Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:35:58 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 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 86 86 25 2436 2436 383 Max 87 87 26 2438 2438 386 Sum 3121 3121 911 87739 87739 13837 bravais-lattice index = 14 lattice parameter (alat) = 13.0175 a.u. unit-cell volume = 620.5591 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 13.017524 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.827340 celldm(5)= 0.827340 celldm(6)= 0.827340 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.827340 0.561702 0.000000 ) a(3) = ( 0.827340 0.254314 0.500832 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.472917 -0.904008 ) b(2) = ( 0.000000 1.780305 -0.904008 ) b(3) = ( 0.000000 0.000000 1.996676 ) PseudoPot. # 1 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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 Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 Se 6.00 78.96000 Se( 1.00) Li 3.00 6.94100 Li( 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= 172 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.2852395), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.5704789), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.8557184), wk = 0.0058309 k( 5) = ( 0.0000000 0.2543293 -0.1291440), wk = 0.0058309 k( 6) = ( 0.0000000 0.2543293 0.1560955), wk = 0.0058309 k( 7) = ( 0.0000000 0.2543293 0.4413349), wk = 0.0058309 k( 8) = ( 0.0000000 0.2543293 0.7265744), wk = 0.0058309 k( 9) = ( 0.0000000 0.2543293 -0.9848624), wk = 0.0058309 k( 10) = ( 0.0000000 0.2543293 -0.6996229), wk = 0.0058309 k( 11) = ( 0.0000000 0.2543293 -0.4143835), wk = 0.0058309 k( 12) = ( 0.0000000 0.5086585 -0.2582880), wk = 0.0058309 k( 13) = ( 0.0000000 0.5086585 0.0269515), wk = 0.0058309 k( 14) = ( 0.0000000 0.5086585 0.3121909), wk = 0.0058309 k( 15) = ( 0.0000000 0.5086585 0.5974304), wk = 0.0058309 k( 16) = ( 0.0000000 0.5086585 -1.1140064), wk = 0.0058309 k( 17) = ( 0.0000000 0.5086585 -0.8287669), wk = 0.0058309 k( 18) = ( 0.0000000 0.5086585 -0.5435275), wk = 0.0058309 k( 19) = ( 0.0000000 0.7629878 -0.3874320), wk = 0.0058309 k( 20) = ( 0.0000000 0.7629878 -0.1021926), wk = 0.0058309 k( 21) = ( 0.0000000 0.7629878 0.1830469), wk = 0.0058309 k( 22) = ( 0.0000000 0.7629878 0.4682864), wk = 0.0058309 k( 23) = ( 0.0000000 0.7629878 -1.2431504), wk = 0.0058309 k( 24) = ( 0.0000000 0.7629878 -0.9579109), wk = 0.0058309 k( 25) = ( 0.0000000 0.7629878 -0.6726715), wk = 0.0058309 k( 26) = ( 0.1428571 -0.2104168 -0.1291440), wk = 0.0058309 k( 27) = ( 0.1428571 -0.2104168 0.1560955), wk = 0.0058309 k( 28) = ( 0.1428571 -0.2104168 0.4413349), wk = 0.0058309 k( 29) = ( 0.1428571 -0.2104168 0.7265744), wk = 0.0058309 k( 30) = ( 0.1428571 -0.2104168 -0.9848624), wk = 0.0058309 k( 31) = ( 0.1428571 -0.2104168 -0.6996229), wk = 0.0058309 k( 32) = ( 0.1428571 -0.2104168 -0.4143835), wk = 0.0058309 k( 33) = ( 0.1428571 0.0439125 -0.2582880), wk = 0.0058309 k( 34) = ( 0.1428571 0.0439125 0.0269515), wk = 0.0058309 k( 35) = ( 0.1428571 0.0439125 0.3121909), wk = 0.0058309 k( 36) = ( 0.1428571 0.0439125 0.5974304), wk = 0.0058309 k( 37) = ( 0.1428571 0.0439125 -1.1140064), wk = 0.0058309 k( 38) = ( 0.1428571 0.0439125 -0.8287669), wk = 0.0058309 k( 39) = ( 0.1428571 0.0439125 -0.5435275), wk = 0.0058309 k( 40) = ( 0.1428571 0.2982418 -0.3874320), wk = 0.0058309 k( 41) = ( 0.1428571 0.2982418 -0.1021926), wk = 0.0058309 k( 42) = ( 0.1428571 0.2982418 0.1830469), wk = 0.0058309 k( 43) = ( 0.1428571 0.2982418 0.4682864), wk = 0.0058309 k( 44) = ( 0.1428571 0.2982418 -1.2431504), wk = 0.0058309 k( 45) = ( 0.1428571 0.2982418 -0.9579109), wk = 0.0058309 k( 46) = ( 0.1428571 0.2982418 -0.6726715), wk = 0.0058309 k( 47) = ( 0.1428571 0.5525710 -0.5165760), wk = 0.0058309 k( 48) = ( 0.1428571 0.5525710 -0.2313366), wk = 0.0058309 k( 49) = ( 0.1428571 0.5525710 0.0539029), wk = 0.0058309 k( 50) = ( 0.1428571 0.5525710 0.3391424), wk = 0.0058309 k( 51) = ( 0.1428571 0.5525710 -1.3722944), wk = 0.0058309 k( 52) = ( 0.1428571 0.5525710 -1.0870549), wk = 0.0058309 k( 53) = ( 0.1428571 0.5525710 -0.8018155), wk = 0.0058309 k( 54) = ( 0.1428571 -0.9734046 0.2582880), wk = 0.0058309 k( 55) = ( 0.1428571 -0.9734046 0.5435275), wk = 0.0058309 k( 56) = ( 0.1428571 -0.9734046 0.8287669), wk = 0.0058309 k( 57) = ( 0.1428571 -0.9734046 1.1140064), wk = 0.0058309 k( 58) = ( 0.1428571 -0.9734046 -0.5974304), wk = 0.0058309 k( 59) = ( 0.1428571 -0.9734046 -0.3121909), wk = 0.0058309 k( 60) = ( 0.1428571 -0.9734046 -0.0269515), wk = 0.0058309 k( 61) = ( 0.1428571 -0.7190753 0.1291440), wk = 0.0058309 k( 62) = ( 0.1428571 -0.7190753 0.4143835), wk = 0.0058309 k( 63) = ( 0.1428571 -0.7190753 0.6996229), wk = 0.0058309 k( 64) = ( 0.1428571 -0.7190753 0.9848624), wk = 0.0058309 k( 65) = ( 0.1428571 -0.7190753 -0.7265744), wk = 0.0058309 k( 66) = ( 0.1428571 -0.7190753 -0.4413349), wk = 0.0058309 k( 67) = ( 0.1428571 -0.7190753 -0.1560955), wk = 0.0058309 k( 68) = ( 0.1428571 -0.4647460 0.0000000), wk = 0.0058309 k( 69) = ( 0.1428571 -0.4647460 0.2852395), wk = 0.0058309 k( 70) = ( 0.1428571 -0.4647460 0.5704789), wk = 0.0058309 k( 71) = ( 0.1428571 -0.4647460 0.8557184), wk = 0.0058309 k( 72) = ( 0.1428571 -0.4647460 -0.8557184), wk = 0.0058309 k( 73) = ( 0.1428571 -0.4647460 -0.5704789), wk = 0.0058309 k( 74) = ( 0.1428571 -0.4647460 -0.2852395), wk = 0.0058309 k( 75) = ( 0.2857143 -0.4208335 -0.2582880), wk = 0.0058309 k( 76) = ( 0.2857143 -0.4208335 0.0269515), wk = 0.0058309 k( 77) = ( 0.2857143 -0.4208335 0.3121909), wk = 0.0058309 k( 78) = ( 0.2857143 -0.4208335 0.5974304), wk = 0.0058309 k( 79) = ( 0.2857143 -0.4208335 -1.1140064), wk = 0.0058309 k( 80) = ( 0.2857143 -0.4208335 -0.8287669), wk = 0.0058309 k( 81) = ( 0.2857143 -0.4208335 -0.5435275), wk = 0.0058309 k( 82) = ( 0.2857143 -0.1665042 -0.3874320), wk = 0.0058309 k( 83) = ( 0.2857143 -0.1665042 -0.1021926), wk = 0.0058309 k( 84) = ( 0.2857143 -0.1665042 0.1830469), wk = 0.0058309 k( 85) = ( 0.2857143 -0.1665042 0.4682864), wk = 0.0058309 k( 86) = ( 0.2857143 -0.1665042 -1.2431504), wk = 0.0058309 k( 87) = ( 0.2857143 -0.1665042 -0.9579109), wk = 0.0058309 k( 88) = ( 0.2857143 -0.1665042 -0.6726715), wk = 0.0058309 k( 89) = ( 0.2857143 0.0878250 -0.5165760), wk = 0.0058309 k( 90) = ( 0.2857143 0.0878250 -0.2313366), wk = 0.0058309 k( 91) = ( 0.2857143 0.0878250 0.0539029), wk = 0.0058309 k( 92) = ( 0.2857143 0.0878250 0.3391424), wk = 0.0058309 k( 93) = ( 0.2857143 0.0878250 -1.3722944), wk = 0.0058309 k( 94) = ( 0.2857143 0.0878250 -1.0870549), wk = 0.0058309 k( 95) = ( 0.2857143 0.0878250 -0.8018155), wk = 0.0058309 k( 96) = ( 0.2857143 0.3421543 -0.6457200), wk = 0.0058309 k( 97) = ( 0.2857143 0.3421543 -0.3604806), wk = 0.0058309 k( 98) = ( 0.2857143 0.3421543 -0.0752411), wk = 0.0058309 k( 99) = ( 0.2857143 0.3421543 0.2099984), wk = 0.0058309 k( 100) = ( 0.2857143 0.3421543 -1.5014384), wk = 0.0058309 k( 101) = ( 0.2857143 0.3421543 -1.2161989), wk = 0.0058309 k( 102) = ( 0.2857143 0.3421543 -0.9309595), wk = 0.0058309 k( 103) = ( 0.2857143 -1.1838213 0.1291440), wk = 0.0058309 k( 104) = ( 0.2857143 -1.1838213 0.4143835), wk = 0.0058309 k( 105) = ( 0.2857143 -1.1838213 0.6996229), wk = 0.0058309 k( 106) = ( 0.2857143 -1.1838213 0.9848624), wk = 0.0058309 k( 107) = ( 0.2857143 -1.1838213 -0.7265744), wk = 0.0058309 k( 108) = ( 0.2857143 -1.1838213 -0.4413349), wk = 0.0058309 k( 109) = ( 0.2857143 -1.1838213 -0.1560955), wk = 0.0058309 k( 110) = ( 0.2857143 -0.9294920 -0.0000000), wk = 0.0058309 k( 111) = ( 0.2857143 -0.9294920 0.2852395), wk = 0.0058309 k( 112) = ( 0.2857143 -0.9294920 0.5704789), wk = 0.0058309 k( 113) = ( 0.2857143 -0.9294920 0.8557184), wk = 0.0058309 k( 114) = ( 0.2857143 -0.9294920 -0.8557184), wk = 0.0058309 k( 115) = ( 0.2857143 -0.9294920 -0.5704789), wk = 0.0058309 k( 116) = ( 0.2857143 -0.9294920 -0.2852395), wk = 0.0058309 k( 117) = ( 0.2857143 -0.6751628 -0.1291440), wk = 0.0058309 k( 118) = ( 0.2857143 -0.6751628 0.1560955), wk = 0.0058309 k( 119) = ( 0.2857143 -0.6751628 0.4413349), wk = 0.0058309 k( 120) = ( 0.2857143 -0.6751628 0.7265744), wk = 0.0058309 k( 121) = ( 0.2857143 -0.6751628 -0.9848624), wk = 0.0058309 k( 122) = ( 0.2857143 -0.6751628 -0.6996229), wk = 0.0058309 k( 123) = ( 0.2857143 -0.6751628 -0.4143835), wk = 0.0058309 k( 124) = ( 0.4285714 -0.6312503 -0.3874320), wk = 0.0058309 k( 125) = ( 0.4285714 -0.6312503 -0.1021926), wk = 0.0058309 k( 126) = ( 0.4285714 -0.6312503 0.1830469), wk = 0.0058309 k( 127) = ( 0.4285714 -0.6312503 0.4682864), wk = 0.0058309 k( 128) = ( 0.4285714 -0.6312503 -1.2431504), wk = 0.0058309 k( 129) = ( 0.4285714 -0.6312503 -0.9579109), wk = 0.0058309 k( 130) = ( 0.4285714 -0.6312503 -0.6726715), wk = 0.0058309 k( 131) = ( 0.4285714 -0.3769210 -0.5165760), wk = 0.0058309 k( 132) = ( 0.4285714 -0.3769210 -0.2313366), wk = 0.0058309 k( 133) = ( 0.4285714 -0.3769210 0.0539029), wk = 0.0058309 k( 134) = ( 0.4285714 -0.3769210 0.3391424), wk = 0.0058309 k( 135) = ( 0.4285714 -0.3769210 -1.3722944), wk = 0.0058309 k( 136) = ( 0.4285714 -0.3769210 -1.0870549), wk = 0.0058309 k( 137) = ( 0.4285714 -0.3769210 -0.8018155), wk = 0.0058309 k( 138) = ( 0.4285714 -0.1225917 -0.6457200), wk = 0.0058309 k( 139) = ( 0.4285714 -0.1225917 -0.3604806), wk = 0.0058309 k( 140) = ( 0.4285714 -0.1225917 -0.0752411), wk = 0.0058309 k( 141) = ( 0.4285714 -0.1225917 0.2099984), wk = 0.0058309 k( 142) = ( 0.4285714 -0.1225917 -1.5014384), wk = 0.0058309 k( 143) = ( 0.4285714 -0.1225917 -1.2161989), wk = 0.0058309 k( 144) = ( 0.4285714 -0.1225917 -0.9309595), wk = 0.0058309 k( 145) = ( 0.4285714 0.1317375 -0.7748640), wk = 0.0058309 k( 146) = ( 0.4285714 0.1317375 -0.4896246), wk = 0.0058309 k( 147) = ( 0.4285714 0.1317375 -0.2043851), wk = 0.0058309 k( 148) = ( 0.4285714 0.1317375 0.0808544), wk = 0.0058309 k( 149) = ( 0.4285714 0.1317375 -1.6305824), wk = 0.0058309 k( 150) = ( 0.4285714 0.1317375 -1.3453429), wk = 0.0058309 k( 151) = ( 0.4285714 0.1317375 -1.0601035), wk = 0.0058309 k( 152) = ( 0.4285714 -1.3942381 -0.0000000), wk = 0.0058309 k( 153) = ( 0.4285714 -1.3942381 0.2852395), wk = 0.0058309 k( 154) = ( 0.4285714 -1.3942381 0.5704789), wk = 0.0058309 k( 155) = ( 0.4285714 -1.3942381 0.8557184), wk = 0.0058309 k( 156) = ( 0.4285714 -1.3942381 -0.8557184), wk = 0.0058309 k( 157) = ( 0.4285714 -1.3942381 -0.5704789), wk = 0.0058309 k( 158) = ( 0.4285714 -1.3942381 -0.2852395), wk = 0.0058309 k( 159) = ( 0.4285714 -1.1399088 -0.1291440), wk = 0.0058309 k( 160) = ( 0.4285714 -1.1399088 0.1560955), wk = 0.0058309 k( 161) = ( 0.4285714 -1.1399088 0.4413349), wk = 0.0058309 k( 162) = ( 0.4285714 -1.1399088 0.7265744), wk = 0.0058309 k( 163) = ( 0.4285714 -1.1399088 -0.9848624), wk = 0.0058309 k( 164) = ( 0.4285714 -1.1399088 -0.6996229), wk = 0.0058309 k( 165) = ( 0.4285714 -1.1399088 -0.4143835), wk = 0.0058309 k( 166) = ( 0.4285714 -0.8855795 -0.2582880), wk = 0.0058309 k( 167) = ( 0.4285714 -0.8855795 0.0269515), wk = 0.0058309 k( 168) = ( 0.4285714 -0.8855795 0.3121909), wk = 0.0058309 k( 169) = ( 0.4285714 -0.8855795 0.5974304), wk = 0.0058309 k( 170) = ( 0.4285714 -0.8855795 -1.1140064), wk = 0.0058309 k( 171) = ( 0.4285714 -0.8855795 -0.8287669), wk = 0.0058309 k( 172) = ( 0.4285714 -0.8855795 -0.5435275), wk = 0.0058309 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0058309 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0058309 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0058309 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0058309 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0058309 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0058309 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0058309 k( 12) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0058309 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0058309 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0058309 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0058309 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0058309 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0058309 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0058309 k( 19) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0058309 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0058309 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0058309 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0058309 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0058309 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0058309 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0058309 k( 26) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0058309 k( 27) = ( 0.1428571 -0.0000000 0.1428571), wk = 0.0058309 k( 28) = ( 0.1428571 -0.0000000 0.2857143), wk = 0.0058309 k( 29) = ( 0.1428571 -0.0000000 0.4285714), wk = 0.0058309 k( 30) = ( 0.1428571 -0.0000000 -0.4285714), wk = 0.0058309 k( 31) = ( 0.1428571 -0.0000000 -0.2857143), wk = 0.0058309 k( 32) = ( 0.1428571 -0.0000000 -0.1428571), wk = 0.0058309 k( 33) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0058309 k( 34) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0058309 k( 35) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0058309 k( 36) = ( 0.1428571 0.1428571 0.4285714), wk = 0.0058309 k( 37) = ( 0.1428571 0.1428571 -0.4285714), wk = 0.0058309 k( 38) = ( 0.1428571 0.1428571 -0.2857143), wk = 0.0058309 k( 39) = ( 0.1428571 0.1428571 -0.1428571), wk = 0.0058309 k( 40) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0058309 k( 41) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0058309 k( 42) = ( 0.1428571 0.2857143 0.2857143), wk = 0.0058309 k( 43) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0058309 k( 44) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0058309 k( 45) = ( 0.1428571 0.2857143 -0.2857143), wk = 0.0058309 k( 46) = ( 0.1428571 0.2857143 -0.1428571), wk = 0.0058309 k( 47) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0058309 k( 48) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0058309 k( 49) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0058309 k( 50) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0058309 k( 51) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0058309 k( 52) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0058309 k( 53) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0058309 k( 54) = ( 0.1428571 -0.4285714 -0.0000000), wk = 0.0058309 k( 55) = ( 0.1428571 -0.4285714 0.1428571), wk = 0.0058309 k( 56) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0058309 k( 57) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0058309 k( 58) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0058309 k( 59) = ( 0.1428571 -0.4285714 -0.2857143), wk = 0.0058309 k( 60) = ( 0.1428571 -0.4285714 -0.1428571), wk = 0.0058309 k( 61) = ( 0.1428571 -0.2857143 -0.0000000), wk = 0.0058309 k( 62) = ( 0.1428571 -0.2857143 0.1428571), wk = 0.0058309 k( 63) = ( 0.1428571 -0.2857143 0.2857143), wk = 0.0058309 k( 64) = ( 0.1428571 -0.2857143 0.4285714), wk = 0.0058309 k( 65) = ( 0.1428571 -0.2857143 -0.4285714), wk = 0.0058309 k( 66) = ( 0.1428571 -0.2857143 -0.2857143), wk = 0.0058309 k( 67) = ( 0.1428571 -0.2857143 -0.1428571), wk = 0.0058309 k( 68) = ( 0.1428571 -0.1428571 -0.0000000), wk = 0.0058309 k( 69) = ( 0.1428571 -0.1428571 0.1428571), wk = 0.0058309 k( 70) = ( 0.1428571 -0.1428571 0.2857143), wk = 0.0058309 k( 71) = ( 0.1428571 -0.1428571 0.4285714), wk = 0.0058309 k( 72) = ( 0.1428571 -0.1428571 -0.4285714), wk = 0.0058309 k( 73) = ( 0.1428571 -0.1428571 -0.2857143), wk = 0.0058309 k( 74) = ( 0.1428571 -0.1428571 -0.1428571), wk = 0.0058309 k( 75) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0058309 k( 76) = ( 0.2857143 -0.0000000 0.1428571), wk = 0.0058309 k( 77) = ( 0.2857143 -0.0000000 0.2857143), wk = 0.0058309 k( 78) = ( 0.2857143 -0.0000000 0.4285714), wk = 0.0058309 k( 79) = ( 0.2857143 -0.0000000 -0.4285714), wk = 0.0058309 k( 80) = ( 0.2857143 -0.0000000 -0.2857143), wk = 0.0058309 k( 81) = ( 0.2857143 -0.0000000 -0.1428571), wk = 0.0058309 k( 82) = ( 0.2857143 0.1428571 -0.0000000), wk = 0.0058309 k( 83) = ( 0.2857143 0.1428571 0.1428571), wk = 0.0058309 k( 84) = ( 0.2857143 0.1428571 0.2857143), wk = 0.0058309 k( 85) = ( 0.2857143 0.1428571 0.4285714), wk = 0.0058309 k( 86) = ( 0.2857143 0.1428571 -0.4285714), wk = 0.0058309 k( 87) = ( 0.2857143 0.1428571 -0.2857143), wk = 0.0058309 k( 88) = ( 0.2857143 0.1428571 -0.1428571), wk = 0.0058309 k( 89) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0058309 k( 90) = ( 0.2857143 0.2857143 0.1428571), wk = 0.0058309 k( 91) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0058309 k( 92) = ( 0.2857143 0.2857143 0.4285714), wk = 0.0058309 k( 93) = ( 0.2857143 0.2857143 -0.4285714), wk = 0.0058309 k( 94) = ( 0.2857143 0.2857143 -0.2857143), wk = 0.0058309 k( 95) = ( 0.2857143 0.2857143 -0.1428571), wk = 0.0058309 k( 96) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0058309 k( 97) = ( 0.2857143 0.4285714 0.1428571), wk = 0.0058309 k( 98) = ( 0.2857143 0.4285714 0.2857143), wk = 0.0058309 k( 99) = ( 0.2857143 0.4285714 0.4285714), wk = 0.0058309 k( 100) = ( 0.2857143 0.4285714 -0.4285714), wk = 0.0058309 k( 101) = ( 0.2857143 0.4285714 -0.2857143), wk = 0.0058309 k( 102) = ( 0.2857143 0.4285714 -0.1428571), wk = 0.0058309 k( 103) = ( 0.2857143 -0.4285714 -0.0000000), wk = 0.0058309 k( 104) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0058309 k( 105) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0058309 k( 106) = ( 0.2857143 -0.4285714 0.4285714), wk = 0.0058309 k( 107) = ( 0.2857143 -0.4285714 -0.4285714), wk = 0.0058309 k( 108) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0058309 k( 109) = ( 0.2857143 -0.4285714 -0.1428571), wk = 0.0058309 k( 110) = ( 0.2857143 -0.2857143 -0.0000000), wk = 0.0058309 k( 111) = ( 0.2857143 -0.2857143 0.1428571), wk = 0.0058309 k( 112) = ( 0.2857143 -0.2857143 0.2857143), wk = 0.0058309 k( 113) = ( 0.2857143 -0.2857143 0.4285714), wk = 0.0058309 k( 114) = ( 0.2857143 -0.2857143 -0.4285714), wk = 0.0058309 k( 115) = ( 0.2857143 -0.2857143 -0.2857143), wk = 0.0058309 k( 116) = ( 0.2857143 -0.2857143 -0.1428571), wk = 0.0058309 k( 117) = ( 0.2857143 -0.1428571 -0.0000000), wk = 0.0058309 k( 118) = ( 0.2857143 -0.1428571 0.1428571), wk = 0.0058309 k( 119) = ( 0.2857143 -0.1428571 0.2857143), wk = 0.0058309 k( 120) = ( 0.2857143 -0.1428571 0.4285714), wk = 0.0058309 k( 121) = ( 0.2857143 -0.1428571 -0.4285714), wk = 0.0058309 k( 122) = ( 0.2857143 -0.1428571 -0.2857143), wk = 0.0058309 k( 123) = ( 0.2857143 -0.1428571 -0.1428571), wk = 0.0058309 k( 124) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0058309 k( 125) = ( 0.4285714 -0.0000000 0.1428571), wk = 0.0058309 k( 126) = ( 0.4285714 -0.0000000 0.2857143), wk = 0.0058309 k( 127) = ( 0.4285714 -0.0000000 0.4285714), wk = 0.0058309 k( 128) = ( 0.4285714 -0.0000000 -0.4285714), wk = 0.0058309 k( 129) = ( 0.4285714 -0.0000000 -0.2857143), wk = 0.0058309 k( 130) = ( 0.4285714 -0.0000000 -0.1428571), wk = 0.0058309 k( 131) = ( 0.4285714 0.1428571 -0.0000000), wk = 0.0058309 k( 132) = ( 0.4285714 0.1428571 0.1428571), wk = 0.0058309 k( 133) = ( 0.4285714 0.1428571 0.2857143), wk = 0.0058309 k( 134) = ( 0.4285714 0.1428571 0.4285714), wk = 0.0058309 k( 135) = ( 0.4285714 0.1428571 -0.4285714), wk = 0.0058309 k( 136) = ( 0.4285714 0.1428571 -0.2857143), wk = 0.0058309 k( 137) = ( 0.4285714 0.1428571 -0.1428571), wk = 0.0058309 k( 138) = ( 0.4285714 0.2857143 -0.0000000), wk = 0.0058309 k( 139) = ( 0.4285714 0.2857143 0.1428571), wk = 0.0058309 k( 140) = ( 0.4285714 0.2857143 0.2857143), wk = 0.0058309 k( 141) = ( 0.4285714 0.2857143 0.4285714), wk = 0.0058309 k( 142) = ( 0.4285714 0.2857143 -0.4285714), wk = 0.0058309 k( 143) = ( 0.4285714 0.2857143 -0.2857143), wk = 0.0058309 k( 144) = ( 0.4285714 0.2857143 -0.1428571), wk = 0.0058309 k( 145) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0058309 k( 146) = ( 0.4285714 0.4285714 0.1428571), wk = 0.0058309 k( 147) = ( 0.4285714 0.4285714 0.2857143), wk = 0.0058309 k( 148) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0058309 k( 149) = ( 0.4285714 0.4285714 -0.4285714), wk = 0.0058309 k( 150) = ( 0.4285714 0.4285714 -0.2857143), wk = 0.0058309 k( 151) = ( 0.4285714 0.4285714 -0.1428571), wk = 0.0058309 k( 152) = ( 0.4285714 -0.4285714 -0.0000000), wk = 0.0058309 k( 153) = ( 0.4285714 -0.4285714 0.1428571), wk = 0.0058309 k( 154) = ( 0.4285714 -0.4285714 0.2857143), wk = 0.0058309 k( 155) = ( 0.4285714 -0.4285714 0.4285714), wk = 0.0058309 k( 156) = ( 0.4285714 -0.4285714 -0.4285714), wk = 0.0058309 k( 157) = ( 0.4285714 -0.4285714 -0.2857143), wk = 0.0058309 k( 158) = ( 0.4285714 -0.4285714 -0.1428571), wk = 0.0058309 k( 159) = ( 0.4285714 -0.2857143 -0.0000000), wk = 0.0058309 k( 160) = ( 0.4285714 -0.2857143 0.1428571), wk = 0.0058309 k( 161) = ( 0.4285714 -0.2857143 0.2857143), wk = 0.0058309 k( 162) = ( 0.4285714 -0.2857143 0.4285714), wk = 0.0058309 k( 163) = ( 0.4285714 -0.2857143 -0.4285714), wk = 0.0058309 k( 164) = ( 0.4285714 -0.2857143 -0.2857143), wk = 0.0058309 k( 165) = ( 0.4285714 -0.2857143 -0.1428571), wk = 0.0058309 k( 166) = ( 0.4285714 -0.1428571 -0.0000000), wk = 0.0058309 k( 167) = ( 0.4285714 -0.1428571 0.1428571), wk = 0.0058309 k( 168) = ( 0.4285714 -0.1428571 0.2857143), wk = 0.0058309 k( 169) = ( 0.4285714 -0.1428571 0.4285714), wk = 0.0058309 k( 170) = ( 0.4285714 -0.1428571 -0.4285714), wk = 0.0058309 k( 171) = ( 0.4285714 -0.1428571 -0.2857143), wk = 0.0058309 k( 172) = ( 0.4285714 -0.1428571 -0.1428571), wk = 0.0058309 Dense grid: 87739 G-vectors FFT dimensions: ( 90, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.33 Mb ( 638, 34) NL pseudopotentials 0.37 Mb ( 319, 76) Each V/rho on FFT grid 0.37 Mb ( 24300) Each G-vector array 0.02 Mb ( 2438) G-vector shells 0.01 Mb ( 1949) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.32 Mb ( 638, 136) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.08 Mb ( 76, 2, 34) Arrays for rho mixing 2.97 Mb ( 24300, 8) Initial potential from superposition of free atoms starting charge 25.99117, renormalised to 26.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 23.8 secs per-process dynamical memory: 102.7 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.44E-04, avg # of iterations = 1.5 total cpu time spent up to now is 103.5 secs total energy = -140.44082582 Ry Harris-Foulkes estimate = -140.54189408 Ry estimated scf accuracy < 0.15395838 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.92E-04, avg # of iterations = 3.8 total cpu time spent up to now is 159.2 secs total energy = -140.41956773 Ry Harris-Foulkes estimate = -140.57863762 Ry estimated scf accuracy < 0.38426961 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.92E-04, avg # of iterations = 3.1 total cpu time spent up to now is 208.6 secs total energy = -140.50376162 Ry Harris-Foulkes estimate = -140.51256886 Ry estimated scf accuracy < 0.02572875 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.90E-05, avg # of iterations = 2.0 total cpu time spent up to now is 252.0 secs total energy = -140.50734762 Ry Harris-Foulkes estimate = -140.50767804 Ry estimated scf accuracy < 0.00112774 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-06, avg # of iterations = 4.4 total cpu time spent up to now is 307.3 secs total energy = -140.50767680 Ry Harris-Foulkes estimate = -140.50771094 Ry estimated scf accuracy < 0.00011074 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.26E-07, avg # of iterations = 1.5 total cpu time spent up to now is 345.3 secs total energy = -140.50767460 Ry Harris-Foulkes estimate = -140.50768429 Ry estimated scf accuracy < 0.00002335 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.98E-08, avg # of iterations = 3.0 total cpu time spent up to now is 390.2 secs total energy = -140.50768050 Ry Harris-Foulkes estimate = -140.50768067 Ry estimated scf accuracy < 0.00000044 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-09, avg # of iterations = 2.4 total cpu time spent up to now is 437.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11007 PWs) bands (ev): -39.1892 -39.1892 -36.1665 -36.1665 -17.0969 -17.0969 -15.6831 -15.6831 -15.6133 -15.6133 -6.0607 -6.0607 -5.1436 -5.1436 2.3497 2.3497 4.6867 4.6867 4.8694 4.8694 5.8811 5.8811 6.2629 6.2629 6.3945 6.3945 8.9242 8.9242 8.9364 8.9364 9.0085 9.0085 9.7380 9.7380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2852 ( 10963 PWs) bands (ev): -39.1891 -39.1891 -36.1648 -36.1648 -17.1048 -17.1048 -15.6859 -15.6859 -15.6323 -15.6323 -5.9370 -5.9370 -5.1462 -5.1462 2.5783 2.5783 4.3735 4.3735 4.7485 4.7485 5.1979 5.1979 5.8418 5.8418 6.0785 6.0785 8.7484 8.7484 9.1778 9.1778 9.3336 9.3336 10.2559 10.2559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5705 ( 10925 PWs) bands (ev): -39.1890 -39.1890 -36.1608 -36.1608 -17.1234 -17.1234 -15.7079 -15.7079 -15.6574 -15.6574 -5.6525 -5.6525 -5.1357 -5.1357 3.0916 3.0916 3.7746 3.7746 3.8902 3.8902 4.5596 4.5596 5.2417 5.2417 5.6810 5.6810 8.3887 8.3887 9.8148 9.8148 9.9942 9.9942 10.6254 10.6254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8557 ( 10928 PWs) bands (ev): -39.1888 -39.1888 -36.1576 -36.1576 -17.1392 -17.1392 -15.7397 -15.7397 -15.6612 -15.6612 -5.4492 -5.4492 -5.0728 -5.0728 2.8729 2.8729 3.3327 3.3327 3.7221 3.7221 4.3580 4.3580 4.8885 4.8885 5.6052 5.6052 8.1700 8.1700 10.4684 10.4684 10.6597 10.6597 10.7282 10.7282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2543-0.1291 ( 10963 PWs) bands (ev): -39.1891 -39.1891 -36.1648 -36.1648 -17.1048 -17.1048 -15.6859 -15.6859 -15.6323 -15.6323 -5.9370 -5.9370 -5.1462 -5.1462 2.5783 2.5783 4.3735 4.3735 4.7485 4.7485 5.1979 5.1979 5.8418 5.8418 6.0785 6.0785 8.7484 8.7484 9.1778 9.1778 9.3336 9.3336 10.2559 10.2559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2543 0.1561 ( 10962 PWs) bands (ev): -39.1891 -39.1891 -36.1648 -36.1648 -17.1048 -17.1048 -15.6860 -15.6860 -15.6323 -15.6323 -5.9234 -5.9234 -5.1639 -5.1639 2.6179 2.6179 4.4248 4.4248 4.7310 4.7310 5.0305 5.0305 5.9016 5.9016 6.1284 6.1284 8.7753 8.7753 9.1145 9.1145 9.2657 9.2657 10.4104 10.4121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2543 0.4413 ( 10953 PWs) bands (ev): -39.1890 -39.1890 -36.1619 -36.1619 -17.1181 -17.1181 -15.6967 -15.6967 -15.6561 -15.6561 -5.7071 -5.7071 -5.1708 -5.1708 2.9856 2.9856 3.9964 3.9964 4.1364 4.1364 4.7227 4.7227 5.3041 5.3041 5.6387 5.6387 8.8728 8.8728 9.1059 9.1059 9.8801 9.8801 10.2776 10.2776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2543 0.7266 ( 10946 PWs) bands (ev): -39.1888 -39.1888 -36.1583 -36.1583 -17.1352 -17.1352 -15.7246 -15.7246 -15.6694 -15.6694 -5.4611 -5.4611 -5.1248 -5.1248 3.1736 3.1736 3.2536 3.2536 3.8358 3.8358 4.6131 4.6131 4.7008 4.7008 5.2680 5.2680 8.6513 8.6513 9.6941 9.6941 10.3853 10.3853 10.6883 10.6883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2543-0.9849 ( 10954 PWs) bands (ev): -39.1888 -39.1888 -36.1567 -36.1567 -17.1430 -17.1430 -15.7402 -15.7402 -15.6715 -15.6715 -5.3640 -5.3640 -5.0835 -5.0835 2.8614 2.8614 3.2717 3.2717 3.8478 3.8478 4.1727 4.1727 4.8962 4.8962 5.0567 5.0567 8.6220 8.6220 10.3095 10.3095 10.5089 10.5089 10.5591 10.5591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2543-0.6996 ( 10945 PWs) bands (ev): -39.1888 -39.1888 -36.1583 -36.1583 -17.1352 -17.1352 -15.7246 -15.7246 -15.6693 -15.6693 -5.4542 -5.4542 -5.1357 -5.1357 3.2152 3.2152 3.5258 3.5258 3.6579 3.6579 4.4018 4.4018 4.7621 4.7621 5.1872 5.1872 8.7800 8.7800 9.7523 9.7523 10.2372 10.2372 10.6491 10.6491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2543-0.4144 ( 10955 PWs) bands (ev): -39.1890 -39.1890 -36.1619 -36.1619 -17.1180 -17.1180 -15.6966 -15.6966 -15.6561 -15.6561 -5.7319 -5.7319 -5.1422 -5.1422 2.9585 2.9585 4.0220 4.0220 4.0833 4.0833 4.8175 4.8175 5.2776 5.2776 5.5954 5.5954 9.0232 9.0232 9.1125 9.1125 9.8503 9.8503 10.2202 10.2202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5087-0.2583 ( 10925 PWs) bands (ev): -39.1890 -39.1890 -36.1608 -36.1608 -17.1234 -17.1234 -15.7079 -15.7079 -15.6574 -15.6574 -5.6525 -5.6525 -5.1357 -5.1357 3.0916 3.0916 3.7746 3.7746 3.8902 3.8902 4.5596 4.5596 5.2417 5.2417 5.6810 5.6810 8.3887 8.3887 9.8148 9.8148 9.9942 9.9942 10.6254 10.6254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5087 0.0270 ( 10953 PWs) bands (ev): -39.1890 -39.1890 -36.1619 -36.1619 -17.1181 -17.1181 -15.6967 -15.6967 -15.6561 -15.6561 -5.7071 -5.7071 -5.1708 -5.1708 2.9856 2.9856 3.9964 3.9964 4.1364 4.1364 4.7227 4.7227 5.3041 5.3041 5.6387 5.6387 8.8728 8.8728 9.1059 9.1059 9.8801 9.8801 10.2776 10.2776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5087 0.3122 ( 10944 PWs) bands (ev): -39.1890 -39.1890 -36.1608 -36.1608 -17.1235 -17.1235 -15.7080 -15.7080 -15.6575 -15.6575 -5.5900 -5.5900 -5.2060 -5.2060 3.0839 3.0839 3.4915 3.4915 4.1966 4.1966 4.6412 4.6412 5.3971 5.3971 5.6183 5.6183 8.3120 8.3120 9.4396 9.4396 9.8184 9.8184 10.7337 10.7337 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5087 0.5974 ( 10961 PWs) bands (ev): -39.1889 -39.1889 -36.1583 -36.1583 -17.1352 -17.1352 -15.7247 -15.7247 -15.6694 -15.6694 -5.3920 -5.3920 -5.1976 -5.1976 2.9579 2.9579 3.1946 3.1946 4.2663 4.2663 4.3878 4.3878 4.9744 4.9744 5.2880 5.2880 8.4718 8.4718 9.3533 9.3533 10.5840 10.5840 10.6783 10.6783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5087-1.1140 ( 10945 PWs) bands (ev): -39.1888 -39.1888 -36.1563 -36.1563 -17.1443 -17.1443 -15.7325 -15.7325 -15.6850 -15.6850 -5.2651 -5.2651 -5.1491 -5.1491 2.9676 2.9676 3.3055 3.3055 3.6143 3.6143 3.9982 3.9982 4.8964 4.8964 5.1475 5.1475 9.1014 9.1014 9.4005 9.4005 10.3412 10.3412 10.8531 10.8531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5087-0.8288 ( 10948 PWs) bands (ev): -39.1888 -39.1888 -36.1563 -36.1563 -17.1442 -17.1442 -15.7325 -15.7325 -15.6850 -15.6850 -5.2472 -5.2472 -5.1714 -5.1714 3.0433 3.0433 3.4871 3.4871 3.7042 3.7042 3.9563 3.9563 4.4994 4.4994 5.0176 5.0176 9.4575 9.4575 9.5686 9.5686 10.2161 10.2161 10.4710 10.4710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5087-0.5435 ( 10945 PWs) bands (ev): -39.1888 -39.1888 -36.1583 -36.1583 -17.1352 -17.1352 -15.7246 -15.7246 -15.6693 -15.6693 -5.4542 -5.4542 -5.1357 -5.1357 3.2152 3.2152 3.5258 3.5258 3.6579 3.6579 4.4018 4.4018 4.7621 4.7621 5.1872 5.1872 8.7800 8.7800 9.7523 9.7523 10.2372 10.2372 10.6491 10.6491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7630-0.3874 ( 10928 PWs) bands (ev): -39.1888 -39.1888 -36.1576 -36.1576 -17.1392 -17.1392 -15.7397 -15.7397 -15.6612 -15.6612 -5.4492 -5.4492 -5.0728 -5.0728 2.8729 2.8729 3.3327 3.3327 3.7221 3.7221 4.3580 4.3580 4.8885 4.8885 5.6052 5.6052 8.1700 8.1700 10.4684 10.4684 10.6597 10.6597 10.7282 10.7282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7630-0.1022 ( 10946 PWs) bands (ev): -39.1888 -39.1888 -36.1583 -36.1583 -17.1352 -17.1352 -15.7246 -15.7246 -15.6694 -15.6694 -5.4611 -5.4611 -5.1248 -5.1248 3.1736 3.1736 3.2536 3.2536 3.8358 3.8358 4.6131 4.6131 4.7008 4.7008 5.2680 5.2680 8.6513 8.6513 9.6941 9.6941 10.3853 10.3853 10.6883 10.6883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7630 0.1830 ( 10961 PWs) bands (ev): -39.1889 -39.1889 -36.1583 -36.1583 -17.1352 -17.1352 -15.7247 -15.7247 -15.6694 -15.6694 -5.3920 -5.3920 -5.1976 -5.1976 2.9579 2.9579 3.1946 3.1946 4.2663 4.2663 4.3878 4.3878 4.9744 4.9744 5.2880 5.2880 8.4718 8.4718 9.3533 9.3533 10.5840 10.5840 10.6783 10.6783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7630 0.4683 ( 10942 PWs) bands (ev): -39.1888 -39.1888 -36.1576 -36.1576 -17.1393 -17.1393 -15.7398 -15.7398 -15.6613 -15.6613 -5.2898 -5.2898 -5.2367 -5.2367 2.4981 2.4981 3.0838 3.0838 4.6572 4.6572 4.8365 4.8365 4.9808 4.9808 5.1579 5.1579 7.6413 7.6413 10.1007 10.1007 10.4691 10.4691 10.7219 10.7219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7630-1.2432 ( 10952 PWs) bands (ev): -39.1888 -39.1888 -36.1567 -36.1567 -17.1431 -17.1431 -15.7403 -15.7403 -15.6717 -15.6717 -5.2314 -5.2314 -5.2158 -5.2158 2.5250 2.5250 3.1577 3.1577 4.2149 4.2149 4.3547 4.3547 4.9769 4.9769 5.3619 5.3619 8.0088 8.0088 9.9815 9.9815 10.4404 10.4404 11.0034 11.0034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7630-0.9579 ( 10945 PWs) bands (ev): -39.1888 -39.1888 -36.1563 -36.1563 -17.1443 -17.1443 -15.7325 -15.7325 -15.6850 -15.6850 -5.2651 -5.2651 -5.1491 -5.1491 2.9676 2.9676 3.3055 3.3055 3.6143 3.6143 3.9982 3.9982 4.8964 4.8964 5.1475 5.1475 9.1014 9.1014 9.4005 9.4005 10.3412 10.3412 10.8531 10.8531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7630-0.6727 ( 10954 PWs) bands (ev): -39.1888 -39.1888 -36.1567 -36.1567 -17.1430 -17.1430 -15.7402 -15.7402 -15.6715 -15.6715 -5.3640 -5.3640 -5.0835 -5.0835 2.8614 2.8614 3.2717 3.2717 3.8478 3.8478 4.1727 4.1727 4.8962 4.8962 5.0567 5.0567 8.6220 8.6220 10.3095 10.3095 10.5089 10.5089 10.5591 10.5591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2104-0.1291 ( 10963 PWs) bands (ev): -39.1891 -39.1891 -36.1648 -36.1648 -17.1048 -17.1048 -15.6859 -15.6859 -15.6323 -15.6323 -5.9370 -5.9370 -5.1462 -5.1462 2.5783 2.5783 4.3735 4.3735 4.7485 4.7485 5.1979 5.1979 5.8418 5.8418 6.0785 6.0785 8.7484 8.7484 9.1778 9.1778 9.3336 9.3336 10.2559 10.2559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2104 0.1561 ( 10962 PWs) bands (ev): -39.1891 -39.1891 -36.1648 -36.1648 -17.1048 -17.1048 -15.6860 -15.6860 -15.6323 -15.6323 -5.9234 -5.9234 -5.1639 -5.1639 2.6179 2.6179 4.4248 4.4248 4.7310 4.7310 5.0305 5.0305 5.9016 5.9016 6.1284 6.1284 8.7753 8.7753 9.1145 9.1145 9.2657 9.2657 10.4094 10.4140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2104 0.4413 ( 10953 PWs) bands (ev): -39.1890 -39.1890 -36.1619 -36.1619 -17.1181 -17.1181 -15.6967 -15.6967 -15.6561 -15.6561 -5.7071 -5.7071 -5.1708 -5.1708 2.9856 2.9856 3.9964 3.9964 4.1364 4.1364 4.7227 4.7227 5.3041 5.3041 5.6387 5.6387 8.8728 8.8728 9.1059 9.1059 9.8801 9.8801 10.2776 10.2776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2104 0.7266 ( 10946 PWs) bands (ev): -39.1888 -39.1888 -36.1583 -36.1583 -17.1352 -17.1352 -15.7246 -15.7246 -15.6694 -15.6694 -5.4611 -5.4611 -5.1248 -5.1248 3.1736 3.1736 3.2536 3.2536 3.8358 3.8358 4.6131 4.6131 4.7008 4.7008 5.2680 5.2680 8.6513 8.6513 9.6941 9.6941 10.3853 10.3853 10.6883 10.6883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2104-0.9849 ( 10954 PWs) bands (ev): -39.1888 -39.1888 -36.1567 -36.1567 -17.1430 -17.1430 -15.7402 -15.7402 -15.6715 -15.6715 -5.3640 -5.3640 -5.0835 -5.0835 2.8614 2.8614 3.2717 3.2717 3.8478 3.8478 4.1727 4.1727 4.8962 4.8962 5.0567 5.0567 8.6220 8.6220 10.3095 10.3095 10.5089 10.5089 10.5591 10.5591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2104-0.6996 ( 10945 PWs) bands (ev): -39.1888 -39.1888 -36.1583 -36.1583 -17.1352 -17.1352 -15.7246 -15.7246 -15.6693 -15.6693 -5.4542 -5.4542 -5.1357 -5.1357 3.2152 3.2152 3.5258 3.5258 3.6579 3.6579 4.4018 4.4018 4.7621 4.7621 5.1872 5.1872 8.7800 8.7800 9.7523 9.7523 10.2372 10.2372 10.6491 10.6491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2104-0.4144 ( 10955 PWs) bands (ev): -39.1890 -39.1890 -36.1619 -36.1619 -17.1180 -17.1180 -15.6966 -15.6966 -15.6561 -15.6561 -5.7319 -5.7319 -5.1422 -5.1422 2.9585 2.9585 4.0220 4.0220 4.0833 4.0833 4.8175 4.8175 5.2776 5.2776 5.5954 5.5954 9.0232 9.0232 9.1125 9.1125 9.8503 9.8503 10.2202 10.2202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0439-0.2583 ( 10962 PWs) bands (ev): -39.1891 -39.1891 -36.1648 -36.1648 -17.1048 -17.1048 -15.6860 -15.6860 -15.6323 -15.6323 -5.9234 -5.9234 -5.1639 -5.1639 2.6179 2.6179 4.4248 4.4248 4.7310 4.7310 5.0305 5.0305 5.9016 5.9016 6.1284 6.1284 8.7753 8.7753 9.1145 9.1145 9.2657 9.2657 10.4110 10.4115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0439 0.0270 ( 10998 PWs) bands (ev): -39.1892 -39.1892 -36.1665 -36.1665 -17.0970 -17.0970 -15.6833 -15.6833 -15.6133 -15.6133 -6.0215 -6.0215 -5.1972 -5.1972 2.4884 2.4884 4.7116 4.7116 4.8940 4.8940 5.7452 5.7452 6.1244 6.1244 6.2181 6.2181 8.9266 8.9266 8.9589 8.9589 9.0039 9.0039 9.9748 9.9748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0439 0.3122 ( 10966 PWs) bands (ev): -39.1891 -39.1891 -36.1648 -36.1648 -17.1049 -17.1049 -15.6861 -15.6861 -15.6323 -15.6323 -5.8819 -5.8819 -5.2166 -5.2166 2.7530 2.7530 4.3916 4.3916 4.8257 4.8257 5.0266 5.0266 5.6770 5.6770 5.9415 5.9415 8.6236 8.6236 9.2748 9.2748 9.3926 9.3926 10.0593 10.0593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0439 0.5974 ( 10932 PWs) bands (ev): -39.1890 -39.1890 -36.1608 -36.1608 -17.1235 -17.1235 -15.7080 -15.7080 -15.6575 -15.6575 -5.6218 -5.6218 -5.1682 -5.1682 3.0204 3.0204 3.6412 3.6412 4.1340 4.1340 4.6518 4.6518 5.2732 5.2732 5.5488 5.5488 8.1838 8.1838 9.9859 9.9859 10.0496 10.0496 10.3736 10.3736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0439-1.1140 ( 10934 PWs) bands (ev): -39.1888 -39.1888 -36.1576 -36.1576 -17.1392 -17.1392 -15.7397 -15.7397 -15.6612 -15.6612 -5.4455 -5.4455 -5.0731 -5.0731 2.7430 2.7430 3.1123 3.1123 4.1421 4.1421 4.4247 4.4247 4.9565 4.9565 5.5050 5.5050 8.0114 8.0114 10.5145 10.5145 10.6164 10.6164 10.8556 10.8556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0439-0.8288 ( 10930 PWs) bands (ev): -39.1888 -39.1888 -36.1576 -36.1576 -17.1392 -17.1392 -15.7397 -15.7397 -15.6612 -15.6612 -5.4169 -5.4169 -5.1094 -5.1094 2.8324 2.8324 3.2987 3.2987 3.8512 3.8512 4.3948 4.3948 4.9020 4.9020 5.5494 5.5494 8.1185 8.1185 10.4200 10.4200 10.4823 10.4823 10.8330 10.8330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0439-0.5435 ( 10950 PWs) bands (ev): -39.1890 -39.1890 -36.1608 -36.1608 -17.1234 -17.1234 -15.7079 -15.7079 -15.6574 -15.6574 -5.6409 -5.6409 -5.1500 -5.1500 3.1130 3.1130 3.7233 3.7233 3.8901 3.8901 4.5555 4.5555 5.3257 5.3257 5.7120 5.7120 8.4174 8.4174 9.6051 9.6051 9.8814 9.8814 10.5909 10.5909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2982-0.3874 ( 10953 PWs) bands (ev): -39.1890 -39.1890 -36.1619 -36.1619 -17.1181 -17.1181 -15.6967 -15.6967 -15.6561 -15.6561 -5.7071 -5.7071 -5.1708 -5.1708 2.9856 2.9856 3.9964 3.9964 4.1364 4.1364 4.7227 4.7227 5.3041 5.3041 5.6387 5.6387 8.8728 8.8728 9.1059 9.1059 9.8801 9.8801 10.2776 10.2776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2982-0.1022 ( 10966 PWs) bands (ev): -39.1891 -39.1891 -36.1648 -36.1648 -17.1049 -17.1049 -15.6861 -15.6861 -15.6323 -15.6323 -5.8819 -5.8819 -5.2166 -5.2166 2.7530 2.7530 4.3916 4.3916 4.8257 4.8257 5.0266 5.0266 5.6770 5.6770 5.9415 5.9415 8.6236 8.6236 9.2748 9.2748 9.3926 9.3926 10.0593 10.0593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2982 0.1830 ( 10980 PWs) bands (ev): -39.1891 -39.1891 -36.1648 -36.1648 -17.1049 -17.1049 -15.6862 -15.6862 -15.6323 -15.6323 -5.8430 -5.8430 -5.2645 -5.2645 2.8662 2.8662 4.4502 4.4502 4.7571 4.7571 4.8117 4.8117 5.7482 5.7482 5.9758 5.9758 8.7302 8.7302 9.1505 9.1505 9.2497 9.2497 10.3637 10.4480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2982 0.4683 ( 10960 PWs) bands (ev): -39.1890 -39.1890 -36.1619 -36.1619 -17.1181 -17.1181 -15.6968 -15.6968 -15.6562 -15.6562 -5.6385 -5.6385 -5.2476 -5.2476 3.0754 3.0754 3.7907 3.7907 4.3706 4.3706 4.6918 4.6918 5.2027 5.2027 5.6936 5.6936 8.6968 8.6968 8.9928 8.9928 9.9889 9.9889 10.3576 10.3576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2982-1.2432 ( 10954 PWs) bands (ev): -39.1888 -39.1888 -36.1583 -36.1583 -17.1352 -17.1352 -15.7247 -15.7247 -15.6695 -15.6695 -5.4446 -5.4446 -5.1379 -5.1379 2.9634 2.9634 3.1428 3.1428 4.0233 4.0233 4.6589 4.6589 4.9201 4.9201 5.3645 5.3645 8.3969 8.3969 9.5158 9.5158 10.5903 10.5903 10.7910 10.7912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2982-0.9579 ( 10951 PWs) bands (ev): -39.1888 -39.1888 -36.1567 -36.1567 -17.1430 -17.1430 -15.7403 -15.7403 -15.6716 -15.6716 -5.3362 -5.3362 -5.1112 -5.1112 2.7318 2.7318 3.1916 3.1916 3.9759 3.9759 4.3453 4.3453 4.9218 4.9218 5.0916 5.0916 8.4131 8.4131 10.2289 10.2289 10.4614 10.4614 10.6792 10.6792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2982-0.6727 ( 10948 PWs) bands (ev): -39.1888 -39.1888 -36.1583 -36.1583 -17.1352 -17.1352 -15.7246 -15.7246 -15.6694 -15.6694 -5.4262 -5.4262 -5.1655 -5.1655 3.1303 3.1303 3.3432 3.3432 3.9855 3.9855 4.3213 4.3213 4.9442 4.9442 5.1177 5.1177 8.6956 8.6956 9.5713 9.5713 10.3850 10.3850 10.6325 10.6325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5526-0.5166 ( 10946 PWs) bands (ev): -39.1888 -39.1888 -36.1583 -36.1583 -17.1352 -17.1352 -15.7246 -15.7246 -15.6694 -15.6694 -5.4611 -5.4611 -5.1248 -5.1248 3.1736 3.1736 3.2536 3.2536 3.8358 3.8358 4.6131 4.6131 4.7008 4.7008 5.2680 5.2680 8.6513 8.6513 9.6941 9.6941 10.3853 10.3853 10.6883 10.6883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5526-0.2313 ( 10932 PWs) bands (ev): -39.1890 -39.1890 -36.1608 -36.1608 -17.1235 -17.1235 -15.7080 -15.7080 -15.6575 -15.6575 -5.6218 -5.6218 -5.1682 -5.1682 3.0204 3.0204 3.6412 3.6412 4.1340 4.1340 4.6518 4.6518 5.2732 5.2732 5.5488 5.5488 8.1838 8.1838 9.9859 9.9859 10.0496 10.0496 10.3736 10.3736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5526 0.0539 ( 10960 PWs) bands (ev): -39.1890 -39.1890 -36.1619 -36.1619 -17.1181 -17.1181 -15.6968 -15.6968 -15.6562 -15.6562 -5.6385 -5.6385 -5.2476 -5.2476 3.0754 3.0754 3.7907 3.7907 4.3706 4.3706 4.6918 4.6918 5.2027 5.2027 5.6936 5.6936 8.6968 8.6968 8.9928 8.9928 9.9889 9.9889 10.3576 10.3576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5526 0.3391 ( 10963 PWs) bands (ev): -39.1890 -39.1890 -36.1608 -36.1608 -17.1235 -17.1235 -15.7081 -15.7081 -15.6575 -15.6575 -5.5190 -5.5190 -5.2807 -5.2807 3.1050 3.1050 3.2626 3.2626 4.5831 4.5831 4.8141 4.8141 5.2651 5.2651 5.4415 5.4415 8.1350 8.1350 9.4847 9.4847 9.8346 9.8346 10.9365 10.9365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5526-1.3723 ( 10957 PWs) bands (ev): -39.1889 -39.1889 -36.1583 -36.1583 -17.1352 -17.1352 -15.7247 -15.7247 -15.6695 -15.6695 -5.3844 -5.3844 -5.2011 -5.2011 2.8345 2.8345 3.1162 3.1162 4.3074 4.3074 4.5006 4.5006 5.0539 5.0539 5.4592 5.4592 8.2593 8.2593 9.2552 9.2552 10.6222 10.6222 10.7839 10.7839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5526-1.0871 ( 10947 PWs) bands (ev): -39.1888 -39.1888 -36.1563 -36.1563 -17.1443 -17.1443 -15.7325 -15.7325 -15.6851 -15.6851 -5.2724 -5.2724 -5.1393 -5.1393 2.9435 2.9435 3.1679 3.1679 3.6691 3.6691 3.9895 3.9895 4.9926 4.9926 5.3014 5.3014 9.0235 9.0235 9.2066 9.2066 10.4264 10.4264 11.0242 11.0242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5526-0.8018 ( 10956 PWs) bands (ev): -39.1888 -39.1888 -36.1563 -36.1563 -17.1443 -17.1443 -15.7325 -15.7325 -15.6850 -15.6850 -5.2537 -5.2537 -5.1636 -5.1636 3.0159 3.0159 3.4671 3.4671 3.6158 3.6158 3.9682 3.9682 4.6704 4.6704 5.0359 5.0359 9.3048 9.3048 9.5498 9.5498 10.2530 10.2530 10.6004 10.6004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.9734 0.2583 ( 10954 PWs) bands (ev): -39.1888 -39.1888 -36.1567 -36.1567 -17.1430 -17.1430 -15.7402 -15.7402 -15.6715 -15.6715 -5.3640 -5.3640 -5.0835 -5.0835 2.8614 2.8614 3.2717 3.2717 3.8478 3.8478 4.1727 4.1727 4.8962 4.8962 5.0567 5.0567 8.6220 8.6220 10.3095 10.3095 10.5089 10.5089 10.5591 10.5591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.9734 0.5435 ( 10934 PWs) bands (ev): -39.1888 -39.1888 -36.1576 -36.1576 -17.1392 -17.1392 -15.7397 -15.7397 -15.6612 -15.6612 -5.4455 -5.4455 -5.0731 -5.0731 2.7430 2.7430 3.1123 3.1123 4.1421 4.1421 4.4247 4.4247 4.9565 4.9565 5.5050 5.5050 8.0114 8.0114 10.5145 10.5145 10.6164 10.6164 10.8556 10.8556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.9734 0.8288 ( 10954 PWs) bands (ev): -39.1888 -39.1888 -36.1583 -36.1583 -17.1352 -17.1352 -15.7247 -15.7247 -15.6695 -15.6695 -5.4446 -5.4446 -5.1379 -5.1379 2.9634 2.9634 3.1428 3.1428 4.0233 4.0233 4.6589 4.6589 4.9201 4.9201 5.3645 5.3645 8.3969 8.3969 9.5158 9.5158 10.5903 10.5903 10.7910 10.7912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.9734 1.1140 ( 10957 PWs) bands (ev): -39.1889 -39.1889 -36.1583 -36.1583 -17.1352 -17.1352 -15.7247 -15.7247 -15.6695 -15.6695 -5.3844 -5.3844 -5.2011 -5.2011 2.8345 2.8345 3.1162 3.1162 4.3074 4.3074 4.5006 4.5006 5.0539 5.0539 5.4592 5.4592 8.2593 8.2593 9.2552 9.2552 10.6222 10.6222 10.7839 10.7839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.9734-0.5974 ( 10955 PWs) bands (ev): -39.1888 -39.1888 -36.1576 -36.1576 -17.1393 -17.1393 -15.7398 -15.7398 -15.6613 -15.6613 -5.3435 -5.3435 -5.1788 -5.1788 2.4578 2.4578 3.0460 3.0460 4.7446 4.7446 4.8588 4.8588 4.9997 4.9997 5.1651 5.1651 7.5441 7.5441 10.1633 10.1633 10.4921 10.4921 10.8166 10.8166 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.9734-0.3122 ( 10950 PWs) bands (ev): -39.1888 -39.1888 -36.1567 -36.1567 -17.1431 -17.1431 -15.7403 -15.7403 -15.6716 -15.6716 -5.2864 -5.2864 -5.1609 -5.1609 2.5839 2.5839 3.1629 3.1629 4.1158 4.1158 4.4068 4.4068 4.9606 4.9606 5.2478 5.2478 8.1404 8.1404 10.0601 10.0601 10.4445 10.4445 10.8871 10.8871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.9734-0.0270 ( 10956 PWs) bands (ev): -39.1888 -39.1888 -36.1563 -36.1563 -17.1443 -17.1443 -15.7325 -15.7325 -15.6850 -15.6850 -5.2537 -5.2537 -5.1636 -5.1636 3.0159 3.0159 3.4671 3.4671 3.6158 3.6158 3.9682 3.9682 4.6704 4.6704 5.0359 5.0359 9.3048 9.3048 9.5498 9.5498 10.2530 10.2530 10.6004 10.6004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.7191 0.1291 ( 10945 PWs) bands (ev): -39.1888 -39.1888 -36.1583 -36.1583 -17.1352 -17.1352 -15.7246 -15.7246 -15.6693 -15.6693 -5.4542 -5.4542 -5.1357 -5.1357 3.2152 3.2152 3.5258 3.5258 3.6579 3.6579 4.4018 4.4018 4.7621 4.7621 5.1872 5.1872 8.7800 8.7800 9.7523 9.7523 10.2372 10.2372 10.6491 10.6491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.7191 0.4144 ( 10930 PWs) bands (ev): -39.1888 -39.1888 -36.1576 -36.1576 -17.1392 -17.1392 -15.7397 -15.7397 -15.6612 -15.6612 -5.4169 -5.4169 -5.1094 -5.1094 2.8324 2.8324 3.2987 3.2987 3.8512 3.8512 4.3948 4.3948 4.9020 4.9020 5.5494 5.5494 8.1185 8.1185 10.4200 10.4200 10.4823 10.4823 10.8330 10.8330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.7191 0.6996 ( 10951 PWs) bands (ev): -39.1888 -39.1888 -36.1567 -36.1567 -17.1430 -17.1430 -15.7403 -15.7403 -15.6716 -15.6716 -5.3362 -5.3362 -5.1112 -5.1112 2.7318 2.7318 3.1916 3.1916 3.9759 3.9759 4.3453 4.3453 4.9218 4.9218 5.0916 5.0916 8.4131 8.4131 10.2289 10.2289 10.4614 10.4614 10.6792 10.6792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.7191 0.9849 ( 10947 PWs) bands (ev): -39.1888 -39.1888 -36.1563 -36.1563 -17.1443 -17.1443 -15.7325 -15.7325 -15.6851 -15.6851 -5.2724 -5.2724 -5.1393 -5.1393 2.9435 2.9435 3.1679 3.1679 3.6691 3.6691 3.9895 3.9895 4.9926 4.9926 5.3014 5.3014 9.0235 9.0235 9.2066 9.2066 10.4264 10.4264 11.0242 11.0242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.7191-0.7266 ( 10950 PWs) bands (ev): -39.1888 -39.1888 -36.1567 -36.1567 -17.1431 -17.1431 -15.7403 -15.7403 -15.6716 -15.6716 -5.2864 -5.2864 -5.1609 -5.1609 2.5839 2.5839 3.1629 3.1629 4.1158 4.1158 4.4068 4.4068 4.9606 4.9606 5.2478 5.2478 8.1404 8.1404 10.0601 10.0601 10.4445 10.4445 10.8871 10.8871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.7191-0.4413 ( 10936 PWs) bands (ev): -39.1888 -39.1888 -36.1576 -36.1576 -17.1393 -17.1393 -15.7398 -15.7398 -15.6612 -15.6612 -5.3547 -5.3547 -5.1736 -5.1736 2.6552 2.6552 3.1538 3.1538 4.3215 4.3215 4.5408 4.5408 4.9722 4.9722 5.3620 5.3620 7.9019 7.9019 10.2272 10.2272 10.4430 10.4430 10.9225 10.9225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.7191-0.1561 ( 10948 PWs) bands (ev): -39.1888 -39.1888 -36.1583 -36.1583 -17.1352 -17.1352 -15.7246 -15.7246 -15.6694 -15.6694 -5.4262 -5.4262 -5.1655 -5.1655 3.1303 3.1303 3.3432 3.3432 3.9855 3.9855 4.3213 4.3213 4.9442 4.9442 5.1177 5.1177 8.6956 8.6956 9.5713 9.5713 10.3850 10.3850 10.6325 10.6325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4647 0.0000 ( 10955 PWs) bands (ev): -39.1890 -39.1890 -36.1619 -36.1619 -17.1180 -17.1180 -15.6966 -15.6966 -15.6561 -15.6561 -5.7319 -5.7319 -5.1422 -5.1422 2.9585 2.9585 4.0220 4.0220 4.0833 4.0833 4.8175 4.8175 5.2776 5.2776 5.5954 5.5954 9.0232 9.0232 9.1125 9.1125 9.8503 9.8503 10.2202 10.2202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4647 0.2852 ( 10950 PWs) bands (ev): -39.1890 -39.1890 -36.1608 -36.1608 -17.1234 -17.1234 -15.7079 -15.7079 -15.6574 -15.6574 -5.6409 -5.6409 -5.1500 -5.1500 3.1130 3.1130 3.7233 3.7233 3.8901 3.8901 4.5555 4.5555 5.3257 5.3257 5.7120 5.7120 8.4174 8.4174 9.6051 9.6051 9.8814 9.8814 10.5909 10.5909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4647 0.5705 ( 10948 PWs) bands (ev): -39.1888 -39.1888 -36.1583 -36.1583 -17.1352 -17.1352 -15.7246 -15.7246 -15.6694 -15.6694 -5.4262 -5.4262 -5.1655 -5.1655 3.1303 3.1303 3.3432 3.3432 3.9855 3.9855 4.3213 4.3213 4.9442 4.9442 5.1177 5.1177 8.6956 8.6956 9.5713 9.5713 10.3850 10.3850 10.6325 10.6325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4647 0.8557 ( 10956 PWs) bands (ev): -39.1888 -39.1888 -36.1563 -36.1563 -17.1443 -17.1443 -15.7325 -15.7325 -15.6850 -15.6850 -5.2537 -5.2537 -5.1636 -5.1636 3.0159 3.0159 3.4671 3.4671 3.6158 3.6158 3.9682 3.9682 4.6704 4.6704 5.0359 5.0359 9.3048 9.3048 9.5498 9.5498 10.2530 10.2530 10.6004 10.6004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4647-0.8557 ( 10956 PWs) bands (ev): -39.1888 -39.1888 -36.1563 -36.1563 -17.1443 -17.1443 -15.7325 -15.7325 -15.6850 -15.6850 -5.2537 -5.2537 -5.1636 -5.1636 3.0159 3.0159 3.4671 3.4671 3.6158 3.6158 3.9682 3.9682 4.6704 4.6704 5.0359 5.0359 9.3048 9.3048 9.5498 9.5498 10.2530 10.2530 10.6004 10.6004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4647-0.5705 ( 10948 PWs) bands (ev): -39.1888 -39.1888 -36.1583 -36.1583 -17.1352 -17.1352 -15.7246 -15.7246 -15.6694 -15.6694 -5.4262 -5.4262 -5.1655 -5.1655 3.1303 3.1303 3.3432 3.3432 3.9855 3.9855 4.3213 4.3213 4.9442 4.9442 5.1177 5.1177 8.6956 8.6956 9.5713 9.5713 10.3850 10.3850 10.6325 10.6325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4647-0.2852 ( 10950 PWs) bands (ev): -39.1890 -39.1890 -36.1608 -36.1608 -17.1234 -17.1234 -15.7079 -15.7079 -15.6574 -15.6574 -5.6409 -5.6409 -5.1500 -5.1500 3.1130 3.1130 3.7233 3.7233 3.8901 3.8901 4.5555 4.5555 5.3257 5.3257 5.7120 5.7120 8.4174 8.4174 9.6051 9.6051 9.8814 9.8814 10.5909 10.5909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4208-0.2583 ( 10925 PWs) bands (ev): -39.1890 -39.1890 -36.1608 -36.1608 -17.1234 -17.1234 -15.7079 -15.7079 -15.6574 -15.6574 -5.6525 -5.6525 -5.1357 -5.1357 3.0916 3.0916 3.7746 3.7746 3.8902 3.8902 4.5596 4.5596 5.2417 5.2417 5.6810 5.6810 8.3887 8.3887 9.8148 9.8148 9.9942 9.9942 10.6254 10.6254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4208 0.0270 ( 10953 PWs) bands (ev): -39.1890 -39.1890 -36.1619 -36.1619 -17.1181 -17.1181 -15.6967 -15.6967 -15.6561 -15.6561 -5.7071 -5.7071 -5.1708 -5.1708 2.9856 2.9856 3.9964 3.9964 4.1364 4.1364 4.7227 4.7227 5.3041 5.3041 5.6387 5.6387 8.8728 8.8728 9.1059 9.1059 9.8801 9.8801 10.2776 10.2776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4208 0.3122 ( 10944 PWs) bands (ev): -39.1890 -39.1890 -36.1608 -36.1608 -17.1235 -17.1235 -15.7080 -15.7080 -15.6575 -15.6575 -5.5900 -5.5900 -5.2060 -5.2060 3.0839 3.0839 3.4915 3.4915 4.1966 4.1966 4.6412 4.6412 5.3971 5.3971 5.6183 5.6183 8.3120 8.3120 9.4396 9.4396 9.8184 9.8184 10.7337 10.7337 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4208 0.5974 ( 10961 PWs) bands (ev): -39.1889 -39.1889 -36.1583 -36.1583 -17.1352 -17.1352 -15.7247 -15.7247 -15.6694 -15.6694 -5.3920 -5.3920 -5.1976 -5.1976 2.9579 2.9579 3.1946 3.1946 4.2663 4.2663 4.3878 4.3878 4.9744 4.9744 5.2880 5.2880 8.4718 8.4718 9.3533 9.3533 10.5840 10.5840 10.6783 10.6783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4208-1.1140 ( 10945 PWs) bands (ev): -39.1888 -39.1888 -36.1563 -36.1563 -17.1443 -17.1443 -15.7325 -15.7325 -15.6850 -15.6850 -5.2651 -5.2651 -5.1491 -5.1491 2.9676 2.9676 3.3055 3.3055 3.6143 3.6143 3.9982 3.9982 4.8964 4.8964 5.1475 5.1475 9.1014 9.1014 9.4005 9.4005 10.3412 10.3412 10.8531 10.8531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4208-0.8288 ( 10948 PWs) bands (ev): -39.1888 -39.1888 -36.1563 -36.1563 -17.1442 -17.1442 -15.7325 -15.7325 -15.6850 -15.6850 -5.2472 -5.2472 -5.1714 -5.1714 3.0433 3.0433 3.4871 3.4871 3.7042 3.7042 3.9563 3.9563 4.4994 4.4994 5.0176 5.0176 9.4575 9.4575 9.5686 9.5686 10.2161 10.2161 10.4710 10.4710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4208-0.5435 ( 10945 PWs) bands (ev): -39.1888 -39.1888 -36.1583 -36.1583 -17.1352 -17.1352 -15.7246 -15.7246 -15.6693 -15.6693 -5.4542 -5.4542 -5.1357 -5.1357 3.2152 3.2152 3.5258 3.5258 3.6579 3.6579 4.4018 4.4018 4.7621 4.7621 5.1872 5.1872 8.7800 8.7800 9.7523 9.7523 10.2372 10.2372 10.6491 10.6491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1665-0.3874 ( 10953 PWs) bands (ev): -39.1890 -39.1890 -36.1619 -36.1619 -17.1181 -17.1181 -15.6967 -15.6967 -15.6561 -15.6561 -5.7071 -5.7071 -5.1708 -5.1708 2.9856 2.9856 3.9964 3.9964 4.1364 4.1364 4.7227 4.7227 5.3041 5.3041 5.6387 5.6387 8.8728 8.8728 9.1059 9.1059 9.8801 9.8801 10.2776 10.2776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1665-0.1022 ( 10966 PWs) bands (ev): -39.1891 -39.1891 -36.1648 -36.1648 -17.1049 -17.1049 -15.6861 -15.6861 -15.6323 -15.6323 -5.8819 -5.8819 -5.2166 -5.2166 2.7530 2.7530 4.3916 4.3916 4.8257 4.8257 5.0266 5.0266 5.6770 5.6770 5.9415 5.9415 8.6236 8.6236 9.2748 9.2748 9.3926 9.3926 10.0593 10.0593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1665 0.1830 ( 10980 PWs) bands (ev): -39.1891 -39.1891 -36.1648 -36.1648 -17.1049 -17.1049 -15.6862 -15.6862 -15.6323 -15.6323 -5.8430 -5.8430 -5.2645 -5.2645 2.8662 2.8662 4.4502 4.4502 4.7571 4.7571 4.8117 4.8117 5.7482 5.7482 5.9758 5.9758 8.7302 8.7302 9.1505 9.1505 9.2497 9.2497 10.3637 10.3637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1665 0.4683 ( 10960 PWs) bands (ev): -39.1890 -39.1890 -36.1619 -36.1619 -17.1181 -17.1181 -15.6968 -15.6968 -15.6562 -15.6562 -5.6385 -5.6385 -5.2476 -5.2476 3.0754 3.0754 3.7907 3.7907 4.3706 4.3706 4.6918 4.6918 5.2027 5.2027 5.6936 5.6936 8.6968 8.6968 8.9928 8.9928 9.9889 9.9889 10.3576 10.3576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1665-1.2432 ( 10954 PWs) bands (ev): -39.1888 -39.1888 -36.1583 -36.1583 -17.1352 -17.1352 -15.7247 -15.7247 -15.6695 -15.6695 -5.4446 -5.4446 -5.1379 -5.1379 2.9634 2.9634 3.1428 3.1428 4.0233 4.0233 4.6589 4.6589 4.9201 4.9201 5.3645 5.3645 8.3969 8.3969 9.5158 9.5158 10.5903 10.5903 10.7912 10.7912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1665-0.9579 ( 10951 PWs) bands (ev): -39.1888 -39.1888 -36.1567 -36.1567 -17.1430 -17.1430 -15.7403 -15.7403 -15.6716 -15.6716 -5.3362 -5.3362 -5.1112 -5.1112 2.7318 2.7318 3.1916 3.1916 3.9759 3.9759 4.3453 4.3453 4.9218 4.9218 5.0916 5.0916 8.4131 8.4131 10.2289 10.2289 10.4614 10.4614 10.6792 10.6792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1665-0.6727 ( 10948 PWs) bands (ev): -39.1888 -39.1888 -36.1583 -36.1583 -17.1352 -17.1352 -15.7246 -15.7246 -15.6694 -15.6694 -5.4262 -5.4262 -5.1655 -5.1655 3.1303 3.1303 3.3432 3.3432 3.9855 3.9855 4.3213 4.3213 4.9442 4.9442 5.1177 5.1177 8.6956 8.6956 9.5713 9.5713 10.3850 10.3850 10.6325 10.6325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0878-0.5166 ( 10944 PWs) bands (ev): -39.1890 -39.1890 -36.1608 -36.1608 -17.1235 -17.1235 -15.7080 -15.7080 -15.6575 -15.6575 -5.5900 -5.5900 -5.2060 -5.2060 3.0839 3.0839 3.4915 3.4915 4.1966 4.1966 4.6412 4.6412 5.3971 5.3971 5.6183 5.6183 8.3120 8.3120 9.4396 9.4396 9.8184 9.8184 10.7337 10.7337 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0878-0.2313 ( 10980 PWs) bands (ev): -39.1891 -39.1891 -36.1648 -36.1648 -17.1049 -17.1049 -15.6862 -15.6862 -15.6323 -15.6323 -5.8430 -5.8430 -5.2645 -5.2645 2.8662 2.8662 4.4502 4.4502 4.7571 4.7571 4.8117 4.8117 5.7482 5.7482 5.9758 5.9758 8.7302 8.7302 9.1505 9.1505 9.2497 9.2497 10.3637 10.4482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0878 0.0539 ( 10975 PWs) bands (ev): -39.1892 -39.1892 -36.1665 -36.1665 -17.0970 -17.0970 -15.6836 -15.6836 -15.6133 -15.6133 -5.9091 -5.9091 -5.3415 -5.3415 2.8846 2.8846 4.7722 4.7722 4.9547 4.9547 5.1248 5.1248 5.8758 5.8758 6.1143 6.1143 8.8053 8.8053 8.9958 8.9958 9.0045 9.0045 10.5018 10.5018 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0878 0.3391 ( 10958 PWs) bands (ev): -39.1891 -39.1891 -36.1648 -36.1648 -17.1049 -17.1049 -15.6864 -15.6864 -15.6323 -15.6323 -5.7667 -5.7667 -5.3546 -5.3546 3.1086 3.1086 4.2865 4.2865 4.7635 4.7635 4.9844 4.9844 5.4895 5.4895 5.7291 5.7291 8.5697 8.5697 9.3490 9.3490 9.4099 9.4099 9.9380 9.9380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0878-1.3723 ( 10963 PWs) bands (ev): -39.1890 -39.1890 -36.1608 -36.1608 -17.1235 -17.1235 -15.7081 -15.7081 -15.6576 -15.6576 -5.5582 -5.5582 -5.2366 -5.2366 3.0055 3.0055 3.4206 3.4206 4.4938 4.4938 4.8292 4.8292 5.1929 5.1929 5.4331 5.4331 7.9738 7.9738 9.9388 9.9388 10.0022 10.0022 10.3310 10.3310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0878-1.0871 ( 10959 PWs) bands (ev): -39.1888 -39.1888 -36.1576 -36.1576 -17.1393 -17.1393 -15.7398 -15.7398 -15.6613 -15.6613 -5.4074 -5.4074 -5.1114 -5.1114 2.5525 2.5525 3.0454 3.0454 4.5079 4.5079 4.6468 4.6468 5.0390 5.0390 5.3101 5.3101 7.7276 7.7276 10.3573 10.3573 10.5169 10.5169 11.1646 11.1646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0878-0.8018 ( 10936 PWs) bands (ev): -39.1888 -39.1888 -36.1576 -36.1576 -17.1393 -17.1393 -15.7398 -15.7398 -15.6612 -15.6612 -5.3547 -5.3547 -5.1736 -5.1736 2.6552 2.6552 3.1538 3.1538 4.3215 4.3215 4.5408 4.5408 4.9722 4.9722 5.3620 5.3620 7.9019 7.9019 10.2272 10.2272 10.4430 10.4430 10.9225 10.9225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3422-0.6457 ( 10961 PWs) bands (ev): -39.1889 -39.1889 -36.1583 -36.1583 -17.1352 -17.1352 -15.7247 -15.7247 -15.6694 -15.6694 -5.3920 -5.3920 -5.1976 -5.1976 2.9579 2.9579 3.1946 3.1946 4.2663 4.2663 4.3878 4.3878 4.9744 4.9744 5.2880 5.2880 8.4718 8.4718 9.3533 9.3533 10.5840 10.5840 10.6783 10.6783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3422-0.3605 ( 10960 PWs) bands (ev): -39.1890 -39.1890 -36.1619 -36.1619 -17.1181 -17.1181 -15.6968 -15.6968 -15.6562 -15.6562 -5.6385 -5.6385 -5.2476 -5.2476 3.0754 3.0754 3.7907 3.7907 4.3706 4.3706 4.6918 4.6918 5.2027 5.2027 5.6936 5.6936 8.6968 8.6968 8.9928 8.9928 9.9889 9.9889 10.3576 10.3576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3422-0.0752 ( 10958 PWs) bands (ev): -39.1891 -39.1891 -36.1648 -36.1648 -17.1049 -17.1049 -15.6864 -15.6864 -15.6323 -15.6323 -5.7667 -5.7667 -5.3546 -5.3546 3.1086 3.1086 4.2865 4.2865 4.7635 4.7635 4.9844 4.9844 5.4895 5.4895 5.7291 5.7291 8.5697 8.5697 9.3490 9.3490 9.4099 9.4099 9.9380 9.9380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3422 0.2100 ( 10986 PWs) bands (ev): -39.1891 -39.1891 -36.1648 -36.1648 -17.1050 -17.1050 -15.6865 -15.6865 -15.6323 -15.6323 -5.7095 -5.7095 -5.4189 -5.4189 3.2824 3.2824 4.0805 4.0805 4.8452 4.8452 4.9774 4.9774 5.3886 5.3886 5.7574 5.7574 8.6562 8.6562 9.2596 9.2596 9.3008 9.3008 10.3548 10.3548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3422-1.5014 ( 10966 PWs) bands (ev): -39.1890 -39.1890 -36.1619 -36.1619 -17.1182 -17.1182 -15.6969 -15.6969 -15.6562 -15.6562 -5.5527 -5.5527 -5.3401 -5.3401 3.2275 3.2275 3.5328 3.5328 4.6243 4.6243 4.7792 4.7792 5.0423 5.0423 5.6184 5.6184 8.6913 8.6913 8.8377 8.8377 10.1516 10.1516 10.4003 10.4003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3422-1.2162 ( 10961 PWs) bands (ev): -39.1889 -39.1889 -36.1583 -36.1583 -17.1352 -17.1352 -15.7247 -15.7247 -15.6695 -15.6695 -5.4123 -5.4123 -5.1701 -5.1701 2.8321 2.8321 3.1000 3.1000 4.1905 4.1905 4.5975 4.5975 5.0890 5.0890 5.4658 5.4658 8.2165 8.2165 9.3363 9.3363 10.6389 10.6389 10.8368 10.8368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3422-0.9310 ( 10950 PWs) bands (ev): -39.1888 -39.1888 -36.1567 -36.1567 -17.1431 -17.1431 -15.7403 -15.7403 -15.6716 -15.6716 -5.2864 -5.2864 -5.1609 -5.1609 2.5839 2.5839 3.1629 3.1629 4.1158 4.1158 4.4068 4.4068 4.9606 4.9606 5.2478 5.2478 8.1404 8.1404 10.0601 10.0601 10.4445 10.4445 10.8871 10.8871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-1.1838 0.1291 ( 10945 PWs) bands (ev): -39.1888 -39.1888 -36.1563 -36.1563 -17.1443 -17.1443 -15.7325 -15.7325 -15.6850 -15.6850 -5.2651 -5.2651 -5.1491 -5.1491 2.9676 2.9676 3.3055 3.3055 3.6143 3.6143 3.9982 3.9982 4.8964 4.8964 5.1475 5.1475 9.1014 9.1014 9.4005 9.4005 10.3412 10.3412 10.8531 10.8531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-1.1838 0.4144 ( 10954 PWs) bands (ev): -39.1888 -39.1888 -36.1583 -36.1583 -17.1352 -17.1352 -15.7247 -15.7247 -15.6695 -15.6695 -5.4446 -5.4446 -5.1379 -5.1379 2.9634 2.9634 3.1428 3.1428 4.0233 4.0233 4.6589 4.6589 4.9201 4.9201 5.3645 5.3645 8.3969 8.3969 9.5158 9.5158 10.5903 10.5903 10.7910 10.7912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-1.1838 0.6996 ( 10963 PWs) bands (ev): -39.1890 -39.1890 -36.1608 -36.1608 -17.1235 -17.1235 -15.7081 -15.7081 -15.6576 -15.6576 -5.5582 -5.5582 -5.2366 -5.2366 3.0055 3.0055 3.4206 3.4206 4.4938 4.4938 4.8292 4.8292 5.1929 5.1929 5.4331 5.4331 7.9738 7.9738 9.9388 9.9388 10.0022 10.0022 10.3310 10.3310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-1.1838 0.9849 ( 10966 PWs) bands (ev): -39.1890 -39.1890 -36.1619 -36.1619 -17.1182 -17.1182 -15.6969 -15.6969 -15.6562 -15.6562 -5.5527 -5.5527 -5.3401 -5.3401 3.2275 3.2275 3.5328 3.5328 4.6243 4.6243 4.7792 4.7792 5.0423 5.0423 5.6184 5.6184 8.6913 8.6913 8.8377 8.8377 10.1516 10.1516 10.4003 10.4003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-1.1838-0.7266 ( 10968 PWs) bands (ev): -39.1890 -39.1890 -36.1608 -36.1608 -17.1235 -17.1235 -15.7081 -15.7081 -15.6576 -15.6576 -5.4959 -5.4959 -5.3031 -5.3031 3.0829 3.0829 3.2286 3.2286 4.7863 4.7863 4.9884 4.9884 5.0672 5.0672 5.2956 5.2956 7.9703 7.9703 9.7083 9.7083 9.8920 9.8920 10.6275 10.6275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-1.1838-0.4413 ( 10961 PWs) bands (ev): -39.1889 -39.1889 -36.1583 -36.1583 -17.1352 -17.1352 -15.7247 -15.7247 -15.6695 -15.6695 -5.4123 -5.4123 -5.1701 -5.1701 2.8321 2.8321 3.1000 3.1000 4.1905 4.1905 4.5975 4.5975 5.0890 5.0890 5.4658 5.4658 8.2165 8.2165 9.3363 9.3363 10.6389 10.6389 10.8368 10.8368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-1.1838-0.1561 ( 10947 PWs) bands (ev): -39.1888 -39.1888 -36.1563 -36.1563 -17.1443 -17.1443 -15.7325 -15.7325 -15.6851 -15.6851 -5.2724 -5.2724 -5.1393 -5.1393 2.9435 2.9435 3.1679 3.1679 3.6691 3.6691 3.9895 3.9895 4.9926 4.9926 5.3014 5.3014 9.0235 9.0235 9.2066 9.2066 10.4264 10.4264 11.0242 11.0242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.9295-0.0000 ( 10948 PWs) bands (ev): -39.1888 -39.1888 -36.1563 -36.1563 -17.1442 -17.1442 -15.7325 -15.7325 -15.6850 -15.6850 -5.2472 -5.2472 -5.1714 -5.1714 3.0433 3.0433 3.4871 3.4871 3.7042 3.7042 3.9563 3.9563 4.4994 4.4994 5.0176 5.0176 9.4575 9.4575 9.5686 9.5686 10.2161 10.2161 10.4710 10.4710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.9295 0.2852 ( 10951 PWs) bands (ev): -39.1888 -39.1888 -36.1567 -36.1567 -17.1430 -17.1430 -15.7403 -15.7403 -15.6716 -15.6716 -5.3362 -5.3362 -5.1112 -5.1112 2.7318 2.7318 3.1916 3.1916 3.9759 3.9759 4.3453 4.3453 4.9218 4.9218 5.0916 5.0916 8.4131 8.4131 10.2289 10.2289 10.4614 10.4614 10.6792 10.6792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.9295 0.5705 ( 10959 PWs) bands (ev): -39.1888 -39.1888 -36.1576 -36.1576 -17.1393 -17.1393 -15.7398 -15.7398 -15.6613 -15.6613 -5.4074 -5.4074 -5.1114 -5.1114 2.5525 2.5525 3.0454 3.0454 4.5079 4.5079 4.6468 4.6468 5.0390 5.0390 5.3101 5.3101 7.7276 7.7276 10.3573 10.3573 10.5169 10.5169 11.1646 11.1646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.9295 0.8557 ( 10961 PWs) bands (ev): -39.1889 -39.1889 -36.1583 -36.1583 -17.1352 -17.1352 -15.7247 -15.7247 -15.6695 -15.6695 -5.4123 -5.4123 -5.1701 -5.1701 2.8321 2.8321 3.1000 3.1000 4.1905 4.1905 4.5975 4.5975 5.0890 5.0890 5.4658 5.4658 8.2165 8.2165 9.3363 9.3363 10.6389 10.6389 10.8368 10.8368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.9295-0.8557 ( 10961 PWs) bands (ev): -39.1889 -39.1889 -36.1583 -36.1583 -17.1352 -17.1352 -15.7247 -15.7247 -15.6695 -15.6695 -5.4123 -5.4123 -5.1701 -5.1701 2.8321 2.8321 3.1000 3.1000 4.1905 4.1905 4.5975 4.5975 5.0890 5.0890 5.4658 5.4658 8.2165 8.2165 9.3363 9.3363 10.6389 10.6389 10.8368 10.8368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.9295-0.5705 ( 10959 PWs) bands (ev): -39.1888 -39.1888 -36.1576 -36.1576 -17.1393 -17.1393 -15.7398 -15.7398 -15.6613 -15.6613 -5.4074 -5.4074 -5.1114 -5.1114 2.5525 2.5525 3.0454 3.0454 4.5079 4.5079 4.6468 4.6468 5.0390 5.0390 5.3101 5.3101 7.7276 7.7276 10.3573 10.3573 10.5169 10.5169 11.1646 11.1646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.9295-0.2852 ( 10951 PWs) bands (ev): -39.1888 -39.1888 -36.1567 -36.1567 -17.1430 -17.1430 -15.7403 -15.7403 -15.6716 -15.6716 -5.3362 -5.3362 -5.1112 -5.1112 2.7318 2.7318 3.1916 3.1916 3.9759 3.9759 4.3453 4.3453 4.9218 4.9218 5.0916 5.0916 8.4131 8.4131 10.2289 10.2289 10.4614 10.4614 10.6792 10.6792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6752-0.1291 ( 10945 PWs) bands (ev): -39.1888 -39.1888 -36.1583 -36.1583 -17.1352 -17.1352 -15.7246 -15.7246 -15.6693 -15.6693 -5.4542 -5.4542 -5.1357 -5.1357 3.2152 3.2152 3.5258 3.5258 3.6579 3.6579 4.4018 4.4018 4.7621 4.7621 5.1872 5.1872 8.7800 8.7800 9.7523 9.7523 10.2372 10.2372 10.6491 10.6491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6752 0.1561 ( 10948 PWs) bands (ev): -39.1888 -39.1888 -36.1583 -36.1583 -17.1352 -17.1352 -15.7246 -15.7246 -15.6694 -15.6694 -5.4262 -5.4262 -5.1655 -5.1655 3.1303 3.1303 3.3432 3.3432 3.9855 3.9855 4.3213 4.3213 4.9442 4.9442 5.1177 5.1177 8.6956 8.6956 9.5713 9.5713 10.3850 10.3850 10.6325 10.6325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6752 0.4413 ( 10936 PWs) bands (ev): -39.1888 -39.1888 -36.1576 -36.1576 -17.1393 -17.1393 -15.7398 -15.7398 -15.6612 -15.6612 -5.3547 -5.3547 -5.1736 -5.1736 2.6552 2.6552 3.1538 3.1538 4.3215 4.3215 4.5408 4.5408 4.9722 4.9722 5.3620 5.3620 7.9019 7.9019 10.2272 10.2272 10.4430 10.4430 10.9225 10.9225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6752 0.7266 ( 10950 PWs) bands (ev): -39.1888 -39.1888 -36.1567 -36.1567 -17.1431 -17.1431 -15.7403 -15.7403 -15.6716 -15.6716 -5.2864 -5.2864 -5.1609 -5.1609 2.5839 2.5839 3.1629 3.1629 4.1158 4.1158 4.4068 4.4068 4.9606 4.9606 5.2478 5.2478 8.1404 8.1404 10.0601 10.0601 10.4445 10.4445 10.8871 10.8871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6752-0.9849 ( 10947 PWs) bands (ev): -39.1888 -39.1888 -36.1563 -36.1563 -17.1443 -17.1443 -15.7325 -15.7325 -15.6851 -15.6851 -5.2724 -5.2724 -5.1393 -5.1393 2.9435 2.9435 3.1679 3.1679 3.6691 3.6691 3.9895 3.9895 4.9926 4.9926 5.3014 5.3014 9.0235 9.0235 9.2066 9.2066 10.4264 10.4264 11.0242 11.0242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6752-0.6996 ( 10951 PWs) bands (ev): -39.1888 -39.1888 -36.1567 -36.1567 -17.1430 -17.1430 -15.7403 -15.7403 -15.6716 -15.6716 -5.3362 -5.3362 -5.1112 -5.1112 2.7318 2.7318 3.1916 3.1916 3.9759 3.9759 4.3453 4.3453 4.9218 4.9218 5.0916 5.0916 8.4131 8.4131 10.2289 10.2289 10.4614 10.4614 10.6792 10.6792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6752-0.4144 ( 10930 PWs) bands (ev): -39.1888 -39.1888 -36.1576 -36.1576 -17.1392 -17.1392 -15.7397 -15.7397 -15.6612 -15.6612 -5.4169 -5.4169 -5.1094 -5.1094 2.8324 2.8324 3.2987 3.2987 3.8512 3.8512 4.3948 4.3948 4.9020 4.9020 5.5494 5.5494 8.1185 8.1185 10.4200 10.4200 10.4823 10.4823 10.8330 10.8330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6313-0.3874 ( 10928 PWs) bands (ev): -39.1888 -39.1888 -36.1576 -36.1576 -17.1392 -17.1392 -15.7397 -15.7397 -15.6612 -15.6612 -5.4492 -5.4492 -5.0728 -5.0728 2.8729 2.8729 3.3327 3.3327 3.7221 3.7221 4.3580 4.3580 4.8885 4.8885 5.6052 5.6052 8.1700 8.1700 10.4684 10.4684 10.6597 10.6597 10.7282 10.7282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6313-0.1022 ( 10946 PWs) bands (ev): -39.1888 -39.1888 -36.1583 -36.1583 -17.1352 -17.1352 -15.7246 -15.7246 -15.6694 -15.6694 -5.4611 -5.4611 -5.1248 -5.1248 3.1736 3.1736 3.2536 3.2536 3.8358 3.8358 4.6131 4.6131 4.7008 4.7008 5.2680 5.2680 8.6513 8.6513 9.6941 9.6941 10.3853 10.3853 10.6883 10.6883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6313 0.1830 ( 10961 PWs) bands (ev): -39.1889 -39.1889 -36.1583 -36.1583 -17.1352 -17.1352 -15.7247 -15.7247 -15.6694 -15.6694 -5.3920 -5.3920 -5.1976 -5.1976 2.9579 2.9579 3.1946 3.1946 4.2663 4.2663 4.3878 4.3878 4.9744 4.9744 5.2880 5.2880 8.4718 8.4718 9.3533 9.3533 10.5840 10.5840 10.6783 10.6783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6313 0.4683 ( 10942 PWs) bands (ev): -39.1888 -39.1888 -36.1576 -36.1576 -17.1393 -17.1393 -15.7398 -15.7398 -15.6613 -15.6613 -5.2898 -5.2898 -5.2367 -5.2367 2.4981 2.4981 3.0838 3.0838 4.6572 4.6572 4.8365 4.8365 4.9808 4.9808 5.1579 5.1579 7.6413 7.6413 10.1007 10.1007 10.4691 10.4691 10.7219 10.7219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6313-1.2432 ( 10952 PWs) bands (ev): -39.1888 -39.1888 -36.1567 -36.1567 -17.1431 -17.1431 -15.7403 -15.7403 -15.6717 -15.6717 -5.2314 -5.2314 -5.2158 -5.2158 2.5250 2.5250 3.1577 3.1577 4.2149 4.2149 4.3547 4.3547 4.9769 4.9769 5.3619 5.3619 8.0088 8.0088 9.9815 9.9815 10.4404 10.4404 11.0034 11.0034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6313-0.9579 ( 10945 PWs) bands (ev): -39.1888 -39.1888 -36.1563 -36.1563 -17.1443 -17.1443 -15.7325 -15.7325 -15.6850 -15.6850 -5.2651 -5.2651 -5.1491 -5.1491 2.9676 2.9676 3.3055 3.3055 3.6143 3.6143 3.9982 3.9982 4.8964 4.8964 5.1475 5.1475 9.1014 9.1014 9.4005 9.4005 10.3412 10.3412 10.8531 10.8531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6313-0.6727 ( 10954 PWs) bands (ev): -39.1888 -39.1888 -36.1567 -36.1567 -17.1430 -17.1430 -15.7402 -15.7402 -15.6715 -15.6715 -5.3640 -5.3640 -5.0835 -5.0835 2.8614 2.8614 3.2717 3.2717 3.8478 3.8478 4.1727 4.1727 4.8962 4.8962 5.0567 5.0567 8.6220 8.6220 10.3095 10.3095 10.5089 10.5089 10.5591 10.5591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3769-0.5166 ( 10946 PWs) bands (ev): -39.1888 -39.1888 -36.1583 -36.1583 -17.1352 -17.1352 -15.7246 -15.7246 -15.6694 -15.6694 -5.4611 -5.4611 -5.1248 -5.1248 3.1736 3.1736 3.2536 3.2536 3.8358 3.8358 4.6131 4.6131 4.7008 4.7008 5.2680 5.2680 8.6513 8.6513 9.6941 9.6941 10.3853 10.3853 10.6883 10.6883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3769-0.2313 ( 10932 PWs) bands (ev): -39.1890 -39.1890 -36.1608 -36.1608 -17.1235 -17.1235 -15.7080 -15.7080 -15.6575 -15.6575 -5.6218 -5.6218 -5.1682 -5.1682 3.0204 3.0204 3.6412 3.6412 4.1340 4.1340 4.6518 4.6518 5.2732 5.2732 5.5488 5.5488 8.1838 8.1838 9.9859 9.9859 10.0496 10.0496 10.3736 10.3736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3769 0.0539 ( 10960 PWs) bands (ev): -39.1890 -39.1890 -36.1619 -36.1619 -17.1181 -17.1181 -15.6968 -15.6968 -15.6562 -15.6562 -5.6385 -5.6385 -5.2476 -5.2476 3.0754 3.0754 3.7907 3.7907 4.3706 4.3706 4.6918 4.6918 5.2027 5.2027 5.6936 5.6936 8.6968 8.6968 8.9928 8.9928 9.9889 9.9889 10.3576 10.3576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3769 0.3391 ( 10963 PWs) bands (ev): -39.1890 -39.1890 -36.1608 -36.1608 -17.1235 -17.1235 -15.7081 -15.7081 -15.6575 -15.6575 -5.5190 -5.5190 -5.2807 -5.2807 3.1050 3.1050 3.2626 3.2626 4.5831 4.5831 4.8141 4.8141 5.2651 5.2651 5.4415 5.4415 8.1350 8.1350 9.4847 9.4847 9.8346 9.8346 10.9365 10.9365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3769-1.3723 ( 10957 PWs) bands (ev): -39.1889 -39.1889 -36.1583 -36.1583 -17.1352 -17.1352 -15.7247 -15.7247 -15.6695 -15.6695 -5.3844 -5.3844 -5.2011 -5.2011 2.8345 2.8345 3.1162 3.1162 4.3074 4.3074 4.5006 4.5006 5.0539 5.0539 5.4592 5.4592 8.2593 8.2593 9.2552 9.2552 10.6222 10.6222 10.7839 10.7839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3769-1.0871 ( 10947 PWs) bands (ev): -39.1888 -39.1888 -36.1563 -36.1563 -17.1443 -17.1443 -15.7325 -15.7325 -15.6851 -15.6851 -5.2724 -5.2724 -5.1393 -5.1393 2.9435 2.9435 3.1679 3.1679 3.6691 3.6691 3.9895 3.9895 4.9926 4.9926 5.3014 5.3014 9.0235 9.0235 9.2066 9.2066 10.4264 10.4264 11.0242 11.0242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3769-0.8018 ( 10956 PWs) bands (ev): -39.1888 -39.1888 -36.1563 -36.1563 -17.1443 -17.1443 -15.7325 -15.7325 -15.6850 -15.6850 -5.2537 -5.2537 -5.1636 -5.1636 3.0159 3.0159 3.4671 3.4671 3.6158 3.6158 3.9682 3.9682 4.6704 4.6704 5.0359 5.0359 9.3048 9.3048 9.5498 9.5498 10.2530 10.2530 10.6004 10.6004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1226-0.6457 ( 10961 PWs) bands (ev): -39.1889 -39.1889 -36.1583 -36.1583 -17.1352 -17.1352 -15.7247 -15.7247 -15.6694 -15.6694 -5.3920 -5.3920 -5.1976 -5.1976 2.9579 2.9579 3.1946 3.1946 4.2663 4.2663 4.3878 4.3878 4.9744 4.9744 5.2880 5.2880 8.4718 8.4718 9.3533 9.3533 10.5840 10.5840 10.6783 10.6783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1226-0.3605 ( 10960 PWs) bands (ev): -39.1890 -39.1890 -36.1619 -36.1619 -17.1181 -17.1181 -15.6968 -15.6968 -15.6562 -15.6562 -5.6385 -5.6385 -5.2476 -5.2476 3.0754 3.0754 3.7907 3.7907 4.3706 4.3706 4.6918 4.6918 5.2027 5.2027 5.6936 5.6936 8.6968 8.6968 8.9928 8.9928 9.9889 9.9889 10.3576 10.3576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1226-0.0752 ( 10958 PWs) bands (ev): -39.1891 -39.1891 -36.1648 -36.1648 -17.1049 -17.1049 -15.6864 -15.6864 -15.6323 -15.6323 -5.7667 -5.7667 -5.3546 -5.3546 3.1086 3.1086 4.2865 4.2865 4.7635 4.7635 4.9844 4.9844 5.4895 5.4895 5.7291 5.7291 8.5697 8.5697 9.3490 9.3490 9.4099 9.4099 9.9380 9.9380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1226 0.2100 ( 10986 PWs) bands (ev): -39.1891 -39.1891 -36.1648 -36.1648 -17.1050 -17.1050 -15.6865 -15.6865 -15.6323 -15.6323 -5.7095 -5.7095 -5.4189 -5.4189 3.2824 3.2824 4.0805 4.0805 4.8452 4.8452 4.9774 4.9774 5.3886 5.3886 5.7574 5.7574 8.6562 8.6562 9.2596 9.2596 9.3008 9.3008 10.3548 10.3548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1226-1.5014 ( 10966 PWs) bands (ev): -39.1890 -39.1890 -36.1619 -36.1619 -17.1182 -17.1182 -15.6969 -15.6969 -15.6562 -15.6562 -5.5527 -5.5527 -5.3401 -5.3401 3.2275 3.2275 3.5328 3.5328 4.6243 4.6243 4.7792 4.7792 5.0423 5.0423 5.6184 5.6184 8.6913 8.6913 8.8377 8.8377 10.1516 10.1516 10.4003 10.4003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1226-1.2162 ( 10961 PWs) bands (ev): -39.1889 -39.1889 -36.1583 -36.1583 -17.1352 -17.1352 -15.7247 -15.7247 -15.6695 -15.6695 -5.4123 -5.4123 -5.1701 -5.1701 2.8321 2.8321 3.1000 3.1000 4.1905 4.1905 4.5975 4.5975 5.0890 5.0890 5.4658 5.4658 8.2165 8.2165 9.3363 9.3363 10.6389 10.6389 10.8368 10.8368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1226-0.9310 ( 10950 PWs) bands (ev): -39.1888 -39.1888 -36.1567 -36.1567 -17.1431 -17.1431 -15.7403 -15.7403 -15.6716 -15.6716 -5.2864 -5.2864 -5.1609 -5.1609 2.5839 2.5839 3.1629 3.1629 4.1158 4.1158 4.4068 4.4068 4.9606 4.9606 5.2478 5.2478 8.1404 8.1404 10.0601 10.0601 10.4445 10.4445 10.8871 10.8871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1317-0.7749 ( 10942 PWs) bands (ev): -39.1888 -39.1888 -36.1576 -36.1576 -17.1393 -17.1393 -15.7398 -15.7398 -15.6613 -15.6613 -5.2898 -5.2898 -5.2367 -5.2367 2.4981 2.4981 3.0838 3.0838 4.6572 4.6572 4.8365 4.8365 4.9808 4.9808 5.1579 5.1579 7.6413 7.6413 10.1007 10.1007 10.4691 10.4691 10.7219 10.7219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1317-0.4896 ( 10963 PWs) bands (ev): -39.1890 -39.1890 -36.1608 -36.1608 -17.1235 -17.1235 -15.7081 -15.7081 -15.6575 -15.6575 -5.5190 -5.5190 -5.2807 -5.2807 3.1050 3.1050 3.2626 3.2626 4.5831 4.5831 4.8141 4.8141 5.2651 5.2651 5.4415 5.4415 8.1350 8.1350 9.4847 9.4847 9.8346 9.8346 10.9365 10.9365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1317-0.2044 ( 10986 PWs) bands (ev): -39.1891 -39.1891 -36.1648 -36.1648 -17.1050 -17.1050 -15.6865 -15.6865 -15.6323 -15.6323 -5.7095 -5.7095 -5.4189 -5.4189 3.2824 3.2824 4.0805 4.0805 4.8452 4.8452 4.9774 4.9774 5.3886 5.3886 5.7574 5.7574 8.6562 8.6562 9.2596 9.2596 9.3008 9.3008 10.3548 10.3548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1317 0.0809 ( 10999 PWs) bands (ev): -39.1892 -39.1892 -36.1665 -36.1665 -17.0971 -17.0971 -15.6838 -15.6838 -15.6133 -15.6133 -5.7392 -5.7392 -5.5364 -5.5364 3.4732 3.4732 4.3227 4.3227 4.8369 4.8369 5.0108 5.0108 5.7661 5.7661 6.0257 6.0257 8.6918 8.6918 9.0111 9.0111 9.0127 9.0127 10.4759 10.4759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1317-1.6306 ( 10968 PWs) bands (ev): -39.1891 -39.1891 -36.1648 -36.1648 -17.1050 -17.1050 -15.6865 -15.6865 -15.6324 -15.6324 -5.6219 -5.6219 -5.5126 -5.5126 3.5737 3.5737 3.8096 3.8096 4.9175 4.9175 5.0315 5.0315 5.3002 5.3002 5.5967 5.5967 8.6005 8.6005 9.3223 9.3223 9.3776 9.3776 10.0956 10.0956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1317-1.3453 ( 10968 PWs) bands (ev): -39.1890 -39.1890 -36.1608 -36.1608 -17.1235 -17.1235 -15.7081 -15.7081 -15.6576 -15.6576 -5.4959 -5.4959 -5.3031 -5.3031 3.0829 3.0829 3.2286 3.2286 4.7863 4.7863 4.9884 4.9884 5.0672 5.0672 5.2956 5.2956 7.9703 7.9703 9.7083 9.7083 9.8920 9.8920 10.6275 10.6275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1317-1.0601 ( 10955 PWs) bands (ev): -39.1888 -39.1888 -36.1576 -36.1576 -17.1393 -17.1393 -15.7398 -15.7398 -15.6613 -15.6613 -5.3435 -5.3435 -5.1788 -5.1788 2.4578 2.4578 3.0460 3.0460 4.7446 4.7446 4.8588 4.8588 4.9997 4.9997 5.1651 5.1651 7.5441 7.5441 10.1633 10.1633 10.4921 10.4921 10.8166 10.8166 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.3942-0.0000 ( 10952 PWs) bands (ev): -39.1888 -39.1888 -36.1567 -36.1567 -17.1431 -17.1431 -15.7403 -15.7403 -15.6717 -15.6717 -5.2314 -5.2314 -5.2158 -5.2158 2.5250 2.5250 3.1577 3.1577 4.2149 4.2149 4.3547 4.3547 4.9769 4.9769 5.3619 5.3619 8.0088 8.0088 9.9815 9.9815 10.4404 10.4404 11.0034 11.0034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.3942 0.2852 ( 10957 PWs) bands (ev): -39.1889 -39.1889 -36.1583 -36.1583 -17.1352 -17.1352 -15.7247 -15.7247 -15.6695 -15.6695 -5.3844 -5.3844 -5.2011 -5.2011 2.8345 2.8345 3.1162 3.1162 4.3074 4.3074 4.5006 4.5006 5.0539 5.0539 5.4592 5.4592 8.2593 8.2593 9.2552 9.2552 10.6222 10.6222 10.7839 10.7839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.3942 0.5705 ( 10966 PWs) bands (ev): -39.1890 -39.1890 -36.1619 -36.1619 -17.1182 -17.1182 -15.6969 -15.6969 -15.6562 -15.6562 -5.5527 -5.5527 -5.3401 -5.3401 3.2275 3.2275 3.5328 3.5328 4.6243 4.6243 4.7792 4.7792 5.0423 5.0423 5.6184 5.6184 8.6913 8.6913 8.8377 8.8377 10.1516 10.1516 10.4003 10.4003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.3942 0.8557 ( 10968 PWs) bands (ev): -39.1891 -39.1891 -36.1648 -36.1648 -17.1050 -17.1050 -15.6865 -15.6865 -15.6324 -15.6324 -5.6219 -5.6219 -5.5126 -5.5126 3.5737 3.5737 3.8096 3.8096 4.9175 4.9175 5.0315 5.0315 5.3002 5.3002 5.5967 5.5967 8.6005 8.6005 9.3223 9.3223 9.3776 9.3776 10.0956 10.0956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.3942-0.8557 ( 10968 PWs) bands (ev): -39.1891 -39.1891 -36.1648 -36.1648 -17.1050 -17.1050 -15.6865 -15.6865 -15.6324 -15.6324 -5.6219 -5.6219 -5.5126 -5.5126 3.5737 3.5737 3.8096 3.8096 4.9175 4.9175 5.0315 5.0315 5.3002 5.3002 5.5967 5.5967 8.6005 8.6005 9.3223 9.3223 9.3776 9.3776 10.0956 10.0956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.3942-0.5705 ( 10966 PWs) bands (ev): -39.1890 -39.1890 -36.1619 -36.1619 -17.1182 -17.1182 -15.6969 -15.6969 -15.6562 -15.6562 -5.5527 -5.5527 -5.3401 -5.3401 3.2275 3.2275 3.5328 3.5328 4.6243 4.6243 4.7792 4.7792 5.0423 5.0423 5.6184 5.6184 8.6913 8.6913 8.8377 8.8377 10.1516 10.1516 10.4003 10.4003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.3942-0.2852 ( 10957 PWs) bands (ev): -39.1889 -39.1889 -36.1583 -36.1583 -17.1352 -17.1352 -15.7247 -15.7247 -15.6695 -15.6695 -5.3844 -5.3844 -5.2011 -5.2011 2.8345 2.8345 3.1162 3.1162 4.3074 4.3074 4.5006 4.5006 5.0539 5.0539 5.4592 5.4592 8.2593 8.2593 9.2552 9.2552 10.6222 10.6222 10.7839 10.7839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.1399-0.1291 ( 10945 PWs) bands (ev): -39.1888 -39.1888 -36.1563 -36.1563 -17.1443 -17.1443 -15.7325 -15.7325 -15.6850 -15.6850 -5.2651 -5.2651 -5.1491 -5.1491 2.9676 2.9676 3.3055 3.3055 3.6143 3.6143 3.9982 3.9982 4.8964 4.8964 5.1475 5.1475 9.1014 9.1014 9.4005 9.4005 10.3412 10.3412 10.8531 10.8531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.1399 0.1561 ( 10947 PWs) bands (ev): -39.1888 -39.1888 -36.1563 -36.1563 -17.1443 -17.1443 -15.7325 -15.7325 -15.6851 -15.6851 -5.2724 -5.2724 -5.1393 -5.1393 2.9435 2.9435 3.1679 3.1679 3.6691 3.6691 3.9895 3.9895 4.9926 4.9926 5.3014 5.3014 9.0235 9.0235 9.2066 9.2066 10.4264 10.4264 11.0242 11.0242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.1399 0.4413 ( 10961 PWs) bands (ev): -39.1889 -39.1889 -36.1583 -36.1583 -17.1352 -17.1352 -15.7247 -15.7247 -15.6695 -15.6695 -5.4123 -5.4123 -5.1701 -5.1701 2.8321 2.8321 3.1000 3.1000 4.1905 4.1905 4.5975 4.5975 5.0890 5.0890 5.4658 5.4658 8.2165 8.2165 9.3363 9.3363 10.6389 10.6389 10.8368 10.8368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.1399 0.7266 ( 10968 PWs) bands (ev): -39.1890 -39.1890 -36.1608 -36.1608 -17.1235 -17.1235 -15.7081 -15.7081 -15.6576 -15.6576 -5.4959 -5.4959 -5.3031 -5.3031 3.0829 3.0829 3.2286 3.2286 4.7863 4.7863 4.9884 4.9884 5.0672 5.0672 5.2956 5.2956 7.9703 7.9703 9.7083 9.7083 9.8920 9.8920 10.6275 10.6275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.1399-0.9849 ( 10966 PWs) bands (ev): -39.1890 -39.1890 -36.1619 -36.1619 -17.1182 -17.1182 -15.6969 -15.6969 -15.6562 -15.6562 -5.5527 -5.5527 -5.3401 -5.3401 3.2275 3.2275 3.5328 3.5328 4.6243 4.6243 4.7792 4.7792 5.0423 5.0423 5.6184 5.6184 8.6913 8.6913 8.8377 8.8377 10.1516 10.1516 10.4003 10.4003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.1399-0.6996 ( 10963 PWs) bands (ev): -39.1890 -39.1890 -36.1608 -36.1608 -17.1235 -17.1235 -15.7081 -15.7081 -15.6576 -15.6576 -5.5582 -5.5582 -5.2366 -5.2366 3.0055 3.0055 3.4206 3.4206 4.4938 4.4938 4.8292 4.8292 5.1929 5.1929 5.4331 5.4331 7.9738 7.9738 9.9388 9.9388 10.0022 10.0022 10.3310 10.3310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.1399-0.4144 ( 10954 PWs) bands (ev): -39.1888 -39.1888 -36.1583 -36.1583 -17.1352 -17.1352 -15.7247 -15.7247 -15.6695 -15.6695 -5.4446 -5.4446 -5.1379 -5.1379 2.9634 2.9634 3.1428 3.1428 4.0233 4.0233 4.6589 4.6589 4.9201 4.9201 5.3645 5.3645 8.3969 8.3969 9.5158 9.5158 10.5903 10.5903 10.7912 10.7912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.8856-0.2583 ( 10954 PWs) bands (ev): -39.1888 -39.1888 -36.1567 -36.1567 -17.1430 -17.1430 -15.7402 -15.7402 -15.6715 -15.6715 -5.3640 -5.3640 -5.0835 -5.0835 2.8614 2.8614 3.2717 3.2717 3.8478 3.8478 4.1727 4.1727 4.8962 4.8962 5.0567 5.0567 8.6220 8.6220 10.3095 10.3095 10.5089 10.5089 10.5591 10.5591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.8856 0.0270 ( 10956 PWs) bands (ev): -39.1888 -39.1888 -36.1563 -36.1563 -17.1443 -17.1443 -15.7325 -15.7325 -15.6850 -15.6850 -5.2537 -5.2537 -5.1636 -5.1636 3.0159 3.0159 3.4671 3.4671 3.6158 3.6158 3.9682 3.9682 4.6704 4.6704 5.0359 5.0359 9.3048 9.3048 9.5498 9.5498 10.2530 10.2530 10.6004 10.6004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.8856 0.3122 ( 10950 PWs) bands (ev): -39.1888 -39.1888 -36.1567 -36.1567 -17.1431 -17.1431 -15.7403 -15.7403 -15.6716 -15.6716 -5.2864 -5.2864 -5.1609 -5.1609 2.5839 2.5839 3.1629 3.1629 4.1158 4.1158 4.4068 4.4068 4.9606 4.9606 5.2478 5.2478 8.1404 8.1404 10.0601 10.0601 10.4445 10.4445 10.8871 10.8871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.8856 0.5974 ( 10955 PWs) bands (ev): -39.1888 -39.1888 -36.1576 -36.1576 -17.1393 -17.1393 -15.7398 -15.7398 -15.6613 -15.6613 -5.3435 -5.3435 -5.1788 -5.1788 2.4578 2.4578 3.0460 3.0460 4.7446 4.7446 4.8588 4.8588 4.9997 4.9997 5.1651 5.1651 7.5441 7.5441 10.1633 10.1633 10.4921 10.4921 10.8166 10.8166 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.8856-1.1140 ( 10957 PWs) bands (ev): -39.1889 -39.1889 -36.1583 -36.1583 -17.1352 -17.1352 -15.7247 -15.7247 -15.6695 -15.6695 -5.3844 -5.3844 -5.2011 -5.2011 2.8345 2.8345 3.1162 3.1162 4.3074 4.3074 4.5006 4.5006 5.0539 5.0539 5.4592 5.4592 8.2593 8.2593 9.2552 9.2552 10.6222 10.6222 10.7839 10.7839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.8856-0.8288 ( 10954 PWs) bands (ev): -39.1888 -39.1888 -36.1583 -36.1583 -17.1352 -17.1352 -15.7247 -15.7247 -15.6695 -15.6695 -5.4446 -5.4446 -5.1379 -5.1379 2.9634 2.9634 3.1428 3.1428 4.0233 4.0233 4.6589 4.6589 4.9201 4.9201 5.3645 5.3645 8.3969 8.3969 9.5158 9.5158 10.5903 10.5903 10.7910 10.7912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.8856-0.5435 ( 10934 PWs) bands (ev): -39.1888 -39.1888 -36.1576 -36.1576 -17.1392 -17.1392 -15.7397 -15.7397 -15.6612 -15.6612 -5.4455 -5.4455 -5.0731 -5.0731 2.7430 2.7430 3.1123 3.1123 4.1421 4.1421 4.4247 4.4247 4.9565 4.9565 5.5050 5.5050 8.0114 8.0114 10.5145 10.5145 10.6164 10.6164 10.8556 10.8556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 7.2537 ev ! total energy = -140.50768061 Ry Harris-Foulkes estimate = -140.50768060 Ry estimated scf accuracy < 7.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -32.04063910 Ry hartree contribution = 23.24509797 Ry xc contribution = -34.52750848 Ry ewald contribution = -97.18463099 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file LiYSe2.save init_run : 21.82s CPU 22.10s WALL ( 1 calls) electrons : 411.56s CPU 414.04s WALL ( 1 calls) Called by init_run: wfcinit : 21.42s CPU 21.62s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 344.54s CPU 346.69s WALL ( 9 calls) sum_band : 66.39s CPU 66.68s WALL ( 9 calls) v_of_rho : 0.14s CPU 0.13s WALL ( 9 calls) v_h : 0.01s CPU 0.01s WALL ( 9 calls) v_xc : 0.13s CPU 0.12s WALL ( 9 calls) newd : 0.44s CPU 0.48s WALL ( 9 calls) mix_rho : 0.04s CPU 0.05s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.80s CPU 0.83s WALL ( 3268 calls) cegterg : 337.14s CPU 338.49s WALL ( 1548 calls) Called by sum_band: sum_band:bec : 2.01s CPU 2.02s WALL ( 1548 calls) addusdens : 0.44s CPU 0.44s WALL ( 9 calls) Called by *egterg: h_psi : 321.80s CPU 323.15s WALL ( 5895 calls) s_psi : 2.53s CPU 2.66s WALL ( 5895 calls) g_psi : 0.29s CPU 0.32s WALL ( 4175 calls) cdiaghg : 17.40s CPU 17.66s WALL ( 5551 calls) cegterg:over : 4.35s CPU 4.14s WALL ( 4175 calls) cegterg:upda : 4.13s CPU 4.25s WALL ( 4175 calls) cegterg:last : 1.26s CPU 1.30s WALL ( 1548 calls) cdiaghg:chol : 1.12s CPU 1.13s WALL ( 5551 calls) cdiaghg:inve : 0.33s CPU 0.35s WALL ( 5551 calls) cdiaghg:para : 1.34s CPU 1.16s WALL ( 11102 calls) Called by h_psi: h_psi:vloc : 314.15s CPU 315.44s WALL ( 5895 calls) h_psi:vnl : 7.15s CPU 7.23s WALL ( 5895 calls) add_vuspsi : 3.23s CPU 3.25s WALL ( 5895 calls) General routines calbec : 5.20s CPU 5.27s WALL ( 7443 calls) fft : 0.17s CPU 0.16s WALL ( 173 calls) fftw : 351.70s CPU 353.07s WALL ( 671488 calls) Parallel routines fft_scatter : 65.60s CPU 65.77s WALL ( 671661 calls) PWSCF : 7m24.67s CPU 7m33.69s WALL This run was terminated on: 20:43:32 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=