Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:23:47 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: ./Ba2Hg.save/ file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 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 148 61 18 3599 947 152 Max 149 62 19 3600 968 153 Sum 5329 2209 653 129573 34463 5497 bravais-lattice index = 14 lattice parameter (alat) = 15.4107 a.u. unit-cell volume = 904.1133 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 43.0000 Ry charge density cutoff = 416.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 15.410715 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.867376 celldm(5)= -0.867376 celldm(6)= 0.734753 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.734753 0.678335 0.000000 ) a(3) = ( -0.867376 -0.339167 0.364175 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.083171 1.372966 ) b(2) = ( 0.000000 1.474198 1.372966 ) b(3) = ( 0.000000 0.000000 2.745931 ) 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 Hg read from file: /users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) Hg 12.00 200.59000 Hg( 1.00) 4 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 1 1 1 ) cart. s( 2) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 322 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031056 k( 2) = ( 0.0000000 0.0000000 0.0259050), wk = 0.0031056 k( 3) = ( 0.0000000 0.0000000 0.0518100), wk = 0.0031056 k( 4) = ( 0.0000000 0.0000000 0.0777150), wk = 0.0031056 k( 5) = ( 0.0000000 0.0000000 0.1036201), wk = 0.0031056 k( 6) = ( 0.0000000 0.0000000 0.1295251), wk = 0.0031056 k( 7) = ( 0.0000000 0.0000000 0.1554301), wk = 0.0031056 k( 8) = ( 0.0000000 0.0000000 0.1813351), wk = 0.0031056 k( 9) = ( 0.0000000 0.0000000 0.2072401), wk = 0.0031056 k( 10) = ( 0.0000000 0.0000000 0.2331451), wk = 0.0031056 k( 11) = ( 0.0000000 0.0000000 0.2590501), wk = 0.0031056 k( 12) = ( 0.0000000 0.0000000 0.2849551), wk = 0.0031056 k( 13) = ( 0.0000000 0.0000000 0.3108602), wk = 0.0031056 k( 14) = ( 0.0000000 0.0000000 0.3367652), wk = 0.0031056 k( 15) = ( 0.0000000 0.0000000 0.3626702), wk = 0.0031056 k( 16) = ( 0.0000000 0.0000000 0.3885752), wk = 0.0031056 k( 17) = ( 0.0000000 0.0000000 0.4144802), wk = 0.0031056 k( 18) = ( 0.0000000 0.0000000 0.4403852), wk = 0.0031056 k( 19) = ( 0.0000000 0.0000000 0.4662902), wk = 0.0031056 k( 20) = ( 0.0000000 0.0000000 0.4921952), wk = 0.0031056 k( 21) = ( 0.0000000 0.0000000 0.5181003), wk = 0.0031056 k( 22) = ( 0.0000000 0.0000000 0.5440053), wk = 0.0031056 k( 23) = ( 0.0000000 0.0000000 0.5699103), wk = 0.0031056 k( 24) = ( 0.0000000 0.0000000 0.5958153), wk = 0.0031056 k( 25) = ( 0.0000000 0.0000000 0.6217203), wk = 0.0031056 k( 26) = ( 0.0000000 0.0000000 0.6476253), wk = 0.0031056 k( 27) = ( 0.0000000 0.0000000 0.6735303), wk = 0.0031056 k( 28) = ( 0.0000000 0.0000000 0.6994353), wk = 0.0031056 k( 29) = ( 0.0000000 0.0000000 0.7253403), wk = 0.0031056 k( 30) = ( 0.0000000 0.0000000 0.7512454), wk = 0.0031056 k( 31) = ( 0.0000000 0.0000000 0.7771504), wk = 0.0031056 k( 32) = ( 0.0000000 0.0000000 0.8030554), wk = 0.0031056 k( 33) = ( 0.0000000 0.0000000 0.8289604), wk = 0.0031056 k( 34) = ( 0.0000000 0.0000000 0.8548654), wk = 0.0031056 k( 35) = ( 0.0000000 0.0000000 0.8807704), wk = 0.0031056 k( 36) = ( 0.0000000 0.0000000 0.9066754), wk = 0.0031056 k( 37) = ( 0.0000000 0.0000000 0.9325804), wk = 0.0031056 k( 38) = ( 0.0000000 0.0000000 0.9584855), wk = 0.0031056 k( 39) = ( 0.0000000 0.0000000 0.9843905), wk = 0.0031056 k( 40) = ( 0.0000000 0.0000000 1.0102955), wk = 0.0031056 k( 41) = ( 0.0000000 0.0000000 1.0362005), wk = 0.0031056 k( 42) = ( 0.0000000 0.0000000 1.0621055), wk = 0.0031056 k( 43) = ( 0.0000000 0.0000000 1.0880105), wk = 0.0031056 k( 44) = ( 0.0000000 0.0000000 1.1139155), wk = 0.0031056 k( 45) = ( 0.0000000 0.0000000 1.1398206), wk = 0.0031056 k( 46) = ( 0.0000000 0.0000000 1.1657256), wk = 0.0031056 k( 47) = ( 0.0000000 0.0000000 1.1916306), wk = 0.0031056 k( 48) = ( 0.0000000 0.0000000 1.2175356), wk = 0.0031056 k( 49) = ( 0.0000000 0.0000000 1.2434406), wk = 0.0031056 k( 50) = ( 0.0000000 0.0000000 1.2693456), wk = 0.0031056 k( 51) = ( 0.0000000 0.0000000 1.2952506), wk = 0.0031056 k( 52) = ( 0.0000000 0.0000000 1.3211557), wk = 0.0031056 k( 53) = ( 0.0000000 0.0000000 1.3470607), wk = 0.0031056 k( 54) = ( 0.0000000 0.0000000 1.3729657), wk = 0.0031056 k( 55) = ( 0.0000000 0.0000000 1.3729657), wk = 0.0031056 k( 56) = ( -0.0076451 0.0195513 1.3729657), wk = 0.0031056 k( 57) = ( -0.0152902 0.0391027 1.3729657), wk = 0.0031056 k( 58) = ( -0.0229353 0.0586540 1.3729657), wk = 0.0031056 k( 59) = ( -0.0305804 0.0782054 1.3729657), wk = 0.0031056 k( 60) = ( -0.0382255 0.0977567 1.3729657), wk = 0.0031056 k( 61) = ( -0.0382255 0.0977567 1.3729657), wk = 0.0031056 k( 62) = ( -0.0448223 0.1146271 1.3548514), wk = 0.0031056 k( 63) = ( -0.0514191 0.1314975 1.3367371), wk = 0.0031056 k( 64) = ( -0.0580158 0.1483679 1.3186228), wk = 0.0031056 k( 65) = ( -0.0646126 0.1652383 1.3005085), wk = 0.0031056 k( 66) = ( -0.0712094 0.1821087 1.2823942), wk = 0.0031056 k( 67) = ( -0.0778062 0.1989791 1.2642799), wk = 0.0031056 k( 68) = ( -0.0844029 0.2158495 1.2461656), wk = 0.0031056 k( 69) = ( -0.0909997 0.2327199 1.2280513), wk = 0.0031056 k( 70) = ( -0.0975965 0.2495903 1.2099370), wk = 0.0031056 k( 71) = ( -0.1041933 0.2664607 1.1918226), wk = 0.0031056 k( 72) = ( -0.1107901 0.2833311 1.1737083), wk = 0.0031056 k( 73) = ( -0.1173868 0.3002015 1.1555941), wk = 0.0031056 k( 74) = ( -0.1239836 0.3170719 1.1374798), wk = 0.0031056 k( 75) = ( -0.1305804 0.3339423 1.1193655), wk = 0.0031056 k( 76) = ( -0.1371772 0.3508127 1.1012511), wk = 0.0031056 k( 77) = ( -0.1437740 0.3676831 1.0831368), wk = 0.0031056 k( 78) = ( -0.1503707 0.3845535 1.0650225), wk = 0.0031056 k( 79) = ( -0.1569675 0.4014239 1.0469082), wk = 0.0031056 k( 80) = ( -0.1635643 0.4182943 1.0287939), wk = 0.0031056 k( 81) = ( -0.1701611 0.4351647 1.0106797), wk = 0.0031056 k( 82) = ( -0.1767578 0.4520351 0.9925653), wk = 0.0031056 k( 83) = ( -0.1833546 0.4689055 0.9744510), wk = 0.0031056 k( 84) = ( -0.1899514 0.4857759 0.9563367), wk = 0.0031056 k( 85) = ( -0.1965482 0.5026463 0.9382224), wk = 0.0031056 k( 86) = ( -0.2031450 0.5195167 0.9201081), wk = 0.0031056 k( 87) = ( -0.2097417 0.5363871 0.9019938), wk = 0.0031056 k( 88) = ( -0.2163385 0.5532575 0.8838795), wk = 0.0031056 k( 89) = ( -0.2229353 0.5701279 0.8657652), wk = 0.0031056 k( 90) = ( -0.2295321 0.5869983 0.8476509), wk = 0.0031056 k( 91) = ( -0.2361289 0.6038687 0.8295366), wk = 0.0031056 k( 92) = ( -0.2427256 0.6207391 0.8114223), wk = 0.0031056 k( 93) = ( -0.2493224 0.6376095 0.7933080), wk = 0.0031056 k( 94) = ( -0.2559192 0.6544799 0.7751937), wk = 0.0031056 k( 95) = ( -0.2625160 0.6713503 0.7570794), wk = 0.0031056 k( 96) = ( -0.2691127 0.6882207 0.7389651), wk = 0.0031056 k( 97) = ( -0.2691127 0.6882207 0.7389651), wk = 0.0031056 k( 98) = ( -0.2625490 0.6714349 0.7209416), wk = 0.0031056 k( 99) = ( -0.2559853 0.6546490 0.7029180), wk = 0.0031056 k( 100) = ( -0.2494216 0.6378631 0.6848945), wk = 0.0031056 k( 101) = ( -0.2428578 0.6210772 0.6668710), wk = 0.0031056 k( 102) = ( -0.2362941 0.6042914 0.6488474), wk = 0.0031056 k( 103) = ( -0.2297304 0.5875055 0.6308239), wk = 0.0031056 k( 104) = ( -0.2231667 0.5707196 0.6128004), wk = 0.0031056 k( 105) = ( -0.2166029 0.5539338 0.5947768), wk = 0.0031056 k( 106) = ( -0.2100392 0.5371479 0.5767532), wk = 0.0031056 k( 107) = ( -0.2034755 0.5203620 0.5587297), wk = 0.0031056 k( 108) = ( -0.1969118 0.5035761 0.5407062), wk = 0.0031056 k( 109) = ( -0.1903480 0.4867903 0.5226826), wk = 0.0031056 k( 110) = ( -0.1837843 0.4700044 0.5046591), wk = 0.0031056 k( 111) = ( -0.1772206 0.4532185 0.4866356), wk = 0.0031056 k( 112) = ( -0.1706569 0.4364327 0.4686120), wk = 0.0031056 k( 113) = ( -0.1640931 0.4196468 0.4505885), wk = 0.0031056 k( 114) = ( -0.1575294 0.4028609 0.4325649), wk = 0.0031056 k( 115) = ( -0.1509657 0.3860751 0.4145414), wk = 0.0031056 k( 116) = ( -0.1444020 0.3692892 0.3965179), wk = 0.0031056 k( 117) = ( -0.1378382 0.3525033 0.3784943), wk = 0.0031056 k( 118) = ( -0.1312745 0.3357174 0.3604708), wk = 0.0031056 k( 119) = ( -0.1247108 0.3189315 0.3424472), wk = 0.0031056 k( 120) = ( -0.1181471 0.3021457 0.3244237), wk = 0.0031056 k( 121) = ( -0.1115833 0.2853598 0.3064002), wk = 0.0031056 k( 122) = ( -0.1050196 0.2685740 0.2883766), wk = 0.0031056 k( 123) = ( -0.0984559 0.2517881 0.2703531), wk = 0.0031056 k( 124) = ( -0.0918922 0.2350022 0.2523296), wk = 0.0031056 k( 125) = ( -0.0853284 0.2182163 0.2343060), wk = 0.0031056 k( 126) = ( -0.0787647 0.2014305 0.2162825), wk = 0.0031056 k( 127) = ( -0.0722010 0.1846446 0.1982589), wk = 0.0031056 k( 128) = ( -0.0656372 0.1678587 0.1802354), wk = 0.0031056 k( 129) = ( -0.0590735 0.1510728 0.1622119), wk = 0.0031056 k( 130) = ( -0.0525098 0.1342870 0.1441883), wk = 0.0031056 k( 131) = ( -0.0459461 0.1175011 0.1261648), wk = 0.0031056 k( 132) = ( -0.0393824 0.1007152 0.1081412), wk = 0.0031056 k( 133) = ( -0.0328186 0.0839294 0.0901177), wk = 0.0031056 k( 134) = ( -0.0262549 0.0671435 0.0720942), wk = 0.0031056 k( 135) = ( -0.0196912 0.0503576 0.0540706), wk = 0.0031056 k( 136) = ( -0.0131275 0.0335717 0.0360471), wk = 0.0031056 k( 137) = ( -0.0065637 0.0167859 0.0180236), wk = 0.0031056 k( 138) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031056 k( 139) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031056 k( 140) = ( 0.0238095 0.0093102 0.0000000), wk = 0.0031056 k( 141) = ( 0.0476191 0.0186203 0.0000000), wk = 0.0031056 k( 142) = ( 0.0714286 0.0279305 0.0000000), wk = 0.0031056 k( 143) = ( 0.0952381 0.0372406 0.0000000), wk = 0.0031056 k( 144) = ( 0.1190476 0.0465508 0.0000000), wk = 0.0031056 k( 145) = ( 0.1428571 0.0558610 0.0000000), wk = 0.0031056 k( 146) = ( 0.1666667 0.0651711 0.0000000), wk = 0.0031056 k( 147) = ( 0.1904762 0.0744813 0.0000000), wk = 0.0031056 k( 148) = ( 0.2142857 0.0837915 0.0000000), wk = 0.0031056 k( 149) = ( 0.2380952 0.0931016 0.0000000), wk = 0.0031056 k( 150) = ( 0.2619048 0.1024118 0.0000000), wk = 0.0031056 k( 151) = ( 0.2857143 0.1117219 0.0000000), wk = 0.0031056 k( 152) = ( 0.3095238 0.1210321 0.0000000), wk = 0.0031056 k( 153) = ( 0.3333333 0.1303423 0.0000000), wk = 0.0031056 k( 154) = ( 0.3571429 0.1396524 0.0000000), wk = 0.0031056 k( 155) = ( 0.3809524 0.1489626 0.0000000), wk = 0.0031056 k( 156) = ( 0.4047619 0.1582727 0.0000000), wk = 0.0031056 k( 157) = ( 0.4285714 0.1675829 0.0000000), wk = 0.0031056 k( 158) = ( 0.4523810 0.1768931 0.0000000), wk = 0.0031056 k( 159) = ( 0.4761905 0.1862032 0.0000000), wk = 0.0031056 k( 160) = ( 0.5000000 0.1955134 0.0000000), wk = 0.0031056 k( 161) = ( 0.5000000 0.1955134 0.0000000), wk = 0.0031056 k( 162) = ( 0.4934032 0.2123838 0.0181143), wk = 0.0031056 k( 163) = ( 0.4868064 0.2292542 0.0362286), wk = 0.0031056 k( 164) = ( 0.4802097 0.2461246 0.0543429), wk = 0.0031056 k( 165) = ( 0.4736129 0.2629950 0.0724572), wk = 0.0031056 k( 166) = ( 0.4670161 0.2798654 0.0905715), wk = 0.0031056 k( 167) = ( 0.4604193 0.2967358 0.1086858), wk = 0.0031056 k( 168) = ( 0.4538225 0.3136062 0.1268001), wk = 0.0031056 k( 169) = ( 0.4472258 0.3304766 0.1449144), wk = 0.0031056 k( 170) = ( 0.4406290 0.3473470 0.1630287), wk = 0.0031056 k( 171) = ( 0.4340322 0.3642174 0.1811430), wk = 0.0031056 k( 172) = ( 0.4274354 0.3810878 0.1992573), wk = 0.0031056 k( 173) = ( 0.4208387 0.3979582 0.2173716), wk = 0.0031056 k( 174) = ( 0.4142419 0.4148286 0.2354859), wk = 0.0031056 k( 175) = ( 0.4076451 0.4316990 0.2536002), wk = 0.0031056 k( 176) = ( 0.4010483 0.4485694 0.2717145), wk = 0.0031056 k( 177) = ( 0.3944515 0.4654398 0.2898288), wk = 0.0031056 k( 178) = ( 0.3878548 0.4823102 0.3079431), wk = 0.0031056 k( 179) = ( 0.3812580 0.4991806 0.3260574), wk = 0.0031056 k( 180) = ( 0.3746612 0.5160510 0.3441717), wk = 0.0031056 k( 181) = ( 0.3680644 0.5329214 0.3622860), wk = 0.0031056 k( 182) = ( 0.3614676 0.5497918 0.3804003), wk = 0.0031056 k( 183) = ( 0.3548709 0.5666622 0.3985146), wk = 0.0031056 k( 184) = ( 0.3482741 0.5835326 0.4166289), wk = 0.0031056 k( 185) = ( 0.3416773 0.6004030 0.4347432), wk = 0.0031056 k( 186) = ( 0.3350805 0.6172734 0.4528575), wk = 0.0031056 k( 187) = ( 0.3284838 0.6341438 0.4709718), wk = 0.0031056 k( 188) = ( 0.3218870 0.6510142 0.4890862), wk = 0.0031056 k( 189) = ( 0.3152902 0.6678846 0.5072004), wk = 0.0031056 k( 190) = ( 0.3086934 0.6847550 0.5253147), wk = 0.0031056 k( 191) = ( 0.3020966 0.7016254 0.5434290), wk = 0.0031056 k( 192) = ( 0.2954999 0.7184958 0.5615433), wk = 0.0031056 k( 193) = ( 0.2889031 0.7353662 0.5796576), wk = 0.0031056 k( 194) = ( 0.2823063 0.7522366 0.5977720), wk = 0.0031056 k( 195) = ( 0.2757095 0.7691070 0.6158863), wk = 0.0031056 k( 196) = ( 0.2691127 0.7859774 0.6340006), wk = 0.0031056 k( 197) = ( 0.2691127 0.7859774 0.6340006), wk = 0.0031056 k( 198) = ( 0.2446480 0.7815339 0.6387717), wk = 0.0031056 k( 199) = ( 0.2201831 0.7770905 0.6435428), wk = 0.0031056 k( 200) = ( 0.1957184 0.7726470 0.6483139), wk = 0.0031056 k( 201) = ( 0.1712536 0.7682035 0.6530850), wk = 0.0031056 k( 202) = ( 0.1467888 0.7637600 0.6578561), wk = 0.0031056 k( 203) = ( 0.1223240 0.7593165 0.6626273), wk = 0.0031056 k( 204) = ( 0.0978592 0.7548730 0.6673984), wk = 0.0031056 k( 205) = ( 0.0733944 0.7504295 0.6721695), wk = 0.0031056 k( 206) = ( 0.0489296 0.7459860 0.6769406), wk = 0.0031056 k( 207) = ( 0.0244648 0.7415426 0.6817117), wk = 0.0031056 k( 208) = ( 0.0000000 0.7370991 0.6864828), wk = 0.0031056 k( 209) = ( 0.0000000 0.7370991 0.6864828), wk = 0.0031056 k( 210) = ( 0.0065790 0.7202743 0.7045482), wk = 0.0031056 k( 211) = ( 0.0131579 0.7034495 0.7226135), wk = 0.0031056 k( 212) = ( 0.0197368 0.6866247 0.7406788), wk = 0.0031056 k( 213) = ( 0.0263158 0.6697999 0.7587442), wk = 0.0031056 k( 214) = ( 0.0328947 0.6529751 0.7768095), wk = 0.0031056 k( 215) = ( 0.0394737 0.6361503 0.7948748), wk = 0.0031056 k( 216) = ( 0.0460526 0.6193255 0.8129402), wk = 0.0031056 k( 217) = ( 0.0526316 0.6025007 0.8310055), wk = 0.0031056 k( 218) = ( 0.0592105 0.5856759 0.8490709), wk = 0.0031056 k( 219) = ( 0.0657895 0.5688511 0.8671362), wk = 0.0031056 k( 220) = ( 0.0723684 0.5520263 0.8852015), wk = 0.0031056 k( 221) = ( 0.0789474 0.5352015 0.9032669), wk = 0.0031056 k( 222) = ( 0.0855263 0.5183767 0.9213322), wk = 0.0031056 k( 223) = ( 0.0921053 0.5015519 0.9393976), wk = 0.0031056 k( 224) = ( 0.0986842 0.4847271 0.9574629), wk = 0.0031056 k( 225) = ( 0.1052632 0.4679023 0.9755282), wk = 0.0031056 k( 226) = ( 0.1118421 0.4510775 0.9935936), wk = 0.0031056 k( 227) = ( 0.1184210 0.4342527 1.0116589), wk = 0.0031056 k( 228) = ( 0.1250000 0.4174279 1.0297243), wk = 0.0031056 k( 229) = ( 0.1315790 0.4006031 1.0477896), wk = 0.0031056 k( 230) = ( 0.1381579 0.3837783 1.0658549), wk = 0.0031056 k( 231) = ( 0.1447368 0.3669535 1.0839203), wk = 0.0031056 k( 232) = ( 0.1513158 0.3501287 1.1019856), wk = 0.0031056 k( 233) = ( 0.1578947 0.3333039 1.1200509), wk = 0.0031056 k( 234) = ( 0.1644737 0.3164791 1.1381163), wk = 0.0031056 k( 235) = ( 0.1710526 0.2996543 1.1561816), wk = 0.0031056 k( 236) = ( 0.1776316 0.2828295 1.1742470), wk = 0.0031056 k( 237) = ( 0.1842105 0.2660047 1.1923123), wk = 0.0031056 k( 238) = ( 0.1907895 0.2491799 1.2103776), wk = 0.0031056 k( 239) = ( 0.1973684 0.2323551 1.2284430), wk = 0.0031056 k( 240) = ( 0.2039474 0.2155303 1.2465083), wk = 0.0031056 k( 241) = ( 0.2105263 0.1987055 1.2645737), wk = 0.0031056 k( 242) = ( 0.2171053 0.1818807 1.2826390), wk = 0.0031056 k( 243) = ( 0.2236842 0.1650559 1.3007043), wk = 0.0031056 k( 244) = ( 0.2302632 0.1482311 1.3187697), wk = 0.0031056 k( 245) = ( 0.2368421 0.1314063 1.3368350), wk = 0.0031056 k( 246) = ( 0.2434210 0.1145815 1.3549003), wk = 0.0031056 k( 247) = ( 0.2500000 0.0977567 1.3729657), wk = 0.0031056 k( 248) = ( 0.2500000 0.0977567 1.3729657), wk = 0.0031056 k( 249) = ( 0.2708333 0.1059031 1.3642186), wk = 0.0031056 k( 250) = ( 0.2916667 0.1140495 1.3554716), wk = 0.0031056 k( 251) = ( 0.3125000 0.1221959 1.3467245), wk = 0.0031056 k( 252) = ( 0.3333333 0.1303423 1.3379775), wk = 0.0031056 k( 253) = ( 0.3541667 0.1384887 1.3292304), wk = 0.0031056 k( 254) = ( 0.3750000 0.1466350 1.3204834), wk = 0.0031056 k( 255) = ( 0.3958333 0.1547814 1.3117363), wk = 0.0031056 k( 256) = ( 0.4166667 0.1629278 1.3029893), wk = 0.0031056 k( 257) = ( 0.4375000 0.1710742 1.2942422), wk = 0.0031056 k( 258) = ( 0.4583333 0.1792206 1.2854952), wk = 0.0031056 k( 259) = ( 0.4791667 0.1873670 1.2767482), wk = 0.0031056 k( 260) = ( 0.5000000 0.1955134 1.2680011), wk = 0.0031056 k( 261) = ( 0.5000000 0.1955134 1.2680011), wk = 0.0031056 k( 262) = ( 0.5000000 0.1955134 1.2421235), wk = 0.0031056 k( 263) = ( 0.5000000 0.1955134 1.2162459), wk = 0.0031056 k( 264) = ( 0.5000000 0.1955134 1.1903684), wk = 0.0031056 k( 265) = ( 0.5000000 0.1955134 1.1644908), wk = 0.0031056 k( 266) = ( 0.5000000 0.1955134 1.1386132), wk = 0.0031056 k( 267) = ( 0.5000000 0.1955134 1.1127356), wk = 0.0031056 k( 268) = ( 0.5000000 0.1955134 1.0868581), wk = 0.0031056 k( 269) = ( 0.5000000 0.1955134 1.0609805), wk = 0.0031056 k( 270) = ( 0.5000000 0.1955134 1.0351030), wk = 0.0031056 k( 271) = ( 0.5000000 0.1955134 1.0092254), wk = 0.0031056 k( 272) = ( 0.5000000 0.1955134 0.9833478), wk = 0.0031056 k( 273) = ( 0.5000000 0.1955134 0.9574702), wk = 0.0031056 k( 274) = ( 0.5000000 0.1955134 0.9315927), wk = 0.0031056 k( 275) = ( 0.5000000 0.1955134 0.9057151), wk = 0.0031056 k( 276) = ( 0.5000000 0.1955134 0.8798375), wk = 0.0031056 k( 277) = ( 0.5000000 0.1955134 0.8539599), wk = 0.0031056 k( 278) = ( 0.5000000 0.1955134 0.8280824), wk = 0.0031056 k( 279) = ( 0.5000000 0.1955134 0.8022048), wk = 0.0031056 k( 280) = ( 0.5000000 0.1955134 0.7763272), wk = 0.0031056 k( 281) = ( 0.5000000 0.1955134 0.7504496), wk = 0.0031056 k( 282) = ( 0.5000000 0.1955134 0.7245721), wk = 0.0031056 k( 283) = ( 0.5000000 0.1955134 0.6986945), wk = 0.0031056 k( 284) = ( 0.5000000 0.1955134 0.6728169), wk = 0.0031056 k( 285) = ( 0.5000000 0.1955134 0.6469393), wk = 0.0031056 k( 286) = ( 0.5000000 0.1955134 0.6210618), wk = 0.0031056 k( 287) = ( 0.5000000 0.1955134 0.5951842), wk = 0.0031056 k( 288) = ( 0.5000000 0.1955134 0.5693066), wk = 0.0031056 k( 289) = ( 0.5000000 0.1955134 0.5434290), wk = 0.0031056 k( 290) = ( 0.5000000 0.1955134 0.5175515), wk = 0.0031056 k( 291) = ( 0.5000000 0.1955134 0.4916739), wk = 0.0031056 k( 292) = ( 0.5000000 0.1955134 0.4657963), wk = 0.0031056 k( 293) = ( 0.5000000 0.1955134 0.4399187), wk = 0.0031056 k( 294) = ( 0.5000000 0.1955134 0.4140412), wk = 0.0031056 k( 295) = ( 0.5000000 0.1955134 0.3881636), wk = 0.0031056 k( 296) = ( 0.5000000 0.1955134 0.3622860), wk = 0.0031056 k( 297) = ( 0.5000000 0.1955134 0.3364085), wk = 0.0031056 k( 298) = ( 0.5000000 0.1955134 0.3105309), wk = 0.0031056 k( 299) = ( 0.5000000 0.1955134 0.2846533), wk = 0.0031056 k( 300) = ( 0.5000000 0.1955134 0.2587757), wk = 0.0031056 k( 301) = ( 0.5000000 0.1955134 0.2328982), wk = 0.0031056 k( 302) = ( 0.5000000 0.1955134 0.2070206), wk = 0.0031056 k( 303) = ( 0.5000000 0.1955134 0.1811430), wk = 0.0031056 k( 304) = ( 0.5000000 0.1955134 0.1552654), wk = 0.0031056 k( 305) = ( 0.5000000 0.1955134 0.1293879), wk = 0.0031056 k( 306) = ( 0.5000000 0.1955134 0.1035103), wk = 0.0031056 k( 307) = ( 0.5000000 0.1955134 0.0776327), wk = 0.0031056 k( 308) = ( 0.5000000 0.1955134 0.0517551), wk = 0.0031056 k( 309) = ( 0.5000000 0.1955134 0.0258776), wk = 0.0031056 k( 310) = ( 0.5000000 0.1955134 0.0000000), wk = 0.0031056 k( 311) = ( 0.0000000 0.0000000 1.3729657), wk = 0.0031056 k( 312) = ( 0.0227273 0.0088870 1.3729657), wk = 0.0031056 k( 313) = ( 0.0454546 0.0177739 1.3729657), wk = 0.0031056 k( 314) = ( 0.0681818 0.0266609 1.3729657), wk = 0.0031056 k( 315) = ( 0.0909091 0.0355479 1.3729657), wk = 0.0031056 k( 316) = ( 0.1136364 0.0444349 1.3729657), wk = 0.0031056 k( 317) = ( 0.1363636 0.0533218 1.3729657), wk = 0.0031056 k( 318) = ( 0.1590909 0.0622088 1.3729657), wk = 0.0031056 k( 319) = ( 0.1818182 0.0710958 1.3729657), wk = 0.0031056 k( 320) = ( 0.2045454 0.0799828 1.3729657), wk = 0.0031056 k( 321) = ( 0.2272727 0.0888697 1.3729657), wk = 0.0031056 k( 322) = ( 0.2500000 0.0977567 1.3729657), wk = 0.0031056 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031056 k( 2) = ( 0.0000000 0.0000000 0.0094340), wk = 0.0031056 k( 3) = ( 0.0000000 0.0000000 0.0188679), wk = 0.0031056 k( 4) = ( 0.0000000 0.0000000 0.0283019), wk = 0.0031056 k( 5) = ( 0.0000000 0.0000000 0.0377359), wk = 0.0031056 k( 6) = ( 0.0000000 0.0000000 0.0471698), wk = 0.0031056 k( 7) = ( 0.0000000 0.0000000 0.0566038), wk = 0.0031056 k( 8) = ( 0.0000000 0.0000000 0.0660377), wk = 0.0031056 k( 9) = ( 0.0000000 0.0000000 0.0754717), wk = 0.0031056 k( 10) = ( 0.0000000 0.0000000 0.0849057), wk = 0.0031056 k( 11) = ( 0.0000000 0.0000000 0.0943396), wk = 0.0031056 k( 12) = ( 0.0000000 0.0000000 0.1037736), wk = 0.0031056 k( 13) = ( 0.0000000 0.0000000 0.1132076), wk = 0.0031056 k( 14) = ( 0.0000000 0.0000000 0.1226415), wk = 0.0031056 k( 15) = ( 0.0000000 0.0000000 0.1320755), wk = 0.0031056 k( 16) = ( 0.0000000 0.0000000 0.1415094), wk = 0.0031056 k( 17) = ( 0.0000000 0.0000000 0.1509434), wk = 0.0031056 k( 18) = ( 0.0000000 0.0000000 0.1603774), wk = 0.0031056 k( 19) = ( 0.0000000 0.0000000 0.1698113), wk = 0.0031056 k( 20) = ( 0.0000000 0.0000000 0.1792453), wk = 0.0031056 k( 21) = ( 0.0000000 0.0000000 0.1886792), wk = 0.0031056 k( 22) = ( 0.0000000 0.0000000 0.1981132), wk = 0.0031056 k( 23) = ( 0.0000000 0.0000000 0.2075472), wk = 0.0031056 k( 24) = ( 0.0000000 0.0000000 0.2169811), wk = 0.0031056 k( 25) = ( 0.0000000 0.0000000 0.2264151), wk = 0.0031056 k( 26) = ( 0.0000000 0.0000000 0.2358491), wk = 0.0031056 k( 27) = ( 0.0000000 0.0000000 0.2452830), wk = 0.0031056 k( 28) = ( 0.0000000 0.0000000 0.2547170), wk = 0.0031056 k( 29) = ( 0.0000000 0.0000000 0.2641509), wk = 0.0031056 k( 30) = ( 0.0000000 0.0000000 0.2735849), wk = 0.0031056 k( 31) = ( 0.0000000 0.0000000 0.2830189), wk = 0.0031056 k( 32) = ( 0.0000000 0.0000000 0.2924528), wk = 0.0031056 k( 33) = ( 0.0000000 0.0000000 0.3018868), wk = 0.0031056 k( 34) = ( 0.0000000 0.0000000 0.3113207), wk = 0.0031056 k( 35) = ( 0.0000000 0.0000000 0.3207547), wk = 0.0031056 k( 36) = ( 0.0000000 0.0000000 0.3301887), wk = 0.0031056 k( 37) = ( 0.0000000 0.0000000 0.3396226), wk = 0.0031056 k( 38) = ( 0.0000000 0.0000000 0.3490566), wk = 0.0031056 k( 39) = ( 0.0000000 0.0000000 0.3584906), wk = 0.0031056 k( 40) = ( 0.0000000 0.0000000 0.3679245), wk = 0.0031056 k( 41) = ( 0.0000000 0.0000000 0.3773585), wk = 0.0031056 k( 42) = ( 0.0000000 0.0000000 0.3867925), wk = 0.0031056 k( 43) = ( 0.0000000 0.0000000 0.3962264), wk = 0.0031056 k( 44) = ( 0.0000000 0.0000000 0.4056604), wk = 0.0031056 k( 45) = ( 0.0000000 0.0000000 0.4150943), wk = 0.0031056 k( 46) = ( 0.0000000 0.0000000 0.4245283), wk = 0.0031056 k( 47) = ( 0.0000000 0.0000000 0.4339623), wk = 0.0031056 k( 48) = ( 0.0000000 0.0000000 0.4433962), wk = 0.0031056 k( 49) = ( 0.0000000 0.0000000 0.4528302), wk = 0.0031056 k( 50) = ( 0.0000000 0.0000000 0.4622641), wk = 0.0031056 k( 51) = ( 0.0000000 0.0000000 0.4716981), wk = 0.0031056 k( 52) = ( 0.0000000 0.0000000 0.4811321), wk = 0.0031056 k( 53) = ( 0.0000000 0.0000000 0.4905660), wk = 0.0031056 k( 54) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0031056 k( 55) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0031056 k( 56) = ( -0.0076451 0.0076451 0.5000000), wk = 0.0031056 k( 57) = ( -0.0152902 0.0152902 0.5000000), wk = 0.0031056 k( 58) = ( -0.0229353 0.0229353 0.5000000), wk = 0.0031056 k( 59) = ( -0.0305804 0.0305804 0.5000000), wk = 0.0031056 k( 60) = ( -0.0382255 0.0382255 0.5000000), wk = 0.0031056 k( 61) = ( -0.0382255 0.0382255 0.5000000), wk = 0.0031056 k( 62) = ( -0.0448223 0.0448223 0.4934032), wk = 0.0031056 k( 63) = ( -0.0514191 0.0514191 0.4868064), wk = 0.0031056 k( 64) = ( -0.0580158 0.0580158 0.4802097), wk = 0.0031056 k( 65) = ( -0.0646126 0.0646126 0.4736129), wk = 0.0031056 k( 66) = ( -0.0712094 0.0712094 0.4670161), wk = 0.0031056 k( 67) = ( -0.0778062 0.0778062 0.4604193), wk = 0.0031056 k( 68) = ( -0.0844029 0.0844029 0.4538226), wk = 0.0031056 k( 69) = ( -0.0909997 0.0909997 0.4472258), wk = 0.0031056 k( 70) = ( -0.0975965 0.0975965 0.4406290), wk = 0.0031056 k( 71) = ( -0.1041933 0.1041933 0.4340322), wk = 0.0031056 k( 72) = ( -0.1107901 0.1107901 0.4274354), wk = 0.0031056 k( 73) = ( -0.1173868 0.1173868 0.4208387), wk = 0.0031056 k( 74) = ( -0.1239836 0.1239836 0.4142419), wk = 0.0031056 k( 75) = ( -0.1305804 0.1305804 0.4076451), wk = 0.0031056 k( 76) = ( -0.1371772 0.1371772 0.4010483), wk = 0.0031056 k( 77) = ( -0.1437740 0.1437740 0.3944515), wk = 0.0031056 k( 78) = ( -0.1503707 0.1503707 0.3878548), wk = 0.0031056 k( 79) = ( -0.1569675 0.1569675 0.3812580), wk = 0.0031056 k( 80) = ( -0.1635643 0.1635643 0.3746612), wk = 0.0031056 k( 81) = ( -0.1701611 0.1701611 0.3680644), wk = 0.0031056 k( 82) = ( -0.1767578 0.1767578 0.3614676), wk = 0.0031056 k( 83) = ( -0.1833546 0.1833546 0.3548709), wk = 0.0031056 k( 84) = ( -0.1899514 0.1899514 0.3482741), wk = 0.0031056 k( 85) = ( -0.1965482 0.1965482 0.3416773), wk = 0.0031056 k( 86) = ( -0.2031450 0.2031450 0.3350805), wk = 0.0031056 k( 87) = ( -0.2097417 0.2097417 0.3284838), wk = 0.0031056 k( 88) = ( -0.2163385 0.2163385 0.3218870), wk = 0.0031056 k( 89) = ( -0.2229353 0.2229353 0.3152902), wk = 0.0031056 k( 90) = ( -0.2295321 0.2295321 0.3086934), wk = 0.0031056 k( 91) = ( -0.2361289 0.2361289 0.3020966), wk = 0.0031056 k( 92) = ( -0.2427256 0.2427256 0.2954999), wk = 0.0031056 k( 93) = ( -0.2493224 0.2493224 0.2889031), wk = 0.0031056 k( 94) = ( -0.2559192 0.2559192 0.2823063), wk = 0.0031056 k( 95) = ( -0.2625160 0.2625160 0.2757095), wk = 0.0031056 k( 96) = ( -0.2691127 0.2691127 0.2691127), wk = 0.0031056 k( 97) = ( -0.2691127 0.2691127 0.2691127), wk = 0.0031056 k( 98) = ( -0.2625490 0.2625490 0.2625490), wk = 0.0031056 k( 99) = ( -0.2559853 0.2559853 0.2559853), wk = 0.0031056 k( 100) = ( -0.2494216 0.2494216 0.2494216), wk = 0.0031056 k( 101) = ( -0.2428578 0.2428578 0.2428578), wk = 0.0031056 k( 102) = ( -0.2362941 0.2362941 0.2362941), wk = 0.0031056 k( 103) = ( -0.2297304 0.2297304 0.2297304), wk = 0.0031056 k( 104) = ( -0.2231667 0.2231667 0.2231667), wk = 0.0031056 k( 105) = ( -0.2166029 0.2166029 0.2166029), wk = 0.0031056 k( 106) = ( -0.2100392 0.2100392 0.2100392), wk = 0.0031056 k( 107) = ( -0.2034755 0.2034755 0.2034755), wk = 0.0031056 k( 108) = ( -0.1969118 0.1969118 0.1969118), wk = 0.0031056 k( 109) = ( -0.1903480 0.1903480 0.1903480), wk = 0.0031056 k( 110) = ( -0.1837843 0.1837843 0.1837843), wk = 0.0031056 k( 111) = ( -0.1772206 0.1772206 0.1772206), wk = 0.0031056 k( 112) = ( -0.1706569 0.1706569 0.1706569), wk = 0.0031056 k( 113) = ( -0.1640931 0.1640931 0.1640931), wk = 0.0031056 k( 114) = ( -0.1575294 0.1575294 0.1575294), wk = 0.0031056 k( 115) = ( -0.1509657 0.1509657 0.1509657), wk = 0.0031056 k( 116) = ( -0.1444020 0.1444020 0.1444020), wk = 0.0031056 k( 117) = ( -0.1378382 0.1378382 0.1378382), wk = 0.0031056 k( 118) = ( -0.1312745 0.1312745 0.1312745), wk = 0.0031056 k( 119) = ( -0.1247108 0.1247108 0.1247108), wk = 0.0031056 k( 120) = ( -0.1181471 0.1181471 0.1181471), wk = 0.0031056 k( 121) = ( -0.1115833 0.1115833 0.1115833), wk = 0.0031056 k( 122) = ( -0.1050196 0.1050196 0.1050196), wk = 0.0031056 k( 123) = ( -0.0984559 0.0984559 0.0984559), wk = 0.0031056 k( 124) = ( -0.0918922 0.0918922 0.0918922), wk = 0.0031056 k( 125) = ( -0.0853284 0.0853284 0.0853284), wk = 0.0031056 k( 126) = ( -0.0787647 0.0787647 0.0787647), wk = 0.0031056 k( 127) = ( -0.0722010 0.0722010 0.0722010), wk = 0.0031056 k( 128) = ( -0.0656372 0.0656373 0.0656373), wk = 0.0031056 k( 129) = ( -0.0590735 0.0590735 0.0590735), wk = 0.0031056 k( 130) = ( -0.0525098 0.0525098 0.0525098), wk = 0.0031056 k( 131) = ( -0.0459461 0.0459461 0.0459461), wk = 0.0031056 k( 132) = ( -0.0393824 0.0393824 0.0393824), wk = 0.0031056 k( 133) = ( -0.0328186 0.0328186 0.0328186), wk = 0.0031056 k( 134) = ( -0.0262549 0.0262549 0.0262549), wk = 0.0031056 k( 135) = ( -0.0196912 0.0196912 0.0196912), wk = 0.0031056 k( 136) = ( -0.0131275 0.0131275 0.0131275), wk = 0.0031056 k( 137) = ( -0.0065637 0.0065637 0.0065637), wk = 0.0031056 k( 138) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031056 k( 139) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031056 k( 140) = ( 0.0238095 0.0238095 -0.0238095), wk = 0.0031056 k( 141) = ( 0.0476191 0.0476191 -0.0476191), wk = 0.0031056 k( 142) = ( 0.0714286 0.0714286 -0.0714286), wk = 0.0031056 k( 143) = ( 0.0952381 0.0952381 -0.0952381), wk = 0.0031056 k( 144) = ( 0.1190476 0.1190476 -0.1190476), wk = 0.0031056 k( 145) = ( 0.1428571 0.1428571 -0.1428571), wk = 0.0031056 k( 146) = ( 0.1666667 0.1666667 -0.1666667), wk = 0.0031056 k( 147) = ( 0.1904762 0.1904762 -0.1904762), wk = 0.0031056 k( 148) = ( 0.2142857 0.2142857 -0.2142857), wk = 0.0031056 k( 149) = ( 0.2380952 0.2380952 -0.2380952), wk = 0.0031056 k( 150) = ( 0.2619048 0.2619048 -0.2619048), wk = 0.0031056 k( 151) = ( 0.2857143 0.2857143 -0.2857143), wk = 0.0031056 k( 152) = ( 0.3095238 0.3095238 -0.3095238), wk = 0.0031056 k( 153) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0031056 k( 154) = ( 0.3571429 0.3571429 -0.3571429), wk = 0.0031056 k( 155) = ( 0.3809524 0.3809524 -0.3809524), wk = 0.0031056 k( 156) = ( 0.4047619 0.4047619 -0.4047619), wk = 0.0031056 k( 157) = ( 0.4285714 0.4285714 -0.4285714), wk = 0.0031056 k( 158) = ( 0.4523810 0.4523810 -0.4523810), wk = 0.0031056 k( 159) = ( 0.4761905 0.4761905 -0.4761905), wk = 0.0031056 k( 160) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0031056 k( 161) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0031056 k( 162) = ( 0.4934032 0.5065968 -0.4934032), wk = 0.0031056 k( 163) = ( 0.4868064 0.5131936 -0.4868064), wk = 0.0031056 k( 164) = ( 0.4802097 0.5197903 -0.4802097), wk = 0.0031056 k( 165) = ( 0.4736129 0.5263871 -0.4736129), wk = 0.0031056 k( 166) = ( 0.4670161 0.5329839 -0.4670161), wk = 0.0031056 k( 167) = ( 0.4604193 0.5395807 -0.4604193), wk = 0.0031056 k( 168) = ( 0.4538225 0.5461775 -0.4538226), wk = 0.0031056 k( 169) = ( 0.4472258 0.5527742 -0.4472258), wk = 0.0031056 k( 170) = ( 0.4406290 0.5593710 -0.4406290), wk = 0.0031056 k( 171) = ( 0.4340322 0.5659678 -0.4340322), wk = 0.0031056 k( 172) = ( 0.4274354 0.5725646 -0.4274354), wk = 0.0031056 k( 173) = ( 0.4208387 0.5791613 -0.4208387), wk = 0.0031056 k( 174) = ( 0.4142419 0.5857581 -0.4142419), wk = 0.0031056 k( 175) = ( 0.4076451 0.5923549 -0.4076451), wk = 0.0031056 k( 176) = ( 0.4010483 0.5989517 -0.4010483), wk = 0.0031056 k( 177) = ( 0.3944515 0.6055485 -0.3944515), wk = 0.0031056 k( 178) = ( 0.3878548 0.6121452 -0.3878548), wk = 0.0031056 k( 179) = ( 0.3812580 0.6187420 -0.3812580), wk = 0.0031056 k( 180) = ( 0.3746612 0.6253388 -0.3746612), wk = 0.0031056 k( 181) = ( 0.3680644 0.6319356 -0.3680644), wk = 0.0031056 k( 182) = ( 0.3614676 0.6385323 -0.3614677), wk = 0.0031056 k( 183) = ( 0.3548709 0.6451291 -0.3548709), wk = 0.0031056 k( 184) = ( 0.3482741 0.6517259 -0.3482741), wk = 0.0031056 k( 185) = ( 0.3416773 0.6583227 -0.3416773), wk = 0.0031056 k( 186) = ( 0.3350805 0.6649195 -0.3350805), wk = 0.0031056 k( 187) = ( 0.3284838 0.6715163 -0.3284838), wk = 0.0031056 k( 188) = ( 0.3218870 0.6781130 -0.3218870), wk = 0.0031056 k( 189) = ( 0.3152902 0.6847098 -0.3152902), wk = 0.0031056 k( 190) = ( 0.3086934 0.6913066 -0.3086934), wk = 0.0031056 k( 191) = ( 0.3020966 0.6979034 -0.3020966), wk = 0.0031056 k( 192) = ( 0.2954999 0.7045001 -0.2954999), wk = 0.0031056 k( 193) = ( 0.2889031 0.7110969 -0.2889031), wk = 0.0031056 k( 194) = ( 0.2823063 0.7176937 -0.2823063), wk = 0.0031056 k( 195) = ( 0.2757095 0.7242905 -0.2757095), wk = 0.0031056 k( 196) = ( 0.2691127 0.7308873 -0.2691127), wk = 0.0031056 k( 197) = ( 0.2691127 0.7308873 -0.2691127), wk = 0.0031056 k( 198) = ( 0.2446480 0.7098975 -0.2446480), wk = 0.0031056 k( 199) = ( 0.2201831 0.6889078 -0.2201831), wk = 0.0031056 k( 200) = ( 0.1957184 0.6679180 -0.1957184), wk = 0.0031056 k( 201) = ( 0.1712536 0.6469282 -0.1712536), wk = 0.0031056 k( 202) = ( 0.1467888 0.6259385 -0.1467888), wk = 0.0031056 k( 203) = ( 0.1223240 0.6049488 -0.1223240), wk = 0.0031056 k( 204) = ( 0.0978592 0.5839590 -0.0978592), wk = 0.0031056 k( 205) = ( 0.0733944 0.5629692 -0.0733944), wk = 0.0031056 k( 206) = ( 0.0489296 0.5419795 -0.0489296), wk = 0.0031056 k( 207) = ( 0.0244648 0.5209898 -0.0244648), wk = 0.0031056 k( 208) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0031056 k( 209) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0031056 k( 210) = ( 0.0065790 0.4934211 0.0065789), wk = 0.0031056 k( 211) = ( 0.0131579 0.4868421 0.0131579), wk = 0.0031056 k( 212) = ( 0.0197368 0.4802632 0.0197368), wk = 0.0031056 k( 213) = ( 0.0263158 0.4736842 0.0263158), wk = 0.0031056 k( 214) = ( 0.0328947 0.4671053 0.0328947), wk = 0.0031056 k( 215) = ( 0.0394737 0.4605263 0.0394737), wk = 0.0031056 k( 216) = ( 0.0460526 0.4539474 0.0460526), wk = 0.0031056 k( 217) = ( 0.0526316 0.4473684 0.0526316), wk = 0.0031056 k( 218) = ( 0.0592105 0.4407895 0.0592105), wk = 0.0031056 k( 219) = ( 0.0657895 0.4342105 0.0657895), wk = 0.0031056 k( 220) = ( 0.0723684 0.4276316 0.0723684), wk = 0.0031056 k( 221) = ( 0.0789474 0.4210526 0.0789474), wk = 0.0031056 k( 222) = ( 0.0855263 0.4144737 0.0855263), wk = 0.0031056 k( 223) = ( 0.0921053 0.4078947 0.0921053), wk = 0.0031056 k( 224) = ( 0.0986842 0.4013158 0.0986842), wk = 0.0031056 k( 225) = ( 0.1052632 0.3947368 0.1052632), wk = 0.0031056 k( 226) = ( 0.1118421 0.3881579 0.1118421), wk = 0.0031056 k( 227) = ( 0.1184210 0.3815790 0.1184210), wk = 0.0031056 k( 228) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0031056 k( 229) = ( 0.1315790 0.3684211 0.1315789), wk = 0.0031056 k( 230) = ( 0.1381579 0.3618421 0.1381579), wk = 0.0031056 k( 231) = ( 0.1447368 0.3552632 0.1447368), wk = 0.0031056 k( 232) = ( 0.1513158 0.3486842 0.1513158), wk = 0.0031056 k( 233) = ( 0.1578947 0.3421053 0.1578947), wk = 0.0031056 k( 234) = ( 0.1644737 0.3355263 0.1644737), wk = 0.0031056 k( 235) = ( 0.1710526 0.3289474 0.1710526), wk = 0.0031056 k( 236) = ( 0.1776316 0.3223684 0.1776316), wk = 0.0031056 k( 237) = ( 0.1842105 0.3157895 0.1842105), wk = 0.0031056 k( 238) = ( 0.1907895 0.3092105 0.1907895), wk = 0.0031056 k( 239) = ( 0.1973684 0.3026316 0.1973684), wk = 0.0031056 k( 240) = ( 0.2039474 0.2960526 0.2039474), wk = 0.0031056 k( 241) = ( 0.2105263 0.2894737 0.2105263), wk = 0.0031056 k( 242) = ( 0.2171053 0.2828947 0.2171053), wk = 0.0031056 k( 243) = ( 0.2236842 0.2763158 0.2236842), wk = 0.0031056 k( 244) = ( 0.2302632 0.2697368 0.2302632), wk = 0.0031056 k( 245) = ( 0.2368421 0.2631579 0.2368421), wk = 0.0031056 k( 246) = ( 0.2434210 0.2565790 0.2434210), wk = 0.0031056 k( 247) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0031056 k( 248) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0031056 k( 249) = ( 0.2708333 0.2708333 0.2259812), wk = 0.0031056 k( 250) = ( 0.2916667 0.2916667 0.2019624), wk = 0.0031056 k( 251) = ( 0.3125000 0.3125000 0.1779436), wk = 0.0031056 k( 252) = ( 0.3333333 0.3333333 0.1539248), wk = 0.0031056 k( 253) = ( 0.3541667 0.3541667 0.1299060), wk = 0.0031056 k( 254) = ( 0.3750000 0.3750000 0.1058873), wk = 0.0031056 k( 255) = ( 0.3958333 0.3958333 0.0818685), wk = 0.0031056 k( 256) = ( 0.4166667 0.4166667 0.0578497), wk = 0.0031056 k( 257) = ( 0.4375000 0.4375000 0.0338309), wk = 0.0031056 k( 258) = ( 0.4583333 0.4583333 0.0098121), wk = 0.0031056 k( 259) = ( 0.4791667 0.4791667 -0.0142067), wk = 0.0031056 k( 260) = ( 0.5000000 0.5000000 -0.0382255), wk = 0.0031056 k( 261) = ( 0.5000000 0.5000000 -0.0382255), wk = 0.0031056 k( 262) = ( 0.5000000 0.5000000 -0.0476495), wk = 0.0031056 k( 263) = ( 0.5000000 0.5000000 -0.0570734), wk = 0.0031056 k( 264) = ( 0.5000000 0.5000000 -0.0664974), wk = 0.0031056 k( 265) = ( 0.5000000 0.5000000 -0.0759214), wk = 0.0031056 k( 266) = ( 0.5000000 0.5000000 -0.0853453), wk = 0.0031056 k( 267) = ( 0.5000000 0.5000000 -0.0947693), wk = 0.0031056 k( 268) = ( 0.5000000 0.5000000 -0.1041933), wk = 0.0031056 k( 269) = ( 0.5000000 0.5000000 -0.1136172), wk = 0.0031056 k( 270) = ( 0.5000000 0.5000000 -0.1230412), wk = 0.0031056 k( 271) = ( 0.5000000 0.5000000 -0.1324652), wk = 0.0031056 k( 272) = ( 0.5000000 0.5000000 -0.1418892), wk = 0.0031056 k( 273) = ( 0.5000000 0.5000000 -0.1513131), wk = 0.0031056 k( 274) = ( 0.5000000 0.5000000 -0.1607371), wk = 0.0031056 k( 275) = ( 0.5000000 0.5000000 -0.1701611), wk = 0.0031056 k( 276) = ( 0.5000000 0.5000000 -0.1795850), wk = 0.0031056 k( 277) = ( 0.5000000 0.5000000 -0.1890090), wk = 0.0031056 k( 278) = ( 0.5000000 0.5000000 -0.1984330), wk = 0.0031056 k( 279) = ( 0.5000000 0.5000000 -0.2078569), wk = 0.0031056 k( 280) = ( 0.5000000 0.5000000 -0.2172809), wk = 0.0031056 k( 281) = ( 0.5000000 0.5000000 -0.2267049), wk = 0.0031056 k( 282) = ( 0.5000000 0.5000000 -0.2361289), wk = 0.0031056 k( 283) = ( 0.5000000 0.5000000 -0.2455528), wk = 0.0031056 k( 284) = ( 0.5000000 0.5000000 -0.2549768), wk = 0.0031056 k( 285) = ( 0.5000000 0.5000000 -0.2644008), wk = 0.0031056 k( 286) = ( 0.5000000 0.5000000 -0.2738247), wk = 0.0031056 k( 287) = ( 0.5000000 0.5000000 -0.2832487), wk = 0.0031056 k( 288) = ( 0.5000000 0.5000000 -0.2926727), wk = 0.0031056 k( 289) = ( 0.5000000 0.5000000 -0.3020966), wk = 0.0031056 k( 290) = ( 0.5000000 0.5000000 -0.3115206), wk = 0.0031056 k( 291) = ( 0.5000000 0.5000000 -0.3209446), wk = 0.0031056 k( 292) = ( 0.5000000 0.5000000 -0.3303686), wk = 0.0031056 k( 293) = ( 0.5000000 0.5000000 -0.3397925), wk = 0.0031056 k( 294) = ( 0.5000000 0.5000000 -0.3492165), wk = 0.0031056 k( 295) = ( 0.5000000 0.5000000 -0.3586405), wk = 0.0031056 k( 296) = ( 0.5000000 0.5000000 -0.3680644), wk = 0.0031056 k( 297) = ( 0.5000000 0.5000000 -0.3774884), wk = 0.0031056 k( 298) = ( 0.5000000 0.5000000 -0.3869124), wk = 0.0031056 k( 299) = ( 0.5000000 0.5000000 -0.3963363), wk = 0.0031056 k( 300) = ( 0.5000000 0.5000000 -0.4057603), wk = 0.0031056 k( 301) = ( 0.5000000 0.5000000 -0.4151843), wk = 0.0031056 k( 302) = ( 0.5000000 0.5000000 -0.4246082), wk = 0.0031056 k( 303) = ( 0.5000000 0.5000000 -0.4340322), wk = 0.0031056 k( 304) = ( 0.5000000 0.5000000 -0.4434562), wk = 0.0031056 k( 305) = ( 0.5000000 0.5000000 -0.4528802), wk = 0.0031056 k( 306) = ( 0.5000000 0.5000000 -0.4623041), wk = 0.0031056 k( 307) = ( 0.5000000 0.5000000 -0.4717281), wk = 0.0031056 k( 308) = ( 0.5000000 0.5000000 -0.4811521), wk = 0.0031056 k( 309) = ( 0.5000000 0.5000000 -0.4905760), wk = 0.0031056 k( 310) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0031056 k( 311) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0031056 k( 312) = ( 0.0227273 0.0227273 0.4772727), wk = 0.0031056 k( 313) = ( 0.0454546 0.0454546 0.4545455), wk = 0.0031056 k( 314) = ( 0.0681818 0.0681818 0.4318182), wk = 0.0031056 k( 315) = ( 0.0909091 0.0909091 0.4090909), wk = 0.0031056 k( 316) = ( 0.1136364 0.1136364 0.3863636), wk = 0.0031056 k( 317) = ( 0.1363636 0.1363636 0.3636364), wk = 0.0031056 k( 318) = ( 0.1590909 0.1590909 0.3409091), wk = 0.0031056 k( 319) = ( 0.1818182 0.1818182 0.3181818), wk = 0.0031056 k( 320) = ( 0.2045454 0.2045454 0.2954546), wk = 0.0031056 k( 321) = ( 0.2272727 0.2272727 0.2727273), wk = 0.0031056 k( 322) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0031056 Dense grid: 129573 G-vectors FFT dimensions: ( 108, 108, 108) Smooth grid: 34463 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 250, 40) NL pseudopotentials 0.20 Mb ( 125, 104) Each V/rho on FFT grid 0.53 Mb ( 34992) Each G-vector array 0.03 Mb ( 3599) G-vector shells 0.01 Mb ( 1662) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.61 Mb ( 250, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.13 Mb ( 104, 2, 40) The potential is recalculated from file : ./Ba2Hg.save/charge-density.dat Starting wfc are 38 randomized atomic wfcs + 2 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.4 secs Computing kpt #: 2 total cpu time spent up to now is 4.1 secs Computing kpt #: 3 total cpu time spent up to now is 4.8 secs Computing kpt #: 4 total cpu time spent up to now is 5.6 secs Computing kpt #: 5 total cpu time spent up to now is 6.3 secs Computing kpt #: 6 total cpu time spent up to now is 7.0 secs Computing kpt #: 7 total cpu time spent up to now is 7.8 secs Computing kpt #: 8 total cpu time spent up to now is 8.6 secs Computing kpt #: 9 total cpu time spent up to now is 9.4 secs Computing kpt #: 10 total cpu time spent up to now is 10.2 secs Computing kpt #: 11 total cpu time spent up to now is 11.0 secs Computing kpt #: 12 total cpu time spent up to now is 11.8 secs Computing kpt #: 13 total cpu time spent up to now is 12.6 secs Computing kpt #: 14 total cpu time spent up to now is 13.5 secs Computing kpt #: 15 total cpu time spent up to now is 14.4 secs Computing kpt #: 16 total cpu time spent up to now is 15.2 secs Computing kpt #: 17 total cpu time spent up to now is 16.1 secs Computing kpt #: 18 total cpu time spent up to now is 16.9 secs Computing kpt #: 19 total cpu time spent up to now is 17.8 secs Computing kpt #: 20 total cpu time spent up to now is 18.6 secs Computing kpt #: 21 total cpu time spent up to now is 19.4 secs Computing kpt #: 22 total cpu time spent up to now is 20.1 secs Computing kpt #: 23 total cpu time spent up to now is 20.7 secs Computing kpt #: 24 total cpu time spent up to now is 21.4 secs Computing kpt #: 25 total cpu time spent up to now is 22.2 secs Computing kpt #: 26 total cpu time spent up to now is 22.9 secs Computing kpt #: 27 total cpu time spent up to now is 23.7 secs Computing kpt #: 28 total cpu time spent up to now is 24.5 secs Computing kpt #: 29 total cpu time spent up to now is 25.4 secs Computing kpt #: 30 total cpu time spent up to now is 26.2 secs Computing kpt #: 31 total cpu time spent up to now is 27.0 secs Computing kpt #: 32 total cpu time spent up to now is 27.9 secs Computing kpt #: 33 total cpu time spent up to now is 28.7 secs Computing kpt #: 34 total cpu time spent up to now is 29.5 secs Computing kpt #: 35 total cpu time spent up to now is 30.4 secs Computing kpt #: 36 total cpu time spent up to now is 31.2 secs Computing kpt #: 37 total cpu time spent up to now is 32.0 secs Computing kpt #: 38 total cpu time spent up to now is 32.8 secs Computing kpt #: 39 total cpu time spent up to now is 33.5 secs Computing kpt #: 40 total cpu time spent up to now is 34.3 secs Computing kpt #: 41 total cpu time spent up to now is 35.0 secs Computing kpt #: 42 total cpu time spent up to now is 35.8 secs Computing kpt #: 43 total cpu time spent up to now is 36.5 secs Computing kpt #: 44 total cpu time spent up to now is 37.1 secs Computing kpt #: 45 total cpu time spent up to now is 37.7 secs Computing kpt #: 46 total cpu time spent up to now is 38.4 secs Computing kpt #: 47 total cpu time spent up to now is 39.0 secs Computing kpt #: 48 total cpu time spent up to now is 39.7 secs Computing kpt #: 49 total cpu time spent up to now is 40.3 secs Computing kpt #: 50 total cpu time spent up to now is 40.9 secs Computing kpt #: 51 total cpu time spent up to now is 41.5 secs Computing kpt #: 52 total cpu time spent up to now is 42.2 secs Computing kpt #: 53 total cpu time spent up to now is 42.8 secs Computing kpt #: 54 total cpu time spent up to now is 43.4 secs Computing kpt #: 55 total cpu time spent up to now is 44.0 secs Computing kpt #: 56 total cpu time spent up to now is 44.6 secs Computing kpt #: 57 total cpu time spent up to now is 45.2 secs Computing kpt #: 58 total cpu time spent up to now is 45.8 secs Computing kpt #: 59 total cpu time spent up to now is 46.4 secs Computing kpt #: 60 total cpu time spent up to now is 47.1 secs Computing kpt #: 61 total cpu time spent up to now is 47.7 secs Computing kpt #: 62 total cpu time spent up to now is 48.3 secs Computing kpt #: 63 total cpu time spent up to now is 48.9 secs Computing kpt #: 64 total cpu time spent up to now is 49.5 secs Computing kpt #: 65 total cpu time spent up to now is 50.2 secs Computing kpt #: 66 total cpu time spent up to now is 50.8 secs Computing kpt #: 67 total cpu time spent up to now is 51.4 secs Computing kpt #: 68 total cpu time spent up to now is 52.1 secs Computing kpt #: 69 total cpu time spent up to now is 52.7 secs Computing kpt #: 70 total cpu time spent up to now is 53.4 secs Computing kpt #: 71 total cpu time spent up to now is 54.0 secs Computing kpt #: 72 total cpu time spent up to now is 54.7 secs Computing kpt #: 73 total cpu time spent up to now is 55.4 secs Computing kpt #: 74 total cpu time spent up to now is 56.0 secs Computing kpt #: 75 total cpu time spent up to now is 56.8 secs Computing kpt #: 76 total cpu time spent up to now is 57.6 secs Computing kpt #: 77 total cpu time spent up to now is 58.4 secs Computing kpt #: 78 total cpu time spent up to now is 59.1 secs Computing kpt #: 79 total cpu time spent up to now is 60.0 secs Computing kpt #: 80 total cpu time spent up to now is 60.8 secs Computing kpt #: 81 total cpu time spent up to now is 61.7 secs Computing kpt #: 82 total cpu time spent up to now is 62.6 secs Computing kpt #: 83 total cpu time spent up to now is 63.6 secs Computing kpt #: 84 total cpu time spent up to now is 64.5 secs Computing kpt #: 85 total cpu time spent up to now is 65.6 secs Computing kpt #: 86 total cpu time spent up to now is 66.6 secs Computing kpt #: 87 total cpu time spent up to now is 67.5 secs Computing kpt #: 88 total cpu time spent up to now is 68.4 secs Computing kpt #: 89 total cpu time spent up to now is 69.3 secs Computing kpt #: 90 total cpu time spent up to now is 70.2 secs Computing kpt #: 91 total cpu time spent up to now is 71.1 secs Computing kpt #: 92 total cpu time spent up to now is 72.0 secs Computing kpt #: 93 total cpu time spent up to now is 72.8 secs Computing kpt #: 94 total cpu time spent up to now is 73.7 secs Computing kpt #: 95 total cpu time spent up to now is 74.6 secs Computing kpt #: 96 total cpu time spent up to now is 75.5 secs Computing kpt #: 97 total cpu time spent up to now is 76.4 secs Computing kpt #: 98 total cpu time spent up to now is 77.3 secs Computing kpt #: 99 total cpu time spent up to now is 78.2 secs Computing kpt #: 100 total cpu time spent up to now is 79.0 secs Computing kpt #: 101 total cpu time spent up to now is 79.9 secs Computing kpt #: 102 total cpu time spent up to now is 80.7 secs Computing kpt #: 103 total cpu time spent up to now is 81.6 secs Computing kpt #: 104 total cpu time spent up to now is 82.4 secs Computing kpt #: 105 total cpu time spent up to now is 83.3 secs Computing kpt #: 106 total cpu time spent up to now is 84.2 secs Computing kpt #: 107 total cpu time spent up to now is 85.1 secs Computing kpt #: 108 total cpu time spent up to now is 86.0 secs Computing kpt #: 109 total cpu time spent up to now is 86.9 secs Computing kpt #: 110 total cpu time spent up to now is 87.7 secs Computing kpt #: 111 total cpu time spent up to now is 88.6 secs Computing kpt #: 112 total cpu time spent up to now is 89.5 secs Computing kpt #: 113 total cpu time spent up to now is 90.4 secs Computing kpt #: 114 total cpu time spent up to now is 91.3 secs Computing kpt #: 115 total cpu time spent up to now is 92.2 secs Computing kpt #: 116 total cpu time spent up to now is 93.0 secs Computing kpt #: 117 total cpu time spent up to now is 93.9 secs Computing kpt #: 118 total cpu time spent up to now is 94.8 secs Computing kpt #: 119 total cpu time spent up to now is 95.7 secs Computing kpt #: 120 total cpu time spent up to now is 96.6 secs Computing kpt #: 121 total cpu time spent up to now is 97.4 secs Computing kpt #: 122 total cpu time spent up to now is 98.2 secs Computing kpt #: 123 total cpu time spent up to now is 99.0 secs Computing kpt #: 124 total cpu time spent up to now is 99.7 secs Computing kpt #: 125 total cpu time spent up to now is 100.5 secs Computing kpt #: 126 total cpu time spent up to now is 101.1 secs Computing kpt #: 127 total cpu time spent up to now is 101.8 secs Computing kpt #: 128 total cpu time spent up to now is 102.6 secs Computing kpt #: 129 total cpu time spent up to now is 103.3 secs Computing kpt #: 130 total cpu time spent up to now is 104.1 secs Computing kpt #: 131 total cpu time spent up to now is 104.8 secs Computing kpt #: 132 total cpu time spent up to now is 105.5 secs Computing kpt #: 133 total cpu time spent up to now is 106.3 secs Computing kpt #: 134 total cpu time spent up to now is 107.0 secs Computing kpt #: 135 total cpu time spent up to now is 107.7 secs Computing kpt #: 136 total cpu time spent up to now is 108.4 secs Computing kpt #: 137 total cpu time spent up to now is 109.2 secs Computing kpt #: 138 total cpu time spent up to now is 109.9 secs Computing kpt #: 139 total cpu time spent up to now is 110.6 secs Computing kpt #: 140 total cpu time spent up to now is 111.3 secs Computing kpt #: 141 total cpu time spent up to now is 112.1 secs Computing kpt #: 142 total cpu time spent up to now is 112.8 secs Computing kpt #: 143 total cpu time spent up to now is 113.5 secs Computing kpt #: 144 total cpu time spent up to now is 114.3 secs Computing kpt #: 145 total cpu time spent up to now is 115.0 secs Computing kpt #: 146 total cpu time spent up to now is 115.7 secs Computing kpt #: 147 total cpu time spent up to now is 116.5 secs Computing kpt #: 148 total cpu time spent up to now is 117.2 secs Computing kpt #: 149 total cpu time spent up to now is 118.0 secs Computing kpt #: 150 total cpu time spent up to now is 118.8 secs Computing kpt #: 151 total cpu time spent up to now is 119.6 secs Computing kpt #: 152 total cpu time spent up to now is 120.3 secs Computing kpt #: 153 total cpu time spent up to now is 121.1 secs Computing kpt #: 154 total cpu time spent up to now is 121.9 secs Computing kpt #: 155 total cpu time spent up to now is 122.6 secs Computing kpt #: 156 total cpu time spent up to now is 123.4 secs Computing kpt #: 157 total cpu time spent up to now is 124.1 secs Computing kpt #: 158 total cpu time spent up to now is 124.9 secs Computing kpt #: 159 total cpu time spent up to now is 125.6 secs Computing kpt #: 160 total cpu time spent up to now is 126.3 secs Computing kpt #: 161 total cpu time spent up to now is 127.0 secs Computing kpt #: 162 total cpu time spent up to now is 127.8 secs Computing kpt #: 163 total cpu time spent up to now is 128.5 secs Computing kpt #: 164 total cpu time spent up to now is 129.3 secs Computing kpt #: 165 total cpu time spent up to now is 130.1 secs Computing kpt #: 166 total cpu time spent up to now is 130.8 secs Computing kpt #: 167 total cpu time spent up to now is 131.6 secs Computing kpt #: 168 total cpu time spent up to now is 132.4 secs Computing kpt #: 169 total cpu time spent up to now is 133.2 secs Computing kpt #: 170 total cpu time spent up to now is 134.0 secs Computing kpt #: 171 total cpu time spent up to now is 134.8 secs Computing kpt #: 172 total cpu time spent up to now is 135.6 secs Computing kpt #: 173 total cpu time spent up to now is 136.5 secs Computing kpt #: 174 total cpu time spent up to now is 137.3 secs Computing kpt #: 175 total cpu time spent up to now is 138.1 secs Computing kpt #: 176 total cpu time spent up to now is 138.9 secs Computing kpt #: 177 total cpu time spent up to now is 139.7 secs Computing kpt #: 178 total cpu time spent up to now is 140.5 secs Computing kpt #: 179 total cpu time spent up to now is 141.4 secs Computing kpt #: 180 total cpu time spent up to now is 142.3 secs Computing kpt #: 181 total cpu time spent up to now is 143.1 secs Computing kpt #: 182 total cpu time spent up to now is 143.9 secs Computing kpt #: 183 total cpu time spent up to now is 144.8 secs Computing kpt #: 184 total cpu time spent up to now is 145.6 secs Computing kpt #: 185 total cpu time spent up to now is 146.4 secs Computing kpt #: 186 total cpu time spent up to now is 147.3 secs Computing kpt #: 187 total cpu time spent up to now is 148.1 secs Computing kpt #: 188 total cpu time spent up to now is 149.0 secs Computing kpt #: 189 total cpu time spent up to now is 149.9 secs Computing kpt #: 190 total cpu time spent up to now is 150.8 secs Computing kpt #: 191 total cpu time spent up to now is 151.7 secs Computing kpt #: 192 total cpu time spent up to now is 152.5 secs Computing kpt #: 193 total cpu time spent up to now is 153.4 secs Computing kpt #: 194 total cpu time spent up to now is 154.2 secs Computing kpt #: 195 total cpu time spent up to now is 155.1 secs Computing kpt #: 196 total cpu time spent up to now is 156.0 secs Computing kpt #: 197 total cpu time spent up to now is 156.9 secs Computing kpt #: 198 total cpu time spent up to now is 157.8 secs Computing kpt #: 199 total cpu time spent up to now is 158.7 secs Computing kpt #: 200 total cpu time spent up to now is 159.6 secs Computing kpt #: 201 total cpu time spent up to now is 160.4 secs Computing kpt #: 202 total cpu time spent up to now is 161.3 secs Computing kpt #: 203 total cpu time spent up to now is 162.2 secs Computing kpt #: 204 total cpu time spent up to now is 163.0 secs Computing kpt #: 205 total cpu time spent up to now is 163.8 secs Computing kpt #: 206 total cpu time spent up to now is 164.7 secs Computing kpt #: 207 total cpu time spent up to now is 165.5 secs Computing kpt #: 208 total cpu time spent up to now is 166.3 secs Computing kpt #: 209 total cpu time spent up to now is 167.0 secs Computing kpt #: 210 total cpu time spent up to now is 167.9 secs Computing kpt #: 211 total cpu time spent up to now is 168.8 secs Computing kpt #: 212 total cpu time spent up to now is 169.6 secs Computing kpt #: 213 total cpu time spent up to now is 170.5 secs Computing kpt #: 214 total cpu time spent up to now is 171.4 secs Computing kpt #: 215 total cpu time spent up to now is 172.3 secs Computing kpt #: 216 total cpu time spent up to now is 173.2 secs Computing kpt #: 217 total cpu time spent up to now is 174.0 secs Computing kpt #: 218 total cpu time spent up to now is 174.9 secs Computing kpt #: 219 total cpu time spent up to now is 175.8 secs Computing kpt #: 220 total cpu time spent up to now is 176.7 secs Computing kpt #: 221 total cpu time spent up to now is 177.5 secs Computing kpt #: 222 total cpu time spent up to now is 178.4 secs Computing kpt #: 223 total cpu time spent up to now is 179.3 secs Computing kpt #: 224 total cpu time spent up to now is 180.2 secs Computing kpt #: 225 total cpu time spent up to now is 181.1 secs Computing kpt #: 226 total cpu time spent up to now is 182.0 secs Computing kpt #: 227 total cpu time spent up to now is 182.9 secs Computing kpt #: 228 total cpu time spent up to now is 183.8 secs Computing kpt #: 229 total cpu time spent up to now is 184.7 secs Computing kpt #: 230 total cpu time spent up to now is 185.6 secs Computing kpt #: 231 total cpu time spent up to now is 186.5 secs Computing kpt #: 232 total cpu time spent up to now is 187.6 secs Computing kpt #: 233 total cpu time spent up to now is 188.6 secs Computing kpt #: 234 total cpu time spent up to now is 189.6 secs Computing kpt #: 235 total cpu time spent up to now is 190.5 secs Computing kpt #: 236 total cpu time spent up to now is 191.3 secs Computing kpt #: 237 total cpu time spent up to now is 192.1 secs Computing kpt #: 238 total cpu time spent up to now is 192.9 secs Computing kpt #: 239 total cpu time spent up to now is 193.7 secs Computing kpt #: 240 total cpu time spent up to now is 194.5 secs Computing kpt #: 241 total cpu time spent up to now is 195.2 secs Computing kpt #: 242 total cpu time spent up to now is 196.0 secs Computing kpt #: 243 total cpu time spent up to now is 196.8 secs Computing kpt #: 244 total cpu time spent up to now is 197.6 secs Computing kpt #: 245 total cpu time spent up to now is 198.3 secs Computing kpt #: 246 total cpu time spent up to now is 199.1 secs Computing kpt #: 247 total cpu time spent up to now is 199.8 secs Computing kpt #: 248 total cpu time spent up to now is 200.6 secs Computing kpt #: 249 total cpu time spent up to now is 201.3 secs Computing kpt #: 250 total cpu time spent up to now is 202.1 secs Computing kpt #: 251 total cpu time spent up to now is 202.8 secs Computing kpt #: 252 total cpu time spent up to now is 203.6 secs Computing kpt #: 253 total cpu time spent up to now is 204.3 secs Computing kpt #: 254 total cpu time spent up to now is 205.0 secs Computing kpt #: 255 total cpu time spent up to now is 205.7 secs Computing kpt #: 256 total cpu time spent up to now is 206.5 secs Computing kpt #: 257 total cpu time spent up to now is 207.2 secs Computing kpt #: 258 total cpu time spent up to now is 207.9 secs Computing kpt #: 259 total cpu time spent up to now is 208.5 secs Computing kpt #: 260 total cpu time spent up to now is 209.1 secs Computing kpt #: 261 total cpu time spent up to now is 209.8 secs Computing kpt #: 262 total cpu time spent up to now is 210.5 secs Computing kpt #: 263 total cpu time spent up to now is 211.5 secs Computing kpt #: 264 total cpu time spent up to now is 212.3 secs Computing kpt #: 265 total cpu time spent up to now is 212.9 secs Computing kpt #: 266 total cpu time spent up to now is 213.5 secs Computing kpt #: 267 total cpu time spent up to now is 214.2 secs Computing kpt #: 268 total cpu time spent up to now is 214.8 secs Computing kpt #: 269 total cpu time spent up to now is 215.5 secs Computing kpt #: 270 total cpu time spent up to now is 216.1 secs Computing kpt #: 271 total cpu time spent up to now is 216.8 secs Computing kpt #: 272 total cpu time spent up to now is 217.5 secs Computing kpt #: 273 total cpu time spent up to now is 218.2 secs Computing kpt #: 274 total cpu time spent up to now is 218.9 secs Computing kpt #: 275 total cpu time spent up to now is 219.6 secs Computing kpt #: 276 total cpu time spent up to now is 220.3 secs Computing kpt #: 277 total cpu time spent up to now is 221.1 secs Computing kpt #: 278 total cpu time spent up to now is 221.8 secs Computing kpt #: 279 total cpu time spent up to now is 222.5 secs Computing kpt #: 280 total cpu time spent up to now is 223.2 secs Computing kpt #: 281 total cpu time spent up to now is 224.0 secs Computing kpt #: 282 total cpu time spent up to now is 224.8 secs Computing kpt #: 283 total cpu time spent up to now is 225.4 secs Computing kpt #: 284 total cpu time spent up to now is 226.1 secs Computing kpt #: 285 total cpu time spent up to now is 226.8 secs Computing kpt #: 286 total cpu time spent up to now is 227.6 secs Computing kpt #: 287 total cpu time spent up to now is 228.4 secs Computing kpt #: 288 total cpu time spent up to now is 229.2 secs Computing kpt #: 289 total cpu time spent up to now is 230.0 secs Computing kpt #: 290 total cpu time spent up to now is 230.8 secs Computing kpt #: 291 total cpu time spent up to now is 231.6 secs Computing kpt #: 292 total cpu time spent up to now is 232.4 secs Computing kpt #: 293 total cpu time spent up to now is 233.2 secs Computing kpt #: 294 total cpu time spent up to now is 234.2 secs Computing kpt #: 295 total cpu time spent up to now is 235.3 secs Computing kpt #: 296 total cpu time spent up to now is 236.2 secs Computing kpt #: 297 total cpu time spent up to now is 237.1 secs Computing kpt #: 298 total cpu time spent up to now is 238.0 secs Computing kpt #: 299 total cpu time spent up to now is 238.8 secs Computing kpt #: 300 total cpu time spent up to now is 239.6 secs Computing kpt #: 301 total cpu time spent up to now is 240.4 secs Computing kpt #: 302 total cpu time spent up to now is 241.2 secs Computing kpt #: 303 total cpu time spent up to now is 242.0 secs Computing kpt #: 304 total cpu time spent up to now is 242.8 secs Computing kpt #: 305 total cpu time spent up to now is 243.5 secs Computing kpt #: 306 total cpu time spent up to now is 244.3 secs Computing kpt #: 307 total cpu time spent up to now is 245.1 secs Computing kpt #: 308 total cpu time spent up to now is 245.8 secs Computing kpt #: 309 total cpu time spent up to now is 246.6 secs Computing kpt #: 310 total cpu time spent up to now is 247.3 secs Computing kpt #: 311 total cpu time spent up to now is 247.9 secs Computing kpt #: 312 total cpu time spent up to now is 248.6 secs Computing kpt #: 313 total cpu time spent up to now is 249.2 secs Computing kpt #: 314 total cpu time spent up to now is 249.8 secs Computing kpt #: 315 total cpu time spent up to now is 250.4 secs Computing kpt #: 316 total cpu time spent up to now is 251.1 secs Computing kpt #: 317 total cpu time spent up to now is 251.8 secs Computing kpt #: 318 total cpu time spent up to now is 252.6 secs Computing kpt #: 319 total cpu time spent up to now is 253.3 secs Computing kpt #: 320 total cpu time spent up to now is 254.1 secs Computing kpt #: 321 total cpu time spent up to now is 254.8 secs Computing kpt #: 322 total cpu time spent up to now is 255.6 secs ethr = 3.13E-08, avg # of iterations = 27.3 total cpu time spent up to now is 255.6 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4265 PWs) bands (ev): -20.8773 -20.8773 -20.8321 -20.8321 -7.5029 -7.5029 -7.3240 -7.3240 -5.6383 -5.6383 -5.2557 -5.2557 -5.2481 -5.2481 -5.2346 -5.2346 -0.3221 -0.3221 -0.2675 -0.2675 1.4314 1.4314 1.5051 1.5051 1.5753 1.5753 2.3202 2.3202 6.3592 6.3592 7.1683 7.1683 8.3294 8.3294 8.7490 8.7490 9.1534 9.1534 9.5734 9.5734 k = 0.0000 0.0000 0.0259 ( 4265 PWs) bands (ev): -20.8773 -20.8773 -20.8320 -20.8320 -7.5030 -7.5030 -7.3242 -7.3242 -5.6383 -5.6383 -5.2562 -5.2562 -5.2486 -5.2486 -5.2347 -5.2347 -0.3220 -0.3220 -0.2675 -0.2675 1.4315 1.4315 1.5052 1.5052 1.5752 1.5752 2.3219 2.3219 6.3619 6.3619 7.1668 7.1668 8.3310 8.3310 8.7484 8.7484 9.1535 9.1535 9.5757 9.5757 k = 0.0000 0.0000 0.0518 ( 4273 PWs) bands (ev): -20.8771 -20.8771 -20.8319 -20.8319 -7.5031 -7.5031 -7.3249 -7.3249 -5.6384 -5.6384 -5.2575 -5.2575 -5.2502 -5.2502 -5.2350 -5.2350 -0.3218 -0.3218 -0.2676 -0.2676 1.4320 1.4320 1.5053 1.5053 1.5747 1.5747 2.3269 2.3269 6.3701 6.3701 7.1621 7.1621 8.3360 8.3360 8.7466 8.7466 9.1536 9.1536 9.5822 9.5822 k = 0.0000 0.0000 0.0777 ( 4279 PWs) bands (ev): -20.8768 -20.8768 -20.8317 -20.8317 -7.5034 -7.5034 -7.3260 -7.3260 -5.6385 -5.6385 -5.2598 -5.2598 -5.2528 -5.2528 -5.2354 -5.2354 -0.3214 -0.3214 -0.2678 -0.2678 1.4327 1.4327 1.5056 1.5056 1.5739 1.5739 2.3352 2.3352 6.3838 6.3838 7.1546 7.1546 8.3442 8.3442 8.7436 8.7436 9.1540 9.1540 9.5925 9.5925 k = 0.0000 0.0000 0.1036 ( 4281 PWs) bands (ev): -20.8764 -20.8764 -20.8314 -20.8314 -7.5039 -7.5039 -7.3276 -7.3276 -5.6386 -5.6386 -5.2629 -5.2629 -5.2563 -5.2563 -5.2361 -5.2361 -0.3208 -0.3208 -0.2680 -0.2680 1.4337 1.4337 1.5060 1.5060 1.5729 1.5729 2.3468 2.3468 6.4027 6.4027 7.1445 7.1445 8.3557 8.3557 8.7391 8.7391 9.1552 9.1552 9.6055 9.6055 k = 0.0000 0.0000 0.1295 ( 4281 PWs) bands (ev): -20.8759 -20.8759 -20.8310 -20.8310 -7.5044 -7.5044 -7.3296 -7.3296 -5.6387 -5.6387 -5.2668 -5.2668 -5.2609 -5.2609 -5.2371 -5.2371 -0.3200 -0.3200 -0.2682 -0.2682 1.4350 1.4350 1.5064 1.5064 1.5715 1.5715 2.3616 2.3616 6.4269 6.4269 7.1322 7.1322 8.3703 8.3703 8.7330 8.7330 9.1574 9.1574 9.6204 9.6204 k = 0.0000 0.0000 0.1554 ( 4289 PWs) bands (ev): -20.8752 -20.8752 -20.8305 -20.8305 -7.5051 -7.5051 -7.3320 -7.3320 -5.6388 -5.6388 -5.2715 -5.2715 -5.2664 -5.2664 -5.2383 -5.2383 -0.3192 -0.3192 -0.2685 -0.2685 1.4366 1.4366 1.5070 1.5070 1.5699 1.5699 2.3795 2.3795 6.4562 6.4562 7.1181 7.1181 8.3880 8.3880 8.7251 8.7251 9.1609 9.1609 9.6361 9.6361 k = 0.0000 0.0000 0.1813 ( 4297 PWs) bands (ev): -20.8745 -20.8745 -20.8299 -20.8299 -7.5058 -7.5058 -7.3348 -7.3348 -5.6390 -5.6390 -5.2770 -5.2770 -5.2726 -5.2726 -5.2398 -5.2398 -0.3182 -0.3182 -0.2688 -0.2688 1.4384 1.4384 1.5076 1.5076 1.5681 1.5681 2.4004 2.4004 6.4904 6.4904 7.1028 7.1028 8.4087 8.4087 8.7151 8.7151 9.1659 9.1659 9.6521 9.6521 k = 0.0000 0.0000 0.2072 ( 4301 PWs) bands (ev): -20.8736 -20.8736 -20.8293 -20.8293 -7.5067 -7.5067 -7.3380 -7.3380 -5.6392 -5.6392 -5.2834 -5.2834 -5.2795 -5.2795 -5.2416 -5.2416 -0.3170 -0.3170 -0.2691 -0.2691 1.4406 1.4406 1.5083 1.5083 1.5660 1.5660 2.4242 2.4242 6.5292 6.5292 7.0870 7.0870 8.4322 8.4322 8.7028 8.7028 9.1725 9.1725 9.6680 9.6680 k = 0.0000 0.0000 0.2331 ( 4291 PWs) bands (ev): -20.8726 -20.8726 -20.8286 -20.8286 -7.5078 -7.5078 -7.3416 -7.3416 -5.6393 -5.6393 -5.2909 -5.2909 -5.2868 -5.2868 -5.2438 -5.2438 -0.3158 -0.3158 -0.2693 -0.2693 1.4430 1.4430 1.5090 1.5090 1.5637 1.5637 2.4507 2.4507 6.5723 6.5723 7.0711 7.0711 8.4584 8.4584 8.6879 8.6879 9.1808 9.1808 9.6835 9.6835 k = 0.0000 0.0000 0.2591 ( 4293 PWs) bands (ev): -20.8716 -20.8716 -20.8278 -20.8278 -7.5090 -7.5090 -7.3456 -7.3456 -5.6395 -5.6395 -5.2995 -5.2995 -5.2944 -5.2944 -5.2461 -5.2461 -0.3145 -0.3145 -0.2696 -0.2696 1.4458 1.4458 1.5098 1.5098 1.5613 1.5613 2.4798 2.4798 6.6193 6.6193 7.0558 7.0558 8.4871 8.4871 8.6702 8.6702 9.1905 9.1905 9.6987 9.6987 k = 0.0000 0.0000 0.2850 ( 4293 PWs) bands (ev): -20.8704 -20.8704 -20.8269 -20.8269 -7.5103 -7.5103 -7.3499 -7.3499 -5.6397 -5.6397 -5.3090 -5.3090 -5.3022 -5.3022 -5.2488 -5.2488 -0.3131 -0.3131 -0.2697 -0.2697 1.4488 1.4488 1.5106 1.5106 1.5588 1.5588 2.5114 2.5114 6.6698 6.6698 7.0419 7.0419 8.5180 8.5180 8.6495 8.6495 9.2015 9.2015 9.7138 9.7138 k = 0.0000 0.0000 0.3109 ( 4297 PWs) bands (ev): -20.8691 -20.8691 -20.8259 -20.8259 -7.5117 -7.5117 -7.3545 -7.3545 -5.6399 -5.6399 -5.3193 -5.3193 -5.3105 -5.3105 -5.2516 -5.2516 -0.3117 -0.3117 -0.2698 -0.2698 1.4521 1.4521 1.5113 1.5113 1.5563 1.5563 2.5451 2.5451 6.7229 6.7229 7.0304 7.0304 8.5509 8.5509 8.6257 8.6257 9.2134 9.2134 9.7285 9.7285 k = 0.0000 0.0000 0.3368 ( 4297 PWs) bands (ev): -20.8678 -20.8678 -20.8249 -20.8249 -7.5133 -7.5133 -7.3595 -7.3595 -5.6401 -5.6401 -5.3303 -5.3303 -5.3193 -5.3193 -5.2547 -5.2547 -0.3103 -0.3103 -0.2699 -0.2699 1.4557 1.4557 1.5120 1.5120 1.5538 1.5538 2.5808 2.5808 6.7774 6.7774 7.0224 7.0224 8.5852 8.5852 8.5992 8.5992 9.2255 9.2255 9.7423 9.7423 k = 0.0000 0.0000 0.3627 ( 4297 PWs) bands (ev): -20.8663 -20.8663 -20.8238 -20.8238 -7.5150 -7.5150 -7.3647 -7.3647 -5.6403 -5.6403 -5.3419 -5.3419 -5.3284 -5.3284 -5.2580 -5.2580 -0.3088 -0.3088 -0.2698 -0.2698 1.4596 1.4596 1.5125 1.5125 1.5514 1.5514 2.6184 2.6184 6.8310 6.8310 7.0203 7.0203 8.5684 8.5684 8.6218 8.6218 9.2371 9.2371 9.7541 9.7541 k = 0.0000 0.0000 0.3886 ( 4297 PWs) bands (ev): -20.8648 -20.8648 -20.8227 -20.8227 -7.5168 -7.5168 -7.3702 -7.3702 -5.6405 -5.6405 -5.3539 -5.3539 -5.3380 -5.3380 -5.2615 -5.2615 -0.3073 -0.3073 -0.2695 -0.2695 1.4638 1.4638 1.5129 1.5129 1.5491 1.5491 2.6575 2.6575 6.8792 6.8792 7.0284 7.0284 8.5354 8.5354 8.6587 8.6587 9.2469 9.2469 9.7612 9.7612 k = 0.0000 0.0000 0.4145 ( 4302 PWs) bands (ev): -20.8632 -20.8632 -20.8215 -20.8215 -7.5188 -7.5188 -7.3760 -7.3760 -5.6406 -5.6406 -5.3664 -5.3664 -5.3479 -5.3479 -5.2652 -5.2652 -0.3059 -0.3059 -0.2691 -0.2691 1.4682 1.4682 1.5130 1.5130 1.5472 1.5472 2.6979 2.6979 6.9152 6.9152 7.0535 7.0535 8.4996 8.4996 8.6960 8.6960 9.2529 9.2529 9.7603 9.7603 k = 0.0000 0.0000 0.4404 ( 4304 PWs) bands (ev): -20.8616 -20.8616 -20.8203 -20.8203 -7.5209 -7.5209 -7.3819 -7.3819 -5.6408 -5.6408 -5.3792 -5.3792 -5.3582 -5.3582 -5.2689 -5.2689 -0.3044 -0.3044 -0.2686 -0.2686 1.4730 1.4730 1.5127 1.5127 1.5456 1.5456 2.7393 2.7393 6.9368 6.9368 7.0970 7.0970 8.4611 8.4611 8.7333 8.7333 9.2523 9.2523 9.7484 9.7484 k = 0.0000 0.0000 0.4663 ( 4300 PWs) bands (ev): -20.8599 -20.8599 -20.8190 -20.8190 -7.5231 -7.5231 -7.3881 -7.3881 -5.6409 -5.6409 -5.3923 -5.3923 -5.3689 -5.3689 -5.2728 -5.2728 -0.3030 -0.3030 -0.2679 -0.2679 1.4780 1.4780 1.5121 1.5121 1.5445 1.5445 2.7817 2.7817 6.9507 6.9507 7.1520 7.1520 8.4204 8.4204 8.7699 8.7699 9.2412 9.2412 9.7279 9.7279 k = 0.0000 0.0000 0.4922 ( 4298 PWs) bands (ev): -20.8581 -20.8581 -20.8176 -20.8176 -7.5255 -7.5255 -7.3944 -7.3944 -5.6411 -5.6411 -5.4057 -5.4057 -5.3797 -5.3797 -5.2768 -5.2768 -0.3015 -0.3015 -0.2671 -0.2671 1.4832 1.4832 1.5110 1.5110 1.5439 1.5439 2.8246 2.8246 6.9630 6.9630 7.2116 7.2116 8.3777 8.3777 8.8051 8.8051 9.2152 9.2152 9.7061 9.7061 k = 0.0000 0.0000 0.5181 ( 4310 PWs) bands (ev): -20.8563 -20.8563 -20.8162 -20.8162 -7.5280 -7.5280 -7.4009 -7.4009 -5.6412 -5.6412 -5.4191 -5.4191 -5.3909 -5.3909 -5.2808 -5.2808 -0.3001 -0.3001 -0.2661 -0.2661 1.4887 1.4887 1.5096 1.5096 1.5438 1.5438 2.8679 2.8679 6.9767 6.9767 7.2717 7.2717 8.3335 8.3335 8.8380 8.8380 9.1715 9.1715 9.6908 9.6908 k = 0.0000 0.0000 0.5440 ( 4316 PWs) bands (ev): -20.8544 -20.8544 -20.8148 -20.8148 -7.5306 -7.5306 -7.4074 -7.4074 -5.6413 -5.6413 -5.4327 -5.4327 -5.4022 -5.4022 -5.2849 -5.2849 -0.2987 -0.2987 -0.2650 -0.2650 1.4941 1.4941 1.5081 1.5081 1.5442 1.5442 2.9113 2.9113 6.9934 6.9934 7.3300 7.3300 8.2882 8.2882 8.8676 8.8676 9.1108 9.1108 9.6860 9.6860 k = 0.0000 0.0000 0.5699 ( 4312 PWs) bands (ev): -20.8525 -20.8525 -20.8134 -20.8134 -7.5333 -7.5333 -7.4141 -7.4141 -5.6414 -5.6414 -5.4463 -5.4463 -5.4137 -5.4137 -5.2890 -5.2890 -0.2972 -0.2972 -0.2638 -0.2638 1.4990 1.4990 1.5072 1.5072 1.5449 1.5449 2.9547 2.9547 7.0137 7.0137 7.3844 7.3844 8.2422 8.2422 8.8918 8.8918 9.0376 9.0376 9.6913 9.6913 k = 0.0000 0.0000 0.5958 ( 4312 PWs) bands (ev): -20.8506 -20.8506 -20.8119 -20.8119 -7.5362 -7.5362 -7.4208 -7.4208 -5.6415 -5.6415 -5.4598 -5.4598 -5.4252 -5.4252 -5.2932 -5.2932 -0.2958 -0.2958 -0.2625 -0.2625 1.5007 1.5007 1.5095 1.5095 1.5458 1.5458 2.9978 2.9978 7.0380 7.0380 7.4332 7.4332 8.1962 8.1962 8.8989 8.8989 8.9673 8.9673 9.7046 9.7046 k = 0.0000 0.0000 0.6217 ( 4316 PWs) bands (ev): -20.8487 -20.8487 -20.8105 -20.8105 -7.5391 -7.5391 -7.4275 -7.4275 -5.6416 -5.6416 -5.4733 -5.4733 -5.4369 -5.4369 -5.2973 -5.2973 -0.2942 -0.2942 -0.2610 -0.2610 1.4993 1.4993 1.5151 1.5151 1.5470 1.5470 3.0404 3.0404 7.0665 7.0665 7.4744 7.4744 8.1506 8.1506 8.8392 8.8392 8.9526 8.9526 9.7233 9.7233 k = 0.0000 0.0000 0.6476 ( 4318 PWs) bands (ev): -20.8467 -20.8467 -20.8090 -20.8090 -7.5421 -7.5421 -7.4343 -7.4343 -5.6417 -5.6417 -5.4867 -5.4867 -5.4485 -5.4485 -5.3014 -5.3014 -0.2926 -0.2926 -0.2596 -0.2596 1.4972 1.4972 1.5215 1.5215 1.5484 1.5484 3.0824 3.0824 7.0992 7.0992 7.5066 7.5066 8.1060 8.1060 8.7475 8.7475 8.9616 8.9616 9.7456 9.7456 k = 0.0000 0.0000 0.6735 ( 4314 PWs) bands (ev): -20.8447 -20.8447 -20.8075 -20.8075 -7.5452 -7.5452 -7.4410 -7.4410 -5.6419 -5.6419 -5.4998 -5.4998 -5.4602 -5.4602 -5.3054 -5.3054 -0.2909 -0.2909 -0.2581 -0.2581 1.4949 1.4949 1.5282 1.5282 1.5498 1.5498 3.1237 3.1237 7.1362 7.1362 7.5281 7.5281 8.0629 8.0629 8.6509 8.6509 8.9692 8.9692 9.7699 9.7699 k = 0.0000 0.0000 0.6994 ( 4314 PWs) bands (ev): -20.8428 -20.8428 -20.8060 -20.8060 -7.5484 -7.5484 -7.4477 -7.4477 -5.6421 -5.6421 -5.5127 -5.5127 -5.4718 -5.4718 -5.3094 -5.3094 -0.2891 -0.2891 -0.2565 -0.2565 1.4926 1.4926 1.5352 1.5352 1.5514 1.5514 3.1641 3.1641 7.1772 7.1772 7.5381 7.5381 8.0216 8.0216 8.5536 8.5536 8.9728 8.9728 9.7951 9.7951 k = 0.0000 0.0000 0.7253 ( 4312 PWs) bands (ev): -20.8408 -20.8408 -20.8044 -20.8044 -7.5516 -7.5516 -7.4543 -7.4543 -5.6423 -5.6423 -5.5253 -5.5253 -5.4832 -5.4832 -5.3134 -5.3134 -0.2873 -0.2873 -0.2549 -0.2549 1.4904 1.4904 1.5424 1.5424 1.5529 1.5529 3.2035 3.2035 7.2219 7.2219 7.5361 7.5361 7.9820 7.9820 8.4575 8.4575 8.9722 8.9722 9.8203 9.8203 k = 0.0000 0.0000 0.7512 ( 4312 PWs) bands (ev): -20.8388 -20.8388 -20.8030 -20.8030 -7.5549 -7.5549 -7.4609 -7.4609 -5.6426 -5.6426 -5.5376 -5.5376 -5.4945 -5.4945 -5.3172 -5.3172 -0.2853 -0.2853 -0.2534 -0.2534 1.4883 1.4883 1.5497 1.5497 1.5545 1.5545 3.2418 3.2418 7.2699 7.2699 7.5227 7.5227 7.9438 7.9438 8.3640 8.3640 8.9676 8.9676 9.8447 9.8447 k = 0.0000 0.0000 0.7772 ( 4306 PWs) bands (ev): -20.8369 -20.8369 -20.8015 -20.8015 -7.5581 -7.5581 -7.4673 -7.4673 -5.6430 -5.6430 -5.5495 -5.5495 -5.5057 -5.5057 -5.3210 -5.3210 -0.2832 -0.2832 -0.2518 -0.2518 1.4862 1.4862 1.5561 1.5561 1.5571 1.5571 3.2790 3.2790 7.3204 7.3204 7.4992 7.4992 7.9061 7.9061 8.2743 8.2743 8.9594 8.9594 9.8674 9.8674 k = 0.0000 0.0000 0.8031 ( 4302 PWs) bands (ev): -20.8350 -20.8350 -20.8000 -20.8000 -7.5614 -7.5614 -7.4736 -7.4736 -5.6435 -5.6435 -5.5609 -5.5609 -5.5165 -5.5165 -5.3247 -5.3247 -0.2811 -0.2811 -0.2503 -0.2503 1.4843 1.4843 1.5576 1.5576 1.5645 1.5645 3.3150 3.3150 7.3721 7.3721 7.4672 7.4672 7.8686 7.8686 8.1898 8.1898 8.9483 8.9483 9.8872 9.8872 k = 0.0000 0.0000 0.8290 ( 4298 PWs) bands (ev): -20.8331 -20.8331 -20.7986 -20.7986 -7.5647 -7.5647 -7.4797 -7.4797 -5.6442 -5.6442 -5.5719 -5.5719 -5.5271 -5.5271 -5.3282 -5.3282 -0.2789 -0.2789 -0.2487 -0.2487 1.4826 1.4826 1.5591 1.5591 1.5720 1.5720 3.3497 3.3497 7.4187 7.4187 7.4330 7.4330 7.8307 7.8307 8.1122 8.1122 8.9347 8.9347 9.9030 9.9030 k = 0.0000 0.0000 0.8549 ( 4294 PWs) bands (ev): -20.8313 -20.8313 -20.7972 -20.7972 -7.5680 -7.5680 -7.4856 -7.4856 -5.6450 -5.6450 -5.5824 -5.5824 -5.5374 -5.5374 -5.3316 -5.3316 -0.2766 -0.2766 -0.2472 -0.2472 1.4809 1.4809 1.5606 1.5606 1.5795 1.5795 3.3833 3.3833 7.3831 7.3831 7.4717 7.4717 7.7932 7.7932 8.0443 8.0443 8.9191 8.9191 9.9136 9.9136 k = 0.0000 0.0000 0.8808 ( 4300 PWs) bands (ev): -20.8295 -20.8295 -20.7958 -20.7958 -7.5712 -7.5712 -7.4914 -7.4914 -5.6461 -5.6461 -5.5923 -5.5923 -5.5473 -5.5473 -5.3349 -5.3349 -0.2742 -0.2742 -0.2457 -0.2457 1.4794 1.4794 1.5620 1.5620 1.5869 1.5869 3.4156 3.4156 7.3356 7.3356 7.5081 7.5081 7.7573 7.7573 7.9909 7.9909 8.9022 8.9022 9.9179 9.9179 k = 0.0000 0.0000 0.9067 ( 4304 PWs) bands (ev): -20.8278 -20.8278 -20.7944 -20.7944 -7.5744 -7.5744 -7.4969 -7.4969 -5.6475 -5.6475 -5.6015 -5.6015 -5.5567 -5.5567 -5.3381 -5.3381 -0.2719 -0.2719 -0.2443 -0.2443 1.4781 1.4781 1.5633 1.5633 1.5943 1.5943 3.4467 3.4467 7.2854 7.2854 7.5252 7.5252 7.7242 7.7242 7.9601 7.9601 8.8843 8.8843 9.9152 9.9152 k = 0.0000 0.0000 0.9326 ( 4300 PWs) bands (ev): -20.8261 -20.8261 -20.7931 -20.7931 -7.5776 -7.5776 -7.5023 -7.5023 -5.6493 -5.6493 -5.6099 -5.6099 -5.5657 -5.5657 -5.3411 -5.3411 -0.2695 -0.2695 -0.2428 -0.2428 1.4768 1.4768 1.5646 1.5646 1.6015 1.6015 3.4765 3.4765 7.2335 7.2335 7.5172 7.5172 7.6915 7.6915 7.9600 7.9600 8.8658 8.8658 9.9051 9.9051 k = 0.0000 0.0000 0.9585 ( 4284 PWs) bands (ev): -20.8245 -20.8245 -20.7919 -20.7919 -7.5806 -7.5806 -7.5074 -7.5074 -5.6517 -5.6517 -5.6175 -5.6175 -5.5741 -5.5741 -5.3439 -5.3439 -0.2672 -0.2672 -0.2414 -0.2414 1.4757 1.4757 1.5658 1.5658 1.6086 1.6086 3.5050 3.5050 7.1809 7.1809 7.4883 7.4883 7.6556 7.6556 7.9900 7.9900 8.8471 8.8471 9.8879 9.8879 k = 0.0000 0.0000 0.9844 ( 4290 PWs) bands (ev): -20.8229 -20.8229 -20.7907 -20.7907 -7.5836 -7.5836 -7.5122 -7.5122 -5.6546 -5.6546 -5.6241 -5.6241 -5.5819 -5.5819 -5.3466 -5.3466 -0.2649 -0.2649 -0.2400 -0.2400 1.4747 1.4747 1.5669 1.5669 1.6155 1.6155 3.5322 3.5322 7.1283 7.1283 7.4476 7.4476 7.6165 7.6165 8.0411 8.0411 8.8285 8.8285 9.8644 9.8644 k = 0.0000 0.0000 1.0103 ( 4286 PWs) bands (ev): -20.8214 -20.8214 -20.7896 -20.7896 -7.5864 -7.5864 -7.5168 -7.5168 -5.6583 -5.6583 -5.6299 -5.6299 -5.5890 -5.5890 -5.3491 -5.3491 -0.2626 -0.2626 -0.2386 -0.2386 1.4739 1.4739 1.5679 1.5679 1.6222 1.6222 3.5582 3.5582 7.0763 7.0763 7.4015 7.4015 7.5767 7.5767 8.1044 8.1044 8.8102 8.8102 9.8356 9.8356 k = 0.0000 0.0000 1.0362 ( 4286 PWs) bands (ev): -20.8200 -20.8200 -20.7885 -20.7885 -7.5891 -7.5891 -7.5211 -7.5211 -5.6625 -5.6625 -5.6348 -5.6348 -5.5953 -5.5953 -5.3515 -5.3515 -0.2605 -0.2605 -0.2372 -0.2372 1.4731 1.4731 1.5689 1.5689 1.6286 1.6286 3.5828 3.5828 7.0255 7.0255 7.3538 7.3538 7.5377 7.5377 8.1742 8.1742 8.7925 8.7925 9.8032 9.8032 k = 0.0000 0.0000 1.0621 ( 4290 PWs) bands (ev): -20.8187 -20.8187 -20.7875 -20.7875 -7.5917 -7.5917 -7.5251 -7.5251 -5.6670 -5.6670 -5.6391 -5.6391 -5.6009 -5.6009 -5.3537 -5.3537 -0.2585 -0.2585 -0.2359 -0.2359 1.4724 1.4724 1.5698 1.5698 1.6347 1.6347 3.6060 3.6060 6.9765 6.9765 7.3064 7.3064 7.5006 7.5006 8.2472 8.2472 8.7755 8.7755 9.7688 9.7688 k = 0.0000 0.0000 1.0880 ( 4294 PWs) bands (ev): -20.8175 -20.8175 -20.7865 -20.7865 -7.5941 -7.5941 -7.5288 -7.5288 -5.6717 -5.6717 -5.6431 -5.6431 -5.6057 -5.6057 -5.3557 -5.3557 -0.2567 -0.2567 -0.2345 -0.2345 1.4718 1.4718 1.5706 1.5706 1.6405 1.6405 3.6278 3.6278 6.9298 6.9298 7.2607 7.2607 7.4657 7.4657 8.3211 8.3211 8.7594 8.7594 9.7340 9.7340 k = 0.0000 0.0000 1.1139 ( 4294 PWs) bands (ev): -20.8164 -20.8164 -20.7856 -20.7856 -7.5964 -7.5964 -7.5323 -7.5323 -5.6763 -5.6763 -5.6469 -5.6469 -5.6096 -5.6096 -5.3576 -5.3576 -0.2550 -0.2550 -0.2332 -0.2332 1.4713 1.4713 1.5714 1.5714 1.6459 1.6459 3.6480 3.6480 6.8857 6.8857 7.2175 7.2175 7.4334 7.4334 8.3941 8.3941 8.7443 8.7443 9.7004 9.7004 k = 0.0000 0.0000 1.1398 ( 4294 PWs) bands (ev): -20.8153 -20.8153 -20.7848 -20.7848 -7.5985 -7.5985 -7.5354 -7.5354 -5.6807 -5.6807 -5.6505 -5.6505 -5.6129 -5.6129 -5.3593 -5.3593 -0.2535 -0.2535 -0.2319 -0.2319 1.4709 1.4709 1.5720 1.5720 1.6509 1.6509 3.6668 3.6668 6.8447 6.8447 7.1773 7.1773 7.4040 7.4040 8.4648 8.4648 8.7304 8.7304 9.6694 9.6694 k = 0.0000 0.0000 1.1657 ( 4302 PWs) bands (ev): -20.8144 -20.8144 -20.7841 -20.7841 -7.6004 -7.6004 -7.5382 -7.5382 -5.6848 -5.6848 -5.6539 -5.6539 -5.6155 -5.6155 -5.3608 -5.3608 -0.2521 -0.2521 -0.2306 -0.2306 1.4705 1.4705 1.5726 1.5726 1.6555 1.6555 3.6839 3.6839 6.8071 6.8071 7.1405 7.1405 7.3774 7.3774 8.5316 8.5316 8.7179 8.7179 9.6421 9.6421 k = 0.0000 0.0000 1.1916 ( 4298 PWs) bands (ev): -20.8136 -20.8136 -20.7834 -20.7834 -7.6020 -7.6020 -7.5407 -7.5407 -5.6884 -5.6884 -5.6571 -5.6571 -5.6176 -5.6176 -5.3621 -5.3621 -0.2510 -0.2510 -0.2294 -0.2294 1.4702 1.4702 1.5732 1.5732 1.6596 1.6596 3.6992 3.6992 6.7732 6.7732 7.1075 7.1075 7.3538 7.3538 8.5929 8.5929 8.7068 8.7068 9.6194 9.6194 k = 0.0000 0.0000 1.2175 ( 4298 PWs) bands (ev): -20.8129 -20.8129 -20.7829 -20.7829 -7.6035 -7.6035 -7.5429 -7.5429 -5.6917 -5.6917 -5.6601 -5.6601 -5.6192 -5.6192 -5.3633 -5.3633 -0.2500 -0.2500 -0.2283 -0.2283 1.4699 1.4699 1.5736 1.5736 1.6632 1.6632 3.7128 3.7128 6.7433 6.7433 7.0784 7.0784 7.3332 7.3332 8.6469 8.6469 8.6982 8.6982 9.6019 9.6019 k = 0.0000 0.0000 1.2434 ( 4290 PWs) bands (ev): -20.8122 -20.8122 -20.7824 -20.7824 -7.6048 -7.6048 -7.5447 -7.5447 -5.6944 -5.6944 -5.6627 -5.6627 -5.6205 -5.6205 -5.3643 -5.3643 -0.2492 -0.2492 -0.2273 -0.2273 1.4697 1.4697 1.5740 1.5740 1.6663 1.6663 3.7244 3.7244 6.7176 6.7176 7.0535 7.0535 7.3157 7.3157 8.6802 8.6802 8.7040 8.7040 9.5896 9.5896 k = 0.0000 0.0000 1.2693 ( 4302 PWs) bands (ev): -20.8117 -20.8117 -20.7820 -20.7820 -7.6059 -7.6059 -7.5462 -7.5462 -5.6967 -5.6967 -5.6649 -5.6649 -5.6214 -5.6214 -5.3651 -5.3651 -0.2486 -0.2486 -0.2265 -0.2265 1.4695 1.4695 1.5743 1.5743 1.6689 1.6689 3.7341 3.7341 6.6963 6.6963 7.0329 7.0329 7.3014 7.3014 8.6781 8.6781 8.7383 8.7383 9.5823 9.5823 k = 0.0000 0.0000 1.2953 ( 4306 PWs) bands (ev): -20.8113 -20.8113 -20.7817 -20.7817 -7.6067 -7.6067 -7.5474 -7.5474 -5.6985 -5.6985 -5.6666 -5.6666 -5.6221 -5.6221 -5.3657 -5.3657 -0.2481 -0.2481 -0.2258 -0.2258 1.4694 1.4694 1.5746 1.5746 1.6709 1.6709 3.7416 3.7416 6.6796 6.6796 7.0167 7.0167 7.2902 7.2902 8.6733 8.6733 8.7680 8.7680 9.5788 9.5788 k = 0.0000 0.0000 1.3212 ( 4304 PWs) bands (ev): -20.8110 -20.8110 -20.7815 -20.7815 -7.6073 -7.6073 -7.5482 -7.5482 -5.6998 -5.6998 -5.6679 -5.6679 -5.6226 -5.6226 -5.3662 -5.3662 -0.2477 -0.2477 -0.2254 -0.2254 1.4693 1.4693 1.5748 1.5748 1.6724 1.6724 3.7471 3.7471 6.6676 6.6676 7.0051 7.0051 7.2822 7.2822 8.6696 8.6696 8.7893 8.7893 9.5778 9.5778 k = 0.0000 0.0000 1.3471 ( 4304 PWs) bands (ev): -20.8109 -20.8109 -20.7813 -20.7813 -7.6076 -7.6076 -7.5487 -7.5487 -5.7005 -5.7005 -5.6687 -5.6687 -5.6229 -5.6229 -5.3664 -5.3664 -0.2475 -0.2475 -0.2251 -0.2251 1.4693 1.4693 1.5749 1.5749 1.6732 1.6732 3.7504 3.7504 6.6603 6.6603 6.9982 6.9982 7.2774 7.2774 8.6673 8.6673 8.8020 8.8020 9.5780 9.5780 k = 0.0000 0.0000 1.3730 ( 4304 PWs) bands (ev): -20.8108 -20.8108 -20.7813 -20.7813 -7.6077 -7.6077 -7.5489 -7.5489 -5.7008 -5.7008 -5.6689 -5.6689 -5.6230 -5.6230 -5.3665 -5.3665 -0.2474 -0.2474 -0.2250 -0.2250 1.4692 1.4692 1.5749 1.5749 1.6735 1.6735 3.7515 3.7515 6.6579 6.6579 6.9958 6.9958 7.2758 7.2758 8.6666 8.6666 8.8062 8.8062 9.5782 9.5782 k = 0.0000 0.0000 1.3730 ( 4304 PWs) bands (ev): -20.8108 -20.8108 -20.7813 -20.7813 -7.6077 -7.6077 -7.5489 -7.5489 -5.7008 -5.7008 -5.6689 -5.6689 -5.6230 -5.6230 -5.3665 -5.3665 -0.2474 -0.2474 -0.2250 -0.2250 1.4692 1.4692 1.5749 1.5749 1.6735 1.6735 3.7515 3.7515 6.6579 6.6579 6.9958 6.9958 7.2758 7.2758 8.6666 8.6666 8.8062 8.8062 9.5782 9.5782 k =-0.0076 0.0196 1.3730 ( 4304 PWs) bands (ev): -20.8108 -20.8108 -20.7813 -20.7813 -7.6076 -7.6076 -7.5488 -7.5488 -5.7007 -5.7007 -5.6687 -5.6687 -5.6229 -5.6229 -5.3666 -5.3666 -0.2475 -0.2475 -0.2250 -0.2250 1.4693 1.4693 1.5749 1.5749 1.6733 1.6733 3.7510 3.7510 6.6588 6.6588 6.9969 6.9969 7.2749 7.2749 8.6651 8.6651 8.8106 8.8106 9.5776 9.5776 k =-0.0153 0.0391 1.3730 ( 4306 PWs) bands (ev): -20.8109 -20.8109 -20.7814 -20.7814 -7.6073 -7.6073 -7.5486 -7.5486 -5.7003 -5.7003 -5.6681 -5.6681 -5.6225 -5.6225 -5.3667 -5.3667 -0.2476 -0.2476 -0.2252 -0.2252 1.4694 1.4694 1.5748 1.5748 1.6728 1.6728 3.7496 3.7496 6.6616 6.6616 7.0002 7.0002 7.2722 7.2722 8.6606 8.6606 8.8235 8.8235 9.5756 9.5756 k =-0.0229 0.0587 1.3730 ( 4302 PWs) bands (ev): -20.8111 -20.8111 -20.7816 -20.7816 -7.6067 -7.6067 -7.5482 -7.5482 -5.6996 -5.6996 -5.6670 -5.6670 -5.6218 -5.6218 -5.3669 -5.3669 -0.2477 -0.2477 -0.2255 -0.2255 1.4695 1.4695 1.5747 1.5747 1.6719 1.6719 3.7471 3.7471 6.6663 6.6663 7.0057 7.0057 7.2679 7.2679 8.6532 8.6532 8.8447 8.8447 9.5722 9.5722 k =-0.0306 0.0782 1.3730 ( 4308 PWs) bands (ev): -20.8113 -20.8113 -20.7819 -20.7819 -7.6060 -7.6060 -7.5476 -7.5476 -5.6986 -5.6986 -5.6654 -5.6654 -5.6208 -5.6208 -5.3673 -5.3673 -0.2480 -0.2480 -0.2259 -0.2259 1.4698 1.4698 1.5745 1.5745 1.6706 1.6706 3.7437 3.7437 6.6727 6.6727 7.0133 7.0133 7.2626 7.2626 8.6431 8.6431 8.8738 8.8738 9.5676 9.5676 k =-0.0382 0.0978 1.3730 ( 4304 PWs) bands (ev): -20.8115 -20.8115 -20.7822 -20.7822 -7.6050 -7.6050 -7.5469 -7.5469 -5.6974 -5.6974 -5.6635 -5.6635 -5.6196 -5.6196 -5.3677 -5.3677 -0.2483 -0.2483 -0.2265 -0.2265 1.4701 1.4701 1.5743 1.5743 1.6689 1.6689 3.7392 3.7392 6.6810 6.6810 7.0230 7.0230 7.2566 7.2566 8.6304 8.6304 8.9101 8.9101 9.5615 9.5615 k =-0.0382 0.0978 1.3730 ( 4304 PWs) bands (ev): -20.8115 -20.8115 -20.7822 -20.7822 -7.6050 -7.6050 -7.5469 -7.5469 -5.6974 -5.6974 -5.6635 -5.6635 -5.6196 -5.6196 -5.3677 -5.3677 -0.2483 -0.2483 -0.2265 -0.2265 1.4701 1.4701 1.5743 1.5743 1.6689 1.6689 3.7392 3.7392 6.6810 6.6810 7.0230 7.0230 7.2566 7.2566 8.6304 8.6304 8.9101 8.9101 9.5615 9.5615 k =-0.0448 0.1146 1.3549 ( 4304 PWs) bands (ev): -20.8118 -20.8118 -20.7826 -20.7826 -7.6039 -7.6039 -7.5460 -7.5460 -5.6961 -5.6961 -5.6614 -5.6614 -5.6182 -5.6182 -5.3681 -5.3681 -0.2486 -0.2486 -0.2271 -0.2271 1.4704 1.4704 1.5740 1.5740 1.6671 1.6671 3.7340 3.7340 6.6906 6.6906 7.0341 7.0341 7.2519 7.2519 8.6180 8.6180 8.9446 8.9446 9.5553 9.5553 k =-0.0514 0.1315 1.3367 ( 4304 PWs) bands (ev): -20.8122 -20.8122 -20.7831 -20.7831 -7.6025 -7.6025 -7.5449 -7.5449 -5.6943 -5.6943 -5.6590 -5.6590 -5.6163 -5.6163 -5.3684 -5.3684 -0.2491 -0.2491 -0.2278 -0.2278 1.4708 1.4708 1.5736 1.5736 1.6648 1.6648 3.7272 3.7272 6.7037 6.7037 7.0488 7.0488 7.2486 7.2486 8.6046 8.6046 8.9792 8.9792 9.5484 9.5484 k =-0.0580 0.1484 1.3186 ( 4307 PWs) bands (ev): -20.8127 -20.8127 -20.7836 -20.7836 -7.6009 -7.6009 -7.5436 -7.5436 -5.6922 -5.6922 -5.6565 -5.6565 -5.6137 -5.6137 -5.3686 -5.3686 -0.2498 -0.2498 -0.2287 -0.2287 1.4713 1.4713 1.5732 1.5732 1.6619 1.6619 3.7188 3.7188 6.7198 6.7198 7.0670 7.0670 7.2467 7.2467 8.5903 8.5903 9.0130 9.0130 9.5415 9.5415 k =-0.0646 0.1652 1.3005 ( 4309 PWs) bands (ev): -20.8133 -20.8133 -20.7843 -20.7843 -7.5991 -7.5991 -7.5420 -7.5420 -5.6898 -5.6898 -5.6539 -5.6539 -5.6103 -5.6103 -5.3687 -5.3687 -0.2506 -0.2506 -0.2297 -0.2297 1.4718 1.4718 1.5725 1.5725 1.6586 1.6586 3.7090 3.7090 6.7388 6.7388 7.0885 7.0885 7.2465 7.2465 8.5752 8.5752 9.0450 9.0450 9.5356 9.5356 k =-0.0712 0.1821 1.2824 ( 4310 PWs) bands (ev): -20.8140 -20.8140 -20.7850 -20.7850 -7.5971 -7.5971 -7.5402 -7.5402 -5.6871 -5.6871 -5.6515 -5.6515 -5.6058 -5.6058 -5.3687 -5.3687 -0.2515 -0.2515 -0.2309 -0.2309 1.4723 1.4723 1.5718 1.5718 1.6549 1.6549 3.6981 3.6981 6.7602 6.7602 7.1129 7.1129 7.2480 7.2480 8.5595 8.5595 9.0739 9.0739 9.5319 9.5319 k =-0.0778 0.1990 1.2643 ( 4312 PWs) bands (ev): -20.8147 -20.8147 -20.7858 -20.7858 -7.5948 -7.5948 -7.5382 -7.5382 -5.6843 -5.6843 -5.6493 -5.6493 -5.6002 -5.6002 -5.3685 -5.3685 -0.2527 -0.2527 -0.2321 -0.2321 1.4729 1.4729 1.5708 1.5708 1.6508 1.6508 3.6860 3.6860 6.7833 6.7833 7.1397 7.1397 7.2519 7.2519 8.5432 8.5432 9.0984 9.0984 9.5312 9.5312 k =-0.0844 0.2158 1.2462 ( 4306 PWs) bands (ev): -20.8155 -20.8155 -20.7867 -20.7867 -7.5924 -7.5924 -7.5360 -7.5360 -5.6815 -5.6815 -5.6473 -5.6473 -5.5935 -5.5935 -5.3681 -5.3681 -0.2540 -0.2540 -0.2333 -0.2333 1.4736 1.4736 1.5695 1.5695 1.6464 1.6464 3.6732 3.6732 6.8075 6.8075 7.1682 7.1682 7.2590 7.2590 8.5263 8.5263 9.1174 9.1174 9.5344 9.5344 k =-0.0910 0.2327 1.2281 ( 4308 PWs) bands (ev): -20.8164 -20.8164 -20.7876 -20.7876 -7.5898 -7.5898 -7.5337 -7.5337 -5.6787 -5.6787 -5.6455 -5.6455 -5.5857 -5.5857 -5.3675 -5.3675 -0.2556 -0.2556 -0.2346 -0.2346 1.4742 1.4742 1.5680 1.5680 1.6419 1.6419 3.6596 3.6596 6.8319 6.8319 7.1968 7.1968 7.2710 7.2710 8.5092 8.5092 9.1307 9.1307 9.5412 9.5412 k =-0.0976 0.2496 1.2099 ( 4306 PWs) bands (ev): -20.8173 -20.8173 -20.7886 -20.7886 -7.5871 -7.5871 -7.5312 -7.5312 -5.6761 -5.6761 -5.6436 -5.6436 -5.5769 -5.5769 -5.3665 -5.3665 -0.2574 -0.2574 -0.2359 -0.2359 1.4750 1.4750 1.5661 1.5661 1.6371 1.6371 3.6456 3.6456 6.8553 6.8553 7.2233 7.2233 7.2904 7.2904 8.4920 8.4920 9.1384 9.1384 9.5506 9.5506 k =-0.1042 0.2665 1.1918 ( 4300 PWs) bands (ev): -20.8183 -20.8183 -20.7897 -20.7897 -7.5843 -7.5843 -7.5286 -7.5286 -5.6740 -5.6740 -5.6417 -5.6417 -5.5672 -5.5672 -5.3652 -5.3652 -0.2594 -0.2594 -0.2372 -0.2372 1.4757 1.4757 1.5638 1.5638 1.6324 1.6324 3.6313 3.6313 6.8764 6.8764 7.2470 7.2470 7.3185 7.3185 8.4749 8.4749 9.1415 9.1415 9.5610 9.5610 k =-0.1108 0.2833 1.1737 ( 4304 PWs) bands (ev): -20.8194 -20.8194 -20.7908 -20.7908 -7.5814 -7.5814 -7.5260 -7.5260 -5.6723 -5.6723 -5.6394 -5.6394 -5.5566 -5.5566 -5.3634 -5.3634 -0.2616 -0.2616 -0.2385 -0.2385 1.4764 1.4764 1.5611 1.5611 1.6277 1.6277 3.6168 3.6168 6.8938 6.8938 7.2698 7.2698 7.3538 7.3538 8.4582 8.4582 9.1415 9.1415 9.5704 9.5704 k =-0.1174 0.3002 1.1556 ( 4304 PWs) bands (ev): -20.8205 -20.8205 -20.7919 -20.7919 -7.5785 -7.5785 -7.5233 -7.5233 -5.6711 -5.6711 -5.6370 -5.6370 -5.5455 -5.5455 -5.3613 -5.3613 -0.2640 -0.2640 -0.2398 -0.2398 1.4772 1.4772 1.5577 1.5577 1.6233 1.6233 3.6023 3.6023 6.9061 6.9061 7.2947 7.2947 7.3936 7.3936 8.4423 8.4423 9.1397 9.1397 9.5770 9.5770 k =-0.1240 0.3171 1.1375 ( 4300 PWs) bands (ev): -20.8216 -20.8216 -20.7931 -20.7931 -7.5755 -7.5755 -7.5206 -7.5206 -5.6704 -5.6704 -5.6342 -5.6342 -5.5337 -5.5337 -5.3587 -5.3587 -0.2665 -0.2665 -0.2410 -0.2410 1.4779 1.4779 1.5538 1.5538 1.6191 1.6191 3.5880 3.5880 6.9124 6.9124 7.3235 7.3235 7.4363 7.4363 8.4276 8.4276 9.1372 9.1372 9.5796 9.5796 k =-0.1306 0.3339 1.1194 ( 4300 PWs) bands (ev): -20.8227 -20.8227 -20.7943 -20.7943 -7.5725 -7.5725 -7.5178 -7.5178 -5.6702 -5.6702 -5.6313 -5.6313 -5.5214 -5.5214 -5.3556 -5.3556 -0.2692 -0.2692 -0.2423 -0.2423 1.4787 1.4787 1.5493 1.5493 1.6153 1.6153 3.5739 3.5739 6.9123 6.9123 7.3565 7.3565 7.4806 7.4806 8.4146 8.4146 9.1349 9.1349 9.5779 9.5779 k =-0.1372 0.3508 1.1013 ( 4307 PWs) bands (ev): -20.8239 -20.8239 -20.7955 -20.7955 -7.5695 -7.5695 -7.5151 -7.5151 -5.6704 -5.6704 -5.6284 -5.6284 -5.5088 -5.5088 -5.3520 -5.3520 -0.2721 -0.2721 -0.2435 -0.2435 1.4794 1.4794 1.5441 1.5441 1.6119 1.6119 3.5602 3.5602 6.9061 6.9061 7.3934 7.3934 7.5258 7.5258 8.4040 8.4040 9.1331 9.1331 9.5722 9.5722 k =-0.1438 0.3677 1.0831 ( 4305 PWs) bands (ev): -20.8251 -20.8251 -20.7967 -20.7967 -7.5665 -7.5665 -7.5124 -7.5124 -5.6709 -5.6709 -5.6255 -5.6255 -5.4959 -5.4959 -5.3478 -5.3478 -0.2750 -0.2750 -0.2447 -0.2447 1.4800 1.4800 1.5385 1.5385 1.6090 1.6090 3.5470 3.5470 6.8940 6.8940 7.4331 7.4331 7.5713 7.5713 8.3966 8.3966 9.1322 9.1322 9.5634 9.5634 k =-0.1504 0.3846 1.0650 ( 4305 PWs) bands (ev): -20.8262 -20.8262 -20.7979 -20.7979 -7.5636 -7.5636 -7.5098 -7.5098 -5.6717 -5.6717 -5.6227 -5.6227 -5.4828 -5.4828 -5.3432 -5.3432 -0.2780 -0.2780 -0.2459 -0.2459 1.4806 1.4806 1.5324 1.5324 1.6064 1.6064 3.5342 3.5342 6.8770 6.8770 7.4740 7.4740 7.6169 7.6169 8.3934 8.3934 9.1318 9.1318 9.5528 9.5528 k =-0.1570 0.4014 1.0469 ( 4312 PWs) bands (ev): -20.8274 -20.8274 -20.7991 -20.7991 -7.5608 -7.5608 -7.5072 -7.5072 -5.6726 -5.6726 -5.6201 -5.6201 -5.4696 -5.4696 -5.3382 -5.3382 -0.2810 -0.2810 -0.2470 -0.2470 1.4811 1.4811 1.5261 1.5261 1.6042 1.6042 3.5221 3.5221 6.8556 6.8556 7.5143 7.5143 7.6625 7.6625 8.3952 8.3952 9.1315 9.1315 9.5421 9.5421 k =-0.1636 0.4183 1.0288 ( 4308 PWs) bands (ev): -20.8285 -20.8285 -20.8003 -20.8003 -7.5580 -7.5580 -7.5048 -7.5048 -5.6737 -5.6737 -5.6177 -5.6177 -5.4564 -5.4564 -5.3327 -5.3327 -0.2840 -0.2840 -0.2482 -0.2482 1.4815 1.4815 1.5195 1.5195 1.6023 1.6023 3.5105 3.5105 6.8307 6.8307 7.5517 7.5517 7.7084 7.7084 8.4029 8.4029 9.1308 9.1308 9.5327 9.5327 k =-0.1702 0.4352 1.0107 ( 4302 PWs) bands (ev): -20.8297 -20.8297 -20.8015 -20.8015 -7.5553 -7.5553 -7.5024 -7.5024 -5.6748 -5.6748 -5.6156 -5.6156 -5.4433 -5.4433 -5.3268 -5.3268 -0.2870 -0.2870 -0.2493 -0.2493 1.4817 1.4817 1.5130 1.5130 1.6007 1.6007 3.4996 3.4996 6.8030 6.8030 7.5840 7.5840 7.7554 7.7554 8.4174 8.4174 9.1288 9.1288 9.5261 9.5261 k =-0.1768 0.4520 0.9926 ( 4306 PWs) bands (ev): -20.8308 -20.8308 -20.8026 -20.8026 -7.5528 -7.5528 -7.5002 -7.5002 -5.6760 -5.6760 -5.6139 -5.6139 -5.4305 -5.4305 -5.3207 -5.3207 -0.2900 -0.2900 -0.2504 -0.2504 1.4817 1.4817 1.5067 1.5067 1.5993 1.5993 3.4894 3.4894 6.7734 6.7734 7.6096 7.6096 7.8039 7.8039 8.4389 8.4389 9.1252 9.1252 9.5230 9.5230 k =-0.1834 0.4689 0.9745 ( 4311 PWs) bands (ev): -20.8318 -20.8318 -20.8037 -20.8037 -7.5504 -7.5504 -7.4980 -7.4980 -5.6772 -5.6772 -5.6123 -5.6123 -5.4179 -5.4179 -5.3144 -5.3144 -0.2928 -0.2928 -0.2515 -0.2515 1.4811 1.4811 1.5010 1.5010 1.5981 1.5981 3.4799 3.4799 6.7423 6.7423 7.6276 7.6276 7.8540 7.8540 8.4673 8.4673 9.1197 9.1197 9.5232 9.5232 k =-0.1900 0.4858 0.9563 ( 4309 PWs) bands (ev): -20.8328 -20.8328 -20.8048 -20.8048 -7.5481 -7.5481 -7.4960 -7.4960 -5.6784 -5.6784 -5.6111 -5.6111 -5.4058 -5.4058 -5.3080 -5.3080 -0.2956 -0.2956 -0.2526 -0.2526 1.4797 1.4797 1.4962 1.4962 1.5970 1.5970 3.4712 3.4712 6.7107 6.7107 7.6384 7.6384 7.9052 7.9052 8.5019 8.5019 9.1124 9.1124 9.5247 9.5247 k =-0.1965 0.5026 0.9382 ( 4310 PWs) bands (ev): -20.8338 -20.8338 -20.8057 -20.8057 -7.5460 -7.5460 -7.4942 -7.4942 -5.6795 -5.6795 -5.6101 -5.6101 -5.3942 -5.3942 -5.3017 -5.3017 -0.2983 -0.2983 -0.2536 -0.2536 1.4770 1.4770 1.4929 1.4929 1.5962 1.5962 3.4631 3.4631 6.6791 6.6791 7.6429 7.6429 7.9568 7.9568 8.5416 8.5416 9.1040 9.1040 9.5194 9.5194 k =-0.2031 0.5195 0.9201 ( 4312 PWs) bands (ev): -20.8347 -20.8347 -20.8067 -20.8067 -7.5440 -7.5440 -7.4925 -7.4925 -5.6807 -5.6807 -5.6093 -5.6093 -5.3833 -5.3833 -5.2954 -5.2954 -0.3008 -0.3008 -0.2546 -0.2546 1.4731 1.4731 1.4910 1.4910 1.5954 1.5954 3.4558 3.4558 6.6480 6.6480 7.6424 7.6424 8.0077 8.0077 8.5852 8.5852 9.0950 9.0950 9.4902 9.4902 k =-0.2097 0.5364 0.9020 ( 4310 PWs) bands (ev): -20.8355 -20.8355 -20.8075 -20.8075 -7.5422 -7.5422 -7.4909 -7.4909 -5.6817 -5.6817 -5.6087 -5.6087 -5.3730 -5.3730 -5.2894 -5.2894 -0.3031 -0.3031 -0.2555 -0.2555 1.4686 1.4686 1.4901 1.4901 1.5947 1.5947 3.4491 3.4491 6.6182 6.6182 7.6381 7.6381 8.0570 8.0570 8.6309 8.6309 9.0863 9.0863 9.4444 9.4444 k =-0.2163 0.5533 0.8839 ( 4297 PWs) bands (ev): -20.8363 -20.8363 -20.8083 -20.8083 -7.5406 -7.5406 -7.4895 -7.4895 -5.6827 -5.6827 -5.6082 -5.6082 -5.3636 -5.3636 -5.2836 -5.2836 -0.3053 -0.3053 -0.2564 -0.2564 1.4641 1.4641 1.4896 1.4896 1.5942 1.5942 3.4432 3.4432 6.5901 6.5901 7.6313 7.6313 8.1039 8.1039 8.6773 8.6773 9.0785 9.0785 9.3981 9.3981 k =-0.2229 0.5701 0.8658 ( 4301 PWs) bands (ev): -20.8369 -20.8369 -20.8090 -20.8090 -7.5391 -7.5391 -7.4883 -7.4883 -5.6836 -5.6836 -5.6079 -5.6079 -5.3551 -5.3551 -5.2784 -5.2784 -0.3072 -0.3072 -0.2571 -0.2571 1.4598 1.4598 1.4894 1.4894 1.5937 1.5937 3.4380 3.4380 6.5642 6.5642 7.6231 7.6231 8.1474 8.1474 8.7228 8.7228 9.0722 9.0722 9.3560 9.3560 k =-0.2295 0.5870 0.8477 ( 4305 PWs) bands (ev): -20.8375 -20.8375 -20.8096 -20.8096 -7.5379 -7.5379 -7.4872 -7.4872 -5.6844 -5.6844 -5.6077 -5.6077 -5.3475 -5.3475 -5.2736 -5.2736 -0.3090 -0.3090 -0.2578 -0.2578 1.4559 1.4559 1.4893 1.4893 1.5933 1.5933 3.4335 3.4335 6.5408 6.5408 7.6143 7.6143 8.1868 8.1868 8.7657 8.7657 9.0676 9.0676 9.3194 9.3194 k =-0.2361 0.6039 0.8295 ( 4307 PWs) bands (ev): -20.8381 -20.8381 -20.8102 -20.8102 -7.5368 -7.5368 -7.4863 -7.4863 -5.6851 -5.6851 -5.6076 -5.6076 -5.3410 -5.3410 -5.2694 -5.2694 -0.3104 -0.3104 -0.2584 -0.2584 1.4525 1.4525 1.4892 1.4892 1.5930 1.5930 3.4297 3.4297 6.5205 6.5205 7.6057 7.6057 8.2213 8.2213 8.8046 8.8046 9.0649 9.0649 9.2886 9.2886 k =-0.2427 0.6207 0.8114 ( 4307 PWs) bands (ev): -20.8385 -20.8385 -20.8106 -20.8106 -7.5359 -7.5359 -7.4856 -7.4856 -5.6857 -5.6857 -5.6075 -5.6075 -5.3355 -5.3355 -5.2659 -5.2659 -0.3117 -0.3117 -0.2589 -0.2589 1.4496 1.4496 1.4892 1.4892 1.5928 1.5928 3.4266 3.4266 6.5034 6.5034 7.5979 7.5979 8.2503 8.2503 8.8380 8.8380 9.0640 9.0640 9.2636 9.2636 k =-0.2493 0.6376 0.7933 ( 4307 PWs) bands (ev): -20.8388 -20.8388 -20.8109 -20.8109 -7.5352 -7.5352 -7.4850 -7.4850 -5.6861 -5.6861 -5.6075 -5.6075 -5.3313 -5.3313 -5.2630 -5.2630 -0.3126 -0.3126 -0.2593 -0.2593 1.4473 1.4473 1.4891 1.4891 1.5926 1.5926 3.4242 3.4242 6.4899 6.4899 7.5913 7.5913 8.2733 8.2733 8.8649 8.8649 9.0644 9.0644 9.2444 9.2444 k =-0.2559 0.6545 0.7752 ( 4303 PWs) bands (ev): -20.8391 -20.8391 -20.8112 -20.8112 -7.5348 -7.5348 -7.4846 -7.4846 -5.6864 -5.6864 -5.6074 -5.6074 -5.3282 -5.3282 -5.2610 -5.2610 -0.3133 -0.3133 -0.2596 -0.2596 1.4457 1.4457 1.4891 1.4891 1.5925 1.5925 3.4225 3.4225 6.4801 6.4801 7.5864 7.5864 8.2900 8.2900 8.8844 8.8844 9.0656 9.0656 9.2308 9.2308 k =-0.2625 0.6714 0.7571 ( 4304 PWs) bands (ev): -20.8392 -20.8392 -20.8113 -20.8113 -7.5345 -7.5345 -7.4843 -7.4843 -5.6866 -5.6866 -5.6074 -5.6074 -5.3263 -5.3263 -5.2598 -5.2598 -0.3138 -0.3138 -0.2598 -0.2598 1.4447 1.4447 1.4891 1.4891 1.5924 1.5924 3.4215 3.4215 6.4741 6.4741 7.5834 7.5834 8.3002 8.3002 8.8961 8.8961 9.0667 9.0667 9.2227 9.2227 k =-0.2691 0.6882 0.7390 ( 4304 PWs) bands (ev): -20.8393 -20.8393 -20.8114 -20.8114 -7.5344 -7.5344 -7.4842 -7.4842 -5.6867 -5.6867 -5.6074 -5.6074 -5.3257 -5.3257 -5.2593 -5.2593 -0.3139 -0.3139 -0.2598 -0.2598 1.4444 1.4444 1.4891 1.4891 1.5924 1.5924 3.4212 3.4212 6.4721 6.4721 7.5823 7.5823 8.3036 8.3036 8.9000 8.9000 9.0671 9.0671 9.2201 9.2201 k =-0.2691 0.6882 0.7390 ( 4304 PWs) bands (ev): -20.8393 -20.8393 -20.8114 -20.8114 -7.5344 -7.5344 -7.4842 -7.4842 -5.6867 -5.6867 -5.6074 -5.6074 -5.3257 -5.3257 -5.2593 -5.2593 -0.3139 -0.3139 -0.2598 -0.2598 1.4444 1.4444 1.4891 1.4891 1.5924 1.5924 3.4212 3.4212 6.4721 6.4721 7.5823 7.5823 8.3036 8.3036 8.9000 8.9000 9.0671 9.0671 9.2201 9.2201 k =-0.2625 0.6714 0.7209 ( 4304 PWs) bands (ev): -20.8393 -20.8393 -20.8109 -20.8109 -7.5363 -7.5363 -7.4843 -7.4843 -5.6900 -5.6900 -5.6083 -5.6083 -5.3269 -5.3269 -5.2569 -5.2569 -0.3140 -0.3140 -0.2595 -0.2595 1.4443 1.4443 1.4887 1.4887 1.5934 1.5934 3.4350 3.4350 6.4199 6.4199 7.6456 7.6456 8.3051 8.3051 8.8781 8.8781 9.0749 9.0749 9.2138 9.2138 k =-0.2560 0.6546 0.7029 ( 4316 PWs) bands (ev): -20.8394 -20.8394 -20.8104 -20.8104 -7.5380 -7.5380 -7.4839 -7.4839 -5.6927 -5.6927 -5.6082 -5.6082 -5.3282 -5.3282 -5.2545 -5.2545 -0.3141 -0.3141 -0.2592 -0.2592 1.4444 1.4444 1.4885 1.4885 1.5940 1.5940 3.4443 3.4443 6.3741 6.3741 7.7064 7.7064 8.3085 8.3085 8.8406 8.8406 9.0827 9.0827 9.2222 9.2222 k =-0.2494 0.6379 0.6849 ( 4316 PWs) bands (ev): -20.8397 -20.8397 -20.8101 -20.8101 -7.5394 -7.5394 -7.4829 -7.4829 -5.6949 -5.6949 -5.6072 -5.6072 -5.3296 -5.3296 -5.2522 -5.2522 -0.3141 -0.3141 -0.2591 -0.2591 1.4445 1.4445 1.4886 1.4886 1.5943 1.5943 3.4490 3.4490 6.3351 6.3351 7.7646 7.7646 8.3140 8.3140 8.7910 8.7910 9.0918 9.0918 9.2408 9.2408 k =-0.2429 0.6211 0.6669 ( 4316 PWs) bands (ev): -20.8400 -20.8400 -20.8099 -20.8099 -7.5404 -7.5404 -7.4815 -7.4815 -5.6966 -5.6966 -5.6052 -5.6052 -5.3310 -5.3310 -5.2500 -5.2500 -0.3139 -0.3139 -0.2591 -0.2591 1.4447 1.4447 1.4890 1.4890 1.5941 1.5941 3.4487 3.4487 6.3030 6.3030 7.8199 7.8199 8.3214 8.3214 8.7335 8.7335 9.1018 9.1018 9.2655 9.2655 k =-0.2363 0.6043 0.6488 ( 4312 PWs) bands (ev): -20.8405 -20.8405 -20.8097 -20.8097 -7.5412 -7.5412 -7.4795 -7.4795 -5.6977 -5.6977 -5.6023 -5.6023 -5.3324 -5.3324 -5.2480 -5.2480 -0.3137 -0.3137 -0.2591 -0.2591 1.4449 1.4449 1.4895 1.4895 1.5936 1.5936 3.4435 3.4435 6.2780 6.2780 7.8719 7.8719 8.3305 8.3305 8.6721 8.6721 9.1123 9.1123 9.2936 9.2936 k =-0.2297 0.5875 0.6308 ( 4310 PWs) bands (ev): -20.8411 -20.8411 -20.8097 -20.8097 -7.5417 -7.5417 -7.4771 -7.4771 -5.6984 -5.6984 -5.5985 -5.5985 -5.3338 -5.3338 -5.2461 -5.2461 -0.3135 -0.3135 -0.2593 -0.2593 1.4453 1.4453 1.4904 1.4904 1.5927 1.5927 3.4332 3.4332 6.2600 6.2600 7.9195 7.9195 8.3410 8.3410 8.6099 8.6099 9.1226 9.1226 9.3231 9.3231 k =-0.2232 0.5707 0.6128 ( 4314 PWs) bands (ev): -20.8417 -20.8417 -20.8097 -20.8097 -7.5419 -7.5419 -7.4742 -7.4742 -5.6984 -5.6984 -5.5938 -5.5938 -5.3352 -5.3352 -5.2443 -5.2443 -0.3131 -0.3131 -0.2596 -0.2596 1.4457 1.4457 1.4915 1.4915 1.5914 1.5914 3.4179 3.4179 6.2489 6.2489 7.9611 7.9611 8.3523 8.3523 8.5507 8.5507 9.1324 9.1324 9.3527 9.3527 k =-0.2166 0.5539 0.5948 ( 4312 PWs) bands (ev): -20.8425 -20.8425 -20.8099 -20.8099 -7.5418 -7.5418 -7.4708 -7.4708 -5.6980 -5.6980 -5.5881 -5.5881 -5.3365 -5.3365 -5.2426 -5.2426 -0.3127 -0.3127 -0.2600 -0.2600 1.4462 1.4462 1.4928 1.4928 1.5897 1.5897 3.3979 3.3979 6.2446 6.2446 7.9937 7.9937 8.3628 8.3628 8.4997 8.4997 9.1417 9.1417 9.3814 9.3814 k =-0.2100 0.5371 0.5768 ( 4308 PWs) bands (ev): -20.8433 -20.8433 -20.8102 -20.8102 -7.5415 -7.5415 -7.4670 -7.4670 -5.6971 -5.6971 -5.5816 -5.5816 -5.3378 -5.3378 -5.2410 -5.2410 -0.3122 -0.3122 -0.2605 -0.2605 1.4467 1.4467 1.4943 1.4943 1.5877 1.5877 3.3733 3.3733 6.2468 6.2468 8.0120 8.0120 8.3700 8.3700 8.4652 8.4652 9.1502 9.1502 9.4087 9.4087 k =-0.2035 0.5204 0.5587 ( 4302 PWs) bands (ev): -20.8443 -20.8443 -20.8105 -20.8105 -7.5409 -7.5409 -7.4628 -7.4628 -5.6957 -5.6957 -5.5743 -5.5743 -5.3389 -5.3389 -5.2396 -5.2396 -0.3117 -0.3117 -0.2610 -0.2610 1.4473 1.4473 1.4961 1.4961 1.5853 1.5853 3.3446 3.3446 6.2549 6.2549 8.0099 8.0099 8.3738 8.3738 8.4539 8.4539 9.1580 9.1580 9.4345 9.4345 k =-0.1969 0.5036 0.5407 ( 4292 PWs) bands (ev): -20.8453 -20.8453 -20.8109 -20.8109 -7.5401 -7.5401 -7.4582 -7.4582 -5.6939 -5.6939 -5.5661 -5.5661 -5.3399 -5.3399 -5.2384 -5.2384 -0.3111 -0.3111 -0.2617 -0.2617 1.4479 1.4479 1.4980 1.4980 1.5826 1.5826 3.3121 3.3121 6.2687 6.2687 7.9841 7.9841 8.3826 8.3826 8.4605 8.4605 9.1650 9.1650 9.4588 9.4588 k =-0.1903 0.4868 0.5227 ( 4292 PWs) bands (ev): -20.8464 -20.8464 -20.8114 -20.8114 -7.5391 -7.5391 -7.4533 -7.4533 -5.6917 -5.6917 -5.5571 -5.5571 -5.3407 -5.3407 -5.2372 -5.2372 -0.3105 -0.3105 -0.2624 -0.2624 1.4485 1.4485 1.5002 1.5002 1.5796 1.5796 3.2763 3.2763 6.2876 6.2876 7.9382 7.9382 8.4022 8.4022 8.4756 8.4756 9.1711 9.1711 9.4817 9.4817 k =-0.1838 0.4700 0.5047 ( 4298 PWs) bands (ev): -20.8475 -20.8475 -20.8120 -20.8120 -7.5380 -7.5380 -7.4480 -7.4480 -5.6891 -5.6891 -5.5473 -5.5473 -5.3414 -5.3414 -5.2362 -5.2362 -0.3099 -0.3099 -0.2632 -0.2632 1.4491 1.4491 1.5025 1.5025 1.5764 1.5764 3.2376 3.2376 6.3110 6.3110 7.8785 7.8785 8.4306 8.4306 8.4943 8.4943 9.1765 9.1765 9.5034 9.5034 k =-0.1772 0.4532 0.4866 ( 4294 PWs) bands (ev): -20.8488 -20.8488 -20.8127 -20.8127 -7.5366 -7.5366 -7.4424 -7.4424 -5.6862 -5.6862 -5.5368 -5.5368 -5.3417 -5.3417 -5.2353 -5.2353 -0.3093 -0.3093 -0.2640 -0.2640 1.4497 1.4497 1.5050 1.5050 1.5730 1.5730 3.1965 3.1965 6.3385 6.3385 7.8107 7.8107 8.4637 8.4637 8.5148 8.5148 9.1811 9.1811 9.5242 9.5242 k =-0.1707 0.4364 0.4686 ( 4298 PWs) bands (ev): -20.8501 -20.8501 -20.8134 -20.8134 -7.5351 -7.5351 -7.4367 -7.4367 -5.6831 -5.6831 -5.5257 -5.5257 -5.3418 -5.3418 -5.2345 -5.2345 -0.3087 -0.3087 -0.2649 -0.2649 1.4502 1.4502 1.5077 1.5077 1.5693 1.5693 3.1534 3.1534 6.3695 6.3695 7.7381 7.7381 8.4985 8.4985 8.5360 8.5360 9.1848 9.1848 9.5442 9.5442 k =-0.1641 0.4196 0.4506 ( 4294 PWs) bands (ev): -20.8514 -20.8514 -20.8142 -20.8142 -7.5335 -7.5335 -7.4307 -7.4307 -5.6798 -5.6798 -5.5139 -5.5139 -5.3415 -5.3415 -5.2339 -5.2339 -0.3082 -0.3082 -0.2658 -0.2658 1.4508 1.4508 1.5104 1.5104 1.5655 1.5655 3.1087 3.1087 6.4035 6.4035 7.6628 7.6628 8.5324 8.5324 8.5574 8.5574 9.1879 9.1879 9.5637 9.5637 k =-0.1575 0.4029 0.4326 ( 4286 PWs) bands (ev): -20.8528 -20.8528 -20.8150 -20.8150 -7.5318 -7.5318 -7.4246 -7.4246 -5.6764 -5.6764 -5.5015 -5.5015 -5.3408 -5.3408 -5.2333 -5.2333 -0.3077 -0.3077 -0.2667 -0.2667 1.4512 1.4512 1.5133 1.5133 1.5616 1.5616 3.0629 3.0629 6.4400 6.4400 7.5862 7.5862 8.5634 8.5634 8.5789 8.5789 9.1901 9.1901 9.5828 9.5829 k =-0.1510 0.3861 0.4145 ( 4296 PWs) bands (ev): -20.8542 -20.8542 -20.8159 -20.8159 -7.5300 -7.5300 -7.4183 -7.4183 -5.6729 -5.6729 -5.4886 -5.4886 -5.3397 -5.3397 -5.2329 -5.2329 -0.3073 -0.3073 -0.2676 -0.2676 1.4516 1.4516 1.5162 1.5162 1.5577 1.5577 3.0163 3.0163 6.4785 6.4785 7.5091 7.5091 8.5895 8.5895 8.6006 8.6006 9.1917 9.1917 9.6021 9.6021 k =-0.1444 0.3693 0.3965 ( 4294 PWs) bands (ev): -20.8557 -20.8557 -20.8168 -20.8168 -7.5282 -7.5282 -7.4120 -7.4120 -5.6693 -5.6693 -5.4752 -5.4752 -5.3381 -5.3381 -5.2326 -5.2326 -0.3070 -0.3070 -0.2684 -0.2684 1.4519 1.4519 1.5191 1.5191 1.5538 1.5538 2.9693 2.9693 6.5186 6.5186 7.4321 7.4321 8.6103 8.6103 8.6214 8.6214 9.1925 9.1925 9.6218 9.6218 k =-0.1378 0.3525 0.3785 ( 4291 PWs) bands (ev): -20.8571 -20.8571 -20.8177 -20.8177 -7.5263 -7.5263 -7.4057 -7.4057 -5.6659 -5.6659 -5.4614 -5.4614 -5.3361 -5.3361 -5.2323 -5.2323 -0.3069 -0.3069 -0.2692 -0.2692 1.4520 1.4520 1.5220 1.5220 1.5501 1.5501 2.9223 2.9223 6.5597 6.5597 7.3558 7.3558 8.6273 8.6273 8.6385 8.6385 9.1927 9.1927 9.6423 9.6423 k =-0.1313 0.3357 0.3605 ( 4289 PWs) bands (ev): -20.8586 -20.8586 -20.8187 -20.8187 -7.5244 -7.5244 -7.3993 -7.3993 -5.6625 -5.6625 -5.4474 -5.4474 -5.3336 -5.3336 -5.2322 -5.2322 -0.3069 -0.3069 -0.2698 -0.2698 1.4520 1.4520 1.5245 1.5245 1.5468 1.5468 2.8756 2.8756 6.6013 6.6013 7.2806 7.2806 8.6402 8.6402 8.6512 8.6512 9.1923 9.1923 9.6636 9.6636 k =-0.1247 0.3189 0.3424 ( 4289 PWs) bands (ev): -20.8601 -20.8601 -20.8197 -20.8197 -7.5226 -7.5226 -7.3931 -7.3931 -5.6593 -5.6593 -5.4331 -5.4331 -5.3306 -5.3306 -5.2321 -5.2321 -0.3071 -0.3071 -0.2704 -0.2704 1.4519 1.4519 1.5265 1.5265 1.5441 1.5441 2.8293 2.8293 6.6429 6.6429 7.2072 7.2072 8.6460 8.6460 8.6622 8.6622 9.1912 9.1912 9.6849 9.6849 k =-0.1181 0.3021 0.3244 ( 4293 PWs) bands (ev): -20.8615 -20.8615 -20.8207 -20.8207 -7.5208 -7.5208 -7.3869 -7.3869 -5.6563 -5.6563 -5.4186 -5.4186 -5.3272 -5.3272 -5.2321 -5.2321 -0.3074 -0.3074 -0.2708 -0.2708 1.4516 1.4516 1.5273 1.5273 1.5429 1.5429 2.7839 2.7839 6.6837 6.6837 7.1362 7.1362 8.6436 8.6436 8.6729 8.6729 9.1896 9.1896 9.7051 9.7051 k =-0.1116 0.2854 0.3064 ( 4289 PWs) bands (ev): -20.8630 -20.8630 -20.8217 -20.8217 -7.5190 -7.5190 -7.3809 -7.3809 -5.6535 -5.6535 -5.4041 -5.4041 -5.3232 -5.3232 -5.2321 -5.2321 -0.3079 -0.3079 -0.2711 -0.2711 1.4511 1.4511 1.5265 1.5265 1.5433 1.5433 2.7396 2.7396 6.7225 6.7225 7.0686 7.0686 8.6344 8.6344 8.6823 8.6823 9.1875 9.1875 9.7226 9.7226 k =-0.1050 0.2686 0.2884 ( 4289 PWs) bands (ev): -20.8644 -20.8644 -20.8227 -20.8227 -7.5172 -7.5172 -7.3750 -7.3750 -5.6509 -5.6509 -5.3897 -5.3897 -5.3189 -5.3189 -5.2322 -5.2322 -0.3086 -0.3086 -0.2712 -0.2712 1.4504 1.4504 1.5247 1.5247 1.5450 1.5450 2.6965 2.6965 6.7571 6.7571 7.0068 7.0068 8.6195 8.6195 8.6904 8.6904 9.1849 9.1849 9.7359 9.7359 k =-0.0985 0.2518 0.2704 ( 4307 PWs) bands (ev): -20.8658 -20.8658 -20.8237 -20.8237 -7.5156 -7.5156 -7.3693 -7.3693 -5.6487 -5.6487 -5.3754 -5.3754 -5.3142 -5.3142 -5.2324 -5.2324 -0.3094 -0.3094 -0.2712 -0.2712 1.4494 1.4494 1.5223 1.5223 1.5475 1.5475 2.6550 2.6550 6.7814 6.7814 6.9566 6.9566 8.6002 8.6002 8.6971 8.6971 9.1819 9.1819 9.7442 9.7442 k =-0.0919 0.2350 0.2523 ( 4305 PWs) bands (ev): -20.8671 -20.8671 -20.8246 -20.8246 -7.5140 -7.5140 -7.3639 -7.3639 -5.6467 -5.6467 -5.3613 -5.3613 -5.3092 -5.3092 -5.2326 -5.2326 -0.3104 -0.3104 -0.2711 -0.2711 1.4483 1.4483 1.5199 1.5199 1.5502 1.5502 2.6151 2.6151 6.7815 6.7815 6.9320 6.9320 8.5776 8.5776 8.7026 8.7026 9.1786 9.1786 9.7473 9.7473 k =-0.0853 0.2182 0.2343 ( 4295 PWs) bands (ev): -20.8684 -20.8684 -20.8255 -20.8255 -7.5125 -7.5125 -7.3587 -7.3587 -5.6450 -5.6450 -5.3476 -5.3476 -5.3040 -5.3040 -5.2328 -5.2328 -0.3115 -0.3115 -0.2710 -0.2710 1.4471 1.4471 1.5175 1.5175 1.5531 1.5531 2.5771 2.5771 6.7510 6.7510 6.9394 6.9394 8.5529 8.5529 8.7072 8.7072 9.1752 9.1752 9.7453 9.7453 k =-0.0788 0.2014 0.2163 ( 4287 PWs) bands (ev): -20.8696 -20.8696 -20.8264 -20.8264 -7.5111 -7.5111 -7.3539 -7.3539 -5.6435 -5.6435 -5.3344 -5.3344 -5.2986 -5.2986 -5.2331 -5.2331 -0.3126 -0.3126 -0.2707 -0.2707 1.4456 1.4456 1.5154 1.5154 1.5559 1.5559 2.5412 2.5412 6.7056 6.7056 6.9629 6.9629 8.5269 8.5269 8.7112 8.7112 9.1717 9.1717 9.7387 9.7387 k =-0.0722 0.1846 0.1983 ( 4289 PWs) bands (ev): -20.8708 -20.8708 -20.8272 -20.8272 -7.5098 -7.5098 -7.3493 -7.3493 -5.6423 -5.6423 -5.3218 -5.3218 -5.2932 -5.2932 -5.2334 -5.2334 -0.3138 -0.3138 -0.2704 -0.2704 1.4441 1.4441 1.5135 1.5135 1.5586 1.5586 2.5076 2.5076 6.6570 6.6570 6.9911 6.9911 8.5005 8.5005 8.7148 8.7148 9.1683 9.1683 9.7281 9.7281 k =-0.0656 0.1679 0.1802 ( 4285 PWs) bands (ev): -20.8719 -20.8719 -20.8280 -20.8280 -7.5086 -7.5086 -7.3450 -7.3450 -5.6413 -5.6413 -5.3099 -5.3099 -5.2877 -5.2877 -5.2337 -5.2337 -0.3150 -0.3150 -0.2700 -0.2700 1.4424 1.4424 1.5118 1.5118 1.5613 1.5613 2.4763 2.4763 6.6094 6.6094 7.0194 7.0194 8.4745 8.4745 8.7183 8.7183 9.1651 9.1651 9.7141 9.7141 k =-0.0591 0.1511 0.1622 ( 4293 PWs) bands (ev): -20.8729 -20.8729 -20.8288 -20.8288 -7.5075 -7.5075 -7.3411 -7.3411 -5.6405 -5.6405 -5.2988 -5.2988 -5.2824 -5.2824 -5.2339 -5.2339 -0.3161 -0.3161 -0.2696 -0.2696 1.4407 1.4407 1.5103 1.5103 1.5638 1.5638 2.4476 2.4476 6.5645 6.5645 7.0465 7.0465 8.4496 8.4496 8.7218 8.7218 9.1621 9.1621 9.6975 9.6975 k =-0.0525 0.1343 0.1442 ( 4301 PWs) bands (ev): -20.8738 -20.8738 -20.8294 -20.8294 -7.5066 -7.5066 -7.3376 -7.3376 -5.6399 -5.6399 -5.2887 -5.2887 -5.2772 -5.2772 -5.2342 -5.2342 -0.3173 -0.3173 -0.2693 -0.2693 1.4391 1.4391 1.5091 1.5091 1.5661 1.5661 2.4215 2.4215 6.5232 6.5232 7.0715 7.0715 8.4261 8.4261 8.7255 8.7255 9.1596 9.1596 9.6791 9.6791 k =-0.0459 0.1175 0.1262 ( 4297 PWs) bands (ev): -20.8746 -20.8746 -20.8300 -20.8300 -7.5057 -7.5057 -7.3345 -7.3345 -5.6394 -5.6394 -5.2798 -5.2798 -5.2722 -5.2722 -5.2345 -5.2345 -0.3183 -0.3183 -0.2689 -0.2689 1.4375 1.4375 1.5081 1.5081 1.5681 1.5681 2.3982 2.3982 6.4858 6.4858 7.0939 7.0939 8.4046 8.4046 8.7293 8.7293 9.1575 9.1575 9.6599 9.6599 k =-0.0394 0.1007 0.1081 ( 4293 PWs) bands (ev): -20.8753 -20.8753 -20.8306 -20.8306 -7.5050 -7.5050 -7.3317 -7.3317 -5.6391 -5.6391 -5.2723 -5.2723 -5.2672 -5.2672 -5.2347 -5.2347 -0.3193 -0.3193 -0.2685 -0.2685 1.4360 1.4360 1.5072 1.5072 1.5700 1.5700 2.3778 2.3778 6.4529 6.4529 7.1135 7.1135 8.3853 8.3853 8.7333 8.7333 9.1559 9.1559 9.6407 9.6407 k =-0.0328 0.0839 0.0901 ( 4285 PWs) bands (ev): -20.8759 -20.8759 -20.8310 -20.8310 -7.5043 -7.5043 -7.3294 -7.3294 -5.6388 -5.6388 -5.2667 -5.2667 -5.2620 -5.2620 -5.2349 -5.2349 -0.3201 -0.3201 -0.2682 -0.2682 1.4347 1.4347 1.5066 1.5066 1.5716 1.5716 2.3604 2.3604 6.4247 6.4247 7.1302 7.1302 8.3686 8.3686 8.7373 8.7373 9.1548 9.1548 9.6225 9.6225 k =-0.0263 0.0671 0.0721 ( 4285 PWs) bands (ev): -20.8764 -20.8764 -20.8314 -20.8314 -7.5038 -7.5038 -7.3275 -7.3275 -5.6386 -5.6386 -5.2627 -5.2627 -5.2570 -5.2570 -5.2350 -5.2350 -0.3208 -0.3208 -0.2680 -0.2680 1.4335 1.4335 1.5060 1.5060 1.5729 1.5729 2.3460 2.3460 6.4013 6.4013 7.1440 7.1440 8.3547 8.3547 8.7410 8.7410 9.1540 9.1540 9.6061 9.6061 k =-0.0197 0.0504 0.0541 ( 4281 PWs) bands (ev): -20.8768 -20.8768 -20.8317 -20.8317 -7.5034 -7.5034 -7.3260 -7.3260 -5.6385 -5.6385 -5.2596 -5.2596 -5.2530 -5.2530 -5.2350 -5.2350 -0.3214 -0.3214 -0.2678 -0.2678 1.4326 1.4326 1.5056 1.5056 1.5740 1.5740 2.3347 2.3347 6.3830 6.3830 7.1546 7.1546 8.3437 8.3437 8.7443 8.7443 9.1536 9.1536 9.5924 9.5924 k =-0.0131 0.0336 0.0360 ( 4271 PWs) bands (ev): -20.8771 -20.8771 -20.8319 -20.8319 -7.5031 -7.5031 -7.3249 -7.3249 -5.6384 -5.6384 -5.2575 -5.2575 -5.2502 -5.2502 -5.2349 -5.2349 -0.3218 -0.3218 -0.2676 -0.2676 1.4320 1.4320 1.5053 1.5053 1.5747 1.5747 2.3267 2.3267 6.3698 6.3698 7.1623 7.1623 8.3358 8.3358 8.7468 8.7468 9.1535 9.1535 9.5821 9.5821 k =-0.0066 0.0168 0.0180 ( 4265 PWs) bands (ev): -20.8773 -20.8773 -20.8320 -20.8320 -7.5030 -7.5030 -7.3242 -7.3242 -5.6383 -5.6383 -5.2561 -5.2561 -5.2486 -5.2486 -5.2347 -5.2347 -0.3220 -0.3220 -0.2675 -0.2675 1.4315 1.4315 1.5052 1.5052 1.5752 1.5752 2.3218 2.3218 6.3618 6.3618 7.1668 7.1668 8.3310 8.3310 8.7485 8.7485 9.1534 9.1534 9.5756 9.5756 k = 0.0000 0.0000 0.0000 ( 4265 PWs) bands (ev): -20.8773 -20.8773 -20.8321 -20.8321 -7.5029 -7.5029 -7.3240 -7.3240 -5.6383 -5.6383 -5.2557 -5.2557 -5.2481 -5.2481 -5.2346 -5.2346 -0.3221 -0.3221 -0.2675 -0.2675 1.4314 1.4314 1.5051 1.5051 1.5753 1.5753 2.3202 2.3202 6.3592 6.3592 7.1683 7.1683 8.3294 8.3294 8.7490 8.7490 9.1534 9.1534 9.5734 9.5734 k = 0.0000 0.0000 0.0000 ( 4265 PWs) bands (ev): -20.8773 -20.8773 -20.8321 -20.8321 -7.5029 -7.5029 -7.3240 -7.3240 -5.6383 -5.6383 -5.2557 -5.2557 -5.2481 -5.2481 -5.2346 -5.2346 -0.3221 -0.3221 -0.2675 -0.2675 1.4314 1.4314 1.5051 1.5051 1.5753 1.5753 2.3202 2.3202 6.3592 6.3592 7.1683 7.1683 8.3294 8.3294 8.7490 8.7490 9.1534 9.1534 9.5734 9.5734 k = 0.0238 0.0093 0.0000 ( 4266 PWs) bands (ev): -20.8773 -20.8773 -20.8321 -20.8321 -7.5027 -7.5027 -7.3242 -7.3242 -5.6379 -5.6379 -5.2566 -5.2566 -5.2472 -5.2472 -5.2352 -5.2352 -0.3221 -0.3221 -0.2675 -0.2675 1.4314 1.4314 1.5051 1.5051 1.5753 1.5753 2.3211 2.3211 6.3496 6.3496 7.1799 7.1799 8.3288 8.3288 8.7499 8.7499 9.1499 9.1499 9.5714 9.5714 k = 0.0476 0.0186 0.0000 ( 4266 PWs) bands (ev): -20.8771 -20.8771 -20.8323 -20.8323 -7.5019 -7.5019 -7.3249 -7.3249 -5.6366 -5.6366 -5.2587 -5.2587 -5.2451 -5.2451 -5.2370 -5.2370 -0.3221 -0.3221 -0.2675 -0.2675 1.4314 1.4314 1.5051 1.5051 1.5753 1.5753 2.3238 2.3238 6.3225 6.3225 7.2130 7.2130 8.3271 8.3271 8.7525 8.7525 9.1395 9.1395 9.5656 9.5656 k = 0.0714 0.0279 0.0000 ( 4286 PWs) bands (ev): -20.8768 -20.8768 -20.8326 -20.8326 -7.5006 -7.5006 -7.3260 -7.3260 -5.6345 -5.6345 -5.2611 -5.2611 -5.2427 -5.2427 -5.2399 -5.2399 -0.3221 -0.3221 -0.2675 -0.2675 1.4314 1.4314 1.5050 1.5050 1.5754 1.5754 2.3283 2.3283 6.2818 6.2818 7.2635 7.2635 8.3244 8.3244 8.7568 8.7568 9.1228 9.1228 9.5562 9.5562 k = 0.0952 0.0372 0.0000 ( 4290 PWs) bands (ev): -20.8765 -20.8765 -20.8329 -20.8329 -7.4988 -7.4988 -7.3274 -7.3274 -5.6316 -5.6316 -5.2636 -5.2636 -5.2439 -5.2439 -5.2401 -5.2401 -0.3221 -0.3221 -0.2676 -0.2676 1.4314 1.4314 1.5049 1.5049 1.5754 1.5754 2.3344 2.3344 6.2318 6.2318 7.3270 7.3270 8.3208 8.3208 8.7626 8.7626 9.1008 9.1008 9.5435 9.5435 k = 0.1190 0.0466 0.0000 ( 4306 PWs) bands (ev): -20.8760 -20.8760 -20.8334 -20.8334 -7.4966 -7.4966 -7.3293 -7.3293 -5.6278 -5.6278 -5.2662 -5.2662 -5.2490 -5.2490 -5.2375 -5.2375 -0.3221 -0.3221 -0.2676 -0.2676 1.4314 1.4314 1.5048 1.5048 1.5754 1.5754 2.3421 2.3421 6.1761 6.1761 7.3995 7.3995 8.3164 8.3164 8.7697 8.7697 9.0746 9.0746 9.5282 9.5282 k = 0.1429 0.0559 0.0000 ( 4310 PWs) bands (ev): -20.8754 -20.8754 -20.8340 -20.8340 -7.4939 -7.4939 -7.3317 -7.3317 -5.6233 -5.6233 -5.2687 -5.2687 -5.2552 -5.2552 -5.2350 -5.2350 -0.3221 -0.3221 -0.2677 -0.2677 1.4314 1.4314 1.5046 1.5046 1.5754 1.5754 2.3512 2.3512 6.1174 6.1174 7.4778 7.4778 8.3114 8.3114 8.7779 8.7779 9.0457 9.0457 9.5109 9.5109 k = 0.1667 0.0652 0.0000 ( 4318 PWs) bands (ev): -20.8748 -20.8748 -20.8347 -20.8347 -7.4907 -7.4907 -7.3344 -7.3344 -5.6180 -5.6180 -5.2711 -5.2711 -5.2623 -5.2623 -5.2325 -5.2325 -0.3221 -0.3221 -0.2677 -0.2677 1.4313 1.4313 1.5045 1.5045 1.5754 1.5754 2.3615 2.3615 6.0579 6.0579 7.5595 7.5595 8.3059 8.3059 8.7870 8.7870 9.0152 9.0152 9.4921 9.4921 k = 0.1905 0.0745 0.0000 ( 4318 PWs) bands (ev): -20.8740 -20.8740 -20.8354 -20.8354 -7.4871 -7.4871 -7.3374 -7.3374 -5.6120 -5.6120 -5.2734 -5.2734 -5.2703 -5.2703 -5.2302 -5.2302 -0.3221 -0.3221 -0.2678 -0.2678 1.4313 1.4313 1.5043 1.5043 1.5755 1.5755 2.3729 2.3729 5.9988 5.9988 7.6424 7.6424 8.3002 8.3002 8.7967 8.7967 8.9848 8.9848 9.4727 9.4727 k = 0.2143 0.0838 0.0000 ( 4338 PWs) bands (ev): -20.8732 -20.8732 -20.8363 -20.8363 -7.4832 -7.4832 -7.3408 -7.3408 -5.6053 -5.6053 -5.2791 -5.2791 -5.2757 -5.2757 -5.2279 -5.2279 -0.3221 -0.3221 -0.2679 -0.2679 1.4313 1.4313 1.5041 1.5041 1.5755 1.5755 2.3851 2.3851 5.9412 5.9412 7.7246 7.7246 8.2943 8.2943 8.8068 8.8068 8.9559 8.9559 9.4531 9.4531 k = 0.2381 0.0931 0.0000 ( 4338 PWs) bands (ev): -20.8723 -20.8723 -20.8372 -20.8372 -7.4789 -7.4789 -7.3446 -7.3446 -5.5979 -5.5979 -5.2886 -5.2886 -5.2778 -5.2778 -5.2258 -5.2258 -0.3221 -0.3221 -0.2680 -0.2680 1.4313 1.4313 1.5039 1.5039 1.5755 1.5755 2.3978 2.3978 5.8859 5.8859 7.8043 7.8043 8.2884 8.2884 8.8170 8.8170 8.9298 8.9298 9.4341 9.4341 k = 0.2619 0.1024 0.0000 ( 4342 PWs) bands (ev): -20.8714 -20.8714 -20.8381 -20.8381 -7.4742 -7.4742 -7.3487 -7.3487 -5.5900 -5.5900 -5.2987 -5.2987 -5.2797 -5.2797 -5.2238 -5.2238 -0.3221 -0.3221 -0.2680 -0.2680 1.4313 1.4313 1.5037 1.5037 1.5755 1.5755 2.4108 2.4108 5.8336 5.8336 7.8797 7.8797 8.2827 8.2827 8.8272 8.8272 8.9080 8.9080 9.4163 9.4163 k = 0.2857 0.1117 0.0000 ( 4342 PWs) bands (ev): -20.8704 -20.8704 -20.8391 -20.8391 -7.4693 -7.4693 -7.3530 -7.3530 -5.5816 -5.5816 -5.3092 -5.3092 -5.2815 -5.2815 -5.2219 -5.2219 -0.3221 -0.3221 -0.2681 -0.2681 1.4313 1.4313 1.5035 1.5035 1.5756 1.5756 2.4238 2.4238 5.7847 5.7847 7.9487 7.9487 8.2772 8.2772 8.8371 8.8371 8.8916 8.8916 9.4000 9.4000 k = 0.3095 0.1210 0.0000 ( 4334 PWs) bands (ev): -20.8694 -20.8694 -20.8402 -20.8402 -7.4642 -7.4642 -7.3576 -7.3576 -5.5729 -5.5729 -5.3200 -5.3200 -5.2832 -5.2832 -5.2202 -5.2202 -0.3221 -0.3221 -0.2682 -0.2682 1.4312 1.4312 1.5033 1.5033 1.5756 1.5756 2.4365 2.4365 5.7397 5.7397 8.0099 8.0099 8.2721 8.2721 8.8465 8.8465 8.8816 8.8816 9.3859 9.3859 k = 0.3333 0.1303 0.0000 ( 4346 PWs) bands (ev): -20.8683 -20.8683 -20.8412 -20.8412 -7.4590 -7.4590 -7.3623 -7.3623 -5.5639 -5.5639 -5.3310 -5.3310 -5.2846 -5.2846 -5.2187 -5.2187 -0.3221 -0.3221 -0.2683 -0.2683 1.4312 1.4312 1.5032 1.5032 1.5756 1.5756 2.4486 2.4486 5.6990 5.6990 8.0618 8.0618 8.2674 8.2674 8.8553 8.8553 8.8784 8.8784 9.3742 9.3742 k = 0.3571 0.1397 0.0000 ( 4354 PWs) bands (ev): -20.8673 -20.8673 -20.8423 -20.8423 -7.4537 -7.4537 -7.3672 -7.3672 -5.5548 -5.5548 -5.3419 -5.3419 -5.2859 -5.2859 -5.2174 -5.2174 -0.3221 -0.3221 -0.2683 -0.2683 1.4312 1.4312 1.5030 1.5030 1.5756 1.5756 2.4598 2.4598 5.6630 5.6630 8.1037 8.1037 8.2632 8.2632 8.8632 8.8632 8.8814 8.8814 9.3652 9.3652 k = 0.3810 0.1490 0.0000 ( 4350 PWs) bands (ev): -20.8663 -20.8663 -20.8433 -20.8433 -7.4484 -7.4484 -7.3720 -7.3720 -5.5459 -5.5459 -5.3523 -5.3523 -5.2870 -5.2870 -5.2162 -5.2162 -0.3221 -0.3221 -0.2684 -0.2684 1.4312 1.4312 1.5028 1.5028 1.5757 1.5757 2.4699 2.4699 5.6320 5.6320 8.1359 8.1359 8.2596 8.2596 8.8702 8.8702 8.8893 8.8893 9.3590 9.3590 k = 0.4048 0.1583 0.0000 ( 4358 PWs) bands (ev): -20.8654 -20.8654 -20.8442 -20.8442 -7.4433 -7.4433 -7.3768 -7.3768 -5.5375 -5.5375 -5.3621 -5.3621 -5.2880 -5.2880 -5.2153 -5.2153 -0.3221 -0.3221 -0.2684 -0.2684 1.4312 1.4312 1.5027 1.5027 1.5757 1.5757 2.4785 2.4785 5.6062 5.6062 8.1593 8.1593 8.2565 8.2565 8.8760 8.8760 8.9000 8.9000 9.3554 9.3554 k = 0.4286 0.1676 0.0000 ( 4350 PWs) bands (ev): -20.8646 -20.8646 -20.8450 -20.8450 -7.4386 -7.4386 -7.3812 -7.3812 -5.5301 -5.5301 -5.3706 -5.3706 -5.2887 -5.2887 -5.2146 -5.2146 -0.3221 -0.3221 -0.2685 -0.2685 1.4312 1.4312 1.5026 1.5026 1.5757 1.5757 2.4854 2.4854 5.5859 5.5859 8.1752 8.1752 8.2541 8.2541 8.8807 8.8807 8.9112 8.9112 9.3539 9.3539 k = 0.4524 0.1769 0.0000 ( 4338 PWs) bands (ev): -20.8640 -20.8640 -20.8456 -20.8456 -7.4347 -7.4347 -7.3849 -7.3849 -5.5241 -5.5241 -5.3774 -5.3774 -5.2892 -5.2892 -5.2140 -5.2140 -0.3221 -0.3221 -0.2685 -0.2685 1.4312 1.4312 1.5025 1.5025 1.5757 1.5757 2.4905 2.4905 5.5713 5.5713 8.1854 8.1854 8.2524 8.2524 8.8841 8.8841 8.9208 8.9208 9.3537 9.3537 k = 0.4762 0.1862 0.0000 ( 4338 PWs) bands (ev): -20.8635 -20.8635 -20.8461 -20.8461 -7.4320 -7.4320 -7.3875 -7.3875 -5.5202 -5.5202 -5.3818 -5.3818 -5.2895 -5.2895 -5.2137 -5.2137 -0.3221 -0.3221 -0.2685 -0.2685 1.4312 1.4312 1.5025 1.5025 1.5757 1.5757 2.4937 2.4937 5.5624 5.5624 8.1909 8.1909 8.2513 8.2513 8.8862 8.8862 8.9271 8.9271 9.3541 9.3541 k = 0.5000 0.1955 0.0000 ( 4326 PWs) bands (ev): -20.8634 -20.8634 -20.8462 -20.8462 -7.4310 -7.4310 -7.3884 -7.3884 -5.5188 -5.5188 -5.3833 -5.3833 -5.2896 -5.2896 -5.2136 -5.2136 -0.3221 -0.3221 -0.2685 -0.2685 1.4312 1.4312 1.5025 1.5025 1.5757 1.5757 2.4947 2.4947 5.5595 5.5595 8.1926 8.1926 8.2510 8.2510 8.8869 8.8869 8.9293 8.9293 9.3543 9.3543 k = 0.5000 0.1955 0.0000 ( 4326 PWs) bands (ev): -20.8634 -20.8634 -20.8462 -20.8462 -7.4310 -7.4310 -7.3884 -7.3884 -5.5188 -5.5188 -5.3833 -5.3833 -5.2896 -5.2896 -5.2136 -5.2136 -0.3221 -0.3221 -0.2685 -0.2685 1.4312 1.4312 1.5025 1.5025 1.5757 1.5757 2.4947 2.4947 5.5595 5.5595 8.1926 8.1926 8.2510 8.2510 8.8869 8.8869 8.9293 8.9293 9.3543 9.3543 k = 0.4934 0.2124 0.0181 ( 4340 PWs) bands (ev): -20.8634 -20.8634 -20.8461 -20.8461 -7.4311 -7.4311 -7.3886 -7.3886 -5.5189 -5.5189 -5.3834 -5.3834 -5.2900 -5.2900 -5.2140 -5.2140 -0.3220 -0.3220 -0.2686 -0.2686 1.4313 1.4313 1.5025 1.5025 1.5755 1.5755 2.4960 2.4960 5.5621 5.5621 8.1932 8.1932 8.2518 8.2518 8.8889 8.8889 8.9287 8.9287 9.3532 9.3532 k = 0.4868 0.2293 0.0362 ( 4344 PWs) bands (ev): -20.8632 -20.8632 -20.8460 -20.8460 -7.4315 -7.4315 -7.3890 -7.3890 -5.5193 -5.5193 -5.3837 -5.3837 -5.2913 -5.2913 -5.2151 -5.2151 -0.3218 -0.3218 -0.2687 -0.2687 1.4317 1.4317 1.5026 1.5026 1.5750 1.5750 2.4998 2.4998 5.5700 5.5700 8.1948 8.1948 8.2542 8.2542 8.8949 8.8949 8.9269 8.9269 9.3495 9.3495 k = 0.4802 0.2461 0.0543 ( 4344 PWs) bands (ev): -20.8630 -20.8630 -20.8457 -20.8457 -7.4322 -7.4322 -7.3898 -7.3898 -5.5200 -5.5200 -5.3841 -5.3841 -5.2933 -5.2933 -5.2170 -5.2170 -0.3214 -0.3214 -0.2689 -0.2689 1.4324 1.4324 1.5028 1.5028 1.5741 1.5741 2.5061 2.5061 5.5831 5.5831 8.1971 8.1971 8.2585 8.2585 8.9047 8.9047 8.9240 8.9240 9.3426 9.3426 k = 0.4736 0.2630 0.0725 ( 4346 PWs) bands (ev): -20.8627 -20.8627 -20.8453 -20.8453 -7.4332 -7.4332 -7.3908 -7.3908 -5.5209 -5.5209 -5.3848 -5.3848 -5.2960 -5.2960 -5.2195 -5.2195 -0.3208 -0.3208 -0.2691 -0.2691 1.4333 1.4333 1.5031 1.5031 1.5730 1.5730 2.5149 2.5149 5.6014 5.6014 8.1994 8.1994 8.2648 8.2648 8.9160 8.9160 8.9223 8.9223 9.3315 9.3315 k = 0.4670 0.2799 0.0906 ( 4342 PWs) bands (ev): -20.8623 -20.8623 -20.8448 -20.8448 -7.4344 -7.4344 -7.3921 -7.3921 -5.5221 -5.5221 -5.3859 -5.3859 -5.2992 -5.2992 -5.2227 -5.2227 -0.3201 -0.3201 -0.2694 -0.2694 1.4344 1.4344 1.5035 1.5035 1.5714 1.5714 2.5261 2.5261 5.6247 5.6247 8.2012 8.2012 8.2732 8.2732 8.9129 8.9129 8.9375 8.9375 9.3153 9.3153 k = 0.4604 0.2967 0.1087 ( 4348 PWs) bands (ev): -20.8618 -20.8618 -20.8442 -20.8442 -7.4359 -7.4359 -7.3937 -7.3937 -5.5237 -5.5237 -5.3874 -5.3874 -5.3028 -5.3028 -5.2265 -5.2265 -0.3193 -0.3193 -0.2698 -0.2698 1.4357 1.4357 1.5040 1.5040 1.5696 1.5696 2.5398 2.5398 5.6530 5.6530 8.2019 8.2019 8.2836 8.2836 8.9060 8.9060 8.9587 8.9587 9.2935 9.2935 k = 0.4538 0.3136 0.1268 ( 4348 PWs) bands (ev): -20.8612 -20.8612 -20.8435 -20.8435 -7.4377 -7.4377 -7.3956 -7.3956 -5.5256 -5.5256 -5.3896 -5.3896 -5.3066 -5.3066 -5.2307 -5.2307 -0.3184 -0.3184 -0.2703 -0.2703 1.4372 1.4372 1.5047 1.5047 1.5676 1.5676 2.5557 2.5557 5.6861 5.6861 8.2008 8.2008 8.2957 8.2957 8.8978 8.8978 8.9837 8.9837 9.2666 9.2666 k = 0.4472 0.3305 0.1449 ( 4344 PWs) bands (ev): -20.8605 -20.8605 -20.8428 -20.8428 -7.4397 -7.4397 -7.3977 -7.3977 -5.5279 -5.5279 -5.3925 -5.3925 -5.3104 -5.3104 -5.2353 -5.2353 -0.3174 -0.3174 -0.2707 -0.2707 1.4388 1.4388 1.5055 1.5055 1.5652 1.5652 2.5739 2.5739 5.7237 5.7237 8.1975 8.1975 8.3089 8.3089 8.8883 8.8883 9.0119 9.0119 9.2355 9.2355 k = 0.4406 0.3473 0.1630 ( 4340 PWs) bands (ev): -20.8598 -20.8598 -20.8419 -20.8419 -7.4420 -7.4420 -7.4002 -7.4002 -5.5306 -5.5306 -5.3964 -5.3964 -5.3138 -5.3138 -5.2403 -5.2403 -0.3163 -0.3163 -0.2712 -0.2712 1.4404 1.4404 1.5065 1.5065 1.5627 1.5627 2.5943 2.5943 5.7659 5.7659 8.1911 8.1911 8.3225 8.3225 8.8779 8.8779 9.0432 9.0432 9.2019 9.2019 k = 0.4340 0.3642 0.1811 ( 4336 PWs) bands (ev): -20.8590 -20.8590 -20.8409 -20.8409 -7.4445 -7.4445 -7.4028 -7.4028 -5.5337 -5.5337 -5.4014 -5.4014 -5.3168 -5.3168 -5.2454 -5.2454 -0.3152 -0.3152 -0.2717 -0.2717 1.4420 1.4420 1.5078 1.5078 1.5599 1.5599 2.6167 2.6167 5.8123 5.8123 8.1808 8.1808 8.3358 8.3358 8.8671 8.8671 9.0769 9.0769 9.1678 9.1678 k = 0.4274 0.3811 0.1993 ( 4332 PWs) bands (ev): -20.8582 -20.8582 -20.8399 -20.8399 -7.4473 -7.4473 -7.4057 -7.4057 -5.5374 -5.5374 -5.4076 -5.4076 -5.3191 -5.3191 -5.2507 -5.2507 -0.3140 -0.3140 -0.2721 -0.2721 1.4436 1.4436 1.5093 1.5093 1.5570 1.5570 2.6412 2.6412 5.8627 5.8627 8.1655 8.1655 8.3480 8.3480 8.8564 8.8564 9.1109 9.1109 9.1365 9.1365 k = 0.4208 0.3980 0.2174 ( 4320 PWs) bands (ev): -20.8573 -20.8573 -20.8388 -20.8388 -7.4503 -7.4503 -7.4089 -7.4089 -5.5414 -5.5414 -5.4149 -5.4149 -5.3206 -5.3206 -5.2559 -5.2559 -0.3129 -0.3129 -0.2726 -0.2726 1.4451 1.4451 1.5111 1.5111 1.5541 1.5541 2.6675 2.6675 5.9169 5.9169 8.1437 8.1437 8.3587 8.3587 8.8467 8.8467 9.0998 9.0998 9.1541 9.1541 k = 0.4142 0.4148 0.2355 ( 4322 PWs) bands (ev): -20.8563 -20.8563 -20.8376 -20.8376 -7.4535 -7.4535 -7.4122 -7.4122 -5.5460 -5.5460 -5.4233 -5.4233 -5.3216 -5.3216 -5.2610 -5.2610 -0.3118 -0.3118 -0.2729 -0.2729 1.4464 1.4464 1.5131 1.5131 1.5510 1.5510 2.6955 2.6955 5.9746 5.9746 8.1145 8.1145 8.3677 8.3677 8.8389 8.8389 9.0715 9.0715 9.1932 9.1932 k = 0.4076 0.4317 0.2536 ( 4322 PWs) bands (ev): -20.8553 -20.8553 -20.8364 -20.8364 -7.4569 -7.4569 -7.4158 -7.4158 -5.5511 -5.5511 -5.4325 -5.4325 -5.3219 -5.3219 -5.2659 -5.2659 -0.3108 -0.3108 -0.2732 -0.2732 1.4475 1.4475 1.5154 1.5154 1.5480 1.5480 2.7252 2.7252 6.0357 6.0357 8.0768 8.0768 8.3748 8.3748 8.8336 8.8336 9.0456 9.0456 9.2337 9.2337 k = 0.4010 0.4486 0.2717 ( 4322 PWs) bands (ev): -20.8543 -20.8543 -20.8351 -20.8351 -7.4604 -7.4604 -7.4195 -7.4195 -5.5567 -5.5567 -5.4425 -5.4425 -5.3216 -5.3216 -5.2705 -5.2705 -0.3099 -0.3099 -0.2734 -0.2734 1.4485 1.4485 1.5177 1.5177 1.5452 1.5452 2.7565 2.7565 6.0997 6.0997 8.0304 8.0304 8.3802 8.3802 8.8308 8.8308 9.0227 9.0227 9.2744 9.2744 k = 0.3945 0.4654 0.2898 ( 4318 PWs) bands (ev): -20.8533 -20.8533 -20.8338 -20.8338 -7.4642 -7.4642 -7.4234 -7.4234 -5.5627 -5.5627 -5.4531 -5.4531 -5.3210 -5.3210 -5.2747 -5.2747 -0.3091 -0.3091 -0.2734 -0.2734 1.4492 1.4492 1.5199 1.5199 1.5428 1.5428 2.7891 2.7891 6.1665 6.1665 7.9753 7.9753 8.3841 8.3841 8.8304 8.8304 9.0029 9.0029 9.3145 9.3145 k = 0.3879 0.4823 0.3079 ( 4304 PWs) bands (ev): -20.8522 -20.8522 -20.8324 -20.8324 -7.4680 -7.4680 -7.4274 -7.4274 -5.5692 -5.5692 -5.4640 -5.4640 -5.3202 -5.3202 -5.2784 -5.2784 -0.3085 -0.3085 -0.2733 -0.2733 1.4497 1.4497 1.5215 1.5215 1.5412 1.5412 2.8230 2.8230 6.2358 6.2358 7.9123 7.9123 8.3867 8.3867 8.8318 8.8318 8.9860 8.9860 9.3533 9.3533 k = 0.3813 0.4992 0.3261 ( 4300 PWs) bands (ev): -20.8511 -20.8511 -20.8310 -20.8310 -7.4720 -7.4720 -7.4316 -7.4316 -5.5760 -5.5760 -5.4752 -5.4752 -5.3191 -5.3191 -5.2816 -5.2816 -0.3081 -0.3081 -0.2730 -0.2730 1.4500 1.4500 1.5221 1.5221 1.5409 1.5409 2.8580 2.8580 6.3073 6.3073 7.8425 7.8425 8.3881 8.3881 8.8341 8.8341 8.9719 8.9719 9.3897 9.3897 k = 0.3747 0.5161 0.3442 ( 4294 PWs) bands (ev): -20.8501 -20.8501 -20.8296 -20.8296 -7.4762 -7.4762 -7.4358 -7.4358 -5.5832 -5.5832 -5.4865 -5.4865 -5.3181 -5.3181 -5.2841 -5.2841 -0.3079 -0.3079 -0.2726 -0.2726 1.4502 1.4502 1.5214 1.5214 1.5422 1.5422 2.8940 2.8940 6.3807 6.3807 7.7668 7.7668 8.3883 8.3883 8.8366 8.8366 8.9608 8.9608 9.4229 9.4229 k = 0.3681 0.5329 0.3623 ( 4296 PWs) bands (ev): -20.8490 -20.8490 -20.8282 -20.8282 -7.4803 -7.4803 -7.4400 -7.4400 -5.5906 -5.5906 -5.4978 -5.4978 -5.3171 -5.3171 -5.2860 -5.2860 -0.3078 -0.3078 -0.2720 -0.2720 1.4501 1.4501 1.5195 1.5195 1.5447 1.5447 2.9308 2.9308 6.4557 6.4557 7.6865 7.6865 8.3872 8.3872 8.8389 8.8389 8.9526 8.9526 9.4518 9.4518 k = 0.3615 0.5498 0.3804 ( 4288 PWs) bands (ev): -20.8480 -20.8480 -20.8268 -20.8268 -7.4846 -7.4846 -7.4443 -7.4443 -5.5982 -5.5982 -5.5090 -5.5090 -5.3164 -5.3164 -5.2871 -5.2871 -0.3079 -0.3079 -0.2713 -0.2713 1.4500 1.4500 1.5171 1.5171 1.5481 1.5481 2.9683 2.9683 6.5320 6.5320 7.6025 7.6025 8.3847 8.3847 8.8405 8.8405 8.9474 8.9474 9.4757 9.4757 k = 0.3549 0.5667 0.3985 ( 4292 PWs) bands (ev): -20.8469 -20.8469 -20.8254 -20.8254 -7.4888 -7.4888 -7.4485 -7.4485 -5.6059 -5.6059 -5.5199 -5.5199 -5.3159 -5.3159 -5.2874 -5.2874 -0.3081 -0.3081 -0.2705 -0.2705 1.4497 1.4497 1.5144 1.5144 1.5519 1.5519 3.0062 3.0062 6.6093 6.6093 7.5159 7.5159 8.3809 8.3809 8.8417 8.8417 8.9452 8.9452 9.4937 9.4937 k = 0.3483 0.5835 0.4166 ( 4302 PWs) bands (ev): -20.8459 -20.8459 -20.8240 -20.8240 -7.4931 -7.4931 -7.4527 -7.4527 -5.6136 -5.6136 -5.5305 -5.5305 -5.3158 -5.3158 -5.2871 -5.2871 -0.3085 -0.3085 -0.2696 -0.2696 1.4493 1.4493 1.5116 1.5116 1.5558 1.5558 3.0443 3.0443 6.6874 6.6874 7.4275 7.4275 8.3759 8.3759 8.8425 8.8425 8.9459 8.9459 9.5051 9.5051 k = 0.3417 0.6004 0.4347 ( 4302 PWs) bands (ev): -20.8450 -20.8450 -20.8226 -20.8226 -7.4973 -7.4973 -7.4568 -7.4568 -5.6213 -5.6213 -5.5407 -5.5407 -5.3160 -5.3160 -5.2860 -5.2860 -0.3089 -0.3089 -0.2686 -0.2686 1.4488 1.4488 1.5088 1.5088 1.5599 1.5599 3.0825 3.0825 6.7658 6.7658 7.3382 7.3382 8.3697 8.3697 8.8436 8.8436 8.9492 8.9492 9.5094 9.5094 k = 0.3351 0.6173 0.4529 ( 4292 PWs) bands (ev): -20.8441 -20.8441 -20.8213 -20.8213 -7.5015 -7.5015 -7.4607 -7.4607 -5.6289 -5.6289 -5.5504 -5.5504 -5.3164 -5.3164 -5.2845 -5.2845 -0.3094 -0.3094 -0.2677 -0.2677 1.4483 1.4483 1.5061 1.5061 1.5639 1.5639 3.1205 3.1205 6.8442 6.8442 7.2487 7.2487 8.3625 8.3625 8.8453 8.8453 8.9547 8.9547 9.5065 9.5065 k = 0.3285 0.6341 0.4710 ( 4288 PWs) bands (ev): -20.8433 -20.8433 -20.8200 -20.8200 -7.5056 -7.5056 -7.4645 -7.4645 -5.6362 -5.6362 -5.5595 -5.5595 -5.3170 -5.3170 -5.2825 -5.2825 -0.3099 -0.3099 -0.2667 -0.2667 1.4478 1.4478 1.5035 1.5035 1.5678 1.5678 3.1581 3.1581 6.9220 6.9220 7.1601 7.1601 8.3545 8.3545 8.8483 8.8483 8.9621 8.9621 9.4963 9.4963 k = 0.3219 0.6510 0.4891 ( 4292 PWs) bands (ev): -20.8425 -20.8425 -20.8188 -20.8188 -7.5095 -7.5095 -7.4680 -7.4680 -5.6434 -5.6434 -5.5680 -5.5680 -5.3177 -5.3177 -5.2803 -5.2803 -0.3105 -0.3105 -0.2657 -0.2657 1.4473 1.4473 1.5011 1.5011 1.5716 1.5716 3.1949 3.1949 6.9955 6.9955 7.0764 7.0764 8.3462 8.3462 8.8527 8.8527 8.9712 8.9712 9.4792 9.4792 k = 0.3153 0.6679 0.5072 ( 4304 PWs) bands (ev): -20.8418 -20.8418 -20.8176 -20.8176 -7.5133 -7.5133 -7.4713 -7.4713 -5.6502 -5.6502 -5.5758 -5.5758 -5.3185 -5.3185 -5.2778 -5.2778 -0.3111 -0.3111 -0.2647 -0.2647 1.4468 1.4468 1.4988 1.4988 1.5752 1.5752 3.2307 3.2307 6.9779 6.9779 7.0847 7.0847 8.3378 8.3378 8.8589 8.8589 8.9817 8.9817 9.4555 9.4555 k = 0.3087 0.6848 0.5253 ( 4306 PWs) bands (ev): -20.8411 -20.8411 -20.8165 -20.8165 -7.5170 -7.5170 -7.4743 -7.4743 -5.6567 -5.6567 -5.5829 -5.5829 -5.3194 -5.3194 -5.2753 -5.2753 -0.3116 -0.3116 -0.2638 -0.2638 1.4463 1.4463 1.4968 1.4968 1.5786 1.5786 3.2651 3.2651 6.8965 6.8965 7.1583 7.1583 8.3297 8.3297 8.8668 8.8668 8.9934 8.9934 9.4261 9.4261 k = 0.3021 0.7016 0.5434 ( 4298 PWs) bands (ev): -20.8406 -20.8406 -20.8154 -20.8154 -7.5205 -7.5205 -7.4770 -7.4770 -5.6628 -5.6628 -5.5892 -5.5892 -5.3203 -5.3203 -5.2726 -5.2726 -0.3122 -0.3122 -0.2629 -0.2629 1.4458 1.4458 1.4949 1.4949 1.5817 1.5817 3.2978 3.2978 6.8157 6.8157 7.2329 7.2329 8.3221 8.3221 8.8761 8.8761 9.0060 9.0060 9.3917 9.3917 k = 0.2955 0.7185 0.5615 ( 4300 PWs) bands (ev): -20.8401 -20.8401 -20.8145 -20.8145 -7.5238 -7.5238 -7.4793 -7.4793 -5.6685 -5.6685 -5.5946 -5.5946 -5.3213 -5.3213 -5.2699 -5.2699 -0.3126 -0.3126 -0.2621 -0.2621 1.4454 1.4454 1.4933 1.4933 1.5845 1.5845 3.3283 3.3283 6.7379 6.7379 7.3063 7.3063 8.3155 8.3155 8.8864 8.8864 9.0191 9.0191 9.3538 9.3538 k = 0.2889 0.7354 0.5797 ( 4306 PWs) bands (ev): -20.8398 -20.8398 -20.8136 -20.8136 -7.5268 -7.5268 -7.4812 -7.4812 -5.6738 -5.6738 -5.5992 -5.5992 -5.3223 -5.3223 -5.2672 -5.2672 -0.3131 -0.3131 -0.2614 -0.2614 1.4450 1.4450 1.4919 1.4919 1.5870 1.5870 3.3563 3.3563 6.6641 6.6641 7.3783 7.3783 8.3102 8.3102 8.8966 8.8966 9.0326 9.0326 9.3140 9.3140 k = 0.2823 0.7522 0.5978 ( 4300 PWs) bands (ev): -20.8395 -20.8395 -20.8127 -20.8127 -7.5296 -7.5296 -7.4827 -7.4827 -5.6786 -5.6786 -5.6029 -5.6029 -5.3234 -5.3234 -5.2645 -5.2645 -0.3134 -0.3134 -0.2608 -0.2608 1.4447 1.4447 1.4907 1.4907 1.5892 1.5892 3.3814 3.3814 6.5948 6.5948 7.4484 7.4484 8.3062 8.3062 8.9047 8.9047 9.0457 9.0457 9.2753 9.2753 k = 0.2757 0.7691 0.6159 ( 4296 PWs) bands (ev): -20.8393 -20.8393 -20.8120 -20.8120 -7.5321 -7.5321 -7.4837 -7.4837 -5.6829 -5.6829 -5.6056 -5.6056 -5.3245 -5.3245 -5.2619 -5.2619 -0.3137 -0.3137 -0.2603 -0.2603 1.4445 1.4445 1.4898 1.4898 1.5910 1.5910 3.4032 3.4032 6.5306 6.5306 7.5165 7.5165 8.3040 8.3040 8.9074 8.9074 9.0575 9.0575 9.2420 9.2420 k = 0.2691 0.7860 0.6340 ( 4304 PWs) bands (ev): -20.8393 -20.8393 -20.8114 -20.8114 -7.5344 -7.5344 -7.4842 -7.4842 -5.6867 -5.6867 -5.6074 -5.6074 -5.3257 -5.3257 -5.2593 -5.2593 -0.3139 -0.3139 -0.2598 -0.2598 1.4444 1.4444 1.4891 1.4891 1.5924 1.5924 3.4212 3.4212 6.4721 6.4721 7.5823 7.5823 8.3036 8.3036 8.9000 8.9000 9.0671 9.0671 9.2201 9.2201 k = 0.2691 0.7860 0.6340 ( 4304 PWs) bands (ev): -20.8393 -20.8393 -20.8114 -20.8114 -7.5344 -7.5344 -7.4842 -7.4842 -5.6867 -5.6867 -5.6074 -5.6074 -5.3257 -5.3257 -5.2593 -5.2593 -0.3139 -0.3139 -0.2598 -0.2598 1.4444 1.4444 1.4891 1.4891 1.5924 1.5924 3.4212 3.4212 6.4721 6.4721 7.5823 7.5823 8.3036 8.3036 8.9000 8.9000 9.0671 9.0671 9.2201 9.2201 k = 0.2446 0.7815 0.6388 ( 4310 PWs) bands (ev): -20.8393 -20.8393 -20.8112 -20.8112 -7.5349 -7.5349 -7.4843 -7.4843 -5.6877 -5.6877 -5.6077 -5.6077 -5.3260 -5.3260 -5.2587 -5.2587 -0.3140 -0.3140 -0.2597 -0.2597 1.4444 1.4444 1.4890 1.4890 1.5927 1.5927 3.4253 3.4253 6.4565 6.4565 7.6007 7.6007 8.3040 8.3040 8.8955 8.8955 9.0708 9.0708 9.2152 9.2152 k = 0.2202 0.7771 0.6435 ( 4316 PWs) bands (ev): -20.8393 -20.8393 -20.8111 -20.8111 -7.5356 -7.5356 -7.4842 -7.4842 -5.6886 -5.6886 -5.6080 -5.6080 -5.3262 -5.3262 -5.2580 -5.2580 -0.3140 -0.3140 -0.2596 -0.2596 1.4444 1.4444 1.4889 1.4889 1.5930 1.5930 3.4292 3.4292 6.4395 6.4395 7.6211 7.6211 8.3051 8.3051 8.8899 8.8899 9.0767 9.0767 9.2082 9.2082 k = 0.1957 0.7726 0.6483 ( 4316 PWs) bands (ev): -20.8393 -20.8393 -20.8109 -20.8109 -7.5362 -7.5362 -7.4841 -7.4841 -5.6896 -5.6896 -5.6082 -5.6082 -5.3264 -5.3264 -5.2573 -5.2573 -0.3140 -0.3140 -0.2595 -0.2595 1.4444 1.4444 1.4888 1.4888 1.5932 1.5932 3.4330 3.4330 6.4220 6.4220 7.6423 7.6423 8.3069 8.3069 8.8842 8.8842 9.0840 9.0840 9.1994 9.1994 k = 0.1713 0.7682 0.6531 ( 4316 PWs) bands (ev): -20.8394 -20.8394 -20.8107 -20.8107 -7.5368 -7.5368 -7.4840 -7.4840 -5.6905 -5.6905 -5.6083 -5.6083 -5.3265 -5.3265 -5.2567 -5.2567 -0.3140 -0.3140 -0.2594 -0.2594 1.4444 1.4444 1.4887 1.4887 1.5935 1.5935 3.4364 3.4364 6.4047 6.4047 7.6633 7.6633 8.3091 8.3091 8.8791 8.8791 9.0915 9.0915 9.1894 9.1894 k = 0.1468 0.7638 0.6579 ( 4309 PWs) bands (ev): -20.8394 -20.8394 -20.8106 -20.8106 -7.5373 -7.5373 -7.4838 -7.4838 -5.6914 -5.6914 -5.6085 -5.6085 -5.3266 -5.3266 -5.2562 -5.2562 -0.3140 -0.3140 -0.2593 -0.2593 1.4444 1.4444 1.4887 1.4887 1.5937 1.5937 3.4396 3.4396 6.3884 6.3884 7.6832 7.6832 8.3118 8.3118 8.8750 8.8750 9.0980 9.0980 9.1793 9.1793 k = 0.1223 0.7593 0.6626 ( 4309 PWs) bands (ev): -20.8395 -20.8395 -20.8105 -20.8105 -7.5379 -7.5379 -7.4836 -7.4836 -5.6921 -5.6921 -5.6086 -5.6086 -5.3266 -5.3266 -5.2557 -5.2557 -0.3141 -0.3141 -0.2593 -0.2593 1.4444 1.4444 1.4887 1.4887 1.5939 1.5939 3.4423 3.4423 6.3736 6.3736 7.7013 7.7013 8.3148 8.3148 8.8722 8.8722 9.1022 9.1022 9.1706 9.1706 k = 0.0979 0.7549 0.6674 ( 4305 PWs) bands (ev): -20.8396 -20.8396 -20.8103 -20.8103 -7.5383 -7.5383 -7.4835 -7.4835 -5.6928 -5.6928 -5.6087 -5.6087 -5.3266 -5.3266 -5.2554 -5.2554 -0.3141 -0.3141 -0.2592 -0.2592 1.4444 1.4444 1.4887 1.4887 1.5940 1.5940 3.4446 3.4446 6.3609 6.3609 7.7169 7.7169 8.3177 8.3177 8.8707 8.8707 9.1027 9.1027 9.1649 9.1649 k = 0.0734 0.7504 0.6722 ( 4307 PWs) bands (ev): -20.8396 -20.8396 -20.8102 -20.8102 -7.5387 -7.5387 -7.4833 -7.4833 -5.6933 -5.6933 -5.6087 -5.6087 -5.3266 -5.3266 -5.2551 -5.2551 -0.3141 -0.3141 -0.2592 -0.2592 1.4444 1.4444 1.4886 1.4886 1.5941 1.5941 3.4465 3.4465 6.3506 6.3506 7.7295 7.7295 8.3203 8.3203 8.8703 8.8703 9.0997 9.0997 9.1627 9.1627 k = 0.0489 0.7460 0.6769 ( 4311 PWs) bands (ev): -20.8396 -20.8396 -20.8102 -20.8102 -7.5389 -7.5389 -7.4832 -7.4832 -5.6937 -5.6937 -5.6088 -5.6088 -5.3265 -5.3265 -5.2548 -5.2548 -0.3141 -0.3141 -0.2591 -0.2591 1.4444 1.4444 1.4886 1.4886 1.5942 1.5942 3.4478 3.4478 6.3430 6.3430 7.7387 7.7387 8.3225 8.3225 8.8706 8.8706 9.0951 9.0951 9.1627 9.1627 k = 0.0245 0.7415 0.6817 ( 4321 PWs) bands (ev): -20.8397 -20.8397 -20.8101 -20.8101 -7.5391 -7.5391 -7.4832 -7.4832 -5.6939 -5.6939 -5.6088 -5.6088 -5.3265 -5.3265 -5.2547 -5.2547 -0.3141 -0.3141 -0.2591 -0.2591 1.4444 1.4444 1.4886 1.4886 1.5943 1.5943 3.4487 3.4487 6.3383 6.3383 7.7444 7.7444 8.3238 8.3238 8.8710 8.8710 9.0913 9.0913 9.1634 9.1634 k = 0.0000 0.7371 0.6865 ( 4316 PWs) bands (ev): -20.8397 -20.8397 -20.8101 -20.8101 -7.5391 -7.5391 -7.4832 -7.4832 -5.6940 -5.6940 -5.6088 -5.6088 -5.3265 -5.3265 -5.2547 -5.2547 -0.3141 -0.3141 -0.2591 -0.2591 1.4444 1.4444 1.4886 1.4886 1.5943 1.5943 3.4489 3.4489 6.3368 6.3368 7.7463 7.7463 8.3243 8.3243 8.8712 8.8712 9.0899 9.0899 9.1638 9.1638 k = 0.0000 0.7371 0.6865 ( 4316 PWs) bands (ev): -20.8397 -20.8397 -20.8101 -20.8101 -7.5391 -7.5391 -7.4832 -7.4832 -5.6940 -5.6940 -5.6088 -5.6088 -5.3265 -5.3265 -5.2547 -5.2547 -0.3141 -0.3141 -0.2591 -0.2591 1.4444 1.4444 1.4886 1.4886 1.5943 1.5943 3.4489 3.4489 6.3368 6.3368 7.7463 7.7463 8.3243 8.3243 8.8712 8.8712 9.0899 9.0899 9.1638 9.1638 k = 0.0066 0.7203 0.7045 ( 4312 PWs) bands (ev): -20.8396 -20.8396 -20.8101 -20.8101 -7.5392 -7.5392 -7.4832 -7.4832 -5.6939 -5.6939 -5.6088 -5.6088 -5.3271 -5.3271 -5.2551 -5.2551 -0.3139 -0.3139 -0.2590 -0.2590 1.4448 1.4448 1.4886 1.4886 1.5943 1.5943 3.4492 3.4492 6.3390 6.3390 7.7464 7.7464 8.3226 8.3226 8.8669 8.8669 9.0888 9.0888 9.1647 9.1647 k = 0.0132 0.7034 0.7226 ( 4310 PWs) bands (ev): -20.8395 -20.8395 -20.8099 -20.8099 -7.5395 -7.5395 -7.4835 -7.4835 -5.6937 -5.6937 -5.6089 -5.6089 -5.3290 -5.3290 -5.2563 -5.2563 -0.3135 -0.3135 -0.2589 -0.2589 1.4457 1.4457 1.4886 1.4886 1.5944 1.5944 3.4500 3.4500 6.3458 6.3458 7.7468 7.7468 8.3172 8.3172 8.8544 8.8544 9.0857 9.0857 9.1674 9.1674 k = 0.0197 0.6866 0.7407 ( 4304 PWs) bands (ev): -20.8392 -20.8392 -20.8097 -20.8097 -7.5400 -7.5400 -7.4839 -7.4839 -5.6933 -5.6933 -5.6090 -5.6090 -5.3321 -5.3321 -5.2582 -5.2582 -0.3128 -0.3128 -0.2586 -0.2586 1.4474 1.4474 1.4886 1.4886 1.5945 1.5945 3.4513 3.4513 6.3571 6.3571 7.7473 7.7473 8.3081 8.3081 8.8345 8.8345 9.0809 9.0809 9.1718 9.1718 k = 0.0263 0.6698 0.7587 ( 4302 PWs) bands (ev): -20.8389 -20.8389 -20.8093 -20.8093 -7.5406 -7.5406 -7.4845 -7.4845 -5.6928 -5.6928 -5.6092 -5.6092 -5.3363 -5.3363 -5.2610 -5.2610 -0.3119 -0.3119 -0.2582 -0.2582 1.4496 1.4496 1.4886 1.4886 1.5947 1.5947 3.4532 3.4532 6.3726 6.3726 7.7474 7.7474 8.2948 8.2948 8.8084 8.8084 9.0748 9.0748 9.1779 9.1779 k = 0.0329 0.6530 0.7768 ( 4306 PWs) bands (ev): -20.8385 -20.8385 -20.8089 -20.8089 -7.5415 -7.5415 -7.4852 -7.4852 -5.6921 -5.6921 -5.6094 -5.6094 -5.3418 -5.3418 -5.2644 -5.2644 -0.3106 -0.3106 -0.2577 -0.2577 1.4524 1.4524 1.4887 1.4887 1.5949 1.5949 3.4557 3.4557 6.3923 6.3923 7.7467 7.7467 8.2770 8.2770 8.7774 8.7774 9.0679 9.0679 9.1861 9.1861 k = 0.0395 0.6362 0.7949 ( 4312 PWs) bands (ev): -20.8379 -20.8379 -20.8084 -20.8084 -7.5425 -7.5425 -7.4862 -7.4862 -5.6913 -5.6913 -5.6097 -5.6097 -5.3483 -5.3483 -5.2684 -5.2684 -0.3092 -0.3092 -0.2571 -0.2571 1.4558 1.4558 1.4887 1.4887 1.5952 1.5952 3.4587 3.4587 6.4159 6.4159 7.7447 7.7447 8.2543 8.2543 8.7428 8.7428 9.0609 9.0609 9.1972 9.1972 k = 0.0461 0.6193 0.8129 ( 4308 PWs) bands (ev): -20.8373 -20.8373 -20.8078 -20.8078 -7.5437 -7.5437 -7.4872 -7.4872 -5.6904 -5.6904 -5.6101 -5.6101 -5.3559 -5.3559 -5.2730 -5.2730 -0.3075 -0.3075 -0.2565 -0.2565 1.4597 1.4597 1.4888 1.4888 1.5956 1.5956 3.4623 3.4623 6.4431 6.4431 7.7408 7.7408 8.2265 8.2265 8.7057 8.7057 9.0546 9.0546 9.2118 9.2118 k = 0.0526 0.6025 0.8310 ( 4312 PWs) bands (ev): -20.8366 -20.8366 -20.8071 -20.8071 -7.5451 -7.5451 -7.4885 -7.4885 -5.6894 -5.6894 -5.6107 -5.6107 -5.3644 -5.3644 -5.2782 -5.2782 -0.3055 -0.3055 -0.2557 -0.2557 1.4639 1.4639 1.4891 1.4891 1.5960 1.5960 3.4665 3.4665 6.4735 6.4735 7.7342 7.7342 8.1935 8.1935 8.6671 8.6671 9.0499 9.0499 9.2306 9.2306 k = 0.0592 0.5857 0.8491 ( 4304 PWs) bands (ev): -20.8359 -20.8359 -20.8063 -20.8063 -7.5467 -7.5467 -7.4899 -7.4899 -5.6882 -5.6882 -5.6114 -5.6114 -5.3738 -5.3738 -5.2837 -5.2837 -0.3034 -0.3034 -0.2549 -0.2549 1.4683 1.4683 1.4896 1.4896 1.5966 1.5966 3.4714 3.4714 6.5069 6.5069 7.7246 7.7246 8.1556 8.1556 8.6279 8.6279 9.0472 9.0472 9.2539 9.2539 k = 0.0658 0.5689 0.8671 ( 4302 PWs) bands (ev): -20.8350 -20.8350 -20.8055 -20.8055 -7.5484 -7.5484 -7.4915 -7.4915 -5.6870 -5.6870 -5.6123 -5.6123 -5.3840 -5.3840 -5.2895 -5.2895 -0.3011 -0.3011 -0.2540 -0.2540 1.4726 1.4726 1.4906 1.4906 1.5972 1.5972 3.4768 3.4768 6.5426 6.5426 7.7114 7.7114 8.1131 8.1131 8.5887 8.5887 9.0471 9.0471 9.2821 9.2821 k = 0.0724 0.5520 0.8852 ( 4302 PWs) bands (ev): -20.8341 -20.8341 -20.8046 -20.8046 -7.5503 -7.5503 -7.4932 -7.4932 -5.6857 -5.6857 -5.6134 -5.6134 -5.3950 -5.3950 -5.2956 -5.2956 -0.2986 -0.2986 -0.2531 -0.2531 1.4762 1.4762 1.4926 1.4926 1.5980 1.5980 3.4830 3.4830 6.5801 6.5801 7.6945 7.6945 8.0668 8.0668 8.5503 8.5503 9.0496 9.0496 9.3152 9.3152 k = 0.0789 0.5352 0.9033 ( 4302 PWs) bands (ev): -20.8332 -20.8332 -20.8036 -20.8036 -7.5524 -7.5524 -7.4951 -7.4951 -5.6843 -5.6843 -5.6147 -5.6147 -5.4066 -5.4066 -5.3018 -5.3018 -0.2959 -0.2959 -0.2521 -0.2521 1.4787 1.4787 1.4960 1.4960 1.5988 1.5988 3.4897 3.4897 6.6189 6.6189 7.6736 7.6736 8.0173 8.0173 8.5131 8.5131 9.0546 9.0546 9.3531 9.3531 k = 0.0855 0.5184 0.9213 ( 4308 PWs) bands (ev): -20.8321 -20.8321 -20.8026 -20.8026 -7.5546 -7.5546 -7.4971 -7.4971 -5.6828 -5.6828 -5.6163 -5.6163 -5.4187 -5.4187 -5.3080 -5.3080 -0.2931 -0.2931 -0.2510 -0.2510 1.4801 1.4801 1.5008 1.5008 1.5999 1.5999 3.4972 3.4972 6.6582 6.6582 7.6489 7.6489 7.9656 7.9656 8.4779 8.4779 9.0616 9.0616 9.3955 9.3955 k = 0.0921 0.5016 0.9394 ( 4306 PWs) bands (ev): -20.8311 -20.8311 -20.8015 -20.8015 -7.5569 -7.5569 -7.4993 -7.4993 -5.6813 -5.6813 -5.6182 -5.6182 -5.4312 -5.4312 -5.3142 -5.3142 -0.2903 -0.2903 -0.2500 -0.2500 1.4806 1.4806 1.5066 1.5066 1.6010 1.6010 3.5054 3.5054 6.6972 6.6972 7.6207 7.6207 7.9125 7.9125 8.4453 8.4453 9.0700 9.0700 9.4420 9.4420 k = 0.0987 0.4847 0.9575 ( 4304 PWs) bands (ev): -20.8300 -20.8300 -20.8004 -20.8004 -7.5593 -7.5593 -7.5015 -7.5015 -5.6798 -5.6798 -5.6204 -5.6204 -5.4440 -5.4440 -5.3202 -5.3202 -0.2873 -0.2873 -0.2489 -0.2489 1.4806 1.4806 1.5129 1.5129 1.6024 1.6024 3.5142 3.5142 6.7350 6.7350 7.5894 7.5894 7.8586 7.8586 8.4159 8.4159 9.0792 9.0792 9.4919 9.4919 k = 0.1053 0.4679 0.9755 ( 4306 PWs) bands (ev): -20.8288 -20.8288 -20.7993 -20.7993 -7.5619 -7.5619 -7.5039 -7.5039 -5.6783 -5.6783 -5.6228 -5.6228 -5.4571 -5.4571 -5.3259 -5.3259 -0.2843 -0.2843 -0.2478 -0.2478 1.4803 1.4803 1.5193 1.5193 1.6040 1.6040 3.5238 3.5238 6.7708 6.7708 7.5556 7.5556 7.8048 7.8048 8.3906 8.3906 9.0883 9.0883 9.5446 9.5446 k = 0.1118 0.4511 0.9936 ( 4304 PWs) bands (ev): -20.8277 -20.8277 -20.7981 -20.7981 -7.5646 -7.5646 -7.5064 -7.5064 -5.6769 -5.6769 -5.6255 -5.6255 -5.4703 -5.4703 -5.3314 -5.3314 -0.2813 -0.2813 -0.2466 -0.2466 1.4799 1.4799 1.5258 1.5258 1.6059 1.6059 3.5340 3.5340 6.8034 6.8034 7.5199 7.5199 7.7515 7.7515 8.3701 8.3701 9.0969 9.0969 9.5991 9.5991 k = 0.1184 0.4343 1.0117 ( 4296 PWs) bands (ev): -20.8265 -20.8265 -20.7969 -20.7969 -7.5673 -7.5673 -7.5090 -7.5090 -5.6756 -5.6756 -5.6284 -5.6284 -5.4835 -5.4835 -5.3364 -5.3364 -0.2783 -0.2783 -0.2455 -0.2455 1.4794 1.4794 1.5322 1.5322 1.6081 1.6081 3.5449 3.5449 6.8318 6.8318 7.4831 7.4831 7.6992 7.6992 8.3553 8.3553 9.1045 9.1045 9.6543 9.6543 k = 0.1250 0.4174 1.0297 ( 4288 PWs) bands (ev): -20.8253 -20.8253 -20.7958 -20.7958 -7.5701 -7.5701 -7.5117 -7.5117 -5.6744 -5.6744 -5.6315 -5.6315 -5.4966 -5.4966 -5.3411 -5.3411 -0.2753 -0.2753 -0.2443 -0.2443 1.4788 1.4788 1.5382 1.5382 1.6107 1.6107 3.5563 3.5563 6.8552 6.8552 7.4460 7.4460 7.6482 7.6482 8.3470 8.3470 9.1107 9.1107 9.7089 9.7089 k = 0.1316 0.4006 1.0478 ( 4298 PWs) bands (ev): -20.8241 -20.8241 -20.7946 -20.7946 -7.5730 -7.5730 -7.5145 -7.5145 -5.6735 -5.6735 -5.6347 -5.6347 -5.5096 -5.5096 -5.3453 -5.3453 -0.2724 -0.2724 -0.2431 -0.2431 1.4781 1.4781 1.5439 1.5439 1.6136 1.6136 3.5684 3.5684 6.8725 6.8725 7.4093 7.4093 7.5989 7.5989 8.3459 8.3459 9.1154 9.1154 9.7614 9.7614 k = 0.1382 0.3838 1.0659 ( 4296 PWs) bands (ev): -20.8229 -20.8229 -20.7934 -20.7934 -7.5758 -7.5758 -7.5172 -7.5172 -5.6729 -5.6729 -5.6378 -5.6378 -5.5224 -5.5224 -5.3490 -5.3490 -0.2695 -0.2695 -0.2419 -0.2419 1.4774 1.4774 1.5491 1.5491 1.6170 1.6170 3.5810 3.5810 6.8834 6.8834 7.3735 7.3735 7.5514 7.5514 8.3525 8.3525 9.1186 9.1186 9.8101 9.8101 k = 0.1447 0.3670 1.0839 ( 4302 PWs) bands (ev): -20.8217 -20.8217 -20.7922 -20.7922 -7.5787 -7.5787 -7.5200 -7.5200 -5.6728 -5.6728 -5.6407 -5.6407 -5.5348 -5.5348 -5.3523 -5.3523 -0.2668 -0.2668 -0.2407 -0.2407 1.4767 1.4767 1.5536 1.5536 1.6207 1.6207 3.5940 3.5940 6.8874 6.8874 7.3393 7.3393 7.5058 7.5058 8.3670 8.3670 9.1203 9.1203 9.8533 9.8533 k = 0.1513 0.3501 1.1020 ( 4304 PWs) bands (ev): -20.8206 -20.8206 -20.7911 -20.7911 -7.5816 -7.5816 -7.5228 -7.5228 -5.6733 -5.6733 -5.6432 -5.6432 -5.5467 -5.5467 -5.3552 -5.3552 -0.2642 -0.2642 -0.2395 -0.2395 1.4760 1.4760 1.5576 1.5576 1.6249 1.6249 3.6074 3.6074 6.8850 6.8850 7.3070 7.3070 7.4623 7.4623 8.3893 8.3893 9.1207 9.1207 9.8891 9.8891 k = 0.1579 0.3333 1.1201 ( 4306 PWs) bands (ev): -20.8195 -20.8195 -20.7900 -20.7900 -7.5844 -7.5844 -7.5256 -7.5256 -5.6745 -5.6745 -5.6452 -5.6452 -5.5582 -5.5582 -5.3576 -5.3576 -0.2618 -0.2618 -0.2382 -0.2382 1.4752 1.4752 1.5610 1.5610 1.6293 1.6293 3.6210 3.6210 6.8766 6.8766 7.2766 7.2766 7.4210 7.4210 8.4193 8.4193 9.1200 9.1200 9.9157 9.9157 k = 0.1645 0.3165 1.1381 ( 4304 PWs) bands (ev): -20.8184 -20.8184 -20.7889 -20.7889 -7.5872 -7.5872 -7.5283 -7.5283 -5.6764 -5.6764 -5.6465 -5.6465 -5.5691 -5.5691 -5.3596 -5.3596 -0.2595 -0.2595 -0.2369 -0.2369 1.4745 1.4745 1.5638 1.5638 1.6339 1.6339 3.6348 3.6348 6.8632 6.8632 7.2481 7.2481 7.3820 7.3820 8.4562 8.4562 9.1184 9.1184 9.8897 9.8897 k = 0.1711 0.2997 1.1562 ( 4302 PWs) bands (ev): -20.8174 -20.8174 -20.7879 -20.7879 -7.5898 -7.5898 -7.5309 -7.5309 -5.6790 -5.6790 -5.6473 -5.6473 -5.5793 -5.5793 -5.3612 -5.3612 -0.2575 -0.2575 -0.2356 -0.2356 1.4738 1.4738 1.5662 1.5662 1.6387 1.6387 3.6486 3.6486 6.8461 6.8461 7.2214 7.2214 7.3455 7.3455 8.4995 8.4995 9.1162 9.1162 9.8120 9.8120 k = 0.1776 0.2828 1.1742 ( 4296 PWs) bands (ev): -20.8164 -20.8164 -20.7869 -20.7869 -7.5924 -7.5924 -7.5335 -7.5335 -5.6820 -5.6820 -5.6477 -5.6477 -5.5888 -5.5888 -5.3626 -5.3626 -0.2557 -0.2557 -0.2343 -0.2343 1.4732 1.4732 1.5681 1.5681 1.6434 1.6434 3.6621 3.6621 6.8265 6.8265 7.1962 7.1962 7.3114 7.3114 8.5482 8.5482 9.1137 9.1137 9.7373 9.7373 k = 0.1842 0.2660 1.1923 ( 4302 PWs) bands (ev): -20.8155 -20.8155 -20.7860 -20.7860 -7.5948 -7.5948 -7.5359 -7.5359 -5.6853 -5.6853 -5.6479 -5.6479 -5.5975 -5.5975 -5.3636 -5.3636 -0.2541 -0.2541 -0.2330 -0.2330 1.4725 1.4725 1.5697 1.5697 1.6480 1.6480 3.6754 3.6754 6.8054 6.8054 7.1726 7.1726 7.2800 7.2800 8.6014 8.6014 9.1110 9.1110 9.6671 9.6672 k = 0.1908 0.2492 1.2104 ( 4298 PWs) bands (ev): -20.8146 -20.8146 -20.7851 -20.7851 -7.5971 -7.5971 -7.5382 -7.5382 -5.6887 -5.6887 -5.6481 -5.6481 -5.6052 -5.6052 -5.3644 -5.3644 -0.2527 -0.2527 -0.2317 -0.2317 1.4719 1.4719 1.5710 1.5710 1.6524 1.6524 3.6882 3.6882 6.7840 6.7840 7.1505 7.1505 7.2513 7.2513 8.6582 8.6582 9.1085 9.1085 9.6020 9.6020 k = 0.1974 0.2324 1.2284 ( 4304 PWs) bands (ev): -20.8139 -20.8139 -20.7844 -20.7844 -7.5992 -7.5992 -7.5403 -7.5403 -5.6919 -5.6919 -5.6483 -5.6483 -5.6120 -5.6120 -5.3651 -5.3651 -0.2515 -0.2515 -0.2304 -0.2304 1.4714 1.4714 1.5720 1.5720 1.6566 1.6566 3.7002 3.7002 6.7630 6.7630 7.1300 7.1300 7.2255 7.2255 8.7177 8.7177 9.1064 9.1064 9.5423 9.5423 k = 0.2039 0.2155 1.2465 ( 4302 PWs) bands (ev): -20.8132 -20.8132 -20.7837 -20.7837 -7.6011 -7.6011 -7.5422 -7.5422 -5.6950 -5.6950 -5.6488 -5.6488 -5.6177 -5.6177 -5.3655 -5.3655 -0.2504 -0.2504 -0.2293 -0.2293 1.4709 1.4709 1.5728 1.5728 1.6603 1.6603 3.7114 3.7114 6.7431 6.7431 7.1113 7.1113 7.2025 7.2025 8.7787 8.7787 9.1049 9.1049 9.4883 9.4883 k = 0.2105 0.1987 1.2646 ( 4302 PWs) bands (ev): -20.8126 -20.8126 -20.7830 -20.7830 -7.6028 -7.6028 -7.5439 -7.5439 -5.6979 -5.6979 -5.6496 -5.6496 -5.6222 -5.6222 -5.3658 -5.3658 -0.2496 -0.2496 -0.2282 -0.2282 1.4705 1.4705 1.5735 1.5735 1.6637 1.6637 3.7216 3.7216 6.7250 6.7250 7.0945 7.0945 7.1825 7.1825 8.8401 8.8401 9.1042 9.1042 9.4403 9.4403 k = 0.2171 0.1819 1.2826 ( 4308 PWs) bands (ev): -20.8120 -20.8120 -20.7825 -20.7825 -7.6043 -7.6043 -7.5454 -7.5454 -5.7003 -5.7003 -5.6508 -5.6508 -5.6255 -5.6255 -5.3660 -5.3660 -0.2489 -0.2489 -0.2273 -0.2273 1.4701 1.4701 1.5740 1.5740 1.6666 1.6666 3.7305 3.7305 6.7090 6.7090 7.0799 7.0799 7.1654 7.1654 8.9004 8.9004 9.1042 9.1042 9.3987 9.3987 k = 0.2237 0.1651 1.3007 ( 4304 PWs) bands (ev): -20.8116 -20.8116 -20.7821 -20.7821 -7.6055 -7.6055 -7.5466 -7.5466 -5.7024 -5.7024 -5.6522 -5.6522 -5.6279 -5.6279 -5.3662 -5.3662 -0.2483 -0.2483 -0.2265 -0.2265 1.4698 1.4698 1.5743 1.5743 1.6690 1.6690 3.7381 3.7381 6.6954 6.6954 7.0676 7.0676 7.1514 7.1514 8.9579 8.9579 9.1049 9.1049 9.3638 9.3638 k = 0.2303 0.1482 1.3188 ( 4304 PWs) bands (ev): -20.8113 -20.8113 -20.7817 -20.7817 -7.6065 -7.6065 -7.5476 -7.5476 -5.7041 -5.7041 -5.6535 -5.6535 -5.6294 -5.6294 -5.3663 -5.3663 -0.2479 -0.2479 -0.2258 -0.2258 1.4696 1.4696 1.5746 1.5746 1.6709 1.6709 3.7441 3.7441 6.6846 6.6846 7.0578 7.0578 7.1405 7.1405 9.0100 9.0100 9.1061 9.1061 9.3362 9.3362 k = 0.2368 0.1314 1.3368 ( 4302 PWs) bands (ev): -20.8110 -20.8110 -20.7815 -20.7815 -7.6072 -7.6072 -7.5483 -7.5483 -5.7053 -5.7053 -5.6547 -5.6547 -5.6303 -5.6303 -5.3663 -5.3663 -0.2476 -0.2476 -0.2254 -0.2254 1.4694 1.4694 1.5748 1.5748 1.6723 1.6723 3.7485 3.7485 6.6768 6.6768 7.0508 7.0508 7.1327 7.1327 9.0532 9.0532 9.1070 9.1070 9.3165 9.3165 k = 0.2434 0.1146 1.3549 ( 4306 PWs) bands (ev): -20.8109 -20.8109 -20.7813 -20.7813 -7.6076 -7.6076 -7.5487 -7.5487 -5.7061 -5.7061 -5.6554 -5.6554 -5.6307 -5.6307 -5.3663 -5.3663 -0.2475 -0.2475 -0.2251 -0.2251 1.4693 1.4693 1.5749 1.5749 1.6732 1.6732 3.7512 3.7512 6.6720 6.6720 7.0465 7.0465 7.1280 7.1280 9.0836 9.0836 9.1064 9.1064 9.3049 9.3049 k = 0.2500 0.0978 1.3730 ( 4300 PWs) bands (ev): -20.8108 -20.8108 -20.7813 -20.7813 -7.6078 -7.6078 -7.5489 -7.5489 -5.7063 -5.7063 -5.6557 -5.6557 -5.6309 -5.6309 -5.3663 -5.3663 -0.2474 -0.2474 -0.2250 -0.2250 1.4693 1.4693 1.5750 1.5750 1.6734 1.6734 3.7521 3.7521 6.6704 6.6704 7.0450 7.0450 7.1264 7.1264 9.0978 9.0978 9.1028 9.1028 9.3011 9.3011 k = 0.2500 0.0978 1.3730 ( 4300 PWs) bands (ev): -20.8108 -20.8108 -20.7813 -20.7813 -7.6078 -7.6078 -7.5489 -7.5489 -5.7063 -5.7063 -5.6557 -5.6557 -5.6309 -5.6309 -5.3663 -5.3663 -0.2474 -0.2474 -0.2250 -0.2250 1.4693 1.4693 1.5750 1.5750 1.6734 1.6734 3.7521 3.7521 6.6704 6.6704 7.0450 7.0450 7.1264 7.1264 9.0978 9.0978 9.1028 9.1028 9.3011 9.3011 k = 0.2708 0.1059 1.3642 ( 4308 PWs) bands (ev): -20.8108 -20.8108 -20.7813 -20.7813 -7.6077 -7.6077 -7.5489 -7.5489 -5.7062 -5.7062 -5.6560 -5.6560 -5.6306 -5.6306 -5.3663 -5.3663 -0.2474 -0.2474 -0.2250 -0.2250 1.4693 1.4693 1.5750 1.5750 1.6734 1.6734 3.7520 3.7520 6.6705 6.6705 7.0425 7.0425 7.1308 7.1308 9.0426 9.0426 9.1571 9.1571 9.2774 9.2774 k = 0.2917 0.1140 1.3555 ( 4298 PWs) bands (ev): -20.8108 -20.8108 -20.7813 -20.7813 -7.6077 -7.6077 -7.5488 -7.5488 -5.7059 -5.7059 -5.6567 -5.6567 -5.6300 -5.6300 -5.3664 -5.3664 -0.2474 -0.2474 -0.2250 -0.2250 1.4693 1.4693 1.5749 1.5749 1.6733 1.6733 3.7516 3.7516 6.6704 6.6704 7.0364 7.0364 7.1424 7.1424 8.9848 8.9848 9.2037 9.2037 9.2340 9.2340 k = 0.3125 0.1222 1.3467 ( 4304 PWs) bands (ev): -20.8109 -20.8109 -20.7813 -20.7813 -7.6076 -7.6076 -7.5487 -7.5487 -5.7054 -5.7054 -5.6577 -5.6577 -5.6291 -5.6291 -5.3664 -5.3664 -0.2474 -0.2474 -0.2251 -0.2251 1.4693 1.4693 1.5749 1.5749 1.6732 1.6732 3.7511 3.7511 6.6704 6.6704 7.0292 7.0292 7.1583 7.1583 8.9280 8.9280 9.1581 9.1581 9.2744 9.2744 k = 0.3333 0.1303 1.3380 ( 4304 PWs) bands (ev): -20.8109 -20.8109 -20.7814 -20.7814 -7.6075 -7.6075 -7.5486 -7.5486 -5.7047 -5.7047 -5.6589 -5.6589 -5.6279 -5.6279 -5.3665 -5.3665 -0.2475 -0.2475 -0.2252 -0.2252 1.4694 1.4694 1.5749 1.5749 1.6729 1.6729 3.7504 3.7504 6.6704 6.6704 7.0227 7.0227 7.1761 7.1761 8.8734 8.8734 9.0997 9.0997 9.3276 9.3276 k = 0.3542 0.1385 1.3292 ( 4294 PWs) bands (ev): -20.8109 -20.8109 -20.7814 -20.7814 -7.6073 -7.6073 -7.5485 -7.5485 -5.7039 -5.7039 -5.6603 -5.6603 -5.6266 -5.6266 -5.3665 -5.3665 -0.2476 -0.2476 -0.2253 -0.2253 1.4694 1.4694 1.5748 1.5748 1.6727 1.6727 3.7496 3.7496 6.6704 6.6704 7.0175 7.0175 7.1942 7.1942 8.8221 8.8221 9.0462 9.0462 9.3784 9.3784 k = 0.3750 0.1466 1.3205 ( 4299 PWs) bands (ev): -20.8110 -20.8110 -20.7815 -20.7815 -7.6071 -7.6071 -7.5483 -7.5483 -5.7029 -5.7029 -5.6616 -5.6616 -5.6253 -5.6253 -5.3666 -5.3666 -0.2476 -0.2476 -0.2254 -0.2254 1.4695 1.4695 1.5748 1.5748 1.6723 1.6723 3.7485 3.7485 6.6706 6.6706 7.0140 7.0140 7.2115 7.2115 8.7754 8.7754 8.9997 8.9997 9.4251 9.4251 k = 0.3958 0.1548 1.3117 ( 4299 PWs) bands (ev): -20.8111 -20.8111 -20.7816 -20.7816 -7.6068 -7.6068 -7.5482 -7.5482 -5.7019 -5.7019 -5.6628 -5.6628 -5.6241 -5.6241 -5.3668 -5.3668 -0.2477 -0.2477 -0.2255 -0.2255 1.4695 1.4695 1.5747 1.5747 1.6719 1.6719 3.7474 3.7474 6.6710 6.6710 7.0123 7.0123 7.2269 7.2269 8.7346 8.7346 8.9611 8.9611 9.4667 9.4667 k = 0.4167 0.1629 1.3030 ( 4297 PWs) bands (ev): -20.8111 -20.8111 -20.7817 -20.7817 -7.6065 -7.6065 -7.5480 -7.5480 -5.7008 -5.7008 -5.6637 -5.6637 -5.6229 -5.6229 -5.3669 -5.3669 -0.2478 -0.2478 -0.2257 -0.2257 1.4696 1.4696 1.5746 1.5746 1.6714 1.6714 3.7461 3.7461 6.6718 6.6718 7.0121 7.0121 7.2396 7.2396 8.7003 8.7003 8.9310 8.9310 9.5019 9.5019 k = 0.4375 0.1711 1.2942 ( 4302 PWs) bands (ev): -20.8112 -20.8112 -20.7818 -20.7818 -7.6062 -7.6062 -7.5477 -7.5477 -5.6998 -5.6998 -5.6644 -5.6644 -5.6218 -5.6218 -5.3671 -5.3671 -0.2479 -0.2479 -0.2258 -0.2258 1.4697 1.4697 1.5745 1.5745 1.6709 1.6709 3.7446 3.7446 6.6732 6.6732 7.0134 7.0134 7.2490 7.2490 8.6730 8.6730 8.9102 8.9102 9.5297 9.5297 k = 0.4583 0.1792 1.2855 ( 4307 PWs) bands (ev): -20.8113 -20.8113 -20.7819 -20.7819 -7.6058 -7.6058 -7.5475 -7.5475 -5.6989 -5.6989 -5.6646 -5.6646 -5.6208 -5.6208 -5.3673 -5.3673 -0.2480 -0.2480 -0.2260 -0.2260 1.4698 1.4698 1.5745 1.5745 1.6703 1.6703 3.7430 3.7430 6.6751 6.6751 7.0158 7.0158 7.2549 7.2549 8.6525 8.6525 8.8994 8.8994 9.5493 9.5493 k = 0.4792 0.1874 1.2767 ( 4307 PWs) bands (ev): -20.8114 -20.8114 -20.7821 -20.7821 -7.6054 -7.6054 -7.5472 -7.5472 -5.6981 -5.6981 -5.6644 -5.6644 -5.6200 -5.6200 -5.3675 -5.3675 -0.2482 -0.2482 -0.2262 -0.2262 1.4700 1.4700 1.5744 1.5744 1.6697 1.6697 3.7412 3.7412 6.6778 6.6778 7.0192 7.0192 7.2571 7.2571 8.6385 8.6385 8.8992 8.8992 9.5601 9.5601 k = 0.5000 0.1955 1.2680 ( 4304 PWs) bands (ev): -20.8115 -20.8115 -20.7822 -20.7822 -7.6050 -7.6050 -7.5469 -7.5469 -5.6974 -5.6974 -5.6638 -5.6638 -5.6193 -5.6193 -5.3677 -5.3677 -0.2483 -0.2483 -0.2264 -0.2264 1.4701 1.4701 1.5743 1.5743 1.6689 1.6689 3.7392 3.7392 6.6812 6.6812 7.0233 7.0233 7.2560 7.2560 8.6302 8.6302 8.9101 8.9101 9.5618 9.5618 k = 0.5000 0.1955 1.2680 ( 4304 PWs) bands (ev): -20.8115 -20.8115 -20.7822 -20.7822 -7.6050 -7.6050 -7.5469 -7.5469 -5.6974 -5.6974 -5.6638 -5.6638 -5.6193 -5.6193 -5.3677 -5.3677 -0.2483 -0.2483 -0.2264 -0.2264 1.4701 1.4701 1.5743 1.5743 1.6689 1.6689 3.7392 3.7392 6.6812 6.6812 7.0233 7.0233 7.2560 7.2560 8.6302 8.6302 8.9101 8.9101 9.5618 9.5618 k = 0.5000 0.1955 1.2421 ( 4308 PWs) bands (ev): -20.8119 -20.8119 -20.7827 -20.7827 -7.6035 -7.6035 -7.5457 -7.5457 -5.6956 -5.6956 -5.6608 -5.6608 -5.6174 -5.6174 -5.3683 -5.3683 -0.2489 -0.2489 -0.2272 -0.2272 1.4706 1.4706 1.5739 1.5739 1.6664 1.6664 3.7323 3.7323 6.6938 6.6938 7.0379 7.0379 7.2486 7.2486 8.6115 8.6115 8.9636 8.9636 9.5525 9.5525 k = 0.5000 0.1955 1.2162 ( 4314 PWs) bands (ev): -20.8124 -20.8124 -20.7834 -20.7834 -7.6016 -7.6016 -7.5444 -7.5444 -5.6934 -5.6934 -5.6573 -5.6573 -5.6151 -5.6151 -5.3691 -5.3691 -0.2495 -0.2495 -0.2280 -0.2280 1.4711 1.4711 1.5735 1.5735 1.6634 1.6634 3.7236 3.7236 6.7090 6.7090 7.0555 7.0555 7.2422 7.2422 8.5901 8.5901 9.0254 9.0254 9.5411 9.5411 k = 0.5000 0.1955 1.1904 ( 4310 PWs) bands (ev): -20.8130 -20.8130 -20.7841 -20.7841 -7.5995 -7.5995 -7.5428 -7.5428 -5.6907 -5.6907 -5.6532 -5.6532 -5.6123 -5.6123 -5.3699 -5.3699 -0.2504 -0.2504 -0.2290 -0.2290 1.4717 1.4717 1.5730 1.5730 1.6599 1.6599 3.7133 3.7133 6.7268 6.7268 7.0756 7.0756 7.2376 7.2376 8.5666 8.5666 9.0938 9.0938 9.5275 9.5275 k = 0.5000 0.1955 1.1645 ( 4310 PWs) bands (ev): -20.8137 -20.8137 -20.7849 -20.7849 -7.5970 -7.5970 -7.5409 -7.5409 -5.6877 -5.6877 -5.6485 -5.6485 -5.6091 -5.6091 -5.3709 -5.3709 -0.2514 -0.2514 -0.2301 -0.2301 1.4724 1.4724 1.5724 1.5724 1.6559 1.6559 3.7013 3.7013 6.7470 6.7470 7.0980 7.0980 7.2358 7.2358 8.5418 8.5418 9.1669 9.1669 9.5118 9.5118 k = 0.5000 0.1955 1.1386 ( 4322 PWs) bands (ev): -20.8144 -20.8144 -20.7859 -20.7859 -7.5942 -7.5942 -7.5389 -7.5389 -5.6844 -5.6844 -5.6434 -5.6434 -5.6053 -5.6053 -5.3719 -5.3719 -0.2525 -0.2525 -0.2313 -0.2313 1.4732 1.4732 1.5718 1.5718 1.6515 1.6515 3.6874 3.6874 6.7696 6.7696 7.1226 7.1226 7.2374 7.2374 8.5166 8.5166 9.2430 9.2430 9.4941 9.4941 k = 0.5000 0.1955 1.1127 ( 4312 PWs) bands (ev): -20.8152 -20.8152 -20.7869 -20.7869 -7.5912 -7.5912 -7.5366 -7.5366 -5.6806 -5.6806 -5.6378 -5.6378 -5.6009 -5.6009 -5.3730 -5.3730 -0.2538 -0.2538 -0.2325 -0.2325 1.4741 1.4741 1.5710 1.5710 1.6466 1.6466 3.6717 3.6717 6.7946 6.7946 7.1489 7.1489 7.2426 7.2426 8.4919 8.4919 9.3199 9.3199 9.4743 9.4743 k = 0.5000 0.1955 1.0869 ( 4312 PWs) bands (ev): -20.8161 -20.8161 -20.7880 -20.7880 -7.5879 -7.5879 -7.5340 -7.5340 -5.6766 -5.6766 -5.6319 -5.6319 -5.5960 -5.5960 -5.3741 -5.3741 -0.2553 -0.2553 -0.2337 -0.2337 1.4750 1.4750 1.5702 1.5702 1.6413 1.6413 3.6541 3.6541 6.8219 6.8219 7.1767 7.1767 7.2517 7.2517 8.4685 8.4685 9.3953 9.3953 9.4527 9.4527 k = 0.5000 0.1955 1.0610 ( 4312 PWs) bands (ev): -20.8171 -20.8171 -20.7893 -20.7893 -7.5843 -7.5843 -7.5313 -7.5313 -5.6723 -5.6723 -5.6256 -5.6256 -5.5905 -5.5905 -5.3753 -5.3753 -0.2570 -0.2570 -0.2350 -0.2350 1.4760 1.4760 1.5692 1.5692 1.6357 1.6357 3.6347 3.6347 6.8514 6.8514 7.2055 7.2055 7.2645 7.2645 8.4476 8.4476 9.4278 9.4278 9.4686 9.4686 k = 0.5000 0.1955 1.0351 ( 4312 PWs) bands (ev): -20.8181 -20.8181 -20.7906 -20.7906 -7.5806 -7.5806 -7.5283 -7.5283 -5.6677 -5.6677 -5.6190 -5.6190 -5.5843 -5.5843 -5.3765 -5.3765 -0.2588 -0.2588 -0.2363 -0.2363 1.4770 1.4770 1.5682 1.5682 1.6297 1.6297 3.6134 3.6134 6.8832 6.8832 7.2343 7.2343 7.2816 7.2816 8.4301 8.4301 9.4026 9.4026 9.5342 9.5342 k = 0.5000 0.1955 1.0092 ( 4312 PWs) bands (ev): -20.8192 -20.8192 -20.7919 -20.7919 -7.5765 -7.5765 -7.5252 -7.5252 -5.6628 -5.6628 -5.6122 -5.6122 -5.5775 -5.5775 -5.3776 -5.3776 -0.2607 -0.2607 -0.2377 -0.2377 1.4781 1.4781 1.5671 1.5671 1.6234 1.6234 3.5902 3.5902 6.9169 6.9169 7.2604 7.2604 7.3047 7.3047 8.4172 8.4172 9.3754 9.3754 9.5916 9.5916 k = 0.5000 0.1955 0.9833 ( 4316 PWs) bands (ev): -20.8203 -20.8203 -20.7934 -20.7934 -7.5723 -7.5723 -7.5218 -7.5218 -5.6578 -5.6578 -5.6051 -5.6051 -5.5700 -5.5700 -5.3787 -5.3787 -0.2628 -0.2628 -0.2390 -0.2390 1.4793 1.4793 1.5659 1.5659 1.6169 1.6169 3.5653 3.5653 6.9522 6.9522 7.2809 7.2809 7.3362 7.3362 8.4097 8.4097 9.3465 9.3465 9.6381 9.6381 k = 0.5000 0.1955 0.9575 ( 4324 PWs) bands (ev): -20.8216 -20.8216 -20.7949 -20.7949 -7.5679 -7.5679 -7.5183 -7.5183 -5.6526 -5.6526 -5.5977 -5.5977 -5.5618 -5.5618 -5.3798 -5.3798 -0.2650 -0.2650 -0.2404 -0.2404 1.4805 1.4805 1.5647 1.5647 1.6101 1.6101 3.5386 3.5386 6.9883 6.9883 7.2963 7.2963 7.3751 7.3751 8.4086 8.4086 9.3161 9.3161 9.6716 9.6716 k = 0.5000 0.1955 0.9316 ( 4316 PWs) bands (ev): -20.8228 -20.8228 -20.7965 -20.7965 -7.5633 -7.5633 -7.5146 -7.5146 -5.6472 -5.6472 -5.5901 -5.5901 -5.5531 -5.5531 -5.3808 -5.3808 -0.2673 -0.2673 -0.2418 -0.2418 1.4818 1.4818 1.5633 1.5633 1.6031 1.6031 3.5103 3.5103 7.0235 7.0235 7.3090 7.3090 7.4197 7.4197 8.4145 8.4145 9.2844 9.2844 9.6904 9.6904 k = 0.5000 0.1955 0.9057 ( 4314 PWs) bands (ev): -20.8242 -20.8242 -20.7982 -20.7982 -7.5586 -7.5586 -7.5107 -7.5107 -5.6418 -5.6418 -5.5822 -5.5822 -5.5438 -5.5438 -5.3817 -5.3817 -0.2697 -0.2697 -0.2433 -0.2433 1.4831 1.4831 1.5619 1.5619 1.5959 1.5959 3.4804 3.4804 7.0551 7.0551 7.3217 7.3217 7.4689 7.4689 8.4276 8.4276 9.2516 9.2516 9.6936 9.6936 k = 0.5000 0.1955 0.8798 ( 4318 PWs) bands (ev): -20.8255 -20.8255 -20.7999 -20.7999 -7.5537 -7.5537 -7.5066 -7.5066 -5.6364 -5.6364 -5.5740 -5.5740 -5.5340 -5.5340 -5.3825 -5.3825 -0.2720 -0.2720 -0.2448 -0.2448 1.4845 1.4845 1.5604 1.5604 1.5886 1.5886 3.4491 3.4491 7.0789 7.0789 7.3383 7.3383 7.5225 7.5225 8.4477 8.4477 9.2179 9.2179 9.6815 9.6815 k = 0.5000 0.1955 0.8540 ( 4314 PWs) bands (ev): -20.8269 -20.8269 -20.8017 -20.8017 -7.5488 -7.5488 -7.5024 -7.5024 -5.6309 -5.6309 -5.5655 -5.5655 -5.5238 -5.5238 -5.3831 -5.3831 -0.2744 -0.2744 -0.2463 -0.2463 1.4860 1.4860 1.5588 1.5588 1.5812 1.5812 3.4165 3.4165 7.0902 7.0902 7.3634 7.3634 7.5801 7.5801 8.4743 8.4743 9.1833 9.1833 9.6550 9.6550 k = 0.5000 0.1955 0.8281 ( 4304 PWs) bands (ev): -20.8284 -20.8284 -20.8035 -20.8035 -7.5437 -7.5437 -7.4981 -7.4981 -5.6254 -5.6254 -5.5566 -5.5566 -5.5133 -5.5133 -5.3834 -5.3834 -0.2768 -0.2768 -0.2478 -0.2478 1.4875 1.4875 1.5572 1.5572 1.5738 1.5738 3.3827 3.3827 7.0864 7.0864 7.3996 7.3996 7.6416 7.6416 8.5063 8.5063 9.1483 9.1483 9.6164 9.6164 k = 0.5000 0.1955 0.8022 ( 4296 PWs) bands (ev): -20.8299 -20.8299 -20.8053 -20.8053 -7.5386 -7.5386 -7.4936 -7.4936 -5.6200 -5.6200 -5.5474 -5.5474 -5.5026 -5.5026 -5.3836 -5.3836 -0.2792 -0.2792 -0.2494 -0.2494 1.4890 1.4890 1.5555 1.5555 1.5663 1.5663 3.3479 3.3479 7.0683 7.0683 7.4462 7.4462 7.7068 7.7068 8.5425 8.5425 9.1129 9.1129 9.5683 9.5683 k = 0.5000 0.1955 0.7763 ( 4296 PWs) bands (ev): -20.8314 -20.8314 -20.8072 -20.8072 -7.5334 -7.5334 -7.4891 -7.4891 -5.6146 -5.6146 -5.5378 -5.5378 -5.4917 -5.4917 -5.3834 -5.3834 -0.2815 -0.2815 -0.2510 -0.2510 1.4906 1.4906 1.5537 1.5537 1.5590 1.5590 3.3121 3.3121 7.0384 7.0384 7.5007 7.5007 7.7753 7.7753 8.5815 8.5815 9.0774 9.0774 9.5136 9.5136 k = 0.5000 0.1955 0.7504 ( 4294 PWs) bands (ev): -20.8329 -20.8329 -20.8091 -20.8091 -7.5282 -7.5282 -7.4844 -7.4844 -5.6093 -5.6093 -5.5280 -5.5280 -5.4808 -5.4808 -5.3829 -5.3829 -0.2837 -0.2837 -0.2527 -0.2527 1.4922 1.4922 1.5505 1.5505 1.5531 1.5531 3.2756 3.2756 6.9993 6.9993 7.5609 7.5609 7.8469 7.8469 8.6215 8.6215 9.0421 9.0421 9.4553 9.4553 k = 0.5000 0.1955 0.7246 ( 4294 PWs) bands (ev): -20.8344 -20.8344 -20.8110 -20.8110 -7.5229 -7.5229 -7.4797 -7.4797 -5.6041 -5.6041 -5.5178 -5.5178 -5.4700 -5.4700 -5.3819 -5.3819 -0.2859 -0.2859 -0.2543 -0.2543 1.4939 1.4939 1.5437 1.5437 1.5509 1.5509 3.2384 3.2384 6.9528 6.9528 7.6251 7.6251 7.9209 7.9209 8.6609 8.6609 9.0074 9.0074 9.3960 9.3960 k = 0.5000 0.1955 0.6987 ( 4290 PWs) bands (ev): -20.8360 -20.8360 -20.8129 -20.8129 -7.5177 -7.5177 -7.4749 -7.4749 -5.5990 -5.5990 -5.5073 -5.5073 -5.4594 -5.4594 -5.3804 -5.3804 -0.2880 -0.2880 -0.2560 -0.2560 1.4956 1.4956 1.5364 1.5364 1.5492 1.5492 3.2007 3.2007 6.9005 6.9005 7.6918 7.6918 7.9967 7.9967 8.6982 8.6982 8.9736 8.9736 9.3383 9.3383 k = 0.5000 0.1955 0.6728 ( 4294 PWs) bands (ev): -20.8375 -20.8375 -20.8148 -20.8148 -7.5125 -7.5125 -7.4701 -7.4701 -5.5939 -5.5939 -5.4966 -5.4966 -5.4494 -5.4494 -5.3781 -5.3781 -0.2900 -0.2900 -0.2577 -0.2577 1.4973 1.4973 1.5293 1.5293 1.5477 1.5477 3.1626 3.1626 6.8434 6.8434 7.7600 7.7600 8.0731 8.0731 8.7315 8.7315 8.9413 8.9413 9.2848 9.2848 k = 0.5000 0.1955 0.6469 ( 4298 PWs) bands (ev): -20.8391 -20.8391 -20.8168 -20.8168 -7.5073 -7.5073 -7.4653 -7.4653 -5.5890 -5.5890 -5.4857 -5.4857 -5.4401 -5.4401 -5.3749 -5.3749 -0.2919 -0.2919 -0.2593 -0.2593 1.4990 1.4990 1.5223 1.5223 1.5463 1.5463 3.1244 3.1244 6.7825 6.7825 7.8290 7.8290 8.1485 8.1485 8.7589 8.7589 8.9116 8.9116 9.2383 9.2383 k = 0.5000 0.1955 0.6211 ( 4292 PWs) bands (ev): -20.8406 -20.8406 -20.8187 -20.8187 -7.5022 -7.5022 -7.4604 -7.4604 -5.5841 -5.5841 -5.4747 -5.4747 -5.4318 -5.4318 -5.3705 -5.3705 -0.2937 -0.2937 -0.2609 -0.2609 1.5006 1.5006 1.5155 1.5155 1.5451 1.5451 3.0860 3.0860 6.7185 6.7185 7.8979 7.8979 8.2207 8.2207 8.7779 8.7779 8.8864 8.8864 9.2015 9.2015 k = 0.5000 0.1955 0.5952 ( 4282 PWs) bands (ev): -20.8422 -20.8422 -20.8206 -20.8206 -7.4971 -7.4971 -7.4556 -7.4556 -5.5794 -5.5794 -5.4635 -5.4635 -5.4247 -5.4247 -5.3649 -5.3649 -0.2955 -0.2955 -0.2624 -0.2624 1.5020 1.5020 1.5090 1.5090 1.5441 1.5441 3.0477 3.0477 6.6520 6.6520 7.9660 7.9660 8.2867 8.2867 8.7852 8.7852 8.8694 8.8694 9.1776 9.1776 k = 0.5000 0.1955 0.5693 ( 4290 PWs) bands (ev): -20.8437 -20.8437 -20.8224 -20.8224 -7.4922 -7.4922 -7.4509 -7.4509 -5.5748 -5.5748 -5.4522 -5.4522 -5.4188 -5.4188 -5.3580 -5.3580 -0.2972 -0.2972 -0.2639 -0.2639 1.5012 1.5012 1.5049 1.5049 1.5433 1.5433 3.0096 3.0096 6.5838 6.5838 8.0323 8.0323 8.3428 8.3428 8.7792 8.7792 8.8642 8.8642 9.1686 9.1686 k = 0.5000 0.1955 0.5434 ( 4288 PWs) bands (ev): -20.8452 -20.8452 -20.8242 -20.8242 -7.4873 -7.4873 -7.4461 -7.4461 -5.5703 -5.5703 -5.4410 -5.4410 -5.4140 -5.4140 -5.3499 -5.3499 -0.2988 -0.2988 -0.2653 -0.2653 1.4956 1.4956 1.5055 1.5055 1.5429 1.5429 2.9718 2.9718 6.5145 6.5145 8.0958 8.0958 8.3851 8.3851 8.7650 8.7650 8.8690 8.8690 9.1751 9.1751 k = 0.5000 0.1955 0.5176 ( 4294 PWs) bands (ev): -20.8467 -20.8467 -20.8260 -20.8260 -7.4826 -7.4826 -7.4415 -7.4415 -5.5660 -5.5660 -5.4298 -5.4298 -5.4101 -5.4101 -5.3411 -5.3411 -0.3003 -0.3003 -0.2666 -0.2666 1.4897 1.4897 1.5065 1.5065 1.5429 1.5429 2.9345 2.9345 6.4445 6.4445 8.1551 8.1551 8.4113 8.4113 8.7496 8.7496 8.8811 8.8811 9.1962 9.1962 k = 0.5000 0.1955 0.4917 ( 4302 PWs) bands (ev): -20.8481 -20.8481 -20.8278 -20.8278 -7.4780 -7.4780 -7.4369 -7.4369 -5.5618 -5.5618 -5.4188 -5.4188 -5.4068 -5.4068 -5.3317 -5.3317 -0.3019 -0.3019 -0.2677 -0.2677 1.4840 1.4840 1.5073 1.5073 1.5432 1.5432 2.8978 2.8978 6.3744 6.3744 8.2085 8.2085 8.4217 8.4217 8.7369 8.7369 8.8989 8.8989 9.2292 9.2292 k = 0.5000 0.1955 0.4658 ( 4304 PWs) bands (ev): -20.8495 -20.8495 -20.8295 -20.8295 -7.4736 -7.4736 -7.4325 -7.4325 -5.5577 -5.5577 -5.4086 -5.4086 -5.4033 -5.4033 -5.3220 -5.3220 -0.3034 -0.3034 -0.2687 -0.2687 1.4786 1.4786 1.5078 1.5078 1.5440 1.5440 2.8619 2.8619 6.3048 6.3048 8.2539 8.2539 8.4194 8.4194 8.7297 8.7297 8.9208 8.9208 9.2707 9.2707 k = 0.5000 0.1955 0.4399 ( 4314 PWs) bands (ev): -20.8509 -20.8509 -20.8312 -20.8312 -7.4693 -7.4693 -7.4282 -7.4282 -5.5538 -5.5538 -5.4030 -5.4030 -5.3957 -5.3957 -5.3122 -5.3122 -0.3048 -0.3048 -0.2695 -0.2695 1.4734 1.4734 1.5081 1.5081 1.5452 1.5452 2.8269 2.8269 6.2361 6.2361 8.2891 8.2891 8.4086 8.4086 8.7298 8.7298 8.9451 8.9451 9.3157 9.3157 k = 0.5000 0.1955 0.4140 ( 4306 PWs) bands (ev): -20.8522 -20.8522 -20.8327 -20.8327 -7.4652 -7.4652 -7.4240 -7.4240 -5.5501 -5.5501 -5.4005 -5.4005 -5.3855 -5.3855 -5.3024 -5.3024 -0.3063 -0.3063 -0.2702 -0.2702 1.4685 1.4685 1.5081 1.5081 1.5468 1.5468 2.7929 2.7929 6.1687 6.1687 8.3123 8.3123 8.3936 8.3936 8.7380 8.7380 8.9712 8.9712 9.3532 9.3532 k = 0.5000 0.1955 0.3882 ( 4308 PWs) bands (ev): -20.8535 -20.8535 -20.8343 -20.8343 -7.4612 -7.4612 -7.4200 -7.4200 -5.5465 -5.5465 -5.3985 -5.3985 -5.3753 -5.3753 -5.2929 -5.2929 -0.3078 -0.3078 -0.2707 -0.2707 1.4639 1.4639 1.5079 1.5079 1.5487 1.5487 2.7601 2.7601 6.1032 6.1032 8.3225 8.3225 8.3779 8.3779 8.7535 8.7535 8.9990 8.9990 9.3325 9.3325 k = 0.5000 0.1955 0.3623 ( 4312 PWs) bands (ev): -20.8547 -20.8547 -20.8357 -20.8357 -7.4575 -7.4575 -7.4162 -7.4162 -5.5431 -5.5431 -5.3967 -5.3967 -5.3654 -5.3654 -5.2836 -5.2836 -0.3092 -0.3092 -0.2710 -0.2710 1.4596 1.4596 1.5076 1.5076 1.5509 1.5509 2.7287 2.7287 6.0399 6.0399 8.3201 8.3201 8.3648 8.3648 8.7740 8.7740 9.0291 9.0291 9.2802 9.2802 k = 0.5000 0.1955 0.3364 ( 4320 PWs) bands (ev): -20.8558 -20.8558 -20.8371 -20.8371 -7.4540 -7.4540 -7.4126 -7.4126 -5.5399 -5.5399 -5.3950 -5.3950 -5.3559 -5.3559 -5.2747 -5.2747 -0.3107 -0.3107 -0.2712 -0.2712 1.4556 1.4556 1.5072 1.5072 1.5532 1.5532 2.6987 2.6987 5.9792 5.9792 8.3085 8.3085 8.3542 8.3542 8.7965 8.7965 9.0617 9.0617 9.2283 9.2283 k = 0.5000 0.1955 0.3105 ( 4324 PWs) bands (ev): -20.8569 -20.8569 -20.8384 -20.8384 -7.4507 -7.4507 -7.4092 -7.4092 -5.5369 -5.5369 -5.3934 -5.3934 -5.3469 -5.3469 -5.2663 -5.2663 -0.3121 -0.3121 -0.2712 -0.2712 1.4519 1.4519 1.5067 1.5067 1.5557 1.5557 2.6704 2.6704 5.9214 5.9214 8.2930 8.2930 8.3439 8.3439 8.8187 8.8187 9.0961 9.0961 9.1798 9.1798 k = 0.5000 0.1955 0.2847 ( 4324 PWs) bands (ev): -20.8579 -20.8579 -20.8396 -20.8396 -7.4476 -7.4476 -7.4060 -7.4060 -5.5341 -5.5341 -5.3919 -5.3919 -5.3383 -5.3383 -5.2583 -5.2583 -0.3135 -0.3135 -0.2711 -0.2711 1.4486 1.4486 1.5062 1.5062 1.5582 1.5582 2.6437 2.6437 5.8670 5.8670 8.2769 8.2769 8.3329 8.3329 8.8392 8.8392 9.1221 9.1221 9.1451 9.1451 k = 0.5000 0.1955 0.2588 ( 4324 PWs) bands (ev): -20.8588 -20.8588 -20.8407 -20.8407 -7.4448 -7.4448 -7.4031 -7.4031 -5.5315 -5.5315 -5.3905 -5.3905 -5.3303 -5.3303 -5.2509 -5.2509 -0.3148 -0.3148 -0.2709 -0.2709 1.4455 1.4455 1.5056 1.5056 1.5607 1.5607 2.6190 2.6190 5.8162 5.8162 8.2616 8.2616 8.3214 8.3214 8.8572 8.8572 9.0888 9.0888 9.1736 9.1736 k = 0.5000 0.1955 0.2329 ( 4320 PWs) bands (ev): -20.8597 -20.8597 -20.8417 -20.8417 -7.4422 -7.4422 -7.4003 -7.4003 -5.5292 -5.5292 -5.3893 -5.3893 -5.3229 -5.3229 -5.2440 -5.2440 -0.3160 -0.3160 -0.2707 -0.2707 1.4427 1.4427 1.5051 1.5051 1.5632 1.5632 2.5962 2.5962 5.7693 5.7693 8.2477 8.2477 8.3098 8.3098 8.8726 8.8726 9.0513 9.0513 9.2092 9.2092 k = 0.5000 0.1955 0.2070 ( 4324 PWs) bands (ev): -20.8604 -20.8604 -20.8426 -20.8426 -7.4399 -7.4399 -7.3979 -7.3979 -5.5270 -5.5270 -5.3881 -5.3881 -5.3161 -5.3161 -5.2378 -5.2378 -0.3172 -0.3172 -0.2704 -0.2704 1.4403 1.4403 1.5046 1.5046 1.5655 1.5655 2.5754 2.5754 5.7266 5.7266 8.2354 8.2354 8.2987 8.2987 8.8857 8.8857 9.0172 9.0172 9.2428 9.2428 k = 0.5000 0.1955 0.1811 ( 4334 PWs) bands (ev): -20.8611 -20.8611 -20.8435 -20.8435 -7.4378 -7.4378 -7.3957 -7.3957 -5.5251 -5.5251 -5.3870 -5.3870 -5.3101 -5.3101 -5.2322 -5.2322 -0.3183 -0.3183 -0.2700 -0.2700 1.4381 1.4381 1.5041 1.5041 1.5677 1.5677 2.5569 2.5569 5.6884 5.6884 8.2248 8.2248 8.2882 8.2882 8.8967 8.8967 8.9869 8.9869 9.2727 9.2727 k = 0.5000 0.1955 0.1553 ( 4334 PWs) bands (ev): -20.8617 -20.8617 -20.8442 -20.8442 -7.4360 -7.4360 -7.3938 -7.3938 -5.5235 -5.5235 -5.3861 -5.3861 -5.3048 -5.3048 -5.2274 -5.2274 -0.3193 -0.3193 -0.2697 -0.2697 1.4363 1.4363 1.5037 1.5037 1.5697 1.5697 2.5407 2.5407 5.6548 5.6548 8.2158 8.2158 8.2788 8.2788 8.9059 8.9059 8.9605 8.9605 9.2978 9.2978 k = 0.5000 0.1955 0.1294 ( 4342 PWs) bands (ev): -20.8622 -20.8622 -20.8448 -20.8448 -7.4345 -7.4345 -7.3922 -7.3922 -5.5220 -5.5220 -5.3853 -5.3853 -5.3002 -5.3002 -5.2232 -5.2232 -0.3201 -0.3201 -0.2694 -0.2694 1.4347 1.4347 1.5033 1.5033 1.5715 1.5715 2.5268 2.5268 5.6260 5.6260 8.2085 8.2085 8.2705 8.2705 8.9133 8.9133 8.9381 8.9381 9.3177 9.3177 k = 0.5000 0.1955 0.1035 ( 4346 PWs) bands (ev): -20.8627 -20.8627 -20.8453 -20.8453 -7.4332 -7.4332 -7.3908 -7.3908 -5.5209 -5.5209 -5.3846 -5.3846 -5.2964 -5.2964 -5.2198 -5.2198 -0.3208 -0.3208 -0.2691 -0.2691 1.4334 1.4334 1.5030 1.5030 1.5730 1.5730 2.5153 2.5153 5.6022 5.6022 8.2026 8.2026 8.2636 8.2636 8.9189 8.9189 8.9200 8.9200 9.3325 9.3325 k = 0.5000 0.1955 0.0776 ( 4342 PWs) bands (ev): -20.8630 -20.8630 -20.8457 -20.8457 -7.4322 -7.4322 -7.3898 -7.3898 -5.5200 -5.5200 -5.3840 -5.3840 -5.2934 -5.2934 -5.2171 -5.2171 -0.3214 -0.3214 -0.2688 -0.2688 1.4324 1.4324 1.5028 1.5028 1.5741 1.5741 2.5063 2.5063 5.5836 5.5836 8.1982 8.1982 8.2582 8.2582 8.9053 8.9053 8.9237 8.9237 9.3429 9.3429 k = 0.5000 0.1955 0.0518 ( 4346 PWs) bands (ev): -20.8632 -20.8632 -20.8460 -20.8460 -7.4315 -7.4315 -7.3890 -7.3890 -5.5193 -5.5193 -5.3837 -5.3837 -5.2913 -5.2913 -5.2151 -5.2151 -0.3218 -0.3218 -0.2687 -0.2687 1.4317 1.4317 1.5026 1.5026 1.5750 1.5750 2.4999 2.4999 5.5702 5.5702 8.1951 8.1951 8.2542 8.2542 8.8951 8.8951 8.9268 8.9268 9.3495 9.3495 k = 0.5000 0.1955 0.0259 ( 4338 PWs) bands (ev): -20.8634 -20.8634 -20.8461 -20.8461 -7.4311 -7.4311 -7.3886 -7.3886 -5.5189 -5.5189 -5.3834 -5.3834 -5.2900 -5.2900 -5.2140 -5.2140 -0.3220 -0.3220 -0.2686 -0.2686 1.4313 1.4313 1.5025 1.5025 1.5755 1.5755 2.4960 2.4960 5.5622 5.5622 8.1932 8.1932 8.2518 8.2518 8.8889 8.8889 8.9287 8.9287 9.3532 9.3532 k = 0.5000 0.1955 0.0000 ( 4326 PWs) bands (ev): -20.8634 -20.8634 -20.8462 -20.8462 -7.4310 -7.4310 -7.3884 -7.3884 -5.5188 -5.5188 -5.3833 -5.3833 -5.2896 -5.2896 -5.2136 -5.2136 -0.3221 -0.3221 -0.2685 -0.2685 1.4312 1.4312 1.5025 1.5025 1.5757 1.5757 2.4947 2.4947 5.5595 5.5595 8.1926 8.1926 8.2510 8.2510 8.8869 8.8869 8.9293 8.9293 9.3543 9.3543 k = 0.0000 0.0000 1.3730 ( 4304 PWs) bands (ev): -20.8108 -20.8108 -20.7813 -20.7813 -7.6077 -7.6077 -7.5489 -7.5489 -5.7008 -5.7008 -5.6689 -5.6689 -5.6230 -5.6230 -5.3665 -5.3665 -0.2474 -0.2474 -0.2250 -0.2250 1.4692 1.4692 1.5749 1.5749 1.6735 1.6735 3.7515 3.7515 6.6579 6.6579 6.9958 6.9958 7.2758 7.2758 8.6666 8.6666 8.8062 8.8062 9.5782 9.5782 k = 0.0227 0.0089 1.3730 ( 4300 PWs) bands (ev): -20.8108 -20.8108 -20.7813 -20.7813 -7.6077 -7.6077 -7.5489 -7.5489 -5.7009 -5.7009 -5.6687 -5.6687 -5.6231 -5.6231 -5.3665 -5.3665 -0.2474 -0.2474 -0.2250 -0.2250 1.4692 1.4692 1.5749 1.5749 1.6735 1.6735 3.7515 3.7515 6.6582 6.6582 6.9961 6.9961 7.2734 7.2734 8.6712 8.6712 8.8119 8.8119 9.5727 9.5727 k = 0.0455 0.0178 1.3730 ( 4304 PWs) bands (ev): -20.8108 -20.8108 -20.7813 -20.7813 -7.6077 -7.6077 -7.5489 -7.5489 -5.7013 -5.7013 -5.6679 -5.6679 -5.6235 -5.6235 -5.3665 -5.3665 -0.2474 -0.2474 -0.2250 -0.2250 1.4692 1.4692 1.5749 1.5749 1.6735 1.6735 3.7516 3.7516 6.6590 6.6590 6.9969 6.9969 7.2662 7.2662 8.6849 8.6849 8.8288 8.8288 9.5563 9.5563 k = 0.0682 0.0267 1.3730 ( 4298 PWs) bands (ev): -20.8108 -20.8108 -20.7813 -20.7813 -7.6077 -7.6077 -7.5489 -7.5489 -5.7019 -5.7019 -5.6667 -5.6667 -5.6241 -5.6241 -5.3665 -5.3665 -0.2474 -0.2474 -0.2250 -0.2250 1.4692 1.4692 1.5749 1.5749 1.6735 1.6735 3.7516 3.7516 6.6603 6.6603 6.9984 6.9984 7.2548 7.2548 8.7072 8.7072 8.8567 8.8567 9.5298 9.5298 k = 0.0909 0.0355 1.3730 ( 4298 PWs) bands (ev): -20.8108 -20.8108 -20.7813 -20.7813 -7.6077 -7.6077 -7.5489 -7.5489 -5.7027 -5.7027 -5.6652 -5.6652 -5.6249 -5.6249 -5.3665 -5.3665 -0.2474 -0.2474 -0.2250 -0.2250 1.4692 1.4692 1.5749 1.5749 1.6735 1.6735 3.7517 3.7517 6.6618 6.6618 7.0010 7.0010 7.2397 7.2397 8.7376 8.7376 8.8951 8.8951 9.4942 9.4942 k = 0.1136 0.0444 1.3730 ( 4290 PWs) bands (ev): -20.8108 -20.8108 -20.7813 -20.7813 -7.6077 -7.6077 -7.5489 -7.5489 -5.7035 -5.7035 -5.6635 -5.6635 -5.6258 -5.6258 -5.3664 -5.3664 -0.2474 -0.2474 -0.2250 -0.2250 1.4692 1.4692 1.5749 1.5749 1.6735 1.6735 3.7518 3.7518 6.6636 6.6636 7.0048 7.0048 7.2220 7.2220 8.7751 8.7751 8.9432 8.9432 9.4508 9.4508 k = 0.1364 0.0533 1.3730 ( 4302 PWs) bands (ev): -20.8108 -20.8108 -20.7813 -20.7813 -7.6077 -7.6077 -7.5489 -7.5489 -5.7042 -5.7042 -5.6617 -5.6617 -5.6269 -5.6269 -5.3664 -5.3664 -0.2474 -0.2474 -0.2250 -0.2250 1.4693 1.4693 1.5750 1.5750 1.6735 1.6735 3.7518 3.7518 6.6654 6.6654 7.0101 7.0101 7.2024 7.2024 8.8189 8.8189 9.0001 9.0001 9.4011 9.4011 k = 0.1591 0.0622 1.3730 ( 4300 PWs) bands (ev): -20.8108 -20.8108 -20.7813 -20.7813 -7.6077 -7.6077 -7.5489 -7.5489 -5.7049 -5.7049 -5.6598 -5.6598 -5.6281 -5.6281 -5.3664 -5.3664 -0.2474 -0.2474 -0.2250 -0.2250 1.4693 1.4693 1.5750 1.5750 1.6735 1.6735 3.7519 3.7519 6.6671 6.6671 7.0169 7.0169 7.1822 7.1822 8.8681 8.8681 9.0646 9.0646 9.3465 9.3465 k = 0.1818 0.0711 1.3730 ( 4296 PWs) bands (ev): -20.8108 -20.8108 -20.7813 -20.7813 -7.6078 -7.6078 -7.5489 -7.5489 -5.7055 -5.7055 -5.6582 -5.6582 -5.6292 -5.6292 -5.3664 -5.3664 -0.2474 -0.2474 -0.2250 -0.2250 1.4693 1.4693 1.5750 1.5750 1.6735 1.6735 3.7520 3.7520 6.6685 6.6685 7.0252 7.0252 7.1625 7.1625 8.9218 8.9218 9.1342 9.1342 9.2885 9.2885 k = 0.2045 0.0800 1.3730 ( 4296 PWs) bands (ev): -20.8108 -20.8108 -20.7813 -20.7813 -7.6078 -7.6078 -7.5489 -7.5489 -5.7059 -5.7059 -5.6569 -5.6569 -5.6301 -5.6301 -5.3664 -5.3664 -0.2474 -0.2474 -0.2250 -0.2250 1.4693 1.4693 1.5750 1.5750 1.6734 1.6734 3.7520 3.7520 6.6695 6.6695 7.0341 7.0341 7.1448 7.1448 8.9790 8.9790 9.1993 9.1993 9.2342 9.2342 k = 0.2273 0.0889 1.3730 ( 4308 PWs) bands (ev): -20.8108 -20.8108 -20.7813 -20.7813 -7.6078 -7.6078 -7.5489 -7.5489 -5.7062 -5.7062 -5.6560 -5.6560 -5.6307 -5.6307 -5.3663 -5.3663 -0.2474 -0.2474 -0.2250 -0.2250 1.4693 1.4693 1.5750 1.5750 1.6734 1.6734 3.7520 3.7520 6.6702 6.6702 7.0417 7.0417 7.1316 7.1316 9.0389 9.0389 9.1618 9.1618 9.2729 9.2729 k = 0.2500 0.0978 1.3730 ( 4300 PWs) bands (ev): -20.8108 -20.8108 -20.7813 -20.7813 -7.6078 -7.6078 -7.5489 -7.5489 -5.7063 -5.7063 -5.6557 -5.6557 -5.6309 -5.6309 -5.3663 -5.3663 -0.2474 -0.2474 -0.2250 -0.2250 1.4693 1.4693 1.5750 1.5750 1.6734 1.6734 3.7521 3.7521 6.6704 6.6704 7.0450 7.0450 7.1264 7.1264 9.0978 9.0978 9.1028 9.1028 9.3011 9.3011 Writing output data file Ba2Hg.save init_run : 0.48s CPU 0.69s WALL ( 1 calls) electrons : 250.67s CPU 252.91s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.10s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 250.66s CPU 252.90s WALL ( 1 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.02s CPU 0.02s WALL ( 1 calls) newd : 0.08s CPU 0.17s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.05s WALL ( 322 calls) cegterg : 235.22s CPU 237.00s WALL ( 590 calls) Called by sum_band: Called by *egterg: h_psi : 188.18s CPU 189.71s WALL ( 9702 calls) s_psi : 3.66s CPU 3.81s WALL ( 9702 calls) g_psi : 0.20s CPU 0.23s WALL ( 8790 calls) cdiaghg : 41.96s CPU 42.59s WALL ( 9112 calls) cegterg:over : 4.96s CPU 4.93s WALL ( 8790 calls) cegterg:upda : 5.26s CPU 5.01s WALL ( 8790 calls) cegterg:last : 2.39s CPU 2.37s WALL ( 1556 calls) cdiaghg:chol : 2.46s CPU 2.48s WALL ( 9112 calls) cdiaghg:inve : 1.24s CPU 1.21s WALL ( 9112 calls) cdiaghg:para : 2.57s CPU 2.47s WALL ( 18224 calls) Called by h_psi: h_psi:vloc : 179.08s CPU 180.67s WALL ( 9702 calls) h_psi:vnl : 8.85s CPU 8.84s WALL ( 9702 calls) add_vuspsi : 4.51s CPU 4.57s WALL ( 9702 calls) General routines calbec : 4.32s CPU 4.24s WALL ( 9702 calls) fft : 0.04s CPU 0.03s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 159.01s CPU 160.93s WALL ( 732764 calls) interpolate : 0.01s CPU 0.01s WALL ( 4 calls) davcio : 0.14s CPU 0.17s WALL ( 644 calls) Parallel routines fft_scatter : 43.07s CPU 43.79s WALL ( 732787 calls) PWSCF : 4m24.34s CPU 4m40.07s WALL This run was terminated on: 14:28:27 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=