Program PWSCF v.5.1.1 starts on 21Jul2015 at 7:24:46 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Atomic positions and unit cell read from directory: ./SnSe.save/ file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used warning: symmetry operation # 2 not compatible with FFT grid. -1 0 0 0 -1 0 0 -1 1 warning: symmetry operation # 3 not compatible with FFT grid. -1 0 0 0 1 0 0 1 -1 warning: symmetry operation # 6 not compatible with FFT grid. 1 0 0 0 1 0 0 1 -1 warning: symmetry operation # 7 not compatible with FFT grid. 1 0 0 0 -1 0 0 -1 1 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 27 20 6 1017 672 107 Max 28 21 7 1023 697 113 Sum 1313 1005 293 48911 32855 5241 bravais-lattice index = 14 lattice parameter (alat) = 8.1239 a.u. unit-cell volume = 732.4806 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 250.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.123932 celldm(2)= 1.003257 celldm(3)= 1.451169 celldm(4)= 0.345672 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.003257 0.000000 ) a(3) = ( 0.000000 0.501628 1.361712 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.996754 -0.367185 ) b(3) = ( 0.000000 0.000000 0.734370 ) PseudoPot. # 1 for Sn read from file: /home/autes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Se read from file: /home/autes/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 atomic species valence mass pseudopotential Sn 14.00 118.71000 Sn( 1.00) Se 6.00 78.96000 Se( 1.00) 2 Sym. Ops., with inversion, found (note: 2 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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: E 1 i 2 -E -1 -i -2 Cartesian axes number of k points= 300 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033333 k( 2) = ( 0.0000000 0.0000000 0.0135994), wk = 0.0033333 k( 3) = ( 0.0000000 0.0000000 0.0271989), wk = 0.0033333 k( 4) = ( 0.0000000 0.0000000 0.0407983), wk = 0.0033333 k( 5) = ( 0.0000000 0.0000000 0.0543977), wk = 0.0033333 k( 6) = ( 0.0000000 0.0000000 0.0679972), wk = 0.0033333 k( 7) = ( 0.0000000 0.0000000 0.0815966), wk = 0.0033333 k( 8) = ( 0.0000000 0.0000000 0.0951961), wk = 0.0033333 k( 9) = ( 0.0000000 0.0000000 0.1087955), wk = 0.0033333 k( 10) = ( 0.0000000 0.0000000 0.1223949), wk = 0.0033333 k( 11) = ( 0.0000000 0.0000000 0.1359944), wk = 0.0033333 k( 12) = ( 0.0000000 0.0000000 0.1495938), wk = 0.0033333 k( 13) = ( 0.0000000 0.0000000 0.1631933), wk = 0.0033333 k( 14) = ( 0.0000000 0.0000000 0.1767927), wk = 0.0033333 k( 15) = ( 0.0000000 0.0000000 0.1903921), wk = 0.0033333 k( 16) = ( 0.0000000 0.0000000 0.2039916), wk = 0.0033333 k( 17) = ( 0.0000000 0.0000000 0.2175910), wk = 0.0033333 k( 18) = ( 0.0000000 0.0000000 0.2311904), wk = 0.0033333 k( 19) = ( 0.0000000 0.0000000 0.2447899), wk = 0.0033333 k( 20) = ( 0.0000000 0.0000000 0.2583893), wk = 0.0033333 k( 21) = ( 0.0000000 0.0000000 0.2719888), wk = 0.0033333 k( 22) = ( 0.0000000 0.0000000 0.2855882), wk = 0.0033333 k( 23) = ( 0.0000000 0.0000000 0.2991876), wk = 0.0033333 k( 24) = ( 0.0000000 0.0000000 0.3127871), wk = 0.0033333 k( 25) = ( 0.0000000 0.0000000 0.3263865), wk = 0.0033333 k( 26) = ( 0.0000000 0.0000000 0.3399860), wk = 0.0033333 k( 27) = ( 0.0000000 0.0000000 0.3535854), wk = 0.0033333 k( 28) = ( 0.0000000 0.0000000 0.3671848), wk = 0.0033333 k( 29) = ( 0.0000000 0.0000000 0.3671848), wk = 0.0033333 k( 30) = ( 0.0000000 0.0134608 0.3671848), wk = 0.0033333 k( 31) = ( 0.0000000 0.0269216 0.3671848), wk = 0.0033333 k( 32) = ( 0.0000000 0.0403824 0.3671848), wk = 0.0033333 k( 33) = ( 0.0000000 0.0538431 0.3671848), wk = 0.0033333 k( 34) = ( 0.0000000 0.0673039 0.3671848), wk = 0.0033333 k( 35) = ( 0.0000000 0.0807647 0.3671848), wk = 0.0033333 k( 36) = ( 0.0000000 0.0942255 0.3671848), wk = 0.0033333 k( 37) = ( 0.0000000 0.1076863 0.3671848), wk = 0.0033333 k( 38) = ( 0.0000000 0.1211471 0.3671848), wk = 0.0033333 k( 39) = ( 0.0000000 0.1346078 0.3671848), wk = 0.0033333 k( 40) = ( 0.0000000 0.1480686 0.3671848), wk = 0.0033333 k( 41) = ( 0.0000000 0.1615294 0.3671848), wk = 0.0033333 k( 42) = ( 0.0000000 0.1749902 0.3671848), wk = 0.0033333 k( 43) = ( 0.0000000 0.1884510 0.3671848), wk = 0.0033333 k( 44) = ( 0.0000000 0.2019118 0.3671848), wk = 0.0033333 k( 45) = ( 0.0000000 0.2153726 0.3671848), wk = 0.0033333 k( 46) = ( 0.0000000 0.2288333 0.3671848), wk = 0.0033333 k( 47) = ( 0.0000000 0.2422941 0.3671848), wk = 0.0033333 k( 48) = ( 0.0000000 0.2557549 0.3671848), wk = 0.0033333 k( 49) = ( 0.0000000 0.2692157 0.3671848), wk = 0.0033333 k( 50) = ( 0.0000000 0.2826765 0.3671848), wk = 0.0033333 k( 51) = ( 0.0000000 0.2961373 0.3671848), wk = 0.0033333 k( 52) = ( 0.0000000 0.3095981 0.3671848), wk = 0.0033333 k( 53) = ( 0.0000000 0.3230588 0.3671848), wk = 0.0033333 k( 54) = ( 0.0000000 0.3365196 0.3671848), wk = 0.0033333 k( 55) = ( 0.0000000 0.3499804 0.3671848), wk = 0.0033333 k( 56) = ( 0.0000000 0.3634412 0.3671848), wk = 0.0033333 k( 57) = ( 0.0000000 0.3769020 0.3671848), wk = 0.0033333 k( 58) = ( 0.0000000 0.3903628 0.3671848), wk = 0.0033333 k( 59) = ( 0.0000000 0.4038235 0.3671848), wk = 0.0033333 k( 60) = ( 0.0000000 0.4172843 0.3671848), wk = 0.0033333 k( 61) = ( 0.0000000 0.4307451 0.3671848), wk = 0.0033333 k( 62) = ( 0.0000000 0.4307451 0.3671848), wk = 0.0033333 k( 63) = ( 0.0000000 0.4352539 0.3549453), wk = 0.0033333 k( 64) = ( 0.0000000 0.4397627 0.3427058), wk = 0.0033333 k( 65) = ( 0.0000000 0.4442715 0.3304663), wk = 0.0033333 k( 66) = ( 0.0000000 0.4487803 0.3182269), wk = 0.0033333 k( 67) = ( 0.0000000 0.4532891 0.3059874), wk = 0.0033333 k( 68) = ( 0.0000000 0.4577979 0.2937479), wk = 0.0033333 k( 69) = ( 0.0000000 0.4623067 0.2815084), wk = 0.0033333 k( 70) = ( 0.0000000 0.4668155 0.2692689), wk = 0.0033333 k( 71) = ( 0.0000000 0.4713242 0.2570294), wk = 0.0033333 k( 72) = ( 0.0000000 0.4758330 0.2447899), wk = 0.0033333 k( 73) = ( 0.0000000 0.4803418 0.2325504), wk = 0.0033333 k( 74) = ( 0.0000000 0.4848506 0.2203109), wk = 0.0033333 k( 75) = ( 0.0000000 0.4893594 0.2080714), wk = 0.0033333 k( 76) = ( 0.0000000 0.4938682 0.1958319), wk = 0.0033333 k( 77) = ( 0.0000000 0.4983770 0.1835924), wk = 0.0033333 k( 78) = ( 0.0000000 0.4983770 0.1835924), wk = 0.0033333 k( 79) = ( 0.0135135 0.4983770 0.1835924), wk = 0.0033333 k( 80) = ( 0.0270270 0.4983770 0.1835924), wk = 0.0033333 k( 81) = ( 0.0405405 0.4983770 0.1835924), wk = 0.0033333 k( 82) = ( 0.0540540 0.4983770 0.1835924), wk = 0.0033333 k( 83) = ( 0.0675676 0.4983770 0.1835924), wk = 0.0033333 k( 84) = ( 0.0810811 0.4983770 0.1835924), wk = 0.0033333 k( 85) = ( 0.0945946 0.4983770 0.1835924), wk = 0.0033333 k( 86) = ( 0.1081081 0.4983770 0.1835924), wk = 0.0033333 k( 87) = ( 0.1216216 0.4983770 0.1835924), wk = 0.0033333 k( 88) = ( 0.1351351 0.4983770 0.1835924), wk = 0.0033333 k( 89) = ( 0.1486486 0.4983770 0.1835924), wk = 0.0033333 k( 90) = ( 0.1621622 0.4983770 0.1835924), wk = 0.0033333 k( 91) = ( 0.1756757 0.4983770 0.1835924), wk = 0.0033333 k( 92) = ( 0.1891892 0.4983770 0.1835924), wk = 0.0033333 k( 93) = ( 0.2027027 0.4983770 0.1835924), wk = 0.0033333 k( 94) = ( 0.2162162 0.4983770 0.1835924), wk = 0.0033333 k( 95) = ( 0.2297297 0.4983770 0.1835924), wk = 0.0033333 k( 96) = ( 0.2432432 0.4983770 0.1835924), wk = 0.0033333 k( 97) = ( 0.2567568 0.4983770 0.1835924), wk = 0.0033333 k( 98) = ( 0.2702703 0.4983770 0.1835924), wk = 0.0033333 k( 99) = ( 0.2837838 0.4983770 0.1835924), wk = 0.0033333 k( 100) = ( 0.2972973 0.4983770 0.1835924), wk = 0.0033333 k( 101) = ( 0.3108108 0.4983770 0.1835924), wk = 0.0033333 k( 102) = ( 0.3243243 0.4983770 0.1835924), wk = 0.0033333 k( 103) = ( 0.3378378 0.4983770 0.1835924), wk = 0.0033333 k( 104) = ( 0.3513514 0.4983770 0.1835924), wk = 0.0033333 k( 105) = ( 0.3648649 0.4983770 0.1835924), wk = 0.0033333 k( 106) = ( 0.3783784 0.4983770 0.1835924), wk = 0.0033333 k( 107) = ( 0.3918919 0.4983770 0.1835924), wk = 0.0033333 k( 108) = ( 0.4054054 0.4983770 0.1835924), wk = 0.0033333 k( 109) = ( 0.4189189 0.4983770 0.1835924), wk = 0.0033333 k( 110) = ( 0.4324324 0.4983770 0.1835924), wk = 0.0033333 k( 111) = ( 0.4459459 0.4983770 0.1835924), wk = 0.0033333 k( 112) = ( 0.4594595 0.4983770 0.1835924), wk = 0.0033333 k( 113) = ( 0.4729730 0.4983770 0.1835924), wk = 0.0033333 k( 114) = ( 0.4864865 0.4983770 0.1835924), wk = 0.0033333 k( 115) = ( 0.5000000 0.4983770 0.1835924), wk = 0.0033333 k( 116) = ( 0.5000000 0.4983770 0.1835924), wk = 0.0033333 k( 117) = ( 0.5000000 0.5028858 0.1713529), wk = 0.0033333 k( 118) = ( 0.5000000 0.5073946 0.1591134), wk = 0.0033333 k( 119) = ( 0.5000000 0.5119034 0.1468739), wk = 0.0033333 k( 120) = ( 0.5000000 0.5164122 0.1346344), wk = 0.0033333 k( 121) = ( 0.5000000 0.5209210 0.1223949), wk = 0.0033333 k( 122) = ( 0.5000000 0.5254298 0.1101555), wk = 0.0033333 k( 123) = ( 0.5000000 0.5299385 0.0979160), wk = 0.0033333 k( 124) = ( 0.5000000 0.5344473 0.0856765), wk = 0.0033333 k( 125) = ( 0.5000000 0.5389561 0.0734370), wk = 0.0033333 k( 126) = ( 0.5000000 0.5434649 0.0611975), wk = 0.0033333 k( 127) = ( 0.5000000 0.5479737 0.0489580), wk = 0.0033333 k( 128) = ( 0.5000000 0.5524825 0.0367185), wk = 0.0033333 k( 129) = ( 0.5000000 0.5569913 0.0244790), wk = 0.0033333 k( 130) = ( 0.5000000 0.5615001 0.0122395), wk = 0.0033333 k( 131) = ( 0.5000000 0.5660089 0.0000000), wk = 0.0033333 k( 132) = ( 0.5000000 0.5660089 0.0000000), wk = 0.0033333 k( 133) = ( 0.5000000 0.5615001 -0.0122395), wk = 0.0033333 k( 134) = ( 0.5000000 0.5569913 -0.0244790), wk = 0.0033333 k( 135) = ( 0.5000000 0.5524825 -0.0367185), wk = 0.0033333 k( 136) = ( 0.5000000 0.5479737 -0.0489580), wk = 0.0033333 k( 137) = ( 0.5000000 0.5434649 -0.0611975), wk = 0.0033333 k( 138) = ( 0.5000000 0.5389561 -0.0734370), wk = 0.0033333 k( 139) = ( 0.5000000 0.5344473 -0.0856765), wk = 0.0033333 k( 140) = ( 0.5000000 0.5299385 -0.0979160), wk = 0.0033333 k( 141) = ( 0.5000000 0.5254298 -0.1101554), wk = 0.0033333 k( 142) = ( 0.5000000 0.5209210 -0.1223949), wk = 0.0033333 k( 143) = ( 0.5000000 0.5164122 -0.1346344), wk = 0.0033333 k( 144) = ( 0.5000000 0.5119034 -0.1468739), wk = 0.0033333 k( 145) = ( 0.5000000 0.5073946 -0.1591134), wk = 0.0033333 k( 146) = ( 0.5000000 0.5028858 -0.1713529), wk = 0.0033333 k( 147) = ( 0.5000000 0.4983770 -0.1835924), wk = 0.0033333 k( 148) = ( 0.5000000 0.4983770 -0.1835924), wk = 0.0033333 k( 149) = ( 0.4864865 0.4983770 -0.1835924), wk = 0.0033333 k( 150) = ( 0.4729730 0.4983770 -0.1835924), wk = 0.0033333 k( 151) = ( 0.4594595 0.4983770 -0.1835924), wk = 0.0033333 k( 152) = ( 0.4459459 0.4983770 -0.1835924), wk = 0.0033333 k( 153) = ( 0.4324324 0.4983770 -0.1835924), wk = 0.0033333 k( 154) = ( 0.4189189 0.4983770 -0.1835924), wk = 0.0033333 k( 155) = ( 0.4054054 0.4983770 -0.1835924), wk = 0.0033333 k( 156) = ( 0.3918919 0.4983770 -0.1835924), wk = 0.0033333 k( 157) = ( 0.3783784 0.4983770 -0.1835924), wk = 0.0033333 k( 158) = ( 0.3648649 0.4983770 -0.1835924), wk = 0.0033333 k( 159) = ( 0.3513514 0.4983770 -0.1835924), wk = 0.0033333 k( 160) = ( 0.3378378 0.4983770 -0.1835924), wk = 0.0033333 k( 161) = ( 0.3243243 0.4983770 -0.1835924), wk = 0.0033333 k( 162) = ( 0.3108108 0.4983770 -0.1835924), wk = 0.0033333 k( 163) = ( 0.2972973 0.4983770 -0.1835924), wk = 0.0033333 k( 164) = ( 0.2837838 0.4983770 -0.1835924), wk = 0.0033333 k( 165) = ( 0.2702703 0.4983770 -0.1835924), wk = 0.0033333 k( 166) = ( 0.2567568 0.4983770 -0.1835924), wk = 0.0033333 k( 167) = ( 0.2432432 0.4983770 -0.1835924), wk = 0.0033333 k( 168) = ( 0.2297297 0.4983770 -0.1835924), wk = 0.0033333 k( 169) = ( 0.2162162 0.4983770 -0.1835924), wk = 0.0033333 k( 170) = ( 0.2027027 0.4983770 -0.1835924), wk = 0.0033333 k( 171) = ( 0.1891892 0.4983770 -0.1835924), wk = 0.0033333 k( 172) = ( 0.1756757 0.4983770 -0.1835924), wk = 0.0033333 k( 173) = ( 0.1621622 0.4983770 -0.1835924), wk = 0.0033333 k( 174) = ( 0.1486486 0.4983770 -0.1835924), wk = 0.0033333 k( 175) = ( 0.1351351 0.4983770 -0.1835924), wk = 0.0033333 k( 176) = ( 0.1216216 0.4983770 -0.1835924), wk = 0.0033333 k( 177) = ( 0.1081081 0.4983770 -0.1835924), wk = 0.0033333 k( 178) = ( 0.0945946 0.4983770 -0.1835924), wk = 0.0033333 k( 179) = ( 0.0810811 0.4983770 -0.1835924), wk = 0.0033333 k( 180) = ( 0.0675676 0.4983770 -0.1835924), wk = 0.0033333 k( 181) = ( 0.0540540 0.4983770 -0.1835924), wk = 0.0033333 k( 182) = ( 0.0405405 0.4983770 -0.1835924), wk = 0.0033333 k( 183) = ( 0.0270270 0.4983770 -0.1835924), wk = 0.0033333 k( 184) = ( 0.0135135 0.4983770 -0.1835924), wk = 0.0033333 k( 185) = ( 0.0000000 0.4983770 -0.1835924), wk = 0.0033333 k( 186) = ( 0.0000000 0.4983770 -0.1835924), wk = 0.0033333 k( 187) = ( 0.0000000 0.5028858 -0.1713529), wk = 0.0033333 k( 188) = ( 0.0000000 0.5073946 -0.1591134), wk = 0.0033333 k( 189) = ( 0.0000000 0.5119034 -0.1468739), wk = 0.0033333 k( 190) = ( 0.0000000 0.5164122 -0.1346344), wk = 0.0033333 k( 191) = ( 0.0000000 0.5209210 -0.1223949), wk = 0.0033333 k( 192) = ( 0.0000000 0.5254298 -0.1101554), wk = 0.0033333 k( 193) = ( 0.0000000 0.5299385 -0.0979160), wk = 0.0033333 k( 194) = ( 0.0000000 0.5344473 -0.0856765), wk = 0.0033333 k( 195) = ( 0.0000000 0.5389561 -0.0734370), wk = 0.0033333 k( 196) = ( 0.0000000 0.5434649 -0.0611975), wk = 0.0033333 k( 197) = ( 0.0000000 0.5479737 -0.0489580), wk = 0.0033333 k( 198) = ( 0.0000000 0.5524825 -0.0367185), wk = 0.0033333 k( 199) = ( 0.0000000 0.5569913 -0.0244790), wk = 0.0033333 k( 200) = ( 0.0000000 0.5615001 -0.0122395), wk = 0.0033333 k( 201) = ( 0.0000000 0.5660089 0.0000000), wk = 0.0033333 k( 202) = ( 0.5000000 0.4307451 0.3671848), wk = 0.0033333 k( 203) = ( 0.5000000 0.4172843 0.3671848), wk = 0.0033333 k( 204) = ( 0.5000000 0.4038235 0.3671848), wk = 0.0033333 k( 205) = ( 0.5000000 0.3903628 0.3671848), wk = 0.0033333 k( 206) = ( 0.5000000 0.3769020 0.3671848), wk = 0.0033333 k( 207) = ( 0.5000000 0.3634412 0.3671848), wk = 0.0033333 k( 208) = ( 0.5000000 0.3499804 0.3671848), wk = 0.0033333 k( 209) = ( 0.5000000 0.3365196 0.3671848), wk = 0.0033333 k( 210) = ( 0.5000000 0.3230588 0.3671848), wk = 0.0033333 k( 211) = ( 0.5000000 0.3095981 0.3671848), wk = 0.0033333 k( 212) = ( 0.5000000 0.2961373 0.3671848), wk = 0.0033333 k( 213) = ( 0.5000000 0.2826765 0.3671848), wk = 0.0033333 k( 214) = ( 0.5000000 0.2692157 0.3671848), wk = 0.0033333 k( 215) = ( 0.5000000 0.2557549 0.3671848), wk = 0.0033333 k( 216) = ( 0.5000000 0.2422941 0.3671848), wk = 0.0033333 k( 217) = ( 0.5000000 0.2288333 0.3671848), wk = 0.0033333 k( 218) = ( 0.5000000 0.2153726 0.3671848), wk = 0.0033333 k( 219) = ( 0.5000000 0.2019118 0.3671848), wk = 0.0033333 k( 220) = ( 0.5000000 0.1884510 0.3671848), wk = 0.0033333 k( 221) = ( 0.5000000 0.1749902 0.3671848), wk = 0.0033333 k( 222) = ( 0.5000000 0.1615294 0.3671848), wk = 0.0033333 k( 223) = ( 0.5000000 0.1480686 0.3671848), wk = 0.0033333 k( 224) = ( 0.5000000 0.1346078 0.3671848), wk = 0.0033333 k( 225) = ( 0.5000000 0.1211471 0.3671848), wk = 0.0033333 k( 226) = ( 0.5000000 0.1076863 0.3671848), wk = 0.0033333 k( 227) = ( 0.5000000 0.0942255 0.3671848), wk = 0.0033333 k( 228) = ( 0.5000000 0.0807647 0.3671848), wk = 0.0033333 k( 229) = ( 0.5000000 0.0673039 0.3671848), wk = 0.0033333 k( 230) = ( 0.5000000 0.0538431 0.3671848), wk = 0.0033333 k( 231) = ( 0.5000000 0.0403824 0.3671848), wk = 0.0033333 k( 232) = ( 0.5000000 0.0269216 0.3671848), wk = 0.0033333 k( 233) = ( 0.5000000 0.0134608 0.3671848), wk = 0.0033333 k( 234) = ( 0.5000000 -0.0000000 0.3671848), wk = 0.0033333 k( 235) = ( 0.5000000 -0.0000000 0.3671848), wk = 0.0033333 k( 236) = ( 0.5000000 -0.0000000 0.3535854), wk = 0.0033333 k( 237) = ( 0.5000000 -0.0000000 0.3399860), wk = 0.0033333 k( 238) = ( 0.5000000 -0.0000000 0.3263865), wk = 0.0033333 k( 239) = ( 0.5000000 -0.0000000 0.3127871), wk = 0.0033333 k( 240) = ( 0.5000000 -0.0000000 0.2991876), wk = 0.0033333 k( 241) = ( 0.5000000 -0.0000000 0.2855882), wk = 0.0033333 k( 242) = ( 0.5000000 -0.0000000 0.2719888), wk = 0.0033333 k( 243) = ( 0.5000000 -0.0000000 0.2583893), wk = 0.0033333 k( 244) = ( 0.5000000 -0.0000000 0.2447899), wk = 0.0033333 k( 245) = ( 0.5000000 -0.0000000 0.2311904), wk = 0.0033333 k( 246) = ( 0.5000000 -0.0000000 0.2175910), wk = 0.0033333 k( 247) = ( 0.5000000 -0.0000000 0.2039916), wk = 0.0033333 k( 248) = ( 0.5000000 -0.0000000 0.1903921), wk = 0.0033333 k( 249) = ( 0.5000000 -0.0000000 0.1767927), wk = 0.0033333 k( 250) = ( 0.5000000 -0.0000000 0.1631933), wk = 0.0033333 k( 251) = ( 0.5000000 -0.0000000 0.1495938), wk = 0.0033333 k( 252) = ( 0.5000000 -0.0000000 0.1359944), wk = 0.0033333 k( 253) = ( 0.5000000 -0.0000000 0.1223949), wk = 0.0033333 k( 254) = ( 0.5000000 -0.0000000 0.1087955), wk = 0.0033333 k( 255) = ( 0.5000000 -0.0000000 0.0951961), wk = 0.0033333 k( 256) = ( 0.5000000 -0.0000000 0.0815966), wk = 0.0033333 k( 257) = ( 0.5000000 -0.0000000 0.0679972), wk = 0.0033333 k( 258) = ( 0.5000000 -0.0000000 0.0543977), wk = 0.0033333 k( 259) = ( 0.5000000 -0.0000000 0.0407983), wk = 0.0033333 k( 260) = ( 0.5000000 -0.0000000 0.0271989), wk = 0.0033333 k( 261) = ( 0.5000000 -0.0000000 0.0135994), wk = 0.0033333 k( 262) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0033333 k( 263) = ( 0.0000000 0.0000000 0.3671848), wk = 0.0033333 k( 264) = ( 0.0135135 -0.0000000 0.3671848), wk = 0.0033333 k( 265) = ( 0.0270270 -0.0000000 0.3671848), wk = 0.0033333 k( 266) = ( 0.0405405 -0.0000000 0.3671848), wk = 0.0033333 k( 267) = ( 0.0540540 -0.0000000 0.3671848), wk = 0.0033333 k( 268) = ( 0.0675676 -0.0000000 0.3671848), wk = 0.0033333 k( 269) = ( 0.0810811 -0.0000000 0.3671848), wk = 0.0033333 k( 270) = ( 0.0945946 -0.0000000 0.3671848), wk = 0.0033333 k( 271) = ( 0.1081081 -0.0000000 0.3671848), wk = 0.0033333 k( 272) = ( 0.1216216 -0.0000000 0.3671848), wk = 0.0033333 k( 273) = ( 0.1351351 -0.0000000 0.3671848), wk = 0.0033333 k( 274) = ( 0.1486486 -0.0000000 0.3671848), wk = 0.0033333 k( 275) = ( 0.1621622 -0.0000000 0.3671848), wk = 0.0033333 k( 276) = ( 0.1756757 -0.0000000 0.3671848), wk = 0.0033333 k( 277) = ( 0.1891892 -0.0000000 0.3671848), wk = 0.0033333 k( 278) = ( 0.2027027 -0.0000000 0.3671848), wk = 0.0033333 k( 279) = ( 0.2162162 -0.0000000 0.3671848), wk = 0.0033333 k( 280) = ( 0.2297297 -0.0000000 0.3671848), wk = 0.0033333 k( 281) = ( 0.2432432 -0.0000000 0.3671848), wk = 0.0033333 k( 282) = ( 0.2567568 -0.0000000 0.3671848), wk = 0.0033333 k( 283) = ( 0.2702703 -0.0000000 0.3671848), wk = 0.0033333 k( 284) = ( 0.2837838 -0.0000000 0.3671848), wk = 0.0033333 k( 285) = ( 0.2972973 -0.0000000 0.3671848), wk = 0.0033333 k( 286) = ( 0.3108108 -0.0000000 0.3671848), wk = 0.0033333 k( 287) = ( 0.3243243 -0.0000000 0.3671848), wk = 0.0033333 k( 288) = ( 0.3378378 -0.0000000 0.3671848), wk = 0.0033333 k( 289) = ( 0.3513514 -0.0000000 0.3671848), wk = 0.0033333 k( 290) = ( 0.3648649 -0.0000000 0.3671848), wk = 0.0033333 k( 291) = ( 0.3783784 -0.0000000 0.3671848), wk = 0.0033333 k( 292) = ( 0.3918919 -0.0000000 0.3671848), wk = 0.0033333 k( 293) = ( 0.4054054 -0.0000000 0.3671848), wk = 0.0033333 k( 294) = ( 0.4189189 -0.0000000 0.3671848), wk = 0.0033333 k( 295) = ( 0.4324324 -0.0000000 0.3671848), wk = 0.0033333 k( 296) = ( 0.4459459 -0.0000000 0.3671848), wk = 0.0033333 k( 297) = ( 0.4594595 -0.0000000 0.3671848), wk = 0.0033333 k( 298) = ( 0.4729730 -0.0000000 0.3671848), wk = 0.0033333 k( 299) = ( 0.4864865 -0.0000000 0.3671848), wk = 0.0033333 k( 300) = ( 0.5000000 -0.0000000 0.3671848), wk = 0.0033333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033333 k( 2) = ( 0.0000000 0.0000000 0.0185185), wk = 0.0033333 k( 3) = ( 0.0000000 0.0000000 0.0370370), wk = 0.0033333 k( 4) = ( 0.0000000 0.0000000 0.0555556), wk = 0.0033333 k( 5) = ( 0.0000000 0.0000000 0.0740741), wk = 0.0033333 k( 6) = ( 0.0000000 0.0000000 0.0925926), wk = 0.0033333 k( 7) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0033333 k( 8) = ( 0.0000000 0.0000000 0.1296296), wk = 0.0033333 k( 9) = ( 0.0000000 0.0000000 0.1481482), wk = 0.0033333 k( 10) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0033333 k( 11) = ( 0.0000000 0.0000000 0.1851852), wk = 0.0033333 k( 12) = ( 0.0000000 0.0000000 0.2037037), wk = 0.0033333 k( 13) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0033333 k( 14) = ( 0.0000000 0.0000000 0.2407407), wk = 0.0033333 k( 15) = ( 0.0000000 0.0000000 0.2592593), wk = 0.0033333 k( 16) = ( 0.0000000 0.0000000 0.2777778), wk = 0.0033333 k( 17) = ( 0.0000000 0.0000000 0.2962963), wk = 0.0033333 k( 18) = ( 0.0000000 0.0000000 0.3148148), wk = 0.0033333 k( 19) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0033333 k( 20) = ( 0.0000000 0.0000000 0.3518518), wk = 0.0033333 k( 21) = ( 0.0000000 0.0000000 0.3703704), wk = 0.0033333 k( 22) = ( 0.0000000 0.0000000 0.3888889), wk = 0.0033333 k( 23) = ( 0.0000000 0.0000000 0.4074074), wk = 0.0033333 k( 24) = ( 0.0000000 0.0000000 0.4259259), wk = 0.0033333 k( 25) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0033333 k( 26) = ( 0.0000000 0.0000000 0.4629630), wk = 0.0033333 k( 27) = ( 0.0000000 0.0000000 0.4814815), wk = 0.0033333 k( 28) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0033333 k( 29) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0033333 k( 30) = ( 0.0000000 0.0135046 0.5067523), wk = 0.0033333 k( 31) = ( 0.0000000 0.0270092 0.5135046), wk = 0.0033333 k( 32) = ( 0.0000000 0.0405139 0.5202569), wk = 0.0033333 k( 33) = ( 0.0000000 0.0540185 0.5270092), wk = 0.0033333 k( 34) = ( 0.0000000 0.0675231 0.5337616), wk = 0.0033333 k( 35) = ( 0.0000000 0.0810277 0.5405139), wk = 0.0033333 k( 36) = ( 0.0000000 0.0945324 0.5472662), wk = 0.0033333 k( 37) = ( 0.0000000 0.1080370 0.5540185), wk = 0.0033333 k( 38) = ( 0.0000000 0.1215416 0.5607708), wk = 0.0033333 k( 39) = ( 0.0000000 0.1350462 0.5675231), wk = 0.0033333 k( 40) = ( 0.0000000 0.1485508 0.5742754), wk = 0.0033333 k( 41) = ( 0.0000000 0.1620554 0.5810277), wk = 0.0033333 k( 42) = ( 0.0000000 0.1755601 0.5877800), wk = 0.0033333 k( 43) = ( 0.0000000 0.1890647 0.5945324), wk = 0.0033333 k( 44) = ( 0.0000000 0.2025693 0.6012847), wk = 0.0033333 k( 45) = ( 0.0000000 0.2160739 0.6080370), wk = 0.0033333 k( 46) = ( 0.0000000 0.2295786 0.6147893), wk = 0.0033333 k( 47) = ( 0.0000000 0.2430832 0.6215416), wk = 0.0033333 k( 48) = ( 0.0000000 0.2565878 0.6282939), wk = 0.0033333 k( 49) = ( 0.0000000 0.2700924 0.6350462), wk = 0.0033333 k( 50) = ( 0.0000000 0.2835970 0.6417985), wk = 0.0033333 k( 51) = ( 0.0000000 0.2971017 0.6485508), wk = 0.0033333 k( 52) = ( 0.0000000 0.3106063 0.6553031), wk = 0.0033333 k( 53) = ( 0.0000000 0.3241109 0.6620554), wk = 0.0033333 k( 54) = ( 0.0000000 0.3376155 0.6688078), wk = 0.0033333 k( 55) = ( 0.0000000 0.3511201 0.6755601), wk = 0.0033333 k( 56) = ( 0.0000000 0.3646248 0.6823124), wk = 0.0033333 k( 57) = ( 0.0000000 0.3781294 0.6890647), wk = 0.0033333 k( 58) = ( 0.0000000 0.3916340 0.6958170), wk = 0.0033333 k( 59) = ( 0.0000000 0.4051386 0.7025693), wk = 0.0033333 k( 60) = ( 0.0000000 0.4186433 0.7093216), wk = 0.0033333 k( 61) = ( 0.0000000 0.4321479 0.7160739), wk = 0.0033333 k( 62) = ( 0.0000000 0.4321479 0.7160739), wk = 0.0033333 k( 63) = ( 0.0000000 0.4366713 0.7016690), wk = 0.0033333 k( 64) = ( 0.0000000 0.4411948 0.6872641), wk = 0.0033333 k( 65) = ( 0.0000000 0.4457183 0.6728591), wk = 0.0033333 k( 66) = ( 0.0000000 0.4502418 0.6584542), wk = 0.0033333 k( 67) = ( 0.0000000 0.4547652 0.6440493), wk = 0.0033333 k( 68) = ( 0.0000000 0.4592887 0.6296444), wk = 0.0033333 k( 69) = ( 0.0000000 0.4638122 0.6152394), wk = 0.0033333 k( 70) = ( 0.0000000 0.4683357 0.6008345), wk = 0.0033333 k( 71) = ( 0.0000000 0.4728591 0.5864296), wk = 0.0033333 k( 72) = ( 0.0000000 0.4773826 0.5720246), wk = 0.0033333 k( 73) = ( 0.0000000 0.4819061 0.5576197), wk = 0.0033333 k( 74) = ( 0.0000000 0.4864296 0.5432148), wk = 0.0033333 k( 75) = ( 0.0000000 0.4909530 0.5288099), wk = 0.0033333 k( 76) = ( 0.0000000 0.4954765 0.5144049), wk = 0.0033333 k( 77) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0033333 k( 78) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0033333 k( 79) = ( 0.0135135 0.5000000 0.5000000), wk = 0.0033333 k( 80) = ( 0.0270270 0.5000000 0.5000000), wk = 0.0033333 k( 81) = ( 0.0405405 0.5000000 0.5000000), wk = 0.0033333 k( 82) = ( 0.0540540 0.5000000 0.5000000), wk = 0.0033333 k( 83) = ( 0.0675676 0.5000000 0.5000000), wk = 0.0033333 k( 84) = ( 0.0810811 0.5000000 0.5000000), wk = 0.0033333 k( 85) = ( 0.0945946 0.5000000 0.5000000), wk = 0.0033333 k( 86) = ( 0.1081081 0.5000000 0.5000000), wk = 0.0033333 k( 87) = ( 0.1216216 0.5000000 0.5000000), wk = 0.0033333 k( 88) = ( 0.1351351 0.5000000 0.5000000), wk = 0.0033333 k( 89) = ( 0.1486486 0.5000000 0.5000000), wk = 0.0033333 k( 90) = ( 0.1621622 0.5000000 0.5000000), wk = 0.0033333 k( 91) = ( 0.1756757 0.5000000 0.5000000), wk = 0.0033333 k( 92) = ( 0.1891892 0.5000000 0.5000000), wk = 0.0033333 k( 93) = ( 0.2027027 0.5000000 0.5000000), wk = 0.0033333 k( 94) = ( 0.2162162 0.5000000 0.5000000), wk = 0.0033333 k( 95) = ( 0.2297297 0.5000000 0.5000000), wk = 0.0033333 k( 96) = ( 0.2432432 0.5000000 0.5000000), wk = 0.0033333 k( 97) = ( 0.2567568 0.5000000 0.5000000), wk = 0.0033333 k( 98) = ( 0.2702703 0.5000000 0.5000000), wk = 0.0033333 k( 99) = ( 0.2837838 0.5000000 0.5000000), wk = 0.0033333 k( 100) = ( 0.2972973 0.5000000 0.5000000), wk = 0.0033333 k( 101) = ( 0.3108108 0.5000000 0.5000000), wk = 0.0033333 k( 102) = ( 0.3243243 0.5000000 0.5000000), wk = 0.0033333 k( 103) = ( 0.3378378 0.5000000 0.5000000), wk = 0.0033333 k( 104) = ( 0.3513514 0.5000000 0.5000000), wk = 0.0033333 k( 105) = ( 0.3648649 0.5000000 0.5000000), wk = 0.0033333 k( 106) = ( 0.3783784 0.5000000 0.5000000), wk = 0.0033333 k( 107) = ( 0.3918919 0.5000000 0.5000000), wk = 0.0033333 k( 108) = ( 0.4054054 0.5000000 0.5000000), wk = 0.0033333 k( 109) = ( 0.4189189 0.5000000 0.5000000), wk = 0.0033333 k( 110) = ( 0.4324324 0.5000000 0.5000000), wk = 0.0033333 k( 111) = ( 0.4459459 0.5000000 0.5000000), wk = 0.0033333 k( 112) = ( 0.4594595 0.5000000 0.5000000), wk = 0.0033333 k( 113) = ( 0.4729730 0.5000000 0.5000000), wk = 0.0033333 k( 114) = ( 0.4864865 0.5000000 0.5000000), wk = 0.0033333 k( 115) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033333 k( 116) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033333 k( 117) = ( 0.5000000 0.5045235 0.4855951), wk = 0.0033333 k( 118) = ( 0.5000000 0.5090469 0.4711901), wk = 0.0033333 k( 119) = ( 0.5000000 0.5135704 0.4567852), wk = 0.0033333 k( 120) = ( 0.5000000 0.5180939 0.4423803), wk = 0.0033333 k( 121) = ( 0.5000000 0.5226174 0.4279754), wk = 0.0033333 k( 122) = ( 0.5000000 0.5271408 0.4135704), wk = 0.0033333 k( 123) = ( 0.5000000 0.5316643 0.3991655), wk = 0.0033333 k( 124) = ( 0.5000000 0.5361878 0.3847606), wk = 0.0033333 k( 125) = ( 0.5000000 0.5407113 0.3703556), wk = 0.0033333 k( 126) = ( 0.5000000 0.5452347 0.3559507), wk = 0.0033333 k( 127) = ( 0.5000000 0.5497582 0.3415458), wk = 0.0033333 k( 128) = ( 0.5000000 0.5542817 0.3271408), wk = 0.0033333 k( 129) = ( 0.5000000 0.5588052 0.3127359), wk = 0.0033333 k( 130) = ( 0.5000000 0.5633287 0.2983310), wk = 0.0033333 k( 131) = ( 0.5000000 0.5678521 0.2839261), wk = 0.0033333 k( 132) = ( 0.5000000 0.5678521 0.2839261), wk = 0.0033333 k( 133) = ( 0.5000000 0.5633287 0.2649977), wk = 0.0033333 k( 134) = ( 0.5000000 0.5588052 0.2460693), wk = 0.0033333 k( 135) = ( 0.5000000 0.5542817 0.2271409), wk = 0.0033333 k( 136) = ( 0.5000000 0.5497582 0.2082124), wk = 0.0033333 k( 137) = ( 0.5000000 0.5452347 0.1892840), wk = 0.0033333 k( 138) = ( 0.5000000 0.5407113 0.1703556), wk = 0.0033333 k( 139) = ( 0.5000000 0.5361878 0.1514272), wk = 0.0033333 k( 140) = ( 0.5000000 0.5316643 0.1324988), wk = 0.0033333 k( 141) = ( 0.5000000 0.5271408 0.1135704), wk = 0.0033333 k( 142) = ( 0.5000000 0.5226174 0.0946420), wk = 0.0033333 k( 143) = ( 0.5000000 0.5180939 0.0757136), wk = 0.0033333 k( 144) = ( 0.5000000 0.5135704 0.0567852), wk = 0.0033333 k( 145) = ( 0.5000000 0.5090469 0.0378568), wk = 0.0033333 k( 146) = ( 0.5000000 0.5045235 0.0189284), wk = 0.0033333 k( 147) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0033333 k( 148) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0033333 k( 149) = ( 0.4864865 0.5000000 0.0000000), wk = 0.0033333 k( 150) = ( 0.4729730 0.5000000 0.0000000), wk = 0.0033333 k( 151) = ( 0.4594595 0.5000000 0.0000000), wk = 0.0033333 k( 152) = ( 0.4459459 0.5000000 0.0000000), wk = 0.0033333 k( 153) = ( 0.4324324 0.5000000 0.0000000), wk = 0.0033333 k( 154) = ( 0.4189189 0.5000000 0.0000000), wk = 0.0033333 k( 155) = ( 0.4054054 0.5000000 0.0000000), wk = 0.0033333 k( 156) = ( 0.3918919 0.5000000 0.0000000), wk = 0.0033333 k( 157) = ( 0.3783784 0.5000000 0.0000000), wk = 0.0033333 k( 158) = ( 0.3648649 0.5000000 0.0000000), wk = 0.0033333 k( 159) = ( 0.3513514 0.5000000 0.0000000), wk = 0.0033333 k( 160) = ( 0.3378378 0.5000000 0.0000000), wk = 0.0033333 k( 161) = ( 0.3243243 0.5000000 0.0000000), wk = 0.0033333 k( 162) = ( 0.3108108 0.5000000 0.0000000), wk = 0.0033333 k( 163) = ( 0.2972973 0.5000000 0.0000000), wk = 0.0033333 k( 164) = ( 0.2837838 0.5000000 -0.0000000), wk = 0.0033333 k( 165) = ( 0.2702703 0.5000000 0.0000000), wk = 0.0033333 k( 166) = ( 0.2567568 0.5000000 0.0000000), wk = 0.0033333 k( 167) = ( 0.2432432 0.5000000 0.0000000), wk = 0.0033333 k( 168) = ( 0.2297297 0.5000000 0.0000000), wk = 0.0033333 k( 169) = ( 0.2162162 0.5000000 0.0000000), wk = 0.0033333 k( 170) = ( 0.2027027 0.5000000 0.0000000), wk = 0.0033333 k( 171) = ( 0.1891892 0.5000000 0.0000000), wk = 0.0033333 k( 172) = ( 0.1756757 0.5000000 0.0000000), wk = 0.0033333 k( 173) = ( 0.1621622 0.5000000 0.0000000), wk = 0.0033333 k( 174) = ( 0.1486486 0.5000000 0.0000000), wk = 0.0033333 k( 175) = ( 0.1351351 0.5000000 0.0000000), wk = 0.0033333 k( 176) = ( 0.1216216 0.5000000 0.0000000), wk = 0.0033333 k( 177) = ( 0.1081081 0.5000000 0.0000000), wk = 0.0033333 k( 178) = ( 0.0945946 0.5000000 0.0000000), wk = 0.0033333 k( 179) = ( 0.0810811 0.5000000 0.0000000), wk = 0.0033333 k( 180) = ( 0.0675676 0.5000000 0.0000000), wk = 0.0033333 k( 181) = ( 0.0540540 0.5000000 0.0000000), wk = 0.0033333 k( 182) = ( 0.0405405 0.5000000 0.0000000), wk = 0.0033333 k( 183) = ( 0.0270270 0.5000000 0.0000000), wk = 0.0033333 k( 184) = ( 0.0135135 0.5000000 0.0000000), wk = 0.0033333 k( 185) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0033333 k( 186) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0033333 k( 187) = ( 0.0000000 0.5045235 0.0189284), wk = 0.0033333 k( 188) = ( 0.0000000 0.5090469 0.0378568), wk = 0.0033333 k( 189) = ( 0.0000000 0.5135704 0.0567852), wk = 0.0033333 k( 190) = ( 0.0000000 0.5180939 0.0757136), wk = 0.0033333 k( 191) = ( 0.0000000 0.5226174 0.0946420), wk = 0.0033333 k( 192) = ( 0.0000000 0.5271408 0.1135704), wk = 0.0033333 k( 193) = ( 0.0000000 0.5316643 0.1324988), wk = 0.0033333 k( 194) = ( 0.0000000 0.5361878 0.1514272), wk = 0.0033333 k( 195) = ( 0.0000000 0.5407113 0.1703556), wk = 0.0033333 k( 196) = ( 0.0000000 0.5452347 0.1892840), wk = 0.0033333 k( 197) = ( 0.0000000 0.5497582 0.2082124), wk = 0.0033333 k( 198) = ( 0.0000000 0.5542817 0.2271409), wk = 0.0033333 k( 199) = ( 0.0000000 0.5588052 0.2460693), wk = 0.0033333 k( 200) = ( 0.0000000 0.5633287 0.2649977), wk = 0.0033333 k( 201) = ( 0.0000000 0.5678521 0.2839261), wk = 0.0033333 k( 202) = ( 0.5000000 0.4321479 0.7160739), wk = 0.0033333 k( 203) = ( 0.5000000 0.4186433 0.7093216), wk = 0.0033333 k( 204) = ( 0.5000000 0.4051386 0.7025693), wk = 0.0033333 k( 205) = ( 0.5000000 0.3916340 0.6958170), wk = 0.0033333 k( 206) = ( 0.5000000 0.3781294 0.6890647), wk = 0.0033333 k( 207) = ( 0.5000000 0.3646248 0.6823124), wk = 0.0033333 k( 208) = ( 0.5000000 0.3511201 0.6755601), wk = 0.0033333 k( 209) = ( 0.5000000 0.3376155 0.6688078), wk = 0.0033333 k( 210) = ( 0.5000000 0.3241109 0.6620554), wk = 0.0033333 k( 211) = ( 0.5000000 0.3106063 0.6553031), wk = 0.0033333 k( 212) = ( 0.5000000 0.2971017 0.6485508), wk = 0.0033333 k( 213) = ( 0.5000000 0.2835970 0.6417985), wk = 0.0033333 k( 214) = ( 0.5000000 0.2700924 0.6350462), wk = 0.0033333 k( 215) = ( 0.5000000 0.2565878 0.6282939), wk = 0.0033333 k( 216) = ( 0.5000000 0.2430832 0.6215416), wk = 0.0033333 k( 217) = ( 0.5000000 0.2295786 0.6147893), wk = 0.0033333 k( 218) = ( 0.5000000 0.2160739 0.6080370), wk = 0.0033333 k( 219) = ( 0.5000000 0.2025693 0.6012847), wk = 0.0033333 k( 220) = ( 0.5000000 0.1890647 0.5945323), wk = 0.0033333 k( 221) = ( 0.5000000 0.1755601 0.5877800), wk = 0.0033333 k( 222) = ( 0.5000000 0.1620554 0.5810277), wk = 0.0033333 k( 223) = ( 0.5000000 0.1485508 0.5742754), wk = 0.0033333 k( 224) = ( 0.5000000 0.1350462 0.5675231), wk = 0.0033333 k( 225) = ( 0.5000000 0.1215416 0.5607708), wk = 0.0033333 k( 226) = ( 0.5000000 0.1080370 0.5540185), wk = 0.0033333 k( 227) = ( 0.5000000 0.0945324 0.5472662), wk = 0.0033333 k( 228) = ( 0.5000000 0.0810277 0.5405139), wk = 0.0033333 k( 229) = ( 0.5000000 0.0675231 0.5337615), wk = 0.0033333 k( 230) = ( 0.5000000 0.0540185 0.5270092), wk = 0.0033333 k( 231) = ( 0.5000000 0.0405139 0.5202569), wk = 0.0033333 k( 232) = ( 0.5000000 0.0270092 0.5135046), wk = 0.0033333 k( 233) = ( 0.5000000 0.0135046 0.5067523), wk = 0.0033333 k( 234) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0033333 k( 235) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0033333 k( 236) = ( 0.5000000 0.0000000 0.4814815), wk = 0.0033333 k( 237) = ( 0.5000000 0.0000000 0.4629630), wk = 0.0033333 k( 238) = ( 0.5000000 0.0000000 0.4444444), wk = 0.0033333 k( 239) = ( 0.5000000 0.0000000 0.4259259), wk = 0.0033333 k( 240) = ( 0.5000000 0.0000000 0.4074074), wk = 0.0033333 k( 241) = ( 0.5000000 0.0000000 0.3888889), wk = 0.0033333 k( 242) = ( 0.5000000 0.0000000 0.3703704), wk = 0.0033333 k( 243) = ( 0.5000000 0.0000000 0.3518518), wk = 0.0033333 k( 244) = ( 0.5000000 0.0000000 0.3333333), wk = 0.0033333 k( 245) = ( 0.5000000 0.0000000 0.3148148), wk = 0.0033333 k( 246) = ( 0.5000000 0.0000000 0.2962963), wk = 0.0033333 k( 247) = ( 0.5000000 0.0000000 0.2777778), wk = 0.0033333 k( 248) = ( 0.5000000 0.0000000 0.2592593), wk = 0.0033333 k( 249) = ( 0.5000000 0.0000000 0.2407407), wk = 0.0033333 k( 250) = ( 0.5000000 0.0000000 0.2222222), wk = 0.0033333 k( 251) = ( 0.5000000 0.0000000 0.2037037), wk = 0.0033333 k( 252) = ( 0.5000000 0.0000000 0.1851852), wk = 0.0033333 k( 253) = ( 0.5000000 0.0000000 0.1666667), wk = 0.0033333 k( 254) = ( 0.5000000 0.0000000 0.1481482), wk = 0.0033333 k( 255) = ( 0.5000000 0.0000000 0.1296296), wk = 0.0033333 k( 256) = ( 0.5000000 0.0000000 0.1111111), wk = 0.0033333 k( 257) = ( 0.5000000 0.0000000 0.0925926), wk = 0.0033333 k( 258) = ( 0.5000000 0.0000000 0.0740741), wk = 0.0033333 k( 259) = ( 0.5000000 0.0000000 0.0555556), wk = 0.0033333 k( 260) = ( 0.5000000 0.0000000 0.0370370), wk = 0.0033333 k( 261) = ( 0.5000000 0.0000000 0.0185185), wk = 0.0033333 k( 262) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0033333 k( 263) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0033333 k( 264) = ( 0.0135135 0.0000000 0.5000000), wk = 0.0033333 k( 265) = ( 0.0270270 0.0000000 0.5000000), wk = 0.0033333 k( 266) = ( 0.0405405 0.0000000 0.5000000), wk = 0.0033333 k( 267) = ( 0.0540540 0.0000000 0.5000000), wk = 0.0033333 k( 268) = ( 0.0675676 0.0000000 0.5000000), wk = 0.0033333 k( 269) = ( 0.0810811 0.0000000 0.5000000), wk = 0.0033333 k( 270) = ( 0.0945946 0.0000000 0.5000000), wk = 0.0033333 k( 271) = ( 0.1081081 0.0000000 0.5000000), wk = 0.0033333 k( 272) = ( 0.1216216 0.0000000 0.5000000), wk = 0.0033333 k( 273) = ( 0.1351351 0.0000000 0.5000000), wk = 0.0033333 k( 274) = ( 0.1486486 0.0000000 0.5000000), wk = 0.0033333 k( 275) = ( 0.1621622 0.0000000 0.5000000), wk = 0.0033333 k( 276) = ( 0.1756757 0.0000000 0.5000000), wk = 0.0033333 k( 277) = ( 0.1891892 0.0000000 0.5000000), wk = 0.0033333 k( 278) = ( 0.2027027 0.0000000 0.5000000), wk = 0.0033333 k( 279) = ( 0.2162162 0.0000000 0.5000000), wk = 0.0033333 k( 280) = ( 0.2297297 0.0000000 0.5000000), wk = 0.0033333 k( 281) = ( 0.2432432 0.0000000 0.5000000), wk = 0.0033333 k( 282) = ( 0.2567568 0.0000000 0.5000000), wk = 0.0033333 k( 283) = ( 0.2702703 0.0000000 0.5000000), wk = 0.0033333 k( 284) = ( 0.2837838 0.0000000 0.5000000), wk = 0.0033333 k( 285) = ( 0.2972973 0.0000000 0.5000000), wk = 0.0033333 k( 286) = ( 0.3108108 0.0000000 0.5000000), wk = 0.0033333 k( 287) = ( 0.3243243 0.0000000 0.5000000), wk = 0.0033333 k( 288) = ( 0.3378378 0.0000000 0.5000000), wk = 0.0033333 k( 289) = ( 0.3513514 0.0000000 0.5000000), wk = 0.0033333 k( 290) = ( 0.3648649 0.0000000 0.5000000), wk = 0.0033333 k( 291) = ( 0.3783784 0.0000000 0.5000000), wk = 0.0033333 k( 292) = ( 0.3918919 0.0000000 0.5000000), wk = 0.0033333 k( 293) = ( 0.4054054 0.0000000 0.5000000), wk = 0.0033333 k( 294) = ( 0.4189189 0.0000000 0.5000000), wk = 0.0033333 k( 295) = ( 0.4324324 0.0000000 0.5000000), wk = 0.0033333 k( 296) = ( 0.4459459 0.0000000 0.5000000), wk = 0.0033333 k( 297) = ( 0.4594595 0.0000000 0.5000000), wk = 0.0033333 k( 298) = ( 0.4729730 0.0000000 0.5000000), wk = 0.0033333 k( 299) = ( 0.4864865 0.0000000 0.5000000), wk = 0.0033333 k( 300) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0033333 Dense grid: 48911 G-vectors FFT dimensions: ( 45, 45, 60) Smooth grid: 32855 G-vectors FFT dimensions: ( 36, 36, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 174, 48) NL pseudopotentials 0.13 Mb ( 87, 96) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1021) G-vector shells 0.00 Mb ( 511) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.51 Mb ( 174, 192) Each subspace H/S matrix 0.56 Mb ( 192, 192) Each matrix 0.14 Mb ( 96, 2, 48) Check: negative/imaginary core charge= -0.000001 0.000000 The potential is recalculated from file : ./SnSe.save/charge-density.dat Starting wfc are 52 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 42.1 secs Computing kpt #: 2 total cpu time spent up to now is 43.9 secs Computing kpt #: 3 total cpu time spent up to now is 45.6 secs Computing kpt #: 4 total cpu time spent up to now is 47.3 secs Computing kpt #: 5 total cpu time spent up to now is 48.8 secs Computing kpt #: 6 total cpu time spent up to now is 50.3 secs Computing kpt #: 7 total cpu time spent up to now is 51.8 secs Computing kpt #: 8 total cpu time spent up to now is 53.2 secs Computing kpt #: 9 total cpu time spent up to now is 54.6 secs Computing kpt #: 10 total cpu time spent up to now is 56.0 secs Computing kpt #: 11 total cpu time spent up to now is 57.7 secs Computing kpt #: 12 total cpu time spent up to now is 59.3 secs Computing kpt #: 13 total cpu time spent up to now is 60.6 secs Computing kpt #: 14 total cpu time spent up to now is 61.9 secs Computing kpt #: 15 total cpu time spent up to now is 63.2 secs Computing kpt #: 16 total cpu time spent up to now is 64.5 secs Computing kpt #: 17 total cpu time spent up to now is 65.9 secs Computing kpt #: 18 total cpu time spent up to now is 67.2 secs Computing kpt #: 19 total cpu time spent up to now is 68.6 secs Computing kpt #: 20 total cpu time spent up to now is 70.8 secs Computing kpt #: 21 total cpu time spent up to now is 72.8 secs Computing kpt #: 22 total cpu time spent up to now is 74.4 secs Computing kpt #: 23 total cpu time spent up to now is 76.3 secs Computing kpt #: 24 total cpu time spent up to now is 78.2 secs Computing kpt #: 25 total cpu time spent up to now is 80.0 secs Computing kpt #: 26 total cpu time spent up to now is 82.0 secs Computing kpt #: 27 total cpu time spent up to now is 83.9 secs Computing kpt #: 28 total cpu time spent up to now is 85.6 secs Computing kpt #: 29 total cpu time spent up to now is 87.5 secs Computing kpt #: 30 total cpu time spent up to now is 89.2 secs Computing kpt #: 31 total cpu time spent up to now is 91.1 secs Computing kpt #: 32 total cpu time spent up to now is 93.1 secs Computing kpt #: 33 total cpu time spent up to now is 95.2 secs Computing kpt #: 34 total cpu time spent up to now is 97.0 secs Computing kpt #: 35 total cpu time spent up to now is 98.6 secs Computing kpt #: 36 total cpu time spent up to now is 100.4 secs Computing kpt #: 37 total cpu time spent up to now is 101.9 secs Computing kpt #: 38 total cpu time spent up to now is 103.6 secs Computing kpt #: 39 total cpu time spent up to now is 105.2 secs Computing kpt #: 40 total cpu time spent up to now is 106.7 secs Computing kpt #: 41 total cpu time spent up to now is 108.1 secs Computing kpt #: 42 total cpu time spent up to now is 109.5 secs Computing kpt #: 43 total cpu time spent up to now is 110.9 secs Computing kpt #: 44 total cpu time spent up to now is 112.2 secs Computing kpt #: 45 total cpu time spent up to now is 113.4 secs Computing kpt #: 46 total cpu time spent up to now is 114.6 secs Computing kpt #: 47 total cpu time spent up to now is 115.8 secs Computing kpt #: 48 total cpu time spent up to now is 117.1 secs Computing kpt #: 49 total cpu time spent up to now is 118.2 secs Computing kpt #: 50 total cpu time spent up to now is 119.5 secs Computing kpt #: 51 total cpu time spent up to now is 121.1 secs Computing kpt #: 52 total cpu time spent up to now is 122.3 secs Computing kpt #: 53 total cpu time spent up to now is 123.5 secs Computing kpt #: 54 total cpu time spent up to now is 124.6 secs Computing kpt #: 55 total cpu time spent up to now is 125.8 secs Computing kpt #: 56 total cpu time spent up to now is 127.0 secs Computing kpt #: 57 total cpu time spent up to now is 128.2 secs Computing kpt #: 58 total cpu time spent up to now is 129.4 secs Computing kpt #: 59 total cpu time spent up to now is 130.4 secs Computing kpt #: 60 total cpu time spent up to now is 131.4 secs Computing kpt #: 61 total cpu time spent up to now is 132.7 secs Computing kpt #: 62 total cpu time spent up to now is 133.9 secs Computing kpt #: 63 total cpu time spent up to now is 135.0 secs Computing kpt #: 64 total cpu time spent up to now is 136.1 secs Computing kpt #: 65 total cpu time spent up to now is 137.5 secs Computing kpt #: 66 total cpu time spent up to now is 138.8 secs Computing kpt #: 67 total cpu time spent up to now is 140.2 secs Computing kpt #: 68 total cpu time spent up to now is 141.5 secs Computing kpt #: 69 total cpu time spent up to now is 142.7 secs Computing kpt #: 70 total cpu time spent up to now is 144.0 secs Computing kpt #: 71 total cpu time spent up to now is 145.3 secs Computing kpt #: 72 total cpu time spent up to now is 146.6 secs Computing kpt #: 73 total cpu time spent up to now is 147.9 secs Computing kpt #: 74 total cpu time spent up to now is 149.0 secs Computing kpt #: 75 total cpu time spent up to now is 150.2 secs Computing kpt #: 76 total cpu time spent up to now is 151.4 secs Computing kpt #: 77 total cpu time spent up to now is 152.5 secs Computing kpt #: 78 total cpu time spent up to now is 153.6 secs Computing kpt #: 79 total cpu time spent up to now is 154.6 secs Computing kpt #: 80 total cpu time spent up to now is 155.8 secs Computing kpt #: 81 total cpu time spent up to now is 157.1 secs Computing kpt #: 82 total cpu time spent up to now is 158.4 secs Computing kpt #: 83 total cpu time spent up to now is 159.7 secs Computing kpt #: 84 total cpu time spent up to now is 161.3 secs Computing kpt #: 85 total cpu time spent up to now is 162.5 secs Computing kpt #: 86 total cpu time spent up to now is 164.6 secs Computing kpt #: 87 total cpu time spent up to now is 165.7 secs Computing kpt #: 88 total cpu time spent up to now is 166.7 secs Computing kpt #: 89 total cpu time spent up to now is 167.8 secs Computing kpt #: 90 total cpu time spent up to now is 169.0 secs Computing kpt #: 91 total cpu time spent up to now is 170.2 secs Computing kpt #: 92 total cpu time spent up to now is 171.6 secs Computing kpt #: 93 total cpu time spent up to now is 172.8 secs Computing kpt #: 94 total cpu time spent up to now is 174.0 secs Computing kpt #: 95 total cpu time spent up to now is 175.3 secs Computing kpt #: 96 total cpu time spent up to now is 177.0 secs Computing kpt #: 97 total cpu time spent up to now is 178.3 secs Computing kpt #: 98 total cpu time spent up to now is 179.5 secs Computing kpt #: 99 total cpu time spent up to now is 180.8 secs Computing kpt #: 100 total cpu time spent up to now is 182.0 secs Computing kpt #: 101 total cpu time spent up to now is 183.3 secs Computing kpt #: 102 total cpu time spent up to now is 184.6 secs Computing kpt #: 103 total cpu time spent up to now is 185.8 secs Computing kpt #: 104 total cpu time spent up to now is 187.2 secs Computing kpt #: 105 total cpu time spent up to now is 188.4 secs Computing kpt #: 106 total cpu time spent up to now is 189.7 secs Computing kpt #: 107 total cpu time spent up to now is 191.0 secs Computing kpt #: 108 total cpu time spent up to now is 192.3 secs Computing kpt #: 109 total cpu time spent up to now is 193.5 secs Computing kpt #: 110 total cpu time spent up to now is 195.1 secs Computing kpt #: 111 total cpu time spent up to now is 196.4 secs Computing kpt #: 112 total cpu time spent up to now is 197.8 secs Computing kpt #: 113 total cpu time spent up to now is 199.1 secs Computing kpt #: 114 total cpu time spent up to now is 200.3 secs Computing kpt #: 115 total cpu time spent up to now is 201.6 secs Computing kpt #: 116 total cpu time spent up to now is 202.9 secs Computing kpt #: 117 total cpu time spent up to now is 204.3 secs Computing kpt #: 118 total cpu time spent up to now is 206.3 secs Computing kpt #: 119 total cpu time spent up to now is 207.6 secs Computing kpt #: 120 total cpu time spent up to now is 208.9 secs Computing kpt #: 121 total cpu time spent up to now is 210.5 secs Computing kpt #: 122 total cpu time spent up to now is 211.8 secs Computing kpt #: 123 total cpu time spent up to now is 213.1 secs Computing kpt #: 124 total cpu time spent up to now is 214.5 secs Computing kpt #: 125 total cpu time spent up to now is 216.4 secs Computing kpt #: 126 total cpu time spent up to now is 218.4 secs Computing kpt #: 127 total cpu time spent up to now is 220.2 secs Computing kpt #: 128 total cpu time spent up to now is 221.7 secs Computing kpt #: 129 total cpu time spent up to now is 223.1 secs Computing kpt #: 130 total cpu time spent up to now is 224.6 secs Computing kpt #: 131 total cpu time spent up to now is 226.0 secs Computing kpt #: 132 total cpu time spent up to now is 227.5 secs Computing kpt #: 133 total cpu time spent up to now is 228.9 secs Computing kpt #: 134 total cpu time spent up to now is 230.3 secs Computing kpt #: 135 total cpu time spent up to now is 231.8 secs Computing kpt #: 136 total cpu time spent up to now is 233.4 secs Computing kpt #: 137 total cpu time spent up to now is 234.7 secs Computing kpt #: 138 total cpu time spent up to now is 236.1 secs Computing kpt #: 139 total cpu time spent up to now is 237.5 secs Computing kpt #: 140 total cpu time spent up to now is 238.8 secs Computing kpt #: 141 total cpu time spent up to now is 240.2 secs Computing kpt #: 142 total cpu time spent up to now is 241.4 secs Computing kpt #: 143 total cpu time spent up to now is 242.7 secs Computing kpt #: 144 total cpu time spent up to now is 244.1 secs Computing kpt #: 145 total cpu time spent up to now is 245.7 secs Computing kpt #: 146 total cpu time spent up to now is 247.0 secs Computing kpt #: 147 total cpu time spent up to now is 248.3 secs Computing kpt #: 148 total cpu time spent up to now is 249.6 secs Computing kpt #: 149 total cpu time spent up to now is 250.9 secs Computing kpt #: 150 total cpu time spent up to now is 252.3 secs Computing kpt #: 151 total cpu time spent up to now is 253.6 secs Computing kpt #: 152 total cpu time spent up to now is 254.8 secs Computing kpt #: 153 total cpu time spent up to now is 256.1 secs Computing kpt #: 154 total cpu time spent up to now is 257.3 secs Computing kpt #: 155 total cpu time spent up to now is 258.9 secs Computing kpt #: 156 total cpu time spent up to now is 260.1 secs Computing kpt #: 157 total cpu time spent up to now is 261.4 secs Computing kpt #: 158 total cpu time spent up to now is 262.6 secs Computing kpt #: 159 total cpu time spent up to now is 263.8 secs Computing kpt #: 160 total cpu time spent up to now is 265.0 secs Computing kpt #: 161 total cpu time spent up to now is 266.6 secs Computing kpt #: 162 total cpu time spent up to now is 267.9 secs Computing kpt #: 163 total cpu time spent up to now is 269.1 secs Computing kpt #: 164 total cpu time spent up to now is 270.3 secs Computing kpt #: 165 total cpu time spent up to now is 271.5 secs Computing kpt #: 166 total cpu time spent up to now is 273.0 secs Computing kpt #: 167 total cpu time spent up to now is 274.3 secs Computing kpt #: 168 total cpu time spent up to now is 275.7 secs Computing kpt #: 169 total cpu time spent up to now is 277.0 secs Computing kpt #: 170 total cpu time spent up to now is 278.2 secs Computing kpt #: 171 total cpu time spent up to now is 282.5 secs Computing kpt #: 172 total cpu time spent up to now is 283.7 secs Computing kpt #: 173 total cpu time spent up to now is 284.8 secs Computing kpt #: 174 total cpu time spent up to now is 285.8 secs Computing kpt #: 175 total cpu time spent up to now is 286.9 secs Computing kpt #: 176 total cpu time spent up to now is 288.7 secs Computing kpt #: 177 total cpu time spent up to now is 290.1 secs Computing kpt #: 178 total cpu time spent up to now is 291.3 secs Computing kpt #: 179 total cpu time spent up to now is 292.5 secs Computing kpt #: 180 total cpu time spent up to now is 293.7 secs Computing kpt #: 181 total cpu time spent up to now is 295.0 secs Computing kpt #: 182 total cpu time spent up to now is 296.4 secs Computing kpt #: 183 total cpu time spent up to now is 297.6 secs Computing kpt #: 184 total cpu time spent up to now is 298.9 secs Computing kpt #: 185 total cpu time spent up to now is 299.9 secs Computing kpt #: 186 total cpu time spent up to now is 301.1 secs Computing kpt #: 187 total cpu time spent up to now is 302.4 secs Computing kpt #: 188 total cpu time spent up to now is 304.5 secs Computing kpt #: 189 total cpu time spent up to now is 306.6 secs Computing kpt #: 190 total cpu time spent up to now is 307.8 secs Computing kpt #: 191 total cpu time spent up to now is 309.1 secs Computing kpt #: 192 total cpu time spent up to now is 310.4 secs Computing kpt #: 193 total cpu time spent up to now is 311.6 secs Computing kpt #: 194 total cpu time spent up to now is 312.9 secs Computing kpt #: 195 total cpu time spent up to now is 314.2 secs Computing kpt #: 196 total cpu time spent up to now is 315.4 secs Computing kpt #: 197 total cpu time spent up to now is 317.5 secs Computing kpt #: 198 total cpu time spent up to now is 319.4 secs Computing kpt #: 199 total cpu time spent up to now is 321.0 secs Computing kpt #: 200 total cpu time spent up to now is 322.6 secs Computing kpt #: 201 total cpu time spent up to now is 324.0 secs Computing kpt #: 202 total cpu time spent up to now is 325.5 secs Computing kpt #: 203 total cpu time spent up to now is 326.9 secs Computing kpt #: 204 total cpu time spent up to now is 328.4 secs Computing kpt #: 205 total cpu time spent up to now is 329.9 secs Computing kpt #: 206 total cpu time spent up to now is 331.4 secs Computing kpt #: 207 total cpu time spent up to now is 332.9 secs Computing kpt #: 208 total cpu time spent up to now is 334.6 secs Computing kpt #: 209 total cpu time spent up to now is 336.3 secs Computing kpt #: 210 total cpu time spent up to now is 338.0 secs Computing kpt #: 211 total cpu time spent up to now is 339.5 secs Computing kpt #: 212 total cpu time spent up to now is 340.8 secs Computing kpt #: 213 total cpu time spent up to now is 342.1 secs Computing kpt #: 214 total cpu time spent up to now is 343.3 secs Computing kpt #: 215 total cpu time spent up to now is 344.6 secs Computing kpt #: 216 total cpu time spent up to now is 345.9 secs Computing kpt #: 217 total cpu time spent up to now is 347.2 secs Computing kpt #: 218 total cpu time spent up to now is 348.4 secs Computing kpt #: 219 total cpu time spent up to now is 349.7 secs Computing kpt #: 220 total cpu time spent up to now is 351.1 secs Computing kpt #: 221 total cpu time spent up to now is 352.8 secs Computing kpt #: 222 total cpu time spent up to now is 354.1 secs Computing kpt #: 223 total cpu time spent up to now is 355.4 secs Computing kpt #: 224 total cpu time spent up to now is 356.7 secs Computing kpt #: 225 total cpu time spent up to now is 358.1 secs Computing kpt #: 226 total cpu time spent up to now is 360.9 secs Computing kpt #: 227 total cpu time spent up to now is 362.2 secs Computing kpt #: 228 total cpu time spent up to now is 363.6 secs Computing kpt #: 229 total cpu time spent up to now is 364.9 secs Computing kpt #: 230 total cpu time spent up to now is 366.2 secs Computing kpt #: 231 total cpu time spent up to now is 367.4 secs Computing kpt #: 232 total cpu time spent up to now is 368.7 secs Computing kpt #: 233 total cpu time spent up to now is 369.9 secs Computing kpt #: 234 total cpu time spent up to now is 371.4 secs Computing kpt #: 235 total cpu time spent up to now is 374.2 secs Computing kpt #: 236 total cpu time spent up to now is 375.8 secs Computing kpt #: 237 total cpu time spent up to now is 377.4 secs Computing kpt #: 238 total cpu time spent up to now is 378.6 secs Computing kpt #: 239 total cpu time spent up to now is 379.9 secs Computing kpt #: 240 total cpu time spent up to now is 381.0 secs Computing kpt #: 241 total cpu time spent up to now is 382.1 secs Computing kpt #: 242 total cpu time spent up to now is 383.2 secs Computing kpt #: 243 total cpu time spent up to now is 384.2 secs Computing kpt #: 244 total cpu time spent up to now is 385.5 secs Computing kpt #: 245 total cpu time spent up to now is 386.7 secs Computing kpt #: 246 total cpu time spent up to now is 387.8 secs Computing kpt #: 247 total cpu time spent up to now is 389.3 secs Computing kpt #: 248 total cpu time spent up to now is 390.7 secs Computing kpt #: 249 total cpu time spent up to now is 392.0 secs Computing kpt #: 250 total cpu time spent up to now is 393.0 secs Computing kpt #: 251 total cpu time spent up to now is 394.0 secs Computing kpt #: 252 total cpu time spent up to now is 395.0 secs Computing kpt #: 253 total cpu time spent up to now is 396.0 secs Computing kpt #: 254 total cpu time spent up to now is 397.1 secs Computing kpt #: 255 total cpu time spent up to now is 398.4 secs Computing kpt #: 256 total cpu time spent up to now is 399.4 secs Computing kpt #: 257 total cpu time spent up to now is 400.4 secs Computing kpt #: 258 total cpu time spent up to now is 401.4 secs Computing kpt #: 259 total cpu time spent up to now is 402.3 secs Computing kpt #: 260 total cpu time spent up to now is 403.3 secs Computing kpt #: 261 total cpu time spent up to now is 404.3 secs Computing kpt #: 262 total cpu time spent up to now is 405.3 secs Computing kpt #: 263 total cpu time spent up to now is 407.3 secs Computing kpt #: 264 total cpu time spent up to now is 409.7 secs Computing kpt #: 265 total cpu time spent up to now is 411.4 secs Computing kpt #: 266 total cpu time spent up to now is 413.1 secs Computing kpt #: 267 total cpu time spent up to now is 414.7 secs Computing kpt #: 268 total cpu time spent up to now is 416.3 secs Computing kpt #: 269 total cpu time spent up to now is 418.0 secs Computing kpt #: 270 total cpu time spent up to now is 419.6 secs Computing kpt #: 271 total cpu time spent up to now is 421.1 secs Computing kpt #: 272 total cpu time spent up to now is 422.8 secs Computing kpt #: 273 total cpu time spent up to now is 424.5 secs Computing kpt #: 274 total cpu time spent up to now is 426.6 secs Computing kpt #: 275 total cpu time spent up to now is 428.6 secs Computing kpt #: 276 total cpu time spent up to now is 430.4 secs Computing kpt #: 277 total cpu time spent up to now is 432.1 secs Computing kpt #: 278 total cpu time spent up to now is 433.7 secs Computing kpt #: 279 total cpu time spent up to now is 435.2 secs Computing kpt #: 280 total cpu time spent up to now is 436.8 secs Computing kpt #: 281 total cpu time spent up to now is 438.1 secs Computing kpt #: 282 total cpu time spent up to now is 439.4 secs Computing kpt #: 283 total cpu time spent up to now is 440.6 secs Computing kpt #: 284 total cpu time spent up to now is 441.9 secs Computing kpt #: 285 total cpu time spent up to now is 443.2 secs Computing kpt #: 286 total cpu time spent up to now is 444.8 secs Computing kpt #: 287 total cpu time spent up to now is 446.2 secs Computing kpt #: 288 total cpu time spent up to now is 447.4 secs Computing kpt #: 289 total cpu time spent up to now is 448.7 secs Computing kpt #: 290 total cpu time spent up to now is 449.9 secs Computing kpt #: 291 total cpu time spent up to now is 451.2 secs Computing kpt #: 292 total cpu time spent up to now is 452.4 secs Computing kpt #: 293 total cpu time spent up to now is 453.7 secs Computing kpt #: 294 total cpu time spent up to now is 455.3 secs Computing kpt #: 295 total cpu time spent up to now is 457.0 secs Computing kpt #: 296 total cpu time spent up to now is 458.3 secs Computing kpt #: 297 total cpu time spent up to now is 459.5 secs Computing kpt #: 298 total cpu time spent up to now is 460.7 secs Computing kpt #: 299 total cpu time spent up to now is 462.1 secs Computing kpt #: 300 total cpu time spent up to now is 463.4 secs ethr = 2.50E-11, avg # of iterations = 26.4 total cpu time spent up to now is 463.6 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4069 PWs) bands (ev): -14.1845 -14.1845 -14.1806 -14.1806 -14.1547 -14.1547 -14.1487 -14.1487 -13.1557 -13.1557 -13.1547 -13.1547 -13.1310 -13.1310 -13.1235 -13.1235 -13.1144 -13.1144 -13.1042 -13.1042 -5.8267 -5.8267 -4.3684 -4.3684 1.8325 1.8325 2.4486 2.4486 2.8729 2.8729 4.3321 4.3321 4.8066 4.8066 5.4683 5.4683 6.2099 6.2099 7.1823 7.1823 11.3530 11.3530 11.6191 11.6191 11.7084 11.7084 12.3117 12.3117 k = 0.0000 0.0000 0.0136 ( 4071 PWs) bands (ev): -14.1845 -14.1845 -14.1806 -14.1806 -14.1547 -14.1547 -14.1487 -14.1487 -13.1557 -13.1557 -13.1547 -13.1547 -13.1310 -13.1310 -13.1234 -13.1234 -13.1144 -13.1144 -13.1042 -13.1042 -5.8260 -5.8260 -4.3695 -4.3695 1.8194 1.8194 2.4572 2.4572 2.8817 2.8817 4.3329 4.3329 4.8041 4.8041 5.4714 5.4714 6.2084 6.2084 7.1822 7.1822 11.3461 11.3461 11.6034 11.6034 11.7276 11.7276 12.2940 12.2940 k = 0.0000 0.0000 0.0272 ( 4079 PWs) bands (ev): -14.1845 -14.1845 -14.1806 -14.1806 -14.1547 -14.1547 -14.1487 -14.1487 -13.1557 -13.1557 -13.1547 -13.1547 -13.1310 -13.1310 -13.1233 -13.1233 -13.1145 -13.1145 -13.1042 -13.1042 -5.8239 -5.8239 -4.3728 -4.3728 1.7831 1.7831 2.4793 2.4793 2.9090 2.9090 4.3351 4.3351 4.7968 4.7968 5.4807 5.4807 6.2039 6.2039 7.1821 7.1821 11.3264 11.3264 11.5743 11.5743 11.7650 11.7650 12.2541 12.2541 k = 0.0000 0.0000 0.0408 ( 4079 PWs) bands (ev): -14.1844 -14.1844 -14.1806 -14.1806 -14.1547 -14.1547 -14.1486 -14.1486 -13.1557 -13.1557 -13.1547 -13.1547 -13.1310 -13.1310 -13.1232 -13.1232 -13.1145 -13.1145 -13.1042 -13.1042 -5.8205 -5.8205 -4.3782 -4.3782 1.7305 1.7305 2.5066 2.5066 2.9560 2.9560 4.3389 4.3389 4.7854 4.7854 5.4954 5.4954 6.1966 6.1966 7.1819 7.1819 11.2972 11.2972 11.5431 11.5431 11.8031 11.8031 12.2065 12.2065 k = 0.0000 0.0000 0.0544 ( 4081 PWs) bands (ev): -14.1844 -14.1844 -14.1806 -14.1806 -14.1548 -14.1548 -14.1486 -14.1486 -13.1557 -13.1557 -13.1547 -13.1547 -13.1311 -13.1311 -13.1230 -13.1230 -13.1146 -13.1146 -13.1043 -13.1043 -5.8156 -5.8156 -4.3856 -4.3856 1.6682 1.6682 2.5321 2.5321 3.0230 3.0230 4.3440 4.3440 4.7705 4.7705 5.5150 5.5150 6.1865 6.1865 7.1816 7.1816 11.2622 11.2622 11.5098 11.5098 11.8330 11.8330 12.1571 12.1571 k = 0.0000 0.0000 0.0680 ( 4091 PWs) bands (ev): -14.1844 -14.1844 -14.1806 -14.1806 -14.1548 -14.1548 -14.1485 -14.1485 -13.1558 -13.1558 -13.1547 -13.1547 -13.1311 -13.1311 -13.1227 -13.1227 -13.1147 -13.1147 -13.1043 -13.1043 -5.8095 -5.8095 -4.3952 -4.3952 1.6010 1.6010 2.5528 2.5528 3.1084 3.1084 4.3503 4.3503 4.7531 4.7531 5.5383 5.5383 6.1739 6.1739 7.1811 7.1811 11.2245 11.2245 11.4712 11.4712 11.8472 11.8472 12.1077 12.1077 k = 0.0000 0.0000 0.0816 ( 4083 PWs) bands (ev): -14.1844 -14.1844 -14.1807 -14.1807 -14.1549 -14.1549 -14.1484 -14.1484 -13.1558 -13.1558 -13.1547 -13.1547 -13.1312 -13.1312 -13.1224 -13.1224 -13.1149 -13.1149 -13.1044 -13.1044 -5.8020 -5.8020 -4.4066 -4.4066 1.5319 1.5319 2.5683 2.5683 3.2091 3.2091 4.3577 4.3577 4.7342 4.7342 5.5644 5.5644 6.1588 6.1588 7.1806 7.1806 11.1865 11.1865 11.4233 11.4233 11.8401 11.8401 12.0594 12.0594 k = 0.0000 0.0000 0.0952 ( 4083 PWs) bands (ev): -14.1843 -14.1843 -14.1807 -14.1807 -14.1550 -14.1550 -14.1483 -14.1483 -13.1558 -13.1558 -13.1547 -13.1547 -13.1312 -13.1312 -13.1221 -13.1221 -13.1150 -13.1150 -13.1045 -13.1045 -5.7933 -5.7933 -4.4199 -4.4199 1.4630 1.4630 2.5797 2.5797 3.3222 3.3222 4.3659 4.3659 4.7147 4.7147 5.5923 5.5923 6.1417 6.1417 7.1799 7.1799 11.1488 11.1488 11.3618 11.3618 11.8095 11.8095 12.0150 12.0150 k = 0.0000 0.0000 0.1088 ( 4079 PWs) bands (ev): -14.1843 -14.1843 -14.1808 -14.1808 -14.1550 -14.1550 -14.1482 -14.1482 -13.1558 -13.1558 -13.1547 -13.1547 -13.1312 -13.1312 -13.1217 -13.1217 -13.1152 -13.1152 -13.1046 -13.1046 -5.7834 -5.7834 -4.4350 -4.4350 1.3953 1.3953 2.5880 2.5880 3.4451 3.4451 4.3744 4.3744 4.6955 4.6955 5.6211 5.6211 6.1230 6.1230 7.1791 7.1791 11.1095 11.1095 11.2842 11.2842 11.7593 11.7593 11.9782 11.9782 k = 0.0000 0.0000 0.1224 ( 4085 PWs) bands (ev): -14.1842 -14.1842 -14.1808 -14.1808 -14.1551 -14.1551 -14.1480 -14.1480 -13.1559 -13.1559 -13.1546 -13.1546 -13.1312 -13.1312 -13.1213 -13.1213 -13.1154 -13.1154 -13.1047 -13.1047 -5.7723 -5.7723 -4.4517 -4.4517 1.3299 1.3299 2.5942 2.5942 3.5759 3.5759 4.3827 4.3827 4.6778 4.6778 5.6497 5.6497 6.1033 6.1033 7.1781 7.1781 11.0579 11.0579 11.1978 11.1978 11.6992 11.6992 11.9504 11.9504 k = 0.0000 0.0000 0.1360 ( 4081 PWs) bands (ev): -14.1842 -14.1842 -14.1809 -14.1809 -14.1552 -14.1552 -14.1479 -14.1479 -13.1559 -13.1559 -13.1546 -13.1546 -13.1313 -13.1313 -13.1208 -13.1208 -13.1156 -13.1156 -13.1048 -13.1048 -5.7601 -5.7601 -4.4698 -4.4698 1.2671 1.2671 2.5989 2.5989 3.7133 3.7133 4.3903 4.3903 4.6625 4.6625 5.6770 5.6770 6.0832 6.0832 7.1770 7.1770 10.9647 10.9647 11.1323 11.1323 11.6384 11.6384 11.9306 11.9306 k = 0.0000 0.0000 0.1496 ( 4088 PWs) bands (ev): -14.1841 -14.1841 -14.1809 -14.1809 -14.1553 -14.1553 -14.1478 -14.1478 -13.1559 -13.1559 -13.1546 -13.1546 -13.1313 -13.1313 -13.1204 -13.1204 -13.1159 -13.1159 -13.1050 -13.1050 -5.7470 -5.7470 -4.4893 -4.4893 1.2074 1.2074 2.6025 2.6025 3.8560 3.8560 4.3963 4.3963 4.6508 4.6508 5.7016 5.7016 6.0640 6.0640 7.1757 7.1757 10.8223 10.8223 11.0988 11.0988 11.5817 11.5817 11.9178 11.9178 k = 0.0000 0.0000 0.1632 ( 4088 PWs) bands (ev): -14.1840 -14.1840 -14.1810 -14.1810 -14.1553 -14.1553 -14.1477 -14.1477 -13.1559 -13.1559 -13.1546 -13.1546 -13.1313 -13.1313 -13.1199 -13.1199 -13.1161 -13.1161 -13.1052 -13.1052 -5.7329 -5.7329 -4.5099 -4.5099 1.1510 1.1510 2.6053 2.6053 4.0032 4.0032 4.3998 4.3998 4.6436 4.6436 5.7220 5.7220 6.0471 6.0471 7.1743 7.1743 10.6520 10.6520 11.0819 11.0819 11.5300 11.5300 11.9109 11.9109 k = 0.0000 0.0000 0.1768 ( 4104 PWs) bands (ev): -14.1840 -14.1840 -14.1811 -14.1811 -14.1554 -14.1554 -14.1475 -14.1475 -13.1560 -13.1560 -13.1546 -13.1546 -13.1313 -13.1313 -13.1194 -13.1194 -13.1163 -13.1163 -13.1053 -13.1053 -5.7181 -5.7181 -4.5313 -4.5313 1.0980 1.0980 2.6076 2.6076 4.1538 4.1538 4.4007 4.4007 4.6419 4.6419 5.7361 5.7361 6.0343 6.0343 7.1727 7.1727 10.4659 10.4659 11.0745 11.0745 11.4829 11.4829 11.9094 11.9094 k = 0.0000 0.0000 0.1904 ( 4100 PWs) bands (ev): -14.1839 -14.1839 -14.1811 -14.1811 -14.1555 -14.1555 -14.1474 -14.1474 -13.1560 -13.1560 -13.1546 -13.1546 -13.1312 -13.1312 -13.1189 -13.1189 -13.1165 -13.1165 -13.1055 -13.1055 -5.7027 -5.7027 -4.5535 -4.5535 1.0487 1.0487 2.6094 2.6094 4.3044 4.3044 4.4015 4.4015 4.6457 4.6457 5.7420 5.7420 6.0275 6.0275 7.1709 7.1709 10.2703 10.2703 11.0746 11.0746 11.4398 11.4398 11.9126 11.9126 k = 0.0000 0.0000 0.2040 ( 4092 PWs) bands (ev): -14.1838 -14.1838 -14.1812 -14.1812 -14.1556 -14.1556 -14.1473 -14.1473 -13.1560 -13.1560 -13.1546 -13.1546 -13.1312 -13.1312 -13.1185 -13.1185 -13.1167 -13.1167 -13.1057 -13.1057 -5.6867 -5.6867 -4.5761 -4.5761 1.0029 1.0029 2.6109 2.6109 4.3816 4.3816 4.4752 4.4752 4.6549 4.6549 5.7389 5.7389 6.0276 6.0276 7.1690 7.1690 10.0694 10.0694 11.0815 11.0815 11.4003 11.4003 11.9200 11.9200 k = 0.0000 0.0000 0.2176 ( 4092 PWs) bands (ev): -14.1837 -14.1837 -14.1813 -14.1813 -14.1556 -14.1556 -14.1471 -14.1471 -13.1560 -13.1560 -13.1546 -13.1546 -13.1312 -13.1312 -13.1181 -13.1181 -13.1168 -13.1168 -13.1060 -13.1060 -5.6705 -5.6705 -4.5988 -4.5988 0.9609 0.9609 2.6121 2.6121 4.3775 4.3775 4.6284 4.6284 4.6697 4.6697 5.7272 5.7272 6.0342 6.0342 7.1669 7.1669 9.8661 9.8661 11.0948 11.0948 11.3643 11.3643 11.9312 11.9312 k = 0.0000 0.0000 0.2312 ( 4088 PWs) bands (ev): -14.1836 -14.1836 -14.1814 -14.1814 -14.1557 -14.1557 -14.1470 -14.1470 -13.1560 -13.1560 -13.1546 -13.1546 -13.1311 -13.1311 -13.1179 -13.1179 -13.1168 -13.1168 -13.1062 -13.1062 -5.6541 -5.6541 -4.6215 -4.6215 0.9226 0.9226 2.6131 2.6131 4.3685 4.3685 4.6840 4.6840 4.7902 4.7902 5.7088 5.7088 6.0456 6.0456 7.1646 7.1646 9.6630 9.6630 11.1142 11.1142 11.3317 11.3317 11.9456 11.9456 k = 0.0000 0.0000 0.2448 ( 4088 PWs) bands (ev): -14.1835 -14.1835 -14.1815 -14.1815 -14.1557 -14.1557 -14.1469 -14.1469 -13.1560 -13.1560 -13.1546 -13.1546 -13.1311 -13.1311 -13.1180 -13.1180 -13.1164 -13.1164 -13.1065 -13.1065 -5.6379 -5.6379 -4.6437 -4.6437 0.8880 0.8880 2.6139 2.6139 4.3583 4.3583 4.7036 4.7036 4.9495 4.9495 5.6856 5.6856 6.0600 6.0600 7.1622 7.1622 9.4621 9.4621 11.1393 11.1393 11.3027 11.3027 11.9628 11.9628 k = 0.0000 0.0000 0.2584 ( 4092 PWs) bands (ev): -14.1834 -14.1834 -14.1816 -14.1816 -14.1558 -14.1558 -14.1468 -14.1468 -13.1560 -13.1560 -13.1546 -13.1546 -13.1310 -13.1310 -13.1181 -13.1181 -13.1160 -13.1160 -13.1067 -13.1067 -5.6221 -5.6221 -4.6651 -4.6651 0.8570 0.8570 2.6146 2.6146 4.3480 4.3480 4.7244 4.7244 5.1078 5.1078 5.6599 5.6599 6.0756 6.0756 7.1597 7.1597 9.2657 9.2657 11.1692 11.1692 11.2778 11.2778 11.9821 11.9821 k = 0.0000 0.0000 0.2720 ( 4098 PWs) bands (ev): -14.1834 -14.1834 -14.1816 -14.1816 -14.1558 -14.1558 -14.1467 -14.1467 -13.1560 -13.1560 -13.1546 -13.1546 -13.1309 -13.1309 -13.1183 -13.1183 -13.1156 -13.1156 -13.1070 -13.1070 -5.6069 -5.6069 -4.6854 -4.6854 0.8298 0.8298 2.6152 2.6152 4.3381 4.3381 4.7458 4.7458 5.2629 5.2629 5.6332 5.6332 6.0912 6.0912 7.1569 7.1569 9.0760 9.0760 11.2001 11.2001 11.2607 11.2607 12.0029 12.0029 k = 0.0000 0.0000 0.2856 ( 4102 PWs) bands (ev): -14.1833 -14.1833 -14.1817 -14.1817 -14.1559 -14.1559 -14.1466 -14.1466 -13.1560 -13.1560 -13.1546 -13.1546 -13.1309 -13.1309 -13.1184 -13.1184 -13.1151 -13.1151 -13.1072 -13.1072 -5.5928 -5.5928 -4.7042 -4.7042 0.8063 0.8063 2.6157 2.6157 4.3289 4.3289 4.7671 4.7671 5.4120 5.4120 5.6076 5.6076 6.1059 6.1059 7.1540 7.1540 8.8960 8.8960 11.2133 11.2133 11.2696 11.2696 12.0243 12.0243 k = 0.0000 0.0000 0.2992 ( 4102 PWs) bands (ev): -14.1832 -14.1832 -14.1818 -14.1818 -14.1559 -14.1559 -14.1466 -14.1466 -13.1560 -13.1560 -13.1546 -13.1546 -13.1308 -13.1308 -13.1186 -13.1186 -13.1147 -13.1147 -13.1075 -13.1075 -5.5800 -5.5800 -4.7209 -4.7209 0.7864 0.7864 2.6161 2.6161 4.3209 4.3209 4.7874 4.7874 5.5427 5.5427 5.5935 5.5935 6.1191 6.1191 7.1508 7.1508 8.7290 8.7290 11.2039 11.2039 11.3090 11.3090 12.0452 12.0452 k = 0.0000 0.0000 0.3128 ( 4114 PWs) bands (ev): -14.1831 -14.1831 -14.1819 -14.1819 -14.1559 -14.1559 -14.1465 -14.1465 -13.1560 -13.1560 -13.1546 -13.1546 -13.1308 -13.1308 -13.1187 -13.1187 -13.1143 -13.1143 -13.1077 -13.1077 -5.5689 -5.5689 -4.7354 -4.7354 0.7702 0.7702 2.6164 2.6164 4.3141 4.3141 4.8058 4.8058 5.5526 5.5526 5.6903 5.6903 6.1304 6.1304 7.1474 7.1474 8.5794 8.5794 11.1919 11.1919 11.3579 11.3579 12.0559 12.0559 k = 0.0000 0.0000 0.3264 ( 4120 PWs) bands (ev): -14.1830 -14.1830 -14.1820 -14.1820 -14.1560 -14.1560 -14.1465 -14.1465 -13.1560 -13.1560 -13.1546 -13.1546 -13.1307 -13.1307 -13.1189 -13.1189 -13.1140 -13.1140 -13.1079 -13.1079 -5.5598 -5.5598 -4.7471 -4.7471 0.7576 0.7576 2.6166 2.6166 4.3086 4.3086 4.8215 4.8215 5.5351 5.5351 5.8003 5.8003 6.1395 6.1395 7.1439 7.1439 8.4527 8.4527 11.1817 11.1817 11.4103 11.4103 11.9776 11.9776 k = 0.0000 0.0000 0.3400 ( 4128 PWs) bands (ev): -14.1830 -14.1830 -14.1820 -14.1820 -14.1560 -14.1560 -14.1464 -14.1464 -13.1560 -13.1560 -13.1546 -13.1546 -13.1307 -13.1307 -13.1189 -13.1189 -13.1138 -13.1138 -13.1081 -13.1081 -5.5531 -5.5531 -4.7558 -4.7558 0.7486 0.7486 2.6168 2.6168 4.3047 4.3047 4.8335 4.8335 5.5210 5.5210 5.8875 5.8875 6.1460 6.1460 7.1407 7.1407 8.3551 8.3551 11.1742 11.1742 11.4617 11.4617 11.9028 11.9028 k = 0.0000 0.0000 0.3536 ( 4128 PWs) bands (ev): -14.1829 -14.1829 -14.1821 -14.1821 -14.1560 -14.1560 -14.1464 -14.1464 -13.1560 -13.1560 -13.1546 -13.1546 -13.1307 -13.1307 -13.1190 -13.1190 -13.1136 -13.1136 -13.1082 -13.1082 -5.5489 -5.5489 -4.7611 -4.7611 0.7432 0.7432 2.6169 2.6169 4.3023 4.3023 4.8411 4.8411 5.5120 5.5120 5.9437 5.9437 6.1500 6.1500 7.1383 7.1383 8.2931 8.2931 11.1697 11.1697 11.5040 11.5040 11.8464 11.8464 k = 0.0000 0.0000 0.3672 ( 4120 PWs) bands (ev): -14.1829 -14.1829 -14.1821 -14.1821 -14.1560 -14.1560 -14.1464 -14.1464 -13.1560 -13.1560 -13.1546 -13.1546 -13.1307 -13.1307 -13.1190 -13.1190 -13.1136 -13.1136 -13.1083 -13.1083 -5.5475 -5.5475 -4.7629 -4.7629 0.7414 0.7414 2.6169 2.6169 4.3015 4.3015 4.8437 4.8437 5.5089 5.5089 5.9632 5.9632 6.1513 6.1513 7.1374 7.1374 8.2717 8.2717 11.1682 11.1682 11.5218 11.5218 11.8239 11.8239 k = 0.0000 0.0000 0.3672 ( 4120 PWs) bands (ev): -14.1829 -14.1829 -14.1821 -14.1821 -14.1560 -14.1560 -14.1464 -14.1464 -13.1560 -13.1560 -13.1546 -13.1546 -13.1307 -13.1307 -13.1190 -13.1190 -13.1136 -13.1136 -13.1083 -13.1083 -5.5475 -5.5475 -4.7629 -4.7629 0.7414 0.7414 2.6169 2.6169 4.3015 4.3015 4.8437 4.8437 5.5089 5.5089 5.9632 5.9632 6.1513 6.1513 7.1374 7.1374 8.2717 8.2717 11.1682 11.1682 11.5218 11.5218 11.8239 11.8239 k = 0.0000 0.0135 0.3672 ( 4125 PWs) bands (ev): -14.1829 -14.1829 -14.1821 -14.1821 -14.1560 -14.1560 -14.1464 -14.1464 -13.1560 -13.1560 -13.1545 -13.1545 -13.1307 -13.1307 -13.1190 -13.1190 -13.1136 -13.1136 -13.1083 -13.1083 -5.5467 -5.5467 -4.7626 -4.7626 0.7384 0.7384 2.6142 2.6142 4.3037 4.3037 4.8450 4.8450 5.5099 5.5099 5.9561 5.9561 6.1612 6.1612 7.1367 7.1367 8.2719 8.2719 11.1609 11.1609 11.5240 11.5240 11.8271 11.8271 k = 0.0000 0.0269 0.3672 ( 4119 PWs) bands (ev): -14.1829 -14.1829 -14.1821 -14.1821 -14.1560 -14.1560 -14.1464 -14.1464 -13.1560 -13.1560 -13.1545 -13.1545 -13.1307 -13.1307 -13.1190 -13.1190 -13.1136 -13.1136 -13.1082 -13.1082 -5.5443 -5.5443 -4.7619 -4.7619 0.7297 0.7297 2.6062 2.6062 4.3103 4.3103 4.8490 4.8490 5.5130 5.5130 5.9382 5.9382 6.1872 6.1872 7.1344 7.1344 8.2725 8.2725 11.1394 11.1394 11.5308 11.5308 11.8364 11.8364 k = 0.0000 0.0404 0.3672 ( 4119 PWs) bands (ev): -14.1829 -14.1829 -14.1821 -14.1821 -14.1560 -14.1560 -14.1464 -14.1464 -13.1560 -13.1560 -13.1545 -13.1545 -13.1306 -13.1306 -13.1190 -13.1190 -13.1136 -13.1136 -13.1082 -13.1082 -5.5404 -5.5404 -4.7606 -4.7606 0.7154 0.7154 2.5929 2.5929 4.3211 4.3211 4.8556 4.8556 5.5181 5.5181 5.9155 5.9155 6.2234 6.2234 7.1305 7.1305 8.2736 8.2736 11.1041 11.1041 11.5419 11.5419 11.8506 11.8506 k = 0.0000 0.0538 0.3672 ( 4121 PWs) bands (ev): -14.1829 -14.1829 -14.1821 -14.1821 -14.1559 -14.1559 -14.1464 -14.1464 -13.1560 -13.1560 -13.1545 -13.1545 -13.1306 -13.1306 -13.1189 -13.1189 -13.1137 -13.1137 -13.1082 -13.1082 -5.5349 -5.5349 -4.7589 -4.7589 0.6956 0.6956 2.5744 2.5744 4.3360 4.3360 4.8648 4.8648 5.5252 5.5252 5.8919 5.8919 6.2658 6.2658 7.1248 7.1248 8.2755 8.2755 11.0559 11.0559 11.5569 11.5569 11.8630 11.8630 k = 0.0000 0.0673 0.3672 ( 4117 PWs) bands (ev): -14.1829 -14.1829 -14.1821 -14.1821 -14.1559 -14.1559 -14.1464 -14.1464 -13.1560 -13.1560 -13.1544 -13.1544 -13.1306 -13.1306 -13.1189 -13.1189 -13.1138 -13.1138 -13.1081 -13.1081 -5.5278 -5.5278 -4.7567 -4.7567 0.6707 0.6707 2.5510 2.5510 4.3547 4.3547 4.8767 4.8767 5.5342 5.5342 5.8696 5.8696 6.3124 6.3124 7.1170 7.1170 8.2785 8.2785 10.9958 10.9958 11.5749 11.5749 11.8292 11.8292 k = 0.0000 0.0808 0.3672 ( 4119 PWs) bands (ev): -14.1828 -14.1828 -14.1821 -14.1821 -14.1559 -14.1559 -14.1463 -14.1463 -13.1560 -13.1560 -13.1544 -13.1544 -13.1305 -13.1305 -13.1189 -13.1189 -13.1138 -13.1138 -13.1081 -13.1081 -5.5192 -5.5192 -4.7541 -4.7541 0.6411 0.6411 2.5227 2.5227 4.3770 4.3770 4.8911 4.8911 5.5449 5.5449 5.8495 5.8495 6.3619 6.3619 7.1068 7.1068 8.2831 8.2831 10.9250 10.9250 11.5921 11.5921 11.7441 11.7441 k = 0.0000 0.0942 0.3672 ( 4115 PWs) bands (ev): -14.1828 -14.1828 -14.1821 -14.1821 -14.1558 -14.1558 -14.1463 -14.1463 -13.1560 -13.1560 -13.1543 -13.1543 -13.1304 -13.1304 -13.1188 -13.1188 -13.1139 -13.1139 -13.1080 -13.1080 -5.5091 -5.5091 -4.7511 -4.7511 0.6072 0.6072 2.4898 2.4898 4.4026 4.4026 4.9081 4.9081 5.5573 5.5573 5.8323 5.8323 6.4136 6.4136 7.0940 7.0940 8.2896 8.2896 10.8449 10.8449 11.5803 11.5803 11.6726 11.6726 k = 0.0000 0.1077 0.3672 ( 4119 PWs) bands (ev): -14.1828 -14.1828 -14.1821 -14.1821 -14.1558 -14.1558 -14.1463 -14.1463 -13.1560 -13.1560 -13.1543 -13.1543 -13.1303 -13.1303 -13.1188 -13.1188 -13.1140 -13.1140 -13.1080 -13.1080 -5.4975 -5.4975 -4.7479 -4.7479 0.5696 0.5696 2.4526 2.4526 4.4312 4.4312 4.9275 4.9275 5.5711 5.5711 5.8186 5.8186 6.4670 6.4670 7.0783 7.0783 8.2986 8.2986 10.7569 10.7569 11.4868 11.4868 11.6739 11.6739 k = 0.0000 0.1211 0.3672 ( 4115 PWs) bands (ev): -14.1828 -14.1828 -14.1821 -14.1821 -14.1557 -14.1557 -14.1463 -14.1463 -13.1560 -13.1560 -13.1542 -13.1542 -13.1303 -13.1303 -13.1187 -13.1187 -13.1141 -13.1141 -13.1079 -13.1079 -5.4844 -5.4844 -4.7444 -4.7444 0.5287 0.5287 2.4114 2.4114 4.4623 4.4623 4.9494 4.9494 5.5862 5.5862 5.8085 5.8085 6.5216 6.5216 7.0598 7.0598 8.3103 8.3103 10.6621 10.6621 11.3649 11.3649 11.6956 11.6956 k = 0.0000 0.1346 0.3672 ( 4109 PWs) bands (ev): -14.1827 -14.1827 -14.1821 -14.1821 -14.1557 -14.1557 -14.1463 -14.1463 -13.1560 -13.1560 -13.1541 -13.1541 -13.1302 -13.1302 -13.1186 -13.1186 -13.1143 -13.1143 -13.1078 -13.1078 -5.4698 -5.4698 -4.7408 -4.7408 0.4850 0.4850 2.3664 2.3664 4.4956 4.4956 4.9737 4.9737 5.6023 5.6023 5.8024 5.8024 6.5768 6.5768 7.0386 7.0386 8.3253 8.3253 10.5619 10.5619 11.2342 11.2342 11.7166 11.7166 k = 0.0000 0.1481 0.3672 ( 4103 PWs) bands (ev): -14.1827 -14.1827 -14.1821 -14.1821 -14.1556 -14.1556 -14.1462 -14.1462 -13.1561 -13.1561 -13.1540 -13.1540 -13.1301 -13.1301 -13.1186 -13.1186 -13.1144 -13.1144 -13.1078 -13.1078 -5.4538 -5.4538 -4.7371 -4.7371 0.4392 0.4392 2.3182 2.3182 4.5307 4.5307 5.0002 5.0002 5.6189 5.6189 5.8006 5.8006 6.6320 6.6320 7.0152 7.0152 8.3437 8.3437 10.4573 10.4573 11.0988 11.0988 11.7300 11.7300 k = 0.0000 0.1615 0.3672 ( 4099 PWs) bands (ev): -14.1826 -14.1826 -14.1821 -14.1821 -14.1555 -14.1555 -14.1462 -14.1462 -13.1561 -13.1561 -13.1540 -13.1540 -13.1300 -13.1300 -13.1185 -13.1185 -13.1145 -13.1145 -13.1077 -13.1077 -5.4365 -5.4365 -4.7334 -4.7334 0.3917 0.3917 2.2669 2.2669 4.5671 4.5671 5.0290 5.0290 5.6359 5.6359 5.8032 5.8032 6.6858 6.6858 6.9911 6.9911 8.3658 8.3658 10.3496 10.3496 10.9603 10.9603 11.7304 11.7304 k = 0.0000 0.1750 0.3672 ( 4103 PWs) bands (ev): -14.1826 -14.1826 -14.1821 -14.1821 -14.1554 -14.1554 -14.1462 -14.1462 -13.1561 -13.1561 -13.1539 -13.1539 -13.1298 -13.1298 -13.1184 -13.1184 -13.1146 -13.1146 -13.1076 -13.1076 -5.4178 -5.4178 -4.7299 -4.7299 0.3431 0.3431 2.2130 2.2130 4.6045 4.6045 5.0599 5.0599 5.6529 5.6529 5.8103 5.8103 6.7351 6.7351 6.9693 6.9693 8.3916 8.3916 10.2396 10.2396 10.8200 10.8200 11.7133 11.7133 k = 0.0000 0.1885 0.3672 ( 4103 PWs) bands (ev): -14.1826 -14.1826 -14.1821 -14.1821 -14.1554 -14.1554 -14.1461 -14.1461 -13.1561 -13.1561 -13.1538 -13.1538 -13.1297 -13.1297 -13.1183 -13.1183 -13.1148 -13.1148 -13.1075 -13.1075 -5.3978 -5.3978 -4.7265 -4.7265 0.2940 0.2940 2.1568 2.1568 4.6424 4.6424 5.0929 5.0929 5.6698 5.6698 5.8218 5.8218 6.7729 6.7729 6.9575 6.9575 8.4210 8.4210 10.1283 10.1283 10.6790 10.6790 11.6766 11.6766 k = 0.0000 0.2019 0.3672 ( 4103 PWs) bands (ev): -14.1825 -14.1825 -14.1821 -14.1821 -14.1553 -14.1553 -14.1461 -14.1461 -13.1561 -13.1561 -13.1537 -13.1537 -13.1296 -13.1296 -13.1182 -13.1182 -13.1149 -13.1149 -13.1075 -13.1075 -5.3765 -5.3765 -4.7235 -4.7235 0.2447 0.2447 2.0987 2.0987 4.6801 4.6801 5.1277 5.1277 5.6866 5.6866 5.8375 5.8375 6.7869 6.7869 6.9682 6.9682 8.4541 8.4541 10.0165 10.0165 10.5379 10.5379 11.6212 11.6212 k = 0.0000 0.2154 0.3672 ( 4113 PWs) bands (ev): -14.1825 -14.1825 -14.1821 -14.1821 -14.1552 -14.1552 -14.1461 -14.1461 -13.1561 -13.1561 -13.1536 -13.1536 -13.1295 -13.1295 -13.1181 -13.1181 -13.1150 -13.1150 -13.1074 -13.1074 -5.3541 -5.3541 -4.7210 -4.7210 0.1959 0.1959 2.0390 2.0390 4.7173 4.7173 5.1644 5.1644 5.7036 5.7036 5.8568 5.8568 6.7750 6.7750 7.0043 7.0043 8.4906 8.4906 9.9052 9.9052 10.3975 10.3975 11.5500 11.5500 k = 0.0000 0.2288 0.3672 ( 4105 PWs) bands (ev): -14.1824 -14.1824 -14.1821 -14.1821 -14.1551 -14.1551 -14.1461 -14.1461 -13.1561 -13.1561 -13.1535 -13.1535 -13.1294 -13.1294 -13.1180 -13.1180 -13.1152 -13.1152 -13.1073 -13.1073 -5.3304 -5.3304 -4.7190 -4.7190 0.1480 0.1480 1.9782 1.9782 4.7532 4.7532 5.2028 5.2028 5.7210 5.7210 5.8790 5.8790 6.7487 6.7487 7.0550 7.0550 8.5300 8.5300 9.7952 9.7952 10.2585 10.2585 11.4664 11.4664 k = 0.0000 0.2423 0.3672 ( 4115 PWs) bands (ev): -14.1824 -14.1824 -14.1821 -14.1821 -14.1550 -14.1550 -14.1460 -14.1460 -13.1561 -13.1561 -13.1534 -13.1534 -13.1292 -13.1292 -13.1179 -13.1179 -13.1153 -13.1153 -13.1072 -13.1072 -5.3058 -5.3058 -4.7178 -4.7178 0.1014 0.1014 1.9165 1.9165 4.7870 4.7870 5.2429 5.2429 5.7391 5.7391 5.9034 5.9034 6.7169 6.7169 7.1124 7.1124 8.5721 8.5721 9.6874 9.6874 10.1215 10.1215 11.3735 11.3735 k = 0.0000 0.2558 0.3672 ( 4119 PWs) bands (ev): -14.1823 -14.1823 -14.1821 -14.1821 -14.1549 -14.1549 -14.1460 -14.1460 -13.1561 -13.1561 -13.1534 -13.1534 -13.1291 -13.1291 -13.1177 -13.1177 -13.1154 -13.1154 -13.1072 -13.1072 -5.2800 -5.2800 -4.7173 -4.7173 0.0566 0.0566 1.8544 1.8544 4.8181 4.8181 5.2845 5.2845 5.7584 5.7584 5.9294 5.9294 6.6839 6.6839 7.1727 7.1727 8.6161 8.6161 9.5829 9.5829 9.9872 9.9872 11.2737 11.2737 k = 0.0000 0.2692 0.3672 ( 4111 PWs) bands (ev): -14.1823 -14.1823 -14.1821 -14.1821 -14.1548 -14.1548 -14.1460 -14.1460 -13.1562 -13.1562 -13.1533 -13.1533 -13.1290 -13.1290 -13.1176 -13.1176 -13.1155 -13.1155 -13.1071 -13.1071 -5.2534 -5.2534 -4.7179 -4.7179 0.0141 0.0141 1.7921 1.7921 4.8453 4.8453 5.3276 5.3276 5.7788 5.7788 5.9563 5.9563 6.6523 6.6523 7.2345 7.2345 8.6612 8.6612 9.4828 9.4828 9.8563 9.8563 11.1688 11.1688 k = 0.0000 0.2827 0.3672 ( 4123 PWs) bands (ev): -14.1823 -14.1823 -14.1821 -14.1821 -14.1547 -14.1547 -14.1459 -14.1459 -13.1562 -13.1562 -13.1532 -13.1532 -13.1289 -13.1289 -13.1175 -13.1175 -13.1156 -13.1156 -13.1070 -13.1070 -5.2258 -5.2258 -4.7195 -4.7195 -0.0259 -0.0259 1.7300 1.7300 4.8679 4.8679 5.3722 5.3722 5.8007 5.8007 5.9834 5.9834 6.6239 6.6239 7.2969 7.2969 8.7055 8.7055 9.3892 9.3892 9.7296 9.7296 11.0604 11.0604 k = 0.0000 0.2961 0.3672 ( 4125 PWs) bands (ev): -14.1822 -14.1822 -14.1821 -14.1821 -14.1546 -14.1546 -14.1459 -14.1459 -13.1562 -13.1562 -13.1531 -13.1531 -13.1288 -13.1288 -13.1174 -13.1174 -13.1157 -13.1157 -13.1070 -13.1070 -5.1974 -5.1974 -4.7224 -4.7224 -0.0629 -0.0629 1.6684 1.6684 4.8848 4.8848 5.4181 5.4181 5.8239 5.8239 6.0102 6.0102 6.6003 6.6003 7.3591 7.3591 8.7465 8.7465 9.3049 9.3049 9.6080 9.6080 10.9496 10.9496 k = 0.0000 0.3096 0.3672 ( 4121 PWs) bands (ev): -14.1822 -14.1822 -14.1820 -14.1820 -14.1546 -14.1546 -14.1459 -14.1459 -13.1562 -13.1562 -13.1531 -13.1531 -13.1287 -13.1287 -13.1173 -13.1173 -13.1157 -13.1157 -13.1069 -13.1069 -5.1683 -5.1683 -4.7265 -4.7265 -0.0966 -0.0966 1.6075 1.6075 4.8950 4.8950 5.4655 5.4655 5.8484 5.8484 6.0359 6.0359 6.5826 6.5826 7.4203 7.4203 8.7789 8.7789 9.2353 9.2353 9.4928 9.4928 10.8372 10.8372 k = 0.0000 0.3231 0.3672 ( 4117 PWs) bands (ev): -14.1822 -14.1822 -14.1820 -14.1820 -14.1545 -14.1545 -14.1459 -14.1459 -13.1562 -13.1562 -13.1530 -13.1530 -13.1286 -13.1286 -13.1171 -13.1171 -13.1158 -13.1158 -13.1069 -13.1069 -5.1386 -5.1386 -4.7322 -4.7322 -0.1267 -0.1267 1.5477 1.5477 4.8978 4.8978 5.5141 5.5141 5.8742 5.8742 6.0600 6.0600 6.5722 6.5722 7.4798 7.4798 8.7945 8.7945 9.1886 9.1886 9.3855 9.3855 10.7240 10.7240 k = 0.0000 0.3365 0.3672 ( 4115 PWs) bands (ev): -14.1823 -14.1823 -14.1819 -14.1819 -14.1544 -14.1544 -14.1459 -14.1459 -13.1563 -13.1563 -13.1529 -13.1529 -13.1285 -13.1285 -13.1170 -13.1170 -13.1158 -13.1158 -13.1068 -13.1068 -5.1083 -5.1083 -4.7393 -4.7393 -0.1529 -0.1529 1.4892 1.4892 4.8926 4.8926 5.5640 5.5640 5.9011 5.9011 6.0815 6.0815 6.5698 6.5698 7.5362 7.5362 8.7852 8.7852 9.1718 9.1718 9.2887 9.2887 10.6107 10.6107 k = 0.0000 0.3500 0.3672 ( 4119 PWs) bands (ev): -14.1823 -14.1823 -14.1819 -14.1819 -14.1543 -14.1543 -14.1458 -14.1458 -13.1563 -13.1563 -13.1529 -13.1529 -13.1285 -13.1285 -13.1169 -13.1169 -13.1159 -13.1159 -13.1068 -13.1068 -5.0776 -5.0776 -4.7481 -4.7481 -0.1749 -0.1749 1.4322 1.4322 4.8792 4.8792 5.6149 5.6149 5.9288 5.9288 6.0999 6.0999 6.5762 6.5762 7.5879 7.5879 8.7523 8.7523 9.1684 9.1684 9.2198 9.2198 10.4982 10.4982 k = 0.0000 0.3634 0.3672 ( 4121 PWs) bands (ev): -14.1823 -14.1823 -14.1818 -14.1818 -14.1542 -14.1542 -14.1458 -14.1458 -13.1563 -13.1563 -13.1528 -13.1528 -13.1284 -13.1284 -13.1168 -13.1168 -13.1159 -13.1159 -13.1068 -13.1068 -5.0465 -5.0465 -4.7586 -4.7586 -0.1926 -0.1926 1.3772 1.3772 4.8578 4.8578 5.6667 5.6667 5.9570 5.9570 6.1145 6.1145 6.5918 6.5918 7.6329 7.6329 8.7068 8.7068 9.1111 9.1111 9.2375 9.2375 10.3872 10.3872 k = 0.0000 0.3769 0.3672 ( 4117 PWs) bands (ev): -14.1823 -14.1823 -14.1818 -14.1818 -14.1541 -14.1541 -14.1458 -14.1458 -13.1563 -13.1563 -13.1528 -13.1528 -13.1284 -13.1284 -13.1167 -13.1167 -13.1159 -13.1159 -13.1068 -13.1068 -5.0152 -5.0152 -4.7708 -4.7708 -0.2057 -0.2057 1.3241 1.3241 4.8286 4.8286 5.7189 5.7189 5.9850 5.9850 6.1249 6.1249 6.6166 6.6166 7.6681 7.6681 8.6597 8.6597 9.0497 9.0497 9.2835 9.2835 10.2791 10.2791 k = 0.0000 0.3904 0.3672 ( 4113 PWs) bands (ev): -14.1824 -14.1824 -14.1817 -14.1817 -14.1541 -14.1541 -14.1458 -14.1458 -13.1563 -13.1563 -13.1528 -13.1528 -13.1284 -13.1284 -13.1166 -13.1166 -13.1159 -13.1159 -13.1067 -13.1067 -4.9838 -4.9838 -4.7847 -4.7847 -0.2140 -0.2140 1.2734 1.2734 4.7924 4.7924 5.7713 5.7713 6.0119 6.0119 6.1317 6.1317 6.6503 6.6503 7.6902 7.6902 8.6196 8.6196 9.0008 9.0008 9.3350 9.3350 10.1759 10.1759 k = 0.0000 0.4038 0.3672 ( 4119 PWs) bands (ev): -14.1824 -14.1824 -14.1817 -14.1817 -14.1540 -14.1540 -14.1458 -14.1458 -13.1564 -13.1564 -13.1527 -13.1527 -13.1283 -13.1283 -13.1165 -13.1165 -13.1159 -13.1159 -13.1067 -13.1067 -4.9525 -4.9525 -4.8003 -4.8003 -0.2175 -0.2175 1.2252 1.2252 4.7498 4.7498 5.8231 5.8231 6.0350 6.0350 6.1369 6.1369 6.6923 6.6923 7.6958 7.6958 8.5923 8.5923 8.9662 8.9662 9.3847 9.3847 10.0813 10.0813 k = 0.0000 0.4173 0.3672 ( 4103 PWs) bands (ev): -14.1824 -14.1824 -14.1816 -14.1816 -14.1539 -14.1539 -14.1459 -14.1459 -13.1564 -13.1564 -13.1527 -13.1527 -13.1283 -13.1283 -13.1164 -13.1164 -13.1159 -13.1159 -13.1067 -13.1067 -4.9215 -4.9215 -4.8175 -4.8175 -0.2161 -0.2161 1.1797 1.1797 4.7019 4.7019 5.8737 5.8737 6.0494 6.0494 6.1455 6.1455 6.7419 6.7419 7.6828 7.6828 8.5815 8.5815 8.9467 8.9467 9.4239 9.4239 10.0018 10.0018 k = 0.0000 0.4307 0.3672 ( 4099 PWs) bands (ev): -14.1825 -14.1825 -14.1816 -14.1816 -14.1539 -14.1539 -14.1459 -14.1459 -13.1564 -13.1564 -13.1527 -13.1527 -13.1283 -13.1283 -13.1164 -13.1164 -13.1159 -13.1159 -13.1067 -13.1067 -4.8917 -4.8917 -4.8353 -4.8353 -0.2096 -0.2096 1.1371 1.1371 4.6493 4.6493 5.9217 5.9217 6.0505 6.0505 6.1627 6.1627 6.7983 6.7983 7.6516 7.6516 8.5879 8.5879 8.9423 8.9423 9.4408 9.4408 9.9486 9.9486 k = 0.0000 0.4307 0.3672 ( 4099 PWs) bands (ev): -14.1825 -14.1825 -14.1816 -14.1816 -14.1539 -14.1539 -14.1459 -14.1459 -13.1564 -13.1564 -13.1527 -13.1527 -13.1283 -13.1283 -13.1164 -13.1164 -13.1159 -13.1159 -13.1067 -13.1067 -4.8917 -4.8917 -4.8353 -4.8353 -0.2096 -0.2096 1.1371 1.1371 4.6493 4.6493 5.9217 5.9217 6.0505 6.0505 6.1627 6.1627 6.7983 6.7983 7.6516 7.6516 8.5879 8.5879 8.9423 8.9423 9.4408 9.4408 9.9486 9.9486 k = 0.0000 0.4353 0.3549 ( 4100 PWs) bands (ev): -14.1825 -14.1825 -14.1816 -14.1816 -14.1539 -14.1539 -14.1459 -14.1459 -13.1564 -13.1564 -13.1527 -13.1527 -13.1283 -13.1283 -13.1163 -13.1163 -13.1159 -13.1159 -13.1067 -13.1067 -4.8789 -4.8789 -4.8449 -4.8449 -0.2022 -0.2022 1.1207 1.1207 4.6309 4.6309 5.9321 5.9321 6.0469 6.0469 6.1535 6.1535 6.8323 6.8323 7.6376 7.6376 8.5900 8.5900 8.9420 8.9420 9.4613 9.4613 9.9397 9.9397 k = 0.0000 0.4398 0.3427 ( 4102 PWs) bands (ev): -14.1825 -14.1825 -14.1815 -14.1815 -14.1539 -14.1539 -14.1459 -14.1459 -13.1564 -13.1564 -13.1527 -13.1527 -13.1283 -13.1283 -13.1163 -13.1163 -13.1159 -13.1159 -13.1068 -13.1068 -4.8745 -4.8745 -4.8462 -4.8462 -0.1919 -0.1919 1.1015 1.1015 4.6198 4.6198 5.9294 5.9294 6.0472 6.0472 6.1331 6.1331 6.8762 6.8762 7.6207 7.6207 8.5911 8.5911 8.9426 8.9426 9.4948 9.4948 9.9366 9.9366 k = 0.0000 0.4443 0.3305 ( 4107 PWs) bands (ev): -14.1825 -14.1825 -14.1815 -14.1815 -14.1538 -14.1538 -14.1459 -14.1459 -13.1563 -13.1563 -13.1527 -13.1527 -13.1284 -13.1284 -13.1162 -13.1162 -13.1158 -13.1158 -13.1069 -13.1069 -4.8804 -4.8804 -4.8375 -4.8375 -0.1791 -0.1791 1.0797 1.0797 4.6163 4.6163 5.9124 5.9124 6.0469 6.0469 6.1118 6.1118 6.9255 6.9255 7.6019 7.6019 8.5922 8.5922 8.9455 8.9455 9.5294 9.5294 9.9469 9.9469 k = 0.0000 0.4488 0.3182 ( 4107 PWs) bands (ev): -14.1825 -14.1825 -14.1815 -14.1815 -14.1538 -14.1538 -14.1459 -14.1459 -13.1563 -13.1563 -13.1527 -13.1527 -13.1284 -13.1284 -13.1163 -13.1163 -13.1157 -13.1157 -13.1069 -13.1069 -4.8892 -4.8892 -4.8260 -4.8260 -0.1639 -0.1639 1.0556 1.0556 4.6203 4.6203 5.8809 5.8809 6.0356 6.0356 6.1042 6.1042 6.9764 6.9764 7.5825 7.5825 8.5948 8.5948 8.9519 8.9519 9.5516 9.5516 9.9793 9.9793 k = 0.0000 0.4533 0.3060 ( 4113 PWs) bands (ev): -14.1825 -14.1825 -14.1815 -14.1815 -14.1538 -14.1538 -14.1459 -14.1459 -13.1563 -13.1563 -13.1527 -13.1527 -13.1284 -13.1284 -13.1163 -13.1163 -13.1156 -13.1156 -13.1070 -13.1070 -4.8983 -4.8983 -4.8146 -4.8146 -0.1468 -0.1468 1.0296 1.0296 4.6317 4.6317 5.8351 5.8351 6.0159 6.0159 6.1102 6.1102 7.0261 7.0261 7.5631 7.5631 8.6006 8.6006 8.9621 8.9621 9.5533 9.5533 10.0376 10.0376 k = 0.0000 0.4578 0.2937 ( 4104 PWs) bands (ev): -14.1825 -14.1825 -14.1815 -14.1815 -14.1538 -14.1538 -14.1459 -14.1459 -13.1563 -13.1563 -13.1527 -13.1527 -13.1285 -13.1285 -13.1163 -13.1163 -13.1155 -13.1155 -13.1071 -13.1071 -4.9069 -4.9069 -4.8038 -4.8038 -0.1282 -0.1282 1.0021 1.0021 4.6506 4.6506 5.7773 5.7773 5.9970 5.9970 6.1209 6.1209 7.0726 7.0726 7.5444 7.5444 8.6110 8.6110 8.9760 8.9760 9.5354 9.5354 10.1153 10.1153 k = 0.0000 0.4623 0.2815 ( 4103 PWs) bands (ev): -14.1825 -14.1825 -14.1815 -14.1815 -14.1538 -14.1538 -14.1460 -14.1460 -13.1562 -13.1562 -13.1527 -13.1527 -13.1285 -13.1285 -13.1164 -13.1164 -13.1154 -13.1154 -13.1072 -13.1072 -4.9148 -4.9148 -4.7940 -4.7940 -0.1084 -0.1084 0.9738 0.9738 4.6765 4.6765 5.7107 5.7107 5.9813 5.9813 6.1324 6.1324 7.1147 7.1147 7.5268 7.5268 8.6271 8.6271 8.9928 8.9928 9.5033 9.5033 10.1929 10.1929 k = 0.0000 0.4668 0.2693 ( 4107 PWs) bands (ev): -14.1826 -14.1826 -14.1814 -14.1814 -14.1538 -14.1538 -14.1460 -14.1460 -13.1562 -13.1562 -13.1527 -13.1527 -13.1286 -13.1286 -13.1164 -13.1164 -13.1152 -13.1152 -13.1072 -13.1072 -4.9219 -4.9219 -4.7853 -4.7853 -0.0880 -0.0880 0.9454 0.9454 4.7092 4.7092 5.6384 5.6384 5.9684 5.9684 6.1432 6.1432 7.1517 7.1517 7.5108 7.5108 8.6494 8.6494 9.0114 9.0114 9.4619 9.4619 10.2155 10.2155 k = 0.0000 0.4713 0.2570 ( 4110 PWs) bands (ev): -14.1826 -14.1826 -14.1814 -14.1814 -14.1538 -14.1538 -14.1460 -14.1460 -13.1562 -13.1562 -13.1527 -13.1527 -13.1286 -13.1286 -13.1164 -13.1164 -13.1151 -13.1151 -13.1073 -13.1073 -4.9281 -4.9281 -4.7776 -4.7776 -0.0678 -0.0678 0.9177 0.9177 4.7484 4.7484 5.5627 5.5627 5.9580 5.9580 6.1529 6.1529 7.1832 7.1832 7.4964 7.4964 8.6779 8.6779 9.0306 9.0306 9.4148 9.4148 10.1914 10.1914 k = 0.0000 0.4758 0.2448 ( 4112 PWs) bands (ev): -14.1826 -14.1826 -14.1814 -14.1814 -14.1538 -14.1538 -14.1460 -14.1460 -13.1561 -13.1561 -13.1527 -13.1527 -13.1286 -13.1286 -13.1164 -13.1164 -13.1150 -13.1150 -13.1074 -13.1074 -4.9334 -4.9334 -4.7711 -4.7711 -0.0484 -0.0484 0.8916 0.8916 4.7936 4.7936 5.4852 5.4852 5.9495 5.9495 6.1613 6.1613 7.2092 7.2092 7.4840 7.4840 8.7121 8.7121 9.0488 9.0488 9.3651 9.3651 10.1601 10.1601 k = 0.0000 0.4803 0.2326 ( 4115 PWs) bands (ev): -14.1826 -14.1826 -14.1814 -14.1814 -14.1537 -14.1537 -14.1460 -14.1460 -13.1561 -13.1561 -13.1528 -13.1528 -13.1287 -13.1287 -13.1164 -13.1164 -13.1149 -13.1149 -13.1075 -13.1075 -4.9378 -4.9378 -4.7658 -4.7658 -0.0308 -0.0308 0.8683 0.8683 4.8442 4.8442 5.4074 5.4074 5.9428 5.9428 6.1681 6.1681 7.2299 7.2299 7.4737 7.4737 8.7509 8.7509 9.0636 9.0636 9.3158 9.3158 10.1301 10.1301 k = 0.0000 0.4849 0.2203 ( 4118 PWs) bands (ev): -14.1826 -14.1826 -14.1814 -14.1814 -14.1537 -14.1537 -14.1460 -14.1460 -13.1561 -13.1561 -13.1528 -13.1528 -13.1287 -13.1287 -13.1165 -13.1165 -13.1148 -13.1148 -13.1075 -13.1075 -4.9412 -4.9412 -4.7616 -4.7616 -0.0157 -0.0157 0.8486 0.8486 4.8996 4.8996 5.3303 5.3303 5.9376 5.9376 6.1735 6.1735 7.2455 7.2455 7.4655 7.4655 8.7923 8.7923 9.0721 9.0721 9.2709 9.2709 10.1043 10.1043 k = 0.0000 0.4894 0.2081 ( 4112 PWs) bands (ev): -14.1826 -14.1826 -14.1814 -14.1814 -14.1537 -14.1537 -14.1460 -14.1460 -13.1561 -13.1561 -13.1528 -13.1528 -13.1287 -13.1287 -13.1165 -13.1165 -13.1147 -13.1147 -13.1076 -13.1076 -4.9437 -4.9437 -4.7586 -4.7586 -0.0042 -0.0042 0.8336 0.8336 4.9587 4.9587 5.2556 5.2556 5.9340 5.9340 6.1773 6.1773 7.2564 7.2564 7.4596 7.4596 8.8331 8.8331 9.0708 9.0708 9.2362 9.2362 10.0845 10.0845 k = 0.0000 0.4939 0.1958 ( 4109 PWs) bands (ev): -14.1826 -14.1826 -14.1814 -14.1814 -14.1537 -14.1537 -14.1460 -14.1460 -13.1561 -13.1561 -13.1528 -13.1528 -13.1287 -13.1287 -13.1165 -13.1165 -13.1147 -13.1147 -13.1076 -13.1076 -4.9452 -4.9452 -4.7568 -4.7568 0.0031 0.0031 0.8243 0.8243 5.0182 5.0182 5.1867 5.1867 5.9318 5.9318 6.1796 6.1796 7.2629 7.2629 7.4560 7.4560 8.8666 8.8666 9.0607 9.0607 9.2162 9.2162 10.0720 10.0720 k = 0.0000 0.4984 0.1836 ( 4102 PWs) bands (ev): -14.1826 -14.1826 -14.1814 -14.1814 -14.1537 -14.1537 -14.1460 -14.1460 -13.1561 -13.1561 -13.1528 -13.1528 -13.1287 -13.1287 -13.1165 -13.1165 -13.1146 -13.1146 -13.1076 -13.1076 -4.9457 -4.9457 -4.7562 -4.7562 0.0056 0.0056 0.8211 0.8211 5.0554 5.0554 5.1463 5.1463 5.9311 5.9311 6.1803 6.1803 7.2650 7.2650 7.4548 7.4548 8.8806 8.8806 9.0539 9.0539 9.2102 9.2102 10.0678 10.0678 k = 0.0000 0.4984 0.1836 ( 4102 PWs) bands (ev): -14.1826 -14.1826 -14.1814 -14.1814 -14.1537 -14.1537 -14.1460 -14.1460 -13.1561 -13.1561 -13.1528 -13.1528 -13.1287 -13.1287 -13.1165 -13.1165 -13.1146 -13.1146 -13.1076 -13.1076 -4.9457 -4.9457 -4.7562 -4.7562 0.0056 0.0056 0.8211 0.8211 5.0554 5.0554 5.1463 5.1463 5.9311 5.9311 6.1803 6.1803 7.2650 7.2650 7.4548 7.4548 8.8806 8.8806 9.0539 9.0539 9.2102 9.2102 10.0678 10.0678 k = 0.0135 0.4984 0.1836 ( 4102 PWs) bands (ev): -14.1826 -14.1826 -14.1814 -14.1814 -14.1537 -14.1537 -14.1460 -14.1460 -13.1561 -13.1561 -13.1528 -13.1528 -13.1287 -13.1287 -13.1165 -13.1165 -13.1146 -13.1146 -13.1076 -13.1076 -4.9451 -4.9451 -4.7558 -4.7558 0.0069 0.0069 0.8223 0.8223 5.0520 5.0520 5.1460 5.1460 5.9175 5.9175 6.1737 6.1737 7.2691 7.2691 7.4460 7.4460 8.8668 8.8668 9.0456 9.0456 9.2558 9.2558 10.0714 10.0714 k = 0.0270 0.4984 0.1836 ( 4104 PWs) bands (ev): -14.1826 -14.1826 -14.1814 -14.1814 -14.1537 -14.1537 -14.1460 -14.1460 -13.1561 -13.1561 -13.1528 -13.1528 -13.1287 -13.1287 -13.1165 -13.1165 -13.1147 -13.1147 -13.1076 -13.1076 -4.9435 -4.9435 -4.7546 -4.7546 0.0108 0.0108 0.8258 0.8258 5.0416 5.0416 5.1453 5.1453 5.8782 5.8782 6.1545 6.1545 7.2796 7.2796 7.4188 7.4188 8.8420 8.8420 9.0377 9.0377 9.3599 9.3599 10.0816 10.0816 k = 0.0405 0.4984 0.1836 ( 4110 PWs) bands (ev): -14.1826 -14.1826 -14.1814 -14.1814 -14.1537 -14.1537 -14.1461 -14.1461 -13.1561 -13.1561 -13.1528 -13.1528 -13.1287 -13.1287 -13.1164 -13.1164 -13.1147 -13.1147 -13.1076 -13.1076 -4.9408 -4.9408 -4.7526 -4.7526 0.0173 0.0173 0.8317 0.8317 5.0240 5.0240 5.1440 5.1440 5.8170 5.8170 6.1245 6.1245 7.2909 7.2909 7.3722 7.3722 8.8314 8.8314 9.0398 9.0398 9.4913 9.4913 10.0966 10.0966 k = 0.0541 0.4984 0.1836 ( 4108 PWs) bands (ev): -14.1826 -14.1826 -14.1814 -14.1814 -14.1537 -14.1537 -14.1461 -14.1461 -13.1562 -13.1562 -13.1529 -13.1529 -13.1287 -13.1287 -13.1164 -13.1164 -13.1147 -13.1147 -13.1076 -13.1076 -4.9371 -4.9371 -4.7498 -4.7498 0.0264 0.0264 0.8400 0.8400 4.9986 4.9986 5.1419 5.1419 5.7387 5.7387 6.0869 6.0869 7.2837 7.2837 7.3190 7.3190 8.8470 8.8470 9.0540 9.0540 9.6379 9.6379 10.1145 10.1145 k = 0.0676 0.4984 0.1836 ( 4108 PWs) bands (ev): -14.1826 -14.1826 -14.1814 -14.1814 -14.1536 -14.1536 -14.1461 -14.1461 -13.1562 -13.1562 -13.1529 -13.1529 -13.1287 -13.1287 -13.1164 -13.1164 -13.1147 -13.1147 -13.1075 -13.1075 -4.9324 -4.9324 -4.7463 -4.7463 0.0381 0.0381 0.8506 0.8506 4.9648 4.9648 5.1387 5.1387 5.6477 5.6477 6.0449 6.0449 7.2059 7.2059 7.3072 7.3072 8.8913 8.8913 9.0837 9.0837 9.7933 9.7933 10.1341 10.1341 k = 0.0811 0.4984 0.1836 ( 4112 PWs) bands (ev): -14.1827 -14.1827 -14.1814 -14.1814 -14.1536 -14.1536 -14.1461 -14.1461 -13.1563 -13.1563 -13.1529 -13.1529 -13.1287 -13.1287 -13.1164 -13.1164 -13.1146 -13.1146 -13.1075 -13.1075 -4.9266 -4.9266 -4.7420 -4.7420 0.0523 0.0523 0.8635 0.8635 4.9221 4.9221 5.1339 5.1339 5.5482 5.5482 6.0018 6.0018 7.1013 7.1013 7.2925 7.2925 8.9615 8.9615 9.1314 9.1314 9.9522 9.9522 10.1562 10.1562 k = 0.0946 0.4984 0.1836 ( 4102 PWs) bands (ev): -14.1827 -14.1827 -14.1815 -14.1815 -14.1535 -14.1535 -14.1461 -14.1461 -13.1563 -13.1563 -13.1530 -13.1530 -13.1287 -13.1287 -13.1164 -13.1164 -13.1146 -13.1146 -13.1075 -13.1075 -4.9199 -4.9199 -4.7370 -4.7370 0.0691 0.0691 0.8787 0.8787 4.8701 4.8701 5.1266 5.1266 5.4437 5.4437 5.9605 5.9605 6.9833 6.9833 7.2641 7.2641 9.0535 9.0535 9.1983 9.1983 10.0973 10.0973 10.1951 10.1951 k = 0.1081 0.4984 0.1836 ( 4106 PWs) bands (ev): -14.1827 -14.1827 -14.1815 -14.1815 -14.1535 -14.1535 -14.1462 -14.1462 -13.1564 -13.1564 -13.1531 -13.1531 -13.1287 -13.1287 -13.1165 -13.1165 -13.1145 -13.1145 -13.1074 -13.1074 -4.9122 -4.9122 -4.7314 -4.7314 0.0885 0.0885 0.8961 0.8961 4.8090 4.8090 5.1145 5.1145 5.3385 5.3385 5.9227 5.9227 6.8563 6.8563 7.2215 7.2215 9.1626 9.1626 9.2837 9.2837 10.1616 10.1616 10.3163 10.3163 k = 0.1216 0.4984 0.1836 ( 4104 PWs) bands (ev): -14.1827 -14.1827 -14.1815 -14.1815 -14.1534 -14.1534 -14.1462 -14.1462 -13.1565 -13.1565 -13.1532 -13.1532 -13.1287 -13.1287 -13.1166 -13.1166 -13.1144 -13.1144 -13.1074 -13.1074 -4.9036 -4.9036 -4.7251 -4.7251 0.1104 0.1104 0.9158 0.9158 4.7393 4.7393 5.0904 5.0904 5.2411 5.2411 5.8894 5.8894 6.7238 6.7238 7.1666 7.1666 9.2847 9.2847 9.3857 9.3857 10.1850 10.1850 10.4786 10.4786 k = 0.1351 0.4984 0.1836 ( 4104 PWs) bands (ev): -14.1828 -14.1828 -14.1816 -14.1816 -14.1533 -14.1533 -14.1462 -14.1462 -13.1566 -13.1566 -13.1532 -13.1532 -13.1287 -13.1287 -13.1167 -13.1167 -13.1142 -13.1142 -13.1073 -13.1073 -4.8941 -4.8941 -4.7183 -4.7183 0.1349 0.1349 0.9376 0.9376 4.6617 4.6617 5.0353 5.0353 5.1716 5.1716 5.8608 5.8608 6.5887 6.5887 7.1019 7.1019 9.4162 9.4162 9.5018 9.5018 10.2038 10.2038 10.6451 10.6451 k = 0.1486 0.4984 0.1836 ( 4108 PWs) bands (ev): -14.1828 -14.1828 -14.1816 -14.1816 -14.1532 -14.1532 -14.1463 -14.1463 -13.1567 -13.1567 -13.1533 -13.1533 -13.1287 -13.1287 -13.1169 -13.1169 -13.1140 -13.1140 -13.1073 -13.1073 -4.8838 -4.8838 -4.7109 -4.7109 0.1618 0.1618 0.9616 0.9616 4.5775 4.5775 4.9438 4.9438 5.1359 5.1359 5.8361 5.8361 6.4534 6.4534 7.0303 7.0303 9.5532 9.5532 9.6295 9.6295 10.2232 10.2232 10.8099 10.8099 k = 0.1622 0.4984 0.1836 ( 4108 PWs) bands (ev): -14.1828 -14.1828 -14.1817 -14.1817 -14.1531 -14.1531 -14.1463 -14.1463 -13.1568 -13.1568 -13.1535 -13.1535 -13.1286 -13.1286 -13.1170 -13.1170 -13.1138 -13.1138 -13.1072 -13.1072 -4.8728 -4.8728 -4.7030 -4.7030 0.1912 0.1912 0.9877 0.9877 4.4879 4.4879 4.8376 4.8376 5.1126 5.1126 5.8133 5.8133 6.3209 6.3209 6.9544 6.9544 9.6911 9.6911 9.7665 9.7665 10.2470 10.2470 10.9699 10.9699 k = 0.1757 0.4984 0.1836 ( 4106 PWs) bands (ev): -14.1829 -14.1829 -14.1817 -14.1817 -14.1530 -14.1530 -14.1464 -14.1464 -13.1569 -13.1569 -13.1536 -13.1536 -13.1286 -13.1286 -13.1173 -13.1173 -13.1136 -13.1136 -13.1071 -13.1071 -4.8611 -4.8611 -4.6948 -4.6948 0.2231 0.2231 1.0158 1.0158 4.3942 4.3942 4.7277 4.7277 5.0908 5.0908 5.7889 5.7889 6.1951 6.1951 6.8767 6.8767 9.8228 9.8228 9.9114 9.9114 10.2803 10.2803 11.1217 11.1217 k = 0.1892 0.4984 0.1836 ( 4110 PWs) bands (ev): -14.1829 -14.1829 -14.1818 -14.1818 -14.1529 -14.1529 -14.1464 -14.1464 -13.1570 -13.1570 -13.1537 -13.1537 -13.1285 -13.1285 -13.1175 -13.1175 -13.1133 -13.1133 -13.1071 -13.1071 -4.8487 -4.8487 -4.6861 -4.6861 0.2573 0.2573 1.0457 1.0457 4.2975 4.2975 4.6177 4.6177 5.0671 5.0671 5.7558 5.7558 6.0836 6.0836 6.7993 6.7993 9.9380 9.9380 10.0626 10.0626 10.3321 10.3321 11.2607 11.2607 k = 0.2027 0.4984 0.1836 ( 4108 PWs) bands (ev): -14.1829 -14.1829 -14.1818 -14.1818 -14.1528 -14.1528 -14.1465 -14.1465 -13.1571 -13.1571 -13.1538 -13.1538 -13.1285 -13.1285 -13.1178 -13.1178 -13.1130 -13.1130 -13.1070 -13.1070 -4.8357 -4.8357 -4.6772 -4.6772 0.2940 0.2940 1.0775 1.0775 4.1989 4.1989 4.5090 4.5090 5.0399 5.0399 5.7022 5.7022 5.9981 5.9981 6.7239 6.7239 10.0252 10.0252 10.2182 10.2182 10.4132 10.4132 11.3808 11.3808 k = 0.2162 0.4984 0.1836 ( 4112 PWs) bands (ev): -14.1830 -14.1830 -14.1819 -14.1819 -14.1527 -14.1527 -14.1465 -14.1465 -13.1572 -13.1572 -13.1540 -13.1540 -13.1284 -13.1284 -13.1180 -13.1180 -13.1127 -13.1127 -13.1069 -13.1069 -4.8222 -4.8222 -4.6681 -4.6681 0.3330 0.3330 1.1110 1.1110 4.0993 4.0993 4.4022 4.4022 5.0083 5.0083 5.6200 5.6200 5.9466 5.9466 6.6520 6.6520 10.0819 10.0819 10.3759 10.3759 10.5256 10.5256 11.4747 11.4747 k = 0.2297 0.4984 0.1836 ( 4112 PWs) bands (ev): -14.1830 -14.1830 -14.1819 -14.1819 -14.1525 -14.1525 -14.1466 -14.1466 -13.1573 -13.1573 -13.1542 -13.1542 -13.1283 -13.1283 -13.1183 -13.1183 -13.1124 -13.1124 -13.1068 -13.1068 -4.8083 -4.8083 -4.6589 -4.6589 0.3742 0.3742 1.1461 1.1461 3.9994 3.9994 4.2980 4.2980 4.9719 4.9719 5.5161 5.5161 5.9223 5.9223 6.5849 6.5849 10.1168 10.1168 10.5339 10.5339 10.6601 10.6601 11.5367 11.5367 k = 0.2432 0.4984 0.1836 ( 4116 PWs) bands (ev): -14.1831 -14.1831 -14.1820 -14.1820 -14.1524 -14.1524 -14.1467 -14.1467 -13.1574 -13.1574 -13.1543 -13.1543 -13.1283 -13.1283 -13.1186 -13.1186 -13.1121 -13.1121 -13.1067 -13.1067 -4.7940 -4.7940 -4.6496 -4.6496 0.4178 0.4178 1.1826 1.1826 3.9000 3.9000 4.1966 4.1966 4.9303 4.9303 5.4023 5.4023 5.9137 5.9137 6.5235 6.5235 10.1393 10.1393 10.6900 10.6900 10.8064 10.8064 11.5667 11.5667 k = 0.2568 0.4984 0.1836 ( 4112 PWs) bands (ev): -14.1831 -14.1831 -14.1821 -14.1821 -14.1522 -14.1522 -14.1468 -14.1468 -13.1575 -13.1575 -13.1545 -13.1545 -13.1282 -13.1282 -13.1190 -13.1190 -13.1118 -13.1118 -13.1067 -13.1067 -4.7795 -4.7795 -4.6404 -4.6404 0.4634 0.4634 1.2203 1.2203 3.8017 3.8017 4.0984 4.0984 4.8835 4.8835 5.2854 5.2854 5.9136 5.9136 6.4682 6.4682 10.1551 10.1551 10.8414 10.8414 10.9578 10.9578 11.5718 11.5718 k = 0.2703 0.4984 0.1836 ( 4112 PWs) bands (ev): -14.1831 -14.1831 -14.1822 -14.1822 -14.1521 -14.1521 -14.1469 -14.1469 -13.1575 -13.1575 -13.1547 -13.1547 -13.1281 -13.1281 -13.1193 -13.1193 -13.1114 -13.1114 -13.1066 -13.1066 -4.7647 -4.7647 -4.6312 -4.6312 0.5112 0.5112 1.2589 1.2589 3.7050 3.7050 4.0033 4.0033 4.8317 4.8317 5.1691 5.1691 5.9187 5.9187 6.4193 6.4193 10.1674 10.1674 10.9831 10.9831 11.1102 11.1102 11.5639 11.5639 k = 0.2838 0.4984 0.1836 ( 4112 PWs) bands (ev): -14.1832 -14.1832 -14.1822 -14.1822 -14.1519 -14.1519 -14.1469 -14.1469 -13.1576 -13.1576 -13.1549 -13.1549 -13.1279 -13.1279 -13.1196 -13.1196 -13.1111 -13.1111 -13.1065 -13.1065 -4.7499 -4.7499 -4.6223 -4.6223 0.5610 0.5610 1.2983 1.2983 3.6105 3.6105 3.9117 3.9117 4.7753 4.7753 5.0552 5.0552 5.9270 5.9270 6.3768 6.3768 10.1777 10.1777 11.1041 11.1041 11.2607 11.2607 11.5600 11.5600 k = 0.2973 0.4984 0.1836 ( 4114 PWs) bands (ev): -14.1832 -14.1832 -14.1823 -14.1823 -14.1518 -14.1518 -14.1470 -14.1470 -13.1577 -13.1577 -13.1551 -13.1551 -13.1278 -13.1278 -13.1200 -13.1200 -13.1108 -13.1108 -13.1064 -13.1064 -4.7350 -4.7350 -4.6137 -4.6137 0.6128 0.6128 1.3379 1.3379 3.5185 3.5185 3.8236 3.8236 4.7151 4.7151 4.9449 4.9449 5.9376 5.9376 6.3404 6.3404 10.1871 10.1871 11.1834 11.1834 11.4076 11.4076 11.5855 11.5855 k = 0.3108 0.4984 0.1836 ( 4116 PWs) bands (ev): -14.1832 -14.1832 -14.1824 -14.1824 -14.1516 -14.1516 -14.1471 -14.1471 -13.1578 -13.1578 -13.1552 -13.1552 -13.1277 -13.1277 -13.1203 -13.1203 -13.1104 -13.1104 -13.1064 -13.1064 -4.7203 -4.7203 -4.6054 -4.6054 0.6664 0.6664 1.3775 1.3775 3.4297 3.4297 3.7390 3.7390 4.6519 4.6519 4.8390 4.8390 5.9499 5.9499 6.3096 6.3096 10.1962 10.1962 11.2046 11.2046 11.5500 11.5500 11.6583 11.6583 k = 0.3243 0.4984 0.1836 ( 4122 PWs) bands (ev): -14.1833 -14.1833 -14.1824 -14.1824 -14.1514 -14.1514 -14.1473 -14.1473 -13.1578 -13.1578 -13.1554 -13.1554 -13.1275 -13.1275 -13.1206 -13.1206 -13.1101 -13.1101 -13.1063 -13.1063 -4.7057 -4.7057 -4.5976 -4.5976 0.7216 0.7216 1.4165 1.4165 3.3445 3.3445 3.6580 3.6580 4.5867 4.5867 4.7381 4.7381 5.9633 5.9633 6.2838 6.2838 10.2056 10.2056 11.1821 11.1821 11.6881 11.6881 11.7639 11.7639 k = 0.3378 0.4984 0.1836 ( 4130 PWs) bands (ev): -14.1833 -14.1833 -14.1825 -14.1825 -14.1513 -14.1513 -14.1474 -14.1474 -13.1579 -13.1579 -13.1556 -13.1556 -13.1274 -13.1274 -13.1210 -13.1210 -13.1098 -13.1098 -13.1063 -13.1063 -4.6914 -4.6914 -4.5903 -4.5903 0.7785 0.7785 1.4542 1.4542 3.2636 3.2636 3.5804 3.5804 4.5205 4.5205 4.6426 4.6426 5.9775 5.9775 6.2623 6.2623 10.2155 10.2155 11.1378 11.1378 11.8216 11.8216 11.8803 11.8803 k = 0.3514 0.4984 0.1836 ( 4128 PWs) bands (ev): -14.1833 -14.1833 -14.1826 -14.1826 -14.1511 -14.1511 -14.1475 -14.1475 -13.1579 -13.1579 -13.1558 -13.1558 -13.1272 -13.1272 -13.1213 -13.1213 -13.1095 -13.1095 -13.1062 -13.1062 -4.6774 -4.6774 -4.5837 -4.5837 0.8367 0.8367 1.4900 1.4900 3.1876 3.1876 3.5064 3.5064 4.4544 4.4544 4.5530 4.5530 5.9922 5.9922 6.2445 6.2445 10.2265 10.2265 11.0835 11.0835 11.9493 11.9493 11.9959 11.9959 k = 0.3649 0.4984 0.1836 ( 4128 PWs) bands (ev): -14.1833 -14.1833 -14.1827 -14.1827 -14.1509 -14.1509 -14.1476 -14.1476 -13.1580 -13.1580 -13.1560 -13.1560 -13.1271 -13.1271 -13.1217 -13.1217 -13.1092 -13.1092 -13.1062 -13.1062 -4.6638 -4.6638 -4.5777 -4.5777 0.8961 0.8961 1.5229 1.5229 3.1174 3.1174 3.4357 3.4357 4.3896 4.3896 4.4696 4.4696 6.0072 6.0072 6.2297 6.2297 10.2389 10.2389 11.0246 11.0246 12.0698 12.0698 12.1056 12.1056 k = 0.3784 0.4984 0.1836 ( 4126 PWs) bands (ev): -14.1833 -14.1833 -14.1827 -14.1827 -14.1507 -14.1507 -14.1477 -14.1477 -13.1580 -13.1580 -13.1562 -13.1562 -13.1269 -13.1269 -13.1220 -13.1220 -13.1089 -13.1089 -13.1062 -13.1062 -4.6508 -4.6508 -4.5726 -4.5726 0.9565 0.9565 1.5518 1.5518 3.0540 3.0540 3.3684 3.3684 4.3272 4.3272 4.3927 4.3927 6.0222 6.0222 6.2172 6.2172 10.2528 10.2528 10.9640 10.9640 12.1813 12.1813 12.2074 12.2074 k = 0.3919 0.4984 0.1836 ( 4128 PWs) bands (ev): -14.1833 -14.1833 -14.1828 -14.1828 -14.1506 -14.1506 -14.1479 -14.1479 -13.1580 -13.1580 -13.1564 -13.1564 -13.1267 -13.1267 -13.1223 -13.1223 -13.1086 -13.1086 -13.1062 -13.1062 -4.6384 -4.6384 -4.5683 -4.5683 1.0176 1.0176 1.5756 1.5756 2.9982 2.9982 3.3042 3.3042 4.2685 4.2685 4.3225 4.3225 6.0372 6.0372 6.2065 6.2065 10.2686 10.2686 10.9032 10.9032 12.2821 12.2821 12.3006 12.3006 k = 0.4054 0.4984 0.1836 ( 4126 PWs) bands (ev): -14.1833 -14.1833 -14.1829 -14.1829 -14.1504 -14.1504 -14.1480 -14.1480 -13.1580 -13.1580 -13.1566 -13.1566 -13.1265 -13.1265 -13.1227 -13.1227 -13.1083 -13.1083 -13.1062 -13.1062 -4.6267 -4.6267 -4.5649 -4.5649 1.0790 1.0790 1.5930 1.5930 2.9513 2.9513 3.2432 3.2432 4.2144 4.2144 4.2592 4.2592 6.0518 6.0518 6.1972 6.1972 10.2866 10.2866 10.8434 10.8434 12.3698 12.3698 12.3857 12.3857 k = 0.4189 0.4984 0.1836 ( 4128 PWs) bands (ev): -14.1833 -14.1833 -14.1829 -14.1829 -14.1502 -14.1502 -14.1482 -14.1482 -13.1580 -13.1580 -13.1567 -13.1567 -13.1263 -13.1263 -13.1230 -13.1230 -13.1081 -13.1081 -13.1063 -13.1063 -4.6158 -4.6158 -4.5624 -4.5624 1.1405 1.1405 1.6028 1.6028 2.9144 2.9144 3.1853 3.1853 4.1661 4.1661 4.2032 4.2032 6.0661 6.0661 6.1887 6.1887 10.3071 10.3071 10.7851 10.7851 12.4441 12.4441 12.4622 12.4622 k = 0.4324 0.4984 0.1836 ( 4124 PWs) bands (ev): -14.1833 -14.1833 -14.1830 -14.1830 -14.1500 -14.1500 -14.1483 -14.1483 -13.1579 -13.1579 -13.1569 -13.1569 -13.1260 -13.1260 -13.1233 -13.1233 -13.1078 -13.1078 -13.1063 -13.1063 -4.6057 -4.6057 -4.5610 -4.5610 1.2015 1.2015 1.6039 1.6039 2.8881 2.8881 3.1306 3.1306 4.1243 4.1243 4.1545 4.1545 6.0798 6.0798 6.1806 6.1806 10.3301 10.3301 10.7289 10.7289 12.5065 12.5065 12.5276 12.5276 k = 0.4459 0.4984 0.1836 ( 4124 PWs) bands (ev): -14.1833 -14.1833 -14.1830 -14.1830 -14.1498 -14.1498 -14.1485 -14.1485 -13.1579 -13.1579 -13.1571 -13.1571 -13.1258 -13.1258 -13.1236 -13.1236 -13.1076 -13.1076 -13.1064 -13.1064 -4.5966 -4.5966 -4.5606 -4.5606 1.2614 1.2614 1.5957 1.5957 2.8732 2.8732 3.0793 3.0793 4.0897 4.0897 4.1137 4.1137 6.0929 6.0929 6.1727 6.1727 10.3559 10.3559 10.6752 10.6752 12.5582 12.5582 12.5803 12.5803 k = 0.4595 0.4984 0.1836 ( 4124 PWs) bands (ev): -14.1833 -14.1833 -14.1831 -14.1831 -14.1497 -14.1497 -14.1486 -14.1486 -13.1578 -13.1578 -13.1572 -13.1572 -13.1256 -13.1256 -13.1239 -13.1239 -13.1074 -13.1074 -13.1065 -13.1065 -4.5883 -4.5883 -4.5612 -4.5612 1.3196 1.3196 1.5782 1.5782 2.8694 2.8694 3.0317 3.0317 4.0629 4.0629 4.0808 4.0808 6.1053 6.1053 6.1647 6.1647 10.3847 10.3847 10.6243 10.6243 12.5997 12.5997 12.6199 12.6199 k = 0.4730 0.4984 0.1836 ( 4128 PWs) bands (ev): -14.1833 -14.1833 -14.1831 -14.1831 -14.1495 -14.1495 -14.1488 -14.1488 -13.1578 -13.1578 -13.1573 -13.1573 -13.1253 -13.1253 -13.1242 -13.1242 -13.1072 -13.1072 -13.1066 -13.1066 -4.5811 -4.5811 -4.5630 -4.5630 1.3753 1.3753 1.5516 1.5516 2.8763 2.8763 2.9883 2.9883 4.0444 4.0444 4.0563 4.0563 6.1170 6.1170 6.1564 6.1564 10.4166 10.4166 10.5764 10.5764 12.6309 12.6309 12.6463 12.6463 k = 0.4865 0.4984 0.1836 ( 4126 PWs) bands (ev): -14.1832 -14.1832 -14.1832 -14.1832 -14.1493 -14.1493 -14.1490 -14.1490 -13.1577 -13.1577 -13.1575 -13.1575 -13.1250 -13.1250 -13.1245 -13.1245 -13.1070 -13.1070 -13.1067 -13.1067 -4.5750 -4.5750 -4.5659 -4.5659 1.4274 1.4274 1.5168 1.5168 2.8928 2.8928 2.9501 2.9501 4.0343 4.0343 4.0403 4.0403 6.1279 6.1279 6.1475 6.1475 10.4517 10.4517 10.5316 10.5316 12.6517 12.6517 12.6600 12.6600 k = 0.5000 0.4984 0.1836 ( 4132 PWs) bands (ev): -14.1832 -14.1832 -14.1832 -14.1832 -14.1491 -14.1491 -14.1491 -14.1491 -13.1576 -13.1576 -13.1576 -13.1576 -13.1248 -13.1248 -13.1248 -13.1248 -13.1068 -13.1068 -13.1068 -13.1068 -4.5699 -4.5699 -4.5699 -4.5699 1.4750 1.4750 1.4750 1.4750 2.9178 2.9178 2.9178 2.9178 4.0330 4.0330 4.0330 4.0330 6.1381 6.1381 6.1381 6.1381 10.4901 10.4901 10.4901 10.4901 12.6616 12.6616 12.6616 12.6616 k = 0.5000 0.4984 0.1836 ( 4132 PWs) bands (ev): -14.1832 -14.1832 -14.1832 -14.1832 -14.1491 -14.1491 -14.1491 -14.1491 -13.1576 -13.1576 -13.1576 -13.1576 -13.1248 -13.1248 -13.1248 -13.1248 -13.1068 -13.1068 -13.1068 -13.1068 -4.5699 -4.5699 -4.5699 -4.5699 1.4750 1.4750 1.4750 1.4750 2.9178 2.9178 2.9178 2.9178 4.0330 4.0330 4.0330 4.0330 6.1381 6.1381 6.1381 6.1381 10.4901 10.4901 10.4901 10.4901 12.6616 12.6616 12.6616 12.6616 k = 0.5000 0.5029 0.1714 ( 4130 PWs) bands (ev): -14.1833 -14.1833 -14.1832 -14.1832 -14.1492 -14.1492 -14.1491 -14.1491 -13.1577 -13.1577 -13.1575 -13.1575 -13.1250 -13.1250 -13.1245 -13.1245 -13.1071 -13.1071 -13.1066 -13.1066 -4.5699 -4.5699 -4.5699 -4.5699 1.4732 1.4732 1.4750 1.4750 2.9151 2.9151 2.9160 2.9160 4.0358 4.0358 4.0416 4.0416 6.1341 6.1341 6.1390 6.1390 10.4840 10.4840 10.4983 10.4983 12.6582 12.6582 12.6654 12.6654 k = 0.5000 0.5074 0.1591 ( 4130 PWs) bands (ev): -14.1833 -14.1833 -14.1831 -14.1831 -14.1492 -14.1492 -14.1490 -14.1490 -13.1577 -13.1577 -13.1574 -13.1574 -13.1252 -13.1252 -13.1243 -13.1243 -13.1074 -13.1074 -13.1063 -13.1063 -4.5700 -4.5700 -4.5699 -4.5699 1.4695 1.4695 1.4731 1.4731 2.9081 2.9081 2.9097 2.9097 4.0500 4.0500 4.0615 4.0615 6.1273 6.1273 6.1369 6.1369 10.4801 10.4801 10.5086 10.5086 12.6550 12.6550 12.6696 12.6696 k = 0.5000 0.5119 0.1469 ( 4136 PWs) bands (ev): -14.1833 -14.1833 -14.1831 -14.1831 -14.1493 -14.1493 -14.1490 -14.1490 -13.1578 -13.1578 -13.1573 -13.1573 -13.1254 -13.1254 -13.1241 -13.1241 -13.1078 -13.1078 -13.1060 -13.1060 -4.5701 -4.5701 -4.5700 -4.5700 1.4641 1.4641 1.4693 1.4693 2.8976 2.8976 2.8998 2.8998 4.0745 4.0745 4.0916 4.0916 6.1176 6.1176 6.1321 6.1321 10.4779 10.4779 10.5206 10.5206 12.6524 12.6524 12.6744 12.6744 k = 0.5000 0.5164 0.1346 ( 4144 PWs) bands (ev): -14.1834 -14.1834 -14.1830 -14.1830 -14.1493 -14.1493 -14.1489 -14.1489 -13.1579 -13.1579 -13.1572 -13.1572 -13.1256 -13.1256 -13.1238 -13.1238 -13.1081 -13.1081 -13.1058 -13.1058 -4.5703 -4.5703 -4.5702 -4.5702 1.4568 1.4568 1.4636 1.4636 2.8846 2.8846 2.8872 2.8872 4.1082 4.1082 4.1307 4.1307 6.1054 6.1054 6.1249 6.1249 10.4770 10.4770 10.5339 10.5339 12.6506 12.6506 12.6800 12.6800 k = 0.5000 0.5209 0.1224 ( 4142 PWs) bands (ev): -14.1834 -14.1834 -14.1830 -14.1830 -14.1494 -14.1494 -14.1488 -14.1488 -13.1579 -13.1579 -13.1571 -13.1571 -13.1258 -13.1258 -13.1236 -13.1236 -13.1083 -13.1083 -13.1055 -13.1055 -4.5705 -4.5705 -4.5704 -4.5704 1.4477 1.4477 1.4561 1.4561 2.8704 2.8704 2.8731 2.8731 4.1496 4.1496 4.1772 4.1772 6.0912 6.0912 6.1156 6.1156 10.4766 10.4766 10.5475 10.5475 12.6500 12.6500 12.6870 12.6870 k = 0.5000 0.5254 0.1102 ( 4138 PWs) bands (ev): -14.1834 -14.1834 -14.1830 -14.1830 -14.1494 -14.1494 -14.1488 -14.1488 -13.1580 -13.1580 -13.1571 -13.1571 -13.1260 -13.1260 -13.1234 -13.1234 -13.1086 -13.1086 -13.1053 -13.1053 -4.5708 -4.5708 -4.5706 -4.5706 1.4370 1.4370 1.4467 1.4467 2.8560 2.8560 2.8588 2.8588 4.1968 4.1968 4.2295 4.2295 6.0755 6.0755 6.1049 6.1049 10.4758 10.4758 10.5607 10.5607 12.6510 12.6510 12.6956 12.6956 k = 0.5000 0.5299 0.0979 ( 4136 PWs) bands (ev): -14.1835 -14.1835 -14.1829 -14.1829 -14.1495 -14.1495 -14.1487 -14.1487 -13.1580 -13.1580 -13.1570 -13.1570 -13.1262 -13.1262 -13.1232 -13.1232 -13.1089 -13.1089 -13.1051 -13.1051 -4.5712 -4.5712 -4.5709 -4.5709 1.4246 1.4246 1.4355 1.4355 2.8425 2.8425 2.8453 2.8453 4.2483 4.2483 4.2860 4.2860 6.0589 6.0589 6.0935 6.0935 10.4739 10.4739 10.5721 10.5721 12.6542 12.6542 12.7064 12.7064 k = 0.5000 0.5344 0.0857 ( 4136 PWs) bands (ev): -14.1835 -14.1835 -14.1829 -14.1829 -14.1495 -14.1495 -14.1487 -14.1487 -13.1580 -13.1580 -13.1569 -13.1569 -13.1263 -13.1263 -13.1230 -13.1230 -13.1092 -13.1092 -13.1049 -13.1049 -4.5716 -4.5716 -4.5713 -4.5713 1.4107 1.4107 1.4227 1.4227 2.8308 2.8308 2.8336 2.8336 4.3023 4.3023 4.3449 4.3449 6.0423 6.0423 6.0820 6.0820 10.4697 10.4697 10.5807 10.5807 12.6600 12.6600 12.7195 12.7195 k = 0.5000 0.5390 0.0734 ( 4130 PWs) bands (ev): -14.1835 -14.1835 -14.1829 -14.1829 -14.1495 -14.1495 -14.1486 -14.1486 -13.1580 -13.1580 -13.1568 -13.1568 -13.1264 -13.1264 -13.1228 -13.1228 -13.1094 -13.1094 -13.1048 -13.1048 -4.5721 -4.5721 -4.5718 -4.5718 1.3955 1.3955 1.4083 1.4083 2.8216 2.8216 2.8243 2.8243 4.3572 4.3572 4.4046 4.4046 6.0266 6.0266 6.0714 6.0714 10.4624 10.4624 10.5852 10.5852 12.6689 12.6689 12.7351 12.7351 k = 0.5000 0.5435 0.0612 ( 4132 PWs) bands (ev): -14.1836 -14.1836 -14.1828 -14.1828 -14.1495 -14.1495 -14.1486 -14.1486 -13.1580 -13.1580 -13.1567 -13.1567 -13.1266 -13.1266 -13.1226 -13.1226 -13.1096 -13.1096 -13.1047 -13.1047 -4.5728 -4.5728 -4.5725 -4.5725 1.3791 1.3791 1.3926 1.3926 2.8153 2.8153 2.8181 2.8181 4.4113 4.4113 4.4634 4.4634 6.0127 6.0127 6.0627 6.0627 10.4510 10.4510 10.5844 10.5844 12.6805 12.6805 12.7528 12.7528 k = 0.5000 0.5480 0.0490 ( 4140 PWs) bands (ev): -14.1836 -14.1836 -14.1828 -14.1828 -14.1496 -14.1496 -14.1486 -14.1486 -13.1580 -13.1580 -13.1567 -13.1567 -13.1267 -13.1267 -13.1225 -13.1225 -13.1098 -13.1098 -13.1046 -13.1046 -4.5735 -4.5735 -4.5732 -4.5732 1.3617 1.3617 1.3757 1.3757 2.8124 2.8124 2.8153 2.8153 4.4630 4.4630 4.5197 4.5197 6.0018 6.0018 6.0566 6.0566 10.4351 10.4351 10.5774 10.5774 12.6941 12.6941 12.7715 12.7715 k = 0.5000 0.5525 0.0367 ( 4142 PWs) bands (ev): -14.1836 -14.1836 -14.1828 -14.1828 -14.1496 -14.1496 -14.1485 -14.1485 -13.1580 -13.1580 -13.1566 -13.1566 -13.1267 -13.1267 -13.1224 -13.1224 -13.1099 -13.1099 -13.1045 -13.1045 -4.5744 -4.5744 -4.5740 -4.5740 1.3436 1.3436 1.3579 1.3579 2.8130 2.8130 2.8162 2.8162 4.5108 4.5108 4.5718 4.5718 5.9948 5.9948 6.0543 6.0543 10.4143 10.4143 10.5637 10.5637 12.7072 12.7072 12.7887 12.7887 k = 0.5000 0.5570 0.0245 ( 4140 PWs) bands (ev): -14.1836 -14.1836 -14.1828 -14.1828 -14.1496 -14.1496 -14.1485 -14.1485 -13.1580 -13.1580 -13.1566 -13.1566 -13.1268 -13.1268 -13.1224 -13.1224 -13.1100 -13.1100 -13.1045 -13.1045 -4.5754 -4.5754 -4.5750 -4.5750 1.3251 1.3251 1.3395 1.3395 2.8173 2.8173 2.8209 2.8209 4.5534 4.5534 4.6182 4.6182 5.9928 5.9928 6.0564 6.0564 10.3885 10.3885 10.5429 10.5429 12.7154 12.7154 12.8008 12.8008 k = 0.5000 0.5615 0.0122 ( 4140 PWs) bands (ev): -14.1836 -14.1836 -14.1828 -14.1828 -14.1496 -14.1496 -14.1485 -14.1485 -13.1579 -13.1579 -13.1565 -13.1565 -13.1268 -13.1268 -13.1223 -13.1223 -13.1101 -13.1101 -13.1044 -13.1044 -4.5766 -4.5766 -4.5762 -4.5762 1.3065 1.3065 1.3207 1.3207 2.8252 2.8252 2.8294 2.8294 4.5896 4.5896 4.6575 4.6575 5.9967 5.9967 6.0635 6.0635 10.3581 10.3581 10.5154 10.5154 12.7124 12.7124 12.8025 12.8025 k = 0.5000 0.5660 0.0000 ( 4144 PWs) bands (ev): -14.1836 -14.1836 -14.1827 -14.1827 -14.1496 -14.1496 -14.1485 -14.1485 -13.1579 -13.1579 -13.1565 -13.1565 -13.1268 -13.1268 -13.1223 -13.1223 -13.1101 -13.1101 -13.1045 -13.1045 -4.5779 -4.5779 -4.5775 -4.5775 1.2879 1.2879 1.3019 1.3019 2.8368 2.8368 2.8416 2.8416 4.6185 4.6185 4.6887 4.6887 6.0067 6.0067 6.0759 6.0759 10.3239 10.3239 10.4820 10.4820 12.6930 12.6930 12.7893 12.7893 k = 0.5000 0.5660 0.0000 ( 4144 PWs) bands (ev): -14.1836 -14.1836 -14.1827 -14.1827 -14.1496 -14.1496 -14.1485 -14.1485 -13.1579 -13.1579 -13.1565 -13.1565 -13.1268 -13.1268 -13.1223 -13.1223 -13.1101 -13.1101 -13.1045 -13.1045 -4.5779 -4.5779 -4.5775 -4.5775 1.2879 1.2879 1.3019 1.3019 2.8368 2.8368 2.8416 2.8416 4.6185 4.6185 4.6887 4.6887 6.0067 6.0067 6.0759 6.0759 10.3239 10.3239 10.4820 10.4820 12.6930 12.6930 12.7893 12.7893 k = 0.5000 0.5615-0.0122 ( 4140 PWs) bands (ev): -14.1836 -14.1836 -14.1828 -14.1828 -14.1496 -14.1496 -14.1485 -14.1485 -13.1579 -13.1579 -13.1565 -13.1565 -13.1268 -13.1268 -13.1223 -13.1223 -13.1102 -13.1102 -13.1045 -13.1045 -4.5765 -4.5765 -4.5761 -4.5761 1.3001 1.3001 1.3142 1.3142 2.8313 2.8313 2.8356 2.8356 4.5960 4.5960 4.6646 4.6646 5.9975 5.9975 6.0650 6.0650 10.3356 10.3356 10.4911 10.4911 12.6769 12.6769 12.7728 12.7728 k = 0.5000 0.5570-0.0245 ( 4140 PWs) bands (ev): -14.1836 -14.1836 -14.1828 -14.1828 -14.1496 -14.1496 -14.1485 -14.1485 -13.1579 -13.1579 -13.1565 -13.1565 -13.1267 -13.1267 -13.1222 -13.1222 -13.1102 -13.1102 -13.1045 -13.1045 -4.5753 -4.5753 -4.5749 -4.5749 1.3122 1.3122 1.3263 1.3263 2.8296 2.8296 2.8336 2.8336 4.5662 4.5662 4.6321 4.6321 5.9945 5.9945 6.0592 6.0592 10.3435 10.3435 10.4943 10.4943 12.6553 12.6553 12.7495 12.7495 k = 0.5000 0.5525-0.0367 ( 4142 PWs) bands (ev): -14.1836 -14.1836 -14.1828 -14.1828 -14.1496 -14.1496 -14.1485 -14.1485 -13.1579 -13.1579 -13.1565 -13.1565 -13.1267 -13.1267 -13.1223 -13.1223 -13.1102 -13.1102 -13.1046 -13.1046 -4.5742 -4.5742 -4.5739 -4.5739 1.3240 1.3240 1.3379 1.3379 2.8317 2.8317 2.8355 2.8355 4.5298 4.5298 4.5922 4.5922 5.9973 5.9973 6.0584 6.0584 10.3472 10.3472 10.4915 10.4915 12.6337 12.6337 12.7243 12.7243 k = 0.5000 0.5480-0.0490 ( 4140 PWs) bands (ev): -14.1836 -14.1836 -14.1828 -14.1828 -14.1495 -14.1495 -14.1485 -14.1485 -13.1579 -13.1579 -13.1565 -13.1565 -13.1266 -13.1266 -13.1223 -13.1223 -13.1101 -13.1101 -13.1047 -13.1047 -4.5733 -4.5733 -4.5730 -4.5730 1.3354 1.3354 1.3488 1.3488 2.8375 2.8375 2.8412 2.8412 4.4877 4.4877 4.5461 4.5461 6.0054 6.0054 6.0622 6.0622 10.3468 10.3468 10.4828 10.4828 12.6150 12.6150 12.7004 12.7004 k = 0.5000 0.5435-0.0612 ( 4132 PWs) bands (ev): -14.1835 -14.1835 -14.1828 -14.1828 -14.1495 -14.1495 -14.1486 -14.1486 -13.1579 -13.1579 -13.1566 -13.1566 -13.1265 -13.1265 -13.1224 -13.1224 -13.1100 -13.1100 -13.1049 -13.1049 -4.5725 -4.5725 -4.5722 -4.5722 1.3461 1.3461 1.3590 1.3590 2.8468 2.8468 2.8506 2.8506 4.4412 4.4412 4.4953 4.4953 6.0176 6.0176 6.0697 6.0697 10.3427 10.3427 10.4688 10.4688 12.6003 12.6003 12.6792 12.6792 k = 0.5000 0.5390-0.0734 ( 4130 PWs) bands (ev): -14.1835 -14.1835 -14.1829 -14.1829 -14.1495 -14.1495 -14.1486 -14.1486 -13.1579 -13.1579 -13.1566 -13.1566 -13.1263 -13.1263 -13.1225 -13.1225 -13.1099 -13.1099 -13.1051 -13.1051 -4.5718 -4.5718 -4.5715 -4.5715 1.3561 1.3561 1.3682 1.3682 2.8592 2.8592 2.8632 2.8632 4.3919 4.3919 4.4412 4.4412 6.0330 6.0330 6.0800 6.0800 10.3354 10.3354 10.4505 10.4505 12.5899 12.5899 12.6613 12.6613 k = 0.5000 0.5344-0.0857 ( 4136 PWs) bands (ev): -14.1835 -14.1835 -14.1829 -14.1829 -14.1495 -14.1495 -14.1486 -14.1486 -13.1578 -13.1578 -13.1567 -13.1567 -13.1262 -13.1262 -13.1227 -13.1227 -13.1097 -13.1097 -13.1052 -13.1052 -4.5713 -4.5713 -4.5710 -4.5710 1.3652 1.3652 1.3764 1.3764 2.8744 2.8744 2.8785 2.8785 4.3412 4.3412 4.3857 4.3857 6.0503 6.0503 6.0922 6.0922 10.3258 10.3258 10.4290 10.4290 12.5833 12.5833 12.6467 12.6467 k = 0.5000 0.5299-0.0979 ( 4136 PWs) bands (ev): -14.1835 -14.1835 -14.1829 -14.1829 -14.1494 -14.1494 -14.1487 -14.1487 -13.1578 -13.1578 -13.1567 -13.1567 -13.1260 -13.1260 -13.1228 -13.1228 -13.1094 -13.1094 -13.1055 -13.1055 -4.5708 -4.5708 -4.5706 -4.5706 1.3734 1.3734 1.3835 1.3835 2.8917 2.8917 2.8959 2.8959 4.2908 4.2908 4.3303 4.3303 6.0686 6.0686 6.1052 6.1052 10.3148 10.3148 10.4057 10.4057 12.5799 12.5799 12.6351 12.6351 k = 0.5000 0.5254-0.1102 ( 4138 PWs) bands (ev): -14.1834 -14.1834 -14.1829 -14.1829 -14.1494 -14.1494 -14.1487 -14.1487 -13.1577 -13.1577 -13.1568 -13.1568 -13.1258 -13.1258 -13.1230 -13.1230 -13.1092 -13.1092 -13.1057 -13.1057 -4.5704 -4.5704 -4.5702 -4.5702 1.3806 1.3806 1.3896 1.3896 2.9103 2.9103 2.9145 2.9145 4.2423 4.2423 4.2767 4.2767 6.0869 6.0869 6.1182 6.1182 10.3036 10.3036 10.3816 10.3816 12.5791 12.5791 12.6260 12.6260 k = 0.5000 0.5209-0.1224 ( 4142 PWs) bands (ev): -14.1834 -14.1834 -14.1830 -14.1830 -14.1493 -14.1493 -14.1488 -14.1488 -13.1577 -13.1577 -13.1569 -13.1569 -13.1256 -13.1256 -13.1233 -13.1233 -13.1089 -13.1089 -13.1059 -13.1059 -4.5701 -4.5701 -4.5699 -4.5699 1.3869 1.3869 1.3945 1.3945 2.9293 2.9293 2.9333 2.9333 4.1975 4.1975 4.2267 4.2267 6.1043 6.1043 6.1303 6.1303 10.2931 10.2931 10.3582 10.3582 12.5802 12.5802 12.6189 12.6189 k = 0.5000 0.5164-0.1346 ( 4144 PWs) bands (ev): -14.1833 -14.1833 -14.1830 -14.1830 -14.1493 -14.1493 -14.1488 -14.1488 -13.1576 -13.1576 -13.1570 -13.1570 -13.1254 -13.1254 -13.1235 -13.1235 -13.1087 -13.1087 -13.1062 -13.1062 -4.5698 -4.5698 -4.5697 -4.5697 1.3921 1.3921 1.3983 1.3983 2.9475 2.9475 2.9512 2.9512 4.1581 4.1581 4.1819 4.1819 6.1200 6.1200 6.1408 6.1408 10.2842 10.2842 10.3363 10.3363 12.5825 12.5825 12.6132 12.6132 k = 0.5000 0.5119-0.1469 ( 4136 PWs) bands (ev): -14.1833 -14.1833 -14.1831 -14.1831 -14.1492 -14.1492 -14.1489 -14.1489 -13.1575 -13.1575 -13.1570 -13.1570 -13.1252 -13.1252 -13.1237 -13.1237 -13.1084 -13.1084 -13.1065 -13.1065 -4.5696 -4.5696 -4.5695 -4.5695 1.3964 1.3964 1.4011 1.4011 2.9638 2.9638 2.9668 2.9668 4.1259 4.1259 4.1440 4.1440 6.1334 6.1334 6.1490 6.1490 10.2778 10.2778 10.3168 10.3168 12.5857 12.5857 12.6085 12.6085 k = 0.5000 0.5074-0.1591 ( 4130 PWs) bands (ev): -14.1833 -14.1833 -14.1831 -14.1831 -14.1492 -14.1492 -14.1489 -14.1489 -13.1575 -13.1575 -13.1571 -13.1571 -13.1250 -13.1250 -13.1240 -13.1240 -13.1080 -13.1080 -13.1068 -13.1068 -4.5695 -4.5695 -4.5694 -4.5694 1.3996 1.3996 1.4028 1.4028 2.9767 2.9767 2.9790 2.9790 4.1024 4.1024 4.1146 4.1146 6.1441 6.1441 6.1545 6.1545 10.2746 10.2746 10.3006 10.3006 12.5892 12.5892 12.6044 12.6044 k = 0.5000 0.5029-0.1714 ( 4130 PWs) bands (ev): -14.1832 -14.1832 -14.1831 -14.1831 -14.1491 -14.1491 -14.1490 -14.1490 -13.1574 -13.1574 -13.1572 -13.1572 -13.1247 -13.1247 -13.1242 -13.1242 -13.1077 -13.1077 -13.1071 -13.1071 -4.5694 -4.5694 -4.5694 -4.5694 1.4019 1.4019 1.4035 1.4035 2.9853 2.9853 2.9865 2.9865 4.0890 4.0890 4.0951 4.0951 6.1517 6.1517 6.1569 6.1569 10.2750 10.2750 10.2880 10.2880 12.5930 12.5930 12.6005 12.6005 k = 0.5000 0.4984-0.1836 ( 4132 PWs) bands (ev): -14.1832 -14.1832 -14.1832 -14.1832 -14.1491 -14.1491 -14.1491 -14.1491 -13.1573 -13.1573 -13.1573 -13.1573 -13.1245 -13.1245 -13.1245 -13.1245 -13.1074 -13.1074 -13.1074 -13.1074 -4.5694 -4.5694 -4.5694 -4.5694 1.4032 1.4032 1.4032 1.4032 2.9887 2.9887 2.9887 2.9887 4.0865 4.0865 4.0865 4.0865 6.1560 6.1560 6.1560 6.1560 10.2795 10.2795 10.2795 10.2795 12.5968 12.5968 12.5968 12.5968 k = 0.5000 0.4984-0.1836 ( 4132 PWs) bands (ev): -14.1832 -14.1832 -14.1832 -14.1832 -14.1491 -14.1491 -14.1491 -14.1491 -13.1573 -13.1573 -13.1573 -13.1573 -13.1245 -13.1245 -13.1245 -13.1245 -13.1074 -13.1074 -13.1074 -13.1074 -4.5694 -4.5694 -4.5694 -4.5694 1.4032 1.4032 1.4032 1.4032 2.9887 2.9887 2.9887 2.9887 4.0865 4.0865 4.0865 4.0865 6.1560 6.1560 6.1560 6.1560 10.2795 10.2795 10.2795 10.2795 12.5968 12.5968 12.5968 12.5968 k = 0.4865 0.4984-0.1836 ( 4126 PWs) bands (ev): -14.1832 -14.1832 -14.1831 -14.1831 -14.1492 -14.1492 -14.1489 -14.1489 -13.1574 -13.1574 -13.1572 -13.1572 -13.1248 -13.1248 -13.1242 -13.1242 -13.1076 -13.1076 -13.1073 -13.1073 -4.5759 -4.5759 -4.5639 -4.5639 1.3511 1.3511 1.4507 1.4507 2.9621 2.9621 3.0212 3.0212 4.0868 4.0868 4.0951 4.0951 6.1447 6.1447 6.1664 6.1664 10.2396 10.2396 10.3228 10.3228 12.5881 12.5881 12.5941 12.5941 k = 0.4730 0.4984-0.1836 ( 4128 PWs) bands (ev): -14.1833 -14.1833 -14.1831 -14.1831 -14.1494 -14.1494 -14.1487 -14.1487 -13.1575 -13.1575 -13.1571 -13.1571 -13.1250 -13.1250 -13.1239 -13.1239 -13.1078 -13.1078 -13.1071 -13.1071 -4.5835 -4.5835 -4.5596 -4.5596 1.2952 1.2952 1.4923 1.4923 2.9427 2.9427 3.0587 3.0587 4.0962 4.0962 4.1125 4.1125 6.1325 6.1325 6.1759 6.1759 10.2033 10.2033 10.3696 10.3696 12.5684 12.5684 12.5796 12.5796 k = 0.4595 0.4984-0.1836 ( 4124 PWs) bands (ev): -14.1833 -14.1833 -14.1830 -14.1830 -14.1496 -14.1496 -14.1486 -14.1486 -13.1576 -13.1576 -13.1569 -13.1569 -13.1253 -13.1253 -13.1236 -13.1236 -13.1080 -13.1080 -13.1070 -13.1070 -4.5921 -4.5921 -4.5564 -4.5564 1.2367 1.2367 1.5269 1.5269 2.9317 2.9317 3.1004 3.1004 4.1144 4.1144 4.1386 4.1386 6.1194 6.1194 6.1848 6.1848 10.1704 10.1704 10.4197 10.4197 12.5379 12.5379 12.5529 12.5529 k = 0.4459 0.4984-0.1836 ( 4124 PWs) bands (ev): -14.1833 -14.1833 -14.1830 -14.1830 -14.1498 -14.1498 -14.1484 -14.1484 -13.1576 -13.1576 -13.1568 -13.1568 -13.1256 -13.1256 -13.1232 -13.1232 -13.1082 -13.1082 -13.1069 -13.1069 -4.6016 -4.6016 -4.5543 -4.5543 1.1763 1.1763 1.5536 1.5536 2.9302 2.9302 3.1455 3.1455 4.1413 4.1413 4.1730 4.1730 6.1053 6.1053 6.1930 6.1930 10.1409 10.1409 10.4730 10.4730 12.4968 12.4968 12.5140 12.5140 k = 0.4324 0.4984-0.1836 ( 4124 PWs) bands (ev): -14.1833 -14.1833 -14.1829 -14.1829 -14.1499 -14.1499 -14.1483 -14.1483 -13.1577 -13.1577 -13.1566 -13.1566 -13.1258 -13.1258 -13.1229 -13.1229 -13.1084 -13.1084 -13.1068 -13.1068 -4.6121 -4.6121 -4.5533 -4.5533 1.1147 1.1147 1.5717 1.5717 2.9392 2.9392 3.1939 3.1939 4.1765 4.1765 4.2152 4.2152 6.0905 6.0905 6.2008 6.2008 10.1147 10.1147 10.5292 10.5292 12.4449 12.4449 12.4629 12.4629 k = 0.4189 0.4984-0.1836 ( 4128 PWs) bands (ev): -14.1834 -14.1834 -14.1829 -14.1829 -14.1501 -14.1501 -14.1481 -14.1481 -13.1577 -13.1577 -13.1565 -13.1565 -13.1261 -13.1261 -13.1226 -13.1226 -13.1087 -13.1087 -13.1067 -13.1067 -4.6235 -4.6235 -4.5533 -4.5533 1.0524 1.0524 1.5807 1.5807 2.9591 2.9591 3.2452 3.2452 4.2197 4.2197 4.2647 4.2647 6.0750 6.0750 6.2085 6.2085 10.0916 10.0916 10.5882 10.5882 12.3817 12.3817 12.4003 12.4003 k = 0.4054 0.4984-0.1836 ( 4126 PWs) bands (ev): -14.1834 -14.1834 -14.1828 -14.1828 -14.1503 -14.1503 -14.1480 -14.1480 -13.1577 -13.1577 -13.1563 -13.1563 -13.1263 -13.1263 -13.1222 -13.1222 -13.1089 -13.1089 -13.1067 -13.1067 -4.6357 -4.6357 -4.5543 -4.5543 0.9900 0.9900 1.5810 1.5810 2.9899 2.9899 3.2993 3.2993 4.2705 4.2705 4.3208 4.3208 6.0588 6.0588 6.2164 6.2164 10.0715 10.0715 10.6496 10.6496 12.3066 12.3066 12.3272 12.3272 k = 0.3919 0.4984-0.1836 ( 4128 PWs) bands (ev): -14.1834 -14.1834 -14.1827 -14.1827 -14.1505 -14.1505 -14.1478 -14.1478 -13.1578 -13.1578 -13.1562 -13.1562 -13.1266 -13.1266 -13.1219 -13.1219 -13.1092 -13.1092 -13.1066 -13.1066 -4.6487 -4.6487 -4.5564 -4.5564 0.9278 0.9278 1.5731 1.5731 3.0313 3.0313 3.3565 3.3565 4.3281 4.3281 4.3831 4.3831 6.0421 6.0421 6.2248 6.2248 10.0542 10.0542 10.7129 10.7129 12.2192 12.2192 12.2444 12.2444 k = 0.3784 0.4984-0.1836 ( 4126 PWs) bands (ev): -14.1834 -14.1834 -14.1826 -14.1826 -14.1507 -14.1507 -14.1477 -14.1477 -13.1578 -13.1578 -13.1560 -13.1560 -13.1268 -13.1268 -13.1215 -13.1215 -13.1095 -13.1095 -13.1066 -13.1066 -4.6622 -4.6622 -4.5594 -4.5594 0.8661 0.8661 1.5579 1.5579 3.0824 3.0824 3.4167 3.4167 4.3918 4.3918 4.4510 4.4510 6.0251 6.0251 6.2342 6.2342 10.0394 10.0394 10.7776 10.7776 12.1202 12.1202 12.1522 12.1522 k = 0.3649 0.4984-0.1836 ( 4128 PWs) bands (ev): -14.1834 -14.1834 -14.1826 -14.1826 -14.1508 -14.1508 -14.1476 -14.1476 -13.1577 -13.1577 -13.1558 -13.1558 -13.1270 -13.1270 -13.1212 -13.1212 -13.1098 -13.1098 -13.1065 -13.1065 -4.6764 -4.6764 -4.5632 -4.5632 0.8053 0.8053 1.5367 1.5367 3.1424 3.1424 3.4801 3.4801 4.4604 4.4604 4.5244 4.5244 6.0079 6.0079 6.2452 6.2452 10.0268 10.0268 10.8431 10.8431 12.0108 12.0108 12.0510 12.0510 k = 0.3514 0.4984-0.1836 ( 4128 PWs) bands (ev): -14.1834 -14.1834 -14.1825 -14.1825 -14.1510 -14.1510 -14.1474 -14.1474 -13.1577 -13.1577 -13.1556 -13.1556 -13.1272 -13.1272 -13.1208 -13.1208 -13.1101 -13.1101 -13.1065 -13.1065 -4.6910 -4.6910 -4.5679 -4.5679 0.7457 0.7457 1.5106 1.5106 3.2100 3.2100 3.5469 3.5469 4.5325 4.5325 4.6032 4.6032 5.9906 5.9906 6.2583 6.2583 10.0163 10.0163 10.9081 10.9081 11.8920 11.8920 11.9412 11.9412 k = 0.3378 0.4984-0.1836 ( 4130 PWs) bands (ev): -14.1834 -14.1834 -14.1824 -14.1824 -14.1512 -14.1512 -14.1473 -14.1473 -13.1577 -13.1577 -13.1555 -13.1555 -13.1274 -13.1274 -13.1205 -13.1205 -13.1104 -13.1104 -13.1065 -13.1065 -4.7061 -4.7061 -4.5733 -4.5733 0.6873 0.6873 1.4806 1.4806 3.2845 3.2845 3.6171 3.6171 4.6062 4.6062 4.6880 4.6880 5.9735 5.9735 6.2742 6.2742 10.0075 10.0075 10.9712 10.9712 11.7652 11.7652 11.8245 11.8245 k = 0.3243 0.4984-0.1836 ( 4122 PWs) bands (ev): -14.1833 -14.1833 -14.1823 -14.1823 -14.1514 -14.1514 -14.1472 -14.1472 -13.1577 -13.1577 -13.1553 -13.1553 -13.1276 -13.1276 -13.1201 -13.1201 -13.1107 -13.1107 -13.1065 -13.1065 -4.7214 -4.7214 -4.5793 -4.5793 0.6304 0.6304 1.4478 1.4478 3.3647 3.3647 3.6910 3.6910 4.6798 4.6798 4.7789 4.7789 5.9568 5.9568 6.2936 6.2936 10.0000 10.0000 11.0292 11.0292 11.6317 11.6317 11.7032 11.7032 k = 0.3108 0.4984-0.1836 ( 4116 PWs) bands (ev): -14.1833 -14.1833 -14.1823 -14.1823 -14.1515 -14.1515 -14.1471 -14.1471 -13.1576 -13.1576 -13.1551 -13.1551 -13.1277 -13.1277 -13.1198 -13.1198 -13.1110 -13.1110 -13.1065 -13.1065 -4.7370 -4.7370 -4.5860 -4.5860 0.5751 0.5751 1.4131 1.4131 3.4501 3.4501 3.7685 3.7685 4.7516 4.7516 4.8760 4.8760 5.9407 5.9407 6.3174 6.3174 9.9935 9.9935 11.0758 11.0758 11.4934 11.4934 11.5834 11.5834 k = 0.2973 0.4984-0.1836 ( 4114 PWs) bands (ev): -14.1833 -14.1833 -14.1822 -14.1822 -14.1517 -14.1517 -14.1470 -14.1470 -13.1576 -13.1576 -13.1549 -13.1549 -13.1279 -13.1279 -13.1194 -13.1194 -13.1113 -13.1113 -13.1065 -13.1065 -4.7526 -4.7526 -4.5932 -4.5932 0.5215 0.5215 1.3771 1.3771 3.5397 3.5397 3.8496 3.8496 4.8205 4.8205 4.9790 4.9790 5.9255 5.9255 6.3462 6.3462 9.9876 9.9876 11.0953 11.0953 11.3521 11.3521 11.4793 11.4793 k = 0.2838 0.4984-0.1836 ( 4112 PWs) bands (ev): -14.1833 -14.1833 -14.1821 -14.1821 -14.1519 -14.1519 -14.1469 -14.1469 -13.1575 -13.1575 -13.1548 -13.1548 -13.1280 -13.1280 -13.1191 -13.1191 -13.1116 -13.1116 -13.1066 -13.1066 -4.7683 -4.7683 -4.6007 -4.6007 0.4698 0.4698 1.3405 1.3405 3.6330 3.6330 3.9345 3.9345 4.8854 4.8854 5.0875 5.0875 5.9115 5.9115 6.3809 6.3809 9.9817 9.9817 11.0578 11.0578 11.2100 11.2100 11.4193 11.4193 k = 0.2703 0.4984-0.1836 ( 4112 PWs) bands (ev): -14.1833 -14.1833 -14.1820 -14.1820 -14.1520 -14.1520 -14.1468 -14.1468 -13.1574 -13.1574 -13.1546 -13.1546 -13.1282 -13.1282 -13.1188 -13.1188 -13.1119 -13.1119 -13.1066 -13.1066 -4.7840 -4.7840 -4.6087 -4.6087 0.4201 0.4201 1.3038 1.3038 3.7294 3.7294 4.0229 4.0229 4.9454 4.9454 5.2006 5.2006 5.8991 5.8991 6.4220 6.4220 9.9754 9.9754 10.9553 10.9553 11.0667 11.0667 11.4115 11.4115 k = 0.2568 0.4984-0.1836 ( 4112 PWs) bands (ev): -14.1832 -14.1832 -14.1820 -14.1820 -14.1522 -14.1522 -14.1467 -14.1467 -13.1574 -13.1574 -13.1545 -13.1545 -13.1283 -13.1283 -13.1184 -13.1184 -13.1122 -13.1122 -13.1066 -13.1066 -4.7995 -4.7995 -4.6168 -4.6168 0.3724 0.3724 1.2674 1.2674 3.8282 3.8282 4.1150 4.1150 5.0000 5.0000 5.3176 5.3176 5.8891 5.8891 6.4699 6.4699 9.9676 9.9676 10.8173 10.8173 10.9217 10.9217 11.4255 11.4255 k = 0.2432 0.4984-0.1836 ( 4116 PWs) bands (ev): -14.1832 -14.1832 -14.1819 -14.1819 -14.1523 -14.1523 -14.1467 -14.1467 -13.1573 -13.1573 -13.1543 -13.1543 -13.1284 -13.1284 -13.1181 -13.1181 -13.1125 -13.1125 -13.1066 -13.1066 -4.8148 -4.8148 -4.6252 -4.6252 0.3268 0.3268 1.2316 1.2316 3.9289 3.9289 4.2105 4.2105 5.0486 5.0486 5.4372 5.4372 5.8825 5.8825 6.5248 6.5248 9.9572 9.9572 10.6650 10.6650 10.7765 10.7765 11.4357 11.4357 k = 0.2297 0.4984-0.1836 ( 4112 PWs) bands (ev): -14.1832 -14.1832 -14.1818 -14.1818 -14.1524 -14.1524 -14.1466 -14.1466 -13.1572 -13.1572 -13.1542 -13.1542 -13.1285 -13.1285 -13.1178 -13.1178 -13.1128 -13.1128 -13.1067 -13.1067 -4.8297 -4.8297 -4.6336 -4.6336 0.2835 0.2835 1.1968 1.1968 4.0310 4.0310 4.3093 4.3093 5.0911 5.0911 5.5567 5.5567 5.8819 5.8819 6.5863 6.5863 9.9419 9.9419 10.5067 10.5067 10.6343 10.6343 11.4264 11.4264 k = 0.2162 0.4984-0.1836 ( 4112 PWs) bands (ev): -14.1832 -14.1832 -14.1818 -14.1818 -14.1526 -14.1526 -14.1465 -14.1465 -13.1571 -13.1571 -13.1540 -13.1540 -13.1286 -13.1286 -13.1175 -13.1175 -13.1131 -13.1131 -13.1067 -13.1067 -4.8443 -4.8443 -4.6420 -4.6420 0.2423 0.2423 1.1632 1.1632 4.1336 4.1336 4.4111 4.4111 5.1276 5.1276 5.6690 5.6690 5.8945 5.8945 6.6540 6.6540 9.9185 9.9185 10.3460 10.3460 10.5000 10.5000 11.3865 11.3865 k = 0.2027 0.4984-0.1836 ( 4108 PWs) bands (ev): -14.1831 -14.1831 -14.1817 -14.1817 -14.1527 -14.1527 -14.1464 -14.1464 -13.1570 -13.1570 -13.1539 -13.1539 -13.1287 -13.1287 -13.1173 -13.1173 -13.1133 -13.1133 -13.1067 -13.1067 -4.8583 -4.8583 -4.6504 -4.6504 0.2035 0.2035 1.1309 1.1309 4.2361 4.2361 4.5157 4.5157 5.1585 5.1585 5.7544 5.7544 5.9399 5.9399 6.7267 6.7267 9.8812 9.8812 10.1848 10.1848 10.3804 10.3804 11.3112 11.3112 k = 0.1892 0.4984-0.1836 ( 4110 PWs) bands (ev): -14.1831 -14.1831 -14.1816 -14.1816 -14.1528 -14.1528 -14.1464 -14.1464 -13.1569 -13.1569 -13.1538 -13.1538 -13.1287 -13.1287 -13.1170 -13.1170 -13.1136 -13.1136 -13.1068 -13.1068 -4.8719 -4.8719 -4.6586 -4.6586 0.1669 0.1669 1.1002 1.1002 4.3377 4.3377 4.6228 4.6228 5.1842 5.1842 5.7969 5.7969 6.0341 6.0341 6.8032 6.8032 9.8231 9.8231 10.0247 10.0247 10.2836 10.2836 11.2037 11.2037 k = 0.1757 0.4984-0.1836 ( 4106 PWs) bands (ev): -14.1831 -14.1831 -14.1816 -14.1816 -14.1529 -14.1529 -14.1463 -14.1463 -13.1569 -13.1569 -13.1537 -13.1537 -13.1288 -13.1288 -13.1168 -13.1168 -13.1138 -13.1138 -13.1068 -13.1068 -4.8848 -4.8848 -4.6665 -4.6665 0.1328 0.1328 1.0711 1.0711 4.4373 4.4373 4.7318 4.7318 5.2054 5.2054 5.8172 5.8172 6.1565 6.1565 6.8819 6.8819 9.7402 9.7402 9.8677 9.8677 10.2145 10.2145 11.0721 11.0721 k = 0.1622 0.4984-0.1836 ( 4108 PWs) bands (ev): -14.1830 -14.1830 -14.1815 -14.1815 -14.1530 -14.1530 -14.1463 -14.1463 -13.1568 -13.1568 -13.1536 -13.1536 -13.1289 -13.1289 -13.1167 -13.1167 -13.1140 -13.1140 -13.1068 -13.1068 -4.8970 -4.8970 -4.6742 -4.6742 0.1011 0.1011 1.0438 1.0438 4.5337 4.5337 4.8420 4.8420 5.2231 5.2231 5.8331 5.8331 6.2893 6.2893 6.9608 6.9608 9.6357 9.6357 9.7164 9.7164 10.1699 10.1699 10.9244 10.9244 k = 0.1486 0.4984-0.1836 ( 4108 PWs) bands (ev): -14.1830 -14.1830 -14.1815 -14.1815 -14.1531 -14.1531 -14.1462 -14.1462 -13.1567 -13.1567 -13.1535 -13.1535 -13.1289 -13.1289 -13.1165 -13.1165 -13.1141 -13.1141 -13.1068 -13.1068 -4.9084 -4.9084 -4.6815 -4.6815 0.0718 0.0718 1.0185 1.0185 4.6257 4.6257 4.9523 4.9523 5.2386 5.2386 5.8509 5.8509 6.4260 6.4260 7.0376 7.0376 9.5159 9.5159 9.5756 9.5756 10.1422 10.1422 10.7664 10.7664 k = 0.1351 0.4984-0.1836 ( 4104 PWs) bands (ev): -14.1830 -14.1830 -14.1814 -14.1814 -14.1532 -14.1532 -14.1462 -14.1462 -13.1566 -13.1566 -13.1534 -13.1534 -13.1289 -13.1289 -13.1165 -13.1165 -13.1142 -13.1142 -13.1068 -13.1068 -4.9191 -4.9191 -4.6884 -4.6884 0.0450 0.0450 0.9951 0.9951 4.7120 4.7120 5.0600 5.0600 5.2545 5.2545 5.8733 5.8733 6.5638 6.5638 7.1098 7.1098 9.3862 9.3862 9.4503 9.4503 10.1245 10.1245 10.6024 10.6024 k = 0.1216 0.4984-0.1836 ( 4104 PWs) bands (ev): -14.1830 -14.1830 -14.1814 -14.1814 -14.1533 -14.1533 -14.1462 -14.1462 -13.1565 -13.1565 -13.1534 -13.1534 -13.1290 -13.1290 -13.1164 -13.1164 -13.1143 -13.1143 -13.1069 -13.1069 -4.9289 -4.9289 -4.6948 -4.6948 0.0206 0.0206 0.9737 0.9737 4.7910 4.7910 5.1562 5.1562 5.2793 5.2793 5.9014 5.9014 6.7004 6.7004 7.1746 7.1746 9.2553 9.2553 9.3403 9.3403 10.1121 10.1121 10.4358 10.4358 k = 0.1081 0.4984-0.1836 ( 4106 PWs) bands (ev): -14.1829 -14.1829 -14.1814 -14.1814 -14.1534 -14.1534 -14.1461 -14.1461 -13.1565 -13.1565 -13.1533 -13.1533 -13.1290 -13.1290 -13.1164 -13.1164 -13.1143 -13.1143 -13.1069 -13.1069 -4.9378 -4.9378 -4.7007 -4.7007 -0.0012 -0.0012 0.9545 0.9545 4.8616 4.8616 5.2148 5.2148 5.3386 5.3386 5.9359 5.9359 6.8338 6.8338 7.2291 7.2291 9.1313 9.1313 9.2450 9.2450 10.0997 10.0997 10.2715 10.2715 k = 0.0946 0.4984-0.1836 ( 4102 PWs) bands (ev): -14.1829 -14.1829 -14.1813 -14.1813 -14.1534 -14.1534 -14.1461 -14.1461 -13.1564 -13.1564 -13.1533 -13.1533 -13.1290 -13.1290 -13.1164 -13.1164 -13.1143 -13.1143 -13.1069 -13.1069 -4.9457 -4.9457 -4.7060 -4.7060 -0.0205 -0.0205 0.9374 0.9374 4.9228 4.9228 5.2360 5.2360 5.4313 5.4313 5.9764 5.9764 6.9612 6.9612 7.2707 7.2707 9.0193 9.0193 9.1660 9.1660 10.0544 10.0544 10.1431 10.1431 k = 0.0811 0.4984-0.1836 ( 4112 PWs) bands (ev): -14.1829 -14.1829 -14.1813 -14.1813 -14.1535 -14.1535 -14.1461 -14.1461 -13.1564 -13.1564 -13.1532 -13.1532 -13.1290 -13.1290 -13.1165 -13.1165 -13.1143 -13.1143 -13.1069 -13.1069 -4.9527 -4.9527 -4.7106 -4.7106 -0.0372 -0.0372 0.9226 0.9226 4.9743 4.9743 5.2448 5.2448 5.5310 5.5310 6.0218 6.0218 7.0794 7.0794 7.2977 7.2977 8.9243 8.9243 9.1049 9.1049 9.9122 9.9122 10.1153 10.1153 k = 0.0676 0.4984-0.1836 ( 4108 PWs) bands (ev): -14.1829 -14.1829 -14.1813 -14.1813 -14.1535 -14.1535 -14.1461 -14.1461 -13.1563 -13.1563 -13.1532 -13.1532 -13.1290 -13.1290 -13.1165 -13.1165 -13.1142 -13.1142 -13.1069 -13.1069 -4.9586 -4.9586 -4.7146 -4.7146 -0.0514 -0.0514 0.9099 0.9099 5.0161 5.0161 5.2495 5.2495 5.6275 5.6275 6.0697 6.0697 7.1842 7.1842 7.3103 7.3103 8.8511 8.8511 9.0620 9.0620 9.7527 9.7527 10.1102 10.1102 k = 0.0541 0.4984-0.1836 ( 4108 PWs) bands (ev): -14.1829 -14.1829 -14.1813 -14.1813 -14.1536 -14.1536 -14.1461 -14.1461 -13.1563 -13.1563 -13.1532 -13.1532 -13.1290 -13.1290 -13.1166 -13.1166 -13.1142 -13.1142 -13.1069 -13.1069 -4.9636 -4.9636 -4.7180 -4.7180 -0.0631 -0.0631 0.8995 0.8995 5.0487 5.0487 5.2522 5.2522 5.7160 5.7160 6.1171 6.1171 7.2683 7.2683 7.3134 7.3134 8.8047 8.8047 9.0359 9.0359 9.5968 9.5968 10.1090 10.1090 k = 0.0405 0.4984-0.1836 ( 4110 PWs) bands (ev): -14.1829 -14.1829 -14.1812 -14.1812 -14.1536 -14.1536 -14.1460 -14.1460 -13.1562 -13.1562 -13.1531 -13.1531 -13.1290 -13.1290 -13.1166 -13.1166 -13.1142 -13.1142 -13.1069 -13.1069 -4.9674 -4.9674 -4.7206 -4.7206 -0.0721 -0.0721 0.8915 0.8915 5.0730 5.0730 5.2539 5.2539 5.7921 5.7921 6.1601 6.1601 7.2922 7.2922 7.3474 7.3474 8.7882 8.7882 9.0234 9.0234 9.4500 9.4500 10.1093 10.1093 k = 0.0270 0.4984-0.1836 ( 4104 PWs) bands (ev): -14.1829 -14.1829 -14.1812 -14.1812 -14.1536 -14.1536 -14.1460 -14.1460 -13.1562 -13.1562 -13.1531 -13.1531 -13.1290 -13.1290 -13.1167 -13.1167 -13.1141 -13.1141 -13.1069 -13.1069 -4.9701 -4.9701 -4.7225 -4.7225 -0.0786 -0.0786 0.8857 0.8857 5.0897 5.0897 5.2548 5.2548 5.8513 5.8513 6.1946 6.1946 7.2812 7.2812 7.3910 7.3910 8.7998 8.7998 9.0204 9.0204 9.3190 9.3190 10.1103 10.1103 k = 0.0135 0.4984-0.1836 ( 4102 PWs) bands (ev): -14.1829 -14.1829 -14.1812 -14.1812 -14.1536 -14.1536 -14.1460 -14.1460 -13.1562 -13.1562 -13.1531 -13.1531 -13.1290 -13.1290 -13.1167 -13.1167 -13.1141 -13.1141 -13.1069 -13.1069 -4.9718 -4.9718 -4.7236 -4.7236 -0.0825 -0.0825 0.8822 0.8822 5.0994 5.0994 5.2554 5.2554 5.8893 5.8893 6.2170 6.2170 7.2707 7.2707 7.4164 7.4164 8.8279 8.8279 9.0232 9.0232 9.2169 9.2169 10.1113 10.1113 k = 0.0000 0.4984-0.1836 ( 4102 PWs) bands (ev): -14.1829 -14.1829 -14.1812 -14.1812 -14.1536 -14.1536 -14.1460 -14.1460 -13.1562 -13.1562 -13.1531 -13.1531 -13.1290 -13.1290 -13.1167 -13.1167 -13.1141 -13.1141 -13.1069 -13.1069 -4.9724 -4.9724 -4.7240 -4.7240 -0.0838 -0.0838 0.8810 0.8810 5.1025 5.1025 5.2555 5.2555 5.9024 5.9024 6.2248 6.2248 7.2666 7.2666 7.4245 7.4245 8.8444 8.8444 9.0267 9.0267 9.1737 9.1737 10.1117 10.1117 k = 0.0000 0.4984-0.1836 ( 4102 PWs) bands (ev): -14.1829 -14.1829 -14.1812 -14.1812 -14.1536 -14.1536 -14.1460 -14.1460 -13.1562 -13.1562 -13.1531 -13.1531 -13.1290 -13.1290 -13.1167 -13.1167 -13.1141 -13.1141 -13.1069 -13.1069 -4.9724 -4.9724 -4.7240 -4.7240 -0.0838 -0.0838 0.8810 0.8810 5.1025 5.1025 5.2555 5.2555 5.9024 5.9024 6.2248 6.2248 7.2666 7.2666 7.4245 7.4245 8.8444 8.8444 9.0267 9.0267 9.1737 9.1737 10.1117 10.1117 k = 0.0000 0.5029-0.1714 ( 4109 PWs) bands (ev): -14.1829 -14.1829 -14.1812 -14.1812 -14.1536 -14.1536 -14.1460 -14.1460 -13.1562 -13.1562 -13.1531 -13.1531 -13.1290 -13.1290 -13.1167 -13.1167 -13.1141 -13.1141 -13.1069 -13.1069 -4.9719 -4.9719 -4.7246 -4.7246 -0.0853 -0.0853 0.8834 0.8834 5.0748 5.0748 5.2860 5.2860 5.9031 5.9031 6.2239 6.2239 7.2637 7.2637 7.4261 7.4261 8.8333 8.8333 9.0294 9.0294 9.1821 9.1821 10.1152 10.1152 k = 0.0000 0.5074-0.1591 ( 4112 PWs) bands (ev): -14.1828 -14.1828 -14.1812 -14.1812 -14.1536 -14.1536 -14.1460 -14.1460 -13.1562 -13.1562 -13.1531 -13.1531 -13.1290 -13.1290 -13.1167 -13.1167 -13.1142 -13.1142 -13.1068 -13.1068 -4.9704 -4.9704 -4.7265 -4.7265 -0.0898 -0.0898 0.8904 0.8904 5.0204 5.0204 5.3483 5.3483 5.9055 5.9055 6.2214 6.2214 7.2550 7.2550 7.4307 7.4307 8.8057 8.8057 9.0326 9.0326 9.2070 9.2070 10.1256 10.1256 k = 0.0000 0.5119-0.1469 ( 4118 PWs) bands (ev): -14.1828 -14.1828 -14.1812 -14.1812 -14.1536 -14.1536 -14.1460 -14.1460 -13.1562 -13.1562 -13.1531 -13.1531 -13.1290 -13.1290 -13.1167 -13.1167 -13.1143 -13.1143 -13.1068 -13.1068 -4.9679 -4.9679 -4.7297 -4.7297 -0.0971 -0.0971 0.9017 0.9017 4.9618 4.9618 5.4201 5.4201 5.9094 5.9094 6.2172 6.2172 7.2406 7.2406 7.4380 7.4380 8.7710 8.7710 9.0305 9.0305 9.2450 9.2450 10.1420 10.1420 k = 0.0000 0.5164-0.1346 ( 4115 PWs) bands (ev): -14.1828 -14.1828 -14.1812 -14.1812 -14.1536 -14.1536 -14.1460 -14.1460 -13.1562 -13.1562 -13.1530 -13.1530 -13.1289 -13.1289 -13.1167 -13.1167 -13.1143 -13.1143 -13.1068 -13.1068 -4.9644 -4.9644 -4.7342 -4.7342 -0.1066 -0.1066 0.9168 0.9168 4.9048 4.9048 5.4950 5.4950 5.9151 5.9151 6.2113 6.2113 7.2206 7.2206 7.4479 7.4479 8.7353 8.7353 9.0228 9.0228 9.2911 9.2911 10.1632 10.1632 k = 0.0000 0.5209-0.1224 ( 4112 PWs) bands (ev): -14.1828 -14.1828 -14.1813 -14.1813 -14.1537 -14.1537 -14.1460 -14.1460 -13.1563 -13.1563 -13.1530 -13.1530 -13.1289 -13.1289 -13.1167 -13.1167 -13.1145 -13.1145 -13.1068 -13.1068 -4.9600 -4.9600 -4.7399 -4.7399 -0.1178 -0.1178 0.9349 0.9349 4.8515 4.8515 5.5705 5.5705 5.9226 5.9226 6.2038 6.2038 7.1950 7.1950 7.4601 7.4601 8.7020 8.7020 9.0114 9.0114 9.3403 9.3403 10.1865 10.1865 k = 0.0000 0.5254-0.1102 ( 4110 PWs) bands (ev): -14.1828 -14.1828 -14.1813 -14.1813 -14.1537 -14.1537 -14.1460 -14.1460 -13.1563 -13.1563 -13.1530 -13.1530 -13.1288 -13.1288 -13.1167 -13.1167 -13.1146 -13.1146 -13.1067 -13.1067 -4.9546 -4.9546 -4.7468 -4.7468 -0.1302 -0.1302 0.9555 0.9555 4.8028 4.8028 5.6447 5.6447 5.9326 5.9326 6.1948 6.1948 7.1638 7.1638 7.4744 7.4744 8.6731 8.6731 8.9982 8.9982 9.3891 9.3891 10.2041 10.2041 k = 0.0000 0.5299-0.0979 ( 4107 PWs) bands (ev): -14.1828 -14.1828 -14.1813 -14.1813 -14.1537 -14.1537 -14.1460 -14.1460 -13.1563 -13.1563 -13.1529 -13.1529 -13.1288 -13.1288 -13.1166 -13.1166 -13.1147 -13.1147 -13.1067 -13.1067 -4.9483 -4.9483 -4.7549 -4.7549 -0.1432 -0.1432 0.9777 0.9777 4.7594 4.7594 5.7153 5.7153 5.9456 5.9456 6.1843 6.1843 7.1272 7.1272 7.4908 7.4908 8.6494 8.6494 8.9848 8.9848 9.4343 9.4343 10.1843 10.1843 k = 0.0000 0.5344-0.0857 ( 4103 PWs) bands (ev): -14.1827 -14.1827 -14.1813 -14.1813 -14.1537 -14.1537 -14.1459 -14.1459 -13.1563 -13.1563 -13.1529 -13.1529 -13.1287 -13.1287 -13.1166 -13.1166 -13.1149 -13.1149 -13.1067 -13.1067 -4.9412 -4.9412 -4.7641 -4.7641 -0.1561 -0.1561 1.0008 1.0008 4.7219 4.7219 5.7795 5.7795 5.9631 5.9631 6.1728 6.1728 7.0856 7.0856 7.5089 7.5089 8.6314 8.6314 8.9724 8.9724 9.4728 9.4728 10.1152 10.1152 k = 0.0000 0.5390-0.0734 ( 4104 PWs) bands (ev): -14.1827 -14.1827 -14.1814 -14.1814 -14.1537 -14.1537 -14.1459 -14.1459 -13.1563 -13.1563 -13.1529 -13.1529 -13.1286 -13.1286 -13.1166 -13.1166 -13.1151 -13.1151 -13.1067 -13.1067 -4.9333 -4.9333 -4.7743 -4.7743 -0.1686 -0.1686 1.0241 1.0241 4.6907 4.6907 5.8334 5.8334 5.9865 5.9865 6.1610 6.1610 7.0397 7.0397 7.5287 7.5287 8.6186 8.6186 8.9620 8.9620 9.5002 9.5002 10.0402 10.0402 k = 0.0000 0.5435-0.0612 ( 4113 PWs) bands (ev): -14.1827 -14.1827 -14.1814 -14.1814 -14.1538 -14.1538 -14.1459 -14.1459 -13.1564 -13.1564 -13.1528 -13.1528 -13.1286 -13.1286 -13.1166 -13.1166 -13.1152 -13.1152 -13.1066 -13.1066 -4.9247 -4.9247 -4.7855 -4.7855 -0.1800 -0.1800 1.0469 1.0469 4.6661 4.6661 5.8739 5.8739 6.0156 6.0156 6.1505 6.1505 6.9910 6.9910 7.5497 7.5497 8.6102 8.6102 8.9543 8.9543 9.5119 9.5119 9.9791 9.9791 k = 0.0000 0.5480-0.0490 ( 4107 PWs) bands (ev): -14.1826 -14.1826 -14.1814 -14.1814 -14.1538 -14.1538 -14.1459 -14.1459 -13.1564 -13.1564 -13.1528 -13.1528 -13.1285 -13.1285 -13.1165 -13.1165 -13.1154 -13.1154 -13.1066 -13.1066 -4.9156 -4.9156 -4.7975 -4.7975 -0.1900 -0.1900 1.0686 1.0686 4.6484 4.6484 5.9017 5.9017 6.0434 6.0434 6.1454 6.1454 6.9412 6.9412 7.5716 7.5716 8.6051 8.6051 8.9494 8.9494 9.5049 9.5049 9.9403 9.9403 k = 0.0000 0.5525-0.0367 ( 4107 PWs) bands (ev): -14.1826 -14.1826 -14.1815 -14.1815 -14.1538 -14.1538 -14.1459 -14.1459 -13.1564 -13.1564 -13.1528 -13.1528 -13.1285 -13.1285 -13.1165 -13.1165 -13.1155 -13.1155 -13.1066 -13.1066 -4.9064 -4.9064 -4.8098 -4.8098 -0.1983 -0.1983 1.0889 1.0889 4.6378 4.6378 5.9198 5.9198 6.0580 6.0580 6.1513 6.1513 6.8931 6.8931 7.5937 7.5937 8.6017 8.6017 8.9470 8.9470 9.4832 9.4832 9.9245 9.9245 k = 0.0000 0.5570-0.0245 ( 4102 PWs) bands (ev): -14.1826 -14.1826 -14.1815 -14.1815 -14.1538 -14.1538 -14.1459 -14.1459 -13.1564 -13.1564 -13.1527 -13.1527 -13.1284 -13.1284 -13.1164 -13.1164 -13.1157 -13.1157 -13.1066 -13.1066 -4.8979 -4.8979 -4.8217 -4.8217 -0.2045 -0.2045 1.1073 1.1073 4.6344 4.6344 5.9298 5.9298 6.0580 6.0580 6.1643 6.1643 6.8506 6.8506 7.6152 7.6152 8.5984 8.5984 8.9458 8.9458 9.4576 9.4576 9.9254 9.9254 k = 0.0000 0.5615-0.0122 ( 4100 PWs) bands (ev): -14.1825 -14.1825 -14.1815 -14.1815 -14.1539 -14.1539 -14.1459 -14.1459 -13.1564 -13.1564 -13.1527 -13.1527 -13.1284 -13.1284 -13.1164 -13.1164 -13.1158 -13.1158 -13.1067 -13.1067 -4.8918 -4.8918 -4.8314 -4.8314 -0.2083 -0.2083 1.1234 1.1234 4.6383 4.6383 5.9310 5.9310 6.0533 6.0533 6.1709 6.1709 6.8178 6.8178 7.6350 7.6350 8.5940 8.5940 8.9445 8.9445 9.4405 9.4405 9.9353 9.9353 k = 0.0000 0.5660 0.0000 ( 4099 PWs) bands (ev): -14.1825 -14.1825 -14.1816 -14.1816 -14.1539 -14.1539 -14.1459 -14.1459 -13.1564 -13.1564 -13.1527 -13.1527 -13.1283 -13.1283 -13.1164 -13.1164 -13.1159 -13.1159 -13.1067 -13.1067 -4.8917 -4.8917 -4.8353 -4.8353 -0.2096 -0.2096 1.1371 1.1371 4.6493 4.6493 5.9217 5.9217 6.0505 6.0505 6.1627 6.1627 6.7983 6.7983 7.6516 7.6516 8.5879 8.5879 8.9423 8.9423 9.4408 9.4408 9.9486 9.9486 k = 0.5000 0.4307 0.3672 ( 4144 PWs) bands (ev): -14.1836 -14.1836 -14.1827 -14.1827 -14.1496 -14.1496 -14.1485 -14.1485 -13.1579 -13.1579 -13.1565 -13.1565 -13.1268 -13.1268 -13.1223 -13.1223 -13.1101 -13.1101 -13.1045 -13.1045 -4.5779 -4.5779 -4.5775 -4.5775 1.2879 1.2879 1.3019 1.3019 2.8368 2.8368 2.8416 2.8416 4.6185 4.6185 4.6887 4.6887 6.0067 6.0067 6.0759 6.0759 10.3239 10.3239 10.4820 10.4820 12.6930 12.6930 12.7893 12.7893 k = 0.5000 0.4173 0.3672 ( 4140 PWs) bands (ev): -14.1836 -14.1836 -14.1827 -14.1827 -14.1496 -14.1496 -14.1485 -14.1485 -13.1578 -13.1578 -13.1564 -13.1564 -13.1269 -13.1269 -13.1224 -13.1224 -13.1100 -13.1100 -13.1045 -13.1045 -4.5827 -4.5827 -4.5823 -4.5823 1.2406 1.2406 1.2538 1.2538 2.8718 2.8718 2.8784 2.8784 4.6864 4.6864 4.7614 4.7614 6.0444 6.0444 6.1183 6.1183 10.2499 10.2499 10.4101 10.4101 12.6651 12.6651 12.7742 12.7742 k = 0.5000 0.4038 0.3672 ( 4152 PWs) bands (ev): -14.1836 -14.1836 -14.1827 -14.1827 -14.1496 -14.1496 -14.1485 -14.1485 -13.1576 -13.1576 -13.1564 -13.1564 -13.1269 -13.1269 -13.1226 -13.1226 -13.1100 -13.1100 -13.1045 -13.1045 -4.5885 -4.5885 -4.5880 -4.5880 1.1906 1.1906 1.2031 1.2031 2.9142 2.9142 2.9225 2.9225 4.7595 4.7595 4.8395 4.8395 6.0816 6.0816 6.1606 6.1606 10.1748 10.1748 10.3373 10.3373 12.6311 12.6311 12.7595 12.7595 k = 0.5000 0.3904 0.3672 ( 4148 PWs) bands (ev): -14.1836 -14.1836 -14.1826 -14.1826 -14.1496 -14.1496 -14.1485 -14.1485 -13.1575 -13.1575 -13.1563 -13.1563 -13.1270 -13.1270 -13.1227 -13.1227 -13.1099 -13.1099 -13.1045 -13.1045 -4.5951 -4.5951 -4.5947 -4.5947 1.1387 1.1387 1.1505 1.1505 2.9635 2.9635 2.9735 2.9735 4.8372 4.8372 4.9225 4.9225 6.1184 6.1184 6.2030 6.2030 10.0986 10.0986 10.2634 10.2634 12.5871 12.5871 12.7420 12.7420 k = 0.5000 0.3769 0.3672 ( 4132 PWs) bands (ev): -14.1836 -14.1836 -14.1826 -14.1826 -14.1496 -14.1496 -14.1485 -14.1485 -13.1573 -13.1573 -13.1563 -13.1563 -13.1270 -13.1270 -13.1228 -13.1228 -13.1098 -13.1098 -13.1046 -13.1046 -4.6026 -4.6026 -4.6021 -4.6021 1.0856 1.0856 1.0967 1.0967 3.0193 3.0193 3.0308 3.0308 4.9191 4.9191 5.0101 5.0101 6.1547 6.1547 6.2454 6.2454 10.0211 10.0211 10.1885 10.1885 12.5289 12.5289 12.7159 12.7159 k = 0.5000 0.3634 0.3672 ( 4126 PWs) bands (ev): -14.1836 -14.1836 -14.1826 -14.1826 -14.1496 -14.1496 -14.1485 -14.1485 -13.1571 -13.1571 -13.1562 -13.1562 -13.1271 -13.1271 -13.1230 -13.1230 -13.1097 -13.1097 -13.1047 -13.1047 -4.6109 -4.6109 -4.6104 -4.6104 1.0319 1.0319 1.0424 1.0424 3.0811 3.0811 3.0940 3.0940 5.0044 5.0044 5.1016 5.1016 6.1906 6.1906 6.2880 6.2880 9.9424 9.9424 10.1123 10.1123 12.4543 12.4543 12.6714 12.6714 k = 0.5000 0.3500 0.3672 ( 4122 PWs) bands (ev): -14.1836 -14.1836 -14.1825 -14.1825 -14.1496 -14.1496 -14.1485 -14.1485 -13.1570 -13.1570 -13.1561 -13.1561 -13.1271 -13.1271 -13.1231 -13.1231 -13.1096 -13.1096 -13.1047 -13.1047 -4.6198 -4.6198 -4.6193 -4.6193 0.9781 0.9781 0.9879 0.9879 3.1485 3.1485 3.1628 3.1628 5.0925 5.0925 5.1966 5.1966 6.2263 6.2263 6.3312 6.3312 9.8623 9.8623 10.0348 10.0348 12.3640 12.3640 12.6007 12.6007 k = 0.5000 0.3365 0.3672 ( 4130 PWs) bands (ev): -14.1835 -14.1835 -14.1825 -14.1825 -14.1495 -14.1495 -14.1486 -14.1486 -13.1568 -13.1568 -13.1560 -13.1560 -13.1271 -13.1271 -13.1233 -13.1233 -13.1095 -13.1095 -13.1048 -13.1048 -4.6294 -4.6294 -4.6289 -4.6289 0.9245 0.9245 0.9338 0.9338 3.2213 3.2213 3.2370 3.2370 5.1829 5.1829 5.2943 5.2943 6.2620 6.2620 6.3751 6.3751 9.7807 9.7807 9.9558 9.9558 12.2609 12.2609 12.5055 12.5055 k = 0.5000 0.3231 0.3672 ( 4130 PWs) bands (ev): -14.1835 -14.1835 -14.1824 -14.1824 -14.1495 -14.1495 -14.1486 -14.1486 -13.1566 -13.1566 -13.1559 -13.1559 -13.1271 -13.1271 -13.1235 -13.1235 -13.1095 -13.1095 -13.1049 -13.1049 -4.6395 -4.6395 -4.6390 -4.6390 0.8717 0.8717 0.8804 0.8804 3.2992 3.2992 3.3161 3.3161 5.2746 5.2746 5.3942 5.3942 6.2982 6.2982 6.4203 6.4203 9.6975 9.6975 9.8750 9.8750 12.1484 12.1484 12.3937 12.3937 k = 0.5000 0.3096 0.3672 ( 4130 PWs) bands (ev): -14.1835 -14.1835 -14.1824 -14.1824 -14.1495 -14.1495 -14.1486 -14.1486 -13.1564 -13.1564 -13.1557 -13.1557 -13.1272 -13.1272 -13.1236 -13.1236 -13.1094 -13.1094 -13.1050 -13.1050 -4.6500 -4.6500 -4.6495 -4.6495 0.8198 0.8198 0.8280 0.8280 3.3820 3.3820 3.4001 3.4001 5.3668 5.3668 5.4952 5.4952 6.3353 6.3353 6.4672 6.4672 9.6124 9.6124 9.7924 9.7924 12.0295 12.0295 12.2723 12.2723 k = 0.5000 0.2961 0.3672 ( 4122 PWs) bands (ev): -14.1834 -14.1834 -14.1824 -14.1824 -14.1495 -14.1495 -14.1486 -14.1486 -13.1562 -13.1562 -13.1556 -13.1556 -13.1272 -13.1272 -13.1238 -13.1238 -13.1093 -13.1093 -13.1051 -13.1051 -4.6609 -4.6609 -4.6604 -4.6604 0.7690 0.7690 0.7768 0.7768 3.4693 3.4693 3.4887 3.4887 5.4585 5.4585 5.5962 5.5962 6.3741 6.3741 6.5166 6.5166 9.5254 9.5254 9.7078 9.7078 11.9070 11.9070 12.1460 12.1460 k = 0.5000 0.2827 0.3672 ( 4122 PWs) bands (ev): -14.1834 -14.1834 -14.1823 -14.1823 -14.1495 -14.1495 -14.1487 -14.1487 -13.1560 -13.1560 -13.1555 -13.1555 -13.1272 -13.1272 -13.1239 -13.1239 -13.1092 -13.1092 -13.1052 -13.1052 -4.6720 -4.6720 -4.6715 -4.6715 0.7198 0.7198 0.7271 0.7271 3.5611 3.5611 3.5817 3.5817 5.5486 5.5486 5.6958 5.6958 6.4156 6.4156 6.5690 6.5690 9.4363 9.4363 9.6209 9.6209 11.7830 11.7830 12.0178 12.0178 k = 0.5000 0.2692 0.3672 ( 4126 PWs) bands (ev): -14.1833 -14.1833 -14.1823 -14.1823 -14.1495 -14.1495 -14.1487 -14.1487 -13.1559 -13.1559 -13.1554 -13.1554 -13.1272 -13.1272 -13.1241 -13.1241 -13.1091 -13.1091 -13.1053 -13.1053 -4.6834 -4.6834 -4.6829 -4.6829 0.6720 0.6720 0.6789 0.6789 3.6571 3.6571 3.6790 3.6790 5.6358 5.6358 5.7921 5.7921 6.4613 6.4613 6.6254 6.6254 9.3452 9.3452 9.5317 9.5317 11.6593 11.6593 11.8899 11.8899 k = 0.5000 0.2558 0.3672 ( 4122 PWs) bands (ev): -14.1833 -14.1833 -14.1823 -14.1823 -14.1495 -14.1495 -14.1487 -14.1487 -13.1557 -13.1557 -13.1553 -13.1553 -13.1272 -13.1272 -13.1243 -13.1243 -13.1090 -13.1090 -13.1054 -13.1054 -4.6947 -4.6947 -4.6943 -4.6943 0.6261 0.6261 0.6325 0.6325 3.7572 3.7572 3.7803 3.7803 5.7190 5.7190 5.8831 5.8831 6.5129 6.5129 6.6865 6.6865 9.2520 9.2520 9.4401 9.4401 11.5373 11.5373 11.7639 11.7639 k = 0.5000 0.2423 0.3672 ( 4126 PWs) bands (ev): -14.1832 -14.1832 -14.1822 -14.1822 -14.1495 -14.1495 -14.1487 -14.1487 -13.1555 -13.1555 -13.1551 -13.1551 -13.1272 -13.1272 -13.1244 -13.1244 -13.1089 -13.1089 -13.1055 -13.1055 -4.7061 -4.7061 -4.7057 -4.7057 0.5820 0.5820 0.5880 0.5880 3.8611 3.8611 3.8855 3.8855 5.7969 5.7969 5.9664 5.9664 6.5719 6.5719 6.7529 6.7529 9.1569 9.1569 9.3464 9.3464 11.4184 11.4184 11.6410 11.6410 k = 0.5000 0.2288 0.3672 ( 4122 PWs) bands (ev): -14.1832 -14.1832 -14.1822 -14.1822 -14.1495 -14.1495 -14.1488 -14.1488 -13.1553 -13.1553 -13.1550 -13.1550 -13.1272 -13.1272 -13.1246 -13.1246 -13.1089 -13.1089 -13.1056 -13.1056 -4.7174 -4.7174 -4.7170 -4.7170 0.5399 0.5399 0.5455 0.5455 3.9686 3.9686 3.9945 3.9945 5.8686 5.8686 6.0400 6.0400 6.6397 6.6397 6.8250 6.8250 9.0602 9.0602 9.2507 9.2507 11.3035 11.3035 11.5225 11.5225 k = 0.5000 0.2154 0.3672 ( 4126 PWs) bands (ev): -14.1831 -14.1831 -14.1822 -14.1822 -14.1495 -14.1495 -14.1488 -14.1488 -13.1552 -13.1552 -13.1549 -13.1549 -13.1272 -13.1272 -13.1247 -13.1247 -13.1088 -13.1088 -13.1058 -13.1058 -4.7286 -4.7286 -4.7281 -4.7281 0.4998 0.4998 0.5051 0.5051 4.0797 4.0797 4.1069 4.1069 5.9333 5.9333 6.1029 6.1029 6.7163 6.7163 6.9024 6.9024 8.9626 8.9626 9.1540 9.1540 11.1937 11.1937 11.4090 11.4090 k = 0.5000 0.2019 0.3672 ( 4130 PWs) bands (ev): -14.1831 -14.1831 -14.1822 -14.1822 -14.1495 -14.1495 -14.1488 -14.1488 -13.1550 -13.1550 -13.1548 -13.1548 -13.1271 -13.1271 -13.1249 -13.1249 -13.1087 -13.1087 -13.1059 -13.1059 -4.7394 -4.7394 -4.7390 -4.7390 0.4619 0.4619 0.4668 0.4668 4.1939 4.1939 4.2227 4.2227 5.9907 5.9907 6.1552 6.1552 6.8004 6.8004 6.9843 6.9843 8.8653 8.8653 9.0571 9.0571 11.0893 11.0893 11.3014 11.3014 k = 0.5000 0.1885 0.3672 ( 4138 PWs) bands (ev): -14.1830 -14.1830 -14.1821 -14.1821 -14.1495 -14.1495 -14.1489 -14.1489 -13.1549 -13.1549 -13.1546 -13.1546 -13.1271 -13.1271 -13.1250 -13.1250 -13.1086 -13.1086 -13.1060 -13.1060 -4.7500 -4.7500 -4.7496 -4.7496 0.4262 0.4262 0.4308 0.4308 4.3112 4.3112 4.3415 4.3415 6.0410 6.0410 6.1979 6.1979 6.8892 6.8892 7.0686 7.0686 8.7700 8.7700 8.9620 8.9620 10.9908 10.9908 11.2000 11.2000 k = 0.5000 0.1750 0.3672 ( 4138 PWs) bands (ev): -14.1830 -14.1830 -14.1821 -14.1821 -14.1495 -14.1495 -14.1489 -14.1489 -13.1547 -13.1547 -13.1545 -13.1545 -13.1271 -13.1271 -13.1252 -13.1252 -13.1085 -13.1085 -13.1061 -13.1061 -4.7601 -4.7601 -4.7597 -4.7597 0.3928 0.3928 0.3970 0.3970 4.4312 4.4312 4.4632 4.4632 6.0844 6.0844 6.2327 6.2327 6.9786 6.9786 7.1523 7.1523 8.6795 8.6795 8.8711 8.8711 10.8983 10.8983 11.1054 11.1054 k = 0.5000 0.1615 0.3672 ( 4132 PWs) bands (ev): -14.1829 -14.1829 -14.1821 -14.1821 -14.1495 -14.1495 -14.1489 -14.1489 -13.1546 -13.1546 -13.1544 -13.1544 -13.1271 -13.1271 -13.1253 -13.1253 -13.1084 -13.1084 -13.1062 -13.1062 -4.7698 -4.7698 -4.7694 -4.7694 0.3618 0.3618 0.3656 0.3656 4.5537 4.5537 4.5876 4.5876 6.1215 6.1215 6.2609 6.2609 7.0637 7.0637 7.2307 7.2307 8.5980 8.5980 8.7881 8.7881 10.8115 10.8115 11.0175 11.0175 k = 0.5000 0.1481 0.3672 ( 4132 PWs) bands (ev): -14.1828 -14.1828 -14.1821 -14.1821 -14.1495 -14.1495 -14.1490 -14.1490 -13.1545 -13.1545 -13.1543 -13.1543 -13.1270 -13.1270 -13.1255 -13.1255 -13.1083 -13.1083 -13.1063 -13.1063 -4.7789 -4.7789 -4.7786 -4.7786 0.3330 0.3330 0.3365 0.3365 4.6783 4.6783 4.7141 4.7141 6.1529 6.1529 6.2839 6.2839 7.1385 7.1385 7.2973 7.2973 8.5316 8.5316 8.7182 8.7182 10.7299 10.7299 10.9365 10.9365 k = 0.5000 0.1346 0.3672 ( 4122 PWs) bands (ev): -14.1828 -14.1828 -14.1821 -14.1821 -14.1495 -14.1495 -14.1490 -14.1490 -13.1543 -13.1543 -13.1542 -13.1542 -13.1270 -13.1270 -13.1256 -13.1256 -13.1082 -13.1082 -13.1064 -13.1064 -4.7875 -4.7875 -4.7872 -4.7872 0.3067 0.3067 0.3099 0.3099 4.8047 4.8047 4.8426 4.8426 6.1791 6.1791 6.3028 6.3028 7.1960 7.1960 7.3437 7.3437 8.4883 8.4883 8.6675 8.6675 10.6526 10.6526 10.8619 10.8619 k = 0.5000 0.1211 0.3672 ( 4122 PWs) bands (ev): -14.1827 -14.1827 -14.1821 -14.1821 -14.1495 -14.1495 -14.1490 -14.1490 -13.1542 -13.1542 -13.1541 -13.1541 -13.1270 -13.1270 -13.1257 -13.1257 -13.1081 -13.1081 -13.1065 -13.1065 -4.7954 -4.7954 -4.7951 -4.7951 0.2829 0.2829 0.2857 0.2857 4.9323 4.9323 4.9725 4.9725 6.2008 6.2008 6.3182 6.3182 7.2294 7.2294 7.3619 7.3619 8.4762 8.4762 8.6427 8.6427 10.5779 10.5779 10.7930 10.7930 k = 0.5000 0.1077 0.3672 ( 4122 PWs) bands (ev): -14.1827 -14.1827 -14.1821 -14.1821 -14.1495 -14.1495 -14.1491 -14.1491 -13.1542 -13.1542 -13.1541 -13.1541 -13.1269 -13.1269 -13.1258 -13.1258 -13.1080 -13.1080 -13.1066 -13.1066 -4.8026 -4.8026 -4.8023 -4.8023 0.2615 0.2615 0.2640 0.2640 5.0605 5.0605 5.1033 5.1033 6.2181 6.2181 6.3306 6.3306 7.2340 7.2340 7.3474 7.3474 8.4996 8.4996 8.6487 8.6487 10.5038 10.5038 10.7278 10.7278 k = 0.5000 0.0942 0.3672 ( 4118 PWs) bands (ev): -14.1826 -14.1826 -14.1821 -14.1821 -14.1495 -14.1495 -14.1491 -14.1491 -13.1541 -13.1541 -13.1540 -13.1540 -13.1269 -13.1269 -13.1259 -13.1259 -13.1079 -13.1079 -13.1067 -13.1067 -4.8091 -4.8091 -4.8088 -4.8088 0.2425 0.2425 0.2447 0.2447 5.1886 5.1886 5.2341 5.2341 6.2315 6.2315 6.3403 6.3403 7.2090 7.2090 7.3025 7.3025 8.5566 8.5566 8.6865 8.6865 10.4270 10.4270 10.6606 10.6606 k = 0.5000 0.0808 0.3672 ( 4118 PWs) bands (ev): -14.1826 -14.1826 -14.1821 -14.1821 -14.1494 -14.1494 -14.1491 -14.1491 -13.1540 -13.1540 -13.1539 -13.1539 -13.1269 -13.1269 -13.1260 -13.1260 -13.1079 -13.1079 -13.1068 -13.1068 -4.8147 -4.8147 -4.8145 -4.8145 0.2261 0.2261 0.2280 0.2280 5.3154 5.3154 5.3638 5.3638 6.2411 6.2411 6.3473 6.3473 7.1586 7.1586 7.2345 7.2345 8.6403 8.6403 8.7524 8.7524 10.3436 10.3436 10.5766 10.5766 k = 0.5000 0.0673 0.3672 ( 4110 PWs) bands (ev): -14.1825 -14.1825 -14.1822 -14.1822 -14.1494 -14.1494 -14.1492 -14.1492 -13.1539 -13.1539 -13.1539 -13.1539 -13.1268 -13.1268 -13.1261 -13.1261 -13.1078 -13.1078 -13.1069 -13.1069 -4.8196 -4.8196 -4.8194 -4.8194 0.2122 0.2122 0.2138 0.2138 5.4394 5.4394 5.4907 5.4907 6.2469 6.2469 6.3514 6.3514 7.0901 7.0901 7.1523 7.1523 8.7426 8.7426 8.8400 8.8400 10.2508 10.2508 10.4589 10.4589 k = 0.5000 0.0538 0.3672 ( 4110 PWs) bands (ev): -14.1825 -14.1825 -14.1822 -14.1822 -14.1494 -14.1494 -14.1492 -14.1492 -13.1539 -13.1539 -13.1539 -13.1539 -13.1268 -13.1268 -13.1262 -13.1262 -13.1077 -13.1077 -13.1070 -13.1070 -4.8236 -4.8236 -4.8235 -4.8235 0.2009 0.2009 0.2021 0.2021 5.5584 5.5584 5.6119 5.6119 6.2492 6.2492 6.3515 6.3515 7.0122 7.0122 7.0642 7.0642 8.8561 8.8561 8.9418 8.9418 10.1487 10.1487 10.3194 10.3194 k = 0.5000 0.0404 0.3672 ( 4106 PWs) bands (ev): -14.1824 -14.1824 -14.1822 -14.1822 -14.1494 -14.1494 -14.1492 -14.1492 -13.1539 -13.1539 -13.1538 -13.1538 -13.1267 -13.1267 -13.1263 -13.1263 -13.1076 -13.1076 -13.1071 -13.1071 -4.8268 -4.8268 -4.8267 -4.8267 0.1921 0.1921 0.1930 0.1930 5.6689 5.6689 5.7227 5.7227 6.2488 6.2488 6.3459 6.3459 6.9348 6.9348 6.9783 6.9783 8.9737 8.9737 9.0488 9.0488 10.0426 10.0426 10.1769 10.1769 k = 0.5000 0.0269 0.3672 ( 4094 PWs) bands (ev): -14.1824 -14.1824 -14.1822 -14.1822 -14.1494 -14.1494 -14.1493 -14.1493 -13.1538 -13.1538 -13.1538 -13.1538 -13.1266 -13.1266 -13.1264 -13.1264 -13.1075 -13.1075 -13.1072 -13.1072 -4.8290 -4.8290 -4.8289 -4.8289 0.1858 0.1858 0.1864 0.1864 5.7658 5.7658 5.8141 5.8141 6.2489 6.2489 6.3318 6.3318 6.8694 6.8694 6.9030 6.9030 9.0870 9.0870 9.1488 9.1488 9.9446 9.9446 10.0433 10.0433 k = 0.5000 0.0135 0.3672 ( 4092 PWs) bands (ev): -14.1823 -14.1823 -14.1823 -14.1823 -14.1493 -14.1493 -14.1493 -14.1493 -13.1538 -13.1538 -13.1538 -13.1538 -13.1266 -13.1266 -13.1265 -13.1265 -13.1074 -13.1074 -13.1072 -13.1072 -4.8304 -4.8304 -4.8303 -4.8303 0.1821 0.1821 0.1824 0.1824 5.8403 5.8403 5.8713 5.8713 6.2566 6.2566 6.3076 6.3076 6.8283 6.8283 6.8474 6.8474 9.1819 9.1819 9.2204 9.2204 9.8768 9.8768 9.9330 9.9330 k = 0.5000-0.0000 0.3672 ( 4092 PWs) bands (ev): -14.1823 -14.1823 -14.1823 -14.1823 -14.1493 -14.1493 -14.1493 -14.1493 -13.1538 -13.1538 -13.1538 -13.1538 -13.1265 -13.1265 -13.1265 -13.1265 -13.1073 -13.1073 -13.1073 -13.1073 -4.8308 -4.8308 -4.8308 -4.8308 0.1810 0.1810 0.1810 0.1810 5.8800 5.8800 5.8800 5.8800 6.2783 6.2783 6.2783 6.2783 6.8205 6.8205 6.8206 6.8206 9.2344 9.2344 9.2344 9.2344 9.8697 9.8697 9.8697 9.8697 k = 0.5000-0.0000 0.3672 ( 4092 PWs) bands (ev): -14.1823 -14.1823 -14.1823 -14.1823 -14.1493 -14.1493 -14.1493 -14.1493 -13.1538 -13.1538 -13.1538 -13.1538 -13.1265 -13.1265 -13.1265 -13.1265 -13.1073 -13.1073 -13.1073 -13.1073 -4.8308 -4.8308 -4.8308 -4.8308 0.1810 0.1810 0.1810 0.1810 5.8800 5.8800 5.8800 5.8800 6.2783 6.2783 6.2783 6.2783 6.8205 6.8205 6.8206 6.8206 9.2344 9.2344 9.2344 9.2344 9.8697 9.8697 9.8697 9.8697 k = 0.5000-0.0000 0.3536 ( 4096 PWs) bands (ev): -14.1823 -14.1823 -14.1823 -14.1823 -14.1493 -14.1493 -14.1493 -14.1493 -13.1538 -13.1538 -13.1538 -13.1538 -13.1265 -13.1265 -13.1265 -13.1265 -13.1073 -13.1073 -13.1073 -13.1073 -4.8310 -4.8310 -4.8310 -4.8310 0.1826 0.1826 0.1826 0.1826 5.8795 5.8795 5.8798 5.8798 6.2667 6.2667 6.2681 6.2681 6.8251 6.8251 6.8266 6.8266 9.2360 9.2360 9.2366 9.2366 9.8684 9.8684 9.8689 9.8689 k = 0.5000-0.0000 0.3400 ( 4096 PWs) bands (ev): -14.1823 -14.1823 -14.1823 -14.1823 -14.1493 -14.1493 -14.1493 -14.1493 -13.1538 -13.1538 -13.1538 -13.1538 -13.1265 -13.1265 -13.1265 -13.1265 -13.1074 -13.1074 -13.1074 -13.1074 -4.8315 -4.8315 -4.8315 -4.8315 0.1875 0.1875 0.1875 0.1875 5.8783 5.8783 5.8788 5.8788 6.2351 6.2351 6.2377 6.2377 6.8393 6.8393 6.8418 6.8418 9.2410 9.2410 9.2420 9.2420 9.8650 9.8650 9.8661 9.8661 k = 0.5000-0.0000 0.3264 ( 4102 PWs) bands (ev): -14.1823 -14.1823 -14.1823 -14.1823 -14.1493 -14.1493 -14.1493 -14.1493 -13.1539 -13.1539 -13.1538 -13.1538 -13.1264 -13.1264 -13.1264 -13.1264 -13.1075 -13.1075 -13.1074 -13.1074 -4.8324 -4.8324 -4.8324 -4.8324 0.1956 0.1956 0.1956 0.1956 5.8753 5.8753 5.8761 5.8761 6.1878 6.1878 6.1912 6.1912 6.8603 6.8603 6.8637 6.8637 9.2477 9.2477 9.2494 9.2494 9.8593 9.8593 9.8611 9.8611 k = 0.5000-0.0000 0.3128 ( 4106 PWs) bands (ev): -14.1823 -14.1823 -14.1823 -14.1823 -14.1494 -14.1494 -14.1494 -14.1494 -13.1539 -13.1539 -13.1538 -13.1538 -13.1264 -13.1264 -13.1263 -13.1263 -13.1075 -13.1075 -13.1075 -13.1075 -4.8336 -4.8336 -4.8336 -4.8336 0.2069 0.2069 0.2069 0.2069 5.8687 5.8687 5.8698 5.8698 6.1305 6.1305 6.1345 6.1345 6.8856 6.8856 6.8895 6.8895 9.2543 9.2543 9.2566 9.2566 9.8510 9.8510 9.8538 9.8538 k = 0.5000-0.0000 0.2992 ( 4110 PWs) bands (ev): -14.1823 -14.1823 -14.1823 -14.1823 -14.1494 -14.1494 -14.1494 -14.1494 -13.1539 -13.1539 -13.1538 -13.1538 -13.1263 -13.1263 -13.1262 -13.1262 -13.1077 -13.1077 -13.1076 -13.1076 -4.8351 -4.8351 -4.8351 -4.8351 0.2212 0.2212 0.2213 0.2213 5.8539 5.8539 5.8552 5.8552 6.0712 6.0712 6.0754 6.0754 6.9132 6.9132 6.9172 6.9172 9.2583 9.2583 9.2613 9.2613 9.8400 9.8400 9.8439 9.8439 k = 0.5000-0.0000 0.2856 ( 4120 PWs) bands (ev): -14.1823 -14.1823 -14.1822 -14.1822 -14.1494 -14.1494 -14.1494 -14.1494 -13.1540 -13.1540 -13.1538 -13.1538 -13.1262 -13.1262 -13.1261 -13.1261 -13.1078 -13.1078 -13.1077 -13.1077 -4.8370 -4.8370 -4.8370 -4.8370 0.2385 0.2385 0.2386 0.2386 5.8222 5.8222 5.8232 5.8232 6.0215 6.0215 6.0253 6.0253 6.9419 6.9419 6.9460 6.9460 9.2577 9.2577 9.2615 9.2615 9.8259 9.8259 9.8310 9.8310 k = 0.5000-0.0000 0.2720 ( 4118 PWs) bands (ev): -14.1822 -14.1822 -14.1822 -14.1822 -14.1495 -14.1495 -14.1494 -14.1494 -13.1540 -13.1540 -13.1538 -13.1538 -13.1260 -13.1260 -13.1259 -13.1259 -13.1079 -13.1079 -13.1078 -13.1078 -4.8391 -4.8391 -4.8390 -4.8390 0.2586 0.2586 0.2587 0.2587 5.7659 5.7659 5.7661 5.7661 5.9912 5.9912 5.9941 5.9941 6.9711 6.9711 6.9751 6.9751 9.2511 9.2511 9.2557 9.2557 9.8083 9.8083 9.8146 9.8146 k = 0.5000-0.0000 0.2584 ( 4114 PWs) bands (ev): -14.1822 -14.1822 -14.1822 -14.1822 -14.1495 -14.1495 -14.1495 -14.1495 -13.1541 -13.1541 -13.1538 -13.1538 -13.1259 -13.1259 -13.1258 -13.1258 -13.1081 -13.1081 -13.1080 -13.1080 -4.8414 -4.8414 -4.8414 -4.8414 0.2814 0.2814 0.2814 0.2814 5.6878 5.6878 5.6884 5.6884 5.9782 5.9782 5.9801 5.9801 7.0007 7.0007 7.0045 7.0045 9.2377 9.2377 9.2429 9.2429 9.7871 9.7871 9.7945 9.7945 k = 0.5000-0.0000 0.2448 ( 4118 PWs) bands (ev): -14.1822 -14.1822 -14.1822 -14.1822 -14.1496 -14.1496 -14.1495 -14.1495 -13.1541 -13.1541 -13.1538 -13.1538 -13.1257 -13.1257 -13.1256 -13.1256 -13.1083 -13.1083 -13.1081 -13.1081 -4.8439 -4.8439 -4.8439 -4.8439 0.3066 0.3066 0.3066 0.3066 5.5972 5.5972 5.5982 5.5982 5.9750 5.9750 5.9762 5.9762 7.0306 7.0306 7.0341 7.0341 9.2173 9.2173 9.2231 9.2231 9.7623 9.7623 9.7706 9.7706 k = 0.5000-0.0000 0.2312 ( 4120 PWs) bands (ev): -14.1822 -14.1822 -14.1821 -14.1821 -14.1496 -14.1496 -14.1496 -14.1496 -13.1541 -13.1541 -13.1538 -13.1538 -13.1255 -13.1255 -13.1254 -13.1254 -13.1085 -13.1085 -13.1083 -13.1083 -4.8466 -4.8466 -4.8466 -4.8466 0.3340 0.3340 0.3340 0.3340 5.5003 5.5003 5.5015 5.5015 5.9768 5.9768 5.9775 5.9775 7.0608 7.0608 7.0640 7.0640 9.1905 9.1905 9.1967 9.1967 9.7343 9.7343 9.7432 9.7432 k = 0.5000-0.0000 0.2176 ( 4116 PWs) bands (ev): -14.1821 -14.1821 -14.1821 -14.1821 -14.1497 -14.1497 -14.1496 -14.1496 -13.1542 -13.1542 -13.1539 -13.1539 -13.1253 -13.1253 -13.1252 -13.1252 -13.1087 -13.1087 -13.1085 -13.1085 -4.8494 -4.8494 -4.8494 -4.8494 0.3633 0.3633 0.3634 0.3634 5.4003 5.4003 5.4015 5.4015 5.9814 5.9814 5.9818 5.9818 7.0914 7.0914 7.0943 7.0943 9.1579 9.1579 9.1644 9.1644 9.7037 9.7037 9.7129 9.7129 k = 0.5000-0.0000 0.2040 ( 4110 PWs) bands (ev): -14.1821 -14.1821 -14.1821 -14.1821 -14.1497 -14.1497 -14.1497 -14.1497 -13.1542 -13.1542 -13.1539 -13.1539 -13.1251 -13.1251 -13.1250 -13.1250 -13.1089 -13.1089 -13.1088 -13.1088 -4.8524 -4.8524 -4.8524 -4.8524 0.3944 0.3944 0.3944 0.3944 5.2992 5.2992 5.3005 5.3005 5.9877 5.9877 5.9879 5.9879 7.1225 7.1225 7.1251 7.1251 9.1205 9.1205 9.1271 9.1271 9.6710 9.6710 9.6803 9.6803 k = 0.5000-0.0000 0.1904 ( 4098 PWs) bands (ev): -14.1821 -14.1821 -14.1820 -14.1820 -14.1498 -14.1498 -14.1497 -14.1497 -13.1543 -13.1543 -13.1539 -13.1539 -13.1249 -13.1249 -13.1247 -13.1247 -13.1092 -13.1092 -13.1090 -13.1090 -4.8553 -4.8553 -4.8553 -4.8553 0.4267 0.4267 0.4268 0.4268 5.1987 5.1987 5.1999 5.1999 5.9951 5.9951 5.9951 5.9951 7.1540 7.1540 7.1564 7.1564 9.0792 9.0792 9.0857 9.0857 9.6370 9.6370 9.6462 9.6462 k = 0.5000-0.0000 0.1768 ( 4098 PWs) bands (ev): -14.1820 -14.1820 -14.1820 -14.1820 -14.1498 -14.1498 -14.1498 -14.1498 -13.1543 -13.1543 -13.1540 -13.1540 -13.1246 -13.1246 -13.1245 -13.1245 -13.1094 -13.1094 -13.1092 -13.1092 -4.8583 -4.8583 -4.8583 -4.8583 0.4601 0.4601 0.4602 0.4602 5.0999 5.0999 5.1010 5.1010 6.0030 6.0030 6.0031 6.0031 7.1860 7.1860 7.1881 7.1881 9.0349 9.0349 9.0412 9.0412 9.6024 9.6024 9.6112 9.6112 k = 0.5000-0.0000 0.1632 ( 4112 PWs) bands (ev): -14.1820 -14.1820 -14.1820 -14.1820 -14.1499 -14.1499 -14.1498 -14.1498 -13.1543 -13.1543 -13.1540 -13.1540 -13.1244 -13.1244 -13.1243 -13.1243 -13.1097 -13.1097 -13.1095 -13.1095 -4.8613 -4.8613 -4.8612 -4.8612 0.4940 0.4940 0.4941 0.4941 5.0037 5.0037 5.0048 5.0048 6.0114 6.0114 6.0115 6.0115 7.2183 7.2183 7.2202 7.2202 8.9884 8.9884 8.9944 8.9944 9.5678 9.5678 9.5762 9.5762 k = 0.5000-0.0000 0.1496 ( 4104 PWs) bands (ev): -14.1820 -14.1820 -14.1819 -14.1819 -14.1499 -14.1499 -14.1499 -14.1499 -13.1544 -13.1544 -13.1541 -13.1541 -13.1241 -13.1241 -13.1240 -13.1240 -13.1099 -13.1099 -13.1097 -13.1097 -4.8641 -4.8641 -4.8641 -4.8641 0.5280 0.5280 0.5281 0.5281 4.9111 4.9111 4.9121 4.9121 6.0199 6.0199 6.0201 6.0201 7.2509 7.2509 7.2525 7.2525 8.9407 8.9407 8.9462 8.9462 9.5338 9.5338 9.5416 9.5416 k = 0.5000-0.0000 0.1360 ( 4108 PWs) bands (ev): -14.1819 -14.1819 -14.1819 -14.1819 -14.1500 -14.1500 -14.1499 -14.1499 -13.1544 -13.1544 -13.1541 -13.1541 -13.1239 -13.1239 -13.1238 -13.1238 -13.1102 -13.1102 -13.1100 -13.1100 -4.8669 -4.8669 -4.8669 -4.8669 0.5617 0.5617 0.5618 0.5618 4.8231 4.8231 4.8239 4.8239 6.0284 6.0284 6.0287 6.0287 7.2835 7.2835 7.2848 7.2848 8.8924 8.8924 8.8975 8.8975 9.5010 9.5010 9.5082 9.5082 k = 0.5000-0.0000 0.1224 ( 4106 PWs) bands (ev): -14.1819 -14.1819 -14.1819 -14.1819 -14.1500 -14.1500 -14.1500 -14.1500 -13.1544 -13.1544 -13.1541 -13.1541 -13.1236 -13.1236 -13.1235 -13.1235 -13.1104 -13.1104 -13.1103 -13.1103 -4.8695 -4.8695 -4.8695 -4.8695 0.5946 0.5946 0.5946 0.5946 4.7403 4.7403 4.7411 4.7411 6.0367 6.0367 6.0370 6.0370 7.3158 7.3158 7.3169 7.3169 8.8446 8.8446 8.8492 8.8492 9.4700 9.4700 9.4764 9.4764 k = 0.5000-0.0000 0.1088 ( 4096 PWs) bands (ev): -14.1819 -14.1819 -14.1819 -14.1819 -14.1501 -14.1501 -14.1500 -14.1500 -13.1544 -13.1544 -13.1542 -13.1542 -13.1234 -13.1234 -13.1233 -13.1233 -13.1107 -13.1107 -13.1105 -13.1105 -4.8720 -4.8720 -4.8720 -4.8720 0.6260 0.6260 0.6261 0.6261 4.6635 4.6635 4.6643 4.6643 6.0446 6.0446 6.0449 6.0449 7.3474 7.3474 7.3483 7.3483 8.7979 8.7979 8.8020 8.8020 9.4410 9.4410 9.4467 9.4467 k = 0.5000-0.0000 0.0952 ( 4100 PWs) bands (ev): -14.1819 -14.1819 -14.1818 -14.1818 -14.1501 -14.1501 -14.1501 -14.1501 -13.1545 -13.1545 -13.1542 -13.1542 -13.1232 -13.1232 -13.1231 -13.1231 -13.1109 -13.1109 -13.1107 -13.1107 -4.8742 -4.8742 -4.8742 -4.8742 0.6556 0.6556 0.6557 0.6557 4.5937 4.5937 4.5943 4.5943 6.0520 6.0520 6.0523 6.0523 7.3778 7.3778 7.3786 7.3786 8.7534 8.7534 8.7569 8.7569 9.4146 9.4146 9.4196 9.4196 k = 0.5000-0.0000 0.0816 ( 4092 PWs) bands (ev): -14.1818 -14.1818 -14.1818 -14.1818 -14.1501 -14.1501 -14.1501 -14.1501 -13.1545 -13.1545 -13.1543 -13.1543 -13.1230 -13.1230 -13.1229 -13.1229 -13.1111 -13.1111 -13.1109 -13.1109 -4.8762 -4.8762 -4.8762 -4.8762 0.6827 0.6827 0.6828 0.6828 4.5313 4.5313 4.5319 4.5319 6.0587 6.0587 6.0590 6.0590 7.4065 7.4065 7.4072 7.4072 8.7118 8.7118 8.7148 8.7148 9.3910 9.3910 9.3953 9.3953 k = 0.5000-0.0000 0.0680 ( 4092 PWs) bands (ev): -14.1818 -14.1818 -14.1818 -14.1818 -14.1502 -14.1502 -14.1502 -14.1502 -13.1545 -13.1545 -13.1543 -13.1543 -13.1228 -13.1228 -13.1227 -13.1227 -13.1113 -13.1113 -13.1111 -13.1111 -4.8779 -4.8779 -4.8779 -4.8779 0.7067 0.7067 0.7068 0.7068 4.4772 4.4772 4.4777 4.4777 6.0647 6.0647 6.0650 6.0650 7.4329 7.4329 7.4333 7.4333 8.6742 8.6742 8.6766 8.6766 9.3706 9.3706 9.3741 9.3741 k = 0.5000-0.0000 0.0544 ( 4096 PWs) bands (ev): -14.1818 -14.1818 -14.1818 -14.1818 -14.1502 -14.1502 -14.1502 -14.1502 -13.1545 -13.1545 -13.1543 -13.1543 -13.1226 -13.1226 -13.1226 -13.1226 -13.1114 -13.1114 -13.1113 -13.1113 -4.8794 -4.8794 -4.8794 -4.8794 0.7273 0.7273 0.7273 0.7273 4.4320 4.4320 4.4324 4.4324 6.0697 6.0697 6.0699 6.0699 7.4560 7.4560 7.4564 7.4564 8.6415 8.6415 8.6435 8.6435 9.3536 9.3536 9.3564 9.3564 k = 0.5000-0.0000 0.0408 ( 4100 PWs) bands (ev): -14.1818 -14.1818 -14.1818 -14.1818 -14.1502 -14.1502 -14.1502 -14.1502 -13.1545 -13.1545 -13.1544 -13.1544 -13.1225 -13.1225 -13.1224 -13.1224 -13.1115 -13.1115 -13.1115 -13.1115 -4.8805 -4.8805 -4.8805 -4.8805 0.7438 0.7438 0.7438 0.7438 4.3963 4.3963 4.3965 4.3965 6.0737 6.0737 6.0739 6.0739 7.4752 7.4752 7.4755 7.4755 8.6148 8.6148 8.6163 8.6163 9.3403 9.3403 9.3424 9.3424 k = 0.5000-0.0000 0.0272 ( 4100 PWs) bands (ev): -14.1818 -14.1818 -14.1818 -14.1818 -14.1502 -14.1502 -14.1502 -14.1502 -13.1545 -13.1545 -13.1544 -13.1544 -13.1224 -13.1224 -13.1223 -13.1223 -13.1116 -13.1116 -13.1116 -13.1116 -4.8814 -4.8814 -4.8814 -4.8814 0.7558 0.7558 0.7559 0.7559 4.3704 4.3704 4.3705 4.3705 6.0767 6.0767 6.0768 6.0768 7.4896 7.4896 7.4898 7.4898 8.5950 8.5950 8.5960 8.5960 9.3307 9.3307 9.3321 9.3321 k = 0.5000-0.0000 0.0136 ( 4106 PWs) bands (ev): -14.1818 -14.1818 -14.1818 -14.1818 -14.1502 -14.1502 -14.1502 -14.1502 -13.1545 -13.1545 -13.1544 -13.1544 -13.1223 -13.1223 -13.1223 -13.1223 -13.1117 -13.1117 -13.1116 -13.1116 -4.8819 -4.8819 -4.8819 -4.8819 0.7632 0.7632 0.7632 0.7632 4.3547 4.3547 4.3548 4.3548 6.0785 6.0785 6.0785 6.0785 7.4986 7.4986 7.4987 7.4987 8.5829 8.5829 8.5833 8.5833 9.3251 9.3251 9.3258 9.3258 k = 0.5000-0.0000-0.0000 ( 4106 PWs) bands (ev): -14.1818 -14.1818 -14.1818 -14.1818 -14.1502 -14.1502 -14.1502 -14.1502 -13.1544 -13.1544 -13.1544 -13.1544 -13.1223 -13.1223 -13.1223 -13.1223 -13.1117 -13.1117 -13.1117 -13.1117 -4.8820 -4.8820 -4.8820 -4.8820 0.7657 0.7657 0.7657 0.7657 4.3495 4.3495 4.3495 4.3495 6.0791 6.0791 6.0791 6.0791 7.5017 7.5017 7.5017 7.5017 8.5789 8.5789 8.5789 8.5789 9.3234 9.3234 9.3234 9.3234 k = 0.0000 0.0000 0.3672 ( 4120 PWs) bands (ev): -14.1829 -14.1829 -14.1821 -14.1821 -14.1560 -14.1560 -14.1464 -14.1464 -13.1560 -13.1560 -13.1546 -13.1546 -13.1307 -13.1307 -13.1190 -13.1190 -13.1136 -13.1136 -13.1083 -13.1083 -5.5475 -5.5475 -4.7629 -4.7629 0.7414 0.7414 2.6169 2.6169 4.3015 4.3015 4.8437 4.8437 5.5089 5.5089 5.9632 5.9632 6.1513 6.1513 7.1374 7.1374 8.2717 8.2717 11.1682 11.1682 11.5218 11.5218 11.8239 11.8239 k = 0.0135-0.0000 0.3672 ( 4124 PWs) bands (ev): -14.1829 -14.1829 -14.1821 -14.1821 -14.1560 -14.1560 -14.1464 -14.1464 -13.1560 -13.1560 -13.1546 -13.1546 -13.1307 -13.1307 -13.1190 -13.1190 -13.1136 -13.1136 -13.1082 -13.1082 -5.5467 -5.5467 -4.7626 -4.7626 0.7395 0.7395 2.6115 2.6115 4.3029 4.3029 4.8448 4.8448 5.5091 5.5091 5.9683 5.9683 6.1534 6.1534 7.1373 7.1373 8.2733 8.2733 11.1455 11.1455 11.5255 11.5255 11.8386 11.8386 k = 0.0270-0.0000 0.3672 ( 4124 PWs) bands (ev): -14.1829 -14.1829 -14.1821 -14.1821 -14.1560 -14.1560 -14.1464 -14.1464 -13.1560 -13.1560 -13.1545 -13.1545 -13.1307 -13.1307 -13.1189 -13.1189 -13.1137 -13.1137 -13.1082 -13.1082 -5.5445 -5.5445 -4.7617 -4.7617 0.7339 0.7339 2.5953 2.5953 4.3071 4.3071 4.8481 4.8481 5.5099 5.5099 5.9828 5.9828 6.1599 6.1599 7.1372 7.1372 8.2779 8.2779 11.0837 11.0837 11.5369 11.5369 11.8728 11.8728 k = 0.0405-0.0000 0.3672 ( 4120 PWs) bands (ev): -14.1829 -14.1829 -14.1821 -14.1821 -14.1559 -14.1559 -14.1464 -14.1464 -13.1560 -13.1560 -13.1545 -13.1545 -13.1307 -13.1307 -13.1189 -13.1189 -13.1139 -13.1139 -13.1081 -13.1081 -5.5407 -5.5407 -4.7601 -4.7601 0.7246 0.7246 2.5688 2.5688 4.3140 4.3140 4.8537 4.8537 5.5114 5.5114 6.0054 6.0054 6.1718 6.1718 7.1369 7.1369 8.2856 8.2856 10.9947 10.9947 11.5558 11.5558 11.8993 11.8993 k = 0.0541-0.0000 0.3672 ( 4126 PWs) bands (ev): -14.1829 -14.1829 -14.1821 -14.1821 -14.1559 -14.1559 -14.1464 -14.1464 -13.1559 -13.1559 -13.1545 -13.1545 -13.1307 -13.1307 -13.1187 -13.1187 -13.1141 -13.1141 -13.1079 -13.1079 -5.5353 -5.5353 -4.7581 -4.7581 0.7118 0.7118 2.5324 2.5324 4.3237 4.3237 4.8616 4.8616 5.5140 5.5140 6.0330 6.0330 6.1909 6.1909 7.1364 7.1364 8.2962 8.2962 10.8883 10.8883 11.5812 11.5812 11.8856 11.8856 k = 0.0676-0.0000 0.3672 ( 4120 PWs) bands (ev): -14.1829 -14.1829 -14.1821 -14.1821 -14.1558 -14.1558 -14.1464 -14.1464 -13.1559 -13.1559 -13.1545 -13.1545 -13.1307 -13.1307 -13.1186 -13.1186 -13.1143 -13.1143 -13.1078 -13.1078 -5.5285 -5.5285 -4.7554 -4.7554 0.6955 0.6955 2.4870 2.4870 4.3362 4.3362 4.8718 4.8718 5.5181 5.5181 6.0619 6.0619 6.2200 6.2200 7.1358 7.1358 8.3098 8.3098 10.7707 10.7707 11.6103 11.6103 11.8361 11.8361 k = 0.0811-0.0000 0.3672 ( 4128 PWs) bands (ev): -14.1829 -14.1829 -14.1821 -14.1821 -14.1557 -14.1557 -14.1464 -14.1464 -13.1558 -13.1558 -13.1545 -13.1545 -13.1306 -13.1306 -13.1184 -13.1184 -13.1146 -13.1146 -13.1076 -13.1076 -5.5202 -5.5202 -4.7523 -4.7523 0.6761 0.6761 2.4334 2.4334 4.3514 4.3514 4.8843 4.8843 5.5238 5.5238 6.0887 6.0887 6.2612 6.2612 7.1349 7.1349 8.3262 8.3262 10.6456 10.6456 11.6315 11.6315 11.7788 11.7788 k = 0.0946-0.0000 0.3672 ( 4128 PWs) bands (ev): -14.1829 -14.1829 -14.1821 -14.1821 -14.1556 -14.1556 -14.1464 -14.1464 -13.1558 -13.1558 -13.1545 -13.1545 -13.1306 -13.1306 -13.1182 -13.1182 -13.1150 -13.1150 -13.1074 -13.1074 -5.5105 -5.5105 -4.7486 -4.7486 0.6536 0.6536 2.3725 2.3725 4.3694 4.3694 4.8992 4.8992 5.5313 5.5313 6.1119 6.1119 6.3148 6.3148 7.1338 7.1338 8.3453 8.3453 10.5153 10.5153 11.6048 11.6048 11.7615 11.7615 k = 0.1081-0.0000 0.3672 ( 4122 PWs) bands (ev): -14.1829 -14.1829 -14.1820 -14.1820 -14.1555 -14.1555 -14.1465 -14.1465 -13.1557 -13.1557 -13.1545 -13.1545 -13.1306 -13.1306 -13.1180 -13.1180 -13.1153 -13.1153 -13.1073 -13.1073 -5.4993 -5.4993 -4.7446 -4.7446 0.6284 0.6284 2.3052 2.3052 4.3902 4.3902 4.9165 4.9165 5.5406 5.5406 6.1323 6.1323 6.3790 6.3790 7.1325 7.1325 8.3670 8.3670 10.3814 10.3814 11.5233 11.5233 11.7938 11.7938 k = 0.1216-0.0000 0.3672 ( 4116 PWs) bands (ev): -14.1829 -14.1829 -14.1820 -14.1820 -14.1554 -14.1554 -14.1465 -14.1465 -13.1556 -13.1556 -13.1544 -13.1544 -13.1306 -13.1306 -13.1178 -13.1178 -13.1157 -13.1157 -13.1071 -13.1071 -5.4867 -5.4867 -4.7401 -4.7401 0.6007 0.6007 2.2325 2.2325 4.4137 4.4137 4.9362 4.9362 5.5519 5.5519 6.1510 6.1510 6.4515 6.4515 7.1309 7.1309 8.3912 8.3912 10.2449 10.2449 11.4218 11.4218 11.8412 11.8412 k = 0.1351-0.0000 0.3672 ( 4120 PWs) bands (ev): -14.1829 -14.1829 -14.1820 -14.1820 -14.1553 -14.1553 -14.1465 -14.1465 -13.1556 -13.1556 -13.1544 -13.1544 -13.1305 -13.1305 -13.1175 -13.1175 -13.1161 -13.1161 -13.1069 -13.1069 -5.4728 -5.4728 -4.7354 -4.7354 0.5709 0.5709 2.1552 2.1552 4.4399 4.4399 4.9585 4.9585 5.5651 5.5651 6.1688 6.1688 6.5301 6.5301 7.1290 7.1290 8.4177 8.4177 10.1068 10.1068 11.3121 11.3121 11.8903 11.8903 k = 0.1486-0.0000 0.3672 ( 4120 PWs) bands (ev): -14.1829 -14.1829 -14.1820 -14.1820 -14.1551 -14.1551 -14.1465 -14.1465 -13.1555 -13.1555 -13.1544 -13.1544 -13.1305 -13.1305 -13.1172 -13.1172 -13.1165 -13.1165 -13.1067 -13.1067 -5.4575 -5.4575 -4.7304 -4.7304 0.5393 0.5393 2.0741 2.0741 4.4688 4.4688 4.9832 4.9832 5.5801 5.5801 6.1864 6.1864 6.6133 6.6133 7.1272 7.1272 8.4464 8.4464 9.9678 9.9678 11.1983 11.1983 11.9334 11.9334 k = 0.1622-0.0000 0.3672 ( 4116 PWs) bands (ev): -14.1828 -14.1828 -14.1820 -14.1820 -14.1550 -14.1550 -14.1466 -14.1466 -13.1554 -13.1554 -13.1543 -13.1543 -13.1305 -13.1305 -13.1170 -13.1170 -13.1168 -13.1168 -13.1066 -13.1066 -5.4409 -5.4409 -4.7253 -4.7253 0.5061 0.5061 1.9900 1.9900 4.5004 4.5004 5.0105 5.0105 5.5969 5.5969 6.2038 6.2038 6.6994 6.6994 7.1259 7.1259 8.4771 8.4771 9.8285 9.8285 11.0823 11.0823 11.9616 11.9616 k = 0.1757-0.0000 0.3672 ( 4108 PWs) bands (ev): -14.1828 -14.1828 -14.1820 -14.1820 -14.1548 -14.1548 -14.1466 -14.1466 -13.1553 -13.1553 -13.1543 -13.1543 -13.1304 -13.1304 -13.1174 -13.1174 -13.1165 -13.1165 -13.1064 -13.1064 -5.4231 -5.4231 -4.7201 -4.7201 0.4719 0.4719 1.9035 1.9035 4.5345 4.5345 5.0404 5.0404 5.6154 5.6154 6.2212 6.2212 6.7865 6.7865 7.1259 7.1259 8.5095 8.5095 9.6896 9.6896 10.9657 10.9657 11.9644 11.9644 k = 0.1892-0.0000 0.3672 ( 4108 PWs) bands (ev): -14.1828 -14.1828 -14.1820 -14.1820 -14.1546 -14.1546 -14.1466 -14.1466 -13.1552 -13.1552 -13.1543 -13.1543 -13.1303 -13.1303 -13.1178 -13.1178 -13.1162 -13.1162 -13.1062 -13.1062 -5.4041 -5.4041 -4.7150 -4.7150 0.4368 0.4368 1.8153 1.8153 4.5712 4.5712 5.0729 5.0729 5.6356 5.6356 6.2385 6.2385 6.8712 6.8712 7.1300 7.1300 8.5432 8.5432 9.5516 9.5516 10.8497 10.8497 11.9347 11.9347 k = 0.2027-0.0000 0.3672 ( 4112 PWs) bands (ev): -14.1828 -14.1828 -14.1820 -14.1820 -14.1544 -14.1544 -14.1467 -14.1467 -13.1551 -13.1551 -13.1543 -13.1543 -13.1303 -13.1303 -13.1182 -13.1182 -13.1158 -13.1158 -13.1061 -13.1061 -5.3839 -5.3839 -4.7099 -4.7099 0.4014 0.4014 1.7260 1.7260 4.6105 4.6105 5.1079 5.1079 5.6574 5.6574 6.2554 6.2554 6.9460 6.9460 7.1449 7.1449 8.5778 8.5778 9.4155 9.4155 10.7354 10.7354 11.8746 11.8746 k = 0.2162-0.0000 0.3672 ( 4108 PWs) bands (ev): -14.1828 -14.1828 -14.1820 -14.1820 -14.1542 -14.1542 -14.1467 -14.1467 -13.1550 -13.1550 -13.1542 -13.1542 -13.1302 -13.1302 -13.1187 -13.1187 -13.1154 -13.1154 -13.1060 -13.1060 -5.3627 -5.3627 -4.7051 -4.7051 0.3660 0.3660 1.6361 1.6361 4.6521 4.6521 5.1456 5.1456 5.6807 5.6807 6.2718 6.2718 6.9970 6.9970 7.1840 7.1840 8.6120 8.6120 9.2827 9.2827 10.6236 10.6236 11.7931 11.7931 k = 0.2297-0.0000 0.3672 ( 4112 PWs) bands (ev): -14.1828 -14.1828 -14.1820 -14.1820 -14.1540 -14.1540 -14.1468 -14.1468 -13.1549 -13.1549 -13.1542 -13.1542 -13.1301 -13.1301 -13.1191 -13.1191 -13.1150 -13.1150 -13.1059 -13.1059 -5.3405 -5.3405 -4.7006 -4.7006 0.3309 0.3309 1.5459 1.5459 4.6962 4.6962 5.1859 5.1859 5.7053 5.7053 6.2874 6.2874 7.0183 7.0183 7.2527 7.2527 8.6436 8.6436 9.1556 9.1556 10.5153 10.5153 11.6985 11.6985 k = 0.2432-0.0000 0.3672 ( 4118 PWs) bands (ev): -14.1828 -14.1828 -14.1820 -14.1820 -14.1538 -14.1538 -14.1468 -14.1468 -13.1548 -13.1548 -13.1542 -13.1542 -13.1300 -13.1300 -13.1195 -13.1195 -13.1146 -13.1146 -13.1058 -13.1058 -5.3173 -5.3173 -4.6965 -4.6965 0.2966 0.2966 1.4561 1.4561 4.7426 4.7426 5.2288 5.2288 5.7313 5.7313 6.3018 6.3018 7.0213 7.0213 7.3389 7.3389 8.6665 8.6665 9.0406 9.0406 10.4112 10.4112 11.5960 11.5960 k = 0.2568-0.0000 0.3672 ( 4106 PWs) bands (ev): -14.1827 -14.1827 -14.1820 -14.1820 -14.1536 -14.1536 -14.1469 -14.1469 -13.1547 -13.1547 -13.1541 -13.1541 -13.1299 -13.1299 -13.1200 -13.1200 -13.1142 -13.1142 -13.1057 -13.1057 -5.2933 -5.2933 -4.6930 -4.6930 0.2634 0.2634 1.3669 1.3669 4.7912 4.7912 5.2743 5.2743 5.7586 5.7586 6.3148 6.3148 7.0157 7.0157 7.4325 7.4325 8.6650 8.6650 8.9537 8.9537 10.3121 10.3121 11.4887 11.4887 k = 0.2703-0.0000 0.3672 ( 4106 PWs) bands (ev): -14.1827 -14.1827 -14.1820 -14.1820 -14.1533 -14.1533 -14.1470 -14.1470 -13.1546 -13.1546 -13.1541 -13.1541 -13.1298 -13.1298 -13.1204 -13.1204 -13.1138 -13.1138 -13.1056 -13.1056 -5.2685 -5.2685 -4.6902 -4.6902 0.2316 0.2316 1.2786 1.2786 4.8420 4.8420 5.3223 5.3223 5.7870 5.7870 6.3258 6.3258 7.0054 7.0054 7.5290 7.5290 8.6158 8.6158 8.9187 8.9187 10.2187 10.2187 11.3786 11.3786 k = 0.2838-0.0000 0.3672 ( 4110 PWs) bands (ev): -14.1827 -14.1827 -14.1820 -14.1820 -14.1531 -14.1531 -14.1470 -14.1470 -13.1545 -13.1545 -13.1541 -13.1541 -13.1297 -13.1297 -13.1209 -13.1209 -13.1133 -13.1133 -13.1056 -13.1056 -5.2430 -5.2430 -4.6882 -4.6882 0.2017 0.2017 1.1918 1.1918 4.8949 4.8949 5.3729 5.3729 5.8164 5.8164 6.3347 6.3347 6.9919 6.9919 7.6257 7.6257 8.5256 8.5256 8.9297 8.9297 10.1318 10.1318 11.2671 11.2671 k = 0.2973-0.0000 0.3672 ( 4106 PWs) bands (ev): -14.1827 -14.1827 -14.1820 -14.1820 -14.1529 -14.1529 -14.1471 -14.1471 -13.1544 -13.1544 -13.1540 -13.1540 -13.1295 -13.1295 -13.1213 -13.1213 -13.1129 -13.1129 -13.1055 -13.1055 -5.2169 -5.2169 -4.6870 -4.6870 0.1739 0.1739 1.1065 1.1065 4.9497 4.9497 5.4258 5.4258 5.8468 5.8468 6.3409 6.3409 6.9761 6.9761 7.7202 7.7202 8.4204 8.4204 8.9623 8.9623 10.0520 10.0520 11.1551 11.1551 k = 0.3108-0.0000 0.3672 ( 4102 PWs) bands (ev): -14.1827 -14.1827 -14.1820 -14.1820 -14.1526 -14.1526 -14.1472 -14.1472 -13.1543 -13.1543 -13.1540 -13.1540 -13.1294 -13.1294 -13.1217 -13.1217 -13.1125 -13.1125 -13.1055 -13.1055 -5.1903 -5.1903 -4.6869 -4.6869 0.1485 0.1485 1.0232 1.0232 5.0064 5.0064 5.4811 5.4811 5.8779 5.8779 6.3440 6.3440 6.9581 6.9581 7.8074 7.8074 8.3170 8.3170 9.0039 9.0039 9.9800 9.9800 11.0434 11.0434 k = 0.3243-0.0000 0.3672 ( 4098 PWs) bands (ev): -14.1826 -14.1826 -14.1820 -14.1820 -14.1524 -14.1524 -14.1473 -14.1473 -13.1543 -13.1543 -13.1540 -13.1540 -13.1292 -13.1292 -13.1221 -13.1221 -13.1121 -13.1121 -13.1055 -13.1055 -5.1633 -5.1633 -4.6879 -4.6879 0.1260 0.1260 0.9421 0.9421 5.0648 5.0648 5.5386 5.5386 5.9098 5.9098 6.3438 6.3438 6.9384 6.9384 7.8740 7.8740 8.2330 8.2330 9.0498 9.0498 9.9164 9.9164 10.9326 10.9326 k = 0.3378-0.0000 0.3672 ( 4100 PWs) bands (ev): -14.1826 -14.1826 -14.1821 -14.1821 -14.1521 -14.1521 -14.1474 -14.1474 -13.1542 -13.1542 -13.1539 -13.1539 -13.1291 -13.1291 -13.1225 -13.1225 -13.1116 -13.1116 -13.1055 -13.1055 -5.1360 -5.1360 -4.6901 -4.6901 0.1064 0.1064 0.8633 0.8633 5.1248 5.1248 5.5982 5.5982 5.9420 5.9420 6.3398 6.3398 6.9171 6.9171 7.8865 7.8865 8.2036 8.2036 9.0978 9.0978 9.8617 9.8617 10.8235 10.8235 k = 0.3514-0.0000 0.3672 ( 4100 PWs) bands (ev): -14.1826 -14.1826 -14.1821 -14.1821 -14.1519 -14.1519 -14.1475 -14.1475 -13.1541 -13.1541 -13.1539 -13.1539 -13.1289 -13.1289 -13.1229 -13.1229 -13.1112 -13.1112 -13.1056 -13.1056 -5.1086 -5.1086 -4.6936 -4.6936 0.0902 0.0902 0.7873 0.7873 5.1862 5.1862 5.6596 5.6596 5.9746 5.9746 6.3319 6.3319 6.8945 6.8945 7.8290 7.8290 8.2456 8.2456 9.1465 9.1465 9.8163 9.8163 10.7165 10.7165 k = 0.3649-0.0000 0.3672 ( 4104 PWs) bands (ev): -14.1826 -14.1826 -14.1821 -14.1821 -14.1516 -14.1516 -14.1476 -14.1476 -13.1541 -13.1541 -13.1539 -13.1539 -13.1288 -13.1288 -13.1233 -13.1233 -13.1108 -13.1108 -13.1056 -13.1056 -5.0811 -5.0811 -4.6985 -4.6985 0.0776 0.0776 0.7141 0.7141 5.2488 5.2488 5.7226 5.7226 6.0071 6.0071 6.3201 6.3201 6.8709 6.8709 7.7366 7.7366 8.3241 8.3241 9.1947 9.1947 9.7804 9.7804 10.6124 10.6124 k = 0.3784-0.0000 0.3672 ( 4108 PWs) bands (ev): -14.1825 -14.1825 -14.1821 -14.1821 -14.1514 -14.1514 -14.1478 -14.1478 -13.1540 -13.1540 -13.1539 -13.1539 -13.1286 -13.1286 -13.1237 -13.1237 -13.1104 -13.1104 -13.1057 -13.1057 -5.0537 -5.0537 -4.7049 -4.7049 0.0687 0.0687 0.6440 0.6440 5.3125 5.3125 5.7866 5.7866 6.0392 6.0392 6.3045 6.3045 6.8466 6.8466 7.6333 7.6333 8.4153 8.4153 9.2413 9.2413 9.7539 9.7539 10.5119 10.5119 k = 0.3919-0.0000 0.3672 ( 4108 PWs) bands (ev): -14.1825 -14.1825 -14.1821 -14.1821 -14.1511 -14.1511 -14.1479 -14.1479 -13.1540 -13.1540 -13.1538 -13.1538 -13.1284 -13.1284 -13.1240 -13.1240 -13.1100 -13.1100 -13.1058 -13.1058 -5.0264 -5.0264 -4.7127 -4.7127 0.0637 0.0637 0.5773 0.5773 5.3769 5.3769 5.8507 5.8507 6.0702 6.0702 6.2857 6.2857 6.8223 6.8223 7.5275 7.5275 8.5111 8.5111 9.2851 9.2851 9.7365 9.7365 10.4158 10.4158 k = 0.4054-0.0000 0.3672 ( 4108 PWs) bands (ev): -14.1825 -14.1825 -14.1821 -14.1821 -14.1509 -14.1509 -14.1481 -14.1481 -13.1540 -13.1540 -13.1538 -13.1538 -13.1282 -13.1282 -13.1244 -13.1244 -13.1096 -13.1096 -13.1059 -13.1059 -4.9995 -4.9995 -4.7221 -4.7221 0.0630 0.0630 0.5139 0.5139 5.4419 5.4419 5.9135 5.9135 6.0992 6.0992 6.2654 6.2654 6.7987 6.7987 7.4223 7.4223 8.6085 8.6085 9.3243 9.3243 9.7272 9.7272 10.3251 10.3251 k = 0.4189-0.0000 0.3672 ( 4102 PWs) bands (ev): -14.1825 -14.1825 -14.1822 -14.1822 -14.1507 -14.1507 -14.1482 -14.1482 -13.1539 -13.1539 -13.1538 -13.1538 -13.1280 -13.1280 -13.1247 -13.1247 -13.1092 -13.1092 -13.1061 -13.1061 -4.9731 -4.9731 -4.7330 -4.7330 0.0664 0.0664 0.4543 0.4543 5.5071 5.5071 5.9717 5.9717 6.1243 6.1243 6.2471 6.2471 6.7770 6.7770 7.3193 7.3193 8.7059 8.7059 9.3568 9.3568 9.7251 9.7251 10.2409 10.2409 k = 0.4324-0.0000 0.3672 ( 4106 PWs) bands (ev): -14.1824 -14.1824 -14.1822 -14.1822 -14.1504 -14.1504 -14.1484 -14.1484 -13.1539 -13.1539 -13.1538 -13.1538 -13.1278 -13.1278 -13.1250 -13.1250 -13.1089 -13.1089 -13.1062 -13.1062 -4.9472 -4.9472 -4.7456 -4.7456 0.0743 0.0743 0.3984 0.3984 5.5722 5.5722 6.0170 6.0170 6.1452 6.1452 6.2378 6.2378 6.7586 6.7586 7.2195 7.2195 8.8024 8.8024 9.3794 9.3794 9.7293 9.7293 10.1640 10.1640 k = 0.4459-0.0000 0.3672 ( 4104 PWs) bands (ev): -14.1824 -14.1824 -14.1822 -14.1822 -14.1502 -14.1502 -14.1485 -14.1485 -13.1539 -13.1539 -13.1538 -13.1538 -13.1275 -13.1275 -13.1254 -13.1254 -13.1085 -13.1085 -13.1064 -13.1064 -4.9220 -4.9220 -4.7597 -4.7597 0.0866 0.0866 0.3465 0.3465 5.6368 5.6368 6.0336 6.0336 6.1703 6.1703 6.2424 6.2424 6.7460 6.7460 7.1242 7.1242 8.8971 8.8971 9.3878 9.3878 9.7401 9.7401 10.0946 10.0946 k = 0.4595-0.0000 0.3672 ( 4096 PWs) bands (ev): -14.1824 -14.1824 -14.1822 -14.1822 -14.1500 -14.1500 -14.1487 -14.1487 -13.1538 -13.1538 -13.1538 -13.1538 -13.1273 -13.1273 -13.1257 -13.1257 -13.1082 -13.1082 -13.1066 -13.1066 -4.8977 -4.8977 -4.7753 -4.7753 0.1034 0.1034 0.2987 0.2987 5.7005 5.7005 6.0167 6.0167 6.2055 6.2055 6.2557 6.2557 6.7424 6.7424 7.0345 7.0345 8.9891 8.9891 9.3777 9.3777 9.7590 9.7590 10.0318 10.0318 k = 0.4730-0.0000 0.3672 ( 4100 PWs) bands (ev): -14.1824 -14.1824 -14.1823 -14.1823 -14.1497 -14.1497 -14.1489 -14.1489 -13.1538 -13.1538 -13.1538 -13.1538 -13.1270 -13.1270 -13.1260 -13.1260 -13.1079 -13.1079 -13.1068 -13.1068 -4.8743 -4.8743 -4.7924 -4.7924 0.1247 0.1247 0.2551 0.2551 5.7627 5.7627 5.9800 5.9800 6.2403 6.2403 6.2698 6.2698 6.7517 6.7517 6.9523 6.9523 9.0771 9.0771 9.3473 9.3473 9.7874 9.7874 9.9740 9.9740 k = 0.4865-0.0000 0.3672 ( 4092 PWs) bands (ev): -14.1823 -14.1823 -14.1823 -14.1823 -14.1495 -14.1495 -14.1491 -14.1491 -13.1538 -13.1538 -13.1538 -13.1538 -13.1268 -13.1268 -13.1262 -13.1262 -13.1076 -13.1076 -13.1071 -13.1071 -4.8520 -4.8520 -4.8109 -4.8109 0.1506 0.1506 0.2159 0.2159 5.8228 5.8228 5.9330 5.9330 6.2657 6.2657 6.2787 6.2787 6.7773 6.7773 6.8799 6.8799 9.1597 9.1597 9.2983 9.2983 9.8249 9.8249 9.9199 9.9199 k = 0.5000-0.0000 0.3672 ( 4092 PWs) bands (ev): -14.1823 -14.1823 -14.1823 -14.1823 -14.1493 -14.1493 -14.1493 -14.1493 -13.1538 -13.1538 -13.1538 -13.1538 -13.1265 -13.1265 -13.1265 -13.1265 -13.1073 -13.1073 -13.1073 -13.1073 -4.8308 -4.8308 -4.8308 -4.8308 0.1810 0.1810 0.1810 0.1810 5.8800 5.8800 5.8800 5.8800 6.2783 6.2783 6.2783 6.2783 6.8205 6.8205 6.8206 6.8206 9.2344 9.2344 9.2344 9.2344 9.8697 9.8697 9.8697 9.8697 Writing output data file SnSe.save init_run : 3.32s CPU 13.04s WALL ( 1 calls) electrons : 420.67s CPU 426.24s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.25s CPU 1.47s WALL ( 1 calls) Called by electrons: c_bands : 420.64s CPU 425.96s WALL ( 1 calls) v_of_rho : 0.04s CPU 0.96s WALL ( 1 calls) v_h : 0.01s CPU 0.01s WALL ( 1 calls) v_xc : 0.02s CPU 0.61s WALL ( 1 calls) newd : 0.40s CPU 0.44s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.05s WALL ( 300 calls) cegterg : 363.88s CPU 366.24s WALL ( 563 calls) Called by sum_band: Called by *egterg: h_psi : 181.16s CPU 186.16s WALL ( 8775 calls) s_psi : 12.66s CPU 13.13s WALL ( 8775 calls) g_psi : 0.38s CPU 0.45s WALL ( 7912 calls) cdiaghg : 118.44s CPU 116.96s WALL ( 8212 calls) cegterg:over : 33.87s CPU 31.49s WALL ( 7912 calls) cegterg:upda : 5.86s CPU 8.13s WALL ( 7912 calls) cegterg:last : 5.46s CPU 6.04s WALL ( 1463 calls) Called by h_psi: h_psi:vloc : 154.14s CPU 158.31s WALL ( 8775 calls) h_psi:vnl : 26.89s CPU 27.42s WALL ( 8775 calls) add_vuspsi : 7.48s CPU 10.12s WALL ( 8775 calls) General routines calbec : 19.39s CPU 17.22s WALL ( 8775 calls) fft : 0.28s CPU 1.18s WALL ( 19 calls) ffts : 0.01s CPU 0.03s WALL ( 4 calls) fftw : 147.46s CPU 150.54s WALL ( 841800 calls) interpolate : 0.10s CPU 0.13s WALL ( 4 calls) davcio : 0.02s CPU 3.11s WALL ( 600 calls) Parallel routines fft_scatter : 97.17s CPU 99.41s WALL ( 841823 calls) PWSCF : 8m 1.26s CPU 10m 3.19s WALL This run was terminated on: 7:34:47 21Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=