Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:37:30 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 80 49 14 2572 1235 197 Max 81 50 15 2575 1252 200 Sum 2893 1789 531 92617 44775 7147 bravais-lattice index = 14 lattice parameter (alat) = 12.7368 a.u. unit-cell volume = 935.7130 (a.u.)^3 number of atoms/cell = 11 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 325.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.736751 celldm(2)= 1.000000 celldm(3)= 0.706647 celldm(4)= 0.345540 celldm(5)= 0.345540 celldm(6)= 0.723349 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.723349 0.690483 0.000000 ) a(3) = ( 0.244175 0.097832 0.655864 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.047599 -0.216030 ) b(2) = ( 0.000000 1.448262 -0.216030 ) b(3) = ( 0.000000 0.000000 1.524706 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) F 7.00 18.99840 F( 1.00) B 3.00 10.81100 B( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 63 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.3049412), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.6098825), wk = 0.0160000 k( 4) = ( 0.0000000 0.2896524 -0.0432059), wk = 0.0160000 k( 5) = ( 0.0000000 0.2896524 0.2617353), wk = 0.0160000 k( 6) = ( 0.0000000 0.2896524 0.5666765), wk = 0.0160000 k( 7) = ( 0.0000000 0.2896524 -0.6530884), wk = 0.0160000 k( 8) = ( 0.0000000 0.2896524 -0.3481472), wk = 0.0160000 k( 9) = ( 0.0000000 0.5793049 -0.0864118), wk = 0.0160000 k( 10) = ( 0.0000000 0.5793049 0.2185294), wk = 0.0160000 k( 11) = ( 0.0000000 0.5793049 0.5234706), wk = 0.0160000 k( 12) = ( 0.0000000 0.5793049 -0.6962943), wk = 0.0160000 k( 13) = ( 0.0000000 0.5793049 -0.3913531), wk = 0.0160000 k( 14) = ( 0.2000000 -0.2095198 -0.0432059), wk = 0.0160000 k( 15) = ( 0.2000000 -0.2095198 0.2617353), wk = 0.0160000 k( 16) = ( 0.2000000 -0.2095198 0.5666765), wk = 0.0160000 k( 17) = ( 0.2000000 -0.2095198 -0.6530884), wk = 0.0160000 k( 18) = ( 0.2000000 -0.2095198 -0.3481472), wk = 0.0160000 k( 19) = ( 0.2000000 0.0801327 -0.0864118), wk = 0.0160000 k( 20) = ( 0.2000000 0.0801327 0.2185294), wk = 0.0160000 k( 21) = ( 0.2000000 0.0801327 0.5234706), wk = 0.0160000 k( 22) = ( 0.2000000 0.0801327 -0.6962943), wk = 0.0160000 k( 23) = ( 0.2000000 0.0801327 -0.3913531), wk = 0.0160000 k( 24) = ( 0.2000000 0.3697851 -0.1296178), wk = 0.0160000 k( 25) = ( 0.2000000 0.3697851 0.1753235), wk = 0.0160000 k( 26) = ( 0.2000000 0.3697851 0.4802647), wk = 0.0160000 k( 27) = ( 0.2000000 0.3697851 -0.7395002), wk = 0.0160000 k( 28) = ( 0.2000000 0.3697851 -0.4345590), wk = 0.0160000 k( 29) = ( 0.2000000 -0.7888247 0.0432059), wk = 0.0160000 k( 30) = ( 0.2000000 -0.7888247 0.3481472), wk = 0.0160000 k( 31) = ( 0.2000000 -0.7888247 0.6530884), wk = 0.0160000 k( 32) = ( 0.2000000 -0.7888247 -0.5666765), wk = 0.0160000 k( 33) = ( 0.2000000 -0.7888247 -0.2617353), wk = 0.0160000 k( 34) = ( 0.2000000 -0.4991722 -0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.4991722 0.3049412), wk = 0.0160000 k( 36) = ( 0.2000000 -0.4991722 0.6098825), wk = 0.0160000 k( 37) = ( 0.2000000 -0.4991722 -0.6098825), wk = 0.0160000 k( 38) = ( 0.2000000 -0.4991722 -0.3049412), wk = 0.0160000 k( 39) = ( 0.4000000 -0.4190396 -0.0864118), wk = 0.0160000 k( 40) = ( 0.4000000 -0.4190396 0.2185294), wk = 0.0160000 k( 41) = ( 0.4000000 -0.4190396 0.5234706), wk = 0.0160000 k( 42) = ( 0.4000000 -0.4190396 -0.6962943), wk = 0.0160000 k( 43) = ( 0.4000000 -0.4190396 -0.3913531), wk = 0.0160000 k( 44) = ( 0.4000000 -0.1293871 -0.1296178), wk = 0.0160000 k( 45) = ( 0.4000000 -0.1293871 0.1753235), wk = 0.0160000 k( 46) = ( 0.4000000 -0.1293871 0.4802647), wk = 0.0160000 k( 47) = ( 0.4000000 -0.1293871 -0.7395002), wk = 0.0160000 k( 48) = ( 0.4000000 -0.1293871 -0.4345590), wk = 0.0160000 k( 49) = ( 0.4000000 0.1602653 -0.1728237), wk = 0.0160000 k( 50) = ( 0.4000000 0.1602653 0.1321175), wk = 0.0160000 k( 51) = ( 0.4000000 0.1602653 0.4370588), wk = 0.0160000 k( 52) = ( 0.4000000 0.1602653 -0.7827062), wk = 0.0160000 k( 53) = ( 0.4000000 0.1602653 -0.4777649), wk = 0.0160000 k( 54) = ( 0.4000000 -0.9983445 -0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.9983445 0.3049412), wk = 0.0160000 k( 56) = ( 0.4000000 -0.9983445 0.6098825), wk = 0.0160000 k( 57) = ( 0.4000000 -0.9983445 -0.6098825), wk = 0.0160000 k( 58) = ( 0.4000000 -0.9983445 -0.3049412), wk = 0.0160000 k( 59) = ( 0.4000000 -0.7086920 -0.0432059), wk = 0.0160000 k( 60) = ( 0.4000000 -0.7086920 0.2617353), wk = 0.0160000 k( 61) = ( 0.4000000 -0.7086920 0.5666765), wk = 0.0160000 k( 62) = ( 0.4000000 -0.7086920 -0.6530884), wk = 0.0160000 k( 63) = ( 0.4000000 -0.7086920 -0.3481472), wk = 0.0160000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0160000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0160000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0160000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0160000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0160000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0160000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0160000 k( 14) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0160000 k( 15) = ( 0.2000000 -0.0000000 0.2000000), wk = 0.0160000 k( 16) = ( 0.2000000 -0.0000000 0.4000000), wk = 0.0160000 k( 17) = ( 0.2000000 -0.0000000 -0.4000000), wk = 0.0160000 k( 18) = ( 0.2000000 -0.0000000 -0.2000000), wk = 0.0160000 k( 19) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0160000 k( 21) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0160000 k( 22) = ( 0.2000000 0.2000000 -0.4000000), wk = 0.0160000 k( 23) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0160000 k( 24) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0160000 k( 25) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 26) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0160000 k( 27) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0160000 k( 28) = ( 0.2000000 0.4000000 -0.2000000), wk = 0.0160000 k( 29) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 30) = ( 0.2000000 -0.4000000 0.2000000), wk = 0.0160000 k( 31) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0160000 k( 32) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 33) = ( 0.2000000 -0.4000000 -0.2000000), wk = 0.0160000 k( 34) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0160000 k( 36) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0160000 k( 37) = ( 0.2000000 -0.2000000 -0.4000000), wk = 0.0160000 k( 38) = ( 0.2000000 -0.2000000 -0.2000000), wk = 0.0160000 k( 39) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0160000 k( 40) = ( 0.4000000 -0.0000000 0.2000000), wk = 0.0160000 k( 41) = ( 0.4000000 -0.0000000 0.4000000), wk = 0.0160000 k( 42) = ( 0.4000000 -0.0000000 -0.4000000), wk = 0.0160000 k( 43) = ( 0.4000000 -0.0000000 -0.2000000), wk = 0.0160000 k( 44) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0160000 k( 45) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 46) = ( 0.4000000 0.2000000 0.4000000), wk = 0.0160000 k( 47) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0160000 k( 48) = ( 0.4000000 0.2000000 -0.2000000), wk = 0.0160000 k( 49) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0160000 k( 50) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0160000 k( 51) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0160000 k( 52) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0160000 k( 53) = ( 0.4000000 0.4000000 -0.2000000), wk = 0.0160000 k( 54) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0160000 k( 56) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0160000 k( 57) = ( 0.4000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 58) = ( 0.4000000 -0.4000000 -0.2000000), wk = 0.0160000 k( 59) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 60) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0160000 k( 61) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0160000 k( 62) = ( 0.4000000 -0.2000000 -0.4000000), wk = 0.0160000 k( 63) = ( 0.4000000 -0.2000000 -0.2000000), wk = 0.0160000 Dense grid: 92617 G-vectors FFT dimensions: ( 75, 75, 54) Smooth grid: 44775 G-vectors FFT dimensions: ( 60, 60, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.42 Mb ( 322, 86) NL pseudopotentials 0.43 Mb ( 161, 175) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.02 Mb ( 2574) G-vector shells 0.02 Mb ( 2510) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.69 Mb ( 322, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.46 Mb ( 175, 2, 86) Arrays for rho mixing 1.37 Mb ( 11250, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 71.98240, renormalised to 72.00000 Starting wfc are 90 randomized atomic wfcs total cpu time spent up to now is 7.5 secs per-process dynamical memory: 71.9 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.3 total cpu time spent up to now is 32.4 secs total energy = -466.09822842 Ry Harris-Foulkes estimate = -466.64428928 Ry estimated scf accuracy < 0.82948272 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-03, avg # of iterations = 3.0 total cpu time spent up to now is 52.4 secs total energy = -466.31040558 Ry Harris-Foulkes estimate = -466.58171942 Ry estimated scf accuracy < 0.52293400 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.26E-04, avg # of iterations = 2.0 total cpu time spent up to now is 69.5 secs total energy = -466.42301634 Ry Harris-Foulkes estimate = -466.42259210 Ry estimated scf accuracy < 0.00506439 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.03E-06, avg # of iterations = 4.3 total cpu time spent up to now is 92.2 secs total energy = -466.42426244 Ry Harris-Foulkes estimate = -466.42436782 Ry estimated scf accuracy < 0.00022196 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-07, avg # of iterations = 2.4 total cpu time spent up to now is 110.4 secs total energy = -466.42431500 Ry Harris-Foulkes estimate = -466.42433276 Ry estimated scf accuracy < 0.00005054 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.02E-08, avg # of iterations = 2.0 total cpu time spent up to now is 127.6 secs total energy = -466.42432792 Ry Harris-Foulkes estimate = -466.42432837 Ry estimated scf accuracy < 0.00000453 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.30E-09, avg # of iterations = 2.1 total cpu time spent up to now is 145.0 secs total energy = -466.42432910 Ry Harris-Foulkes estimate = -466.42432923 Ry estimated scf accuracy < 0.00000057 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.90E-10, avg # of iterations = 2.3 total cpu time spent up to now is 162.3 secs total energy = -466.42432920 Ry Harris-Foulkes estimate = -466.42432921 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-11, avg # of iterations = 3.0 total cpu time spent up to now is 182.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5597 PWs) bands (ev): -22.0773 -22.0773 -20.9921 -20.9921 -20.9261 -20.9261 -19.6513 -19.6513 -19.6412 -19.6412 -19.5183 -19.5183 -19.4407 -19.4407 -19.4319 -19.4319 -19.4299 -19.4299 -8.5545 -8.5545 -6.6924 -6.6924 -6.5927 -6.5927 -4.8055 -4.8055 -4.3295 -4.3295 -3.4296 -3.4296 -3.1739 -3.1739 -3.1444 -3.1444 -2.9161 -2.9161 -2.8314 -2.8314 -2.7445 -2.7445 -0.9735 -0.9735 -0.8787 -0.8787 -0.6570 -0.6570 -0.4884 -0.4884 -0.3757 -0.3757 -0.3532 -0.3532 -0.1950 -0.1950 0.4508 0.4508 0.5295 0.5295 0.5550 0.5550 0.6354 0.6354 0.8726 0.8726 0.9004 0.9004 1.0130 1.0130 1.0367 1.0367 1.1836 1.1836 9.5371 9.5371 10.2076 10.2076 11.2926 11.2926 11.4465 11.4465 11.6082 11.6082 11.7087 11.7087 14.8324 14.8324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3049 ( 5590 PWs) bands (ev): -22.0415 -22.0415 -21.0242 -21.0242 -20.9352 -20.9352 -19.6458 -19.6458 -19.6331 -19.6331 -19.5176 -19.5176 -19.4553 -19.4553 -19.4396 -19.4396 -19.4229 -19.4229 -8.5739 -8.5739 -6.7511 -6.7511 -6.6170 -6.6170 -4.6225 -4.6225 -4.4236 -4.4236 -3.2978 -3.2978 -3.1515 -3.1515 -3.0782 -3.0782 -2.9833 -2.9833 -2.9163 -2.9163 -2.7559 -2.7559 -0.9762 -0.9762 -0.7239 -0.7239 -0.6625 -0.6625 -0.4903 -0.4903 -0.4029 -0.4029 -0.3131 -0.3131 -0.1485 -0.1485 0.2298 0.2298 0.4384 0.4384 0.5033 0.5033 0.7242 0.7242 0.8499 0.8499 0.9461 0.9461 0.9971 0.9971 1.0314 1.0314 1.1902 1.1902 9.9320 9.9320 10.4802 10.4802 11.2299 11.2299 11.3819 11.3819 11.5136 11.5136 11.6213 11.6213 14.4780 14.4780 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6099 ( 5594 PWs) bands (ev): -21.9782 -21.9782 -21.0446 -21.0446 -20.9908 -20.9908 -19.6451 -19.6451 -19.5994 -19.5994 -19.5164 -19.5164 -19.4680 -19.4680 -19.4455 -19.4455 -19.4381 -19.4381 -8.6052 -8.6052 -6.8383 -6.8383 -6.6492 -6.6492 -4.6142 -4.6142 -4.2047 -4.2047 -3.2341 -3.2341 -3.1945 -3.1945 -3.1484 -3.1484 -3.0429 -3.0429 -2.7778 -2.7778 -2.6895 -2.6895 -0.8518 -0.8518 -0.8151 -0.8151 -0.6056 -0.6056 -0.5312 -0.5312 -0.3503 -0.3503 -0.1825 -0.1825 -0.1443 -0.1443 -0.1192 -0.1192 0.2949 0.2949 0.3975 0.3975 0.7428 0.7428 0.8713 0.8713 1.0191 1.0191 1.0376 1.0376 1.0468 1.0468 1.1914 1.1914 10.3984 10.3984 10.8259 10.8259 11.1897 11.1897 11.4676 11.4676 11.6117 11.6117 11.9589 11.9589 13.7349 13.7349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2897-0.0432 ( 5588 PWs) bands (ev): -22.0407 -22.0407 -21.0217 -21.0217 -20.9351 -20.9351 -19.6629 -19.6629 -19.6240 -19.6240 -19.5435 -19.5435 -19.4727 -19.4727 -19.4156 -19.4156 -19.4051 -19.4051 -8.5626 -8.5626 -6.7095 -6.7095 -6.6268 -6.6268 -4.6019 -4.6019 -4.3581 -4.3581 -3.3287 -3.3287 -3.1684 -3.1684 -3.0856 -3.0856 -2.9158 -2.9158 -2.8479 -2.8479 -2.7883 -2.7883 -0.9486 -0.9486 -0.9072 -0.9072 -0.6508 -0.6508 -0.4438 -0.4438 -0.3721 -0.3721 -0.2931 -0.2931 -0.1064 -0.1064 0.2954 0.2954 0.4064 0.4064 0.4852 0.4852 0.6153 0.6153 0.7967 0.7967 0.9011 0.9011 0.9352 0.9352 1.0348 1.0348 1.1338 1.1338 9.7379 9.7379 10.6066 10.6066 11.1273 11.1273 11.3346 11.3346 11.4993 11.4993 11.6600 11.6600 14.5581 14.5581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2897 0.2617 ( 5594 PWs) bands (ev): -22.0201 -22.0201 -21.0308 -21.0308 -20.9283 -20.9283 -19.6525 -19.6525 -19.6325 -19.6325 -19.5523 -19.5523 -19.4705 -19.4705 -19.4425 -19.4425 -19.4027 -19.4027 -8.5724 -8.5724 -6.7285 -6.7285 -6.6362 -6.6362 -4.5858 -4.5858 -4.3857 -4.3857 -3.2257 -3.2257 -3.1905 -3.1905 -3.1251 -3.1251 -2.9058 -2.9058 -2.7968 -2.7968 -2.6977 -2.6977 -1.0390 -1.0390 -0.8479 -0.8479 -0.7145 -0.7145 -0.4445 -0.4445 -0.3175 -0.3175 -0.2990 -0.2990 -0.0755 -0.0755 0.1315 0.1315 0.4118 0.4118 0.4780 0.4780 0.6483 0.6483 0.8322 0.8322 0.8550 0.8550 0.9427 0.9427 1.0189 1.0189 1.1508 1.1508 10.0482 10.0482 10.7238 10.7238 11.1036 11.1036 11.3815 11.3815 11.4909 11.4909 11.6359 11.6359 14.9872 14.9876 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2897 0.5667 ( 5590 PWs) bands (ev): -21.9696 -21.9696 -21.0420 -21.0420 -20.9626 -20.9626 -19.6373 -19.6373 -19.6138 -19.6138 -19.5568 -19.5568 -19.4804 -19.4804 -19.4612 -19.4612 -19.4228 -19.4228 -8.5952 -8.5952 -6.7930 -6.7930 -6.6577 -6.6577 -4.4984 -4.4984 -4.3276 -4.3276 -3.2547 -3.2547 -3.1994 -3.1994 -3.0202 -3.0202 -2.9019 -2.9019 -2.7849 -2.7849 -2.6900 -2.6900 -0.9349 -0.9349 -0.7889 -0.7889 -0.6118 -0.6118 -0.5583 -0.5583 -0.4041 -0.4041 -0.2918 -0.2918 -0.1316 -0.1316 0.0380 0.0380 0.3166 0.3166 0.3604 0.3604 0.7178 0.7178 0.8196 0.8196 0.9127 0.9127 0.9491 0.9491 1.0494 1.0494 1.1561 1.1561 10.4663 10.4663 10.9657 10.9657 11.1857 11.1857 11.3618 11.3618 11.5753 11.5753 12.1302 12.1302 14.1051 14.1051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2897-0.6531 ( 5602 PWs) bands (ev): -21.9597 -21.9597 -21.0307 -21.0307 -20.9981 -20.9981 -19.6431 -19.6431 -19.5841 -19.5841 -19.5609 -19.5609 -19.4776 -19.4776 -19.4606 -19.4606 -19.4297 -19.4297 -8.6000 -8.6000 -6.8262 -6.8262 -6.6410 -6.6410 -4.5438 -4.5438 -4.1861 -4.1861 -3.2798 -3.2798 -3.1578 -3.1578 -3.0721 -3.0721 -2.9677 -2.9677 -2.7771 -2.7771 -2.7246 -2.7246 -0.8383 -0.8383 -0.7961 -0.7961 -0.6413 -0.6413 -0.5219 -0.5219 -0.3579 -0.3579 -0.2530 -0.2530 -0.2176 -0.2176 0.0317 0.0317 0.2558 0.2558 0.3281 0.3281 0.7647 0.7647 0.8522 0.8522 0.8977 0.8977 0.9467 0.9467 1.0546 1.0546 1.1486 1.1486 10.4700 10.4700 11.0182 11.0182 11.1745 11.1745 11.3169 11.3169 11.4799 11.4799 12.4932 12.4932 13.6835 13.6835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2897-0.3481 ( 5583 PWs) bands (ev): -22.0053 -22.0053 -21.0378 -21.0378 -20.9588 -20.9588 -19.6516 -19.6516 -19.6000 -19.6000 -19.5559 -19.5559 -19.4697 -19.4697 -19.4421 -19.4421 -19.4079 -19.4079 -8.5795 -8.5795 -6.7818 -6.7818 -6.6138 -6.6138 -4.4872 -4.4872 -4.3796 -4.3796 -3.2678 -3.2678 -3.1764 -3.1764 -3.0541 -3.0541 -2.9527 -2.9527 -2.8691 -2.8691 -2.7745 -2.7745 -0.9264 -0.9264 -0.7099 -0.7099 -0.6346 -0.6346 -0.5150 -0.5150 -0.4486 -0.4486 -0.3326 -0.3326 -0.1053 -0.1053 0.1247 0.1247 0.3797 0.3797 0.4477 0.4477 0.7330 0.7330 0.8326 0.8326 0.8836 0.8836 0.9341 0.9341 1.0136 1.0136 1.1456 1.1456 10.0791 10.0791 10.8077 10.8077 11.1306 11.1306 11.3793 11.3793 11.4732 11.4732 11.6110 11.6110 14.1219 14.1219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5793-0.0864 ( 5583 PWs) bands (ev): -21.9746 -21.9746 -21.0725 -21.0725 -20.9565 -20.9565 -19.6780 -19.6780 -19.5992 -19.5992 -19.5557 -19.5557 -19.5029 -19.5029 -19.4047 -19.4047 -19.3977 -19.3977 -8.5760 -8.5760 -6.7669 -6.7669 -6.6358 -6.6358 -4.4432 -4.4432 -4.1878 -4.1878 -3.2878 -3.2878 -3.1574 -3.1574 -3.0209 -3.0209 -2.9096 -2.9096 -2.8405 -2.8405 -2.7304 -2.7304 -0.9829 -0.9829 -0.8336 -0.8336 -0.6072 -0.6072 -0.4259 -0.4259 -0.4053 -0.4053 -0.2993 -0.2993 -0.0662 -0.0662 0.0839 0.0839 0.2478 0.2478 0.3891 0.3891 0.5317 0.5317 0.7001 0.7001 0.7853 0.7853 0.9903 0.9903 1.0431 1.0431 1.0665 1.0665 9.9717 9.9717 10.5702 10.5702 11.3343 11.3343 11.4498 11.4498 11.6324 11.6324 11.9360 11.9360 13.6190 13.6190 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5793 0.2185 ( 5584 PWs) bands (ev): -21.9674 -21.9674 -21.0571 -21.0571 -20.9432 -20.9432 -19.6596 -19.6596 -19.6176 -19.6176 -19.5764 -19.5764 -19.4949 -19.4949 -19.4459 -19.4459 -19.3940 -19.3940 -8.5776 -8.5776 -6.7477 -6.7477 -6.6479 -6.6479 -4.4076 -4.4076 -4.3008 -4.3008 -3.2636 -3.2636 -3.1342 -3.1342 -3.0250 -3.0250 -2.9177 -2.9177 -2.7414 -2.7414 -2.6630 -2.6630 -1.0017 -1.0017 -0.8716 -0.8716 -0.6948 -0.6948 -0.4668 -0.4668 -0.3217 -0.3217 -0.2979 -0.2979 -0.1307 -0.1307 0.1143 0.1143 0.2468 0.2468 0.4033 0.4033 0.6019 0.6019 0.7060 0.7060 0.7514 0.7514 0.9344 0.9344 1.0142 1.0142 1.1075 1.1075 10.2345 10.2345 10.6480 10.6480 11.1808 11.1808 11.4405 11.4405 11.5815 11.5815 12.1750 12.1750 14.3231 14.3231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5793 0.5235 ( 5590 PWs) bands (ev): -21.9454 -21.9454 -21.0300 -21.0300 -20.9480 -20.9480 -19.6256 -19.6256 -19.6133 -19.6133 -19.6081 -19.6081 -19.5038 -19.5038 -19.4901 -19.4901 -19.4129 -19.4129 -8.5848 -8.5848 -6.7696 -6.7696 -6.6291 -6.6291 -4.4345 -4.4345 -4.3057 -4.3057 -3.3243 -3.3243 -3.1350 -3.1350 -2.9054 -2.9054 -2.8432 -2.8432 -2.7062 -2.7062 -2.6213 -2.6213 -0.9374 -0.9374 -0.8430 -0.8430 -0.7208 -0.7208 -0.5812 -0.5812 -0.3976 -0.3976 -0.3466 -0.3466 -0.2166 -0.2166 0.1652 0.1652 0.2570 0.2570 0.3539 0.3539 0.6767 0.6767 0.7447 0.7447 0.7993 0.7993 0.8643 0.8643 1.0162 1.0162 1.1091 1.1091 10.5395 10.5395 10.6653 10.6653 11.2166 11.2166 11.5720 11.5720 11.7358 11.7358 12.8669 12.8669 14.3749 14.3749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5793-0.6963 ( 5584 PWs) bands (ev): -21.9392 -21.9392 -21.0246 -21.0246 -20.9687 -20.9687 -19.6392 -19.6392 -19.6107 -19.6107 -19.5818 -19.5818 -19.4987 -19.4987 -19.4964 -19.4964 -19.4165 -19.4165 -8.5879 -8.5879 -6.7904 -6.7904 -6.6226 -6.6226 -4.4038 -4.4038 -4.2721 -4.2721 -3.3120 -3.3120 -3.0823 -3.0823 -2.9850 -2.9850 -2.8426 -2.8426 -2.7515 -2.7515 -2.6758 -2.6758 -0.8678 -0.8678 -0.7769 -0.7769 -0.6899 -0.6899 -0.5964 -0.5964 -0.4186 -0.4186 -0.3875 -0.3875 -0.2007 -0.2007 0.1714 0.1714 0.2578 0.2578 0.2906 0.2906 0.6973 0.6973 0.7452 0.7452 0.8112 0.8112 0.8551 0.8551 1.0132 1.0132 1.1065 1.1065 10.5552 10.5552 10.7035 10.7035 11.1953 11.1953 11.5367 11.5367 11.6777 11.6777 13.4070 13.4070 13.9835 13.9835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5793-0.3914 ( 5574 PWs) bands (ev): -21.9573 -21.9573 -21.0569 -21.0569 -20.9682 -20.9682 -19.6579 -19.6579 -19.6014 -19.6014 -19.5665 -19.5665 -19.5024 -19.5024 -19.4465 -19.4465 -19.3971 -19.3971 -8.5820 -8.5820 -6.7832 -6.7832 -6.6304 -6.6304 -4.4245 -4.4245 -4.1985 -4.1985 -3.3365 -3.3365 -3.0744 -3.0744 -3.0408 -3.0408 -2.8904 -2.8904 -2.7955 -2.7955 -2.7158 -2.7158 -0.9337 -0.9337 -0.7467 -0.7467 -0.7111 -0.7111 -0.5236 -0.5236 -0.3972 -0.3972 -0.3213 -0.3213 -0.1618 -0.1618 0.1419 0.1419 0.2716 0.2716 0.3606 0.3606 0.5982 0.5982 0.7278 0.7278 0.8023 0.8023 0.9119 0.9119 1.0153 1.0153 1.1097 1.1097 10.2488 10.2488 10.6770 10.6770 11.1434 11.1434 11.4231 11.4231 11.5284 11.5284 12.6205 12.6205 13.5420 13.5420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2095-0.0432 ( 5588 PWs) bands (ev): -22.0407 -22.0407 -21.0217 -21.0217 -20.9351 -20.9351 -19.6629 -19.6629 -19.6240 -19.6240 -19.5435 -19.5435 -19.4727 -19.4727 -19.4156 -19.4156 -19.4051 -19.4051 -8.5626 -8.5626 -6.7095 -6.7095 -6.6268 -6.6268 -4.6019 -4.6019 -4.3581 -4.3581 -3.3287 -3.3287 -3.1684 -3.1684 -3.0856 -3.0856 -2.9158 -2.9158 -2.8479 -2.8479 -2.7883 -2.7883 -0.9486 -0.9486 -0.9072 -0.9072 -0.6508 -0.6508 -0.4438 -0.4438 -0.3721 -0.3721 -0.2931 -0.2931 -0.1064 -0.1064 0.2954 0.2954 0.4064 0.4064 0.4852 0.4852 0.6153 0.6153 0.7967 0.7967 0.9011 0.9011 0.9352 0.9352 1.0348 1.0348 1.1338 1.1338 9.7379 9.7379 10.6066 10.6066 11.1273 11.1273 11.3346 11.3346 11.4993 11.4993 11.6600 11.6600 14.5581 14.5581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2095 0.2617 ( 5594 PWs) bands (ev): -22.0201 -22.0201 -21.0308 -21.0308 -20.9283 -20.9283 -19.6525 -19.6525 -19.6325 -19.6325 -19.5523 -19.5523 -19.4705 -19.4705 -19.4425 -19.4425 -19.4027 -19.4027 -8.5724 -8.5724 -6.7285 -6.7285 -6.6362 -6.6362 -4.5858 -4.5858 -4.3857 -4.3857 -3.2257 -3.2257 -3.1905 -3.1905 -3.1251 -3.1251 -2.9058 -2.9058 -2.7968 -2.7968 -2.6977 -2.6977 -1.0390 -1.0390 -0.8479 -0.8479 -0.7145 -0.7145 -0.4445 -0.4445 -0.3175 -0.3175 -0.2990 -0.2990 -0.0755 -0.0755 0.1315 0.1315 0.4118 0.4118 0.4780 0.4780 0.6483 0.6483 0.8322 0.8322 0.8550 0.8550 0.9427 0.9427 1.0189 1.0189 1.1508 1.1508 10.0482 10.0482 10.7238 10.7238 11.1036 11.1036 11.3815 11.3815 11.4909 11.4909 11.6359 11.6359 14.9872 14.9872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2095 0.5667 ( 5590 PWs) bands (ev): -21.9696 -21.9696 -21.0420 -21.0420 -20.9626 -20.9626 -19.6373 -19.6373 -19.6138 -19.6138 -19.5568 -19.5568 -19.4804 -19.4804 -19.4612 -19.4612 -19.4228 -19.4228 -8.5952 -8.5952 -6.7930 -6.7930 -6.6577 -6.6577 -4.4984 -4.4984 -4.3276 -4.3276 -3.2547 -3.2547 -3.1994 -3.1994 -3.0202 -3.0202 -2.9019 -2.9019 -2.7849 -2.7849 -2.6900 -2.6900 -0.9349 -0.9349 -0.7889 -0.7889 -0.6118 -0.6118 -0.5583 -0.5583 -0.4041 -0.4041 -0.2918 -0.2918 -0.1316 -0.1316 0.0380 0.0380 0.3166 0.3166 0.3604 0.3604 0.7178 0.7178 0.8196 0.8196 0.9127 0.9127 0.9491 0.9491 1.0494 1.0494 1.1561 1.1561 10.4663 10.4663 10.9657 10.9657 11.1857 11.1857 11.3618 11.3618 11.5753 11.5753 12.1302 12.1302 14.1051 14.1051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2095-0.6531 ( 5602 PWs) bands (ev): -21.9597 -21.9597 -21.0307 -21.0307 -20.9981 -20.9981 -19.6431 -19.6431 -19.5841 -19.5841 -19.5609 -19.5609 -19.4776 -19.4776 -19.4606 -19.4606 -19.4297 -19.4297 -8.6000 -8.6000 -6.8262 -6.8262 -6.6410 -6.6410 -4.5438 -4.5438 -4.1861 -4.1861 -3.2798 -3.2798 -3.1578 -3.1578 -3.0721 -3.0721 -2.9677 -2.9677 -2.7771 -2.7771 -2.7246 -2.7246 -0.8383 -0.8383 -0.7961 -0.7961 -0.6413 -0.6413 -0.5219 -0.5219 -0.3579 -0.3579 -0.2530 -0.2530 -0.2176 -0.2176 0.0317 0.0317 0.2558 0.2558 0.3281 0.3281 0.7647 0.7647 0.8522 0.8522 0.8977 0.8977 0.9467 0.9467 1.0546 1.0546 1.1486 1.1486 10.4700 10.4700 11.0182 11.0182 11.1745 11.1745 11.3169 11.3169 11.4799 11.4799 12.4932 12.4932 13.6835 13.6835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2095-0.3481 ( 5583 PWs) bands (ev): -22.0053 -22.0053 -21.0378 -21.0378 -20.9588 -20.9588 -19.6516 -19.6516 -19.6000 -19.6000 -19.5559 -19.5559 -19.4697 -19.4697 -19.4421 -19.4421 -19.4079 -19.4079 -8.5795 -8.5795 -6.7818 -6.7818 -6.6138 -6.6138 -4.4872 -4.4872 -4.3796 -4.3796 -3.2678 -3.2678 -3.1764 -3.1764 -3.0541 -3.0541 -2.9527 -2.9527 -2.8691 -2.8691 -2.7745 -2.7745 -0.9264 -0.9264 -0.7099 -0.7099 -0.6346 -0.6346 -0.5150 -0.5150 -0.4486 -0.4486 -0.3326 -0.3326 -0.1053 -0.1053 0.1247 0.1247 0.3797 0.3797 0.4477 0.4477 0.7330 0.7330 0.8326 0.8326 0.8836 0.8836 0.9341 0.9341 1.0136 1.0136 1.1456 1.1456 10.0791 10.0791 10.8077 10.8077 11.1306 11.1306 11.3793 11.3793 11.4732 11.4732 11.6110 11.6110 14.1219 14.1219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0801-0.0864 ( 5586 PWs) bands (ev): -22.0564 -22.0564 -21.0249 -21.0249 -20.9459 -20.9459 -19.6535 -19.6535 -19.6032 -19.6032 -19.5235 -19.5235 -19.4354 -19.4354 -19.4325 -19.4325 -19.4288 -19.4288 -8.5643 -8.5643 -6.7447 -6.7447 -6.5895 -6.5895 -4.6771 -4.6771 -4.3654 -4.3654 -3.3968 -3.3968 -3.1469 -3.1469 -3.0581 -3.0581 -3.0084 -3.0084 -2.8776 -2.8776 -2.8645 -2.8645 -0.8695 -0.8695 -0.7631 -0.7631 -0.7084 -0.7084 -0.4875 -0.4875 -0.4448 -0.4448 -0.3208 -0.3208 -0.1185 -0.1185 0.3305 0.3305 0.4610 0.4610 0.5387 0.5387 0.6914 0.6914 0.8534 0.8534 0.8981 0.8981 1.0396 1.0396 1.0527 1.0527 1.1679 1.1679 9.6699 9.6699 10.3744 10.3744 11.2571 11.2571 11.4529 11.4529 11.5236 11.5236 11.6150 11.6150 13.7161 13.7161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0801 0.2185 ( 5612 PWs) bands (ev): -22.0413 -22.0413 -21.0295 -21.0295 -20.9289 -20.9289 -19.6720 -19.6720 -19.6112 -19.6112 -19.5207 -19.5207 -19.4574 -19.4574 -19.4365 -19.4365 -19.4180 -19.4180 -8.5733 -8.5733 -6.7266 -6.7266 -6.6380 -6.6380 -4.6955 -4.6955 -4.3906 -4.3906 -3.2725 -3.2725 -3.1559 -3.1559 -3.0964 -3.0964 -2.9631 -2.9631 -2.8556 -2.8556 -2.7342 -2.7342 -1.0290 -1.0290 -0.8945 -0.8945 -0.7212 -0.7212 -0.3683 -0.3683 -0.3258 -0.3258 -0.2577 -0.2577 -0.1332 -0.1332 0.2211 0.2211 0.4465 0.4465 0.5124 0.5124 0.6599 0.6599 0.8035 0.8035 0.9503 0.9503 1.0180 1.0180 1.0427 1.0427 1.1817 1.1817 9.9802 9.9802 10.5120 10.5120 11.1025 11.1025 11.3901 11.3901 11.5681 11.5681 11.6857 11.6857 14.8328 14.8328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0801 0.5235 ( 5598 PWs) bands (ev): -21.9849 -21.9849 -21.0670 -21.0670 -20.9488 -20.9488 -19.6543 -19.6543 -19.6176 -19.6176 -19.5188 -19.5188 -19.4694 -19.4694 -19.4355 -19.4355 -19.4313 -19.4313 -8.6013 -8.6013 -6.7947 -6.7947 -6.6820 -6.6820 -4.5709 -4.5709 -4.3618 -4.3618 -3.2606 -3.2606 -3.1282 -3.1282 -3.1011 -3.1011 -2.9126 -2.9126 -2.8000 -2.8000 -2.7004 -2.7004 -1.0102 -1.0102 -0.9251 -0.9251 -0.6280 -0.6280 -0.3803 -0.3803 -0.3284 -0.3284 -0.2148 -0.2148 -0.1613 -0.1613 -0.0011 -0.0011 0.3489 0.3489 0.4020 0.4020 0.7254 0.7254 0.7944 0.7944 1.0077 1.0077 1.0277 1.0277 1.0524 1.0524 1.1884 1.1884 10.4342 10.4342 10.8569 10.8569 11.2247 11.2247 11.5050 11.5050 11.6237 11.6237 11.7985 11.7985 14.2009 14.2009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0801-0.6963 ( 5584 PWs) bands (ev): -21.9653 -21.9653 -21.0444 -21.0444 -21.0201 -21.0201 -19.6288 -19.6288 -19.5990 -19.5990 -19.5204 -19.5204 -19.4760 -19.4760 -19.4356 -19.4356 -19.4339 -19.4339 -8.6093 -8.6093 -6.8434 -6.8434 -6.6675 -6.6675 -4.5721 -4.5721 -4.2146 -4.2146 -3.3427 -3.3427 -3.2342 -3.2342 -3.1199 -3.1199 -2.8717 -2.8717 -2.7961 -2.7961 -2.6651 -2.6651 -0.9667 -0.9667 -0.8090 -0.8090 -0.6841 -0.6841 -0.4631 -0.4631 -0.3551 -0.3551 -0.1851 -0.1851 -0.1558 -0.1558 -0.0507 -0.0507 0.2940 0.2940 0.3852 0.3852 0.7739 0.7739 0.8965 0.8965 1.0057 1.0057 1.0227 1.0227 1.0459 1.0459 1.1758 1.1758 10.4274 10.4274 10.8325 10.8325 11.1922 11.1922 11.3614 11.3614 11.6120 11.6120 12.5958 12.5958 13.3420 13.3420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0801-0.3914 ( 5575 PWs) bands (ev): -22.0118 -22.0118 -21.0540 -21.0540 -20.9775 -20.9775 -19.6371 -19.6371 -19.5897 -19.5897 -19.5234 -19.5234 -19.4609 -19.4609 -19.4338 -19.4338 -19.4211 -19.4211 -8.5873 -8.5873 -6.8235 -6.8235 -6.5952 -6.5952 -4.6305 -4.6305 -4.2381 -4.2381 -3.3494 -3.3494 -3.1758 -3.1758 -3.1355 -3.1355 -2.9654 -2.9654 -2.8727 -2.8727 -2.8576 -2.8576 -0.8122 -0.8122 -0.7508 -0.7508 -0.5979 -0.5979 -0.5317 -0.5317 -0.4731 -0.4731 -0.2771 -0.2771 -0.0693 -0.0693 0.0632 0.0632 0.3754 0.3754 0.4679 0.4679 0.8416 0.8416 0.8838 0.8838 0.9195 0.9195 1.0008 1.0008 1.0403 1.0403 1.1663 1.1663 10.0467 10.0467 10.6498 10.6498 11.1982 11.1982 11.3245 11.3245 11.5787 11.5787 11.6472 11.6472 13.3402 13.3402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3698-0.1296 ( 5574 PWs) bands (ev): -22.0108 -22.0108 -21.0517 -21.0517 -20.9779 -20.9779 -19.6481 -19.6481 -19.5854 -19.5854 -19.5476 -19.5476 -19.4727 -19.4727 -19.4155 -19.4155 -19.4056 -19.4056 -8.5753 -8.5753 -6.7797 -6.7797 -6.6118 -6.6118 -4.5354 -4.5354 -4.2788 -4.2788 -3.3359 -3.3359 -3.1673 -3.1673 -3.0868 -3.0868 -2.9524 -2.9524 -2.8816 -2.8816 -2.8411 -2.8411 -0.8701 -0.8701 -0.8184 -0.8184 -0.6136 -0.6136 -0.4974 -0.4974 -0.4783 -0.4783 -0.2178 -0.2178 -0.0286 -0.0286 0.1258 0.1258 0.3709 0.3709 0.4487 0.4487 0.6857 0.6857 0.7753 0.7753 0.9184 0.9184 0.9471 0.9471 1.0760 1.0760 1.0982 1.0982 9.8635 9.8635 10.8385 10.8385 11.0794 11.0794 11.3755 11.3755 11.4662 11.4662 11.6292 11.6292 13.4050 13.4050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3698 0.1753 ( 5586 PWs) bands (ev): -22.0048 -22.0048 -21.0517 -21.0517 -20.9430 -20.9430 -19.6711 -19.6711 -19.5935 -19.5935 -19.5540 -19.5540 -19.4713 -19.4713 -19.4391 -19.4391 -19.4005 -19.4005 -8.5788 -8.5788 -6.7542 -6.7542 -6.6397 -6.6397 -4.5364 -4.5364 -4.3920 -4.3920 -3.1843 -3.1843 -3.1128 -3.1128 -3.0887 -3.0887 -2.9377 -2.9377 -2.8839 -2.8839 -2.7630 -2.7630 -1.0325 -1.0325 -0.9478 -0.9478 -0.6080 -0.6080 -0.3887 -0.3887 -0.3340 -0.3340 -0.1966 -0.1966 -0.0476 -0.0476 0.0554 0.0554 0.3771 0.3771 0.4184 0.4184 0.6371 0.6371 0.8178 0.8178 0.8587 0.8587 0.9726 0.9726 1.0231 1.0231 1.1295 1.1295 10.1353 10.1353 10.8410 10.8410 11.0434 11.0434 11.4116 11.4116 11.4673 11.4673 11.6598 11.6598 14.4741 14.4741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3698 0.4803 ( 5602 PWs) bands (ev): -21.9686 -21.9686 -21.0692 -21.0692 -20.9328 -20.9328 -19.6665 -19.6665 -19.5997 -19.5997 -19.5568 -19.5568 -19.4877 -19.4877 -19.4516 -19.4516 -19.4136 -19.4136 -8.5948 -8.5948 -6.7749 -6.7749 -6.6701 -6.6701 -4.5733 -4.5733 -4.3166 -4.3166 -3.2342 -3.2342 -3.1786 -3.1786 -2.9455 -2.9455 -2.8816 -2.8816 -2.7973 -2.7973 -2.6744 -2.6744 -1.0448 -1.0448 -0.9128 -0.9128 -0.6764 -0.6764 -0.4876 -0.4876 -0.3141 -0.3141 -0.2588 -0.2588 -0.0431 -0.0431 0.0143 0.0143 0.3262 0.3262 0.3752 0.3752 0.6725 0.6725 0.8241 0.8241 0.9165 0.9165 0.9505 0.9505 1.0155 1.0155 1.1396 1.1396 10.5037 10.5037 10.9421 10.9421 11.1181 11.1181 11.4378 11.4378 11.7265 11.7265 12.0973 12.0973 14.2878 14.2878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3698-0.7395 ( 5590 PWs) bands (ev): -21.9526 -21.9526 -21.0542 -21.0542 -20.9886 -20.9886 -19.6335 -19.6335 -19.5984 -19.5984 -19.5592 -19.5592 -19.4837 -19.4837 -19.4513 -19.4513 -19.4218 -19.4218 -8.6012 -8.6012 -6.8085 -6.8085 -6.6719 -6.6719 -4.4333 -4.4333 -4.3462 -4.3462 -3.2944 -3.2944 -3.1851 -3.1851 -2.9984 -2.9984 -2.8397 -2.8397 -2.8025 -2.8025 -2.6994 -2.6994 -1.0021 -1.0021 -0.8065 -0.8065 -0.7475 -0.7475 -0.4756 -0.4756 -0.3878 -0.3878 -0.2046 -0.2046 -0.0989 -0.0989 0.0416 0.0416 0.2929 0.2929 0.3222 0.3222 0.7486 0.7486 0.8525 0.8525 0.9029 0.9029 0.9625 0.9625 1.0210 1.0210 1.1218 1.1218 10.5061 10.5061 10.9645 10.9645 11.1341 11.1341 11.3632 11.3632 11.5376 11.5376 13.0949 13.0949 13.4026 13.4026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3698-0.4346 ( 5578 PWs) bands (ev): -21.9794 -21.9794 -21.0478 -21.0478 -21.0098 -21.0098 -19.6274 -19.6274 -19.5824 -19.5824 -19.5590 -19.5590 -19.4708 -19.4708 -19.4393 -19.4393 -19.4081 -19.4081 -8.5896 -8.5896 -6.8216 -6.8216 -6.6160 -6.6160 -4.5442 -4.5442 -4.1825 -4.1825 -3.4058 -3.4058 -3.1317 -3.1317 -3.0590 -3.0590 -2.9712 -2.9712 -2.8443 -2.8443 -2.7590 -2.7590 -0.8491 -0.8491 -0.7785 -0.7785 -0.7059 -0.7059 -0.5582 -0.5582 -0.4429 -0.4429 -0.1959 -0.1959 -0.0750 -0.0750 0.0694 0.0694 0.3485 0.3485 0.4058 0.4058 0.7632 0.7632 0.8355 0.8355 0.9107 0.9107 0.9243 0.9243 1.0378 1.0378 1.1096 1.1096 10.1743 10.1743 10.8819 10.8819 11.0627 11.0627 11.3205 11.3205 11.4157 11.4157 12.1817 12.1817 13.0659 13.0659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.7888 0.0432 ( 5579 PWs) bands (ev): -21.9620 -21.9620 -21.0674 -21.0674 -20.9929 -20.9929 -19.6517 -19.6517 -19.5963 -19.5963 -19.5611 -19.5611 -19.5052 -19.5052 -19.4038 -19.4038 -19.3992 -19.3992 -8.5800 -8.5800 -6.7658 -6.7658 -6.6620 -6.6620 -4.3884 -4.3884 -4.1794 -4.1794 -3.3582 -3.3582 -3.2093 -3.2093 -2.9917 -2.9917 -2.8740 -2.8740 -2.8067 -2.8067 -2.7135 -2.7135 -0.9755 -0.9755 -0.7831 -0.7831 -0.6822 -0.6822 -0.4935 -0.4935 -0.4346 -0.4346 -0.2469 -0.2469 -0.0903 -0.0903 0.1231 0.1231 0.2329 0.2329 0.3859 0.3859 0.5259 0.5259 0.7309 0.7309 0.8131 0.8131 0.9789 0.9789 1.0299 1.0299 1.0739 1.0739 10.0080 10.0080 10.5508 10.5508 11.3185 11.3185 11.4155 11.4155 11.5184 11.5184 12.6231 12.6231 13.3248 13.3248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.7888 0.3481 ( 5565 PWs) bands (ev): -21.9570 -21.9570 -21.0661 -21.0661 -20.9579 -20.9579 -19.6677 -19.6677 -19.5988 -19.5988 -19.5659 -19.5659 -19.5025 -19.5025 -19.4424 -19.4424 -19.3958 -19.3958 -8.5818 -8.5818 -6.7716 -6.7716 -6.6415 -6.6415 -4.4682 -4.4682 -4.1737 -4.1737 -3.2198 -3.2198 -3.1432 -3.1432 -2.9797 -2.9797 -2.9452 -2.9452 -2.8501 -2.8501 -2.6943 -2.6943 -0.9683 -0.9683 -0.8741 -0.8741 -0.5906 -0.5906 -0.5130 -0.5130 -0.3525 -0.3525 -0.2760 -0.2760 -0.1281 -0.1281 0.1162 0.1162 0.2357 0.2357 0.3530 0.3530 0.5975 0.5975 0.7230 0.7230 0.7634 0.7634 0.9359 0.9359 1.0040 1.0040 1.1061 1.1061 10.2638 10.2638 10.6614 10.6614 11.1343 11.1343 11.4105 11.4105 11.5960 11.5960 12.4852 12.4852 13.7698 13.7698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.7888 0.6531 ( 5591 PWs) bands (ev): -21.9425 -21.9425 -21.0490 -21.0490 -20.9331 -20.9331 -19.6518 -19.6518 -19.6141 -19.6141 -19.5847 -19.5847 -19.5139 -19.5139 -19.4752 -19.4752 -19.4125 -19.4125 -8.5860 -8.5860 -6.7737 -6.7737 -6.6279 -6.6279 -4.4759 -4.4759 -4.2614 -4.2614 -3.3168 -3.3168 -3.0333 -3.0333 -2.9322 -2.9322 -2.8738 -2.8738 -2.7489 -2.7489 -2.6417 -2.6417 -0.9573 -0.9573 -0.8696 -0.8696 -0.6957 -0.6957 -0.6001 -0.6001 -0.3776 -0.3776 -0.2524 -0.2524 -0.1836 -0.1836 0.1428 0.1428 0.2230 0.2230 0.3220 0.3220 0.6577 0.6577 0.7520 0.7520 0.7929 0.7929 0.9013 0.9013 0.9934 0.9934 1.0994 1.0994 10.5474 10.5474 10.6800 10.6800 11.2626 11.2626 11.5016 11.5016 11.7389 11.7389 12.9758 12.9758 14.3410 14.3410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.7888-0.5667 ( 5591 PWs) bands (ev): -21.9388 -21.9388 -21.0397 -21.0397 -20.9527 -20.9527 -19.6441 -19.6441 -19.6092 -19.6092 -19.5866 -19.5866 -19.5101 -19.5101 -19.4801 -19.4801 -19.4146 -19.4146 -8.5875 -8.5875 -6.7797 -6.7797 -6.6310 -6.6310 -4.4620 -4.4620 -4.2421 -4.2421 -3.3067 -3.3067 -3.0965 -3.0965 -2.9413 -2.9413 -2.8018 -2.8018 -2.7834 -2.7834 -2.6512 -2.6512 -0.9404 -0.9404 -0.7753 -0.7753 -0.7070 -0.7070 -0.6880 -0.6880 -0.3813 -0.3813 -0.2684 -0.2684 -0.2084 -0.2084 0.1804 0.1804 0.2302 0.2302 0.3148 0.3148 0.6889 0.6889 0.7295 0.7295 0.8059 0.8059 0.8816 0.8816 1.0168 1.0168 1.0820 1.0820 10.5523 10.5523 10.6849 10.6849 11.1914 11.1914 11.5552 11.5552 11.7144 11.7144 13.3495 13.3495 13.9934 13.9934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.7888-0.2617 ( 5577 PWs) bands (ev): -21.9509 -21.9509 -21.0475 -21.0475 -20.9935 -20.9935 -19.6367 -19.6367 -19.5999 -19.5999 -19.5835 -19.5835 -19.4997 -19.4997 -19.4440 -19.4440 -19.3974 -19.3974 -8.5837 -8.5837 -6.7705 -6.7705 -6.6576 -6.6576 -4.3800 -4.3800 -4.2262 -4.2262 -3.3101 -3.3101 -3.1829 -3.1829 -2.9551 -2.9551 -2.8989 -2.8989 -2.8051 -2.8051 -2.6757 -2.6757 -0.9337 -0.9337 -0.8059 -0.8059 -0.6603 -0.6603 -0.6257 -0.6257 -0.3988 -0.3988 -0.2690 -0.2690 -0.1267 -0.1267 0.1465 0.1465 0.2651 0.2651 0.3717 0.3717 0.5872 0.5872 0.7650 0.7650 0.7729 0.7729 0.8981 0.8981 1.0541 1.0541 1.0722 1.0722 10.2754 10.2754 10.6688 10.6688 11.0995 11.0995 11.3925 11.3925 11.5496 11.5496 13.1199 13.1199 13.5074 13.5074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4992-0.0000 ( 5577 PWs) bands (ev): -21.9825 -21.9825 -21.0605 -21.0605 -20.9510 -20.9510 -19.6464 -19.6464 -19.6446 -19.6446 -19.5608 -19.5608 -19.4956 -19.4956 -19.4052 -19.4052 -19.3969 -19.3969 -8.5723 -8.5723 -6.7127 -6.7127 -6.6814 -6.6814 -4.3742 -4.3742 -4.3015 -4.3015 -3.2966 -3.2966 -3.1741 -3.1741 -2.9908 -2.9908 -2.9727 -2.9727 -2.7588 -2.7588 -2.6819 -2.6819 -0.9955 -0.9955 -0.8633 -0.8633 -0.6993 -0.6993 -0.4409 -0.4409 -0.3555 -0.3555 -0.2699 -0.2699 -0.0788 -0.0788 0.0920 0.0920 0.2673 0.2673 0.4568 0.4568 0.5032 0.5032 0.7082 0.7082 0.7564 0.7564 0.9977 0.9977 1.0224 1.0224 1.0812 1.0812 9.9493 9.9493 10.6029 10.6029 11.3527 11.3527 11.4236 11.4236 11.4990 11.4990 11.8966 11.8966 14.0934 14.0934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4992 0.3049 ( 5584 PWs) bands (ev): -21.9676 -21.9676 -21.0503 -21.0503 -20.9508 -20.9508 -19.6550 -19.6550 -19.6098 -19.6098 -19.5837 -19.5837 -19.4959 -19.4959 -19.4479 -19.4479 -19.3951 -19.3951 -8.5774 -8.5774 -6.7477 -6.7477 -6.6489 -6.6489 -4.4528 -4.4528 -4.2356 -4.2356 -3.3004 -3.3004 -3.1694 -3.1694 -2.9727 -2.9727 -2.8911 -2.8911 -2.7785 -2.7785 -2.6545 -2.6545 -0.9902 -0.9902 -0.8105 -0.8105 -0.6471 -0.6471 -0.5580 -0.5580 -0.4084 -0.4084 -0.3006 -0.3006 -0.1623 -0.1623 0.1408 0.1408 0.2912 0.2912 0.4127 0.4127 0.5933 0.5933 0.7234 0.7234 0.7770 0.7770 0.8987 0.8987 1.0301 1.0301 1.1139 1.1139 10.2221 10.2221 10.6850 10.6850 11.0754 11.0754 11.4557 11.4557 11.6175 11.6175 12.2298 12.2298 13.8817 13.8817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4992 0.6099 ( 5588 PWs) bands (ev): -21.9432 -21.9432 -21.0288 -21.0288 -20.9548 -20.9548 -19.6436 -19.6436 -19.6140 -19.6140 -19.5788 -19.5788 -19.5040 -19.5040 -19.4934 -19.4934 -19.4161 -19.4161 -8.5864 -8.5864 -6.7850 -6.7850 -6.6211 -6.6211 -4.4599 -4.4599 -4.2219 -4.2219 -3.3137 -3.3137 -3.0662 -3.0662 -2.9332 -2.9332 -2.8778 -2.8778 -2.8042 -2.8042 -2.6730 -2.6730 -0.9020 -0.9020 -0.7129 -0.7129 -0.6609 -0.6609 -0.5411 -0.5411 -0.4634 -0.4634 -0.4063 -0.4063 -0.2340 -0.2340 0.1530 0.1530 0.2574 0.2574 0.2986 0.2986 0.7223 0.7223 0.7469 0.7469 0.7770 0.7770 0.8406 0.8406 1.0445 1.0445 1.1104 1.1104 10.5481 10.5481 10.7202 10.7202 11.1916 11.1916 11.5238 11.5238 11.6938 11.6938 13.0111 13.0111 14.1604 14.1604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4992-0.6099 ( 5588 PWs) bands (ev): -21.9432 -21.9432 -21.0288 -21.0288 -20.9548 -20.9548 -19.6436 -19.6436 -19.6140 -19.6140 -19.5788 -19.5788 -19.5040 -19.5040 -19.4934 -19.4934 -19.4161 -19.4161 -8.5864 -8.5864 -6.7850 -6.7850 -6.6211 -6.6211 -4.4599 -4.4599 -4.2219 -4.2219 -3.3137 -3.3137 -3.0662 -3.0662 -2.9332 -2.9332 -2.8778 -2.8778 -2.8042 -2.8042 -2.6730 -2.6730 -0.9020 -0.9020 -0.7129 -0.7129 -0.6609 -0.6609 -0.5411 -0.5411 -0.4634 -0.4634 -0.4063 -0.4063 -0.2340 -0.2340 0.1530 0.1530 0.2574 0.2574 0.2986 0.2986 0.7223 0.7223 0.7469 0.7469 0.7770 0.7770 0.8406 0.8406 1.0445 1.0445 1.1104 1.1104 10.5481 10.5481 10.7202 10.7202 11.1916 11.1916 11.5238 11.5238 11.6938 11.6938 13.0111 13.0111 14.1604 14.1604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4992-0.3049 ( 5584 PWs) bands (ev): -21.9676 -21.9676 -21.0503 -21.0503 -20.9508 -20.9508 -19.6550 -19.6550 -19.6098 -19.6098 -19.5837 -19.5837 -19.4959 -19.4959 -19.4479 -19.4479 -19.3951 -19.3951 -8.5774 -8.5774 -6.7477 -6.7477 -6.6489 -6.6489 -4.4528 -4.4528 -4.2356 -4.2356 -3.3004 -3.3004 -3.1694 -3.1694 -2.9727 -2.9727 -2.8911 -2.8911 -2.7785 -2.7785 -2.6545 -2.6545 -0.9902 -0.9902 -0.8105 -0.8105 -0.6471 -0.6471 -0.5580 -0.5580 -0.4084 -0.4084 -0.3006 -0.3006 -0.1623 -0.1623 0.1408 0.1408 0.2912 0.2912 0.4127 0.4127 0.5933 0.5933 0.7234 0.7234 0.7770 0.7770 0.8987 0.8987 1.0301 1.0301 1.1139 1.1139 10.2221 10.2221 10.6850 10.6850 11.0754 11.0754 11.4557 11.4557 11.6175 11.6175 12.2298 12.2298 13.8817 13.8817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4190-0.0864 ( 5583 PWs) bands (ev): -21.9746 -21.9746 -21.0725 -21.0725 -20.9565 -20.9565 -19.6780 -19.6780 -19.5992 -19.5992 -19.5557 -19.5557 -19.5029 -19.5029 -19.4047 -19.4047 -19.3977 -19.3977 -8.5760 -8.5760 -6.7669 -6.7669 -6.6358 -6.6358 -4.4432 -4.4432 -4.1878 -4.1878 -3.2878 -3.2878 -3.1574 -3.1574 -3.0209 -3.0209 -2.9096 -2.9096 -2.8405 -2.8405 -2.7304 -2.7304 -0.9829 -0.9829 -0.8336 -0.8336 -0.6072 -0.6072 -0.4259 -0.4259 -0.4053 -0.4053 -0.2993 -0.2993 -0.0662 -0.0662 0.0839 0.0839 0.2478 0.2478 0.3891 0.3891 0.5317 0.5317 0.7001 0.7001 0.7853 0.7853 0.9903 0.9903 1.0431 1.0431 1.0665 1.0665 9.9717 9.9717 10.5702 10.5702 11.3343 11.3343 11.4498 11.4498 11.6324 11.6324 11.9360 11.9360 13.6190 13.6190 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4190 0.2185 ( 5584 PWs) bands (ev): -21.9674 -21.9674 -21.0571 -21.0571 -20.9432 -20.9432 -19.6596 -19.6596 -19.6176 -19.6176 -19.5764 -19.5764 -19.4949 -19.4949 -19.4459 -19.4459 -19.3940 -19.3940 -8.5776 -8.5776 -6.7477 -6.7477 -6.6479 -6.6479 -4.4076 -4.4076 -4.3008 -4.3008 -3.2636 -3.2636 -3.1342 -3.1342 -3.0250 -3.0250 -2.9177 -2.9177 -2.7414 -2.7414 -2.6630 -2.6630 -1.0017 -1.0017 -0.8716 -0.8716 -0.6948 -0.6948 -0.4668 -0.4668 -0.3217 -0.3217 -0.2979 -0.2979 -0.1307 -0.1307 0.1143 0.1143 0.2468 0.2468 0.4033 0.4033 0.6019 0.6019 0.7060 0.7060 0.7514 0.7514 0.9344 0.9344 1.0142 1.0142 1.1075 1.1075 10.2345 10.2345 10.6480 10.6480 11.1808 11.1808 11.4405 11.4405 11.5815 11.5815 12.1750 12.1750 14.3231 14.3231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4190 0.5235 ( 5590 PWs) bands (ev): -21.9454 -21.9454 -21.0300 -21.0300 -20.9480 -20.9480 -19.6256 -19.6256 -19.6133 -19.6133 -19.6081 -19.6081 -19.5038 -19.5038 -19.4901 -19.4901 -19.4129 -19.4129 -8.5848 -8.5848 -6.7696 -6.7696 -6.6291 -6.6291 -4.4345 -4.4345 -4.3057 -4.3057 -3.3243 -3.3243 -3.1350 -3.1350 -2.9054 -2.9054 -2.8432 -2.8432 -2.7062 -2.7062 -2.6213 -2.6213 -0.9374 -0.9374 -0.8430 -0.8430 -0.7208 -0.7208 -0.5812 -0.5812 -0.3976 -0.3976 -0.3466 -0.3466 -0.2166 -0.2166 0.1652 0.1652 0.2570 0.2570 0.3539 0.3539 0.6767 0.6767 0.7447 0.7447 0.7993 0.7993 0.8643 0.8643 1.0162 1.0162 1.1091 1.1091 10.5395 10.5395 10.6653 10.6653 11.2166 11.2166 11.5720 11.5720 11.7358 11.7358 12.8669 12.8669 14.3749 14.3750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4190-0.6963 ( 5584 PWs) bands (ev): -21.9392 -21.9392 -21.0246 -21.0246 -20.9687 -20.9687 -19.6392 -19.6392 -19.6107 -19.6107 -19.5818 -19.5818 -19.4987 -19.4987 -19.4964 -19.4964 -19.4165 -19.4165 -8.5879 -8.5879 -6.7904 -6.7904 -6.6226 -6.6226 -4.4038 -4.4038 -4.2721 -4.2721 -3.3120 -3.3120 -3.0823 -3.0823 -2.9850 -2.9850 -2.8426 -2.8426 -2.7515 -2.7515 -2.6758 -2.6758 -0.8678 -0.8678 -0.7769 -0.7769 -0.6899 -0.6899 -0.5964 -0.5964 -0.4186 -0.4186 -0.3875 -0.3875 -0.2007 -0.2007 0.1714 0.1714 0.2578 0.2578 0.2906 0.2906 0.6973 0.6973 0.7452 0.7452 0.8112 0.8112 0.8551 0.8551 1.0132 1.0132 1.1065 1.1065 10.5552 10.5552 10.7035 10.7035 11.1953 11.1953 11.5367 11.5367 11.6777 11.6777 13.4070 13.4070 13.9835 13.9835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4190-0.3914 ( 5574 PWs) bands (ev): -21.9573 -21.9573 -21.0569 -21.0569 -20.9682 -20.9682 -19.6579 -19.6579 -19.6014 -19.6014 -19.5665 -19.5665 -19.5024 -19.5024 -19.4465 -19.4465 -19.3971 -19.3971 -8.5820 -8.5820 -6.7832 -6.7832 -6.6304 -6.6304 -4.4245 -4.4245 -4.1985 -4.1985 -3.3365 -3.3365 -3.0744 -3.0744 -3.0408 -3.0408 -2.8904 -2.8904 -2.7955 -2.7955 -2.7158 -2.7158 -0.9337 -0.9337 -0.7467 -0.7467 -0.7111 -0.7111 -0.5236 -0.5236 -0.3972 -0.3972 -0.3213 -0.3213 -0.1618 -0.1618 0.1419 0.1419 0.2716 0.2716 0.3606 0.3606 0.5982 0.5982 0.7278 0.7278 0.8023 0.8023 0.9119 0.9119 1.0153 1.0153 1.1097 1.1097 10.2488 10.2488 10.6770 10.6770 11.1434 11.1434 11.4231 11.4231 11.5284 11.5284 12.6205 12.6205 13.5420 13.5420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1294-0.1296 ( 5574 PWs) bands (ev): -22.0108 -22.0108 -21.0517 -21.0517 -20.9779 -20.9779 -19.6481 -19.6481 -19.5854 -19.5854 -19.5476 -19.5476 -19.4727 -19.4727 -19.4155 -19.4155 -19.4056 -19.4056 -8.5753 -8.5753 -6.7797 -6.7797 -6.6118 -6.6118 -4.5354 -4.5354 -4.2788 -4.2788 -3.3359 -3.3359 -3.1673 -3.1673 -3.0868 -3.0868 -2.9524 -2.9524 -2.8816 -2.8816 -2.8411 -2.8411 -0.8701 -0.8701 -0.8184 -0.8184 -0.6136 -0.6136 -0.4974 -0.4974 -0.4783 -0.4783 -0.2178 -0.2178 -0.0286 -0.0286 0.1258 0.1258 0.3709 0.3709 0.4487 0.4487 0.6857 0.6857 0.7753 0.7753 0.9184 0.9184 0.9471 0.9471 1.0760 1.0760 1.0982 1.0982 9.8635 9.8635 10.8385 10.8385 11.0794 11.0794 11.3755 11.3755 11.4662 11.4662 11.6292 11.6292 13.4050 13.4050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1294 0.1753 ( 5586 PWs) bands (ev): -22.0048 -22.0048 -21.0517 -21.0517 -20.9430 -20.9430 -19.6711 -19.6711 -19.5935 -19.5935 -19.5540 -19.5540 -19.4713 -19.4713 -19.4391 -19.4391 -19.4005 -19.4005 -8.5788 -8.5788 -6.7542 -6.7542 -6.6397 -6.6397 -4.5364 -4.5364 -4.3920 -4.3920 -3.1843 -3.1843 -3.1128 -3.1128 -3.0887 -3.0887 -2.9377 -2.9377 -2.8839 -2.8839 -2.7630 -2.7630 -1.0325 -1.0325 -0.9478 -0.9478 -0.6080 -0.6080 -0.3887 -0.3887 -0.3340 -0.3340 -0.1966 -0.1966 -0.0476 -0.0476 0.0554 0.0554 0.3771 0.3771 0.4184 0.4184 0.6371 0.6371 0.8178 0.8178 0.8587 0.8587 0.9726 0.9726 1.0231 1.0231 1.1295 1.1295 10.1353 10.1353 10.8410 10.8410 11.0434 11.0434 11.4116 11.4116 11.4673 11.4673 11.6598 11.6598 14.4741 14.4741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1294 0.4803 ( 5602 PWs) bands (ev): -21.9686 -21.9686 -21.0692 -21.0692 -20.9328 -20.9328 -19.6665 -19.6665 -19.5997 -19.5997 -19.5568 -19.5568 -19.4877 -19.4877 -19.4516 -19.4516 -19.4136 -19.4136 -8.5948 -8.5948 -6.7749 -6.7749 -6.6701 -6.6701 -4.5733 -4.5733 -4.3166 -4.3166 -3.2342 -3.2342 -3.1786 -3.1786 -2.9455 -2.9455 -2.8816 -2.8816 -2.7973 -2.7973 -2.6744 -2.6744 -1.0448 -1.0448 -0.9128 -0.9128 -0.6764 -0.6764 -0.4876 -0.4876 -0.3141 -0.3141 -0.2588 -0.2588 -0.0431 -0.0431 0.0143 0.0143 0.3262 0.3262 0.3752 0.3752 0.6725 0.6725 0.8241 0.8241 0.9165 0.9165 0.9505 0.9505 1.0155 1.0155 1.1396 1.1396 10.5037 10.5037 10.9421 10.9421 11.1181 11.1181 11.4378 11.4378 11.7265 11.7265 12.0973 12.0973 14.2878 14.2878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1294-0.7395 ( 5590 PWs) bands (ev): -21.9526 -21.9526 -21.0542 -21.0542 -20.9886 -20.9886 -19.6335 -19.6335 -19.5984 -19.5984 -19.5592 -19.5592 -19.4837 -19.4837 -19.4513 -19.4513 -19.4218 -19.4218 -8.6012 -8.6012 -6.8085 -6.8085 -6.6719 -6.6719 -4.4333 -4.4333 -4.3462 -4.3462 -3.2944 -3.2944 -3.1851 -3.1851 -2.9984 -2.9984 -2.8397 -2.8397 -2.8025 -2.8025 -2.6994 -2.6994 -1.0021 -1.0021 -0.8065 -0.8065 -0.7475 -0.7475 -0.4756 -0.4756 -0.3878 -0.3878 -0.2046 -0.2046 -0.0989 -0.0989 0.0416 0.0416 0.2929 0.2929 0.3222 0.3222 0.7486 0.7486 0.8525 0.8525 0.9029 0.9029 0.9625 0.9625 1.0210 1.0210 1.1218 1.1218 10.5061 10.5061 10.9645 10.9645 11.1341 11.1341 11.3632 11.3632 11.5376 11.5376 13.0949 13.0949 13.4026 13.4026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1294-0.4346 ( 5578 PWs) bands (ev): -21.9794 -21.9794 -21.0478 -21.0478 -21.0098 -21.0098 -19.6274 -19.6274 -19.5824 -19.5824 -19.5590 -19.5590 -19.4708 -19.4708 -19.4393 -19.4393 -19.4081 -19.4081 -8.5896 -8.5896 -6.8216 -6.8216 -6.6160 -6.6160 -4.5442 -4.5442 -4.1825 -4.1825 -3.4058 -3.4058 -3.1317 -3.1317 -3.0590 -3.0590 -2.9712 -2.9712 -2.8443 -2.8443 -2.7590 -2.7590 -0.8491 -0.8491 -0.7785 -0.7785 -0.7059 -0.7059 -0.5582 -0.5582 -0.4429 -0.4429 -0.1959 -0.1959 -0.0750 -0.0750 0.0694 0.0694 0.3485 0.3485 0.4058 0.4058 0.7632 0.7632 0.8355 0.8355 0.9107 0.9107 0.9243 0.9243 1.0378 1.0378 1.1096 1.1096 10.1743 10.1743 10.8819 10.8819 11.0627 11.0627 11.3205 11.3205 11.4157 11.4157 12.1817 12.1817 13.0659 13.0659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1603-0.1728 ( 5584 PWs) bands (ev): -22.0194 -22.0194 -21.0827 -21.0827 -20.9750 -20.9750 -19.6188 -19.6188 -19.5816 -19.5816 -19.5308 -19.5308 -19.4331 -19.4331 -19.4280 -19.4280 -19.4270 -19.4270 -8.5803 -8.5803 -6.8217 -6.8217 -6.5664 -6.5664 -4.7406 -4.7406 -4.0805 -4.0805 -3.4414 -3.4414 -3.2552 -3.2552 -3.0849 -3.0849 -3.0100 -3.0100 -2.9492 -2.9492 -2.7908 -2.7908 -0.7890 -0.7890 -0.7293 -0.7293 -0.6248 -0.6248 -0.6187 -0.6187 -0.5515 -0.5515 -0.1823 -0.1823 0.0237 0.0237 0.1099 0.1099 0.3970 0.3970 0.4986 0.4986 0.7885 0.7885 0.8330 0.8330 0.8867 0.8867 1.0619 1.0619 1.1014 1.1014 1.1282 1.1282 9.8412 9.8412 10.6766 10.6766 11.2942 11.2942 11.4144 11.4144 11.4927 11.4927 11.6016 11.6016 12.5102 12.5102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1603 0.1321 ( 5596 PWs) bands (ev): -22.0114 -22.0114 -21.0598 -21.0598 -20.9707 -20.9707 -19.6537 -19.6537 -19.5807 -19.5807 -19.5276 -19.5276 -19.4627 -19.4627 -19.4294 -19.4294 -19.4132 -19.4132 -8.5852 -8.5852 -6.7720 -6.7720 -6.6540 -6.6540 -4.5410 -4.5410 -4.4399 -4.4399 -3.2046 -3.2046 -3.1728 -3.1728 -3.1297 -3.1297 -2.9342 -2.9342 -2.8861 -2.8861 -2.7943 -2.7943 -0.9861 -0.9861 -0.9537 -0.9537 -0.6210 -0.6210 -0.4072 -0.4072 -0.3682 -0.3682 -0.2034 -0.2034 -0.0573 -0.0573 0.0806 0.0806 0.4042 0.4042 0.4808 0.4808 0.7313 0.7313 0.8070 0.8070 0.9447 0.9447 1.0385 1.0385 1.0628 1.0628 1.1511 1.1511 10.1201 10.1201 10.7484 10.7484 11.0137 11.0137 11.3831 11.3831 11.5713 11.5713 11.6825 11.6825 13.5761 13.5761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1603 0.4371 ( 5592 PWs) bands (ev): -21.9761 -21.9761 -21.0962 -21.0962 -20.9343 -20.9343 -19.6875 -19.6875 -19.5830 -19.5830 -19.5240 -19.5240 -19.4756 -19.4756 -19.4302 -19.4302 -19.4191 -19.4191 -8.6042 -8.6042 -6.8023 -6.8023 -6.6804 -6.6804 -4.6867 -4.6867 -4.2644 -4.2644 -3.1967 -3.1967 -3.0441 -3.0441 -2.9643 -2.9643 -2.9138 -2.9138 -2.8917 -2.8917 -2.8249 -2.8249 -1.1493 -1.1493 -0.9382 -0.9382 -0.5607 -0.5607 -0.3984 -0.3984 -0.2582 -0.2582 -0.2255 -0.2255 -0.1514 -0.1514 0.0628 0.0628 0.3147 0.3147 0.3824 0.3824 0.7612 0.7612 0.7768 0.7768 0.9810 0.9810 1.0093 1.0093 1.0607 1.0607 1.1695 1.1695 10.4794 10.4794 10.8233 10.8233 11.2285 11.2285 11.6335 11.6335 11.7646 11.7646 11.8471 11.8471 13.7249 13.7249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1603-0.7827 ( 5585 PWs) bands (ev): -21.9640 -21.9640 -21.0907 -21.0907 -20.9712 -20.9712 -19.6582 -19.6582 -19.5866 -19.5866 -19.5249 -19.5249 -19.4780 -19.4780 -19.4293 -19.4293 -19.4208 -19.4208 -8.6082 -8.6082 -6.8062 -6.8062 -6.7062 -6.7062 -4.5546 -4.5546 -4.3350 -4.3350 -3.2851 -3.2851 -3.1171 -3.1171 -3.0176 -3.0176 -2.8872 -2.8872 -2.8098 -2.8098 -2.7278 -2.7278 -1.1338 -1.1338 -0.8690 -0.8690 -0.7093 -0.7093 -0.4019 -0.4019 -0.2719 -0.2719 -0.1741 -0.1741 -0.1675 -0.1675 0.0339 0.0339 0.3075 0.3075 0.3743 0.3743 0.8076 0.8076 0.8277 0.8277 0.9759 0.9759 1.0071 1.0071 1.0551 1.0551 1.1635 1.1635 10.4773 10.4773 10.8025 10.8025 11.2205 11.2205 11.4924 11.4924 11.6441 11.6441 12.5976 12.5976 13.4744 13.4744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1603-0.4778 ( 5592 PWs) bands (ev): -21.9919 -21.9919 -21.0742 -21.0742 -21.0026 -21.0026 -19.6136 -19.6136 -19.5863 -19.5863 -19.5291 -19.5291 -19.4651 -19.4651 -19.4279 -19.4279 -19.4147 -19.4147 -8.5937 -8.5937 -6.8328 -6.8328 -6.6186 -6.6186 -4.6405 -4.6405 -4.1785 -4.1785 -3.4311 -3.4311 -3.1624 -3.1624 -3.1084 -3.1084 -2.9994 -2.9994 -2.8217 -2.8217 -2.7551 -2.7551 -0.9306 -0.9306 -0.8083 -0.8083 -0.6784 -0.6784 -0.5130 -0.5130 -0.4364 -0.4364 -0.1989 -0.1989 -0.0078 -0.0078 0.0436 0.0436 0.3704 0.3704 0.4525 0.4525 0.8408 0.8408 0.8538 0.8538 0.9221 0.9221 1.0307 1.0307 1.0647 1.0647 1.1362 1.1362 10.1480 10.1480 10.7368 10.7368 11.0644 11.0644 11.3343 11.3343 11.5999 11.5999 12.2575 12.2575 12.4198 12.4198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.9983-0.0000 ( 5556 PWs) bands (ev): -21.9909 -21.9909 -21.0669 -21.0669 -21.0091 -21.0091 -19.6171 -19.6171 -19.5815 -19.5815 -19.5517 -19.5517 -19.4732 -19.4732 -19.4156 -19.4156 -19.4054 -19.4054 -8.5827 -8.5827 -6.8093 -6.8093 -6.6104 -6.6104 -4.6099 -4.6099 -4.0596 -4.0596 -3.4627 -3.4627 -3.2599 -3.2599 -3.0001 -3.0001 -2.9747 -2.9747 -2.9249 -2.9249 -2.7278 -2.7278 -0.8264 -0.8264 -0.7390 -0.7390 -0.6740 -0.6740 -0.5863 -0.5863 -0.5792 -0.5792 -0.1248 -0.1248 0.0001 0.0001 0.0819 0.0819 0.3565 0.3565 0.4416 0.4416 0.7171 0.7171 0.7766 0.7766 0.9156 0.9156 0.9665 0.9665 1.0607 1.0607 1.1067 1.1067 9.9303 9.9303 10.9143 10.9143 11.0174 11.0174 11.3458 11.3458 11.4587 11.4587 12.2955 12.2955 12.3359 12.3359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.9983 0.3049 ( 5581 PWs) bands (ev): -21.9791 -21.9791 -21.0600 -21.0600 -20.9967 -20.9967 -19.6372 -19.6372 -19.5807 -19.5807 -19.5579 -19.5579 -19.4721 -19.4721 -19.4369 -19.4369 -19.4033 -19.4033 -8.5886 -8.5886 -6.7982 -6.7982 -6.6431 -6.6431 -4.5029 -4.5029 -4.2919 -4.2919 -3.2786 -3.2786 -3.1567 -3.1567 -3.0365 -3.0365 -2.9461 -2.9461 -2.8882 -2.8882 -2.7514 -2.7514 -0.9568 -0.9568 -0.9167 -0.9167 -0.6076 -0.6076 -0.4894 -0.4894 -0.4219 -0.4219 -0.1485 -0.1485 -0.0213 -0.0213 0.0436 0.0436 0.3496 0.3496 0.3904 0.3904 0.7077 0.7077 0.8201 0.8201 0.8898 0.8898 0.9548 0.9548 1.0571 1.0571 1.0929 1.0929 10.2072 10.2072 10.9149 10.9149 11.0016 11.0016 11.3324 11.3324 11.4390 11.4390 12.1237 12.1237 13.2521 13.2521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.9983 0.6099 ( 5592 PWs) bands (ev): -21.9580 -21.9580 -21.0832 -21.0832 -20.9418 -20.9418 -19.6714 -19.6714 -19.5825 -19.5825 -19.5595 -19.5595 -19.4898 -19.4898 -19.4439 -19.4439 -19.4145 -19.4145 -8.5987 -8.5987 -6.7880 -6.7880 -6.6749 -6.6749 -4.5863 -4.5863 -4.2719 -4.2719 -3.1945 -3.1945 -3.1338 -3.1338 -2.9322 -2.9322 -2.8961 -2.8961 -2.8362 -2.8362 -2.7315 -2.7315 -1.0907 -1.0907 -0.9058 -0.9058 -0.6282 -0.6282 -0.5181 -0.5181 -0.3062 -0.3062 -0.2079 -0.2079 -0.0558 -0.0558 0.0325 0.0325 0.3023 0.3023 0.3358 0.3358 0.7057 0.7057 0.8458 0.8458 0.8894 0.8894 0.9821 0.9821 0.9993 0.9993 1.1122 1.1122 10.5256 10.5256 10.9439 10.9439 11.0869 11.0869 11.4417 11.4417 11.6982 11.6982 12.4886 12.4886 13.8520 13.8520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.9983-0.6099 ( 5592 PWs) bands (ev): -21.9580 -21.9580 -21.0832 -21.0832 -20.9418 -20.9418 -19.6714 -19.6714 -19.5825 -19.5825 -19.5595 -19.5595 -19.4898 -19.4898 -19.4439 -19.4439 -19.4145 -19.4145 -8.5987 -8.5987 -6.7880 -6.7880 -6.6749 -6.6749 -4.5863 -4.5863 -4.2719 -4.2719 -3.1945 -3.1945 -3.1338 -3.1338 -2.9322 -2.9322 -2.8961 -2.8961 -2.8362 -2.8362 -2.7315 -2.7315 -1.0907 -1.0907 -0.9058 -0.9058 -0.6282 -0.6282 -0.5181 -0.5181 -0.3062 -0.3062 -0.2079 -0.2079 -0.0558 -0.0558 0.0325 0.0325 0.3023 0.3023 0.3358 0.3358 0.7057 0.7057 0.8458 0.8458 0.8894 0.8894 0.9821 0.9821 0.9993 0.9993 1.1122 1.1122 10.5256 10.5256 10.9439 10.9439 11.0869 11.0869 11.4417 11.4417 11.6982 11.6982 12.4886 12.4886 13.8520 13.8520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.9983-0.3049 ( 5581 PWs) bands (ev): -21.9791 -21.9791 -21.0600 -21.0600 -20.9967 -20.9967 -19.6372 -19.6372 -19.5807 -19.5807 -19.5579 -19.5579 -19.4721 -19.4721 -19.4369 -19.4369 -19.4033 -19.4033 -8.5886 -8.5886 -6.7982 -6.7982 -6.6431 -6.6431 -4.5029 -4.5029 -4.2919 -4.2919 -3.2786 -3.2786 -3.1567 -3.1567 -3.0365 -3.0365 -2.9461 -2.9461 -2.8882 -2.8882 -2.7514 -2.7514 -0.9568 -0.9568 -0.9167 -0.9167 -0.6076 -0.6076 -0.4894 -0.4894 -0.4219 -0.4219 -0.1485 -0.1485 -0.0213 -0.0213 0.0436 0.0436 0.3496 0.3496 0.3904 0.3904 0.7077 0.7077 0.8201 0.8201 0.8898 0.8898 0.9548 0.9548 1.0571 1.0571 1.0929 1.0929 10.2072 10.2072 10.9149 10.9149 11.0016 11.0016 11.3324 11.3324 11.4390 11.4390 12.1237 12.1237 13.2521 13.2521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.7087-0.0432 ( 5579 PWs) bands (ev): -21.9620 -21.9620 -21.0674 -21.0674 -20.9929 -20.9929 -19.6517 -19.6517 -19.5963 -19.5963 -19.5611 -19.5611 -19.5052 -19.5052 -19.4038 -19.4038 -19.3992 -19.3992 -8.5800 -8.5800 -6.7658 -6.7658 -6.6620 -6.6620 -4.3884 -4.3884 -4.1794 -4.1794 -3.3582 -3.3582 -3.2093 -3.2093 -2.9917 -2.9917 -2.8740 -2.8740 -2.8067 -2.8067 -2.7135 -2.7135 -0.9755 -0.9755 -0.7831 -0.7831 -0.6822 -0.6822 -0.4935 -0.4935 -0.4346 -0.4346 -0.2469 -0.2469 -0.0903 -0.0903 0.1231 0.1231 0.2329 0.2329 0.3859 0.3859 0.5259 0.5259 0.7309 0.7309 0.8131 0.8131 0.9789 0.9789 1.0299 1.0299 1.0739 1.0739 10.0080 10.0080 10.5508 10.5508 11.3185 11.3185 11.4155 11.4155 11.5184 11.5184 12.6231 12.6231 13.3248 13.3248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.7087 0.2617 ( 5577 PWs) bands (ev): -21.9509 -21.9509 -21.0475 -21.0475 -20.9935 -20.9935 -19.6367 -19.6367 -19.5999 -19.5999 -19.5835 -19.5835 -19.4997 -19.4997 -19.4440 -19.4440 -19.3974 -19.3974 -8.5837 -8.5837 -6.7705 -6.7705 -6.6576 -6.6576 -4.3800 -4.3800 -4.2262 -4.2262 -3.3101 -3.3101 -3.1829 -3.1829 -2.9551 -2.9551 -2.8989 -2.8989 -2.8051 -2.8051 -2.6757 -2.6757 -0.9337 -0.9337 -0.8059 -0.8059 -0.6603 -0.6603 -0.6257 -0.6257 -0.3988 -0.3988 -0.2690 -0.2690 -0.1267 -0.1267 0.1465 0.1465 0.2651 0.2651 0.3717 0.3717 0.5872 0.5872 0.7650 0.7650 0.7729 0.7729 0.8981 0.8981 1.0541 1.0541 1.0722 1.0722 10.2754 10.2754 10.6688 10.6688 11.0995 11.0995 11.3925 11.3925 11.5496 11.5496 13.1199 13.1199 13.5075 13.5076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.7087 0.5667 ( 5591 PWs) bands (ev): -21.9388 -21.9388 -21.0397 -21.0397 -20.9527 -20.9527 -19.6441 -19.6441 -19.6092 -19.6092 -19.5866 -19.5866 -19.5101 -19.5101 -19.4801 -19.4801 -19.4146 -19.4146 -8.5875 -8.5875 -6.7797 -6.7797 -6.6310 -6.6310 -4.4620 -4.4620 -4.2421 -4.2421 -3.3067 -3.3067 -3.0965 -3.0965 -2.9413 -2.9413 -2.8018 -2.8018 -2.7834 -2.7834 -2.6512 -2.6512 -0.9404 -0.9404 -0.7753 -0.7753 -0.7070 -0.7070 -0.6880 -0.6880 -0.3813 -0.3813 -0.2684 -0.2684 -0.2084 -0.2084 0.1804 0.1804 0.2302 0.2302 0.3148 0.3148 0.6889 0.6889 0.7295 0.7295 0.8059 0.8059 0.8816 0.8816 1.0168 1.0168 1.0820 1.0820 10.5523 10.5523 10.6849 10.6849 11.1914 11.1914 11.5552 11.5552 11.7144 11.7144 13.3495 13.3495 13.9934 13.9934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.7087-0.6531 ( 5591 PWs) bands (ev): -21.9425 -21.9425 -21.0490 -21.0490 -20.9331 -20.9331 -19.6518 -19.6518 -19.6141 -19.6141 -19.5847 -19.5847 -19.5139 -19.5139 -19.4752 -19.4752 -19.4125 -19.4125 -8.5860 -8.5860 -6.7737 -6.7737 -6.6279 -6.6279 -4.4759 -4.4759 -4.2614 -4.2614 -3.3168 -3.3168 -3.0333 -3.0333 -2.9322 -2.9322 -2.8738 -2.8738 -2.7489 -2.7489 -2.6417 -2.6417 -0.9573 -0.9573 -0.8696 -0.8696 -0.6957 -0.6957 -0.6001 -0.6001 -0.3776 -0.3776 -0.2524 -0.2524 -0.1836 -0.1836 0.1428 0.1428 0.2230 0.2230 0.3220 0.3220 0.6577 0.6577 0.7520 0.7520 0.7929 0.7929 0.9013 0.9013 0.9934 0.9934 1.0994 1.0994 10.5474 10.5474 10.6800 10.6800 11.2626 11.2626 11.5016 11.5016 11.7389 11.7389 12.9758 12.9758 14.3410 14.3410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.7087-0.3481 ( 5565 PWs) bands (ev): -21.9570 -21.9570 -21.0661 -21.0661 -20.9579 -20.9579 -19.6677 -19.6677 -19.5988 -19.5988 -19.5659 -19.5659 -19.5025 -19.5025 -19.4424 -19.4424 -19.3958 -19.3958 -8.5818 -8.5818 -6.7716 -6.7716 -6.6415 -6.6415 -4.4682 -4.4682 -4.1737 -4.1737 -3.2198 -3.2198 -3.1432 -3.1432 -2.9797 -2.9797 -2.9452 -2.9452 -2.8501 -2.8501 -2.6943 -2.6943 -0.9683 -0.9683 -0.8741 -0.8741 -0.5906 -0.5906 -0.5130 -0.5130 -0.3525 -0.3525 -0.2760 -0.2760 -0.1281 -0.1281 0.1162 0.1162 0.2357 0.2357 0.3530 0.3530 0.5975 0.5975 0.7230 0.7230 0.7634 0.7634 0.9359 0.9359 1.0040 1.0040 1.1061 1.1061 10.2638 10.2638 10.6614 10.6614 11.1343 11.1343 11.4105 11.4105 11.5960 11.5960 12.4852 12.4852 13.7698 13.7698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.7350 ev ! total energy = -466.42432921 Ry Harris-Foulkes estimate = -466.42432921 Ry estimated scf accuracy < 2.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -229.38843327 Ry hartree contribution = 155.67683089 Ry xc contribution = -103.57968413 Ry ewald contribution = -289.13304270 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file BaB2F8.save init_run : 5.44s CPU 5.58s WALL ( 1 calls) electrons : 172.64s CPU 174.54s WALL ( 1 calls) Called by init_run: wfcinit : 4.98s CPU 5.06s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 150.00s CPU 151.63s WALL ( 9 calls) sum_band : 21.91s CPU 22.14s WALL ( 9 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 10 calls) v_h : 0.00s CPU 0.01s WALL ( 10 calls) v_xc : 0.07s CPU 0.07s WALL ( 10 calls) newd : 0.63s CPU 0.65s WALL ( 10 calls) mix_rho : 0.04s CPU 0.04s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.34s CPU 0.39s WALL ( 1197 calls) cegterg : 147.28s CPU 148.58s WALL ( 567 calls) Called by sum_band: sum_band:bec : 1.32s CPU 1.41s WALL ( 567 calls) addusdens : 0.52s CPU 0.53s WALL ( 9 calls) Called by *egterg: h_psi : 105.62s CPU 106.62s WALL ( 2302 calls) s_psi : 4.16s CPU 4.21s WALL ( 2302 calls) g_psi : 0.11s CPU 0.17s WALL ( 1672 calls) cdiaghg : 27.90s CPU 28.20s WALL ( 2239 calls) cegterg:over : 5.31s CPU 5.27s WALL ( 1672 calls) cegterg:upda : 3.58s CPU 3.67s WALL ( 1672 calls) cegterg:last : 1.43s CPU 1.40s WALL ( 567 calls) cdiaghg:chol : 1.68s CPU 1.67s WALL ( 2239 calls) cdiaghg:inve : 1.20s CPU 1.14s WALL ( 2239 calls) cdiaghg:para : 2.13s CPU 2.14s WALL ( 4478 calls) Called by h_psi: h_psi:vloc : 95.74s CPU 96.55s WALL ( 2302 calls) h_psi:vnl : 9.56s CPU 9.73s WALL ( 2302 calls) add_vuspsi : 4.48s CPU 4.56s WALL ( 2302 calls) General routines calbec : 6.83s CPU 6.92s WALL ( 2869 calls) fft : 0.15s CPU 0.15s WALL ( 294 calls) ffts : 0.02s CPU 0.02s WALL ( 76 calls) fftw : 105.02s CPU 106.01s WALL ( 660580 calls) interpolate : 0.06s CPU 0.06s WALL ( 76 calls) Parallel routines fft_scatter : 29.92s CPU 30.36s WALL ( 660950 calls) PWSCF : 3m 4.88s CPU 3m 9.66s WALL This run was terminated on: 13:40:40 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=