Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:42:58 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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: ./TlClO4.save/ file Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 63 37 10 2025 891 136 Max 64 38 11 2030 915 141 Sum 2299 1345 379 73001 32455 4957 bravais-lattice index = 14 lattice parameter (alat) = 10.1688 a.u. unit-cell volume = 743.5163 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.168772 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Tl 13.00 204.38330 Tl( 1.00) Cl 7.00 35.45300 Cl( 1.00) 6 Sym. Ops. (no 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 280 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035714 k( 2) = ( 0.0119048 -0.0068732 0.0097202), wk = 0.0035714 k( 3) = ( 0.0238095 -0.0137464 0.0194404), wk = 0.0035714 k( 4) = ( 0.0357143 -0.0206197 0.0291606), wk = 0.0035714 k( 5) = ( 0.0476191 -0.0274929 0.0388808), wk = 0.0035714 k( 6) = ( 0.0595238 -0.0343661 0.0486010), wk = 0.0035714 k( 7) = ( 0.0714286 -0.0412393 0.0583212), wk = 0.0035714 k( 8) = ( 0.0833333 -0.0481125 0.0680414), wk = 0.0035714 k( 9) = ( 0.0952381 -0.0549857 0.0777616), wk = 0.0035714 k( 10) = ( 0.1071429 -0.0618590 0.0874818), wk = 0.0035714 k( 11) = ( 0.1190476 -0.0687322 0.0972020), wk = 0.0035714 k( 12) = ( 0.1309524 -0.0756054 0.1069222), wk = 0.0035714 k( 13) = ( 0.1428571 -0.0824786 0.1166424), wk = 0.0035714 k( 14) = ( 0.1547619 -0.0893518 0.1263626), wk = 0.0035714 k( 15) = ( 0.1666667 -0.0962250 0.1360828), wk = 0.0035714 k( 16) = ( 0.1785714 -0.1030983 0.1458030), wk = 0.0035714 k( 17) = ( 0.1904762 -0.1099715 0.1555232), wk = 0.0035714 k( 18) = ( 0.2023810 -0.1168447 0.1652434), wk = 0.0035714 k( 19) = ( 0.2142857 -0.1237179 0.1749635), wk = 0.0035714 k( 20) = ( 0.2261905 -0.1305911 0.1846838), wk = 0.0035714 k( 21) = ( 0.2380952 -0.1374644 0.1944039), wk = 0.0035714 k( 22) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0035714 k( 23) = ( 0.2619048 -0.1512108 0.2138443), wk = 0.0035714 k( 24) = ( 0.2738095 -0.1580840 0.2235645), wk = 0.0035714 k( 25) = ( 0.2857143 -0.1649572 0.2332847), wk = 0.0035714 k( 26) = ( 0.2976190 -0.1718304 0.2430049), wk = 0.0035714 k( 27) = ( 0.3095238 -0.1787037 0.2527251), wk = 0.0035714 k( 28) = ( 0.3214286 -0.1855769 0.2624453), wk = 0.0035714 k( 29) = ( 0.3333333 -0.1924501 0.2721655), wk = 0.0035714 k( 30) = ( 0.3452381 -0.1993233 0.2818857), wk = 0.0035714 k( 31) = ( 0.3571429 -0.2061965 0.2916059), wk = 0.0035714 k( 32) = ( 0.3690476 -0.2130697 0.3013261), wk = 0.0035714 k( 33) = ( 0.3809524 -0.2199430 0.3110463), wk = 0.0035714 k( 34) = ( 0.3928571 -0.2268162 0.3207665), wk = 0.0035714 k( 35) = ( 0.4047619 -0.2336894 0.3304867), wk = 0.0035714 k( 36) = ( 0.4166667 -0.2405626 0.3402069), wk = 0.0035714 k( 37) = ( 0.4285714 -0.2474358 0.3499271), wk = 0.0035714 k( 38) = ( 0.4404762 -0.2543090 0.3596473), wk = 0.0035714 k( 39) = ( 0.4523810 -0.2611823 0.3693675), wk = 0.0035714 k( 40) = ( 0.4642857 -0.2680555 0.3790877), wk = 0.0035714 k( 41) = ( 0.4761905 -0.2749287 0.3888079), wk = 0.0035714 k( 42) = ( 0.4880952 -0.2818019 0.3985281), wk = 0.0035714 k( 43) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0035714 k( 44) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0035714 k( 45) = ( 0.5000000 -0.2749287 0.4179685), wk = 0.0035714 k( 46) = ( 0.5000000 -0.2611823 0.4276887), wk = 0.0035714 k( 47) = ( 0.5000000 -0.2474358 0.4374089), wk = 0.0035714 k( 48) = ( 0.5000000 -0.2336894 0.4471291), wk = 0.0035714 k( 49) = ( 0.5000000 -0.2199430 0.4568493), wk = 0.0035714 k( 50) = ( 0.5000000 -0.2061965 0.4665695), wk = 0.0035714 k( 51) = ( 0.5000000 -0.1924501 0.4762897), wk = 0.0035714 k( 52) = ( 0.5000000 -0.1787036 0.4860099), wk = 0.0035714 k( 53) = ( 0.5000000 -0.1649572 0.4957301), wk = 0.0035714 k( 54) = ( 0.5000000 -0.1512108 0.5054503), wk = 0.0035714 k( 55) = ( 0.5000000 -0.1374644 0.5151705), wk = 0.0035714 k( 56) = ( 0.5000000 -0.1237179 0.5248907), wk = 0.0035714 k( 57) = ( 0.5000000 -0.1099715 0.5346109), wk = 0.0035714 k( 58) = ( 0.5000000 -0.0962250 0.5443311), wk = 0.0035714 k( 59) = ( 0.5000000 -0.0824786 0.5540513), wk = 0.0035714 k( 60) = ( 0.5000000 -0.0687322 0.5637714), wk = 0.0035714 k( 61) = ( 0.5000000 -0.0549857 0.5734916), wk = 0.0035714 k( 62) = ( 0.5000000 -0.0412393 0.5832118), wk = 0.0035714 k( 63) = ( 0.5000000 -0.0274929 0.5929320), wk = 0.0035714 k( 64) = ( 0.5000000 -0.0137464 0.6026522), wk = 0.0035714 k( 65) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0035714 k( 66) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0035714 k( 67) = ( 0.4916667 0.0144338 0.6123724), wk = 0.0035714 k( 68) = ( 0.4833333 0.0288675 0.6123724), wk = 0.0035714 k( 69) = ( 0.4750000 0.0433013 0.6123724), wk = 0.0035714 k( 70) = ( 0.4666667 0.0577350 0.6123724), wk = 0.0035714 k( 71) = ( 0.4583333 0.0721688 0.6123724), wk = 0.0035714 k( 72) = ( 0.4500000 0.0866025 0.6123724), wk = 0.0035714 k( 73) = ( 0.4416667 0.1010363 0.6123724), wk = 0.0035714 k( 74) = ( 0.4333333 0.1154701 0.6123724), wk = 0.0035714 k( 75) = ( 0.4250000 0.1299038 0.6123724), wk = 0.0035714 k( 76) = ( 0.4166667 0.1443376 0.6123724), wk = 0.0035714 k( 77) = ( 0.4083333 0.1587713 0.6123724), wk = 0.0035714 k( 78) = ( 0.4000000 0.1732051 0.6123724), wk = 0.0035714 k( 79) = ( 0.3916667 0.1876388 0.6123724), wk = 0.0035714 k( 80) = ( 0.3833333 0.2020726 0.6123724), wk = 0.0035714 k( 81) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0035714 k( 82) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0035714 k( 83) = ( 0.3664773 0.2115858 0.5984549), wk = 0.0035714 k( 84) = ( 0.3579545 0.2066652 0.5845373), wk = 0.0035714 k( 85) = ( 0.3494318 0.2017446 0.5706198), wk = 0.0035714 k( 86) = ( 0.3409091 0.1968240 0.5567022), wk = 0.0035714 k( 87) = ( 0.3323864 0.1919034 0.5427847), wk = 0.0035714 k( 88) = ( 0.3238636 0.1869828 0.5288671), wk = 0.0035714 k( 89) = ( 0.3153409 0.1820622 0.5149495), wk = 0.0035714 k( 90) = ( 0.3068182 0.1771416 0.5010320), wk = 0.0035714 k( 91) = ( 0.2982955 0.1722210 0.4871144), wk = 0.0035714 k( 92) = ( 0.2897727 0.1673004 0.4731969), wk = 0.0035714 k( 93) = ( 0.2812500 0.1623798 0.4592793), wk = 0.0035714 k( 94) = ( 0.2727273 0.1574592 0.4453618), wk = 0.0035714 k( 95) = ( 0.2642045 0.1525386 0.4314442), wk = 0.0035714 k( 96) = ( 0.2556818 0.1476180 0.4175267), wk = 0.0035714 k( 97) = ( 0.2471591 0.1426974 0.4036091), wk = 0.0035714 k( 98) = ( 0.2386364 0.1377768 0.3896916), wk = 0.0035714 k( 99) = ( 0.2301136 0.1328562 0.3757740), wk = 0.0035714 k( 100) = ( 0.2215909 0.1279356 0.3618564), wk = 0.0035714 k( 101) = ( 0.2130682 0.1230150 0.3479389), wk = 0.0035714 k( 102) = ( 0.2045454 0.1180944 0.3340213), wk = 0.0035714 k( 103) = ( 0.1960227 0.1131738 0.3201038), wk = 0.0035714 k( 104) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0035714 k( 105) = ( 0.1789773 0.1033326 0.2922687), wk = 0.0035714 k( 106) = ( 0.1704546 0.0984120 0.2783511), wk = 0.0035714 k( 107) = ( 0.1619318 0.0934914 0.2644336), wk = 0.0035714 k( 108) = ( 0.1534091 0.0885708 0.2505160), wk = 0.0035714 k( 109) = ( 0.1448864 0.0836502 0.2365984), wk = 0.0035714 k( 110) = ( 0.1363636 0.0787296 0.2226809), wk = 0.0035714 k( 111) = ( 0.1278409 0.0738090 0.2087633), wk = 0.0035714 k( 112) = ( 0.1193182 0.0688884 0.1948458), wk = 0.0035714 k( 113) = ( 0.1107955 0.0639678 0.1809282), wk = 0.0035714 k( 114) = ( 0.1022727 0.0590472 0.1670107), wk = 0.0035714 k( 115) = ( 0.0937500 0.0541266 0.1530931), wk = 0.0035714 k( 116) = ( 0.0852273 0.0492060 0.1391756), wk = 0.0035714 k( 117) = ( 0.0767045 0.0442854 0.1252580), wk = 0.0035714 k( 118) = ( 0.0681818 0.0393648 0.1113404), wk = 0.0035714 k( 119) = ( 0.0596591 0.0344442 0.0974229), wk = 0.0035714 k( 120) = ( 0.0511364 0.0295236 0.0835053), wk = 0.0035714 k( 121) = ( 0.0426136 0.0246030 0.0695878), wk = 0.0035714 k( 122) = ( 0.0340909 0.0196824 0.0556702), wk = 0.0035714 k( 123) = ( 0.0255682 0.0147618 0.0417527), wk = 0.0035714 k( 124) = ( 0.0170455 0.0098412 0.0278351), wk = 0.0035714 k( 125) = ( 0.0085227 0.0049206 0.0139175), wk = 0.0035714 k( 126) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035714 k( 127) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035714 k( 128) = ( 0.0138889 0.0080188 0.0056701), wk = 0.0035714 k( 129) = ( 0.0277778 0.0160375 0.0113402), wk = 0.0035714 k( 130) = ( 0.0416667 0.0240563 0.0170103), wk = 0.0035714 k( 131) = ( 0.0555556 0.0320750 0.0226805), wk = 0.0035714 k( 132) = ( 0.0694444 0.0400938 0.0283506), wk = 0.0035714 k( 133) = ( 0.0833333 0.0481125 0.0340207), wk = 0.0035714 k( 134) = ( 0.0972222 0.0561313 0.0396908), wk = 0.0035714 k( 135) = ( 0.1111111 0.0641500 0.0453609), wk = 0.0035714 k( 136) = ( 0.1250000 0.0721688 0.0510310), wk = 0.0035714 k( 137) = ( 0.1388889 0.0801875 0.0567012), wk = 0.0035714 k( 138) = ( 0.1527778 0.0882063 0.0623713), wk = 0.0035714 k( 139) = ( 0.1666667 0.0962250 0.0680414), wk = 0.0035714 k( 140) = ( 0.1805556 0.1042438 0.0737115), wk = 0.0035714 k( 141) = ( 0.1944444 0.1122625 0.0793816), wk = 0.0035714 k( 142) = ( 0.2083333 0.1202813 0.0850517), wk = 0.0035714 k( 143) = ( 0.2222222 0.1283001 0.0907218), wk = 0.0035714 k( 144) = ( 0.2361111 0.1363188 0.0963920), wk = 0.0035714 k( 145) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0035714 k( 146) = ( 0.2638889 0.1523563 0.1077322), wk = 0.0035714 k( 147) = ( 0.2777778 0.1603751 0.1134023), wk = 0.0035714 k( 148) = ( 0.2916667 0.1683938 0.1190724), wk = 0.0035714 k( 149) = ( 0.3055556 0.1764126 0.1247425), wk = 0.0035714 k( 150) = ( 0.3194444 0.1844313 0.1304126), wk = 0.0035714 k( 151) = ( 0.3333333 0.1924501 0.1360828), wk = 0.0035714 k( 152) = ( 0.3472222 0.2004688 0.1417529), wk = 0.0035714 k( 153) = ( 0.3611111 0.2084876 0.1474230), wk = 0.0035714 k( 154) = ( 0.3750000 0.2165064 0.1530931), wk = 0.0035714 k( 155) = ( 0.3888889 0.2245251 0.1587632), wk = 0.0035714 k( 156) = ( 0.4027778 0.2325439 0.1644333), wk = 0.0035714 k( 157) = ( 0.4166667 0.2405626 0.1701035), wk = 0.0035714 k( 158) = ( 0.4305556 0.2485814 0.1757736), wk = 0.0035714 k( 159) = ( 0.4444444 0.2566001 0.1814437), wk = 0.0035714 k( 160) = ( 0.4583333 0.2646189 0.1871138), wk = 0.0035714 k( 161) = ( 0.4722222 0.2726376 0.1927839), wk = 0.0035714 k( 162) = ( 0.4861111 0.2806564 0.1984540), wk = 0.0035714 k( 163) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0035714 k( 164) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0035714 k( 165) = ( 0.5048077 0.2747965 0.2119751), wk = 0.0035714 k( 166) = ( 0.5096154 0.2609179 0.2198260), wk = 0.0035714 k( 167) = ( 0.5144231 0.2470393 0.2276769), wk = 0.0035714 k( 168) = ( 0.5192308 0.2331607 0.2355279), wk = 0.0035714 k( 169) = ( 0.5240385 0.2192821 0.2433788), wk = 0.0035714 k( 170) = ( 0.5288462 0.2054035 0.2512297), wk = 0.0035714 k( 171) = ( 0.5336538 0.1915248 0.2590806), wk = 0.0035714 k( 172) = ( 0.5384615 0.1776462 0.2669316), wk = 0.0035714 k( 173) = ( 0.5432692 0.1637676 0.2747825), wk = 0.0035714 k( 174) = ( 0.5480769 0.1498890 0.2826334), wk = 0.0035714 k( 175) = ( 0.5528846 0.1360104 0.2904844), wk = 0.0035714 k( 176) = ( 0.5576923 0.1221318 0.2983353), wk = 0.0035714 k( 177) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0035714 k( 178) = ( 0.5673077 0.0943746 0.3140371), wk = 0.0035714 k( 179) = ( 0.5721154 0.0804960 0.3218881), wk = 0.0035714 k( 180) = ( 0.5769231 0.0666173 0.3297390), wk = 0.0035714 k( 181) = ( 0.5817308 0.0527387 0.3375899), wk = 0.0035714 k( 182) = ( 0.5865385 0.0388601 0.3454409), wk = 0.0035714 k( 183) = ( 0.5913462 0.0249815 0.3532918), wk = 0.0035714 k( 184) = ( 0.5961538 0.0111029 0.3611427), wk = 0.0035714 k( 185) = ( 0.6009615 -0.0027757 0.3689936), wk = 0.0035714 k( 186) = ( 0.6057692 -0.0166543 0.3768446), wk = 0.0035714 k( 187) = ( 0.6105769 -0.0305329 0.3846955), wk = 0.0035714 k( 188) = ( 0.6153846 -0.0444116 0.3925464), wk = 0.0035714 k( 189) = ( 0.6201923 -0.0582902 0.4003974), wk = 0.0035714 k( 190) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0035714 k( 191) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0035714 k( 192) = ( 0.6166667 -0.0673575 0.4218566), wk = 0.0035714 k( 193) = ( 0.6083333 -0.0625463 0.4354648), wk = 0.0035714 k( 194) = ( 0.6000000 -0.0577350 0.4490731), wk = 0.0035714 k( 195) = ( 0.5916667 -0.0529238 0.4626814), wk = 0.0035714 k( 196) = ( 0.5833333 -0.0481125 0.4762897), wk = 0.0035714 k( 197) = ( 0.5750000 -0.0433013 0.4898979), wk = 0.0035714 k( 198) = ( 0.5666667 -0.0384900 0.5035062), wk = 0.0035714 k( 199) = ( 0.5583333 -0.0336788 0.5171145), wk = 0.0035714 k( 200) = ( 0.5500000 -0.0288675 0.5307228), wk = 0.0035714 k( 201) = ( 0.5416667 -0.0240563 0.5443310), wk = 0.0035714 k( 202) = ( 0.5333333 -0.0192450 0.5579393), wk = 0.0035714 k( 203) = ( 0.5250000 -0.0144338 0.5715476), wk = 0.0035714 k( 204) = ( 0.5166667 -0.0096225 0.5851559), wk = 0.0035714 k( 205) = ( 0.5083333 -0.0048113 0.5987642), wk = 0.0035714 k( 206) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0035714 k( 207) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0035714 k( 208) = ( 0.5000000 0.0096225 0.5987642), wk = 0.0035714 k( 209) = ( 0.5000000 0.0192450 0.5851559), wk = 0.0035714 k( 210) = ( 0.5000000 0.0288675 0.5715476), wk = 0.0035714 k( 211) = ( 0.5000000 0.0384900 0.5579393), wk = 0.0035714 k( 212) = ( 0.5000000 0.0481125 0.5443310), wk = 0.0035714 k( 213) = ( 0.5000000 0.0577350 0.5307228), wk = 0.0035714 k( 214) = ( 0.5000000 0.0673575 0.5171145), wk = 0.0035714 k( 215) = ( 0.5000000 0.0769800 0.5035062), wk = 0.0035714 k( 216) = ( 0.5000000 0.0866025 0.4898979), wk = 0.0035714 k( 217) = ( 0.5000000 0.0962250 0.4762897), wk = 0.0035714 k( 218) = ( 0.5000000 0.1058476 0.4626814), wk = 0.0035714 k( 219) = ( 0.5000000 0.1154701 0.4490731), wk = 0.0035714 k( 220) = ( 0.5000000 0.1250926 0.4354648), wk = 0.0035714 k( 221) = ( 0.5000000 0.1347151 0.4218566), wk = 0.0035714 k( 222) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0035714 k( 223) = ( 0.5000000 0.1539601 0.3946400), wk = 0.0035714 k( 224) = ( 0.5000000 0.1635826 0.3810317), wk = 0.0035714 k( 225) = ( 0.5000000 0.1732051 0.3674235), wk = 0.0035714 k( 226) = ( 0.5000000 0.1828276 0.3538152), wk = 0.0035714 k( 227) = ( 0.5000000 0.1924501 0.3402069), wk = 0.0035714 k( 228) = ( 0.5000000 0.2020726 0.3265986), wk = 0.0035714 k( 229) = ( 0.5000000 0.2116951 0.3129904), wk = 0.0035714 k( 230) = ( 0.5000000 0.2213176 0.2993821), wk = 0.0035714 k( 231) = ( 0.5000000 0.2309401 0.2857738), wk = 0.0035714 k( 232) = ( 0.5000000 0.2405626 0.2721655), wk = 0.0035714 k( 233) = ( 0.5000000 0.2501851 0.2585572), wk = 0.0035714 k( 234) = ( 0.5000000 0.2598076 0.2449490), wk = 0.0035714 k( 235) = ( 0.5000000 0.2694301 0.2313407), wk = 0.0035714 k( 236) = ( 0.5000000 0.2790526 0.2177324), wk = 0.0035714 k( 237) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0035714 k( 238) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0035714 k( 239) = ( 0.4951923 0.2858994 0.2198260), wk = 0.0035714 k( 240) = ( 0.4903846 0.2831237 0.2355279), wk = 0.0035714 k( 241) = ( 0.4855769 0.2803480 0.2512297), wk = 0.0035714 k( 242) = ( 0.4807692 0.2775722 0.2669316), wk = 0.0035714 k( 243) = ( 0.4759615 0.2747965 0.2826334), wk = 0.0035714 k( 244) = ( 0.4711538 0.2720208 0.2983353), wk = 0.0035714 k( 245) = ( 0.4663462 0.2692451 0.3140371), wk = 0.0035714 k( 246) = ( 0.4615385 0.2664694 0.3297390), wk = 0.0035714 k( 247) = ( 0.4567308 0.2636936 0.3454409), wk = 0.0035714 k( 248) = ( 0.4519231 0.2609179 0.3611427), wk = 0.0035714 k( 249) = ( 0.4471154 0.2581422 0.3768446), wk = 0.0035714 k( 250) = ( 0.4423077 0.2553665 0.3925464), wk = 0.0035714 k( 251) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0035714 k( 252) = ( 0.4326923 0.2498150 0.4239501), wk = 0.0035714 k( 253) = ( 0.4278846 0.2470393 0.4396520), wk = 0.0035714 k( 254) = ( 0.4230769 0.2442636 0.4553539), wk = 0.0035714 k( 255) = ( 0.4182692 0.2414879 0.4710557), wk = 0.0035714 k( 256) = ( 0.4134615 0.2387121 0.4867576), wk = 0.0035714 k( 257) = ( 0.4086538 0.2359364 0.5024594), wk = 0.0035714 k( 258) = ( 0.4038462 0.2331607 0.5181613), wk = 0.0035714 k( 259) = ( 0.3990385 0.2303850 0.5338632), wk = 0.0035714 k( 260) = ( 0.3942308 0.2276092 0.5495650), wk = 0.0035714 k( 261) = ( 0.3894231 0.2248335 0.5652669), wk = 0.0035714 k( 262) = ( 0.3846154 0.2220578 0.5809687), wk = 0.0035714 k( 263) = ( 0.3798077 0.2192821 0.5966706), wk = 0.0035714 k( 264) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0035714 k( 265) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0035714 k( 266) = ( 0.6166667 -0.0866025 0.4082483), wk = 0.0035714 k( 267) = ( 0.6083333 -0.1010363 0.4082483), wk = 0.0035714 k( 268) = ( 0.6000000 -0.1154701 0.4082483), wk = 0.0035714 k( 269) = ( 0.5916667 -0.1299038 0.4082483), wk = 0.0035714 k( 270) = ( 0.5833333 -0.1443376 0.4082483), wk = 0.0035714 k( 271) = ( 0.5750000 -0.1587713 0.4082483), wk = 0.0035714 k( 272) = ( 0.5666667 -0.1732051 0.4082483), wk = 0.0035714 k( 273) = ( 0.5583333 -0.1876388 0.4082483), wk = 0.0035714 k( 274) = ( 0.5500000 -0.2020726 0.4082483), wk = 0.0035714 k( 275) = ( 0.5416667 -0.2165064 0.4082483), wk = 0.0035714 k( 276) = ( 0.5333333 -0.2309401 0.4082483), wk = 0.0035714 k( 277) = ( 0.5250000 -0.2453739 0.4082483), wk = 0.0035714 k( 278) = ( 0.5166667 -0.2598076 0.4082483), wk = 0.0035714 k( 279) = ( 0.5083333 -0.2742414 0.4082483), wk = 0.0035714 k( 280) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0035714 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035714 k( 2) = ( 0.0119048 0.0000000 0.0119048), wk = 0.0035714 k( 3) = ( 0.0238095 0.0000000 0.0238095), wk = 0.0035714 k( 4) = ( 0.0357143 0.0000000 0.0357143), wk = 0.0035714 k( 5) = ( 0.0476191 0.0000000 0.0476191), wk = 0.0035714 k( 6) = ( 0.0595238 -0.0000000 0.0595238), wk = 0.0035714 k( 7) = ( 0.0714286 0.0000000 0.0714286), wk = 0.0035714 k( 8) = ( 0.0833333 0.0000000 0.0833333), wk = 0.0035714 k( 9) = ( 0.0952381 0.0000000 0.0952381), wk = 0.0035714 k( 10) = ( 0.1071429 0.0000000 0.1071429), wk = 0.0035714 k( 11) = ( 0.1190476 -0.0000000 0.1190476), wk = 0.0035714 k( 12) = ( 0.1309524 0.0000000 0.1309524), wk = 0.0035714 k( 13) = ( 0.1428571 0.0000000 0.1428571), wk = 0.0035714 k( 14) = ( 0.1547619 0.0000000 0.1547619), wk = 0.0035714 k( 15) = ( 0.1666667 0.0000000 0.1666667), wk = 0.0035714 k( 16) = ( 0.1785714 -0.0000000 0.1785714), wk = 0.0035714 k( 17) = ( 0.1904762 0.0000000 0.1904762), wk = 0.0035714 k( 18) = ( 0.2023810 0.0000000 0.2023810), wk = 0.0035714 k( 19) = ( 0.2142857 0.0000000 0.2142857), wk = 0.0035714 k( 20) = ( 0.2261905 0.0000000 0.2261905), wk = 0.0035714 k( 21) = ( 0.2380952 -0.0000000 0.2380952), wk = 0.0035714 k( 22) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0035714 k( 23) = ( 0.2619048 0.0000000 0.2619048), wk = 0.0035714 k( 24) = ( 0.2738095 0.0000000 0.2738095), wk = 0.0035714 k( 25) = ( 0.2857143 0.0000000 0.2857143), wk = 0.0035714 k( 26) = ( 0.2976190 0.0000000 0.2976190), wk = 0.0035714 k( 27) = ( 0.3095238 0.0000000 0.3095238), wk = 0.0035714 k( 28) = ( 0.3214286 0.0000000 0.3214286), wk = 0.0035714 k( 29) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0035714 k( 30) = ( 0.3452381 0.0000000 0.3452381), wk = 0.0035714 k( 31) = ( 0.3571429 -0.0000000 0.3571429), wk = 0.0035714 k( 32) = ( 0.3690476 -0.0000000 0.3690476), wk = 0.0035714 k( 33) = ( 0.3809524 0.0000000 0.3809524), wk = 0.0035714 k( 34) = ( 0.3928571 0.0000000 0.3928571), wk = 0.0035714 k( 35) = ( 0.4047619 0.0000000 0.4047619), wk = 0.0035714 k( 36) = ( 0.4166667 0.0000000 0.4166667), wk = 0.0035714 k( 37) = ( 0.4285714 0.0000000 0.4285714), wk = 0.0035714 k( 38) = ( 0.4404762 0.0000000 0.4404762), wk = 0.0035714 k( 39) = ( 0.4523810 0.0000000 0.4523810), wk = 0.0035714 k( 40) = ( 0.4642857 0.0000000 0.4642857), wk = 0.0035714 k( 41) = ( 0.4761905 -0.0000000 0.4761905), wk = 0.0035714 k( 42) = ( 0.4880952 -0.0000000 0.4880952), wk = 0.0035714 k( 43) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0035714 k( 44) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0035714 k( 45) = ( 0.5000000 0.0119048 0.5119048), wk = 0.0035714 k( 46) = ( 0.5000000 0.0238095 0.5238095), wk = 0.0035714 k( 47) = ( 0.5000000 0.0357143 0.5357143), wk = 0.0035714 k( 48) = ( 0.5000000 0.0476191 0.5476191), wk = 0.0035714 k( 49) = ( 0.5000000 0.0595238 0.5595238), wk = 0.0035714 k( 50) = ( 0.5000000 0.0714286 0.5714286), wk = 0.0035714 k( 51) = ( 0.5000000 0.0833333 0.5833333), wk = 0.0035714 k( 52) = ( 0.5000000 0.0952381 0.5952381), wk = 0.0035714 k( 53) = ( 0.5000000 0.1071429 0.6071429), wk = 0.0035714 k( 54) = ( 0.5000000 0.1190476 0.6190476), wk = 0.0035714 k( 55) = ( 0.5000000 0.1309524 0.6309524), wk = 0.0035714 k( 56) = ( 0.5000000 0.1428571 0.6428571), wk = 0.0035714 k( 57) = ( 0.5000000 0.1547619 0.6547619), wk = 0.0035714 k( 58) = ( 0.5000000 0.1666667 0.6666667), wk = 0.0035714 k( 59) = ( 0.5000000 0.1785714 0.6785714), wk = 0.0035714 k( 60) = ( 0.5000000 0.1904762 0.6904762), wk = 0.0035714 k( 61) = ( 0.5000000 0.2023810 0.7023810), wk = 0.0035714 k( 62) = ( 0.5000000 0.2142857 0.7142857), wk = 0.0035714 k( 63) = ( 0.5000000 0.2261905 0.7261905), wk = 0.0035714 k( 64) = ( 0.5000000 0.2380952 0.7380952), wk = 0.0035714 k( 65) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0035714 k( 66) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0035714 k( 67) = ( 0.4916667 0.2583333 0.7500000), wk = 0.0035714 k( 68) = ( 0.4833333 0.2666667 0.7500000), wk = 0.0035714 k( 69) = ( 0.4750000 0.2750000 0.7500000), wk = 0.0035714 k( 70) = ( 0.4666667 0.2833333 0.7500000), wk = 0.0035714 k( 71) = ( 0.4583333 0.2916667 0.7500000), wk = 0.0035714 k( 72) = ( 0.4500000 0.3000000 0.7500000), wk = 0.0035714 k( 73) = ( 0.4416667 0.3083333 0.7500000), wk = 0.0035714 k( 74) = ( 0.4333333 0.3166667 0.7500000), wk = 0.0035714 k( 75) = ( 0.4250000 0.3250000 0.7500000), wk = 0.0035714 k( 76) = ( 0.4166667 0.3333333 0.7500000), wk = 0.0035714 k( 77) = ( 0.4083333 0.3416667 0.7500000), wk = 0.0035714 k( 78) = ( 0.4000000 0.3500000 0.7500000), wk = 0.0035714 k( 79) = ( 0.3916667 0.3583333 0.7500000), wk = 0.0035714 k( 80) = ( 0.3833333 0.3666667 0.7500000), wk = 0.0035714 k( 81) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0035714 k( 82) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0035714 k( 83) = ( 0.3664773 0.3664773 0.7329546), wk = 0.0035714 k( 84) = ( 0.3579545 0.3579545 0.7159091), wk = 0.0035714 k( 85) = ( 0.3494318 0.3494318 0.6988636), wk = 0.0035714 k( 86) = ( 0.3409091 0.3409091 0.6818182), wk = 0.0035714 k( 87) = ( 0.3323864 0.3323864 0.6647727), wk = 0.0035714 k( 88) = ( 0.3238636 0.3238636 0.6477273), wk = 0.0035714 k( 89) = ( 0.3153409 0.3153409 0.6306818), wk = 0.0035714 k( 90) = ( 0.3068182 0.3068182 0.6136364), wk = 0.0035714 k( 91) = ( 0.2982955 0.2982955 0.5965909), wk = 0.0035714 k( 92) = ( 0.2897727 0.2897727 0.5795455), wk = 0.0035714 k( 93) = ( 0.2812500 0.2812500 0.5625000), wk = 0.0035714 k( 94) = ( 0.2727273 0.2727273 0.5454545), wk = 0.0035714 k( 95) = ( 0.2642045 0.2642045 0.5284091), wk = 0.0035714 k( 96) = ( 0.2556818 0.2556818 0.5113636), wk = 0.0035714 k( 97) = ( 0.2471591 0.2471591 0.4943182), wk = 0.0035714 k( 98) = ( 0.2386364 0.2386364 0.4772727), wk = 0.0035714 k( 99) = ( 0.2301136 0.2301136 0.4602273), wk = 0.0035714 k( 100) = ( 0.2215909 0.2215909 0.4431818), wk = 0.0035714 k( 101) = ( 0.2130682 0.2130682 0.4261364), wk = 0.0035714 k( 102) = ( 0.2045454 0.2045454 0.4090909), wk = 0.0035714 k( 103) = ( 0.1960227 0.1960227 0.3920455), wk = 0.0035714 k( 104) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0035714 k( 105) = ( 0.1789773 0.1789773 0.3579545), wk = 0.0035714 k( 106) = ( 0.1704546 0.1704546 0.3409091), wk = 0.0035714 k( 107) = ( 0.1619318 0.1619318 0.3238636), wk = 0.0035714 k( 108) = ( 0.1534091 0.1534091 0.3068182), wk = 0.0035714 k( 109) = ( 0.1448864 0.1448864 0.2897727), wk = 0.0035714 k( 110) = ( 0.1363636 0.1363636 0.2727273), wk = 0.0035714 k( 111) = ( 0.1278409 0.1278409 0.2556818), wk = 0.0035714 k( 112) = ( 0.1193182 0.1193182 0.2386364), wk = 0.0035714 k( 113) = ( 0.1107955 0.1107955 0.2215909), wk = 0.0035714 k( 114) = ( 0.1022727 0.1022727 0.2045454), wk = 0.0035714 k( 115) = ( 0.0937500 0.0937500 0.1875000), wk = 0.0035714 k( 116) = ( 0.0852273 0.0852273 0.1704546), wk = 0.0035714 k( 117) = ( 0.0767045 0.0767045 0.1534091), wk = 0.0035714 k( 118) = ( 0.0681818 0.0681818 0.1363636), wk = 0.0035714 k( 119) = ( 0.0596591 0.0596591 0.1193182), wk = 0.0035714 k( 120) = ( 0.0511364 0.0511364 0.1022727), wk = 0.0035714 k( 121) = ( 0.0426136 0.0426136 0.0852273), wk = 0.0035714 k( 122) = ( 0.0340909 0.0340909 0.0681818), wk = 0.0035714 k( 123) = ( 0.0255682 0.0255682 0.0511364), wk = 0.0035714 k( 124) = ( 0.0170455 0.0170455 0.0340909), wk = 0.0035714 k( 125) = ( 0.0085227 0.0085227 0.0170455), wk = 0.0035714 k( 126) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035714 k( 127) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035714 k( 128) = ( 0.0138889 0.0138889 0.0138889), wk = 0.0035714 k( 129) = ( 0.0277778 0.0277778 0.0277778), wk = 0.0035714 k( 130) = ( 0.0416667 0.0416667 0.0416667), wk = 0.0035714 k( 131) = ( 0.0555556 0.0555556 0.0555556), wk = 0.0035714 k( 132) = ( 0.0694444 0.0694444 0.0694444), wk = 0.0035714 k( 133) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0035714 k( 134) = ( 0.0972222 0.0972222 0.0972222), wk = 0.0035714 k( 135) = ( 0.1111111 0.1111111 0.1111111), wk = 0.0035714 k( 136) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0035714 k( 137) = ( 0.1388889 0.1388889 0.1388889), wk = 0.0035714 k( 138) = ( 0.1527778 0.1527778 0.1527778), wk = 0.0035714 k( 139) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0035714 k( 140) = ( 0.1805556 0.1805556 0.1805556), wk = 0.0035714 k( 141) = ( 0.1944444 0.1944444 0.1944444), wk = 0.0035714 k( 142) = ( 0.2083333 0.2083333 0.2083333), wk = 0.0035714 k( 143) = ( 0.2222222 0.2222222 0.2222222), wk = 0.0035714 k( 144) = ( 0.2361111 0.2361111 0.2361111), wk = 0.0035714 k( 145) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0035714 k( 146) = ( 0.2638889 0.2638889 0.2638889), wk = 0.0035714 k( 147) = ( 0.2777778 0.2777778 0.2777778), wk = 0.0035714 k( 148) = ( 0.2916667 0.2916667 0.2916667), wk = 0.0035714 k( 149) = ( 0.3055556 0.3055556 0.3055556), wk = 0.0035714 k( 150) = ( 0.3194444 0.3194444 0.3194444), wk = 0.0035714 k( 151) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0035714 k( 152) = ( 0.3472222 0.3472222 0.3472222), wk = 0.0035714 k( 153) = ( 0.3611111 0.3611111 0.3611111), wk = 0.0035714 k( 154) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0035714 k( 155) = ( 0.3888889 0.3888889 0.3888889), wk = 0.0035714 k( 156) = ( 0.4027778 0.4027778 0.4027778), wk = 0.0035714 k( 157) = ( 0.4166667 0.4166667 0.4166667), wk = 0.0035714 k( 158) = ( 0.4305556 0.4305556 0.4305556), wk = 0.0035714 k( 159) = ( 0.4444444 0.4444444 0.4444444), wk = 0.0035714 k( 160) = ( 0.4583333 0.4583333 0.4583333), wk = 0.0035714 k( 161) = ( 0.4722222 0.4722222 0.4722222), wk = 0.0035714 k( 162) = ( 0.4861111 0.4861111 0.4861111), wk = 0.0035714 k( 163) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0035714 k( 164) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0035714 k( 165) = ( 0.5048077 0.4903846 0.5048077), wk = 0.0035714 k( 166) = ( 0.5096154 0.4807692 0.5096154), wk = 0.0035714 k( 167) = ( 0.5144231 0.4711538 0.5144231), wk = 0.0035714 k( 168) = ( 0.5192308 0.4615385 0.5192308), wk = 0.0035714 k( 169) = ( 0.5240385 0.4519231 0.5240385), wk = 0.0035714 k( 170) = ( 0.5288462 0.4423077 0.5288462), wk = 0.0035714 k( 171) = ( 0.5336538 0.4326923 0.5336538), wk = 0.0035714 k( 172) = ( 0.5384615 0.4230769 0.5384615), wk = 0.0035714 k( 173) = ( 0.5432692 0.4134615 0.5432692), wk = 0.0035714 k( 174) = ( 0.5480769 0.4038462 0.5480769), wk = 0.0035714 k( 175) = ( 0.5528846 0.3942308 0.5528846), wk = 0.0035714 k( 176) = ( 0.5576923 0.3846154 0.5576923), wk = 0.0035714 k( 177) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0035714 k( 178) = ( 0.5673077 0.3653846 0.5673077), wk = 0.0035714 k( 179) = ( 0.5721154 0.3557692 0.5721154), wk = 0.0035714 k( 180) = ( 0.5769231 0.3461538 0.5769231), wk = 0.0035714 k( 181) = ( 0.5817308 0.3365385 0.5817308), wk = 0.0035714 k( 182) = ( 0.5865385 0.3269231 0.5865385), wk = 0.0035714 k( 183) = ( 0.5913462 0.3173077 0.5913462), wk = 0.0035714 k( 184) = ( 0.5961538 0.3076923 0.5961538), wk = 0.0035714 k( 185) = ( 0.6009615 0.2980769 0.6009615), wk = 0.0035714 k( 186) = ( 0.6057692 0.2884615 0.6057692), wk = 0.0035714 k( 187) = ( 0.6105769 0.2788462 0.6105769), wk = 0.0035714 k( 188) = ( 0.6153846 0.2692308 0.6153846), wk = 0.0035714 k( 189) = ( 0.6201923 0.2596154 0.6201923), wk = 0.0035714 k( 190) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0035714 k( 191) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0035714 k( 192) = ( 0.6166667 0.2500000 0.6333333), wk = 0.0035714 k( 193) = ( 0.6083333 0.2500000 0.6416667), wk = 0.0035714 k( 194) = ( 0.6000000 0.2500000 0.6500000), wk = 0.0035714 k( 195) = ( 0.5916667 0.2500000 0.6583333), wk = 0.0035714 k( 196) = ( 0.5833333 0.2500000 0.6666667), wk = 0.0035714 k( 197) = ( 0.5750000 0.2500000 0.6750000), wk = 0.0035714 k( 198) = ( 0.5666667 0.2500000 0.6833333), wk = 0.0035714 k( 199) = ( 0.5583333 0.2500000 0.6916667), wk = 0.0035714 k( 200) = ( 0.5500000 0.2500000 0.7000000), wk = 0.0035714 k( 201) = ( 0.5416667 0.2500000 0.7083333), wk = 0.0035714 k( 202) = ( 0.5333333 0.2500000 0.7166667), wk = 0.0035714 k( 203) = ( 0.5250000 0.2500000 0.7250000), wk = 0.0035714 k( 204) = ( 0.5166667 0.2500000 0.7333333), wk = 0.0035714 k( 205) = ( 0.5083333 0.2500000 0.7416667), wk = 0.0035714 k( 206) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0035714 k( 207) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0035714 k( 208) = ( 0.5000000 0.2583333 0.7416667), wk = 0.0035714 k( 209) = ( 0.5000000 0.2666667 0.7333333), wk = 0.0035714 k( 210) = ( 0.5000000 0.2750000 0.7250000), wk = 0.0035714 k( 211) = ( 0.5000000 0.2833333 0.7166667), wk = 0.0035714 k( 212) = ( 0.5000000 0.2916667 0.7083333), wk = 0.0035714 k( 213) = ( 0.5000000 0.3000000 0.7000000), wk = 0.0035714 k( 214) = ( 0.5000000 0.3083333 0.6916667), wk = 0.0035714 k( 215) = ( 0.5000000 0.3166667 0.6833333), wk = 0.0035714 k( 216) = ( 0.5000000 0.3250000 0.6750000), wk = 0.0035714 k( 217) = ( 0.5000000 0.3333333 0.6666667), wk = 0.0035714 k( 218) = ( 0.5000000 0.3416667 0.6583333), wk = 0.0035714 k( 219) = ( 0.5000000 0.3500000 0.6500000), wk = 0.0035714 k( 220) = ( 0.5000000 0.3583333 0.6416667), wk = 0.0035714 k( 221) = ( 0.5000000 0.3666667 0.6333333), wk = 0.0035714 k( 222) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0035714 k( 223) = ( 0.5000000 0.3833333 0.6166667), wk = 0.0035714 k( 224) = ( 0.5000000 0.3916667 0.6083333), wk = 0.0035714 k( 225) = ( 0.5000000 0.4000000 0.6000000), wk = 0.0035714 k( 226) = ( 0.5000000 0.4083333 0.5916667), wk = 0.0035714 k( 227) = ( 0.5000000 0.4166667 0.5833333), wk = 0.0035714 k( 228) = ( 0.5000000 0.4250000 0.5750000), wk = 0.0035714 k( 229) = ( 0.5000000 0.4333333 0.5666667), wk = 0.0035714 k( 230) = ( 0.5000000 0.4416667 0.5583333), wk = 0.0035714 k( 231) = ( 0.5000000 0.4500000 0.5500000), wk = 0.0035714 k( 232) = ( 0.5000000 0.4583333 0.5416667), wk = 0.0035714 k( 233) = ( 0.5000000 0.4666667 0.5333333), wk = 0.0035714 k( 234) = ( 0.5000000 0.4750000 0.5250000), wk = 0.0035714 k( 235) = ( 0.5000000 0.4833333 0.5166667), wk = 0.0035714 k( 236) = ( 0.5000000 0.4916667 0.5083333), wk = 0.0035714 k( 237) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0035714 k( 238) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0035714 k( 239) = ( 0.4951923 0.4951923 0.5096154), wk = 0.0035714 k( 240) = ( 0.4903846 0.4903846 0.5192308), wk = 0.0035714 k( 241) = ( 0.4855769 0.4855769 0.5288462), wk = 0.0035714 k( 242) = ( 0.4807692 0.4807692 0.5384615), wk = 0.0035714 k( 243) = ( 0.4759615 0.4759615 0.5480769), wk = 0.0035714 k( 244) = ( 0.4711538 0.4711538 0.5576923), wk = 0.0035714 k( 245) = ( 0.4663462 0.4663462 0.5673077), wk = 0.0035714 k( 246) = ( 0.4615385 0.4615385 0.5769231), wk = 0.0035714 k( 247) = ( 0.4567308 0.4567308 0.5865385), wk = 0.0035714 k( 248) = ( 0.4519231 0.4519231 0.5961539), wk = 0.0035714 k( 249) = ( 0.4471154 0.4471154 0.6057692), wk = 0.0035714 k( 250) = ( 0.4423077 0.4423077 0.6153846), wk = 0.0035714 k( 251) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0035714 k( 252) = ( 0.4326923 0.4326923 0.6346154), wk = 0.0035714 k( 253) = ( 0.4278846 0.4278846 0.6442308), wk = 0.0035714 k( 254) = ( 0.4230769 0.4230769 0.6538462), wk = 0.0035714 k( 255) = ( 0.4182692 0.4182692 0.6634615), wk = 0.0035714 k( 256) = ( 0.4134615 0.4134615 0.6730769), wk = 0.0035714 k( 257) = ( 0.4086538 0.4086538 0.6826923), wk = 0.0035714 k( 258) = ( 0.4038462 0.4038462 0.6923077), wk = 0.0035714 k( 259) = ( 0.3990385 0.3990385 0.7019231), wk = 0.0035714 k( 260) = ( 0.3942308 0.3942308 0.7115385), wk = 0.0035714 k( 261) = ( 0.3894231 0.3894231 0.7211539), wk = 0.0035714 k( 262) = ( 0.3846154 0.3846154 0.7307692), wk = 0.0035714 k( 263) = ( 0.3798077 0.3798077 0.7403846), wk = 0.0035714 k( 264) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0035714 k( 265) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0035714 k( 266) = ( 0.6166667 0.2333333 0.6166667), wk = 0.0035714 k( 267) = ( 0.6083333 0.2166667 0.6083333), wk = 0.0035714 k( 268) = ( 0.6000000 0.2000000 0.6000000), wk = 0.0035714 k( 269) = ( 0.5916667 0.1833333 0.5916667), wk = 0.0035714 k( 270) = ( 0.5833333 0.1666667 0.5833333), wk = 0.0035714 k( 271) = ( 0.5750000 0.1500000 0.5750000), wk = 0.0035714 k( 272) = ( 0.5666667 0.1333333 0.5666667), wk = 0.0035714 k( 273) = ( 0.5583333 0.1166667 0.5583333), wk = 0.0035714 k( 274) = ( 0.5500000 0.1000000 0.5500000), wk = 0.0035714 k( 275) = ( 0.5416667 0.0833333 0.5416667), wk = 0.0035714 k( 276) = ( 0.5333333 0.0666667 0.5333333), wk = 0.0035714 k( 277) = ( 0.5250000 0.0500000 0.5250000), wk = 0.0035714 k( 278) = ( 0.5166667 0.0333333 0.5166667), wk = 0.0035714 k( 279) = ( 0.5083333 0.0166667 0.5083333), wk = 0.0035714 k( 280) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0035714 Dense grid: 73001 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 32455 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.19 Mb ( 240, 52) NL pseudopotentials 0.23 Mb ( 120, 124) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2028) G-vector shells 0.00 Mb ( 485) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.76 Mb ( 240, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.20 Mb ( 124, 2, 52) Check: negative/imaginary core charge= -0.000003 0.000000 The potential is recalculated from file : ./TlClO4.save/charge-density.dat Starting wfc are 58 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.2 secs Computing kpt #: 2 total cpu time spent up to now is 3.8 secs Computing kpt #: 3 total cpu time spent up to now is 4.3 secs Computing kpt #: 4 total cpu time spent up to now is 4.9 secs Computing kpt #: 5 total cpu time spent up to now is 5.5 secs Computing kpt #: 6 total cpu time spent up to now is 6.1 secs Computing kpt #: 7 total cpu time spent up to now is 6.7 secs Computing kpt #: 8 total cpu time spent up to now is 7.3 secs Computing kpt #: 9 total cpu time spent up to now is 7.9 secs Computing kpt #: 10 total cpu time spent up to now is 8.5 secs Computing kpt #: 11 total cpu time spent up to now is 9.1 secs Computing kpt #: 12 total cpu time spent up to now is 9.7 secs Computing kpt #: 13 total cpu time spent up to now is 10.6 secs Computing kpt #: 14 total cpu time spent up to now is 11.2 secs Computing kpt #: 15 total cpu time spent up to now is 11.7 secs Computing kpt #: 16 total cpu time spent up to now is 12.3 secs Computing kpt #: 17 total cpu time spent up to now is 12.9 secs Computing kpt #: 18 total cpu time spent up to now is 13.5 secs Computing kpt #: 19 total cpu time spent up to now is 14.1 secs Computing kpt #: 20 total cpu time spent up to now is 14.7 secs Computing kpt #: 21 total cpu time spent up to now is 15.3 secs Computing kpt #: 22 total cpu time spent up to now is 15.9 secs Computing kpt #: 23 total cpu time spent up to now is 16.5 secs Computing kpt #: 24 total cpu time spent up to now is 17.1 secs Computing kpt #: 25 total cpu time spent up to now is 17.9 secs Computing kpt #: 26 total cpu time spent up to now is 18.5 secs Computing kpt #: 27 total cpu time spent up to now is 19.2 secs Computing kpt #: 28 total cpu time spent up to now is 20.0 secs Computing kpt #: 29 total cpu time spent up to now is 20.8 secs Computing kpt #: 30 total cpu time spent up to now is 21.7 secs Computing kpt #: 31 total cpu time spent up to now is 22.5 secs Computing kpt #: 32 total cpu time spent up to now is 23.4 secs Computing kpt #: 33 total cpu time spent up to now is 24.2 secs Computing kpt #: 34 total cpu time spent up to now is 25.1 secs Computing kpt #: 35 total cpu time spent up to now is 26.0 secs Computing kpt #: 36 total cpu time spent up to now is 26.8 secs Computing kpt #: 37 total cpu time spent up to now is 27.7 secs Computing kpt #: 38 total cpu time spent up to now is 28.6 secs Computing kpt #: 39 total cpu time spent up to now is 29.5 secs Computing kpt #: 40 total cpu time spent up to now is 30.4 secs Computing kpt #: 41 total cpu time spent up to now is 31.3 secs Computing kpt #: 42 total cpu time spent up to now is 32.2 secs Computing kpt #: 43 total cpu time spent up to now is 33.0 secs Computing kpt #: 44 total cpu time spent up to now is 33.9 secs Computing kpt #: 45 total cpu time spent up to now is 34.8 secs Computing kpt #: 46 total cpu time spent up to now is 35.6 secs Computing kpt #: 47 total cpu time spent up to now is 36.5 secs Computing kpt #: 48 total cpu time spent up to now is 37.4 secs Computing kpt #: 49 total cpu time spent up to now is 38.3 secs Computing kpt #: 50 total cpu time spent up to now is 39.1 secs Computing kpt #: 51 total cpu time spent up to now is 40.1 secs Computing kpt #: 52 total cpu time spent up to now is 41.1 secs Computing kpt #: 53 total cpu time spent up to now is 42.0 secs Computing kpt #: 54 total cpu time spent up to now is 42.8 secs Computing kpt #: 55 total cpu time spent up to now is 43.9 secs Computing kpt #: 56 total cpu time spent up to now is 44.8 secs Computing kpt #: 57 total cpu time spent up to now is 45.7 secs Computing kpt #: 58 total cpu time spent up to now is 46.7 secs Computing kpt #: 59 total cpu time spent up to now is 47.7 secs Computing kpt #: 60 total cpu time spent up to now is 48.6 secs Computing kpt #: 61 total cpu time spent up to now is 49.4 secs Computing kpt #: 62 total cpu time spent up to now is 50.2 secs Computing kpt #: 63 total cpu time spent up to now is 51.1 secs Computing kpt #: 64 total cpu time spent up to now is 52.0 secs Computing kpt #: 65 total cpu time spent up to now is 53.0 secs Computing kpt #: 66 total cpu time spent up to now is 53.8 secs Computing kpt #: 67 total cpu time spent up to now is 54.7 secs Computing kpt #: 68 total cpu time spent up to now is 55.5 secs Computing kpt #: 69 total cpu time spent up to now is 56.4 secs Computing kpt #: 70 total cpu time spent up to now is 57.2 secs Computing kpt #: 71 total cpu time spent up to now is 58.2 secs Computing kpt #: 72 total cpu time spent up to now is 59.1 secs Computing kpt #: 73 total cpu time spent up to now is 59.9 secs Computing kpt #: 74 total cpu time spent up to now is 60.8 secs Computing kpt #: 75 total cpu time spent up to now is 61.6 secs Computing kpt #: 76 total cpu time spent up to now is 62.6 secs Computing kpt #: 77 total cpu time spent up to now is 63.4 secs Computing kpt #: 78 total cpu time spent up to now is 64.4 secs Computing kpt #: 79 total cpu time spent up to now is 65.3 secs Computing kpt #: 80 total cpu time spent up to now is 66.3 secs Computing kpt #: 81 total cpu time spent up to now is 67.2 secs Computing kpt #: 82 total cpu time spent up to now is 68.2 secs Computing kpt #: 83 total cpu time spent up to now is 69.2 secs Computing kpt #: 84 total cpu time spent up to now is 70.0 secs Computing kpt #: 85 total cpu time spent up to now is 70.9 secs Computing kpt #: 86 total cpu time spent up to now is 71.9 secs Computing kpt #: 87 total cpu time spent up to now is 72.7 secs Computing kpt #: 88 total cpu time spent up to now is 73.5 secs Computing kpt #: 89 total cpu time spent up to now is 74.3 secs Computing kpt #: 90 total cpu time spent up to now is 75.1 secs Computing kpt #: 91 total cpu time spent up to now is 76.0 secs Computing kpt #: 92 total cpu time spent up to now is 76.8 secs Computing kpt #: 93 total cpu time spent up to now is 77.6 secs Computing kpt #: 94 total cpu time spent up to now is 78.4 secs Computing kpt #: 95 total cpu time spent up to now is 79.3 secs Computing kpt #: 96 total cpu time spent up to now is 80.4 secs Computing kpt #: 97 total cpu time spent up to now is 81.5 secs Computing kpt #: 98 total cpu time spent up to now is 82.3 secs Computing kpt #: 99 total cpu time spent up to now is 83.0 secs Computing kpt #: 100 total cpu time spent up to now is 83.8 secs Computing kpt #: 101 total cpu time spent up to now is 84.5 secs Computing kpt #: 102 total cpu time spent up to now is 85.2 secs Computing kpt #: 103 total cpu time spent up to now is 85.8 secs Computing kpt #: 104 total cpu time spent up to now is 86.4 secs Computing kpt #: 105 total cpu time spent up to now is 86.9 secs Computing kpt #: 106 total cpu time spent up to now is 87.5 secs Computing kpt #: 107 total cpu time spent up to now is 88.1 secs Computing kpt #: 108 total cpu time spent up to now is 88.7 secs Computing kpt #: 109 total cpu time spent up to now is 89.4 secs Computing kpt #: 110 total cpu time spent up to now is 90.0 secs Computing kpt #: 111 total cpu time spent up to now is 90.5 secs Computing kpt #: 112 total cpu time spent up to now is 91.1 secs Computing kpt #: 113 total cpu time spent up to now is 91.7 secs Computing kpt #: 114 total cpu time spent up to now is 92.4 secs Computing kpt #: 115 total cpu time spent up to now is 92.9 secs Computing kpt #: 116 total cpu time spent up to now is 93.5 secs Computing kpt #: 117 total cpu time spent up to now is 94.1 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 95.3 secs Computing kpt #: 120 total cpu time spent up to now is 95.9 secs Computing kpt #: 121 total cpu time spent up to now is 96.5 secs Computing kpt #: 122 total cpu time spent up to now is 97.1 secs Computing kpt #: 123 total cpu time spent up to now is 97.7 secs Computing kpt #: 124 total cpu time spent up to now is 98.3 secs Computing kpt #: 125 total cpu time spent up to now is 98.9 secs Computing kpt #: 126 total cpu time spent up to now is 99.5 secs Computing kpt #: 127 total cpu time spent up to now is 100.1 secs Computing kpt #: 128 total cpu time spent up to now is 100.7 secs Computing kpt #: 129 total cpu time spent up to now is 101.3 secs Computing kpt #: 130 total cpu time spent up to now is 101.9 secs Computing kpt #: 131 total cpu time spent up to now is 102.4 secs Computing kpt #: 132 total cpu time spent up to now is 103.0 secs Computing kpt #: 133 total cpu time spent up to now is 103.6 secs Computing kpt #: 134 total cpu time spent up to now is 104.2 secs Computing kpt #: 135 total cpu time spent up to now is 104.7 secs Computing kpt #: 136 total cpu time spent up to now is 105.3 secs Computing kpt #: 137 total cpu time spent up to now is 105.9 secs Computing kpt #: 138 total cpu time spent up to now is 106.6 secs Computing kpt #: 139 total cpu time spent up to now is 107.2 secs Computing kpt #: 140 total cpu time spent up to now is 107.8 secs Computing kpt #: 141 total cpu time spent up to now is 108.4 secs Computing kpt #: 142 total cpu time spent up to now is 108.9 secs Computing kpt #: 143 total cpu time spent up to now is 109.5 secs Computing kpt #: 144 total cpu time spent up to now is 110.1 secs Computing kpt #: 145 total cpu time spent up to now is 110.7 secs Computing kpt #: 146 total cpu time spent up to now is 111.3 secs Computing kpt #: 147 total cpu time spent up to now is 111.9 secs Computing kpt #: 148 total cpu time spent up to now is 112.5 secs Computing kpt #: 149 total cpu time spent up to now is 113.1 secs Computing kpt #: 150 total cpu time spent up to now is 113.7 secs Computing kpt #: 151 total cpu time spent up to now is 114.5 secs Computing kpt #: 152 total cpu time spent up to now is 115.2 secs Computing kpt #: 153 total cpu time spent up to now is 115.8 secs Computing kpt #: 154 total cpu time spent up to now is 116.7 secs Computing kpt #: 155 total cpu time spent up to now is 117.6 secs Computing kpt #: 156 total cpu time spent up to now is 118.4 secs Computing kpt #: 157 total cpu time spent up to now is 119.2 secs Computing kpt #: 158 total cpu time spent up to now is 120.1 secs Computing kpt #: 159 total cpu time spent up to now is 121.0 secs Computing kpt #: 160 total cpu time spent up to now is 121.8 secs Computing kpt #: 161 total cpu time spent up to now is 122.6 secs Computing kpt #: 162 total cpu time spent up to now is 123.4 secs Computing kpt #: 163 total cpu time spent up to now is 124.2 secs Computing kpt #: 164 total cpu time spent up to now is 125.0 secs Computing kpt #: 165 total cpu time spent up to now is 125.8 secs Computing kpt #: 166 total cpu time spent up to now is 126.6 secs Computing kpt #: 167 total cpu time spent up to now is 127.4 secs Computing kpt #: 168 total cpu time spent up to now is 128.2 secs Computing kpt #: 169 total cpu time spent up to now is 129.1 secs Computing kpt #: 170 total cpu time spent up to now is 130.0 secs Computing kpt #: 171 total cpu time spent up to now is 130.8 secs Computing kpt #: 172 total cpu time spent up to now is 131.6 secs Computing kpt #: 173 total cpu time spent up to now is 132.5 secs Computing kpt #: 174 total cpu time spent up to now is 133.3 secs Computing kpt #: 175 total cpu time spent up to now is 134.3 secs Computing kpt #: 176 total cpu time spent up to now is 135.2 secs Computing kpt #: 177 total cpu time spent up to now is 136.0 secs Computing kpt #: 178 total cpu time spent up to now is 136.9 secs Computing kpt #: 179 total cpu time spent up to now is 137.7 secs Computing kpt #: 180 total cpu time spent up to now is 138.6 secs Computing kpt #: 181 total cpu time spent up to now is 139.4 secs Computing kpt #: 182 total cpu time spent up to now is 140.2 secs Computing kpt #: 183 total cpu time spent up to now is 141.0 secs Computing kpt #: 184 total cpu time spent up to now is 141.8 secs Computing kpt #: 185 total cpu time spent up to now is 142.6 secs Computing kpt #: 186 total cpu time spent up to now is 143.4 secs Computing kpt #: 187 total cpu time spent up to now is 144.3 secs Computing kpt #: 188 total cpu time spent up to now is 145.2 secs Computing kpt #: 189 total cpu time spent up to now is 146.1 secs Computing kpt #: 190 total cpu time spent up to now is 147.1 secs Computing kpt #: 191 total cpu time spent up to now is 148.1 secs Computing kpt #: 192 total cpu time spent up to now is 149.1 secs Computing kpt #: 193 total cpu time spent up to now is 150.1 secs Computing kpt #: 194 total cpu time spent up to now is 151.1 secs Computing kpt #: 195 total cpu time spent up to now is 152.1 secs Computing kpt #: 196 total cpu time spent up to now is 153.1 secs Computing kpt #: 197 total cpu time spent up to now is 154.1 secs Computing kpt #: 198 total cpu time spent up to now is 155.0 secs Computing kpt #: 199 total cpu time spent up to now is 155.8 secs Computing kpt #: 200 total cpu time spent up to now is 156.7 secs Computing kpt #: 201 total cpu time spent up to now is 157.6 secs Computing kpt #: 202 total cpu time spent up to now is 158.4 secs Computing kpt #: 203 total cpu time spent up to now is 159.3 secs Computing kpt #: 204 total cpu time spent up to now is 160.1 secs Computing kpt #: 205 total cpu time spent up to now is 161.0 secs Computing kpt #: 206 total cpu time spent up to now is 161.9 secs Computing kpt #: 207 total cpu time spent up to now is 162.8 secs Computing kpt #: 208 total cpu time spent up to now is 163.7 secs Computing kpt #: 209 total cpu time spent up to now is 164.5 secs Computing kpt #: 210 total cpu time spent up to now is 165.4 secs Computing kpt #: 211 total cpu time spent up to now is 166.2 secs Computing kpt #: 212 total cpu time spent up to now is 167.2 secs Computing kpt #: 213 total cpu time spent up to now is 168.0 secs Computing kpt #: 214 total cpu time spent up to now is 168.8 secs Computing kpt #: 215 total cpu time spent up to now is 169.6 secs Computing kpt #: 216 total cpu time spent up to now is 170.6 secs Computing kpt #: 217 total cpu time spent up to now is 171.4 secs Computing kpt #: 218 total cpu time spent up to now is 172.2 secs Computing kpt #: 219 total cpu time spent up to now is 173.1 secs Computing kpt #: 220 total cpu time spent up to now is 174.0 secs Computing kpt #: 221 total cpu time spent up to now is 175.0 secs Computing kpt #: 222 total cpu time spent up to now is 175.8 secs Computing kpt #: 223 total cpu time spent up to now is 176.8 secs Computing kpt #: 224 total cpu time spent up to now is 177.6 secs Computing kpt #: 225 total cpu time spent up to now is 178.5 secs Computing kpt #: 226 total cpu time spent up to now is 179.3 secs Computing kpt #: 227 total cpu time spent up to now is 180.1 secs Computing kpt #: 228 total cpu time spent up to now is 180.9 secs Computing kpt #: 229 total cpu time spent up to now is 181.8 secs Computing kpt #: 230 total cpu time spent up to now is 182.6 secs Computing kpt #: 231 total cpu time spent up to now is 183.4 secs Computing kpt #: 232 total cpu time spent up to now is 184.2 secs Computing kpt #: 233 total cpu time spent up to now is 185.1 secs Computing kpt #: 234 total cpu time spent up to now is 186.2 secs Computing kpt #: 235 total cpu time spent up to now is 187.0 secs Computing kpt #: 236 total cpu time spent up to now is 187.8 secs Computing kpt #: 237 total cpu time spent up to now is 188.7 secs Computing kpt #: 238 total cpu time spent up to now is 189.5 secs Computing kpt #: 239 total cpu time spent up to now is 190.3 secs Computing kpt #: 240 total cpu time spent up to now is 191.2 secs Computing kpt #: 241 total cpu time spent up to now is 192.0 secs Computing kpt #: 242 total cpu time spent up to now is 192.8 secs Computing kpt #: 243 total cpu time spent up to now is 193.6 secs Computing kpt #: 244 total cpu time spent up to now is 194.5 secs Computing kpt #: 245 total cpu time spent up to now is 195.3 secs Computing kpt #: 246 total cpu time spent up to now is 196.3 secs Computing kpt #: 247 total cpu time spent up to now is 197.1 secs Computing kpt #: 248 total cpu time spent up to now is 198.0 secs Computing kpt #: 249 total cpu time spent up to now is 198.8 secs Computing kpt #: 250 total cpu time spent up to now is 199.7 secs Computing kpt #: 251 total cpu time spent up to now is 200.6 secs Computing kpt #: 252 total cpu time spent up to now is 201.5 secs Computing kpt #: 253 total cpu time spent up to now is 202.3 secs Computing kpt #: 254 total cpu time spent up to now is 203.1 secs Computing kpt #: 255 total cpu time spent up to now is 203.9 secs Computing kpt #: 256 total cpu time spent up to now is 204.8 secs Computing kpt #: 257 total cpu time spent up to now is 205.6 secs Computing kpt #: 258 total cpu time spent up to now is 206.4 secs Computing kpt #: 259 total cpu time spent up to now is 207.3 secs Computing kpt #: 260 total cpu time spent up to now is 208.2 secs Computing kpt #: 261 total cpu time spent up to now is 209.0 secs Computing kpt #: 262 total cpu time spent up to now is 210.0 secs Computing kpt #: 263 total cpu time spent up to now is 210.9 secs Computing kpt #: 264 total cpu time spent up to now is 211.8 secs Computing kpt #: 265 total cpu time spent up to now is 212.6 secs Computing kpt #: 266 total cpu time spent up to now is 213.6 secs Computing kpt #: 267 total cpu time spent up to now is 214.4 secs Computing kpt #: 268 total cpu time spent up to now is 215.2 secs Computing kpt #: 269 total cpu time spent up to now is 216.1 secs Computing kpt #: 270 total cpu time spent up to now is 217.1 secs Computing kpt #: 271 total cpu time spent up to now is 218.0 secs Computing kpt #: 272 total cpu time spent up to now is 218.9 secs Computing kpt #: 273 total cpu time spent up to now is 219.9 secs Computing kpt #: 274 total cpu time spent up to now is 220.8 secs Computing kpt #: 275 total cpu time spent up to now is 221.8 secs Computing kpt #: 276 total cpu time spent up to now is 222.6 secs Computing kpt #: 277 total cpu time spent up to now is 223.5 secs Computing kpt #: 278 total cpu time spent up to now is 224.3 secs Computing kpt #: 279 total cpu time spent up to now is 225.2 secs Computing kpt #: 280 total cpu time spent up to now is 226.1 secs ethr = 2.27E-08, avg # of iterations = 30.2 total cpu time spent up to now is 226.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4015 PWs) bands (ev): -20.3326 -20.3326 -15.3650 -15.3650 -15.3489 -15.3489 -15.3487 -15.3487 -10.0596 -10.0596 -7.4951 -7.4951 -7.4951 -7.4951 -5.3588 -5.3588 -5.3396 -5.3396 -5.3396 -5.3396 -4.3286 -4.3286 -4.3027 -4.3027 -4.3027 -4.3027 -0.0106 -0.0106 0.2189 0.2189 0.2189 0.2189 0.7704 0.7704 0.8274 0.8274 0.8274 0.8274 2.2581 2.2581 2.2775 2.2775 2.2776 2.2776 3.6224 3.6224 6.0851 6.0851 6.3050 6.3050 6.3050 6.3050 k = 0.0119-0.0069 0.0097 ( 4015 PWs) bands (ev): -20.3325 -20.3325 -15.3652 -15.3652 -15.3491 -15.3491 -15.3488 -15.3488 -10.0585 -10.0585 -7.4953 -7.4953 -7.4948 -7.4948 -5.3587 -5.3587 -5.3403 -5.3403 -5.3387 -5.3387 -4.3287 -4.3287 -4.3033 -4.3033 -4.3022 -4.3021 -0.0147 -0.0147 0.2180 0.2180 0.2194 0.2194 0.7712 0.7712 0.8267 0.8267 0.8296 0.8296 2.2572 2.2572 2.2766 2.2767 2.2768 2.2769 3.6246 3.6246 6.0862 6.0862 6.3057 6.3057 6.3064 6.3064 k = 0.0238-0.0137 0.0194 ( 4015 PWs) bands (ev): -20.3323 -20.3323 -15.3658 -15.3658 -15.3501 -15.3501 -15.3489 -15.3489 -10.0551 -10.0551 -7.4955 -7.4955 -7.4944 -7.4944 -5.3586 -5.3586 -5.3408 -5.3408 -5.3377 -5.3377 -4.3294 -4.3294 -4.3044 -4.3044 -4.3011 -4.3011 -0.0271 -0.0271 0.2155 0.2155 0.2210 0.2210 0.7728 0.7728 0.8248 0.8248 0.8368 0.8368 2.2548 2.2548 2.2741 2.2741 2.2745 2.2746 3.6314 3.6314 6.0895 6.0895 6.3077 6.3077 6.3105 6.3105 k = 0.0357-0.0206 0.0292 ( 4023 PWs) bands (ev): -20.3318 -20.3318 -15.3668 -15.3668 -15.3515 -15.3515 -15.3490 -15.3490 -10.0496 -10.0496 -7.4957 -7.4957 -7.4940 -7.4940 -5.3583 -5.3583 -5.3412 -5.3412 -5.3365 -5.3365 -4.3310 -4.3309 -4.3058 -4.3058 -4.2994 -4.2994 -0.0474 -0.0474 0.2119 0.2119 0.2236 0.2236 0.7734 0.7734 0.8216 0.8216 0.8498 0.8498 2.2508 2.2508 2.2699 2.2699 2.2706 2.2706 3.6427 3.6427 6.0948 6.0948 6.3111 6.3111 6.3172 6.3172 k = 0.0476-0.0275 0.0389 ( 4027 PWs) bands (ev): -20.3313 -20.3313 -15.3685 -15.3685 -15.3531 -15.3531 -15.3492 -15.3492 -10.0419 -10.0419 -7.4958 -7.4958 -7.4936 -7.4936 -5.3580 -5.3580 -5.3413 -5.3413 -5.3352 -5.3352 -4.3339 -4.3338 -4.3069 -4.3069 -4.2971 -4.2971 -0.0750 -0.0750 0.2080 0.2080 0.2272 0.2272 0.7720 0.7720 0.8172 0.8172 0.8688 0.8688 2.2452 2.2452 2.2641 2.2642 2.2651 2.2652 3.6584 3.6584 6.1022 6.1022 6.3160 6.3160 6.3267 6.3267 k = 0.0595-0.0344 0.0486 ( 4019 PWs) bands (ev): -20.3305 -20.3305 -15.3711 -15.3711 -15.3549 -15.3549 -15.3494 -15.3494 -10.0321 -10.0321 -7.4959 -7.4959 -7.4931 -7.4931 -5.3577 -5.3577 -5.3412 -5.3412 -5.3337 -5.3337 -4.3387 -4.3386 -4.3071 -4.3071 -4.2941 -4.2941 -0.1090 -0.1090 0.2039 0.2039 0.2319 0.2319 0.7683 0.7683 0.8115 0.8115 0.8926 0.8926 2.2381 2.2381 2.2569 2.2570 2.2581 2.2582 3.6785 3.6785 6.1115 6.1115 6.3222 6.3222 6.3387 6.3387 k = 0.0714-0.0412 0.0583 ( 4003 PWs) bands (ev): -20.3296 -20.3296 -15.3748 -15.3748 -15.3564 -15.3564 -15.3496 -15.3496 -10.0201 -10.0201 -7.4959 -7.4959 -7.4926 -7.4926 -5.3575 -5.3575 -5.3408 -5.3408 -5.3322 -5.3322 -4.3455 -4.3455 -4.3064 -4.3064 -4.2905 -4.2905 -0.1484 -0.1484 0.2000 0.2000 0.2376 0.2376 0.7626 0.7626 0.8045 0.8045 0.9200 0.9200 2.2296 2.2296 2.2483 2.2483 2.2497 2.2497 3.7027 3.7027 6.1225 6.1225 6.3299 6.3299 6.3532 6.3532 k = 0.0833-0.0481 0.0680 ( 4011 PWs) bands (ev): -20.3286 -20.3286 -15.3796 -15.3796 -15.3576 -15.3576 -15.3499 -15.3499 -10.0062 -10.0062 -7.4959 -7.4959 -7.4920 -7.4920 -5.3573 -5.3573 -5.3402 -5.3402 -5.3305 -5.3305 -4.3544 -4.3544 -4.3046 -4.3046 -4.2863 -4.2863 -0.1922 -0.1922 0.1960 0.1960 0.2443 0.2443 0.7553 0.7553 0.7962 0.7962 0.9498 0.9498 2.2197 2.2197 2.2382 2.2383 2.2398 2.2398 3.7311 3.7311 6.1351 6.1351 6.3391 6.3391 6.3701 6.3701 k = 0.0952-0.0550 0.0778 ( 4007 PWs) bands (ev): -20.3274 -20.3274 -15.3854 -15.3854 -15.3587 -15.3587 -15.3502 -15.3502 -9.9903 -9.9903 -7.4958 -7.4958 -7.4914 -7.4914 -5.3572 -5.3572 -5.3393 -5.3393 -5.3287 -5.3287 -4.3651 -4.3651 -4.3019 -4.3019 -4.2816 -4.2816 -0.2394 -0.2394 0.1920 0.1920 0.2521 0.2521 0.7463 0.7463 0.7867 0.7867 0.9814 0.9814 2.2085 2.2085 2.2270 2.2270 2.2286 2.2287 3.7633 3.7633 6.1490 6.1490 6.3499 6.3499 6.3892 6.3892 k = 0.1071-0.0619 0.0875 ( 4007 PWs) bands (ev): -20.3261 -20.3261 -15.3922 -15.3922 -15.3595 -15.3595 -15.3505 -15.3505 -9.9725 -9.9725 -7.4957 -7.4957 -7.4908 -7.4908 -5.3572 -5.3572 -5.3380 -5.3380 -5.3269 -5.3269 -4.3774 -4.3774 -4.2985 -4.2985 -4.2762 -4.2762 -0.2892 -0.2892 0.1876 0.1876 0.2608 0.2608 0.7359 0.7359 0.7759 0.7759 1.0140 1.0140 2.1962 2.1962 2.2145 2.2146 2.2163 2.2164 3.7992 3.7992 6.1639 6.1639 6.3623 6.3623 6.4105 6.4105 k = 0.1190-0.0687 0.0972 ( 4023 PWs) bands (ev): -20.3247 -20.3247 -15.3998 -15.3998 -15.3603 -15.3603 -15.3509 -15.3509 -9.9529 -9.9529 -7.4956 -7.4956 -7.4901 -7.4901 -5.3574 -5.3574 -5.3366 -5.3366 -5.3249 -5.3249 -4.3913 -4.3912 -4.2945 -4.2945 -4.2703 -4.2703 -0.3407 -0.3407 0.1828 0.1828 0.2705 0.2705 0.7242 0.7242 0.7639 0.7639 1.0473 1.0474 2.1828 2.1828 2.2009 2.2010 2.2030 2.2031 3.8386 3.8386 6.1797 6.1797 6.3764 6.3764 6.4338 6.4338 k = 0.1310-0.0756 0.1069 ( 4023 PWs) bands (ev): -20.3231 -20.3231 -15.4082 -15.4082 -15.3610 -15.3610 -15.3513 -15.3513 -9.9316 -9.9316 -7.4955 -7.4955 -7.4894 -7.4894 -5.3577 -5.3577 -5.3349 -5.3349 -5.3228 -5.3228 -4.4065 -4.4065 -4.2897 -4.2897 -4.2638 -4.2638 -0.3935 -0.3935 0.1773 0.1773 0.2812 0.2812 0.7111 0.7111 0.7507 0.7507 1.0812 1.0812 2.1683 2.1683 2.1862 2.1863 2.1890 2.1890 3.8813 3.8813 6.1959 6.1959 6.3922 6.3922 6.4589 6.4589 k = 0.1429-0.0825 0.1166 ( 4039 PWs) bands (ev): -20.3214 -20.3214 -15.4171 -15.4171 -15.3616 -15.3616 -15.3518 -15.3518 -9.9087 -9.9087 -7.4953 -7.4953 -7.4887 -7.4887 -5.3581 -5.3581 -5.3331 -5.3331 -5.3207 -5.3207 -4.4230 -4.4230 -4.2844 -4.2844 -4.2568 -4.2568 -0.4469 -0.4469 0.1709 0.1709 0.2928 0.2928 0.6968 0.6968 0.7362 0.7362 1.1153 1.1154 2.1528 2.1528 2.1706 2.1706 2.1744 2.1744 3.9269 3.9269 6.2123 6.2123 6.4099 6.4099 6.4858 6.4858 k = 0.1548-0.0894 0.1264 ( 4040 PWs) bands (ev): -20.3196 -20.3196 -15.4267 -15.4267 -15.3623 -15.3623 -15.3523 -15.3523 -9.8843 -9.8843 -7.4951 -7.4951 -7.4880 -7.4880 -5.3586 -5.3586 -5.3311 -5.3311 -5.3185 -5.3185 -4.4408 -4.4407 -4.2785 -4.2785 -4.2493 -4.2493 -0.5006 -0.5006 0.1636 0.1636 0.3054 0.3054 0.6813 0.6813 0.7207 0.7207 1.1498 1.1498 2.1361 2.1361 2.1543 2.1543 2.1593 2.1593 3.9753 3.9753 6.2285 6.2285 6.4294 6.4294 6.5141 6.5141 k = 0.1667-0.0962 0.1361 ( 4032 PWs) bands (ev): -20.3177 -20.3177 -15.4367 -15.4367 -15.3629 -15.3629 -15.3528 -15.3528 -9.8586 -9.8586 -7.4949 -7.4949 -7.4872 -7.4872 -5.3593 -5.3593 -5.3290 -5.3290 -5.3163 -5.3163 -4.4596 -4.4596 -4.2720 -4.2720 -4.2413 -4.2413 -0.5541 -0.5541 0.1552 0.1552 0.3189 0.3189 0.6647 0.6647 0.7040 0.7040 1.1845 1.1845 2.1183 2.1183 2.1376 2.1376 2.1440 2.1440 4.0260 4.0260 6.2444 6.2445 6.4507 6.4507 6.5438 6.5438 k = 0.1786-0.1031 0.1458 ( 4040 PWs) bands (ev): -20.3158 -20.3158 -15.4471 -15.4471 -15.3635 -15.3635 -15.3533 -15.3533 -9.8316 -9.8316 -7.4946 -7.4946 -7.4864 -7.4864 -5.3601 -5.3601 -5.3269 -5.3269 -5.3141 -5.3141 -4.4795 -4.4795 -4.2650 -4.2650 -4.2329 -4.2329 -0.6072 -0.6072 0.1456 0.1456 0.3333 0.3333 0.6469 0.6469 0.6863 0.6863 1.2194 1.2194 2.0991 2.0991 2.1209 2.1209 2.1284 2.1284 4.0789 4.0789 6.2597 6.2597 6.4737 6.4737 6.5747 6.5747 k = 0.1905-0.1100 0.1555 ( 4024 PWs) bands (ev): -20.3137 -20.3137 -15.4578 -15.4578 -15.3641 -15.3641 -15.3538 -15.3538 -9.8035 -9.8035 -7.4944 -7.4944 -7.4856 -7.4856 -5.3611 -5.3611 -5.3247 -5.3247 -5.3118 -5.3118 -4.5003 -4.5003 -4.2575 -4.2575 -4.2240 -4.2240 -0.6595 -0.6595 0.1350 0.1350 0.3486 0.3486 0.6282 0.6282 0.6676 0.6676 1.2545 1.2545 2.0785 2.0785 2.1045 2.1045 2.1128 2.1128 4.1336 4.1336 6.2742 6.2742 6.4984 6.4984 6.6066 6.6066 k = 0.2024-0.1168 0.1652 ( 4024 PWs) bands (ev): -20.3116 -20.3116 -15.4688 -15.4688 -15.3648 -15.3648 -15.3544 -15.3544 -9.7744 -9.7744 -7.4941 -7.4941 -7.4848 -7.4848 -5.3621 -5.3621 -5.3225 -5.3225 -5.3095 -5.3095 -4.5219 -4.5219 -4.2495 -4.2495 -4.2146 -4.2146 -0.7108 -0.7108 0.1231 0.1231 0.3648 0.3648 0.6085 0.6085 0.6480 0.6480 1.2899 1.2899 2.0567 2.0567 2.0883 2.0883 2.0972 2.0972 4.1898 4.1898 6.2877 6.2878 6.5245 6.5245 6.6392 6.6392 k = 0.2143-0.1237 0.1750 ( 4024 PWs) bands (ev): -20.3094 -20.3094 -15.4801 -15.4801 -15.3654 -15.3654 -15.3550 -15.3550 -9.7446 -9.7446 -7.4938 -7.4938 -7.4839 -7.4839 -5.3634 -5.3634 -5.3204 -5.3204 -5.3073 -5.3073 -4.5443 -4.5442 -4.2410 -4.2410 -4.2050 -4.2049 -0.7610 -0.7610 0.1101 0.1101 0.3817 0.3817 0.5880 0.5880 0.6275 0.6275 1.3256 1.3256 2.0336 2.0336 2.0726 2.0726 2.0818 2.0818 4.2472 4.2472 6.3002 6.3002 6.5519 6.5519 6.6725 6.6725 k = 0.2262-0.1306 0.1847 ( 4036 PWs) bands (ev): -20.3072 -20.3072 -15.4914 -15.4914 -15.3660 -15.3660 -15.3555 -15.3555 -9.7140 -9.7140 -7.4936 -7.4936 -7.4831 -7.4831 -5.3648 -5.3648 -5.3183 -5.3183 -5.3051 -5.3051 -4.5672 -4.5672 -4.2321 -4.2321 -4.1949 -4.1949 -0.8097 -0.8097 0.0960 0.0960 0.3995 0.3995 0.5667 0.5667 0.6063 0.6063 1.3614 1.3614 2.0095 2.0095 2.0572 2.0572 2.0666 2.0666 4.3055 4.3055 6.3114 6.3114 6.5803 6.5803 6.7062 6.7062 k = 0.2381-0.1375 0.1944 ( 4036 PWs) bands (ev): -20.3050 -20.3050 -15.5028 -15.5028 -15.3667 -15.3667 -15.3561 -15.3561 -9.6829 -9.6829 -7.4933 -7.4933 -7.4822 -7.4822 -5.3664 -5.3664 -5.3162 -5.3162 -5.3029 -5.3029 -4.5905 -4.5905 -4.2228 -4.2228 -4.1846 -4.1846 -0.8569 -0.8569 0.0809 0.0809 0.4180 0.4180 0.5447 0.5447 0.5845 0.5845 1.3974 1.3974 1.9845 1.9845 2.0424 2.0424 2.0518 2.0518 4.3644 4.3644 6.3213 6.3213 6.6095 6.6095 6.7402 6.7402 k = 0.2500-0.1443 0.2041 ( 4016 PWs) bands (ev): -20.3028 -20.3028 -15.5142 -15.5142 -15.3673 -15.3673 -15.3567 -15.3567 -9.6515 -9.6515 -7.4931 -7.4931 -7.4813 -7.4813 -5.3681 -5.3681 -5.3143 -5.3143 -5.3008 -5.3008 -4.6142 -4.6142 -4.2131 -4.2131 -4.1740 -4.1740 -0.9025 -0.9025 0.0649 0.0649 0.4371 0.4371 0.5223 0.5223 0.5622 0.5622 1.4335 1.4335 1.9586 1.9586 2.0281 2.0281 2.0375 2.0375 4.4235 4.4235 6.3299 6.3299 6.6393 6.6393 6.7743 6.7743 k = 0.2619-0.1512 0.2138 ( 4044 PWs) bands (ev): -20.3005 -20.3005 -15.5255 -15.5255 -15.3679 -15.3679 -15.3573 -15.3573 -9.6199 -9.6199 -7.4928 -7.4928 -7.4804 -7.4804 -5.3701 -5.3701 -5.3124 -5.3124 -5.2987 -5.2987 -4.6380 -4.6380 -4.2032 -4.2032 -4.1633 -4.1633 -0.9462 -0.9462 0.0481 0.0481 0.4568 0.4568 0.4997 0.4997 0.5395 0.5395 1.4696 1.4696 1.9320 1.9320 2.0143 2.0143 2.0236 2.0236 4.4827 4.4827 6.3369 6.3369 6.6694 6.6694 6.8082 6.8082 k = 0.2738-0.1581 0.2236 ( 4044 PWs) bands (ev): -20.2983 -20.2983 -15.5367 -15.5367 -15.3685 -15.3685 -15.3579 -15.3579 -9.5882 -9.5882 -7.4926 -7.4926 -7.4796 -7.4796 -5.3723 -5.3723 -5.3106 -5.3106 -5.2967 -5.2967 -4.6618 -4.6618 -4.1930 -4.1930 -4.1524 -4.1524 -0.9880 -0.9880 0.0307 0.0307 0.4725 0.4725 0.4813 0.4813 0.5165 0.5165 1.5055 1.5056 1.9048 1.9048 2.0011 2.0011 2.0103 2.0103 4.5415 4.5415 6.3424 6.3424 6.6997 6.6997 6.8419 6.8419 k = 0.2857-0.1650 0.2333 ( 4048 PWs) bands (ev): -20.2961 -20.2961 -15.5478 -15.5478 -15.3691 -15.3691 -15.3585 -15.3585 -9.5567 -9.5567 -7.4924 -7.4924 -7.4787 -7.4787 -5.3748 -5.3748 -5.3089 -5.3089 -5.2948 -5.2948 -4.6855 -4.6855 -4.1826 -4.1826 -4.1414 -4.1414 -1.0279 -1.0279 0.0128 0.0128 0.4524 0.4524 0.4933 0.4934 0.4992 0.4992 1.5413 1.5413 1.8772 1.8772 1.9886 1.9886 1.9976 1.9976 4.5998 4.5998 6.3463 6.3463 6.7298 6.7298 6.8751 6.8751 k = 0.2976-0.1718 0.2430 ( 4056 PWs) bands (ev): -20.2939 -20.2939 -15.5585 -15.5585 -15.3697 -15.3697 -15.3590 -15.3590 -9.5255 -9.5255 -7.4922 -7.4922 -7.4778 -7.4778 -5.3775 -5.3775 -5.3074 -5.3074 -5.2930 -5.2930 -4.7089 -4.7089 -4.1722 -4.1722 -4.1304 -4.1304 -1.0657 -1.0657 -0.0054 -0.0054 0.4294 0.4294 0.4704 0.4704 0.5205 0.5205 1.5766 1.5766 1.8491 1.8491 1.9767 1.9767 1.9855 1.9855 4.6573 4.6573 6.3486 6.3486 6.7597 6.7597 6.9076 6.9076 k = 0.3095-0.1787 0.2527 ( 4056 PWs) bands (ev): -20.2918 -20.2918 -15.5690 -15.5690 -15.3703 -15.3703 -15.3596 -15.3596 -9.4948 -9.4948 -7.4920 -7.4920 -7.4769 -7.4769 -5.3804 -5.3804 -5.3059 -5.3059 -5.2913 -5.2913 -4.7319 -4.7319 -4.1617 -4.1617 -4.1195 -4.1195 -1.1014 -1.1014 -0.0238 -0.0238 0.4064 0.4064 0.4475 0.4475 0.5424 0.5424 1.6114 1.6114 1.8208 1.8208 1.9655 1.9655 1.9741 1.9741 4.7136 4.7136 6.3492 6.3492 6.7890 6.7890 6.9394 6.9394 k = 0.3214-0.1856 0.2624 ( 4048 PWs) bands (ev): -20.2897 -20.2897 -15.5791 -15.5791 -15.3709 -15.3709 -15.3601 -15.3601 -9.4648 -9.4648 -7.4919 -7.4919 -7.4761 -7.4761 -5.3836 -5.3836 -5.3046 -5.3046 -5.2897 -5.2897 -4.7542 -4.7542 -4.1513 -4.1513 -4.1088 -4.1088 -1.1350 -1.1350 -0.0421 -0.0421 0.3837 0.3837 0.4251 0.4251 0.5646 0.5646 1.6454 1.6454 1.7924 1.7924 1.9551 1.9551 1.9634 1.9634 4.7686 4.7686 6.3482 6.3482 6.8177 6.8177 6.9702 6.9702 k = 0.3333-0.1925 0.2722 ( 4056 PWs) bands (ev): -20.2877 -20.2877 -15.5888 -15.5888 -15.3714 -15.3714 -15.3606 -15.3606 -9.4356 -9.4356 -7.4918 -7.4918 -7.4752 -7.4752 -5.3870 -5.3870 -5.3034 -5.3034 -5.2881 -5.2881 -4.7757 -4.7757 -4.1410 -4.1410 -4.0982 -4.0982 -1.1664 -1.1664 -0.0601 -0.0601 0.3615 0.3615 0.4031 0.4031 0.5871 0.5871 1.6785 1.6785 1.7640 1.7640 1.9453 1.9453 1.9534 1.9534 4.8219 4.8219 6.3457 6.3457 6.8455 6.8455 6.9998 6.9998 k = 0.3452-0.1993 0.2819 ( 4056 PWs) bands (ev): -20.2858 -20.2858 -15.5980 -15.5980 -15.3719 -15.3719 -15.3611 -15.3611 -9.4075 -9.4075 -7.4917 -7.4917 -7.4744 -7.4744 -5.3906 -5.3906 -5.3023 -5.3023 -5.2867 -5.2867 -4.7963 -4.7963 -4.1309 -4.1309 -4.0879 -4.0879 -1.1956 -1.1956 -0.0779 -0.0779 0.3400 0.3400 0.3818 0.3818 0.6097 0.6097 1.7098 1.7098 1.7364 1.7364 1.9362 1.9362 1.9441 1.9441 4.8733 4.8733 6.3417 6.3417 6.8723 6.8723 7.0282 7.0282 k = 0.3571-0.2062 0.2916 ( 4056 PWs) bands (ev): -20.2840 -20.2840 -15.6067 -15.6067 -15.3724 -15.3724 -15.3616 -15.3616 -9.3806 -9.3806 -7.4916 -7.4916 -7.4736 -7.4736 -5.3944 -5.3944 -5.3013 -5.3013 -5.2853 -5.2853 -4.8158 -4.8158 -4.1211 -4.1211 -4.0780 -4.0780 -1.2226 -1.2226 -0.0950 -0.0950 0.3193 0.3193 0.3613 0.3613 0.6322 0.6322 1.7068 1.7068 1.7422 1.7422 1.9279 1.9279 1.9356 1.9356 4.9226 4.9226 6.3363 6.3363 6.8978 6.8979 7.0552 7.0552 k = 0.3690-0.2131 0.3013 ( 4056 PWs) bands (ev): -20.2823 -20.2823 -15.6149 -15.6149 -15.3728 -15.3728 -15.3620 -15.3620 -9.3550 -9.3550 -7.4915 -7.4915 -7.4728 -7.4728 -5.3983 -5.3983 -5.3004 -5.3004 -5.2841 -5.2841 -4.8341 -4.8341 -4.1117 -4.1117 -4.0686 -4.0686 -1.2474 -1.2474 -0.1115 -0.1115 0.2996 0.2996 0.3418 0.3418 0.6546 0.6546 1.6797 1.6797 1.7710 1.7710 1.9203 1.9203 1.9277 1.9277 4.9695 4.9695 6.3299 6.3299 6.9221 6.9221 7.0806 7.0806 k = 0.3810-0.2199 0.3110 ( 4064 PWs) bands (ev): -20.2807 -20.2807 -15.6225 -15.6225 -15.3733 -15.3733 -15.3625 -15.3625 -9.3310 -9.3310 -7.4915 -7.4915 -7.4721 -7.4721 -5.4023 -5.4023 -5.2996 -5.2996 -5.2830 -5.2830 -4.8511 -4.8511 -4.1028 -4.1028 -4.0596 -4.0596 -1.2700 -1.2700 -0.1271 -0.1271 0.2810 0.2810 0.3235 0.3235 0.6765 0.6765 1.6531 1.6531 1.7983 1.7983 1.9134 1.9134 1.9206 1.9206 5.0136 5.0136 6.3225 6.3225 6.9448 6.9449 7.1043 7.1043 k = 0.3929-0.2268 0.3208 ( 4064 PWs) bands (ev): -20.2792 -20.2792 -15.6295 -15.6295 -15.3737 -15.3737 -15.3628 -15.3628 -9.3087 -9.3087 -7.4915 -7.4915 -7.4714 -7.4714 -5.4064 -5.4064 -5.2989 -5.2989 -5.2819 -5.2819 -4.8667 -4.8667 -4.0944 -4.0944 -4.0513 -4.0513 -1.2904 -1.2904 -0.1416 -0.1416 0.2637 0.2637 0.3064 0.3064 0.6979 0.6979 1.6273 1.6273 1.8238 1.8238 1.9072 1.9072 1.9142 1.9142 5.0548 5.0548 6.3144 6.3144 6.9660 6.9660 7.1262 7.1262 k = 0.4048-0.2337 0.3305 ( 4056 PWs) bands (ev): -20.2779 -20.2779 -15.6358 -15.6358 -15.3740 -15.3740 -15.3632 -15.3632 -9.2883 -9.2883 -7.4914 -7.4914 -7.4708 -7.4708 -5.4103 -5.4103 -5.2984 -5.2984 -5.2810 -5.2810 -4.8808 -4.8808 -4.0867 -4.0867 -4.0436 -4.0436 -1.3086 -1.3086 -0.1551 -0.1551 0.2478 0.2478 0.2907 0.2907 0.7184 0.7184 1.6028 1.6028 1.8472 1.8472 1.9017 1.9017 1.9085 1.9085 5.0928 5.0928 6.3060 6.3060 6.9853 6.9853 7.1461 7.1461 k = 0.4167-0.2406 0.3402 ( 4064 PWs) bands (ev): -20.2767 -20.2767 -15.6415 -15.6415 -15.3743 -15.3743 -15.3635 -15.3635 -9.2699 -9.2699 -7.4914 -7.4914 -7.4702 -7.4702 -5.4142 -5.4142 -5.2979 -5.2979 -5.2802 -5.2802 -4.8933 -4.8933 -4.0796 -4.0796 -4.0366 -4.0366 -1.3246 -1.3246 -0.1672 -0.1672 0.2335 0.2335 0.2765 0.2765 0.7378 0.7378 1.5798 1.5798 1.8681 1.8681 1.8970 1.8970 1.9035 1.9035 5.1272 5.1272 6.2974 6.2974 7.0027 7.0027 7.1640 7.1640 k = 0.4286-0.2474 0.3499 ( 4056 PWs) bands (ev): -20.2756 -20.2756 -15.6465 -15.6465 -15.3746 -15.3746 -15.3638 -15.3638 -9.2536 -9.2536 -7.4914 -7.4914 -7.4697 -7.4697 -5.4177 -5.4177 -5.2974 -5.2974 -5.2794 -5.2794 -4.9042 -4.9042 -4.0734 -4.0734 -4.0304 -4.0304 -1.3384 -1.3384 -0.1780 -0.1780 0.2208 0.2208 0.2640 0.2640 0.7558 0.7558 1.5587 1.5587 1.8855 1.8855 1.8941 1.8942 1.8992 1.8992 5.1579 5.1579 6.2892 6.2892 7.0181 7.0181 7.1797 7.1797 k = 0.4405-0.2543 0.3596 ( 4052 PWs) bands (ev): -20.2747 -20.2747 -15.6507 -15.6507 -15.3749 -15.3749 -15.3640 -15.3640 -9.2396 -9.2396 -7.4915 -7.4915 -7.4693 -7.4693 -5.4209 -5.4209 -5.2971 -5.2971 -5.2788 -5.2788 -4.9135 -4.9135 -4.0680 -4.0680 -4.0251 -4.0251 -1.3501 -1.3501 -0.1873 -0.1873 0.2099 0.2099 0.2533 0.2533 0.7719 0.7719 1.5399 1.5399 1.8881 1.8881 1.8954 1.8954 1.9042 1.9042 5.1844 5.1844 6.2814 6.2814 7.0313 7.0313 7.1932 7.1932 k = 0.4524-0.2612 0.3694 ( 4044 PWs) bands (ev): -20.2739 -20.2739 -15.6542 -15.6542 -15.3751 -15.3751 -15.3642 -15.3642 -9.2280 -9.2280 -7.4915 -7.4915 -7.4689 -7.4689 -5.4237 -5.4237 -5.2968 -5.2968 -5.2783 -5.2783 -4.9211 -4.9211 -4.0635 -4.0635 -4.0207 -4.0207 -1.3596 -1.3596 -0.1950 -0.1950 0.2009 0.2009 0.2443 0.2443 0.7859 0.7859 1.5238 1.5238 1.8856 1.8856 1.8925 1.8925 1.9172 1.9172 5.2066 5.2066 6.2746 6.2746 7.0423 7.0423 7.2044 7.2044 k = 0.4643-0.2681 0.3791 ( 4048 PWs) bands (ev): -20.2733 -20.2733 -15.6569 -15.6569 -15.3752 -15.3752 -15.3643 -15.3643 -9.2189 -9.2189 -7.4915 -7.4915 -7.4686 -7.4686 -5.4260 -5.4260 -5.2966 -5.2966 -5.2779 -5.2779 -4.9270 -4.9270 -4.0599 -4.0599 -4.0172 -4.0172 -1.3670 -1.3670 -0.2010 -0.2010 0.1938 0.1938 0.2373 0.2373 0.7972 0.7972 1.5106 1.5106 1.8835 1.8835 1.8902 1.8902 1.9276 1.9276 5.2242 5.2242 6.2689 6.2689 7.0509 7.0509 7.2131 7.2131 k = 0.4762-0.2749 0.3888 ( 4060 PWs) bands (ev): -20.2729 -20.2729 -15.6589 -15.6589 -15.3753 -15.3753 -15.3645 -15.3645 -9.2124 -9.2124 -7.4915 -7.4915 -7.4684 -7.4684 -5.4277 -5.4277 -5.2965 -5.2965 -5.2777 -5.2777 -4.9312 -4.9312 -4.0574 -4.0574 -4.0147 -4.0147 -1.3723 -1.3723 -0.2054 -0.2054 0.1886 0.1886 0.2323 0.2323 0.8057 0.8057 1.5010 1.5010 1.8820 1.8820 1.8885 1.8885 1.9351 1.9351 5.2369 5.2369 6.2646 6.2646 7.0571 7.0571 7.2194 7.2194 k = 0.4881-0.2818 0.3985 ( 4068 PWs) bands (ev): -20.2727 -20.2727 -15.6600 -15.6600 -15.3754 -15.3754 -15.3645 -15.3645 -9.2084 -9.2084 -7.4915 -7.4915 -7.4683 -7.4683 -5.4287 -5.4287 -5.2964 -5.2964 -5.2775 -5.2775 -4.9337 -4.9337 -4.0558 -4.0558 -4.0131 -4.0131 -1.3754 -1.3754 -0.2081 -0.2081 0.1855 0.1855 0.2292 0.2292 0.8109 0.8109 1.4950 1.4950 1.8810 1.8810 1.8875 1.8875 1.9397 1.9397 5.2446 5.2446 6.2620 6.2620 7.0608 7.0608 7.2231 7.2231 k = 0.5000-0.2887 0.4082 ( 4088 PWs) bands (ev): -20.2726 -20.2726 -15.6604 -15.6604 -15.3754 -15.3754 -15.3646 -15.3646 -9.2071 -9.2071 -7.4915 -7.4915 -7.4682 -7.4682 -5.4290 -5.4290 -5.2964 -5.2964 -5.2774 -5.2774 -4.9346 -4.9346 -4.0553 -4.0553 -4.0126 -4.0126 -1.3765 -1.3765 -0.2089 -0.2089 0.1845 0.1845 0.2282 0.2282 0.8126 0.8126 1.4930 1.4930 1.8807 1.8807 1.8872 1.8872 1.9412 1.9412 5.2471 5.2471 6.2611 6.2611 7.0621 7.0621 7.2244 7.2244 k = 0.5000-0.2887 0.4082 ( 4088 PWs) bands (ev): -20.2726 -20.2726 -15.6604 -15.6604 -15.3754 -15.3754 -15.3646 -15.3646 -9.2071 -9.2071 -7.4915 -7.4915 -7.4682 -7.4682 -5.4290 -5.4290 -5.2964 -5.2964 -5.2774 -5.2774 -4.9346 -4.9346 -4.0553 -4.0553 -4.0126 -4.0126 -1.3765 -1.3765 -0.2089 -0.2089 0.1845 0.1845 0.2282 0.2282 0.8126 0.8126 1.4930 1.4930 1.8807 1.8807 1.8872 1.8872 1.9412 1.9412 5.2471 5.2471 6.2611 6.2611 7.0621 7.0621 7.2244 7.2244 k = 0.5000-0.2749 0.4180 ( 4068 PWs) bands (ev): -20.2726 -20.2726 -15.6608 -15.6601 -15.3758 -15.3750 -15.3646 -15.3646 -9.2072 -9.2069 -7.4915 -7.4914 -7.4685 -7.4680 -5.4298 -5.4279 -5.2967 -5.2960 -5.2777 -5.2773 -4.9375 -4.9319 -4.0570 -4.0538 -4.0128 -4.0128 -1.3770 -1.3769 -0.2089 -0.2078 0.1846 0.1852 0.2283 0.2288 0.8129 0.8133 1.4929 1.4933 1.8794 1.8804 1.8862 1.8866 1.9407 1.9408 5.2471 5.2475 6.2609 6.2633 7.0596 7.0649 7.2241 7.2243 k = 0.5000-0.2612 0.4277 ( 4066 PWs) bands (ev): -20.2726 -20.2726 -15.6611 -15.6597 -15.3762 -15.3746 -15.3646 -15.3646 -9.2072 -9.2067 -7.4915 -7.4913 -7.4689 -7.4678 -5.4301 -5.4264 -5.2971 -5.2956 -5.2780 -5.2772 -4.9405 -4.9293 -4.0589 -4.0525 -4.0131 -4.0131 -1.3783 -1.3781 -0.2077 -0.2054 0.1855 0.1867 0.2292 0.2302 0.8143 0.8150 1.4930 1.4938 1.8765 1.8786 1.8837 1.8845 1.9394 1.9396 5.2473 5.2482 6.2629 6.2676 7.0574 7.0681 7.2233 7.2239 k = 0.5000-0.2474 0.4374 ( 4054 PWs) bands (ev): -20.2726 -20.2726 -15.6614 -15.6594 -15.3767 -15.3743 -15.3646 -15.3646 -9.2071 -9.2065 -7.4915 -7.4911 -7.4693 -7.4676 -5.4301 -5.4245 -5.2975 -5.2953 -5.2784 -5.2772 -4.9437 -4.9269 -4.0611 -4.0514 -4.0138 -4.0136 -1.3804 -1.3801 -0.2053 -0.2019 0.1870 0.1887 0.2309 0.2325 0.8167 0.8178 1.4934 1.4945 1.8720 1.8752 1.8796 1.8808 1.9374 1.9376 5.2479 5.2492 6.2669 6.2740 7.0553 7.0716 7.2219 7.2234 k = 0.5000-0.2337 0.4471 ( 4050 PWs) bands (ev): -20.2725 -20.2725 -15.6618 -15.6590 -15.3771 -15.3739 -15.3647 -15.3646 -9.2070 -9.2061 -7.4913 -7.4909 -7.4697 -7.4674 -5.4297 -5.4222 -5.2979 -5.2950 -5.2789 -5.2773 -4.9470 -4.9247 -4.0635 -4.0505 -4.0147 -4.0143 -1.3833 -1.3829 -0.2019 -0.1974 0.1890 0.1910 0.2336 0.2359 0.8202 0.8215 1.4939 1.4954 1.8660 1.8703 1.8741 1.8757 1.9346 1.9349 5.2487 5.2505 6.2728 6.2824 7.0531 7.0752 7.2202 7.2229 k = 0.5000-0.2199 0.4568 ( 4050 PWs) bands (ev): -20.2725 -20.2725 -15.6621 -15.6586 -15.3775 -15.3736 -15.3647 -15.3647 -9.2068 -9.2057 -7.4912 -7.4906 -7.4701 -7.4673 -5.4289 -5.4195 -5.2983 -5.2947 -5.2794 -5.2774 -4.9504 -4.9226 -4.0662 -4.0498 -4.0158 -4.0150 -1.3869 -1.3864 -0.1974 -0.1918 0.1911 0.1933 0.2374 0.2406 0.8246 0.8261 1.4947 1.4965 1.8586 1.8639 1.8673 1.8692 1.9310 1.9314 5.2497 5.2520 6.2806 6.2927 7.0506 7.0789 7.2182 7.2228 k = 0.5000-0.2062 0.4666 ( 4056 PWs) bands (ev): -20.2725 -20.2725 -15.6624 -15.6583 -15.3779 -15.3733 -15.3648 -15.3647 -9.2065 -9.2053 -7.4910 -7.4903 -7.4706 -7.4673 -5.4278 -5.4166 -5.2987 -5.2945 -5.2801 -5.2775 -4.9538 -4.9207 -4.0691 -4.0492 -4.0172 -4.0158 -1.3910 -1.3904 -0.1920 -0.1853 0.1931 0.1952 0.2424 0.2465 0.8299 0.8317 1.4957 1.4978 1.8498 1.8563 1.8592 1.8615 1.9269 1.9273 5.2510 5.2537 6.2902 6.3047 7.0476 7.0821 7.2161 7.2231 k = 0.5000-0.1925 0.4763 ( 4050 PWs) bands (ev): -20.2725 -20.2725 -15.6626 -15.6579 -15.3783 -15.3730 -15.3649 -15.3648 -9.2062 -9.2048 -7.4907 -7.4899 -7.4711 -7.4673 -5.4265 -5.4133 -5.2991 -5.2944 -5.2807 -5.2778 -4.9574 -4.9189 -4.0723 -4.0487 -4.0188 -4.0166 -1.3956 -1.3950 -0.1858 -0.1780 0.1947 0.1968 0.2487 0.2538 0.8362 0.8381 1.4968 1.4994 1.8398 1.8473 1.8501 1.8528 1.9223 1.9228 5.2525 5.2556 6.3013 6.3185 7.0438 7.0846 7.2145 7.2242 k = 0.5000-0.1787 0.4860 ( 4052 PWs) bands (ev): -20.2725 -20.2725 -15.6629 -15.6576 -15.3787 -15.3728 -15.3650 -15.3649 -9.2059 -9.2043 -7.4904 -7.4895 -7.4716 -7.4673 -5.4249 -5.4098 -5.2996 -5.2944 -5.2815 -5.2780 -4.9609 -4.9174 -4.0757 -4.0484 -4.0204 -4.0174 -1.4006 -1.3999 -0.1790 -0.1700 0.1960 0.1980 0.2560 0.2621 0.8432 0.8453 1.4982 1.5011 1.8286 1.8373 1.8401 1.8432 1.9172 1.9177 5.2541 5.2576 6.3138 6.3336 7.0391 7.0858 7.2137 7.2261 k = 0.5000-0.1650 0.4957 ( 4058 PWs) bands (ev): -20.2725 -20.2725 -15.6631 -15.6573 -15.3791 -15.3726 -15.3651 -15.3649 -9.2055 -9.2037 -7.4901 -7.4891 -7.4721 -7.4674 -5.4230 -5.4060 -5.3000 -5.2945 -5.2822 -5.2782 -4.9645 -4.9159 -4.0792 -4.0483 -4.0222 -4.0181 -1.4059 -1.4051 -0.1716 -0.1615 0.1969 0.1987 0.2643 0.2712 0.8511 0.8531 1.4998 1.5031 1.8166 1.8262 1.8294 1.8330 1.9119 1.9124 5.2559 5.2597 6.3275 6.3501 7.0334 7.0852 7.2143 7.2290 k = 0.5000-0.1512 0.5055 ( 4054 PWs) bands (ev): -20.2725 -20.2725 -15.6634 -15.6570 -15.3795 -15.3724 -15.3652 -15.3650 -9.2051 -9.2032 -7.4897 -7.4887 -7.4727 -7.4675 -5.4210 -5.4021 -5.3005 -5.2948 -5.2830 -5.2784 -4.9680 -4.9146 -4.0828 -4.0483 -4.0239 -4.0188 -1.4112 -1.4104 -0.1638 -0.1527 0.1975 0.1991 0.2731 0.2808 0.8595 0.8615 1.5016 1.5052 1.8038 1.8145 1.8182 1.8223 1.9063 1.9069 5.2577 5.2619 6.3422 6.3676 7.0266 7.0823 7.2166 7.2328 k = 0.5000-0.1375 0.5152 ( 4054 PWs) bands (ev): -20.2724 -20.2724 -15.6636 -15.6567 -15.3799 -15.3722 -15.3653 -15.3651 -9.2048 -9.2026 -7.4894 -7.4882 -7.4732 -7.4676 -5.4189 -5.3981 -5.3009 -5.2952 -5.2838 -5.2786 -4.9714 -4.9135 -4.0864 -4.0485 -4.0256 -4.0194 -1.4166 -1.4158 -0.1558 -0.1438 0.1978 0.1993 0.2822 0.2907 0.8684 0.8704 1.5036 1.5075 1.7906 1.8022 1.8067 1.8113 1.9007 1.9013 5.2596 5.2641 6.3576 6.3859 7.0188 7.0771 7.2208 7.2374 k = 0.5000-0.1237 0.5249 ( 4050 PWs) bands (ev): -20.2724 -20.2724 -15.6638 -15.6564 -15.3802 -15.3721 -15.3654 -15.3651 -9.2044 -9.2021 -7.4890 -7.4878 -7.4738 -7.4677 -5.4167 -5.3940 -5.3014 -5.2958 -5.2846 -5.2787 -4.9747 -4.9125 -4.0900 -4.0489 -4.0271 -4.0199 -1.4218 -1.4210 -0.1479 -0.1348 0.1979 0.1992 0.2914 0.3005 0.8776 0.8794 1.5057 1.5100 1.7772 1.7897 1.7951 1.8002 1.8952 1.8958 5.2615 5.2663 6.3734 6.4046 7.0102 7.0698 7.2266 7.2428 k = 0.5000-0.1100 0.5346 ( 4058 PWs) bands (ev): -20.2724 -20.2724 -15.6639 -15.6562 -15.3805 -15.3719 -15.3655 -15.3652 -9.2040 -9.2015 -7.4885 -7.4874 -7.4743 -7.4679 -5.4145 -5.3900 -5.3019 -5.2965 -5.2853 -5.2788 -4.9778 -4.9116 -4.0935 -4.0494 -4.0284 -4.0204 -1.4269 -1.4260 -0.1401 -0.1261 0.1979 0.1990 0.3003 0.3100 0.8869 0.8885 1.5079 1.5126 1.7638 1.7773 1.7837 1.7893 1.8898 1.8904 5.2633 5.2683 6.3892 6.4234 7.0009 7.0608 7.2338 7.2487 k = 0.5000-0.0962 0.5443 ( 4054 PWs) bands (ev): -20.2724 -20.2724 -15.6641 -15.6560 -15.3808 -15.3718 -15.3656 -15.3652 -9.2036 -9.2011 -7.4881 -7.4869 -7.4749 -7.4681 -5.4123 -5.3860 -5.3025 -5.2973 -5.2860 -5.2788 -4.9806 -4.9108 -4.0968 -4.0501 -4.0296 -4.0208 -1.4316 -1.4307 -0.1326 -0.1178 0.1977 0.1986 0.3088 0.3189 0.8961 0.8974 1.5103 1.5153 1.7509 1.7653 1.7727 1.7788 1.8847 1.8853 5.2650 5.2703 6.4048 6.4419 6.9914 7.0505 7.2419 7.2548 k = 0.5000-0.0825 0.5541 ( 4060 PWs) bands (ev): -20.2724 -20.2724 -15.6642 -15.6558 -15.3810 -15.3718 -15.3657 -15.3653 -9.2033 -9.2006 -7.4877 -7.4865 -7.4754 -7.4683 -5.4103 -5.3823 -5.3030 -5.2983 -5.2866 -5.2788 -4.9833 -4.9102 -4.0998 -4.0509 -4.0305 -4.0212 -1.4358 -1.4349 -0.1257 -0.1101 0.1975 0.1982 0.3166 0.3270 0.9049 0.9059 1.5125 1.5179 1.7387 1.7539 1.7623 1.7690 1.8801 1.8807 5.2665 5.2720 6.4196 6.4597 6.9818 7.0397 7.2504 7.2608 k = 0.5000-0.0687 0.5638 ( 4060 PWs) bands (ev): -20.2724 -20.2724 -15.6643 -15.6556 -15.3813 -15.3717 -15.3658 -15.3653 -9.2030 -9.2002 -7.4873 -7.4861 -7.4759 -7.4685 -5.4084 -5.3789 -5.3035 -5.2993 -5.2871 -5.2788 -4.9856 -4.9096 -4.1025 -4.0517 -4.0312 -4.0214 -1.4396 -1.4387 -0.1196 -0.1032 0.1972 0.1978 0.3235 0.3342 0.9130 0.9137 1.5148 1.5205 1.7275 1.7436 1.7529 1.7601 1.8760 1.8766 5.2679 5.2736 6.4332 6.4762 6.9727 7.0290 7.2587 7.2666 k = 0.5000-0.0550 0.5735 ( 4068 PWs) bands (ev): -20.2724 -20.2724 -15.6644 -15.6555 -15.3814 -15.3716 -15.3658 -15.3653 -9.2027 -9.1999 -7.4870 -7.4858 -7.4763 -7.4686 -5.4068 -5.3759 -5.3040 -5.3002 -5.2876 -5.2788 -4.9875 -4.9092 -4.1047 -4.0524 -4.0318 -4.0217 -1.4428 -1.4419 -0.1143 -0.0973 0.1970 0.1973 0.3293 0.3403 0.9202 0.9205 1.5168 1.5229 1.7179 1.7346 1.7448 1.7523 1.8725 1.8730 5.2691 5.2749 6.4453 6.4909 6.9644 7.0190 7.2664 7.2717 k = 0.5000-0.0412 0.5832 ( 4060 PWs) bands (ev): -20.2724 -20.2723 -15.6645 -15.6553 -15.3816 -15.3716 -15.3659 -15.3653 -9.2025 -9.1996 -7.4867 -7.4856 -7.4766 -7.4688 -5.4055 -5.3733 -5.3044 -5.3011 -5.2879 -5.2787 -4.9891 -4.9089 -4.1065 -4.0531 -4.0322 -4.0218 -1.4453 -1.4444 -0.1100 -0.0925 0.1967 0.1970 0.3340 0.3452 0.9261 0.9261 1.5185 1.5249 1.7099 1.7273 1.7381 1.7459 1.8696 1.8702 5.2701 5.2760 6.4553 6.5031 6.9574 7.0103 7.2731 7.2761 k = 0.5000-0.0275 0.5929 ( 4056 PWs) bands (ev): -20.2723 -20.2723 -15.6646 -15.6553 -15.3817 -15.3716 -15.3659 -15.3653 -9.2023 -9.1994 -7.4864 -7.4854 -7.4769 -7.4689 -5.4045 -5.3715 -5.3047 -5.3018 -5.2882 -5.2787 -4.9902 -4.9086 -4.1079 -4.0536 -4.0324 -4.0220 -1.4472 -1.4462 -0.1068 -0.0890 0.1966 0.1967 0.3375 0.3488 0.9304 0.9306 1.5199 1.5265 1.7041 1.7219 1.7331 1.7412 1.8676 1.8681 5.2708 5.2768 6.4628 6.5124 6.9520 7.0035 7.2783 7.2793 k = 0.5000-0.0137 0.6027 ( 4056 PWs) bands (ev): -20.2723 -20.2723 -15.6646 -15.6552 -15.3817 -15.3716 -15.3659 -15.3653 -9.2022 -9.1993 -7.4863 -7.4852 -7.4771 -7.4689 -5.4039 -5.3703 -5.3049 -5.3022 -5.2883 -5.2787 -4.9909 -4.9085 -4.1087 -4.0540 -4.0326 -4.0220 -1.4483 -1.4473 -0.1049 -0.0869 0.1964 0.1965 0.3396 0.3509 0.9330 0.9333 1.5207 1.5275 1.7004 1.7185 1.7300 1.7383 1.8663 1.8669 5.2712 5.2772 6.4675 6.5181 6.9487 6.9993 7.2813 7.2815 k = 0.5000-0.0000 0.6124 ( 4056 PWs) bands (ev): -20.2723 -20.2723 -15.6646 -15.6552 -15.3818 -15.3716 -15.3659 -15.3654 -9.2022 -9.1993 -7.4862 -7.4852 -7.4772 -7.4690 -5.4037 -5.3699 -5.3050 -5.3024 -5.2884 -5.2787 -4.9911 -4.9084 -4.1090 -4.0541 -4.0326 -4.0221 -1.4487 -1.4477 -0.1043 -0.0862 0.1964 0.1964 0.3403 0.3517 0.9338 0.9342 1.5210 1.5278 1.6992 1.7174 1.7290 1.7373 1.8659 1.8665 5.2713 5.2774 6.4691 6.5201 6.9475 6.9978 7.2820 7.2827 k = 0.5000-0.0000 0.6124 ( 4056 PWs) bands (ev): -20.2723 -20.2723 -15.6646 -15.6552 -15.3818 -15.3716 -15.3659 -15.3654 -9.2022 -9.1993 -7.4862 -7.4852 -7.4772 -7.4690 -5.4037 -5.3699 -5.3050 -5.3024 -5.2884 -5.2787 -4.9911 -4.9084 -4.1090 -4.0541 -4.0326 -4.0221 -1.4487 -1.4477 -0.1043 -0.0862 0.1964 0.1964 0.3403 0.3517 0.9338 0.9342 1.5210 1.5278 1.6992 1.7174 1.7290 1.7373 1.8659 1.8665 5.2713 5.2774 6.4691 6.5201 6.9475 6.9978 7.2820 7.2827 k = 0.4917 0.0144 0.6124 ( 4056 PWs) bands (ev): -20.2724 -20.2724 -15.6645 -15.6551 -15.3818 -15.3715 -15.3660 -15.3653 -9.2025 -9.1996 -7.4862 -7.4852 -7.4771 -7.4690 -5.4036 -5.3700 -5.3050 -5.3023 -5.2884 -5.2787 -4.9908 -4.9082 -4.1090 -4.0542 -4.0329 -4.0221 -1.4483 -1.4474 -0.1042 -0.0861 0.1942 0.1969 0.3414 0.3528 0.9331 0.9336 1.5205 1.5273 1.6951 1.7092 1.7385 1.7438 1.8656 1.8662 5.2704 5.2764 6.4688 6.5196 6.9480 6.9985 7.2810 7.2816 k = 0.4833 0.0289 0.6124 ( 4055 PWs) bands (ev): -20.2724 -20.2724 -15.6643 -15.6549 -15.3817 -15.3715 -15.3661 -15.3652 -9.2034 -9.2005 -7.4863 -7.4852 -7.4771 -7.4690 -5.4035 -5.3702 -5.3049 -5.3020 -5.2883 -5.2788 -4.9898 -4.9077 -4.1089 -4.0544 -4.0337 -4.0222 -1.4474 -1.4465 -0.1039 -0.0859 0.1902 0.1952 0.3452 0.3562 0.9310 0.9318 1.5191 1.5260 1.6855 1.6968 1.7551 1.7595 1.8649 1.8654 5.2676 5.2736 6.4678 6.5180 6.9495 7.0005 7.2781 7.2787 k = 0.4750 0.0433 0.6124 ( 4059 PWs) bands (ev): -20.2725 -20.2725 -15.6639 -15.6546 -15.3817 -15.3714 -15.3661 -15.3650 -9.2048 -9.2019 -7.4865 -7.4852 -7.4770 -7.4690 -5.4034 -5.3706 -5.3048 -5.3016 -5.2883 -5.2790 -4.9882 -4.9069 -4.1088 -4.0549 -4.0348 -4.0225 -1.4460 -1.4451 -0.1033 -0.0853 0.1846 0.1911 0.3513 0.3618 0.9280 0.9289 1.5174 1.5243 1.6740 1.6840 1.7750 1.7792 1.8637 1.8643 5.2632 5.2690 6.4663 6.5155 6.9521 7.0041 7.2727 7.2747 k = 0.4667 0.0577 0.6124 ( 4055 PWs) bands (ev): -20.2726 -20.2726 -15.6634 -15.6542 -15.3817 -15.3713 -15.3662 -15.3648 -9.2065 -9.2037 -7.4867 -7.4853 -7.4769 -7.4690 -5.4032 -5.3712 -5.3047 -5.3009 -5.2883 -5.2792 -4.9862 -4.9059 -4.1086 -4.0556 -4.0362 -4.0228 -1.4442 -1.4433 -0.1023 -0.0844 0.1775 0.1850 0.3596 0.3692 0.9241 0.9251 1.5156 1.5226 1.6619 1.6712 1.7968 1.8009 1.8623 1.8629 5.2575 5.2632 6.4642 6.5122 6.9560 7.0090 7.2655 7.2695 k = 0.4583 0.0722 0.6124 ( 4062 PWs) bands (ev): -20.2727 -20.2727 -15.6629 -15.6537 -15.3816 -15.3711 -15.3663 -15.3647 -9.2085 -9.2057 -7.4869 -7.4853 -7.4767 -7.4691 -5.4029 -5.3719 -5.3046 -5.3002 -5.2882 -5.2794 -4.9838 -4.9047 -4.1083 -4.0566 -4.0376 -4.0233 -1.4422 -1.4413 -0.1009 -0.0831 0.1691 0.1771 0.3694 0.3779 0.9196 0.9207 1.5140 1.5211 1.6496 1.6585 1.8197 1.8233 1.8606 1.8614 5.2507 5.2561 6.4618 6.5083 6.9609 7.0153 7.2567 7.2631 k = 0.4500 0.0866 0.6124 ( 4062 PWs) bands (ev): -20.2729 -20.2728 -15.6623 -15.6533 -15.3816 -15.3709 -15.3663 -15.3645 -9.2106 -9.2079 -7.4871 -7.4854 -7.4765 -7.4691 -5.4027 -5.3727 -5.3045 -5.2993 -5.2881 -5.2798 -4.9812 -4.9035 -4.1078 -4.0580 -4.0389 -4.0240 -1.4400 -1.4392 -0.0989 -0.0814 0.1599 0.1681 0.3801 0.3874 0.9147 0.9159 1.5130 1.5202 1.6374 1.6461 1.8427 1.8449 1.8588 1.8607 5.2432 5.2483 6.4592 6.5041 6.9670 7.0229 7.2469 7.2557 k = 0.4417 0.1010 0.6124 ( 4057 PWs) bands (ev): -20.2730 -20.2730 -15.6617 -15.6528 -15.3815 -15.3707 -15.3663 -15.3644 -9.2128 -9.2101 -7.4873 -7.4855 -7.4763 -7.4691 -5.4024 -5.3735 -5.3044 -5.2983 -5.2881 -5.2802 -4.9784 -4.9023 -4.1071 -4.0597 -4.0400 -4.0247 -1.4377 -1.4369 -0.0965 -0.0793 0.1502 0.1584 0.3912 0.3974 0.9096 0.9108 1.5127 1.5199 1.6255 1.6339 1.8549 1.8568 1.8654 1.8710 5.2352 5.2401 6.4564 6.4996 6.9739 7.0315 7.2363 7.2473 k = 0.4333 0.1155 0.6124 ( 4054 PWs) bands (ev): -20.2731 -20.2731 -15.6611 -15.6523 -15.3815 -15.3706 -15.3663 -15.3642 -9.2150 -9.2123 -7.4875 -7.4856 -7.4761 -7.4692 -5.4021 -5.3744 -5.3043 -5.2973 -5.2879 -5.2806 -4.9756 -4.9011 -4.1062 -4.0618 -4.0408 -4.0256 -1.4354 -1.4347 -0.0937 -0.0768 0.1404 0.1483 0.4023 0.4073 0.9044 0.9056 1.5132 1.5204 1.6138 1.6220 1.8542 1.8550 1.8867 1.8909 5.2271 5.2317 6.4537 6.4952 6.9816 7.0411 7.2252 7.2381 k = 0.4250 0.1299 0.6124 ( 4058 PWs) bands (ev): -20.2732 -20.2732 -15.6606 -15.6519 -15.3815 -15.3704 -15.3663 -15.3641 -9.2171 -9.2144 -7.4876 -7.4857 -7.4759 -7.4692 -5.4018 -5.3752 -5.3042 -5.2963 -5.2878 -5.2811 -4.9729 -4.9000 -4.1052 -4.0642 -4.0413 -4.0265 -1.4333 -1.4327 -0.0906 -0.0742 0.1309 0.1384 0.4128 0.4167 0.8995 0.9006 1.5146 1.5217 1.6025 1.6106 1.8527 1.8532 1.9064 1.9099 5.2192 5.2236 6.4510 6.4910 6.9898 7.0513 7.2140 7.2284 k = 0.4167 0.1443 0.6124 ( 4055 PWs) bands (ev): -20.2734 -20.2734 -15.6601 -15.6515 -15.3815 -15.3702 -15.3662 -15.3641 -9.2189 -9.2163 -7.4878 -7.4858 -7.4757 -7.4693 -5.4016 -5.3760 -5.3041 -5.2954 -5.2876 -5.2817 -4.9704 -4.8991 -4.1040 -4.0667 -4.0415 -4.0274 -1.4314 -1.4308 -0.0873 -0.0714 0.1220 0.1290 0.4223 0.4254 0.8949 0.8959 1.5169 1.5240 1.5917 1.5996 1.8512 1.8516 1.9239 1.9270 5.2119 5.2160 6.4486 6.4871 6.9981 7.0618 7.2031 7.2182 k = 0.4083 0.1588 0.6124 ( 4049 PWs) bands (ev): -20.2735 -20.2735 -15.6596 -15.6511 -15.3814 -15.3701 -15.3662 -15.3640 -9.2206 -9.2180 -7.4879 -7.4859 -7.4756 -7.4693 -5.4013 -5.3767 -5.3040 -5.2946 -5.2874 -5.2823 -4.9682 -4.8982 -4.1028 -4.0692 -4.0416 -4.0283 -1.4297 -1.4291 -0.0840 -0.0688 0.1142 0.1203 0.4307 0.4329 0.8908 0.8917 1.5201 1.5271 1.5815 1.5892 1.8498 1.8502 1.9389 1.9415 5.2055 5.2093 6.4465 6.4838 7.0062 7.0724 7.1930 7.2080 k = 0.4000 0.1732 0.6124 ( 4053 PWs) bands (ev): -20.2735 -20.2735 -15.6593 -15.6509 -15.3814 -15.3700 -15.3661 -15.3639 -9.2219 -9.2193 -7.4881 -7.4860 -7.4754 -7.4694 -5.4011 -5.3773 -5.3039 -5.2939 -5.2871 -5.2828 -4.9664 -4.8976 -4.1015 -4.0715 -4.0415 -4.0290 -1.4283 -1.4278 -0.0810 -0.0664 0.1078 0.1129 0.4375 0.4391 0.8874 0.8882 1.5241 1.5311 1.5720 1.5795 1.8487 1.8490 1.9509 1.9531 5.2002 5.2038 6.4448 6.4810 7.0136 7.0823 7.1842 7.1982 k = 0.3917 0.1876 0.6124 ( 4052 PWs) bands (ev): -20.2736 -20.2736 -15.6590 -15.6507 -15.3814 -15.3699 -15.3660 -15.3639 -9.2228 -9.2203 -7.4881 -7.4860 -7.4753 -7.4694 -5.4009 -5.3777 -5.3039 -5.2933 -5.2868 -5.2834 -4.9650 -4.8971 -4.1004 -4.0735 -4.0414 -4.0297 -1.4273 -1.4268 -0.0785 -0.0645 0.1031 0.1071 0.4426 0.4437 0.8848 0.8855 1.5287 1.5355 1.5635 1.5708 1.8479 1.8482 1.9597 1.9616 5.1962 5.1997 6.4436 6.4790 7.0196 7.0910 7.1774 7.1894 k = 0.3833 0.2021 0.6124 ( 4053 PWs) bands (ev): -20.2736 -20.2736 -15.6589 -15.6505 -15.3814 -15.3699 -15.3660 -15.3639 -9.2234 -9.2209 -7.4882 -7.4860 -7.4753 -7.4694 -5.4008 -5.3780 -5.3038 -5.2930 -5.2865 -5.2838 -4.9642 -4.8968 -4.0996 -4.0748 -4.0413 -4.0301 -1.4267 -1.4262 -0.0769 -0.0633 0.1004 0.1033 0.4457 0.4465 0.8833 0.8839 1.5334 1.5397 1.5569 1.5637 1.8474 1.8476 1.9651 1.9667 5.1938 5.1971 6.4428 6.4778 7.0235 7.0970 7.1732 7.1830 k = 0.3750 0.2165 0.6124 ( 4065 PWs) bands (ev): -20.2737 -20.2736 -15.6588 -15.6505 -15.3814 -15.3699 -15.3660 -15.3639 -9.2236 -9.2211 -7.4882 -7.4860 -7.4753 -7.4694 -5.4008 -5.3781 -5.3038 -5.2929 -5.2863 -5.2840 -4.9639 -4.8967 -4.0993 -4.0752 -4.0413 -4.0302 -1.4265 -1.4260 -0.0763 -0.0629 0.0995 0.1019 0.4468 0.4475 0.8827 0.8833 1.5359 1.5415 1.5542 1.5604 1.8473 1.8474 1.9670 1.9685 5.1929 5.1963 6.4425 6.4774 7.0249 7.0993 7.1719 7.1805 k = 0.3750 0.2165 0.6124 ( 4065 PWs) bands (ev): -20.2737 -20.2736 -15.6588 -15.6505 -15.3814 -15.3699 -15.3660 -15.3639 -9.2236 -9.2211 -7.4882 -7.4860 -7.4753 -7.4694 -5.4008 -5.3781 -5.3038 -5.2929 -5.2863 -5.2840 -4.9639 -4.8967 -4.0993 -4.0752 -4.0413 -4.0302 -1.4265 -1.4260 -0.0763 -0.0629 0.0995 0.1019 0.4468 0.4475 0.8827 0.8833 1.5359 1.5415 1.5542 1.5604 1.8473 1.8474 1.9670 1.9685 5.1929 5.1963 6.4425 6.4774 7.0249 7.0993 7.1719 7.1805 k = 0.3665 0.2116 0.5985 ( 4049 PWs) bands (ev): -20.2740 -20.2740 -15.6574 -15.6487 -15.3816 -15.3694 -15.3660 -15.3637 -9.2290 -9.2264 -7.4879 -7.4855 -7.4758 -7.4700 -5.3965 -5.3729 -5.3045 -5.2930 -5.2871 -5.2850 -4.9615 -4.8919 -4.1041 -4.0803 -4.0453 -4.0329 -1.4275 -1.4271 -0.0574 -0.0432 0.0903 0.0922 0.4695 0.4699 0.8881 0.8884 1.5247 1.5301 1.5462 1.5512 1.8340 1.8341 1.9767 1.9782 5.1773 5.1805 6.4623 6.4995 7.0194 7.0934 7.1653 7.1732 k = 0.3580 0.2067 0.5845 ( 4059 PWs) bands (ev): -20.2744 -20.2744 -15.6556 -15.6467 -15.3817 -15.3690 -15.3661 -15.3635 -9.2355 -9.2329 -7.4876 -7.4850 -7.4763 -7.4705 -5.3920 -5.3678 -5.3053 -5.2932 -5.2879 -5.2861 -4.9579 -4.8863 -4.1091 -4.0858 -4.0496 -4.0359 -1.4273 -1.4270 -0.0376 -0.0226 0.0817 0.0829 0.4911 0.4911 0.8929 0.8929 1.4977 1.5037 1.5558 1.5615 1.8198 1.8199 1.9866 1.9882 5.1595 5.1624 6.4813 6.5209 7.0132 7.0849 7.1585 7.1649 k = 0.3494 0.2017 0.5706 ( 4055 PWs) bands (ev): -20.2749 -20.2749 -15.6535 -15.6444 -15.3818 -15.3686 -15.3660 -15.3632 -9.2432 -9.2405 -7.4873 -7.4845 -7.4769 -7.4712 -5.3876 -5.3627 -5.3061 -5.2935 -5.2886 -5.2872 -4.9532 -4.8799 -4.1144 -4.0916 -4.0542 -4.0393 -1.4257 -1.4255 -0.0173 -0.0010 0.0738 0.0740 0.5107 0.5110 0.8968 0.8972 1.4734 1.4794 1.5670 1.5730 1.8048 1.8048 1.9967 1.9984 5.1394 5.1421 6.4993 6.5411 7.0062 7.0739 7.1512 7.1555 k = 0.3409 0.1968 0.5567 ( 4047 PWs) bands (ev): -20.2755 -20.2755 -15.6510 -15.6417 -15.3818 -15.3682 -15.3660 -15.3630 -9.2520 -9.2493 -7.4870 -7.4840 -7.4773 -7.4718 -5.3831 -5.3578 -5.3070 -5.2939 -5.2893 -5.2883 -4.9471 -4.8726 -4.1200 -4.0977 -4.0590 -4.0432 -1.4224 -1.4224 0.0030 0.0213 0.0656 0.0673 0.5281 0.5287 0.9002 0.9009 1.4525 1.4584 1.5793 1.5856 1.7889 1.7890 2.0070 2.0087 5.1170 5.1194 6.5158 6.5598 6.9985 7.0604 7.1431 7.1451 k = 0.3324 0.1919 0.5428 ( 4021 PWs) bands (ev): -20.2761 -20.2761 -15.6481 -15.6387 -15.3817 -15.3677 -15.3658 -15.3627 -9.2622 -9.2595 -7.4868 -7.4836 -7.4778 -7.4725 -5.3787 -5.3531 -5.3080 -5.2943 -5.2901 -5.2894 -4.9397 -4.8642 -4.1258 -4.1040 -4.0641 -4.0474 -1.4175 -1.4175 0.0215 0.0439 0.0583 0.0641 0.5429 0.5440 0.9030 0.9041 1.4354 1.4411 1.5928 1.5993 1.7723 1.7724 2.0174 2.0191 5.0925 5.0946 6.5306 6.5766 6.9900 7.0448 7.1334 7.1338 k = 0.3239 0.1870 0.5289 ( 4033 PWs) bands (ev): -20.2769 -20.2769 -15.6448 -15.6353 -15.3815 -15.3673 -15.3657 -15.3623 -9.2737 -9.2710 -7.4866 -7.4833 -7.4782 -7.4733 -5.3745 -5.3486 -5.3090 -5.2949 -5.2908 -5.2904 -4.9309 -4.8549 -4.1319 -4.1106 -4.0695 -4.0521 -1.4108 -1.4107 0.0327 0.0499 0.0688 0.0694 0.5547 0.5562 0.9052 0.9066 1.4226 1.4281 1.6073 1.6140 1.7549 1.7550 2.0278 2.0295 5.0657 5.0675 6.5432 6.5910 6.9806 7.0274 7.1203 7.1231 k = 0.3153 0.1821 0.5149 ( 4033 PWs) bands (ev): -20.2777 -20.2777 -15.6411 -15.6315 -15.3813 -15.3670 -15.3654 -15.3620 -9.2866 -9.2840 -7.4865 -7.4830 -7.4786 -7.4741 -5.3705 -5.3444 -5.3100 -5.2955 -5.2915 -5.2914 -4.9207 -4.8445 -4.1382 -4.1175 -4.0752 -4.0573 -1.4022 -1.4019 0.0338 0.0439 0.0860 0.0927 0.5634 0.5653 0.9068 0.9086 1.4144 1.4195 1.6229 1.6297 1.7369 1.7370 2.0383 2.0400 5.0367 5.0382 6.5535 6.6026 6.9703 7.0084 7.1060 7.1108 k = 0.3068 0.1771 0.5010 ( 4037 PWs) bands (ev): -20.2787 -20.2786 -15.6369 -15.6272 -15.3810 -15.3666 -15.3651 -15.3617 -9.3009 -9.2983 -7.4864 -7.4828 -7.4789 -7.4749 -5.3667 -5.3405 -5.3112 -5.2963 -5.2923 -5.2922 -4.9091 -4.8330 -4.1447 -4.1245 -4.0812 -4.0629 -1.3914 -1.3910 0.0311 0.0383 0.1077 0.1171 0.5687 0.5710 0.9078 0.9100 1.4109 1.4155 1.6395 1.6464 1.7184 1.7185 2.0487 2.0505 5.0057 5.0069 6.5612 6.6112 6.9590 6.9884 7.0903 7.0969 k = 0.2983 0.1722 0.4871 ( 4037 PWs) bands (ev): -20.2797 -20.2797 -15.6322 -15.6225 -15.3806 -15.3663 -15.3647 -15.3613 -9.3167 -9.3142 -7.4864 -7.4827 -7.4791 -7.4758 -5.3633 -5.3370 -5.3124 -5.2972 -5.2932 -5.2929 -4.8960 -4.8203 -4.1514 -4.1317 -4.0874 -4.0689 -1.3783 -1.3778 0.0278 0.0336 0.1311 0.1418 0.5708 0.5735 0.9083 0.9108 1.4122 1.4161 1.6571 1.6640 1.6995 1.6996 2.0592 2.0609 4.9726 4.9735 6.5663 6.6164 6.9467 6.9677 7.0733 7.0813 k = 0.2898 0.1673 0.4732 ( 4045 PWs) bands (ev): -20.2808 -20.2808 -15.6270 -15.6173 -15.3802 -15.3660 -15.3642 -15.3609 -9.3339 -9.3314 -7.4864 -7.4827 -7.4793 -7.4766 -5.3603 -5.3339 -5.3137 -5.2982 -5.2939 -5.2935 -4.8816 -4.8066 -4.1582 -4.1390 -4.0939 -4.0753 -1.3630 -1.3623 0.0248 0.0298 0.1551 0.1666 0.5698 0.5729 0.9083 0.9111 1.4178 1.4209 1.6744 1.6784 1.6817 1.6844 2.0695 2.0713 4.9375 4.9381 6.5685 6.6178 6.9333 6.9466 7.0549 7.0641 k = 0.2812 0.1624 0.4593 ( 4053 PWs) bands (ev): -20.2821 -20.2821 -15.6213 -15.6117 -15.3797 -15.3657 -15.3637 -15.3605 -9.3525 -9.3501 -7.4865 -7.4829 -7.4794 -7.4775 -5.3576 -5.3312 -5.3151 -5.2994 -5.2946 -5.2941 -4.8659 -4.7918 -4.1653 -4.1465 -4.1007 -4.0822 -1.3452 -1.3444 0.0224 0.0269 0.1794 0.1913 0.5661 0.5696 0.9077 0.9108 1.4271 1.4292 1.6607 1.6614 1.6953 1.7022 2.0798 2.0815 4.9005 4.9009 6.5679 6.6155 6.9187 6.9255 7.0352 7.0454 k = 0.2727 0.1575 0.4454 ( 4043 PWs) bands (ev): -20.2834 -20.2834 -15.6151 -15.6055 -15.3792 -15.3654 -15.3631 -15.3601 -9.3725 -9.3702 -7.4866 -7.4831 -7.4794 -7.4784 -5.3553 -5.3289 -5.3166 -5.3007 -5.2953 -5.2947 -4.8489 -4.7760 -4.1724 -4.1540 -4.1077 -4.0895 -1.3249 -1.3240 0.0209 0.0249 0.2035 0.2157 0.5603 0.5641 0.9068 0.9102 1.4393 1.4401 1.6422 1.6437 1.7153 1.7222 2.0900 2.0917 4.8618 4.8619 6.5645 6.6093 6.9029 6.9047 7.0144 7.0252 k = 0.2642 0.1525 0.4314 ( 4043 PWs) bands (ev): -20.2848 -20.2848 -15.6084 -15.5989 -15.3786 -15.3651 -15.3625 -15.3597 -9.3938 -9.3917 -7.4868 -7.4834 -7.4795 -7.4793 -5.3535 -5.3269 -5.3181 -5.3022 -5.2959 -5.2953 -4.8308 -4.7592 -4.1797 -4.1616 -4.1149 -4.0971 -1.3021 -1.3011 0.0202 0.0238 0.2273 0.2396 0.5529 0.5570 0.9054 0.9090 1.4517 1.4526 1.6255 1.6282 1.7361 1.7429 2.1000 2.1017 4.8212 4.8213 6.5585 6.5995 6.8841 6.8857 6.9924 7.0036 k = 0.2557 0.1476 0.4175 ( 4043 PWs) bands (ev): -20.2864 -20.2864 -15.6011 -15.5918 -15.3780 -15.3647 -15.3619 -15.3592 -9.4164 -9.4144 -7.4871 -7.4837 -7.4801 -7.4795 -5.3521 -5.3253 -5.3197 -5.3038 -5.2964 -5.2959 -4.8116 -4.7416 -4.1870 -4.1693 -4.1224 -4.1051 -1.2768 -1.2756 0.0205 0.0237 0.2502 0.2626 0.5447 0.5490 0.9036 0.9075 1.4616 1.4648 1.6126 1.6169 1.7575 1.7642 2.1099 2.1115 4.7789 4.7792 6.5501 6.5863 6.8638 6.8672 6.9693 6.9809 k = 0.2472 0.1427 0.4036 ( 4025 PWs) bands (ev): -20.2880 -20.2880 -15.5934 -15.5842 -15.3773 -15.3644 -15.3613 -15.3588 -9.4402 -9.4383 -7.4875 -7.4841 -7.4810 -7.4796 -5.3510 -5.3240 -5.3214 -5.3056 -5.2970 -5.2965 -4.7915 -4.7231 -4.1944 -4.1769 -4.1300 -4.1133 -1.2488 -1.2475 0.0216 0.0246 0.2721 0.2844 0.5364 0.5409 0.9015 0.9056 1.4664 1.4719 1.6068 1.6130 1.7795 1.7861 2.1196 2.1212 4.7352 4.7357 6.5394 6.5703 6.8434 6.8473 6.9453 6.9570 k = 0.2386 0.1378 0.3897 ( 4035 PWs) bands (ev): -20.2897 -20.2897 -15.5852 -15.5762 -15.3766 -15.3641 -15.3607 -15.3583 -9.4651 -9.4633 -7.4879 -7.4844 -7.4818 -7.4797 -5.3502 -5.3230 -5.3230 -5.3074 -5.2976 -5.2972 -4.7706 -4.7040 -4.2019 -4.1846 -4.1379 -4.1219 -1.2182 -1.2168 0.0237 0.0265 0.2922 0.3044 0.5287 0.5335 0.8990 0.9033 1.4630 1.4703 1.6114 1.6188 1.8019 1.8084 2.1291 2.1306 4.6902 4.6908 6.5267 6.5519 6.8227 6.8260 6.9204 6.9321 k = 0.2301 0.1329 0.3758 ( 4043 PWs) bands (ev): -20.2915 -20.2915 -15.5766 -15.5677 -15.3758 -15.3637 -15.3601 -15.3579 -9.4910 -9.4893 -7.4883 -7.4848 -7.4827 -7.4799 -5.3498 -5.3247 -5.3223 -5.3094 -5.2983 -5.2979 -4.7491 -4.6842 -4.2093 -4.1922 -4.1458 -4.1307 -1.1850 -1.1836 0.0267 0.0292 0.3099 0.3218 0.5228 0.5278 0.8963 0.9007 1.4517 1.4596 1.6263 1.6339 1.8247 1.8311 2.1384 2.1399 4.6438 4.6446 6.5123 6.5317 6.8015 6.8033 6.8948 6.9063 k = 0.2216 0.1279 0.3619 ( 4043 PWs) bands (ev): -20.2933 -20.2933 -15.5675 -15.5588 -15.3751 -15.3634 -15.3594 -15.3574 -9.5178 -9.5163 -7.4888 -7.4852 -7.4835 -7.4801 -5.3496 -5.3264 -5.3219 -5.3115 -5.2991 -5.2987 -4.7269 -4.6640 -4.2167 -4.1998 -4.1539 -4.1397 -1.1493 -1.1478 0.0305 0.0329 0.3243 0.3358 0.5196 0.5249 0.8933 0.8979 1.4345 1.4425 1.6488 1.6559 1.8478 1.8540 2.1474 2.1489 4.5965 4.5973 6.4964 6.5103 6.7793 6.7795 6.8685 6.8797 k = 0.2131 0.1230 0.3479 ( 4039 PWs) bands (ev): -20.2952 -20.2952 -15.5580 -15.5495 -15.3743 -15.3630 -15.3588 -15.3569 -9.5454 -9.5439 -7.4894 -7.4856 -7.4842 -7.4804 -5.3496 -5.3281 -5.3218 -5.3137 -5.3000 -5.2995 -4.7044 -4.6434 -4.2240 -4.2072 -4.1621 -4.1489 -1.1111 -1.1095 0.0353 0.0375 0.3346 0.3455 0.5201 0.5257 0.8901 0.8948 1.4137 1.4214 1.6757 1.6822 1.8712 1.8772 2.1562 2.1577 4.5482 4.5491 6.4794 6.4879 6.7541 6.7566 6.8416 6.8525 k = 0.2045 0.1181 0.3340 ( 4035 PWs) bands (ev): -20.2972 -20.2972 -15.5481 -15.5399 -15.3735 -15.3626 -15.3581 -15.3564 -9.5736 -9.5723 -7.4900 -7.4860 -7.4850 -7.4807 -5.3498 -5.3298 -5.3218 -5.3159 -5.3011 -5.3005 -4.6816 -4.6226 -4.2313 -4.2146 -4.1703 -4.1581 -1.0704 -1.0688 0.0408 0.0429 0.3404 0.3505 0.5249 0.5310 0.8866 0.8914 1.3906 1.3980 1.7055 1.7113 1.8947 1.9005 2.1648 2.1662 4.4991 4.5000 6.4615 6.4652 6.7279 6.7327 6.8142 6.8247 k = 0.1960 0.1132 0.3201 ( 4035 PWs) bands (ev): -20.2992 -20.2992 -15.5380 -15.5299 -15.3727 -15.3623 -15.3575 -15.3560 -9.6023 -9.6011 -7.4906 -7.4865 -7.4857 -7.4811 -5.3501 -5.3314 -5.3222 -5.3181 -5.3023 -5.3015 -4.6586 -4.6017 -4.2385 -4.2218 -4.1785 -4.1675 -1.0275 -1.0258 0.0471 0.0490 0.3418 0.3511 0.5339 0.5404 0.8830 0.8878 1.3659 1.3731 1.7369 1.7421 1.9182 1.9239 2.1731 2.1744 4.4493 4.4503 6.4422 6.4428 6.7008 6.7078 6.7864 6.7963 k = 0.1875 0.1083 0.3062 ( 4037 PWs) bands (ev): -20.3013 -20.3013 -15.5275 -15.5197 -15.3718 -15.3619 -15.3568 -15.3555 -9.6314 -9.6303 -7.4912 -7.4869 -7.4864 -7.4815 -5.3505 -5.3330 -5.3231 -5.3200 -5.3037 -5.3027 -4.6356 -4.5809 -4.2455 -4.2288 -4.1866 -4.1768 -0.9823 -0.9806 0.0542 0.0559 0.3395 0.3481 0.5464 0.5532 0.8792 0.8841 1.3402 1.3472 1.7694 1.7740 1.9417 1.9472 2.1811 2.1824 4.3992 4.4002 6.4193 6.4236 6.6731 6.6821 6.7581 6.7676 k = 0.1790 0.1033 0.2923 ( 4033 PWs) bands (ev): -20.3034 -20.3034 -15.5168 -15.5093 -15.3710 -15.3616 -15.3562 -15.3550 -9.6606 -9.6597 -7.4918 -7.4873 -7.4871 -7.4820 -5.3511 -5.3345 -5.3247 -5.3213 -5.3053 -5.3040 -4.6127 -4.5601 -4.2523 -4.2357 -4.1948 -4.1861 -0.9351 -0.9333 0.0619 0.0635 0.3345 0.3425 0.5614 0.5684 0.8753 0.8802 1.3138 1.3205 1.8025 1.8065 1.9651 1.9704 2.1889 2.1901 4.3487 4.3497 6.3967 6.4040 6.6449 6.6556 6.7295 6.7385 k = 0.1705 0.0984 0.2784 ( 4039 PWs) bands (ev): -20.3055 -20.3055 -15.5060 -15.4987 -15.3702 -15.3612 -15.3556 -15.3545 -9.6900 -9.6891 -7.4924 -7.4878 -7.4877 -7.4825 -5.3516 -5.3359 -5.3269 -5.3222 -5.3071 -5.3054 -4.5900 -4.5396 -4.2590 -4.2424 -4.2028 -4.1954 -0.8859 -0.8841 0.0702 0.0717 0.3277 0.3351 0.5780 0.5851 0.8713 0.8762 1.2867 1.2932 1.8358 1.8393 1.9883 1.9934 2.1963 2.1975 4.2981 4.2990 6.3744 6.3842 6.6166 6.6286 6.7006 6.7091 k = 0.1619 0.0935 0.2644 ( 4035 PWs) bands (ev): -20.3076 -20.3076 -15.4950 -15.4880 -15.3694 -15.3609 -15.3550 -15.3541 -9.7192 -9.7184 -7.4930 -7.4885 -7.4882 -7.4831 -5.3522 -5.3373 -5.3293 -5.3230 -5.3090 -5.3069 -4.5677 -4.5194 -4.2654 -4.2488 -4.2108 -4.2045 -0.8351 -0.8333 0.0791 0.0804 0.3198 0.3267 0.5955 0.6025 0.8671 0.8720 1.2593 1.2655 1.8691 1.8721 2.0112 2.0161 2.2034 2.2045 4.2476 4.2485 6.3526 6.3641 6.5885 6.6014 6.6716 6.6796 k = 0.1534 0.0886 0.2505 ( 4027 PWs) bands (ev): -20.3097 -20.3097 -15.4840 -15.4773 -15.3685 -15.3605 -15.3544 -15.3536 -9.7481 -9.7475 -7.4935 -7.4892 -7.4886 -7.4837 -5.3529 -5.3385 -5.3318 -5.3238 -5.3110 -5.3084 -4.5457 -4.4997 -4.2715 -4.2550 -4.2185 -4.2134 -0.7827 -0.7809 0.0883 0.0896 0.3113 0.3178 0.6134 0.6203 0.8630 0.8678 1.2315 1.2374 1.9021 1.9047 2.0338 2.0384 2.2102 2.2113 4.1974 4.1982 6.3313 6.3440 6.5608 6.5742 6.6425 6.6500 k = 0.1449 0.0837 0.2366 ( 4027 PWs) bands (ev): -20.3117 -20.3117 -15.4731 -15.4666 -15.3677 -15.3602 -15.3538 -15.3532 -9.7767 -9.7761 -7.4940 -7.4898 -7.4891 -7.4844 -5.3535 -5.3397 -5.3344 -5.3246 -5.3132 -5.3101 -4.5243 -4.4806 -4.2774 -4.2610 -4.2261 -4.2222 -0.7291 -0.7273 0.0980 0.0991 0.3026 0.3086 0.6312 0.6379 0.8587 0.8636 1.2034 1.2090 1.9347 1.9369 2.0558 2.0602 2.2167 2.2177 4.1477 4.1484 6.3104 6.3238 6.5337 6.5472 6.6135 6.6205 k = 0.1364 0.0787 0.2227 ( 4027 PWs) bands (ev): -20.3138 -20.3138 -15.4622 -15.4561 -15.3669 -15.3598 -15.3533 -15.3527 -9.8046 -9.8042 -7.4945 -7.4904 -7.4895 -7.4850 -5.3541 -5.3407 -5.3369 -5.3255 -5.3154 -5.3118 -4.5035 -4.4621 -4.2830 -4.2666 -4.2335 -4.2307 -0.6744 -0.6726 0.1079 0.1089 0.2938 0.2994 0.6488 0.6552 0.8545 0.8593 1.1752 1.1804 1.9667 1.9685 2.0773 2.0814 2.2229 2.2238 4.0987 4.0993 6.2902 6.3036 6.5076 6.5209 6.5848 6.5913 k = 0.1278 0.0738 0.2088 ( 4037 PWs) bands (ev): -20.3158 -20.3157 -15.4515 -15.4457 -15.3662 -15.3595 -15.3527 -15.3523 -9.8319 -9.8315 -7.4949 -7.4910 -7.4900 -7.4857 -5.3546 -5.3416 -5.3393 -5.3264 -5.3178 -5.3136 -4.4835 -4.4444 -4.2882 -4.2720 -4.2406 -4.2389 -0.6190 -0.6173 0.1179 0.1188 0.2852 0.2903 0.6658 0.6719 0.8503 0.8550 1.1467 1.1516 1.9980 1.9994 2.0981 2.1020 2.2287 2.2295 4.0506 4.0512 6.2704 6.2834 6.4827 6.4953 6.5564 6.5624 k = 0.1193 0.0689 0.1948 ( 4035 PWs) bands (ev): -20.3177 -20.3177 -15.4410 -15.4355 -15.3654 -15.3592 -15.3522 -15.3519 -9.8582 -9.8578 -7.4953 -7.4916 -7.4904 -7.4864 -5.3552 -5.3424 -5.3417 -5.3273 -5.3202 -5.3155 -4.4642 -4.4276 -4.2930 -4.2770 -4.2474 -4.2468 -0.5631 -0.5615 0.1281 0.1288 0.2768 0.2815 0.6822 0.6879 0.8462 0.8507 1.1182 1.1226 2.0283 2.0293 2.1181 2.1218 2.2342 2.2350 4.0037 4.0042 6.2511 6.2633 6.4591 6.4709 6.5287 6.5341 k = 0.1108 0.0640 0.1809 ( 4035 PWs) bands (ev): -20.3195 -20.3195 -15.4308 -15.4257 -15.3646 -15.3589 -15.3518 -15.3515 -9.8834 -9.8832 -7.4956 -7.4921 -7.4909 -7.4871 -5.3556 -5.3440 -5.3430 -5.3283 -5.3226 -5.3174 -4.4459 -4.4116 -4.2975 -4.2817 -4.2543 -4.2540 -0.5071 -0.5055 0.1381 0.1388 0.2688 0.2731 0.6977 0.7031 0.8422 0.8466 1.0895 1.0936 2.0575 2.0582 2.1373 2.1408 2.2393 2.2400 3.9582 3.9586 6.2324 6.2435 6.4372 6.4477 6.5018 6.5066 k = 0.1023 0.0590 0.1670 ( 4035 PWs) bands (ev): -20.3213 -20.3213 -15.4211 -15.4163 -15.3638 -15.3586 -15.3513 -15.3512 -9.9075 -9.9073 -7.4959 -7.4926 -7.4913 -7.4879 -5.3561 -5.3462 -5.3435 -5.3293 -5.3249 -5.3194 -4.4286 -4.3968 -4.3015 -4.2861 -4.2614 -4.2602 -0.4514 -0.4499 0.1481 0.1487 0.2611 0.2650 0.7123 0.7172 0.8384 0.8426 1.0610 1.0645 2.0855 2.0859 2.1556 2.1588 2.2442 2.2448 3.9144 3.9148 6.2143 6.2240 6.4169 6.4261 6.4758 6.4801 k = 0.0938 0.0541 0.1531 ( 4035 PWs) bands (ev): -20.3230 -20.3230 -15.4119 -15.4074 -15.3630 -15.3582 -15.3509 -15.3508 -9.9302 -9.9301 -7.4961 -7.4931 -7.4917 -7.4886 -5.3565 -5.3482 -5.3439 -5.3303 -5.3273 -5.3213 -4.4123 -4.3830 -4.3051 -4.2900 -4.2681 -4.2661 -0.3963 -0.3949 0.1578 0.1583 0.2540 0.2575 0.7257 0.7302 0.8348 0.8388 1.0325 1.0356 2.1120 2.1122 2.1728 2.1758 2.2486 2.2492 3.8726 3.8729 6.1968 6.2049 6.3983 6.4062 6.4510 6.4548 k = 0.0852 0.0492 0.1392 ( 4027 PWs) bands (ev): -20.3246 -20.3246 -15.4032 -15.3991 -15.3622 -15.3578 -15.3506 -15.3505 -9.9515 -9.9514 -7.4963 -7.4935 -7.4922 -7.4893 -5.3568 -5.3501 -5.3442 -5.3314 -5.3295 -5.3233 -4.3972 -4.3704 -4.3082 -4.2936 -4.2743 -4.2716 -0.3424 -0.3411 0.1671 0.1676 0.2475 0.2505 0.7380 0.7420 0.8314 0.8353 1.0043 1.0069 2.1370 2.1370 2.1889 2.1917 2.2528 2.2533 3.8330 3.8332 6.1800 6.1866 6.3816 6.3880 6.4276 6.4309 k = 0.0767 0.0443 0.1253 ( 4031 PWs) bands (ev): -20.3260 -20.3260 -15.3952 -15.3915 -15.3613 -15.3574 -15.3502 -15.3502 -9.9712 -9.9711 -7.4964 -7.4939 -7.4926 -7.4900 -5.3571 -5.3519 -5.3443 -5.3324 -5.3316 -5.3252 -4.3833 -4.3592 -4.3106 -4.2968 -4.2800 -4.2768 -0.2900 -0.2889 0.1760 0.1764 0.2415 0.2441 0.7489 0.7524 0.8285 0.8321 0.9766 0.9787 2.1601 2.1602 2.2039 2.2064 2.2566 2.2570 3.7960 3.7961 6.1640 6.1691 6.3666 6.3716 6.4057 6.4085 k = 0.0682 0.0394 0.1113 ( 4023 PWs) bands (ev): -20.3273 -20.3273 -15.3880 -15.3848 -15.3603 -15.3569 -15.3499 -15.3499 -9.9891 -9.9890 -7.4965 -7.4942 -7.4930 -7.4907 -5.3573 -5.3534 -5.3443 -5.3335 -5.3334 -5.3271 -4.3707 -4.3496 -4.3123 -4.2996 -4.2852 -4.2815 -0.2399 -0.2389 0.1843 0.1846 0.2362 0.2383 0.7582 0.7612 0.8261 0.8294 0.9496 0.9513 2.1813 2.1815 2.2176 2.2198 2.2601 2.2604 3.7618 3.7619 6.1490 6.1528 6.3534 6.3572 6.3855 6.3879 k = 0.0597 0.0344 0.0974 ( 4023 PWs) bands (ev): -20.3285 -20.3285 -15.3816 -15.3789 -15.3590 -15.3562 -15.3497 -15.3496 -10.0052 -10.0051 -7.4965 -7.4945 -7.4933 -7.4914 -5.3576 -5.3547 -5.3441 -5.3352 -5.3344 -5.3290 -4.3595 -4.3417 -4.3131 -4.3019 -4.2898 -4.2858 -0.1926 -0.1917 0.1919 0.1921 0.2316 0.2332 0.7659 0.7683 0.8243 0.8274 0.9239 0.9250 2.2003 2.2006 2.2300 2.2320 2.2633 2.2636 3.7307 3.7307 6.1351 6.1378 6.3418 6.3446 6.3673 6.3693 k = 0.0511 0.0295 0.0835 ( 4013 PWs) bands (ev): -20.3296 -20.3296 -15.3763 -15.3742 -15.3575 -15.3554 -15.3494 -15.3494 -10.0193 -10.0193 -7.4965 -7.4948 -7.4937 -7.4920 -5.3578 -5.3559 -5.3439 -5.3367 -5.3354 -5.3308 -4.3500 -4.3360 -4.3125 -4.3037 -4.2938 -4.2896 -0.1489 -0.1482 0.1988 0.1989 0.2277 0.2289 0.7715 0.7733 0.8233 0.8261 0.8998 0.9005 2.2169 2.2172 2.2411 2.2428 2.2663 2.2665 3.7030 3.7030 6.1226 6.1244 6.3319 6.3338 6.3512 6.3528 k = 0.0426 0.0246 0.0696 ( 4015 PWs) bands (ev): -20.3305 -20.3305 -15.3721 -15.3707 -15.3557 -15.3542 -15.3492 -15.3492 -10.0315 -10.0315 -7.4964 -7.4949 -7.4940 -7.4926 -5.3580 -5.3568 -5.3435 -5.3379 -5.3363 -5.3325 -4.3421 -4.3324 -4.3108 -4.3049 -4.2970 -4.2930 -0.1096 -0.1091 0.2047 0.2048 0.2246 0.2254 0.7749 0.7762 0.8231 0.8256 0.8781 0.8784 2.2308 2.2310 2.2509 2.2524 2.2691 2.2691 3.6790 3.6790 6.1117 6.1127 6.3236 6.3249 6.3373 6.3386 k = 0.0341 0.0197 0.0557 ( 4021 PWs) bands (ev): -20.3312 -20.3312 -15.3690 -15.3683 -15.3537 -15.3529 -15.3491 -15.3490 -10.0415 -10.0415 -7.4962 -7.4951 -7.4943 -7.4932 -5.3582 -5.3576 -5.3429 -5.3388 -5.3372 -5.3341 -4.3361 -4.3306 -4.3083 -4.3053 -4.2996 -4.2960 -0.0756 -0.0753 0.2097 0.2098 0.2222 0.2227 0.7762 0.7769 0.8237 0.8258 0.8595 0.8596 2.2417 2.2418 2.2595 2.2608 2.2716 2.2716 3.6590 3.6590 6.1024 6.1029 6.3169 6.3176 6.3257 6.3267 k = 0.0256 0.0148 0.0418 ( 4025 PWs) bands (ev): -20.3318 -20.3318 -15.3670 -15.3667 -15.3517 -15.3514 -15.3490 -15.3489 -10.0494 -10.0494 -7.4960 -7.4951 -7.4945 -7.4937 -5.3584 -5.3581 -5.3423 -5.3394 -5.3379 -5.3357 -4.3321 -4.3296 -4.3058 -4.3050 -4.3014 -4.2984 -0.0479 -0.0478 0.2137 0.2137 0.2206 0.2208 0.7754 0.7758 0.8248 0.8264 0.8448 0.8451 2.2495 2.2496 2.2668 2.2678 2.2739 2.2740 3.6431 3.6431 6.0950 6.0952 6.3116 6.3121 6.3167 6.3173 k = 0.0170 0.0098 0.0278 ( 4015 PWs) bands (ev): -20.3322 -20.3322 -15.3658 -15.3658 -15.3502 -15.3501 -15.3489 -15.3488 -10.0550 -10.0550 -7.4957 -7.4952 -7.4948 -7.4942 -5.3586 -5.3585 -5.3415 -5.3397 -5.3386 -5.3371 -4.3298 -4.3291 -4.3042 -4.3039 -4.3025 -4.3004 -0.0274 -0.0274 0.2166 0.2166 0.2196 0.2197 0.7734 0.7735 0.8259 0.8270 0.8347 0.8351 2.2545 2.2545 2.2725 2.2731 2.2758 2.2759 3.6316 3.6316 6.0895 6.0896 6.3079 6.3081 6.3101 6.3106 k = 0.0085 0.0049 0.0139 ( 4015 PWs) bands (ev): -20.3325 -20.3325 -15.3652 -15.3652 -15.3492 -15.3492 -15.3488 -15.3488 -10.0585 -10.0585 -7.4954 -7.4951 -7.4949 -7.4946 -5.3587 -5.3587 -5.3406 -5.3398 -5.3392 -5.3384 -4.3288 -4.3287 -4.3033 -4.3029 -4.3029 -4.3018 -0.0148 -0.0148 0.2183 0.2183 0.2190 0.2191 0.7713 0.7713 0.8269 0.8274 0.8291 0.8293 2.2572 2.2572 2.2762 2.2765 2.2771 2.2772 3.6247 3.6247 6.0862 6.0863 6.3057 6.3058 6.3062 6.3065 k = 0.0000 0.0000 0.0000 ( 4015 PWs) bands (ev): -20.3326 -20.3326 -15.3650 -15.3650 -15.3489 -15.3489 -15.3487 -15.3487 -10.0596 -10.0596 -7.4951 -7.4951 -7.4951 -7.4951 -5.3588 -5.3588 -5.3396 -5.3396 -5.3396 -5.3396 -4.3286 -4.3286 -4.3027 -4.3027 -4.3027 -4.3027 -0.0106 -0.0106 0.2189 0.2189 0.2189 0.2189 0.7704 0.7704 0.8274 0.8274 0.8274 0.8274 2.2581 2.2581 2.2775 2.2775 2.2776 2.2776 3.6224 3.6224 6.0851 6.0851 6.3050 6.3050 6.3050 6.3050 k = 0.0000 0.0000 0.0000 ( 4015 PWs) bands (ev): -20.3326 -20.3326 -15.3650 -15.3650 -15.3489 -15.3489 -15.3487 -15.3487 -10.0596 -10.0596 -7.4951 -7.4951 -7.4951 -7.4951 -5.3588 -5.3588 -5.3396 -5.3396 -5.3396 -5.3396 -4.3286 -4.3286 -4.3027 -4.3027 -4.3027 -4.3027 -0.0106 -0.0106 0.2189 0.2189 0.2189 0.2189 0.7704 0.7704 0.8274 0.8274 0.8274 0.8274 2.2581 2.2581 2.2775 2.2775 2.2776 2.2776 3.6224 3.6224 6.0851 6.0851 6.3050 6.3050 6.3050 6.3050 k = 0.0139 0.0080 0.0057 ( 4015 PWs) bands (ev): -20.3325 -20.3325 -15.3652 -15.3652 -15.3491 -15.3491 -15.3488 -15.3488 -10.0585 -10.0585 -7.4954 -7.4950 -7.4950 -7.4946 -5.3587 -5.3587 -5.3406 -5.3395 -5.3395 -5.3384 -4.3287 -4.3287 -4.3031 -4.3030 -4.3030 -4.3018 -0.0148 -0.0148 0.2186 0.2186 0.2187 0.2187 0.7713 0.7713 0.8270 0.8276 0.8290 0.8290 2.2572 2.2572 2.2762 2.2765 2.2772 2.2772 3.6247 3.6247 6.0862 6.0862 6.3058 6.3058 6.3062 6.3064 k = 0.0278 0.0160 0.0113 ( 4015 PWs) bands (ev): -20.3322 -20.3322 -15.3658 -15.3658 -15.3501 -15.3501 -15.3489 -15.3489 -10.0551 -10.0551 -7.4957 -7.4950 -7.4950 -7.4942 -5.3585 -5.3585 -5.3416 -5.3392 -5.3392 -5.3370 -4.3294 -4.3294 -4.3038 -4.3038 -4.3030 -4.3004 -0.0273 -0.0273 0.2179 0.2179 0.2182 0.2182 0.7736 0.7736 0.8265 0.8278 0.8341 0.8341 2.2545 2.2545 2.2723 2.2729 2.2762 2.2762 3.6316 3.6316 6.0896 6.0896 6.3081 6.3081 6.3100 6.3105 k = 0.0417 0.0241 0.0170 ( 4027 PWs) bands (ev): -20.3318 -20.3318 -15.3669 -15.3669 -15.3515 -15.3515 -15.3490 -15.3490 -10.0494 -10.0494 -7.4960 -7.4948 -7.4948 -7.4937 -5.3583 -5.3583 -5.3424 -5.3387 -5.3387 -5.3356 -4.3308 -4.3308 -4.3049 -4.3049 -4.3023 -4.2985 -0.0476 -0.0476 0.2167 0.2167 0.2173 0.2173 0.7765 0.7765 0.8258 0.8277 0.8430 0.8430 2.2495 2.2495 2.2659 2.2668 2.2750 2.2750 3.6430 3.6430 6.0950 6.0950 6.3120 6.3120 6.3164 6.3171 k = 0.0556 0.0321 0.0227 ( 4021 PWs) bands (ev): -20.3313 -20.3313 -15.3686 -15.3686 -15.3532 -15.3532 -15.3491 -15.3491 -10.0416 -10.0416 -7.4962 -7.4947 -7.4947 -7.4931 -5.3579 -5.3579 -5.3431 -5.3380 -5.3380 -5.3341 -4.3334 -4.3334 -4.3059 -4.3059 -4.3012 -4.2962 -0.0749 -0.0749 0.2151 0.2151 0.2161 0.2161 0.7792 0.7792 0.8250 0.8276 0.8560 0.8560 2.2419 2.2419 2.2571 2.2583 2.2741 2.2741 3.6587 3.6587 6.1026 6.1026 6.3175 6.3175 6.3253 6.3262 k = 0.0694 0.0401 0.0284 ( 4020 PWs) bands (ev): -20.3305 -20.3305 -15.3714 -15.3714 -15.3549 -15.3549 -15.3493 -15.3492 -10.0316 -10.0316 -7.4964 -7.4945 -7.4945 -7.4926 -5.3574 -5.3574 -5.3436 -5.3371 -5.3371 -5.3325 -4.3375 -4.3375 -4.3062 -4.3062 -4.2995 -4.2933 -0.1084 -0.1084 0.2130 0.2130 0.2146 0.2146 0.7813 0.7813 0.8240 0.8272 0.8728 0.8728 2.2317 2.2318 2.2460 2.2475 2.2735 2.2735 3.6785 3.6785 6.1121 6.1121 6.3247 6.3247 6.3367 6.3378 k = 0.0833 0.0481 0.0340 ( 4011 PWs) bands (ev): -20.3296 -20.3296 -15.3753 -15.3753 -15.3564 -15.3564 -15.3494 -15.3494 -10.0195 -10.0195 -7.4965 -7.4942 -7.4942 -7.4920 -5.3567 -5.3567 -5.3439 -5.3361 -5.3361 -5.3308 -4.3434 -4.3434 -4.3057 -4.3057 -4.2974 -4.2901 -0.1471 -0.1471 0.2106 0.2106 0.2128 0.2129 0.7827 0.7827 0.8229 0.8267 0.8928 0.8928 2.2192 2.2192 2.2328 2.2345 2.2731 2.2731 3.7020 3.7020 6.1234 6.1234 6.3335 6.3335 6.3503 6.3517 k = 0.0972 0.0561 0.0397 ( 4020 PWs) bands (ev): -20.3286 -20.3286 -15.3803 -15.3803 -15.3575 -15.3575 -15.3497 -15.3496 -10.0055 -10.0055 -7.4965 -7.4939 -7.4939 -7.4913 -5.3560 -5.3560 -5.3441 -5.3349 -5.3349 -5.3291 -4.3509 -4.3509 -4.3045 -4.3045 -4.2947 -4.2864 -0.1903 -0.1903 0.2078 0.2078 0.2108 0.2108 0.7834 0.7834 0.8216 0.8260 0.9153 0.9153 2.2044 2.2044 2.2174 2.2195 2.2729 2.2729 3.7290 3.7290 6.1363 6.1363 6.3441 6.3441 6.3662 6.3678 k = 0.1111 0.0642 0.0454 ( 4008 PWs) bands (ev): -20.3274 -20.3274 -15.3864 -15.3864 -15.3584 -15.3584 -15.3499 -15.3498 -9.9895 -9.9895 -7.4965 -7.4936 -7.4936 -7.4907 -5.3551 -5.3551 -5.3441 -5.3336 -5.3336 -5.3273 -4.3600 -4.3600 -4.3025 -4.3025 -4.2917 -4.2823 -0.2372 -0.2372 0.2047 0.2047 0.2086 0.2086 0.7837 0.7837 0.8201 0.8250 0.9396 0.9396 2.1876 2.1876 2.2002 2.2025 2.2728 2.2728 3.7591 3.7591 6.1507 6.1507 6.3564 6.3564 6.3842 6.3859 k = 0.1250 0.0722 0.0510 ( 4020 PWs) bands (ev): -20.3261 -20.3261 -15.3934 -15.3934 -15.3591 -15.3591 -15.3501 -15.3500 -9.9718 -9.9718 -7.4965 -7.4932 -7.4932 -7.4901 -5.3542 -5.3542 -5.3440 -5.3322 -5.3322 -5.3255 -4.3705 -4.3705 -4.3000 -4.3000 -4.2881 -4.2779 -0.2870 -0.2870 0.2013 0.2013 0.2062 0.2062 0.7836 0.7836 0.8185 0.8239 0.9653 0.9653 2.1690 2.1690 2.1812 2.1837 2.2728 2.2728 3.7918 3.7918 6.1663 6.1663 6.3705 6.3705 6.4041 6.4059 k = 0.1389 0.0802 0.0567 ( 4029 PWs) bands (ev): -20.3246 -20.3246 -15.4012 -15.4012 -15.3597 -15.3597 -15.3504 -15.3503 -9.9523 -9.9523 -7.4963 -7.4928 -7.4928 -7.4894 -5.3531 -5.3531 -5.3437 -5.3306 -5.3306 -5.3237 -4.3822 -4.3822 -4.2971 -4.2971 -4.2842 -4.2731 -0.3391 -0.3391 0.1977 0.1977 0.2036 0.2037 0.7831 0.7831 0.8166 0.8225 0.9919 0.9919 2.1488 2.1488 2.1607 2.1634 2.2729 2.2729 3.8268 3.8268 6.1830 6.1831 6.3864 6.3864 6.4256 6.4277 k = 0.1528 0.0882 0.0624 ( 4023 PWs) bands (ev): -20.3231 -20.3231 -15.4097 -15.4097 -15.3603 -15.3603 -15.3507 -15.3506 -9.9313 -9.9313 -7.4961 -7.4924 -7.4924 -7.4887 -5.3519 -5.3519 -5.3432 -5.3290 -5.3290 -5.3219 -4.3950 -4.3950 -4.2938 -4.2938 -4.2799 -4.2680 -0.3929 -0.3929 0.1939 0.1939 0.2010 0.2011 0.7823 0.7823 0.8144 0.8208 1.0192 1.0192 2.1272 2.1272 2.1388 2.1417 2.2730 2.2730 3.8636 3.8636 6.2007 6.2007 6.4042 6.4042 6.4488 6.4509 k = 0.1667 0.0962 0.0680 ( 4023 PWs) bands (ev): -20.3214 -20.3214 -15.4187 -15.4187 -15.3608 -15.3608 -15.3510 -15.3509 -9.9090 -9.9090 -7.4959 -7.4919 -7.4919 -7.4881 -5.3506 -5.3506 -5.3426 -5.3273 -5.3273 -5.3201 -4.4088 -4.4088 -4.2901 -4.2901 -4.2752 -4.2627 -0.4480 -0.4480 0.1900 0.1900 0.1983 0.1984 0.7812 0.7812 0.8120 0.8188 1.0468 1.0469 2.1044 2.1044 2.1157 2.1189 2.2732 2.2732 3.9019 3.9019 6.2190 6.2190 6.4236 6.4236 6.4733 6.4755 k = 0.1806 0.1042 0.0737 ( 4017 PWs) bands (ev): -20.3197 -20.3197 -15.4283 -15.4283 -15.3612 -15.3612 -15.3514 -15.3512 -9.8854 -9.8854 -7.4956 -7.4914 -7.4914 -7.4874 -5.3492 -5.3492 -5.3418 -5.3255 -5.3255 -5.3183 -4.4235 -4.4235 -4.2862 -4.2862 -4.2701 -4.2571 -0.5039 -0.5039 0.1861 0.1861 0.1957 0.1958 0.7798 0.7798 0.8094 0.8165 1.0747 1.0747 2.0807 2.0807 2.0917 2.0950 2.2733 2.2733 3.9413 3.9413 6.2379 6.2379 6.4448 6.4448 6.4990 6.5013 k = 0.1944 0.1123 0.0794 ( 4020 PWs) bands (ev): -20.3179 -20.3179 -15.4382 -15.4382 -15.3617 -15.3617 -15.3517 -15.3516 -9.8607 -9.8607 -7.4953 -7.4909 -7.4909 -7.4868 -5.3477 -5.3477 -5.3409 -5.3238 -5.3238 -5.3166 -4.4390 -4.4390 -4.2820 -4.2820 -4.2648 -4.2513 -0.5601 -0.5601 0.1821 0.1821 0.1930 0.1932 0.7781 0.7781 0.8064 0.8139 1.1026 1.1026 2.0561 2.0561 2.0670 2.0704 2.2736 2.2736 3.9812 3.9812 6.2573 6.2573 6.4675 6.4675 6.5256 6.5279 k = 0.2083 0.1203 0.0851 ( 4020 PWs) bands (ev): -20.3160 -20.3160 -15.4484 -15.4484 -15.3621 -15.3621 -15.3521 -15.3519 -9.8351 -9.8351 -7.4949 -7.4903 -7.4903 -7.4861 -5.3462 -5.3462 -5.3399 -5.3220 -5.3220 -5.3149 -4.4552 -4.4552 -4.2776 -4.2776 -4.2593 -4.2454 -0.6163 -0.6163 0.1782 0.1782 0.1905 0.1907 0.7761 0.7761 0.8032 0.8110 1.1303 1.1303 2.0311 2.0311 2.0417 2.0453 2.2738 2.2738 4.0215 4.0215 6.2771 6.2771 6.4915 6.4915 6.5529 6.5553 k = 0.2222 0.1283 0.0907 ( 4020 PWs) bands (ev): -20.3141 -20.3141 -15.4588 -15.4588 -15.3626 -15.3626 -15.3524 -15.3523 -9.8088 -9.8088 -7.4945 -7.4898 -7.4898 -7.4855 -5.3446 -5.3446 -5.3387 -5.3201 -5.3201 -5.3133 -4.4719 -4.4719 -4.2730 -4.2730 -4.2535 -4.2394 -0.6720 -0.6720 0.1744 0.1744 0.1881 0.1884 0.7738 0.7738 0.7996 0.8077 1.1578 1.1578 2.0056 2.0056 2.0161 2.0198 2.2740 2.2740 4.0616 4.0616 6.2972 6.2972 6.5167 6.5168 6.5808 6.5832 k = 0.2361 0.1363 0.0964 ( 4020 PWs) bands (ev): -20.3121 -20.3121 -15.4694 -15.4694 -15.3630 -15.3630 -15.3528 -15.3527 -9.7819 -9.7819 -7.4940 -7.4892 -7.4892 -7.4850 -5.3429 -5.3429 -5.3375 -5.3183 -5.3183 -5.3118 -4.4890 -4.4890 -4.2684 -4.2684 -4.2476 -4.2333 -0.7270 -0.7270 0.1707 0.1707 0.1859 0.1862 0.7711 0.7711 0.7958 0.8040 1.1848 1.1849 1.9801 1.9801 1.9904 1.9941 2.2743 2.2743 4.1014 4.1014 6.3176 6.3176 6.5429 6.5429 6.6090 6.6114 k = 0.2500 0.1443 0.1021 ( 4032 PWs) bands (ev): -20.3101 -20.3101 -15.4800 -15.4800 -15.3634 -15.3634 -15.3532 -15.3530 -9.7548 -9.7548 -7.4935 -7.4887 -7.4887 -7.4844 -5.3411 -5.3411 -5.3361 -5.3166 -5.3166 -5.3103 -4.5065 -4.5065 -4.2636 -4.2636 -4.2415 -4.2272 -0.7810 -0.7809 0.1672 0.1672 0.1839 0.1843 0.7682 0.7682 0.7916 0.8000 1.2114 1.2114 1.9546 1.9546 1.9648 1.9686 2.2745 2.2745 4.1405 4.1405 6.3382 6.3382 6.5697 6.5698 6.6373 6.6397 k = 0.2639 0.1524 0.1077 ( 4038 PWs) bands (ev): -20.3081 -20.3081 -15.4905 -15.4905 -15.3638 -15.3638 -15.3536 -15.3534 -9.7274 -9.7274 -7.4929 -7.4881 -7.4881 -7.4839 -5.3394 -5.3394 -5.3346 -5.3149 -5.3149 -5.3090 -4.5241 -4.5241 -4.2588 -4.2588 -4.2354 -4.2212 -0.8335 -0.8335 0.1639 0.1639 0.1821 0.1826 0.7650 0.7650 0.7871 0.7957 1.2374 1.2374 1.9295 1.9295 1.9395 1.9433 2.2748 2.2748 4.1785 4.1785 6.3590 6.3590 6.5970 6.5970 6.6655 6.6678 k = 0.2778 0.1604 0.1134 ( 4038 PWs) bands (ev): -20.3062 -20.3062 -15.5009 -15.5009 -15.3642 -15.3642 -15.3539 -15.3538 -9.7002 -9.7002 -7.4923 -7.4875 -7.4875 -7.4834 -5.3376 -5.3376 -5.3330 -5.3132 -5.3132 -5.3077 -4.5418 -4.5418 -4.2540 -4.2540 -4.2292 -4.2152 -0.8845 -0.8845 0.1608 0.1608 0.1806 0.1811 0.7615 0.7615 0.7824 0.7910 1.2626 1.2626 1.9047 1.9047 1.9147 1.9185 2.2750 2.2750 4.2154 4.2154 6.3799 6.3799 6.6244 6.6245 6.6934 6.6957 k = 0.2917 0.1684 0.1191 ( 4050 PWs) bands (ev): -20.3042 -20.3042 -15.5112 -15.5112 -15.3646 -15.3646 -15.3543 -15.3541 -9.6732 -9.6732 -7.4917 -7.4870 -7.4870 -7.4830 -5.3358 -5.3358 -5.3313 -5.3116 -5.3116 -5.3066 -4.5594 -4.5594 -4.2492 -4.2492 -4.2230 -4.2094 -0.9336 -0.9336 0.1580 0.1580 0.1793 0.1799 0.7577 0.7577 0.7774 0.7859 1.2870 1.2870 1.8807 1.8807 1.8906 1.8944 2.2753 2.2753 4.2508 4.2508 6.4009 6.4009 6.6517 6.6518 6.7208 6.7230 k = 0.3056 0.1764 0.1247 ( 4050 PWs) bands (ev): -20.3023 -20.3023 -15.5211 -15.5211 -15.3650 -15.3650 -15.3546 -15.3545 -9.6467 -9.6467 -7.4911 -7.4864 -7.4864 -7.4826 -5.3340 -5.3340 -5.3296 -5.3101 -5.3101 -5.3056 -4.5768 -4.5768 -4.2445 -4.2445 -4.2170 -4.2037 -0.9806 -0.9806 0.1555 0.1555 0.1784 0.1791 0.7536 0.7536 0.7722 0.7806 1.3104 1.3104 1.8575 1.8575 1.8673 1.8711 2.2756 2.2756 4.2846 4.2846 6.4219 6.4219 6.6787 6.6787 6.7474 6.7495 k = 0.3194 0.1844 0.1304 ( 4053 PWs) bands (ev): -20.3005 -20.3005 -15.5307 -15.5307 -15.3653 -15.3653 -15.3550 -15.3548 -9.6208 -9.6208 -7.4905 -7.4859 -7.4859 -7.4823 -5.3322 -5.3322 -5.3279 -5.3086 -5.3086 -5.3047 -4.5938 -4.5938 -4.2399 -4.2399 -4.2110 -4.1982 -1.0252 -1.0252 0.1533 0.1533 0.1777 0.1785 0.7494 0.7494 0.7668 0.7750 1.3327 1.3327 1.8352 1.8352 1.8451 1.8487 2.2758 2.2758 4.3166 4.3166 6.4427 6.4427 6.7050 6.7050 6.7732 6.7752 k = 0.3333 0.1925 0.1361 ( 4056 PWs) bands (ev): -20.2987 -20.2987 -15.5399 -15.5399 -15.3657 -15.3657 -15.3553 -15.3552 -9.5959 -9.5959 -7.4898 -7.4854 -7.4854 -7.4820 -5.3304 -5.3304 -5.3261 -5.3073 -5.3073 -5.3040 -4.6103 -4.6103 -4.2355 -4.2355 -4.2052 -4.1930 -1.0673 -1.0673 0.1513 0.1513 0.1773 0.1781 0.7451 0.7451 0.7613 0.7693 1.3539 1.3539 1.8141 1.8141 1.8240 1.8275 2.2760 2.2760 4.3466 4.3466 6.4632 6.4633 6.7304 6.7304 6.7979 6.7998 k = 0.3472 0.2005 0.1418 ( 4053 PWs) bands (ev): -20.2970 -20.2970 -15.5486 -15.5486 -15.3660 -15.3660 -15.3556 -15.3555 -9.5721 -9.5721 -7.4892 -7.4849 -7.4849 -7.4818 -5.3288 -5.3288 -5.3243 -5.3061 -5.3061 -5.3034 -4.6262 -4.6262 -4.2312 -4.2312 -4.1996 -4.1881 -1.1068 -1.1068 0.1497 0.1497 0.1772 0.1780 0.7406 0.7406 0.7558 0.7634 1.3738 1.3738 1.7943 1.7943 1.8042 1.8076 2.2763 2.2763 4.3746 4.3746 6.4834 6.4834 6.7546 6.7546 6.8213 6.8231 k = 0.3611 0.2085 0.1474 ( 4050 PWs) bands (ev): -20.2954 -20.2954 -15.5568 -15.5568 -15.3663 -15.3663 -15.3559 -15.3558 -9.5495 -9.5495 -7.4885 -7.4844 -7.4844 -7.4816 -5.3271 -5.3271 -5.3225 -5.3049 -5.3049 -5.3030 -4.6413 -4.6413 -4.2272 -4.2272 -4.1942 -4.1835 -1.1433 -1.1433 0.1484 0.1484 0.1774 0.1782 0.7362 0.7362 0.7503 0.7575 1.3923 1.3923 1.7758 1.7758 1.7859 1.7890 2.2765 2.2765 4.4004 4.4004 6.5031 6.5031 6.7775 6.7775 6.8433 6.8450 k = 0.3750 0.2165 0.1531 ( 4050 PWs) bands (ev): -20.2940 -20.2940 -15.5643 -15.5643 -15.3666 -15.3666 -15.3562 -15.3561 -9.5285 -9.5285 -7.4879 -7.4840 -7.4840 -7.4815 -5.3256 -5.3256 -5.3206 -5.3039 -5.3039 -5.3027 -4.6554 -4.6554 -4.2235 -4.2235 -4.1892 -4.1793 -1.1768 -1.1768 0.1473 0.1473 0.1777 0.1785 0.7318 0.7318 0.7449 0.7517 1.4094 1.4094 1.7588 1.7588 1.7690 1.7720 2.2767 2.2767 4.4239 4.4239 6.5219 6.5219 6.7988 6.7988 6.8637 6.8653 k = 0.3889 0.2245 0.1588 ( 4050 PWs) bands (ev): -20.2926 -20.2926 -15.5712 -15.5712 -15.3668 -15.3668 -15.3564 -15.3563 -9.5091 -9.5091 -7.4872 -7.4836 -7.4836 -7.4814 -5.3242 -5.3242 -5.3189 -5.3030 -5.3030 -5.3025 -4.6685 -4.6685 -4.2200 -4.2200 -4.1845 -4.1755 -1.2071 -1.2071 0.1464 0.1464 0.1782 0.1790 0.7275 0.7275 0.7397 0.7460 1.4249 1.4249 1.7434 1.7434 1.7538 1.7565 2.2769 2.2769 4.4451 4.4451 6.5398 6.5398 6.8183 6.8183 6.8824 6.8838 k = 0.4028 0.2325 0.1644 ( 4074 PWs) bands (ev): -20.2914 -20.2914 -15.5774 -15.5774 -15.3671 -15.3671 -15.3566 -15.3566 -9.4915 -9.4915 -7.4866 -7.4832 -7.4832 -7.4814 -5.3229 -5.3229 -5.3171 -5.3026 -5.3022 -5.3022 -4.6804 -4.6804 -4.2169 -4.2169 -4.1802 -4.1721 -1.2342 -1.2342 0.1458 0.1458 0.1789 0.1796 0.7235 0.7235 0.7349 0.7405 1.4388 1.4388 1.7297 1.7297 1.7402 1.7426 2.2770 2.2770 4.4639 4.4639 6.5565 6.5565 6.8358 6.8358 6.8992 6.9004 k = 0.4167 0.2406 0.1701 ( 4059 PWs) bands (ev): -20.2903 -20.2903 -15.5829 -15.5829 -15.3673 -15.3673 -15.3568 -15.3568 -9.4760 -9.4760 -7.4860 -7.4829 -7.4829 -7.4815 -5.3217 -5.3217 -5.3154 -5.3027 -5.3015 -5.3015 -4.6909 -4.6909 -4.2141 -4.2141 -4.1762 -4.1693 -1.2579 -1.2579 0.1453 0.1453 0.1796 0.1803 0.7197 0.7197 0.7305 0.7354 1.4510 1.4510 1.7177 1.7177 1.7284 1.7305 2.2772 2.2772 4.4804 4.4804 6.5718 6.5718 6.8513 6.8513 6.9141 6.9151 k = 0.4306 0.2486 0.1758 ( 4050 PWs) bands (ev): -20.2893 -20.2893 -15.5876 -15.5876 -15.3674 -15.3674 -15.3570 -15.3569 -9.4626 -9.4626 -7.4854 -7.4826 -7.4826 -7.4816 -5.3207 -5.3207 -5.3138 -5.3031 -5.3010 -5.3010 -4.7000 -4.7000 -4.2117 -4.2117 -4.1728 -4.1669 -1.2780 -1.2780 0.1450 0.1450 0.1803 0.1810 0.7164 0.7164 0.7266 0.7309 1.4614 1.4614 1.7074 1.7074 1.7183 1.7201 2.2773 2.2773 4.4943 4.4943 6.5853 6.5853 6.8645 6.8645 6.9269 6.9277 k = 0.4444 0.2566 0.1814 ( 4050 PWs) bands (ev): -20.2886 -20.2886 -15.5915 -15.5915 -15.3676 -15.3676 -15.3571 -15.3571 -9.4514 -9.4514 -7.4848 -7.4824 -7.4824 -7.4817 -5.3198 -5.3198 -5.3122 -5.3035 -5.3005 -5.3005 -4.7076 -4.7076 -4.2097 -4.2097 -4.1698 -4.1650 -1.2946 -1.2946 0.1448 0.1448 0.1810 0.1816 0.7136 0.7136 0.7234 0.7268 1.4700 1.4700 1.6990 1.6990 1.7101 1.7115 2.2774 2.2774 4.5057 4.5057 6.5969 6.5969 6.8754 6.8754 6.9374 6.9381 k = 0.4583 0.2646 0.1871 ( 4044 PWs) bands (ev): -20.2880 -20.2880 -15.5945 -15.5945 -15.3677 -15.3677 -15.3572 -15.3572 -9.4426 -9.4426 -7.4843 -7.4822 -7.4822 -7.4819 -5.3192 -5.3192 -5.3107 -5.3042 -5.3002 -5.3002 -4.7136 -4.7136 -4.2081 -4.2081 -4.1673 -4.1637 -1.3076 -1.3076 0.1447 0.1447 0.1817 0.1821 0.7113 0.7113 0.7208 0.7235 1.4768 1.4768 1.6924 1.6924 1.7037 1.7048 2.2775 2.2775 4.5146 4.5146 6.6063 6.6063 6.8838 6.8838 6.9458 6.9463 k = 0.4722 0.2726 0.1928 ( 4053 PWs) bands (ev): -20.2875 -20.2875 -15.5967 -15.5967 -15.3678 -15.3678 -15.3573 -15.3573 -9.4363 -9.4363 -7.4838 -7.4822 -7.4820 -7.4820 -5.3187 -5.3187 -5.3093 -5.3049 -5.2999 -5.2999 -4.7180 -4.7180 -4.2070 -4.2070 -4.1653 -4.1629 -1.3169 -1.3169 0.1446 0.1446 0.1822 0.1824 0.7096 0.7096 0.7191 0.7209 1.4816 1.4816 1.6877 1.6877 1.6992 1.6999 2.2776 2.2776 4.5210 4.5210 6.6131 6.6131 6.8899 6.8899 6.9518 6.9521 k = 0.4861 0.2807 0.1985 ( 4044 PWs) bands (ev): -20.2872 -20.2872 -15.5980 -15.5980 -15.3678 -15.3678 -15.3573 -15.3573 -9.4325 -9.4325 -7.4833 -7.4825 -7.4820 -7.4820 -5.3184 -5.3184 -5.3081 -5.3059 -5.2998 -5.2998 -4.7206 -4.7206 -4.2063 -4.2063 -4.1639 -4.1627 -1.3225 -1.3225 0.1446 0.1446 0.1825 0.1827 0.7086 0.7086 0.7183 0.7192 1.4845 1.4845 1.6848 1.6848 1.6965 1.6969 2.2776 2.2776 4.5248 4.5248 6.6173 6.6173 6.8936 6.8936 6.9555 6.9556 k = 0.5000 0.2887 0.2041 ( 4044 PWs) bands (ev): -20.2872 -20.2872 -15.5984 -15.5984 -15.3678 -15.3678 -15.3574 -15.3574 -9.4312 -9.4312 -7.4829 -7.4829 -7.4819 -7.4819 -5.3183 -5.3183 -5.3069 -5.3069 -5.2997 -5.2997 -4.7215 -4.7215 -4.2061 -4.2061 -4.1630 -4.1630 -1.3244 -1.3244 0.1446 0.1446 0.1827 0.1827 0.7082 0.7082 0.7183 0.7183 1.4855 1.4855 1.6839 1.6839 1.6958 1.6958 2.2776 2.2776 4.5261 4.5261 6.6187 6.6187 6.8948 6.8948 6.9567 6.9567 k = 0.5000 0.2887 0.2041 ( 4044 PWs) bands (ev): -20.2872 -20.2872 -15.5984 -15.5984 -15.3678 -15.3678 -15.3574 -15.3574 -9.4312 -9.4312 -7.4829 -7.4829 -7.4819 -7.4819 -5.3183 -5.3183 -5.3069 -5.3069 -5.2997 -5.2997 -4.7215 -4.7215 -4.2061 -4.2061 -4.1630 -4.1630 -1.3244 -1.3244 0.1446 0.1446 0.1827 0.1827 0.7082 0.7082 0.7183 0.7183 1.4855 1.4855 1.6839 1.6839 1.6958 1.6958 2.2776 2.2776 4.5261 4.5261 6.6187 6.6187 6.8948 6.8948 6.9567 6.9567 k = 0.5048 0.2748 0.2120 ( 4054 PWs) bands (ev): -20.2871 -20.2871 -15.5990 -15.5982 -15.3683 -15.3674 -15.3574 -15.3574 -9.4306 -9.4305 -7.4829 -7.4829 -7.4820 -7.4818 -5.3196 -5.3172 -5.3069 -5.3069 -5.2997 -5.2996 -4.7258 -4.7188 -4.2080 -4.2033 -4.1626 -4.1626 -1.3248 -1.3247 0.1434 0.1447 0.1821 0.1821 0.7085 0.7086 0.7186 0.7186 1.4865 1.4867 1.6826 1.6831 1.6948 1.6948 2.2766 2.2766 4.5286 4.5287 6.6185 6.6198 6.8921 6.8978 6.9569 6.9569 k = 0.5096 0.2609 0.2198 ( 4060 PWs) bands (ev): -20.2870 -20.2870 -15.5998 -15.5983 -15.3688 -15.3671 -15.3575 -15.3575 -9.4289 -9.4285 -7.4830 -7.4830 -7.4819 -7.4816 -5.3213 -5.3164 -5.3069 -5.3068 -5.2996 -5.2994 -4.7316 -4.7178 -4.2091 -4.1999 -4.1613 -4.1612 -1.3258 -1.3257 0.1412 0.1438 0.1803 0.1803 0.7093 0.7096 0.7197 0.7198 1.4896 1.4901 1.6786 1.6797 1.6924 1.6927 2.2734 2.2734 4.5359 4.5361 6.6193 6.6219 6.8897 6.9013 6.9573 6.9577 k = 0.5144 0.2470 0.2277 ( 4055 PWs) bands (ev): -20.2868 -20.2868 -15.6010 -15.5987 -15.3694 -15.3668 -15.3577 -15.3576 -9.4260 -9.4254 -7.4832 -7.4831 -7.4818 -7.4813 -5.3231 -5.3160 -5.3070 -5.3066 -5.2994 -5.2991 -4.7389 -4.7185 -4.2092 -4.1960 -4.1593 -4.1589 -1.3276 -1.3274 0.1380 0.1419 0.1774 0.1775 0.7102 0.7107 0.7219 0.7221 1.4949 1.4955 1.6708 1.6727 1.6898 1.6906 2.2682 2.2682 4.5481 4.5484 6.6207 6.6248 6.8874 6.9052 6.9580 6.9594 k = 0.5192 0.2332 0.2355 ( 4055 PWs) bands (ev): -20.2865 -20.2865 -15.6024 -15.5994 -15.3701 -15.3666 -15.3579 -15.3578 -9.4218 -9.4211 -7.4833 -7.4831 -7.4817 -7.4810 -5.3251 -5.3161 -5.3071 -5.3063 -5.2991 -5.2987 -4.7475 -4.7208 -4.2084 -4.1916 -4.1565 -4.1556 -1.3300 -1.3297 0.1338 0.1390 0.1735 0.1737 0.7109 0.7115 0.7255 0.7257 1.5022 1.5030 1.6595 1.6619 1.6875 1.6887 2.2611 2.2611 4.5648 4.5652 6.6228 6.6285 6.8852 6.9093 6.9592 6.9623 k = 0.5240 0.2193 0.2434 ( 4053 PWs) bands (ev): -20.2862 -20.2862 -15.6041 -15.6003 -15.3708 -15.3664 -15.3582 -15.3580 -9.4166 -9.4157 -7.4835 -7.4832 -7.4816 -7.4806 -5.3273 -5.3166 -5.3072 -5.3057 -5.2988 -5.2982 -4.7573 -4.7246 -4.2067 -4.1869 -4.1531 -4.1514 -1.3330 -1.3327 0.1286 0.1352 0.1687 0.1690 0.7109 0.7118 0.7304 0.7307 1.5115 1.5123 1.6452 1.6481 1.6852 1.6867 2.2520 2.2521 4.5857 4.5862 6.6251 6.6326 6.8831 6.9133 6.9615 6.9665 k = 0.5288 0.2054 0.2512 ( 4043 PWs) bands (ev): -20.2858 -20.2857 -15.6061 -15.6016 -15.3716 -15.3663 -15.3586 -15.3583 -9.4103 -9.4092 -7.4837 -7.4832 -7.4815 -7.4802 -5.3297 -5.3176 -5.3073 -5.3050 -5.2983 -5.2977 -4.7680 -4.7299 -4.2041 -4.1820 -4.1490 -4.1462 -1.3366 -1.3363 0.1227 0.1306 0.1630 0.1636 0.7102 0.7112 0.7366 0.7370 1.5225 1.5233 1.6288 1.6320 1.6827 1.6844 2.2413 2.2413 4.6104 4.6109 6.6273 6.6371 6.8814 6.9170 6.9652 6.9722 k = 0.5337 0.1915 0.2591 ( 4041 PWs) bands (ev): -20.2853 -20.2853 -15.6083 -15.6032 -15.3724 -15.3662 -15.3590 -15.3586 -9.4029 -9.4017 -7.4839 -7.4832 -7.4814 -7.4797 -5.3323 -5.3188 -5.3074 -5.3042 -5.2978 -5.2972 -4.7796 -4.7365 -4.2007 -4.1770 -4.1444 -4.1403 -1.3407 -1.3404 0.1160 0.1252 0.1568 0.1576 0.7085 0.7097 0.7439 0.7443 1.5350 1.5356 1.6112 1.6145 1.6798 1.6818 2.2288 2.2289 4.6384 4.6390 6.6291 6.6413 6.8802 6.9201 6.9708 6.9793 k = 0.5385 0.1776 0.2669 ( 4040 PWs) bands (ev): -20.2847 -20.2847 -15.6108 -15.6051 -15.3732 -15.3662 -15.3595 -15.3589 -9.3947 -9.3933 -7.4841 -7.4832 -7.4813 -7.4792 -5.3350 -5.3204 -5.3075 -5.3034 -5.2973 -5.2967 -4.7919 -4.7442 -4.1966 -4.1718 -4.1393 -4.1338 -1.3454 -1.3450 0.1087 0.1191 0.1500 0.1512 0.7058 0.7070 0.7521 0.7525 1.5482 1.5484 1.5938 1.5967 1.6765 1.6788 2.2150 2.2151 4.6693 4.6699 6.6301 6.6451 6.8800 6.9231 6.9784 6.9878 k = 0.5433 0.1638 0.2748 ( 4035 PWs) bands (ev): -20.2841 -20.2841 -15.6134 -15.6072 -15.3740 -15.3662 -15.3600 -15.3592 -9.3856 -9.3841 -7.4843 -7.4832 -7.4811 -7.4787 -5.3380 -5.3222 -5.3075 -5.3025 -5.2967 -5.2961 -4.8047 -4.7529 -4.1919 -4.1665 -4.1337 -4.1267 -1.3505 -1.3501 0.1007 0.1124 0.1430 0.1444 0.7017 0.7030 0.7611 0.7615 1.5555 1.5591 1.5827 1.5829 1.6727 1.6752 2.1999 2.2001 4.7024 4.7031 6.6297 6.6478 6.8812 6.9264 6.9876 6.9975 k = 0.5481 0.1499 0.2826 ( 4034 PWs) bands (ev): -20.2835 -20.2835 -15.6163 -15.6095 -15.3748 -15.3663 -15.3605 -15.3596 -9.3757 -9.3741 -7.4845 -7.4832 -7.4809 -7.4781 -5.3412 -5.3243 -5.3075 -5.3016 -5.2962 -5.2954 -4.8179 -4.7624 -4.1866 -4.1609 -4.1277 -4.1193 -1.3559 -1.3556 0.0923 0.1050 0.1359 0.1375 0.6961 0.6975 0.7707 0.7710 1.5458 1.5520 1.5880 1.5905 1.6683 1.6712 2.1838 2.1841 4.7374 4.7381 6.6277 6.6491 6.8841 6.9306 6.9983 7.0083 k = 0.5529 0.1360 0.2905 ( 4034 PWs) bands (ev): -20.2828 -20.2828 -15.6193 -15.6120 -15.3757 -15.3663 -15.3611 -15.3599 -9.3652 -9.3634 -7.4847 -7.4832 -7.4807 -7.4775 -5.3445 -5.3267 -5.3075 -5.3007 -5.2956 -5.2948 -4.8312 -4.7724 -4.1809 -4.1552 -4.1215 -4.1117 -1.3617 -1.3614 0.0834 0.0970 0.1288 0.1307 0.6887 0.6901 0.7807 0.7810 1.5299 1.5362 1.6041 1.6062 1.6633 1.6665 2.1670 2.1673 4.7737 4.7744 6.6239 6.6486 6.8887 6.9363 7.0101 7.0199 k = 0.5577 0.1221 0.2983 ( 4033 PWs) bands (ev): -20.2821 -20.2821 -15.6224 -15.6148 -15.3765 -15.3664 -15.3617 -15.3603 -9.3542 -9.3523 -7.4850 -7.4833 -7.4804 -7.4769 -5.3481 -5.3293 -5.3075 -5.2999 -5.2949 -5.2941 -4.8445 -4.7829 -4.1749 -4.1494 -4.1150 -4.1040 -1.3677 -1.3674 0.0742 0.0885 0.1220 0.1239 0.6795 0.6809 0.7910 0.7913 1.5143 1.5206 1.6222 1.6240 1.6577 1.6613 2.1496 2.1500 4.8108 4.8116 6.6181 6.6460 6.8952 6.9436 7.0227 7.0322 k = 0.5625 0.1083 0.3062 ( 4040 PWs) bands (ev): -20.2813 -20.2813 -15.6256 -15.6176 -15.3772 -15.3666 -15.3622 -15.3606 -9.3428 -9.3408 -7.4852 -7.4833 -7.4802 -7.4763 -5.3518 -5.3321 -5.3074 -5.2991 -5.2943 -5.2934 -4.8577 -4.7937 -4.1687 -4.1434 -4.1085 -4.0963 -1.3739 -1.3736 0.0646 0.0795 0.1156 0.1175 0.6683 0.6697 0.8016 0.8018 1.5005 1.5068 1.6409 1.6420 1.6517 1.6561 2.1319 2.1324 4.8481 4.8490 6.6104 6.6412 6.9034 6.9528 7.0358 7.0451 k = 0.5673 0.0944 0.3140 ( 4042 PWs) bands (ev): -20.2806 -20.2806 -15.6289 -15.6206 -15.3779 -15.3667 -15.3628 -15.3610 -9.3312 -9.3290 -7.4855 -7.4834 -7.4798 -7.4757 -5.3557 -5.3351 -5.3073 -5.2983 -5.2937 -5.2927 -4.8707 -4.8045 -4.1623 -4.1373 -4.1018 -4.0888 -1.3801 -1.3799 0.0547 0.0700 0.1097 0.1114 0.6552 0.6565 0.8122 0.8124 1.4890 1.4954 1.6438 1.6469 1.6612 1.6636 2.1141 2.1148 4.8854 4.8864 6.6011 6.6343 6.9129 6.9638 7.0493 7.0582 k = 0.5721 0.0805 0.3219 ( 4038 PWs) bands (ev): -20.2798 -20.2798 -15.6322 -15.6237 -15.3786 -15.3669 -15.3634 -15.3613 -9.3194 -9.3171 -7.4857 -7.4835 -7.4795 -7.4751 -5.3597 -5.3383 -5.3072 -5.2975 -5.2930 -5.2920 -4.8832 -4.8153 -4.1558 -4.1311 -4.0952 -4.0814 -1.3864 -1.3862 0.0446 0.0601 0.1043 0.1058 0.6403 0.6415 0.8226 0.8228 1.4802 1.4867 1.6362 1.6401 1.6807 1.6824 2.0966 2.0975 4.9220 4.9232 6.5902 6.6255 6.9236 6.9762 7.0629 7.0715 k = 0.5769 0.0666 0.3297 ( 4046 PWs) bands (ev): -20.2791 -20.2790 -15.6355 -15.6268 -15.3792 -15.3671 -15.3639 -15.3616 -9.3076 -9.3053 -7.4860 -7.4836 -7.4791 -7.4744 -5.3638 -5.3417 -5.3070 -5.2968 -5.2924 -5.2912 -4.8951 -4.8259 -4.1493 -4.1249 -4.0886 -4.0744 -1.3925 -1.3923 0.0342 0.0499 0.0997 0.1008 0.6238 0.6249 0.8329 0.8330 1.4744 1.4808 1.6277 1.6320 1.7002 1.7017 2.0796 2.0806 4.9577 4.9590 6.5781 6.6151 6.9350 6.9897 7.0765 7.0847 k = 0.5817 0.0527 0.3376 ( 4040 PWs) bands (ev): -20.2783 -20.2783 -15.6387 -15.6299 -15.3798 -15.3674 -15.3643 -15.3619 -9.2960 -9.2936 -7.4862 -7.4838 -7.4788 -7.4738 -5.3679 -5.3453 -5.3068 -5.2961 -5.2917 -5.2905 -4.9064 -4.8361 -4.1429 -4.1188 -4.0822 -4.0677 -1.3984 -1.3983 0.0236 0.0393 0.0957 0.0964 0.6060 0.6070 0.8427 0.8428 1.4715 1.4779 1.6185 1.6231 1.7195 1.7207 2.0633 2.0644 4.9921 4.9936 6.5651 6.6032 6.9469 7.0039 7.0898 7.0977 k = 0.5865 0.0389 0.3454 ( 4048 PWs) bands (ev): -20.2776 -20.2776 -15.6419 -15.6330 -15.3802 -15.3676 -15.3648 -15.3623 -9.2847 -9.2823 -7.4864 -7.4840 -7.4784 -7.4732 -5.3721 -5.3490 -5.3066 -5.2955 -5.2910 -5.2897 -4.9170 -4.8459 -4.1367 -4.1128 -4.0761 -4.0614 -1.4040 -1.4040 0.0128 0.0284 0.0925 0.0929 0.5873 0.5881 0.8519 0.8520 1.4714 1.4778 1.6087 1.6136 1.7383 1.7392 2.0479 2.0491 5.0247 5.0265 6.5513 6.5902 6.9587 7.0184 7.1026 7.1104 k = 0.5913 0.0250 0.3533 ( 4048 PWs) bands (ev): -20.2769 -20.2769 -15.6449 -15.6359 -15.3806 -15.3679 -15.3651 -15.3626 -9.2739 -9.2714 -7.4867 -7.4842 -7.4779 -7.4726 -5.3763 -5.3529 -5.3063 -5.2949 -5.2904 -5.2889 -4.9266 -4.8551 -4.1306 -4.1069 -4.0702 -4.0555 -1.4092 -1.4092 0.0018 0.0172 0.0901 0.0902 0.5680 0.5686 0.8604 0.8605 1.4742 1.4806 1.5985 1.6036 1.7563 1.7570 2.0335 2.0348 5.0554 5.0574 6.5371 6.5764 6.9703 7.0327 7.1149 7.1225 k = 0.5962 0.0111 0.3611 ( 4054 PWs) bands (ev): -20.2762 -20.2762 -15.6477 -15.6388 -15.3809 -15.3682 -15.3654 -15.3628 -9.2637 -9.2612 -7.4869 -7.4844 -7.4775 -7.4720 -5.3805 -5.3567 -5.3060 -5.2944 -5.2897 -5.2881 -4.9353 -4.8636 -4.1249 -4.1012 -4.0646 -4.0501 -1.4140 -1.4139 -0.0094 0.0059 0.0883 0.0888 0.5485 0.5489 0.8680 0.8681 1.4796 1.4859 1.5881 1.5934 1.7734 1.7739 2.0202 2.0216 5.0838 5.0860 6.5227 6.5621 6.9814 7.0466 7.1263 7.1339 k = 0.6010-0.0028 0.3690 ( 4056 PWs) bands (ev): -20.2756 -20.2756 -15.6503 -15.6414 -15.3812 -15.3685 -15.3656 -15.3631 -9.2543 -9.2517 -7.4871 -7.4846 -7.4771 -7.4715 -5.3845 -5.3606 -5.3057 -5.2940 -5.2891 -5.2874 -4.9430 -4.8714 -4.1194 -4.0958 -4.0595 -4.0453 -1.4182 -1.4180 -0.0207 -0.0056 0.0875 0.0883 0.5293 0.5295 0.8744 0.8745 1.4873 1.4935 1.5777 1.5831 1.7894 1.7898 2.0082 2.0097 5.1096 5.1120 6.5083 6.5475 6.9917 7.0595 7.1369 7.1445 k = 0.6058-0.0167 0.3768 ( 4052 PWs) bands (ev): -20.2751 -20.2751 -15.6527 -15.6438 -15.3814 -15.3688 -15.3658 -15.3633 -9.2458 -9.2432 -7.4874 -7.4849 -7.4767 -7.4710 -5.3883 -5.3644 -5.3053 -5.2937 -5.2885 -5.2866 -4.9496 -4.8784 -4.1144 -4.0908 -4.0548 -4.0410 -1.4216 -1.4214 -0.0321 -0.0173 0.0877 0.0889 0.5106 0.5107 0.8795 0.8797 1.4972 1.5033 1.5676 1.5730 1.8041 1.8043 1.9975 1.9990 5.1326 5.1353 6.4940 6.5328 7.0010 7.0711 7.1464 7.1541 k = 0.6106-0.0305 0.3847 ( 4054 PWs) bands (ev): -20.2746 -20.2746 -15.6548 -15.6460 -15.3815 -15.3691 -15.3659 -15.3635 -9.2384 -9.2357 -7.4876 -7.4852 -7.4763 -7.4705 -5.3919 -5.3681 -5.3050 -5.2934 -5.2879 -5.2859 -4.9550 -4.8844 -4.1098 -4.0862 -4.0506 -4.0374 -1.4243 -1.4240 -0.0434 -0.0289 0.0890 0.0905 0.4928 0.4929 0.8831 0.8833 1.5091 1.5150 1.5582 1.5635 1.8174 1.8175 1.9881 1.9896 5.1527 5.1555 6.4802 6.5182 7.0091 7.0812 7.1547 7.1626 k = 0.6154-0.0444 0.3925 ( 4058 PWs) bands (ev): -20.2742 -20.2742 -15.6565 -15.6478 -15.3815 -15.3694 -15.3660 -15.3637 -9.2321 -9.2295 -7.4878 -7.4855 -7.4759 -7.4701 -5.3952 -5.3717 -5.3046 -5.2931 -5.2873 -5.2852 -4.9592 -4.8895 -4.1058 -4.0820 -4.0469 -4.0343 -1.4261 -1.4257 -0.0547 -0.0405 0.0913 0.0932 0.4760 0.4764 0.8849 0.8852 1.5226 1.5282 1.5499 1.5550 1.8291 1.8292 1.9798 1.9814 5.1695 5.1725 6.4669 6.5041 7.0159 7.0894 7.1618 7.1699 k = 0.6202-0.0583 0.4004 ( 4051 PWs) bands (ev): -20.2739 -20.2739 -15.6578 -15.6493 -15.3815 -15.3696 -15.3660 -15.3639 -9.2272 -9.2246 -7.4880 -7.4857 -7.4756 -7.4697 -5.3982 -5.3750 -5.3042 -5.2930 -5.2868 -5.2846 -4.9622 -4.8936 -4.1023 -4.0783 -4.0438 -4.0319 -1.4268 -1.4264 -0.0657 -0.0519 0.0949 0.0970 0.4606 0.4612 0.8848 0.8853 1.5375 1.5393 1.5465 1.5478 1.8391 1.8392 1.9728 1.9743 5.1829 5.1862 6.4543 6.4904 7.0212 7.0955 7.1675 7.1759 k = 0.6250-0.0722 0.4082 ( 4065 PWs) bands (ev): -20.2737 -20.2736 -15.6588 -15.6505 -15.3814 -15.3699 -15.3660 -15.3640 -9.2236 -9.2211 -7.4882 -7.4860 -7.4753 -7.4694 -5.4008 -5.3781 -5.3038 -5.2929 -5.2863 -5.2840 -4.9639 -4.8967 -4.0993 -4.0753 -4.0413 -4.0302 -1.4265 -1.4260 -0.0763 -0.0630 0.0996 0.1019 0.4467 0.4475 0.8827 0.8834 1.5358 1.5415 1.5543 1.5606 1.8473 1.8474 1.9668 1.9683 5.1929 5.1962 6.4425 6.4774 7.0249 7.0993 7.1719 7.1805 k = 0.6250-0.0722 0.4082 ( 4065 PWs) bands (ev): -20.2737 -20.2736 -15.6588 -15.6505 -15.3814 -15.3699 -15.3660 -15.3640 -9.2236 -9.2211 -7.4882 -7.4860 -7.4753 -7.4694 -5.4008 -5.3781 -5.3038 -5.2929 -5.2863 -5.2840 -4.9639 -4.8967 -4.0993 -4.0753 -4.0413 -4.0302 -1.4265 -1.4260 -0.0763 -0.0630 0.0996 0.1019 0.4467 0.4475 0.8827 0.8834 1.5358 1.5415 1.5543 1.5606 1.8473 1.8474 1.9668 1.9683 5.1929 5.1962 6.4425 6.4774 7.0249 7.0993 7.1719 7.1805 k = 0.6167-0.0674 0.4219 ( 4053 PWs) bands (ev): -20.2736 -20.2736 -15.6588 -15.6505 -15.3814 -15.3699 -15.3660 -15.3640 -9.2234 -9.2209 -7.4882 -7.4860 -7.4753 -7.4694 -5.4008 -5.3780 -5.3038 -5.2930 -5.2865 -5.2838 -4.9642 -4.8968 -4.0996 -4.0748 -4.0413 -4.0300 -1.4267 -1.4262 -0.0769 -0.0634 0.1004 0.1033 0.4457 0.4465 0.8833 0.8839 1.5334 1.5397 1.5570 1.5638 1.8474 1.8476 1.9650 1.9666 5.1937 5.1971 6.4428 6.4778 7.0235 7.0971 7.1732 7.1830 k = 0.6083-0.0625 0.4355 ( 4052 PWs) bands (ev): -20.2736 -20.2736 -15.6590 -15.6506 -15.3814 -15.3699 -15.3660 -15.3640 -9.2228 -9.2203 -7.4881 -7.4860 -7.4753 -7.4694 -5.4009 -5.3777 -5.3039 -5.2933 -5.2868 -5.2834 -4.9650 -4.8971 -4.1004 -4.0735 -4.0414 -4.0296 -1.4273 -1.4268 -0.0785 -0.0646 0.1032 0.1072 0.4426 0.4437 0.8849 0.8856 1.5287 1.5355 1.5636 1.5709 1.8479 1.8481 1.9596 1.9615 5.1962 5.1996 6.4436 6.4790 7.0196 7.0910 7.1774 7.1894 k = 0.6000-0.0577 0.4491 ( 4053 PWs) bands (ev): -20.2735 -20.2735 -15.6592 -15.6508 -15.3814 -15.3700 -15.3661 -15.3640 -9.2219 -9.2193 -7.4881 -7.4860 -7.4754 -7.4694 -5.4011 -5.3773 -5.3039 -5.2939 -5.2871 -5.2828 -4.9664 -4.8976 -4.1015 -4.0716 -4.0415 -4.0290 -1.4283 -1.4278 -0.0810 -0.0664 0.1078 0.1130 0.4375 0.4391 0.8874 0.8882 1.5241 1.5311 1.5720 1.5796 1.8487 1.8490 1.9508 1.9530 5.2001 5.2038 6.4448 6.4811 7.0136 7.0824 7.1842 7.1981 k = 0.5917-0.0529 0.4627 ( 4049 PWs) bands (ev): -20.2735 -20.2735 -15.6596 -15.6511 -15.3814 -15.3701 -15.3662 -15.3641 -9.2206 -9.2180 -7.4879 -7.4859 -7.4756 -7.4693 -5.4013 -5.3767 -5.3040 -5.2946 -5.2874 -5.2823 -4.9682 -4.8982 -4.1028 -4.0693 -4.0416 -4.0282 -1.4297 -1.4291 -0.0840 -0.0688 0.1142 0.1204 0.4307 0.4329 0.8908 0.8917 1.5201 1.5272 1.5815 1.5893 1.8498 1.8502 1.9388 1.9414 5.2055 5.2093 6.4465 6.4838 7.0062 7.0724 7.1930 7.2080 k = 0.5833-0.0481 0.4763 ( 4055 PWs) bands (ev): -20.2734 -20.2734 -15.6600 -15.6515 -15.3814 -15.3702 -15.3662 -15.3641 -9.2189 -9.2163 -7.4878 -7.4858 -7.4757 -7.4693 -5.4016 -5.3760 -5.3041 -5.2954 -5.2876 -5.2817 -4.9704 -4.8990 -4.1040 -4.0668 -4.0415 -4.0274 -1.4314 -1.4308 -0.0873 -0.0714 0.1220 0.1290 0.4223 0.4254 0.8949 0.8959 1.5169 1.5240 1.5917 1.5996 1.8512 1.8516 1.9238 1.9269 5.2119 5.2160 6.4486 6.4871 6.9981 7.0618 7.2031 7.2182 k = 0.5750-0.0433 0.4899 ( 4058 PWs) bands (ev): -20.2732 -20.2732 -15.6606 -15.6519 -15.3815 -15.3704 -15.3663 -15.3642 -9.2171 -9.2144 -7.4876 -7.4857 -7.4759 -7.4692 -5.4018 -5.3752 -5.3042 -5.2963 -5.2878 -5.2811 -4.9729 -4.9000 -4.1052 -4.0642 -4.0413 -4.0264 -1.4333 -1.4327 -0.0906 -0.0742 0.1309 0.1384 0.4127 0.4167 0.8995 0.9006 1.5146 1.5217 1.6025 1.6106 1.8527 1.8532 1.9063 1.9098 5.2192 5.2235 6.4510 6.4910 6.9898 7.0513 7.2140 7.2284 k = 0.5667-0.0385 0.5035 ( 4054 PWs) bands (ev): -20.2731 -20.2731 -15.6611 -15.6523 -15.3815 -15.3706 -15.3663 -15.3643 -9.2150 -9.2123 -7.4875 -7.4856 -7.4761 -7.4692 -5.4021 -5.3744 -5.3043 -5.2973 -5.2879 -5.2806 -4.9756 -4.9011 -4.1062 -4.0619 -4.0407 -4.0255 -1.4354 -1.4347 -0.0937 -0.0768 0.1404 0.1484 0.4023 0.4073 0.9045 0.9057 1.5132 1.5204 1.6138 1.6221 1.8542 1.8550 1.8866 1.8908 5.2271 5.2317 6.4537 6.4952 6.9816 7.0411 7.2252 7.2381 k = 0.5583-0.0337 0.5171 ( 4057 PWs) bands (ev): -20.2730 -20.2730 -15.6617 -15.6528 -15.3815 -15.3708 -15.3663 -15.3645 -9.2128 -9.2101 -7.4873 -7.4855 -7.4763 -7.4691 -5.4024 -5.3735 -5.3044 -5.2983 -5.2881 -5.2802 -4.9784 -4.9023 -4.1071 -4.0598 -4.0400 -4.0247 -1.4377 -1.4369 -0.0965 -0.0793 0.1502 0.1584 0.3912 0.3974 0.9096 0.9108 1.5127 1.5199 1.6255 1.6339 1.8549 1.8568 1.8653 1.8709 5.2352 5.2401 6.4565 6.4997 6.9739 7.0315 7.2363 7.2473 k = 0.5500-0.0289 0.5307 ( 4062 PWs) bands (ev): -20.2729 -20.2728 -15.6623 -15.6533 -15.3816 -15.3710 -15.3663 -15.3646 -9.2107 -9.2079 -7.4871 -7.4854 -7.4765 -7.4691 -5.4027 -5.3727 -5.3045 -5.2993 -5.2881 -5.2798 -4.9812 -4.9035 -4.1078 -4.0580 -4.0389 -4.0240 -1.4400 -1.4392 -0.0989 -0.0814 0.1599 0.1681 0.3801 0.3874 0.9147 0.9159 1.5130 1.5202 1.6375 1.6461 1.8426 1.8448 1.8588 1.8607 5.2432 5.2483 6.4592 6.5041 6.9670 7.0229 7.2469 7.2557 k = 0.5417-0.0241 0.5443 ( 4062 PWs) bands (ev): -20.2727 -20.2727 -15.6629 -15.6537 -15.3816 -15.3711 -15.3662 -15.3648 -9.2085 -9.2057 -7.4869 -7.4853 -7.4767 -7.4691 -5.4029 -5.3719 -5.3046 -5.3002 -5.2882 -5.2794 -4.9838 -4.9047 -4.1083 -4.0567 -4.0376 -4.0233 -1.4422 -1.4413 -0.1009 -0.0831 0.1691 0.1771 0.3694 0.3779 0.9196 0.9208 1.5141 1.5212 1.6497 1.6586 1.8196 1.8232 1.8606 1.8614 5.2507 5.2561 6.4619 6.5084 6.9609 7.0153 7.2567 7.2631 k = 0.5333-0.0192 0.5579 ( 4055 PWs) bands (ev): -20.2726 -20.2726 -15.6634 -15.6542 -15.3816 -15.3713 -15.3662 -15.3649 -9.2065 -9.2037 -7.4867 -7.4853 -7.4769 -7.4690 -5.4032 -5.3712 -5.3047 -5.3009 -5.2883 -5.2792 -4.9862 -4.9059 -4.1086 -4.0556 -4.0362 -4.0228 -1.4442 -1.4433 -0.1023 -0.0844 0.1775 0.1850 0.3596 0.3692 0.9241 0.9251 1.5156 1.5226 1.6619 1.6713 1.7968 1.8008 1.8623 1.8629 5.2575 5.2632 6.4643 6.5122 6.9560 7.0090 7.2655 7.2695 k = 0.5250-0.0144 0.5715 ( 4059 PWs) bands (ev): -20.2725 -20.2725 -15.6639 -15.6546 -15.3817 -15.3714 -15.3661 -15.3651 -9.2048 -9.2019 -7.4865 -7.4852 -7.4770 -7.4690 -5.4034 -5.3706 -5.3048 -5.3016 -5.2883 -5.2790 -4.9882 -4.9069 -4.1088 -4.0549 -4.0348 -4.0225 -1.4460 -1.4451 -0.1033 -0.0853 0.1846 0.1911 0.3513 0.3618 0.9280 0.9289 1.5174 1.5244 1.6740 1.6841 1.7749 1.7792 1.8637 1.8643 5.2632 5.2690 6.4663 6.5155 6.9521 7.0041 7.2727 7.2747 k = 0.5167-0.0096 0.5852 ( 4055 PWs) bands (ev): -20.2724 -20.2724 -15.6643 -15.6549 -15.3817 -15.3715 -15.3660 -15.3652 -9.2034 -9.2005 -7.4863 -7.4852 -7.4771 -7.4690 -5.4035 -5.3702 -5.3049 -5.3020 -5.2883 -5.2788 -4.9898 -4.9077 -4.1089 -4.0544 -4.0337 -4.0222 -1.4474 -1.4465 -0.1039 -0.0858 0.1902 0.1952 0.3452 0.3562 0.9310 0.9318 1.5192 1.5260 1.6856 1.6969 1.7551 1.7594 1.8649 1.8654 5.2676 5.2735 6.4678 6.5180 6.9495 7.0005 7.2781 7.2787 k = 0.5083-0.0048 0.5988 ( 4056 PWs) bands (ev): -20.2724 -20.2724 -15.6645 -15.6551 -15.3818 -15.3716 -15.3660 -15.3653 -9.2025 -9.1996 -7.4862 -7.4852 -7.4771 -7.4690 -5.4036 -5.3700 -5.3050 -5.3023 -5.2884 -5.2787 -4.9908 -4.9082 -4.1090 -4.0542 -4.0329 -4.0221 -1.4483 -1.4474 -0.1042 -0.0861 0.1942 0.1969 0.3414 0.3528 0.9331 0.9336 1.5205 1.5273 1.6951 1.7092 1.7385 1.7438 1.8656 1.8662 5.2704 5.2764 6.4688 6.5196 6.9480 6.9985 7.2810 7.2816 k = 0.5000-0.0000 0.6124 ( 4056 PWs) bands (ev): -20.2723 -20.2723 -15.6646 -15.6552 -15.3818 -15.3716 -15.3659 -15.3654 -9.2022 -9.1993 -7.4862 -7.4852 -7.4772 -7.4690 -5.4037 -5.3699 -5.3050 -5.3024 -5.2884 -5.2787 -4.9911 -4.9084 -4.1090 -4.0541 -4.0326 -4.0221 -1.4487 -1.4477 -0.1043 -0.0862 0.1964 0.1964 0.3403 0.3517 0.9338 0.9342 1.5210 1.5278 1.6992 1.7174 1.7290 1.7373 1.8659 1.8665 5.2713 5.2774 6.4691 6.5201 6.9475 6.9978 7.2820 7.2827 k = 0.5000-0.0000 0.6124 ( 4056 PWs) bands (ev): -20.2723 -20.2723 -15.6646 -15.6552 -15.3818 -15.3716 -15.3659 -15.3654 -9.2022 -9.1993 -7.4862 -7.4852 -7.4772 -7.4690 -5.4037 -5.3699 -5.3050 -5.3024 -5.2884 -5.2787 -4.9911 -4.9084 -4.1090 -4.0541 -4.0326 -4.0221 -1.4487 -1.4477 -0.1043 -0.0862 0.1964 0.1964 0.3403 0.3517 0.9338 0.9342 1.5210 1.5278 1.6992 1.7174 1.7290 1.7373 1.8659 1.8665 5.2713 5.2774 6.4691 6.5201 6.9475 6.9978 7.2820 7.2827 k = 0.5000 0.0096 0.5988 ( 4056 PWs) bands (ev): -20.2724 -20.2724 -15.6644 -15.6550 -15.3818 -15.3715 -15.3660 -15.3653 -9.2029 -9.1999 -7.4862 -7.4852 -7.4772 -7.4690 -5.4034 -5.3697 -5.3050 -5.3024 -5.2884 -5.2787 -4.9906 -4.9080 -4.1092 -4.0543 -4.0332 -4.0222 -1.4483 -1.4474 -0.1035 -0.0854 0.1927 0.1969 0.3432 0.3545 0.9331 0.9338 1.5202 1.5271 1.6919 1.7051 1.7423 1.7473 1.8649 1.8655 5.2695 5.2755 6.4700 6.5209 6.9473 6.9977 7.2805 7.2818 k = 0.5000 0.0192 0.5852 ( 4054 PWs) bands (ev): -20.2725 -20.2725 -15.6639 -15.6545 -15.3818 -15.3714 -15.3661 -15.3651 -9.2048 -9.2019 -7.4863 -7.4851 -7.4772 -7.4691 -5.4026 -5.3690 -5.3050 -5.3024 -5.2885 -5.2789 -4.9891 -4.9066 -4.1101 -4.0552 -4.0350 -4.0226 -1.4473 -1.4464 -0.1014 -0.0830 0.1865 0.1943 0.3516 0.3628 0.9312 0.9323 1.5177 1.5248 1.6790 1.6901 1.7618 1.7666 1.8620 1.8625 5.2640 5.2699 6.4726 6.5235 6.9465 6.9972 7.2763 7.2789 k = 0.5000 0.0289 0.5715 ( 4058 PWs) bands (ev): -20.2727 -20.2727 -15.6630 -15.6536 -15.3817 -15.3712 -15.3663 -15.3648 -9.2080 -9.2051 -7.4863 -7.4849 -7.4774 -7.4692 -5.4012 -5.3679 -5.3050 -5.3023 -5.2887 -5.2791 -4.9866 -4.9043 -4.1114 -4.0566 -4.0378 -4.0235 -1.4457 -1.4448 -0.0978 -0.0791 0.1785 0.1894 0.3645 0.3754 0.9281 0.9297 1.5136 1.5211 1.6667 1.6771 1.7835 1.7884 1.8571 1.8576 5.2549 5.2606 6.4770 6.5275 6.9452 6.9964 7.2698 7.2739 k = 0.5000 0.0385 0.5579 ( 4060 PWs) bands (ev): -20.2730 -20.2730 -15.6618 -15.6524 -15.3817 -15.3709 -15.3664 -15.3646 -9.2124 -9.2095 -7.4864 -7.4847 -7.4775 -7.4695 -5.3993 -5.3664 -5.3051 -5.3023 -5.2890 -5.2795 -4.9831 -4.9011 -4.1133 -4.0587 -4.0415 -4.0249 -1.4434 -1.4426 -0.0928 -0.0737 0.1698 0.1831 0.3811 0.3915 0.9240 0.9260 1.5080 1.5159 1.6566 1.6665 1.8066 1.8114 1.8504 1.8509 5.2423 5.2477 6.4829 6.5331 6.9433 6.9953 7.2610 7.2667 k = 0.5000 0.0481 0.5443 ( 4068 PWs) bands (ev): -20.2733 -20.2733 -15.6603 -15.6508 -15.3817 -15.3706 -15.3665 -15.3643 -9.2181 -9.2152 -7.4864 -7.4845 -7.4777 -7.4697 -5.3970 -5.3646 -5.3051 -5.3022 -5.2893 -5.2799 -4.9786 -4.8971 -4.1157 -4.0613 -4.0458 -4.0269 -1.4405 -1.4397 -0.0866 -0.0670 0.1609 0.1762 0.4005 0.4102 0.9188 0.9212 1.5012 1.5094 1.6489 1.6584 1.8303 1.8343 1.8422 1.8431 5.2263 5.2313 6.4903 6.5400 6.9410 6.9937 7.2501 7.2575 k = 0.5000 0.0577 0.5307 ( 4066 PWs) bands (ev): -20.2738 -20.2738 -15.6584 -15.6490 -15.3816 -15.3702 -15.3665 -15.3640 -9.2248 -9.2219 -7.4864 -7.4843 -7.4779 -7.4701 -5.3943 -5.3624 -5.3052 -5.3021 -5.2898 -5.2805 -4.9731 -4.8921 -4.1186 -4.0646 -4.0506 -4.0296 -1.4370 -1.4363 -0.0791 -0.0589 0.1524 0.1694 0.4219 0.4308 0.9126 0.9154 1.4937 1.5020 1.6436 1.6526 1.8312 1.8312 1.8557 1.8602 5.2071 5.2118 6.4990 6.5481 6.9382 6.9917 7.2373 7.2464 k = 0.5000 0.0674 0.5171 ( 4072 PWs) bands (ev): -20.2743 -20.2743 -15.6563 -15.6469 -15.3815 -15.3698 -15.3665 -15.3636 -9.2325 -9.2297 -7.4864 -7.4841 -7.4782 -7.4705 -5.3911 -5.3600 -5.3052 -5.3020 -5.2902 -5.2811 -4.9666 -4.8864 -4.1219 -4.0686 -4.0557 -4.0329 -1.4330 -1.4324 -0.0706 -0.0497 0.1444 0.1629 0.4447 0.4530 0.9055 0.9087 1.4860 1.4943 1.6404 1.6489 1.8192 1.8195 1.8806 1.8849 5.1850 5.1892 6.5087 6.5572 6.9348 6.9891 7.2228 7.2337 k = 0.5000 0.0770 0.5035 ( 4066 PWs) bands (ev): -20.2748 -20.2748 -15.6539 -15.6445 -15.3813 -15.3693 -15.3665 -15.3633 -9.2412 -9.2384 -7.4864 -7.4839 -7.4784 -7.4709 -5.3877 -5.3573 -5.3053 -5.3019 -5.2908 -5.2818 -4.9593 -4.8798 -4.1257 -4.0734 -4.0611 -4.0369 -1.4285 -1.4279 -0.0610 -0.0394 0.1372 0.1570 0.4686 0.4761 0.8975 0.9011 1.4785 1.4868 1.6390 1.6469 1.8057 1.8061 1.9059 1.9099 5.1600 5.1638 6.5193 6.5670 6.9310 6.9860 7.2069 7.2193 k = 0.5000 0.0866 0.4899 ( 4062 PWs) bands (ev): -20.2754 -20.2754 -15.6513 -15.6419 -15.3811 -15.3688 -15.3664 -15.3630 -9.2507 -9.2480 -7.4864 -7.4836 -7.4788 -7.4714 -5.3840 -5.3545 -5.3054 -5.3018 -5.2914 -5.2826 -4.9510 -4.8724 -4.1298 -4.0790 -4.0665 -4.0414 -1.4235 -1.4230 -0.0506 -0.0282 0.1309 0.1518 0.4930 0.4999 0.8887 0.8927 1.4719 1.4802 1.6390 1.6464 1.7907 1.7913 1.9313 1.9351 5.1325 5.1359 6.5306 6.5773 6.9267 6.9824 7.1898 7.2036 k = 0.5000 0.0962 0.4763 ( 4052 PWs) bands (ev): -20.2761 -20.2761 -15.6484 -15.6391 -15.3809 -15.3683 -15.3663 -15.3627 -9.2610 -9.2583 -7.4863 -7.4834 -7.4791 -7.4719 -5.3801 -5.3515 -5.3055 -5.3016 -5.2920 -5.2834 -4.9418 -4.8643 -4.1343 -4.0853 -4.0719 -4.0465 -1.4181 -1.4177 -0.0394 -0.0162 0.1255 0.1475 0.5176 0.5240 0.8793 0.8836 1.4667 1.4749 1.6401 1.6469 1.7745 1.7753 1.9567 1.9601 5.1026 5.1056 6.5423 6.5878 6.9221 6.9781 7.1719 7.1868 k = 0.5000 0.1058 0.4627 ( 4054 PWs) bands (ev): -20.2768 -20.2767 -15.6454 -15.6362 -15.3805 -15.3679 -15.3660 -15.3623 -9.2718 -9.2692 -7.4862 -7.4832 -7.4794 -7.4724 -5.3761 -5.3485 -5.3056 -5.3015 -5.2926 -5.2843 -4.9318 -4.8555 -4.1391 -4.0922 -4.0774 -4.0522 -1.4123 -1.4120 -0.0276 -0.0036 0.1210 0.1441 0.5419 0.5478 0.8693 0.8739 1.4633 1.4714 1.6419 1.6483 1.7572 1.7582 1.9818 1.9850 5.0707 5.0733 6.5542 6.5984 6.9171 6.9732 7.1534 7.1690 k = 0.5000 0.1155 0.4491 ( 4052 PWs) bands (ev): -20.2775 -20.2775 -15.6423 -15.6331 -15.3801 -15.3675 -15.3657 -15.3620 -9.2831 -9.2806 -7.4861 -7.4830 -7.4798 -7.4730 -5.3720 -5.3455 -5.3058 -5.3014 -5.2933 -5.2853 -4.9211 -4.8461 -4.1442 -4.0996 -4.0830 -4.0583 -1.4063 -1.4060 -0.0154 0.0095 0.1176 0.1415 0.5656 0.5711 0.8588 0.8636 1.4621 1.4700 1.6444 1.6503 1.7390 1.7403 2.0067 2.0096 5.0369 5.0391 6.5660 6.6087 6.9118 6.9678 7.1346 7.1505 k = 0.5000 0.1251 0.4355 ( 4048 PWs) bands (ev): -20.2782 -20.2782 -15.6390 -15.6300 -15.3797 -15.3672 -15.3652 -15.3617 -9.2948 -9.2924 -7.4860 -7.4827 -7.4801 -7.4736 -5.3678 -5.3424 -5.3059 -5.3013 -5.2940 -5.2863 -4.9096 -4.8362 -4.1494 -4.1072 -4.0887 -4.0649 -1.4000 -1.3998 -0.0028 0.0230 0.1151 0.1399 0.5881 0.5934 0.8479 0.8528 1.4634 1.4711 1.6473 1.6528 1.7201 1.7217 2.0311 2.0338 5.0016 5.0035 6.5776 6.6184 6.9064 6.9619 7.1158 7.1315 k = 0.5000 0.1347 0.4219 ( 4042 PWs) bands (ev): -20.2790 -20.2790 -15.6357 -15.6269 -15.3792 -15.3670 -15.3646 -15.3613 -9.3067 -9.3044 -7.4859 -7.4826 -7.4805 -7.4742 -5.3637 -5.3395 -5.3061 -5.3012 -5.2947 -5.2873 -4.8976 -4.8259 -4.1548 -4.1149 -4.0945 -4.0719 -1.3936 -1.3934 0.0101 0.0367 0.1136 0.1392 0.6091 0.6143 0.8367 0.8418 1.4674 1.4750 1.6503 1.6556 1.7007 1.7027 2.0550 2.0574 4.9650 4.9666 6.5885 6.6273 6.9009 6.9558 7.0974 7.1125 k = 0.5000 0.1443 0.4082 ( 4044 PWs) bands (ev): -20.2798 -20.2798 -15.6324 -15.6238 -15.3786 -15.3668 -15.3640 -15.3610 -9.3187 -9.3165 -7.4857 -7.4824 -7.4808 -7.4749 -5.3596 -5.3366 -5.3062 -5.3012 -5.2954 -5.2884 -4.8850 -4.8153 -4.1604 -4.1227 -4.1004 -4.0792 -1.3872 -1.3869 0.0230 0.0503 0.1130 0.1393 0.6284 0.6335 0.8253 0.8305 1.4742 1.4816 1.6533 1.6586 1.6810 1.6838 2.0783 2.0804 4.9275 4.9289 6.5987 6.6351 6.8956 6.9496 7.0794 7.0935 k = 0.5000 0.1540 0.3946 ( 4042 PWs) bands (ev): -20.2805 -20.2805 -15.6290 -15.6207 -15.3779 -15.3667 -15.3634 -15.3607 -9.3307 -9.3285 -7.4855 -7.4822 -7.4811 -7.4755 -5.3556 -5.3338 -5.3064 -5.3012 -5.2961 -5.2895 -4.8720 -4.8045 -4.1659 -4.1304 -4.1064 -4.0867 -1.3807 -1.3804 0.0359 0.0639 0.1134 0.1403 0.6456 0.6507 0.8138 0.8191 1.4839 1.4911 1.6543 1.6611 1.6616 1.6672 2.1008 2.1026 4.8893 4.8906 6.6078 6.6415 6.8907 6.9437 7.0623 7.0750 k = 0.5000 0.1636 0.3810 ( 4044 PWs) bands (ev): -20.2813 -20.2813 -15.6257 -15.6177 -15.3772 -15.3665 -15.3627 -15.3603 -9.3425 -9.3404 -7.4853 -7.4821 -7.4814 -7.4761 -5.3518 -5.3311 -5.3065 -5.3014 -5.2966 -5.2906 -4.8587 -4.7937 -4.1715 -4.1379 -4.1124 -4.0945 -1.3743 -1.3740 0.0486 0.0771 0.1147 0.1419 0.6605 0.6657 0.8024 0.8077 1.4962 1.5032 1.6414 1.6422 1.6627 1.6657 2.1224 2.1240 4.8510 4.8520 6.6156 6.6463 6.8863 6.9381 7.0460 7.0572 k = 0.5000 0.1732 0.3674 ( 4044 PWs) bands (ev): -20.2821 -20.2821 -15.6225 -15.6148 -15.3765 -15.3664 -15.3620 -15.3600 -9.3540 -9.3521 -7.4851 -7.4821 -7.4816 -7.4768 -5.3481 -5.3286 -5.3067 -5.3016 -5.2972 -5.2916 -4.8452 -4.7829 -4.1771 -4.1452 -4.1183 -4.1024 -1.3680 -1.3676 0.0610 0.0898 0.1170 0.1443 0.6732 0.6784 0.7912 0.7965 1.5108 1.5176 1.6224 1.6240 1.6656 1.6687 2.1431 2.1444 4.8127 4.8137 6.6218 6.6494 6.8826 6.9333 7.0307 7.0403 k = 0.5000 0.1828 0.3538 ( 4036 PWs) bands (ev): -20.2828 -20.2828 -15.6193 -15.6121 -15.3757 -15.3663 -15.3614 -15.3597 -9.3651 -9.3633 -7.4849 -7.4822 -7.4817 -7.4774 -5.3445 -5.3263 -5.3068 -5.3020 -5.2976 -5.2927 -4.8317 -4.7724 -4.1825 -4.1521 -4.1241 -4.1102 -1.3619 -1.3615 0.0729 0.1013 0.1206 0.1472 0.6837 0.6889 0.7803 0.7855 1.5272 1.5338 1.6042 1.6062 1.6689 1.6718 2.1627 2.1638 4.7750 4.7759 6.6265 6.6508 6.8799 6.9294 7.0165 7.0248 k = 0.5000 0.1925 0.3402 ( 4046 PWs) bands (ev): -20.2835 -20.2835 -15.6163 -15.6095 -15.3749 -15.3662 -15.3607 -15.3594 -9.3756 -9.3739 -7.4847 -7.4824 -7.4817 -7.4780 -5.3412 -5.3241 -5.3069 -5.3025 -5.2979 -5.2937 -4.8182 -4.7624 -4.1877 -4.1588 -4.1298 -4.1181 -1.3560 -1.3557 0.0843 0.1109 0.1260 0.1507 0.6920 0.6972 0.7698 0.7749 1.5438 1.5504 1.5879 1.5903 1.6721 1.6748 2.1811 2.1820 4.7383 4.7391 6.6294 6.6504 6.8782 6.9263 7.0033 7.0107 k = 0.5000 0.2021 0.3266 ( 4038 PWs) bands (ev): -20.2841 -20.2841 -15.6135 -15.6072 -15.3740 -15.3662 -15.3601 -15.3591 -9.3855 -9.3840 -7.4845 -7.4826 -7.4817 -7.4786 -5.3380 -5.3221 -5.3070 -5.3031 -5.2982 -5.2947 -4.8050 -4.7529 -4.1925 -4.1650 -4.1353 -4.1257 -1.3505 -1.3502 0.0949 0.1179 0.1338 0.1545 0.6985 0.7035 0.7599 0.7648 1.5547 1.5588 1.5817 1.5820 1.6752 1.6776 2.1983 2.1990 4.7030 4.7037 6.6307 6.6485 6.8776 6.9238 6.9914 6.9984 k = 0.5000 0.2117 0.3130 ( 4034 PWs) bands (ev): -20.2847 -20.2847 -15.6108 -15.6051 -15.3732 -15.3662 -15.3596 -15.3588 -9.3946 -9.3932 -7.4842 -7.4827 -7.4817 -7.4791 -5.3350 -5.3203 -5.3070 -5.3038 -5.2984 -5.2956 -4.7921 -4.7442 -4.1970 -4.1709 -4.1404 -4.1329 -1.3454 -1.3451 0.1047 0.1232 0.1427 0.1586 0.7032 0.7080 0.7507 0.7553 1.5482 1.5485 1.5927 1.5957 1.6781 1.6803 2.2141 2.2146 4.6696 4.6703 6.6306 6.6454 6.8779 6.9217 6.9811 6.9878 k = 0.5000 0.2213 0.2994 ( 4040 PWs) bands (ev): -20.2853 -20.2853 -15.6084 -15.6032 -15.3724 -15.3662 -15.3591 -15.3585 -9.4029 -9.4017 -7.4840 -7.4829 -7.4817 -7.4796 -5.3323 -5.3188 -5.3070 -5.3045 -5.2986 -5.2965 -4.7798 -4.7365 -4.2009 -4.1765 -4.1452 -4.1397 -1.3407 -1.3404 0.1136 0.1278 0.1515 0.1628 0.7064 0.7109 0.7423 0.7466 1.5351 1.5357 1.6103 1.6138 1.6807 1.6827 2.2283 2.2287 4.6387 4.6392 6.6294 6.6415 6.8791 6.9195 6.9726 6.9790 k = 0.5000 0.2309 0.2858 ( 4048 PWs) bands (ev): -20.2858 -20.2858 -15.6061 -15.6016 -15.3716 -15.3663 -15.3586 -15.3582 -9.4102 -9.4092 -7.4838 -7.4830 -7.4817 -7.4801 -5.3297 -5.3176 -5.3071 -5.3052 -5.2988 -5.2973 -4.7681 -4.7299 -4.2042 -4.1818 -4.1496 -4.1458 -1.3366 -1.3363 0.1214 0.1320 0.1595 0.1670 0.7085 0.7125 0.7350 0.7388 1.5226 1.5234 1.6283 1.6316 1.6832 1.6849 2.2410 2.2412 4.6105 4.6111 6.6275 6.6371 6.8808 6.9167 6.9663 6.9717 k = 0.5000 0.2406 0.2722 ( 4052 PWs) bands (ev): -20.2862 -20.2862 -15.6042 -15.6004 -15.3708 -15.3664 -15.3582 -15.3580 -9.4166 -9.4157 -7.4836 -7.4830 -7.4817 -7.4806 -5.3273 -5.3166 -5.3070 -5.3058 -5.2990 -5.2980 -4.7573 -4.7246 -4.2067 -4.1868 -4.1534 -4.1511 -1.3330 -1.3327 0.1280 0.1359 0.1666 0.1711 0.7097 0.7130 0.7290 0.7321 1.5115 1.5124 1.6449 1.6478 1.6855 1.6869 2.2519 2.2520 4.5858 4.5863 6.6251 6.6327 6.8829 6.9132 6.9621 6.9661 k = 0.5000 0.2502 0.2586 ( 4056 PWs) bands (ev): -20.2865 -20.2865 -15.6024 -15.5994 -15.3701 -15.3666 -15.3579 -15.3578 -9.4218 -9.4211 -7.4834 -7.4830 -7.4818 -7.4810 -5.3251 -5.3161 -5.3070 -5.3063 -5.2992 -5.2986 -4.7475 -4.7208 -4.2084 -4.1915 -4.1567 -4.1555 -1.3300 -1.3297 0.1335 0.1392 0.1724 0.1748 0.7101 0.7124 0.7244 0.7267 1.5022 1.5030 1.6593 1.6618 1.6876 1.6888 2.2610 2.2611 4.5649 4.5653 6.6228 6.6285 6.8851 6.9093 6.9595 6.9620 k = 0.5000 0.2598 0.2449 ( 4056 PWs) bands (ev): -20.2868 -20.2868 -15.6010 -15.5987 -15.3695 -15.3668 -15.3577 -15.3576 -9.4260 -9.4254 -7.4832 -7.4830 -7.4819 -7.4813 -5.3231 -5.3160 -5.3070 -5.3067 -5.2995 -5.2990 -4.7389 -4.7185 -4.2092 -4.1959 -4.1594 -4.1588 -1.3276 -1.3274 0.1379 0.1419 0.1770 0.1780 0.7098 0.7111 0.7214 0.7226 1.4949 1.4955 1.6707 1.6726 1.6898 1.6907 2.2682 2.2682 4.5481 4.5484 6.6207 6.6248 6.8874 6.9052 6.9581 6.9593 k = 0.5000 0.2694 0.2313 ( 4060 PWs) bands (ev): -20.2870 -20.2870 -15.5998 -15.5983 -15.3689 -15.3671 -15.3575 -15.3575 -9.4289 -9.4285 -7.4830 -7.4830 -7.4819 -7.4816 -5.3213 -5.3164 -5.3069 -5.3068 -5.2996 -5.2994 -4.7316 -4.7178 -4.2091 -4.1999 -4.1613 -4.1612 -1.3258 -1.3257 0.1412 0.1438 0.1802 0.1805 0.7092 0.7097 0.7196 0.7200 1.4896 1.4901 1.6785 1.6796 1.6924 1.6928 2.2734 2.2734 4.5360 4.5362 6.6193 6.6219 6.8897 6.9013 6.9573 6.9577 k = 0.5000 0.2791 0.2177 ( 4054 PWs) bands (ev): -20.2871 -20.2871 -15.5990 -15.5982 -15.3683 -15.3674 -15.3574 -15.3574 -9.4306 -9.4305 -7.4829 -7.4829 -7.4820 -7.4818 -5.3196 -5.3172 -5.3069 -5.3069 -5.2997 -5.2996 -4.7258 -4.7188 -4.2080 -4.2033 -4.1626 -4.1626 -1.3248 -1.3247 0.1434 0.1447 0.1821 0.1821 0.7085 0.7086 0.7186 0.7186 1.4865 1.4867 1.6826 1.6831 1.6948 1.6948 2.2766 2.2766 4.5286 4.5287 6.6185 6.6198 6.8921 6.8978 6.9569 6.9569 k = 0.5000 0.2887 0.2041 ( 4044 PWs) bands (ev): -20.2872 -20.2872 -15.5984 -15.5984 -15.3678 -15.3678 -15.3574 -15.3574 -9.4312 -9.4312 -7.4829 -7.4829 -7.4819 -7.4819 -5.3183 -5.3183 -5.3069 -5.3069 -5.2997 -5.2997 -4.7215 -4.7215 -4.2061 -4.2061 -4.1630 -4.1630 -1.3244 -1.3244 0.1446 0.1446 0.1827 0.1827 0.7082 0.7082 0.7183 0.7183 1.4855 1.4855 1.6839 1.6839 1.6958 1.6958 2.2776 2.2776 4.5261 4.5261 6.6187 6.6187 6.8948 6.8948 6.9567 6.9567 k = 0.5000 0.2887 0.2041 ( 4044 PWs) bands (ev): -20.2872 -20.2872 -15.5984 -15.5984 -15.3678 -15.3678 -15.3574 -15.3574 -9.4312 -9.4312 -7.4829 -7.4829 -7.4819 -7.4819 -5.3183 -5.3183 -5.3069 -5.3069 -5.2997 -5.2997 -4.7215 -4.7215 -4.2061 -4.2061 -4.1630 -4.1630 -1.3244 -1.3244 0.1446 0.1446 0.1827 0.1827 0.7082 0.7082 0.7183 0.7183 1.4855 1.4855 1.6839 1.6839 1.6958 1.6958 2.2776 2.2776 4.5261 4.5261 6.6187 6.6187 6.8948 6.8948 6.9567 6.9567 k = 0.4952 0.2859 0.2198 ( 4054 PWs) bands (ev): -20.2871 -20.2871 -15.5990 -15.5982 -15.3683 -15.3674 -15.3574 -15.3574 -9.4306 -9.4305 -7.4829 -7.4829 -7.4820 -7.4818 -5.3196 -5.3172 -5.3069 -5.3069 -5.2997 -5.2996 -4.7258 -4.7188 -4.2080 -4.2033 -4.1626 -4.1626 -1.3248 -1.3247 0.1434 0.1447 0.1821 0.1821 0.7085 0.7086 0.7186 0.7186 1.4865 1.4867 1.6826 1.6831 1.6948 1.6948 2.2766 2.2766 4.5286 4.5287 6.6185 6.6198 6.8921 6.8978 6.9569 6.9569 k = 0.4904 0.2831 0.2355 ( 4060 PWs) bands (ev): -20.2870 -20.2870 -15.5998 -15.5983 -15.3689 -15.3671 -15.3575 -15.3575 -9.4289 -9.4285 -7.4830 -7.4830 -7.4819 -7.4816 -5.3213 -5.3164 -5.3069 -5.3068 -5.2996 -5.2994 -4.7316 -4.7178 -4.2091 -4.1999 -4.1613 -4.1612 -1.3258 -1.3257 0.1412 0.1438 0.1803 0.1803 0.7093 0.7096 0.7197 0.7198 1.4896 1.4901 1.6785 1.6796 1.6924 1.6928 2.2734 2.2734 4.5359 4.5361 6.6193 6.6219 6.8897 6.9013 6.9573 6.9577 k = 0.4856 0.2803 0.2512 ( 4055 PWs) bands (ev): -20.2868 -20.2868 -15.6010 -15.5987 -15.3695 -15.3668 -15.3577 -15.3576 -9.4260 -9.4254 -7.4832 -7.4831 -7.4818 -7.4813 -5.3231 -5.3160 -5.3070 -5.3066 -5.2994 -5.2991 -4.7389 -4.7185 -4.2092 -4.1959 -4.1593 -4.1589 -1.3276 -1.3274 0.1380 0.1419 0.1774 0.1775 0.7102 0.7107 0.7219 0.7221 1.4949 1.4955 1.6708 1.6726 1.6899 1.6907 2.2682 2.2682 4.5481 4.5484 6.6207 6.6248 6.8874 6.9052 6.9580 6.9594 k = 0.4808 0.2776 0.2669 ( 4055 PWs) bands (ev): -20.2865 -20.2865 -15.6024 -15.5994 -15.3701 -15.3666 -15.3579 -15.3578 -9.4218 -9.4211 -7.4833 -7.4831 -7.4817 -7.4810 -5.3251 -5.3161 -5.3071 -5.3063 -5.2991 -5.2987 -4.7475 -4.7208 -4.2084 -4.1916 -4.1565 -4.1556 -1.3300 -1.3297 0.1338 0.1390 0.1735 0.1737 0.7108 0.7115 0.7255 0.7257 1.5022 1.5030 1.6594 1.6618 1.6876 1.6887 2.2611 2.2611 4.5648 4.5652 6.6228 6.6285 6.8852 6.9093 6.9592 6.9623 k = 0.4760 0.2748 0.2826 ( 4053 PWs) bands (ev): -20.2862 -20.2862 -15.6041 -15.6004 -15.3708 -15.3664 -15.3582 -15.3580 -9.4166 -9.4157 -7.4835 -7.4832 -7.4816 -7.4806 -5.3273 -5.3166 -5.3072 -5.3057 -5.2988 -5.2982 -4.7573 -4.7246 -4.2067 -4.1869 -4.1531 -4.1514 -1.3330 -1.3327 0.1286 0.1352 0.1687 0.1690 0.7109 0.7118 0.7304 0.7307 1.5115 1.5123 1.6451 1.6480 1.6853 1.6867 2.2520 2.2521 4.5857 4.5862 6.6251 6.6326 6.8831 6.9133 6.9615 6.9665 k = 0.4712 0.2720 0.2983 ( 4043 PWs) bands (ev): -20.2858 -20.2857 -15.6061 -15.6016 -15.3716 -15.3663 -15.3586 -15.3583 -9.4103 -9.4092 -7.4837 -7.4832 -7.4815 -7.4802 -5.3297 -5.3176 -5.3073 -5.3050 -5.2983 -5.2977 -4.7680 -4.7299 -4.2041 -4.1820 -4.1490 -4.1463 -1.3366 -1.3363 0.1227 0.1306 0.1630 0.1636 0.7102 0.7112 0.7366 0.7370 1.5225 1.5233 1.6287 1.6320 1.6828 1.6845 2.2413 2.2413 4.6104 4.6109 6.6273 6.6371 6.8814 6.9170 6.9652 6.9722 k = 0.4663 0.2692 0.3140 ( 4041 PWs) bands (ev): -20.2853 -20.2853 -15.6083 -15.6032 -15.3724 -15.3662 -15.3590 -15.3586 -9.4029 -9.4017 -7.4839 -7.4832 -7.4814 -7.4797 -5.3323 -5.3188 -5.3074 -5.3042 -5.2978 -5.2972 -4.7797 -4.7365 -4.2007 -4.1770 -4.1444 -4.1404 -1.3407 -1.3404 0.1160 0.1252 0.1568 0.1576 0.7085 0.7097 0.7439 0.7443 1.5350 1.5356 1.6111 1.6144 1.6799 1.6819 2.2289 2.2289 4.6384 4.6390 6.6291 6.6413 6.8802 6.9201 6.9708 6.9793 k = 0.4615 0.2665 0.3297 ( 4040 PWs) bands (ev): -20.2847 -20.2847 -15.6108 -15.6051 -15.3732 -15.3662 -15.3595 -15.3589 -9.3947 -9.3933 -7.4841 -7.4832 -7.4813 -7.4792 -5.3350 -5.3204 -5.3075 -5.3034 -5.2973 -5.2967 -4.7919 -4.7442 -4.1966 -4.1718 -4.1393 -4.1338 -1.3454 -1.3450 0.1087 0.1191 0.1500 0.1511 0.7058 0.7070 0.7521 0.7525 1.5482 1.5484 1.5937 1.5966 1.6766 1.6788 2.2150 2.2151 4.6693 4.6699 6.6301 6.6451 6.8800 6.9231 6.9784 6.9878 k = 0.4567 0.2637 0.3454 ( 4035 PWs) bands (ev): -20.2841 -20.2841 -15.6135 -15.6072 -15.3741 -15.3662 -15.3600 -15.3592 -9.3856 -9.3841 -7.4843 -7.4832 -7.4811 -7.4787 -5.3380 -5.3222 -5.3075 -5.3025 -5.2967 -5.2961 -4.8047 -4.7529 -4.1919 -4.1664 -4.1337 -4.1267 -1.3505 -1.3501 0.1007 0.1124 0.1430 0.1444 0.7017 0.7030 0.7611 0.7615 1.5554 1.5590 1.5827 1.5828 1.6728 1.6753 2.2000 2.2001 4.7024 4.7031 6.6297 6.6478 6.8812 6.9264 6.9877 6.9975 k = 0.4519 0.2609 0.3611 ( 4034 PWs) bands (ev): -20.2835 -20.2835 -15.6163 -15.6095 -15.3749 -15.3662 -15.3605 -15.3595 -9.3757 -9.3741 -7.4845 -7.4832 -7.4809 -7.4781 -5.3412 -5.3243 -5.3075 -5.3016 -5.2962 -5.2954 -4.8179 -4.7624 -4.1866 -4.1609 -4.1277 -4.1193 -1.3559 -1.3556 0.0923 0.1050 0.1359 0.1375 0.6961 0.6975 0.7707 0.7710 1.5457 1.5519 1.5880 1.5904 1.6684 1.6712 2.1839 2.1841 4.7374 4.7381 6.6277 6.6491 6.8840 6.9306 6.9983 7.0083 k = 0.4471 0.2581 0.3768 ( 4034 PWs) bands (ev): -20.2828 -20.2828 -15.6193 -15.6121 -15.3757 -15.3663 -15.3611 -15.3598 -9.3652 -9.3634 -7.4847 -7.4832 -7.4807 -7.4775 -5.3445 -5.3267 -5.3075 -5.3007 -5.2956 -5.2948 -4.8312 -4.7724 -4.1809 -4.1552 -4.1215 -4.1117 -1.3617 -1.3614 0.0834 0.0970 0.1288 0.1307 0.6887 0.6901 0.7807 0.7810 1.5298 1.5361 1.6041 1.6062 1.6634 1.6666 2.1670 2.1673 4.7737 4.7745 6.6239 6.6486 6.8887 6.9363 7.0101 7.0199 k = 0.4423 0.2554 0.3925 ( 4033 PWs) bands (ev): -20.2821 -20.2821 -15.6224 -15.6148 -15.3765 -15.3664 -15.3617 -15.3602 -9.3542 -9.3523 -7.4850 -7.4833 -7.4804 -7.4769 -5.3481 -5.3293 -5.3075 -5.2999 -5.2949 -5.2941 -4.8445 -4.7829 -4.1749 -4.1493 -4.1150 -4.1040 -1.3677 -1.3674 0.0742 0.0886 0.1220 0.1239 0.6795 0.6809 0.7910 0.7913 1.5142 1.5205 1.6222 1.6240 1.6578 1.6614 2.1496 2.1500 4.8108 4.8116 6.6181 6.6459 6.8952 6.9436 7.0227 7.0323 k = 0.4375 0.2526 0.4082 ( 4040 PWs) bands (ev): -20.2813 -20.2813 -15.6256 -15.6177 -15.3773 -15.3666 -15.3622 -15.3605 -9.3428 -9.3408 -7.4852 -7.4833 -7.4802 -7.4763 -5.3518 -5.3321 -5.3074 -5.2991 -5.2943 -5.2934 -4.8577 -4.7937 -4.1687 -4.1433 -4.1085 -4.0963 -1.3739 -1.3736 0.0646 0.0795 0.1156 0.1174 0.6683 0.6697 0.8016 0.8018 1.5004 1.5067 1.6409 1.6420 1.6517 1.6561 2.1319 2.1325 4.8481 4.8490 6.6104 6.6412 6.9033 6.9528 7.0359 7.0451 k = 0.4327 0.2498 0.4240 ( 4042 PWs) bands (ev): -20.2806 -20.2806 -15.6289 -15.6206 -15.3780 -15.3667 -15.3628 -15.3609 -9.3312 -9.3290 -7.4855 -7.4834 -7.4798 -7.4757 -5.3557 -5.3351 -5.3073 -5.2983 -5.2937 -5.2927 -4.8707 -4.8046 -4.1623 -4.1372 -4.1018 -4.0888 -1.3801 -1.3799 0.0547 0.0701 0.1097 0.1113 0.6552 0.6565 0.8122 0.8124 1.4889 1.4953 1.6439 1.6470 1.6612 1.6636 2.1142 2.1149 4.8854 4.8864 6.6010 6.6343 6.9129 6.9637 7.0493 7.0582 k = 0.4279 0.2470 0.4397 ( 4038 PWs) bands (ev): -20.2798 -20.2798 -15.6322 -15.6237 -15.3787 -15.3669 -15.3633 -15.3612 -9.3194 -9.3171 -7.4857 -7.4835 -7.4795 -7.4751 -5.3597 -5.3383 -5.3072 -5.2975 -5.2930 -5.2920 -4.8832 -4.8153 -4.1558 -4.1311 -4.0952 -4.0815 -1.3864 -1.3862 0.0446 0.0602 0.1043 0.1057 0.6403 0.6415 0.8226 0.8228 1.4801 1.4866 1.6362 1.6401 1.6807 1.6824 2.0967 2.0975 4.9220 4.9232 6.5902 6.6255 6.9236 6.9761 7.0630 7.0715 k = 0.4231 0.2443 0.4554 ( 4046 PWs) bands (ev): -20.2791 -20.2790 -15.6355 -15.6268 -15.3793 -15.3671 -15.3639 -15.3616 -9.3076 -9.3053 -7.4860 -7.4836 -7.4791 -7.4744 -5.3638 -5.3417 -5.3070 -5.2968 -5.2924 -5.2912 -4.8951 -4.8259 -4.1493 -4.1249 -4.0886 -4.0744 -1.3925 -1.3923 0.0342 0.0499 0.0996 0.1007 0.6238 0.6249 0.8329 0.8330 1.4743 1.4807 1.6277 1.6320 1.7002 1.7017 2.0797 2.0806 4.9577 4.9590 6.5781 6.6150 6.9350 6.9897 7.0765 7.0847 k = 0.4183 0.2415 0.4711 ( 4040 PWs) bands (ev): -20.2783 -20.2783 -15.6388 -15.6299 -15.3798 -15.3674 -15.3643 -15.3619 -9.2960 -9.2936 -7.4862 -7.4838 -7.4788 -7.4738 -5.3679 -5.3453 -5.3068 -5.2961 -5.2917 -5.2905 -4.9065 -4.8361 -4.1429 -4.1187 -4.0822 -4.0677 -1.3984 -1.3983 0.0236 0.0393 0.0957 0.0964 0.6060 0.6070 0.8427 0.8428 1.4714 1.4778 1.6185 1.6231 1.7195 1.7207 2.0634 2.0644 4.9921 4.9936 6.5651 6.6032 6.9468 7.0039 7.0898 7.0978 k = 0.4135 0.2387 0.4868 ( 4048 PWs) bands (ev): -20.2776 -20.2776 -15.6419 -15.6330 -15.3803 -15.3676 -15.3647 -15.3622 -9.2847 -9.2823 -7.4864 -7.4840 -7.4784 -7.4732 -5.3721 -5.3490 -5.3066 -5.2955 -5.2910 -5.2897 -4.9170 -4.8459 -4.1367 -4.1127 -4.0761 -4.0614 -1.4040 -1.4040 0.0128 0.0284 0.0925 0.0928 0.5873 0.5881 0.8519 0.8520 1.4713 1.4777 1.6088 1.6136 1.7383 1.7392 2.0479 2.0491 5.0248 5.0265 6.5513 6.5902 6.9587 7.0184 7.1027 7.1104 k = 0.4087 0.2359 0.5025 ( 4048 PWs) bands (ev): -20.2769 -20.2769 -15.6449 -15.6360 -15.3807 -15.3679 -15.3651 -15.3625 -9.2739 -9.2714 -7.4867 -7.4842 -7.4779 -7.4726 -5.3763 -5.3529 -5.3063 -5.2949 -5.2904 -5.2889 -4.9266 -4.8551 -4.1306 -4.1068 -4.0702 -4.0555 -1.4092 -1.4092 0.0018 0.0173 0.0901 0.0902 0.5680 0.5686 0.8604 0.8605 1.4741 1.4805 1.5986 1.6037 1.7563 1.7570 2.0335 2.0348 5.0554 5.0574 6.5371 6.5764 6.9703 7.0327 7.1149 7.1225 k = 0.4038 0.2332 0.5182 ( 4054 PWs) bands (ev): -20.2762 -20.2762 -15.6477 -15.6388 -15.3810 -15.3682 -15.3654 -15.3628 -9.2637 -9.2612 -7.4869 -7.4844 -7.4775 -7.4720 -5.3805 -5.3567 -5.3060 -5.2944 -5.2897 -5.2881 -4.9354 -4.8636 -4.1249 -4.1011 -4.0646 -4.0502 -1.4140 -1.4139 -0.0094 0.0059 0.0883 0.0888 0.5485 0.5489 0.8680 0.8681 1.4795 1.4858 1.5881 1.5934 1.7734 1.7739 2.0203 2.0217 5.0838 5.0860 6.5227 6.5621 6.9814 7.0466 7.1264 7.1339 k = 0.3990 0.2304 0.5339 ( 4056 PWs) bands (ev): -20.2756 -20.2756 -15.6504 -15.6414 -15.3812 -15.3685 -15.3656 -15.3630 -9.2543 -9.2517 -7.4871 -7.4847 -7.4771 -7.4715 -5.3845 -5.3606 -5.3057 -5.2940 -5.2891 -5.2874 -4.9430 -4.8714 -4.1194 -4.0958 -4.0595 -4.0454 -1.4182 -1.4180 -0.0207 -0.0056 0.0874 0.0883 0.5293 0.5295 0.8744 0.8745 1.4872 1.4934 1.5777 1.5831 1.7894 1.7898 2.0083 2.0098 5.1096 5.1120 6.5082 6.5474 6.9917 7.0595 7.1369 7.1445 k = 0.3942 0.2276 0.5496 ( 4052 PWs) bands (ev): -20.2751 -20.2751 -15.6527 -15.6439 -15.3814 -15.3688 -15.3658 -15.3632 -9.2458 -9.2432 -7.4874 -7.4849 -7.4767 -7.4710 -5.3883 -5.3644 -5.3053 -5.2937 -5.2885 -5.2866 -4.9496 -4.8784 -4.1144 -4.0907 -4.0548 -4.0411 -1.4216 -1.4214 -0.0320 -0.0172 0.0876 0.0888 0.5107 0.5107 0.8795 0.8797 1.4971 1.5032 1.5676 1.5731 1.8041 1.8043 1.9976 1.9991 5.1326 5.1353 6.4940 6.5327 7.0010 7.0711 7.1464 7.1541 k = 0.3894 0.2248 0.5653 ( 4054 PWs) bands (ev): -20.2746 -20.2746 -15.6548 -15.6460 -15.3815 -15.3691 -15.3659 -15.3634 -9.2384 -9.2357 -7.4876 -7.4852 -7.4763 -7.4705 -5.3919 -5.3681 -5.3050 -5.2934 -5.2879 -5.2859 -4.9550 -4.8844 -4.1098 -4.0861 -4.0506 -4.0374 -1.4243 -1.4240 -0.0434 -0.0289 0.0889 0.0904 0.4928 0.4929 0.8830 0.8833 1.5090 1.5149 1.5582 1.5636 1.8175 1.8175 1.9882 1.9897 5.1527 5.1555 6.4802 6.5182 7.0091 7.0812 7.1547 7.1626 k = 0.3846 0.2221 0.5810 ( 4058 PWs) bands (ev): -20.2742 -20.2742 -15.6565 -15.6479 -15.3815 -15.3693 -15.3660 -15.3636 -9.2321 -9.2295 -7.4878 -7.4855 -7.4759 -7.4701 -5.3952 -5.3717 -5.3046 -5.2931 -5.2873 -5.2852 -4.9592 -4.8895 -4.1058 -4.0819 -4.0469 -4.0344 -1.4260 -1.4257 -0.0546 -0.0405 0.0913 0.0931 0.4760 0.4764 0.8849 0.8852 1.5225 1.5281 1.5499 1.5550 1.8291 1.8292 1.9799 1.9815 5.1695 5.1726 6.4669 6.5040 7.0159 7.0894 7.1618 7.1699 k = 0.3798 0.2193 0.5967 ( 4051 PWs) bands (ev): -20.2739 -20.2739 -15.6579 -15.6494 -15.3815 -15.3696 -15.3660 -15.3638 -9.2271 -9.2246 -7.4880 -7.4857 -7.4756 -7.4697 -5.3982 -5.3750 -5.3042 -5.2930 -5.2868 -5.2846 -4.9622 -4.8936 -4.1022 -4.0783 -4.0438 -4.0320 -1.4268 -1.4264 -0.0656 -0.0519 0.0948 0.0969 0.4606 0.4612 0.8848 0.8853 1.5374 1.5393 1.5465 1.5478 1.8391 1.8392 1.9729 1.9744 5.1830 5.1862 6.4543 6.4904 7.0212 7.0955 7.1675 7.1759 k = 0.3750 0.2165 0.6124 ( 4065 PWs) bands (ev): -20.2737 -20.2736 -15.6588 -15.6505 -15.3814 -15.3699 -15.3660 -15.3639 -9.2236 -9.2211 -7.4882 -7.4860 -7.4753 -7.4694 -5.4008 -5.3781 -5.3038 -5.2929 -5.2863 -5.2840 -4.9639 -4.8967 -4.0993 -4.0752 -4.0413 -4.0302 -1.4265 -1.4260 -0.0763 -0.0629 0.0995 0.1019 0.4468 0.4475 0.8827 0.8833 1.5359 1.5415 1.5542 1.5604 1.8473 1.8474 1.9670 1.9685 5.1929 5.1963 6.4425 6.4774 7.0249 7.0993 7.1719 7.1805 k = 0.6250-0.0722 0.4082 ( 4065 PWs) bands (ev): -20.2737 -20.2736 -15.6588 -15.6505 -15.3814 -15.3699 -15.3660 -15.3640 -9.2236 -9.2211 -7.4882 -7.4860 -7.4753 -7.4694 -5.4008 -5.3781 -5.3038 -5.2929 -5.2863 -5.2840 -4.9639 -4.8967 -4.0993 -4.0753 -4.0413 -4.0302 -1.4265 -1.4260 -0.0763 -0.0630 0.0996 0.1019 0.4467 0.4475 0.8827 0.8834 1.5358 1.5415 1.5543 1.5606 1.8473 1.8474 1.9668 1.9683 5.1929 5.1962 6.4425 6.4774 7.0249 7.0993 7.1719 7.1805 k = 0.6167-0.0866 0.4082 ( 4065 PWs) bands (ev): -20.2734 -20.2734 -15.6599 -15.6519 -15.3811 -15.3703 -15.3659 -15.3641 -9.2193 -9.2169 -7.4886 -7.4866 -7.4747 -7.4690 -5.4049 -5.3831 -5.3031 -5.2928 -5.2856 -5.2830 -4.9653 -4.9008 -4.0949 -4.0707 -4.0376 -4.0279 -1.4244 -1.4239 -0.0938 -0.0812 0.1089 0.1116 0.4238 0.4247 0.8771 0.8780 1.5283 1.5335 1.5842 1.5901 1.8594 1.8596 1.9576 1.9591 5.2060 5.2095 6.4229 6.4554 7.0297 7.1026 7.1782 7.1868 k = 0.6083-0.1010 0.4082 ( 4069 PWs) bands (ev): -20.2731 -20.2731 -15.6608 -15.6532 -15.3809 -15.3707 -15.3658 -15.3643 -9.2158 -9.2135 -7.4889 -7.4871 -7.4742 -7.4686 -5.4088 -5.3880 -5.3025 -5.2929 -5.2848 -5.2821 -4.9658 -4.9043 -4.0908 -4.0665 -4.0342 -4.0259 -1.4215 -1.4209 -0.1103 -0.0983 0.1184 0.1214 0.4004 0.4017 0.8711 0.8723 1.5216 1.5264 1.6151 1.6207 1.8707 1.8710 1.9487 1.9501 5.2171 5.2207 6.4032 6.4334 7.0339 7.1039 7.1843 7.1924 k = 0.6000-0.1155 0.4082 ( 4079 PWs) bands (ev): -20.2730 -20.2730 -15.6615 -15.6543 -15.3805 -15.3710 -15.3657 -15.3644 -9.2131 -9.2109 -7.4892 -7.4876 -7.4736 -7.4682 -5.4124 -5.3928 -5.3019 -5.2929 -5.2841 -5.2813 -4.9655 -4.9074 -4.0869 -4.0628 -4.0310 -4.0241 -1.4178 -1.4172 -0.1256 -0.1143 0.1280 0.1311 0.3772 0.3787 0.8649 0.8663 1.5157 1.5202 1.6464 1.6517 1.8811 1.8815 1.9402 1.9414 5.2262 5.2298 6.3839 6.4118 7.0375 7.1035 7.1903 7.1973 k = 0.5917-0.1299 0.4082 ( 4069 PWs) bands (ev): -20.2728 -20.2728 -15.6619 -15.6552 -15.3802 -15.3714 -15.3655 -15.3645 -9.2110 -9.2089 -7.4896 -7.4881 -7.4731 -7.4680 -5.4158 -5.3974 -5.3013 -5.2931 -5.2833 -5.2805 -4.9645 -4.9101 -4.0832 -4.0595 -4.0281 -4.0225 -1.4137 -1.4130 -0.1397 -0.1291 0.1374 0.1407 0.3544 0.3562 0.8586 0.8601 1.5107 1.5148 1.6776 1.6826 1.8906 1.8911 1.9321 1.9332 5.2335 5.2370 6.3652 6.3908 7.0406 7.1018 7.1959 7.2017 k = 0.5833-0.1443 0.4082 ( 4065 PWs) bands (ev): -20.2727 -20.2727 -15.6622 -15.6560 -15.3798 -15.3718 -15.3654 -15.3646 -9.2095 -9.2075 -7.4899 -7.4886 -7.4726 -7.4677 -5.4188 -5.4018 -5.3008 -5.2932 -5.2826 -5.2798 -4.9630 -4.9125 -4.0797 -4.0568 -4.0254 -4.0211 -1.4091 -1.4085 -0.1525 -0.1427 0.1465 0.1500 0.3324 0.3344 0.8521 0.8539 1.5065 1.5102 1.7081 1.7127 1.8993 1.8998 1.9246 1.9255 5.2391 5.2425 6.3475 6.3708 7.0432 7.0990 7.2011 7.2056 k = 0.5750-0.1588 0.4082 ( 4061 PWs) bands (ev): -20.2727 -20.2727 -15.6624 -15.6566 -15.3793 -15.3721 -15.3652 -15.3646 -9.2084 -9.2066 -7.4902 -7.4891 -7.4720 -7.4675 -5.4215 -5.4060 -5.3003 -5.2934 -5.2818 -5.2792 -4.9610 -4.9146 -4.0765 -4.0546 -4.0229 -4.0197 -1.4044 -1.4037 -0.1640 -0.1550 0.1552 0.1588 0.3116 0.3137 0.8458 0.8476 1.5031 1.5064 1.7374 1.7417 1.9068 1.9074 1.9178 1.9185 5.2431 5.2464 6.3310 6.3520 7.0455 7.0956 7.2058 7.2090 k = 0.5667-0.1732 0.4082 ( 4063 PWs) bands (ev): -20.2726 -20.2726 -15.6624 -15.6572 -15.3789 -15.3725 -15.3651 -15.3646 -9.2077 -9.2061 -7.4905 -7.4895 -7.4715 -7.4674 -5.4239 -5.4099 -5.2998 -5.2937 -5.2812 -5.2786 -4.9585 -4.9167 -4.0734 -4.0529 -4.0208 -4.0185 -1.3996 -1.3990 -0.1742 -0.1660 0.1633 0.1668 0.2923 0.2946 0.8397 0.8415 1.5003 1.5032 1.7651 1.7690 1.9092 1.9104 1.9159 1.9159 5.2458 5.2489 6.3159 6.3346 7.0475 7.0917 7.2100 7.2121 k = 0.5583-0.1876 0.4082 ( 4067 PWs) bands (ev): -20.2726 -20.2726 -15.6623 -15.6577 -15.3784 -15.3728 -15.3650 -15.3647 -9.2073 -9.2059 -7.4908 -7.4899 -7.4710 -7.4674 -5.4259 -5.4135 -5.2993 -5.2940 -5.2805 -5.2782 -4.9558 -4.9187 -4.0706 -4.0517 -4.0188 -4.0173 -1.3949 -1.3944 -0.1830 -0.1757 0.1705 0.1740 0.2748 0.2772 0.8339 0.8356 1.4980 1.5006 1.7907 1.7943 1.9042 1.9050 1.9212 1.9214 5.2474 5.2502 6.3024 6.3188 7.0492 7.0876 7.2136 7.2148 k = 0.5500-0.2021 0.4082 ( 4063 PWs) bands (ev): -20.2726 -20.2726 -15.6622 -15.6582 -15.3780 -15.3732 -15.3649 -15.3647 -9.2071 -9.2059 -7.4910 -7.4903 -7.4705 -7.4673 -5.4275 -5.4167 -5.2988 -5.2943 -5.2799 -5.2778 -4.9529 -4.9206 -4.0679 -4.0511 -4.0172 -4.0162 -1.3906 -1.3900 -0.1906 -0.1842 0.1766 0.1800 0.2597 0.2621 0.8286 0.8302 1.4963 1.4985 1.8139 1.8170 1.8991 1.8998 1.9264 1.9266 5.2482 5.2507 6.2907 6.3047 7.0508 7.0834 7.2167 7.2172 k = 0.5417-0.2165 0.4082 ( 4058 PWs) bands (ev): -20.2726 -20.2726 -15.6620 -15.6586 -15.3775 -15.3736 -15.3648 -15.3646 -9.2071 -9.2060 -7.4912 -7.4906 -7.4701 -7.4674 -5.4288 -5.4197 -5.2984 -5.2946 -5.2793 -5.2775 -4.9498 -4.9226 -4.0654 -4.0509 -4.0158 -4.0152 -1.3866 -1.3861 -0.1968 -0.1914 0.1812 0.1844 0.2474 0.2497 0.8238 0.8253 1.4950 1.4968 1.8342 1.8369 1.8947 1.8951 1.9308 1.9311 5.2483 5.2505 6.2808 6.2925 7.0523 7.0792 7.2192 7.2192 k = 0.5333-0.2309 0.4082 ( 4056 PWs) bands (ev): -20.2726 -20.2726 -15.6617 -15.6590 -15.3771 -15.3739 -15.3647 -15.3646 -9.2071 -9.2062 -7.4913 -7.4909 -7.4697 -7.4674 -5.4296 -5.4223 -5.2980 -5.2949 -5.2788 -5.2773 -4.9466 -4.9247 -4.0630 -4.0511 -4.0146 -4.0144 -1.3831 -1.3827 -0.2017 -0.1973 0.1841 0.1868 0.2382 0.2403 0.8198 0.8210 1.4940 1.4955 1.8513 1.8536 1.8911 1.8913 1.9345 1.9348 5.2481 5.2498 6.2728 6.2822 7.0539 7.0752 7.2210 7.2212 k = 0.5250-0.2454 0.4082 ( 4056 PWs) bands (ev): -20.2726 -20.2726 -15.6614 -15.6594 -15.3766 -15.3743 -15.3646 -15.3646 -9.2071 -9.2065 -7.4915 -7.4911 -7.4692 -7.4676 -5.4301 -5.4245 -5.2975 -5.2953 -5.2784 -5.2772 -4.9435 -4.9270 -4.0608 -4.0517 -4.0137 -4.0136 -1.3803 -1.3800 -0.2053 -0.2020 0.1852 0.1873 0.2324 0.2341 0.8166 0.8176 1.4934 1.4945 1.8648 1.8667 1.8883 1.8884 1.9374 1.9376 5.2477 5.2490 6.2668 6.2738 7.0556 7.0715 7.2224 7.2227 k = 0.5167-0.2598 0.4082 ( 4064 PWs) bands (ev): -20.2726 -20.2726 -15.6611 -15.6597 -15.3762 -15.3746 -15.3646 -15.3646 -9.2072 -9.2067 -7.4915 -7.4913 -7.4689 -7.4678 -5.4301 -5.4264 -5.2971 -5.2956 -5.2780 -5.2772 -4.9404 -4.9293 -4.0588 -4.0526 -4.0131 -4.0131 -1.3782 -1.3780 -0.2077 -0.2055 0.1851 0.1864 0.2295 0.2305 0.8143 0.8150 1.4931 1.4938 1.8742 1.8759 1.8865 1.8869 1.9395 1.9396 5.2473 5.2482 6.2629 6.2675 7.0575 7.0680 7.2234 7.2237 k = 0.5083-0.2742 0.4082 ( 4076 PWs) bands (ev): -20.2726 -20.2726 -15.6608 -15.6601 -15.3758 -15.3750 -15.3646 -15.3646 -9.2072 -9.2070 -7.4915 -7.4914 -7.4685 -7.4680 -5.4298 -5.4279 -5.2967 -5.2960 -5.2777 -5.2773 -4.9374 -4.9319 -4.0569 -4.0538 -4.0128 -4.0128 -1.3769 -1.3768 -0.2089 -0.2078 0.1845 0.1852 0.2283 0.2288 0.8129 0.8133 1.4929 1.4933 1.8792 1.8803 1.8864 1.8868 1.9407 1.9408 5.2471 5.2475 6.2609 6.2633 7.0596 7.0649 7.2241 7.2243 k = 0.5000-0.2887 0.4082 ( 4088 PWs) bands (ev): -20.2726 -20.2726 -15.6604 -15.6604 -15.3754 -15.3754 -15.3646 -15.3646 -9.2071 -9.2071 -7.4915 -7.4915 -7.4682 -7.4682 -5.4290 -5.4290 -5.2964 -5.2964 -5.2774 -5.2774 -4.9346 -4.9346 -4.0553 -4.0553 -4.0126 -4.0126 -1.3765 -1.3765 -0.2089 -0.2089 0.1845 0.1845 0.2282 0.2282 0.8126 0.8126 1.4930 1.4930 1.8807 1.8807 1.8872 1.8872 1.9412 1.9412 5.2471 5.2471 6.2611 6.2611 7.0621 7.0621 7.2244 7.2244 Writing output data file TlClO4.save init_run : 0.99s CPU 0.60s WALL ( 1 calls) electrons : 317.68s CPU 223.55s WALL ( 1 calls) Called by init_run: wfcinit : 0.02s CPU 0.02s WALL ( 1 calls) potinit : 0.15s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 317.67s CPU 223.54s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.21s CPU 0.12s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.29s CPU 0.35s WALL ( 280 calls) cegterg : 289.01s CPU 206.58s WALL ( 526 calls) Called by sum_band: Called by *egterg: h_psi : 192.74s CPU 120.96s WALL ( 9252 calls) s_psi : 7.43s CPU 5.06s WALL ( 9252 calls) g_psi : 0.34s CPU 0.26s WALL ( 8446 calls) cdiaghg : 86.14s CPU 72.92s WALL ( 8726 calls) cegterg:over : 10.32s CPU 7.58s WALL ( 8446 calls) cegterg:upda : 8.30s CPU 6.66s WALL ( 8446 calls) cegterg:last : 3.93s CPU 3.16s WALL ( 1314 calls) cdiaghg:chol : 4.48s CPU 4.06s WALL ( 8726 calls) cdiaghg:inve : 3.15s CPU 2.64s WALL ( 8726 calls) cdiaghg:para : 4.80s CPU 4.13s WALL ( 17452 calls) Called by h_psi: h_psi:vloc : 174.02s CPU 107.68s WALL ( 9252 calls) h_psi:vnl : 18.28s CPU 13.01s WALL ( 9252 calls) add_vuspsi : 9.84s CPU 6.82s WALL ( 9252 calls) General routines calbec : 8.38s CPU 6.15s WALL ( 9252 calls) fft : 0.07s CPU 0.04s WALL ( 19 calls) ffts : 0.02s CPU 0.01s WALL ( 4 calls) fftw : 164.33s CPU 100.77s WALL ( 848228 calls) interpolate : 0.03s CPU 0.01s WALL ( 4 calls) davcio : 0.30s CPU 0.65s WALL ( 560 calls) Parallel routines fft_scatter : 58.79s CPU 41.12s WALL ( 848251 calls) PWSCF : 5m32.80s CPU 4m 9.30s WALL This run was terminated on: 15:47: 7 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=