Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:45:38 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 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 58 33 10 1251 547 101 Max 59 34 11 1253 562 104 Sum 2093 1211 395 45089 19943 3721 bravais-lattice index = 14 lattice parameter (alat) = 12.7965 a.u. unit-cell volume = 457.6844 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 12.796470 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.867948 celldm(5)= 0.867948 celldm(6)= 0.867948 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.867948 0.496656 0.000000 ) a(3) = ( 0.867948 0.230773 0.439785 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.747585 -1.056546 ) b(2) = ( 0.000000 2.013468 -1.056546 ) b(3) = ( 0.000000 0.000000 2.273839 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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. # 2 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Rb 9.00 85.46780 Rb( 1.00) Y 11.00 88.90590 Y( 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= 260 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.2842299), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.5684598), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.8526896), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -1.1369195), wk = 0.0019531 k( 6) = ( 0.0000000 0.2516835 -0.1320683), wk = 0.0039062 k( 7) = ( 0.0000000 0.2516835 0.1521616), wk = 0.0039062 k( 8) = ( 0.0000000 0.2516835 0.4363915), wk = 0.0039062 k( 9) = ( 0.0000000 0.2516835 0.7206213), wk = 0.0039062 k( 10) = ( 0.0000000 0.2516835 -1.2689878), wk = 0.0039062 k( 11) = ( 0.0000000 0.2516835 -0.9847579), wk = 0.0039062 k( 12) = ( 0.0000000 0.2516835 -0.7005281), wk = 0.0039062 k( 13) = ( 0.0000000 0.2516835 -0.4162982), wk = 0.0039062 k( 14) = ( 0.0000000 0.5033670 -0.2641366), wk = 0.0039062 k( 15) = ( 0.0000000 0.5033670 0.0200933), wk = 0.0039062 k( 16) = ( 0.0000000 0.5033670 0.3043232), wk = 0.0039062 k( 17) = ( 0.0000000 0.5033670 0.5885530), wk = 0.0039062 k( 18) = ( 0.0000000 0.5033670 -1.4010561), wk = 0.0039062 k( 19) = ( 0.0000000 0.5033670 -1.1168262), wk = 0.0039062 k( 20) = ( 0.0000000 0.5033670 -0.8325964), wk = 0.0039062 k( 21) = ( 0.0000000 0.5033670 -0.5483665), wk = 0.0039062 k( 22) = ( 0.0000000 0.7550505 -0.3962049), wk = 0.0039062 k( 23) = ( 0.0000000 0.7550505 -0.1119750), wk = 0.0039062 k( 24) = ( 0.0000000 0.7550505 0.1722549), wk = 0.0039062 k( 25) = ( 0.0000000 0.7550505 0.4564847), wk = 0.0039062 k( 26) = ( 0.0000000 0.7550505 -1.5331244), wk = 0.0039062 k( 27) = ( 0.0000000 0.7550505 -1.2488945), wk = 0.0039062 k( 28) = ( 0.0000000 0.7550505 -0.9646646), wk = 0.0039062 k( 29) = ( 0.0000000 0.7550505 -0.6804348), wk = 0.0039062 k( 30) = ( 0.0000000 -1.0067340 0.5282732), wk = 0.0019531 k( 31) = ( 0.0000000 -1.0067340 0.8125031), wk = 0.0039062 k( 32) = ( 0.0000000 -1.0067340 1.0967329), wk = 0.0039062 k( 33) = ( 0.0000000 -1.0067340 1.3809628), wk = 0.0039062 k( 34) = ( 0.0000000 -1.0067340 -0.6086463), wk = 0.0019531 k( 35) = ( 0.1250000 -0.2184481 -0.1320683), wk = 0.0039062 k( 36) = ( 0.1250000 -0.2184481 0.1521616), wk = 0.0039062 k( 37) = ( 0.1250000 -0.2184481 0.4363915), wk = 0.0039062 k( 38) = ( 0.1250000 -0.2184481 0.7206213), wk = 0.0039062 k( 39) = ( 0.1250000 -0.2184481 -1.2689878), wk = 0.0039062 k( 40) = ( 0.1250000 -0.2184481 -0.9847579), wk = 0.0039062 k( 41) = ( 0.1250000 -0.2184481 -0.7005281), wk = 0.0039062 k( 42) = ( 0.1250000 -0.2184481 -0.4162982), wk = 0.0039062 k( 43) = ( 0.1250000 0.0332354 -0.2641366), wk = 0.0039062 k( 44) = ( 0.1250000 0.0332354 0.0200933), wk = 0.0039062 k( 45) = ( 0.1250000 0.0332354 0.3043232), wk = 0.0039062 k( 46) = ( 0.1250000 0.0332354 0.5885530), wk = 0.0039062 k( 47) = ( 0.1250000 0.0332354 -1.4010561), wk = 0.0039062 k( 48) = ( 0.1250000 0.0332354 -1.1168262), wk = 0.0039062 k( 49) = ( 0.1250000 0.0332354 -0.8325964), wk = 0.0039062 k( 50) = ( 0.1250000 0.0332354 -0.5483665), wk = 0.0039062 k( 51) = ( 0.1250000 0.2849189 -0.3962049), wk = 0.0039062 k( 52) = ( 0.1250000 0.2849189 -0.1119750), wk = 0.0039062 k( 53) = ( 0.1250000 0.2849189 0.1722549), wk = 0.0039062 k( 54) = ( 0.1250000 0.2849189 0.4564847), wk = 0.0039062 k( 55) = ( 0.1250000 0.2849189 -1.5331244), wk = 0.0039062 k( 56) = ( 0.1250000 0.2849189 -1.2488945), wk = 0.0039062 k( 57) = ( 0.1250000 0.2849189 -0.9646646), wk = 0.0039062 k( 58) = ( 0.1250000 0.2849189 -0.6804348), wk = 0.0039062 k( 59) = ( 0.1250000 0.5366024 -0.5282732), wk = 0.0039062 k( 60) = ( 0.1250000 0.5366024 -0.2440433), wk = 0.0039062 k( 61) = ( 0.1250000 0.5366024 0.0401866), wk = 0.0039062 k( 62) = ( 0.1250000 0.5366024 0.3244164), wk = 0.0039062 k( 63) = ( 0.1250000 0.5366024 -1.6651927), wk = 0.0039062 k( 64) = ( 0.1250000 0.5366024 -1.3809628), wk = 0.0039062 k( 65) = ( 0.1250000 0.5366024 -1.0967329), wk = 0.0039062 k( 66) = ( 0.1250000 0.5366024 -0.8125031), wk = 0.0039062 k( 67) = ( 0.1250000 -1.2251822 0.3962049), wk = 0.0039062 k( 68) = ( 0.1250000 -1.2251822 0.6804348), wk = 0.0039062 k( 69) = ( 0.1250000 -1.2251822 0.9646646), wk = 0.0039062 k( 70) = ( 0.1250000 -1.2251822 1.2488945), wk = 0.0039062 k( 71) = ( 0.1250000 -1.2251822 -0.7407146), wk = 0.0039062 k( 72) = ( 0.1250000 -1.2251822 -0.4564847), wk = 0.0039062 k( 73) = ( 0.1250000 -1.2251822 -0.1722549), wk = 0.0039062 k( 74) = ( 0.1250000 -1.2251822 0.1119750), wk = 0.0039062 k( 75) = ( 0.1250000 -0.9734986 0.2641366), wk = 0.0039062 k( 76) = ( 0.1250000 -0.9734986 0.5483665), wk = 0.0039062 k( 77) = ( 0.1250000 -0.9734986 0.8325964), wk = 0.0039062 k( 78) = ( 0.1250000 -0.9734986 1.1168262), wk = 0.0039062 k( 79) = ( 0.1250000 -0.9734986 -0.8727829), wk = 0.0039062 k( 80) = ( 0.1250000 -0.9734986 -0.5885530), wk = 0.0039062 k( 81) = ( 0.1250000 -0.9734986 -0.3043232), wk = 0.0039062 k( 82) = ( 0.1250000 -0.9734986 -0.0200933), wk = 0.0039062 k( 83) = ( 0.1250000 -0.7218151 0.1320683), wk = 0.0039062 k( 84) = ( 0.1250000 -0.7218151 0.4162982), wk = 0.0039062 k( 85) = ( 0.1250000 -0.7218151 0.7005281), wk = 0.0039062 k( 86) = ( 0.1250000 -0.7218151 0.9847579), wk = 0.0039062 k( 87) = ( 0.1250000 -0.7218151 -1.0048512), wk = 0.0039062 k( 88) = ( 0.1250000 -0.7218151 -0.7206213), wk = 0.0039062 k( 89) = ( 0.1250000 -0.7218151 -0.4363915), wk = 0.0039062 k( 90) = ( 0.1250000 -0.7218151 -0.1521616), wk = 0.0039062 k( 91) = ( 0.1250000 -0.4701316 0.0000000), wk = 0.0039062 k( 92) = ( 0.1250000 -0.4701316 0.2842299), wk = 0.0039062 k( 93) = ( 0.1250000 -0.4701316 0.5684598), wk = 0.0039062 k( 94) = ( 0.1250000 -0.4701316 0.8526896), wk = 0.0039062 k( 95) = ( 0.1250000 -0.4701316 -1.1369195), wk = 0.0039062 k( 96) = ( 0.1250000 -0.4701316 -0.8526896), wk = 0.0039062 k( 97) = ( 0.1250000 -0.4701316 -0.5684598), wk = 0.0039062 k( 98) = ( 0.1250000 -0.4701316 -0.2842299), wk = 0.0039062 k( 99) = ( 0.2500000 -0.4368963 -0.2641366), wk = 0.0039062 k( 100) = ( 0.2500000 -0.4368963 0.0200933), wk = 0.0039062 k( 101) = ( 0.2500000 -0.4368963 0.3043232), wk = 0.0039062 k( 102) = ( 0.2500000 -0.4368963 0.5885530), wk = 0.0039062 k( 103) = ( 0.2500000 -0.4368963 -1.4010561), wk = 0.0039062 k( 104) = ( 0.2500000 -0.4368963 -1.1168262), wk = 0.0039062 k( 105) = ( 0.2500000 -0.4368963 -0.8325964), wk = 0.0039062 k( 106) = ( 0.2500000 -0.4368963 -0.5483665), wk = 0.0039062 k( 107) = ( 0.2500000 -0.1852128 -0.3962049), wk = 0.0039062 k( 108) = ( 0.2500000 -0.1852128 -0.1119750), wk = 0.0039062 k( 109) = ( 0.2500000 -0.1852128 0.1722549), wk = 0.0039062 k( 110) = ( 0.2500000 -0.1852128 0.4564847), wk = 0.0039062 k( 111) = ( 0.2500000 -0.1852128 -1.5331244), wk = 0.0039062 k( 112) = ( 0.2500000 -0.1852128 -1.2488945), wk = 0.0039062 k( 113) = ( 0.2500000 -0.1852128 -0.9646646), wk = 0.0039062 k( 114) = ( 0.2500000 -0.1852128 -0.6804348), wk = 0.0039062 k( 115) = ( 0.2500000 0.0664707 -0.5282732), wk = 0.0039062 k( 116) = ( 0.2500000 0.0664707 -0.2440433), wk = 0.0039062 k( 117) = ( 0.2500000 0.0664707 0.0401866), wk = 0.0039062 k( 118) = ( 0.2500000 0.0664707 0.3244164), wk = 0.0039062 k( 119) = ( 0.2500000 0.0664707 -1.6651927), wk = 0.0039062 k( 120) = ( 0.2500000 0.0664707 -1.3809628), wk = 0.0039062 k( 121) = ( 0.2500000 0.0664707 -1.0967329), wk = 0.0039062 k( 122) = ( 0.2500000 0.0664707 -0.8125031), wk = 0.0039062 k( 123) = ( 0.2500000 0.3181542 -0.6603415), wk = 0.0039062 k( 124) = ( 0.2500000 0.3181542 -0.3761116), wk = 0.0039062 k( 125) = ( 0.2500000 0.3181542 -0.0918817), wk = 0.0039062 k( 126) = ( 0.2500000 0.3181542 0.1923481), wk = 0.0039062 k( 127) = ( 0.2500000 0.3181542 -1.7972610), wk = 0.0039062 k( 128) = ( 0.2500000 0.3181542 -1.5130311), wk = 0.0039062 k( 129) = ( 0.2500000 0.3181542 -1.2288012), wk = 0.0039062 k( 130) = ( 0.2500000 0.3181542 -0.9445714), wk = 0.0039062 k( 131) = ( 0.2500000 -1.4436303 0.2641366), wk = 0.0039062 k( 132) = ( 0.2500000 -1.4436303 0.5483665), wk = 0.0039062 k( 133) = ( 0.2500000 -1.4436303 0.8325964), wk = 0.0039062 k( 134) = ( 0.2500000 -1.4436303 1.1168262), wk = 0.0039062 k( 135) = ( 0.2500000 -1.4436303 -0.8727829), wk = 0.0039062 k( 136) = ( 0.2500000 -1.4436303 -0.5885530), wk = 0.0039062 k( 137) = ( 0.2500000 -1.4436303 -0.3043232), wk = 0.0039062 k( 138) = ( 0.2500000 -1.4436303 -0.0200933), wk = 0.0039062 k( 139) = ( 0.2500000 -1.1919468 0.1320683), wk = 0.0039062 k( 140) = ( 0.2500000 -1.1919468 0.4162982), wk = 0.0039062 k( 141) = ( 0.2500000 -1.1919468 0.7005281), wk = 0.0039062 k( 142) = ( 0.2500000 -1.1919468 0.9847579), wk = 0.0039062 k( 143) = ( 0.2500000 -1.1919468 -1.0048512), wk = 0.0039062 k( 144) = ( 0.2500000 -1.1919468 -0.7206213), wk = 0.0039062 k( 145) = ( 0.2500000 -1.1919468 -0.4363915), wk = 0.0039062 k( 146) = ( 0.2500000 -1.1919468 -0.1521616), wk = 0.0039062 k( 147) = ( 0.2500000 -0.9402633 0.0000000), wk = 0.0039062 k( 148) = ( 0.2500000 -0.9402633 0.2842299), wk = 0.0039062 k( 149) = ( 0.2500000 -0.9402633 0.5684598), wk = 0.0039062 k( 150) = ( 0.2500000 -0.9402633 0.8526896), wk = 0.0039062 k( 151) = ( 0.2500000 -0.9402633 -1.1369195), wk = 0.0039062 k( 152) = ( 0.2500000 -0.9402633 -0.8526896), wk = 0.0039062 k( 153) = ( 0.2500000 -0.9402633 -0.5684598), wk = 0.0039062 k( 154) = ( 0.2500000 -0.9402633 -0.2842299), wk = 0.0039062 k( 155) = ( 0.2500000 -0.6885798 -0.1320683), wk = 0.0039062 k( 156) = ( 0.2500000 -0.6885798 0.1521616), wk = 0.0039062 k( 157) = ( 0.2500000 -0.6885798 0.4363915), wk = 0.0039062 k( 158) = ( 0.2500000 -0.6885798 0.7206213), wk = 0.0039062 k( 159) = ( 0.2500000 -0.6885798 -1.2689878), wk = 0.0039062 k( 160) = ( 0.2500000 -0.6885798 -0.9847579), wk = 0.0039062 k( 161) = ( 0.2500000 -0.6885798 -0.7005281), wk = 0.0039062 k( 162) = ( 0.2500000 -0.6885798 -0.4162982), wk = 0.0039062 k( 163) = ( 0.3750000 -0.6553444 -0.3962049), wk = 0.0039062 k( 164) = ( 0.3750000 -0.6553444 -0.1119750), wk = 0.0039062 k( 165) = ( 0.3750000 -0.6553444 0.1722549), wk = 0.0039062 k( 166) = ( 0.3750000 -0.6553444 0.4564847), wk = 0.0039062 k( 167) = ( 0.3750000 -0.6553444 -1.5331244), wk = 0.0039062 k( 168) = ( 0.3750000 -0.6553444 -1.2488945), wk = 0.0039062 k( 169) = ( 0.3750000 -0.6553444 -0.9646646), wk = 0.0039062 k( 170) = ( 0.3750000 -0.6553444 -0.6804348), wk = 0.0039062 k( 171) = ( 0.3750000 -0.4036609 -0.5282732), wk = 0.0039062 k( 172) = ( 0.3750000 -0.4036609 -0.2440433), wk = 0.0039062 k( 173) = ( 0.3750000 -0.4036609 0.0401866), wk = 0.0039062 k( 174) = ( 0.3750000 -0.4036609 0.3244164), wk = 0.0039062 k( 175) = ( 0.3750000 -0.4036609 -1.6651927), wk = 0.0039062 k( 176) = ( 0.3750000 -0.4036609 -1.3809628), wk = 0.0039062 k( 177) = ( 0.3750000 -0.4036609 -1.0967329), wk = 0.0039062 k( 178) = ( 0.3750000 -0.4036609 -0.8125031), wk = 0.0039062 k( 179) = ( 0.3750000 -0.1519774 -0.6603415), wk = 0.0039062 k( 180) = ( 0.3750000 -0.1519774 -0.3761116), wk = 0.0039062 k( 181) = ( 0.3750000 -0.1519774 -0.0918817), wk = 0.0039062 k( 182) = ( 0.3750000 -0.1519774 0.1923481), wk = 0.0039062 k( 183) = ( 0.3750000 -0.1519774 -1.7972610), wk = 0.0039062 k( 184) = ( 0.3750000 -0.1519774 -1.5130311), wk = 0.0039062 k( 185) = ( 0.3750000 -0.1519774 -1.2288012), wk = 0.0039062 k( 186) = ( 0.3750000 -0.1519774 -0.9445714), wk = 0.0039062 k( 187) = ( 0.3750000 0.0997061 -0.7924098), wk = 0.0039062 k( 188) = ( 0.3750000 0.0997061 -0.5081799), wk = 0.0039062 k( 189) = ( 0.3750000 0.0997061 -0.2239500), wk = 0.0039062 k( 190) = ( 0.3750000 0.0997061 0.0602798), wk = 0.0039062 k( 191) = ( 0.3750000 0.0997061 -1.9293293), wk = 0.0039062 k( 192) = ( 0.3750000 0.0997061 -1.6450994), wk = 0.0039062 k( 193) = ( 0.3750000 0.0997061 -1.3608695), wk = 0.0039062 k( 194) = ( 0.3750000 0.0997061 -1.0766397), wk = 0.0039062 k( 195) = ( 0.3750000 -1.6620784 0.1320683), wk = 0.0039062 k( 196) = ( 0.3750000 -1.6620784 0.4162982), wk = 0.0039062 k( 197) = ( 0.3750000 -1.6620784 0.7005281), wk = 0.0039062 k( 198) = ( 0.3750000 -1.6620784 0.9847579), wk = 0.0039062 k( 199) = ( 0.3750000 -1.6620784 -1.0048512), wk = 0.0039062 k( 200) = ( 0.3750000 -1.6620784 -0.7206213), wk = 0.0039062 k( 201) = ( 0.3750000 -1.6620784 -0.4363915), wk = 0.0039062 k( 202) = ( 0.3750000 -1.6620784 -0.1521616), wk = 0.0039062 k( 203) = ( 0.3750000 -1.4103949 0.0000000), wk = 0.0039062 k( 204) = ( 0.3750000 -1.4103949 0.2842299), wk = 0.0039062 k( 205) = ( 0.3750000 -1.4103949 0.5684598), wk = 0.0039062 k( 206) = ( 0.3750000 -1.4103949 0.8526896), wk = 0.0039062 k( 207) = ( 0.3750000 -1.4103949 -1.1369195), wk = 0.0039062 k( 208) = ( 0.3750000 -1.4103949 -0.8526896), wk = 0.0039062 k( 209) = ( 0.3750000 -1.4103949 -0.5684598), wk = 0.0039062 k( 210) = ( 0.3750000 -1.4103949 -0.2842299), wk = 0.0039062 k( 211) = ( 0.3750000 -1.1587114 -0.1320683), wk = 0.0039062 k( 212) = ( 0.3750000 -1.1587114 0.1521616), wk = 0.0039062 k( 213) = ( 0.3750000 -1.1587114 0.4363915), wk = 0.0039062 k( 214) = ( 0.3750000 -1.1587114 0.7206213), wk = 0.0039062 k( 215) = ( 0.3750000 -1.1587114 -1.2689878), wk = 0.0039062 k( 216) = ( 0.3750000 -1.1587114 -0.9847579), wk = 0.0039062 k( 217) = ( 0.3750000 -1.1587114 -0.7005281), wk = 0.0039062 k( 218) = ( 0.3750000 -1.1587114 -0.4162982), wk = 0.0039062 k( 219) = ( 0.3750000 -0.9070279 -0.2641366), wk = 0.0039062 k( 220) = ( 0.3750000 -0.9070279 0.0200933), wk = 0.0039062 k( 221) = ( 0.3750000 -0.9070279 0.3043232), wk = 0.0039062 k( 222) = ( 0.3750000 -0.9070279 0.5885530), wk = 0.0039062 k( 223) = ( 0.3750000 -0.9070279 -1.4010561), wk = 0.0039062 k( 224) = ( 0.3750000 -0.9070279 -1.1168262), wk = 0.0039062 k( 225) = ( 0.3750000 -0.9070279 -0.8325964), wk = 0.0039062 k( 226) = ( 0.3750000 -0.9070279 -0.5483665), wk = 0.0039062 k( 227) = ( -0.5000000 0.8737925 0.5282732), wk = 0.0019531 k( 228) = ( -0.5000000 0.8737925 0.8125031), wk = 0.0039062 k( 229) = ( -0.5000000 0.8737925 1.0967329), wk = 0.0039062 k( 230) = ( -0.5000000 0.8737925 1.3809628), wk = 0.0039062 k( 231) = ( -0.5000000 0.8737925 -0.6086463), wk = 0.0019531 k( 232) = ( -0.5000000 1.1254760 0.3962049), wk = 0.0039062 k( 233) = ( -0.5000000 1.1254760 0.6804348), wk = 0.0039062 k( 234) = ( -0.5000000 1.1254760 0.9646646), wk = 0.0039062 k( 235) = ( -0.5000000 1.1254760 1.2488945), wk = 0.0039062 k( 236) = ( -0.5000000 1.1254760 -0.7407146), wk = 0.0039062 k( 237) = ( -0.5000000 1.1254760 -0.4564847), wk = 0.0039062 k( 238) = ( -0.5000000 1.1254760 -0.1722549), wk = 0.0039062 k( 239) = ( -0.5000000 1.1254760 0.1119750), wk = 0.0039062 k( 240) = ( -0.5000000 1.3771595 0.2641366), wk = 0.0039062 k( 241) = ( -0.5000000 1.3771595 0.5483665), wk = 0.0039062 k( 242) = ( -0.5000000 1.3771595 0.8325964), wk = 0.0039062 k( 243) = ( -0.5000000 1.3771595 1.1168262), wk = 0.0039062 k( 244) = ( -0.5000000 1.3771595 -0.8727829), wk = 0.0039062 k( 245) = ( -0.5000000 1.3771595 -0.5885530), wk = 0.0039062 k( 246) = ( -0.5000000 1.3771595 -0.3043232), wk = 0.0039062 k( 247) = ( -0.5000000 1.3771595 -0.0200933), wk = 0.0039062 k( 248) = ( -0.5000000 1.6288430 0.1320683), wk = 0.0039062 k( 249) = ( -0.5000000 1.6288430 0.4162982), wk = 0.0039062 k( 250) = ( -0.5000000 1.6288430 0.7005281), wk = 0.0039062 k( 251) = ( -0.5000000 1.6288430 0.9847579), wk = 0.0039062 k( 252) = ( -0.5000000 1.6288430 -1.0048512), wk = 0.0039062 k( 253) = ( -0.5000000 1.6288430 -0.7206213), wk = 0.0039062 k( 254) = ( -0.5000000 1.6288430 -0.4363915), wk = 0.0039062 k( 255) = ( -0.5000000 1.6288430 -0.1521616), wk = 0.0039062 k( 256) = ( -0.5000000 -0.1329415 1.0565464), wk = 0.0019531 k( 257) = ( -0.5000000 -0.1329415 1.3407763), wk = 0.0039062 k( 258) = ( -0.5000000 -0.1329415 1.6250061), wk = 0.0039062 k( 259) = ( -0.5000000 -0.1329415 1.9092360), wk = 0.0039062 k( 260) = ( -0.5000000 -0.1329415 -0.0803731), wk = 0.0019531 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0019531 k( 6) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0039062 k( 7) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0039062 k( 8) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0039062 k( 9) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0039062 k( 10) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0039062 k( 11) = ( 0.0000000 0.1250000 -0.3750000), wk = 0.0039062 k( 12) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0039062 k( 13) = ( 0.0000000 0.1250000 -0.1250000), wk = 0.0039062 k( 14) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0039062 k( 15) = ( 0.0000000 0.2500000 0.1250000), wk = 0.0039062 k( 16) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0039062 k( 17) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0039062 k( 18) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0039062 k( 19) = ( 0.0000000 0.2500000 -0.3750000), wk = 0.0039062 k( 20) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0039062 k( 21) = ( 0.0000000 0.2500000 -0.1250000), wk = 0.0039062 k( 22) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0039062 k( 23) = ( 0.0000000 0.3750000 0.1250000), wk = 0.0039062 k( 24) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0039062 k( 25) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0039062 k( 26) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0039062 k( 27) = ( 0.0000000 0.3750000 -0.3750000), wk = 0.0039062 k( 28) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0039062 k( 29) = ( 0.0000000 0.3750000 -0.1250000), wk = 0.0039062 k( 30) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0019531 k( 31) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0039062 k( 32) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0039062 k( 33) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0039062 k( 34) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0019531 k( 35) = ( 0.1250000 0.0000000 -0.0000000), wk = 0.0039062 k( 36) = ( 0.1250000 0.0000000 0.1250000), wk = 0.0039062 k( 37) = ( 0.1250000 0.0000000 0.2500000), wk = 0.0039062 k( 38) = ( 0.1250000 0.0000000 0.3750000), wk = 0.0039062 k( 39) = ( 0.1250000 0.0000000 -0.5000000), wk = 0.0039062 k( 40) = ( 0.1250000 0.0000000 -0.3750000), wk = 0.0039062 k( 41) = ( 0.1250000 0.0000000 -0.2500000), wk = 0.0039062 k( 42) = ( 0.1250000 0.0000000 -0.1250000), wk = 0.0039062 k( 43) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0039062 k( 44) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0039062 k( 45) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0039062 k( 46) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0039062 k( 47) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0039062 k( 48) = ( 0.1250000 0.1250000 -0.3750000), wk = 0.0039062 k( 49) = ( 0.1250000 0.1250000 -0.2500000), wk = 0.0039062 k( 50) = ( 0.1250000 0.1250000 -0.1250000), wk = 0.0039062 k( 51) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0039062 k( 52) = ( 0.1250000 0.2500000 0.1250000), wk = 0.0039062 k( 53) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0039062 k( 54) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0039062 k( 55) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0039062 k( 56) = ( 0.1250000 0.2500000 -0.3750000), wk = 0.0039062 k( 57) = ( 0.1250000 0.2500000 -0.2500000), wk = 0.0039062 k( 58) = ( 0.1250000 0.2500000 -0.1250000), wk = 0.0039062 k( 59) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0039062 k( 60) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0039062 k( 61) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0039062 k( 62) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0039062 k( 63) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0039062 k( 64) = ( 0.1250000 0.3750000 -0.3750000), wk = 0.0039062 k( 65) = ( 0.1250000 0.3750000 -0.2500000), wk = 0.0039062 k( 66) = ( 0.1250000 0.3750000 -0.1250000), wk = 0.0039062 k( 67) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0039062 k( 68) = ( 0.1250000 -0.5000000 0.1250000), wk = 0.0039062 k( 69) = ( 0.1250000 -0.5000000 0.2500000), wk = 0.0039062 k( 70) = ( 0.1250000 -0.5000000 0.3750000), wk = 0.0039062 k( 71) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0039062 k( 72) = ( 0.1250000 -0.5000000 -0.3750000), wk = 0.0039062 k( 73) = ( 0.1250000 -0.5000000 -0.2500000), wk = 0.0039062 k( 74) = ( 0.1250000 -0.5000000 -0.1250000), wk = 0.0039062 k( 75) = ( 0.1250000 -0.3750000 0.0000000), wk = 0.0039062 k( 76) = ( 0.1250000 -0.3750000 0.1250000), wk = 0.0039062 k( 77) = ( 0.1250000 -0.3750000 0.2500000), wk = 0.0039062 k( 78) = ( 0.1250000 -0.3750000 0.3750000), wk = 0.0039062 k( 79) = ( 0.1250000 -0.3750000 -0.5000000), wk = 0.0039062 k( 80) = ( 0.1250000 -0.3750000 -0.3750000), wk = 0.0039062 k( 81) = ( 0.1250000 -0.3750000 -0.2500000), wk = 0.0039062 k( 82) = ( 0.1250000 -0.3750000 -0.1250000), wk = 0.0039062 k( 83) = ( 0.1250000 -0.2500000 0.0000000), wk = 0.0039062 k( 84) = ( 0.1250000 -0.2500000 0.1250000), wk = 0.0039062 k( 85) = ( 0.1250000 -0.2500000 0.2500000), wk = 0.0039062 k( 86) = ( 0.1250000 -0.2500000 0.3750000), wk = 0.0039062 k( 87) = ( 0.1250000 -0.2500000 -0.5000000), wk = 0.0039062 k( 88) = ( 0.1250000 -0.2500000 -0.3750000), wk = 0.0039062 k( 89) = ( 0.1250000 -0.2500000 -0.2500000), wk = 0.0039062 k( 90) = ( 0.1250000 -0.2500000 -0.1250000), wk = 0.0039062 k( 91) = ( 0.1250000 -0.1250000 -0.0000000), wk = 0.0039062 k( 92) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0039062 k( 93) = ( 0.1250000 -0.1250000 0.2500000), wk = 0.0039062 k( 94) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0039062 k( 95) = ( 0.1250000 -0.1250000 -0.5000000), wk = 0.0039062 k( 96) = ( 0.1250000 -0.1250000 -0.3750000), wk = 0.0039062 k( 97) = ( 0.1250000 -0.1250000 -0.2500000), wk = 0.0039062 k( 98) = ( 0.1250000 -0.1250000 -0.1250000), wk = 0.0039062 k( 99) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0039062 k( 100) = ( 0.2500000 0.0000000 0.1250000), wk = 0.0039062 k( 101) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0039062 k( 102) = ( 0.2500000 0.0000000 0.3750000), wk = 0.0039062 k( 103) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0039062 k( 104) = ( 0.2500000 0.0000000 -0.3750000), wk = 0.0039062 k( 105) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0039062 k( 106) = ( 0.2500000 0.0000000 -0.1250000), wk = 0.0039062 k( 107) = ( 0.2500000 0.1250000 -0.0000000), wk = 0.0039062 k( 108) = ( 0.2500000 0.1250000 0.1250000), wk = 0.0039062 k( 109) = ( 0.2500000 0.1250000 0.2500000), wk = 0.0039062 k( 110) = ( 0.2500000 0.1250000 0.3750000), wk = 0.0039062 k( 111) = ( 0.2500000 0.1250000 -0.5000000), wk = 0.0039062 k( 112) = ( 0.2500000 0.1250000 -0.3750000), wk = 0.0039062 k( 113) = ( 0.2500000 0.1250000 -0.2500000), wk = 0.0039062 k( 114) = ( 0.2500000 0.1250000 -0.1250000), wk = 0.0039062 k( 115) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0039062 k( 116) = ( 0.2500000 0.2500000 0.1250000), wk = 0.0039062 k( 117) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0039062 k( 118) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0039062 k( 119) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0039062 k( 120) = ( 0.2500000 0.2500000 -0.3750000), wk = 0.0039062 k( 121) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0039062 k( 122) = ( 0.2500000 0.2500000 -0.1250000), wk = 0.0039062 k( 123) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0039062 k( 124) = ( 0.2500000 0.3750000 0.1250000), wk = 0.0039062 k( 125) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0039062 k( 126) = ( 0.2500000 0.3750000 0.3750000), wk = 0.0039062 k( 127) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0039062 k( 128) = ( 0.2500000 0.3750000 -0.3750000), wk = 0.0039062 k( 129) = ( 0.2500000 0.3750000 -0.2500000), wk = 0.0039062 k( 130) = ( 0.2500000 0.3750000 -0.1250000), wk = 0.0039062 k( 131) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0039062 k( 132) = ( 0.2500000 -0.5000000 0.1250000), wk = 0.0039062 k( 133) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0039062 k( 134) = ( 0.2500000 -0.5000000 0.3750000), wk = 0.0039062 k( 135) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0039062 k( 136) = ( 0.2500000 -0.5000000 -0.3750000), wk = 0.0039062 k( 137) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0039062 k( 138) = ( 0.2500000 -0.5000000 -0.1250000), wk = 0.0039062 k( 139) = ( 0.2500000 -0.3750000 -0.0000000), wk = 0.0039062 k( 140) = ( 0.2500000 -0.3750000 0.1250000), wk = 0.0039062 k( 141) = ( 0.2500000 -0.3750000 0.2500000), wk = 0.0039062 k( 142) = ( 0.2500000 -0.3750000 0.3750000), wk = 0.0039062 k( 143) = ( 0.2500000 -0.3750000 -0.5000000), wk = 0.0039062 k( 144) = ( 0.2500000 -0.3750000 -0.3750000), wk = 0.0039062 k( 145) = ( 0.2500000 -0.3750000 -0.2500000), wk = 0.0039062 k( 146) = ( 0.2500000 -0.3750000 -0.1250000), wk = 0.0039062 k( 147) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0039062 k( 148) = ( 0.2500000 -0.2500000 0.1250000), wk = 0.0039062 k( 149) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0039062 k( 150) = ( 0.2500000 -0.2500000 0.3750000), wk = 0.0039062 k( 151) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0039062 k( 152) = ( 0.2500000 -0.2500000 -0.3750000), wk = 0.0039062 k( 153) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0039062 k( 154) = ( 0.2500000 -0.2500000 -0.1250000), wk = 0.0039062 k( 155) = ( 0.2500000 -0.1250000 0.0000000), wk = 0.0039062 k( 156) = ( 0.2500000 -0.1250000 0.1250000), wk = 0.0039062 k( 157) = ( 0.2500000 -0.1250000 0.2500000), wk = 0.0039062 k( 158) = ( 0.2500000 -0.1250000 0.3750000), wk = 0.0039062 k( 159) = ( 0.2500000 -0.1250000 -0.5000000), wk = 0.0039062 k( 160) = ( 0.2500000 -0.1250000 -0.3750000), wk = 0.0039062 k( 161) = ( 0.2500000 -0.1250000 -0.2500000), wk = 0.0039062 k( 162) = ( 0.2500000 -0.1250000 -0.1250000), wk = 0.0039062 k( 163) = ( 0.3750000 0.0000000 -0.0000000), wk = 0.0039062 k( 164) = ( 0.3750000 0.0000000 0.1250000), wk = 0.0039062 k( 165) = ( 0.3750000 0.0000000 0.2500000), wk = 0.0039062 k( 166) = ( 0.3750000 0.0000000 0.3750000), wk = 0.0039062 k( 167) = ( 0.3750000 0.0000000 -0.5000000), wk = 0.0039062 k( 168) = ( 0.3750000 0.0000000 -0.3750000), wk = 0.0039062 k( 169) = ( 0.3750000 0.0000000 -0.2500000), wk = 0.0039062 k( 170) = ( 0.3750000 0.0000000 -0.1250000), wk = 0.0039062 k( 171) = ( 0.3750000 0.1250000 0.0000000), wk = 0.0039062 k( 172) = ( 0.3750000 0.1250000 0.1250000), wk = 0.0039062 k( 173) = ( 0.3750000 0.1250000 0.2500000), wk = 0.0039062 k( 174) = ( 0.3750000 0.1250000 0.3750000), wk = 0.0039062 k( 175) = ( 0.3750000 0.1250000 -0.5000000), wk = 0.0039062 k( 176) = ( 0.3750000 0.1250000 -0.3750000), wk = 0.0039062 k( 177) = ( 0.3750000 0.1250000 -0.2500000), wk = 0.0039062 k( 178) = ( 0.3750000 0.1250000 -0.1250000), wk = 0.0039062 k( 179) = ( 0.3750000 0.2500000 -0.0000000), wk = 0.0039062 k( 180) = ( 0.3750000 0.2500000 0.1250000), wk = 0.0039062 k( 181) = ( 0.3750000 0.2500000 0.2500000), wk = 0.0039062 k( 182) = ( 0.3750000 0.2500000 0.3750000), wk = 0.0039062 k( 183) = ( 0.3750000 0.2500000 -0.5000000), wk = 0.0039062 k( 184) = ( 0.3750000 0.2500000 -0.3750000), wk = 0.0039062 k( 185) = ( 0.3750000 0.2500000 -0.2500000), wk = 0.0039062 k( 186) = ( 0.3750000 0.2500000 -0.1250000), wk = 0.0039062 k( 187) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0039062 k( 188) = ( 0.3750000 0.3750000 0.1250000), wk = 0.0039062 k( 189) = ( 0.3750000 0.3750000 0.2500000), wk = 0.0039062 k( 190) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0039062 k( 191) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0039062 k( 192) = ( 0.3750000 0.3750000 -0.3750000), wk = 0.0039062 k( 193) = ( 0.3750000 0.3750000 -0.2500000), wk = 0.0039062 k( 194) = ( 0.3750000 0.3750000 -0.1250000), wk = 0.0039062 k( 195) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0039062 k( 196) = ( 0.3750000 -0.5000000 0.1250000), wk = 0.0039062 k( 197) = ( 0.3750000 -0.5000000 0.2500000), wk = 0.0039062 k( 198) = ( 0.3750000 -0.5000000 0.3750000), wk = 0.0039062 k( 199) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0039062 k( 200) = ( 0.3750000 -0.5000000 -0.3750000), wk = 0.0039062 k( 201) = ( 0.3750000 -0.5000000 -0.2500000), wk = 0.0039062 k( 202) = ( 0.3750000 -0.5000000 -0.1250000), wk = 0.0039062 k( 203) = ( 0.3750000 -0.3750000 0.0000000), wk = 0.0039062 k( 204) = ( 0.3750000 -0.3750000 0.1250000), wk = 0.0039062 k( 205) = ( 0.3750000 -0.3750000 0.2500000), wk = 0.0039062 k( 206) = ( 0.3750000 -0.3750000 0.3750000), wk = 0.0039062 k( 207) = ( 0.3750000 -0.3750000 -0.5000000), wk = 0.0039062 k( 208) = ( 0.3750000 -0.3750000 -0.3750000), wk = 0.0039062 k( 209) = ( 0.3750000 -0.3750000 -0.2500000), wk = 0.0039062 k( 210) = ( 0.3750000 -0.3750000 -0.1250000), wk = 0.0039062 k( 211) = ( 0.3750000 -0.2500000 0.0000000), wk = 0.0039062 k( 212) = ( 0.3750000 -0.2500000 0.1250000), wk = 0.0039062 k( 213) = ( 0.3750000 -0.2500000 0.2500000), wk = 0.0039062 k( 214) = ( 0.3750000 -0.2500000 0.3750000), wk = 0.0039062 k( 215) = ( 0.3750000 -0.2500000 -0.5000000), wk = 0.0039062 k( 216) = ( 0.3750000 -0.2500000 -0.3750000), wk = 0.0039062 k( 217) = ( 0.3750000 -0.2500000 -0.2500000), wk = 0.0039062 k( 218) = ( 0.3750000 -0.2500000 -0.1250000), wk = 0.0039062 k( 219) = ( 0.3750000 -0.1250000 -0.0000000), wk = 0.0039062 k( 220) = ( 0.3750000 -0.1250000 0.1250000), wk = 0.0039062 k( 221) = ( 0.3750000 -0.1250000 0.2500000), wk = 0.0039062 k( 222) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0039062 k( 223) = ( 0.3750000 -0.1250000 -0.5000000), wk = 0.0039062 k( 224) = ( 0.3750000 -0.1250000 -0.3750000), wk = 0.0039062 k( 225) = ( 0.3750000 -0.1250000 -0.2500000), wk = 0.0039062 k( 226) = ( 0.3750000 -0.1250000 -0.1250000), wk = 0.0039062 k( 227) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0019531 k( 228) = ( -0.5000000 0.0000000 0.1250000), wk = 0.0039062 k( 229) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0039062 k( 230) = ( -0.5000000 0.0000000 0.3750000), wk = 0.0039062 k( 231) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0019531 k( 232) = ( -0.5000000 0.1250000 -0.0000000), wk = 0.0039062 k( 233) = ( -0.5000000 0.1250000 0.1250000), wk = 0.0039062 k( 234) = ( -0.5000000 0.1250000 0.2500000), wk = 0.0039062 k( 235) = ( -0.5000000 0.1250000 0.3750000), wk = 0.0039062 k( 236) = ( -0.5000000 0.1250000 -0.5000000), wk = 0.0039062 k( 237) = ( -0.5000000 0.1250000 -0.3750000), wk = 0.0039062 k( 238) = ( -0.5000000 0.1250000 -0.2500000), wk = 0.0039062 k( 239) = ( -0.5000000 0.1250000 -0.1250000), wk = 0.0039062 k( 240) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0039062 k( 241) = ( -0.5000000 0.2500000 0.1250000), wk = 0.0039062 k( 242) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0039062 k( 243) = ( -0.5000000 0.2500000 0.3750000), wk = 0.0039062 k( 244) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0039062 k( 245) = ( -0.5000000 0.2500000 -0.3750000), wk = 0.0039062 k( 246) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0039062 k( 247) = ( -0.5000000 0.2500000 -0.1250000), wk = 0.0039062 k( 248) = ( -0.5000000 0.3750000 -0.0000000), wk = 0.0039062 k( 249) = ( -0.5000000 0.3750000 0.1250000), wk = 0.0039062 k( 250) = ( -0.5000000 0.3750000 0.2500000), wk = 0.0039062 k( 251) = ( -0.5000000 0.3750000 0.3750000), wk = 0.0039062 k( 252) = ( -0.5000000 0.3750000 -0.5000000), wk = 0.0039062 k( 253) = ( -0.5000000 0.3750000 -0.3750000), wk = 0.0039062 k( 254) = ( -0.5000000 0.3750000 -0.2500000), wk = 0.0039062 k( 255) = ( -0.5000000 0.3750000 -0.1250000), wk = 0.0039062 k( 256) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0019531 k( 257) = ( -0.5000000 -0.5000000 0.1250000), wk = 0.0039062 k( 258) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0039062 k( 259) = ( -0.5000000 -0.5000000 0.3750000), wk = 0.0039062 k( 260) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0019531 Dense grid: 45089 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 19943 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 150, 40) NL pseudopotentials 0.11 Mb ( 75, 96) Each V/rho on FFT grid 0.26 Mb ( 16875) Each G-vector array 0.01 Mb ( 1253) G-vector shells 0.01 Mb ( 1052) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.37 Mb ( 150, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.12 Mb ( 96, 2, 40) Arrays for rho mixing 2.06 Mb ( 16875, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 31.97308, renormalised to 32.00000 Starting wfc are 58 randomized atomic wfcs total cpu time spent up to now is 14.9 secs per-process dynamical memory: 63.4 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 total cpu time spent up to now is 39.9 secs total energy = -207.21946280 Ry Harris-Foulkes estimate = -208.31880901 Ry estimated scf accuracy < 1.40693900 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-03, avg # of iterations = 4.8 total cpu time spent up to now is 79.2 secs total energy = -207.05043770 Ry Harris-Foulkes estimate = -208.92292114 Ry estimated scf accuracy < 5.01228258 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-03, avg # of iterations = 4.0 total cpu time spent up to now is 112.6 secs total energy = -208.00490836 Ry Harris-Foulkes estimate = -208.01996828 Ry estimated scf accuracy < 0.05495140 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-04, avg # of iterations = 3.4 total cpu time spent up to now is 141.2 secs total energy = -208.00442889 Ry Harris-Foulkes estimate = -208.01020906 Ry estimated scf accuracy < 0.01273983 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.98E-05, avg # of iterations = 4.4 total cpu time spent up to now is 178.2 secs total energy = -208.00828243 Ry Harris-Foulkes estimate = -208.00995362 Ry estimated scf accuracy < 0.00479043 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-05, avg # of iterations = 1.9 total cpu time spent up to now is 201.8 secs total energy = -208.00819172 Ry Harris-Foulkes estimate = -208.00859521 Ry estimated scf accuracy < 0.00081332 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-06, avg # of iterations = 4.7 total cpu time spent up to now is 239.6 secs total energy = -208.00846865 Ry Harris-Foulkes estimate = -208.00848601 Ry estimated scf accuracy < 0.00005626 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-07, avg # of iterations = 1.0 total cpu time spent up to now is 261.7 secs total energy = -208.00846345 Ry Harris-Foulkes estimate = -208.00847126 Ry estimated scf accuracy < 0.00001940 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-08, avg # of iterations = 4.0 total cpu time spent up to now is 292.5 secs total energy = -208.00847019 Ry Harris-Foulkes estimate = -208.00847033 Ry estimated scf accuracy < 0.00000089 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-09, avg # of iterations = 2.2 total cpu time spent up to now is 316.8 secs total energy = -208.00847018 Ry Harris-Foulkes estimate = -208.00847026 Ry estimated scf accuracy < 0.00000042 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-09, avg # of iterations = 2.3 total cpu time spent up to now is 341.4 secs total energy = -208.00847017 Ry Harris-Foulkes estimate = -208.00847021 Ry estimated scf accuracy < 0.00000013 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.98E-10, avg # of iterations = 3.4 total cpu time spent up to now is 368.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2499 PWs) bands (ev): -32.0170 -32.0170 -17.3837 -17.3837 -13.0316 -13.0316 -11.7316 -11.7316 -11.2684 -11.2684 -7.6190 -7.6190 -6.8328 -6.8328 -1.5576 -1.5576 -0.7061 -0.7061 -0.3983 -0.3983 5.4605 5.4605 6.2356 6.2356 6.2449 6.2449 7.7284 7.7284 7.7819 7.7819 7.8008 7.8008 12.1367 12.1367 13.5069 13.5069 13.6556 13.6556 13.6796 13.6796 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2842 ( 2474 PWs) bands (ev): -32.0059 -32.0059 -17.3468 -17.3468 -13.0408 -13.0408 -11.7704 -11.7704 -11.3696 -11.3696 -7.4638 -7.4638 -6.9068 -6.9068 -1.6291 -1.6291 -0.8297 -0.8297 -0.5465 -0.5465 5.6912 5.6912 6.3004 6.3004 6.3288 6.3288 7.3168 7.3168 7.6640 7.6640 7.7083 7.7083 12.7424 12.7424 13.3315 13.3315 13.8680 13.8680 13.9637 13.9637 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5685 ( 2486 PWs) bands (ev): -31.9790 -31.9790 -17.2557 -17.2557 -13.0999 -13.0999 -11.8835 -11.8835 -11.5004 -11.5004 -7.2595 -7.2595 -6.9797 -6.9797 -1.8987 -1.8987 -1.1096 -1.1096 -0.7273 -0.7273 5.9881 5.9881 6.2477 6.2477 6.5064 6.5064 6.8445 6.8445 7.4722 7.4722 7.6315 7.6315 12.7873 12.7873 13.6372 13.6372 14.2389 14.2389 14.6717 14.6717 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.8527 ( 2495 PWs) bands (ev): -31.9518 -31.9518 -17.1615 -17.1615 -13.2133 -13.2133 -11.9859 -11.9859 -11.5262 -11.5262 -7.4529 -7.4529 -6.7134 -6.7134 -2.2929 -2.2929 -1.2718 -1.2718 -0.8343 -0.8343 5.8321 5.8321 6.2845 6.2845 6.6017 6.6017 6.9392 6.9392 7.3700 7.3700 7.4279 7.4279 12.4270 12.4270 13.3665 13.3665 14.5305 14.5305 15.4450 15.4450 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-1.1369 ( 2498 PWs) bands (ev): -31.9405 -31.9405 -17.1216 -17.1216 -13.2739 -13.2739 -12.0191 -12.0191 -11.5179 -11.5179 -7.5639 -7.5639 -6.5814 -6.5814 -2.4756 -2.4756 -1.3238 -1.3238 -0.8718 -0.8718 5.7382 5.7382 6.5275 6.5275 6.6072 6.6072 6.9712 6.9712 7.1159 7.1159 7.3759 7.3759 12.3106 12.3106 13.1262 13.1262 14.7703 14.7703 15.8552 15.8552 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2517-0.1321 ( 2474 PWs) bands (ev): -32.0059 -32.0059 -17.3468 -17.3468 -13.0408 -13.0408 -11.7704 -11.7704 -11.3696 -11.3696 -7.4638 -7.4638 -6.9068 -6.9068 -1.6291 -1.6291 -0.8297 -0.8297 -0.5465 -0.5465 5.6912 5.6912 6.3004 6.3004 6.3288 6.3288 7.3168 7.3168 7.6640 7.6640 7.7083 7.7083 12.7424 12.7424 13.3315 13.3315 13.8680 13.8680 13.9637 13.9637 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2517 0.1522 ( 2482 PWs) bands (ev): -32.0059 -32.0059 -17.3469 -17.3469 -13.0404 -13.0404 -11.7699 -11.7699 -11.3698 -11.3698 -7.4755 -7.4755 -6.8946 -6.8946 -1.6306 -1.6306 -0.8314 -0.8314 -0.5469 -0.5469 5.7288 5.7288 6.2877 6.2877 6.3523 6.3523 7.3090 7.3090 7.6302 7.6302 7.6704 7.6704 12.7829 12.7829 13.4427 13.4427 13.7991 13.7991 13.9381 13.9381 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2517 0.4364 ( 2486 PWs) bands (ev): -31.9869 -31.9869 -17.2828 -17.2828 -13.0744 -13.0744 -11.8414 -11.8414 -11.4890 -11.4890 -7.2540 -7.2540 -7.0124 -7.0124 -1.7954 -1.7954 -1.0304 -1.0304 -0.7121 -0.7121 6.0191 6.0191 6.2669 6.2669 6.4251 6.4251 6.9725 6.9725 7.4146 7.4146 7.6304 7.6304 13.1759 13.1759 13.4274 13.4274 13.9134 13.9134 14.6531 14.6531 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2517 0.7206 ( 2483 PWs) bands (ev): -31.9598 -31.9598 -17.1896 -17.1896 -13.1612 -13.1612 -11.9402 -11.9402 -11.5758 -11.5758 -7.2527 -7.2527 -6.9169 -6.9169 -2.1165 -2.1165 -1.2336 -1.2336 -0.8707 -0.8707 5.9938 5.9938 6.1690 6.1690 6.5290 6.5290 7.0108 7.0108 7.1890 7.1890 7.6293 7.6293 12.7769 12.7769 13.7626 13.7626 14.1350 14.1350 14.9374 14.9374 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2517-1.2690 ( 2490 PWs) bands (ev): -31.9405 -31.9405 -17.1217 -17.1217 -13.2464 -13.2464 -12.0068 -12.0068 -11.5898 -11.5898 -7.4243 -7.4243 -6.6970 -6.6970 -2.3870 -2.3870 -1.3579 -1.3579 -0.9464 -0.9464 5.8710 5.8710 6.2744 6.2744 6.6485 6.6485 6.9956 6.9956 7.1404 7.1404 7.4115 7.4115 12.5389 12.5389 13.7453 13.7453 14.3362 14.3362 15.1295 15.1295 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2517-0.9848 ( 2486 PWs) bands (ev): -31.9405 -31.9405 -17.1217 -17.1217 -13.2463 -13.2463 -12.0067 -12.0067 -11.5900 -11.5900 -7.4235 -7.4235 -6.7001 -6.7001 -2.3823 -2.3823 -1.3558 -1.3558 -0.9458 -0.9458 5.7990 5.7990 6.3352 6.3352 6.5861 6.5861 7.0371 7.0371 7.2039 7.2039 7.3757 7.3757 12.6140 12.6140 13.6218 13.6218 14.4256 14.4256 15.1115 15.1115 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2517-0.7005 ( 2477 PWs) bands (ev): -31.9598 -31.9598 -17.1894 -17.1894 -13.1612 -13.1612 -11.9402 -11.9402 -11.5762 -11.5762 -7.2604 -7.2604 -6.9094 -6.9094 -2.1141 -2.1141 -1.2326 -1.2326 -0.8713 -0.8713 5.9519 5.9519 6.2879 6.2879 6.4855 6.4855 7.0075 7.0075 7.1751 7.1751 7.5782 7.5782 12.9177 12.9177 13.7073 13.7073 14.1868 14.1868 14.8958 14.8958 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2517-0.4163 ( 2483 PWs) bands (ev): -31.9869 -31.9869 -17.2826 -17.2826 -13.0749 -13.0749 -11.8421 -11.8421 -11.4890 -11.4890 -7.2394 -7.2394 -7.0259 -7.0259 -1.7960 -1.7960 -1.0314 -1.0314 -0.7119 -0.7119 6.0230 6.0230 6.3590 6.3590 6.3897 6.3897 6.9136 6.9136 7.4016 7.4016 7.6342 7.6342 13.2319 13.2319 13.4492 13.4492 13.9381 13.9381 14.6672 14.6673 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5034-0.2641 ( 2486 PWs) bands (ev): -31.9790 -31.9790 -17.2557 -17.2557 -13.0999 -13.0999 -11.8835 -11.8835 -11.5004 -11.5004 -7.2595 -7.2595 -6.9797 -6.9797 -1.8987 -1.8987 -1.1096 -1.1096 -0.7273 -0.7273 5.9881 5.9881 6.2477 6.2477 6.5064 6.5064 6.8445 6.8445 7.4722 7.4722 7.6315 7.6315 12.7873 12.7873 13.6372 13.6372 14.2389 14.2389 14.6717 14.6717 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5034 0.0201 ( 2486 PWs) bands (ev): -31.9869 -31.9869 -17.2828 -17.2828 -13.0744 -13.0744 -11.8414 -11.8414 -11.4890 -11.4890 -7.2540 -7.2540 -7.0124 -7.0124 -1.7954 -1.7954 -1.0304 -1.0304 -0.7121 -0.7121 6.0191 6.0191 6.2669 6.2669 6.4251 6.4251 6.9725 6.9725 7.4146 7.4146 7.6304 7.6304 13.1759 13.1759 13.4274 13.4274 13.9134 13.9134 14.6531 14.6531 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5034 0.3043 ( 2479 PWs) bands (ev): -31.9790 -31.9790 -17.2558 -17.2558 -13.0994 -13.0994 -11.8831 -11.8831 -11.5007 -11.5007 -7.2994 -7.2994 -6.9357 -6.9357 -1.9018 -1.9018 -1.1130 -1.1130 -0.7272 -0.7272 6.0845 6.0845 6.4079 6.4079 6.5395 6.5395 6.6602 6.6602 7.4146 7.4146 7.4707 7.4707 12.6810 12.6810 13.7312 13.7312 14.5325 14.5325 14.6237 14.6237 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5034 0.5886 ( 2481 PWs) bands (ev): -31.9598 -31.9598 -17.1894 -17.1894 -13.1615 -13.1615 -11.9407 -11.9407 -11.5761 -11.5761 -7.2532 -7.2532 -6.9143 -6.9143 -2.1140 -2.1140 -1.2308 -1.2308 -0.8707 -0.8707 5.8467 5.8467 6.4792 6.4792 6.5471 6.5471 6.7795 6.7795 7.2560 7.2560 7.5308 7.5308 12.6041 12.6041 13.5562 13.5562 14.8336 14.8336 15.2030 15.2030 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5034-1.4011 ( 2490 PWs) bands (ev): -31.9406 -31.9406 -17.1217 -17.1217 -13.2178 -13.2178 -11.9887 -11.9887 -11.6689 -11.6689 -7.2050 -7.2050 -6.8908 -6.8908 -2.2736 -2.2736 -1.4298 -1.4298 -1.0072 -1.0072 5.9283 5.9283 6.3848 6.3848 6.6543 6.6543 6.7289 6.7289 7.1369 7.1369 7.4616 7.4616 13.0361 13.0361 13.3928 13.3928 14.9219 14.9219 15.1286 15.1286 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5034-1.1168 ( 2497 PWs) bands (ev): -31.9326 -31.9326 -17.0933 -17.0933 -13.2375 -13.2375 -12.0203 -12.0203 -11.6983 -11.6983 -7.1962 -7.1962 -6.8721 -6.8721 -2.3199 -2.3199 -1.5541 -1.5541 -1.0393 -1.0393 6.0143 6.0143 6.2559 6.2559 6.7096 6.7096 6.7758 6.7758 7.0376 7.0376 7.4524 7.4524 13.1391 13.1391 13.9960 13.9960 14.3768 14.3768 14.8273 14.8273 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5034-0.8326 ( 2485 PWs) bands (ev): -31.9406 -31.9406 -17.1218 -17.1218 -13.2173 -13.2173 -11.9878 -11.9878 -11.6691 -11.6691 -7.2023 -7.2023 -6.9004 -6.9004 -2.2680 -2.2680 -1.4236 -1.4236 -1.0045 -1.0045 5.8004 5.8004 6.4722 6.4722 6.4926 6.4926 6.7975 6.7975 7.2088 7.2088 7.5714 7.5714 13.3207 13.3207 13.4720 13.4720 14.5444 14.5444 14.8347 14.8347 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5034-0.5484 ( 2477 PWs) bands (ev): -31.9598 -31.9598 -17.1894 -17.1894 -13.1612 -13.1612 -11.9402 -11.9402 -11.5762 -11.5762 -7.2604 -7.2604 -6.9094 -6.9094 -2.1141 -2.1141 -1.2326 -1.2326 -0.8713 -0.8713 5.9519 5.9519 6.2879 6.2879 6.4855 6.4855 7.0075 7.0075 7.1751 7.1751 7.5782 7.5782 12.9177 12.9177 13.7073 13.7073 14.1868 14.1868 14.8958 14.8958 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.7551-0.3962 ( 2495 PWs) bands (ev): -31.9518 -31.9518 -17.1615 -17.1615 -13.2133 -13.2133 -11.9859 -11.9859 -11.5262 -11.5262 -7.4529 -7.4529 -6.7134 -6.7134 -2.2929 -2.2929 -1.2718 -1.2718 -0.8343 -0.8343 5.8321 5.8321 6.2845 6.2845 6.6017 6.6017 6.9392 6.9392 7.3700 7.3700 7.4279 7.4279 12.4270 12.4270 13.3665 13.3665 14.5305 14.5305 15.4450 15.4450 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.7551-0.1120 ( 2483 PWs) bands (ev): -31.9598 -31.9598 -17.1896 -17.1896 -13.1612 -13.1612 -11.9402 -11.9402 -11.5758 -11.5758 -7.2527 -7.2527 -6.9169 -6.9169 -2.1165 -2.1165 -1.2336 -1.2336 -0.8707 -0.8707 5.9938 5.9938 6.1690 6.1690 6.5290 6.5290 7.0108 7.0108 7.1890 7.1890 7.6293 7.6293 12.7769 12.7769 13.7626 13.7626 14.1350 14.1350 14.9374 14.9374 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.7551 0.1723 ( 2481 PWs) bands (ev): -31.9598 -31.9598 -17.1894 -17.1894 -13.1615 -13.1615 -11.9407 -11.9407 -11.5761 -11.5761 -7.2532 -7.2532 -6.9143 -6.9143 -2.1140 -2.1140 -1.2308 -1.2308 -0.8707 -0.8707 5.8467 5.8467 6.4792 6.4792 6.5471 6.5471 6.7795 6.7795 7.2560 7.2560 7.5308 7.5308 12.6041 12.6041 13.5562 13.5562 14.8336 14.8336 15.2030 15.2030 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.7551 0.4565 ( 2491 PWs) bands (ev): -31.9518 -31.9518 -17.1612 -17.1612 -13.2144 -13.2144 -11.9877 -11.9877 -11.5267 -11.5267 -7.4188 -7.4188 -6.7505 -6.7505 -2.2796 -2.2796 -1.2565 -1.2565 -0.8232 -0.8232 5.5133 5.5133 6.4849 6.4849 6.5139 6.5139 6.9384 6.9384 7.4402 7.4402 7.5010 7.5010 11.8265 11.8265 13.8939 13.8939 15.0633 15.0633 15.4103 15.4103 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.7551-1.5331 ( 2497 PWs) bands (ev): -31.9405 -31.9405 -17.1212 -17.1212 -13.2479 -13.2479 -12.0088 -12.0088 -11.5905 -11.5905 -7.3774 -7.3774 -6.7485 -6.7485 -2.3668 -2.3668 -1.3478 -1.3478 -0.9342 -0.9342 5.5009 5.5009 6.4900 6.4900 6.5176 6.5176 7.0373 7.0373 7.2345 7.2345 7.5197 7.5197 11.9588 11.9588 13.9892 13.9892 15.1564 15.1564 15.3916 15.3916 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.7551-1.2489 ( 2499 PWs) bands (ev): -31.9326 -31.9326 -17.0931 -17.0931 -13.2381 -13.2381 -12.0212 -12.0212 -11.6986 -11.6986 -7.1751 -7.1751 -6.8901 -6.8901 -2.3147 -2.3147 -1.5591 -1.5591 -1.0383 -1.0383 5.9121 5.9121 6.5015 6.5015 6.5391 6.5391 6.8417 6.8417 7.1011 7.1011 7.2996 7.2996 12.8205 12.8205 13.9421 13.9421 14.4867 14.4867 16.0682 16.0682 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.7551-0.9647 ( 2497 PWs) bands (ev): -31.9326 -31.9326 -17.0933 -17.0933 -13.2375 -13.2375 -12.0203 -12.0203 -11.6983 -11.6983 -7.1962 -7.1962 -6.8721 -6.8721 -2.3199 -2.3199 -1.5541 -1.5541 -1.0393 -1.0393 6.0143 6.0143 6.2559 6.2559 6.7096 6.7096 6.7758 6.7758 7.0376 7.0376 7.4524 7.4524 13.1391 13.1391 13.9960 13.9960 14.3768 14.3768 14.8273 14.8273 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.7551-0.6804 ( 2486 PWs) bands (ev): -31.9405 -31.9405 -17.1217 -17.1217 -13.2463 -13.2463 -12.0067 -12.0067 -11.5900 -11.5900 -7.4235 -7.4235 -6.7001 -6.7001 -2.3823 -2.3823 -1.3558 -1.3558 -0.9458 -0.9458 5.7990 5.7990 6.3352 6.3352 6.5861 6.5861 7.0371 7.0371 7.2039 7.2039 7.3757 7.3757 12.6140 12.6140 13.6218 13.6218 14.4256 14.4256 15.1115 15.1115 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-1.0067 0.5283 ( 2498 PWs) bands (ev): -31.9405 -31.9405 -17.1216 -17.1216 -13.2739 -13.2739 -12.0191 -12.0191 -11.5179 -11.5179 -7.5639 -7.5639 -6.5814 -6.5814 -2.4756 -2.4756 -1.3238 -1.3238 -0.8718 -0.8718 5.7382 5.7382 6.5275 6.5275 6.6072 6.6072 6.9712 6.9712 7.1159 7.1159 7.3759 7.3759 12.3106 12.3106 13.1262 13.1262 14.7703 14.7703 15.8552 15.8552 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-1.0067 0.8125 ( 2490 PWs) bands (ev): -31.9405 -31.9405 -17.1217 -17.1217 -13.2464 -13.2464 -12.0068 -12.0068 -11.5898 -11.5898 -7.4243 -7.4243 -6.6970 -6.6970 -2.3870 -2.3870 -1.3579 -1.3579 -0.9464 -0.9464 5.8710 5.8710 6.2744 6.2744 6.6485 6.6485 6.9956 6.9956 7.1404 7.1404 7.4115 7.4115 12.5389 12.5389 13.7453 13.7453 14.3362 14.3362 15.1295 15.1295 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-1.0067 1.0967 ( 2490 PWs) bands (ev): -31.9406 -31.9406 -17.1217 -17.1217 -13.2178 -13.2178 -11.9887 -11.9887 -11.6689 -11.6689 -7.2050 -7.2050 -6.8908 -6.8908 -2.2736 -2.2736 -1.4298 -1.4298 -1.0072 -1.0072 5.9283 5.9283 6.3848 6.3848 6.6543 6.6543 6.7289 6.7289 7.1369 7.1369 7.4616 7.4616 13.0361 13.0361 13.3928 13.3928 14.9219 14.9219 15.1286 15.1286 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-1.0067 1.3810 ( 2497 PWs) bands (ev): -31.9405 -31.9405 -17.1212 -17.1212 -13.2479 -13.2479 -12.0088 -12.0088 -11.5905 -11.5905 -7.3774 -7.3774 -6.7485 -6.7485 -2.3668 -2.3668 -1.3478 -1.3478 -0.9342 -0.9342 5.5009 5.5009 6.4900 6.4900 6.5176 6.5176 7.0373 7.0373 7.2345 7.2345 7.5197 7.5197 11.9588 11.9588 13.9892 13.9892 15.1564 15.1564 15.3916 15.3916 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-1.0067-0.6086 ( 2492 PWs) bands (ev): -31.9405 -31.9405 -17.1209 -17.1209 -13.2762 -13.2762 -12.0220 -12.0220 -11.5188 -11.5188 -7.4984 -7.4984 -6.6610 -6.6610 -2.4444 -2.4444 -1.2944 -1.2944 -0.8474 -0.8474 5.2486 5.2486 6.4388 6.4388 6.4512 6.4512 7.0378 7.0378 7.5406 7.5406 7.6505 7.6505 11.4441 11.4441 14.0327 14.0327 15.0816 15.0816 15.7787 15.7787 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2184-0.1321 ( 2474 PWs) bands (ev): -32.0059 -32.0059 -17.3468 -17.3468 -13.0408 -13.0408 -11.7704 -11.7704 -11.3696 -11.3696 -7.4638 -7.4638 -6.9068 -6.9068 -1.6291 -1.6291 -0.8297 -0.8297 -0.5465 -0.5465 5.6912 5.6912 6.3004 6.3004 6.3288 6.3288 7.3168 7.3168 7.6640 7.6640 7.7083 7.7083 12.7424 12.7424 13.3315 13.3315 13.8680 13.8680 13.9637 13.9637 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2184 0.1522 ( 2482 PWs) bands (ev): -32.0059 -32.0059 -17.3469 -17.3469 -13.0404 -13.0404 -11.7699 -11.7699 -11.3698 -11.3698 -7.4755 -7.4755 -6.8946 -6.8946 -1.6306 -1.6306 -0.8314 -0.8314 -0.5469 -0.5469 5.7288 5.7288 6.2877 6.2877 6.3523 6.3523 7.3090 7.3090 7.6302 7.6302 7.6704 7.6704 12.7829 12.7829 13.4427 13.4427 13.7991 13.7991 13.9381 13.9381 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2184 0.4364 ( 2486 PWs) bands (ev): -31.9869 -31.9869 -17.2828 -17.2828 -13.0744 -13.0744 -11.8414 -11.8414 -11.4890 -11.4890 -7.2540 -7.2540 -7.0124 -7.0124 -1.7954 -1.7954 -1.0304 -1.0304 -0.7121 -0.7121 6.0191 6.0191 6.2669 6.2669 6.4251 6.4251 6.9725 6.9725 7.4146 7.4146 7.6304 7.6304 13.1759 13.1759 13.4274 13.4274 13.9134 13.9134 14.6531 14.6531 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2184 0.7206 ( 2483 PWs) bands (ev): -31.9598 -31.9598 -17.1896 -17.1896 -13.1612 -13.1612 -11.9402 -11.9402 -11.5758 -11.5758 -7.2527 -7.2527 -6.9169 -6.9169 -2.1165 -2.1165 -1.2336 -1.2336 -0.8707 -0.8707 5.9938 5.9938 6.1690 6.1690 6.5290 6.5290 7.0108 7.0108 7.1890 7.1890 7.6293 7.6293 12.7769 12.7769 13.7626 13.7626 14.1350 14.1350 14.9374 14.9374 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2184-1.2690 ( 2490 PWs) bands (ev): -31.9405 -31.9405 -17.1217 -17.1217 -13.2464 -13.2464 -12.0068 -12.0068 -11.5898 -11.5898 -7.4243 -7.4243 -6.6970 -6.6970 -2.3870 -2.3870 -1.3579 -1.3579 -0.9464 -0.9464 5.8710 5.8710 6.2744 6.2744 6.6485 6.6485 6.9956 6.9956 7.1404 7.1404 7.4115 7.4115 12.5389 12.5389 13.7453 13.7453 14.3362 14.3362 15.1295 15.1295 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2184-0.9848 ( 2486 PWs) bands (ev): -31.9405 -31.9405 -17.1217 -17.1217 -13.2463 -13.2463 -12.0067 -12.0067 -11.5900 -11.5900 -7.4235 -7.4235 -6.7001 -6.7001 -2.3823 -2.3823 -1.3558 -1.3558 -0.9458 -0.9458 5.7990 5.7990 6.3352 6.3352 6.5861 6.5861 7.0371 7.0371 7.2039 7.2039 7.3757 7.3757 12.6140 12.6140 13.6218 13.6218 14.4256 14.4256 15.1115 15.1115 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2184-0.7005 ( 2477 PWs) bands (ev): -31.9598 -31.9598 -17.1894 -17.1894 -13.1612 -13.1612 -11.9402 -11.9402 -11.5762 -11.5762 -7.2604 -7.2604 -6.9094 -6.9094 -2.1141 -2.1141 -1.2326 -1.2326 -0.8713 -0.8713 5.9519 5.9519 6.2879 6.2879 6.4855 6.4855 7.0075 7.0075 7.1751 7.1751 7.5782 7.5782 12.9177 12.9177 13.7073 13.7073 14.1868 14.1868 14.8958 14.8958 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2184-0.4163 ( 2483 PWs) bands (ev): -31.9869 -31.9869 -17.2826 -17.2826 -13.0749 -13.0749 -11.8421 -11.8421 -11.4890 -11.4890 -7.2394 -7.2394 -7.0259 -7.0259 -1.7960 -1.7960 -1.0314 -1.0314 -0.7119 -0.7119 6.0230 6.0230 6.3590 6.3590 6.3897 6.3897 6.9136 6.9136 7.4016 7.4016 7.6342 7.6342 13.2319 13.2319 13.4492 13.4492 13.9381 13.9381 14.6672 14.6672 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0332-0.2641 ( 2482 PWs) bands (ev): -32.0059 -32.0059 -17.3469 -17.3469 -13.0404 -13.0404 -11.7699 -11.7699 -11.3698 -11.3698 -7.4755 -7.4755 -6.8946 -6.8946 -1.6306 -1.6306 -0.8314 -0.8314 -0.5469 -0.5469 5.7288 5.7288 6.2877 6.2877 6.3523 6.3523 7.3090 7.3090 7.6302 7.6302 7.6704 7.6704 12.7829 12.7829 13.4427 13.4427 13.7991 13.7991 13.9381 13.9381 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0332 0.0201 ( 2478 PWs) bands (ev): -32.0170 -32.0170 -17.3842 -17.3842 -13.0301 -13.0301 -11.7299 -11.7299 -11.2684 -11.2684 -7.6438 -7.6438 -6.8087 -6.8087 -1.5608 -1.5608 -0.7084 -0.7084 -0.3985 -0.3985 5.5111 5.5111 6.2443 6.2443 6.2540 6.2540 7.6504 7.6504 7.7504 7.7504 7.7857 7.7857 12.2623 12.2623 13.5080 13.5080 13.6726 13.6726 13.6962 13.6962 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0332 0.3043 ( 2489 PWs) bands (ev): -32.0059 -32.0059 -17.3474 -17.3474 -13.0391 -13.0391 -11.7683 -11.7683 -11.3698 -11.3698 -7.4936 -7.4936 -6.8798 -6.8798 -1.6294 -1.6294 -0.8293 -0.8293 -0.5458 -0.5458 5.7034 5.7034 6.2800 6.2800 6.3179 6.3179 7.3199 7.3199 7.6699 7.6699 7.7115 7.7115 12.8514 12.8514 13.1843 13.1843 13.9319 13.9319 14.0062 14.0062 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0332 0.5886 ( 2498 PWs) bands (ev): -31.9790 -31.9790 -17.2561 -17.2561 -13.0993 -13.0993 -11.8826 -11.8826 -11.5000 -11.5000 -7.2470 -7.2470 -6.9963 -6.9963 -1.8967 -1.8967 -1.1048 -1.1048 -0.7255 -0.7255 5.8768 5.8768 6.1587 6.1587 6.4710 6.4710 7.0060 7.0060 7.5202 7.5202 7.7343 7.7343 12.5784 12.5784 13.7124 13.7124 14.1013 14.1013 14.6886 14.6886 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0332-1.4011 ( 2499 PWs) bands (ev): -31.9518 -31.9518 -17.1616 -17.1616 -13.2136 -13.2136 -11.9861 -11.9861 -11.5259 -11.5259 -7.4419 -7.4419 -6.7244 -6.7244 -2.2962 -2.2962 -1.2689 -1.2689 -0.8317 -0.8317 5.7751 5.7751 6.3005 6.3005 6.5561 6.5561 6.9146 6.9146 7.4271 7.4271 7.5265 7.5265 12.1485 12.1485 13.6866 13.6866 14.4880 14.4880 15.3175 15.3175 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0332-1.1168 ( 2491 PWs) bands (ev): -31.9405 -31.9405 -17.1215 -17.1215 -13.2742 -13.2742 -12.0195 -12.0195 -11.5180 -11.5180 -7.5550 -7.5550 -6.5924 -6.5924 -2.4711 -2.4711 -1.3194 -1.3194 -0.8684 -0.8684 5.6421 5.6421 6.5453 6.5453 6.5792 6.5792 6.9338 6.9338 7.2307 7.2307 7.4087 7.4087 12.0834 12.0834 13.3969 13.3969 14.7848 14.7848 15.7974 15.7974 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0332-0.8326 ( 2501 PWs) bands (ev): -31.9518 -31.9518 -17.1614 -17.1614 -13.2134 -13.2134 -11.9864 -11.9864 -11.5266 -11.5266 -7.4510 -7.4510 -6.7161 -6.7161 -2.2867 -2.2867 -1.2693 -1.2693 -0.8329 -0.8329 5.7475 5.7475 6.3589 6.3589 6.6067 6.6067 6.9854 6.9854 7.3295 7.3295 7.3774 7.3774 12.3743 12.3743 13.4211 13.4211 14.6280 14.6280 15.4545 15.4545 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0332-0.5484 ( 2486 PWs) bands (ev): -31.9790 -31.9790 -17.2556 -17.2556 -13.0999 -13.0999 -11.8837 -11.8837 -11.5007 -11.5007 -7.2815 -7.2815 -6.9543 -6.9543 -1.9009 -1.9009 -1.1130 -1.1130 -0.7280 -0.7280 6.0830 6.0830 6.3778 6.3778 6.5363 6.5363 6.6673 6.6673 7.4277 7.4277 7.5203 7.5203 12.8381 12.8381 13.6600 13.6600 14.3837 14.3838 14.6449 14.8017 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2849-0.3962 ( 2486 PWs) bands (ev): -31.9869 -31.9869 -17.2828 -17.2828 -13.0744 -13.0744 -11.8414 -11.8414 -11.4890 -11.4890 -7.2540 -7.2540 -7.0124 -7.0124 -1.7954 -1.7954 -1.0304 -1.0304 -0.7121 -0.7121 6.0191 6.0191 6.2669 6.2669 6.4251 6.4251 6.9725 6.9725 7.4146 7.4146 7.6304 7.6304 13.1759 13.1759 13.4274 13.4274 13.9134 13.9134 14.6531 14.6531 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2849-0.1120 ( 2489 PWs) bands (ev): -32.0059 -32.0059 -17.3474 -17.3474 -13.0391 -13.0391 -11.7683 -11.7683 -11.3698 -11.3698 -7.4936 -7.4936 -6.8798 -6.8798 -1.6294 -1.6294 -0.8293 -0.8293 -0.5458 -0.5458 5.7034 5.7034 6.2800 6.2800 6.3179 6.3179 7.3199 7.3199 7.6699 7.6699 7.7115 7.7115 12.8514 12.8514 13.1843 13.1843 13.9319 13.9319 14.0062 14.0062 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2849 0.1723 ( 2494 PWs) bands (ev): -32.0059 -32.0059 -17.3477 -17.3477 -13.0381 -13.0381 -11.7672 -11.7672 -11.3701 -11.3701 -7.5186 -7.5186 -6.8533 -6.8533 -1.6328 -1.6328 -0.8333 -0.8333 -0.5468 -0.5468 5.7978 5.7978 6.2580 6.2580 6.3758 6.3758 7.2541 7.2541 7.5965 7.5965 7.6476 7.6476 12.9186 12.9186 13.4665 13.4665 13.7651 13.7651 13.9421 13.9421 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2849 0.4565 ( 2487 PWs) bands (ev): -31.9869 -31.9869 -17.2834 -17.2834 -13.0732 -13.0732 -11.8398 -11.8398 -11.4890 -11.4890 -7.2840 -7.2840 -6.9852 -6.9852 -1.7940 -1.7940 -1.0280 -1.0280 -0.7124 -0.7124 6.0065 6.0065 6.1463 6.1463 6.4418 6.4418 7.0936 7.0936 7.4122 7.4122 7.6467 7.6467 13.0651 13.0651 13.3323 13.3323 13.9387 13.9387 14.6479 14.6479 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2849-1.5331 ( 2482 PWs) bands (ev): -31.9598 -31.9598 -17.1897 -17.1897 -13.1614 -13.1614 -11.9403 -11.9403 -11.5753 -11.5753 -7.2415 -7.2415 -6.9270 -6.9270 -2.1189 -2.1189 -1.2339 -1.2339 -0.8698 -0.8698 5.9906 5.9906 6.1191 6.1191 6.5558 6.5558 6.9955 6.9955 7.2287 7.2287 7.6465 7.6465 12.5587 12.5587 13.6374 13.6374 14.3895 14.3895 15.0548 15.0548 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2849-1.2489 ( 2491 PWs) bands (ev): -31.9405 -31.9405 -17.1216 -17.1216 -13.2469 -13.2469 -12.0074 -12.0074 -11.5899 -11.5899 -7.4121 -7.4121 -6.7082 -6.7082 -2.3858 -2.3858 -1.3570 -1.3570 -0.9435 -0.9435 5.7728 5.7728 6.3618 6.3618 6.6862 6.6862 6.8903 6.8903 7.1567 7.1567 7.4659 7.4659 12.2668 12.2668 14.0138 14.0138 14.4396 14.4396 15.1892 15.1892 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2849-0.9647 ( 2492 PWs) bands (ev): -31.9405 -31.9405 -17.1215 -17.1215 -13.2467 -13.2467 -12.0073 -12.0073 -11.5903 -11.5903 -7.4101 -7.4101 -6.7159 -6.7159 -2.3745 -2.3745 -1.3520 -1.3520 -0.9419 -0.9419 5.6539 5.6539 6.4468 6.4468 6.5311 6.5311 7.0418 7.0418 7.2248 7.2248 7.4242 7.4242 12.3804 12.3804 13.8123 13.8123 14.6428 14.6428 15.1431 15.1431 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2849-0.6804 ( 2482 PWs) bands (ev): -31.9598 -31.9598 -17.1894 -17.1894 -13.1613 -13.1613 -11.9405 -11.9405 -11.5763 -11.5763 -7.2606 -7.2606 -6.9083 -6.9083 -2.1130 -2.1130 -1.2315 -1.2315 -0.8713 -0.8713 5.9000 5.9000 6.4042 6.4042 6.4845 6.4845 6.9011 6.9011 7.2406 7.2406 7.5217 7.5217 12.8223 12.8223 13.6064 13.6064 14.5404 14.5404 14.9498 14.9498 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5366-0.5283 ( 2483 PWs) bands (ev): -31.9598 -31.9598 -17.1896 -17.1896 -13.1612 -13.1612 -11.9402 -11.9402 -11.5758 -11.5758 -7.2527 -7.2527 -6.9169 -6.9169 -2.1165 -2.1165 -1.2336 -1.2336 -0.8707 -0.8707 5.9938 5.9938 6.1690 6.1690 6.5290 6.5290 7.0108 7.0108 7.1890 7.1890 7.6293 7.6293 12.7769 12.7769 13.7626 13.7626 14.1350 14.1350 14.9374 14.9374 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5366-0.2440 ( 2498 PWs) bands (ev): -31.9790 -31.9790 -17.2561 -17.2561 -13.0993 -13.0993 -11.8826 -11.8826 -11.5000 -11.5000 -7.2470 -7.2470 -6.9963 -6.9963 -1.8967 -1.8967 -1.1048 -1.1048 -0.7255 -0.7255 5.8768 5.8768 6.1587 6.1587 6.4710 6.4710 7.0060 7.0060 7.5202 7.5202 7.7343 7.7343 12.5784 12.5784 13.7124 13.7124 14.1013 14.1013 14.6886 14.6886 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5366 0.0402 ( 2487 PWs) bands (ev): -31.9869 -31.9869 -17.2834 -17.2834 -13.0732 -13.0732 -11.8398 -11.8398 -11.4890 -11.4890 -7.2840 -7.2840 -6.9852 -6.9852 -1.7940 -1.7940 -1.0280 -1.0280 -0.7124 -0.7124 6.0065 6.0065 6.1463 6.1463 6.4418 6.4418 7.0936 7.0936 7.4122 7.4122 7.6467 7.6467 13.0651 13.0651 13.3323 13.3323 13.9387 13.9387 14.6479 14.6479 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5366 0.3244 ( 2489 PWs) bands (ev): -31.9790 -31.9790 -17.2563 -17.2563 -13.0988 -13.0988 -11.8821 -11.8821 -11.5005 -11.5005 -7.3054 -7.3054 -6.9322 -6.9322 -1.9010 -1.9010 -1.1097 -1.1097 -0.7254 -0.7254 5.9800 5.9800 6.3174 6.3174 6.5138 6.5138 6.8319 6.8319 7.4448 7.4448 7.5169 7.5169 12.4775 12.4775 13.7610 13.7610 14.5712 14.5712 14.6179 14.6179 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5366-1.6652 ( 2482 PWs) bands (ev): -31.9598 -31.9598 -17.1896 -17.1896 -13.1616 -13.1616 -11.9409 -11.9409 -11.5756 -11.5756 -7.2421 -7.2421 -6.9243 -6.9243 -2.1164 -2.1164 -1.2310 -1.2310 -0.8699 -0.8699 5.8207 5.8207 6.4487 6.4487 6.5873 6.5873 6.7783 6.7783 7.2353 7.2353 7.5846 7.5846 12.4267 12.4267 13.5145 13.5145 14.8937 14.8937 15.3659 15.3659 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5366-1.3810 ( 2501 PWs) bands (ev): -31.9406 -31.9406 -17.1217 -17.1217 -13.2181 -13.2181 -11.9893 -11.9893 -11.6687 -11.6687 -7.2067 -7.2067 -6.8842 -6.8842 -2.2775 -2.2775 -1.4343 -1.4343 -1.0090 -1.0090 6.0579 6.0579 6.3160 6.3160 6.6807 6.6807 6.7801 6.7801 7.0549 7.0549 7.3716 7.3716 12.9022 12.9022 13.3358 13.3358 15.0063 15.0063 15.5234 15.5234 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5366-1.0967 ( 2499 PWs) bands (ev): -31.9326 -31.9326 -17.0932 -17.0932 -13.2377 -13.2377 -12.0207 -12.0207 -11.6984 -11.6984 -7.1878 -7.1878 -6.8793 -6.8793 -2.3177 -2.3177 -1.5562 -1.5562 -1.0389 -1.0389 5.9499 5.9499 6.3842 6.3842 6.6427 6.6427 6.7724 6.7724 7.0788 7.0788 7.3964 7.3964 12.9859 12.9859 13.9703 13.9703 14.4300 14.4300 15.2107 15.2107 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5366-0.8125 ( 2489 PWs) bands (ev): -31.9406 -31.9406 -17.1217 -17.1217 -13.2175 -13.2175 -11.9881 -11.9881 -11.6691 -11.6691 -7.2031 -7.2031 -6.8976 -6.8976 -2.2696 -2.2696 -1.4254 -1.4254 -1.0053 -1.0053 5.8345 5.8345 6.4282 6.4282 6.5601 6.5601 6.7743 6.7743 7.1907 7.1907 7.5408 7.5408 13.2162 13.2162 13.4516 13.4516 14.7128 14.7128 14.8727 14.8727 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.2252 0.3962 ( 2490 PWs) bands (ev): -31.9405 -31.9405 -17.1217 -17.1217 -13.2464 -13.2464 -12.0068 -12.0068 -11.5898 -11.5898 -7.4243 -7.4243 -6.6970 -6.6970 -2.3870 -2.3870 -1.3579 -1.3579 -0.9464 -0.9464 5.8710 5.8710 6.2744 6.2744 6.6485 6.6485 6.9956 6.9956 7.1404 7.1404 7.4115 7.4115 12.5389 12.5389 13.7453 13.7453 14.3362 14.3362 15.1295 15.1295 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.2252 0.6804 ( 2499 PWs) bands (ev): -31.9518 -31.9518 -17.1616 -17.1616 -13.2136 -13.2136 -11.9861 -11.9861 -11.5259 -11.5259 -7.4419 -7.4419 -6.7244 -6.7244 -2.2962 -2.2962 -1.2689 -1.2689 -0.8317 -0.8317 5.7751 5.7751 6.3005 6.3005 6.5561 6.5561 6.9146 6.9146 7.4271 7.4271 7.5265 7.5265 12.1485 12.1485 13.6866 13.6866 14.4880 14.4880 15.3175 15.3175 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.2252 0.9647 ( 2482 PWs) bands (ev): -31.9598 -31.9598 -17.1897 -17.1897 -13.1614 -13.1614 -11.9403 -11.9403 -11.5753 -11.5753 -7.2415 -7.2415 -6.9270 -6.9270 -2.1189 -2.1189 -1.2339 -1.2339 -0.8698 -0.8698 5.9906 5.9906 6.1191 6.1191 6.5558 6.5558 6.9955 6.9955 7.2287 7.2287 7.6465 7.6465 12.5587 12.5587 13.6374 13.6374 14.3895 14.3895 15.0548 15.0548 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.2252 1.2489 ( 2482 PWs) bands (ev): -31.9598 -31.9598 -17.1896 -17.1896 -13.1616 -13.1616 -11.9409 -11.9409 -11.5756 -11.5756 -7.2421 -7.2421 -6.9243 -6.9243 -2.1164 -2.1164 -1.2310 -1.2310 -0.8699 -0.8699 5.8207 5.8207 6.4487 6.4487 6.5873 6.5873 6.7783 6.7783 7.2353 7.2353 7.5846 7.5846 12.4267 12.4267 13.5145 13.5145 14.8937 14.8937 15.3659 15.3659 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.2252-0.7407 ( 2491 PWs) bands (ev): -31.9518 -31.9518 -17.1613 -17.1613 -13.2147 -13.2147 -11.9879 -11.9879 -11.5264 -11.5264 -7.4067 -7.4067 -6.7627 -6.7627 -2.2829 -2.2829 -1.2538 -1.2538 -0.8205 -0.8205 5.4711 5.4711 6.4733 6.4733 6.5909 6.5909 6.7795 6.7795 7.5042 7.5042 7.6187 7.6187 11.6929 11.6929 13.9696 13.9696 15.0501 15.0501 15.4016 15.4016 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.2252-0.4565 ( 2494 PWs) bands (ev): -31.9405 -31.9405 -17.1213 -17.1213 -13.2480 -13.2480 -12.0089 -12.0089 -11.5904 -11.5904 -7.3785 -7.3785 -6.7452 -6.7452 -2.3715 -2.3715 -1.3498 -1.3498 -0.9349 -0.9349 5.5345 5.5345 6.4675 6.4675 6.5850 6.5850 6.9399 6.9399 7.2648 7.2648 7.5129 7.5129 11.9296 11.9296 14.0149 14.0149 15.0968 15.0968 15.3666 15.3666 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.2252-0.1723 ( 2509 PWs) bands (ev): -31.9326 -31.9326 -17.0931 -17.0931 -13.2380 -13.2380 -12.0210 -12.0210 -11.6986 -11.6986 -7.1789 -7.1789 -6.8869 -6.8869 -2.3155 -2.3155 -1.5582 -1.5582 -1.0385 -1.0385 5.9198 5.9198 6.4681 6.4681 6.5770 6.5770 6.8067 6.8067 7.1018 7.1018 7.3301 7.3301 12.8646 12.8646 13.9498 13.9498 14.4722 14.4722 15.6742 15.6742 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.2252 0.1120 ( 2498 PWs) bands (ev): -31.9326 -31.9326 -17.0933 -17.0933 -13.2374 -13.2374 -12.0201 -12.0201 -11.6982 -11.6982 -7.1996 -7.1996 -6.8692 -6.8692 -2.3208 -2.3208 -1.5532 -1.5532 -1.0395 -1.0395 6.0968 6.0968 6.1457 6.1457 6.7443 6.7443 6.7798 6.7798 7.0146 7.0146 7.4732 7.4732 13.2186 13.2186 14.0102 14.0102 14.3512 14.3512 14.6646 14.6646 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9735 0.2641 ( 2486 PWs) bands (ev): -31.9405 -31.9405 -17.1217 -17.1217 -13.2463 -13.2463 -12.0067 -12.0067 -11.5900 -11.5900 -7.4235 -7.4235 -6.7001 -6.7001 -2.3823 -2.3823 -1.3558 -1.3558 -0.9458 -0.9458 5.7990 5.7990 6.3352 6.3352 6.5861 6.5861 7.0371 7.0371 7.2039 7.2039 7.3757 7.3757 12.6140 12.6140 13.6218 13.6218 14.4256 14.4256 15.1115 15.1115 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9735 0.5484 ( 2491 PWs) bands (ev): -31.9405 -31.9405 -17.1215 -17.1215 -13.2742 -13.2742 -12.0195 -12.0195 -11.5180 -11.5180 -7.5550 -7.5550 -6.5924 -6.5924 -2.4711 -2.4711 -1.3194 -1.3194 -0.8684 -0.8684 5.6421 5.6421 6.5453 6.5453 6.5792 6.5792 6.9338 6.9338 7.2307 7.2307 7.4087 7.4087 12.0834 12.0834 13.3969 13.3969 14.7848 14.7848 15.7974 15.7974 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9735 0.8326 ( 2491 PWs) bands (ev): -31.9405 -31.9405 -17.1216 -17.1216 -13.2469 -13.2469 -12.0074 -12.0074 -11.5899 -11.5899 -7.4121 -7.4121 -6.7082 -6.7082 -2.3858 -2.3858 -1.3570 -1.3570 -0.9435 -0.9435 5.7728 5.7728 6.3618 6.3618 6.6862 6.6862 6.8903 6.8903 7.1567 7.1567 7.4659 7.4659 12.2668 12.2668 14.0138 14.0138 14.4396 14.4396 15.1892 15.1892 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9735 1.1168 ( 2501 PWs) bands (ev): -31.9406 -31.9406 -17.1217 -17.1217 -13.2181 -13.2181 -11.9893 -11.9893 -11.6687 -11.6687 -7.2067 -7.2067 -6.8842 -6.8842 -2.2775 -2.2775 -1.4343 -1.4343 -1.0090 -1.0090 6.0579 6.0579 6.3160 6.3160 6.6807 6.6807 6.7801 6.7801 7.0549 7.0549 7.3716 7.3716 12.9022 12.9022 13.3358 13.3358 15.0063 15.0063 15.5234 15.5235 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9735-0.8728 ( 2494 PWs) bands (ev): -31.9405 -31.9405 -17.1213 -17.1213 -13.2480 -13.2480 -12.0089 -12.0089 -11.5904 -11.5904 -7.3785 -7.3785 -6.7452 -6.7452 -2.3715 -2.3715 -1.3498 -1.3498 -0.9349 -0.9349 5.5345 5.5345 6.4675 6.4675 6.5850 6.5850 6.9399 6.9399 7.2648 7.2648 7.5129 7.5129 11.9296 11.9296 14.0149 14.0149 15.0968 15.0968 15.3666 15.3666 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9735-0.5886 ( 2503 PWs) bands (ev): -31.9405 -31.9405 -17.1210 -17.1210 -13.2759 -13.2759 -12.0216 -12.0216 -11.5187 -11.5187 -7.5087 -7.5087 -6.6486 -6.6486 -2.4490 -2.4490 -1.2986 -1.2986 -0.8511 -0.8511 5.3048 5.3048 6.4605 6.4605 6.4728 6.4728 7.0154 7.0154 7.5121 7.5121 7.5963 7.5963 11.5250 11.5250 13.9877 13.9877 15.0316 15.0316 15.7208 15.7208 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9735-0.3043 ( 2498 PWs) bands (ev): -31.9405 -31.9405 -17.1213 -17.1213 -13.2474 -13.2474 -12.0081 -12.0081 -11.5905 -11.5905 -7.3909 -7.3909 -6.7360 -6.7360 -2.3681 -2.3681 -1.3487 -1.3487 -0.9371 -0.9371 5.5432 5.5432 6.4846 6.4846 6.5154 6.5154 7.0633 7.0633 7.2087 7.2087 7.4921 7.4921 12.1207 12.1207 13.9449 13.9449 15.0117 15.0117 15.2197 15.2197 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9735-0.0201 ( 2489 PWs) bands (ev): -31.9406 -31.9406 -17.1217 -17.1217 -13.2175 -13.2175 -11.9881 -11.9881 -11.6691 -11.6691 -7.2031 -7.2031 -6.8976 -6.8976 -2.2696 -2.2696 -1.4254 -1.4254 -1.0053 -1.0053 5.8345 5.8345 6.4282 6.4282 6.5601 6.5601 6.7743 6.7743 7.1907 7.1907 7.5408 7.5408 13.2162 13.2162 13.4516 13.4516 14.7128 14.7128 14.8727 14.8727 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7218 0.1321 ( 2477 PWs) bands (ev): -31.9598 -31.9598 -17.1894 -17.1894 -13.1612 -13.1612 -11.9402 -11.9402 -11.5762 -11.5762 -7.2604 -7.2604 -6.9094 -6.9094 -2.1141 -2.1141 -1.2326 -1.2326 -0.8713 -0.8713 5.9519 5.9519 6.2879 6.2879 6.4855 6.4855 7.0075 7.0075 7.1751 7.1751 7.5782 7.5782 12.9177 12.9177 13.7073 13.7073 14.1868 14.1868 14.8958 14.8958 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7218 0.4163 ( 2501 PWs) bands (ev): -31.9518 -31.9518 -17.1614 -17.1614 -13.2134 -13.2134 -11.9864 -11.9864 -11.5266 -11.5266 -7.4510 -7.4510 -6.7161 -6.7161 -2.2867 -2.2867 -1.2693 -1.2693 -0.8329 -0.8329 5.7475 5.7475 6.3589 6.3589 6.6067 6.6067 6.9854 6.9854 7.3295 7.3295 7.3774 7.3774 12.3743 12.3743 13.4211 13.4211 14.6280 14.6280 15.4545 15.4545 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7218 0.7005 ( 2492 PWs) bands (ev): -31.9405 -31.9405 -17.1215 -17.1215 -13.2467 -13.2467 -12.0073 -12.0073 -11.5903 -11.5903 -7.4101 -7.4101 -6.7159 -6.7159 -2.3745 -2.3745 -1.3520 -1.3520 -0.9419 -0.9419 5.6539 5.6539 6.4468 6.4468 6.5311 6.5311 7.0418 7.0418 7.2248 7.2248 7.4242 7.4242 12.3804 12.3804 13.8123 13.8123 14.6428 14.6428 15.1431 15.1431 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7218 0.9848 ( 2499 PWs) bands (ev): -31.9326 -31.9326 -17.0932 -17.0932 -13.2377 -13.2377 -12.0207 -12.0207 -11.6984 -11.6984 -7.1878 -7.1878 -6.8793 -6.8793 -2.3177 -2.3177 -1.5562 -1.5562 -1.0389 -1.0389 5.9499 5.9499 6.3842 6.3842 6.6427 6.6427 6.7724 6.7724 7.0788 7.0788 7.3964 7.3964 12.9859 12.9859 13.9703 13.9703 14.4300 14.4300 15.2107 15.2107 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7218-1.0049 ( 2509 PWs) bands (ev): -31.9326 -31.9326 -17.0931 -17.0931 -13.2380 -13.2380 -12.0210 -12.0210 -11.6986 -11.6986 -7.1789 -7.1789 -6.8869 -6.8869 -2.3155 -2.3155 -1.5582 -1.5582 -1.0385 -1.0385 5.9198 5.9198 6.4681 6.4681 6.5770 6.5770 6.8067 6.8067 7.1018 7.1018 7.3301 7.3301 12.8646 12.8646 13.9498 13.9498 14.4722 14.4722 15.6742 15.6742 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7218-0.7206 ( 2498 PWs) bands (ev): -31.9405 -31.9405 -17.1213 -17.1213 -13.2474 -13.2474 -12.0081 -12.0081 -11.5905 -11.5905 -7.3909 -7.3909 -6.7360 -6.7360 -2.3681 -2.3681 -1.3487 -1.3487 -0.9371 -0.9371 5.5432 5.5432 6.4846 6.4846 6.5154 6.5154 7.0633 7.0633 7.2087 7.2087 7.4921 7.4921 12.1207 12.1207 13.9449 13.9449 15.0117 15.0117 15.2197 15.2197 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7218-0.4364 ( 2488 PWs) bands (ev): -31.9518 -31.9518 -17.1612 -17.1612 -13.2138 -13.2138 -11.9871 -11.9871 -11.5268 -11.5268 -7.4372 -7.4372 -6.7311 -6.7311 -2.2811 -2.2811 -1.2630 -1.2630 -0.8284 -0.8284 5.6191 5.6191 6.4182 6.4182 6.5662 6.5662 7.0316 7.0316 7.3292 7.3292 7.4144 7.4144 12.0803 12.0803 13.7117 13.7117 14.8226 14.8226 15.4323 15.4323 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7218-0.1522 ( 2482 PWs) bands (ev): -31.9598 -31.9598 -17.1894 -17.1894 -13.1613 -13.1613 -11.9405 -11.9405 -11.5763 -11.5763 -7.2606 -7.2606 -6.9083 -6.9083 -2.1130 -2.1130 -1.2315 -1.2315 -0.8713 -0.8713 5.9000 5.9000 6.4042 6.4042 6.4845 6.4845 6.9011 6.9011 7.2406 7.2406 7.5217 7.5217 12.8223 12.8223 13.6064 13.6064 14.5404 14.5404 14.9498 14.9498 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4701 0.0000 ( 2483 PWs) bands (ev): -31.9869 -31.9869 -17.2826 -17.2826 -13.0749 -13.0749 -11.8421 -11.8421 -11.4890 -11.4890 -7.2394 -7.2394 -7.0259 -7.0259 -1.7960 -1.7960 -1.0314 -1.0314 -0.7119 -0.7119 6.0230 6.0230 6.3590 6.3590 6.3897 6.3897 6.9136 6.9136 7.4016 7.4016 7.6342 7.6342 13.2319 13.2319 13.4492 13.4492 13.9381 13.9381 14.6672 14.6672 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4701 0.2842 ( 2486 PWs) bands (ev): -31.9790 -31.9790 -17.2556 -17.2556 -13.0999 -13.0999 -11.8837 -11.8837 -11.5007 -11.5007 -7.2815 -7.2815 -6.9543 -6.9543 -1.9009 -1.9009 -1.1130 -1.1130 -0.7280 -0.7280 6.0830 6.0830 6.3778 6.3778 6.5363 6.5363 6.6673 6.6673 7.4277 7.4277 7.5203 7.5203 12.8381 12.8381 13.6600 13.6600 14.3837 14.3837 14.6449 14.6449 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4701 0.5685 ( 2482 PWs) bands (ev): -31.9598 -31.9598 -17.1894 -17.1894 -13.1613 -13.1613 -11.9405 -11.9405 -11.5763 -11.5763 -7.2606 -7.2606 -6.9083 -6.9083 -2.1130 -2.1130 -1.2315 -1.2315 -0.8713 -0.8713 5.9000 5.9000 6.4042 6.4042 6.4845 6.4845 6.9011 6.9011 7.2406 7.2406 7.5217 7.5217 12.8223 12.8223 13.6064 13.6064 14.5404 14.5404 14.9498 14.9498 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4701 0.8527 ( 2489 PWs) bands (ev): -31.9406 -31.9406 -17.1217 -17.1217 -13.2175 -13.2175 -11.9881 -11.9881 -11.6691 -11.6691 -7.2031 -7.2031 -6.8976 -6.8976 -2.2696 -2.2696 -1.4254 -1.4254 -1.0053 -1.0053 5.8345 5.8345 6.4282 6.4282 6.5601 6.5601 6.7743 6.7743 7.1907 7.1907 7.5408 7.5408 13.2162 13.2162 13.4516 13.4516 14.7128 14.7128 14.8727 14.8727 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4701-1.1369 ( 2498 PWs) bands (ev): -31.9326 -31.9326 -17.0933 -17.0933 -13.2374 -13.2374 -12.0201 -12.0201 -11.6982 -11.6982 -7.1996 -7.1996 -6.8692 -6.8692 -2.3208 -2.3208 -1.5532 -1.5532 -1.0395 -1.0395 6.0968 6.0968 6.1457 6.1457 6.7443 6.7443 6.7798 6.7798 7.0146 7.0146 7.4732 7.4732 13.2186 13.2186 14.0102 14.0102 14.3512 14.3512 14.6646 14.6646 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4701-0.8527 ( 2489 PWs) bands (ev): -31.9406 -31.9406 -17.1217 -17.1217 -13.2175 -13.2175 -11.9881 -11.9881 -11.6691 -11.6691 -7.2031 -7.2031 -6.8976 -6.8976 -2.2696 -2.2696 -1.4254 -1.4254 -1.0053 -1.0053 5.8345 5.8345 6.4282 6.4282 6.5601 6.5601 6.7743 6.7743 7.1907 7.1907 7.5408 7.5408 13.2162 13.2162 13.4516 13.4516 14.7128 14.7128 14.8727 14.8727 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4701-0.5685 ( 2482 PWs) bands (ev): -31.9598 -31.9598 -17.1894 -17.1894 -13.1613 -13.1613 -11.9405 -11.9405 -11.5763 -11.5763 -7.2606 -7.2606 -6.9083 -6.9083 -2.1130 -2.1130 -1.2315 -1.2315 -0.8713 -0.8713 5.9000 5.9000 6.4042 6.4042 6.4845 6.4845 6.9011 6.9011 7.2406 7.2406 7.5217 7.5217 12.8223 12.8223 13.6064 13.6064 14.5404 14.5404 14.9498 14.9498 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4701-0.2842 ( 2486 PWs) bands (ev): -31.9790 -31.9790 -17.2556 -17.2556 -13.0999 -13.0999 -11.8837 -11.8837 -11.5007 -11.5007 -7.2815 -7.2815 -6.9543 -6.9543 -1.9009 -1.9009 -1.1130 -1.1130 -0.7280 -0.7280 6.0830 6.0830 6.3778 6.3778 6.5363 6.5363 6.6673 6.6673 7.4277 7.4277 7.5203 7.5203 12.8381 12.8381 13.6600 13.6600 14.3837 14.3838 14.6449 14.8022 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4369-0.2641 ( 2486 PWs) bands (ev): -31.9790 -31.9790 -17.2557 -17.2557 -13.0999 -13.0999 -11.8835 -11.8835 -11.5004 -11.5004 -7.2595 -7.2595 -6.9797 -6.9797 -1.8987 -1.8987 -1.1096 -1.1096 -0.7273 -0.7273 5.9881 5.9881 6.2477 6.2477 6.5064 6.5064 6.8445 6.8445 7.4722 7.4722 7.6315 7.6315 12.7873 12.7873 13.6372 13.6372 14.2389 14.2389 14.6717 14.6717 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4369 0.0201 ( 2486 PWs) bands (ev): -31.9869 -31.9869 -17.2828 -17.2828 -13.0744 -13.0744 -11.8414 -11.8414 -11.4890 -11.4890 -7.2540 -7.2540 -7.0124 -7.0124 -1.7954 -1.7954 -1.0304 -1.0304 -0.7121 -0.7121 6.0191 6.0191 6.2669 6.2669 6.4251 6.4251 6.9725 6.9725 7.4146 7.4146 7.6304 7.6304 13.1759 13.1759 13.4274 13.4274 13.9134 13.9134 14.6531 14.6531 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4369 0.3043 ( 2479 PWs) bands (ev): -31.9790 -31.9790 -17.2558 -17.2558 -13.0994 -13.0994 -11.8831 -11.8831 -11.5007 -11.5007 -7.2994 -7.2994 -6.9357 -6.9357 -1.9018 -1.9018 -1.1130 -1.1130 -0.7272 -0.7272 6.0845 6.0845 6.4079 6.4079 6.5395 6.5395 6.6602 6.6602 7.4146 7.4146 7.4707 7.4707 12.6810 12.6810 13.7312 13.7312 14.5325 14.5325 14.6237 14.6237 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4369 0.5886 ( 2481 PWs) bands (ev): -31.9598 -31.9598 -17.1894 -17.1894 -13.1615 -13.1615 -11.9407 -11.9407 -11.5761 -11.5761 -7.2532 -7.2532 -6.9143 -6.9143 -2.1140 -2.1140 -1.2308 -1.2308 -0.8707 -0.8707 5.8467 5.8467 6.4792 6.4792 6.5471 6.5471 6.7795 6.7795 7.2560 7.2560 7.5308 7.5308 12.6041 12.6041 13.5562 13.5562 14.8336 14.8336 15.2030 15.2030 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4369-1.4011 ( 2490 PWs) bands (ev): -31.9406 -31.9406 -17.1217 -17.1217 -13.2178 -13.2178 -11.9887 -11.9887 -11.6689 -11.6689 -7.2050 -7.2050 -6.8908 -6.8908 -2.2736 -2.2736 -1.4298 -1.4298 -1.0072 -1.0072 5.9283 5.9283 6.3848 6.3848 6.6543 6.6543 6.7289 6.7289 7.1369 7.1369 7.4616 7.4616 13.0361 13.0361 13.3928 13.3928 14.9219 14.9219 15.1286 15.1286 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4369-1.1168 ( 2497 PWs) bands (ev): -31.9326 -31.9326 -17.0933 -17.0933 -13.2375 -13.2375 -12.0203 -12.0203 -11.6983 -11.6983 -7.1962 -7.1962 -6.8721 -6.8721 -2.3199 -2.3199 -1.5541 -1.5541 -1.0393 -1.0393 6.0143 6.0143 6.2559 6.2559 6.7096 6.7096 6.7758 6.7758 7.0376 7.0376 7.4524 7.4524 13.1391 13.1391 13.9960 13.9960 14.3768 14.3768 14.8273 14.8273 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4369-0.8326 ( 2485 PWs) bands (ev): -31.9406 -31.9406 -17.1218 -17.1218 -13.2173 -13.2173 -11.9878 -11.9878 -11.6691 -11.6691 -7.2023 -7.2023 -6.9004 -6.9004 -2.2680 -2.2680 -1.4236 -1.4236 -1.0045 -1.0045 5.8004 5.8004 6.4722 6.4722 6.4926 6.4926 6.7975 6.7975 7.2088 7.2088 7.5714 7.5714 13.3207 13.3207 13.4720 13.4720 14.5444 14.5444 14.8347 14.8347 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4369-0.5484 ( 2477 PWs) bands (ev): -31.9598 -31.9598 -17.1894 -17.1894 -13.1612 -13.1612 -11.9402 -11.9402 -11.5762 -11.5762 -7.2604 -7.2604 -6.9094 -6.9094 -2.1141 -2.1141 -1.2326 -1.2326 -0.8713 -0.8713 5.9519 5.9519 6.2879 6.2879 6.4855 6.4855 7.0075 7.0075 7.1751 7.1751 7.5782 7.5782 12.9177 12.9177 13.7073 13.7073 14.1868 14.1868 14.8958 14.8958 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1852-0.3962 ( 2486 PWs) bands (ev): -31.9869 -31.9869 -17.2828 -17.2828 -13.0744 -13.0744 -11.8414 -11.8414 -11.4890 -11.4890 -7.2540 -7.2540 -7.0124 -7.0124 -1.7954 -1.7954 -1.0304 -1.0304 -0.7121 -0.7121 6.0191 6.0191 6.2669 6.2669 6.4251 6.4251 6.9725 6.9725 7.4146 7.4146 7.6304 7.6304 13.1759 13.1759 13.4274 13.4274 13.9134 13.9134 14.6531 14.6531 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1852-0.1120 ( 2489 PWs) bands (ev): -32.0059 -32.0059 -17.3474 -17.3474 -13.0391 -13.0391 -11.7683 -11.7683 -11.3698 -11.3698 -7.4936 -7.4936 -6.8798 -6.8798 -1.6294 -1.6294 -0.8293 -0.8293 -0.5458 -0.5458 5.7034 5.7034 6.2800 6.2800 6.3179 6.3179 7.3199 7.3199 7.6699 7.6699 7.7115 7.7115 12.8514 12.8514 13.1843 13.1843 13.9319 13.9319 14.0062 14.0062 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1852 0.1723 ( 2494 PWs) bands (ev): -32.0059 -32.0059 -17.3477 -17.3477 -13.0381 -13.0381 -11.7672 -11.7672 -11.3701 -11.3701 -7.5186 -7.5186 -6.8533 -6.8533 -1.6328 -1.6328 -0.8333 -0.8333 -0.5468 -0.5468 5.7978 5.7978 6.2580 6.2580 6.3758 6.3758 7.2541 7.2541 7.5965 7.5965 7.6476 7.6476 12.9186 12.9186 13.4665 13.4665 13.7651 13.7651 13.9421 13.9421 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1852 0.4565 ( 2487 PWs) bands (ev): -31.9869 -31.9869 -17.2834 -17.2834 -13.0732 -13.0732 -11.8398 -11.8398 -11.4890 -11.4890 -7.2840 -7.2840 -6.9852 -6.9852 -1.7940 -1.7940 -1.0280 -1.0280 -0.7124 -0.7124 6.0065 6.0065 6.1463 6.1463 6.4418 6.4418 7.0936 7.0936 7.4122 7.4122 7.6467 7.6467 13.0651 13.0651 13.3323 13.3323 13.9387 13.9387 14.6479 14.6479 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1852-1.5331 ( 2482 PWs) bands (ev): -31.9598 -31.9598 -17.1897 -17.1897 -13.1614 -13.1614 -11.9403 -11.9403 -11.5753 -11.5753 -7.2415 -7.2415 -6.9270 -6.9270 -2.1189 -2.1189 -1.2339 -1.2339 -0.8698 -0.8698 5.9906 5.9906 6.1191 6.1191 6.5558 6.5558 6.9955 6.9955 7.2287 7.2287 7.6465 7.6465 12.5587 12.5587 13.6374 13.6374 14.3895 14.3895 15.0548 15.0548 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1852-1.2489 ( 2491 PWs) bands (ev): -31.9405 -31.9405 -17.1216 -17.1216 -13.2469 -13.2469 -12.0074 -12.0074 -11.5899 -11.5899 -7.4121 -7.4121 -6.7082 -6.7082 -2.3858 -2.3858 -1.3570 -1.3570 -0.9435 -0.9435 5.7728 5.7728 6.3618 6.3618 6.6862 6.6862 6.8903 6.8903 7.1567 7.1567 7.4659 7.4659 12.2668 12.2668 14.0138 14.0138 14.4396 14.4396 15.1892 15.1892 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1852-0.9647 ( 2492 PWs) bands (ev): -31.9405 -31.9405 -17.1215 -17.1215 -13.2467 -13.2467 -12.0073 -12.0073 -11.5903 -11.5903 -7.4101 -7.4101 -6.7159 -6.7159 -2.3745 -2.3745 -1.3520 -1.3520 -0.9419 -0.9419 5.6539 5.6539 6.4468 6.4468 6.5311 6.5311 7.0418 7.0418 7.2248 7.2248 7.4242 7.4242 12.3804 12.3804 13.8123 13.8123 14.6428 14.6428 15.1431 15.1431 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1852-0.6804 ( 2482 PWs) bands (ev): -31.9598 -31.9598 -17.1894 -17.1894 -13.1613 -13.1613 -11.9405 -11.9405 -11.5763 -11.5763 -7.2606 -7.2606 -6.9083 -6.9083 -2.1130 -2.1130 -1.2315 -1.2315 -0.8713 -0.8713 5.9000 5.9000 6.4042 6.4042 6.4845 6.4845 6.9011 6.9011 7.2406 7.2406 7.5217 7.5217 12.8223 12.8223 13.6064 13.6064 14.5404 14.5404 14.9498 14.9498 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0665-0.5283 ( 2479 PWs) bands (ev): -31.9790 -31.9790 -17.2558 -17.2558 -13.0994 -13.0994 -11.8831 -11.8831 -11.5007 -11.5007 -7.2994 -7.2994 -6.9357 -6.9357 -1.9018 -1.9018 -1.1130 -1.1130 -0.7272 -0.7272 6.0845 6.0845 6.4079 6.4079 6.5395 6.5395 6.6602 6.6602 7.4146 7.4146 7.4707 7.4707 12.6810 12.6810 13.7312 13.7312 14.5325 14.5325 14.6237 14.6237 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0665-0.2440 ( 2494 PWs) bands (ev): -32.0059 -32.0059 -17.3477 -17.3477 -13.0381 -13.0381 -11.7672 -11.7672 -11.3701 -11.3701 -7.5186 -7.5186 -6.8533 -6.8533 -1.6328 -1.6328 -0.8333 -0.8333 -0.5468 -0.5468 5.7978 5.7978 6.2580 6.2580 6.3758 6.3758 7.2541 7.2541 7.5965 7.5965 7.6476 7.6476 12.9186 12.9186 13.4665 13.4665 13.7651 13.7651 13.9421 13.9421 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0665 0.0402 ( 2484 PWs) bands (ev): -32.0170 -32.0170 -17.3853 -17.3853 -13.0264 -13.0264 -11.7261 -11.7261 -11.2684 -11.2684 -7.6986 -7.6986 -6.7554 -6.7554 -1.5686 -1.5686 -0.7138 -0.7138 -0.3988 -0.3988 5.6496 5.6496 6.2660 6.2660 6.2765 6.2765 7.4178 7.4178 7.7099 7.7099 7.7489 7.7489 12.5763 12.5763 13.5202 13.5202 13.7147 13.7147 13.7379 13.7379 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0665 0.3244 ( 2495 PWs) bands (ev): -32.0059 -32.0059 -17.3484 -17.3484 -13.0362 -13.0362 -11.7649 -11.7649 -11.3701 -11.3701 -7.5414 -7.5414 -6.8353 -6.8353 -1.6311 -1.6311 -0.8303 -0.8303 -0.5453 -0.5453 5.7732 5.7732 6.2119 6.2119 6.3255 6.3255 7.3702 7.3702 7.5992 7.5992 7.6810 7.6810 13.0095 13.0095 13.1674 13.1674 13.9166 13.9166 14.0369 14.0369 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0665-1.6652 ( 2492 PWs) bands (ev): -31.9790 -31.9790 -17.2566 -17.2566 -13.0986 -13.0986 -11.8816 -11.8816 -11.4997 -11.4997 -7.2551 -7.2551 -6.9907 -6.9907 -1.8959 -1.8959 -1.1015 -1.1015 -0.7236 -0.7236 5.8047 5.8047 6.1277 6.1277 6.4494 6.4494 7.0948 7.0948 7.5452 7.5452 7.7740 7.7740 12.3892 12.3892 13.8428 13.8428 14.0054 14.0054 14.6836 14.6836 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0665-1.3810 ( 2499 PWs) bands (ev): -31.9518 -31.9518 -17.1616 -17.1616 -13.2141 -13.2141 -11.9868 -11.9868 -11.5258 -11.5258 -7.4238 -7.4238 -6.7435 -6.7435 -2.2947 -2.2947 -1.2625 -1.2625 -0.8266 -0.8266 5.6290 5.6290 6.4269 6.4269 6.5033 6.5033 6.8429 6.8429 7.4867 7.4867 7.6256 7.6256 11.8692 11.8692 13.9442 13.9442 14.6002 14.6002 15.3237 15.3237 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0665-1.0967 ( 2499 PWs) bands (ev): -31.9405 -31.9405 -17.1212 -17.1212 -13.2750 -13.2750 -12.0206 -12.0206 -11.5183 -11.5183 -7.5325 -7.5325 -6.6199 -6.6199 -2.4600 -2.4600 -1.3090 -1.3090 -0.8599 -0.8599 5.4560 5.4560 6.5143 6.5143 6.5247 6.5247 6.9609 6.9609 7.4068 7.4068 7.4875 7.4875 11.7542 11.7542 13.7868 13.7868 14.8772 14.8772 15.6861 15.6864 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0665-0.8125 ( 2488 PWs) bands (ev): -31.9518 -31.9518 -17.1612 -17.1612 -13.2138 -13.2138 -11.9871 -11.9871 -11.5268 -11.5268 -7.4372 -7.4372 -6.7311 -6.7311 -2.2811 -2.2811 -1.2630 -1.2630 -0.8284 -0.8284 5.6191 5.6191 6.4182 6.4182 6.5662 6.5662 7.0316 7.0316 7.3292 7.3292 7.4144 7.4144 12.0803 12.0803 13.7117 13.7117 14.8226 14.8226 15.4323 15.4323 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3182-0.6603 ( 2481 PWs) bands (ev): -31.9598 -31.9598 -17.1894 -17.1894 -13.1615 -13.1615 -11.9407 -11.9407 -11.5761 -11.5761 -7.2532 -7.2532 -6.9143 -6.9143 -2.1140 -2.1140 -1.2308 -1.2308 -0.8707 -0.8707 5.8467 5.8467 6.4792 6.4792 6.5471 6.5471 6.7795 6.7795 7.2560 7.2560 7.5308 7.5308 12.6041 12.6041 13.5562 13.5562 14.8336 14.8336 15.2030 15.2030 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3182-0.3761 ( 2487 PWs) bands (ev): -31.9869 -31.9869 -17.2834 -17.2834 -13.0732 -13.0732 -11.8398 -11.8398 -11.4890 -11.4890 -7.2840 -7.2840 -6.9852 -6.9852 -1.7940 -1.7940 -1.0280 -1.0280 -0.7124 -0.7124 6.0065 6.0065 6.1463 6.1463 6.4418 6.4418 7.0936 7.0936 7.4122 7.4122 7.6467 7.6467 13.0651 13.0651 13.3323 13.3323 13.9387 13.9387 14.6479 14.6479 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3182-0.0919 ( 2495 PWs) bands (ev): -32.0059 -32.0059 -17.3484 -17.3484 -13.0362 -13.0362 -11.7649 -11.7649 -11.3701 -11.3701 -7.5414 -7.5414 -6.8353 -6.8353 -1.6311 -1.6311 -0.8303 -0.8303 -0.5453 -0.5453 5.7732 5.7732 6.2119 6.2119 6.3255 6.3255 7.3702 7.3702 7.5992 7.5992 7.6810 7.6810 13.0095 13.0095 13.1674 13.1674 13.9166 13.9166 14.0369 14.0369 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3182 0.1923 ( 2491 PWs) bands (ev): -32.0059 -32.0059 -17.3487 -17.3487 -13.0353 -13.0353 -11.7638 -11.7638 -11.3704 -11.3704 -7.5633 -7.5633 -6.8120 -6.8120 -1.6346 -1.6346 -0.8343 -0.8343 -0.5463 -0.5463 5.8800 5.8800 6.1935 6.1935 6.3845 6.3845 7.2295 7.2295 7.5808 7.5808 7.6230 7.6230 13.0121 13.0121 13.5474 13.5474 13.7096 13.7096 13.9725 13.9725 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3182-1.7973 ( 2489 PWs) bands (ev): -31.9869 -31.9869 -17.2840 -17.2840 -13.0721 -13.0721 -11.8382 -11.8382 -11.4890 -11.4890 -7.3094 -7.3094 -6.9626 -6.9626 -1.7925 -1.7925 -1.0255 -1.0255 -0.7127 -0.7127 5.9936 5.9936 6.0530 6.0530 6.4598 6.4598 7.2010 7.2010 7.3701 7.3701 7.6888 7.6888 12.9795 12.9795 13.2111 13.2111 14.0425 14.0425 14.6494 14.6494 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3182-1.5130 ( 2485 PWs) bands (ev): -31.9598 -31.9598 -17.1898 -17.1898 -13.1615 -13.1615 -11.9406 -11.9406 -11.5751 -11.5751 -7.2333 -7.2333 -6.9337 -6.9337 -2.1198 -2.1198 -1.2332 -1.2332 -0.8692 -0.8692 5.9065 5.9065 6.2001 6.2001 6.5667 6.5667 6.9654 6.9654 7.2459 7.2459 7.6387 7.6387 12.3999 12.3999 13.5415 13.5415 14.6440 14.6440 15.1551 15.1551 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3182-1.2288 ( 2496 PWs) bands (ev): -31.9405 -31.9405 -17.1214 -17.1214 -13.2476 -13.2476 -12.0083 -12.0083 -11.5901 -11.5901 -7.3932 -7.3932 -6.7281 -6.7281 -2.3794 -2.3794 -1.3537 -1.3537 -0.9388 -0.9388 5.6345 5.6345 6.4402 6.4402 6.6725 6.6725 6.8474 6.8474 7.2260 7.2260 7.4980 7.4980 12.0389 12.0389 14.0410 14.0410 14.8254 14.8254 15.2720 15.2720 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3182-0.9446 ( 2498 PWs) bands (ev): -31.9405 -31.9405 -17.1213 -17.1213 -13.2474 -13.2474 -12.0081 -12.0081 -11.5905 -11.5905 -7.3909 -7.3909 -6.7360 -6.7360 -2.3681 -2.3681 -1.3487 -1.3487 -0.9371 -0.9371 5.5432 5.5432 6.4846 6.4846 6.5154 6.5154 7.0633 7.0633 7.2087 7.2087 7.4921 7.4921 12.1207 12.1207 13.9449 13.9449 15.0117 15.0117 15.2197 15.2197 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.4436 0.2641 ( 2490 PWs) bands (ev): -31.9406 -31.9406 -17.1217 -17.1217 -13.2178 -13.2178 -11.9887 -11.9887 -11.6689 -11.6689 -7.2050 -7.2050 -6.8908 -6.8908 -2.2736 -2.2736 -1.4298 -1.4298 -1.0072 -1.0072 5.9283 5.9283 6.3848 6.3848 6.6543 6.6543 6.7289 6.7289 7.1369 7.1369 7.4616 7.4616 13.0361 13.0361 13.3928 13.3928 14.9219 14.9219 15.1286 15.1286 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.4436 0.5484 ( 2482 PWs) bands (ev): -31.9598 -31.9598 -17.1897 -17.1897 -13.1614 -13.1614 -11.9403 -11.9403 -11.5753 -11.5753 -7.2415 -7.2415 -6.9270 -6.9270 -2.1189 -2.1189 -1.2339 -1.2339 -0.8698 -0.8698 5.9906 5.9906 6.1191 6.1191 6.5558 6.5558 6.9955 6.9955 7.2287 7.2287 7.6465 7.6465 12.5587 12.5587 13.6374 13.6374 14.3895 14.3895 15.0548 15.0548 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.4436 0.8326 ( 2492 PWs) bands (ev): -31.9790 -31.9790 -17.2566 -17.2566 -13.0986 -13.0986 -11.8816 -11.8816 -11.4997 -11.4997 -7.2551 -7.2551 -6.9907 -6.9907 -1.8959 -1.8959 -1.1015 -1.1015 -0.7236 -0.7236 5.8047 5.8047 6.1277 6.1277 6.4494 6.4494 7.0948 7.0948 7.5452 7.5452 7.7740 7.7740 12.3892 12.3892 13.8428 13.8428 14.0054 14.0054 14.6836 14.6836 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.4436 1.1168 ( 2489 PWs) bands (ev): -31.9869 -31.9869 -17.2840 -17.2840 -13.0721 -13.0721 -11.8382 -11.8382 -11.4890 -11.4890 -7.3094 -7.3094 -6.9626 -6.9626 -1.7925 -1.7925 -1.0255 -1.0255 -0.7127 -0.7127 5.9936 5.9936 6.0530 6.0530 6.4598 6.4598 7.2010 7.2010 7.3701 7.3701 7.6888 7.6888 12.9795 12.9795 13.2111 13.2111 14.0425 14.0425 14.6494 14.6494 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.4436-0.8728 ( 2481 PWs) bands (ev): -31.9790 -31.9790 -17.2567 -17.2567 -13.0982 -13.0982 -11.8812 -11.8812 -11.5001 -11.5001 -7.2968 -7.2968 -6.9449 -6.9449 -1.8990 -1.8990 -1.1049 -1.1049 -0.7235 -0.7235 5.8635 5.8635 6.2247 6.2247 6.4774 6.4774 6.9923 6.9923 7.4950 7.4950 7.6264 7.6264 12.3355 12.3355 13.7835 13.7835 14.4315 14.4315 14.6318 14.6318 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.4436-0.5886 ( 2483 PWs) bands (ev): -31.9598 -31.9598 -17.1898 -17.1898 -13.1616 -13.1616 -11.9408 -11.9408 -11.5752 -11.5752 -7.2336 -7.2336 -6.9326 -6.9326 -2.1188 -2.1188 -1.2320 -1.2320 -0.8692 -0.8692 5.8409 5.8409 6.3244 6.3244 6.5827 6.5827 6.8809 6.8809 7.2401 7.2401 7.6207 7.6207 12.3526 12.3526 13.5026 13.5026 14.8330 14.8330 15.2309 15.2309 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.4436-0.3043 ( 2504 PWs) bands (ev): -31.9406 -31.9406 -17.1217 -17.1217 -13.2183 -13.2183 -11.9896 -11.9896 -11.6687 -11.6687 -7.2074 -7.2074 -6.8815 -6.8815 -2.2791 -2.2791 -1.4361 -1.4361 -1.0097 -1.0097 6.1718 6.1718 6.2253 6.2253 6.6780 6.6780 6.8504 6.8504 6.9920 6.9920 7.3299 7.3299 12.8546 12.8546 13.3133 13.3133 15.0406 15.0406 15.7140 15.7140 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.4436-0.0201 ( 2509 PWs) bands (ev): -31.9326 -31.9326 -17.0931 -17.0931 -13.2380 -13.2380 -12.0210 -12.0210 -11.6986 -11.6986 -7.1789 -7.1789 -6.8869 -6.8869 -2.3155 -2.3155 -1.5582 -1.5582 -1.0385 -1.0385 5.9198 5.9198 6.4681 6.4681 6.5770 6.5770 6.8067 6.8067 7.1018 7.1018 7.3301 7.3301 12.8646 12.8646 13.9498 13.9498 14.4722 14.4722 15.6742 15.6742 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.1919 0.1321 ( 2497 PWs) bands (ev): -31.9326 -31.9326 -17.0933 -17.0933 -13.2375 -13.2375 -12.0203 -12.0203 -11.6983 -11.6983 -7.1962 -7.1962 -6.8721 -6.8721 -2.3199 -2.3199 -1.5541 -1.5541 -1.0393 -1.0393 6.0143 6.0143 6.2559 6.2559 6.7096 6.7096 6.7758 6.7758 7.0376 7.0376 7.4524 7.4524 13.1391 13.1391 13.9960 13.9960 14.3768 14.3768 14.8273 14.8273 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.1919 0.4163 ( 2491 PWs) bands (ev): -31.9405 -31.9405 -17.1216 -17.1216 -13.2469 -13.2469 -12.0074 -12.0074 -11.5899 -11.5899 -7.4121 -7.4121 -6.7082 -6.7082 -2.3858 -2.3858 -1.3570 -1.3570 -0.9435 -0.9435 5.7728 5.7728 6.3618 6.3618 6.6862 6.6862 6.8903 6.8903 7.1567 7.1567 7.4659 7.4659 12.2668 12.2668 14.0138 14.0138 14.4396 14.4396 15.1892 15.1892 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.1919 0.7005 ( 2499 PWs) bands (ev): -31.9518 -31.9518 -17.1616 -17.1616 -13.2141 -13.2141 -11.9868 -11.9868 -11.5258 -11.5258 -7.4238 -7.4238 -6.7435 -6.7435 -2.2947 -2.2947 -1.2625 -1.2625 -0.8266 -0.8266 5.6290 5.6290 6.4269 6.4269 6.5033 6.5033 6.8429 6.8429 7.4867 7.4867 7.6256 7.6256 11.8692 11.8692 13.9442 13.9442 14.6002 14.6002 15.3237 15.3237 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.1919 0.9848 ( 2485 PWs) bands (ev): -31.9598 -31.9598 -17.1898 -17.1898 -13.1615 -13.1615 -11.9406 -11.9406 -11.5751 -11.5751 -7.2333 -7.2333 -6.9337 -6.9337 -2.1198 -2.1198 -1.2332 -1.2332 -0.8692 -0.8692 5.9065 5.9065 6.2001 6.2001 6.5667 6.5667 6.9654 6.9654 7.2459 7.2459 7.6387 7.6387 12.3999 12.3999 13.5415 13.5415 14.6440 14.6440 15.1551 15.1551 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.1919-1.0049 ( 2483 PWs) bands (ev): -31.9598 -31.9598 -17.1898 -17.1898 -13.1616 -13.1616 -11.9408 -11.9408 -11.5752 -11.5752 -7.2336 -7.2336 -6.9326 -6.9326 -2.1188 -2.1188 -1.2320 -1.2320 -0.8692 -0.8692 5.8409 5.8409 6.3244 6.3244 6.5827 6.5827 6.8809 6.8809 7.2401 7.2401 7.6207 7.6207 12.3526 12.3526 13.5026 13.5026 14.8330 14.8330 15.2309 15.2309 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.1919-0.7206 ( 2501 PWs) bands (ev): -31.9518 -31.9518 -17.1615 -17.1615 -13.2146 -13.2146 -11.9875 -11.9875 -11.5260 -11.5260 -7.4088 -7.4088 -6.7597 -6.7597 -2.2892 -2.2892 -1.2562 -1.2562 -0.8219 -0.8219 5.5121 5.5121 6.4709 6.4709 6.5911 6.5911 6.7292 6.7292 7.5175 7.5175 7.6682 7.6682 11.7068 11.7068 13.9948 13.9948 14.8504 14.8504 15.4038 15.4038 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.1919-0.4364 ( 2496 PWs) bands (ev): -31.9405 -31.9405 -17.1214 -17.1214 -13.2476 -13.2476 -12.0083 -12.0083 -11.5901 -11.5901 -7.3932 -7.3932 -6.7281 -6.7281 -2.3794 -2.3794 -1.3537 -1.3537 -0.9388 -0.9388 5.6345 5.6345 6.4402 6.4402 6.6725 6.6725 6.8474 6.8474 7.2260 7.2260 7.4980 7.4980 12.0389 12.0389 14.0410 14.0410 14.8254 14.8254 15.2720 15.2720 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.1919-0.1522 ( 2499 PWs) bands (ev): -31.9326 -31.9326 -17.0932 -17.0932 -13.2377 -13.2377 -12.0207 -12.0207 -11.6984 -11.6984 -7.1878 -7.1878 -6.8793 -6.8793 -2.3177 -2.3177 -1.5562 -1.5562 -1.0389 -1.0389 5.9499 5.9499 6.3842 6.3842 6.6427 6.6427 6.7724 6.7724 7.0788 7.0788 7.3964 7.3964 12.9859 12.9859 13.9703 13.9703 14.4300 14.4300 15.2107 15.2107 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9403 0.0000 ( 2485 PWs) bands (ev): -31.9406 -31.9406 -17.1218 -17.1218 -13.2173 -13.2173 -11.9878 -11.9878 -11.6691 -11.6691 -7.2023 -7.2023 -6.9004 -6.9004 -2.2680 -2.2680 -1.4236 -1.4236 -1.0045 -1.0045 5.8004 5.8004 6.4722 6.4722 6.4926 6.4926 6.7975 6.7975 7.2088 7.2088 7.5714 7.5714 13.3207 13.3207 13.4720 13.4720 14.5444 14.5444 14.8347 14.8347 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9403 0.2842 ( 2492 PWs) bands (ev): -31.9405 -31.9405 -17.1215 -17.1215 -13.2467 -13.2467 -12.0073 -12.0073 -11.5903 -11.5903 -7.4101 -7.4101 -6.7159 -6.7159 -2.3745 -2.3745 -1.3520 -1.3520 -0.9419 -0.9419 5.6539 5.6539 6.4468 6.4468 6.5311 6.5311 7.0418 7.0418 7.2248 7.2248 7.4242 7.4242 12.3804 12.3804 13.8123 13.8123 14.6428 14.6428 15.1430 15.1431 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9403 0.5685 ( 2499 PWs) bands (ev): -31.9405 -31.9405 -17.1212 -17.1212 -13.2750 -13.2750 -12.0206 -12.0206 -11.5183 -11.5183 -7.5325 -7.5325 -6.6199 -6.6199 -2.4600 -2.4600 -1.3090 -1.3090 -0.8599 -0.8599 5.4560 5.4560 6.5143 6.5143 6.5247 6.5247 6.9609 6.9609 7.4068 7.4068 7.4875 7.4875 11.7542 11.7542 13.7868 13.7868 14.8772 14.8772 15.6858 15.6861 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9403 0.8527 ( 2496 PWs) bands (ev): -31.9405 -31.9405 -17.1214 -17.1214 -13.2476 -13.2476 -12.0083 -12.0083 -11.5901 -11.5901 -7.3932 -7.3932 -6.7281 -6.7281 -2.3794 -2.3794 -1.3537 -1.3537 -0.9388 -0.9388 5.6345 5.6345 6.4402 6.4402 6.6725 6.6725 6.8474 6.8474 7.2260 7.2260 7.4980 7.4980 12.0389 12.0389 14.0410 14.0410 14.8254 14.8254 15.2720 15.2720 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9403-1.1369 ( 2504 PWs) bands (ev): -31.9406 -31.9406 -17.1217 -17.1217 -13.2183 -13.2183 -11.9896 -11.9896 -11.6687 -11.6687 -7.2074 -7.2074 -6.8815 -6.8815 -2.2791 -2.2791 -1.4361 -1.4361 -1.0097 -1.0097 6.1718 6.1718 6.2253 6.2253 6.6780 6.6780 6.8504 6.8504 6.9920 6.9920 7.3299 7.3299 12.8546 12.8546 13.3133 13.3133 15.0406 15.0406 15.7140 15.7140 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9403-0.8527 ( 2496 PWs) bands (ev): -31.9405 -31.9405 -17.1214 -17.1214 -13.2476 -13.2476 -12.0083 -12.0083 -11.5901 -11.5901 -7.3932 -7.3932 -6.7281 -6.7281 -2.3794 -2.3794 -1.3537 -1.3537 -0.9388 -0.9388 5.6345 5.6345 6.4402 6.4402 6.6725 6.6725 6.8474 6.8474 7.2260 7.2260 7.4980 7.4980 12.0389 12.0389 14.0410 14.0410 14.8254 14.8254 15.2720 15.2720 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9403-0.5685 ( 2499 PWs) bands (ev): -31.9405 -31.9405 -17.1212 -17.1212 -13.2750 -13.2750 -12.0206 -12.0206 -11.5183 -11.5183 -7.5325 -7.5325 -6.6199 -6.6199 -2.4600 -2.4600 -1.3090 -1.3090 -0.8599 -0.8599 5.4560 5.4560 6.5143 6.5143 6.5247 6.5247 6.9609 6.9609 7.4068 7.4068 7.4875 7.4875 11.7542 11.7542 13.7868 13.7868 14.8772 14.8772 15.6861 15.6863 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9403-0.2842 ( 2492 PWs) bands (ev): -31.9405 -31.9405 -17.1215 -17.1215 -13.2467 -13.2467 -12.0073 -12.0073 -11.5903 -11.5903 -7.4101 -7.4101 -6.7159 -6.7159 -2.3745 -2.3745 -1.3520 -1.3520 -0.9419 -0.9419 5.6539 5.6539 6.4468 6.4468 6.5311 6.5311 7.0418 7.0418 7.2248 7.2248 7.4242 7.4242 12.3804 12.3804 13.8123 13.8123 14.6428 14.6428 15.1430 15.1430 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6886-0.1321 ( 2477 PWs) bands (ev): -31.9598 -31.9598 -17.1894 -17.1894 -13.1612 -13.1612 -11.9402 -11.9402 -11.5762 -11.5762 -7.2604 -7.2604 -6.9094 -6.9094 -2.1141 -2.1141 -1.2326 -1.2326 -0.8713 -0.8713 5.9519 5.9519 6.2879 6.2879 6.4855 6.4855 7.0075 7.0075 7.1751 7.1751 7.5782 7.5782 12.9177 12.9177 13.7073 13.7073 14.1868 14.1868 14.8958 14.8958 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6886 0.1522 ( 2482 PWs) bands (ev): -31.9598 -31.9598 -17.1894 -17.1894 -13.1613 -13.1613 -11.9405 -11.9405 -11.5763 -11.5763 -7.2606 -7.2606 -6.9083 -6.9083 -2.1130 -2.1130 -1.2315 -1.2315 -0.8713 -0.8713 5.9000 5.9000 6.4042 6.4042 6.4845 6.4845 6.9011 6.9011 7.2406 7.2406 7.5217 7.5217 12.8223 12.8223 13.6064 13.6064 14.5404 14.5404 14.9498 14.9498 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6886 0.4364 ( 2488 PWs) bands (ev): -31.9518 -31.9518 -17.1612 -17.1612 -13.2138 -13.2138 -11.9871 -11.9871 -11.5268 -11.5268 -7.4372 -7.4372 -6.7311 -6.7311 -2.2811 -2.2811 -1.2630 -1.2630 -0.8284 -0.8284 5.6191 5.6191 6.4182 6.4182 6.5662 6.5662 7.0316 7.0316 7.3292 7.3292 7.4144 7.4144 12.0803 12.0803 13.7117 13.7117 14.8226 14.8226 15.4323 15.4323 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6886 0.7206 ( 2498 PWs) bands (ev): -31.9405 -31.9405 -17.1213 -17.1213 -13.2474 -13.2474 -12.0081 -12.0081 -11.5905 -11.5905 -7.3909 -7.3909 -6.7360 -6.7360 -2.3681 -2.3681 -1.3487 -1.3487 -0.9371 -0.9371 5.5432 5.5432 6.4846 6.4846 6.5154 6.5154 7.0633 7.0633 7.2087 7.2087 7.4921 7.4921 12.1207 12.1207 13.9449 13.9449 15.0117 15.0117 15.2197 15.2197 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6886-1.2690 ( 2509 PWs) bands (ev): -31.9326 -31.9326 -17.0931 -17.0931 -13.2380 -13.2380 -12.0210 -12.0210 -11.6986 -11.6986 -7.1789 -7.1789 -6.8869 -6.8869 -2.3155 -2.3155 -1.5582 -1.5582 -1.0385 -1.0385 5.9198 5.9198 6.4681 6.4681 6.5770 6.5770 6.8067 6.8067 7.1018 7.1018 7.3301 7.3301 12.8646 12.8646 13.9498 13.9498 14.4722 14.4722 15.6742 15.6742 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6886-0.9848 ( 2499 PWs) bands (ev): -31.9326 -31.9326 -17.0932 -17.0932 -13.2377 -13.2377 -12.0207 -12.0207 -11.6984 -11.6984 -7.1878 -7.1878 -6.8793 -6.8793 -2.3177 -2.3177 -1.5562 -1.5562 -1.0389 -1.0389 5.9499 5.9499 6.3842 6.3842 6.6427 6.6427 6.7724 6.7724 7.0788 7.0788 7.3964 7.3964 12.9859 12.9859 13.9703 13.9703 14.4300 14.4300 15.2107 15.2107 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6886-0.7005 ( 2492 PWs) bands (ev): -31.9405 -31.9405 -17.1215 -17.1215 -13.2467 -13.2467 -12.0073 -12.0073 -11.5903 -11.5903 -7.4101 -7.4101 -6.7159 -6.7159 -2.3745 -2.3745 -1.3520 -1.3520 -0.9419 -0.9419 5.6539 5.6539 6.4468 6.4468 6.5311 6.5311 7.0418 7.0418 7.2248 7.2248 7.4242 7.4242 12.3804 12.3804 13.8123 13.8123 14.6428 14.6428 15.1430 15.1431 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6886-0.4163 ( 2501 PWs) bands (ev): -31.9518 -31.9518 -17.1614 -17.1614 -13.2134 -13.2134 -11.9864 -11.9864 -11.5266 -11.5266 -7.4510 -7.4510 -6.7161 -6.7161 -2.2867 -2.2867 -1.2693 -1.2693 -0.8329 -0.8329 5.7475 5.7475 6.3589 6.3589 6.6067 6.6067 6.9854 6.9854 7.3295 7.3295 7.3774 7.3774 12.3743 12.3743 13.4211 13.4211 14.6280 14.6280 15.4545 15.4545 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6553-0.3962 ( 2495 PWs) bands (ev): -31.9518 -31.9518 -17.1615 -17.1615 -13.2133 -13.2133 -11.9859 -11.9859 -11.5262 -11.5262 -7.4529 -7.4529 -6.7134 -6.7134 -2.2929 -2.2929 -1.2718 -1.2718 -0.8343 -0.8343 5.8321 5.8321 6.2845 6.2845 6.6017 6.6017 6.9392 6.9392 7.3700 7.3700 7.4279 7.4279 12.4270 12.4270 13.3665 13.3665 14.5305 14.5305 15.4450 15.4450 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6553-0.1120 ( 2483 PWs) bands (ev): -31.9598 -31.9598 -17.1896 -17.1896 -13.1612 -13.1612 -11.9402 -11.9402 -11.5758 -11.5758 -7.2527 -7.2527 -6.9169 -6.9169 -2.1165 -2.1165 -1.2336 -1.2336 -0.8707 -0.8707 5.9938 5.9938 6.1690 6.1690 6.5290 6.5290 7.0108 7.0108 7.1890 7.1890 7.6293 7.6293 12.7769 12.7769 13.7626 13.7626 14.1350 14.1350 14.9374 14.9374 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6553 0.1723 ( 2481 PWs) bands (ev): -31.9598 -31.9598 -17.1894 -17.1894 -13.1615 -13.1615 -11.9407 -11.9407 -11.5761 -11.5761 -7.2532 -7.2532 -6.9143 -6.9143 -2.1140 -2.1140 -1.2308 -1.2308 -0.8707 -0.8707 5.8467 5.8467 6.4792 6.4792 6.5471 6.5471 6.7795 6.7795 7.2560 7.2560 7.5308 7.5308 12.6041 12.6041 13.5562 13.5562 14.8336 14.8336 15.2030 15.2030 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6553 0.4565 ( 2491 PWs) bands (ev): -31.9518 -31.9518 -17.1612 -17.1612 -13.2144 -13.2144 -11.9877 -11.9877 -11.5267 -11.5267 -7.4188 -7.4188 -6.7505 -6.7505 -2.2796 -2.2796 -1.2565 -1.2565 -0.8232 -0.8232 5.5133 5.5133 6.4849 6.4849 6.5139 6.5139 6.9384 6.9384 7.4402 7.4402 7.5010 7.5010 11.8265 11.8265 13.8939 13.8939 15.0633 15.0633 15.4103 15.4103 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6553-1.5331 ( 2497 PWs) bands (ev): -31.9405 -31.9405 -17.1212 -17.1212 -13.2479 -13.2479 -12.0088 -12.0088 -11.5905 -11.5905 -7.3774 -7.3774 -6.7485 -6.7485 -2.3668 -2.3668 -1.3478 -1.3478 -0.9342 -0.9342 5.5009 5.5009 6.4900 6.4900 6.5176 6.5176 7.0373 7.0373 7.2345 7.2345 7.5197 7.5197 11.9588 11.9588 13.9892 13.9892 15.1564 15.1564 15.3916 15.3916 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6553-1.2489 ( 2499 PWs) bands (ev): -31.9326 -31.9326 -17.0931 -17.0931 -13.2381 -13.2381 -12.0212 -12.0212 -11.6986 -11.6986 -7.1751 -7.1751 -6.8901 -6.8901 -2.3147 -2.3147 -1.5591 -1.5591 -1.0383 -1.0383 5.9121 5.9121 6.5015 6.5015 6.5391 6.5391 6.8417 6.8417 7.1011 7.1011 7.2996 7.2996 12.8205 12.8205 13.9421 13.9421 14.4867 14.4867 16.0682 16.0682 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6553-0.9647 ( 2497 PWs) bands (ev): -31.9326 -31.9326 -17.0933 -17.0933 -13.2375 -13.2375 -12.0203 -12.0203 -11.6983 -11.6983 -7.1962 -7.1962 -6.8721 -6.8721 -2.3199 -2.3199 -1.5541 -1.5541 -1.0393 -1.0393 6.0143 6.0143 6.2559 6.2559 6.7096 6.7096 6.7758 6.7758 7.0376 7.0376 7.4524 7.4524 13.1391 13.1391 13.9960 13.9960 14.3768 14.3768 14.8273 14.8273 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6553-0.6804 ( 2486 PWs) bands (ev): -31.9405 -31.9405 -17.1217 -17.1217 -13.2463 -13.2463 -12.0067 -12.0067 -11.5900 -11.5900 -7.4235 -7.4235 -6.7001 -6.7001 -2.3823 -2.3823 -1.3558 -1.3558 -0.9458 -0.9458 5.7990 5.7990 6.3352 6.3352 6.5861 6.5861 7.0371 7.0371 7.2039 7.2039 7.3757 7.3757 12.6140 12.6140 13.6218 13.6218 14.4256 14.4256 15.1115 15.1115 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4037-0.5283 ( 2483 PWs) bands (ev): -31.9598 -31.9598 -17.1896 -17.1896 -13.1612 -13.1612 -11.9402 -11.9402 -11.5758 -11.5758 -7.2527 -7.2527 -6.9169 -6.9169 -2.1165 -2.1165 -1.2336 -1.2336 -0.8707 -0.8707 5.9938 5.9938 6.1690 6.1690 6.5290 6.5290 7.0108 7.0108 7.1890 7.1890 7.6293 7.6293 12.7769 12.7769 13.7626 13.7626 14.1350 14.1350 14.9374 14.9374 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4037-0.2440 ( 2498 PWs) bands (ev): -31.9790 -31.9790 -17.2561 -17.2561 -13.0993 -13.0993 -11.8826 -11.8826 -11.5000 -11.5000 -7.2470 -7.2470 -6.9963 -6.9963 -1.8967 -1.8967 -1.1048 -1.1048 -0.7255 -0.7255 5.8768 5.8768 6.1587 6.1587 6.4710 6.4710 7.0060 7.0060 7.5202 7.5202 7.7343 7.7343 12.5784 12.5784 13.7124 13.7124 14.1013 14.1013 14.6886 14.6886 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4037 0.0402 ( 2487 PWs) bands (ev): -31.9869 -31.9869 -17.2834 -17.2834 -13.0732 -13.0732 -11.8398 -11.8398 -11.4890 -11.4890 -7.2840 -7.2840 -6.9852 -6.9852 -1.7940 -1.7940 -1.0280 -1.0280 -0.7124 -0.7124 6.0065 6.0065 6.1463 6.1463 6.4418 6.4418 7.0936 7.0936 7.4122 7.4122 7.6467 7.6467 13.0651 13.0651 13.3323 13.3323 13.9387 13.9387 14.6479 14.6479 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4037 0.3244 ( 2489 PWs) bands (ev): -31.9790 -31.9790 -17.2563 -17.2563 -13.0988 -13.0988 -11.8821 -11.8821 -11.5005 -11.5005 -7.3054 -7.3054 -6.9322 -6.9322 -1.9010 -1.9010 -1.1097 -1.1097 -0.7254 -0.7254 5.9800 5.9800 6.3174 6.3174 6.5138 6.5138 6.8319 6.8319 7.4448 7.4448 7.5169 7.5169 12.4775 12.4775 13.7610 13.7610 14.5712 14.5712 14.6179 14.6179 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4037-1.6652 ( 2482 PWs) bands (ev): -31.9598 -31.9598 -17.1896 -17.1896 -13.1616 -13.1616 -11.9409 -11.9409 -11.5756 -11.5756 -7.2421 -7.2421 -6.9243 -6.9243 -2.1164 -2.1164 -1.2310 -1.2310 -0.8699 -0.8699 5.8207 5.8207 6.4487 6.4487 6.5873 6.5873 6.7783 6.7783 7.2353 7.2353 7.5846 7.5846 12.4267 12.4267 13.5145 13.5145 14.8937 14.8937 15.3659 15.3659 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4037-1.3810 ( 2501 PWs) bands (ev): -31.9406 -31.9406 -17.1217 -17.1217 -13.2181 -13.2181 -11.9893 -11.9893 -11.6687 -11.6687 -7.2067 -7.2067 -6.8842 -6.8842 -2.2775 -2.2775 -1.4343 -1.4343 -1.0090 -1.0090 6.0579 6.0579 6.3160 6.3160 6.6807 6.6807 6.7801 6.7801 7.0549 7.0549 7.3716 7.3716 12.9022 12.9022 13.3358 13.3358 15.0063 15.0063 15.5234 15.5234 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4037-1.0967 ( 2499 PWs) bands (ev): -31.9326 -31.9326 -17.0932 -17.0932 -13.2377 -13.2377 -12.0207 -12.0207 -11.6984 -11.6984 -7.1878 -7.1878 -6.8793 -6.8793 -2.3177 -2.3177 -1.5562 -1.5562 -1.0389 -1.0389 5.9499 5.9499 6.3842 6.3842 6.6427 6.6427 6.7724 6.7724 7.0788 7.0788 7.3964 7.3964 12.9859 12.9859 13.9703 13.9703 14.4300 14.4300 15.2107 15.2107 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4037-0.8125 ( 2489 PWs) bands (ev): -31.9406 -31.9406 -17.1217 -17.1217 -13.2175 -13.2175 -11.9881 -11.9881 -11.6691 -11.6691 -7.2031 -7.2031 -6.8976 -6.8976 -2.2696 -2.2696 -1.4254 -1.4254 -1.0053 -1.0053 5.8345 5.8345 6.4282 6.4282 6.5601 6.5601 6.7743 6.7743 7.1907 7.1907 7.5408 7.5408 13.2162 13.2162 13.4516 13.4516 14.7128 14.7128 14.8727 14.8727 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1520-0.6603 ( 2481 PWs) bands (ev): -31.9598 -31.9598 -17.1894 -17.1894 -13.1615 -13.1615 -11.9407 -11.9407 -11.5761 -11.5761 -7.2532 -7.2532 -6.9143 -6.9143 -2.1140 -2.1140 -1.2308 -1.2308 -0.8707 -0.8707 5.8467 5.8467 6.4792 6.4792 6.5471 6.5471 6.7795 6.7795 7.2560 7.2560 7.5308 7.5308 12.6041 12.6041 13.5562 13.5562 14.8336 14.8336 15.2030 15.2030 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1520-0.3761 ( 2487 PWs) bands (ev): -31.9869 -31.9869 -17.2834 -17.2834 -13.0732 -13.0732 -11.8398 -11.8398 -11.4890 -11.4890 -7.2840 -7.2840 -6.9852 -6.9852 -1.7940 -1.7940 -1.0280 -1.0280 -0.7124 -0.7124 6.0065 6.0065 6.1463 6.1463 6.4418 6.4418 7.0936 7.0936 7.4122 7.4122 7.6467 7.6467 13.0651 13.0651 13.3323 13.3323 13.9387 13.9387 14.6479 14.6479 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1520-0.0919 ( 2495 PWs) bands (ev): -32.0059 -32.0059 -17.3484 -17.3484 -13.0362 -13.0362 -11.7649 -11.7649 -11.3701 -11.3701 -7.5414 -7.5414 -6.8353 -6.8353 -1.6311 -1.6311 -0.8303 -0.8303 -0.5453 -0.5453 5.7732 5.7732 6.2119 6.2119 6.3255 6.3255 7.3702 7.3702 7.5992 7.5992 7.6810 7.6810 13.0095 13.0095 13.1674 13.1674 13.9166 13.9166 14.0369 14.0369 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1520 0.1923 ( 2491 PWs) bands (ev): -32.0059 -32.0059 -17.3487 -17.3487 -13.0353 -13.0353 -11.7638 -11.7638 -11.3704 -11.3704 -7.5633 -7.5633 -6.8120 -6.8120 -1.6346 -1.6346 -0.8343 -0.8343 -0.5463 -0.5463 5.8800 5.8800 6.1935 6.1935 6.3845 6.3845 7.2295 7.2295 7.5808 7.5808 7.6230 7.6230 13.0121 13.0121 13.5474 13.5474 13.7096 13.7096 13.9725 13.9725 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1520-1.7973 ( 2489 PWs) bands (ev): -31.9869 -31.9869 -17.2840 -17.2840 -13.0721 -13.0721 -11.8382 -11.8382 -11.4890 -11.4890 -7.3094 -7.3094 -6.9626 -6.9626 -1.7925 -1.7925 -1.0255 -1.0255 -0.7127 -0.7127 5.9936 5.9936 6.0530 6.0530 6.4598 6.4598 7.2010 7.2010 7.3701 7.3701 7.6888 7.6888 12.9795 12.9795 13.2111 13.2111 14.0425 14.0425 14.6494 14.6494 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1520-1.5130 ( 2485 PWs) bands (ev): -31.9598 -31.9598 -17.1898 -17.1898 -13.1615 -13.1615 -11.9406 -11.9406 -11.5751 -11.5751 -7.2333 -7.2333 -6.9337 -6.9337 -2.1198 -2.1198 -1.2332 -1.2332 -0.8692 -0.8692 5.9065 5.9065 6.2001 6.2001 6.5667 6.5667 6.9654 6.9654 7.2459 7.2459 7.6387 7.6387 12.3999 12.3999 13.5415 13.5415 14.6440 14.6440 15.1551 15.1551 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1520-1.2288 ( 2496 PWs) bands (ev): -31.9405 -31.9405 -17.1214 -17.1214 -13.2476 -13.2476 -12.0083 -12.0083 -11.5901 -11.5901 -7.3932 -7.3932 -6.7281 -6.7281 -2.3794 -2.3794 -1.3537 -1.3537 -0.9388 -0.9388 5.6345 5.6345 6.4402 6.4402 6.6725 6.6725 6.8474 6.8474 7.2260 7.2260 7.4980 7.4980 12.0389 12.0389 14.0410 14.0410 14.8254 14.8254 15.2720 15.2720 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1520-0.9446 ( 2498 PWs) bands (ev): -31.9405 -31.9405 -17.1213 -17.1213 -13.2474 -13.2474 -12.0081 -12.0081 -11.5905 -11.5905 -7.3909 -7.3909 -6.7360 -6.7360 -2.3681 -2.3681 -1.3487 -1.3487 -0.9371 -0.9371 5.5432 5.5432 6.4846 6.4846 6.5154 6.5154 7.0633 7.0633 7.2087 7.2087 7.4921 7.4921 12.1207 12.1207 13.9449 13.9449 15.0117 15.0117 15.2197 15.2197 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0997-0.7924 ( 2491 PWs) bands (ev): -31.9518 -31.9518 -17.1612 -17.1612 -13.2144 -13.2144 -11.9877 -11.9877 -11.5267 -11.5267 -7.4188 -7.4188 -6.7505 -6.7505 -2.2796 -2.2796 -1.2565 -1.2565 -0.8232 -0.8232 5.5133 5.5133 6.4849 6.4849 6.5139 6.5139 6.9384 6.9384 7.4402 7.4402 7.5010 7.5010 11.8265 11.8265 13.8939 13.8939 15.0633 15.0633 15.4103 15.4103 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0997-0.5082 ( 2489 PWs) bands (ev): -31.9790 -31.9790 -17.2563 -17.2563 -13.0988 -13.0988 -11.8821 -11.8821 -11.5005 -11.5005 -7.3054 -7.3054 -6.9322 -6.9322 -1.9010 -1.9010 -1.1097 -1.1097 -0.7254 -0.7254 5.9800 5.9800 6.3174 6.3174 6.5138 6.5138 6.8319 6.8319 7.4448 7.4448 7.5169 7.5169 12.4775 12.4775 13.7610 13.7610 14.5712 14.5712 14.6179 14.6179 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0997-0.2240 ( 2491 PWs) bands (ev): -32.0059 -32.0059 -17.3487 -17.3487 -13.0353 -13.0353 -11.7638 -11.7638 -11.3704 -11.3704 -7.5633 -7.5633 -6.8120 -6.8120 -1.6346 -1.6346 -0.8343 -0.8343 -0.5463 -0.5463 5.8800 5.8800 6.1935 6.1935 6.3845 6.3845 7.2295 7.2295 7.5808 7.5808 7.6230 7.6230 13.0121 13.0121 13.5474 13.5474 13.7096 13.7096 13.9725 13.9725 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0997 0.0603 ( 2477 PWs) bands (ev): -32.0170 -32.0170 -17.3864 -17.3864 -13.0228 -13.0228 -11.7222 -11.7222 -11.2684 -11.2684 -7.7481 -7.7481 -6.7075 -6.7075 -1.5764 -1.5764 -0.7191 -0.7191 -0.3992 -0.3992 5.8261 5.8261 6.2887 6.2887 6.3001 6.3001 7.1525 7.1525 7.6727 7.6727 7.7112 7.7112 12.9066 12.9066 13.5639 13.5639 13.7589 13.7589 13.7828 13.7828 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0997-1.9293 ( 2491 PWs) bands (ev): -32.0059 -32.0059 -17.3492 -17.3492 -13.0339 -13.0339 -11.7622 -11.7622 -11.3704 -11.3704 -7.5779 -7.5779 -6.8007 -6.8007 -1.6333 -1.6333 -0.8322 -0.8322 -0.5453 -0.5453 5.8877 5.8877 6.1184 6.1184 6.3478 6.3478 7.4456 7.4456 7.4693 7.4693 7.6425 7.6425 12.9924 12.9924 13.4339 13.4339 13.8391 13.8391 14.0404 14.0404 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0997-1.6451 ( 2492 PWs) bands (ev): -31.9790 -31.9790 -17.2568 -17.2568 -13.0982 -13.0982 -11.8810 -11.8810 -11.4998 -11.4998 -7.2768 -7.2768 -6.9683 -6.9683 -1.8969 -1.8969 -1.1015 -1.1015 -0.7228 -0.7228 5.7987 5.7987 6.1537 6.1537 6.4518 6.4518 7.0888 7.0888 7.5352 7.5352 7.7308 7.7308 12.3015 12.3015 13.8319 13.8319 14.1720 14.1720 14.6596 14.6596 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0997-1.3609 ( 2501 PWs) bands (ev): -31.9518 -31.9518 -17.1615 -17.1615 -13.2146 -13.2146 -11.9875 -11.9875 -11.5260 -11.5260 -7.4088 -7.4088 -6.7597 -6.7597 -2.2892 -2.2892 -1.2562 -1.2562 -0.8219 -0.8219 5.5121 5.5121 6.4709 6.4709 6.5911 6.5911 6.7292 6.7292 7.5174 7.5174 7.6682 7.6682 11.7068 11.7068 13.9948 13.9948 14.8504 14.8504 15.4038 15.4038 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0997-1.0766 ( 2503 PWs) bands (ev): -31.9405 -31.9405 -17.1210 -17.1210 -13.2759 -13.2759 -12.0216 -12.0216 -11.5187 -11.5187 -7.5087 -7.5087 -6.6486 -6.6486 -2.4490 -2.4490 -1.2986 -1.2986 -0.8511 -0.8511 5.3048 5.3048 6.4605 6.4605 6.4728 6.4728 7.0154 7.0154 7.5121 7.5121 7.5963 7.5963 11.5250 11.5250 13.9877 13.9877 15.0316 15.0316 15.7208 15.7208 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.6621 0.1321 ( 2497 PWs) bands (ev): -31.9405 -31.9405 -17.1212 -17.1212 -13.2479 -13.2479 -12.0088 -12.0088 -11.5905 -11.5905 -7.3774 -7.3774 -6.7485 -6.7485 -2.3668 -2.3668 -1.3478 -1.3478 -0.9342 -0.9342 5.5009 5.5009 6.4900 6.4900 6.5176 6.5176 7.0373 7.0373 7.2345 7.2345 7.5197 7.5197 11.9588 11.9588 13.9892 13.9892 15.1564 15.1564 15.3916 15.3916 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.6621 0.4163 ( 2482 PWs) bands (ev): -31.9598 -31.9598 -17.1896 -17.1896 -13.1616 -13.1616 -11.9409 -11.9409 -11.5756 -11.5756 -7.2421 -7.2421 -6.9243 -6.9243 -2.1164 -2.1164 -1.2310 -1.2310 -0.8699 -0.8699 5.8207 5.8207 6.4487 6.4487 6.5873 6.5873 6.7783 6.7783 7.2353 7.2353 7.5846 7.5846 12.4267 12.4267 13.5145 13.5145 14.8937 14.8937 15.3659 15.3659 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.6621 0.7005 ( 2489 PWs) bands (ev): -31.9869 -31.9869 -17.2840 -17.2840 -13.0721 -13.0721 -11.8382 -11.8382 -11.4890 -11.4890 -7.3094 -7.3094 -6.9626 -6.9626 -1.7925 -1.7925 -1.0255 -1.0255 -0.7127 -0.7127 5.9936 5.9936 6.0530 6.0530 6.4598 6.4598 7.2010 7.2010 7.3701 7.3701 7.6888 7.6888 12.9795 12.9795 13.2111 13.2111 14.0425 14.0425 14.6494 14.6494 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.6621 0.9848 ( 2491 PWs) bands (ev): -32.0059 -32.0059 -17.3492 -17.3492 -13.0339 -13.0339 -11.7622 -11.7622 -11.3704 -11.3704 -7.5779 -7.5779 -6.8007 -6.8007 -1.6333 -1.6333 -0.8322 -0.8322 -0.5453 -0.5453 5.8877 5.8877 6.1184 6.1184 6.3478 6.3478 7.4456 7.4456 7.4693 7.4693 7.6425 7.6425 12.9924 12.9924 13.4339 13.4339 13.8391 13.8391 14.0404 14.0404 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.6621-1.0049 ( 2486 PWs) bands (ev): -32.0059 -32.0059 -17.3493 -17.3493 -13.0335 -13.0335 -11.7617 -11.7617 -11.3706 -11.3706 -7.5863 -7.5863 -6.7917 -6.7917 -1.6348 -1.6348 -0.8339 -0.8339 -0.5457 -0.5457 5.9527 5.9527 6.0937 6.0937 6.3724 6.3724 7.3064 7.3064 7.5507 7.5507 7.6074 7.6074 13.0046 13.0046 13.6107 13.6107 13.7302 13.7302 14.0134 14.0134 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.6621-0.7206 ( 2490 PWs) bands (ev): -31.9869 -31.9869 -17.2842 -17.2842 -13.0716 -13.0716 -11.8375 -11.8375 -11.4890 -11.4890 -7.3190 -7.3190 -6.9542 -6.9542 -1.7919 -1.7919 -1.0245 -1.0245 -0.7128 -0.7128 5.9973 5.9973 6.0089 6.0089 6.4699 6.4699 7.2484 7.2484 7.3403 7.3403 7.7095 7.7095 12.9505 12.9505 13.1584 13.1584 14.1058 14.1058 14.6484 14.6484 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.6621-0.4364 ( 2483 PWs) bands (ev): -31.9598 -31.9598 -17.1898 -17.1898 -13.1616 -13.1616 -11.9408 -11.9408 -11.5752 -11.5752 -7.2336 -7.2336 -6.9326 -6.9326 -2.1188 -2.1188 -1.2320 -1.2320 -0.8692 -0.8692 5.8409 5.8409 6.3244 6.3244 6.5827 6.5827 6.8809 6.8809 7.2401 7.2401 7.6207 7.6207 12.3526 12.3526 13.5026 13.5026 14.8330 14.8330 15.2309 15.2309 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.6621-0.1522 ( 2494 PWs) bands (ev): -31.9405 -31.9405 -17.1213 -17.1213 -13.2480 -13.2480 -12.0089 -12.0089 -11.5904 -11.5904 -7.3785 -7.3785 -6.7452 -6.7452 -2.3715 -2.3715 -1.3498 -1.3498 -0.9349 -0.9349 5.5345 5.5345 6.4675 6.4675 6.5850 6.5850 6.9399 6.9399 7.2648 7.2648 7.5129 7.5129 11.9296 11.9296 14.0149 14.0149 15.0968 15.0968 15.3666 15.3666 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4104 0.0000 ( 2499 PWs) bands (ev): -31.9326 -31.9326 -17.0931 -17.0931 -13.2381 -13.2381 -12.0212 -12.0212 -11.6986 -11.6986 -7.1751 -7.1751 -6.8901 -6.8901 -2.3147 -2.3147 -1.5591 -1.5591 -1.0383 -1.0383 5.9121 5.9121 6.5015 6.5015 6.5391 6.5391 6.8417 6.8417 7.1011 7.1011 7.2996 7.2996 12.8205 12.8205 13.9421 13.9421 14.4867 14.4867 16.0682 16.0682 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4104 0.2842 ( 2501 PWs) bands (ev): -31.9406 -31.9406 -17.1217 -17.1217 -13.2181 -13.2181 -11.9893 -11.9893 -11.6687 -11.6687 -7.2067 -7.2067 -6.8842 -6.8842 -2.2775 -2.2775 -1.4343 -1.4343 -1.0090 -1.0090 6.0579 6.0579 6.3160 6.3160 6.6807 6.6807 6.7801 6.7801 7.0549 7.0549 7.3716 7.3716 12.9022 12.9022 13.3358 13.3358 15.0063 15.0063 15.5234 15.5234 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4104 0.5685 ( 2485 PWs) bands (ev): -31.9598 -31.9598 -17.1898 -17.1898 -13.1615 -13.1615 -11.9406 -11.9406 -11.5751 -11.5751 -7.2333 -7.2333 -6.9337 -6.9337 -2.1198 -2.1198 -1.2332 -1.2332 -0.8692 -0.8692 5.9065 5.9065 6.2001 6.2001 6.5667 6.5667 6.9654 6.9654 7.2459 7.2459 7.6387 7.6387 12.3999 12.3999 13.5415 13.5415 14.6440 14.6440 15.1551 15.1551 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4104 0.8527 ( 2492 PWs) bands (ev): -31.9790 -31.9790 -17.2568 -17.2568 -13.0982 -13.0982 -11.8810 -11.8810 -11.4998 -11.4998 -7.2768 -7.2768 -6.9683 -6.9683 -1.8969 -1.8969 -1.1015 -1.1015 -0.7228 -0.7228 5.7987 5.7987 6.1537 6.1537 6.4518 6.4518 7.0888 7.0888 7.5352 7.5352 7.7308 7.7308 12.3015 12.3015 13.8319 13.8319 14.1720 14.1720 14.6596 14.6596 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4104-1.1369 ( 2490 PWs) bands (ev): -31.9869 -31.9869 -17.2842 -17.2842 -13.0716 -13.0716 -11.8375 -11.8375 -11.4890 -11.4890 -7.3190 -7.3190 -6.9542 -6.9542 -1.7919 -1.7919 -1.0245 -1.0245 -0.7128 -0.7128 5.9973 5.9973 6.0089 6.0089 6.4699 6.4699 7.2484 7.2484 7.3403 7.3403 7.7095 7.7095 12.9505 12.9505 13.1584 13.1584 14.1058 14.1058 14.6484 14.6484 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4104-0.8527 ( 2492 PWs) bands (ev): -31.9790 -31.9790 -17.2568 -17.2568 -13.0982 -13.0982 -11.8810 -11.8810 -11.4998 -11.4998 -7.2768 -7.2768 -6.9683 -6.9683 -1.8969 -1.8969 -1.1015 -1.1015 -0.7228 -0.7228 5.7987 5.7987 6.1537 6.1537 6.4518 6.4518 7.0888 7.0888 7.5352 7.5352 7.7308 7.7308 12.3015 12.3015 13.8319 13.8319 14.1720 14.1720 14.6596 14.6596 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4104-0.5685 ( 2485 PWs) bands (ev): -31.9598 -31.9598 -17.1898 -17.1898 -13.1615 -13.1615 -11.9406 -11.9406 -11.5751 -11.5751 -7.2333 -7.2333 -6.9337 -6.9337 -2.1198 -2.1198 -1.2332 -1.2332 -0.8692 -0.8692 5.9065 5.9065 6.2001 6.2001 6.5667 6.5667 6.9654 6.9654 7.2459 7.2459 7.6387 7.6387 12.3999 12.3999 13.5415 13.5415 14.6440 14.6440 15.1551 15.1551 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4104-0.2842 ( 2501 PWs) bands (ev): -31.9406 -31.9406 -17.1217 -17.1217 -13.2181 -13.2181 -11.9893 -11.9893 -11.6687 -11.6687 -7.2067 -7.2067 -6.8842 -6.8842 -2.2775 -2.2775 -1.4343 -1.4343 -1.0090 -1.0090 6.0579 6.0579 6.3160 6.3160 6.6807 6.6807 6.7801 6.7801 7.0549 7.0549 7.3716 7.3716 12.9022 12.9022 13.3358 13.3358 15.0063 15.0063 15.5234 15.5234 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.1587-0.1321 ( 2497 PWs) bands (ev): -31.9326 -31.9326 -17.0933 -17.0933 -13.2375 -13.2375 -12.0203 -12.0203 -11.6983 -11.6983 -7.1962 -7.1962 -6.8721 -6.8721 -2.3199 -2.3199 -1.5541 -1.5541 -1.0393 -1.0393 6.0143 6.0143 6.2559 6.2559 6.7096 6.7096 6.7758 6.7758 7.0376 7.0376 7.4524 7.4524 13.1391 13.1391 13.9960 13.9960 14.3768 14.3768 14.8273 14.8273 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.1587 0.1522 ( 2499 PWs) bands (ev): -31.9326 -31.9326 -17.0932 -17.0932 -13.2377 -13.2377 -12.0207 -12.0207 -11.6984 -11.6984 -7.1878 -7.1878 -6.8793 -6.8793 -2.3177 -2.3177 -1.5562 -1.5562 -1.0389 -1.0389 5.9499 5.9499 6.3842 6.3842 6.6427 6.6427 6.7724 6.7724 7.0788 7.0788 7.3964 7.3964 12.9859 12.9859 13.9703 13.9703 14.4300 14.4300 15.2107 15.2107 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.1587 0.4364 ( 2496 PWs) bands (ev): -31.9405 -31.9405 -17.1214 -17.1214 -13.2476 -13.2476 -12.0083 -12.0083 -11.5901 -11.5901 -7.3932 -7.3932 -6.7281 -6.7281 -2.3794 -2.3794 -1.3537 -1.3537 -0.9388 -0.9388 5.6345 5.6345 6.4402 6.4402 6.6725 6.6725 6.8474 6.8474 7.2260 7.2260 7.4980 7.4980 12.0389 12.0389 14.0410 14.0410 14.8254 14.8254 15.2720 15.2720 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.1587 0.7206 ( 2501 PWs) bands (ev): -31.9518 -31.9518 -17.1615 -17.1615 -13.2146 -13.2146 -11.9875 -11.9875 -11.5260 -11.5260 -7.4088 -7.4088 -6.7597 -6.7597 -2.2892 -2.2892 -1.2562 -1.2562 -0.8219 -0.8219 5.5121 5.5121 6.4709 6.4709 6.5911 6.5911 6.7292 6.7292 7.5175 7.5175 7.6682 7.6682 11.7068 11.7068 13.9948 13.9948 14.8504 14.8504 15.4038 15.4038 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.1587-1.2690 ( 2483 PWs) bands (ev): -31.9598 -31.9598 -17.1898 -17.1898 -13.1616 -13.1616 -11.9408 -11.9408 -11.5752 -11.5752 -7.2336 -7.2336 -6.9326 -6.9326 -2.1188 -2.1188 -1.2320 -1.2320 -0.8692 -0.8692 5.8409 5.8409 6.3244 6.3244 6.5827 6.5827 6.8809 6.8809 7.2401 7.2401 7.6207 7.6207 12.3526 12.3526 13.5026 13.5026 14.8330 14.8330 15.2309 15.2309 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.1587-0.9848 ( 2485 PWs) bands (ev): -31.9598 -31.9598 -17.1898 -17.1898 -13.1615 -13.1615 -11.9406 -11.9406 -11.5751 -11.5751 -7.2333 -7.2333 -6.9337 -6.9337 -2.1198 -2.1198 -1.2332 -1.2332 -0.8692 -0.8692 5.9065 5.9065 6.2001 6.2001 6.5667 6.5667 6.9654 6.9654 7.2459 7.2459 7.6387 7.6387 12.3999 12.3999 13.5415 13.5415 14.6440 14.6440 15.1551 15.1551 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.1587-0.7005 ( 2499 PWs) bands (ev): -31.9518 -31.9518 -17.1616 -17.1616 -13.2141 -13.2141 -11.9868 -11.9868 -11.5258 -11.5258 -7.4238 -7.4238 -6.7435 -6.7435 -2.2947 -2.2947 -1.2625 -1.2625 -0.8266 -0.8266 5.6290 5.6290 6.4269 6.4269 6.5033 6.5033 6.8429 6.8429 7.4867 7.4867 7.6256 7.6256 11.8692 11.8692 13.9442 13.9442 14.6002 14.6002 15.3237 15.3237 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.1587-0.4163 ( 2491 PWs) bands (ev): -31.9405 -31.9405 -17.1216 -17.1216 -13.2469 -13.2469 -12.0074 -12.0074 -11.5899 -11.5899 -7.4121 -7.4121 -6.7082 -6.7082 -2.3858 -2.3858 -1.3570 -1.3570 -0.9435 -0.9435 5.7728 5.7728 6.3618 6.3618 6.6862 6.6862 6.8903 6.8903 7.1567 7.1567 7.4659 7.4659 12.2668 12.2668 14.0138 14.0138 14.4396 14.4396 15.1892 15.1892 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9070-0.2641 ( 2486 PWs) bands (ev): -31.9405 -31.9405 -17.1217 -17.1217 -13.2463 -13.2463 -12.0067 -12.0067 -11.5900 -11.5900 -7.4235 -7.4235 -6.7001 -6.7001 -2.3823 -2.3823 -1.3558 -1.3558 -0.9458 -0.9458 5.7990 5.7990 6.3352 6.3352 6.5861 6.5861 7.0371 7.0371 7.2039 7.2039 7.3757 7.3757 12.6140 12.6140 13.6218 13.6218 14.4256 14.4256 15.1115 15.1115 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9070 0.0201 ( 2489 PWs) bands (ev): -31.9406 -31.9406 -17.1217 -17.1217 -13.2175 -13.2175 -11.9881 -11.9881 -11.6691 -11.6691 -7.2031 -7.2031 -6.8976 -6.8976 -2.2696 -2.2696 -1.4254 -1.4254 -1.0053 -1.0053 5.8345 5.8345 6.4282 6.4282 6.5601 6.5601 6.7743 6.7743 7.1907 7.1907 7.5408 7.5408 13.2162 13.2162 13.4516 13.4516 14.7128 14.7128 14.8727 14.8727 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9070 0.3043 ( 2498 PWs) bands (ev): -31.9405 -31.9405 -17.1213 -17.1213 -13.2474 -13.2474 -12.0081 -12.0081 -11.5905 -11.5905 -7.3909 -7.3909 -6.7360 -6.7360 -2.3681 -2.3681 -1.3487 -1.3487 -0.9371 -0.9371 5.5432 5.5432 6.4846 6.4846 6.5154 6.5154 7.0633 7.0633 7.2087 7.2087 7.4921 7.4921 12.1207 12.1207 13.9449 13.9449 15.0117 15.0117 15.2197 15.2197 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9070 0.5886 ( 2503 PWs) bands (ev): -31.9405 -31.9405 -17.1210 -17.1210 -13.2759 -13.2759 -12.0216 -12.0216 -11.5187 -11.5187 -7.5087 -7.5087 -6.6486 -6.6486 -2.4490 -2.4490 -1.2986 -1.2986 -0.8511 -0.8511 5.3048 5.3048 6.4605 6.4605 6.4728 6.4728 7.0154 7.0154 7.5121 7.5121 7.5963 7.5963 11.5250 11.5250 13.9877 13.9877 15.0316 15.0316 15.7208 15.7208 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9070-1.4011 ( 2494 PWs) bands (ev): -31.9405 -31.9405 -17.1213 -17.1213 -13.2480 -13.2480 -12.0089 -12.0089 -11.5904 -11.5904 -7.3785 -7.3785 -6.7452 -6.7452 -2.3715 -2.3715 -1.3498 -1.3498 -0.9349 -0.9349 5.5345 5.5345 6.4675 6.4675 6.5850 6.5850 6.9399 6.9399 7.2648 7.2648 7.5129 7.5129 11.9296 11.9296 14.0149 14.0149 15.0968 15.0968 15.3666 15.3666 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9070-1.1168 ( 2501 PWs) bands (ev): -31.9406 -31.9406 -17.1217 -17.1217 -13.2181 -13.2181 -11.9893 -11.9893 -11.6687 -11.6687 -7.2067 -7.2067 -6.8842 -6.8842 -2.2775 -2.2775 -1.4343 -1.4343 -1.0090 -1.0090 6.0579 6.0579 6.3160 6.3160 6.6807 6.6807 6.7801 6.7801 7.0549 7.0549 7.3716 7.3716 12.9022 12.9022 13.3358 13.3358 15.0063 15.0063 15.5234 15.5234 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9070-0.8326 ( 2491 PWs) bands (ev): -31.9405 -31.9405 -17.1216 -17.1216 -13.2469 -13.2469 -12.0074 -12.0074 -11.5899 -11.5899 -7.4121 -7.4121 -6.7082 -6.7082 -2.3858 -2.3858 -1.3570 -1.3570 -0.9435 -0.9435 5.7728 5.7728 6.3618 6.3618 6.6862 6.6862 6.8903 6.8903 7.1567 7.1567 7.4659 7.4659 12.2668 12.2668 14.0138 14.0138 14.4396 14.4396 15.1892 15.1892 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9070-0.5484 ( 2491 PWs) bands (ev): -31.9405 -31.9405 -17.1215 -17.1215 -13.2742 -13.2742 -12.0195 -12.0195 -11.5180 -11.5180 -7.5550 -7.5550 -6.5924 -6.5924 -2.4711 -2.4711 -1.3194 -1.3194 -0.8684 -0.8684 5.6421 5.6421 6.5453 6.5453 6.5792 6.5792 6.9338 6.9338 7.2307 7.2307 7.4087 7.4087 12.0834 12.0834 13.3969 13.3969 14.7848 14.7848 15.7974 15.7974 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8738 0.5283 ( 2498 PWs) bands (ev): -31.9405 -31.9405 -17.1216 -17.1216 -13.2739 -13.2739 -12.0191 -12.0191 -11.5179 -11.5179 -7.5639 -7.5639 -6.5814 -6.5814 -2.4756 -2.4756 -1.3238 -1.3238 -0.8718 -0.8718 5.7382 5.7382 6.5275 6.5275 6.6072 6.6072 6.9712 6.9712 7.1159 7.1159 7.3759 7.3759 12.3106 12.3106 13.1262 13.1262 14.7703 14.7703 15.8552 15.8552 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8738 0.8125 ( 2490 PWs) bands (ev): -31.9405 -31.9405 -17.1217 -17.1217 -13.2464 -13.2464 -12.0068 -12.0068 -11.5898 -11.5898 -7.4243 -7.4243 -6.6970 -6.6970 -2.3870 -2.3870 -1.3579 -1.3579 -0.9464 -0.9464 5.8710 5.8710 6.2744 6.2744 6.6485 6.6485 6.9956 6.9956 7.1404 7.1404 7.4115 7.4115 12.5389 12.5389 13.7453 13.7453 14.3362 14.3362 15.1295 15.1295 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8738 1.0967 ( 2490 PWs) bands (ev): -31.9406 -31.9406 -17.1217 -17.1217 -13.2178 -13.2178 -11.9887 -11.9887 -11.6689 -11.6689 -7.2050 -7.2050 -6.8908 -6.8908 -2.2736 -2.2736 -1.4298 -1.4298 -1.0072 -1.0072 5.9283 5.9283 6.3848 6.3848 6.6543 6.6543 6.7289 6.7289 7.1369 7.1369 7.4616 7.4616 13.0361 13.0361 13.3928 13.3928 14.9219 14.9219 15.1286 15.1286 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8738 1.3810 ( 2497 PWs) bands (ev): -31.9405 -31.9405 -17.1212 -17.1212 -13.2479 -13.2479 -12.0088 -12.0088 -11.5905 -11.5905 -7.3774 -7.3774 -6.7485 -6.7485 -2.3668 -2.3668 -1.3478 -1.3478 -0.9342 -0.9342 5.5009 5.5009 6.4900 6.4900 6.5176 6.5176 7.0373 7.0373 7.2345 7.2345 7.5197 7.5197 11.9588 11.9588 13.9892 13.9892 15.1564 15.1564 15.3916 15.3916 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8738-0.6086 ( 2492 PWs) bands (ev): -31.9405 -31.9405 -17.1209 -17.1209 -13.2762 -13.2762 -12.0220 -12.0220 -11.5188 -11.5188 -7.4984 -7.4984 -6.6610 -6.6610 -2.4444 -2.4444 -1.2944 -1.2944 -0.8474 -0.8474 5.2486 5.2486 6.4388 6.4388 6.4512 6.4512 7.0378 7.0378 7.5406 7.5406 7.6505 7.6505 11.4441 11.4441 14.0327 14.0327 15.0816 15.0816 15.7787 15.7787 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.1255 0.3962 ( 2490 PWs) bands (ev): -31.9405 -31.9405 -17.1217 -17.1217 -13.2464 -13.2464 -12.0068 -12.0068 -11.5898 -11.5898 -7.4243 -7.4243 -6.6970 -6.6970 -2.3870 -2.3870 -1.3579 -1.3579 -0.9464 -0.9464 5.8710 5.8710 6.2744 6.2744 6.6485 6.6485 6.9956 6.9956 7.1404 7.1404 7.4115 7.4115 12.5389 12.5389 13.7453 13.7453 14.3362 14.3362 15.1295 15.1295 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.1255 0.6804 ( 2499 PWs) bands (ev): -31.9518 -31.9518 -17.1616 -17.1616 -13.2136 -13.2136 -11.9861 -11.9861 -11.5259 -11.5259 -7.4419 -7.4419 -6.7244 -6.7244 -2.2962 -2.2962 -1.2689 -1.2689 -0.8317 -0.8317 5.7751 5.7751 6.3005 6.3005 6.5561 6.5561 6.9146 6.9146 7.4271 7.4271 7.5265 7.5265 12.1485 12.1485 13.6866 13.6866 14.4880 14.4880 15.3175 15.3175 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.1255 0.9647 ( 2482 PWs) bands (ev): -31.9598 -31.9598 -17.1897 -17.1897 -13.1614 -13.1614 -11.9403 -11.9403 -11.5753 -11.5753 -7.2415 -7.2415 -6.9270 -6.9270 -2.1189 -2.1189 -1.2339 -1.2339 -0.8698 -0.8698 5.9906 5.9906 6.1191 6.1191 6.5558 6.5558 6.9955 6.9955 7.2287 7.2287 7.6465 7.6465 12.5587 12.5587 13.6374 13.6374 14.3895 14.3895 15.0548 15.0548 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.1255 1.2489 ( 2482 PWs) bands (ev): -31.9598 -31.9598 -17.1896 -17.1896 -13.1616 -13.1616 -11.9409 -11.9409 -11.5756 -11.5756 -7.2421 -7.2421 -6.9243 -6.9243 -2.1164 -2.1164 -1.2310 -1.2310 -0.8699 -0.8699 5.8207 5.8207 6.4487 6.4487 6.5873 6.5873 6.7783 6.7783 7.2353 7.2353 7.5846 7.5846 12.4267 12.4267 13.5145 13.5145 14.8937 14.8937 15.3659 15.3659 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.1255-0.7407 ( 2491 PWs) bands (ev): -31.9518 -31.9518 -17.1613 -17.1613 -13.2147 -13.2147 -11.9879 -11.9879 -11.5264 -11.5264 -7.4067 -7.4067 -6.7627 -6.7627 -2.2829 -2.2829 -1.2538 -1.2538 -0.8205 -0.8205 5.4711 5.4711 6.4733 6.4733 6.5909 6.5909 6.7795 6.7795 7.5042 7.5042 7.6187 7.6187 11.6929 11.6929 13.9696 13.9696 15.0501 15.0501 15.4016 15.4016 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.1255-0.4565 ( 2494 PWs) bands (ev): -31.9405 -31.9405 -17.1213 -17.1213 -13.2480 -13.2480 -12.0089 -12.0089 -11.5904 -11.5904 -7.3785 -7.3785 -6.7452 -6.7452 -2.3715 -2.3715 -1.3498 -1.3498 -0.9349 -0.9349 5.5345 5.5345 6.4675 6.4675 6.5850 6.5850 6.9399 6.9399 7.2648 7.2648 7.5129 7.5129 11.9296 11.9296 14.0149 14.0149 15.0968 15.0968 15.3666 15.3666 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.1255-0.1723 ( 2509 PWs) bands (ev): -31.9326 -31.9326 -17.0931 -17.0931 -13.2380 -13.2380 -12.0210 -12.0210 -11.6986 -11.6986 -7.1789 -7.1789 -6.8869 -6.8869 -2.3155 -2.3155 -1.5582 -1.5582 -1.0385 -1.0385 5.9198 5.9198 6.4681 6.4681 6.5770 6.5770 6.8067 6.8067 7.1018 7.1018 7.3301 7.3301 12.8646 12.8646 13.9498 13.9498 14.4722 14.4722 15.6742 15.6742 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.1255 0.1120 ( 2498 PWs) bands (ev): -31.9326 -31.9326 -17.0933 -17.0933 -13.2374 -13.2374 -12.0201 -12.0201 -11.6982 -11.6982 -7.1996 -7.1996 -6.8692 -6.8692 -2.3208 -2.3208 -1.5532 -1.5532 -1.0395 -1.0395 6.0968 6.0968 6.1457 6.1457 6.7443 6.7443 6.7798 6.7798 7.0146 7.0146 7.4732 7.4732 13.2186 13.2186 14.0102 14.0102 14.3512 14.3512 14.6646 14.6646 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.3772 0.2641 ( 2490 PWs) bands (ev): -31.9406 -31.9406 -17.1217 -17.1217 -13.2178 -13.2178 -11.9887 -11.9887 -11.6689 -11.6689 -7.2050 -7.2050 -6.8908 -6.8908 -2.2736 -2.2736 -1.4298 -1.4298 -1.0072 -1.0072 5.9283 5.9283 6.3848 6.3848 6.6543 6.6543 6.7289 6.7289 7.1369 7.1369 7.4616 7.4616 13.0361 13.0361 13.3928 13.3928 14.9219 14.9219 15.1286 15.1286 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.3772 0.5484 ( 2482 PWs) bands (ev): -31.9598 -31.9598 -17.1897 -17.1897 -13.1614 -13.1614 -11.9403 -11.9403 -11.5753 -11.5753 -7.2415 -7.2415 -6.9270 -6.9270 -2.1189 -2.1189 -1.2339 -1.2339 -0.8698 -0.8698 5.9906 5.9906 6.1191 6.1191 6.5558 6.5558 6.9955 6.9955 7.2287 7.2287 7.6465 7.6465 12.5587 12.5587 13.6374 13.6374 14.3895 14.3895 15.0548 15.0548 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.3772 0.8326 ( 2492 PWs) bands (ev): -31.9790 -31.9790 -17.2566 -17.2566 -13.0986 -13.0986 -11.8816 -11.8816 -11.4997 -11.4997 -7.2551 -7.2551 -6.9907 -6.9907 -1.8959 -1.8959 -1.1015 -1.1015 -0.7236 -0.7236 5.8047 5.8047 6.1277 6.1277 6.4494 6.4494 7.0948 7.0948 7.5452 7.5452 7.7740 7.7740 12.3892 12.3892 13.8428 13.8428 14.0054 14.0054 14.6836 14.6836 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.3772 1.1168 ( 2489 PWs) bands (ev): -31.9869 -31.9869 -17.2840 -17.2840 -13.0721 -13.0721 -11.8382 -11.8382 -11.4890 -11.4890 -7.3094 -7.3094 -6.9626 -6.9626 -1.7925 -1.7925 -1.0255 -1.0255 -0.7127 -0.7127 5.9936 5.9936 6.0530 6.0530 6.4598 6.4598 7.2010 7.2010 7.3701 7.3701 7.6888 7.6888 12.9795 12.9795 13.2111 13.2111 14.0425 14.0425 14.6494 14.6494 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.3772-0.8728 ( 2481 PWs) bands (ev): -31.9790 -31.9790 -17.2567 -17.2567 -13.0982 -13.0982 -11.8812 -11.8812 -11.5001 -11.5001 -7.2968 -7.2968 -6.9449 -6.9449 -1.8990 -1.8990 -1.1049 -1.1049 -0.7235 -0.7235 5.8635 5.8635 6.2247 6.2247 6.4774 6.4774 6.9923 6.9923 7.4950 7.4950 7.6264 7.6264 12.3355 12.3355 13.7835 13.7835 14.4315 14.4315 14.6318 14.6318 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.3772-0.5886 ( 2483 PWs) bands (ev): -31.9598 -31.9598 -17.1898 -17.1898 -13.1616 -13.1616 -11.9408 -11.9408 -11.5752 -11.5752 -7.2336 -7.2336 -6.9326 -6.9326 -2.1188 -2.1188 -1.2320 -1.2320 -0.8692 -0.8692 5.8409 5.8409 6.3244 6.3244 6.5827 6.5827 6.8809 6.8809 7.2401 7.2401 7.6207 7.6207 12.3526 12.3526 13.5026 13.5026 14.8330 14.8330 15.2309 15.2309 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.3772-0.3043 ( 2504 PWs) bands (ev): -31.9406 -31.9406 -17.1217 -17.1217 -13.2183 -13.2183 -11.9896 -11.9896 -11.6687 -11.6687 -7.2074 -7.2074 -6.8815 -6.8815 -2.2791 -2.2791 -1.4361 -1.4361 -1.0097 -1.0097 6.1718 6.1718 6.2253 6.2253 6.6780 6.6780 6.8504 6.8504 6.9920 6.9920 7.3299 7.3299 12.8546 12.8546 13.3133 13.3133 15.0406 15.0406 15.7140 15.7140 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.3772-0.0201 ( 2509 PWs) bands (ev): -31.9326 -31.9326 -17.0931 -17.0931 -13.2380 -13.2380 -12.0210 -12.0210 -11.6986 -11.6986 -7.1789 -7.1789 -6.8869 -6.8869 -2.3155 -2.3155 -1.5582 -1.5582 -1.0385 -1.0385 5.9198 5.9198 6.4681 6.4681 6.5770 6.5770 6.8067 6.8067 7.1018 7.1018 7.3301 7.3301 12.8646 12.8646 13.9498 13.9498 14.4722 14.4722 15.6742 15.6742 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.6288 0.1321 ( 2497 PWs) bands (ev): -31.9405 -31.9405 -17.1212 -17.1212 -13.2479 -13.2479 -12.0088 -12.0088 -11.5905 -11.5905 -7.3774 -7.3774 -6.7485 -6.7485 -2.3668 -2.3668 -1.3478 -1.3478 -0.9342 -0.9342 5.5009 5.5009 6.4900 6.4900 6.5176 6.5176 7.0373 7.0373 7.2345 7.2345 7.5197 7.5197 11.9588 11.9588 13.9892 13.9892 15.1564 15.1564 15.3916 15.3916 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.6288 0.4163 ( 2482 PWs) bands (ev): -31.9598 -31.9598 -17.1896 -17.1896 -13.1616 -13.1616 -11.9409 -11.9409 -11.5756 -11.5756 -7.2421 -7.2421 -6.9243 -6.9243 -2.1164 -2.1164 -1.2310 -1.2310 -0.8699 -0.8699 5.8207 5.8207 6.4487 6.4487 6.5873 6.5873 6.7783 6.7783 7.2353 7.2353 7.5846 7.5846 12.4267 12.4267 13.5145 13.5145 14.8937 14.8937 15.3659 15.3659 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.6288 0.7005 ( 2489 PWs) bands (ev): -31.9869 -31.9869 -17.2840 -17.2840 -13.0721 -13.0721 -11.8382 -11.8382 -11.4890 -11.4890 -7.3094 -7.3094 -6.9626 -6.9626 -1.7925 -1.7925 -1.0255 -1.0255 -0.7127 -0.7127 5.9936 5.9936 6.0530 6.0530 6.4598 6.4598 7.2010 7.2010 7.3701 7.3701 7.6888 7.6888 12.9795 12.9795 13.2111 13.2111 14.0425 14.0425 14.6494 14.6494 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.6288 0.9848 ( 2491 PWs) bands (ev): -32.0059 -32.0059 -17.3492 -17.3492 -13.0339 -13.0339 -11.7622 -11.7622 -11.3704 -11.3704 -7.5779 -7.5779 -6.8007 -6.8007 -1.6333 -1.6333 -0.8322 -0.8322 -0.5453 -0.5453 5.8877 5.8877 6.1184 6.1184 6.3478 6.3478 7.4456 7.4456 7.4693 7.4693 7.6425 7.6425 12.9924 12.9924 13.4339 13.4339 13.8391 13.8391 14.0404 14.0404 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.6288-1.0049 ( 2486 PWs) bands (ev): -32.0059 -32.0059 -17.3493 -17.3493 -13.0335 -13.0335 -11.7617 -11.7617 -11.3706 -11.3706 -7.5863 -7.5863 -6.7917 -6.7917 -1.6348 -1.6348 -0.8339 -0.8339 -0.5457 -0.5457 5.9527 5.9527 6.0937 6.0937 6.3724 6.3724 7.3064 7.3064 7.5507 7.5507 7.6074 7.6074 13.0046 13.0046 13.6107 13.6107 13.7302 13.7302 14.0134 14.0134 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.6288-0.7206 ( 2490 PWs) bands (ev): -31.9869 -31.9869 -17.2842 -17.2842 -13.0716 -13.0716 -11.8375 -11.8375 -11.4890 -11.4890 -7.3190 -7.3190 -6.9542 -6.9542 -1.7919 -1.7919 -1.0245 -1.0245 -0.7128 -0.7128 5.9973 5.9973 6.0089 6.0089 6.4699 6.4699 7.2484 7.2484 7.3403 7.3403 7.7095 7.7095 12.9505 12.9505 13.1584 13.1584 14.1058 14.1058 14.6484 14.6484 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.6288-0.4364 ( 2483 PWs) bands (ev): -31.9598 -31.9598 -17.1898 -17.1898 -13.1616 -13.1616 -11.9408 -11.9408 -11.5752 -11.5752 -7.2336 -7.2336 -6.9326 -6.9326 -2.1188 -2.1188 -1.2320 -1.2320 -0.8692 -0.8692 5.8409 5.8409 6.3244 6.3244 6.5827 6.5827 6.8809 6.8809 7.2401 7.2401 7.6207 7.6207 12.3526 12.3526 13.5026 13.5026 14.8330 14.8330 15.2309 15.2309 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.6288-0.1522 ( 2494 PWs) bands (ev): -31.9405 -31.9405 -17.1213 -17.1213 -13.2480 -13.2480 -12.0089 -12.0089 -11.5904 -11.5904 -7.3785 -7.3785 -6.7452 -6.7452 -2.3715 -2.3715 -1.3498 -1.3498 -0.9349 -0.9349 5.5345 5.5345 6.4675 6.4675 6.5850 6.5850 6.9399 6.9399 7.2648 7.2648 7.5129 7.5129 11.9296 11.9296 14.0149 14.0149 15.0968 15.0968 15.3666 15.3666 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1329 1.0565 ( 2492 PWs) bands (ev): -31.9405 -31.9405 -17.1209 -17.1209 -13.2762 -13.2762 -12.0220 -12.0220 -11.5188 -11.5188 -7.4984 -7.4984 -6.6610 -6.6610 -2.4444 -2.4444 -1.2944 -1.2944 -0.8474 -0.8474 5.2486 5.2486 6.4388 6.4388 6.4512 6.4512 7.0378 7.0378 7.5406 7.5406 7.6505 7.6505 11.4441 11.4441 14.0327 14.0327 15.0816 15.0816 15.7787 15.7787 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1329 1.3408 ( 2491 PWs) bands (ev): -31.9518 -31.9518 -17.1613 -17.1613 -13.2147 -13.2147 -11.9879 -11.9879 -11.5264 -11.5264 -7.4067 -7.4067 -6.7627 -6.7627 -2.2829 -2.2829 -1.2538 -1.2538 -0.8205 -0.8205 5.4711 5.4711 6.4733 6.4733 6.5909 6.5909 6.7795 6.7795 7.5042 7.5042 7.6187 7.6187 11.6929 11.6929 13.9696 13.9696 15.0501 15.0501 15.4016 15.4016 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1329 1.6250 ( 2481 PWs) bands (ev): -31.9790 -31.9790 -17.2567 -17.2567 -13.0982 -13.0982 -11.8812 -11.8812 -11.5001 -11.5001 -7.2968 -7.2968 -6.9449 -6.9449 -1.8990 -1.8990 -1.1049 -1.1049 -0.7235 -0.7235 5.8635 5.8635 6.2247 6.2247 6.4774 6.4774 6.9923 6.9923 7.4950 7.4950 7.6264 7.6264 12.3355 12.3355 13.7835 13.7835 14.4315 14.4315 14.6318 14.6318 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1329 1.9092 ( 2486 PWs) bands (ev): -32.0059 -32.0059 -17.3493 -17.3493 -13.0335 -13.0335 -11.7617 -11.7617 -11.3706 -11.3706 -7.5863 -7.5863 -6.7917 -6.7917 -1.6348 -1.6348 -0.8339 -0.8339 -0.5457 -0.5457 5.9527 5.9527 6.0937 6.0937 6.3724 6.3724 7.3064 7.3064 7.5507 7.5507 7.6074 7.6074 13.0046 13.0046 13.6107 13.6107 13.7302 13.7302 14.0134 14.0134 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1329-0.0804 ( 2474 PWs) bands (ev): -32.0170 -32.0170 -17.3868 -17.3868 -13.0212 -13.0212 -11.7205 -11.7205 -11.2684 -11.2684 -7.7673 -7.7673 -6.6888 -6.6888 -1.5796 -1.5796 -0.7213 -0.7213 -0.3993 -0.3993 5.9202 5.9202 6.2986 6.2986 6.3102 6.3102 7.0236 7.0236 7.6572 7.6572 7.6952 7.6952 13.0404 13.0404 13.6046 13.6046 13.7778 13.7778 13.8032 13.8032 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.0779 ev ! total energy = -208.00847018 Ry Harris-Foulkes estimate = -208.00847019 Ry estimated scf accuracy < 7.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -45.76871287 Ry hartree contribution = 40.06051676 Ry xc contribution = -52.45972085 Ry ewald contribution = -149.84055323 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file RbYO2.save init_run : 12.07s CPU 12.32s WALL ( 1 calls) electrons : 348.90s CPU 353.75s WALL ( 1 calls) Called by init_run: wfcinit : 11.73s CPU 11.90s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 292.85s CPU 297.16s WALL ( 12 calls) sum_band : 55.14s CPU 55.62s WALL ( 12 calls) v_of_rho : 0.12s CPU 0.13s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.12s CPU 0.12s WALL ( 13 calls) newd : 0.70s CPU 0.71s WALL ( 13 calls) mix_rho : 0.06s CPU 0.06s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.46s CPU 0.47s WALL ( 6500 calls) cegterg : 286.75s CPU 290.30s WALL ( 3120 calls) Called by sum_band: sum_band:bec : 6.88s CPU 6.86s WALL ( 3120 calls) addusdens : 0.50s CPU 0.51s WALL ( 12 calls) Called by *egterg: h_psi : 228.95s CPU 231.46s WALL ( 13436 calls) s_psi : 6.58s CPU 6.68s WALL ( 13436 calls) g_psi : 0.15s CPU 0.18s WALL ( 10056 calls) cdiaghg : 50.62s CPU 51.36s WALL ( 13176 calls) cegterg:over : 3.51s CPU 3.79s WALL ( 10056 calls) cegterg:upda : 3.09s CPU 3.01s WALL ( 10056 calls) cegterg:last : 1.24s CPU 1.28s WALL ( 3120 calls) cdiaghg:chol : 2.88s CPU 2.91s WALL ( 13176 calls) cdiaghg:inve : 1.18s CPU 1.30s WALL ( 13176 calls) cdiaghg:para : 3.05s CPU 3.06s WALL ( 26352 calls) Called by h_psi: h_psi:vloc : 217.82s CPU 220.37s WALL ( 13436 calls) h_psi:vnl : 10.92s CPU 10.88s WALL ( 13436 calls) add_vuspsi : 5.79s CPU 5.58s WALL ( 13436 calls) General routines calbec : 6.69s CPU 6.88s WALL ( 16556 calls) fft : 0.23s CPU 0.23s WALL ( 387 calls) ffts : 0.03s CPU 0.03s WALL ( 100 calls) fftw : 238.00s CPU 240.57s WALL ( 1582136 calls) interpolate : 0.10s CPU 0.09s WALL ( 100 calls) Parallel routines fft_scatter : 58.88s CPU 59.89s WALL ( 1582623 calls) PWSCF : 6m10.17s CPU 6m21.56s WALL This run was terminated on: 20:52: 0 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=