Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:50: 5 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./BaF2.save/ file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 41 26 7 1064 525 84 Max 42 27 8 1070 541 89 Sum 1507 955 283 38421 19195 3119 bravais-lattice index = 14 lattice parameter (alat) = 8.2848 a.u. unit-cell volume = 402.0986 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.284810 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) F 7.00 18.99840 F( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 339 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029499 k( 2) = ( 0.0098039 -0.0056603 0.0080049), wk = 0.0029499 k( 3) = ( 0.0196078 -0.0113206 0.0160097), wk = 0.0029499 k( 4) = ( 0.0294118 -0.0169809 0.0240146), wk = 0.0029499 k( 5) = ( 0.0392157 -0.0226412 0.0320195), wk = 0.0029499 k( 6) = ( 0.0490196 -0.0283015 0.0400243), wk = 0.0029499 k( 7) = ( 0.0588235 -0.0339618 0.0480292), wk = 0.0029499 k( 8) = ( 0.0686275 -0.0396221 0.0560341), wk = 0.0029499 k( 9) = ( 0.0784314 -0.0452824 0.0640389), wk = 0.0029499 k( 10) = ( 0.0882353 -0.0509427 0.0720438), wk = 0.0029499 k( 11) = ( 0.0980392 -0.0566030 0.0800487), wk = 0.0029499 k( 12) = ( 0.1078431 -0.0622633 0.0880536), wk = 0.0029499 k( 13) = ( 0.1176471 -0.0679236 0.0960584), wk = 0.0029499 k( 14) = ( 0.1274510 -0.0735839 0.1040633), wk = 0.0029499 k( 15) = ( 0.1372549 -0.0792442 0.1120682), wk = 0.0029499 k( 16) = ( 0.1470588 -0.0849044 0.1200730), wk = 0.0029499 k( 17) = ( 0.1568627 -0.0905648 0.1280779), wk = 0.0029499 k( 18) = ( 0.1666667 -0.0962250 0.1360828), wk = 0.0029499 k( 19) = ( 0.1764706 -0.1018853 0.1440876), wk = 0.0029499 k( 20) = ( 0.1862745 -0.1075456 0.1520925), wk = 0.0029499 k( 21) = ( 0.1960784 -0.1132059 0.1600974), wk = 0.0029499 k( 22) = ( 0.2058823 -0.1188662 0.1681022), wk = 0.0029499 k( 23) = ( 0.2156863 -0.1245265 0.1761071), wk = 0.0029499 k( 24) = ( 0.2254902 -0.1301868 0.1841120), wk = 0.0029499 k( 25) = ( 0.2352941 -0.1358471 0.1921168), wk = 0.0029499 k( 26) = ( 0.2450980 -0.1415074 0.2001217), wk = 0.0029499 k( 27) = ( 0.2549020 -0.1471677 0.2081266), wk = 0.0029499 k( 28) = ( 0.2647059 -0.1528280 0.2161314), wk = 0.0029499 k( 29) = ( 0.2745098 -0.1584883 0.2241363), wk = 0.0029499 k( 30) = ( 0.2843137 -0.1641486 0.2321412), wk = 0.0029499 k( 31) = ( 0.2941177 -0.1698089 0.2401461), wk = 0.0029499 k( 32) = ( 0.3039216 -0.1754692 0.2481509), wk = 0.0029499 k( 33) = ( 0.3137255 -0.1811295 0.2561558), wk = 0.0029499 k( 34) = ( 0.3235294 -0.1867898 0.2641607), wk = 0.0029499 k( 35) = ( 0.3333333 -0.1924501 0.2721655), wk = 0.0029499 k( 36) = ( 0.3431373 -0.1981104 0.2801704), wk = 0.0029499 k( 37) = ( 0.3529412 -0.2037707 0.2881753), wk = 0.0029499 k( 38) = ( 0.3627451 -0.2094310 0.2961801), wk = 0.0029499 k( 39) = ( 0.3725490 -0.2150913 0.3041850), wk = 0.0029499 k( 40) = ( 0.3823529 -0.2207516 0.3121899), wk = 0.0029499 k( 41) = ( 0.3921569 -0.2264119 0.3201947), wk = 0.0029499 k( 42) = ( 0.4019608 -0.2320722 0.3281996), wk = 0.0029499 k( 43) = ( 0.4117647 -0.2377325 0.3362045), wk = 0.0029499 k( 44) = ( 0.4215686 -0.2433928 0.3442093), wk = 0.0029499 k( 45) = ( 0.4313726 -0.2490531 0.3522142), wk = 0.0029499 k( 46) = ( 0.4411765 -0.2547134 0.3602191), wk = 0.0029499 k( 47) = ( 0.4509804 -0.2603736 0.3682239), wk = 0.0029499 k( 48) = ( 0.4607843 -0.2660339 0.3762288), wk = 0.0029499 k( 49) = ( 0.4705882 -0.2716942 0.3842337), wk = 0.0029499 k( 50) = ( 0.4803922 -0.2773545 0.3922386), wk = 0.0029499 k( 51) = ( 0.4901961 -0.2830148 0.4002434), wk = 0.0029499 k( 52) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0029499 k( 53) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0029499 k( 54) = ( 0.5000000 -0.2775723 0.4160992), wk = 0.0029499 k( 55) = ( 0.5000000 -0.2664694 0.4239501), wk = 0.0029499 k( 56) = ( 0.5000000 -0.2553665 0.4318011), wk = 0.0029499 k( 57) = ( 0.5000000 -0.2442636 0.4396520), wk = 0.0029499 k( 58) = ( 0.5000000 -0.2331607 0.4475029), wk = 0.0029499 k( 59) = ( 0.5000000 -0.2220578 0.4553539), wk = 0.0029499 k( 60) = ( 0.5000000 -0.2109549 0.4632048), wk = 0.0029499 k( 61) = ( 0.5000000 -0.1998520 0.4710557), wk = 0.0029499 k( 62) = ( 0.5000000 -0.1887491 0.4789066), wk = 0.0029499 k( 63) = ( 0.5000000 -0.1776462 0.4867576), wk = 0.0029499 k( 64) = ( 0.5000000 -0.1665433 0.4946085), wk = 0.0029499 k( 65) = ( 0.5000000 -0.1554405 0.5024594), wk = 0.0029499 k( 66) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0029499 k( 67) = ( 0.5000000 -0.1332347 0.5181613), wk = 0.0029499 k( 68) = ( 0.5000000 -0.1221318 0.5260122), wk = 0.0029499 k( 69) = ( 0.5000000 -0.1110289 0.5338631), wk = 0.0029499 k( 70) = ( 0.5000000 -0.0999260 0.5417141), wk = 0.0029499 k( 71) = ( 0.5000000 -0.0888231 0.5495650), wk = 0.0029499 k( 72) = ( 0.5000000 -0.0777202 0.5574159), wk = 0.0029499 k( 73) = ( 0.5000000 -0.0666173 0.5652669), wk = 0.0029499 k( 74) = ( 0.5000000 -0.0555144 0.5731178), wk = 0.0029499 k( 75) = ( 0.5000000 -0.0444116 0.5809687), wk = 0.0029499 k( 76) = ( 0.5000000 -0.0333087 0.5888197), wk = 0.0029499 k( 77) = ( 0.5000000 -0.0222058 0.5966706), wk = 0.0029499 k( 78) = ( 0.5000000 -0.0111029 0.6045215), wk = 0.0029499 k( 79) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0029499 k( 80) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0029499 k( 81) = ( 0.4930556 0.0120281 0.6123724), wk = 0.0029499 k( 82) = ( 0.4861111 0.0240563 0.6123724), wk = 0.0029499 k( 83) = ( 0.4791667 0.0360844 0.6123724), wk = 0.0029499 k( 84) = ( 0.4722222 0.0481125 0.6123724), wk = 0.0029499 k( 85) = ( 0.4652778 0.0601406 0.6123724), wk = 0.0029499 k( 86) = ( 0.4583333 0.0721688 0.6123724), wk = 0.0029499 k( 87) = ( 0.4513889 0.0841969 0.6123724), wk = 0.0029499 k( 88) = ( 0.4444444 0.0962251 0.6123724), wk = 0.0029499 k( 89) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0029499 k( 90) = ( 0.4305556 0.1202813 0.6123724), wk = 0.0029499 k( 91) = ( 0.4236111 0.1323094 0.6123724), wk = 0.0029499 k( 92) = ( 0.4166667 0.1443376 0.6123724), wk = 0.0029499 k( 93) = ( 0.4097222 0.1563657 0.6123724), wk = 0.0029499 k( 94) = ( 0.4027778 0.1683938 0.6123724), wk = 0.0029499 k( 95) = ( 0.3958333 0.1804220 0.6123724), wk = 0.0029499 k( 96) = ( 0.3888889 0.1924501 0.6123724), wk = 0.0029499 k( 97) = ( 0.3819444 0.2044782 0.6123724), wk = 0.0029499 k( 98) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0029499 k( 99) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0029499 k( 100) = ( 0.3680556 0.2124970 0.6010322), wk = 0.0029499 k( 101) = ( 0.3611111 0.2084876 0.5896920), wk = 0.0029499 k( 102) = ( 0.3541667 0.2044782 0.5783517), wk = 0.0029499 k( 103) = ( 0.3472222 0.2004688 0.5670115), wk = 0.0029499 k( 104) = ( 0.3402778 0.1964595 0.5556713), wk = 0.0029499 k( 105) = ( 0.3333333 0.1924501 0.5443311), wk = 0.0029499 k( 106) = ( 0.3263889 0.1884407 0.5329908), wk = 0.0029499 k( 107) = ( 0.3194444 0.1844313 0.5216506), wk = 0.0029499 k( 108) = ( 0.3125000 0.1804220 0.5103104), wk = 0.0029499 k( 109) = ( 0.3055556 0.1764126 0.4989701), wk = 0.0029499 k( 110) = ( 0.2986111 0.1724032 0.4876299), wk = 0.0029499 k( 111) = ( 0.2916667 0.1683938 0.4762897), wk = 0.0029499 k( 112) = ( 0.2847222 0.1643845 0.4649494), wk = 0.0029499 k( 113) = ( 0.2777778 0.1603751 0.4536092), wk = 0.0029499 k( 114) = ( 0.2708333 0.1563657 0.4422690), wk = 0.0029499 k( 115) = ( 0.2638889 0.1523563 0.4309288), wk = 0.0029499 k( 116) = ( 0.2569444 0.1483469 0.4195885), wk = 0.0029499 k( 117) = ( 0.2500000 0.1443376 0.4082483), wk = 0.0029499 k( 118) = ( 0.2430556 0.1403282 0.3969081), wk = 0.0029499 k( 119) = ( 0.2361111 0.1363188 0.3855678), wk = 0.0029499 k( 120) = ( 0.2291667 0.1323094 0.3742276), wk = 0.0029499 k( 121) = ( 0.2222222 0.1283001 0.3628874), wk = 0.0029499 k( 122) = ( 0.2152778 0.1242907 0.3515471), wk = 0.0029499 k( 123) = ( 0.2083333 0.1202813 0.3402069), wk = 0.0029499 k( 124) = ( 0.2013889 0.1162719 0.3288667), wk = 0.0029499 k( 125) = ( 0.1944444 0.1122625 0.3175265), wk = 0.0029499 k( 126) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0029499 k( 127) = ( 0.1805556 0.1042438 0.2948460), wk = 0.0029499 k( 128) = ( 0.1736111 0.1002344 0.2835058), wk = 0.0029499 k( 129) = ( 0.1666667 0.0962250 0.2721655), wk = 0.0029499 k( 130) = ( 0.1597222 0.0922157 0.2608253), wk = 0.0029499 k( 131) = ( 0.1527778 0.0882063 0.2494851), wk = 0.0029499 k( 132) = ( 0.1458333 0.0841969 0.2381448), wk = 0.0029499 k( 133) = ( 0.1388889 0.0801875 0.2268046), wk = 0.0029499 k( 134) = ( 0.1319444 0.0761782 0.2154644), wk = 0.0029499 k( 135) = ( 0.1250000 0.0721688 0.2041241), wk = 0.0029499 k( 136) = ( 0.1180556 0.0681594 0.1927839), wk = 0.0029499 k( 137) = ( 0.1111111 0.0641500 0.1814437), wk = 0.0029499 k( 138) = ( 0.1041667 0.0601407 0.1701034), wk = 0.0029499 k( 139) = ( 0.0972222 0.0561313 0.1587632), wk = 0.0029499 k( 140) = ( 0.0902778 0.0521219 0.1474230), wk = 0.0029499 k( 141) = ( 0.0833333 0.0481125 0.1360828), wk = 0.0029499 k( 142) = ( 0.0763889 0.0441031 0.1247425), wk = 0.0029499 k( 143) = ( 0.0694444 0.0400938 0.1134023), wk = 0.0029499 k( 144) = ( 0.0625000 0.0360844 0.1020621), wk = 0.0029499 k( 145) = ( 0.0555556 0.0320750 0.0907218), wk = 0.0029499 k( 146) = ( 0.0486111 0.0280656 0.0793816), wk = 0.0029499 k( 147) = ( 0.0416667 0.0240563 0.0680414), wk = 0.0029499 k( 148) = ( 0.0347222 0.0200469 0.0567011), wk = 0.0029499 k( 149) = ( 0.0277778 0.0160375 0.0453609), wk = 0.0029499 k( 150) = ( 0.0208333 0.0120281 0.0340207), wk = 0.0029499 k( 151) = ( 0.0138889 0.0080188 0.0226805), wk = 0.0029499 k( 152) = ( 0.0069444 0.0040094 0.0113402), wk = 0.0029499 k( 153) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029499 k( 154) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029499 k( 155) = ( 0.0113636 0.0065608 0.0046392), wk = 0.0029499 k( 156) = ( 0.0227273 0.0131216 0.0092784), wk = 0.0029499 k( 157) = ( 0.0340909 0.0196824 0.0139176), wk = 0.0029499 k( 158) = ( 0.0454546 0.0262432 0.0185567), wk = 0.0029499 k( 159) = ( 0.0568182 0.0328040 0.0231959), wk = 0.0029499 k( 160) = ( 0.0681818 0.0393648 0.0278351), wk = 0.0029499 k( 161) = ( 0.0795455 0.0459256 0.0324743), wk = 0.0029499 k( 162) = ( 0.0909091 0.0524864 0.0371135), wk = 0.0029499 k( 163) = ( 0.1022727 0.0590472 0.0417527), wk = 0.0029499 k( 164) = ( 0.1136364 0.0656080 0.0463918), wk = 0.0029499 k( 165) = ( 0.1250000 0.0721688 0.0510310), wk = 0.0029499 k( 166) = ( 0.1363636 0.0787296 0.0556702), wk = 0.0029499 k( 167) = ( 0.1477273 0.0852904 0.0603094), wk = 0.0029499 k( 168) = ( 0.1590909 0.0918512 0.0649486), wk = 0.0029499 k( 169) = ( 0.1704546 0.0984120 0.0695878), wk = 0.0029499 k( 170) = ( 0.1818182 0.1049728 0.0742270), wk = 0.0029499 k( 171) = ( 0.1931818 0.1115336 0.0788661), wk = 0.0029499 k( 172) = ( 0.2045454 0.1180944 0.0835053), wk = 0.0029499 k( 173) = ( 0.2159091 0.1246552 0.0881445), wk = 0.0029499 k( 174) = ( 0.2272727 0.1312160 0.0927837), wk = 0.0029499 k( 175) = ( 0.2386364 0.1377768 0.0974229), wk = 0.0029499 k( 176) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0029499 k( 177) = ( 0.2613636 0.1508984 0.1067013), wk = 0.0029499 k( 178) = ( 0.2727273 0.1574592 0.1113404), wk = 0.0029499 k( 179) = ( 0.2840909 0.1640200 0.1159796), wk = 0.0029499 k( 180) = ( 0.2954545 0.1705808 0.1206188), wk = 0.0029499 k( 181) = ( 0.3068182 0.1771416 0.1252580), wk = 0.0029499 k( 182) = ( 0.3181818 0.1837024 0.1298972), wk = 0.0029499 k( 183) = ( 0.3295455 0.1902632 0.1345364), wk = 0.0029499 k( 184) = ( 0.3409091 0.1968240 0.1391756), wk = 0.0029499 k( 185) = ( 0.3522727 0.2033848 0.1438147), wk = 0.0029499 k( 186) = ( 0.3636364 0.2099456 0.1484539), wk = 0.0029499 k( 187) = ( 0.3750000 0.2165064 0.1530931), wk = 0.0029499 k( 188) = ( 0.3863636 0.2230672 0.1577323), wk = 0.0029499 k( 189) = ( 0.3977273 0.2296279 0.1623715), wk = 0.0029499 k( 190) = ( 0.4090909 0.2361887 0.1670107), wk = 0.0029499 k( 191) = ( 0.4204545 0.2427495 0.1716499), wk = 0.0029499 k( 192) = ( 0.4318182 0.2493103 0.1762890), wk = 0.0029499 k( 193) = ( 0.4431818 0.2558711 0.1809282), wk = 0.0029499 k( 194) = ( 0.4545455 0.2624319 0.1855674), wk = 0.0029499 k( 195) = ( 0.4659091 0.2689927 0.1902066), wk = 0.0029499 k( 196) = ( 0.4772727 0.2755535 0.1948458), wk = 0.0029499 k( 197) = ( 0.4886364 0.2821143 0.1994850), wk = 0.0029499 k( 198) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0029499 k( 199) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0029499 k( 200) = ( 0.5039062 0.2773988 0.2105030), wk = 0.0029499 k( 201) = ( 0.5078125 0.2661224 0.2168819), wk = 0.0029499 k( 202) = ( 0.5117188 0.2548460 0.2232608), wk = 0.0029499 k( 203) = ( 0.5156250 0.2435696 0.2296397), wk = 0.0029499 k( 204) = ( 0.5195312 0.2322933 0.2360185), wk = 0.0029499 k( 205) = ( 0.5234375 0.2210169 0.2423974), wk = 0.0029499 k( 206) = ( 0.5273438 0.2097405 0.2487763), wk = 0.0029499 k( 207) = ( 0.5312500 0.1984642 0.2551552), wk = 0.0029499 k( 208) = ( 0.5351562 0.1871878 0.2615341), wk = 0.0029499 k( 209) = ( 0.5390625 0.1759114 0.2679129), wk = 0.0029499 k( 210) = ( 0.5429688 0.1646350 0.2742918), wk = 0.0029499 k( 211) = ( 0.5468750 0.1533587 0.2806707), wk = 0.0029499 k( 212) = ( 0.5507812 0.1420823 0.2870496), wk = 0.0029499 k( 213) = ( 0.5546875 0.1308059 0.2934285), wk = 0.0029499 k( 214) = ( 0.5585938 0.1195295 0.2998073), wk = 0.0029499 k( 215) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0029499 k( 216) = ( 0.5664062 0.0969768 0.3125651), wk = 0.0029499 k( 217) = ( 0.5703125 0.0857004 0.3189440), wk = 0.0029499 k( 218) = ( 0.5742188 0.0744241 0.3253229), wk = 0.0029499 k( 219) = ( 0.5781250 0.0631477 0.3317017), wk = 0.0029499 k( 220) = ( 0.5820312 0.0518713 0.3380806), wk = 0.0029499 k( 221) = ( 0.5859375 0.0405949 0.3444595), wk = 0.0029499 k( 222) = ( 0.5898438 0.0293186 0.3508384), wk = 0.0029499 k( 223) = ( 0.5937500 0.0180422 0.3572173), wk = 0.0029499 k( 224) = ( 0.5976562 0.0067658 0.3635961), wk = 0.0029499 k( 225) = ( 0.6015625 -0.0045105 0.3699750), wk = 0.0029499 k( 226) = ( 0.6054688 -0.0157869 0.3763539), wk = 0.0029499 k( 227) = ( 0.6093750 -0.0270633 0.3827328), wk = 0.0029499 k( 228) = ( 0.6132812 -0.0383397 0.3891117), wk = 0.0029499 k( 229) = ( 0.6171875 -0.0496160 0.3954905), wk = 0.0029499 k( 230) = ( 0.6210938 -0.0608924 0.4018694), wk = 0.0029499 k( 231) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0029499 k( 232) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0029499 k( 233) = ( 0.6180556 -0.0681594 0.4195885), wk = 0.0029499 k( 234) = ( 0.6111111 -0.0641500 0.4309288), wk = 0.0029499 k( 235) = ( 0.6041667 -0.0601407 0.4422690), wk = 0.0029499 k( 236) = ( 0.5972222 -0.0561313 0.4536092), wk = 0.0029499 k( 237) = ( 0.5902778 -0.0521219 0.4649494), wk = 0.0029499 k( 238) = ( 0.5833333 -0.0481125 0.4762897), wk = 0.0029499 k( 239) = ( 0.5763889 -0.0441031 0.4876299), wk = 0.0029499 k( 240) = ( 0.5694444 -0.0400938 0.4989701), wk = 0.0029499 k( 241) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0029499 k( 242) = ( 0.5555556 -0.0320750 0.5216506), wk = 0.0029499 k( 243) = ( 0.5486111 -0.0280656 0.5329908), wk = 0.0029499 k( 244) = ( 0.5416667 -0.0240563 0.5443310), wk = 0.0029499 k( 245) = ( 0.5347222 -0.0200469 0.5556713), wk = 0.0029499 k( 246) = ( 0.5277778 -0.0160375 0.5670115), wk = 0.0029499 k( 247) = ( 0.5208333 -0.0120281 0.5783518), wk = 0.0029499 k( 248) = ( 0.5138889 -0.0080188 0.5896920), wk = 0.0029499 k( 249) = ( 0.5069444 -0.0040094 0.6010322), wk = 0.0029499 k( 250) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0029499 k( 251) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0029499 k( 252) = ( 0.5000000 0.0080187 0.6010322), wk = 0.0029499 k( 253) = ( 0.5000000 0.0160375 0.5896920), wk = 0.0029499 k( 254) = ( 0.5000000 0.0240563 0.5783518), wk = 0.0029499 k( 255) = ( 0.5000000 0.0320750 0.5670115), wk = 0.0029499 k( 256) = ( 0.5000000 0.0400938 0.5556713), wk = 0.0029499 k( 257) = ( 0.5000000 0.0481125 0.5443310), wk = 0.0029499 k( 258) = ( 0.5000000 0.0561313 0.5329908), wk = 0.0029499 k( 259) = ( 0.5000000 0.0641500 0.5216506), wk = 0.0029499 k( 260) = ( 0.5000000 0.0721688 0.5103104), wk = 0.0029499 k( 261) = ( 0.5000000 0.0801875 0.4989701), wk = 0.0029499 k( 262) = ( 0.5000000 0.0882063 0.4876299), wk = 0.0029499 k( 263) = ( 0.5000000 0.0962250 0.4762897), wk = 0.0029499 k( 264) = ( 0.5000000 0.1042438 0.4649494), wk = 0.0029499 k( 265) = ( 0.5000000 0.1122625 0.4536092), wk = 0.0029499 k( 266) = ( 0.5000000 0.1202813 0.4422690), wk = 0.0029499 k( 267) = ( 0.5000000 0.1283001 0.4309288), wk = 0.0029499 k( 268) = ( 0.5000000 0.1363188 0.4195885), wk = 0.0029499 k( 269) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0029499 k( 270) = ( 0.5000000 0.1523563 0.3969081), wk = 0.0029499 k( 271) = ( 0.5000000 0.1603751 0.3855678), wk = 0.0029499 k( 272) = ( 0.5000000 0.1683938 0.3742276), wk = 0.0029499 k( 273) = ( 0.5000000 0.1764126 0.3628874), wk = 0.0029499 k( 274) = ( 0.5000000 0.1844313 0.3515471), wk = 0.0029499 k( 275) = ( 0.5000000 0.1924501 0.3402069), wk = 0.0029499 k( 276) = ( 0.5000000 0.2004688 0.3288667), wk = 0.0029499 k( 277) = ( 0.5000000 0.2084876 0.3175264), wk = 0.0029499 k( 278) = ( 0.5000000 0.2165064 0.3061862), wk = 0.0029499 k( 279) = ( 0.5000000 0.2245251 0.2948460), wk = 0.0029499 k( 280) = ( 0.5000000 0.2325439 0.2835058), wk = 0.0029499 k( 281) = ( 0.5000000 0.2405626 0.2721655), wk = 0.0029499 k( 282) = ( 0.5000000 0.2485814 0.2608253), wk = 0.0029499 k( 283) = ( 0.5000000 0.2566001 0.2494851), wk = 0.0029499 k( 284) = ( 0.5000000 0.2646189 0.2381448), wk = 0.0029499 k( 285) = ( 0.5000000 0.2726376 0.2268046), wk = 0.0029499 k( 286) = ( 0.5000000 0.2806564 0.2154644), wk = 0.0029499 k( 287) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0029499 k( 288) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0029499 k( 289) = ( 0.4960938 0.2864199 0.2168819), wk = 0.0029499 k( 290) = ( 0.4921875 0.2841646 0.2296397), wk = 0.0029499 k( 291) = ( 0.4882812 0.2819093 0.2423974), wk = 0.0029499 k( 292) = ( 0.4843750 0.2796540 0.2551552), wk = 0.0029499 k( 293) = ( 0.4804688 0.2773988 0.2679129), wk = 0.0029499 k( 294) = ( 0.4765625 0.2751435 0.2806707), wk = 0.0029499 k( 295) = ( 0.4726562 0.2728882 0.2934285), wk = 0.0029499 k( 296) = ( 0.4687500 0.2706329 0.3061862), wk = 0.0029499 k( 297) = ( 0.4648438 0.2683777 0.3189440), wk = 0.0029499 k( 298) = ( 0.4609375 0.2661224 0.3317017), wk = 0.0029499 k( 299) = ( 0.4570312 0.2638671 0.3444595), wk = 0.0029499 k( 300) = ( 0.4531250 0.2616118 0.3572173), wk = 0.0029499 k( 301) = ( 0.4492188 0.2593566 0.3699750), wk = 0.0029499 k( 302) = ( 0.4453125 0.2571013 0.3827328), wk = 0.0029499 k( 303) = ( 0.4414062 0.2548460 0.3954905), wk = 0.0029499 k( 304) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0029499 k( 305) = ( 0.4335938 0.2503355 0.4210060), wk = 0.0029499 k( 306) = ( 0.4296875 0.2480802 0.4337638), wk = 0.0029499 k( 307) = ( 0.4257812 0.2458249 0.4465216), wk = 0.0029499 k( 308) = ( 0.4218750 0.2435696 0.4592793), wk = 0.0029499 k( 309) = ( 0.4179688 0.2413144 0.4720371), wk = 0.0029499 k( 310) = ( 0.4140625 0.2390591 0.4847948), wk = 0.0029499 k( 311) = ( 0.4101562 0.2368038 0.4975526), wk = 0.0029499 k( 312) = ( 0.4062500 0.2345485 0.5103104), wk = 0.0029499 k( 313) = ( 0.4023438 0.2322933 0.5230681), wk = 0.0029499 k( 314) = ( 0.3984375 0.2300380 0.5358259), wk = 0.0029499 k( 315) = ( 0.3945312 0.2277827 0.5485836), wk = 0.0029499 k( 316) = ( 0.3906250 0.2255274 0.5613414), wk = 0.0029499 k( 317) = ( 0.3867188 0.2232722 0.5740992), wk = 0.0029499 k( 318) = ( 0.3828125 0.2210169 0.5868569), wk = 0.0029499 k( 319) = ( 0.3789062 0.2187616 0.5996147), wk = 0.0029499 k( 320) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0029499 k( 321) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0029499 k( 322) = ( 0.6180556 -0.0841969 0.4082483), wk = 0.0029499 k( 323) = ( 0.6111111 -0.0962250 0.4082483), wk = 0.0029499 k( 324) = ( 0.6041667 -0.1082532 0.4082483), wk = 0.0029499 k( 325) = ( 0.5972222 -0.1202813 0.4082483), wk = 0.0029499 k( 326) = ( 0.5902778 -0.1323094 0.4082483), wk = 0.0029499 k( 327) = ( 0.5833333 -0.1443376 0.4082483), wk = 0.0029499 k( 328) = ( 0.5763889 -0.1563657 0.4082483), wk = 0.0029499 k( 329) = ( 0.5694444 -0.1683938 0.4082483), wk = 0.0029499 k( 330) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0029499 k( 331) = ( 0.5555556 -0.1924501 0.4082483), wk = 0.0029499 k( 332) = ( 0.5486111 -0.2044782 0.4082483), wk = 0.0029499 k( 333) = ( 0.5416667 -0.2165064 0.4082483), wk = 0.0029499 k( 334) = ( 0.5347222 -0.2285345 0.4082483), wk = 0.0029499 k( 335) = ( 0.5277778 -0.2405626 0.4082483), wk = 0.0029499 k( 336) = ( 0.5208333 -0.2525907 0.4082483), wk = 0.0029499 k( 337) = ( 0.5138889 -0.2646189 0.4082483), wk = 0.0029499 k( 338) = ( 0.5069444 -0.2766470 0.4082483), wk = 0.0029499 k( 339) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0029499 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029499 k( 2) = ( 0.0098039 0.0000000 0.0098039), wk = 0.0029499 k( 3) = ( 0.0196078 0.0000000 0.0196078), wk = 0.0029499 k( 4) = ( 0.0294118 -0.0000000 0.0294118), wk = 0.0029499 k( 5) = ( 0.0392157 0.0000000 0.0392157), wk = 0.0029499 k( 6) = ( 0.0490196 0.0000000 0.0490196), wk = 0.0029499 k( 7) = ( 0.0588235 0.0000000 0.0588235), wk = 0.0029499 k( 8) = ( 0.0686275 -0.0000000 0.0686275), wk = 0.0029499 k( 9) = ( 0.0784314 0.0000000 0.0784314), wk = 0.0029499 k( 10) = ( 0.0882353 -0.0000000 0.0882353), wk = 0.0029499 k( 11) = ( 0.0980392 0.0000000 0.0980392), wk = 0.0029499 k( 12) = ( 0.1078431 -0.0000000 0.1078431), wk = 0.0029499 k( 13) = ( 0.1176471 0.0000000 0.1176471), wk = 0.0029499 k( 14) = ( 0.1274510 0.0000000 0.1274510), wk = 0.0029499 k( 15) = ( 0.1372549 -0.0000000 0.1372549), wk = 0.0029499 k( 16) = ( 0.1470588 -0.0000000 0.1470588), wk = 0.0029499 k( 17) = ( 0.1568627 0.0000000 0.1568627), wk = 0.0029499 k( 18) = ( 0.1666667 0.0000000 0.1666667), wk = 0.0029499 k( 19) = ( 0.1764706 -0.0000000 0.1764706), wk = 0.0029499 k( 20) = ( 0.1862745 -0.0000000 0.1862745), wk = 0.0029499 k( 21) = ( 0.1960784 0.0000000 0.1960784), wk = 0.0029499 k( 22) = ( 0.2058823 -0.0000000 0.2058823), wk = 0.0029499 k( 23) = ( 0.2156863 -0.0000000 0.2156863), wk = 0.0029499 k( 24) = ( 0.2254902 0.0000000 0.2254902), wk = 0.0029499 k( 25) = ( 0.2352941 0.0000000 0.2352941), wk = 0.0029499 k( 26) = ( 0.2450980 -0.0000000 0.2450980), wk = 0.0029499 k( 27) = ( 0.2549020 0.0000000 0.2549020), wk = 0.0029499 k( 28) = ( 0.2647059 -0.0000000 0.2647059), wk = 0.0029499 k( 29) = ( 0.2745098 -0.0000000 0.2745098), wk = 0.0029499 k( 30) = ( 0.2843137 -0.0000000 0.2843137), wk = 0.0029499 k( 31) = ( 0.2941177 -0.0000000 0.2941177), wk = 0.0029499 k( 32) = ( 0.3039216 -0.0000000 0.3039216), wk = 0.0029499 k( 33) = ( 0.3137255 0.0000000 0.3137255), wk = 0.0029499 k( 34) = ( 0.3235294 0.0000000 0.3235294), wk = 0.0029499 k( 35) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0029499 k( 36) = ( 0.3431373 -0.0000000 0.3431373), wk = 0.0029499 k( 37) = ( 0.3529412 -0.0000000 0.3529412), wk = 0.0029499 k( 38) = ( 0.3627451 -0.0000000 0.3627451), wk = 0.0029499 k( 39) = ( 0.3725490 -0.0000000 0.3725490), wk = 0.0029499 k( 40) = ( 0.3823529 0.0000000 0.3823529), wk = 0.0029499 k( 41) = ( 0.3921569 0.0000000 0.3921569), wk = 0.0029499 k( 42) = ( 0.4019608 -0.0000000 0.4019608), wk = 0.0029499 k( 43) = ( 0.4117647 -0.0000000 0.4117647), wk = 0.0029499 k( 44) = ( 0.4215686 -0.0000000 0.4215686), wk = 0.0029499 k( 45) = ( 0.4313726 -0.0000000 0.4313726), wk = 0.0029499 k( 46) = ( 0.4411765 0.0000000 0.4411765), wk = 0.0029499 k( 47) = ( 0.4509804 -0.0000000 0.4509804), wk = 0.0029499 k( 48) = ( 0.4607843 -0.0000000 0.4607843), wk = 0.0029499 k( 49) = ( 0.4705882 0.0000000 0.4705882), wk = 0.0029499 k( 50) = ( 0.4803922 -0.0000000 0.4803922), wk = 0.0029499 k( 51) = ( 0.4901961 -0.0000000 0.4901961), wk = 0.0029499 k( 52) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029499 k( 53) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029499 k( 54) = ( 0.5000000 0.0096154 0.5096154), wk = 0.0029499 k( 55) = ( 0.5000000 0.0192308 0.5192308), wk = 0.0029499 k( 56) = ( 0.5000000 0.0288461 0.5288462), wk = 0.0029499 k( 57) = ( 0.5000000 0.0384615 0.5384615), wk = 0.0029499 k( 58) = ( 0.5000000 0.0480769 0.5480769), wk = 0.0029499 k( 59) = ( 0.5000000 0.0576923 0.5576923), wk = 0.0029499 k( 60) = ( 0.5000000 0.0673077 0.5673077), wk = 0.0029499 k( 61) = ( 0.5000000 0.0769231 0.5769231), wk = 0.0029499 k( 62) = ( 0.5000000 0.0865385 0.5865385), wk = 0.0029499 k( 63) = ( 0.5000000 0.0961538 0.5961538), wk = 0.0029499 k( 64) = ( 0.5000000 0.1057692 0.6057692), wk = 0.0029499 k( 65) = ( 0.5000000 0.1153846 0.6153846), wk = 0.0029499 k( 66) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0029499 k( 67) = ( 0.5000000 0.1346154 0.6346154), wk = 0.0029499 k( 68) = ( 0.5000000 0.1442308 0.6442308), wk = 0.0029499 k( 69) = ( 0.5000000 0.1538461 0.6538462), wk = 0.0029499 k( 70) = ( 0.5000000 0.1634615 0.6634615), wk = 0.0029499 k( 71) = ( 0.5000000 0.1730769 0.6730769), wk = 0.0029499 k( 72) = ( 0.5000000 0.1826923 0.6826923), wk = 0.0029499 k( 73) = ( 0.5000000 0.1923077 0.6923077), wk = 0.0029499 k( 74) = ( 0.5000000 0.2019231 0.7019231), wk = 0.0029499 k( 75) = ( 0.5000000 0.2115385 0.7115385), wk = 0.0029499 k( 76) = ( 0.5000000 0.2211538 0.7211538), wk = 0.0029499 k( 77) = ( 0.5000000 0.2307692 0.7307692), wk = 0.0029499 k( 78) = ( 0.5000000 0.2403846 0.7403846), wk = 0.0029499 k( 79) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029499 k( 80) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029499 k( 81) = ( 0.4930556 0.2569444 0.7500000), wk = 0.0029499 k( 82) = ( 0.4861111 0.2638889 0.7500000), wk = 0.0029499 k( 83) = ( 0.4791667 0.2708333 0.7500000), wk = 0.0029499 k( 84) = ( 0.4722222 0.2777778 0.7500000), wk = 0.0029499 k( 85) = ( 0.4652778 0.2847222 0.7500000), wk = 0.0029499 k( 86) = ( 0.4583333 0.2916667 0.7500000), wk = 0.0029499 k( 87) = ( 0.4513889 0.2986111 0.7500000), wk = 0.0029499 k( 88) = ( 0.4444444 0.3055556 0.7500000), wk = 0.0029499 k( 89) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0029499 k( 90) = ( 0.4305556 0.3194444 0.7500000), wk = 0.0029499 k( 91) = ( 0.4236111 0.3263889 0.7500000), wk = 0.0029499 k( 92) = ( 0.4166667 0.3333333 0.7500000), wk = 0.0029499 k( 93) = ( 0.4097222 0.3402778 0.7500000), wk = 0.0029499 k( 94) = ( 0.4027778 0.3472222 0.7500000), wk = 0.0029499 k( 95) = ( 0.3958333 0.3541667 0.7500000), wk = 0.0029499 k( 96) = ( 0.3888889 0.3611111 0.7500000), wk = 0.0029499 k( 97) = ( 0.3819444 0.3680556 0.7500000), wk = 0.0029499 k( 98) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0029499 k( 99) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0029499 k( 100) = ( 0.3680556 0.3680556 0.7361111), wk = 0.0029499 k( 101) = ( 0.3611111 0.3611111 0.7222222), wk = 0.0029499 k( 102) = ( 0.3541667 0.3541667 0.7083333), wk = 0.0029499 k( 103) = ( 0.3472222 0.3472222 0.6944444), wk = 0.0029499 k( 104) = ( 0.3402778 0.3402778 0.6805556), wk = 0.0029499 k( 105) = ( 0.3333333 0.3333333 0.6666667), wk = 0.0029499 k( 106) = ( 0.3263889 0.3263889 0.6527778), wk = 0.0029499 k( 107) = ( 0.3194444 0.3194444 0.6388889), wk = 0.0029499 k( 108) = ( 0.3125000 0.3125000 0.6250000), wk = 0.0029499 k( 109) = ( 0.3055556 0.3055556 0.6111111), wk = 0.0029499 k( 110) = ( 0.2986111 0.2986111 0.5972222), wk = 0.0029499 k( 111) = ( 0.2916667 0.2916667 0.5833333), wk = 0.0029499 k( 112) = ( 0.2847222 0.2847222 0.5694444), wk = 0.0029499 k( 113) = ( 0.2777778 0.2777778 0.5555556), wk = 0.0029499 k( 114) = ( 0.2708333 0.2708333 0.5416667), wk = 0.0029499 k( 115) = ( 0.2638889 0.2638889 0.5277778), wk = 0.0029499 k( 116) = ( 0.2569444 0.2569444 0.5138889), wk = 0.0029499 k( 117) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0029499 k( 118) = ( 0.2430556 0.2430556 0.4861111), wk = 0.0029499 k( 119) = ( 0.2361111 0.2361111 0.4722222), wk = 0.0029499 k( 120) = ( 0.2291667 0.2291667 0.4583333), wk = 0.0029499 k( 121) = ( 0.2222222 0.2222222 0.4444444), wk = 0.0029499 k( 122) = ( 0.2152778 0.2152778 0.4305556), wk = 0.0029499 k( 123) = ( 0.2083333 0.2083333 0.4166667), wk = 0.0029499 k( 124) = ( 0.2013889 0.2013889 0.4027778), wk = 0.0029499 k( 125) = ( 0.1944444 0.1944444 0.3888889), wk = 0.0029499 k( 126) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0029499 k( 127) = ( 0.1805556 0.1805556 0.3611111), wk = 0.0029499 k( 128) = ( 0.1736111 0.1736111 0.3472222), wk = 0.0029499 k( 129) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0029499 k( 130) = ( 0.1597222 0.1597222 0.3194444), wk = 0.0029499 k( 131) = ( 0.1527778 0.1527778 0.3055556), wk = 0.0029499 k( 132) = ( 0.1458333 0.1458333 0.2916667), wk = 0.0029499 k( 133) = ( 0.1388889 0.1388889 0.2777778), wk = 0.0029499 k( 134) = ( 0.1319444 0.1319444 0.2638889), wk = 0.0029499 k( 135) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0029499 k( 136) = ( 0.1180556 0.1180556 0.2361111), wk = 0.0029499 k( 137) = ( 0.1111111 0.1111111 0.2222222), wk = 0.0029499 k( 138) = ( 0.1041667 0.1041667 0.2083333), wk = 0.0029499 k( 139) = ( 0.0972222 0.0972222 0.1944444), wk = 0.0029499 k( 140) = ( 0.0902778 0.0902778 0.1805556), wk = 0.0029499 k( 141) = ( 0.0833333 0.0833333 0.1666667), wk = 0.0029499 k( 142) = ( 0.0763889 0.0763889 0.1527778), wk = 0.0029499 k( 143) = ( 0.0694444 0.0694444 0.1388889), wk = 0.0029499 k( 144) = ( 0.0625000 0.0625000 0.1250000), wk = 0.0029499 k( 145) = ( 0.0555556 0.0555556 0.1111111), wk = 0.0029499 k( 146) = ( 0.0486111 0.0486111 0.0972222), wk = 0.0029499 k( 147) = ( 0.0416667 0.0416667 0.0833333), wk = 0.0029499 k( 148) = ( 0.0347222 0.0347222 0.0694444), wk = 0.0029499 k( 149) = ( 0.0277778 0.0277778 0.0555556), wk = 0.0029499 k( 150) = ( 0.0208333 0.0208333 0.0416667), wk = 0.0029499 k( 151) = ( 0.0138889 0.0138889 0.0277778), wk = 0.0029499 k( 152) = ( 0.0069444 0.0069444 0.0138889), wk = 0.0029499 k( 153) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029499 k( 154) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029499 k( 155) = ( 0.0113636 0.0113636 0.0113636), wk = 0.0029499 k( 156) = ( 0.0227273 0.0227273 0.0227273), wk = 0.0029499 k( 157) = ( 0.0340909 0.0340909 0.0340909), wk = 0.0029499 k( 158) = ( 0.0454546 0.0454546 0.0454546), wk = 0.0029499 k( 159) = ( 0.0568182 0.0568182 0.0568182), wk = 0.0029499 k( 160) = ( 0.0681818 0.0681818 0.0681818), wk = 0.0029499 k( 161) = ( 0.0795455 0.0795455 0.0795455), wk = 0.0029499 k( 162) = ( 0.0909091 0.0909091 0.0909091), wk = 0.0029499 k( 163) = ( 0.1022727 0.1022727 0.1022727), wk = 0.0029499 k( 164) = ( 0.1136364 0.1136364 0.1136364), wk = 0.0029499 k( 165) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0029499 k( 166) = ( 0.1363636 0.1363636 0.1363636), wk = 0.0029499 k( 167) = ( 0.1477273 0.1477273 0.1477273), wk = 0.0029499 k( 168) = ( 0.1590909 0.1590909 0.1590909), wk = 0.0029499 k( 169) = ( 0.1704546 0.1704545 0.1704546), wk = 0.0029499 k( 170) = ( 0.1818182 0.1818182 0.1818182), wk = 0.0029499 k( 171) = ( 0.1931818 0.1931818 0.1931818), wk = 0.0029499 k( 172) = ( 0.2045454 0.2045454 0.2045454), wk = 0.0029499 k( 173) = ( 0.2159091 0.2159091 0.2159091), wk = 0.0029499 k( 174) = ( 0.2272727 0.2272727 0.2272727), wk = 0.0029499 k( 175) = ( 0.2386364 0.2386364 0.2386364), wk = 0.0029499 k( 176) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0029499 k( 177) = ( 0.2613636 0.2613636 0.2613636), wk = 0.0029499 k( 178) = ( 0.2727273 0.2727273 0.2727273), wk = 0.0029499 k( 179) = ( 0.2840909 0.2840909 0.2840909), wk = 0.0029499 k( 180) = ( 0.2954545 0.2954545 0.2954545), wk = 0.0029499 k( 181) = ( 0.3068182 0.3068182 0.3068182), wk = 0.0029499 k( 182) = ( 0.3181818 0.3181818 0.3181818), wk = 0.0029499 k( 183) = ( 0.3295455 0.3295455 0.3295455), wk = 0.0029499 k( 184) = ( 0.3409091 0.3409091 0.3409091), wk = 0.0029499 k( 185) = ( 0.3522727 0.3522727 0.3522727), wk = 0.0029499 k( 186) = ( 0.3636364 0.3636364 0.3636364), wk = 0.0029499 k( 187) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0029499 k( 188) = ( 0.3863636 0.3863636 0.3863636), wk = 0.0029499 k( 189) = ( 0.3977273 0.3977273 0.3977273), wk = 0.0029499 k( 190) = ( 0.4090909 0.4090909 0.4090909), wk = 0.0029499 k( 191) = ( 0.4204545 0.4204545 0.4204545), wk = 0.0029499 k( 192) = ( 0.4318182 0.4318182 0.4318182), wk = 0.0029499 k( 193) = ( 0.4431818 0.4431818 0.4431818), wk = 0.0029499 k( 194) = ( 0.4545455 0.4545454 0.4545455), wk = 0.0029499 k( 195) = ( 0.4659091 0.4659091 0.4659091), wk = 0.0029499 k( 196) = ( 0.4772727 0.4772727 0.4772727), wk = 0.0029499 k( 197) = ( 0.4886364 0.4886364 0.4886364), wk = 0.0029499 k( 198) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029499 k( 199) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029499 k( 200) = ( 0.5039062 0.4921875 0.5039062), wk = 0.0029499 k( 201) = ( 0.5078125 0.4843750 0.5078125), wk = 0.0029499 k( 202) = ( 0.5117188 0.4765625 0.5117188), wk = 0.0029499 k( 203) = ( 0.5156250 0.4687500 0.5156250), wk = 0.0029499 k( 204) = ( 0.5195312 0.4609375 0.5195312), wk = 0.0029499 k( 205) = ( 0.5234375 0.4531250 0.5234375), wk = 0.0029499 k( 206) = ( 0.5273438 0.4453125 0.5273438), wk = 0.0029499 k( 207) = ( 0.5312500 0.4375000 0.5312500), wk = 0.0029499 k( 208) = ( 0.5351562 0.4296875 0.5351562), wk = 0.0029499 k( 209) = ( 0.5390625 0.4218750 0.5390625), wk = 0.0029499 k( 210) = ( 0.5429688 0.4140625 0.5429688), wk = 0.0029499 k( 211) = ( 0.5468750 0.4062500 0.5468750), wk = 0.0029499 k( 212) = ( 0.5507812 0.3984375 0.5507812), wk = 0.0029499 k( 213) = ( 0.5546875 0.3906250 0.5546875), wk = 0.0029499 k( 214) = ( 0.5585938 0.3828125 0.5585938), wk = 0.0029499 k( 215) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0029499 k( 216) = ( 0.5664062 0.3671875 0.5664062), wk = 0.0029499 k( 217) = ( 0.5703125 0.3593750 0.5703125), wk = 0.0029499 k( 218) = ( 0.5742188 0.3515625 0.5742188), wk = 0.0029499 k( 219) = ( 0.5781250 0.3437500 0.5781250), wk = 0.0029499 k( 220) = ( 0.5820312 0.3359375 0.5820312), wk = 0.0029499 k( 221) = ( 0.5859375 0.3281250 0.5859375), wk = 0.0029499 k( 222) = ( 0.5898438 0.3203125 0.5898438), wk = 0.0029499 k( 223) = ( 0.5937500 0.3125000 0.5937500), wk = 0.0029499 k( 224) = ( 0.5976562 0.3046875 0.5976562), wk = 0.0029499 k( 225) = ( 0.6015625 0.2968750 0.6015625), wk = 0.0029499 k( 226) = ( 0.6054688 0.2890625 0.6054688), wk = 0.0029499 k( 227) = ( 0.6093750 0.2812500 0.6093750), wk = 0.0029499 k( 228) = ( 0.6132812 0.2734375 0.6132812), wk = 0.0029499 k( 229) = ( 0.6171875 0.2656250 0.6171875), wk = 0.0029499 k( 230) = ( 0.6210938 0.2578125 0.6210938), wk = 0.0029499 k( 231) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0029499 k( 232) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0029499 k( 233) = ( 0.6180556 0.2500000 0.6319444), wk = 0.0029499 k( 234) = ( 0.6111111 0.2500000 0.6388889), wk = 0.0029499 k( 235) = ( 0.6041667 0.2500000 0.6458333), wk = 0.0029499 k( 236) = ( 0.5972222 0.2500000 0.6527778), wk = 0.0029499 k( 237) = ( 0.5902778 0.2500000 0.6597222), wk = 0.0029499 k( 238) = ( 0.5833333 0.2500000 0.6666667), wk = 0.0029499 k( 239) = ( 0.5763889 0.2500000 0.6736111), wk = 0.0029499 k( 240) = ( 0.5694444 0.2500000 0.6805556), wk = 0.0029499 k( 241) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0029499 k( 242) = ( 0.5555556 0.2500000 0.6944444), wk = 0.0029499 k( 243) = ( 0.5486111 0.2500000 0.7013889), wk = 0.0029499 k( 244) = ( 0.5416667 0.2500000 0.7083333), wk = 0.0029499 k( 245) = ( 0.5347222 0.2500000 0.7152778), wk = 0.0029499 k( 246) = ( 0.5277778 0.2500000 0.7222222), wk = 0.0029499 k( 247) = ( 0.5208333 0.2500000 0.7291667), wk = 0.0029499 k( 248) = ( 0.5138889 0.2500000 0.7361111), wk = 0.0029499 k( 249) = ( 0.5069444 0.2500000 0.7430556), wk = 0.0029499 k( 250) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029499 k( 251) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0029499 k( 252) = ( 0.5000000 0.2569444 0.7430556), wk = 0.0029499 k( 253) = ( 0.5000000 0.2638889 0.7361111), wk = 0.0029499 k( 254) = ( 0.5000000 0.2708333 0.7291667), wk = 0.0029499 k( 255) = ( 0.5000000 0.2777778 0.7222222), wk = 0.0029499 k( 256) = ( 0.5000000 0.2847222 0.7152778), wk = 0.0029499 k( 257) = ( 0.5000000 0.2916667 0.7083333), wk = 0.0029499 k( 258) = ( 0.5000000 0.2986111 0.7013889), wk = 0.0029499 k( 259) = ( 0.5000000 0.3055556 0.6944444), wk = 0.0029499 k( 260) = ( 0.5000000 0.3125000 0.6875000), wk = 0.0029499 k( 261) = ( 0.5000000 0.3194444 0.6805556), wk = 0.0029499 k( 262) = ( 0.5000000 0.3263889 0.6736111), wk = 0.0029499 k( 263) = ( 0.5000000 0.3333333 0.6666667), wk = 0.0029499 k( 264) = ( 0.5000000 0.3402778 0.6597222), wk = 0.0029499 k( 265) = ( 0.5000000 0.3472222 0.6527778), wk = 0.0029499 k( 266) = ( 0.5000000 0.3541667 0.6458333), wk = 0.0029499 k( 267) = ( 0.5000000 0.3611111 0.6388889), wk = 0.0029499 k( 268) = ( 0.5000000 0.3680556 0.6319444), wk = 0.0029499 k( 269) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0029499 k( 270) = ( 0.5000000 0.3819444 0.6180556), wk = 0.0029499 k( 271) = ( 0.5000000 0.3888889 0.6111111), wk = 0.0029499 k( 272) = ( 0.5000000 0.3958333 0.6041667), wk = 0.0029499 k( 273) = ( 0.5000000 0.4027778 0.5972222), wk = 0.0029499 k( 274) = ( 0.5000000 0.4097222 0.5902778), wk = 0.0029499 k( 275) = ( 0.5000000 0.4166667 0.5833333), wk = 0.0029499 k( 276) = ( 0.5000000 0.4236111 0.5763889), wk = 0.0029499 k( 277) = ( 0.5000000 0.4305556 0.5694444), wk = 0.0029499 k( 278) = ( 0.5000000 0.4375000 0.5625000), wk = 0.0029499 k( 279) = ( 0.5000000 0.4444444 0.5555556), wk = 0.0029499 k( 280) = ( 0.5000000 0.4513889 0.5486111), wk = 0.0029499 k( 281) = ( 0.5000000 0.4583333 0.5416667), wk = 0.0029499 k( 282) = ( 0.5000000 0.4652778 0.5347222), wk = 0.0029499 k( 283) = ( 0.5000000 0.4722222 0.5277778), wk = 0.0029499 k( 284) = ( 0.5000000 0.4791667 0.5208333), wk = 0.0029499 k( 285) = ( 0.5000000 0.4861111 0.5138889), wk = 0.0029499 k( 286) = ( 0.5000000 0.4930556 0.5069444), wk = 0.0029499 k( 287) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029499 k( 288) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029499 k( 289) = ( 0.4960938 0.4960937 0.5078125), wk = 0.0029499 k( 290) = ( 0.4921875 0.4921875 0.5156250), wk = 0.0029499 k( 291) = ( 0.4882812 0.4882812 0.5234375), wk = 0.0029499 k( 292) = ( 0.4843750 0.4843750 0.5312500), wk = 0.0029499 k( 293) = ( 0.4804688 0.4804687 0.5390625), wk = 0.0029499 k( 294) = ( 0.4765625 0.4765625 0.5468750), wk = 0.0029499 k( 295) = ( 0.4726562 0.4726562 0.5546875), wk = 0.0029499 k( 296) = ( 0.4687500 0.4687500 0.5625000), wk = 0.0029499 k( 297) = ( 0.4648438 0.4648437 0.5703125), wk = 0.0029499 k( 298) = ( 0.4609375 0.4609375 0.5781250), wk = 0.0029499 k( 299) = ( 0.4570312 0.4570312 0.5859375), wk = 0.0029499 k( 300) = ( 0.4531250 0.4531250 0.5937500), wk = 0.0029499 k( 301) = ( 0.4492188 0.4492187 0.6015625), wk = 0.0029499 k( 302) = ( 0.4453125 0.4453125 0.6093750), wk = 0.0029499 k( 303) = ( 0.4414062 0.4414062 0.6171875), wk = 0.0029499 k( 304) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0029499 k( 305) = ( 0.4335938 0.4335937 0.6328125), wk = 0.0029499 k( 306) = ( 0.4296875 0.4296875 0.6406250), wk = 0.0029499 k( 307) = ( 0.4257812 0.4257812 0.6484375), wk = 0.0029499 k( 308) = ( 0.4218750 0.4218750 0.6562500), wk = 0.0029499 k( 309) = ( 0.4179688 0.4179687 0.6640625), wk = 0.0029499 k( 310) = ( 0.4140625 0.4140625 0.6718750), wk = 0.0029499 k( 311) = ( 0.4101562 0.4101562 0.6796875), wk = 0.0029499 k( 312) = ( 0.4062500 0.4062500 0.6875000), wk = 0.0029499 k( 313) = ( 0.4023438 0.4023438 0.6953125), wk = 0.0029499 k( 314) = ( 0.3984375 0.3984375 0.7031250), wk = 0.0029499 k( 315) = ( 0.3945312 0.3945312 0.7109375), wk = 0.0029499 k( 316) = ( 0.3906250 0.3906250 0.7187500), wk = 0.0029499 k( 317) = ( 0.3867188 0.3867188 0.7265625), wk = 0.0029499 k( 318) = ( 0.3828125 0.3828125 0.7343750), wk = 0.0029499 k( 319) = ( 0.3789062 0.3789062 0.7421875), wk = 0.0029499 k( 320) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0029499 k( 321) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0029499 k( 322) = ( 0.6180556 0.2361111 0.6180556), wk = 0.0029499 k( 323) = ( 0.6111111 0.2222222 0.6111111), wk = 0.0029499 k( 324) = ( 0.6041667 0.2083333 0.6041667), wk = 0.0029499 k( 325) = ( 0.5972222 0.1944444 0.5972222), wk = 0.0029499 k( 326) = ( 0.5902778 0.1805556 0.5902778), wk = 0.0029499 k( 327) = ( 0.5833333 0.1666667 0.5833333), wk = 0.0029499 k( 328) = ( 0.5763889 0.1527778 0.5763889), wk = 0.0029499 k( 329) = ( 0.5694444 0.1388889 0.5694444), wk = 0.0029499 k( 330) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0029499 k( 331) = ( 0.5555556 0.1111111 0.5555556), wk = 0.0029499 k( 332) = ( 0.5486111 0.0972222 0.5486111), wk = 0.0029499 k( 333) = ( 0.5416667 0.0833333 0.5416667), wk = 0.0029499 k( 334) = ( 0.5347222 0.0694444 0.5347222), wk = 0.0029499 k( 335) = ( 0.5277778 0.0555556 0.5277778), wk = 0.0029499 k( 336) = ( 0.5208333 0.0416667 0.5208333), wk = 0.0029499 k( 337) = ( 0.5138889 0.0277778 0.5138889), wk = 0.0029499 k( 338) = ( 0.5069444 0.0138889 0.5069444), wk = 0.0029499 k( 339) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029499 Dense grid: 38421 G-vectors FFT dimensions: ( 48, 48, 48) Smooth grid: 19195 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 142, 32) NL pseudopotentials 0.07 Mb ( 71, 63) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1065) G-vector shells 0.00 Mb ( 305) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.28 Mb ( 142, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.06 Mb ( 63, 2, 32) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./BaF2.save/charge-density.dat Starting wfc are 26 randomized atomic wfcs + 6 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.8 secs Computing kpt #: 2 total cpu time spent up to now is 2.0 secs Computing kpt #: 3 total cpu time spent up to now is 2.2 secs Computing kpt #: 4 total cpu time spent up to now is 2.3 secs Computing kpt #: 5 total cpu time spent up to now is 2.5 secs Computing kpt #: 6 total cpu time spent up to now is 2.7 secs Computing kpt #: 7 total cpu time spent up to now is 2.9 secs Computing kpt #: 8 total cpu time spent up to now is 3.1 secs Computing kpt #: 9 total cpu time spent up to now is 3.3 secs Computing kpt #: 10 total cpu time spent up to now is 3.5 secs Computing kpt #: 11 total cpu time spent up to now is 3.7 secs Computing kpt #: 12 total cpu time spent up to now is 3.8 secs Computing kpt #: 13 total cpu time spent up to now is 4.0 secs Computing kpt #: 14 total cpu time 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to now is 55.1 secs Computing kpt #: 293 total cpu time spent up to now is 55.3 secs Computing kpt #: 294 total cpu time spent up to now is 55.4 secs Computing kpt #: 295 total cpu time spent up to now is 55.6 secs Computing kpt #: 296 total cpu time spent up to now is 55.8 secs Computing kpt #: 297 total cpu time spent up to now is 56.0 secs Computing kpt #: 298 total cpu time spent up to now is 56.2 secs Computing kpt #: 299 total cpu time spent up to now is 56.4 secs Computing kpt #: 300 total cpu time spent up to now is 56.6 secs Computing kpt #: 301 total cpu time spent up to now is 56.7 secs Computing kpt #: 302 total cpu time spent up to now is 56.9 secs Computing kpt #: 303 total cpu time spent up to now is 57.1 secs Computing kpt #: 304 total cpu time spent up to now is 57.3 secs Computing kpt #: 305 total cpu time spent up to now is 57.5 secs Computing kpt #: 306 total cpu time spent up to now is 57.7 secs Computing kpt #: 307 total cpu time spent up to now is 57.9 secs Computing kpt #: 308 total cpu time spent up to now is 58.0 secs Computing kpt #: 309 total cpu time spent up to now is 58.2 secs Computing kpt #: 310 total cpu time spent up to now is 58.4 secs Computing kpt #: 311 total cpu time spent up to now is 58.6 secs Computing kpt #: 312 total cpu time spent up to now is 58.8 secs Computing kpt #: 313 total cpu time spent up to now is 59.0 secs Computing kpt #: 314 total cpu time spent up to now is 59.2 secs Computing kpt #: 315 total cpu time spent up to now is 59.3 secs Computing kpt #: 316 total cpu time spent up to now is 59.5 secs Computing kpt #: 317 total cpu time spent up to now is 59.7 secs Computing kpt #: 318 total cpu time spent up to now is 59.9 secs Computing kpt #: 319 total cpu time spent up to now is 60.1 secs Computing kpt #: 320 total cpu time spent up to now is 60.3 secs Computing kpt #: 321 total cpu time spent up to now is 60.5 secs Computing kpt #: 322 total cpu time spent up to now is 60.7 secs Computing kpt #: 323 total cpu time spent up to now is 60.9 secs Computing kpt #: 324 total cpu time spent up to now is 61.1 secs Computing kpt #: 325 total cpu time spent up to now is 61.3 secs Computing kpt #: 326 total cpu time spent up to now is 61.5 secs Computing kpt #: 327 total cpu time spent up to now is 61.7 secs Computing kpt #: 328 total cpu time spent up to now is 61.9 secs Computing kpt #: 329 total cpu time spent up to now is 62.1 secs Computing kpt #: 330 total cpu time spent up to now is 62.3 secs Computing kpt #: 331 total cpu time spent up to now is 62.5 secs Computing kpt #: 332 total cpu time spent up to now is 62.7 secs Computing kpt #: 333 total cpu time spent up to now is 62.9 secs Computing kpt #: 334 total cpu time spent up to now is 63.1 secs Computing kpt #: 335 total cpu time spent up to now is 63.3 secs Computing kpt #: 336 total cpu time spent up to now is 63.5 secs Computing kpt #: 337 total cpu time spent up to now is 63.7 secs Computing kpt #: 338 total cpu time spent up to now is 63.9 secs Computing kpt #: 339 total cpu time spent up to now is 64.1 secs ethr = 4.17E-08, avg # of iterations = 15.5 total cpu time spent up to now is 64.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2421 PWs) bands (ev): -19.8531 -19.8531 -15.7548 -15.7548 -15.6941 -15.6941 -6.1247 -6.1247 -4.0852 -4.0852 -4.0852 -4.0852 1.6598 1.6598 1.7014 1.7014 1.7014 1.7014 3.0027 3.0027 3.1320 3.1320 3.1320 3.1320 9.9614 9.9614 12.3958 12.3958 12.3958 12.3958 14.5692 14.5692 k = 0.0098-0.0057 0.0080 ( 2421 PWs) bands (ev): -19.8528 -19.8528 -15.7550 -15.7550 -15.6945 -15.6945 -6.1248 -6.1248 -4.0856 -4.0856 -4.0852 -4.0852 1.6607 1.6607 1.7020 1.7020 1.7024 1.7024 3.0023 3.0023 3.1309 3.1309 3.1322 3.1322 9.9645 9.9645 12.3946 12.3946 12.3968 12.3968 14.5678 14.5678 k = 0.0196-0.0113 0.0160 ( 2421 PWs) bands (ev): -19.8521 -19.8521 -15.7553 -15.7553 -15.6955 -15.6955 -6.1252 -6.1252 -4.0871 -4.0871 -4.0855 -4.0855 1.6633 1.6633 1.7040 1.7040 1.7054 1.7054 3.0009 3.0009 3.1278 3.1278 3.1327 3.1327 9.9737 9.9737 12.3908 12.3908 12.3999 12.3999 14.5635 14.5635 k = 0.0294-0.0170 0.0240 ( 2421 PWs) bands (ev): -19.8508 -19.8508 -15.7559 -15.7559 -15.6971 -15.6971 -6.1259 -6.1259 -4.0895 -4.0895 -4.0859 -4.0859 1.6678 1.6678 1.7073 1.7073 1.7104 1.7104 2.9983 2.9983 3.1228 3.1228 3.1336 3.1336 9.9889 9.9889 12.3846 12.3846 12.4049 12.4049 14.5557 14.5557 k = 0.0392-0.0226 0.0320 ( 2421 PWs) bands (ev): -19.8490 -19.8490 -15.7567 -15.7567 -15.6994 -15.6994 -6.1269 -6.1269 -4.0928 -4.0928 -4.0864 -4.0864 1.6740 1.6740 1.7119 1.7119 1.7174 1.7174 2.9942 2.9942 3.1163 3.1163 3.1348 3.1348 10.0102 10.0102 12.3760 12.3760 12.4120 12.4120 14.5439 14.5439 k = 0.0490-0.0283 0.0400 ( 2421 PWs) bands (ev): -19.8468 -19.8468 -15.7578 -15.7578 -15.7024 -15.7024 -6.1282 -6.1282 -4.0970 -4.0970 -4.0870 -4.0870 1.6818 1.6818 1.7179 1.7179 1.7264 1.7264 2.9881 2.9881 3.1090 3.1090 3.1363 3.1363 10.0373 10.0373 12.3650 12.3650 12.4211 12.4211 14.5275 14.5275 k = 0.0588-0.0340 0.0480 ( 2417 PWs) bands (ev): -19.8440 -19.8440 -15.7590 -15.7590 -15.7060 -15.7060 -6.1297 -6.1297 -4.1022 -4.1022 -4.0878 -4.0878 1.6913 1.6913 1.7251 1.7251 1.7376 1.7376 2.9792 2.9792 3.1016 3.1016 3.1381 3.1381 10.0702 10.0702 12.3517 12.3517 12.4321 12.4321 14.5064 14.5064 k = 0.0686-0.0396 0.0560 ( 2405 PWs) bands (ev): -19.8408 -19.8408 -15.7605 -15.7605 -15.7103 -15.7103 -6.1315 -6.1315 -4.1082 -4.1082 -4.0887 -4.0887 1.7023 1.7023 1.7335 1.7335 1.7508 1.7508 2.9670 2.9670 3.0948 3.0948 3.1402 3.1402 10.1086 10.1086 12.3362 12.3362 12.4452 12.4452 14.4807 14.4807 k = 0.0784-0.0453 0.0640 ( 2397 PWs) bands (ev): -19.8371 -19.8371 -15.7621 -15.7621 -15.7151 -15.7151 -6.1335 -6.1335 -4.1151 -4.1151 -4.0898 -4.0898 1.7148 1.7148 1.7432 1.7432 1.7660 1.7660 2.9510 2.9510 3.0893 3.0893 3.1426 3.1426 10.1525 10.1525 12.3187 12.3187 12.4601 12.4601 14.4504 14.4504 k = 0.0882-0.0509 0.0720 ( 2389 PWs) bands (ev): -19.8329 -19.8329 -15.7640 -15.7640 -15.7205 -15.7205 -6.1359 -6.1359 -4.1227 -4.1227 -4.0909 -4.0909 1.7288 1.7288 1.7542 1.7542 1.7833 1.7833 2.9311 2.9311 3.0852 3.0852 3.1451 3.1451 10.2014 10.2014 12.2992 12.2992 12.4771 12.4771 14.4158 14.4158 k = 0.0980-0.0566 0.0800 ( 2389 PWs) bands (ev): -19.8283 -19.8283 -15.7661 -15.7661 -15.7266 -15.7266 -6.1384 -6.1384 -4.1312 -4.1312 -4.0921 -4.0921 1.7441 1.7441 1.7663 1.7663 1.8025 1.8025 2.9075 2.9075 3.0824 3.0824 3.1479 3.1479 10.2552 10.2552 12.2782 12.2782 12.4959 12.4959 14.3771 14.3771 k = 0.1078-0.0623 0.0881 ( 2389 PWs) bands (ev): -19.8232 -19.8232 -15.7684 -15.7684 -15.7332 -15.7332 -6.1412 -6.1412 -4.1403 -4.1403 -4.0934 -4.0934 1.7607 1.7607 1.7797 1.7797 1.8238 1.8238 2.8804 2.8804 3.0809 3.0809 3.1508 3.1508 10.3134 10.3134 12.2558 12.2558 12.5167 12.5167 14.3347 14.3347 k = 0.1176-0.0679 0.0961 ( 2389 PWs) bands (ev): -19.8178 -19.8178 -15.7709 -15.7709 -15.7403 -15.7403 -6.1443 -6.1443 -4.1502 -4.1502 -4.0947 -4.0947 1.7786 1.7786 1.7941 1.7941 1.8469 1.8469 2.8504 2.8504 3.0804 3.0804 3.1538 3.1538 10.3757 10.3757 12.2325 12.2325 12.5393 12.5393 14.2886 14.2886 k = 0.1275-0.0736 0.1041 ( 2397 PWs) bands (ev): -19.8119 -19.8119 -15.7735 -15.7735 -15.7480 -15.7480 -6.1475 -6.1475 -4.1607 -4.1607 -4.0961 -4.0961 1.7977 1.7977 1.8097 1.8097 1.8720 1.8720 2.8177 2.8177 3.0805 3.0805 3.1570 3.1570 10.4414 10.4414 12.2088 12.2088 12.5637 12.5637 14.2391 14.2391 k = 0.1373-0.0792 0.1121 ( 2401 PWs) bands (ev): -19.8056 -19.8056 -15.7763 -15.7763 -15.7561 -15.7561 -6.1510 -6.1510 -4.1718 -4.1718 -4.0974 -4.0974 1.8179 1.8179 1.8264 1.8264 1.8988 1.8988 2.7828 2.7828 3.0811 3.0811 3.1601 3.1601 10.5100 10.5100 12.1853 12.1853 12.5899 12.5899 14.1865 14.1865 k = 0.1471-0.0849 0.1201 ( 2397 PWs) bands (ev): -19.7990 -19.7990 -15.7792 -15.7792 -15.7648 -15.7648 -6.1547 -6.1547 -4.1834 -4.1834 -4.0988 -4.0988 1.8393 1.8393 1.8441 1.8441 1.9274 1.9274 2.7461 2.7461 3.0821 3.0821 3.1632 3.1632 10.5807 10.5807 12.1628 12.1628 12.6178 12.6178 14.1310 14.1310 k = 0.1569-0.0906 0.1281 ( 2405 PWs) bands (ev): -19.7920 -19.7920 -15.7823 -15.7823 -15.7738 -15.7738 -6.1586 -6.1586 -4.1955 -4.1955 -4.1002 -4.1002 1.8617 1.8617 1.8628 1.8628 1.9577 1.9577 2.7076 2.7076 3.0833 3.0833 3.1663 3.1663 10.6523 10.6523 12.1425 12.1425 12.6474 12.6474 14.0727 14.0727 k = 0.1667-0.0962 0.1361 ( 2405 PWs) bands (ev): -19.7847 -19.7847 -15.7855 -15.7855 -15.7833 -15.7833 -6.1626 -6.1626 -4.2080 -4.2080 -4.1016 -4.1016 1.8824 1.8824 1.8851 1.8851 1.9894 1.9894 2.6678 2.6678 3.0846 3.0846 3.1693 3.1693 10.7237 10.7237 12.1256 12.1256 12.6786 12.6786 14.0120 14.0120 k = 0.1765-0.1019 0.1441 ( 2405 PWs) bands (ev): -19.7772 -19.7772 -15.7932 -15.7932 -15.7888 -15.7888 -6.1668 -6.1668 -4.2209 -4.2209 -4.1029 -4.1029 1.9030 1.9030 1.9095 1.9095 2.0227 2.0227 2.6268 2.6268 3.0858 3.0858 3.1721 3.1721 10.7931 10.7931 12.1138 12.1138 12.7114 12.7114 13.9491 13.9491 k = 0.1863-0.1075 0.1521 ( 2397 PWs) bands (ev): -19.7693 -19.7693 -15.8033 -15.8033 -15.7922 -15.7922 -6.1712 -6.1712 -4.2342 -4.2342 -4.1042 -4.1042 1.9245 1.9245 1.9349 1.9349 2.0573 2.0573 2.5850 2.5850 3.0870 3.0870 3.1747 3.1747 10.8586 10.8586 12.1093 12.1093 12.7457 12.7457 13.8843 13.8843 k = 0.1961-0.1132 0.1601 ( 2413 PWs) bands (ev): -19.7612 -19.7612 -15.8138 -15.8138 -15.7958 -15.7958 -6.1757 -6.1757 -4.2477 -4.2477 -4.1054 -4.1054 1.9468 1.9468 1.9610 1.9610 2.0931 2.0931 2.5424 2.5424 3.0880 3.0880 3.1770 3.1770 10.9179 10.9179 12.1144 12.1144 12.7814 12.7814 13.8177 13.8177 k = 0.2059-0.1189 0.1681 ( 2413 PWs) bands (ev): -19.7528 -19.7528 -15.8246 -15.8246 -15.7993 -15.7993 -6.1803 -6.1803 -4.2614 -4.2614 -4.1066 -4.1066 1.9698 1.9698 1.9879 1.9879 2.1300 2.1300 2.4995 2.4995 3.0887 3.0887 3.1790 3.1790 10.9685 10.9685 12.1317 12.1317 12.8184 12.8184 13.7497 13.7497 k = 0.2157-0.1245 0.1761 ( 2421 PWs) bands (ev): -19.7443 -19.7443 -15.8356 -15.8356 -15.8030 -15.8030 -6.1850 -6.1850 -4.2753 -4.2753 -4.1076 -4.1076 1.9937 1.9937 2.0156 2.0156 2.1680 2.1680 2.4561 2.4561 3.0891 3.0891 3.1807 3.1807 11.0084 11.0084 12.1633 12.1633 12.8566 12.8566 13.6805 13.6805 k = 0.2255-0.1302 0.1841 ( 2417 PWs) bands (ev): -19.7356 -19.7356 -15.8468 -15.8468 -15.8066 -15.8066 -6.1898 -6.1898 -4.2892 -4.2892 -4.1086 -4.1086 2.0182 2.0182 2.0440 2.0440 2.2069 2.2069 2.4127 2.4127 3.0892 3.0892 3.1819 3.1819 11.0360 11.0360 12.2109 12.2109 12.8957 12.8957 13.6106 13.6106 k = 0.2353-0.1358 0.1921 ( 2417 PWs) bands (ev): -19.7268 -19.7268 -15.8582 -15.8582 -15.8103 -15.8103 -6.1947 -6.1947 -4.3033 -4.3033 -4.1095 -4.1095 2.0433 2.0433 2.0730 2.0730 2.2465 2.2465 2.3695 2.3695 3.0888 3.0888 3.1827 3.1827 11.0511 11.0511 12.2750 12.2750 12.9357 12.9357 13.5402 13.5402 k = 0.2451-0.1415 0.2001 ( 2413 PWs) bands (ev): -19.7179 -19.7179 -15.8696 -15.8696 -15.8141 -15.8141 -6.1996 -6.1996 -4.3173 -4.3173 -4.1103 -4.1103 2.0690 2.0690 2.1026 2.1026 2.2868 2.2868 2.3265 2.3265 3.0879 3.0879 3.1829 3.1829 11.0543 11.0543 12.3548 12.3548 12.9760 12.9760 13.4701 13.4701 k = 0.2549-0.1472 0.2081 ( 2413 PWs) bands (ev): -19.7089 -19.7089 -15.8812 -15.8812 -15.8178 -15.8178 -6.2045 -6.2045 -4.3312 -4.3312 -4.1109 -4.1109 2.0951 2.0951 2.1327 2.1327 2.2839 2.2839 2.3275 2.3275 3.0865 3.0865 3.1826 3.1826 11.0472 11.0472 12.4490 12.4490 13.0159 13.0159 13.4009 13.4009 k = 0.2647-0.1528 0.2161 ( 2417 PWs) bands (ev): -19.6998 -19.6998 -15.8927 -15.8927 -15.8215 -15.8215 -6.2095 -6.2095 -4.3451 -4.3451 -4.1115 -4.1115 2.1215 2.1215 2.1632 2.1632 2.2422 2.2422 2.3686 2.3686 3.0844 3.0844 3.1816 3.1816 11.0316 11.0316 12.5560 12.5560 13.0539 13.0539 13.3345 13.3345 k = 0.2745-0.1585 0.2241 ( 2421 PWs) bands (ev): -19.6908 -19.6908 -15.9043 -15.9043 -15.8252 -15.8252 -6.2144 -6.2144 -4.3587 -4.3587 -4.1120 -4.1120 2.1469 2.1469 2.1941 2.1941 2.2026 2.2026 2.4098 2.4098 3.0818 3.0818 3.1799 3.1799 11.0093 11.0093 12.6738 12.6738 13.0850 13.0850 13.2759 13.2759 k = 0.2843-0.1641 0.2321 ( 2417 PWs) bands (ev): -19.6818 -19.6818 -15.9158 -15.9158 -15.8288 -15.8288 -6.2193 -6.2193 -4.3722 -4.3722 -4.1123 -4.1123 2.1517 2.1517 2.1848 2.1848 2.2253 2.2253 2.4511 2.4511 3.0784 3.0784 3.1776 3.1776 10.9820 10.9820 12.8011 12.8011 13.0936 13.0936 13.2409 13.2409 k = 0.2941-0.1698 0.2401 ( 2409 PWs) bands (ev): -19.6729 -19.6729 -15.9272 -15.9272 -15.8324 -15.8324 -6.2242 -6.2242 -4.3854 -4.3854 -4.1125 -4.1125 2.1167 2.1167 2.2081 2.2081 2.2568 2.2568 2.4923 2.4923 3.0743 3.0743 3.1745 3.1745 10.9511 10.9511 12.9364 12.9364 13.0619 13.0619 13.2474 13.2474 k = 0.3039-0.1755 0.2482 ( 2397 PWs) bands (ev): -19.6641 -19.6641 -15.9384 -15.9384 -15.8360 -15.8360 -6.2290 -6.2290 -4.3983 -4.3983 -4.1127 -4.1127 2.0789 2.0789 2.2356 2.2356 2.2885 2.2885 2.5332 2.5332 3.0695 3.0695 3.1706 3.1706 10.9176 10.9176 13.0065 13.0065 13.0787 13.0787 13.2789 13.2789 k = 0.3137-0.1811 0.2562 ( 2397 PWs) bands (ev): -19.6554 -19.6554 -15.9494 -15.9494 -15.8394 -15.8394 -6.2337 -6.2337 -4.4108 -4.4108 -4.1127 -4.1127 2.0417 2.0417 2.2639 2.2639 2.3203 2.3203 2.5736 2.5736 3.0639 3.0639 3.1658 3.1658 10.8826 10.8826 12.9443 12.9443 13.2272 13.2272 13.3186 13.3186 k = 0.3235-0.1868 0.2642 ( 2397 PWs) bands (ev): -19.6469 -19.6469 -15.9603 -15.9603 -15.8428 -15.8428 -6.2384 -6.2384 -4.4230 -4.4230 -4.1127 -4.1127 2.0056 2.0056 2.2926 2.2926 2.3522 2.3522 2.6134 2.6134 3.0574 3.0574 3.1602 3.1602 10.8467 10.8467 12.8805 12.8805 13.3611 13.3611 13.3810 13.3810 k = 0.3333-0.1925 0.2722 ( 2397 PWs) bands (ev): -19.6386 -19.6386 -15.9708 -15.9708 -15.8460 -15.8460 -6.2428 -6.2428 -4.4347 -4.4347 -4.1126 -4.1126 1.9709 1.9709 2.3214 2.3214 2.3841 2.3841 2.6523 2.6523 3.0500 3.0500 3.1537 3.1537 10.8106 10.8106 12.8173 12.8173 13.4047 13.4047 13.5396 13.5396 k = 0.3431-0.1981 0.2802 ( 2397 PWs) bands (ev): -19.6305 -19.6305 -15.9810 -15.9810 -15.8491 -15.8491 -6.2472 -6.2472 -4.4460 -4.4460 -4.1124 -4.1124 1.9376 1.9376 2.3503 2.3503 2.4159 2.4159 2.6903 2.6903 3.0418 3.0418 3.1463 3.1463 10.7748 10.7748 12.7554 12.7554 13.4485 13.4485 13.7023 13.7023 k = 0.3529-0.2038 0.2882 ( 2397 PWs) bands (ev): -19.6228 -19.6228 -15.9908 -15.9908 -15.8522 -15.8522 -6.2514 -6.2514 -4.4567 -4.4567 -4.1121 -4.1121 1.9059 1.9059 2.3793 2.3793 2.4477 2.4477 2.7271 2.7271 3.0327 3.0327 3.1379 3.1379 10.7397 10.7397 12.6954 12.6954 13.4919 13.4919 13.8687 13.8687 k = 0.3627-0.2094 0.2962 ( 2397 PWs) bands (ev): -19.6153 -19.6153 -16.0002 -16.0002 -15.8550 -15.8550 -6.2554 -6.2554 -4.4670 -4.4670 -4.1118 -4.1118 1.8758 1.8758 2.4083 2.4083 2.4793 2.4793 2.7625 2.7625 3.0226 3.0226 3.1286 3.1286 10.7056 10.7056 12.6377 12.6377 13.5346 13.5346 14.0383 14.0383 k = 0.3725-0.2151 0.3042 ( 2397 PWs) bands (ev): -19.6082 -19.6082 -16.0092 -16.0092 -15.8577 -15.8577 -6.2592 -6.2592 -4.4766 -4.4766 -4.1115 -4.1115 1.8475 1.8475 2.4372 2.4372 2.5107 2.5107 2.7964 2.7964 3.0116 3.0116 3.1184 3.1184 10.6728 10.6728 12.5826 12.5826 13.5762 13.5762 14.2104 14.2104 k = 0.3824-0.2208 0.3122 ( 2405 PWs) bands (ev): -19.6015 -19.6015 -16.0177 -16.0177 -15.8603 -15.8603 -6.2628 -6.2628 -4.4857 -4.4857 -4.1111 -4.1111 1.8209 1.8209 2.4660 2.4660 2.5417 2.5417 2.8285 2.8285 2.9997 2.9997 3.1072 3.1072 10.6416 10.6416 12.5304 12.5304 13.6164 13.6164 14.3845 14.3845 k = 0.3922-0.2264 0.3202 ( 2401 PWs) bands (ev): -19.5952 -19.5952 -16.0256 -16.0256 -15.8627 -15.8627 -6.2662 -6.2662 -4.4941 -4.4941 -4.1107 -4.1107 1.7963 1.7963 2.4946 2.4946 2.5724 2.5724 2.8587 2.8587 2.9868 2.9868 3.0951 3.0951 10.6122 10.6122 12.4814 12.4814 13.6548 13.6548 14.5596 14.5596 k = 0.4020-0.2321 0.3282 ( 2401 PWs) bands (ev): -19.5893 -19.5893 -16.0330 -16.0330 -15.8649 -15.8649 -6.2693 -6.2693 -4.5019 -4.5019 -4.1103 -4.1103 1.7736 1.7736 2.5230 2.5230 2.6027 2.6027 2.8868 2.8868 2.9730 2.9730 3.0821 3.0821 10.5849 10.5849 12.4359 12.4359 13.6912 13.6912 14.7344 14.7344 k = 0.4118-0.2377 0.3362 ( 2402 PWs) bands (ev): -19.5839 -19.5839 -16.0398 -16.0398 -15.8669 -15.8669 -6.2722 -6.2722 -4.5090 -4.5090 -4.1099 -4.1099 1.7529 1.7529 2.5510 2.5510 2.6325 2.6325 2.9126 2.9126 2.9582 2.9582 3.0684 3.0684 10.5597 10.5597 12.3940 12.3940 13.7253 13.7253 14.9046 14.9046 k = 0.4216-0.2434 0.3442 ( 2402 PWs) bands (ev): -19.5790 -19.5790 -16.0460 -16.0460 -15.8688 -15.8688 -6.2748 -6.2748 -4.5154 -4.5154 -4.1095 -4.1095 1.7342 1.7342 2.5788 2.5788 2.6618 2.6618 2.9356 2.9356 2.9426 2.9426 3.0541 3.0541 10.5368 10.5368 12.3559 12.3559 13.7568 13.7568 15.0333 15.0333 k = 0.4314-0.2491 0.3522 ( 2410 PWs) bands (ev): -19.5746 -19.5746 -16.0515 -16.0515 -15.8704 -15.8704 -6.2771 -6.2771 -4.5212 -4.5212 -4.1092 -4.1092 1.7176 1.7176 2.6061 2.6061 2.6903 2.6903 2.9259 2.9259 2.9554 2.9554 3.0397 3.0397 10.5163 10.5163 12.3218 12.3218 13.7853 13.7853 15.0667 15.0667 k = 0.4412-0.2547 0.3602 ( 2406 PWs) bands (ev): -19.5707 -19.5707 -16.0563 -16.0563 -15.8718 -15.8718 -6.2791 -6.2791 -4.5261 -4.5261 -4.1088 -4.1088 1.7032 1.7032 2.6329 2.6329 2.7181 2.7181 2.9084 2.9084 2.9706 2.9706 3.0265 3.0265 10.4984 10.4984 12.2919 12.2919 13.8107 13.8107 15.0804 15.0804 k = 0.4510-0.2604 0.3682 ( 2406 PWs) bands (ev): -19.5675 -19.5675 -16.0605 -16.0605 -15.8730 -15.8730 -6.2809 -6.2809 -4.5304 -4.5304 -4.1085 -4.1085 1.6909 1.6909 2.6592 2.6592 2.7450 2.7450 2.8901 2.8901 2.9769 2.9769 3.0188 3.0188 10.4830 10.4830 12.2664 12.2664 13.8327 13.8327 15.0903 15.0903 k = 0.4608-0.2660 0.3762 ( 2414 PWs) bands (ev): -19.5647 -19.5647 -16.0639 -16.0639 -15.8740 -15.8740 -6.2823 -6.2823 -4.5339 -4.5339 -4.1083 -4.1083 1.6808 1.6808 2.6849 2.6849 2.7706 2.7706 2.8709 2.8709 2.9703 2.9703 3.0208 3.0208 10.4704 10.4704 12.2453 12.2453 13.8510 13.8510 15.0981 15.0981 k = 0.4706-0.2717 0.3842 ( 2414 PWs) bands (ev): -19.5626 -19.5626 -16.0666 -16.0666 -15.8748 -15.8748 -6.2834 -6.2834 -4.5366 -4.5366 -4.1081 -4.1081 1.6729 1.6729 2.7099 2.7099 2.7946 2.7946 2.8510 2.8510 2.9564 2.9564 3.0272 3.0272 10.4605 10.4605 12.2288 12.2288 13.8654 13.8654 15.1040 15.1040 k = 0.4804-0.2774 0.3922 ( 2414 PWs) bands (ev): -19.5611 -19.5611 -16.0685 -16.0685 -15.8754 -15.8754 -6.2842 -6.2842 -4.5385 -4.5385 -4.1079 -4.1079 1.6673 1.6673 2.7339 2.7339 2.8159 2.8159 2.8307 2.8307 2.9410 2.9410 3.0331 3.0331 10.4534 10.4534 12.2170 12.2170 13.8758 13.8758 15.1082 15.1082 k = 0.4902-0.2830 0.4002 ( 2410 PWs) bands (ev): -19.5602 -19.5602 -16.0697 -16.0697 -15.8757 -15.8757 -6.2847 -6.2847 -4.5397 -4.5397 -4.1078 -4.1078 1.6638 1.6638 2.7560 2.7560 2.8109 2.8109 2.8323 2.8323 2.9279 2.9279 3.0369 3.0369 10.4492 10.4492 12.2098 12.2098 13.8821 13.8821 15.1107 15.1107 k = 0.5000-0.2887 0.4082 ( 2402 PWs) bands (ev): -19.5599 -19.5599 -16.0700 -16.0700 -15.8758 -15.8758 -6.2849 -6.2849 -4.5401 -4.5401 -4.1078 -4.1078 1.6627 1.6627 2.7689 2.7689 2.7988 2.7988 2.8390 2.8390 2.9223 2.9223 3.0382 3.0382 10.4478 10.4478 12.2075 12.2075 13.8842 13.8842 15.1115 15.1115 k = 0.5000-0.2887 0.4082 ( 2402 PWs) bands (ev): -19.5599 -19.5599 -16.0700 -16.0700 -15.8758 -15.8758 -6.2849 -6.2849 -4.5401 -4.5401 -4.1078 -4.1078 1.6627 1.6627 2.7689 2.7689 2.7988 2.7988 2.8390 2.8390 2.9223 2.9223 3.0382 3.0382 10.4478 10.4478 12.2075 12.2075 13.8842 13.8842 15.1115 15.1115 k = 0.5000-0.2776 0.4161 ( 2422 PWs) bands (ev): -19.5599 -19.5599 -16.0699 -16.0699 -15.8760 -15.8760 -6.2848 -6.2848 -4.5399 -4.5399 -4.1081 -4.1081 1.6635 1.6635 2.7681 2.7681 2.7991 2.7991 2.8392 2.8392 2.9219 2.9219 3.0380 3.0380 10.4486 10.4486 12.2088 12.2088 13.8809 13.8809 15.1040 15.1040 k = 0.5000-0.2665 0.4240 ( 2418 PWs) bands (ev): -19.5599 -19.5599 -16.0693 -16.0693 -15.8766 -15.8766 -6.2846 -6.2846 -4.5391 -4.5391 -4.1092 -4.1092 1.6660 1.6660 2.7659 2.7659 2.8000 2.8000 2.8397 2.8397 2.9206 2.9206 3.0375 3.0375 10.4513 10.4513 12.2126 12.2126 13.8708 13.8708 15.0775 15.0775 k = 0.5000-0.2554 0.4318 ( 2410 PWs) bands (ev): -19.5599 -19.5599 -16.0685 -16.0685 -15.8775 -15.8775 -6.2843 -6.2843 -4.5379 -4.5379 -4.1110 -4.1110 1.6701 1.6701 2.7625 2.7625 2.8013 2.8013 2.8406 2.8406 2.9185 2.9185 3.0367 3.0367 10.4557 10.4557 12.2191 12.2191 13.8542 13.8542 15.0277 15.0277 k = 0.5000-0.2443 0.4397 ( 2410 PWs) bands (ev): -19.5599 -19.5599 -16.0673 -16.0673 -15.8788 -15.8788 -6.2839 -6.2839 -4.5363 -4.5363 -4.1134 -4.1134 1.6759 1.6759 2.7580 2.7580 2.8028 2.8028 2.8418 2.8418 2.9156 2.9156 3.0356 3.0356 10.4618 10.4618 12.2281 12.2281 13.8314 13.8314 14.9585 14.9585 k = 0.5000-0.2332 0.4475 ( 2410 PWs) bands (ev): -19.5599 -19.5599 -16.0658 -16.0658 -15.8804 -15.8804 -6.2834 -6.2834 -4.5341 -4.5341 -4.1165 -4.1165 1.6831 1.6831 2.7526 2.7526 2.8044 2.8044 2.8431 2.8431 2.9121 2.9121 3.0341 3.0341 10.4695 10.4695 12.2398 12.2398 13.8028 13.8028 14.8772 14.8772 k = 0.5000-0.2221 0.4554 ( 2406 PWs) bands (ev): -19.5598 -19.5598 -16.0639 -16.0639 -15.8824 -15.8824 -6.2828 -6.2828 -4.5315 -4.5315 -4.1203 -4.1203 1.6919 1.6919 2.7463 2.7463 2.8060 2.8060 2.8447 2.8447 2.9080 2.9080 3.0324 3.0324 10.4789 10.4789 12.2540 12.2540 13.7689 13.7689 14.7887 14.7887 k = 0.5000-0.2110 0.4632 ( 2406 PWs) bands (ev): -19.5598 -19.5598 -16.0617 -16.0617 -15.8847 -15.8847 -6.2821 -6.2821 -4.5285 -4.5285 -4.1246 -4.1246 1.7022 1.7022 2.7392 2.7392 2.8076 2.8076 2.8463 2.8463 2.9035 2.9035 3.0304 3.0304 10.4898 10.4898 12.2708 12.2708 13.7302 13.7302 14.6963 14.6963 k = 0.5000-0.1999 0.4711 ( 2404 PWs) bands (ev): -19.5598 -19.5598 -16.0593 -16.0593 -15.8873 -15.8873 -6.2813 -6.2813 -4.5250 -4.5250 -4.1296 -4.1296 1.7138 1.7138 2.7313 2.7313 2.8091 2.8091 2.8480 2.8480 2.8988 2.8988 3.0281 3.0281 10.5021 10.5021 12.2901 12.2901 13.6875 13.6875 14.6018 14.6018 k = 0.5000-0.1887 0.4789 ( 2406 PWs) bands (ev): -19.5598 -19.5598 -16.0565 -16.0565 -15.8903 -15.8903 -6.2805 -6.2805 -4.5212 -4.5212 -4.1351 -4.1351 1.7267 1.7267 2.7225 2.7225 2.8104 2.8104 2.8497 2.8497 2.8939 2.8939 3.0256 3.0256 10.5158 10.5158 12.3120 12.3120 13.6414 13.6414 14.5063 14.5063 k = 0.5000-0.1776 0.4868 ( 2404 PWs) bands (ev): -19.5598 -19.5598 -16.0534 -16.0534 -15.8936 -15.8936 -6.2796 -6.2796 -4.5169 -4.5169 -4.1411 -4.1411 1.7407 1.7407 2.7128 2.7128 2.8115 2.8115 2.8514 2.8514 2.8892 2.8892 3.0229 3.0229 10.5307 10.5307 12.3365 12.3365 13.5925 13.5925 14.4107 14.4107 k = 0.5000-0.1665 0.4946 ( 2396 PWs) bands (ev): -19.5598 -19.5598 -16.0500 -16.0500 -15.8971 -15.8971 -6.2786 -6.2786 -4.5122 -4.5122 -4.1475 -4.1475 1.7559 1.7559 2.7022 2.7022 2.8123 2.8123 2.8531 2.8531 2.8849 2.8849 3.0200 3.0200 10.5466 10.5466 12.3635 12.3635 13.5417 13.5417 14.3156 14.3156 k = 0.5000-0.1554 0.5025 ( 2392 PWs) bands (ev): -19.5598 -19.5598 -16.0463 -16.0463 -15.9010 -15.9010 -6.2776 -6.2776 -4.5072 -4.5072 -4.1543 -4.1543 1.7719 1.7719 2.6908 2.6908 2.8127 2.8127 2.8547 2.8547 2.8810 2.8810 3.0170 3.0170 10.5633 10.5633 12.3931 12.3931 13.4896 13.4896 14.2213 14.2213 k = 0.5000-0.1443 0.5103 ( 2396 PWs) bands (ev): -19.5598 -19.5598 -16.0424 -16.0424 -15.9051 -15.9051 -6.2767 -6.2767 -4.5020 -4.5020 -4.1615 -4.1615 1.7887 1.7887 2.6785 2.6785 2.8127 2.8127 2.8563 2.8563 2.8778 2.8778 3.0139 3.0139 10.5808 10.5808 12.4252 12.4252 13.4370 13.4370 14.1282 14.1282 k = 0.5000-0.1332 0.5182 ( 2396 PWs) bands (ev): -19.5598 -19.5598 -16.0383 -16.0383 -15.9095 -15.9095 -6.2757 -6.2757 -4.4964 -4.4964 -4.1689 -4.1689 1.8061 1.8061 2.6655 2.6655 2.8121 2.8121 2.8579 2.8579 2.8754 2.8754 3.0106 3.0106 10.5987 10.5987 12.4597 12.4597 13.3846 13.3846 14.0365 14.0365 k = 0.5000-0.1221 0.5260 ( 2394 PWs) bands (ev): -19.5598 -19.5598 -16.0339 -16.0339 -15.9141 -15.9141 -6.2747 -6.2747 -4.4907 -4.4907 -4.1764 -4.1764 1.8238 1.8238 2.6519 2.6519 2.8111 2.8111 2.8595 2.8595 2.8737 2.8737 3.0073 3.0073 10.6169 10.6169 12.4968 12.4968 13.3330 13.3330 13.9464 13.9464 k = 0.5000-0.1110 0.5339 ( 2398 PWs) bands (ev): -19.5598 -19.5598 -16.0293 -16.0293 -15.9189 -15.9189 -6.2738 -6.2738 -4.4849 -4.4849 -4.1841 -4.1841 1.8417 1.8417 2.6379 2.6379 2.8097 2.8097 2.8611 2.8611 2.8726 2.8726 3.0040 3.0040 10.6350 10.6350 12.5363 12.5363 13.2831 13.2831 13.8581 13.8581 k = 0.5000-0.0999 0.5417 ( 2402 PWs) bands (ev): -19.5598 -19.5598 -16.0244 -16.0244 -15.9239 -15.9239 -6.2729 -6.2729 -4.4790 -4.4790 -4.1916 -4.1916 1.8596 1.8596 2.6235 2.6235 2.8080 2.8080 2.8628 2.8628 2.8721 2.8721 3.0007 3.0007 10.6528 10.6528 12.5782 12.5782 13.2355 13.2355 13.7716 13.7716 k = 0.5000-0.0888 0.5496 ( 2402 PWs) bands (ev): -19.5598 -19.5598 -16.0194 -16.0194 -15.9291 -15.9291 -6.2720 -6.2720 -4.4731 -4.4731 -4.1991 -4.1991 1.8770 1.8770 2.6093 2.6093 2.8062 2.8062 2.8646 2.8646 2.8720 2.8720 2.9976 2.9976 10.6699 10.6699 12.6225 12.6225 13.1909 13.1909 13.6872 13.6872 k = 0.5000-0.0777 0.5574 ( 2400 PWs) bands (ev): -19.5597 -19.5597 -16.0143 -16.0143 -15.9344 -15.9344 -6.2713 -6.2713 -4.4674 -4.4674 -4.2062 -4.2062 1.8937 1.8937 2.5953 2.5953 2.8044 2.8044 2.8662 2.8662 2.8722 2.8722 2.9945 2.9945 10.6861 10.6861 12.6690 12.6690 13.1500 13.1500 13.6050 13.6050 k = 0.5000-0.0666 0.5653 ( 2396 PWs) bands (ev): -19.5597 -19.5597 -16.0090 -16.0090 -15.9399 -15.9399 -6.2706 -6.2706 -4.4620 -4.4620 -4.2130 -4.2130 1.9094 1.9094 2.5820 2.5820 2.8026 2.8026 2.8677 2.8677 2.8728 2.8728 2.9917 2.9917 10.7010 10.7010 12.7175 12.7175 13.1135 13.1135 13.5250 13.5250 k = 0.5000-0.0555 0.5731 ( 2396 PWs) bands (ev): -19.5597 -19.5597 -16.0035 -16.0035 -15.9455 -15.9455 -6.2700 -6.2700 -4.4570 -4.4570 -4.2191 -4.2191 1.9237 1.9237 2.5698 2.5698 2.8010 2.8010 2.8689 2.8689 2.8736 2.8736 2.9891 2.9891 10.7143 10.7143 12.7677 12.7677 13.0823 13.0823 13.4473 13.4473 k = 0.5000-0.0444 0.5810 ( 2396 PWs) bands (ev): -19.5597 -19.5597 -15.9979 -15.9979 -15.9512 -15.9512 -6.2695 -6.2695 -4.4527 -4.4527 -4.2244 -4.2244 1.9361 1.9361 2.5591 2.5591 2.7996 2.7996 2.8698 2.8698 2.8745 2.8745 2.9869 2.9869 10.7257 10.7257 12.8189 12.8189 13.0573 13.0573 13.3723 13.3723 k = 0.5000-0.0333 0.5888 ( 2384 PWs) bands (ev): -19.5597 -19.5597 -15.9923 -15.9923 -15.9569 -15.9569 -6.2691 -6.2691 -4.4490 -4.4490 -4.2288 -4.2288 1.9463 1.9463 2.5502 2.5502 2.7985 2.7985 2.8703 2.8703 2.8755 2.8755 2.9851 2.9851 10.7348 10.7348 12.8692 12.8692 13.0406 13.0406 13.3003 13.3003 k = 0.5000-0.0222 0.5967 ( 2388 PWs) bands (ev): -19.5597 -19.5597 -15.9867 -15.9867 -15.9626 -15.9626 -6.2688 -6.2688 -4.4463 -4.4463 -4.2321 -4.2321 1.9539 1.9539 2.5435 2.5435 2.7977 2.7977 2.8707 2.8707 2.8764 2.8764 2.9837 2.9837 10.7416 10.7416 12.9136 12.9136 13.0369 13.0369 13.2318 13.2318 k = 0.5000-0.0111 0.6045 ( 2400 PWs) bands (ev): -19.5597 -19.5597 -15.9812 -15.9812 -15.9681 -15.9681 -6.2686 -6.2686 -4.4446 -4.4446 -4.2341 -4.2341 1.9586 1.9586 2.5393 2.5393 2.7972 2.7972 2.8709 2.8709 2.8769 2.8769 2.9829 2.9829 10.7457 10.7457 12.9415 12.9415 13.0548 13.0548 13.1692 13.1692 k = 0.5000-0.0000 0.6124 ( 2400 PWs) bands (ev): -19.5597 -19.5597 -15.9776 -15.9776 -15.9718 -15.9718 -6.2685 -6.2685 -4.4440 -4.4440 -4.2348 -4.2348 1.9601 1.9601 2.5379 2.5379 2.7970 2.7970 2.8709 2.8709 2.8771 2.8771 2.9826 2.9826 10.7471 10.7471 12.9493 12.9493 13.0807 13.0807 13.1298 13.1298 k = 0.5000-0.0000 0.6124 ( 2400 PWs) bands (ev): -19.5597 -19.5597 -15.9776 -15.9776 -15.9718 -15.9718 -6.2685 -6.2685 -4.4440 -4.4440 -4.2348 -4.2348 1.9601 1.9601 2.5379 2.5379 2.7970 2.7970 2.8709 2.8709 2.8771 2.8771 2.9826 2.9826 10.7471 10.7471 12.9493 12.9493 13.0807 13.0807 13.1298 13.1298 k = 0.4931 0.0120 0.6124 ( 2400 PWs) bands (ev): -19.5598 -19.5598 -15.9797 -15.9797 -15.9695 -15.9695 -6.2685 -6.2685 -4.4442 -4.4442 -4.2345 -4.2345 1.9597 1.9597 2.5383 2.5383 2.7956 2.7956 2.8618 2.8618 2.8872 2.8872 2.9826 2.9826 10.7470 10.7470 12.9448 12.9448 13.0634 13.0634 13.1541 13.1541 k = 0.4861 0.0241 0.6124 ( 2390 PWs) bands (ev): -19.5600 -19.5600 -15.9833 -15.9833 -15.9655 -15.9655 -6.2685 -6.2685 -4.4447 -4.4447 -4.2336 -4.2336 1.9584 1.9584 2.5395 2.5395 2.7912 2.7912 2.8525 2.8525 2.9000 2.9000 2.9825 2.9825 10.7468 10.7468 12.9297 12.9297 13.0430 13.0430 13.1972 13.1972 k = 0.4792 0.0361 0.6124 ( 2384 PWs) bands (ev): -19.5603 -19.5603 -15.9869 -15.9869 -15.9613 -15.9613 -6.2684 -6.2684 -4.4455 -4.4455 -4.2322 -4.2322 1.9562 1.9562 2.5415 2.5415 2.7835 2.7835 2.8460 2.8460 2.9126 2.9126 2.9823 2.9823 10.7464 10.7464 12.9036 12.9036 13.0330 13.0330 13.2456 13.2456 k = 0.4722 0.0481 0.6124 ( 2394 PWs) bands (ev): -19.5607 -19.5607 -15.9905 -15.9905 -15.9571 -15.9571 -6.2683 -6.2683 -4.4466 -4.4466 -4.2302 -4.2302 1.9532 1.9532 2.5444 2.5444 2.7729 2.7729 2.8422 2.8422 2.9247 2.9247 2.9821 2.9821 10.7458 10.7458 12.8708 12.8708 13.0317 13.0317 13.2968 13.2968 k = 0.4653 0.0601 0.6124 ( 2395 PWs) bands (ev): -19.5612 -19.5612 -15.9938 -15.9938 -15.9529 -15.9529 -6.2683 -6.2683 -4.4479 -4.4479 -4.2279 -4.2279 1.9496 1.9496 2.5482 2.5482 2.7604 2.7604 2.8403 2.8403 2.9363 2.9363 2.9818 2.9818 10.7449 10.7449 12.8353 12.8353 13.0357 13.0357 13.3498 13.3498 k = 0.4583 0.0722 0.6124 ( 2395 PWs) bands (ev): -19.5617 -19.5617 -15.9970 -15.9970 -15.9488 -15.9488 -6.2682 -6.2682 -4.4495 -4.4495 -4.2252 -4.2252 1.9453 1.9453 2.5527 2.5527 2.7471 2.7471 2.8396 2.8396 2.9471 2.9471 2.9816 2.9816 10.7439 10.7439 12.7997 12.7997 13.0427 13.0427 13.4038 13.4038 k = 0.4514 0.0842 0.6124 ( 2392 PWs) bands (ev): -19.5623 -19.5623 -16.0000 -16.0000 -15.9449 -15.9449 -6.2681 -6.2681 -4.4511 -4.4511 -4.2223 -4.2223 1.9407 1.9407 2.5578 2.5578 2.7336 2.7336 2.8394 2.8394 2.9569 2.9569 2.9816 2.9816 10.7427 10.7427 12.7652 12.7652 13.0516 13.0516 13.4583 13.4583 k = 0.4444 0.0962 0.6124 ( 2398 PWs) bands (ev): -19.5629 -19.5629 -16.0028 -16.0028 -15.9412 -15.9412 -6.2680 -6.2680 -4.4529 -4.4529 -4.2194 -4.2194 1.9358 1.9358 2.5634 2.5634 2.7203 2.7203 2.8395 2.8395 2.9653 2.9653 2.9821 2.9821 10.7414 10.7414 12.7326 12.7326 13.0617 13.0617 13.5125 13.5125 k = 0.4375 0.1083 0.6124 ( 2399 PWs) bands (ev): -19.5634 -19.5634 -16.0053 -16.0053 -15.9376 -15.9376 -6.2679 -6.2679 -4.4546 -4.4546 -4.2163 -4.2163 1.9307 1.9307 2.5693 2.5693 2.7076 2.7076 2.8398 2.8398 2.9713 2.9713 2.9843 2.9843 10.7400 10.7400 12.7023 12.7023 13.0726 13.0726 13.5659 13.5659 k = 0.4306 0.1203 0.6124 ( 2393 PWs) bands (ev): -19.5640 -19.5640 -16.0075 -16.0075 -15.9344 -15.9344 -6.2678 -6.2678 -4.4564 -4.4564 -4.2134 -4.2134 1.9258 1.9258 2.5753 2.5753 2.6956 2.6956 2.8400 2.8400 2.9741 2.9741 2.9888 2.9888 10.7385 10.7385 12.6746 12.6746 13.0836 13.0836 13.6178 13.6178 k = 0.4236 0.1323 0.6124 ( 2389 PWs) bands (ev): -19.5645 -19.5645 -16.0095 -16.0095 -15.9315 -15.9315 -6.2677 -6.2677 -4.4580 -4.4580 -4.2105 -4.2105 1.9210 1.9210 2.5814 2.5814 2.6845 2.6845 2.8402 2.8402 2.9749 2.9749 2.9945 2.9945 10.7370 10.7370 12.6497 12.6497 13.0945 13.0945 13.6672 13.6672 k = 0.4167 0.1443 0.6124 ( 2393 PWs) bands (ev): -19.5650 -19.5650 -16.0113 -16.0113 -15.9289 -15.9289 -6.2676 -6.2676 -4.4595 -4.4595 -4.2079 -4.2079 1.9166 1.9166 2.5872 2.5872 2.6743 2.6743 2.8404 2.8404 2.9749 2.9749 3.0000 3.0000 10.7356 10.7356 12.6278 12.6278 13.1048 13.1048 13.7134 13.7134 k = 0.4097 0.1564 0.6124 ( 2392 PWs) bands (ev): -19.5654 -19.5654 -16.0128 -16.0128 -15.9266 -15.9266 -6.2675 -6.2675 -4.4609 -4.4609 -4.2056 -4.2056 1.9126 1.9126 2.5928 2.5928 2.6653 2.6653 2.8405 2.8405 2.9748 2.9748 3.0049 3.0049 10.7343 10.7343 12.6091 12.6091 13.1142 13.1142 13.7553 13.7553 k = 0.4028 0.1684 0.6124 ( 2382 PWs) bands (ev): -19.5658 -19.5658 -16.0140 -16.0140 -15.9247 -15.9247 -6.2675 -6.2675 -4.4620 -4.4620 -4.2036 -4.2036 1.9092 1.9092 2.5979 2.5979 2.6575 2.6575 2.8405 2.8405 2.9745 2.9745 3.0091 3.0091 10.7331 10.7331 12.5937 12.5937 13.1224 13.1224 13.7919 13.7919 k = 0.3958 0.1804 0.6124 ( 2385 PWs) bands (ev): -19.5661 -19.5661 -16.0150 -16.0150 -15.9232 -15.9232 -6.2674 -6.2674 -4.4629 -4.4629 -4.2020 -4.2020 1.9065 1.9065 2.6024 2.6024 2.6509 2.6509 2.8405 2.8405 2.9743 2.9743 3.0123 3.0123 10.7322 10.7322 12.5816 12.5816 13.1291 13.1291 13.8219 13.8219 k = 0.3889 0.1925 0.6124 ( 2387 PWs) bands (ev): -19.5663 -19.5663 -16.0157 -16.0157 -15.9222 -15.9222 -6.2674 -6.2674 -4.4636 -4.4636 -4.2009 -4.2009 1.9045 1.9045 2.6061 2.6061 2.6458 2.6458 2.8405 2.8405 2.9741 2.9741 3.0147 3.0147 10.7315 10.7315 12.5729 12.5729 13.1341 13.1341 13.8443 13.8443 k = 0.3819 0.2045 0.6124 ( 2388 PWs) bands (ev): -19.5664 -19.5664 -16.0161 -16.0161 -15.9215 -15.9215 -6.2674 -6.2674 -4.4640 -4.4640 -4.2002 -4.2002 1.9033 1.9033 2.6086 2.6086 2.6425 2.6425 2.8405 2.8405 2.9740 2.9740 3.0161 3.0161 10.7311 10.7311 12.5677 12.5677 13.1371 13.1371 13.8581 13.8581 k = 0.3750 0.2165 0.6124 ( 2382 PWs) bands (ev): -19.5665 -19.5665 -16.0163 -16.0163 -15.9213 -15.9213 -6.2674 -6.2674 -4.4642 -4.4642 -4.1999 -4.1999 1.9029 1.9029 2.6095 2.6095 2.6413 2.6413 2.8405 2.8405 2.9740 2.9740 3.0166 3.0166 10.7309 10.7309 12.5659 12.5659 13.1381 13.1381 13.8628 13.8628 k = 0.3750 0.2165 0.6124 ( 2382 PWs) bands (ev): -19.5665 -19.5665 -16.0163 -16.0163 -15.9213 -15.9213 -6.2674 -6.2674 -4.4642 -4.4642 -4.1999 -4.1999 1.9029 1.9029 2.6095 2.6095 2.6413 2.6413 2.8405 2.8405 2.9740 2.9740 3.0166 3.0166 10.7309 10.7309 12.5659 12.5659 13.1381 13.1381 13.8628 13.8628 k = 0.3681 0.2125 0.6010 ( 2394 PWs) bands (ev): -19.5680 -19.5680 -16.0106 -16.0106 -15.9246 -15.9246 -6.2656 -6.2656 -4.4561 -4.4561 -4.2075 -4.2075 1.9258 1.9258 2.5922 2.5922 2.6226 2.6226 2.8370 2.8370 2.9658 2.9658 3.0313 3.0313 10.7616 10.7616 12.5962 12.5962 13.0834 13.0834 13.8043 13.8043 k = 0.3611 0.2085 0.5897 ( 2394 PWs) bands (ev): -19.5698 -19.5698 -16.0048 -16.0048 -15.9278 -15.9278 -6.2639 -6.2639 -4.4478 -4.4478 -4.2148 -4.2148 1.9491 1.9491 2.5744 2.5744 2.6033 2.6033 2.8340 2.8340 2.9568 2.9568 3.0459 3.0459 10.7936 10.7936 12.6254 12.6254 13.0300 13.0300 13.7497 13.7497 k = 0.3542 0.2045 0.5784 ( 2394 PWs) bands (ev): -19.5718 -19.5718 -15.9988 -15.9988 -15.9306 -15.9306 -6.2620 -6.2620 -4.4393 -4.4393 -4.2220 -4.2220 1.9727 1.9727 2.5562 2.5562 2.5832 2.5832 2.8314 2.8314 2.9470 2.9470 3.0602 3.0602 10.8268 10.8268 12.6530 12.6530 12.9786 12.9786 13.6992 13.6992 k = 0.3472 0.2005 0.5670 ( 2390 PWs) bands (ev): -19.5740 -19.5740 -15.9926 -15.9926 -15.9332 -15.9332 -6.2602 -6.2602 -4.4304 -4.4304 -4.2289 -4.2289 1.9964 1.9964 2.5376 2.5376 2.5626 2.5626 2.8292 2.8292 2.9364 2.9364 3.0740 3.0740 10.8613 10.8613 12.6781 12.6781 12.9296 12.9296 13.6528 13.6528 k = 0.3403 0.1965 0.5557 ( 2382 PWs) bands (ev): -19.5766 -19.5766 -15.9862 -15.9862 -15.9355 -15.9355 -6.2583 -6.2583 -4.4214 -4.4214 -4.2355 -4.2355 2.0203 2.0203 2.5186 2.5186 2.5414 2.5414 2.8275 2.8275 2.9250 2.9250 3.0874 3.0874 10.8968 10.8968 12.6992 12.6992 12.8846 12.8846 13.6107 13.6107 k = 0.3333 0.1925 0.5443 ( 2381 PWs) bands (ev): -19.5794 -19.5794 -15.9797 -15.9797 -15.9374 -15.9374 -6.2563 -6.2563 -4.4121 -4.4121 -4.2417 -4.2417 2.0442 2.0442 2.4995 2.4995 2.5196 2.5196 2.8261 2.8261 2.9126 2.9126 3.1001 3.1001 10.9333 10.9333 12.7126 12.7126 12.8468 12.8468 13.5729 13.5729 k = 0.3264 0.1884 0.5330 ( 2385 PWs) bands (ev): -19.5825 -19.5825 -15.9731 -15.9731 -15.9390 -15.9390 -6.2543 -6.2543 -4.4027 -4.4027 -4.2475 -4.2475 2.0681 2.0681 2.4802 2.4802 2.4974 2.4974 2.8252 2.8252 2.8993 2.8993 3.1121 3.1121 10.9706 10.9706 12.7113 12.7113 12.8230 12.8230 13.5394 13.5394 k = 0.3194 0.1844 0.5217 ( 2393 PWs) bands (ev): -19.5860 -19.5860 -15.9665 -15.9665 -15.9401 -15.9401 -6.2522 -6.2522 -4.3931 -4.3931 -4.2528 -4.2528 2.0919 2.0919 2.4608 2.4608 2.4748 2.4748 2.8247 2.8247 2.8850 2.8850 3.1233 3.1233 11.0087 11.0087 12.6909 12.6909 12.8175 12.8175 13.5103 13.5103 k = 0.3125 0.1804 0.5103 ( 2393 PWs) bands (ev): -19.5897 -19.5897 -15.9598 -15.9598 -15.9407 -15.9407 -6.2501 -6.2501 -4.3834 -4.3834 -4.2576 -4.2576 2.1154 2.1154 2.4413 2.4413 2.4520 2.4520 2.8245 2.8245 2.8697 2.8697 3.1337 3.1337 11.0473 11.0473 12.6589 12.6589 12.8223 12.8223 13.4856 13.4856 k = 0.3056 0.1764 0.4990 ( 2393 PWs) bands (ev): -19.5938 -19.5938 -15.9531 -15.9531 -15.9407 -15.9407 -6.2479 -6.2479 -4.3736 -4.3736 -4.2619 -4.2619 2.1387 2.1387 2.4214 2.4214 2.4293 2.4293 2.8247 2.8247 2.8534 2.8534 3.1432 3.1432 11.0863 11.0863 12.6231 12.6231 12.8295 12.8295 13.4652 13.4652 k = 0.2986 0.1724 0.4876 ( 2385 PWs) bands (ev): -19.5982 -19.5982 -15.9467 -15.9467 -15.9398 -15.9398 -6.2457 -6.2457 -4.3638 -4.3638 -4.2656 -4.2656 2.1617 2.1617 2.4006 2.4006 2.4075 2.4075 2.8245 2.8245 2.8370 2.8370 3.1519 3.1519 11.1253 11.1253 12.5868 12.5868 12.8355 12.8355 13.4492 13.4492 k = 0.2917 0.1684 0.4763 ( 2383 PWs) bands (ev): -19.6029 -19.6029 -15.9420 -15.9420 -15.9367 -15.9367 -6.2434 -6.2434 -4.3539 -4.3539 -4.2687 -4.2687 2.1841 2.1841 2.3783 2.3783 2.3873 2.3873 2.8148 2.8148 2.8293 2.8293 3.1597 3.1597 11.1642 11.1642 12.5514 12.5514 12.8388 12.8388 13.4374 13.4374 k = 0.2847 0.1644 0.4649 ( 2391 PWs) bands (ev): -19.6079 -19.6079 -15.9396 -15.9396 -15.9307 -15.9307 -6.2410 -6.2410 -4.3440 -4.3440 -4.2712 -4.2712 2.2058 2.2058 2.3550 2.3550 2.3685 2.3685 2.7957 2.7957 2.8301 2.8301 3.1666 3.1666 11.2026 11.2026 12.5175 12.5175 12.8387 12.8387 13.4300 13.4300 k = 0.2778 0.1604 0.4536 ( 2391 PWs) bands (ev): -19.6133 -19.6133 -15.9374 -15.9374 -15.9240 -15.9240 -6.2386 -6.2386 -4.3342 -4.3342 -4.2729 -4.2729 2.2259 2.2259 2.3315 2.3315 2.3511 2.3511 2.7747 2.7747 2.8322 2.8322 3.1725 3.1725 11.2401 11.2401 12.4853 12.4853 12.8347 12.8347 13.4267 13.4267 k = 0.2708 0.1564 0.4423 ( 2395 PWs) bands (ev): -19.6190 -19.6190 -15.9349 -15.9349 -15.9171 -15.9171 -6.2360 -6.2360 -4.3246 -4.3246 -4.2739 -4.2739 2.2427 2.2427 2.3085 2.3085 2.3363 2.3363 2.7523 2.7523 2.8349 2.8349 3.1775 3.1775 11.2762 11.2762 12.4549 12.4549 12.8268 12.8268 13.4274 13.4274 k = 0.2639 0.1524 0.4309 ( 2391 PWs) bands (ev): -19.6249 -19.6249 -15.9319 -15.9319 -15.9101 -15.9101 -6.2334 -6.2334 -4.3151 -4.3151 -4.2741 -4.2741 2.2512 2.2512 2.2874 2.2874 2.3279 2.3279 2.7287 2.7287 2.8382 2.8382 3.1817 3.1817 11.3106 11.3106 12.4266 12.4266 12.8149 12.8149 13.4322 13.4322 k = 0.2569 0.1483 0.4196 ( 2395 PWs) bands (ev): -19.6312 -19.6312 -15.9283 -15.9283 -15.9032 -15.9032 -6.2307 -6.2307 -4.3061 -4.3061 -4.2733 -4.2733 2.2438 2.2438 2.2701 2.2701 2.3314 2.3314 2.7037 2.7037 2.8419 2.8419 3.1850 3.1850 11.3426 11.3426 12.4003 12.4003 12.7992 12.7992 13.4409 13.4409 k = 0.2500 0.1443 0.4082 ( 2395 PWs) bands (ev): -19.6378 -19.6378 -15.9242 -15.9242 -15.8962 -15.8962 -6.2279 -6.2279 -4.2977 -4.2977 -4.2712 -4.2712 2.2248 2.2248 2.2540 2.2540 2.3453 2.3453 2.6775 2.6775 2.8462 2.8462 3.1875 3.1875 11.3716 11.3716 12.3760 12.3760 12.7799 12.7799 13.4532 13.4532 k = 0.2431 0.1403 0.3969 ( 2395 PWs) bands (ev): -19.6446 -19.6446 -15.9196 -15.9196 -15.8894 -15.8894 -6.2249 -6.2249 -4.2903 -4.2903 -4.2677 -4.2677 2.2022 2.2022 2.2367 2.2367 2.3640 2.3640 2.6500 2.6500 2.8509 2.8509 3.1892 3.1892 11.3969 11.3969 12.3539 12.3539 12.7576 12.7576 13.4692 13.4692 k = 0.2361 0.1363 0.3856 ( 2391 PWs) bands (ev): -19.6517 -19.6517 -15.9144 -15.9144 -15.8826 -15.8826 -6.2219 -6.2219 -4.2841 -4.2841 -4.2623 -4.2623 2.1786 2.1786 2.2183 2.2183 2.3849 2.3849 2.6213 2.6213 2.8561 2.8561 3.1902 3.1902 11.4176 11.4176 12.3338 12.3338 12.7328 12.7328 13.4886 13.4886 k = 0.2292 0.1323 0.3742 ( 2399 PWs) bands (ev): -19.6590 -19.6590 -15.9088 -15.9088 -15.8758 -15.8758 -6.2188 -6.2188 -4.2790 -4.2790 -4.2554 -4.2554 2.1549 2.1549 2.1993 2.1993 2.4068 2.4068 2.5914 2.5914 2.8618 2.8618 3.1906 3.1906 11.4329 11.4329 12.3158 12.3158 12.7062 12.7062 13.5113 13.5113 k = 0.2222 0.1283 0.3629 ( 2403 PWs) bands (ev): -19.6665 -19.6665 -15.9027 -15.9027 -15.8692 -15.8692 -6.2156 -6.2156 -4.2745 -4.2745 -4.2476 -4.2476 2.1311 2.1311 2.1799 2.1799 2.4293 2.4293 2.5604 2.5604 2.8679 2.8679 3.1903 3.1903 11.4419 11.4419 12.2998 12.2998 12.6788 12.6788 13.5371 13.5371 k = 0.2153 0.1243 0.3515 ( 2403 PWs) bands (ev): -19.6742 -19.6742 -15.8962 -15.8962 -15.8627 -15.8627 -6.2123 -6.2123 -4.2699 -4.2699 -4.2393 -4.2393 2.1075 2.1075 2.1602 2.1602 2.4523 2.4523 2.5284 2.5284 2.8744 2.8744 3.1894 3.1894 11.4438 11.4438 12.2858 12.2858 12.6515 12.6515 13.5658 13.5658 k = 0.2083 0.1203 0.3402 ( 2401 PWs) bands (ev): -19.6821 -19.6821 -15.8892 -15.8892 -15.8563 -15.8563 -6.2089 -6.2089 -4.2652 -4.2652 -4.2307 -4.2307 2.0841 2.0841 2.1402 2.1402 2.4753 2.4753 2.4958 2.4958 2.8814 2.8814 3.1880 3.1880 11.4377 11.4377 12.2739 12.2739 12.6252 12.6252 13.5972 13.5972 k = 0.2014 0.1163 0.3289 ( 2401 PWs) bands (ev): -19.6901 -19.6901 -15.8819 -15.8819 -15.8501 -15.8501 -6.2054 -6.2054 -4.2601 -4.2601 -4.2222 -4.2222 2.0610 2.0610 2.1200 2.1200 2.4607 2.4607 2.5002 2.5002 2.8887 2.8887 3.1862 3.1862 11.4230 11.4230 12.2638 12.2638 12.6009 12.6009 13.6311 13.6311 k = 0.1944 0.1123 0.3175 ( 2401 PWs) bands (ev): -19.6982 -19.6982 -15.8742 -15.8742 -15.8440 -15.8440 -6.2018 -6.2018 -4.2547 -4.2547 -4.2137 -4.2137 2.0383 2.0383 2.0996 2.0996 2.4261 2.4261 2.5242 2.5242 2.8965 2.8965 3.1839 3.1839 11.3995 11.3995 12.2557 12.2557 12.5790 12.5790 13.6672 13.6672 k = 0.1875 0.1083 0.3062 ( 2401 PWs) bands (ev): -19.7064 -19.7064 -15.8662 -15.8662 -15.8380 -15.8380 -6.1982 -6.1982 -4.2488 -4.2488 -4.2054 -4.2054 2.0159 2.0159 2.0791 2.0791 2.3906 2.3906 2.5487 2.5487 2.9045 2.9045 3.1813 3.1813 11.3671 11.3671 12.2494 12.2494 12.5601 12.5601 13.7053 13.7053 k = 0.1806 0.1042 0.2948 ( 2395 PWs) bands (ev): -19.7146 -19.7146 -15.8579 -15.8579 -15.8322 -15.8322 -6.1945 -6.1945 -4.2426 -4.2426 -4.1972 -4.1972 1.9940 1.9940 2.0584 2.0584 2.3545 2.3545 2.5736 2.5736 2.9129 2.9129 3.1785 3.1785 11.3261 11.3261 12.2448 12.2448 12.5442 12.5442 13.7453 13.7453 k = 0.1736 0.1002 0.2835 ( 2399 PWs) bands (ev): -19.7229 -19.7229 -15.8493 -15.8493 -15.8266 -15.8266 -6.1907 -6.1907 -4.2360 -4.2360 -4.1893 -4.1893 1.9726 1.9726 2.0377 2.0377 2.3179 2.3179 2.5987 2.5987 2.9215 2.9215 3.1753 3.1753 11.2773 11.2773 12.2419 12.2419 12.5312 12.5312 13.7868 13.7868 k = 0.1667 0.0962 0.2722 ( 2403 PWs) bands (ev): -19.7311 -19.7311 -15.8407 -15.8407 -15.8211 -15.8211 -6.1869 -6.1869 -4.2290 -4.2290 -4.1815 -4.1815 1.9517 1.9517 2.0170 2.0170 2.2810 2.2810 2.6241 2.6241 2.9304 2.9304 3.1720 3.1720 11.2215 11.2215 12.2407 12.2407 12.5207 12.5207 13.8296 13.8296 k = 0.1597 0.0922 0.2608 ( 2407 PWs) bands (ev): -19.7393 -19.7393 -15.8318 -15.8318 -15.8159 -15.8159 -6.1831 -6.1831 -4.2218 -4.2218 -4.1740 -4.1740 1.9313 1.9313 1.9963 1.9963 2.2439 2.2439 2.6496 2.6496 2.9395 2.9395 3.1686 3.1686 11.1598 11.1598 12.2410 12.2410 12.5122 12.5122 13.8735 13.8735 k = 0.1528 0.0882 0.2495 ( 2407 PWs) bands (ev): -19.7475 -19.7475 -15.8229 -15.8229 -15.8108 -15.8108 -6.1792 -6.1792 -4.2142 -4.2142 -4.1668 -4.1668 1.9116 1.9116 1.9758 1.9758 2.2068 2.2068 2.6753 2.6753 2.9488 2.9488 3.1651 3.1651 11.0933 11.0933 12.2427 12.2427 12.5052 12.5052 13.9181 13.9181 k = 0.1458 0.0842 0.2381 ( 2415 PWs) bands (ev): -19.7555 -19.7555 -15.8139 -15.8139 -15.8059 -15.8059 -6.1754 -6.1754 -4.2064 -4.2064 -4.1598 -4.1598 1.8924 1.8924 1.9553 1.9553 2.1697 2.1697 2.7010 2.7010 2.9582 2.9582 3.1615 3.1615 11.0231 11.0231 12.2459 12.2459 12.4992 12.4992 13.9632 13.9632 k = 0.1389 0.0802 0.2268 ( 2415 PWs) bands (ev): -19.7634 -19.7634 -15.8050 -15.8050 -15.8012 -15.8012 -6.1715 -6.1715 -4.1985 -4.1985 -4.1531 -4.1531 1.8739 1.8739 1.9351 1.9351 2.1329 2.1329 2.7266 2.7266 2.9677 2.9677 3.1580 3.1580 10.9502 10.9502 12.2503 12.2503 12.4938 12.4938 14.0086 14.0086 k = 0.1319 0.0762 0.2155 ( 2417 PWs) bands (ev): -19.7711 -19.7711 -15.7971 -15.7971 -15.7958 -15.7958 -6.1677 -6.1677 -4.1904 -4.1904 -4.1467 -4.1467 1.8560 1.8560 1.9153 1.9153 2.0966 2.0966 2.7520 2.7520 2.9772 2.9772 3.1545 3.1545 10.8756 10.8756 12.2560 12.2560 12.4886 12.4886 14.0540 14.0540 k = 0.1250 0.0722 0.2041 ( 2401 PWs) bands (ev): -19.7786 -19.7786 -15.7926 -15.7926 -15.7871 -15.7871 -6.1640 -6.1640 -4.1822 -4.1822 -4.1405 -4.1405 1.8388 1.8388 1.8958 1.8958 2.0609 2.0609 2.7770 2.7770 2.9869 2.9869 3.1512 3.1512 10.8003 10.8003 12.2626 12.2626 12.4834 12.4834 14.0991 14.0991 k = 0.1181 0.0682 0.1928 ( 2405 PWs) bands (ev): -19.7859 -19.7859 -15.7885 -15.7885 -15.7785 -15.7785 -6.1603 -6.1603 -4.1740 -4.1740 -4.1347 -4.1347 1.8224 1.8224 1.8768 1.8768 2.0260 2.0260 2.8016 2.8016 2.9965 2.9965 3.1479 3.1479 10.7251 10.7251 12.2702 12.2702 12.4781 12.4781 14.1436 14.1436 k = 0.1111 0.0642 0.1814 ( 2413 PWs) bands (ev): -19.7929 -19.7929 -15.7847 -15.7847 -15.7701 -15.7701 -6.1568 -6.1568 -4.1658 -4.1658 -4.1291 -4.1291 1.8066 1.8066 1.8583 1.8583 1.9920 1.9920 2.8255 2.8255 3.0062 3.0062 3.1449 3.1449 10.6506 10.6506 12.2786 12.2786 12.4725 12.4725 14.1873 14.1873 k = 0.1042 0.0601 0.1701 ( 2413 PWs) bands (ev): -19.7997 -19.7997 -15.7811 -15.7811 -15.7619 -15.7619 -6.1533 -6.1533 -4.1577 -4.1577 -4.1239 -4.1239 1.7915 1.7915 1.8405 1.8405 1.9592 1.9592 2.8485 2.8485 3.0158 3.0158 3.1421 3.1421 10.5776 10.5776 12.2877 12.2877 12.4666 12.4666 14.2298 14.2298 k = 0.0972 0.0561 0.1588 ( 2413 PWs) bands (ev): -19.8061 -19.8061 -15.7778 -15.7778 -15.7540 -15.7540 -6.1499 -6.1499 -4.1497 -4.1497 -4.1190 -4.1190 1.7772 1.7772 1.8234 1.8234 1.9276 1.9276 2.8704 2.8704 3.0256 3.0256 3.1396 3.1396 10.5067 10.5067 12.2973 12.2973 12.4604 12.4604 14.2710 14.2710 k = 0.0903 0.0521 0.1474 ( 2403 PWs) bands (ev): -19.8122 -19.8122 -15.7746 -15.7746 -15.7464 -15.7464 -6.1467 -6.1467 -4.1420 -4.1420 -4.1144 -4.1144 1.7637 1.7637 1.8072 1.8072 1.8975 1.8975 2.8910 2.8910 3.0353 3.0353 3.1374 3.1374 10.4384 10.4384 12.3072 12.3072 12.4540 12.4540 14.3105 14.3105 k = 0.0833 0.0481 0.1361 ( 2401 PWs) bands (ev): -19.8180 -19.8180 -15.7717 -15.7717 -15.7392 -15.7392 -6.1437 -6.1437 -4.1345 -4.1345 -4.1101 -4.1101 1.7508 1.7508 1.7918 1.7918 1.8691 1.8691 2.9100 2.9100 3.0452 3.0452 3.1355 3.1355 10.3732 10.3732 12.3173 12.3173 12.4474 12.4474 14.3481 14.3481 k = 0.0764 0.0441 0.1247 ( 2397 PWs) bands (ev): -19.8234 -19.8234 -15.7690 -15.7690 -15.7324 -15.7324 -6.1408 -6.1408 -4.1274 -4.1274 -4.1062 -4.1062 1.7387 1.7387 1.7775 1.7775 1.8424 1.8424 2.9273 2.9273 3.0551 3.0551 3.1339 3.1339 10.3116 10.3116 12.3274 12.3274 12.4408 12.4408 14.3835 14.3835 k = 0.0694 0.0401 0.1134 ( 2399 PWs) bands (ev): -19.8284 -19.8284 -15.7665 -15.7665 -15.7261 -15.7261 -6.1382 -6.1382 -4.1206 -4.1206 -4.1025 -4.1025 1.7272 1.7272 1.7643 1.7643 1.8178 1.8178 2.9427 2.9427 3.0652 3.0652 3.1328 3.1328 10.2539 10.2539 12.3374 12.3374 12.4343 12.4343 14.4164 14.4164 k = 0.0625 0.0361 0.1021 ( 2393 PWs) bands (ev): -19.8329 -19.8329 -15.7643 -15.7643 -15.7202 -15.7202 -6.1357 -6.1357 -4.1143 -4.1143 -4.0993 -4.0993 1.7164 1.7164 1.7523 1.7523 1.7952 1.7952 2.9561 2.9561 3.0752 3.0752 3.1319 3.1319 10.2007 10.2007 12.3471 12.3471 12.4279 12.4279 14.4466 14.4466 k = 0.0556 0.0321 0.0907 ( 2405 PWs) bands (ev): -19.8371 -19.8371 -15.7623 -15.7623 -15.7149 -15.7149 -6.1334 -6.1334 -4.1085 -4.1085 -4.0963 -4.0963 1.7063 1.7063 1.7415 1.7415 1.7749 1.7749 2.9675 2.9675 3.0851 3.0851 3.1314 3.1314 10.1521 10.1521 12.3563 12.3563 12.4219 12.4219 14.4737 14.4737 k = 0.0486 0.0281 0.0794 ( 2409 PWs) bands (ev): -19.8408 -19.8408 -15.7606 -15.7606 -15.7101 -15.7101 -6.1314 -6.1314 -4.1033 -4.1033 -4.0937 -4.0937 1.6968 1.6968 1.7320 1.7320 1.7571 1.7571 2.9769 2.9769 3.0947 3.0947 3.1311 3.1311 10.1085 10.1085 12.3648 12.3648 12.4162 12.4162 14.4976 14.4976 k = 0.0417 0.0241 0.0680 ( 2413 PWs) bands (ev): -19.8440 -19.8440 -15.7591 -15.7591 -15.7060 -15.7060 -6.1297 -6.1297 -4.0986 -4.0986 -4.0915 -4.0915 1.6881 1.6881 1.7238 1.7238 1.7418 1.7418 2.9845 2.9845 3.1036 3.1036 3.1311 3.1311 10.0702 10.0702 12.3726 12.3726 12.4111 12.4111 14.5180 14.5180 k = 0.0347 0.0200 0.0567 ( 2421 PWs) bands (ev): -19.8468 -19.8468 -15.7578 -15.7578 -15.7024 -15.7024 -6.1282 -6.1282 -4.0946 -4.0946 -4.0895 -4.0895 1.6802 1.6802 1.7169 1.7169 1.7290 1.7290 2.9906 2.9906 3.1117 3.1117 3.1312 3.1312 10.0374 10.0374 12.3794 12.3794 12.4066 12.4066 14.5348 14.5348 k = 0.0278 0.0160 0.0454 ( 2421 PWs) bands (ev): -19.8490 -19.8490 -15.7567 -15.7567 -15.6994 -15.6994 -6.1269 -6.1269 -4.0912 -4.0912 -4.0880 -4.0880 1.6733 1.6733 1.7113 1.7113 1.7188 1.7188 2.9952 2.9952 3.1187 3.1187 3.1314 3.1314 10.0103 10.0103 12.3852 12.3852 12.4028 12.4028 14.5480 14.5480 k = 0.0208 0.0120 0.0340 ( 2421 PWs) bands (ev): -19.8508 -19.8508 -15.7559 -15.7559 -15.6971 -15.6971 -6.1259 -6.1259 -4.0886 -4.0886 -4.0867 -4.0867 1.6676 1.6676 1.7069 1.7069 1.7110 1.7110 2.9986 2.9986 3.1244 3.1244 3.1316 3.1316 9.9890 9.9890 12.3898 12.3898 12.3998 12.3998 14.5577 14.5577 k = 0.0139 0.0080 0.0227 ( 2421 PWs) bands (ev): -19.8521 -19.8521 -15.7553 -15.7553 -15.6955 -15.6955 -6.1252 -6.1252 -4.0867 -4.0867 -4.0859 -4.0859 1.6633 1.6633 1.7038 1.7038 1.7056 1.7056 3.0009 3.0009 3.1286 3.1286 3.1318 3.1318 9.9737 9.9737 12.3931 12.3931 12.3976 12.3976 14.5642 14.5642 k = 0.0069 0.0040 0.0113 ( 2421 PWs) bands (ev): -19.8528 -19.8528 -15.7550 -15.7550 -15.6945 -15.6945 -6.1248 -6.1248 -4.0856 -4.0856 -4.0853 -4.0853 1.6607 1.6607 1.7020 1.7020 1.7024 1.7024 3.0023 3.0023 3.1312 3.1312 3.1320 3.1320 9.9645 9.9645 12.3951 12.3951 12.3963 12.3963 14.5679 14.5679 k = 0.0000 0.0000 0.0000 ( 2421 PWs) bands (ev): -19.8531 -19.8531 -15.7548 -15.7548 -15.6941 -15.6941 -6.1247 -6.1247 -4.0852 -4.0852 -4.0852 -4.0852 1.6598 1.6598 1.7014 1.7014 1.7014 1.7014 3.0027 3.0027 3.1320 3.1320 3.1320 3.1320 9.9614 9.9614 12.3958 12.3958 12.3958 12.3958 14.5692 14.5692 k = 0.0000 0.0000 0.0000 ( 2421 PWs) bands (ev): -19.8531 -19.8531 -15.7548 -15.7548 -15.6941 -15.6941 -6.1247 -6.1247 -4.0852 -4.0852 -4.0852 -4.0852 1.6598 1.6598 1.7014 1.7014 1.7014 1.7014 3.0027 3.0027 3.1320 3.1320 3.1320 3.1320 9.9614 9.9614 12.3958 12.3958 12.3958 12.3958 14.5692 14.5692 k = 0.0114 0.0066 0.0046 ( 2421 PWs) bands (ev): -19.8528 -19.8528 -15.7550 -15.7550 -15.6945 -15.6945 -6.1248 -6.1248 -4.0855 -4.0855 -4.0854 -4.0854 1.6607 1.6607 1.7020 1.7020 1.7025 1.7025 3.0023 3.0023 3.1313 3.1313 3.1319 3.1319 9.9645 9.9645 12.3957 12.3957 12.3957 12.3957 14.5680 14.5680 k = 0.0227 0.0131 0.0093 ( 2421 PWs) bands (ev): -19.8521 -19.8521 -15.7553 -15.7553 -15.6955 -15.6955 -6.1252 -6.1252 -4.0864 -4.0864 -4.0862 -4.0862 1.6633 1.6633 1.7038 1.7038 1.7057 1.7057 3.0009 3.0009 3.1290 3.1290 3.1314 3.1314 9.9738 9.9738 12.3953 12.3953 12.3954 12.3954 14.5645 14.5645 k = 0.0341 0.0197 0.0139 ( 2421 PWs) bands (ev): -19.8508 -19.8508 -15.7559 -15.7559 -15.6971 -15.6971 -6.1259 -6.1259 -4.0879 -4.0879 -4.0874 -4.0874 1.6675 1.6675 1.7068 1.7068 1.7113 1.7113 2.9987 2.9987 3.1254 3.1254 3.1305 3.1305 9.9891 9.9891 12.3948 12.3948 12.3948 12.3948 14.5583 14.5583 k = 0.0455 0.0262 0.0186 ( 2418 PWs) bands (ev): -19.8490 -19.8490 -15.7567 -15.7567 -15.6995 -15.6995 -6.1269 -6.1269 -4.0901 -4.0901 -4.0892 -4.0892 1.6731 1.6731 1.7109 1.7109 1.7194 1.7194 2.9955 2.9955 3.1204 3.1204 3.1294 3.1294 10.0104 10.0104 12.3940 12.3940 12.3940 12.3940 14.5493 14.5493 k = 0.0568 0.0328 0.0232 ( 2421 PWs) bands (ev): -19.8467 -19.8467 -15.7578 -15.7578 -15.7024 -15.7024 -6.1282 -6.1282 -4.0928 -4.0928 -4.0914 -4.0914 1.6798 1.6798 1.7162 1.7162 1.7302 1.7302 2.9913 2.9913 3.1142 3.1142 3.1280 3.1280 10.0376 10.0376 12.3930 12.3930 12.3930 12.3930 14.5372 14.5372 k = 0.0682 0.0394 0.0278 ( 2415 PWs) bands (ev): -19.8440 -19.8440 -15.7591 -15.7591 -15.7060 -15.7060 -6.1297 -6.1297 -4.0961 -4.0961 -4.0940 -4.0940 1.6874 1.6874 1.7226 1.7226 1.7438 1.7438 2.9860 2.9860 3.1070 3.1070 3.1262 3.1262 10.0705 10.0705 12.3918 12.3918 12.3919 12.3919 14.5218 14.5218 k = 0.0795 0.0459 0.0325 ( 2409 PWs) bands (ev): -19.8407 -19.8407 -15.7607 -15.7607 -15.7101 -15.7101 -6.1314 -6.1314 -4.0999 -4.0999 -4.0972 -4.0972 1.6958 1.6958 1.7300 1.7300 1.7602 1.7602 2.9795 2.9795 3.0989 3.0989 3.1242 3.1242 10.1089 10.1089 12.3904 12.3904 12.3906 12.3906 14.5032 14.5032 k = 0.0909 0.0525 0.0371 ( 2409 PWs) bands (ev): -19.8371 -19.8371 -15.7625 -15.7625 -15.7148 -15.7148 -6.1334 -6.1334 -4.1042 -4.1042 -4.1007 -4.1007 1.7049 1.7049 1.7385 1.7385 1.7794 1.7794 2.9718 2.9718 3.0903 3.0903 3.1220 3.1220 10.1525 10.1525 12.3890 12.3890 12.3892 12.3892 14.4815 14.4815 k = 0.1023 0.0590 0.0418 ( 2397 PWs) bands (ev): -19.8329 -19.8329 -15.7646 -15.7646 -15.7200 -15.7200 -6.1357 -6.1357 -4.1090 -4.1090 -4.1047 -4.1047 1.7146 1.7146 1.7479 1.7479 1.8012 1.8012 2.9628 2.9628 3.0813 3.0813 3.1195 3.1195 10.2011 10.2011 12.3874 12.3874 12.3877 12.3877 14.4570 14.4570 k = 0.1136 0.0656 0.0464 ( 2394 PWs) bands (ev): -19.8283 -19.8283 -15.7670 -15.7670 -15.7257 -15.7257 -6.1381 -6.1381 -4.1142 -4.1142 -4.1090 -4.1090 1.7251 1.7251 1.7582 1.7582 1.8254 1.8254 2.9524 2.9524 3.0721 3.0721 3.1169 3.1169 10.2544 10.2544 12.3858 12.3858 12.3861 12.3861 14.4299 14.4299 k = 0.1250 0.0722 0.0510 ( 2400 PWs) bands (ev): -19.8234 -19.8234 -15.7698 -15.7698 -15.7317 -15.7317 -6.1407 -6.1407 -4.1198 -4.1198 -4.1137 -4.1137 1.7361 1.7361 1.7693 1.7693 1.8519 1.8519 2.9405 2.9405 3.0630 3.0630 3.1141 3.1141 10.3120 10.3120 12.3841 12.3841 12.3846 12.3846 14.4004 14.4004 k = 0.1364 0.0787 0.0557 ( 2391 PWs) bands (ev): -19.8180 -19.8180 -15.7730 -15.7730 -15.7379 -15.7379 -6.1436 -6.1436 -4.1258 -4.1258 -4.1188 -4.1188 1.7478 1.7478 1.7812 1.7812 1.8806 1.8806 2.9273 2.9273 3.0541 3.0541 3.1112 3.1112 10.3735 10.3735 12.3824 12.3824 12.3830 12.3830 14.3689 14.3689 k = 0.1477 0.0853 0.0603 ( 2391 PWs) bands (ev): -19.8123 -19.8123 -15.7767 -15.7767 -15.7442 -15.7442 -6.1465 -6.1465 -4.1321 -4.1321 -4.1241 -4.1241 1.7601 1.7601 1.7938 1.7938 1.9112 1.9112 2.9128 2.9128 3.0455 3.0455 3.1081 3.1081 10.4387 10.4387 12.3807 12.3807 12.3814 12.3814 14.3355 14.3355 k = 0.1591 0.0919 0.0649 ( 2397 PWs) bands (ev): -19.8062 -19.8062 -15.7811 -15.7811 -15.7504 -15.7504 -6.1497 -6.1497 -4.1387 -4.1387 -4.1297 -4.1297 1.7729 1.7729 1.8070 1.8070 1.9436 1.9436 2.8970 2.8970 3.0373 3.0373 3.1050 3.1050 10.5071 10.5071 12.3791 12.3791 12.3800 12.3800 14.3006 14.3006 k = 0.1705 0.0984 0.0696 ( 2397 PWs) bands (ev): -19.7998 -19.7998 -15.7864 -15.7864 -15.7563 -15.7563 -6.1529 -6.1529 -4.1456 -4.1456 -4.1356 -4.1356 1.7862 1.7862 1.8207 1.8207 1.9776 1.9776 2.8803 2.8803 3.0295 3.0295 3.1019 3.1019 10.5783 10.5783 12.3776 12.3776 12.3786 12.3786 14.2643 14.2643 k = 0.1818 0.1050 0.0742 ( 2409 PWs) bands (ev): -19.7932 -19.7932 -15.7926 -15.7926 -15.7618 -15.7618 -6.1563 -6.1563 -4.1526 -4.1526 -4.1416 -4.1416 1.7999 1.7999 1.8348 1.8348 2.0130 2.0130 2.8628 2.8628 3.0220 3.0220 3.0988 3.0988 10.6518 10.6518 12.3761 12.3761 12.3773 12.3773 14.2268 14.2268 k = 0.1932 0.1115 0.0789 ( 2409 PWs) bands (ev): -19.7862 -19.7862 -15.7997 -15.7997 -15.7668 -15.7668 -6.1598 -6.1598 -4.1598 -4.1598 -4.1479 -4.1479 1.8140 1.8140 1.8492 1.8492 2.0496 2.0496 2.8446 2.8446 3.0148 3.0148 3.0958 3.0958 10.7272 10.7272 12.3748 12.3748 12.3762 12.3762 14.1882 14.1882 k = 0.2045 0.1181 0.0835 ( 2409 PWs) bands (ev): -19.7791 -19.7791 -15.8077 -15.8077 -15.7712 -15.7712 -6.1633 -6.1633 -4.1671 -4.1671 -4.1542 -4.1542 1.8283 1.8283 1.8639 1.8639 2.0873 2.0873 2.8260 2.8260 3.0080 3.0080 3.0928 3.0928 10.8041 10.8041 12.3736 12.3736 12.3753 12.3753 14.1487 14.1487 k = 0.2159 0.1247 0.0881 ( 2409 PWs) bands (ev): -19.7718 -19.7718 -15.8164 -15.8164 -15.7753 -15.7753 -6.1669 -6.1669 -4.1744 -4.1744 -4.1607 -4.1607 1.8428 1.8428 1.8788 1.8788 2.1257 2.1257 2.8071 2.8071 3.0016 3.0016 3.0900 3.0900 10.8820 10.8820 12.3726 12.3726 12.3746 12.3746 14.1083 14.1083 k = 0.2273 0.1312 0.0928 ( 2412 PWs) bands (ev): -19.7643 -19.7643 -15.8256 -15.8256 -15.7790 -15.7790 -6.1705 -6.1705 -4.1818 -4.1818 -4.1673 -4.1673 1.8575 1.8575 1.8937 1.8937 2.1648 2.1648 2.7881 2.7881 2.9954 2.9954 3.0873 3.0873 10.9604 10.9604 12.3718 12.3718 12.3740 12.3740 14.0669 14.0669 k = 0.2386 0.1378 0.0974 ( 2412 PWs) bands (ev): -19.7567 -19.7567 -15.8352 -15.8352 -15.7826 -15.7826 -6.1741 -6.1741 -4.1892 -4.1892 -4.1739 -4.1739 1.8722 1.8722 1.9086 1.9086 2.2044 2.2044 2.7692 2.7692 2.9896 2.9896 3.0848 3.0848 11.0389 11.0389 12.3711 12.3711 12.3737 12.3737 14.0247 14.0247 k = 0.2500 0.1443 0.1021 ( 2418 PWs) bands (ev): -19.7490 -19.7490 -15.8452 -15.8452 -15.7859 -15.7859 -6.1777 -6.1777 -4.1965 -4.1965 -4.1805 -4.1805 1.8868 1.8868 1.9233 1.9233 2.2441 2.2441 2.7504 2.7504 2.9841 2.9841 3.0825 3.0825 11.1171 11.1171 12.3706 12.3706 12.3735 12.3735 13.9814 13.9814 k = 0.2614 0.1509 0.1067 ( 2424 PWs) bands (ev): -19.7413 -19.7413 -15.8553 -15.8553 -15.7892 -15.7892 -6.1813 -6.1813 -4.2037 -4.2037 -4.1870 -4.1870 1.9014 1.9014 1.9379 1.9379 2.2837 2.2837 2.7320 2.7320 2.9789 2.9789 3.0804 3.0804 11.1945 11.1945 12.3703 12.3703 12.3736 12.3736 13.9371 13.9371 k = 0.2727 0.1575 0.1113 ( 2406 PWs) bands (ev): -19.7335 -19.7335 -15.8654 -15.8654 -15.7923 -15.7923 -6.1849 -6.1849 -4.2108 -4.2108 -4.1935 -4.1935 1.9157 1.9157 1.9522 1.9522 2.3232 2.3232 2.7142 2.7142 2.9741 2.9741 3.0786 3.0786 11.2709 11.2709 12.3702 12.3702 12.3739 12.3739 13.8914 13.8914 k = 0.2841 0.1640 0.1160 ( 2403 PWs) bands (ev): -19.7258 -19.7258 -15.8756 -15.8756 -15.7953 -15.7953 -6.1884 -6.1884 -4.2178 -4.2178 -4.1999 -4.1999 1.9298 1.9298 1.9661 1.9661 2.3622 2.3622 2.6969 2.6969 2.9696 2.9696 3.0771 3.0771 11.3458 11.3458 12.3703 12.3703 12.3743 12.3743 13.8444 13.8444 k = 0.2955 0.1706 0.1206 ( 2406 PWs) bands (ev): -19.7182 -19.7182 -15.8858 -15.8858 -15.7982 -15.7982 -6.1918 -6.1918 -4.2246 -4.2246 -4.2062 -4.2062 1.9435 1.9435 1.9796 1.9796 2.4004 2.4004 2.6802 2.6802 2.9654 2.9654 3.0758 3.0758 11.4190 11.4190 12.3705 12.3705 12.3750 12.3750 13.7959 13.7959 k = 0.3068 0.1771 0.1253 ( 2421 PWs) bands (ev): -19.7107 -19.7107 -15.8958 -15.8958 -15.8010 -15.8010 -6.1952 -6.1952 -4.2311 -4.2311 -4.2123 -4.2123 1.9568 1.9568 1.9926 1.9926 2.4375 2.4375 2.6645 2.6645 2.9617 2.9617 3.0748 3.0748 11.4903 11.4903 12.3708 12.3708 12.3759 12.3759 13.7456 13.7456 k = 0.3182 0.1837 0.1299 ( 2418 PWs) bands (ev): -19.7034 -19.7034 -15.9056 -15.9056 -15.8037 -15.8037 -6.1984 -6.1984 -4.2375 -4.2375 -4.2183 -4.2183 1.9696 1.9696 2.0051 2.0051 2.4733 2.4733 2.6499 2.6499 2.9583 2.9583 3.0740 3.0740 11.5595 11.5595 12.3713 12.3713 12.3769 12.3769 13.6937 13.6937 k = 0.3295 0.1903 0.1345 ( 2424 PWs) bands (ev): -19.6962 -19.6962 -15.9152 -15.9152 -15.8063 -15.8063 -6.2015 -6.2015 -4.2435 -4.2435 -4.2240 -4.2240 1.9819 1.9819 2.0169 2.0169 2.5071 2.5071 2.6368 2.6368 2.9554 2.9554 3.0735 3.0735 11.6265 11.6265 12.3719 12.3719 12.3781 12.3781 13.6400 13.6400 k = 0.3409 0.1968 0.1392 ( 2418 PWs) bands (ev): -19.6893 -19.6893 -15.9245 -15.9245 -15.8088 -15.8088 -6.2044 -6.2044 -4.2493 -4.2493 -4.2295 -4.2295 1.9936 1.9936 2.0281 2.0281 2.5376 2.5376 2.6263 2.6263 2.9529 2.9529 3.0733 3.0733 11.6912 11.6912 12.3727 12.3727 12.3795 12.3795 13.5847 13.5847 k = 0.3523 0.2034 0.1438 ( 2418 PWs) bands (ev): -19.6827 -19.6827 -15.9334 -15.9334 -15.8111 -15.8111 -6.2073 -6.2073 -4.2548 -4.2548 -4.2347 -4.2347 2.0046 2.0046 2.0386 2.0386 2.5613 2.5613 2.6220 2.6220 2.9508 2.9508 3.0733 3.0733 11.7537 11.7537 12.3735 12.3735 12.3809 12.3809 13.5279 13.5279 k = 0.3636 0.2099 0.1485 ( 2421 PWs) bands (ev): -19.6763 -19.6763 -15.9419 -15.9419 -15.8133 -15.8133 -6.2099 -6.2099 -4.2599 -4.2599 -4.2396 -4.2396 2.0149 2.0149 2.0483 2.0483 2.5710 2.5710 2.6307 2.6307 2.9492 2.9492 3.0735 3.0735 11.8140 11.8140 12.3743 12.3743 12.3825 12.3825 13.4699 13.4699 k = 0.3750 0.2165 0.1531 ( 2418 PWs) bands (ev): -19.6704 -19.6704 -15.9500 -15.9500 -15.8153 -15.8153 -6.2124 -6.2124 -4.2647 -4.2647 -4.2443 -4.2443 2.0245 2.0245 2.0573 2.0573 2.5683 2.5683 2.6506 2.6506 2.9480 2.9480 3.0739 3.0739 11.8721 11.8721 12.3752 12.3752 12.3842 12.3842 13.4110 13.4110 k = 0.3864 0.2231 0.1577 ( 2418 PWs) bands (ev): -19.6648 -19.6648 -15.9575 -15.9575 -15.8173 -15.8173 -6.2147 -6.2147 -4.2691 -4.2691 -4.2485 -4.2485 2.0334 2.0334 2.0656 2.0656 2.5614 2.5614 2.6736 2.6736 2.9473 2.9473 3.0744 3.0744 11.9281 11.9281 12.3761 12.3761 12.3861 12.3861 13.3516 13.3516 k = 0.3977 0.2296 0.1624 ( 2419 PWs) bands (ev): -19.6596 -19.6596 -15.9644 -15.9644 -15.8190 -15.8190 -6.2168 -6.2168 -4.2731 -4.2731 -4.2525 -4.2525 2.0414 2.0414 2.0731 2.0731 2.5537 2.5537 2.6960 2.6960 2.9470 2.9470 3.0750 3.0750 11.9819 11.9819 12.3770 12.3770 12.3881 12.3881 13.2921 13.2921 k = 0.4091 0.2362 0.1670 ( 2413 PWs) bands (ev): -19.6549 -19.6549 -15.9707 -15.9707 -15.8206 -15.8206 -6.2187 -6.2187 -4.2768 -4.2768 -4.2560 -4.2560 2.0486 2.0486 2.0798 2.0798 2.5462 2.5462 2.7167 2.7167 2.9471 2.9471 3.0756 3.0756 12.0335 12.0335 12.3779 12.3779 12.3903 12.3903 13.2333 13.2333 k = 0.4205 0.2427 0.1716 ( 2407 PWs) bands (ev): -19.6507 -19.6507 -15.9764 -15.9764 -15.8220 -15.8220 -6.2204 -6.2204 -4.2800 -4.2800 -4.2592 -4.2592 2.0551 2.0551 2.0857 2.0857 2.5394 2.5394 2.7352 2.7352 2.9476 2.9476 3.0763 3.0763 12.0825 12.0825 12.3787 12.3787 12.3927 12.3927 13.1758 13.1758 k = 0.4318 0.2493 0.1763 ( 2407 PWs) bands (ev): -19.6470 -19.6470 -15.9814 -15.9814 -15.8232 -15.8232 -6.2219 -6.2219 -4.2829 -4.2829 -4.2620 -4.2620 2.0606 2.0606 2.0908 2.0908 2.5333 2.5333 2.7512 2.7512 2.9484 2.9484 3.0770 3.0770 12.1286 12.1286 12.3794 12.3794 12.3956 12.3956 13.1205 13.1205 k = 0.4432 0.2559 0.1809 ( 2401 PWs) bands (ev): -19.6438 -19.6438 -15.9857 -15.9857 -15.8243 -15.8243 -6.2232 -6.2232 -4.2853 -4.2853 -4.2644 -4.2644 2.0653 2.0653 2.0951 2.0951 2.5281 2.5281 2.7648 2.7648 2.9494 2.9494 3.0777 3.0777 12.1710 12.1710 12.3801 12.3801 12.3989 12.3989 13.0684 13.0684 k = 0.4545 0.2624 0.1856 ( 2401 PWs) bands (ev): -19.6412 -19.6412 -15.9893 -15.9893 -15.8251 -15.8251 -6.2243 -6.2243 -4.2872 -4.2872 -4.2664 -4.2664 2.0692 2.0692 2.0986 2.0986 2.5239 2.5239 2.7757 2.7757 2.9505 2.9505 3.0782 3.0782 12.2084 12.2084 12.3807 12.3807 12.4030 12.4030 13.0211 13.0211 k = 0.4659 0.2690 0.1902 ( 2392 PWs) bands (ev): -19.6391 -19.6391 -15.9920 -15.9920 -15.8258 -15.8258 -6.2251 -6.2251 -4.2888 -4.2888 -4.2679 -4.2679 2.0722 2.0722 2.1013 2.1013 2.5205 2.5205 2.7842 2.7842 2.9516 2.9516 3.0787 3.0787 12.2395 12.2395 12.3811 12.3811 12.4078 12.4078 12.9803 12.9803 k = 0.4773 0.2756 0.1948 ( 2398 PWs) bands (ev): -19.6376 -19.6376 -15.9940 -15.9940 -15.8263 -15.8263 -6.2257 -6.2257 -4.2899 -4.2899 -4.2690 -4.2690 2.0743 2.0743 2.1033 2.1033 2.5181 2.5181 2.7901 2.7901 2.9525 2.9525 3.0791 3.0791 12.2627 12.2627 12.3815 12.3815 12.4129 12.4129 12.9483 12.9483 k = 0.4886 0.2821 0.1995 ( 2392 PWs) bands (ev): -19.6367 -19.6367 -15.9952 -15.9952 -15.8266 -15.8266 -6.2260 -6.2260 -4.2906 -4.2906 -4.2697 -4.2697 2.0756 2.0756 2.1044 2.1044 2.5167 2.5167 2.7937 2.7937 2.9531 2.9531 3.0793 3.0793 12.2768 12.2768 12.3817 12.3817 12.4170 12.4170 12.9277 12.9277 k = 0.5000 0.2887 0.2041 ( 2392 PWs) bands (ev): -19.6364 -19.6364 -15.9956 -15.9956 -15.8267 -15.8267 -6.2261 -6.2261 -4.2908 -4.2908 -4.2699 -4.2699 2.0761 2.0761 2.1048 2.1048 2.5162 2.5162 2.7948 2.7948 2.9533 2.9533 3.0794 3.0794 12.2816 12.2816 12.3817 12.3817 12.4187 12.4187 12.9205 12.9205 k = 0.5000 0.2887 0.2041 ( 2392 PWs) bands (ev): -19.6364 -19.6364 -15.9956 -15.9956 -15.8267 -15.8267 -6.2261 -6.2261 -4.2908 -4.2908 -4.2699 -4.2699 2.0761 2.0761 2.1048 2.1048 2.5162 2.5162 2.7948 2.7948 2.9533 2.9533 3.0794 3.0794 12.2816 12.2816 12.3817 12.3817 12.4187 12.4187 12.9205 12.9205 k = 0.5039 0.2774 0.2105 ( 2392 PWs) bands (ev): -19.6363 -19.6363 -15.9956 -15.9956 -15.8270 -15.8270 -6.2262 -6.2262 -4.2909 -4.2909 -4.2700 -4.2700 2.0770 2.0770 2.1056 2.1056 2.5147 2.5147 2.7951 2.7951 2.9536 2.9536 3.0795 3.0795 12.2814 12.2814 12.3732 12.3732 12.4139 12.4139 12.9363 12.9363 k = 0.5078 0.2661 0.2169 ( 2397 PWs) bands (ev): -19.6359 -19.6359 -15.9955 -15.9955 -15.8278 -15.8278 -6.2264 -6.2264 -4.2913 -4.2913 -4.2704 -4.2704 2.0797 2.0797 2.1081 2.1081 2.5101 2.5101 2.7958 2.7958 2.9544 2.9544 3.0800 3.0800 12.2774 12.2774 12.3447 12.3447 12.4106 12.4106 12.9784 12.9784 k = 0.5117 0.2548 0.2233 ( 2401 PWs) bands (ev): -19.6352 -19.6352 -15.9953 -15.9953 -15.8291 -15.8291 -6.2267 -6.2267 -4.2920 -4.2920 -4.2709 -4.2709 2.0841 2.0841 2.1122 2.1122 2.5028 2.5028 2.7970 2.7970 2.9556 2.9556 3.0809 3.0809 12.2500 12.2500 12.3209 12.3209 12.4134 12.4134 13.0372 13.0372 k = 0.5156 0.2436 0.2296 ( 2403 PWs) bands (ev): -19.6343 -19.6343 -15.9951 -15.9951 -15.8309 -15.8309 -6.2272 -6.2272 -4.2932 -4.2932 -4.2715 -4.2715 2.0903 2.0903 2.1178 2.1178 2.4928 2.4928 2.7987 2.7987 2.9571 2.9571 3.0821 3.0821 12.1905 12.1905 12.3206 12.3206 12.4196 12.4196 13.1042 13.1042 k = 0.5195 0.2323 0.2360 ( 2405 PWs) bands (ev): -19.6331 -19.6331 -15.9947 -15.9947 -15.8332 -15.8332 -6.2277 -6.2277 -4.2950 -4.2950 -4.2719 -4.2719 2.0982 2.0982 2.1251 2.1251 2.4805 2.4805 2.8007 2.8007 2.9586 2.9586 3.0837 3.0837 12.1188 12.1188 12.3296 12.3296 12.4284 12.4284 13.1741 13.1741 k = 0.5234 0.2210 0.2424 ( 2407 PWs) bands (ev): -19.6317 -19.6317 -15.9943 -15.9943 -15.8360 -15.8360 -6.2284 -6.2284 -4.2974 -4.2974 -4.2721 -4.2721 2.1076 2.1076 2.1339 2.1339 2.4662 2.4662 2.8030 2.8030 2.9599 2.9599 3.0857 3.0857 12.0429 12.0429 12.3428 12.3428 12.4394 12.4394 13.2430 13.2430 k = 0.5273 0.2097 0.2488 ( 2404 PWs) bands (ev): -19.6300 -19.6300 -15.9939 -15.9939 -15.8393 -15.8393 -6.2293 -6.2293 -4.3005 -4.3005 -4.2721 -4.2721 2.1184 2.1184 2.1443 2.1443 2.4501 2.4501 2.8057 2.8057 2.9609 2.9609 3.0880 3.0880 11.9657 11.9657 12.3587 12.3587 12.4527 12.4527 13.3084 13.3084 k = 0.5312 0.1985 0.2552 ( 2404 PWs) bands (ev): -19.6282 -19.6282 -15.9933 -15.9933 -15.8430 -15.8430 -6.2302 -6.2302 -4.3044 -4.3044 -4.2717 -4.2717 2.1305 2.1305 2.1561 2.1561 2.4327 2.4327 2.8088 2.8088 2.9614 2.9614 3.0906 3.0906 11.8886 11.8886 12.3769 12.3769 12.4682 12.4682 13.3681 13.3681 k = 0.5352 0.1872 0.2615 ( 2402 PWs) bands (ev): -19.6261 -19.6261 -15.9928 -15.9928 -15.8471 -15.8471 -6.2313 -6.2313 -4.3089 -4.3089 -4.2709 -4.2709 2.1437 2.1437 2.1693 2.1693 2.4144 2.4144 2.8121 2.8121 2.9613 2.9613 3.0934 3.0934 11.8124 11.8124 12.3970 12.3970 12.4858 12.4858 13.4205 13.4205 k = 0.5391 0.1759 0.2679 ( 2410 PWs) bands (ev): -19.6238 -19.6238 -15.9922 -15.9922 -15.8516 -15.8516 -6.2324 -6.2324 -4.3141 -4.3141 -4.2699 -4.2699 2.1577 2.1577 2.1838 2.1838 2.3955 2.3955 2.8157 2.8157 2.9606 2.9606 3.0963 3.0963 11.7376 11.7376 12.4187 12.4187 12.5056 12.5056 13.4644 13.4644 k = 0.5430 0.1646 0.2743 ( 2402 PWs) bands (ev): -19.6213 -19.6213 -15.9915 -15.9915 -15.8564 -15.8564 -6.2337 -6.2337 -4.3197 -4.3197 -4.2686 -4.2686 2.1721 2.1721 2.1995 2.1995 2.3767 2.3767 2.8196 2.8196 2.9591 2.9591 3.0992 3.0992 11.6647 11.6647 12.4416 12.4416 12.5274 12.5274 13.4993 13.4993 k = 0.5469 0.1534 0.2807 ( 2402 PWs) bands (ev): -19.6186 -19.6186 -15.9908 -15.9908 -15.8615 -15.8615 -6.2351 -6.2351 -4.3259 -4.3259 -4.2670 -4.2670 2.1860 2.1860 2.2162 2.2162 2.3589 2.3589 2.8238 2.8238 2.9570 2.9570 3.1018 3.1018 11.5939 11.5939 12.4655 12.4655 12.5511 12.5511 13.5253 13.5253 k = 0.5508 0.1421 0.2870 ( 2400 PWs) bands (ev): -19.6158 -19.6158 -15.9901 -15.9901 -15.8668 -15.8668 -6.2365 -6.2365 -4.3325 -4.3325 -4.2652 -4.2652 2.1982 2.1982 2.2337 2.2337 2.3436 2.3436 2.8283 2.8283 2.9543 2.9543 3.1042 3.1042 11.5254 11.5254 12.4902 12.4902 12.5765 12.5765 13.5431 13.5431 k = 0.5547 0.1308 0.2934 ( 2399 PWs) bands (ev): -19.6129 -19.6129 -15.9894 -15.9894 -15.8724 -15.8724 -6.2381 -6.2381 -4.3394 -4.3394 -4.2631 -4.2631 2.2063 2.2063 2.2518 2.2518 2.3334 2.3334 2.8331 2.8331 2.9510 2.9510 3.1061 3.1061 11.4593 11.4593 12.5155 12.5155 12.6032 12.6032 13.5538 13.5538 k = 0.5586 0.1195 0.2998 ( 2401 PWs) bands (ev): -19.6099 -19.6099 -15.9887 -15.9887 -15.8781 -15.8781 -6.2397 -6.2397 -4.3466 -4.3466 -4.2609 -4.2609 2.2072 2.2072 2.2705 2.2705 2.3312 2.3312 2.8382 2.8382 2.9472 2.9472 3.1075 3.1075 11.3958 11.3958 12.5411 12.5411 12.6307 12.6307 13.5588 13.5588 k = 0.5625 0.1083 0.3062 ( 2407 PWs) bands (ev): -19.6068 -19.6068 -15.9881 -15.9881 -15.8839 -15.8839 -6.2414 -6.2414 -4.3541 -4.3541 -4.2584 -4.2584 2.1996 2.1996 2.2899 2.2899 2.3381 2.3381 2.8434 2.8434 2.9430 2.9430 3.1081 3.1081 11.3350 11.3350 12.5667 12.5667 12.6586 12.6586 13.5598 13.5598 k = 0.5664 0.0970 0.3126 ( 2396 PWs) bands (ev): -19.6036 -19.6036 -15.9876 -15.9876 -15.8897 -15.8897 -6.2431 -6.2431 -4.3617 -4.3617 -4.2558 -4.2558 2.1855 2.1855 2.3101 2.3101 2.3521 2.3521 2.8487 2.8487 2.9386 2.9386 3.1081 3.1081 11.2768 11.2768 12.5920 12.5920 12.6864 12.6864 13.5585 13.5585 k = 0.5703 0.0857 0.3189 ( 2392 PWs) bands (ev): -19.6004 -19.6004 -15.9872 -15.9872 -15.8953 -15.8953 -6.2449 -6.2449 -4.3694 -4.3694 -4.2530 -4.2530 2.1674 2.1674 2.3310 2.3310 2.3704 2.3704 2.8540 2.8540 2.9341 2.9341 3.1073 3.1073 11.2213 11.2213 12.6165 12.6165 12.7137 12.7137 13.5566 13.5566 k = 0.5742 0.0744 0.3253 ( 2394 PWs) bands (ev): -19.5972 -19.5972 -15.9870 -15.9870 -15.9008 -15.9008 -6.2467 -6.2467 -4.3773 -4.3773 -4.2500 -4.2500 2.1472 2.1472 2.3526 2.3526 2.3909 2.3909 2.8590 2.8590 2.9299 2.9299 3.1056 3.1056 11.1686 11.1686 12.6392 12.6392 12.7404 12.7404 13.5557 13.5557 k = 0.5781 0.0631 0.3317 ( 2394 PWs) bands (ev): -19.5940 -19.5940 -15.9871 -15.9871 -15.9060 -15.9060 -6.2486 -6.2486 -4.3851 -4.3851 -4.2468 -4.2468 2.1260 2.1260 2.3747 2.3747 2.4128 2.4128 2.8634 2.8634 2.9262 2.9262 3.1031 3.1031 11.1187 11.1187 12.6592 12.6592 12.7667 12.7667 13.5572 13.5572 k = 0.5820 0.0519 0.3381 ( 2397 PWs) bands (ev): -19.5908 -19.5908 -15.9875 -15.9875 -15.9108 -15.9108 -6.2504 -6.2504 -4.3929 -4.3929 -4.2435 -4.2435 2.1044 2.1044 2.3971 2.3971 2.4354 2.4354 2.8667 2.8667 2.9236 2.9236 3.0996 3.0996 11.0716 11.0716 12.6749 12.6749 12.7932 12.7932 13.5625 13.5625 k = 0.5859 0.0406 0.3445 ( 2395 PWs) bands (ev): -19.5877 -19.5877 -15.9883 -15.9883 -15.9151 -15.9151 -6.2522 -6.2522 -4.4007 -4.4007 -4.2400 -4.2400 2.0828 2.0828 2.4196 2.4196 2.4582 2.4582 2.8683 2.8683 2.9227 2.9227 3.0953 3.0953 11.0272 11.0272 12.6854 12.6854 12.8205 12.8205 13.5723 13.5723 k = 0.5898 0.0293 0.3508 ( 2399 PWs) bands (ev): -19.5847 -19.5847 -15.9895 -15.9895 -15.9188 -15.9188 -6.2541 -6.2541 -4.4083 -4.4083 -4.2364 -4.2364 2.0615 2.0615 2.4421 2.4421 2.4810 2.4810 2.8677 2.8677 2.9240 2.9240 3.0901 3.0901 10.9856 10.9856 12.6899 12.6899 12.8492 12.8492 13.5870 13.5870 k = 0.5938 0.0180 0.3572 ( 2391 PWs) bands (ev): -19.5819 -19.5819 -15.9913 -15.9913 -15.9217 -15.9217 -6.2559 -6.2559 -4.4157 -4.4157 -4.2327 -4.2327 2.0405 2.0405 2.4645 2.4645 2.5034 2.5034 2.8653 2.8653 2.9273 2.9273 3.0840 3.0840 10.9468 10.9468 12.6884 12.6884 12.8792 12.8792 13.6065 13.6065 k = 0.5977 0.0068 0.3636 ( 2387 PWs) bands (ev): -19.5792 -19.5792 -15.9935 -15.9935 -15.9239 -15.9239 -6.2576 -6.2576 -4.4229 -4.4229 -4.2289 -4.2289 2.0201 2.0201 2.4865 2.4865 2.5253 2.5253 2.8614 2.8614 2.9321 2.9321 3.0772 3.0772 10.9106 10.9106 12.6817 12.6817 12.9104 12.9104 13.6306 13.6306 k = 0.6016-0.0045 0.3700 ( 2387 PWs) bands (ev): -19.5766 -19.5766 -15.9962 -15.9962 -15.9253 -15.9253 -6.2593 -6.2593 -4.4299 -4.4299 -4.2249 -4.2249 2.0005 2.0005 2.5080 2.5080 2.5464 2.5464 2.8567 2.8567 2.9380 2.9380 3.0696 3.0696 10.8772 10.8772 12.6706 12.6706 12.9426 12.9426 13.6586 13.6586 k = 0.6055-0.0158 0.3764 ( 2389 PWs) bands (ev): -19.5743 -19.5743 -15.9993 -15.9993 -15.9260 -15.9260 -6.2609 -6.2609 -4.4365 -4.4365 -4.2209 -4.2209 1.9816 1.9816 2.5288 2.5288 2.5664 2.5664 2.8518 2.8518 2.9443 2.9443 3.0614 3.0614 10.8464 10.8464 12.6561 12.6561 12.9753 12.9753 13.6896 13.6896 k = 0.6094-0.0271 0.3827 ( 2385 PWs) bands (ev): -19.5722 -19.5722 -16.0026 -16.0026 -15.9260 -15.9260 -6.2624 -6.2624 -4.4429 -4.4429 -4.2168 -4.2168 1.9637 1.9637 2.5486 2.5486 2.5850 2.5850 2.8471 2.8471 2.9509 2.9509 3.0527 3.0527 10.8182 10.8182 12.6393 12.6393 13.0084 13.0084 13.7229 13.7229 k = 0.6133-0.0383 0.3891 ( 2391 PWs) bands (ev): -19.5703 -19.5703 -16.0061 -16.0061 -15.9255 -15.9255 -6.2639 -6.2639 -4.4488 -4.4488 -4.2126 -4.2126 1.9467 1.9467 2.5670 2.5670 2.6020 2.6020 2.8432 2.8432 2.9573 2.9573 3.0436 3.0436 10.7926 10.7926 12.6211 12.6211 13.0414 13.0414 13.7576 13.7576 k = 0.6172-0.0496 0.3955 ( 2392 PWs) bands (ev): -19.5687 -19.5687 -16.0096 -16.0096 -15.9245 -15.9245 -6.2652 -6.2652 -4.4544 -4.4544 -4.2084 -4.2084 1.9309 1.9309 2.5837 2.5837 2.6171 2.6171 2.8405 2.8405 2.9635 2.9635 3.0344 3.0344 10.7696 10.7696 12.6023 12.6023 13.0742 13.0742 13.7929 13.7929 k = 0.6211-0.0609 0.4019 ( 2394 PWs) bands (ev): -19.5675 -19.5675 -16.0130 -16.0130 -15.9231 -15.9231 -6.2663 -6.2663 -4.4595 -4.4595 -4.2042 -4.2042 1.9163 1.9163 2.5981 2.5981 2.6301 2.6301 2.8395 2.8395 2.9691 2.9691 3.0252 3.0252 10.7490 10.7490 12.5837 12.5837 13.1066 13.1066 13.8282 13.8282 k = 0.6250-0.0722 0.4082 ( 2382 PWs) bands (ev): -19.5665 -19.5665 -16.0163 -16.0163 -15.9213 -15.9213 -6.2674 -6.2674 -4.4642 -4.4642 -4.1999 -4.1999 1.9029 1.9029 2.6095 2.6095 2.6413 2.6413 2.8405 2.8405 2.9740 2.9740 3.0166 3.0166 10.7309 10.7309 12.5659 12.5659 13.1381 13.1381 13.8628 13.8628 k = 0.6250-0.0722 0.4082 ( 2382 PWs) bands (ev): -19.5665 -19.5665 -16.0163 -16.0163 -15.9213 -15.9213 -6.2674 -6.2674 -4.4642 -4.4642 -4.1999 -4.1999 1.9029 1.9029 2.6095 2.6095 2.6413 2.6413 2.8405 2.8405 2.9740 2.9740 3.0166 3.0166 10.7309 10.7309 12.5659 12.5659 13.1381 13.1381 13.8628 13.8628 k = 0.6181-0.0682 0.4196 ( 2388 PWs) bands (ev): -19.5664 -19.5664 -16.0161 -16.0161 -15.9215 -15.9215 -6.2674 -6.2674 -4.4640 -4.4640 -4.2002 -4.2002 1.9033 1.9033 2.6086 2.6086 2.6425 2.6425 2.8405 2.8405 2.9740 2.9740 3.0161 3.0161 10.7311 10.7311 12.5677 12.5677 13.1371 13.1371 13.8581 13.8581 k = 0.6111-0.0642 0.4309 ( 2387 PWs) bands (ev): -19.5663 -19.5663 -16.0157 -16.0157 -15.9222 -15.9222 -6.2674 -6.2674 -4.4636 -4.4636 -4.2009 -4.2009 1.9045 1.9045 2.6061 2.6061 2.6458 2.6458 2.8405 2.8405 2.9741 2.9741 3.0147 3.0147 10.7315 10.7315 12.5729 12.5729 13.1341 13.1341 13.8443 13.8443 k = 0.6042-0.0601 0.4423 ( 2385 PWs) bands (ev): -19.5661 -19.5661 -16.0150 -16.0150 -15.9232 -15.9232 -6.2674 -6.2674 -4.4629 -4.4629 -4.2020 -4.2020 1.9065 1.9065 2.6024 2.6024 2.6509 2.6509 2.8405 2.8405 2.9743 2.9743 3.0123 3.0123 10.7322 10.7322 12.5816 12.5816 13.1291 13.1291 13.8219 13.8219 k = 0.5972-0.0561 0.4536 ( 2382 PWs) bands (ev): -19.5658 -19.5658 -16.0140 -16.0140 -15.9247 -15.9247 -6.2675 -6.2675 -4.4620 -4.4620 -4.2036 -4.2036 1.9092 1.9092 2.5979 2.5979 2.6575 2.6575 2.8405 2.8405 2.9745 2.9745 3.0091 3.0091 10.7331 10.7331 12.5937 12.5937 13.1224 13.1224 13.7919 13.7919 k = 0.5903-0.0521 0.4649 ( 2392 PWs) bands (ev): -19.5654 -19.5654 -16.0128 -16.0128 -15.9266 -15.9266 -6.2675 -6.2675 -4.4609 -4.4609 -4.2056 -4.2056 1.9126 1.9126 2.5928 2.5928 2.6653 2.6653 2.8405 2.8405 2.9748 2.9748 3.0049 3.0049 10.7343 10.7343 12.6091 12.6091 13.1142 13.1142 13.7553 13.7553 k = 0.5833-0.0481 0.4763 ( 2393 PWs) bands (ev): -19.5650 -19.5650 -16.0113 -16.0113 -15.9289 -15.9289 -6.2676 -6.2676 -4.4595 -4.4595 -4.2079 -4.2079 1.9166 1.9166 2.5872 2.5872 2.6743 2.6743 2.8404 2.8404 2.9749 2.9749 3.0000 3.0000 10.7356 10.7356 12.6278 12.6278 13.1048 13.1048 13.7134 13.7134 k = 0.5764-0.0441 0.4876 ( 2389 PWs) bands (ev): -19.5645 -19.5645 -16.0095 -16.0095 -15.9315 -15.9315 -6.2677 -6.2677 -4.4580 -4.4580 -4.2105 -4.2105 1.9210 1.9210 2.5814 2.5814 2.6845 2.6845 2.8402 2.8402 2.9749 2.9749 2.9945 2.9945 10.7370 10.7370 12.6497 12.6497 13.0945 13.0945 13.6672 13.6672 k = 0.5694-0.0401 0.4990 ( 2393 PWs) bands (ev): -19.5640 -19.5640 -16.0075 -16.0075 -15.9344 -15.9344 -6.2678 -6.2678 -4.4564 -4.4564 -4.2134 -4.2134 1.9258 1.9258 2.5753 2.5753 2.6956 2.6956 2.8400 2.8400 2.9741 2.9741 2.9888 2.9888 10.7385 10.7385 12.6746 12.6746 13.0836 13.0836 13.6178 13.6178 k = 0.5625-0.0361 0.5103 ( 2399 PWs) bands (ev): -19.5634 -19.5634 -16.0053 -16.0053 -15.9376 -15.9376 -6.2679 -6.2679 -4.4546 -4.4546 -4.2163 -4.2163 1.9307 1.9307 2.5693 2.5693 2.7076 2.7076 2.8398 2.8398 2.9713 2.9713 2.9843 2.9843 10.7400 10.7400 12.7023 12.7023 13.0726 13.0726 13.5659 13.5659 k = 0.5556-0.0321 0.5217 ( 2398 PWs) bands (ev): -19.5629 -19.5629 -16.0028 -16.0028 -15.9412 -15.9412 -6.2680 -6.2680 -4.4529 -4.4529 -4.2194 -4.2194 1.9358 1.9358 2.5634 2.5634 2.7203 2.7203 2.8395 2.8395 2.9653 2.9653 2.9821 2.9821 10.7414 10.7414 12.7326 12.7326 13.0617 13.0617 13.5125 13.5125 k = 0.5486-0.0281 0.5330 ( 2392 PWs) bands (ev): -19.5623 -19.5623 -16.0000 -16.0000 -15.9449 -15.9449 -6.2681 -6.2681 -4.4511 -4.4511 -4.2223 -4.2223 1.9407 1.9407 2.5578 2.5578 2.7336 2.7336 2.8394 2.8394 2.9569 2.9569 2.9816 2.9816 10.7427 10.7427 12.7652 12.7652 13.0516 13.0516 13.4583 13.4583 k = 0.5417-0.0241 0.5443 ( 2395 PWs) bands (ev): -19.5617 -19.5617 -15.9970 -15.9970 -15.9488 -15.9488 -6.2682 -6.2682 -4.4495 -4.4495 -4.2252 -4.2252 1.9453 1.9453 2.5527 2.5527 2.7471 2.7471 2.8396 2.8396 2.9471 2.9471 2.9816 2.9816 10.7439 10.7439 12.7997 12.7997 13.0427 13.0427 13.4038 13.4038 k = 0.5347-0.0200 0.5557 ( 2395 PWs) bands (ev): -19.5612 -19.5612 -15.9938 -15.9938 -15.9529 -15.9529 -6.2683 -6.2683 -4.4479 -4.4479 -4.2279 -4.2279 1.9496 1.9496 2.5482 2.5482 2.7604 2.7604 2.8403 2.8403 2.9363 2.9363 2.9818 2.9818 10.7449 10.7449 12.8353 12.8353 13.0357 13.0357 13.3498 13.3498 k = 0.5278-0.0160 0.5670 ( 2394 PWs) bands (ev): -19.5607 -19.5607 -15.9905 -15.9905 -15.9571 -15.9571 -6.2683 -6.2683 -4.4466 -4.4466 -4.2302 -4.2302 1.9532 1.9532 2.5444 2.5444 2.7729 2.7729 2.8422 2.8422 2.9247 2.9247 2.9821 2.9821 10.7458 10.7458 12.8708 12.8708 13.0317 13.0317 13.2968 13.2968 k = 0.5208-0.0120 0.5784 ( 2384 PWs) bands (ev): -19.5603 -19.5603 -15.9869 -15.9869 -15.9613 -15.9613 -6.2684 -6.2684 -4.4455 -4.4455 -4.2322 -4.2322 1.9562 1.9562 2.5415 2.5415 2.7835 2.7835 2.8460 2.8460 2.9126 2.9126 2.9823 2.9823 10.7464 10.7464 12.9036 12.9036 13.0330 13.0330 13.2456 13.2456 k = 0.5139-0.0080 0.5897 ( 2390 PWs) bands (ev): -19.5600 -19.5600 -15.9833 -15.9833 -15.9655 -15.9655 -6.2685 -6.2685 -4.4447 -4.4447 -4.2336 -4.2336 1.9584 1.9584 2.5395 2.5395 2.7912 2.7912 2.8525 2.8525 2.9000 2.9000 2.9825 2.9825 10.7468 10.7468 12.9297 12.9297 13.0430 13.0430 13.1972 13.1972 k = 0.5069-0.0040 0.6010 ( 2400 PWs) bands (ev): -19.5598 -19.5598 -15.9797 -15.9797 -15.9695 -15.9695 -6.2685 -6.2685 -4.4442 -4.4442 -4.2345 -4.2345 1.9597 1.9597 2.5383 2.5383 2.7956 2.7956 2.8618 2.8618 2.8872 2.8872 2.9826 2.9826 10.7470 10.7470 12.9448 12.9448 13.0634 13.0634 13.1541 13.1541 k = 0.5000-0.0000 0.6124 ( 2400 PWs) bands (ev): -19.5597 -19.5597 -15.9776 -15.9776 -15.9718 -15.9718 -6.2685 -6.2685 -4.4440 -4.4440 -4.2348 -4.2348 1.9601 1.9601 2.5379 2.5379 2.7970 2.7970 2.8709 2.8709 2.8771 2.8771 2.9826 2.9826 10.7471 10.7471 12.9493 12.9493 13.0807 13.0807 13.1298 13.1298 k = 0.5000-0.0000 0.6124 ( 2400 PWs) bands (ev): -19.5597 -19.5597 -15.9776 -15.9776 -15.9718 -15.9718 -6.2685 -6.2685 -4.4440 -4.4440 -4.2348 -4.2348 1.9601 1.9601 2.5379 2.5379 2.7970 2.7970 2.8709 2.8709 2.8771 2.8771 2.9826 2.9826 10.7471 10.7471 12.9493 12.9493 13.0807 13.0807 13.1298 13.1298 k = 0.5000 0.0080 0.6010 ( 2400 PWs) bands (ev): -19.5599 -19.5599 -15.9774 -15.9774 -15.9716 -15.9716 -6.2685 -6.2685 -4.4437 -4.4437 -4.2349 -4.2349 1.9609 1.9609 2.5371 2.5371 2.7941 2.7941 2.8573 2.8573 2.8929 2.8929 2.9823 2.9823 10.7484 10.7484 12.9483 12.9483 13.0809 13.0809 13.1298 13.1298 k = 0.5000 0.0160 0.5897 ( 2390 PWs) bands (ev): -19.5603 -19.5603 -15.9771 -15.9771 -15.9712 -15.9712 -6.2682 -6.2682 -4.4429 -4.4429 -4.2352 -4.2352 1.9633 1.9633 2.5348 2.5348 2.7848 2.7848 2.8456 2.8456 2.9119 2.9119 2.9814 2.9814 10.7524 10.7524 12.9449 12.9449 13.0814 13.0814 13.1301 13.1301 k = 0.5000 0.0241 0.5784 ( 2388 PWs) bands (ev): -19.5611 -19.5611 -15.9768 -15.9768 -15.9703 -15.9703 -6.2677 -6.2677 -4.4416 -4.4416 -4.2356 -4.2356 1.9673 1.9673 2.5308 2.5308 2.7687 2.7687 2.8396 2.8396 2.9305 2.9305 2.9803 2.9803 10.7591 10.7591 12.9392 12.9392 13.0813 13.0813 13.1317 13.1317 k = 0.5000 0.0321 0.5670 ( 2396 PWs) bands (ev): -19.5621 -19.5621 -15.9766 -15.9766 -15.9688 -15.9688 -6.2671 -6.2671 -4.4397 -4.4397 -4.2362 -4.2362 1.9728 1.9728 2.5253 2.5253 2.7478 2.7478 2.8378 2.8378 2.9472 2.9472 2.9797 2.9797 10.7685 10.7685 12.9309 12.9309 13.0791 13.0791 13.1362 13.1362 k = 0.5000 0.0401 0.5557 ( 2402 PWs) bands (ev): -19.5634 -19.5634 -15.9766 -15.9766 -15.9667 -15.9667 -6.2663 -6.2663 -4.4373 -4.4373 -4.2370 -4.2370 1.9798 1.9798 2.5183 2.5183 2.7241 2.7241 2.8383 2.8383 2.9588 2.9588 2.9827 2.9827 10.7806 10.7806 12.9200 12.9200 13.0737 13.0737 13.1448 13.1448 k = 0.5000 0.0481 0.5443 ( 2402 PWs) bands (ev): -19.5650 -19.5650 -15.9767 -15.9767 -15.9639 -15.9639 -6.2653 -6.2653 -4.4344 -4.4344 -4.2379 -4.2379 1.9884 1.9884 2.5099 2.5099 2.6987 2.6987 2.8401 2.8401 2.9616 2.9616 2.9931 2.9931 10.7955 10.7955 12.9065 12.9065 13.0646 13.0646 13.1578 13.1578 k = 0.5000 0.0561 0.5330 ( 2402 PWs) bands (ev): -19.5669 -19.5669 -15.9771 -15.9771 -15.9606 -15.9606 -6.2642 -6.2642 -4.4309 -4.4309 -4.2390 -4.2390 1.9984 1.9984 2.5002 2.5002 2.6723 2.6723 2.8427 2.8427 2.9596 2.9596 3.0070 3.0070 10.8131 10.8131 12.8906 12.8906 13.0520 13.0520 13.1747 13.1747 k = 0.5000 0.0642 0.5217 ( 2404 PWs) bands (ev): -19.5690 -19.5690 -15.9775 -15.9775 -15.9568 -15.9568 -6.2629 -6.2629 -4.4270 -4.4270 -4.2402 -4.2402 2.0098 2.0098 2.4891 2.4891 2.6452 2.6452 2.8458 2.8458 2.9559 2.9559 3.0210 3.0210 10.8337 10.8337 12.8726 12.8726 13.0362 13.0362 13.1951 13.1951 k = 0.5000 0.0722 0.5103 ( 2402 PWs) bands (ev): -19.5713 -19.5713 -15.9781 -15.9781 -15.9524 -15.9524 -6.2615 -6.2615 -4.4227 -4.4227 -4.2416 -4.2416 2.0226 2.0226 2.4768 2.4768 2.6175 2.6175 2.8489 2.8489 2.9518 2.9518 3.0344 3.0344 10.8571 10.8571 12.8527 12.8527 13.0175 13.0175 13.2184 13.2184 k = 0.5000 0.0802 0.4990 ( 2396 PWs) bands (ev): -19.5738 -19.5738 -15.9787 -15.9787 -15.9477 -15.9477 -6.2600 -6.2600 -4.4179 -4.4179 -4.2431 -4.2431 2.0366 2.0366 2.4634 2.4634 2.5895 2.5895 2.8520 2.8520 2.9476 2.9476 3.0467 3.0467 10.8834 10.8834 12.8311 12.8311 12.9960 12.9960 13.2442 13.2442 k = 0.5000 0.0882 0.4876 ( 2392 PWs) bands (ev): -19.5765 -19.5765 -15.9793 -15.9793 -15.9426 -15.9426 -6.2584 -6.2584 -4.4127 -4.4127 -4.2446 -4.2446 2.0518 2.0518 2.4490 2.4490 2.5614 2.5614 2.8548 2.8548 2.9436 2.9436 3.0580 3.0580 10.9127 10.9127 12.8082 12.8082 12.9719 12.9719 13.2718 13.2718 k = 0.5000 0.0962 0.4763 ( 2396 PWs) bands (ev): -19.5794 -19.5794 -15.9801 -15.9801 -15.9371 -15.9371 -6.2567 -6.2567 -4.4071 -4.4071 -4.2463 -4.2463 2.0681 2.0681 2.4336 2.4336 2.5331 2.5331 2.8570 2.8570 2.9402 2.9402 3.0680 3.0680 10.9450 10.9450 12.7841 12.7841 12.9455 12.9455 13.3010 13.3010 k = 0.5000 0.1042 0.4649 ( 2392 PWs) bands (ev): -19.5824 -19.5824 -15.9809 -15.9809 -15.9314 -15.9314 -6.2550 -6.2550 -4.4012 -4.4012 -4.2481 -4.2481 2.0855 2.0855 2.4174 2.4174 2.5050 2.5050 2.8583 2.8583 2.9376 2.9376 3.0769 3.0769 10.9804 10.9804 12.7592 12.7592 12.9170 12.9170 13.3311 13.3311 k = 0.5000 0.1123 0.4536 ( 2396 PWs) bands (ev): -19.5855 -19.5855 -15.9817 -15.9817 -15.9254 -15.9254 -6.2531 -6.2531 -4.3950 -4.3950 -4.2499 -4.2499 2.1036 2.1036 2.4005 2.4005 2.4770 2.4770 2.8587 2.8587 2.9360 2.9360 3.0846 3.0846 11.0189 11.0189 12.7335 12.7335 12.8866 12.8866 13.3617 13.3617 k = 0.5000 0.1203 0.4423 ( 2398 PWs) bands (ev): -19.5888 -19.5888 -15.9826 -15.9826 -15.9193 -15.9193 -6.2513 -6.2513 -4.3885 -4.3885 -4.2517 -4.2517 2.1225 2.1225 2.3832 2.3832 2.4494 2.4494 2.8579 2.8579 2.9356 2.9356 3.0910 3.0910 11.0605 11.0605 12.7073 12.7073 12.8547 12.8547 13.3921 13.3921 k = 0.5000 0.1283 0.4309 ( 2398 PWs) bands (ev): -19.5921 -19.5921 -15.9834 -15.9834 -15.9130 -15.9130 -6.2494 -6.2494 -4.3818 -4.3818 -4.2536 -4.2536 2.1418 2.1418 2.3655 2.3655 2.4223 2.4223 2.8560 2.8560 2.9363 2.9363 3.0963 3.0963 11.1052 11.1052 12.6808 12.6808 12.8216 12.8216 13.4218 13.4218 k = 0.5000 0.1363 0.4196 ( 2398 PWs) bands (ev): -19.5954 -19.5954 -15.9843 -15.9843 -15.9066 -15.9066 -6.2476 -6.2476 -4.3749 -4.3749 -4.2555 -4.2555 2.1612 2.1612 2.3478 2.3478 2.3959 2.3959 2.8532 2.8532 2.9380 2.9380 3.1004 3.1004 11.1531 11.1531 12.6541 12.6541 12.7877 12.7877 13.4499 13.4499 k = 0.5000 0.1443 0.4082 ( 2392 PWs) bands (ev): -19.5987 -19.5987 -15.9852 -15.9852 -15.9001 -15.9001 -6.2457 -6.2457 -4.3679 -4.3679 -4.2574 -4.2574 2.1802 2.1802 2.3305 2.3305 2.3705 2.3705 2.8497 2.8497 2.9404 2.9404 3.1034 3.1034 11.2040 11.2040 12.6274 12.6274 12.7533 12.7533 13.4757 13.4757 k = 0.5000 0.1524 0.3969 ( 2400 PWs) bands (ev): -19.6021 -19.6021 -15.9861 -15.9861 -15.8937 -15.8937 -6.2439 -6.2439 -4.3609 -4.3609 -4.2593 -4.2593 2.1976 2.1976 2.3141 2.3141 2.3469 2.3469 2.8457 2.8457 2.9432 2.9432 3.1054 3.1054 11.2582 11.2582 12.6007 12.6007 12.7190 12.7190 13.4982 13.4982 k = 0.5000 0.1604 0.3856 ( 2400 PWs) bands (ev): -19.6054 -19.6054 -15.9870 -15.9870 -15.8873 -15.8873 -6.2421 -6.2421 -4.3538 -4.3538 -4.2611 -4.2611 2.2112 2.2112 2.2986 2.2986 2.3272 2.3272 2.8415 2.8415 2.9463 2.9463 3.1063 3.1063 11.3154 11.3154 12.5742 12.5742 12.6851 12.6851 13.5165 13.5165 k = 0.5000 0.1684 0.3742 ( 2404 PWs) bands (ev): -19.6086 -19.6086 -15.9879 -15.9879 -15.8811 -15.8811 -6.2403 -6.2403 -4.3468 -4.3468 -4.2629 -4.2629 2.2177 2.2177 2.2822 2.2822 2.3171 2.3171 2.8371 2.8371 2.9495 2.9495 3.1064 3.1064 11.3756 11.3756 12.5480 12.5480 12.6520 12.6520 13.5293 13.5293 k = 0.5000 0.1764 0.3629 ( 2406 PWs) bands (ev): -19.6118 -19.6118 -15.9888 -15.9888 -15.8749 -15.8749 -6.2386 -6.2386 -4.3399 -4.3399 -4.2646 -4.2646 2.2147 2.2147 2.2633 2.2633 2.3203 2.3203 2.8327 2.8327 2.9525 2.9525 3.1056 3.1056 11.4388 11.4388 12.5221 12.5221 12.6202 12.6202 13.5355 13.5355 k = 0.5000 0.1844 0.3515 ( 2400 PWs) bands (ev): -19.6148 -19.6148 -15.9896 -15.9896 -15.8690 -15.8690 -6.2370 -6.2370 -4.3332 -4.3332 -4.2662 -4.2662 2.2047 2.2047 2.2434 2.2434 2.3331 2.3331 2.8283 2.8283 2.9552 2.9552 3.1041 3.1041 11.5049 11.5049 12.4966 12.4966 12.5900 12.5900 13.5338 13.5338 k = 0.5000 0.1925 0.3402 ( 2398 PWs) bands (ev): -19.6177 -19.6177 -15.9904 -15.9904 -15.8633 -15.8633 -6.2355 -6.2355 -4.3268 -4.3268 -4.2677 -4.2677 2.1913 2.1913 2.2240 2.2240 2.3505 2.3505 2.8241 2.8241 2.9576 2.9576 3.1021 3.1021 11.5738 11.5738 12.4716 12.4716 12.5617 12.5617 13.5231 13.5231 k = 0.5000 0.2005 0.3289 ( 2400 PWs) bands (ev): -19.6205 -19.6205 -15.9912 -15.9912 -15.8579 -15.8579 -6.2341 -6.2341 -4.3207 -4.3207 -4.2690 -4.2690 2.1765 2.1765 2.2057 2.2057 2.3698 2.3698 2.8201 2.8201 2.9595 2.9595 3.0996 3.0996 11.6452 11.6452 12.4473 12.4473 12.5357 12.5357 13.5025 13.5025 k = 0.5000 0.2085 0.3175 ( 2402 PWs) bands (ev): -19.6231 -19.6231 -15.9919 -15.9919 -15.8528 -15.8528 -6.2328 -6.2328 -4.3150 -4.3150 -4.2701 -4.2701 2.1615 2.1615 2.1886 2.1886 2.3898 2.3898 2.8162 2.8162 2.9608 2.9608 3.0969 3.0969 11.7191 11.7191 12.4238 12.4238 12.5120 12.5120 13.4715 13.4715 k = 0.5000 0.2165 0.3062 ( 2402 PWs) bands (ev): -19.6255 -19.6255 -15.9926 -15.9926 -15.8481 -15.8481 -6.2315 -6.2315 -4.3097 -4.3097 -4.2711 -4.2711 2.1470 2.1470 2.1730 2.1730 2.4096 2.4096 2.8126 2.8126 2.9616 2.9616 3.0940 3.0940 11.7951 11.7951 12.4015 12.4015 12.4907 12.4907 13.4301 13.4301 k = 0.5000 0.2245 0.2948 ( 2400 PWs) bands (ev): -19.6277 -19.6277 -15.9932 -15.9932 -15.8438 -15.8438 -6.2304 -6.2304 -4.3051 -4.3051 -4.2718 -4.2718 2.1332 2.1332 2.1589 2.1589 2.4288 2.4288 2.8093 2.8093 2.9617 2.9617 3.0912 3.0912 11.8728 11.8728 12.3807 12.3807 12.4719 12.4719 13.3790 13.3790 k = 0.5000 0.2325 0.2835 ( 2404 PWs) bands (ev): -19.6297 -19.6297 -15.9938 -15.9938 -15.8399 -15.8399 -6.2294 -6.2294 -4.3011 -4.3011 -4.2721 -4.2721 2.1205 2.1205 2.1464 2.1464 2.4469 2.4469 2.8062 2.8062 2.9612 2.9612 3.0885 3.0885 11.9516 11.9516 12.3617 12.3617 12.4555 12.4555 13.3196 13.3196 k = 0.5000 0.2406 0.2722 ( 2412 PWs) bands (ev): -19.6315 -19.6315 -15.9943 -15.9943 -15.8365 -15.8365 -6.2286 -6.2286 -4.2978 -4.2978 -4.2722 -4.2722 2.1092 2.1092 2.1355 2.1355 2.4637 2.4637 2.8034 2.8034 2.9601 2.9601 3.0860 3.0860 12.0309 12.0309 12.3450 12.3450 12.4414 12.4414 13.2536 13.2536 k = 0.5000 0.2486 0.2608 ( 2402 PWs) bands (ev): -19.6330 -19.6330 -15.9947 -15.9947 -15.8335 -15.8335 -6.2278 -6.2278 -4.2952 -4.2952 -4.2720 -4.2720 2.0993 2.0993 2.1262 2.1262 2.4787 2.4787 2.8009 2.8009 2.9588 2.9588 3.0840 3.0840 12.1090 12.1090 12.3311 12.3311 12.4297 12.4297 13.1833 13.1833 k = 0.5000 0.2566 0.2495 ( 2402 PWs) bands (ev): -19.6342 -19.6342 -15.9950 -15.9950 -15.8311 -15.8311 -6.2272 -6.2272 -4.2934 -4.2934 -4.2715 -4.2715 2.0911 2.0911 2.1185 2.1185 2.4916 2.4916 2.7988 2.7988 2.9572 2.9572 3.0823 3.0823 12.1833 12.1833 12.3213 12.3213 12.4204 12.4204 13.1115 13.1115 k = 0.5000 0.2646 0.2381 ( 2402 PWs) bands (ev): -19.6352 -19.6352 -15.9953 -15.9953 -15.8292 -15.8292 -6.2267 -6.2267 -4.2921 -4.2921 -4.2709 -4.2709 2.0846 2.0846 2.1125 2.1125 2.5021 2.5021 2.7971 2.7971 2.9557 2.9557 3.0810 3.0810 12.2462 12.2462 12.3202 12.3202 12.4137 12.4137 13.0423 13.0423 k = 0.5000 0.2726 0.2268 ( 2396 PWs) bands (ev): -19.6359 -19.6359 -15.9955 -15.9955 -15.8278 -15.8278 -6.2264 -6.2264 -4.2913 -4.2913 -4.2704 -4.2704 2.0799 2.0799 2.1083 2.1083 2.5098 2.5098 2.7959 2.7959 2.9544 2.9544 3.0801 3.0801 12.2768 12.2768 12.3429 12.3429 12.4106 12.4106 12.9812 12.9812 k = 0.5000 0.2807 0.2155 ( 2392 PWs) bands (ev): -19.6363 -19.6363 -15.9956 -15.9956 -15.8270 -15.8270 -6.2262 -6.2262 -4.2909 -4.2909 -4.2700 -4.2700 2.0770 2.0770 2.1057 2.1057 2.5146 2.5146 2.7951 2.7951 2.9536 2.9536 3.0796 3.0796 12.2813 12.2813 12.3727 12.3727 12.4137 12.4137 12.9371 12.9371 k = 0.5000 0.2887 0.2041 ( 2392 PWs) bands (ev): -19.6364 -19.6364 -15.9956 -15.9956 -15.8267 -15.8267 -6.2261 -6.2261 -4.2908 -4.2908 -4.2699 -4.2699 2.0761 2.0761 2.1048 2.1048 2.5162 2.5162 2.7948 2.7948 2.9533 2.9533 3.0794 3.0794 12.2816 12.2816 12.3817 12.3817 12.4187 12.4187 12.9205 12.9205 k = 0.5000 0.2887 0.2041 ( 2392 PWs) bands (ev): -19.6364 -19.6364 -15.9956 -15.9956 -15.8267 -15.8267 -6.2261 -6.2261 -4.2908 -4.2908 -4.2699 -4.2699 2.0761 2.0761 2.1048 2.1048 2.5162 2.5162 2.7948 2.7948 2.9533 2.9533 3.0794 3.0794 12.2816 12.2816 12.3817 12.3817 12.4187 12.4187 12.9205 12.9205 k = 0.4961 0.2864 0.2169 ( 2392 PWs) bands (ev): -19.6363 -19.6363 -15.9956 -15.9956 -15.8270 -15.8270 -6.2262 -6.2262 -4.2909 -4.2909 -4.2700 -4.2700 2.0770 2.0770 2.1056 2.1056 2.5147 2.5147 2.7951 2.7951 2.9536 2.9536 3.0795 3.0795 12.2814 12.2814 12.3732 12.3732 12.4139 12.4139 12.9363 12.9363 k = 0.4922 0.2842 0.2296 ( 2397 PWs) bands (ev): -19.6359 -19.6359 -15.9955 -15.9955 -15.8278 -15.8278 -6.2264 -6.2264 -4.2913 -4.2913 -4.2704 -4.2704 2.0797 2.0797 2.1081 2.1081 2.5101 2.5101 2.7958 2.7958 2.9544 2.9544 3.0800 3.0800 12.2774 12.2774 12.3447 12.3447 12.4106 12.4106 12.9784 12.9784 k = 0.4883 0.2819 0.2424 ( 2401 PWs) bands (ev): -19.6352 -19.6352 -15.9953 -15.9953 -15.8291 -15.8291 -6.2267 -6.2267 -4.2920 -4.2920 -4.2709 -4.2709 2.0841 2.0841 2.1122 2.1122 2.5028 2.5028 2.7970 2.7970 2.9556 2.9556 3.0809 3.0809 12.2500 12.2500 12.3209 12.3209 12.4134 12.4134 13.0372 13.0372 k = 0.4844 0.2797 0.2552 ( 2403 PWs) bands (ev): -19.6343 -19.6343 -15.9951 -15.9951 -15.8309 -15.8309 -6.2272 -6.2272 -4.2932 -4.2932 -4.2715 -4.2715 2.0903 2.0903 2.1178 2.1178 2.4928 2.4928 2.7987 2.7987 2.9571 2.9571 3.0821 3.0821 12.1905 12.1905 12.3206 12.3206 12.4196 12.4196 13.1042 13.1042 k = 0.4805 0.2774 0.2679 ( 2405 PWs) bands (ev): -19.6331 -19.6331 -15.9947 -15.9947 -15.8332 -15.8332 -6.2277 -6.2277 -4.2950 -4.2950 -4.2719 -4.2719 2.0982 2.0982 2.1251 2.1251 2.4805 2.4805 2.8007 2.8007 2.9586 2.9586 3.0837 3.0837 12.1188 12.1188 12.3296 12.3296 12.4284 12.4284 13.1741 13.1741 k = 0.4766 0.2751 0.2807 ( 2407 PWs) bands (ev): -19.6317 -19.6317 -15.9943 -15.9943 -15.8360 -15.8360 -6.2284 -6.2284 -4.2974 -4.2974 -4.2721 -4.2721 2.1076 2.1076 2.1339 2.1339 2.4662 2.4662 2.8030 2.8030 2.9599 2.9599 3.0857 3.0857 12.0429 12.0429 12.3428 12.3428 12.4394 12.4394 13.2430 13.2430 k = 0.4727 0.2729 0.2934 ( 2404 PWs) bands (ev): -19.6300 -19.6300 -15.9939 -15.9939 -15.8393 -15.8393 -6.2293 -6.2293 -4.3005 -4.3005 -4.2721 -4.2721 2.1184 2.1184 2.1443 2.1443 2.4501 2.4501 2.8057 2.8057 2.9609 2.9609 3.0880 3.0880 11.9657 11.9657 12.3587 12.3587 12.4527 12.4527 13.3084 13.3084 k = 0.4688 0.2706 0.3062 ( 2404 PWs) bands (ev): -19.6282 -19.6282 -15.9933 -15.9933 -15.8430 -15.8430 -6.2302 -6.2302 -4.3044 -4.3044 -4.2717 -4.2717 2.1305 2.1305 2.1561 2.1561 2.4327 2.4327 2.8088 2.8088 2.9614 2.9614 3.0906 3.0906 11.8886 11.8886 12.3769 12.3769 12.4682 12.4682 13.3681 13.3681 k = 0.4648 0.2684 0.3189 ( 2402 PWs) bands (ev): -19.6261 -19.6261 -15.9928 -15.9928 -15.8471 -15.8471 -6.2313 -6.2313 -4.3089 -4.3089 -4.2709 -4.2709 2.1437 2.1437 2.1693 2.1693 2.4144 2.4144 2.8121 2.8121 2.9613 2.9613 3.0934 3.0934 11.8124 11.8124 12.3970 12.3970 12.4858 12.4858 13.4205 13.4205 k = 0.4609 0.2661 0.3317 ( 2410 PWs) bands (ev): -19.6238 -19.6238 -15.9922 -15.9922 -15.8516 -15.8516 -6.2324 -6.2324 -4.3141 -4.3141 -4.2699 -4.2699 2.1577 2.1577 2.1838 2.1838 2.3955 2.3955 2.8157 2.8157 2.9606 2.9606 3.0963 3.0963 11.7376 11.7376 12.4187 12.4187 12.5056 12.5056 13.4644 13.4644 k = 0.4570 0.2639 0.3445 ( 2402 PWs) bands (ev): -19.6213 -19.6213 -15.9915 -15.9915 -15.8564 -15.8564 -6.2337 -6.2337 -4.3197 -4.3197 -4.2686 -4.2686 2.1721 2.1721 2.1995 2.1995 2.3767 2.3767 2.8196 2.8196 2.9591 2.9591 3.0992 3.0992 11.6647 11.6647 12.4416 12.4416 12.5274 12.5274 13.4993 13.4993 k = 0.4531 0.2616 0.3572 ( 2402 PWs) bands (ev): -19.6186 -19.6186 -15.9908 -15.9908 -15.8615 -15.8615 -6.2351 -6.2351 -4.3259 -4.3259 -4.2670 -4.2670 2.1860 2.1860 2.2162 2.2162 2.3589 2.3589 2.8238 2.8238 2.9570 2.9570 3.1018 3.1018 11.5939 11.5939 12.4655 12.4655 12.5511 12.5511 13.5253 13.5253 k = 0.4492 0.2594 0.3700 ( 2400 PWs) bands (ev): -19.6158 -19.6158 -15.9901 -15.9901 -15.8668 -15.8668 -6.2365 -6.2365 -4.3325 -4.3325 -4.2652 -4.2652 2.1982 2.1982 2.2337 2.2337 2.3436 2.3436 2.8283 2.8283 2.9543 2.9543 3.1042 3.1042 11.5254 11.5254 12.4902 12.4902 12.5765 12.5765 13.5431 13.5431 k = 0.4453 0.2571 0.3827 ( 2399 PWs) bands (ev): -19.6129 -19.6129 -15.9894 -15.9894 -15.8724 -15.8724 -6.2381 -6.2381 -4.3394 -4.3394 -4.2631 -4.2631 2.2063 2.2063 2.2518 2.2518 2.3334 2.3334 2.8331 2.8331 2.9510 2.9510 3.1061 3.1061 11.4593 11.4593 12.5155 12.5155 12.6032 12.6032 13.5538 13.5538 k = 0.4414 0.2548 0.3955 ( 2401 PWs) bands (ev): -19.6099 -19.6099 -15.9887 -15.9887 -15.8781 -15.8781 -6.2397 -6.2397 -4.3466 -4.3466 -4.2609 -4.2609 2.2072 2.2072 2.2705 2.2705 2.3312 2.3312 2.8382 2.8382 2.9472 2.9472 3.1075 3.1075 11.3958 11.3958 12.5411 12.5411 12.6307 12.6307 13.5588 13.5588 k = 0.4375 0.2526 0.4082 ( 2407 PWs) bands (ev): -19.6068 -19.6068 -15.9881 -15.9881 -15.8839 -15.8839 -6.2414 -6.2414 -4.3541 -4.3541 -4.2584 -4.2584 2.1996 2.1996 2.2899 2.2899 2.3381 2.3381 2.8434 2.8434 2.9430 2.9430 3.1081 3.1081 11.3350 11.3350 12.5667 12.5667 12.6586 12.6586 13.5598 13.5598 k = 0.4336 0.2503 0.4210 ( 2396 PWs) bands (ev): -19.6036 -19.6036 -15.9876 -15.9876 -15.8897 -15.8897 -6.2431 -6.2431 -4.3617 -4.3617 -4.2558 -4.2558 2.1855 2.1855 2.3101 2.3101 2.3521 2.3521 2.8487 2.8487 2.9386 2.9386 3.1081 3.1081 11.2768 11.2768 12.5920 12.5920 12.6864 12.6864 13.5585 13.5585 k = 0.4297 0.2481 0.4338 ( 2392 PWs) bands (ev): -19.6004 -19.6004 -15.9872 -15.9872 -15.8953 -15.8953 -6.2449 -6.2449 -4.3694 -4.3694 -4.2530 -4.2530 2.1674 2.1674 2.3310 2.3310 2.3704 2.3704 2.8540 2.8540 2.9341 2.9341 3.1073 3.1073 11.2213 11.2213 12.6165 12.6165 12.7137 12.7137 13.5566 13.5566 k = 0.4258 0.2458 0.4465 ( 2394 PWs) bands (ev): -19.5972 -19.5972 -15.9870 -15.9870 -15.9008 -15.9008 -6.2467 -6.2467 -4.3773 -4.3773 -4.2500 -4.2500 2.1472 2.1472 2.3526 2.3526 2.3909 2.3909 2.8590 2.8590 2.9299 2.9299 3.1056 3.1056 11.1686 11.1686 12.6392 12.6392 12.7404 12.7404 13.5557 13.5557 k = 0.4219 0.2436 0.4593 ( 2394 PWs) bands (ev): -19.5940 -19.5940 -15.9871 -15.9871 -15.9060 -15.9060 -6.2486 -6.2486 -4.3851 -4.3851 -4.2468 -4.2468 2.1260 2.1260 2.3747 2.3747 2.4128 2.4128 2.8634 2.8634 2.9262 2.9262 3.1031 3.1031 11.1187 11.1187 12.6592 12.6592 12.7667 12.7667 13.5572 13.5572 k = 0.4180 0.2413 0.4720 ( 2397 PWs) bands (ev): -19.5908 -19.5908 -15.9875 -15.9875 -15.9108 -15.9108 -6.2504 -6.2504 -4.3929 -4.3929 -4.2435 -4.2435 2.1044 2.1044 2.3971 2.3971 2.4354 2.4354 2.8667 2.8667 2.9236 2.9236 3.0996 3.0996 11.0716 11.0716 12.6749 12.6749 12.7932 12.7932 13.5625 13.5625 k = 0.4141 0.2391 0.4848 ( 2395 PWs) bands (ev): -19.5877 -19.5877 -15.9883 -15.9883 -15.9151 -15.9151 -6.2522 -6.2522 -4.4007 -4.4007 -4.2400 -4.2400 2.0828 2.0828 2.4196 2.4196 2.4582 2.4582 2.8683 2.8683 2.9227 2.9227 3.0953 3.0953 11.0272 11.0272 12.6854 12.6854 12.8205 12.8205 13.5723 13.5723 k = 0.4102 0.2368 0.4976 ( 2399 PWs) bands (ev): -19.5847 -19.5847 -15.9895 -15.9895 -15.9188 -15.9188 -6.2541 -6.2541 -4.4083 -4.4083 -4.2364 -4.2364 2.0615 2.0615 2.4421 2.4421 2.4810 2.4810 2.8677 2.8677 2.9240 2.9240 3.0901 3.0901 10.9856 10.9856 12.6899 12.6899 12.8492 12.8492 13.5870 13.5870 k = 0.4062 0.2345 0.5103 ( 2391 PWs) bands (ev): -19.5819 -19.5819 -15.9913 -15.9913 -15.9217 -15.9217 -6.2559 -6.2559 -4.4157 -4.4157 -4.2327 -4.2327 2.0405 2.0405 2.4645 2.4645 2.5034 2.5034 2.8653 2.8653 2.9273 2.9273 3.0840 3.0840 10.9468 10.9468 12.6884 12.6884 12.8792 12.8792 13.6065 13.6065 k = 0.4023 0.2323 0.5231 ( 2387 PWs) bands (ev): -19.5792 -19.5792 -15.9935 -15.9935 -15.9239 -15.9239 -6.2576 -6.2576 -4.4229 -4.4229 -4.2289 -4.2289 2.0201 2.0201 2.4865 2.4865 2.5253 2.5253 2.8614 2.8614 2.9321 2.9321 3.0772 3.0772 10.9106 10.9106 12.6817 12.6817 12.9104 12.9104 13.6306 13.6306 k = 0.3984 0.2300 0.5358 ( 2387 PWs) bands (ev): -19.5766 -19.5766 -15.9962 -15.9962 -15.9253 -15.9253 -6.2593 -6.2593 -4.4299 -4.4299 -4.2249 -4.2249 2.0005 2.0005 2.5080 2.5080 2.5464 2.5464 2.8567 2.8567 2.9380 2.9380 3.0696 3.0696 10.8772 10.8772 12.6706 12.6706 12.9426 12.9426 13.6586 13.6586 k = 0.3945 0.2278 0.5486 ( 2389 PWs) bands (ev): -19.5743 -19.5743 -15.9993 -15.9993 -15.9260 -15.9260 -6.2609 -6.2609 -4.4365 -4.4365 -4.2209 -4.2209 1.9816 1.9816 2.5288 2.5288 2.5664 2.5664 2.8518 2.8518 2.9443 2.9443 3.0614 3.0614 10.8464 10.8464 12.6561 12.6561 12.9753 12.9753 13.6896 13.6896 k = 0.3906 0.2255 0.5613 ( 2385 PWs) bands (ev): -19.5722 -19.5722 -16.0026 -16.0026 -15.9260 -15.9260 -6.2624 -6.2624 -4.4429 -4.4429 -4.2168 -4.2168 1.9637 1.9637 2.5486 2.5486 2.5850 2.5850 2.8471 2.8471 2.9509 2.9509 3.0527 3.0527 10.8182 10.8182 12.6393 12.6393 13.0084 13.0084 13.7229 13.7229 k = 0.3867 0.2233 0.5741 ( 2391 PWs) bands (ev): -19.5703 -19.5703 -16.0061 -16.0061 -15.9255 -15.9255 -6.2639 -6.2639 -4.4488 -4.4488 -4.2126 -4.2126 1.9467 1.9467 2.5670 2.5670 2.6020 2.6020 2.8432 2.8432 2.9573 2.9573 3.0436 3.0436 10.7926 10.7926 12.6211 12.6211 13.0414 13.0414 13.7576 13.7576 k = 0.3828 0.2210 0.5869 ( 2392 PWs) bands (ev): -19.5687 -19.5687 -16.0096 -16.0096 -15.9245 -15.9245 -6.2652 -6.2652 -4.4544 -4.4544 -4.2084 -4.2084 1.9309 1.9309 2.5837 2.5837 2.6171 2.6171 2.8405 2.8405 2.9635 2.9635 3.0344 3.0344 10.7696 10.7696 12.6023 12.6023 13.0742 13.0742 13.7929 13.7929 k = 0.3789 0.2188 0.5996 ( 2394 PWs) bands (ev): -19.5675 -19.5675 -16.0130 -16.0130 -15.9231 -15.9231 -6.2663 -6.2663 -4.4595 -4.4595 -4.2042 -4.2042 1.9163 1.9163 2.5981 2.5981 2.6301 2.6301 2.8395 2.8395 2.9691 2.9691 3.0252 3.0252 10.7490 10.7490 12.5837 12.5837 13.1066 13.1066 13.8282 13.8282 k = 0.3750 0.2165 0.6124 ( 2382 PWs) bands (ev): -19.5665 -19.5665 -16.0163 -16.0163 -15.9213 -15.9213 -6.2674 -6.2674 -4.4642 -4.4642 -4.1999 -4.1999 1.9029 1.9029 2.6095 2.6095 2.6413 2.6413 2.8405 2.8405 2.9740 2.9740 3.0166 3.0166 10.7309 10.7309 12.5659 12.5659 13.1381 13.1381 13.8628 13.8628 k = 0.6250-0.0722 0.4082 ( 2382 PWs) bands (ev): -19.5665 -19.5665 -16.0163 -16.0163 -15.9213 -15.9213 -6.2674 -6.2674 -4.4642 -4.4642 -4.1999 -4.1999 1.9029 1.9029 2.6095 2.6095 2.6413 2.6413 2.8405 2.8405 2.9740 2.9740 3.0166 3.0166 10.7309 10.7309 12.5659 12.5659 13.1381 13.1381 13.8628 13.8628 k = 0.6181-0.0842 0.4082 ( 2390 PWs) bands (ev): -19.5652 -19.5652 -16.0217 -16.0217 -15.9179 -15.9179 -6.2690 -6.2690 -4.4719 -4.4719 -4.1923 -4.1923 1.8804 1.8804 2.6261 2.6261 2.6592 2.6592 2.8443 2.8443 2.9810 2.9810 3.0022 3.0022 10.7016 10.7016 12.5352 12.5352 13.1939 13.1939 13.9253 13.9253 k = 0.6111-0.0962 0.4082 ( 2390 PWs) bands (ev): -19.5641 -19.5641 -16.0269 -16.0269 -15.9143 -15.9143 -6.2706 -6.2706 -4.4793 -4.4793 -4.1847 -4.1847 1.8586 1.8586 2.6419 2.6419 2.6762 2.6762 2.8486 2.8486 2.9823 2.9823 2.9929 2.9929 10.6737 10.6737 12.5044 12.5044 13.2504 13.2504 13.9914 13.9914 k = 0.6042-0.1083 0.4082 ( 2390 PWs) bands (ev): -19.5631 -19.5631 -16.0318 -16.0318 -15.9107 -15.9107 -6.2722 -6.2722 -4.4863 -4.4863 -4.1771 -4.1771 1.8374 1.8374 2.6569 2.6569 2.6925 2.6925 2.8532 2.8532 2.9699 2.9699 2.9967 2.9967 10.6473 10.6473 12.4738 12.4738 13.3072 13.3072 14.0611 14.0611 k = 0.5972-0.1203 0.4082 ( 2402 PWs) bands (ev): -19.5623 -19.5623 -16.0366 -16.0366 -15.9071 -15.9071 -6.2737 -6.2737 -4.4929 -4.4929 -4.1696 -4.1696 1.8169 1.8169 2.6710 2.6710 2.7078 2.7078 2.8581 2.8581 2.9557 2.9557 3.0022 3.0022 10.6224 10.6224 12.4438 12.4438 13.3641 13.3641 14.1343 14.1343 k = 0.5903-0.1323 0.4082 ( 2402 PWs) bands (ev): -19.5617 -19.5617 -16.0410 -16.0410 -15.9035 -15.9035 -6.2751 -6.2751 -4.4992 -4.4992 -4.1622 -4.1622 1.7974 1.7974 2.6841 2.6841 2.7222 2.7222 2.8632 2.8632 2.9417 2.9417 3.0073 3.0073 10.5990 10.5990 12.4147 12.4147 13.4206 13.4206 14.2105 14.2105 k = 0.5833-0.1443 0.4082 ( 2402 PWs) bands (ev): -19.5612 -19.5612 -16.0451 -16.0451 -15.9000 -15.9000 -6.2764 -6.2764 -4.5051 -4.5051 -4.1551 -4.1551 1.7788 1.7788 2.6962 2.6962 2.7356 2.7356 2.8684 2.8684 2.9283 2.9283 3.0121 3.0121 10.5771 10.5771 12.3868 12.3868 13.4763 13.4763 14.2898 14.2898 k = 0.5764-0.1564 0.4082 ( 2404 PWs) bands (ev): -19.5608 -19.5608 -16.0490 -16.0490 -15.8966 -15.8966 -6.2777 -6.2777 -4.5105 -4.5105 -4.1483 -4.1483 1.7614 1.7614 2.7072 2.7072 2.7480 2.7480 2.8733 2.8733 2.9159 2.9159 3.0164 3.0164 10.5569 10.5569 12.3602 12.3602 13.5307 13.5307 14.3716 14.3716 k = 0.5694-0.1684 0.4082 ( 2408 PWs) bands (ev): -19.5605 -19.5605 -16.0526 -16.0526 -15.8933 -15.8933 -6.2789 -6.2789 -4.5156 -4.5156 -4.1418 -4.1418 1.7451 1.7451 2.7172 2.7172 2.7593 2.7593 2.8769 2.8769 2.9055 2.9055 3.0203 3.0203 10.5383 10.5383 12.3352 12.3352 13.5834 13.5834 14.4557 14.4557 k = 0.5625-0.1804 0.4082 ( 2412 PWs) bands (ev): -19.5603 -19.5603 -16.0558 -16.0558 -15.8902 -15.8902 -6.2800 -6.2800 -4.5201 -4.5201 -4.1358 -4.1358 1.7300 1.7300 2.7262 2.7262 2.7694 2.7694 2.8769 2.8769 2.8996 2.8996 3.0238 3.0238 10.5213 10.5213 12.3121 12.3121 13.6337 13.6337 14.5416 14.5416 k = 0.5556-0.1925 0.4082 ( 2410 PWs) bands (ev): -19.5601 -19.5601 -16.0588 -16.0588 -15.8874 -15.8874 -6.2810 -6.2810 -4.5243 -4.5243 -4.1302 -4.1302 1.7163 1.7163 2.7342 2.7342 2.7783 2.7783 2.8714 2.8714 2.9000 2.9000 3.0269 3.0269 10.5061 10.5061 12.2909 12.2909 13.6811 13.6811 14.6287 14.6287 k = 0.5486-0.2045 0.4082 ( 2410 PWs) bands (ev): -19.5600 -19.5600 -16.0614 -16.0614 -15.8848 -15.8848 -6.2819 -6.2819 -4.5280 -4.5280 -4.1252 -4.1252 1.7041 1.7041 2.7414 2.7414 2.7859 2.7859 2.8637 2.8637 2.9035 2.9035 3.0295 3.0295 10.4925 10.4925 12.2719 12.2719 13.7250 13.7250 14.7160 14.7160 k = 0.5417-0.2165 0.4082 ( 2410 PWs) bands (ev): -19.5599 -19.5599 -16.0636 -16.0636 -15.8825 -15.8825 -6.2826 -6.2826 -4.5311 -4.5311 -4.1207 -4.1207 1.6933 1.6933 2.7478 2.7478 2.7919 2.7919 2.8562 2.8562 2.9077 2.9077 3.0319 3.0319 10.4807 10.4807 12.2551 12.2551 13.7648 13.7648 14.8024 14.8024 k = 0.5347-0.2285 0.4082 ( 2410 PWs) bands (ev): -19.5599 -19.5599 -16.0656 -16.0656 -15.8805 -15.8805 -6.2833 -6.2833 -4.5339 -4.5339 -4.1168 -4.1168 1.6841 1.6841 2.7534 2.7534 2.7964 2.7964 2.8498 2.8498 2.9118 2.9118 3.0338 3.0338 10.4707 10.4707 12.2408 12.2408 13.7997 13.7997 14.8858 14.8858 k = 0.5278-0.2406 0.4082 ( 2410 PWs) bands (ev): -19.5599 -19.5599 -16.0672 -16.0672 -15.8789 -15.8789 -6.2839 -6.2839 -4.5361 -4.5361 -4.1136 -4.1136 1.6764 1.6764 2.7584 2.7584 2.7990 2.7990 2.8449 2.8449 2.9154 2.9154 3.0354 3.0354 10.4625 10.4625 12.2289 12.2289 13.8293 13.8293 14.9631 14.9631 k = 0.5208-0.2526 0.4082 ( 2418 PWs) bands (ev): -19.5599 -19.5599 -16.0684 -16.0684 -15.8775 -15.8775 -6.2843 -6.2843 -4.5378 -4.5378 -4.1111 -4.1111 1.6704 1.6704 2.7625 2.7625 2.8000 2.8000 2.8417 2.8417 2.9183 2.9183 3.0366 3.0366 10.4560 10.4560 12.2195 12.2195 13.8530 13.8530 15.0293 15.0293 k = 0.5139-0.2646 0.4082 ( 2418 PWs) bands (ev): -19.5599 -19.5599 -16.0693 -16.0693 -15.8766 -15.8766 -6.2846 -6.2846 -4.5391 -4.5391 -4.1093 -4.1093 1.6661 1.6661 2.7659 2.7659 2.7997 2.7997 2.8400 2.8400 2.9205 2.9205 3.0375 3.0375 10.4514 10.4514 12.2129 12.2129 13.8702 13.8702 15.0775 15.0775 k = 0.5069-0.2766 0.4082 ( 2418 PWs) bands (ev): -19.5599 -19.5599 -16.0699 -16.0699 -15.8760 -15.8760 -6.2848 -6.2848 -4.5398 -4.5398 -4.1082 -4.1082 1.6636 1.6636 2.7681 2.7681 2.7991 2.7991 2.8392 2.8392 2.9218 2.9218 3.0380 3.0380 10.4487 10.4487 12.2088 12.2088 13.8807 13.8807 15.1037 15.1037 k = 0.5000-0.2887 0.4082 ( 2402 PWs) bands (ev): -19.5599 -19.5599 -16.0700 -16.0700 -15.8758 -15.8758 -6.2849 -6.2849 -4.5401 -4.5401 -4.1078 -4.1078 1.6627 1.6627 2.7689 2.7689 2.7988 2.7988 2.8390 2.8390 2.9223 2.9223 3.0382 3.0382 10.4478 10.4478 12.2075 12.2075 13.8842 13.8842 15.1115 15.1115 Writing output data file BaF2.save init_run : 0.15s CPU 0.28s WALL ( 1 calls) electrons : 61.21s CPU 62.45s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.02s WALL ( 1 calls) potinit : 0.01s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 61.20s CPU 62.45s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.02s CPU 0.03s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.02s WALL ( 339 calls) cegterg : 56.44s CPU 57.37s WALL ( 339 calls) Called by sum_band: Called by *egterg: h_psi : 35.45s CPU 36.25s WALL ( 5922 calls) s_psi : 0.76s CPU 0.84s WALL ( 5922 calls) g_psi : 0.07s CPU 0.08s WALL ( 5244 calls) cdiaghg : 20.00s CPU 20.30s WALL ( 5583 calls) cegterg:over : 1.65s CPU 1.62s WALL ( 5244 calls) cegterg:upda : 1.24s CPU 1.10s WALL ( 5244 calls) cegterg:last : 0.69s CPU 0.69s WALL ( 1017 calls) cdiaghg:chol : 1.01s CPU 1.03s WALL ( 5583 calls) cdiaghg:inve : 0.57s CPU 0.51s WALL ( 5583 calls) cdiaghg:para : 1.17s CPU 1.16s WALL ( 11166 calls) Called by h_psi: h_psi:vloc : 33.38s CPU 34.17s WALL ( 5922 calls) h_psi:vnl : 2.02s CPU 2.04s WALL ( 5922 calls) add_vuspsi : 0.98s CPU 1.06s WALL ( 5922 calls) General routines calbec : 1.03s CPU 0.97s WALL ( 5922 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 31.53s CPU 32.11s WALL ( 430344 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.07s CPU 0.10s WALL ( 678 calls) Parallel routines fft_scatter : 10.88s CPU 10.96s WALL ( 430367 calls) PWSCF : 1m10.03s CPU 1m20.12s WALL This run was terminated on: 13:51:25 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=