.00000
49 -5.4414 2.00000
50 -5.3075 2.00000
51 -5.2457 2.00000
52 -4.5141 2.00000
53 -4.3352 2.00000
54 -3.8936 2.00000
55 -3.6725 2.00000
56 -3.3454 2.00000
57 -2.8756 2.00000
58 -2.8470 2.00000
59 -2.8035 2.00000
60 -2.7129 2.00000
61 -2.5538 2.00000
62 -2.1049 2.00000
63 -2.0331 2.00000
64 -1.9477 2.00000
65 -1.5274 2.00000
66 -1.4770 2.00000
67 -1.2694 2.00000
68 -1.0648 2.00000
69 -0.9340 2.00000
70 -0.7738 2.00000
71 -0.7172 2.00000
72 -0.6792 2.00000
73 -0.6257 2.00000
74 -0.5808 2.00000
75 -0.4319 2.00001
76 -0.3991 2.00003
77 -0.3431 2.00018
78 -0.2849 2.00082
79 -0.2585 2.00155
80 -0.1857 2.00727
81 -0.0617 2.04579
82 0.0395 2.06503
83 0.0821 2.01721
84 0.1140 1.93653
85 0.1860 1.57469
86 0.2781 0.83888
87 2.9659 -0.00000
88 3.0318 -0.00000
89 3.9349 -0.00000
90 4.7534 -0.00000
91 4.9654 -0.00000
92 5.4478 -0.00000
93 6.1617 0.00000
94 6.4539 0.00000
95 6.9900 0.00000
96 7.2851 0.00000
97 7.6504 0.00000
98 7.8579 0.00000
99 8.2586 0.00000
100 8.4621 0.00000
101 8.5779 0.00000
102 8.8938 0.00000
k-point 23 : 0.2000 0.2000 0.3333
band No. band energies occupation
1 -20.7125 2.00000
2 -20.6887 2.00000
3 -20.6295 2.00000
4 -20.5517 2.00000
5 -20.4236 2.00000
6 -20.2630 2.00000
7 -20.1706 2.00000
8 -20.1505 2.00000
9 -20.1279 2.00000
10 -20.1027 2.00000
11 -20.0929 2.00000
12 -20.0032 2.00000
13 -20.0024 2.00000
14 -19.9817 2.00000
15 -19.9287 2.00000
16 -19.9160 2.00000
17 -19.9005 2.00000
18 -19.8418 2.00000
19 -19.8262 2.00000
20 -19.8011 2.00000
21 -19.7575 2.00000
22 -19.7314 2.00000
23 -19.6557 2.00000
24 -19.5831 2.00000
25 -19.5621 2.00000
26 -19.5533 2.00000
27 -19.5450 2.00000
28 -19.4998 2.00000
29 -19.4836 2.00000
30 -19.4621 2.00000
31 -18.0005 2.00000
32 -17.6588 2.00000
33 -17.5663 2.00000
34 -16.9498 2.00000
35 -16.3447 2.00000
36 -16.1837 2.00000
37 -15.9475 2.00000
38 -15.8501 2.00000
39 -15.8051 2.00000
40 -15.5997 2.00000
41 -15.2531 2.00000
42 -15.0216 2.00000
43 -14.8882 2.00000
44 -14.8239 2.00000
45 -7.0676 2.00000
46 -6.8870 2.00000
47 -6.2273 2.00000
48 -5.8265 2.00000
49 -5.3994 2.00000
50 -4.8352 2.00000
51 -4.5403 2.00000
52 -4.2474 2.00000
53 -3.7156 2.00000
54 -3.4200 2.00000
55 -3.2876 2.00000
56 -3.2237 2.00000
57 -3.1684 2.00000
58 -2.8093 2.00000
59 -2.6708 2.00000
60 -2.5966 2.00000
61 -2.5005 2.00000
62 -2.4095 2.00000
63 -2.0715 2.00000
64 -1.9762 2.00000
65 -1.7298 2.00000
66 -1.5678 2.00000
67 -1.3466 2.00000
68 -1.1956 2.00000
69 -1.1125 2.00000
70 -0.9344 2.00000
71 -0.7511 2.00000
72 -0.6624 2.00000
73 -0.5881 2.00000
74 -0.5693 2.00000
75 -0.5355 2.00000
76 -0.4676 2.00000
77 -0.3788 2.00006
78 -0.3189 2.00034
79 -0.1768 2.00859
80 -0.0700 2.04201
81 -0.0551 2.04885
82 0.0176 2.07082
83 0.0477 2.06011
84 0.1230 1.90527
85 0.1448 1.81335
86 0.3880 0.12173
87 2.0226 -0.00000
88 2.6656 -0.00000
89 3.6316 -0.00000
90 4.3414 -0.00000
91 5.1689 -0.00000
92 5.6693 0.00000
93 5.7657 0.00000
94 6.3957 0.00000
95 6.8690 0.00000
96 7.1901 0.00000
97 7.6777 0.00000
98 7.9408 0.00000
99 8.0841 0.00000
100 8.2722 0.00000
101 8.3727 0.00000
102 8.6684 0.00000
k-point 24 : -0.2000 0.2000 0.3333
band No. band energies occupation
1 -20.7961 2.00000
2 -20.6330 2.00000
3 -20.6222 2.00000
4 -20.5387 2.00000
5 -20.3611 2.00000
6 -20.2665 2.00000
7 -20.2297 2.00000
8 -20.1519 2.00000
9 -20.1360 2.00000
10 -20.1268 2.00000
11 -20.0151 2.00000
12 -20.0098 2.00000
13 -19.9757 2.00000
14 -19.9670 2.00000
15 -19.9308 2.00000
16 -19.9219 2.00000
17 -19.9186 2.00000
18 -19.9000 2.00000
19 -19.8700 2.00000
20 -19.7765 2.00000
21 -19.7377 2.00000
22 -19.6972 2.00000
23 -19.6522 2.00000
24 -19.5839 2.00000
25 -19.5800 2.00000
26 -19.5552 2.00000
27 -19.5458 2.00000
28 -19.4992 2.00000
29 -19.4802 2.00000
30 -19.4615 2.00000
31 -17.9895 2.00000
32 -17.7958 2.00000
33 -17.4702 2.00000
34 -16.9668 2.00000
35 -16.2568 2.00000
36 -16.2143 2.00000
37 -15.9445 2.00000
38 -15.8238 2.00000
39 -15.7981 2.00000
40 -15.5986 2.00000
41 -15.2921 2.00000
42 -15.0063 2.00000
43 -14.9071 2.00000
44 -14.8395 2.00000
45 -7.0176 2.00000
46 -6.8587 2.00000
47 -6.2116 2.00000
48 -5.9582 2.00000
49 -5.3316 2.00000
50 -5.0355 2.00000
51 -4.6805 2.00000
52 -4.1019 2.00000
53 -3.5911 2.00000
54 -3.4646 2.00000
55 -3.3599 2.00000
56 -3.0850 2.00000
57 -3.0196 2.00000
58 -2.8238 2.00000
59 -2.6521 2.00000
60 -2.5849 2.00000
61 -2.4920 2.00000
62 -2.4392 2.00000
63 -2.1131 2.00000
64 -1.9716 2.00000
65 -1.8096 2.00000
66 -1.5032 2.00000
67 -1.3694 2.00000
68 -1.2472 2.00000
69 -1.1205 2.00000
70 -1.0289 2.00000
71 -0.7129 2.00000
72 -0.6534 2.00000
73 -0.6090 2.00000
74 -0.5240 2.00000
75 -0.4623 2.00000
76 -0.4250 2.00001
77 -0.3728 2.00007
78 -0.2703 2.00117
79 -0.1817 2.00784
80 -0.1079 2.02627
81 -0.0495 2.05145
82 0.0244 2.07003
83 0.0749 2.02959
84 0.1010 1.97479
85 0.2151 1.36168
86 0.2975 0.68063
87 1.9775 -0.00000
88 2.7080 -0.00000
89 3.3830 -0.00000
90 4.4030 -0.00000
91 5.2825 -0.00000
92 5.6016 0.00000
93 6.1114 0.00000
94 6.1736 0.00000
95 6.8023 0.00000
96 7.0897 0.00000
97 7.6310 0.00000
98 7.9810 0.00000
99 8.0978 0.00000
100 8.3015 0.00000
101 8.5435 0.00000
102 8.6811 0.00000
k-point 25 : -0.2000 -0.2000 0.3333
band No. band energies occupation
1 -20.7125 2.00000
2 -20.6887 2.00000
3 -20.6295 2.00000
4 -20.5517 2.00000
5 -20.4236 2.00000
6 -20.2630 2.00000
7 -20.1706 2.00000
8 -20.1505 2.00000
9 -20.1279 2.00000
10 -20.1027 2.00000
11 -20.0929 2.00000
12 -20.0032 2.00000
13 -20.0024 2.00000
14 -19.9817 2.00000
15 -19.9287 2.00000
16 -19.9160 2.00000
17 -19.9005 2.00000
18 -19.8418 2.00000
19 -19.8262 2.00000
20 -19.8011 2.00000
21 -19.7575 2.00000
22 -19.7314 2.00000
23 -19.6557 2.00000
24 -19.5831 2.00000
25 -19.5622 2.00000
26 -19.5533 2.00000
27 -19.5450 2.00000
28 -19.4998 2.00000
29 -19.4836 2.00000
30 -19.4621 2.00000
31 -18.0004 2.00000
32 -17.6587 2.00000
33 -17.5663 2.00000
34 -16.9498 2.00000
35 -16.3447 2.00000
36 -16.1838 2.00000
37 -15.9476 2.00000
38 -15.8501 2.00000
39 -15.8051 2.00000
40 -15.5997 2.00000
41 -15.2531 2.00000
42 -15.0216 2.00000
43 -14.8883 2.00000
44 -14.8238 2.00000
45 -7.0676 2.00000
46 -6.8871 2.00000
47 -6.2272 2.00000
48 -5.8266 2.00000
49 -5.3993 2.00000
50 -4.8352 2.00000
51 -4.5403 2.00000
52 -4.2475 2.00000
53 -3.7155 2.00000
54 -3.4198 2.00000
55 -3.2876 2.00000
56 -3.2237 2.00000
57 -3.1683 2.00000
58 -2.8094 2.00000
59 -2.6707 2.00000
60 -2.5965 2.00000
61 -2.5006 2.00000
62 -2.4095 2.00000
63 -2.0717 2.00000
64 -1.9762 2.00000
65 -1.7298 2.00000
66 -1.5680 2.00000
67 -1.3466 2.00000
68 -1.1954 2.00000
69 -1.1127 2.00000
70 -0.9345 2.00000
71 -0.7515 2.00000
72 -0.6619 2.00000
73 -0.5882 2.00000
74 -0.5694 2.00000
75 -0.5354 2.00000
76 -0.4677 2.00000
77 -0.3788 2.00006
78 -0.3188 2.00034
79 -0.1769 2.00857
80 -0.0700 2.04201
81 -0.0549 2.04897
82 0.0174 2.07083
83 0.0477 2.06007
84 0.1229 1.90586
85 0.1448 1.81300
86 0.3880 0.12150
87 2.0228 -0.00000
88 2.6655 -0.00000
89 3.6318 -0.00000
90 4.3417 -0.00000
91 5.1691 -0.00000
92 5.6685 0.00000
93 5.7648 0.00000
94 6.3919 0.00000
95 6.8808 0.00000
96 7.1899 0.00000
97 7.7140 0.00000
98 7.8241 0.00000
99 8.1525 0.00000
100 8.2716 0.00000
101 8.4257 0.00000
102 8.6067 0.00000
k-point 26 : 0.2000 -0.2000 0.3333
band No. band energies occupation
1 -20.7961 2.00000
2 -20.6330 2.00000
3 -20.6222 2.00000
4 -20.5387 2.00000
5 -20.3611 2.00000
6 -20.2665 2.00000
7 -20.2297 2.00000
8 -20.1519 2.00000
9 -20.1360 2.00000
10 -20.1268 2.00000
11 -20.0151 2.00000
12 -20.0098 2.00000
13 -19.9757 2.00000
14 -19.9670 2.00000
15 -19.9308 2.00000
16 -19.9219 2.00000
17 -19.9186 2.00000
18 -19.9000 2.00000
19 -19.8700 2.00000
20 -19.7765 2.00000
21 -19.7377 2.00000
22 -19.6972 2.00000
23 -19.6522 2.00000
24 -19.5839 2.00000
25 -19.5800 2.00000
26 -19.5552 2.00000
27 -19.5458 2.00000
28 -19.4992 2.00000
29 -19.4803 2.00000
30 -19.4615 2.00000
31 -17.9894 2.00000
32 -17.7958 2.00000
33 -17.4701 2.00000
34 -16.9668 2.00000
35 -16.2568 2.00000
36 -16.2143 2.00000
37 -15.9445 2.00000
38 -15.8238 2.00000
39 -15.7981 2.00000
40 -15.5986 2.00000
41 -15.2921 2.00000
42 -15.0062 2.00000
43 -14.9071 2.00000
44 -14.8395 2.00000
45 -7.0176 2.00000
46 -6.8587 2.00000
47 -6.2116 2.00000
48 -5.9581 2.00000
49 -5.3316 2.00000
50 -5.0355 2.00000
51 -4.6805 2.00000
52 -4.1018 2.00000
53 -3.5911 2.00000
54 -3.4645 2.00000
55 -3.3598 2.00000
56 -3.0850 2.00000
57 -3.0196 2.00000
58 -2.8237 2.00000
59 -2.6522 2.00000
60 -2.5850 2.00000
61 -2.4922 2.00000
62 -2.4391 2.00000
63 -2.1131 2.00000
64 -1.9716 2.00000
65 -1.8097 2.00000
66 -1.5032 2.00000
67 -1.3694 2.00000
68 -1.2471 2.00000
69 -1.1205 2.00000
70 -1.0291 2.00000
71 -0.7129 2.00000
72 -0.6534 2.00000
73 -0.6091 2.00000
74 -0.5241 2.00000
75 -0.4624 2.00000
76 -0.4251 2.00001
77 -0.3727 2.00007
78 -0.2701 2.00118
79 -0.1818 2.00783
80 -0.1078 2.02632
81 -0.0496 2.05139
82 0.0242 2.07006
83 0.0752 2.02911
84 0.1010 1.97492
85 0.2153 1.36049
86 0.2976 0.68008
87 1.9775 -0.00000
88 2.7083 -0.00000
89 3.3828 -0.00000
90 4.4028 -0.00000
91 5.2833 -0.00000
92 5.6006 0.00000
93 6.1141 0.00000
94 6.1686 0.00000
95 6.8180 0.00000
96 7.0685 0.00000
97 7.6460 0.00000
98 7.9852 0.00000
99 8.1569 0.00000
100 8.2169 0.00000
101 8.4953 0.00000
102 8.7189 0.00000
k-point 27 : 0.4000 0.2000 0.3333
band No. band energies occupation
1 -20.7351 2.00000
2 -20.6755 2.00000
3 -20.6247 2.00000
4 -20.5593 2.00000
5 -20.4151 2.00000
6 -20.2607 2.00000
7 -20.1796 2.00000
8 -20.1535 2.00000
9 -20.1389 2.00000
10 -20.1105 2.00000
11 -20.0866 2.00000
12 -20.0158 2.00000
13 -20.0032 2.00000
14 -19.9767 2.00000
15 -19.9258 2.00000
16 -19.9155 2.00000
17 -19.9133 2.00000
18 -19.8973 2.00000
19 -19.8028 2.00000
20 -19.7745 2.00000
21 -19.7583 2.00000
22 -19.7299 2.00000
23 -19.6530 2.00000
24 -19.5829 2.00000
25 -19.5652 2.00000
26 -19.5535 2.00000
27 -19.5445 2.00000
28 -19.4991 2.00000
29 -19.4829 2.00000
30 -19.4614 2.00000
31 -17.7559 2.00000
32 -17.4436 2.00000
33 -17.4157 2.00000
34 -17.2082 2.00000
35 -16.5288 2.00000
36 -16.3764 2.00000
37 -15.9149 2.00000
38 -15.7614 2.00000
39 -15.6475 2.00000
40 -15.5397 2.00000
41 -15.1881 2.00000
42 -15.1358 2.00000
43 -15.0871 2.00000
44 -14.9752 2.00000
45 -6.5632 2.00000
46 -6.4894 2.00000
47 -6.0913 2.00000
48 -5.9580 2.00000
49 -5.6865 2.00000
50 -5.2906 2.00000
51 -5.0168 2.00000
52 -4.3549 2.00000
53 -3.8896 2.00000
54 -3.5871 2.00000
55 -3.3715 2.00000
56 -3.1887 2.00000
57 -3.0458 2.00000
58 -2.9466 2.00000
59 -2.7526 2.00000
60 -2.5591 2.00000
61 -2.4369 2.00000
62 -2.4124 2.00000
63 -2.1962 2.00000
64 -2.1037 2.00000
65 -1.6543 2.00000
66 -1.4248 2.00000
67 -1.2841 2.00000
68 -1.0804 2.00000
69 -1.0129 2.00000
70 -0.7672 2.00000
71 -0.7502 2.00000
72 -0.6936 2.00000
73 -0.5911 2.00000
74 -0.5443 2.00000
75 -0.4662 2.00000
76 -0.4210 2.00002
77 -0.3972 2.00004
78 -0.2805 2.00092
79 -0.1943 2.00616
80 -0.1180 2.02277
81 -0.0346 2.05812
82 0.0639 2.04481
83 0.0855 2.01065
84 0.1387 1.84133
85 0.1843 1.58607
86 0.3482 0.32215
87 2.6126 -0.00000
88 3.1467 -0.00000
89 4.0700 -0.00000
90 4.5463 -0.00000
91 4.8624 -0.00000
92 5.3678 -0.00000
93 5.9969 0.00000
94 6.4269 0.00000
95 7.0898 0.00000
96 7.4420 0.00000
97 7.7230 0.00000
98 7.9163 0.00000
99 8.2408 0.00000
100 8.3523 0.00000
101 8.5239 0.00000
102 8.6702 0.00000
k-point 28 : -0.2000 0.4000 0.3333
band No. band energies occupation
1 -20.7825 2.00000
2 -20.6355 2.00000
3 -20.6201 2.00000
4 -20.5569 2.00000
5 -20.3809 2.00000
6 -20.2656 2.00000
7 -20.2071 2.00000
8 -20.1521 2.00000
9 -20.1304 2.00000
10 -20.1201 2.00000
11 -20.0462 2.00000
12 -20.0067 2.00000
13 -19.9870 2.00000
14 -19.9789 2.00000
15 -19.9647 2.00000
16 -19.9264 2.00000
17 -19.9155 2.00000
18 -19.8976 2.00000
19 -19.8408 2.00000
20 -19.7735 2.00000
21 -19.7354 2.00000
22 -19.7011 2.00000
23 -19.6508 2.00000
24 -19.5833 2.00000
25 -19.5803 2.00000
26 -19.5548 2.00000
27 -19.5448 2.00000
28 -19.4987 2.00000
29 -19.4806 2.00000
30 -19.4608 2.00000
31 -17.9450 2.00000
32 -17.5917 2.00000
33 -17.3060 2.00000
34 -16.9584 2.00000
35 -16.4607 2.00000
36 -16.4139 2.00000
37 -15.9344 2.00000
38 -15.7918 2.00000
39 -15.6015 2.00000
40 -15.5798 2.00000
41 -15.1743 2.00000
42 -15.1460 2.00000
43 -15.1001 2.00000
44 -14.9501 2.00000
45 -6.5349 2.00000
46 -6.3988 2.00000
47 -6.1445 2.00000
48 -6.0134 2.00000
49 -5.7868 2.00000
50 -5.4032 2.00000
51 -5.1389 2.00000
52 -4.2366 2.00000
53 -3.9696 2.00000
54 -3.6118 2.00000
55 -3.3972 2.00000
56 -3.3217 2.00000
57 -3.0020 2.00000
58 -2.9031 2.00000
59 -2.7388 2.00000
60 -2.5693 2.00000
61 -2.4155 2.00000
62 -2.3234 2.00000
63 -2.2725 2.00000
64 -1.9890 2.00000
65 -1.6969 2.00000
66 -1.4214 2.00000
67 -1.2055 2.00000
68 -1.0957 2.00000
69 -1.0526 2.00000
70 -0.8474 2.00000
71 -0.7020 2.00000
72 -0.6818 2.00000
73 -0.5600 2.00000
74 -0.5233 2.00000
75 -0.4560 2.00001
76 -0.3975 2.00004
77 -0.3546 2.00013
78 -0.1938 2.00622
79 -0.1585 2.01193
80 -0.0344 2.05820
81 -0.0136 2.06606
82 0.0369 2.06623
83 0.1034 1.96830
84 0.1298 1.87903
85 0.2353 1.19909
86 0.2438 1.12807
87 2.6060 -0.00000
88 3.1873 -0.00000
89 3.7387 -0.00000
90 4.5994 -0.00000
91 5.1148 -0.00000
92 5.3435 -0.00000
93 6.2237 0.00000
94 6.4728 0.00000
95 7.0572 0.00000
96 7.3309 0.00000
97 7.6471 0.00000
98 8.0277 0.00000
99 8.2939 0.00000
100 8.3899 0.00000
101 8.6861 0.00000
102 8.8256 0.00000
k-point 29 : -0.4000 -0.2000 0.3333
band No. band energies occupation
1 -20.7351 2.00000
2 -20.6755 2.00000
3 -20.6247 2.00000
4 -20.5593 2.00000
5 -20.4151 2.00000
6 -20.2607 2.00000
7 -20.1796 2.00000
8 -20.1535 2.00000
9 -20.1389 2.00000
10 -20.1105 2.00000
11 -20.0866 2.00000
12 -20.0158 2.00000
13 -20.0032 2.00000
14 -19.9767 2.00000
15 -19.9258 2.00000
16 -19.9155 2.00000
17 -19.9133 2.00000
18 -19.8973 2.00000
19 -19.8028 2.00000
20 -19.7745 2.00000
21 -19.7583 2.00000
22 -19.7299 2.00000
23 -19.6530 2.00000
24 -19.5829 2.00000
25 -19.5652 2.00000
26 -19.5535 2.00000
27 -19.5445 2.00000
28 -19.4991 2.00000
29 -19.4828 2.00000
30 -19.4614 2.00000
31 -17.7558 2.00000
32 -17.4435 2.00000
33 -17.4158 2.00000
34 -17.2081 2.00000
35 -16.5288 2.00000
36 -16.3764 2.00000
37 -15.9149 2.00000
38 -15.7614 2.00000
39 -15.6474 2.00000
40 -15.5397 2.00000
41 -15.1881 2.00000
42 -15.1358 2.00000
43 -15.0871 2.00000
44 -14.9753 2.00000
45 -6.5632 2.00000
46 -6.4895 2.00000
47 -6.0913 2.00000
48 -5.9580 2.00000
49 -5.6865 2.00000
50 -5.2906 2.00000
51 -5.0169 2.00000
52 -4.3549 2.00000
53 -3.8897 2.00000
54 -3.5871 2.00000
55 -3.3716 2.00000
56 -3.1885 2.00000
57 -3.0458 2.00000
58 -2.9467 2.00000
59 -2.7525 2.00000
60 -2.5591 2.00000
61 -2.4369 2.00000
62 -2.4122 2.00000
63 -2.1962 2.00000
64 -2.1037 2.00000
65 -1.6544 2.00000
66 -1.4248 2.00000
67 -1.2838 2.00000
68 -1.0802 2.00000
69 -1.0132 2.00000
70 -0.7671 2.00000
71 -0.7500 2.00000
72 -0.6938 2.00000
73 -0.5914 2.00000
74 -0.5442 2.00000
75 -0.4663 2.00000
76 -0.4209 2.00002
77 -0.3970 2.00004
78 -0.2804 2.00092
79 -0.1945 2.00614
80 -0.1180 2.02276
81 -0.0344 2.05821
82 0.0640 2.04468
83 0.0854 2.01084
84 0.1386 1.84193
85 0.1843 1.58619
86 0.3482 0.32202
87 2.6126 -0.00000
88 3.1466 -0.00000
89 4.0695 -0.00000
90 4.5476 -0.00000
91 4.8620 -0.00000
92 5.3672 -0.00000
93 5.9972 0.00000
94 6.4237 0.00000
95 7.1035 0.00000
96 7.4380 0.00000
97 7.7263 0.00000
98 7.8754 0.00000
99 8.2691 0.00000
100 8.3706 0.00000
101 8.5109 0.00000
102 8.7266 0.00000
k-point 30 : 0.2000 -0.4000 0.3333
band No. band energies occupation
1 -20.7825 2.00000
2 -20.6355 2.00000
3 -20.6201 2.00000
4 -20.5569 2.00000
5 -20.3809 2.00000
6 -20.2656 2.00000
7 -20.2071 2.00000
8 -20.1521 2.00000
9 -20.1304 2.00000
10 -20.1201 2.00000
11 -20.0462 2.00000
12 -20.0067 2.00000
13 -19.9870 2.00000
14 -19.9789 2.00000
15 -19.9647 2.00000
16 -19.9264 2.00000
17 -19.9155 2.00000
18 -19.8976 2.00000
19 -19.8408 2.00000
20 -19.7735 2.00000
21 -19.7354 2.00000
22 -19.7011 2.00000
23 -19.6508 2.00000
24 -19.5833 2.00000
25 -19.5803 2.00000
26 -19.5547 2.00000
27 -19.5448 2.00000
28 -19.4987 2.00000
29 -19.4806 2.00000
30 -19.4608 2.00000
31 -17.9450 2.00000
32 -17.5917 2.00000
33 -17.3060 2.00000
34 -16.9584 2.00000
35 -16.4608 2.00000
36 -16.4139 2.00000
37 -15.9344 2.00000
38 -15.7918 2.00000
39 -15.6014 2.00000
40 -15.5798 2.00000
41 -15.1743 2.00000
42 -15.1460 2.00000
43 -15.1001 2.00000
44 -14.9502 2.00000
45 -6.5348 2.00000
46 -6.3988 2.00000
47 -6.1445 2.00000
48 -6.0134 2.00000
49 -5.7867 2.00000
50 -5.4032 2.00000
51 -5.1389 2.00000
52 -4.2367 2.00000
53 -3.9697 2.00000
54 -3.6117 2.00000
55 -3.3972 2.00000
56 -3.3216 2.00000
57 -3.0020 2.00000
58 -2.9030 2.00000
59 -2.7388 2.00000
60 -2.5693 2.00000
61 -2.4154 2.00000
62 -2.3234 2.00000
63 -2.2725 2.00000
64 -1.9890 2.00000
65 -1.6970 2.00000
66 -1.4215 2.00000
67 -1.2057 2.00000
68 -1.0956 2.00000
69 -1.0526 2.00000
70 -0.8473 2.00000
71 -0.7016 2.00000
72 -0.6822 2.00000
73 -0.5599 2.00000
74 -0.5234 2.00000
75 -0.4562 2.00001
76 -0.3974 2.00004
77 -0.3547 2.00013
78 -0.1939 2.00621
79 -0.1584 2.01194
80 -0.0345 2.05815
81 -0.0137 2.06604
82 0.0368 2.06628
83 0.1036 1.96791
84 0.1297 1.87941
85 0.2355 1.19712
86 0.2438 1.12784
87 2.6059 -0.00000
88 3.1875 -0.00000
89 3.7385 -0.00000
90 4.5992 -0.00000
91 5.1156 -0.00000
92 5.3432 -0.00000
93 6.2233 0.00000
94 6.4679 0.00000
95 7.0777 0.00000
96 7.3295 0.00000
97 7.6135 0.00000
98 8.0868 0.00000
99 8.2456 0.00000
100 8.3755 0.00000
101 8.7072 0.00000
102 8.8144 0.00000
k-point 31 : -0.4000 0.2000 -0.3333
band No. band energies occupation
1 -20.7847 2.00000
2 -20.6368 2.00000
3 -20.6207 2.00000
4 -20.5584 2.00000
5 -20.3828 2.00000
6 -20.2649 2.00000
7 -20.2066 2.00000
8 -20.1533 2.00000
9 -20.1320 2.00000
10 -20.1217 2.00000
11 -20.0439 2.00000
12 -20.0066 2.00000
13 -19.9871 2.00000
14 -19.9805 2.00000
15 -19.9715 2.00000
16 -19.9262 2.00000
17 -19.9152 2.00000
18 -19.8974 2.00000
19 -19.8414 2.00000
20 -19.7728 2.00000
21 -19.7334 2.00000
22 -19.6972 2.00000
23 -19.6528 2.00000
24 -19.5834 2.00000
25 -19.5781 2.00000
26 -19.5548 2.00000
27 -19.5449 2.00000
28 -19.4989 2.00000
29 -19.4807 2.00000
30 -19.4611 2.00000
31 -17.7429 2.00000
32 -17.5843 2.00000
33 -17.3131 2.00000
34 -17.2162 2.00000
35 -16.4432 2.00000
36 -16.4263 2.00000
37 -15.9041 2.00000
38 -15.7625 2.00000
39 -15.6044 2.00000
40 -15.5580 2.00000
41 -15.2031 2.00000
42 -15.1474 2.00000
43 -15.1109 2.00000
44 -14.9678 2.00000
45 -6.4826 2.00000
46 -6.3696 2.00000
47 -6.2012 2.00000
48 -6.0137 2.00000
49 -5.7964 2.00000
50 -5.3837 2.00000
51 -4.9994 2.00000
52 -4.1123 2.00000
53 -3.8903 2.00000
54 -3.5991 2.00000
55 -3.5395 2.00000
56 -3.2081 2.00000
57 -2.9962 2.00000
58 -2.8235 2.00000
59 -2.7344 2.00000
60 -2.6477 2.00000
61 -2.4020 2.00000
62 -2.3343 2.00000
63 -2.2640 2.00000
64 -2.1598 2.00000
65 -1.6363 2.00000
66 -1.4129 2.00000
67 -1.2973 2.00000
68 -1.1400 2.00000
69 -1.0101 2.00000
70 -0.7696 2.00000
71 -0.7141 2.00000
72 -0.6636 2.00000
73 -0.5664 2.00000
74 -0.5185 2.00000
75 -0.4516 2.00001
76 -0.4329 2.00001
77 -0.3869 2.00005
78 -0.2562 2.00164
79 -0.1859 2.00725
80 -0.1061 2.02694
81 -0.0721 2.04107
82 0.0420 2.06368
83 0.1122 1.94230
84 0.1477 1.79930
85 0.2070 1.42395
86 0.2938 0.71037
87 2.5801 -0.00000
88 3.1752 -0.00000
89 3.8149 -0.00000
90 4.6196 -0.00000
91 5.1017 -0.00000
92 5.2599 -0.00000
93 6.0829 0.00000
94 6.3843 0.00000
95 7.0290 0.00000
96 7.3423 0.00000
97 7.7105 0.00000
98 8.0553 0.00000
99 8.2020 0.00000
100 8.3658 0.00000
101 8.5341 0.00000
102 8.6899 0.00000
k-point 32 : 0.2000 0.4000 -0.3333
band No. band energies occupation
1 -20.7319 2.00000
2 -20.6735 2.00000
3 -20.6248 2.00000
4 -20.5588 2.00000
5 -20.4139 2.00000
6 -20.2613 2.00000
7 -20.1799 2.00000
8 -20.1531 2.00000
9 -20.1372 2.00000
10 -20.1081 2.00000
11 -20.0849 2.00000
12 -20.0187 2.00000
13 -20.0035 2.00000
14 -19.9767 2.00000
15 -19.9259 2.00000
16 -19.9144 2.00000
17 -19.9053 2.00000
18 -19.8966 2.00000
19 -19.8035 2.00000
20 -19.7803 2.00000
21 -19.7574 2.00000
22 -19.7301 2.00000
23 -19.6532 2.00000
24 -19.5828 2.00000
25 -19.5679 2.00000
26 -19.5536 2.00000
27 -19.5444 2.00000
28 -19.4991 2.00000
29 -19.4824 2.00000
30 -19.4612 2.00000
31 -17.9502 2.00000
32 -17.4510 2.00000
33 -17.4230 2.00000
34 -16.9480 2.00000
35 -16.5046 2.00000
36 -16.3997 2.00000
37 -15.9384 2.00000
38 -15.7905 2.00000
39 -15.6738 2.00000
40 -15.5430 2.00000
41 -15.1494 2.00000
42 -15.1333 2.00000
43 -15.0919 2.00000
44 -14.9509 2.00000
45 -6.5850 2.00000
46 -6.5145 2.00000
47 -6.0933 2.00000
48 -5.9573 2.00000
49 -5.6756 2.00000
50 -5.3898 2.00000
51 -5.0054 2.00000
52 -4.3912 2.00000
53 -4.0227 2.00000
54 -3.6144 2.00000
55 -3.4289 2.00000
56 -3.3217 2.00000
57 -2.9879 2.00000
58 -2.9392 2.00000
59 -2.7030 2.00000
60 -2.5717 2.00000
61 -2.4079 2.00000
62 -2.3806 2.00000
63 -2.1752 2.00000
64 -2.0021 2.00000
65 -1.7215 2.00000
66 -1.4275 2.00000
67 -1.2442 2.00000
68 -1.0692 2.00000
69 -0.9546 2.00000
70 -0.7955 2.00000
71 -0.7504 2.00000
72 -0.6560 2.00000
73 -0.6251 2.00000
74 -0.5545 2.00000
75 -0.4927 2.00000
76 -0.4128 2.00002
77 -0.3855 2.00005
78 -0.1845 2.00744
79 -0.1264 2.02011
80 -0.0547 2.04903
81 0.0057 2.07041
82 0.0251 2.06991
83 0.0585 2.05078
84 0.1383 1.84306
85 0.1740 1.65204
86 0.3535 0.29072
87 2.6274 -0.00000
88 3.1718 -0.00000
89 3.9346 -0.00000
90 4.4604 -0.00000
91 5.0847 -0.00000
92 5.3558 -0.00000
93 6.1387 0.00000
94 6.5111 0.00000
95 7.0696 0.00000
96 7.3969 0.00000
97 7.7939 0.00000
98 7.9232 0.00000
99 8.3525 0.00000
100 8.4069 0.00000
101 8.5406 0.00000
102 8.7281 0.00000
k-point 33 : 0.4000 -0.2000 -0.3333
band No. band energies occupation
1 -20.7847 2.00000
2 -20.6368 2.00000
3 -20.6207 2.00000
4 -20.5584 2.00000
5 -20.3828 2.00000
6 -20.2649 2.00000
7 -20.2066 2.00000
8 -20.1533 2.00000
9 -20.1320 2.00000
10 -20.1217 2.00000
11 -20.0439 2.00000
12 -20.0066 2.00000
13 -19.9871 2.00000
14 -19.9805 2.00000
15 -19.9715 2.00000
16 -19.9262 2.00000
17 -19.9152 2.00000
18 -19.8974 2.00000
19 -19.8414 2.00000
20 -19.7728 2.00000
21 -19.7334 2.00000
22 -19.6972 2.00000
23 -19.6528 2.00000
24 -19.5834 2.00000
25 -19.5781 2.00000
26 -19.5548 2.00000
27 -19.5449 2.00000
28 -19.4989 2.00000
29 -19.4807 2.00000
30 -19.4611 2.00000
31 -17.7429 2.00000
32 -17.5844 2.00000
33 -17.3130 2.00000
34 -17.2162 2.00000
35 -16.4432 2.00000
36 -16.4263 2.00000
37 -15.9041 2.00000
38 -15.7625 2.00000
39 -15.6044 2.00000
40 -15.5580 2.00000
41 -15.2031 2.00000
42 -15.1473 2.00000
43 -15.1109 2.00000
44 -14.9678 2.00000
45 -6.4826 2.00000
46 -6.3696 2.00000
47 -6.2012 2.00000
48 -6.0137 2.00000
49 -5.7964 2.00000
50 -5.3837 2.00000
51 -4.9994 2.00000
52 -4.1122 2.00000
53 -3.8903 2.00000
54 -3.5991 2.00000
55 -3.5396 2.00000
56 -3.2081 2.00000
57 -2.9961 2.00000
58 -2.8236 2.00000
59 -2.7342 2.00000
60 -2.6478 2.00000
61 -2.4019 2.00000
62 -2.3345 2.00000
63 -2.2639 2.00000
64 -2.1597 2.00000
65 -1.6363 2.00000
66 -1.4130 2.00000
67 -1.2974 2.00000
68 -1.1400 2.00000
69 -1.0103 2.00000
70 -0.7697 2.00000
71 -0.7139 2.00000
72 -0.6635 2.00000
73 -0.5665 2.00000
74 -0.5187 2.00000
75 -0.4516 2.00001
76 -0.4328 2.00001
77 -0.3869 2.00005
78 -0.2561 2.00164
79 -0.1859 2.00725
80 -0.1062 2.02692
81 -0.0721 2.04105
82 0.0419 2.06376
83 0.1124 1.94170
84 0.1476 1.79955
85 0.2071 1.42307
86 0.2939 0.70974
87 2.5801 -0.00000
88 3.1751 -0.00000
89 3.8150 -0.00000
90 4.6199 -0.00000
91 5.1018 -0.00000
92 5.2591 -0.00000
93 6.0842 0.00000
94 6.3794 0.00000
95 7.0385 0.00000
96 7.3675 0.00000
97 7.6426 0.00000
98 8.0891 0.00000
99 8.1716 0.00000
100 8.4081 0.00000
101 8.5776 0.00000
102 8.7112 0.00000
k-point 34 : -0.2000 -0.4000 -0.3333
band No. band energies occupation
1 -20.7319 2.00000
2 -20.6735 2.00000
3 -20.6249 2.00000
4 -20.5588 2.00000
5 -20.4138 2.00000
6 -20.2613 2.00000
7 -20.1799 2.00000
8 -20.1531 2.00000
9 -20.1372 2.00000
10 -20.1081 2.00000
11 -20.0849 2.00000
12 -20.0187 2.00000
13 -20.0035 2.00000
14 -19.9767 2.00000
15 -19.9259 2.00000
16 -19.9144 2.00000
17 -19.9053 2.00000
18 -19.8966 2.00000
19 -19.8035 2.00000
20 -19.7803 2.00000
21 -19.7574 2.00000
22 -19.7301 2.00000
23 -19.6532 2.00000
24 -19.5828 2.00000
25 -19.5679 2.00000
26 -19.5536 2.00000
27 -19.5444 2.00000
28 -19.4991 2.00000
29 -19.4824 2.00000
30 -19.4612 2.00000
31 -17.9502 2.00000
32 -17.4510 2.00000
33 -17.4230 2.00000
34 -16.9480 2.00000
35 -16.5046 2.00000
36 -16.3998 2.00000
37 -15.9383 2.00000
38 -15.7905 2.00000
39 -15.6739 2.00000
40 -15.5430 2.00000
41 -15.1494 2.00000
42 -15.1333 2.00000
43 -15.0919 2.00000
44 -14.9509 2.00000
45 -6.5850 2.00000
46 -6.5145 2.00000
47 -6.0932 2.00000
48 -5.9572 2.00000
49 -5.6757 2.00000
50 -5.3899 2.00000
51 -5.0054 2.00000
52 -4.3912 2.00000
53 -4.0229 2.00000
54 -3.6144 2.00000
55 -3.4288 2.00000
56 -3.3216 2.00000
57 -2.9878 2.00000
58 -2.9393 2.00000
59 -2.7030 2.00000
60 -2.5718 2.00000
61 -2.4078 2.00000
62 -2.3808 2.00000
63 -2.1753 2.00000
64 -2.0020 2.00000
65 -1.7216 2.00000
66 -1.4273 2.00000
67 -1.2443 2.00000
68 -1.0689 2.00000
69 -0.9545 2.00000
70 -0.7958 2.00000
71 -0.7503 2.00000
72 -0.6563 2.00000
73 -0.6251 2.00000
74 -0.5545 2.00000
75 -0.4927 2.00000
76 -0.4128 2.00002
77 -0.3856 2.00005
78 -0.1845 2.00745
79 -0.1260 2.02022
80 -0.0548 2.04900
81 0.0055 2.07039
82 0.0250 2.06993
83 0.0585 2.05081
84 0.1383 1.84329
85 0.1740 1.65226
86 0.3536 0.28991
87 2.6275 -0.00000
88 3.1719 -0.00000
89 3.9346 -0.00000
90 4.4602 -0.00000
91 5.0850 -0.00000
92 5.3561 -0.00000
93 6.1406 0.00000
94 6.5073 0.00000
95 7.0701 0.00000
96 7.4011 0.00000
97 7.7524 0.00000
98 8.0098 0.00000
99 8.2908 0.00000
100 8.4122 0.00000
101 8.5138 0.00000
102 8.7297 0.00000
k-point 35 : 0.4000 0.4000 0.3333
band No. band energies occupation
1 -20.6778 2.00000
2 -20.6303 2.00000
3 -20.6190 2.00000
4 -20.5528 2.00000
5 -20.3891 2.00000
6 -20.2720 2.00000
7 -20.2091 2.00000
8 -20.1766 2.00000
9 -20.1499 2.00000
10 -20.1220 2.00000
11 -20.0976 2.00000
12 -20.0681 2.00000
13 -20.0071 2.00000
14 -19.9854 2.00000
15 -19.9770 2.00000
16 -19.9240 2.00000
17 -19.9131 2.00000
18 -19.8956 2.00000
19 -19.8444 2.00000
20 -19.8347 2.00000
21 -19.7727 2.00000
22 -19.7306 2.00000
23 -19.6513 2.00000
24 -19.5833 2.00000
25 -19.5635 2.00000
26 -19.5533 2.00000
27 -19.5430 2.00000
28 -19.4995 2.00000
29 -19.4810 2.00000
30 -19.4599 2.00000
31 -17.7288 2.00000
32 -17.2273 2.00000
33 -17.0376 2.00000
34 -17.0082 2.00000
35 -16.4028 2.00000
36 -16.2145 2.00000
37 -15.9306 2.00000
38 -15.8771 2.00000
39 -15.7282 2.00000
40 -15.5050 2.00000
41 -15.4476 2.00000
42 -15.3968 2.00000
43 -15.3030 2.00000
44 -15.1378 2.00000
45 -6.7597 2.00000
46 -6.5236 2.00000
47 -6.3608 2.00000
48 -6.0277 2.00000
49 -5.7479 2.00000
50 -5.3992 2.00000
51 -4.8772 2.00000
52 -4.1678 2.00000
53 -3.6480 2.00000
54 -3.5298 2.00000
55 -3.1774 2.00000
56 -3.1053 2.00000
57 -3.0556 2.00000
58 -2.9476 2.00000
59 -2.7379 2.00000
60 -2.6131 2.00000
61 -2.4157 2.00000
62 -2.3189 2.00000
63 -2.1635 2.00000
64 -1.7263 2.00000
65 -1.6275 2.00000
66 -1.5922 2.00000
67 -1.4876 2.00000
68 -1.1512 2.00000
69 -1.0371 2.00000
70 -0.7639 2.00000
71 -0.7253 2.00000
72 -0.6794 2.00000
73 -0.6501 2.00000
74 -0.5726 2.00000
75 -0.4563 2.00001
76 -0.3824 2.00006
77 -0.3072 2.00047
78 -0.2296 2.00298
79 -0.1701 2.00972
80 -0.0252 2.06195
81 0.0455 2.06159
82 0.1351 1.85698
83 0.1699 1.67750
84 0.2149 1.36339
85 0.2431 1.13418
86 0.3677 0.21389
87 2.4061 -0.00000
88 2.7212 -0.00000
89 3.8524 -0.00000
90 4.6551 -0.00000
91 4.7693 -0.00000
92 5.1998 -0.00000
93 6.3277 0.00000
94 6.6618 0.00000
95 7.3514 0.00000
96 7.6629 0.00000
97 7.9087 0.00000
98 8.0588 0.00000
99 8.2162 0.00000
100 8.3225 0.00000
101 8.8158 0.00000
102 9.0933 0.00000
k-point 36 : -0.4000 0.4000 0.3333
band No. band energies occupation
1 -20.7239 2.00000
2 -20.6239 2.00000
3 -20.5928 2.00000
4 -20.5427 2.00000
5 -20.3628 2.00000
6 -20.2720 2.00000
7 -20.2051 2.00000
8 -20.1642 2.00000
9 -20.1449 2.00000
10 -20.1249 2.00000
11 -20.1082 2.00000
12 -20.0978 2.00000
13 -20.0112 2.00000
14 -19.9930 2.00000
15 -19.9756 2.00000
16 -19.9250 2.00000
17 -19.9152 2.00000
18 -19.8955 2.00000
19 -19.8752 2.00000
20 -19.7821 2.00000
21 -19.7744 2.00000
22 -19.7316 2.00000
23 -19.6515 2.00000
24 -19.5837 2.00000
25 -19.5677 2.00000
26 -19.5539 2.00000
27 -19.5431 2.00000
28 -19.4991 2.00000
29 -19.4801 2.00000
30 -19.4598 2.00000
31 -17.7247 2.00000
32 -17.2271 2.00000
33 -17.1685 2.00000
34 -16.9160 2.00000
35 -16.2867 2.00000
36 -16.2825 2.00000
37 -15.9233 2.00000
38 -15.8721 2.00000
39 -15.7097 2.00000
40 -15.4950 2.00000
41 -15.4633 2.00000
42 -15.4146 2.00000
43 -15.3434 2.00000
44 -15.1214 2.00000
45 -6.7190 2.00000
46 -6.5638 2.00000
47 -6.2348 2.00000
48 -6.1575 2.00000
49 -5.6731 2.00000
50 -5.5364 2.00000
51 -4.9078 2.00000
52 -4.0286 2.00000
53 -3.6949 2.00000
54 -3.5485 2.00000
55 -3.1661 2.00000
56 -3.1264 2.00000
57 -3.0485 2.00000
58 -2.9227 2.00000
59 -2.7491 2.00000
60 -2.5279 2.00000
61 -2.4295 2.00000
62 -2.3394 2.00000
63 -2.1498 2.00000
64 -1.8352 2.00000
65 -1.7504 2.00000
66 -1.4904 2.00000
67 -1.3459 2.00000
68 -1.1869 2.00000
69 -1.0783 2.00000
70 -0.7693 2.00000
71 -0.7568 2.00000
72 -0.6571 2.00000
73 -0.6198 2.00000
74 -0.5555 2.00000
75 -0.4171 2.00002
76 -0.3542 2.00013
77 -0.3414 2.00018
78 -0.2504 2.00187
79 -0.1590 2.01182
80 -0.0464 2.05287
81 0.0901 2.00112
82 0.1249 1.89846
83 0.1908 1.54164
84 0.2141 1.36966
85 0.2551 1.03257
86 0.3137 0.55557
87 2.3774 -0.00000
88 2.7553 -0.00000
89 3.6866 -0.00000
90 4.8236 -0.00000
91 4.9221 -0.00000
92 5.0105 -0.00000
93 6.2927 0.00000
94 6.7122 0.00000
95 7.2565 0.00000
96 7.7014 0.00000
97 7.9156 0.00000
98 8.0675 0.00000
99 8.1688 0.00000
100 8.4269 0.00000
101 8.9556 0.00000
102 9.0919 0.00000
k-point 37 : -0.4000 -0.4000 0.3333
band No. band energies occupation
1 -20.6778 2.00000
2 -20.6303 2.00000
3 -20.6190 2.00000
4 -20.5528 2.00000
5 -20.3891 2.00000
6 -20.2720 2.00000
7 -20.2091 2.00000
8 -20.1766 2.00000
9 -20.1499 2.00000
10 -20.1220 2.00000
11 -20.0976 2.00000
12 -20.0681 2.00000
13 -20.0071 2.00000
14 -19.9854 2.00000
15 -19.9770 2.00000
16 -19.9240 2.00000
17 -19.9131 2.00000
18 -19.8956 2.00000
19 -19.8444 2.00000
20 -19.8347 2.00000
21 -19.7727 2.00000
22 -19.7306 2.00000
23 -19.6513 2.00000
24 -19.5833 2.00000
25 -19.5635 2.00000
26 -19.5533 2.00000
27 -19.5430 2.00000
28 -19.4995 2.00000
29 -19.4810 2.00000
30 -19.4599 2.00000
31 -17.7288 2.00000
32 -17.2273 2.00000
33 -17.0377 2.00000
34 -17.0082 2.00000
35 -16.4028 2.00000
36 -16.2145 2.00000
37 -15.9306 2.00000
38 -15.8770 2.00000
39 -15.7283 2.00000
40 -15.5051 2.00000
41 -15.4475 2.00000
42 -15.3968 2.00000
43 -15.3031 2.00000
44 -15.1378 2.00000
45 -6.7596 2.00000
46 -6.5237 2.00000
47 -6.3607 2.00000
48 -6.0277 2.00000
49 -5.7478 2.00000
50 -5.3993 2.00000
51 -4.8772 2.00000
52 -4.1678 2.00000
53 -3.6479 2.00000
54 -3.5297 2.00000
55 -3.1774 2.00000
56 -3.1055 2.00000
57 -3.0557 2.00000
58 -2.9476 2.00000
59 -2.7378 2.00000
60 -2.6133 2.00000
61 -2.4157 2.00000
62 -2.3187 2.00000
63 -2.1637 2.00000
64 -1.7263 2.00000
65 -1.6276 2.00000
66 -1.5920 2.00000
67 -1.4877 2.00000
68 -1.1513 2.00000
69 -1.0369 2.00000
70 -0.7637 2.00000
71 -0.7253 2.00000
72 -0.6795 2.00000
73 -0.6501 2.00000
74 -0.5726 2.00000
75 -0.4563 2.00001
76 -0.3822 2.00006
77 -0.3072 2.00047
78 -0.2296 2.00297
79 -0.1700 2.00973
80 -0.0251 2.06198
81 0.0457 2.06142
82 0.1349 1.85783
83 0.1696 1.67945
84 0.2150 1.36283
85 0.2433 1.13215
86 0.3676 0.21453
87 2.4061 -0.00000
88 2.7212 -0.00000
89 3.8523 -0.00000
90 4.6552 -0.00000
91 4.7692 -0.00000
92 5.1995 -0.00000
93 6.3271 0.00000
94 6.6634 0.00000
95 7.3502 0.00000
96 7.6616 0.00000
97 7.9108 0.00000
98 8.0545 0.00000
99 8.2097 0.00000
100 8.3329 0.00000
101 8.8348 0.00000
102 9.0747 0.00000
k-point 38 : 0.4000 -0.4000 0.3333
band No. band energies occupation
1 -20.7239 2.00000
2 -20.6239 2.00000
3 -20.5928 2.00000
4 -20.5427 2.00000
5 -20.3628 2.00000
6 -20.2720 2.00000
7 -20.2051 2.00000
8 -20.1642 2.00000
9 -20.1449 2.00000
10 -20.1249 2.00000
11 -20.1082 2.00000
12 -20.0978 2.00000
13 -20.0112 2.00000
14 -19.9930 2.00000
15 -19.9756 2.00000
16 -19.9250 2.00000
17 -19.9152 2.00000
18 -19.8955 2.00000
19 -19.8752 2.00000
20 -19.7821 2.00000
21 -19.7744 2.00000
22 -19.7316 2.00000
23 -19.6515 2.00000
24 -19.5837 2.00000
25 -19.5677 2.00000
26 -19.5539 2.00000
27 -19.5431 2.00000
28 -19.4991 2.00000
29 -19.4801 2.00000
30 -19.4598 2.00000
31 -17.7246 2.00000
32 -17.2271 2.00000
33 -17.1685 2.00000
34 -16.9161 2.00000
35 -16.2866 2.00000
36 -16.2825 2.00000
37 -15.9232 2.00000
38 -15.8721 2.00000
39 -15.7097 2.00000
40 -15.4952 2.00000
41 -15.4633 2.00000
42 -15.4146 2.00000
43 -15.3434 2.00000
44 -15.1214 2.00000
45 -6.7189 2.00000
46 -6.5638 2.00000
47 -6.2348 2.00000
48 -6.1575 2.00000
49 -5.6730 2.00000
50 -5.5364 2.00000
51 -4.9077 2.00000
52 -4.0286 2.00000
53 -3.6951 2.00000
54 -3.5485 2.00000
55 -3.1661 2.00000
56 -3.1265 2.00000
57 -3.0484 2.00000
58 -2.9227 2.00000
59 -2.7491 2.00000
60 -2.5280 2.00000
61 -2.4295 2.00000
62 -2.3395 2.00000
63 -2.1499 2.00000
64 -1.8351 2.00000
65 -1.7503 2.00000
66 -1.4903 2.00000
67 -1.3458 2.00000
68 -1.1868 2.00000
69 -1.0783 2.00000
70 -0.7693 2.00000
71 -0.7569 2.00000
72 -0.6570 2.00000
73 -0.6198 2.00000
74 -0.5555 2.00000
75 -0.4172 2.00002
76 -0.3543 2.00013
77 -0.3412 2.00019
78 -0.2505 2.00187
79 -0.1591 2.01182
80 -0.0463 2.05293
81 0.0903 2.00068
82 0.1244 1.90010
83 0.1909 1.54119
84 0.2141 1.36990
85 0.2554 1.03086
86 0.3138 0.55492
87 2.3773 -0.00000
88 2.7553 -0.00000
89 3.6867 -0.00000
90 4.8237 -0.00000
91 4.9222 -0.00000
92 5.0104 -0.00000
93 6.2930 0.00000
94 6.7105 0.00000
95 7.2599 0.00000
96 7.6964 0.00000
97 7.9297 0.00000
98 8.0554 0.00000
99 8.1702 0.00000
100 8.4267 0.00000
101 8.9273 0.00000
102 9.0943 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
-20.444 0.023 0.105 0.021 0.003 5.065 -0.011 -0.049
0.023 -20.436 0.012 -0.059 -0.021 -0.011 5.061 -0.006
0.105 0.012 -20.430 0.012 0.005 -0.049 -0.006 5.058
0.021 -0.059 0.012 -20.425 0.019 -0.010 0.029 -0.006
0.003 -0.021 0.005 0.019 -20.464 -0.001 0.010 -0.002
5.065 -0.011 -0.049 -0.010 -0.001 3.509 0.005 0.020
-0.011 5.061 -0.006 0.029 0.010 0.005 3.511 0.003
-0.049 -0.006 5.058 -0.006 -0.002 0.020 0.003 3.513
-0.010 0.029 -0.006 5.056 -0.009 0.005 -0.014 0.003
-0.001 0.010 -0.002 -0.009 5.074 0.000 -0.004 0.001
-0.005 0.002 -0.000 0.001 -0.000 0.010 -0.002 -0.003
0.016 -0.005 -0.001 -0.004 0.000 -0.018 0.004 0.005
0.003 -0.001 -0.002 -0.000 -0.003 -0.001 -0.002 0.001
-0.000 0.003 -0.001 0.003 -0.000 0.001 -0.000 0.003
0.003 -0.000 -0.002 -0.001 0.003 -0.001 0.001 0.001
0.005 -0.001 -0.003 -0.000 -0.005 -0.002 -0.003 0.002
-0.000 0.004 -0.003 0.005 -0.000 0.001 -0.000 0.005
0.004 -0.000 -0.003 -0.001 0.006 -0.001 0.001 0.002
total augmentation occupancy for first ion, spin component: 1
1.999 -0.000 0.001 0.000 0.000 0.013 0.001 0.011 0.001 0.002 -0.008 -0.013 -0.041 -0.033 -0.039 0.025
-0.000 1.998 0.000 -0.000 -0.000 0.001 0.003 0.002 0.003 -0.001 0.003 0.004 0.056 -0.066 -0.033 -0.035
0.001 0.000 1.999 0.000 -0.000 0.011 0.002 0.008 0.002 0.001 -0.001 0.002 -0.023 -0.039 -0.022 0.013
0.000 -0.000 0.000 1.998 0.000 0.001 0.003 0.002 0.006 0.001 0.002 0.003 -0.033 -0.067 0.019 0.019
0.000 -0.000 -0.000 0.000 1.998 0.002 -0.001 0.001 0.001 0.000 -0.001 0.000 -0.014 -0.018 0.012 0.008
0.013 0.001 0.011 0.001 0.002 0.161 0.014 0.102 0.010 0.017 -0.102 -0.007 -0.071 -0.067 -0.071 0.021
0.001 0.003 0.002 0.003 -0.001 0.014 0.097 0.007 0.044 -0.005 0.032 0.002 0.137 -0.129 -0.074 -0.047
0.011 0.002 0.008 0.002 0.001 0.102 0.007 0.127 0.011 0.017 -0.001 0.004 -0.094 -0.095 -0.095 0.031
0.001 0.003 0.002 0.006 0.001 0.010 0.044 0.011 0.142 0.000 0.028 0.002 -0.083 -0.142 0.024 0.025
0.002 -0.001 0.001 0.001 0.000 0.017 -0.005 0.017 0.000 0.059 -0.001 0.001 -0.087 -0.057 0.076 0.032
-0.008 0.003 -0.001 0.002 -0.001 -0.102 0.032 -0.001 0.028 -0.001 1.532 0.102 -0.058 0.029 -0.079 0.025
-0.013 0.004 0.002 0.003 0.000 -0.007 0.002 0.004 0.002 0.001 0.102 0.014 -0.005 0.008 -0.007 0.002
-0.041 0.056 -0.023 -0.033 -0.014 -0.071 0.137 -0.094 -0.083 -0.087 -0.058 -0.005 3.539 0.289 -0.968 -1.194
-0.033 -0.066 -0.039 -0.067 -0.018 -0.067 -0.129 -0.095 -0.142 -0.057 0.029 0.008 0.289 3.866 0.279 -0.107
-0.039 -0.033 -0.022 0.019 0.012 -0.071 -0.074 -0.095 0.024 0.076 -0.079 -0.007 -0.968 0.279 3.620 0.376
0.025 -0.035 0.013 0.019 0.008 0.021 -0.047 0.031 0.025 0.032 0.025 0.002 -1.194 -0.107 0.376 0.426
0.019 0.039 0.024 0.040 0.012 0.021 0.041 0.027 0.047 0.021 -0.016 -0.004 -0.107 -1.333 -0.104 0.042
0.024 0.019 0.013 -0.012 -0.007 0.023 0.023 0.032 -0.005 -0.027 0.033 0.003 0.376 -0.104 -1.237 -0.152
------------------------ 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 12810.32764 12349.57328-20453.76465 7.64919 16.42488 -65.13360
Hartree 17906.24023 17555.52087-14193.79921 36.36115 1.69785 -37.11342
E(xc) -851.70852 -852.00504 -851.77582 -0.22679 0.07492 -0.20927
Local -33825.94893-33013.26448 31543.11052 -62.69953 -13.23943 98.77007
n-local 13.07730 13.96220 4.30692 1.90087 1.25283 1.38109
augment 1192.88489 1192.29412 1195.96772 1.02558 -0.43943 -0.15230
Kinetic 2411.68500 2409.19637 2408.89085 15.47827 -6.09137 2.89205
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.8706998 -11.1509958 -13.4919883 -0.5112485 -0.3197550 0.4346173
in kB -38.3555176 -43.3304856 -52.4271029 -1.9866069 -1.2425025 1.6888339
external PRESSURE = -44.7043687 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
-----------------------------------------------------------------------------------------------
0.143E+02 -.334E+02 -.311E+03 -.157E+02 0.319E+02 0.311E+03 0.159E+01 0.145E+01 -.617E+00 -.329E-01 0.210E-01 -.263E+00
-.108E+02 -.133E+02 -.247E+04 0.104E+02 0.129E+02 0.246E+04 0.416E+00 0.411E+00 0.555E+01 -.479E-02 0.345E-02 0.528E-01
0.589E+01 0.257E+02 -.152E+04 -.624E+01 -.248E+02 0.151E+04 0.450E+00 -.934E+00 0.331E+01 0.197E-01 -.163E-01 -.488E-01
0.814E+01 -.495E+01 0.148E+04 -.826E+01 0.482E+01 -.148E+04 0.793E-01 0.171E+00 -.334E+01 -.196E-01 -.156E-01 0.133E+00
-.639E+01 0.437E+01 0.246E+04 0.649E+01 -.420E+01 -.246E+04 -.639E-01 -.188E+00 -.514E+01 0.472E-02 0.174E-02 0.159E+00
-.633E+01 -.298E+02 0.303E+03 0.656E+01 0.301E+02 -.305E+03 -.319E+00 -.389E+00 0.311E+01 0.333E-01 0.276E-01 -.160E+00
-.474E+02 -.345E+02 -.541E+03 0.478E+02 0.329E+02 0.532E+03 -.435E+00 0.154E+01 0.858E+01 -.279E-02 0.136E-03 -.318E-01
0.376E+02 -.853E+02 -.105E+03 -.418E+02 0.982E+02 0.960E+02 0.423E+01 -.129E+02 0.950E+01 0.284E-02 -.622E-02 -.953E-01
0.640E+02 -.627E+02 -.113E+04 -.761E+02 0.741E+02 0.115E+04 0.121E+02 -.115E+02 -.171E+02 0.995E-03 -.180E-02 0.318E-01
-.581E+02 0.677E+02 -.113E+04 0.688E+02 -.801E+02 0.115E+04 -.107E+02 0.126E+02 -.170E+02 -.820E-03 0.110E-02 0.347E-01
-.488E+02 0.844E+02 -.119E+03 0.564E+02 -.909E+02 0.109E+03 -.760E+01 0.654E+01 0.105E+02 -.118E-03 0.743E-03 -.933E-01
0.448E+02 0.305E+02 -.590E+03 -.464E+02 -.301E+02 0.585E+03 0.162E+01 -.372E+00 0.451E+01 0.103E-02 0.286E-02 -.304E-01
-.516E+02 0.348E+02 0.555E+03 0.531E+02 -.340E+02 -.549E+03 -.153E+01 -.712E+00 -.560E+01 0.297E-02 -.113E-02 0.376E-01
0.646E+02 0.684E+02 0.112E+04 -.763E+02 -.806E+02 -.114E+04 0.118E+02 0.123E+02 0.170E+02 -.493E-03 -.589E-03 0.666E-01
0.277E+02 0.889E+02 0.114E+03 -.318E+02 -.997E+02 -.104E+03 0.415E+01 0.109E+02 -.977E+01 -.501E-02 -.972E-02 -.526E-01
0.553E+02 -.317E+02 0.580E+03 -.585E+02 0.307E+02 -.577E+03 0.328E+01 0.932E+00 -.282E+01 -.186E-02 0.372E-02 0.386E-01
-.542E+02 -.691E+02 0.808E+02 0.634E+02 0.782E+02 -.682E+02 -.929E+01 -.927E+01 -.125E+02 0.161E-02 0.396E-02 -.516E-01
-.634E+02 -.719E+02 0.112E+04 0.748E+02 0.848E+02 -.113E+04 -.115E+02 -.129E+02 0.164E+02 0.110E-03 0.390E-03 0.693E-01
-.147E+02 -.123E+03 -.251E+02 0.280E+01 0.149E+03 0.269E+02 0.120E+02 -.264E+02 -.177E+01 0.943E-03 0.560E-02 -.146E+00
0.796E+02 0.739E+02 0.984E+02 -.104E+03 -.573E+02 -.966E+02 0.246E+02 -.169E+02 -.140E+01 0.189E-02 0.253E-02 -.146E+00
-.297E+02 0.617E+02 0.393E+02 0.340E+02 -.667E+02 -.438E+02 -.433E+01 0.487E+01 0.435E+01 -.975E-03 -.476E-04 -.242E-01
-.367E+02 0.546E+02 -.194E+02 0.410E+02 -.594E+02 0.215E+02 -.430E+01 0.538E+01 -.211E+01 0.186E-02 0.130E-02 -.256E-01
-----------------------------------------------------------------------------------------------
-.262E+02 0.355E+02 -.310E+01 0.711E-13 0.711E-14 -.661E-12 0.262E+02 -.355E+02 0.365E+01 0.267E-02 0.248E-01 -.545E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.49059 2.37307 7.37178 0.156731 -0.014165 -0.223838
1.57555 2.47976 10.61816 -0.007261 -0.025869 -0.161596
3.92219 0.09235 9.26203 0.126676 -0.098173 0.061061
0.96297 0.24298 1.82662 -0.067769 0.023509 -0.098966
3.33193 2.59066 0.42852 0.044205 -0.023424 -0.087970
3.29787 2.66967 3.60206 -0.054920 0.035366 0.252094
2.54413 3.35793 9.06356 -0.017252 -0.029118 -0.106179
0.32552 3.99160 7.65634 -0.000190 -0.034019 0.023586
0.17956 3.83824 10.95726 0.046821 -0.036560 -0.051179
2.89995 1.04807 10.95587 -0.056254 0.090868 -0.009585
2.97675 1.02920 7.66813 -0.078061 0.021661 -0.054819
0.57581 1.54904 9.12950 0.039007 0.026122 -0.207341
4.32287 1.71062 1.96221 -0.030507 0.078730 0.184801
1.96283 1.20336 0.10734 0.027070 0.010930 0.072946
2.04826 1.07745 3.45616 0.058579 0.114920 0.160310
2.31290 3.48923 1.93067 0.067408 -0.035080 0.208847
4.71341 4.07386 3.46284 -0.013597 -0.140196 0.091352
4.66587 4.00945 0.10822 -0.003585 -0.001215 0.069667
2.96828 2.78272 5.68532 0.029274 -0.050435 -0.041682
0.55284 1.76889 5.66118 -0.329189 -0.286257 0.192516
1.11593 1.15190 5.13370 -0.010531 -0.158813 -0.185807
3.56969 2.01928 5.96558 0.073345 0.531220 -0.088219
-----------------------------------------------------------------------------------
total drift: 0.008309 0.021276 0.001204
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -121.3455276899 eV
energy without entropy= -121.3146836801 energy(sigma->0) = -121.33524635
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.796 0.832 10.154 11.782
2 0.879 0.899 10.115 11.893
3 0.774 0.832 10.170 11.776
4 0.776 0.824 10.162 11.762
5 0.882 0.899 10.117 11.898
6 0.825 0.813 10.127 11.766
7 1.269 2.829 0.003 4.102
8 1.281 2.747 0.003 4.030
9 1.281 2.745 0.003 4.029
10 1.280 2.746 0.003 4.029
11 1.275 2.776 0.003 4.054
12 1.263 2.856 0.003 4.123
13 1.264 2.851 0.003 4.118
14 1.281 2.744 0.003 4.028
15 1.275 2.769 0.003 4.047
16 1.261 2.865 0.004 4.129
17 1.276 2.764 0.003 4.043
18 1.281 2.742 0.003 4.026
19 1.263 2.856 0.008 4.127
20 1.261 2.865 0.008 4.134
21 0.146 0.006 0.000 0.152
22 0.139 0.006 0.000 0.145
--------------------------------------------------
tot 23.03 44.26 60.90 128.19
total amount of memory used by VASP MPI-rank0 296883. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3221. 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): 1328.366
User time (sec): 1116.586
System time (sec): 211.780
Elapsed time (sec): 1329.636
Maximum memory used (kb): 909632.
Average memory used (kb): N/A
Minor page faults: 398102
Major page faults: 0
Voluntary context switches: 58773