Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:43:20 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: ./NClO4.save/ 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 64 37 10 2050 899 137 Max 65 38 11 2053 916 143 Sum 2335 1345 379 73889 32647 5029 bravais-lattice index = 14 lattice parameter (alat) = 10.1955 a.u. unit-cell volume = 749.3939 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 44 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)= 10.195496 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 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 PseudoPot. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Cl 7.00 35.45300 Cl( 1.00) N 5.00 14.00670 N( 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 0.0476190 0.5476190), 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 0.2023809 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 0.7329545), 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 0.2982954 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 0.3579546), wk = 0.0035714 k( 106) = ( 0.1704546 0.1704545 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 0.2788461 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 0.4663461 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 0.5961538), 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 0.4038461 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 0.7211538), 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: 73889 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 32647 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 238, 44) NL pseudopotentials 0.19 Mb ( 119, 104) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2051) G-vector shells 0.00 Mb ( 506) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.64 Mb ( 238, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.14 Mb ( 104, 2, 44) Check: negative/imaginary core charge= -0.000005 0.000000 The potential is recalculated from file : ./NClO4.save/charge-density.dat Starting wfc are 48 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.7 secs Computing kpt #: 2 total cpu time spent up to now is 3.3 secs Computing kpt #: 3 total cpu time spent up to now is 4.0 secs Computing kpt #: 4 total cpu time spent up to now is 4.8 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 6.3 secs Computing kpt #: 7 total cpu time spent up to now is 7.1 secs Computing kpt #: 8 total cpu time spent up to now is 7.8 secs Computing kpt #: 9 total cpu time spent up to now is 8.6 secs Computing kpt #: 10 total cpu time spent up to now is 9.5 secs Computing kpt #: 11 total cpu time spent up to now is 10.2 secs Computing kpt #: 12 total cpu time spent up to now is 10.8 secs Computing kpt #: 13 total cpu time spent up to now is 11.4 secs Computing kpt #: 14 total cpu time spent up to now is 12.1 secs Computing kpt #: 15 total cpu time spent up to now is 12.6 secs Computing kpt #: 16 total cpu time spent up to now is 13.2 secs Computing kpt #: 17 total cpu time spent up to now is 13.8 secs Computing kpt #: 18 total cpu time spent up to now is 14.4 secs Computing kpt #: 19 total cpu time spent up to now is 14.9 secs Computing kpt #: 20 total cpu time spent up to now is 15.5 secs Computing kpt #: 21 total cpu time spent up to now is 16.2 secs Computing kpt #: 22 total cpu time spent up to now is 16.7 secs Computing kpt #: 23 total cpu time spent up to now is 17.2 secs Computing kpt #: 24 total cpu time spent up to now is 17.8 secs Computing kpt #: 25 total cpu time spent up to now is 18.3 secs Computing kpt #: 26 total cpu time spent up to now is 18.9 secs Computing kpt #: 27 total cpu time spent up to now is 19.4 secs Computing kpt #: 28 total cpu time spent up to now is 19.9 secs Computing kpt #: 29 total cpu time spent up to now is 20.5 secs Computing kpt #: 30 total cpu time spent up to now is 21.0 secs Computing kpt #: 31 total cpu time spent up to now is 21.6 secs Computing kpt #: 32 total cpu time spent up to now is 22.1 secs Computing kpt #: 33 total cpu time spent up to now is 22.7 secs Computing kpt #: 34 total cpu time spent up to now is 23.2 secs Computing kpt #: 35 total cpu time spent up to now is 23.8 secs Computing kpt #: 36 total cpu time spent up to now is 24.4 secs Computing kpt #: 37 total cpu time spent up to now is 25.0 secs Computing kpt #: 38 total cpu time spent up to now is 25.6 secs Computing kpt #: 39 total cpu time spent up to now is 26.2 secs Computing kpt #: 40 total cpu time spent up to now is 26.8 secs Computing kpt #: 41 total cpu time spent up to now is 27.4 secs Computing kpt #: 42 total cpu time spent up to now is 27.9 secs Computing kpt #: 43 total cpu time spent up to now is 28.6 secs Computing kpt #: 44 total cpu time spent up to now is 29.2 secs Computing kpt #: 45 total cpu time spent up to now is 29.8 secs Computing kpt #: 46 total cpu time spent up to now is 30.3 secs Computing kpt #: 47 total cpu time spent up to now is 31.0 secs Computing kpt #: 48 total cpu time spent up to now is 31.5 secs Computing kpt #: 49 total cpu time spent up to now is 32.1 secs Computing kpt #: 50 total cpu time spent up to now is 32.6 secs Computing kpt #: 51 total cpu time spent up to now is 33.2 secs Computing kpt #: 52 total cpu time spent up to now is 33.9 secs Computing kpt #: 53 total cpu time spent up to now is 34.5 secs Computing kpt #: 54 total cpu time spent up to now is 35.1 secs Computing kpt #: 55 total cpu time spent up to now is 35.6 secs Computing kpt #: 56 total cpu time spent up to now is 36.2 secs Computing kpt #: 57 total cpu time spent up to now is 36.9 secs Computing kpt #: 58 total cpu time spent up to now is 37.5 secs Computing kpt #: 59 total cpu time spent up to now is 38.0 secs Computing kpt #: 60 total cpu time spent up to now is 38.6 secs Computing kpt #: 61 total cpu time spent up to now is 39.2 secs Computing kpt #: 62 total cpu time spent up to now is 39.8 secs Computing kpt #: 63 total cpu time spent up to now is 40.4 secs Computing kpt #: 64 total cpu time spent up to now is 41.0 secs Computing kpt #: 65 total cpu time spent up to now is 41.6 secs Computing kpt #: 66 total cpu time spent up to now is 42.3 secs Computing kpt #: 67 total cpu time spent up to now is 42.8 secs Computing kpt #: 68 total cpu time spent up to now is 43.4 secs Computing kpt #: 69 total cpu time spent up to now is 44.0 secs Computing kpt #: 70 total cpu time spent up to now is 44.5 secs Computing kpt #: 71 total cpu time spent up to now is 45.1 secs Computing kpt #: 72 total cpu time spent up to now is 45.7 secs Computing kpt #: 73 total cpu time spent up to now is 46.2 secs Computing kpt #: 74 total cpu time spent up to now is 46.8 secs Computing kpt #: 75 total cpu time spent up to now is 47.4 secs Computing kpt #: 76 total cpu time spent up to now is 48.0 secs Computing kpt #: 77 total cpu time spent up to now is 48.6 secs Computing kpt #: 78 total cpu time spent up to now is 49.1 secs Computing kpt #: 79 total cpu time spent up to now is 49.8 secs Computing kpt #: 80 total cpu time spent up to now is 50.4 secs Computing kpt #: 81 total cpu time spent up to now is 51.0 secs Computing kpt #: 82 total cpu time spent up to now is 51.6 secs Computing kpt #: 83 total cpu time spent up to now is 52.2 secs Computing kpt #: 84 total cpu time spent up to now is 52.8 secs Computing kpt #: 85 total cpu time spent up to now is 53.3 secs Computing kpt #: 86 total cpu time spent up to now is 53.9 secs Computing kpt #: 87 total cpu time spent up to now is 54.5 secs Computing kpt #: 88 total cpu time spent up to now is 55.1 secs Computing kpt #: 89 total cpu time spent up to now is 55.6 secs Computing kpt #: 90 total cpu time spent up to now is 56.1 secs Computing kpt #: 91 total cpu time spent up to now is 56.7 secs Computing kpt #: 92 total cpu time spent up to now is 57.4 secs Computing kpt #: 93 total cpu time spent up to now is 58.1 secs Computing kpt #: 94 total cpu time spent up to now is 58.8 secs Computing kpt #: 95 total cpu time spent up to now is 59.6 secs Computing kpt #: 96 total cpu time spent up to now is 60.4 secs Computing kpt #: 97 total cpu time spent up to now is 61.2 secs Computing kpt #: 98 total cpu time spent up to now is 62.0 secs Computing kpt #: 99 total cpu time spent up to now is 62.7 secs Computing kpt #: 100 total cpu time spent up to now is 63.5 secs Computing kpt #: 101 total cpu time spent up to now is 64.2 secs Computing kpt #: 102 total cpu time spent up to now is 65.2 secs Computing kpt #: 103 total cpu time spent up to now is 66.0 secs Computing kpt #: 104 total cpu time spent up to now is 66.8 secs Computing kpt #: 105 total cpu time spent up to now is 67.6 secs Computing kpt #: 106 total cpu time spent up to now is 68.4 secs Computing kpt #: 107 total cpu time spent up to now is 69.2 secs Computing kpt #: 108 total cpu time spent up to now is 69.9 secs Computing kpt #: 109 total cpu time spent up to now is 70.7 secs Computing kpt #: 110 total cpu time spent up to now is 71.4 secs Computing kpt #: 111 total cpu time spent up to now is 72.2 secs Computing kpt #: 112 total cpu time spent up to now is 72.9 secs Computing kpt #: 113 total cpu time spent up to now is 73.6 secs Computing kpt #: 114 total cpu time spent up to now is 74.5 secs Computing kpt #: 115 total cpu time spent up to now is 75.3 secs Computing kpt #: 116 total cpu time spent up to now is 76.1 secs Computing kpt #: 117 total cpu time spent up to now is 76.9 secs Computing kpt #: 118 total cpu time spent up to now is 77.6 secs Computing kpt #: 119 total cpu time spent up to now is 78.5 secs Computing kpt #: 120 total cpu time spent up to now is 79.2 secs Computing kpt #: 121 total cpu time spent up to now is 80.0 secs Computing kpt #: 122 total cpu time spent up to now is 80.7 secs Computing kpt #: 123 total cpu time spent up to now is 81.3 secs Computing kpt #: 124 total cpu time spent up to now is 81.9 secs Computing kpt #: 125 total cpu time spent up to now is 82.5 secs Computing kpt #: 126 total cpu time spent up to now is 83.2 secs Computing kpt #: 127 total cpu time spent up to now is 83.9 secs Computing kpt #: 128 total cpu time spent up to now is 84.5 secs Computing kpt #: 129 total cpu time spent up to now is 85.1 secs Computing kpt #: 130 total cpu time spent up to now is 85.7 secs Computing kpt #: 131 total cpu time spent up to now is 86.5 secs Computing kpt #: 132 total cpu time spent up to now is 87.3 secs Computing kpt #: 133 total cpu time spent up to now is 88.0 secs Computing kpt #: 134 total cpu time spent up to now is 88.9 secs Computing kpt #: 135 total cpu time spent up to now is 89.7 secs Computing kpt #: 136 total cpu time spent up to now is 90.4 secs Computing kpt #: 137 total cpu time spent up to now is 91.2 secs Computing kpt #: 138 total cpu time spent up to now is 92.0 secs Computing kpt #: 139 total cpu time spent up to now is 92.8 secs Computing kpt #: 140 total cpu time spent up to now is 93.6 secs Computing kpt #: 141 total cpu time spent up to now is 94.3 secs Computing kpt #: 142 total cpu time spent up to now is 95.1 secs Computing kpt #: 143 total cpu time spent up to now is 95.8 secs Computing kpt #: 144 total cpu time spent up to now is 96.5 secs Computing kpt #: 145 total cpu time spent up to now is 97.2 secs Computing kpt #: 146 total cpu time spent up to now is 98.0 secs Computing kpt #: 147 total cpu time spent up to now is 98.6 secs Computing kpt #: 148 total cpu time spent up to now is 99.2 secs Computing kpt #: 149 total cpu time spent up to now is 99.9 secs Computing kpt #: 150 total cpu time spent up to now is 100.4 secs Computing kpt #: 151 total cpu time spent up to now is 101.1 secs Computing kpt #: 152 total cpu time spent up to now is 101.7 secs Computing kpt #: 153 total cpu time spent up to now is 102.3 secs Computing kpt #: 154 total cpu time spent up to now is 103.1 secs Computing kpt #: 155 total cpu time spent up to now is 103.8 secs Computing kpt #: 156 total cpu time spent up to now is 104.4 secs Computing kpt #: 157 total cpu time spent up to now is 105.0 secs Computing kpt #: 158 total cpu time spent up to now is 105.9 secs Computing kpt #: 159 total cpu time spent up to now is 106.5 secs Computing kpt #: 160 total cpu time spent up to now is 107.1 secs Computing kpt #: 161 total cpu time spent up to now is 107.9 secs Computing kpt #: 162 total cpu time spent up to now is 108.6 secs Computing kpt #: 163 total cpu time spent up to now is 109.3 secs Computing kpt #: 164 total cpu time spent up to now is 109.9 secs Computing kpt #: 165 total cpu time spent up to now is 110.5 secs Computing kpt #: 166 total cpu time spent up to now is 111.3 secs Computing kpt #: 167 total cpu time spent up to now is 111.8 secs Computing kpt #: 168 total cpu time spent up to now is 112.4 secs Computing kpt #: 169 total cpu time spent up to now is 113.2 secs Computing kpt #: 170 total cpu time spent up to now is 113.9 secs Computing kpt #: 171 total cpu time spent up to now is 114.6 secs Computing kpt #: 172 total cpu time spent up to now is 115.4 secs Computing kpt #: 173 total cpu time spent up to now is 116.0 secs Computing kpt #: 174 total cpu time spent up to now is 116.5 secs Computing kpt #: 175 total cpu time spent up to now is 117.1 secs Computing kpt #: 176 total cpu time spent up to now is 117.6 secs Computing kpt #: 177 total cpu time spent up to now is 118.2 secs Computing kpt #: 178 total cpu time spent up to now is 118.8 secs Computing kpt #: 179 total cpu time spent up to now is 119.5 secs Computing kpt #: 180 total cpu time spent up to now is 120.2 secs Computing kpt #: 181 total cpu time spent up to now is 121.0 secs Computing kpt #: 182 total cpu time spent up to now is 121.7 secs Computing kpt #: 183 total cpu time spent up to now is 122.4 secs Computing kpt #: 184 total cpu time spent up to now is 123.2 secs Computing kpt #: 185 total cpu time spent up to now is 123.9 secs Computing kpt #: 186 total cpu time spent up to now is 124.4 secs Computing kpt #: 187 total cpu time spent up to now is 125.0 secs Computing kpt #: 188 total cpu time spent up to now is 125.6 secs Computing kpt #: 189 total cpu time spent up to now is 126.2 secs Computing kpt #: 190 total cpu time spent up to now is 126.8 secs Computing kpt #: 191 total cpu time spent up to now is 127.5 secs Computing kpt #: 192 total cpu time spent up to now is 128.0 secs Computing kpt #: 193 total cpu time spent up to now is 128.6 secs Computing kpt #: 194 total cpu time spent up to now is 129.2 secs Computing kpt #: 195 total cpu time spent up to now is 129.8 secs Computing kpt #: 196 total cpu time spent up to now is 130.4 secs Computing kpt #: 197 total cpu time spent up to now is 131.0 secs Computing kpt #: 198 total cpu time spent up to now is 131.6 secs Computing kpt #: 199 total cpu time spent up to now is 132.1 secs Computing kpt #: 200 total cpu time spent up to now is 132.7 secs Computing kpt #: 201 total cpu time spent up to now is 133.2 secs Computing kpt #: 202 total cpu time spent up to now is 133.8 secs Computing kpt #: 203 total cpu time spent up to now is 134.5 secs Computing kpt #: 204 total cpu time spent up to now is 135.1 secs Computing kpt #: 205 total cpu time spent up to now is 135.7 secs Computing kpt #: 206 total cpu time spent up to now is 136.3 secs Computing kpt #: 207 total cpu time spent up to now is 136.9 secs Computing kpt #: 208 total cpu time spent up to now is 137.4 secs Computing kpt #: 209 total cpu time spent up to now is 138.0 secs Computing kpt #: 210 total cpu time spent up to now is 138.6 secs Computing kpt #: 211 total cpu time spent up to now is 139.1 secs Computing kpt #: 212 total cpu time spent up to now is 139.7 secs Computing kpt #: 213 total cpu time spent up to now is 140.3 secs Computing kpt #: 214 total cpu time spent up to now is 140.8 secs Computing kpt #: 215 total cpu time spent up to now is 141.4 secs Computing kpt #: 216 total cpu time spent up to now is 142.0 secs Computing kpt #: 217 total cpu time spent up to now is 142.5 secs Computing kpt #: 218 total cpu time spent up to now is 143.2 secs Computing kpt #: 219 total cpu time spent up to now is 143.8 secs Computing kpt #: 220 total cpu time spent up to now is 144.4 secs Computing kpt #: 221 total cpu time spent up to now is 145.0 secs Computing kpt #: 222 total cpu time spent up to now is 145.6 secs Computing kpt #: 223 total cpu time spent up to now is 146.4 secs Computing kpt #: 224 total cpu time spent up to now is 147.0 secs Computing kpt #: 225 total cpu time spent up to now is 147.5 secs Computing kpt #: 226 total cpu time spent up to now is 148.1 secs Computing kpt #: 227 total cpu time spent up to now is 148.7 secs Computing kpt #: 228 total cpu time spent up to now is 149.4 secs Computing kpt #: 229 total cpu time spent up to now is 150.1 secs Computing kpt #: 230 total cpu time spent up to now is 150.8 secs Computing kpt #: 231 total cpu time spent up to now is 151.6 secs Computing kpt #: 232 total cpu time spent up to now is 152.4 secs Computing kpt #: 233 total cpu time spent up to now is 153.1 secs Computing kpt #: 234 total cpu time spent up to now is 153.7 secs Computing kpt #: 235 total cpu time spent up to now is 154.2 secs Computing kpt #: 236 total cpu time spent up to now is 154.8 secs Computing kpt #: 237 total cpu time spent up to now is 155.5 secs Computing kpt #: 238 total cpu time spent up to now is 156.1 secs Computing kpt #: 239 total cpu time spent up to now is 156.7 secs Computing kpt #: 240 total cpu time spent up to now is 157.3 secs Computing kpt #: 241 total cpu time spent up to now is 158.0 secs Computing kpt #: 242 total cpu time spent up to now is 158.8 secs Computing kpt #: 243 total cpu time spent up to now is 159.5 secs Computing kpt #: 244 total cpu time spent up to now is 160.3 secs Computing kpt #: 245 total cpu time spent up to now is 161.0 secs Computing kpt #: 246 total cpu time spent up to now is 161.7 secs Computing kpt #: 247 total cpu time spent up to now is 162.4 secs Computing kpt #: 248 total cpu time spent up to now is 163.0 secs Computing kpt #: 249 total cpu time spent up to now is 163.6 secs Computing kpt #: 250 total cpu time spent up to now is 164.3 secs Computing kpt #: 251 total cpu time spent up to now is 164.8 secs Computing kpt #: 252 total cpu time spent up to now is 165.6 secs Computing kpt #: 253 total cpu time spent up to now is 166.4 secs Computing kpt #: 254 total cpu time spent up to now is 167.1 secs Computing kpt #: 255 total cpu time spent up to now is 167.8 secs Computing kpt #: 256 total cpu time spent up to now is 168.5 secs Computing kpt #: 257 total cpu time spent up to now is 169.2 secs Computing kpt #: 258 total cpu time spent up to now is 170.0 secs Computing kpt #: 259 total cpu time spent up to now is 170.7 secs Computing kpt #: 260 total cpu time spent up to now is 171.2 secs Computing kpt #: 261 total cpu time spent up to now is 171.8 secs Computing kpt #: 262 total cpu time spent up to now is 172.4 secs Computing kpt #: 263 total cpu time spent up to now is 172.9 secs Computing kpt #: 264 total cpu time spent up to now is 173.5 secs Computing kpt #: 265 total cpu time spent up to now is 174.1 secs Computing kpt #: 266 total cpu time spent up to now is 174.7 secs Computing kpt #: 267 total cpu time spent up to now is 175.2 secs Computing kpt #: 268 total cpu time spent up to now is 176.0 secs Computing kpt #: 269 total cpu time spent up to now is 176.5 secs Computing kpt #: 270 total cpu time spent up to now is 177.1 secs Computing kpt #: 271 total cpu time spent up to now is 177.6 secs Computing kpt #: 272 total cpu time spent up to now is 178.2 secs Computing kpt #: 273 total cpu time spent up to now is 178.8 secs Computing kpt #: 274 total cpu time spent up to now is 179.4 secs Computing kpt #: 275 total cpu time spent up to now is 180.0 secs Computing kpt #: 276 total cpu time spent up to now is 180.6 secs Computing kpt #: 277 total cpu time spent up to now is 181.2 secs Computing kpt #: 278 total cpu time spent up to now is 181.8 secs Computing kpt #: 279 total cpu time spent up to now is 182.4 secs Computing kpt #: 280 total cpu time spent up to now is 182.9 secs ethr = 2.78E-08, avg # of iterations = 26.6 total cpu time spent up to now is 182.9 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4015 PWs) bands (ev): -23.7486 -23.7486 -18.8657 -18.8657 -18.8499 -18.8499 -18.8498 -18.8498 -13.5983 -13.5983 -12.8787 -12.8787 -7.7997 -7.7997 -7.7398 -7.7398 -7.7397 -7.7397 -3.1643 -3.1643 -3.1643 -3.1643 -2.6930 -2.6930 -2.6608 -2.6608 -2.6608 -2.6608 -1.2909 -1.2909 -1.2682 -1.2682 -1.2682 -1.2682 -1.2258 -1.2258 -1.2058 -1.2058 -1.2058 -1.2058 0.0220 0.0220 2.9160 2.9160 k = 0.0119-0.0069 0.0097 ( 4031 PWs) bands (ev): -23.7486 -23.7486 -18.8659 -18.8659 -18.8502 -18.8502 -18.8499 -18.8499 -13.5973 -13.5973 -12.8787 -12.8787 -7.7997 -7.7997 -7.7402 -7.7402 -7.7394 -7.7394 -3.1651 -3.1651 -3.1638 -3.1638 -2.6937 -2.6937 -2.6616 -2.6616 -2.6614 -2.6614 -1.2912 -1.2912 -1.2686 -1.2686 -1.2684 -1.2684 -1.2262 -1.2262 -1.2065 -1.2064 -1.2062 -1.2061 0.0247 0.0247 2.9167 2.9167 k = 0.0238-0.0137 0.0194 ( 4047 PWs) bands (ev): -23.7483 -23.7483 -18.8664 -18.8664 -18.8510 -18.8510 -18.8500 -18.8500 -13.5944 -13.5944 -12.8788 -12.8788 -7.7999 -7.7999 -7.7414 -7.7414 -7.7383 -7.7383 -3.1675 -3.1675 -3.1622 -3.1622 -2.6956 -2.6956 -2.6638 -2.6638 -2.6630 -2.6630 -1.2922 -1.2921 -1.2698 -1.2698 -1.2693 -1.2693 -1.2277 -1.2276 -1.2083 -1.2083 -1.2073 -1.2073 0.0331 0.0331 2.9188 2.9188 k = 0.0357-0.0206 0.0292 ( 4055 PWs) bands (ev): -23.7480 -23.7480 -18.8673 -18.8673 -18.8523 -18.8523 -18.8501 -18.8501 -13.5894 -13.5894 -12.8789 -12.8789 -7.8005 -7.8005 -7.7432 -7.7432 -7.7365 -7.7365 -3.1714 -3.1714 -3.1597 -3.1597 -2.6989 -2.6989 -2.6676 -2.6676 -2.6658 -2.6658 -1.2937 -1.2937 -1.2719 -1.2719 -1.2708 -1.2708 -1.2299 -1.2299 -1.2112 -1.2112 -1.2091 -1.2091 0.0469 0.0469 2.9221 2.9222 k = 0.0476-0.0275 0.0389 ( 4055 PWs) bands (ev): -23.7475 -23.7475 -18.8687 -18.8687 -18.8538 -18.8538 -18.8502 -18.8502 -13.5826 -13.5826 -12.8791 -12.8791 -7.8017 -7.8017 -7.7452 -7.7452 -7.7340 -7.7340 -3.1768 -3.1768 -3.1561 -3.1561 -2.7036 -2.7036 -2.6729 -2.6729 -2.6697 -2.6697 -1.2959 -1.2959 -1.2747 -1.2747 -1.2732 -1.2732 -1.2330 -1.2330 -1.2151 -1.2151 -1.2114 -1.2114 0.0658 0.0658 2.9262 2.9262 k = 0.0595-0.0344 0.0486 ( 4063 PWs) bands (ev): -23.7468 -23.7468 -18.8710 -18.8710 -18.8554 -18.8554 -18.8504 -18.8504 -13.5739 -13.5739 -12.8794 -12.8794 -7.8042 -7.8042 -7.7469 -7.7469 -7.7308 -7.7308 -3.1835 -3.1835 -3.1516 -3.1516 -2.7098 -2.7098 -2.6796 -2.6796 -2.6746 -2.6746 -1.2989 -1.2989 -1.2783 -1.2782 -1.2766 -1.2766 -1.2370 -1.2370 -1.2195 -1.2195 -1.2138 -1.2138 0.0897 0.0897 2.9305 2.9305 k = 0.0714-0.0412 0.0583 ( 4079 PWs) bands (ev): -23.7460 -23.7460 -18.8741 -18.8741 -18.8569 -18.8569 -18.8506 -18.8506 -13.5633 -13.5633 -12.8796 -12.8796 -7.8085 -7.8085 -7.7478 -7.7478 -7.7269 -7.7269 -3.1913 -3.1913 -3.1460 -3.1460 -2.7177 -2.7177 -2.6876 -2.6876 -2.6807 -2.6807 -1.3027 -1.3026 -1.2826 -1.2825 -1.2811 -1.2811 -1.2422 -1.2422 -1.2238 -1.2238 -1.2160 -1.2160 0.1181 0.1181 2.9343 2.9343 k = 0.0833-0.0481 0.0680 ( 4079 PWs) bands (ev): -23.7451 -23.7451 -18.8783 -18.8783 -18.8581 -18.8581 -18.8508 -18.8508 -13.5509 -13.5509 -12.8799 -12.8799 -7.8150 -7.8150 -7.7473 -7.7473 -7.7223 -7.7223 -3.2001 -3.2001 -3.1395 -3.1395 -2.7273 -2.7273 -2.6968 -2.6968 -2.6879 -2.6879 -1.3074 -1.3074 -1.2880 -1.2880 -1.2863 -1.2863 -1.2491 -1.2491 -1.2272 -1.2272 -1.2179 -1.2179 0.1507 0.1507 2.9372 2.9372 k = 0.0952-0.0550 0.0778 ( 4067 PWs) bands (ev): -23.7440 -23.7440 -18.8834 -18.8834 -18.8591 -18.8591 -18.8511 -18.8511 -13.5369 -13.5369 -12.8802 -12.8802 -7.8239 -7.8239 -7.7453 -7.7453 -7.7171 -7.7171 -3.2098 -3.2098 -3.1319 -3.1319 -2.7390 -2.7390 -2.7070 -2.7070 -2.6962 -2.6962 -1.3136 -1.3135 -1.2955 -1.2955 -1.2909 -1.2909 -1.2580 -1.2580 -1.2295 -1.2295 -1.2191 -1.2191 0.1870 0.1870 2.9390 2.9390 k = 0.1071-0.0619 0.0875 ( 4075 PWs) bands (ev): -23.7428 -23.7428 -18.8894 -18.8894 -18.8599 -18.8599 -18.8514 -18.8514 -13.5212 -13.5212 -12.8805 -12.8805 -7.8350 -7.8350 -7.7420 -7.7420 -7.7112 -7.7112 -3.2201 -3.2201 -3.1234 -3.1234 -2.7527 -2.7527 -2.7181 -2.7181 -2.7055 -2.7055 -1.3213 -1.3213 -1.3046 -1.3046 -1.2946 -1.2946 -1.2686 -1.2686 -1.2307 -1.2307 -1.2198 -1.2198 0.2268 0.2268 2.9396 2.9396 k = 0.1190-0.0687 0.0972 ( 4067 PWs) bands (ev): -23.7415 -23.7415 -18.8962 -18.8962 -18.8606 -18.8606 -18.8517 -18.8517 -13.5040 -13.5040 -12.8807 -12.8807 -7.8482 -7.8482 -7.7374 -7.7374 -7.7047 -7.7047 -3.2309 -3.2309 -3.1139 -3.1139 -2.7686 -2.7686 -2.7299 -2.7299 -2.7159 -2.7159 -1.3308 -1.3308 -1.3150 -1.3150 -1.2974 -1.2974 -1.2807 -1.2807 -1.2310 -1.2310 -1.2198 -1.2198 0.2696 0.2696 2.9394 2.9394 k = 0.1310-0.0756 0.1069 ( 4071 PWs) bands (ev): -23.7401 -23.7401 -18.9036 -18.9036 -18.8613 -18.8613 -18.8520 -18.8520 -13.4854 -13.4854 -12.8809 -12.8809 -7.8632 -7.8632 -7.7318 -7.7318 -7.6977 -7.6977 -3.2420 -3.2420 -3.1035 -3.1035 -2.7865 -2.7865 -2.7424 -2.7424 -2.7274 -2.7274 -1.3416 -1.3416 -1.3265 -1.3265 -1.2993 -1.2993 -1.2942 -1.2942 -1.2306 -1.2305 -1.2193 -1.2193 0.3151 0.3151 2.9383 2.9383 k = 0.1429-0.0825 0.1166 ( 4064 PWs) bands (ev): -23.7385 -23.7385 -18.9116 -18.9116 -18.8619 -18.8619 -18.8524 -18.8524 -13.4655 -13.4655 -12.8810 -12.8810 -7.8799 -7.8799 -7.7254 -7.7254 -7.6901 -7.6901 -3.2533 -3.2533 -3.0922 -3.0922 -2.8063 -2.8063 -2.7557 -2.7557 -2.7398 -2.7398 -1.3536 -1.3536 -1.3389 -1.3389 -1.3092 -1.3091 -1.3001 -1.3001 -1.2296 -1.2296 -1.2183 -1.2183 0.3629 0.3629 2.9367 2.9367 k = 0.1548-0.0894 0.1264 ( 4064 PWs) bands (ev): -23.7369 -23.7369 -18.9201 -18.9201 -18.8624 -18.8624 -18.8528 -18.8528 -13.4444 -13.4444 -12.8809 -12.8809 -7.8981 -7.8981 -7.7182 -7.7182 -7.6820 -7.6820 -3.2646 -3.2646 -3.0800 -3.0800 -2.8277 -2.8277 -2.7697 -2.7697 -2.7533 -2.7533 -1.3664 -1.3664 -1.3520 -1.3520 -1.3251 -1.3251 -1.3003 -1.3003 -1.2282 -1.2282 -1.2169 -1.2169 0.4126 0.4126 2.9344 2.9345 k = 0.1667-0.0962 0.1361 ( 4056 PWs) bands (ev): -23.7352 -23.7352 -18.9291 -18.9291 -18.8630 -18.8630 -18.8532 -18.8532 -13.4222 -13.4222 -12.8807 -12.8807 -7.9176 -7.9176 -7.7103 -7.7103 -7.6734 -7.6734 -3.2759 -3.2759 -3.0669 -3.0669 -2.8505 -2.8505 -2.7844 -2.7844 -2.7677 -2.7677 -1.3799 -1.3799 -1.3656 -1.3656 -1.3422 -1.3422 -1.2997 -1.2997 -1.2264 -1.2264 -1.2152 -1.2152 0.4641 0.4641 2.9318 2.9318 k = 0.1786-0.1031 0.1458 ( 4056 PWs) bands (ev): -23.7334 -23.7334 -18.9385 -18.9385 -18.8635 -18.8635 -18.8537 -18.8537 -13.3992 -13.3992 -12.8802 -12.8802 -7.9383 -7.9383 -7.7019 -7.7019 -7.6644 -7.6644 -3.2871 -3.2871 -3.0529 -3.0529 -2.8744 -2.8744 -2.7999 -2.7999 -2.7830 -2.7830 -1.3938 -1.3938 -1.3796 -1.3796 -1.3602 -1.3602 -1.2986 -1.2986 -1.2244 -1.2244 -1.2132 -1.2132 0.5169 0.5169 2.9286 2.9286 k = 0.1905-0.1100 0.1555 ( 4064 PWs) bands (ev): -23.7315 -23.7315 -18.9482 -18.9482 -18.8641 -18.8641 -18.8542 -18.8542 -13.3755 -13.3755 -12.8795 -12.8795 -7.9602 -7.9602 -7.6930 -7.6930 -7.6550 -7.6550 -3.2981 -3.2981 -3.0382 -3.0382 -2.8992 -2.8992 -2.8162 -2.8162 -2.7991 -2.7991 -1.4081 -1.4081 -1.3937 -1.3937 -1.3792 -1.3792 -1.2969 -1.2969 -1.2221 -1.2221 -1.2110 -1.2110 0.5708 0.5708 2.9251 2.9251 k = 0.2024-0.1168 0.1652 ( 4076 PWs) bands (ev): -23.7296 -23.7296 -18.9581 -18.9581 -18.8646 -18.8646 -18.8546 -18.8546 -13.3513 -13.3513 -12.8783 -12.8783 -7.9830 -7.9830 -7.6837 -7.6837 -7.6452 -7.6452 -3.3088 -3.3088 -3.0226 -3.0226 -2.9246 -2.9246 -2.8331 -2.8331 -2.8160 -2.8160 -1.4226 -1.4226 -1.4080 -1.4080 -1.3988 -1.3988 -1.2949 -1.2949 -1.2196 -1.2196 -1.2086 -1.2086 0.6255 0.6255 2.9211 2.9211 k = 0.2143-0.1237 0.1750 ( 4060 PWs) bands (ev): -23.7277 -23.7277 -18.9682 -18.9682 -18.8651 -18.8651 -18.8551 -18.8551 -13.3268 -13.3268 -12.8768 -12.8768 -8.0067 -8.0067 -7.6741 -7.6741 -7.6352 -7.6352 -3.3194 -3.3194 -3.0062 -3.0062 -2.9502 -2.9502 -2.8506 -2.8506 -2.8335 -2.8335 -1.4377 -1.4377 -1.4221 -1.4221 -1.4187 -1.4187 -1.2925 -1.2925 -1.2170 -1.2170 -1.2061 -1.2061 0.6809 0.6809 2.9168 2.9168 k = 0.2262-0.1306 0.1847 ( 4060 PWs) bands (ev): -23.7257 -23.7257 -18.9785 -18.9785 -18.8657 -18.8657 -18.8556 -18.8556 -13.3021 -13.3021 -12.8748 -12.8748 -8.0311 -8.0311 -7.6642 -7.6642 -7.6248 -7.6248 -3.3297 -3.3297 -2.9892 -2.9892 -2.9758 -2.9758 -2.8687 -2.8687 -2.8517 -2.8517 -1.4540 -1.4540 -1.4381 -1.4381 -1.4361 -1.4361 -1.2900 -1.2900 -1.2143 -1.2143 -1.2035 -1.2035 0.7366 0.7366 2.9120 2.9120 k = 0.2381-0.1375 0.1944 ( 4064 PWs) bands (ev): -23.7236 -23.7236 -18.9888 -18.9888 -18.8662 -18.8662 -18.8561 -18.8561 -13.2776 -13.2776 -12.8721 -12.8721 -8.0562 -8.0562 -7.6540 -7.6540 -7.6143 -7.6143 -3.3398 -3.3398 -3.0014 -3.0014 -2.9714 -2.9714 -2.8873 -2.8873 -2.8704 -2.8704 -1.4726 -1.4726 -1.4554 -1.4554 -1.4498 -1.4498 -1.2874 -1.2874 -1.2115 -1.2115 -1.2008 -1.2008 0.7925 0.7925 2.9069 2.9069 k = 0.2500-0.1443 0.2041 ( 4064 PWs) bands (ev): -23.7216 -23.7216 -18.9992 -18.9992 -18.8667 -18.8667 -18.8566 -18.8566 -13.2535 -13.2535 -12.8687 -12.8687 -8.0817 -8.0817 -7.6437 -7.6437 -7.6037 -7.6037 -3.3498 -3.3498 -3.0263 -3.0263 -2.9530 -2.9530 -2.9063 -2.9063 -2.8895 -2.8895 -1.4939 -1.4939 -1.4705 -1.4705 -1.4632 -1.4632 -1.2848 -1.2848 -1.2087 -1.2087 -1.1980 -1.1980 0.8482 0.8482 2.9014 2.9014 k = 0.2619-0.1512 0.2138 ( 4064 PWs) bands (ev): -23.7196 -23.7196 -19.0095 -19.0095 -18.8673 -18.8673 -18.8571 -18.8571 -13.2301 -13.2301 -12.8644 -12.8644 -8.1075 -8.1075 -7.6332 -7.6332 -7.5929 -7.5929 -3.3598 -3.3598 -3.0503 -3.0503 -2.9341 -2.9341 -2.9254 -2.9254 -2.9089 -2.9089 -1.5167 -1.5167 -1.4841 -1.4841 -1.4761 -1.4761 -1.2822 -1.2822 -1.2058 -1.2058 -1.1952 -1.1952 0.9037 0.9037 2.8954 2.8954 k = 0.2738-0.1581 0.2236 ( 4072 PWs) bands (ev): -23.7175 -23.7175 -19.0197 -19.0197 -18.8678 -18.8678 -18.8576 -18.8576 -13.2075 -13.2075 -12.8592 -12.8592 -8.1335 -8.1335 -7.6227 -7.6227 -7.5822 -7.5822 -3.3698 -3.3698 -3.0733 -3.0733 -2.9450 -2.9450 -2.9286 -2.9286 -2.9144 -2.9144 -1.5406 -1.5406 -1.4967 -1.4967 -1.4885 -1.4885 -1.2798 -1.2798 -1.2030 -1.2030 -1.1925 -1.1925 0.9586 0.9586 2.8891 2.8891 k = 0.2857-0.1650 0.2333 ( 4064 PWs) bands (ev): -23.7155 -23.7155 -19.0297 -19.0297 -18.8683 -18.8683 -18.8581 -18.8581 -13.1861 -13.1861 -12.8530 -12.8530 -8.1596 -8.1596 -7.6123 -7.6123 -7.5714 -7.5714 -3.3800 -3.3800 -3.0948 -3.0948 -2.9644 -2.9644 -2.9482 -2.9482 -2.8945 -2.8945 -1.5651 -1.5651 -1.5085 -1.5085 -1.5004 -1.5004 -1.2776 -1.2776 -1.2001 -1.2001 -1.1897 -1.1897 1.0129 1.0129 2.8825 2.8825 k = 0.2976-0.1718 0.2430 ( 4064 PWs) bands (ev): -23.7135 -23.7135 -19.0395 -19.0395 -18.8688 -18.8688 -18.8586 -18.8586 -13.1662 -13.1662 -12.8455 -12.8455 -8.1855 -8.1855 -7.6019 -7.6019 -7.5608 -7.5608 -3.3904 -3.3904 -3.1149 -3.1149 -2.9838 -2.9838 -2.9678 -2.9678 -2.8741 -2.8741 -1.5900 -1.5900 -1.5196 -1.5196 -1.5117 -1.5117 -1.2756 -1.2756 -1.1973 -1.1973 -1.1870 -1.1870 1.0662 1.0662 2.8754 2.8754 k = 0.3095-0.1787 0.2527 ( 4072 PWs) bands (ev): -23.7116 -23.7116 -19.0491 -19.0491 -18.8693 -18.8693 -18.8591 -18.8591 -13.1478 -13.1478 -12.8368 -12.8368 -8.2112 -8.2112 -7.5917 -7.5917 -7.5503 -7.5503 -3.4011 -3.4011 -3.1331 -3.1331 -3.0030 -3.0030 -2.9872 -2.9872 -2.8535 -2.8535 -1.6151 -1.6151 -1.5300 -1.5300 -1.5224 -1.5224 -1.2738 -1.2738 -1.1945 -1.1945 -1.1843 -1.1843 1.1183 1.1183 2.8680 2.8680 k = 0.3214-0.1856 0.2624 ( 4072 PWs) bands (ev): -23.7097 -23.7097 -19.0583 -19.0583 -18.8698 -18.8698 -18.8595 -18.8595 -13.1313 -13.1313 -12.8269 -12.8269 -8.2364 -8.2364 -7.5816 -7.5816 -7.5401 -7.5401 -3.4121 -3.4121 -3.1495 -3.1495 -3.0219 -3.0219 -3.0062 -3.0062 -2.8326 -2.8326 -1.6404 -1.6404 -1.5398 -1.5398 -1.5324 -1.5324 -1.2723 -1.2723 -1.1919 -1.1919 -1.1817 -1.1817 1.1691 1.1691 2.8603 2.8603 k = 0.3333-0.1925 0.2722 ( 4092 PWs) bands (ev): -23.7079 -23.7079 -19.0672 -19.0672 -18.8702 -18.8702 -18.8600 -18.8600 -13.1166 -13.1166 -12.8159 -12.8159 -8.2610 -8.2610 -7.5719 -7.5719 -7.5301 -7.5301 -3.4235 -3.4235 -3.1640 -3.1640 -3.0403 -3.0403 -3.0248 -3.0248 -2.8115 -2.8115 -1.6657 -1.6657 -1.5488 -1.5488 -1.5418 -1.5418 -1.2711 -1.2711 -1.1893 -1.1893 -1.1792 -1.1792 1.2182 1.2182 2.8523 2.8523 k = 0.3452-0.1993 0.2819 ( 4076 PWs) bands (ev): -23.7061 -23.7061 -19.0756 -19.0756 -18.8707 -18.8707 -18.8604 -18.8604 -13.1038 -13.1038 -12.8038 -12.8038 -8.2848 -8.2848 -7.5625 -7.5625 -7.5205 -7.5205 -3.4351 -3.4351 -3.1765 -3.1765 -3.0581 -3.0581 -3.0428 -3.0428 -2.7905 -2.7905 -1.6908 -1.6908 -1.5572 -1.5572 -1.5506 -1.5506 -1.2701 -1.2701 -1.1868 -1.1868 -1.1768 -1.1768 1.2656 1.2656 2.8441 2.8441 k = 0.3571-0.2062 0.2916 ( 4076 PWs) bands (ev): -23.7044 -23.7044 -19.0837 -19.0837 -18.8711 -18.8711 -18.8608 -18.8608 -13.0928 -13.0928 -12.7911 -12.7911 -8.3077 -8.3077 -7.5535 -7.5535 -7.5113 -7.5113 -3.4468 -3.4468 -3.1872 -3.1872 -3.0752 -3.0752 -3.0601 -3.0601 -2.7696 -2.7696 -1.7156 -1.7156 -1.5649 -1.5649 -1.5587 -1.5587 -1.2694 -1.2694 -1.1845 -1.1845 -1.1745 -1.1745 1.3110 1.3110 2.8358 2.8358 k = 0.3690-0.2131 0.3013 ( 4076 PWs) bands (ev): -23.7029 -23.7029 -19.0912 -19.0912 -18.8715 -18.8715 -18.8612 -18.8612 -13.0835 -13.0835 -12.7778 -12.7778 -8.3295 -8.3295 -7.5449 -7.5449 -7.5026 -7.5026 -3.4585 -3.4585 -3.1962 -3.1962 -3.0915 -3.0915 -3.0765 -3.0765 -2.7490 -2.7490 -1.7399 -1.7399 -1.5719 -1.5719 -1.5661 -1.5661 -1.2689 -1.2689 -1.1823 -1.1823 -1.1723 -1.1723 1.3541 1.3541 2.8273 2.8273 k = 0.3810-0.2199 0.3110 ( 4080 PWs) bands (ev): -23.7014 -23.7014 -19.0982 -19.0982 -18.8718 -18.8718 -18.8615 -18.8615 -13.0757 -13.0757 -12.7644 -12.7644 -8.3500 -8.3500 -7.5369 -7.5369 -7.4944 -7.4944 -3.4700 -3.4700 -3.2035 -3.2035 -3.1068 -3.1068 -3.0919 -3.0919 -2.7289 -2.7289 -1.7634 -1.7634 -1.5783 -1.5783 -1.5728 -1.5728 -1.2687 -1.2687 -1.1802 -1.1802 -1.1703 -1.1703 1.3946 1.3946 2.8189 2.8189 k = 0.3929-0.2268 0.3208 ( 4080 PWs) bands (ev): -23.7000 -23.7000 -19.1046 -19.1046 -18.8722 -18.8722 -18.8619 -18.8619 -13.0693 -13.0693 -12.7512 -12.7512 -8.3691 -8.3691 -7.5295 -7.5295 -7.4867 -7.4867 -3.4810 -3.4810 -3.2095 -3.2095 -3.1211 -3.1211 -3.1062 -3.1062 -2.7094 -2.7094 -1.7860 -1.7860 -1.5839 -1.5839 -1.5789 -1.5789 -1.2686 -1.2686 -1.1783 -1.1783 -1.1685 -1.1685 1.4324 1.4324 2.8106 2.8106 k = 0.4048-0.2337 0.3305 ( 4080 PWs) bands (ev): -23.6988 -23.6988 -19.1105 -19.1105 -18.8725 -18.8725 -18.8622 -18.8622 -13.0640 -13.0640 -12.7384 -12.7384 -8.3867 -8.3867 -7.5226 -7.5226 -7.4798 -7.4798 -3.4915 -3.4915 -3.2143 -3.2143 -3.1341 -3.1341 -3.1194 -3.1194 -2.6908 -2.6908 -1.8075 -1.8075 -1.5890 -1.5890 -1.5844 -1.5844 -1.2686 -1.2686 -1.1765 -1.1765 -1.1668 -1.1668 1.4672 1.4672 2.8027 2.8027 k = 0.4167-0.2406 0.3402 ( 4084 PWs) bands (ev): -23.6977 -23.6977 -19.1157 -19.1157 -18.8727 -18.8727 -18.8624 -18.8624 -13.0597 -13.0597 -12.7264 -12.7264 -8.4025 -8.4025 -7.5165 -7.5165 -7.4735 -7.4735 -3.5011 -3.5011 -3.2181 -3.2181 -3.1459 -3.1459 -3.1312 -3.1312 -2.6734 -2.6734 -1.8275 -1.8275 -1.5934 -1.5934 -1.5892 -1.5892 -1.2687 -1.2687 -1.1750 -1.1750 -1.1653 -1.1653 1.4987 1.4987 2.7951 2.7951 k = 0.4286-0.2474 0.3499 ( 4084 PWs) bands (ev): -23.6967 -23.6967 -19.1203 -19.1203 -18.8730 -18.8730 -18.8627 -18.8627 -13.0562 -13.0562 -12.7155 -12.7155 -8.4166 -8.4166 -7.5111 -7.5111 -7.4680 -7.4680 -3.5098 -3.5098 -3.2211 -3.2211 -3.1563 -3.1563 -3.1417 -3.1417 -2.6573 -2.6573 -1.8458 -1.8458 -1.5972 -1.5972 -1.5934 -1.5934 -1.2689 -1.2689 -1.1736 -1.1736 -1.1640 -1.1640 1.5266 1.5266 2.7880 2.7881 k = 0.4405-0.2543 0.3596 ( 4092 PWs) bands (ev): -23.6959 -23.6959 -19.1242 -19.1242 -18.8732 -18.8732 -18.8629 -18.8629 -13.0535 -13.0535 -12.7059 -12.7059 -8.4286 -8.4286 -7.5064 -7.5064 -7.4632 -7.4632 -3.5174 -3.5174 -3.2233 -3.2233 -3.1653 -3.1653 -3.1506 -3.1506 -2.6430 -2.6430 -1.8621 -1.8621 -1.6003 -1.6003 -1.5969 -1.5969 -1.2691 -1.2691 -1.1725 -1.1725 -1.1628 -1.1628 1.5507 1.5507 2.7817 2.7817 k = 0.4524-0.2612 0.3694 ( 4072 PWs) bands (ev): -23.6952 -23.6952 -19.1274 -19.1274 -18.8733 -18.8733 -18.8630 -18.8630 -13.0514 -13.0514 -12.6977 -12.6977 -8.4387 -8.4387 -7.5025 -7.5025 -7.4593 -7.4593 -3.5237 -3.5237 -3.2249 -3.2249 -3.1727 -3.1727 -3.1581 -3.1581 -2.6308 -2.6308 -1.8759 -1.8759 -1.6029 -1.6029 -1.5998 -1.5998 -1.2693 -1.2693 -1.1715 -1.1715 -1.1619 -1.1619 1.5709 1.5709 2.7763 2.7763 k = 0.4643-0.2681 0.3791 ( 4088 PWs) bands (ev): -23.6946 -23.6946 -19.1299 -19.1299 -18.8735 -18.8735 -18.8632 -18.8632 -13.0498 -13.0498 -12.6912 -12.6912 -8.4466 -8.4466 -7.4995 -7.4995 -7.4562 -7.4562 -3.5287 -3.5287 -3.2261 -3.2261 -3.1786 -3.1786 -3.1639 -3.1639 -2.6208 -2.6208 -1.8871 -1.8871 -1.6048 -1.6048 -1.6020 -1.6020 -1.2696 -1.2696 -1.1707 -1.1707 -1.1612 -1.1612 1.5868 1.5868 2.7719 2.7719 k = 0.4762-0.2749 0.3888 ( 4088 PWs) bands (ev): -23.6942 -23.6942 -19.1317 -19.1317 -18.8736 -18.8736 -18.8632 -18.8632 -13.0488 -13.0488 -12.6865 -12.6865 -8.4523 -8.4523 -7.4973 -7.4973 -7.4539 -7.4539 -3.5324 -3.5324 -3.2269 -3.2269 -3.1828 -3.1828 -3.1681 -3.1681 -2.6135 -2.6135 -1.8954 -1.8954 -1.6062 -1.6062 -1.6036 -1.6036 -1.2697 -1.2697 -1.1702 -1.1702 -1.1606 -1.1606 1.5983 1.5983 2.7687 2.7687 k = 0.4881-0.2818 0.3985 ( 4088 PWs) bands (ev): -23.6940 -23.6940 -19.1328 -19.1328 -18.8736 -18.8736 -18.8633 -18.8633 -13.0481 -13.0481 -12.6836 -12.6836 -8.4557 -8.4557 -7.4960 -7.4960 -7.4526 -7.4526 -3.5346 -3.5346 -3.2273 -3.2273 -3.1854 -3.1854 -3.1707 -3.1707 -2.6090 -2.6090 -1.9004 -1.9004 -1.6071 -1.6071 -1.6046 -1.6046 -1.2698 -1.2698 -1.1699 -1.1699 -1.1603 -1.1603 1.6053 1.6053 2.7667 2.7667 k = 0.5000-0.2887 0.4082 ( 4088 PWs) bands (ev): -23.6939 -23.6939 -19.1332 -19.1332 -18.8736 -18.8736 -18.8633 -18.8633 -13.0479 -13.0479 -12.6826 -12.6826 -8.4568 -8.4568 -7.4956 -7.4956 -7.4521 -7.4521 -3.5353 -3.5353 -3.2275 -3.2275 -3.1862 -3.1862 -3.1715 -3.1715 -2.6075 -2.6075 -1.9021 -1.9021 -1.6073 -1.6073 -1.6049 -1.6049 -1.2699 -1.2699 -1.1698 -1.1698 -1.1602 -1.1602 1.6076 1.6076 2.7661 2.7661 k = 0.5000-0.2887 0.4082 ( 4088 PWs) bands (ev): -23.6939 -23.6939 -19.1332 -19.1332 -18.8736 -18.8736 -18.8633 -18.8633 -13.0479 -13.0479 -12.6826 -12.6826 -8.4568 -8.4568 -7.4956 -7.4956 -7.4521 -7.4521 -3.5353 -3.5353 -3.2275 -3.2275 -3.1862 -3.1862 -3.1715 -3.1715 -2.6075 -2.6075 -1.9021 -1.9021 -1.6073 -1.6073 -1.6049 -1.6049 -1.2699 -1.2699 -1.1698 -1.1698 -1.1602 -1.1602 1.6076 1.6076 2.7661 2.7661 k = 0.5000-0.2749 0.4180 ( 4088 PWs) bands (ev): -23.6939 -23.6939 -19.1335 -19.1328 -18.8740 -18.8732 -18.8633 -18.8633 -13.0478 -13.0478 -12.6828 -12.6828 -8.4581 -8.4553 -7.4972 -7.4941 -7.4523 -7.4522 -3.5351 -3.5344 -3.2316 -3.2304 -3.1849 -3.1839 -3.1705 -3.1691 -2.6071 -2.6070 -1.9024 -1.9019 -1.6085 -1.6075 -1.6057 -1.6053 -1.2707 -1.2694 -1.1703 -1.1690 -1.1601 -1.1601 1.6075 1.6080 2.7658 2.7682 k = 0.5000-0.2612 0.4277 ( 4088 PWs) bands (ev): -23.6939 -23.6939 -19.1339 -19.1324 -18.8745 -18.8729 -18.8633 -18.8633 -13.0473 -13.0473 -12.6833 -12.6833 -8.4591 -8.4537 -7.4991 -7.4929 -7.4527 -7.4524 -3.5339 -3.5324 -3.2403 -3.2387 -3.1825 -3.1808 -3.1652 -3.1627 -2.6059 -2.6057 -1.9028 -1.9018 -1.6109 -1.6089 -1.6075 -1.6068 -1.2718 -1.2693 -1.1707 -1.1681 -1.1598 -1.1598 1.6077 1.6086 2.7676 2.7723 k = 0.5000-0.2474 0.4374 ( 4084 PWs) bands (ev): -23.6939 -23.6939 -19.1342 -19.1321 -18.8749 -18.8725 -18.8634 -18.8633 -13.0465 -13.0464 -12.6842 -12.6841 -8.4600 -8.4518 -7.5012 -7.4918 -7.4533 -7.4529 -3.5315 -3.5294 -3.2509 -3.2491 -3.1816 -3.1791 -3.1562 -3.1532 -2.6039 -2.6034 -1.9034 -1.9019 -1.6147 -1.6118 -1.6103 -1.6091 -1.2732 -1.2696 -1.1710 -1.1671 -1.1593 -1.1593 1.6081 1.6095 2.7712 2.7784 k = 0.5000-0.2337 0.4471 ( 4100 PWs) bands (ev): -23.6939 -23.6939 -19.1346 -19.1317 -18.8753 -18.8721 -18.8634 -18.8634 -13.0453 -13.0453 -12.6853 -12.6853 -8.4606 -8.4497 -7.5036 -7.4909 -7.4542 -7.4534 -3.5282 -3.5253 -3.2621 -3.2604 -3.1815 -3.1781 -3.1456 -3.1422 -2.6009 -2.6004 -1.9041 -1.9020 -1.6199 -1.6162 -1.6139 -1.6121 -1.2749 -1.2702 -1.1712 -1.1659 -1.1586 -1.1584 1.6088 1.6105 2.7766 2.7862 k = 0.5000-0.2199 0.4568 ( 4094 PWs) bands (ev): -23.6939 -23.6939 -19.1349 -19.1313 -18.8757 -18.8718 -18.8634 -18.8634 -13.0439 -13.0439 -12.6868 -12.6867 -8.4610 -8.4474 -7.5062 -7.4902 -7.4553 -7.4540 -3.5240 -3.5203 -3.2734 -3.2717 -3.1818 -3.1774 -3.1346 -3.1310 -2.5970 -2.5964 -1.9049 -1.9023 -1.6264 -1.6220 -1.6182 -1.6158 -1.2767 -1.2710 -1.1714 -1.1648 -1.1576 -1.1573 1.6097 1.6118 2.7838 2.7959 k = 0.5000-0.2062 0.4666 ( 4092 PWs) bands (ev): -23.6939 -23.6939 -19.1352 -19.1310 -18.8761 -18.8714 -18.8634 -18.8634 -13.0423 -13.0423 -12.6885 -12.6884 -8.4612 -8.4451 -7.5090 -7.4896 -7.4566 -7.4547 -3.5189 -3.5144 -3.2845 -3.2828 -3.1822 -3.1768 -3.1238 -3.1199 -2.5922 -2.5915 -1.9058 -1.9027 -1.6342 -1.6291 -1.6233 -1.6202 -1.2788 -1.2721 -1.1715 -1.1638 -1.1563 -1.1558 1.6108 1.6133 2.7925 2.8071 k = 0.5000-0.1925 0.4763 ( 4080 PWs) bands (ev): -23.6939 -23.6939 -19.1355 -19.1306 -18.8765 -18.8711 -18.8635 -18.8634 -13.0404 -13.0404 -12.6904 -12.6903 -8.4612 -8.4426 -7.5121 -7.4891 -7.4581 -7.4555 -3.5131 -3.5078 -3.2952 -3.2935 -3.1827 -3.1763 -3.1134 -3.1093 -2.5865 -2.5858 -1.9068 -1.9032 -1.6431 -1.6372 -1.6290 -1.6252 -1.2809 -1.2735 -1.1716 -1.1629 -1.1546 -1.1540 1.6120 1.6150 2.8027 2.8199 k = 0.5000-0.1787 0.4860 ( 4076 PWs) bands (ev): -23.6939 -23.6939 -19.1358 -19.1303 -18.8768 -18.8708 -18.8635 -18.8634 -13.0383 -13.0383 -12.6926 -12.6925 -8.4610 -8.4400 -7.5153 -7.4888 -7.4597 -7.4562 -3.5067 -3.5005 -3.3053 -3.3038 -3.1833 -3.1759 -3.1037 -3.0994 -2.5800 -2.5792 -1.9080 -1.9038 -1.6529 -1.6463 -1.6352 -1.6308 -1.2832 -1.2750 -1.1717 -1.1622 -1.1525 -1.1520 1.6134 1.6168 2.8141 2.8340 k = 0.5000-0.1650 0.4957 ( 4076 PWs) bands (ev): -23.6939 -23.6939 -19.1360 -19.1300 -18.8772 -18.8706 -18.8635 -18.8635 -13.0360 -13.0360 -12.6949 -12.6948 -8.4608 -8.4374 -7.5186 -7.4886 -7.4615 -7.4569 -3.4999 -3.4927 -3.3149 -3.3134 -3.1840 -3.1755 -3.0948 -3.0903 -2.5726 -2.5719 -1.9093 -1.9046 -1.6635 -1.6562 -1.6418 -1.6367 -1.2854 -1.2766 -1.1718 -1.1617 -1.1502 -1.1499 1.6149 1.6186 2.8266 2.8491 k = 0.5000-0.1512 0.5055 ( 4080 PWs) bands (ev): -23.6939 -23.6939 -19.1363 -19.1296 -18.8776 -18.8703 -18.8636 -18.8635 -13.0336 -13.0336 -12.6973 -12.6972 -8.4604 -8.4348 -7.5220 -7.4884 -7.4633 -7.4576 -3.4928 -3.4846 -3.3237 -3.3223 -3.1847 -3.1751 -3.0868 -3.0820 -2.5645 -2.5638 -1.9107 -1.9054 -1.6747 -1.6667 -1.6487 -1.6430 -1.2876 -1.2783 -1.1718 -1.1613 -1.1477 -1.1476 1.6165 1.6205 2.8399 2.8652 k = 0.5000-0.1375 0.5152 ( 4092 PWs) bands (ev): -23.6939 -23.6939 -19.1365 -19.1294 -18.8779 -18.8701 -18.8636 -18.8635 -13.0312 -13.0312 -12.6998 -12.6997 -8.4599 -8.4322 -7.5254 -7.4884 -7.4651 -7.4583 -3.4855 -3.4763 -3.3319 -3.3306 -3.1854 -3.1747 -3.0796 -3.0747 -2.5559 -2.5553 -1.9121 -1.9063 -1.6862 -1.6775 -1.6558 -1.6494 -1.2898 -1.2800 -1.1719 -1.1609 -1.1452 -1.1452 1.6180 1.6224 2.8537 2.8818 k = 0.5000-0.1237 0.5249 ( 4092 PWs) bands (ev): -23.6939 -23.6939 -19.1367 -19.1291 -18.8782 -18.8699 -18.8637 -18.8636 -13.0288 -13.0288 -12.7022 -12.7021 -8.4594 -8.4297 -7.5288 -7.4885 -7.4669 -7.4588 -3.4782 -3.4680 -3.3394 -3.3381 -3.1862 -3.1744 -3.0733 -3.0683 -2.5468 -2.5463 -1.9137 -1.9072 -1.6980 -1.6886 -1.6628 -1.6557 -1.2918 -1.2817 -1.1719 -1.1606 -1.1428 -1.1426 1.6196 1.6242 2.8678 2.8988 k = 0.5000-0.1100 0.5346 ( 4090 PWs) bands (ev): -23.6939 -23.6939 -19.1369 -19.1288 -18.8785 -18.8697 -18.8637 -18.8636 -13.0264 -13.0264 -12.7047 -12.7046 -8.4588 -8.4273 -7.5321 -7.4886 -7.4686 -7.4594 -3.4711 -3.4599 -3.3461 -3.3449 -3.1870 -3.1741 -3.0679 -3.0628 -2.5376 -2.5372 -1.9152 -1.9082 -1.7096 -1.6995 -1.6695 -1.6619 -1.2937 -1.2833 -1.1718 -1.1603 -1.1405 -1.1402 1.6211 1.6260 2.8819 2.9158 k = 0.5000-0.0962 0.5443 ( 4086 PWs) bands (ev): -23.6939 -23.6939 -19.1370 -19.1286 -18.8787 -18.8695 -18.8638 -18.8636 -13.0241 -13.0241 -12.7070 -12.7069 -8.4583 -8.4251 -7.5351 -7.4888 -7.4701 -7.4599 -3.4644 -3.4522 -3.3520 -3.3508 -3.1877 -3.1738 -3.0634 -3.0581 -2.5284 -2.5283 -1.9167 -1.9092 -1.7208 -1.7101 -1.6760 -1.6677 -1.2955 -1.2847 -1.1718 -1.1601 -1.1383 -1.1378 1.6226 1.6277 2.8956 2.9324 k = 0.5000-0.0825 0.5541 ( 4090 PWs) bands (ev): -23.6939 -23.6939 -19.1372 -19.1284 -18.8790 -18.8694 -18.8638 -18.8637 -13.0220 -13.0220 -12.7092 -12.7091 -8.4577 -8.4231 -7.5379 -7.4891 -7.4715 -7.4603 -3.4582 -3.4450 -3.3572 -3.3561 -3.1885 -3.1735 -3.0596 -3.0542 -2.5196 -2.5196 -1.9182 -1.9102 -1.7313 -1.7201 -1.6819 -1.6731 -1.2970 -1.2861 -1.1717 -1.1599 -1.1363 -1.1357 1.6239 1.6292 2.9085 2.9482 k = 0.5000-0.0687 0.5638 ( 4090 PWs) bands (ev): -23.6939 -23.6939 -19.1373 -19.1282 -18.8792 -18.8693 -18.8638 -18.8637 -13.0201 -13.0201 -12.7111 -12.7110 -8.4572 -8.4213 -7.5404 -7.4895 -7.4726 -7.4606 -3.4527 -3.4385 -3.3615 -3.3605 -3.1892 -3.1732 -3.0566 -3.0511 -2.5117 -2.5114 -1.9196 -1.9111 -1.7409 -1.7291 -1.6872 -1.6779 -1.2983 -1.2872 -1.1717 -1.1597 -1.1345 -1.1338 1.6251 1.6306 2.9203 2.9628 k = 0.5000-0.0550 0.5735 ( 4090 PWs) bands (ev): -23.6939 -23.6939 -19.1374 -19.1281 -18.8793 -18.8692 -18.8639 -18.8637 -13.0184 -13.0184 -12.7128 -12.7127 -8.4568 -8.4198 -7.5426 -7.4898 -7.4735 -7.4609 -3.4479 -3.4329 -3.3650 -3.3641 -3.1898 -3.1730 -3.0542 -3.0487 -2.5047 -2.5043 -1.9208 -1.9119 -1.7492 -1.7370 -1.6917 -1.6820 -1.2994 -1.2882 -1.1716 -1.1596 -1.1330 -1.1322 1.6261 1.6317 2.9307 2.9756 k = 0.5000-0.0412 0.5832 ( 4098 PWs) bands (ev): -23.6939 -23.6939 -19.1375 -19.1280 -18.8794 -18.8691 -18.8639 -18.8637 -13.0171 -13.0171 -12.7142 -12.7140 -8.4564 -8.4186 -7.5443 -7.4901 -7.4742 -7.4611 -3.4441 -3.4284 -3.3678 -3.3669 -3.1903 -3.1729 -3.0524 -3.0469 -2.4989 -2.4983 -1.9218 -1.9126 -1.7560 -1.7434 -1.6953 -1.6852 -1.3003 -1.2890 -1.1716 -1.1595 -1.1317 -1.1309 1.6269 1.6326 2.9391 2.9862 k = 0.5000-0.0275 0.5929 ( 4100 PWs) bands (ev): -23.6939 -23.6939 -19.1375 -19.1279 -18.8795 -18.8690 -18.8639 -18.8637 -13.0161 -13.0161 -12.7152 -12.7150 -8.4561 -8.4177 -7.5455 -7.4904 -7.4747 -7.4613 -3.4414 -3.4251 -3.3698 -3.3690 -3.1907 -3.1727 -3.0512 -3.0456 -2.4946 -2.4939 -1.9225 -1.9131 -1.7611 -1.7482 -1.6979 -1.6876 -1.3009 -1.2895 -1.1716 -1.1594 -1.1308 -1.1299 1.6275 1.6333 2.9454 2.9942 k = 0.5000-0.0137 0.6027 ( 4100 PWs) bands (ev): -23.6939 -23.6939 -19.1376 -19.1279 -18.8796 -18.8690 -18.8639 -18.8637 -13.0155 -13.0155 -12.7158 -12.7156 -8.4560 -8.4172 -7.5463 -7.4906 -7.4750 -7.4614 -3.4397 -3.4230 -3.3709 -3.3702 -3.1909 -3.1727 -3.0505 -3.0448 -2.4920 -2.4912 -1.9230 -1.9135 -1.7642 -1.7511 -1.6995 -1.6891 -1.3012 -1.2899 -1.1716 -1.1593 -1.1303 -1.1293 1.6279 1.6337 2.9493 2.9992 k = 0.5000-0.0000 0.6124 ( 4128 PWs) bands (ev): -23.6939 -23.6939 -19.1376 -19.1278 -18.8796 -18.8690 -18.8639 -18.8637 -13.0153 -13.0153 -12.7160 -12.7159 -8.4559 -8.4170 -7.5465 -7.4907 -7.4751 -7.4614 -3.4391 -3.4224 -3.3713 -3.3706 -3.1910 -3.1726 -3.0503 -3.0446 -2.4911 -2.4902 -1.9232 -1.9136 -1.7652 -1.7521 -1.7000 -1.6896 -1.3014 -1.2900 -1.1716 -1.1593 -1.1301 -1.1292 1.6279 1.6338 2.9506 3.0008 k = 0.5000-0.0000 0.6124 ( 4128 PWs) bands (ev): -23.6939 -23.6939 -19.1376 -19.1278 -18.8796 -18.8690 -18.8639 -18.8637 -13.0153 -13.0153 -12.7160 -12.7159 -8.4559 -8.4170 -7.5465 -7.4907 -7.4751 -7.4614 -3.4391 -3.4224 -3.3713 -3.3706 -3.1910 -3.1726 -3.0503 -3.0446 -2.4911 -2.4902 -1.9232 -1.9136 -1.7652 -1.7521 -1.7000 -1.6896 -1.3014 -1.2900 -1.1716 -1.1593 -1.1301 -1.1292 1.6279 1.6338 2.9506 3.0008 k = 0.4917 0.0144 0.6124 ( 4106 PWs) bands (ev): -23.6939 -23.6939 -19.1375 -19.1278 -18.8796 -18.8690 -18.8640 -18.8637 -13.0154 -13.0154 -12.7162 -12.7160 -8.4556 -8.4167 -7.5465 -7.4908 -7.4753 -7.4614 -3.4393 -3.4226 -3.3713 -3.3701 -3.1916 -3.1735 -3.0490 -3.0436 -2.4918 -2.4909 -1.9235 -1.9139 -1.7666 -1.7540 -1.6966 -1.6867 -1.3013 -1.2899 -1.1715 -1.1593 -1.1302 -1.1293 1.6271 1.6330 2.9504 3.0004 k = 0.4833 0.0289 0.6124 ( 4100 PWs) bands (ev): -23.6940 -23.6940 -19.1373 -19.1276 -18.8796 -18.8690 -18.8641 -18.8635 -13.0156 -13.0156 -12.7167 -12.7166 -8.4547 -8.4160 -7.5465 -7.4912 -7.4759 -7.4614 -3.4397 -3.4232 -3.3709 -3.3688 -3.1934 -3.1761 -3.0452 -3.0404 -2.4939 -2.4928 -1.9244 -1.9148 -1.7712 -1.7597 -1.6865 -1.6781 -1.3012 -1.2898 -1.1715 -1.1593 -1.1305 -1.1295 1.6248 1.6305 2.9496 2.9991 k = 0.4750 0.0433 0.6124 ( 4099 PWs) bands (ev): -23.6941 -23.6940 -19.1369 -19.1273 -18.8795 -18.8689 -18.8642 -18.8634 -13.0160 -13.0160 -12.7175 -12.7174 -8.4534 -8.4150 -7.5464 -7.4920 -7.4766 -7.4615 -3.4404 -3.4241 -3.3701 -3.3670 -3.1966 -3.1805 -3.0390 -3.0351 -2.4971 -2.4959 -1.9256 -1.9159 -1.7785 -1.7679 -1.6719 -1.6649 -1.3010 -1.2897 -1.1715 -1.1593 -1.1310 -1.1299 1.6211 1.6267 2.9484 2.9970 k = 0.4667 0.0577 0.6124 ( 4092 PWs) bands (ev): -23.6941 -23.6941 -19.1364 -19.1269 -18.8795 -18.8688 -18.8642 -18.8632 -13.0165 -13.0165 -12.7185 -12.7184 -8.4517 -8.4137 -7.5462 -7.4932 -7.4773 -7.4616 -3.4411 -3.4251 -3.3689 -3.3648 -3.2011 -3.1864 -3.0308 -3.0279 -2.5012 -2.4999 -1.9268 -1.9169 -1.7874 -1.7774 -1.6545 -1.6486 -1.3008 -1.2895 -1.1714 -1.1592 -1.1316 -1.1305 1.6162 1.6217 2.9469 2.9942 k = 0.4583 0.0722 0.6124 ( 4083 PWs) bands (ev): -23.6943 -23.6942 -19.1359 -19.1265 -18.8794 -18.8687 -18.8643 -18.8630 -13.0171 -13.0171 -12.7196 -12.7195 -8.4497 -8.4121 -7.5459 -7.4947 -7.4780 -7.4618 -3.4419 -3.4261 -3.3674 -3.3623 -3.2068 -3.1936 -3.0210 -3.0191 -2.5062 -2.5047 -1.9277 -1.9177 -1.7973 -1.7876 -1.6357 -1.6306 -1.3006 -1.2892 -1.1712 -1.1591 -1.1324 -1.1312 1.6105 1.6158 2.9451 2.9911 k = 0.4500 0.0866 0.6124 ( 4081 PWs) bands (ev): -23.6944 -23.6944 -19.1354 -19.1260 -18.8794 -18.8686 -18.8644 -18.8629 -13.0177 -13.0177 -12.7209 -12.7207 -8.4476 -8.4105 -7.5455 -7.4967 -7.4785 -7.4620 -3.4427 -3.4271 -3.3655 -3.3595 -3.2133 -3.2015 -3.0105 -3.0091 -2.5117 -2.5102 -1.9281 -1.9180 -1.8076 -1.7981 -1.6163 -1.6119 -1.3003 -1.2890 -1.1710 -1.1589 -1.1332 -1.1320 1.6042 1.6092 2.9432 2.9876 k = 0.4417 0.1010 0.6124 ( 4085 PWs) bands (ev): -23.6945 -23.6945 -19.1348 -19.1256 -18.8793 -18.8685 -18.8644 -18.8628 -13.0183 -13.0183 -12.7221 -12.7220 -8.4453 -8.4088 -7.5449 -7.4990 -7.4789 -7.4623 -3.4434 -3.4280 -3.3634 -3.3565 -3.2203 -3.2099 -2.9997 -2.9982 -2.5176 -2.5161 -1.9279 -1.9176 -1.8182 -1.8087 -1.5972 -1.5933 -1.3001 -1.2888 -1.1707 -1.1587 -1.1342 -1.1329 1.5974 1.6023 2.9412 2.9839 k = 0.4333 0.1155 0.6124 ( 4084 PWs) bands (ev): -23.6946 -23.6946 -19.1342 -19.1252 -18.8793 -18.8683 -18.8644 -18.8627 -13.0189 -13.0189 -12.7233 -12.7232 -8.4431 -8.4072 -7.5442 -7.5014 -7.4791 -7.4627 -3.4441 -3.4288 -3.3611 -3.3533 -3.2276 -3.2184 -2.9890 -2.9871 -2.5237 -2.5222 -1.9269 -1.9166 -1.8287 -1.8192 -1.5789 -1.5754 -1.2998 -1.2886 -1.1703 -1.1584 -1.1353 -1.1339 1.5907 1.5953 2.9393 2.9803 k = 0.4250 0.1299 0.6124 ( 4075 PWs) bands (ev): -23.6947 -23.6947 -19.1337 -19.1247 -18.8792 -18.8682 -18.8644 -18.8626 -13.0195 -13.0195 -12.7245 -12.7243 -8.4409 -8.4056 -7.5433 -7.5041 -7.4792 -7.4630 -3.4446 -3.4294 -3.3587 -3.3499 -3.2347 -3.2267 -2.9787 -2.9763 -2.5297 -2.5283 -1.9250 -1.9148 -1.8390 -1.8295 -1.5619 -1.5588 -1.2997 -1.2885 -1.1699 -1.1581 -1.1363 -1.1349 1.5841 1.5885 2.9374 2.9768 k = 0.4167 0.1443 0.6124 ( 4077 PWs) bands (ev): -23.6948 -23.6948 -19.1332 -19.1244 -18.8792 -18.8681 -18.8644 -18.8625 -13.0201 -13.0201 -12.7255 -12.7254 -8.4389 -8.4042 -7.5423 -7.5067 -7.4793 -7.4634 -3.4450 -3.4300 -3.3562 -3.3465 -3.2415 -3.2347 -2.9691 -2.9663 -2.5354 -2.5341 -1.9224 -1.9122 -1.8490 -1.8395 -1.5467 -1.5440 -1.2995 -1.2883 -1.1695 -1.1577 -1.1373 -1.1359 1.5780 1.5822 2.9358 2.9736 k = 0.4083 0.1588 0.6124 ( 4085 PWs) bands (ev): -23.6949 -23.6949 -19.1328 -19.1241 -18.8792 -18.8680 -18.8643 -18.8624 -13.0206 -13.0206 -12.7264 -12.7263 -8.4372 -8.4030 -7.5412 -7.5092 -7.4792 -7.4638 -3.4453 -3.4304 -3.3538 -3.3432 -3.2477 -3.2420 -2.9607 -2.9574 -2.5406 -2.5393 -1.9189 -1.9088 -1.8585 -1.8490 -1.5337 -1.5313 -1.2994 -1.2883 -1.1690 -1.1573 -1.1383 -1.1368 1.5727 1.5766 2.9343 2.9709 k = 0.4000 0.1732 0.6124 ( 4080 PWs) bands (ev): -23.6950 -23.6950 -19.1325 -19.1238 -18.8791 -18.8679 -18.8643 -18.8624 -13.0210 -13.0210 -12.7272 -12.7270 -8.4358 -8.4020 -7.5402 -7.5114 -7.4792 -7.4641 -3.4456 -3.4307 -3.3515 -3.3402 -3.2529 -3.2482 -2.9537 -2.9501 -2.5449 -2.5438 -1.9146 -1.9049 -1.8674 -1.8581 -1.5232 -1.5211 -1.2994 -1.2882 -1.1686 -1.1570 -1.1390 -1.1377 1.5683 1.5720 2.9332 2.9687 k = 0.3917 0.1876 0.6124 ( 4080 PWs) bands (ev): -23.6951 -23.6950 -19.1322 -19.1236 -18.8791 -18.8679 -18.8643 -18.8623 -13.0213 -13.0213 -12.7277 -12.7275 -8.4347 -8.4013 -7.5393 -7.5132 -7.4791 -7.4644 -3.4457 -3.4309 -3.3497 -3.3377 -3.2569 -3.2531 -2.9484 -2.9446 -2.5481 -2.5472 -1.9096 -1.9007 -1.8751 -1.8664 -1.5155 -1.5136 -1.2993 -1.2882 -1.1683 -1.1567 -1.1396 -1.1384 1.5650 1.5686 2.9323 2.9670 k = 0.3833 0.2021 0.6124 ( 4084 PWs) bands (ev): -23.6951 -23.6951 -19.1321 -19.1235 -18.8791 -18.8678 -18.8643 -18.8623 -13.0215 -13.0215 -12.7280 -12.7279 -8.4341 -8.4009 -7.5386 -7.5144 -7.4791 -7.4645 -3.4458 -3.4310 -3.3485 -3.3360 -3.2594 -3.2563 -2.9452 -2.9412 -2.5501 -2.5494 -1.9044 -1.8978 -1.8804 -1.8735 -1.5108 -1.5090 -1.2993 -1.2882 -1.1680 -1.1565 -1.1399 -1.1389 1.5630 1.5665 2.9318 2.9660 k = 0.3750 0.2165 0.6124 ( 4089 PWs) bands (ev): -23.6951 -23.6951 -19.1320 -19.1235 -18.8791 -18.8678 -18.8642 -18.8623 -13.0215 -13.0215 -12.7281 -12.7280 -8.4339 -8.4007 -7.5384 -7.5148 -7.4791 -7.4646 -3.4459 -3.4310 -3.3481 -3.3354 -3.2603 -3.2574 -2.9441 -2.9401 -2.5508 -2.5501 -1.9008 -1.8981 -1.8811 -1.8774 -1.5092 -1.5075 -1.2993 -1.2882 -1.1679 -1.1564 -1.1401 -1.1391 1.5623 1.5658 2.9316 2.9656 k = 0.3750 0.2165 0.6124 ( 4089 PWs) bands (ev): -23.6951 -23.6951 -19.1320 -19.1235 -18.8791 -18.8678 -18.8642 -18.8623 -13.0215 -13.0215 -12.7281 -12.7280 -8.4339 -8.4007 -7.5384 -7.5148 -7.4791 -7.4646 -3.4459 -3.4310 -3.3481 -3.3354 -3.2603 -3.2574 -2.9441 -2.9401 -2.5508 -2.5501 -1.9008 -1.8981 -1.8811 -1.8774 -1.5092 -1.5075 -1.2993 -1.2882 -1.1679 -1.1564 -1.1401 -1.1391 1.5623 1.5658 2.9316 2.9656 k = 0.3665 0.2116 0.5985 ( 4083 PWs) bands (ev): -23.6954 -23.6954 -19.1307 -19.1218 -18.8793 -18.8674 -18.8643 -18.8621 -13.0193 -13.0193 -12.7356 -12.7354 -8.4269 -8.3925 -7.5430 -7.5197 -7.4828 -7.4665 -3.4393 -3.4243 -3.3459 -3.3332 -3.2676 -3.2648 -2.9262 -2.9218 -2.5469 -2.5462 -1.9273 -1.9234 -1.8759 -1.8708 -1.4986 -1.4969 -1.3016 -1.2902 -1.1682 -1.1566 -1.1377 -1.1369 1.5489 1.5523 2.9501 2.9861 k = 0.3580 0.2067 0.5845 ( 4079 PWs) bands (ev): -23.6958 -23.6958 -19.1290 -19.1199 -18.8794 -18.8669 -18.8643 -18.8619 -13.0173 -13.0173 -12.7437 -12.7435 -8.4190 -8.3834 -7.5478 -7.5250 -7.4867 -7.4688 -3.4345 -3.4201 -3.3396 -3.3279 -3.2747 -3.2719 -2.9093 -2.9045 -2.5434 -2.5428 -1.9523 -1.9480 -1.8684 -1.8630 -1.4879 -1.4861 -1.3039 -1.2922 -1.1686 -1.1570 -1.1354 -1.1347 1.5335 1.5367 2.9681 3.0061 k = 0.3494 0.2017 0.5706 ( 4079 PWs) bands (ev): -23.6963 -23.6963 -19.1271 -19.1178 -18.8794 -18.8665 -18.8643 -18.8616 -13.0157 -13.0157 -12.7524 -12.7522 -8.4100 -8.3734 -7.5529 -7.5306 -7.4908 -7.4714 -3.4312 -3.4184 -3.3294 -3.3195 -3.2814 -3.2786 -2.8937 -2.8885 -2.5405 -2.5400 -1.9749 -1.9705 -1.8597 -1.8540 -1.4771 -1.4753 -1.3061 -1.2943 -1.1693 -1.1577 -1.1332 -1.1327 1.5160 1.5191 2.9855 3.0252 k = 0.3409 0.1968 0.5567 ( 4091 PWs) bands (ev): -23.6968 -23.6968 -19.1248 -19.1153 -18.8794 -18.8661 -18.8643 -18.8614 -13.0145 -13.0145 -12.7618 -12.7616 -8.4000 -8.3625 -7.5583 -7.5365 -7.4953 -7.4743 -3.4291 -3.4180 -3.3164 -3.3085 -3.2875 -3.2849 -2.8798 -2.8742 -2.5382 -2.5377 -1.9947 -1.9902 -1.8498 -1.8440 -1.4663 -1.4645 -1.3083 -1.2963 -1.1702 -1.1586 -1.1313 -1.1309 1.4965 1.4994 3.0018 3.0433 k = 0.3324 0.1919 0.5428 ( 4087 PWs) bands (ev): -23.6974 -23.6974 -19.1221 -19.1125 -18.8793 -18.8656 -18.8643 -18.8611 -13.0138 -13.0138 -12.7717 -12.7716 -8.3888 -8.3507 -7.5640 -7.5427 -7.4999 -7.4777 -3.4276 -3.4182 -3.3024 -3.2958 -3.2920 -3.2901 -2.8678 -2.8618 -2.5364 -2.5360 -2.0112 -2.0066 -1.8388 -1.8328 -1.4555 -1.4537 -1.3105 -1.2983 -1.1713 -1.1598 -1.1295 -1.1292 1.4750 1.4776 3.0171 3.0600 k = 0.3239 0.1870 0.5289 ( 4101 PWs) bands (ev): -23.6982 -23.6981 -19.1191 -19.1093 -18.8792 -18.8652 -18.8641 -18.8608 -13.0137 -13.0137 -12.7822 -12.7820 -8.3766 -8.3379 -7.5699 -7.5491 -7.5048 -7.4816 -3.4262 -3.4183 -3.3004 -3.2966 -3.2825 -3.2796 -2.8582 -2.8518 -2.5353 -2.5349 -2.0238 -2.0192 -1.8267 -1.8206 -1.4447 -1.4430 -1.3126 -1.3003 -1.1727 -1.1612 -1.1280 -1.1278 1.4514 1.4537 3.0309 3.0751 k = 0.3153 0.1821 0.5149 ( 4083 PWs) bands (ev): -23.6989 -23.6989 -19.1156 -19.1058 -18.8790 -18.8648 -18.8640 -18.8604 -13.0145 -13.0145 -12.7930 -12.7928 -8.3633 -8.3241 -7.5760 -7.5558 -7.5100 -7.4858 -3.4244 -3.4177 -3.3046 -3.3013 -3.2652 -3.2634 -2.8511 -2.8443 -2.5347 -2.5344 -2.0322 -2.0276 -1.8135 -1.8074 -1.4340 -1.4323 -1.3147 -1.3023 -1.1743 -1.1629 -1.1268 -1.1266 1.4258 1.4280 3.0432 3.0884 k = 0.3068 0.1771 0.5010 ( 4091 PWs) bands (ev): -23.6998 -23.6998 -19.1117 -19.1018 -18.8788 -18.8645 -18.8637 -18.8601 -13.0162 -13.0162 -12.8040 -12.8038 -8.3489 -8.3094 -7.5824 -7.5627 -7.5155 -7.4906 -3.4220 -3.4163 -3.3086 -3.3055 -3.2466 -3.2461 -2.8467 -2.8395 -2.5347 -2.5344 -2.0362 -2.0315 -1.7993 -1.7932 -1.4235 -1.4217 -1.3168 -1.3043 -1.1761 -1.1648 -1.1259 -1.1258 1.3983 1.4002 3.0539 3.0998 k = 0.2983 0.1722 0.4871 ( 4083 PWs) bands (ev): -23.7007 -23.7007 -19.1073 -19.0975 -18.8784 -18.8643 -18.8632 -18.8598 -13.0191 -13.0191 -12.8150 -12.8148 -8.3335 -8.2938 -7.5889 -7.5698 -7.5213 -7.4958 -3.4185 -3.4136 -3.3121 -3.3091 -3.2281 -3.2274 -2.8450 -2.8375 -2.5353 -2.5350 -2.0355 -2.0309 -1.7842 -1.7780 -1.4130 -1.4113 -1.3189 -1.3063 -1.1782 -1.1669 -1.1254 -1.1253 1.3689 1.3705 3.0628 3.1091 k = 0.2898 0.1673 0.4732 ( 4085 PWs) bands (ev): -23.7018 -23.7018 -19.1025 -19.0927 -18.8781 -18.8641 -18.8628 -18.8594 -13.0235 -13.0235 -12.8258 -12.8256 -8.3170 -8.2773 -7.5957 -7.5770 -7.5274 -7.5015 -3.4138 -3.4096 -3.3149 -3.3120 -3.2096 -3.2079 -2.8460 -2.8381 -2.5364 -2.5361 -2.0304 -2.0258 -1.7681 -1.7620 -1.4027 -1.4010 -1.3209 -1.3083 -1.1805 -1.1693 -1.1252 -1.1251 1.3376 1.3390 3.0700 3.1163 k = 0.2812 0.1624 0.4593 ( 4089 PWs) bands (ev): -23.7029 -23.7029 -19.0973 -19.0875 -18.8777 -18.8639 -18.8623 -18.8591 -13.0295 -13.0295 -12.8361 -12.8359 -8.2996 -8.2599 -7.6026 -7.5844 -7.5338 -7.5077 -3.4078 -3.4042 -3.3171 -3.3142 -3.1909 -3.1881 -2.8493 -2.8411 -2.5379 -2.5377 -2.0208 -2.0162 -1.7512 -1.7451 -1.3926 -1.3909 -1.3230 -1.3103 -1.1830 -1.1719 -1.1254 -1.1254 1.3045 1.3057 3.0754 3.1214 k = 0.2727 0.1575 0.4454 ( 4089 PWs) bands (ev): -23.7041 -23.7041 -19.0916 -19.0819 -18.8772 -18.8637 -18.8618 -18.8587 -13.0375 -13.0374 -12.8457 -12.8454 -8.2812 -8.2418 -7.6097 -7.5918 -7.5405 -7.5143 -3.4002 -3.3971 -3.3186 -3.3158 -3.1720 -3.1683 -2.8547 -2.8462 -2.5400 -2.5398 -2.0071 -2.0025 -1.7335 -1.7274 -1.3826 -1.3809 -1.3250 -1.3124 -1.1856 -1.1746 -1.1261 -1.1260 1.2697 1.2706 3.0791 3.1244 k = 0.2642 0.1525 0.4314 ( 4089 PWs) bands (ev): -23.7054 -23.7054 -19.0854 -19.0758 -18.8767 -18.8635 -18.8612 -18.8583 -13.0475 -13.0475 -12.8542 -12.8540 -8.2621 -8.2229 -7.6170 -7.5994 -7.5474 -7.5214 -3.3910 -3.3883 -3.3194 -3.3166 -3.1533 -3.1486 -2.8617 -2.8528 -2.5425 -2.5423 -1.9897 -1.9851 -1.7152 -1.7091 -1.3729 -1.3712 -1.3270 -1.3144 -1.1884 -1.1776 -1.1271 -1.1271 1.2332 1.2340 3.0813 3.1256 k = 0.2557 0.1476 0.4175 ( 4093 PWs) bands (ev): -23.7068 -23.7068 -19.0788 -19.0693 -18.8762 -18.8633 -18.8607 -18.8580 -13.0598 -13.0597 -12.8616 -12.8614 -8.2421 -8.2033 -7.6243 -7.6071 -7.5547 -7.5290 -3.3801 -3.3778 -3.3194 -3.3167 -3.1349 -3.1293 -2.8697 -2.8605 -2.5454 -2.5452 -1.9690 -1.9644 -1.6962 -1.6902 -1.3633 -1.3617 -1.3289 -1.3164 -1.1914 -1.1807 -1.1286 -1.1286 1.1951 1.1957 3.0819 3.1250 k = 0.2472 0.1427 0.4036 ( 4081 PWs) bands (ev): -23.7083 -23.7083 -19.0717 -19.0624 -18.8756 -18.8630 -18.8602 -18.8576 -13.0743 -13.0742 -12.8678 -12.8677 -8.2215 -8.1832 -7.6317 -7.6148 -7.5622 -7.5369 -3.3674 -3.3655 -3.3188 -3.3161 -3.1172 -3.1107 -2.8782 -2.8687 -2.5486 -2.5485 -1.9454 -1.9407 -1.6766 -1.6707 -1.3540 -1.3525 -1.3308 -1.3184 -1.1945 -1.1840 -1.1305 -1.1305 1.1556 1.1560 3.0812 3.1228 k = 0.2386 0.1378 0.3897 ( 4081 PWs) bands (ev): -23.7099 -23.7098 -19.0642 -19.0551 -18.8750 -18.8628 -18.8596 -18.8572 -13.0908 -13.0907 -12.8729 -12.8727 -8.2004 -8.1626 -7.6392 -7.6225 -7.5700 -7.5453 -3.3530 -3.3513 -3.3174 -3.3147 -3.1005 -3.0932 -2.8865 -2.8766 -2.5522 -2.5521 -1.9193 -1.9146 -1.6566 -1.6508 -1.3449 -1.3437 -1.3325 -1.3204 -1.1977 -1.1873 -1.1329 -1.1328 1.1145 1.1148 3.0793 3.1192 k = 0.2301 0.1329 0.3758 ( 4067 PWs) bands (ev): -23.7115 -23.7115 -19.0563 -19.0473 -18.8744 -18.8625 -18.8591 -18.8568 -13.1093 -13.1092 -12.8768 -12.8767 -8.1787 -8.1416 -7.6467 -7.6302 -7.5781 -7.5540 -3.3368 -3.3354 -3.3153 -3.3126 -3.0852 -3.0771 -2.8938 -2.8836 -2.5561 -2.5560 -1.8911 -1.8864 -1.6362 -1.6305 -1.3372 -1.3362 -1.3321 -1.3223 -1.2009 -1.1908 -1.1357 -1.1356 1.0722 1.0724 3.0764 3.1144 k = 0.2216 0.1279 0.3619 ( 4065 PWs) bands (ev): -23.7131 -23.7131 -19.0480 -19.0392 -18.8737 -18.8623 -18.8585 -18.8564 -13.1295 -13.1293 -12.8799 -12.8798 -8.1567 -8.1204 -7.6542 -7.6379 -7.5863 -7.5631 -3.3193 -3.3177 -3.3124 -3.3093 -3.0720 -3.0632 -2.8992 -2.8889 -2.5602 -2.5602 -1.8612 -1.8565 -1.6154 -1.6099 -1.3373 -1.3280 -1.3252 -1.3238 -1.2042 -1.1943 -1.1389 -1.1387 1.0286 1.0287 3.0725 3.1086 k = 0.2131 0.1230 0.3479 ( 4069 PWs) bands (ev): -23.7149 -23.7149 -19.0393 -19.0308 -18.8731 -18.8620 -18.8580 -18.8560 -13.1511 -13.1509 -12.8821 -12.8820 -8.1344 -8.0989 -7.6617 -7.6455 -7.5947 -7.5724 -3.3092 -3.3078 -3.2981 -3.2976 -3.0613 -3.0523 -2.9018 -2.8917 -2.5646 -2.5646 -1.8299 -1.8252 -1.5945 -1.5890 -1.3387 -1.3265 -1.3189 -1.3172 -1.2076 -1.1979 -1.1426 -1.1423 0.9838 0.9838 3.0678 3.1020 k = 0.2045 0.1181 0.3340 ( 4067 PWs) bands (ev): -23.7167 -23.7167 -19.0304 -19.0221 -18.8724 -18.8618 -18.8574 -18.8557 -13.1738 -13.1737 -12.8837 -12.8836 -8.1120 -8.0773 -7.6692 -7.6531 -7.6032 -7.5820 -3.3051 -3.3032 -3.2773 -3.2770 -3.0538 -3.0448 -2.9007 -2.8912 -2.5693 -2.5693 -1.7976 -1.7929 -1.5734 -1.5681 -1.3401 -1.3281 -1.3110 -1.3092 -1.2109 -1.2015 -1.1466 -1.1463 0.9380 0.9380 3.0625 3.0947 k = 0.1960 0.1132 0.3201 ( 4063 PWs) bands (ev): -23.7185 -23.7185 -19.0211 -19.0130 -18.8717 -18.8615 -18.8569 -18.8553 -13.1976 -13.1974 -12.8848 -12.8847 -8.0895 -8.0558 -7.6766 -7.6605 -7.6119 -7.5918 -3.3004 -3.2985 -3.2550 -3.2545 -3.0493 -3.0408 -2.8957 -2.8873 -2.5741 -2.5741 -1.7645 -1.7598 -1.5523 -1.5471 -1.3415 -1.3296 -1.3033 -1.3015 -1.2142 -1.2051 -1.1509 -1.1506 0.8912 0.8913 3.0566 3.0869 k = 0.1875 0.1083 0.3062 ( 4065 PWs) bands (ev): -23.7204 -23.7204 -19.0116 -19.0038 -18.8710 -18.8613 -18.8564 -18.8549 -13.2220 -13.2218 -12.8855 -12.8854 -8.0671 -8.0344 -7.6839 -7.6679 -7.6206 -7.6017 -3.2951 -3.2933 -3.2319 -3.2309 -3.0474 -3.0397 -2.8871 -2.8800 -2.5791 -2.5791 -1.7309 -1.7262 -1.5312 -1.5261 -1.3426 -1.3309 -1.2959 -1.2941 -1.2174 -1.2087 -1.1556 -1.1552 0.8436 0.8437 3.0503 3.0787 k = 0.1790 0.1033 0.2923 ( 4061 PWs) bands (ev): -23.7222 -23.7222 -19.0019 -18.9944 -18.8703 -18.8610 -18.8558 -18.8545 -13.2469 -13.2468 -12.8858 -12.8858 -8.0449 -8.0133 -7.6911 -7.6751 -7.6293 -7.6116 -3.2894 -3.2875 -3.2084 -3.2069 -3.0471 -3.0400 -2.8757 -2.8699 -2.5842 -2.5842 -1.6971 -1.6924 -1.5102 -1.5053 -1.3434 -1.3320 -1.2887 -1.2869 -1.2206 -1.2123 -1.1606 -1.1600 0.7953 0.7954 3.0437 3.0702 k = 0.1705 0.0984 0.2784 ( 4077 PWs) bands (ev): -23.7242 -23.7242 -18.9921 -18.9848 -18.8696 -18.8608 -18.8553 -18.8542 -13.2722 -13.2720 -12.8859 -12.8859 -8.0230 -7.9925 -7.6981 -7.6822 -7.6379 -7.6216 -3.2831 -3.2813 -3.1854 -3.1833 -3.0467 -3.0402 -2.8625 -2.8580 -2.5895 -2.5895 -1.6632 -1.6585 -1.4895 -1.4847 -1.3440 -1.3328 -1.2819 -1.2801 -1.2237 -1.2157 -1.1657 -1.1652 0.7465 0.7466 3.0368 3.0616 k = 0.1619 0.0935 0.2644 ( 4073 PWs) bands (ev): -23.7261 -23.7260 -18.9821 -18.9752 -18.8689 -18.8605 -18.8549 -18.8538 -13.2975 -13.2973 -12.8858 -12.8858 -8.0015 -7.9722 -7.7050 -7.6891 -7.6465 -7.6316 -3.2764 -3.2747 -3.1645 -3.1618 -3.0442 -3.0381 -2.8482 -2.8447 -2.5948 -2.5948 -1.6296 -1.6248 -1.4690 -1.4644 -1.3442 -1.3332 -1.2754 -1.2735 -1.2267 -1.2191 -1.1711 -1.1704 0.6973 0.6973 3.0298 3.0528 k = 0.1534 0.0886 0.2505 ( 4069 PWs) bands (ev): -23.7279 -23.7279 -18.9722 -18.9655 -18.8682 -18.8603 -18.8544 -18.8535 -13.3227 -13.3226 -12.8856 -12.8855 -7.9805 -7.9525 -7.7116 -7.6958 -7.6549 -7.6414 -3.2693 -3.2677 -3.1478 -3.1447 -3.0369 -3.0313 -2.8334 -2.8308 -2.6002 -2.6002 -1.5963 -1.5915 -1.4490 -1.4445 -1.3439 -1.3332 -1.2692 -1.2673 -1.2295 -1.2224 -1.1766 -1.1758 0.6478 0.6478 3.0227 3.0440 k = 0.1449 0.0837 0.2366 ( 4065 PWs) bands (ev): -23.7298 -23.7298 -18.9623 -18.9559 -18.8675 -18.8601 -18.8539 -18.8532 -13.3477 -13.3476 -12.8852 -12.8852 -7.9601 -7.9334 -7.7181 -7.7022 -7.6631 -7.6510 -3.2619 -3.2604 -3.1369 -3.1339 -3.0228 -3.0179 -2.8184 -2.8165 -2.6057 -2.6057 -1.5636 -1.5588 -1.4295 -1.4252 -1.3432 -1.3327 -1.2633 -1.2613 -1.2322 -1.2255 -1.1821 -1.1813 0.5982 0.5982 3.0155 3.0352 k = 0.1364 0.0787 0.2227 ( 4069 PWs) bands (ev): -23.7317 -23.7317 -18.9524 -18.9463 -18.8668 -18.8598 -18.8535 -18.8528 -13.3723 -13.3722 -12.8848 -12.8847 -7.9405 -7.9151 -7.7242 -7.7084 -7.6711 -7.6604 -3.2542 -3.2528 -3.1319 -3.1293 -3.0019 -2.9980 -2.8036 -2.8022 -2.6111 -2.6111 -1.5317 -1.5268 -1.4106 -1.4064 -1.3419 -1.3317 -1.2579 -1.2557 -1.2346 -1.2284 -1.1877 -1.1867 0.5487 0.5487 3.0084 3.0265 k = 0.1278 0.0738 0.2088 ( 4067 PWs) bands (ev): -23.7334 -23.7334 -18.9428 -18.9370 -18.8661 -18.8596 -18.8531 -18.8525 -13.3963 -13.3962 -12.8843 -12.8843 -7.9217 -7.8977 -7.7300 -7.7143 -7.6788 -7.6695 -3.2464 -3.2450 -3.1312 -3.1290 -2.9763 -2.9733 -2.7891 -2.7882 -2.6166 -2.6165 -1.5008 -1.4958 -1.3925 -1.3883 -1.3400 -1.3301 -1.2529 -1.2504 -1.2367 -1.2312 -1.1932 -1.1921 0.4996 0.4996 3.0013 3.0178 k = 0.1193 0.0689 0.1948 ( 4067 PWs) bands (ev): -23.7352 -23.7352 -18.9333 -18.9279 -18.8654 -18.8594 -18.8527 -18.8522 -13.4195 -13.4194 -12.8837 -12.8837 -7.9039 -7.8812 -7.7354 -7.7200 -7.6862 -7.6783 -3.2385 -3.2372 -3.1328 -3.1310 -2.9480 -2.9458 -2.7751 -2.7746 -2.6220 -2.6219 -1.4710 -1.4659 -1.3753 -1.3711 -1.3374 -1.3279 -1.2487 -1.2456 -1.2380 -1.2336 -1.1985 -1.1972 0.4510 0.4510 2.9942 3.0091 k = 0.1108 0.0640 0.1809 ( 4059 PWs) bands (ev): -23.7369 -23.7369 -18.9242 -18.9191 -18.8647 -18.8591 -18.8523 -18.8519 -13.4419 -13.4418 -12.8832 -12.8832 -7.8871 -7.8659 -7.7403 -7.7252 -7.6932 -7.6866 -3.2305 -3.2293 -3.1357 -3.1342 -2.9185 -2.9170 -2.7617 -2.7615 -2.6272 -2.6272 -1.4427 -1.4374 -1.3593 -1.3548 -1.3340 -1.3250 -1.2462 -1.2414 -1.2379 -1.2355 -1.2035 -1.2021 0.4032 0.4032 2.9872 3.0006 k = 0.1023 0.0590 0.1670 ( 4063 PWs) bands (ev): -23.7385 -23.7385 -18.9154 -18.9107 -18.8640 -18.8589 -18.8520 -18.8517 -13.4632 -13.4631 -12.8826 -12.8826 -7.8714 -7.8519 -7.7447 -7.7301 -7.6998 -7.6944 -3.2226 -3.2214 -3.1392 -3.1379 -2.8888 -2.8877 -2.7490 -2.7490 -2.6324 -2.6323 -1.4160 -1.4104 -1.3450 -1.3396 -1.3292 -1.3214 -1.2458 -1.2397 -1.2356 -1.2348 -1.2082 -1.2066 0.3565 0.3565 2.9802 2.9920 k = 0.0938 0.0541 0.1531 ( 4063 PWs) bands (ev): -23.7400 -23.7400 -18.9071 -18.9027 -18.8633 -18.8586 -18.8516 -18.8514 -13.4834 -13.4833 -12.8821 -12.8821 -7.8570 -7.8392 -7.7483 -7.7345 -7.7060 -7.7016 -3.2148 -3.2138 -3.1428 -3.1416 -2.8595 -2.8587 -2.7373 -2.7371 -2.6373 -2.6373 -1.3912 -1.3850 -1.3338 -1.3256 -1.3220 -1.3171 -1.2463 -1.2408 -1.2324 -1.2314 -1.2124 -1.2105 0.3112 0.3112 2.9733 2.9835 k = 0.0852 0.0492 0.1392 ( 4071 PWs) bands (ev): -23.7414 -23.7414 -18.8994 -18.8954 -18.8625 -18.8583 -18.8513 -18.8512 -13.5022 -13.5022 -12.8815 -12.8815 -7.8440 -7.8282 -7.7511 -7.7383 -7.7117 -7.7083 -3.2073 -3.2063 -3.1464 -3.1453 -2.8311 -2.8307 -2.7264 -2.7261 -2.6420 -2.6420 -1.3687 -1.3617 -1.3263 -1.3132 -1.3120 -1.3119 -1.2467 -1.2419 -1.2292 -1.2278 -1.2159 -1.2136 0.2676 0.2677 2.9664 2.9749 k = 0.0767 0.0443 0.1253 ( 4071 PWs) bands (ev): -23.7427 -23.7427 -18.8922 -18.8886 -18.8617 -18.8579 -18.8511 -18.8509 -13.5197 -13.5196 -12.8810 -12.8810 -7.8326 -7.8189 -7.7528 -7.7414 -7.7169 -7.7144 -3.2001 -3.1992 -3.1497 -3.1488 -2.8043 -2.8041 -2.7163 -2.7159 -2.6464 -2.6463 -1.3488 -1.3406 -1.3202 -1.3065 -1.3018 -1.3016 -1.2467 -1.2426 -1.2263 -1.2245 -1.2184 -1.2157 0.2262 0.2263 2.9594 2.9662 k = 0.0682 0.0394 0.1113 ( 4071 PWs) bands (ev): -23.7439 -23.7439 -18.8858 -18.8827 -18.8607 -18.8574 -18.8508 -18.8507 -13.5356 -13.5356 -12.8806 -12.8806 -7.8228 -7.8117 -7.7533 -7.7438 -7.7216 -7.7198 -3.1933 -3.1925 -3.1528 -3.1520 -2.7794 -2.7794 -2.7071 -2.7067 -2.6503 -2.6503 -1.3320 -1.3222 -1.3144 -1.3000 -1.2924 -1.2923 -1.2460 -1.2426 -1.2240 -1.2222 -1.2193 -1.2164 0.1874 0.1874 2.9525 2.9577 k = 0.0597 0.0344 0.0974 ( 4065 PWs) bands (ev): -23.7450 -23.7450 -18.8802 -18.8776 -18.8594 -18.8568 -18.8506 -18.8505 -13.5499 -13.5499 -12.8801 -12.8801 -7.8150 -7.8066 -7.7525 -7.7452 -7.7258 -7.7246 -3.1870 -3.1863 -3.1555 -3.1548 -2.7570 -2.7568 -2.6987 -2.6983 -2.6538 -2.6537 -1.3189 -1.3101 -1.3054 -1.2932 -1.2848 -1.2846 -1.2442 -1.2417 -1.2222 -1.2216 -1.2174 -1.2156 0.1515 0.1516 2.9457 2.9493 k = 0.0511 0.0295 0.0835 ( 4061 PWs) bands (ev): -23.7459 -23.7459 -18.8755 -18.8736 -18.8579 -18.8560 -18.8504 -18.8504 -13.5625 -13.5625 -12.8798 -12.8798 -7.8090 -7.8032 -7.7506 -7.7456 -7.7295 -7.7287 -3.1813 -3.1807 -3.1579 -3.1573 -2.7374 -2.7372 -2.6911 -2.6907 -2.6566 -2.6566 -1.3091 -1.3047 -1.2933 -1.2864 -1.2789 -1.2787 -1.2414 -1.2397 -1.2206 -1.2203 -1.2149 -1.2139 0.1192 0.1192 2.9390 2.9414 k = 0.0426 0.0246 0.0696 ( 4059 PWs) bands (ev): -23.7468 -23.7468 -18.8718 -18.8706 -18.8562 -18.8549 -18.8503 -18.8502 -13.5733 -13.5733 -12.8794 -12.8794 -7.8048 -7.8014 -7.7481 -7.7451 -7.7326 -7.7321 -3.1763 -3.1759 -3.1599 -3.1594 -2.7212 -2.7210 -2.6841 -2.6838 -2.6588 -2.6587 -1.3022 -1.3002 -1.2841 -1.2807 -1.2746 -1.2745 -1.2377 -1.2367 -1.2184 -1.2177 -1.2125 -1.2119 0.0907 0.0907 2.9328 2.9342 k = 0.0341 0.0197 0.0557 ( 4055 PWs) bands (ev): -23.7474 -23.7474 -18.8692 -18.8685 -18.8542 -18.8535 -18.8501 -18.8501 -13.5822 -13.5822 -12.8792 -12.8792 -7.8022 -7.8004 -7.7455 -7.7439 -7.7352 -7.7349 -3.1722 -3.1718 -3.1615 -3.1611 -2.7090 -2.7088 -2.6774 -2.6772 -2.6601 -2.6601 -1.2974 -1.2966 -1.2776 -1.2762 -1.2717 -1.2716 -1.2337 -1.2333 -1.2154 -1.2146 -1.2104 -1.2100 0.0666 0.0666 2.9271 2.9279 k = 0.0256 0.0148 0.0418 ( 4055 PWs) bands (ev): -23.7480 -23.7480 -18.8675 -18.8672 -18.8525 -18.8522 -18.8500 -18.8500 -13.5892 -13.5892 -12.8789 -12.8789 -7.8007 -7.8000 -7.7431 -7.7424 -7.7372 -7.7371 -3.1688 -3.1685 -3.1628 -3.1625 -2.7008 -2.7007 -2.6711 -2.6710 -2.6608 -2.6608 -1.2942 -1.2940 -1.2733 -1.2728 -1.2699 -1.2699 -1.2303 -1.2301 -1.2120 -1.2113 -1.2085 -1.2083 0.0474 0.0474 2.9225 2.9228 k = 0.0170 0.0098 0.0278 ( 4055 PWs) bands (ev): -23.7483 -23.7483 -18.8664 -18.8663 -18.8511 -18.8510 -18.8500 -18.8500 -13.5943 -13.5943 -12.8788 -12.8788 -7.8000 -7.7998 -7.7413 -7.7411 -7.7386 -7.7386 -3.1663 -3.1661 -3.1637 -3.1635 -2.6960 -2.6960 -2.6657 -2.6657 -2.6609 -2.6609 -1.2923 -1.2922 -1.2704 -1.2703 -1.2689 -1.2689 -1.2278 -1.2277 -1.2089 -1.2083 -1.2071 -1.2069 0.0333 0.0333 2.9189 2.9190 k = 0.0085 0.0049 0.0139 ( 4027 PWs) bands (ev): -23.7485 -23.7485 -18.8659 -18.8659 -18.8502 -18.8502 -18.8499 -18.8499 -13.5973 -13.5973 -12.8787 -12.8787 -7.7997 -7.7997 -7.7401 -7.7401 -7.7395 -7.7395 -3.1648 -3.1647 -3.1641 -3.1640 -2.6937 -2.6937 -2.6621 -2.6621 -2.6609 -2.6609 -1.2912 -1.2912 -1.2687 -1.2687 -1.2683 -1.2683 -1.2263 -1.2262 -1.2066 -1.2064 -1.2061 -1.2061 0.0248 0.0248 2.9167 2.9167 k = 0.0000 0.0000 0.0000 ( 4015 PWs) bands (ev): -23.7486 -23.7486 -18.8657 -18.8657 -18.8499 -18.8499 -18.8498 -18.8498 -13.5983 -13.5983 -12.8787 -12.8787 -7.7997 -7.7997 -7.7398 -7.7398 -7.7397 -7.7397 -3.1643 -3.1643 -3.1643 -3.1643 -2.6930 -2.6930 -2.6608 -2.6608 -2.6608 -2.6608 -1.2909 -1.2909 -1.2682 -1.2682 -1.2682 -1.2682 -1.2258 -1.2258 -1.2058 -1.2058 -1.2058 -1.2058 0.0220 0.0220 2.9160 2.9160 k = 0.0000 0.0000 0.0000 ( 4015 PWs) bands (ev): -23.7486 -23.7486 -18.8657 -18.8657 -18.8499 -18.8499 -18.8498 -18.8498 -13.5983 -13.5983 -12.8787 -12.8787 -7.7997 -7.7997 -7.7398 -7.7398 -7.7397 -7.7397 -3.1643 -3.1643 -3.1643 -3.1643 -2.6930 -2.6930 -2.6608 -2.6608 -2.6608 -2.6608 -1.2909 -1.2909 -1.2682 -1.2682 -1.2682 -1.2682 -1.2258 -1.2258 -1.2058 -1.2058 -1.2058 -1.2058 0.0220 0.0220 2.9160 2.9160 k = 0.0139 0.0080 0.0057 ( 4033 PWs) bands (ev): -23.7486 -23.7486 -18.8659 -18.8659 -18.8502 -18.8502 -18.8499 -18.8499 -13.5973 -13.5973 -12.8787 -12.8787 -7.7997 -7.7997 -7.7401 -7.7401 -7.7395 -7.7395 -3.1645 -3.1644 -3.1644 -3.1644 -2.6937 -2.6937 -2.6621 -2.6621 -2.6608 -2.6608 -1.2912 -1.2912 -1.2688 -1.2687 -1.2683 -1.2683 -1.2263 -1.2263 -1.2067 -1.2064 -1.2060 -1.2060 0.0248 0.0248 2.9167 2.9167 k = 0.0278 0.0160 0.0113 ( 4045 PWs) bands (ev): -23.7483 -23.7483 -18.8664 -18.8664 -18.8510 -18.8510 -18.8499 -18.8499 -13.5943 -13.5943 -12.8788 -12.8788 -7.7999 -7.7999 -7.7411 -7.7411 -7.7387 -7.7387 -3.1650 -3.1649 -3.1649 -3.1647 -2.6961 -2.6961 -2.6657 -2.6657 -2.6607 -2.6607 -1.2923 -1.2923 -1.2704 -1.2704 -1.2688 -1.2688 -1.2277 -1.2277 -1.2090 -1.2085 -1.2068 -1.2068 0.0333 0.0333 2.9190 2.9190 k = 0.0417 0.0241 0.0170 ( 4045 PWs) bands (ev): -23.7480 -23.7480 -18.8673 -18.8673 -18.8523 -18.8523 -18.8500 -18.8500 -13.5893 -13.5893 -12.8789 -12.8789 -7.8003 -7.8003 -7.7425 -7.7425 -7.7374 -7.7374 -3.1658 -3.1657 -3.1657 -3.1654 -2.7015 -2.7015 -2.6703 -2.6703 -2.6606 -2.6606 -1.2942 -1.2942 -1.2731 -1.2731 -1.2699 -1.2698 -1.2302 -1.2302 -1.2125 -1.2117 -1.2077 -1.2077 0.0473 0.0473 2.9227 2.9227 k = 0.0556 0.0321 0.0227 ( 4045 PWs) bands (ev): -23.7474 -23.7474 -18.8689 -18.8689 -18.8539 -18.8539 -18.8501 -18.8501 -13.5823 -13.5823 -12.8792 -12.8792 -7.8011 -7.8011 -7.7443 -7.7443 -7.7356 -7.7355 -3.1669 -3.1667 -3.1667 -3.1663 -2.7114 -2.7114 -2.6742 -2.6742 -2.6604 -2.6604 -1.2973 -1.2973 -1.2768 -1.2768 -1.2720 -1.2718 -1.2333 -1.2333 -1.2166 -1.2157 -1.2086 -1.2086 0.0664 0.0664 2.9278 2.9278 k = 0.0694 0.0401 0.0284 ( 4057 PWs) bands (ev): -23.7468 -23.7468 -18.8713 -18.8713 -18.8555 -18.8555 -18.8502 -18.8502 -13.5734 -13.5734 -12.8794 -12.8794 -7.8027 -7.8027 -7.7461 -7.7461 -7.7333 -7.7332 -3.1682 -3.1680 -3.1680 -3.1675 -2.7262 -2.7262 -2.6767 -2.6767 -2.6603 -2.6603 -1.3017 -1.3017 -1.2819 -1.2819 -1.2758 -1.2755 -1.2366 -1.2366 -1.2207 -1.2196 -1.2094 -1.2093 0.0902 0.0902 2.9341 2.9342 k = 0.0833 0.0481 0.0340 ( 4059 PWs) bands (ev): -23.7460 -23.7460 -18.8746 -18.8746 -18.8568 -18.8568 -18.8503 -18.8503 -13.5627 -13.5627 -12.8798 -12.8798 -7.8054 -7.8054 -7.7475 -7.7475 -7.7304 -7.7304 -3.1698 -3.1696 -3.1696 -3.1689 -2.7455 -2.7455 -2.6781 -2.6781 -2.6601 -2.6601 -1.3076 -1.3076 -1.2888 -1.2888 -1.2821 -1.2815 -1.2392 -1.2392 -1.2238 -1.2228 -1.2099 -1.2099 0.1183 0.1183 2.9416 2.9416 k = 0.0972 0.0561 0.0397 ( 4074 PWs) bands (ev): -23.7450 -23.7450 -18.8791 -18.8791 -18.8579 -18.8579 -18.8504 -18.8504 -13.5501 -13.5501 -12.8802 -12.8802 -7.8094 -7.8094 -7.7482 -7.7482 -7.7272 -7.7271 -3.1715 -3.1714 -3.1714 -3.1705 -2.7685 -2.7685 -2.6788 -2.6788 -2.6599 -2.6599 -1.3148 -1.3148 -1.2979 -1.2979 -1.2913 -1.2904 -1.2406 -1.2406 -1.2255 -1.2246 -1.2103 -1.2102 0.1501 0.1501 2.9499 2.9499 k = 0.1111 0.0642 0.0454 ( 4065 PWs) bands (ev): -23.7439 -23.7439 -18.8844 -18.8844 -18.8588 -18.8588 -18.8506 -18.8506 -13.5359 -13.5359 -12.8807 -12.8807 -7.8152 -7.8152 -7.7479 -7.7479 -7.7234 -7.7234 -3.1735 -3.1733 -3.1733 -3.1723 -2.7945 -2.7945 -2.6793 -2.6793 -2.6598 -2.6598 -1.3235 -1.3235 -1.3087 -1.3087 -1.3035 -1.3022 -1.2405 -1.2405 -1.2256 -1.2248 -1.2105 -1.2105 0.1852 0.1852 2.9591 2.9591 k = 0.1250 0.0722 0.0510 ( 4059 PWs) bands (ev): -23.7427 -23.7427 -18.8907 -18.8907 -18.8595 -18.8595 -18.8508 -18.8508 -13.5201 -13.5201 -12.8812 -12.8812 -7.8226 -7.8226 -7.7466 -7.7466 -7.7193 -7.7192 -3.1755 -3.1754 -3.1754 -3.1742 -2.8232 -2.8232 -2.6796 -2.6796 -2.6597 -2.6597 -1.3347 -1.3347 -1.3199 -1.3198 -1.3182 -1.3166 -1.2392 -1.2392 -1.2243 -1.2236 -1.2106 -1.2106 0.2229 0.2229 2.9688 2.9689 k = 0.1389 0.0802 0.0567 ( 4065 PWs) bands (ev): -23.7415 -23.7415 -18.8976 -18.8976 -18.8600 -18.8600 -18.8510 -18.8510 -13.5028 -13.5028 -12.8818 -12.8818 -7.8317 -7.8317 -7.7443 -7.7443 -7.7148 -7.7147 -3.1776 -3.1776 -3.1776 -3.1762 -2.8540 -2.8540 -2.6799 -2.6799 -2.6597 -2.6597 -1.3492 -1.3492 -1.3351 -1.3332 -1.3300 -1.3300 -1.2369 -1.2369 -1.2221 -1.2215 -1.2107 -1.2107 0.2628 0.2628 2.9791 2.9791 k = 0.1528 0.0882 0.0624 ( 4053 PWs) bands (ev): -23.7400 -23.7400 -18.9052 -18.9052 -18.8605 -18.8605 -18.8512 -18.8512 -13.4841 -13.4841 -12.8825 -12.8825 -7.8422 -7.8422 -7.7412 -7.7412 -7.7099 -7.7098 -3.1799 -3.1799 -3.1798 -3.1783 -2.8865 -2.8865 -2.6801 -2.6801 -2.6598 -2.6597 -1.3666 -1.3666 -1.3538 -1.3516 -1.3390 -1.3390 -1.2338 -1.2338 -1.2190 -1.2185 -1.2107 -1.2107 0.3044 0.3044 2.9897 2.9898 k = 0.1667 0.0962 0.0680 ( 4059 PWs) bands (ev): -23.7386 -23.7386 -18.9133 -18.9133 -18.8609 -18.8609 -18.8514 -18.8514 -13.4641 -13.4641 -12.8832 -12.8832 -7.8540 -7.8540 -7.7374 -7.7374 -7.7047 -7.7046 -3.1822 -3.1822 -3.1820 -3.1804 -2.9204 -2.9204 -2.6805 -2.6805 -2.6600 -2.6599 -1.3859 -1.3859 -1.3739 -1.3715 -1.3474 -1.3474 -1.2302 -1.2302 -1.2154 -1.2149 -1.2107 -1.2107 0.3471 0.3471 3.0007 3.0007 k = 0.1806 0.1042 0.0737 ( 4053 PWs) bands (ev): -23.7370 -23.7370 -18.9218 -18.9218 -18.8613 -18.8613 -18.8517 -18.8517 -13.4430 -13.4430 -12.8840 -12.8840 -7.8669 -7.8669 -7.7330 -7.7330 -7.6992 -7.6991 -3.1845 -3.1845 -3.1842 -3.1825 -2.9553 -2.9553 -2.6809 -2.6809 -2.6603 -2.6602 -1.4066 -1.4066 -1.3951 -1.3926 -1.3554 -1.3554 -1.2261 -1.2261 -1.2113 -1.2109 -1.2106 -1.2106 0.3905 0.3905 3.0120 3.0120 k = 0.1944 0.1123 0.0794 ( 4053 PWs) bands (ev): -23.7354 -23.7354 -18.9307 -18.9307 -18.8617 -18.8617 -18.8519 -18.8519 -13.4210 -13.4210 -12.8848 -12.8848 -7.8808 -7.8808 -7.7281 -7.7281 -7.6934 -7.6933 -3.1868 -3.1868 -3.1864 -3.1846 -2.9909 -2.9909 -2.6815 -2.6815 -2.6608 -2.6607 -1.4284 -1.4284 -1.4172 -1.4146 -1.3629 -1.3629 -1.2217 -1.2217 -1.2104 -1.2104 -1.2069 -1.2065 0.4343 0.4343 3.0237 3.0237 k = 0.2083 0.1203 0.0851 ( 4059 PWs) bands (ev): -23.7337 -23.7337 -18.9399 -18.9399 -18.8621 -18.8621 -18.8522 -18.8522 -13.3981 -13.3981 -12.8858 -12.8858 -7.8955 -7.8955 -7.7228 -7.7228 -7.6875 -7.6874 -3.1889 -3.1889 -3.1884 -3.1866 -3.0268 -3.0268 -2.6822 -2.6822 -2.6614 -2.6613 -1.4509 -1.4509 -1.4400 -1.4373 -1.3701 -1.3701 -1.2171 -1.2171 -1.2102 -1.2102 -1.2022 -1.2019 0.4781 0.4781 3.0356 3.0356 k = 0.2222 0.1283 0.0907 ( 4056 PWs) bands (ev): -23.7319 -23.7319 -18.9493 -18.9493 -18.8624 -18.8624 -18.8525 -18.8525 -13.3745 -13.3745 -12.8868 -12.8868 -7.9108 -7.9108 -7.7173 -7.7173 -7.6814 -7.6813 -3.1910 -3.1910 -3.1904 -3.1885 -3.0628 -3.0628 -2.6831 -2.6831 -2.6623 -2.6621 -1.4739 -1.4739 -1.4633 -1.4604 -1.3770 -1.3770 -1.2126 -1.2126 -1.2097 -1.2097 -1.1974 -1.1970 0.5214 0.5214 3.0478 3.0478 k = 0.2361 0.1363 0.0964 ( 4062 PWs) bands (ev): -23.7302 -23.7302 -18.9588 -18.9588 -18.8627 -18.8627 -18.8527 -18.8527 -13.3504 -13.3504 -12.8878 -12.8878 -7.9267 -7.9267 -7.7115 -7.7115 -7.6752 -7.6751 -3.1930 -3.1930 -3.1921 -3.1902 -3.0985 -3.0985 -2.6841 -2.6841 -2.6633 -2.6632 -1.4971 -1.4971 -1.4868 -1.4838 -1.3835 -1.3835 -1.2107 -1.2107 -1.2065 -1.2065 -1.1924 -1.1920 0.5641 0.5641 3.0602 3.0603 k = 0.2500 0.1443 0.1021 ( 4062 PWs) bands (ev): -23.7284 -23.7284 -18.9683 -18.9683 -18.8631 -18.8631 -18.8530 -18.8530 -13.3259 -13.3259 -12.8890 -12.8890 -7.9431 -7.9431 -7.7056 -7.7056 -7.6689 -7.6688 -3.1948 -3.1948 -3.1938 -3.1918 -3.1336 -3.1336 -2.6854 -2.6854 -2.6645 -2.6644 -1.5205 -1.5205 -1.5103 -1.5073 -1.3896 -1.3896 -1.2103 -1.2103 -1.2016 -1.2016 -1.1873 -1.1870 0.6058 0.6058 3.0728 3.0728 k = 0.2639 0.1524 0.1077 ( 4062 PWs) bands (ev): -23.7266 -23.7266 -18.9778 -18.9778 -18.8634 -18.8634 -18.8533 -18.8533 -13.3012 -13.3012 -12.8903 -12.8903 -7.9596 -7.9596 -7.6997 -7.6997 -7.6625 -7.6625 -3.1964 -3.1964 -3.1952 -3.1933 -3.1680 -3.1680 -2.6868 -2.6868 -2.6660 -2.6658 -1.5437 -1.5437 -1.5337 -1.5307 -1.3953 -1.3953 -1.2101 -1.2101 -1.1965 -1.1965 -1.1822 -1.1819 0.6463 0.6463 3.0856 3.0856 k = 0.2778 0.1604 0.1134 ( 4065 PWs) bands (ev): -23.7248 -23.7248 -18.9872 -18.9872 -18.8637 -18.8637 -18.8535 -18.8535 -13.2765 -13.2765 -12.8917 -12.8917 -7.9763 -7.9763 -7.6937 -7.6937 -7.6563 -7.6562 -3.2021 -3.2021 -3.1970 -3.1970 -3.1964 -3.1945 -2.6885 -2.6885 -2.6676 -2.6674 -1.5666 -1.5666 -1.5568 -1.5537 -1.4007 -1.4007 -1.2099 -1.2099 -1.1915 -1.1915 -1.1772 -1.1769 0.6854 0.6854 3.0985 3.0985 k = 0.2917 0.1684 0.1191 ( 4071 PWs) bands (ev): -23.7231 -23.7231 -18.9965 -18.9965 -18.8640 -18.8640 -18.8538 -18.8538 -13.2519 -13.2519 -12.8931 -12.8931 -7.9930 -7.9930 -7.6877 -7.6877 -7.6500 -7.6500 -3.2338 -3.2338 -3.1988 -3.1988 -3.1974 -3.1955 -2.6903 -2.6903 -2.6695 -2.6693 -1.5890 -1.5890 -1.5793 -1.5763 -1.4057 -1.4057 -1.2097 -1.2097 -1.1864 -1.1864 -1.1722 -1.1719 0.7227 0.7227 3.1113 3.1113 k = 0.3056 0.1764 0.1247 ( 4074 PWs) bands (ev): -23.7214 -23.7214 -19.0054 -19.0054 -18.8643 -18.8643 -18.8541 -18.8541 -13.2277 -13.2277 -12.8947 -12.8947 -8.0096 -8.0096 -7.6818 -7.6818 -7.6440 -7.6439 -3.2647 -3.2647 -3.1998 -3.1998 -3.1982 -3.1963 -2.6924 -2.6924 -2.6715 -2.6713 -1.6107 -1.6107 -1.6011 -1.5982 -1.4103 -1.4103 -1.2096 -1.2096 -1.1815 -1.1815 -1.1673 -1.1671 0.7583 0.7583 3.1240 3.1240 k = 0.3194 0.1844 0.1304 ( 4074 PWs) bands (ev): -23.7197 -23.7197 -19.0141 -19.0141 -18.8645 -18.8645 -18.8543 -18.8543 -13.2039 -13.2039 -12.8965 -12.8965 -8.0258 -8.0258 -7.6761 -7.6761 -7.6380 -7.6380 -3.2941 -3.2941 -3.2006 -3.2006 -3.1988 -3.1970 -2.6945 -2.6945 -2.6737 -2.6735 -1.6316 -1.6316 -1.6221 -1.6192 -1.4146 -1.4146 -1.2094 -1.2094 -1.1768 -1.1768 -1.1626 -1.1624 0.7919 0.7919 3.1365 3.1365 k = 0.3333 0.1925 0.1361 ( 4068 PWs) bands (ev): -23.7181 -23.7181 -19.0224 -19.0224 -18.8648 -18.8648 -18.8546 -18.8546 -13.1807 -13.1807 -12.8984 -12.8984 -8.0416 -8.0416 -7.6706 -7.6706 -7.6323 -7.6323 -3.3217 -3.3217 -3.2011 -3.2011 -3.1991 -3.1974 -2.6968 -2.6968 -2.6760 -2.6758 -1.6515 -1.6515 -1.6420 -1.6393 -1.4185 -1.4185 -1.2093 -1.2093 -1.1722 -1.1722 -1.1581 -1.1579 0.8234 0.8234 3.1488 3.1488 k = 0.3472 0.2005 0.1418 ( 4068 PWs) bands (ev): -23.7166 -23.7166 -19.0303 -19.0303 -18.8650 -18.8650 -18.8548 -18.8548 -13.1583 -13.1583 -12.9005 -12.9005 -8.0567 -8.0567 -7.6653 -7.6653 -7.6269 -7.6268 -3.3476 -3.3476 -3.2015 -3.2015 -3.1993 -3.1976 -2.6992 -2.6992 -2.6784 -2.6782 -1.6703 -1.6703 -1.6609 -1.6582 -1.4221 -1.4221 -1.2091 -1.2091 -1.1679 -1.1679 -1.1538 -1.1536 0.8527 0.8527 3.1606 3.1606 k = 0.3611 0.2085 0.1474 ( 4086 PWs) bands (ev): -23.7152 -23.7152 -19.0376 -19.0376 -18.8653 -18.8653 -18.8550 -18.8550 -13.1369 -13.1369 -12.9027 -12.9027 -8.0712 -8.0712 -7.6603 -7.6603 -7.6218 -7.6217 -3.3716 -3.3716 -3.2017 -3.2017 -3.1993 -3.1977 -2.7017 -2.7017 -2.6809 -2.6807 -1.6878 -1.6878 -1.6784 -1.6760 -1.4253 -1.4253 -1.2090 -1.2090 -1.1638 -1.1638 -1.1498 -1.1496 0.8796 0.8796 3.1719 3.1719 k = 0.3750 0.2165 0.1531 ( 4089 PWs) bands (ev): -23.7138 -23.7138 -19.0445 -19.0445 -18.8655 -18.8655 -18.8552 -18.8552 -13.1165 -13.1165 -12.9052 -12.9052 -8.0848 -8.0848 -7.6556 -7.6556 -7.6170 -7.6169 -3.3936 -3.3936 -3.2017 -3.2017 -3.1992 -3.1977 -2.7041 -2.7041 -2.6834 -2.6832 -1.7040 -1.7040 -1.6947 -1.6924 -1.4282 -1.4282 -1.2089 -1.2089 -1.1601 -1.1601 -1.1460 -1.1459 0.9042 0.9042 3.1825 3.1825 k = 0.3889 0.2245 0.1588 ( 4083 PWs) bands (ev): -23.7126 -23.7126 -19.0507 -19.0507 -18.8657 -18.8657 -18.8554 -18.8554 -13.0973 -13.0973 -12.9079 -12.9079 -8.0973 -8.0973 -7.6513 -7.6513 -7.6126 -7.6125 -3.4135 -3.4135 -3.2016 -3.2016 -3.1989 -3.1975 -2.7065 -2.7065 -2.6858 -2.6857 -1.7188 -1.7188 -1.7094 -1.7073 -1.4308 -1.4308 -1.2088 -1.2088 -1.1566 -1.1566 -1.1426 -1.1425 0.9263 0.9263 3.1924 3.1924 k = 0.4028 0.2325 0.1644 ( 4086 PWs) bands (ev): -23.7115 -23.7115 -19.0563 -19.0563 -18.8659 -18.8659 -18.8556 -18.8556 -13.0795 -13.0795 -12.9108 -12.9108 -8.1087 -8.1087 -7.6474 -7.6474 -7.6086 -7.6086 -3.4312 -3.4312 -3.2014 -3.2014 -3.1985 -3.1973 -2.7089 -2.7089 -2.6882 -2.6880 -1.7320 -1.7320 -1.7226 -1.7207 -1.4331 -1.4331 -1.2087 -1.2087 -1.1535 -1.1535 -1.1396 -1.1394 0.9459 0.9459 3.2014 3.2014 k = 0.4167 0.2406 0.1701 ( 4089 PWs) bands (ev): -23.7105 -23.7105 -19.0613 -19.0613 -18.8660 -18.8660 -18.8557 -18.8557 -13.0632 -13.0632 -12.9139 -12.9139 -8.1188 -8.1188 -7.6440 -7.6440 -7.6051 -7.6051 -3.4467 -3.4467 -3.2012 -3.2012 -3.1981 -3.1970 -2.7110 -2.7110 -2.6903 -2.6902 -1.7436 -1.7436 -1.7341 -1.7325 -1.4350 -1.4350 -1.2086 -1.2086 -1.1508 -1.1508 -1.1368 -1.1367 0.9630 0.9630 3.2095 3.2095 k = 0.4306 0.2486 0.1758 ( 4098 PWs) bands (ev): -23.7097 -23.7097 -19.0655 -19.0655 -18.8661 -18.8661 -18.8558 -18.8558 -13.0486 -13.0486 -12.9171 -12.9171 -8.1276 -8.1276 -7.6411 -7.6411 -7.6021 -7.6021 -3.4598 -3.4598 -3.2009 -3.2009 -3.1976 -3.1967 -2.7130 -2.7130 -2.6923 -2.6922 -1.7535 -1.7535 -1.7439 -1.7426 -1.4367 -1.4367 -1.2086 -1.2086 -1.1484 -1.1484 -1.1345 -1.1344 0.9775 0.9775 3.2164 3.2164 k = 0.4444 0.2566 0.1814 ( 4089 PWs) bands (ev): -23.7090 -23.7090 -19.0690 -19.0690 -18.8663 -18.8663 -18.8559 -18.8559 -13.0358 -13.0358 -12.9204 -12.9204 -8.1349 -8.1349 -7.6386 -7.6386 -7.5996 -7.5996 -3.4707 -3.4707 -3.2006 -3.2006 -3.1972 -3.1964 -2.7146 -2.7146 -2.6940 -2.6939 -1.7617 -1.7617 -1.7520 -1.7509 -1.4380 -1.4380 -1.2085 -1.2085 -1.1465 -1.1465 -1.1326 -1.1325 0.9894 0.9894 3.2222 3.2223 k = 0.4583 0.2646 0.1871 ( 4086 PWs) bands (ev): -23.7084 -23.7084 -19.0718 -19.0718 -18.8663 -18.8663 -18.8560 -18.8560 -13.0252 -13.0252 -12.9235 -12.9235 -8.1407 -8.1407 -7.6367 -7.6367 -7.5976 -7.5976 -3.4792 -3.4792 -3.2004 -3.2004 -3.1968 -3.1962 -2.7160 -2.7160 -2.6953 -2.6953 -1.7681 -1.7681 -1.7583 -1.7575 -1.4391 -1.4391 -1.2084 -1.2084 -1.1449 -1.1449 -1.1311 -1.1310 0.9987 0.9987 3.2269 3.2269 k = 0.4722 0.2726 0.1928 ( 4098 PWs) bands (ev): -23.7081 -23.7081 -19.0738 -19.0738 -18.8664 -18.8664 -18.8561 -18.8561 -13.0171 -13.0171 -12.9263 -12.9263 -8.1449 -8.1449 -7.6353 -7.6353 -7.5962 -7.5962 -3.4852 -3.4852 -3.2002 -3.2002 -3.1965 -3.1961 -2.7170 -2.7170 -2.6964 -2.6963 -1.7727 -1.7727 -1.7628 -1.7622 -1.4398 -1.4398 -1.2084 -1.2084 -1.1438 -1.1438 -1.1300 -1.1299 1.0053 1.0053 3.2302 3.2302 k = 0.4861 0.2807 0.1985 ( 4092 PWs) bands (ev): -23.7078 -23.7078 -19.0750 -19.0750 -18.8664 -18.8664 -18.8561 -18.8561 -13.0120 -13.0120 -12.9281 -12.9281 -8.1474 -8.1474 -7.6344 -7.6344 -7.5953 -7.5953 -3.4889 -3.4889 -3.2000 -3.2000 -3.1962 -3.1960 -2.7176 -2.7176 -2.6970 -2.6969 -1.7755 -1.7755 -1.7655 -1.7652 -1.4402 -1.4402 -1.2084 -1.2084 -1.1432 -1.1432 -1.1293 -1.1293 1.0093 1.0093 3.2322 3.2322 k = 0.5000 0.2887 0.2041 ( 4092 PWs) bands (ev): -23.7077 -23.7077 -19.0754 -19.0754 -18.8664 -18.8664 -18.8561 -18.8561 -13.0102 -13.0102 -12.9288 -12.9288 -8.1482 -8.1482 -7.6341 -7.6341 -7.5950 -7.5950 -3.4901 -3.4901 -3.2000 -3.2000 -3.1961 -3.1961 -2.7178 -2.7178 -2.6972 -2.6972 -1.7764 -1.7764 -1.7662 -1.7662 -1.4404 -1.4404 -1.2084 -1.2084 -1.1430 -1.1430 -1.1291 -1.1291 1.0106 1.0106 3.2329 3.2329 k = 0.5000 0.2887 0.2041 ( 4092 PWs) bands (ev): -23.7077 -23.7077 -19.0754 -19.0754 -18.8664 -18.8664 -18.8561 -18.8561 -13.0102 -13.0102 -12.9288 -12.9288 -8.1482 -8.1482 -7.6341 -7.6341 -7.5950 -7.5950 -3.4901 -3.4901 -3.2000 -3.2000 -3.1961 -3.1961 -2.7178 -2.7178 -2.6972 -2.6972 -1.7764 -1.7764 -1.7662 -1.7662 -1.4404 -1.4404 -1.2084 -1.2084 -1.1430 -1.1430 -1.1291 -1.1291 1.0106 1.0106 3.2329 3.2329 k = 0.5048 0.2748 0.2120 ( 4092 PWs) bands (ev): -23.7077 -23.7077 -19.0759 -19.0751 -18.8669 -18.8660 -18.8561 -18.8561 -13.0102 -13.0102 -12.9283 -12.9282 -8.1514 -8.1470 -7.6361 -7.6314 -7.5946 -7.5946 -3.4899 -3.4898 -3.2004 -3.2004 -3.1965 -3.1965 -2.7176 -2.7174 -2.6969 -2.6969 -1.7781 -1.7775 -1.7675 -1.7673 -1.4394 -1.4385 -1.2094 -1.2094 -1.1432 -1.1427 -1.1291 -1.1291 1.0125 1.0125 3.2284 3.2357 k = 0.5096 0.2609 0.2198 ( 4080 PWs) bands (ev): -23.7076 -23.7076 -19.0767 -19.0751 -18.8674 -18.8657 -18.8562 -18.8562 -13.0103 -13.0103 -12.9266 -12.9266 -8.1563 -8.1478 -7.6371 -7.6280 -7.5934 -7.5933 -3.4893 -3.4891 -3.2016 -3.2015 -3.1977 -3.1977 -2.7170 -2.7164 -2.6961 -2.6960 -1.7839 -1.7824 -1.7699 -1.7693 -1.4358 -1.4338 -1.2125 -1.2125 -1.1436 -1.1424 -1.1292 -1.1292 1.0182 1.0182 3.2224 3.2366 k = 0.5144 0.2470 0.2277 ( 4084 PWs) bands (ev): -23.7074 -23.7074 -19.0778 -19.0755 -18.8680 -18.8654 -18.8564 -18.8563 -13.0103 -13.0103 -12.9239 -12.9238 -8.1630 -8.1504 -7.6372 -7.6241 -7.5914 -7.5909 -3.4883 -3.4879 -3.2035 -3.2034 -3.1998 -3.1998 -2.7161 -2.7152 -2.6946 -2.6944 -1.7946 -1.7923 -1.7718 -1.7708 -1.4297 -1.4270 -1.2176 -1.2175 -1.1440 -1.1423 -1.1293 -1.1293 1.0276 1.0276 3.2151 3.2356 k = 0.5192 0.2332 0.2355 ( 4082 PWs) bands (ev): -23.7071 -23.7071 -19.0792 -19.0761 -18.8686 -18.8652 -18.8566 -18.8565 -13.0103 -13.0103 -12.9200 -12.9200 -8.1713 -8.1550 -7.6364 -7.6198 -7.5887 -7.5876 -3.4868 -3.4863 -3.2062 -3.2060 -3.2027 -3.2026 -2.7155 -2.7140 -2.6922 -2.6917 -1.8090 -1.8062 -1.7733 -1.7721 -1.4220 -1.4184 -1.2245 -1.2244 -1.1446 -1.1422 -1.1295 -1.1294 1.0405 1.0405 3.2068 3.2325 k = 0.5240 0.2193 0.2434 ( 4078 PWs) bands (ev): -23.7068 -23.7068 -19.0808 -19.0770 -18.8693 -18.8650 -18.8569 -18.8567 -13.0104 -13.0104 -12.9152 -12.9151 -8.1811 -8.1613 -7.6348 -7.6154 -7.5854 -7.5832 -3.4849 -3.4843 -3.2095 -3.2092 -3.2062 -3.2061 -2.7154 -2.7134 -2.6886 -2.6879 -1.8262 -1.8229 -1.7749 -1.7734 -1.4131 -1.4088 -1.2331 -1.2331 -1.1454 -1.1424 -1.1297 -1.1294 1.0567 1.0567 3.1976 3.2275 k = 0.5288 0.2054 0.2512 ( 4080 PWs) bands (ev): -23.7064 -23.7064 -19.0827 -19.0782 -18.8700 -18.8649 -18.8572 -18.8570 -13.0105 -13.0105 -12.9093 -12.9092 -8.1921 -8.1692 -7.6323 -7.6108 -7.5814 -7.5779 -3.4827 -3.4818 -3.2134 -3.2132 -3.2105 -3.2102 -2.7161 -2.7138 -2.6837 -2.6828 -1.8450 -1.8414 -1.7766 -1.7750 -1.4035 -1.3986 -1.2433 -1.2433 -1.1464 -1.1428 -1.1298 -1.1295 1.0760 1.0760 3.1875 3.2208 k = 0.5337 0.1915 0.2591 ( 4072 PWs) bands (ev): -23.7060 -23.7060 -19.0848 -19.0796 -18.8708 -18.8648 -18.8576 -18.8572 -13.0106 -13.0106 -12.9025 -12.9024 -8.2043 -8.1786 -7.6291 -7.6062 -7.5769 -7.5717 -3.4801 -3.4790 -3.2178 -3.2178 -3.2153 -3.2147 -2.7180 -2.7152 -2.6777 -2.6766 -1.8647 -1.8608 -1.7787 -1.7768 -1.3937 -1.3882 -1.2550 -1.2549 -1.1477 -1.1434 -1.1300 -1.1296 1.0981 1.0981 3.1768 3.2126 k = 0.5385 0.1776 0.2669 ( 4072 PWs) bands (ev): -23.7055 -23.7055 -19.0871 -19.0813 -18.8715 -18.8647 -18.8580 -18.8575 -13.0107 -13.0107 -12.8949 -12.8947 -8.2173 -8.1893 -7.6254 -7.6015 -7.5718 -7.5648 -3.4772 -3.4759 -3.2230 -3.2227 -3.2205 -3.2195 -2.7210 -2.7179 -2.6706 -2.6695 -1.8844 -1.8803 -1.7811 -1.7789 -1.3840 -1.3780 -1.2679 -1.2678 -1.1491 -1.1442 -1.1301 -1.1297 1.1225 1.1226 3.1655 3.2032 k = 0.5433 0.1638 0.2748 ( 4069 PWs) bands (ev): -23.7049 -23.7049 -19.0896 -19.0832 -18.8723 -18.8647 -18.8585 -18.8578 -13.0109 -13.0109 -12.8864 -12.8862 -8.2312 -8.2010 -7.6210 -7.5968 -7.5664 -7.5575 -3.4740 -3.4724 -3.2288 -3.2282 -3.2260 -3.2245 -2.7254 -2.7220 -2.6627 -2.6615 -1.9036 -1.8993 -1.7838 -1.7814 -1.3746 -1.3681 -1.2820 -1.2818 -1.1507 -1.1452 -1.1302 -1.1297 1.1490 1.1492 3.1537 3.1928 k = 0.5481 0.1499 0.2826 ( 4067 PWs) bands (ev): -23.7043 -23.7043 -19.0923 -19.0854 -18.8731 -18.8647 -18.8590 -18.8581 -13.0111 -13.0111 -12.8772 -12.8770 -8.2456 -8.2137 -7.6163 -7.5919 -7.5606 -7.5499 -3.4705 -3.4687 -3.2352 -3.2345 -3.2314 -3.2295 -2.7313 -2.7275 -2.6541 -2.6529 -1.9215 -1.9171 -1.7870 -1.7843 -1.3658 -1.3587 -1.2970 -1.2967 -1.1525 -1.1463 -1.1303 -1.1298 1.1771 1.1775 3.1414 3.1815 k = 0.5529 0.1360 0.2905 ( 4066 PWs) bands (ev): -23.7037 -23.7036 -19.0951 -19.0878 -18.8739 -18.8648 -18.8595 -18.8584 -13.0114 -13.0114 -12.8675 -12.8672 -8.2604 -8.2271 -7.6112 -7.5868 -7.5545 -7.5421 -3.4669 -3.4647 -3.2420 -3.2414 -3.2367 -3.2346 -2.7387 -2.7347 -2.6450 -2.6439 -1.9378 -1.9333 -1.7906 -1.7876 -1.3575 -1.3499 -1.3126 -1.3123 -1.1543 -1.1476 -1.1304 -1.1299 1.2066 1.2070 3.1287 3.1695 k = 0.5577 0.1221 0.2983 ( 4072 PWs) bands (ev): -23.7030 -23.7030 -19.0981 -19.0903 -18.8746 -18.8648 -18.8601 -18.8587 -13.0117 -13.0117 -12.8572 -12.8570 -8.2755 -8.2411 -7.6059 -7.5816 -7.5482 -7.5343 -3.4631 -3.4605 -3.2492 -3.2488 -3.2418 -3.2395 -2.7477 -2.7435 -2.6357 -2.6345 -1.9520 -1.9474 -1.7947 -1.7914 -1.3500 -1.3422 -1.3284 -1.3284 -1.1562 -1.1488 -1.1306 -1.1301 1.2369 1.2375 3.1157 3.1569 k = 0.5625 0.1083 0.3062 ( 4082 PWs) bands (ev): -23.7023 -23.7023 -19.1011 -19.0930 -18.8753 -18.8649 -18.8606 -18.8591 -13.0120 -13.0120 -12.8465 -12.8463 -8.2906 -8.2554 -7.6004 -7.5763 -7.5419 -7.5266 -3.4593 -3.4562 -3.2567 -3.2567 -3.2467 -3.2444 -2.7584 -2.7539 -2.6261 -2.6250 -1.9637 -1.9591 -1.7993 -1.7957 -1.3470 -1.3466 -1.3409 -1.3332 -1.1580 -1.1501 -1.1308 -1.1303 1.2678 1.2686 3.1023 3.1437 k = 0.5673 0.0944 0.3140 ( 4080 PWs) bands (ev): -23.7016 -23.7016 -19.1042 -19.0957 -18.8760 -18.8650 -18.8611 -18.8594 -13.0124 -13.0124 -12.8355 -12.8353 -8.3058 -8.2698 -7.5947 -7.5709 -7.5355 -7.5191 -3.4554 -3.4518 -3.2649 -3.2645 -3.2514 -3.2489 -2.7705 -2.7658 -2.6165 -2.6154 -1.9728 -1.9682 -1.8044 -1.8006 -1.3628 -1.3621 -1.3359 -1.3268 -1.1598 -1.1513 -1.1310 -1.1305 1.2987 1.2997 3.0887 3.1302 k = 0.5721 0.0805 0.3219 ( 4086 PWs) bands (ev): -23.7009 -23.7009 -19.1072 -19.0986 -18.8766 -18.8652 -18.8616 -18.8597 -13.0129 -13.0128 -12.8244 -12.8242 -8.3207 -8.2842 -7.5890 -7.5655 -7.5291 -7.5118 -3.4516 -3.4473 -3.2735 -3.2725 -3.2557 -3.2531 -2.7840 -2.7792 -2.6069 -2.6059 -1.9792 -1.9745 -1.8100 -1.8060 -1.3793 -1.3785 -1.3303 -1.3208 -1.1614 -1.1524 -1.1313 -1.1308 1.3295 1.3307 3.0749 3.1163 k = 0.5769 0.0666 0.3297 ( 4089 PWs) bands (ev): -23.7002 -23.7002 -19.1103 -19.1015 -18.8771 -18.8653 -18.8621 -18.8600 -13.0133 -13.0133 -12.8132 -12.8130 -8.3352 -8.2985 -7.5833 -7.5600 -7.5229 -7.5050 -3.4480 -3.4429 -3.2823 -3.2805 -3.2595 -3.2569 -2.7987 -2.7937 -2.5976 -2.5966 -1.9828 -1.9782 -1.8162 -1.8119 -1.3956 -1.3946 -1.3253 -1.3153 -1.1629 -1.1534 -1.1317 -1.1311 1.3596 1.3611 3.0609 3.1022 k = 0.5817 0.0527 0.3376 ( 4092 PWs) bands (ev): -23.6995 -23.6995 -19.1134 -19.1044 -18.8776 -18.8655 -18.8626 -18.8603 -13.0138 -13.0138 -12.8022 -12.8020 -8.3493 -8.3124 -7.5777 -7.5545 -7.5169 -7.4985 -3.4446 -3.4386 -3.2913 -3.2886 -3.2629 -3.2602 -2.8142 -2.8091 -2.5887 -2.5877 -1.9838 -1.9791 -1.8229 -1.8183 -1.4113 -1.4102 -1.3209 -1.3105 -1.1642 -1.1543 -1.1321 -1.1315 1.3888 1.3905 3.0469 3.0879 k = 0.5865 0.0389 0.3454 ( 4094 PWs) bands (ev): -23.6988 -23.6988 -19.1163 -19.1072 -18.8780 -18.8657 -18.8630 -18.8606 -13.0144 -13.0144 -12.7914 -12.7912 -8.3628 -8.3259 -7.5722 -7.5491 -7.5111 -7.4925 -3.4416 -3.4345 -3.3004 -3.2966 -3.2657 -3.2629 -2.8302 -2.8251 -2.5803 -2.5794 -1.9822 -1.9775 -1.8300 -1.8252 -1.4264 -1.4251 -1.3170 -1.3062 -1.1653 -1.1550 -1.1326 -1.1320 1.4168 1.4187 3.0330 3.0735 k = 0.5913 0.0250 0.3533 ( 4088 PWs) bands (ev): -23.6981 -23.6981 -19.1191 -19.1100 -18.8784 -18.8659 -18.8633 -18.8609 -13.0150 -13.0150 -12.7809 -12.7807 -8.3755 -8.3387 -7.5668 -7.5438 -7.5056 -7.4870 -3.4390 -3.4308 -3.3094 -3.3044 -3.2678 -3.2650 -2.8465 -2.8414 -2.5725 -2.5717 -1.9782 -1.9736 -1.8374 -1.8324 -1.4405 -1.4392 -1.3135 -1.3025 -1.1663 -1.1556 -1.1332 -1.1326 1.4431 1.4454 3.0191 3.0591 k = 0.5962 0.0111 0.3611 ( 4086 PWs) bands (ev): -23.6975 -23.6975 -19.1218 -19.1126 -18.8787 -18.8662 -18.8636 -18.8611 -13.0157 -13.0157 -12.7710 -12.7708 -8.3873 -8.3508 -7.5617 -7.5387 -7.5005 -7.4820 -3.4372 -3.4276 -3.3182 -3.3117 -3.2692 -3.2664 -2.8626 -2.8576 -2.5656 -2.5648 -1.9720 -1.9675 -1.8450 -1.8399 -1.4537 -1.4522 -1.3106 -1.2994 -1.1670 -1.1560 -1.1338 -1.1332 1.4676 1.4701 3.0054 3.0448 k = 0.6010-0.0028 0.3690 ( 4084 PWs) bands (ev): -23.6970 -23.6969 -19.1242 -19.1151 -18.8789 -18.8665 -18.8639 -18.8614 -13.0165 -13.0165 -12.7616 -12.7614 -8.3981 -8.3620 -7.5568 -7.5338 -7.4957 -7.4776 -3.4361 -3.4250 -3.3264 -3.3183 -3.2699 -3.2670 -2.8784 -2.8735 -2.5597 -2.5590 -1.9639 -1.9594 -1.8526 -1.8474 -1.4658 -1.4642 -1.3080 -1.2967 -1.1675 -1.1563 -1.1346 -1.1340 1.4900 1.4927 2.9919 3.0306 k = 0.6058-0.0167 0.3768 ( 4086 PWs) bands (ev): -23.6964 -23.6964 -19.1264 -19.1173 -18.8791 -18.8667 -18.8640 -18.8616 -13.0173 -13.0173 -12.7530 -12.7528 -8.4079 -8.3722 -7.5523 -7.5292 -7.4914 -7.4737 -3.4360 -3.4235 -3.3338 -3.3241 -3.2697 -3.2669 -2.8935 -2.8887 -2.5550 -2.5543 -1.9540 -1.9496 -1.8600 -1.8548 -1.4768 -1.4751 -1.3058 -1.2944 -1.1678 -1.1565 -1.1355 -1.1348 1.5100 1.5130 2.9788 3.0168 k = 0.6106-0.0305 0.3847 ( 4084 PWs) bands (ev): -23.6960 -23.6960 -19.1283 -19.1193 -18.8792 -18.8670 -18.8642 -18.8618 -13.0182 -13.0182 -12.7453 -12.7451 -8.4164 -8.3812 -7.5481 -7.5249 -7.4876 -7.4705 -3.4370 -3.4232 -3.3399 -3.3288 -3.2687 -3.2659 -2.9078 -2.9032 -2.5516 -2.5509 -1.9425 -1.9383 -1.8669 -1.8617 -1.4866 -1.4849 -1.3039 -1.2925 -1.1680 -1.1565 -1.1365 -1.1357 1.5274 1.5306 2.9661 3.0032 k = 0.6154-0.0444 0.3925 ( 4084 PWs) bands (ev): -23.6956 -23.6956 -19.1299 -19.1210 -18.8792 -18.8673 -18.8642 -18.8620 -13.0192 -13.0192 -12.7385 -12.7383 -8.4236 -8.3891 -7.5444 -7.5211 -7.4842 -7.4679 -3.4390 -3.4244 -3.3444 -3.3322 -3.2668 -3.2640 -2.9210 -2.9166 -2.5497 -2.5490 -1.9297 -1.9256 -1.8731 -1.8680 -1.4952 -1.4935 -1.3022 -1.2908 -1.1680 -1.1565 -1.1376 -1.1367 1.5420 1.5454 2.9540 2.9902 k = 0.6202-0.0583 0.4004 ( 4082 PWs) bands (ev): -23.6953 -23.6953 -19.1312 -19.1224 -18.8792 -18.8676 -18.8643 -18.8622 -13.0203 -13.0203 -12.7327 -12.7326 -8.4295 -8.3956 -7.5411 -7.5177 -7.4814 -7.4659 -3.4421 -3.4271 -3.3471 -3.3344 -3.2640 -3.2612 -2.9332 -2.9290 -2.5494 -2.5487 -1.9157 -1.9120 -1.8781 -1.8733 -1.5027 -1.5010 -1.3007 -1.2894 -1.1680 -1.1565 -1.1388 -1.1379 1.5537 1.5572 2.9425 2.9776 k = 0.6250-0.0722 0.4082 ( 4089 PWs) bands (ev): -23.6951 -23.6951 -19.1320 -19.1235 -18.8791 -18.8678 -18.8642 -18.8623 -13.0215 -13.0215 -12.7281 -12.7280 -8.4339 -8.4007 -7.5384 -7.5147 -7.4791 -7.4646 -3.4459 -3.4311 -3.3481 -3.3354 -3.2603 -3.2574 -2.9441 -2.9401 -2.5508 -2.5501 -1.9008 -1.8982 -1.8811 -1.8774 -1.5092 -1.5074 -1.2993 -1.2882 -1.1679 -1.1564 -1.1401 -1.1391 1.5623 1.5658 2.9316 2.9656 k = 0.6250-0.0722 0.4082 ( 4089 PWs) bands (ev): -23.6951 -23.6951 -19.1320 -19.1235 -18.8791 -18.8678 -18.8642 -18.8623 -13.0215 -13.0215 -12.7281 -12.7280 -8.4339 -8.4007 -7.5384 -7.5147 -7.4791 -7.4646 -3.4459 -3.4311 -3.3481 -3.3354 -3.2603 -3.2574 -2.9441 -2.9401 -2.5508 -2.5501 -1.9008 -1.8982 -1.8811 -1.8774 -1.5092 -1.5074 -1.2993 -1.2882 -1.1679 -1.1564 -1.1401 -1.1391 1.5623 1.5658 2.9316 2.9656 k = 0.6167-0.0674 0.4219 ( 4084 PWs) bands (ev): -23.6951 -23.6951 -19.1321 -19.1235 -18.8791 -18.8678 -18.8643 -18.8623 -13.0215 -13.0215 -12.7280 -12.7279 -8.4341 -8.4009 -7.5386 -7.5143 -7.4791 -7.4646 -3.4458 -3.4310 -3.3485 -3.3360 -3.2594 -3.2563 -2.9452 -2.9412 -2.5501 -2.5494 -1.9045 -1.8978 -1.8803 -1.8735 -1.5108 -1.5090 -1.2993 -1.2882 -1.1680 -1.1565 -1.1400 -1.1389 1.5630 1.5665 2.9318 2.9660 k = 0.6083-0.0625 0.4355 ( 4080 PWs) bands (ev): -23.6951 -23.6950 -19.1322 -19.1236 -18.8792 -18.8679 -18.8643 -18.8623 -13.0213 -13.0213 -12.7277 -12.7275 -8.4348 -8.4013 -7.5392 -7.5131 -7.4791 -7.4644 -3.4458 -3.4309 -3.3497 -3.3376 -3.2569 -3.2531 -2.9484 -2.9446 -2.5481 -2.5472 -1.9097 -1.9008 -1.8751 -1.8664 -1.5155 -1.5135 -1.2993 -1.2882 -1.1682 -1.1567 -1.1396 -1.1384 1.5650 1.5686 2.9323 2.9670 k = 0.6000-0.0577 0.4491 ( 4080 PWs) bands (ev): -23.6950 -23.6950 -19.1325 -19.1238 -18.8792 -18.8679 -18.8643 -18.8623 -13.0210 -13.0210 -12.7272 -12.7270 -8.4358 -8.4020 -7.5402 -7.5113 -7.4792 -7.4642 -3.4456 -3.4307 -3.3515 -3.3401 -3.2529 -3.2482 -2.9537 -2.9501 -2.5449 -2.5438 -1.9146 -1.9049 -1.8674 -1.8581 -1.5232 -1.5210 -1.2994 -1.2882 -1.1686 -1.1570 -1.1390 -1.1377 1.5683 1.5720 2.9332 2.9686 k = 0.5917-0.0529 0.4627 ( 4085 PWs) bands (ev): -23.6949 -23.6949 -19.1328 -19.1241 -18.8792 -18.8680 -18.8644 -18.8624 -13.0206 -13.0206 -12.7264 -12.7263 -8.4372 -8.4030 -7.5412 -7.5091 -7.4792 -7.4638 -3.4454 -3.4304 -3.3537 -3.3432 -3.2477 -3.2420 -2.9607 -2.9574 -2.5406 -2.5393 -1.9189 -1.9088 -1.8585 -1.8490 -1.5337 -1.5312 -1.2994 -1.2883 -1.1690 -1.1573 -1.1383 -1.1368 1.5727 1.5766 2.9343 2.9709 k = 0.5833-0.0481 0.4763 ( 4077 PWs) bands (ev): -23.6948 -23.6948 -19.1332 -19.1244 -18.8792 -18.8681 -18.8644 -18.8624 -13.0201 -13.0201 -12.7255 -12.7254 -8.4389 -8.4042 -7.5423 -7.5066 -7.4793 -7.4635 -3.4450 -3.4300 -3.3562 -3.3465 -3.2416 -3.2347 -2.9691 -2.9663 -2.5354 -2.5341 -1.9224 -1.9122 -1.8490 -1.8395 -1.5467 -1.5439 -1.2995 -1.2883 -1.1695 -1.1577 -1.1373 -1.1359 1.5780 1.5822 2.9357 2.9736 k = 0.5750-0.0433 0.4899 ( 4075 PWs) bands (ev): -23.6947 -23.6947 -19.1337 -19.1248 -18.8793 -18.8682 -18.8644 -18.8625 -13.0195 -13.0195 -12.7245 -12.7243 -8.4409 -8.4056 -7.5433 -7.5040 -7.4792 -7.4631 -3.4446 -3.4295 -3.3587 -3.3499 -3.2347 -3.2268 -2.9787 -2.9763 -2.5297 -2.5283 -1.9251 -1.9148 -1.8390 -1.8295 -1.5619 -1.5588 -1.2997 -1.2885 -1.1699 -1.1581 -1.1363 -1.1349 1.5841 1.5885 2.9374 2.9768 k = 0.5667-0.0385 0.5035 ( 4084 PWs) bands (ev): -23.6946 -23.6946 -19.1343 -19.1252 -18.8793 -18.8683 -18.8644 -18.8626 -13.0189 -13.0189 -12.7233 -12.7232 -8.4431 -8.4072 -7.5442 -7.5014 -7.4791 -7.4627 -3.4441 -3.4288 -3.3611 -3.3533 -3.2276 -3.2184 -2.9890 -2.9871 -2.5237 -2.5222 -1.9269 -1.9166 -1.8287 -1.8192 -1.5788 -1.5754 -1.2998 -1.2886 -1.1703 -1.1584 -1.1353 -1.1339 1.5907 1.5953 2.9392 2.9803 k = 0.5583-0.0337 0.5171 ( 4085 PWs) bands (ev): -23.6945 -23.6945 -19.1348 -19.1256 -18.8793 -18.8684 -18.8644 -18.8627 -13.0183 -13.0183 -12.7221 -12.7220 -8.4453 -8.4088 -7.5449 -7.4989 -7.4789 -7.4623 -3.4434 -3.4280 -3.3634 -3.3565 -3.2203 -3.2099 -2.9997 -2.9982 -2.5177 -2.5161 -1.9279 -1.9177 -1.8182 -1.8087 -1.5971 -1.5932 -1.3001 -1.2888 -1.1707 -1.1587 -1.1342 -1.1329 1.5974 1.6023 2.9412 2.9839 k = 0.5500-0.0289 0.5307 ( 4081 PWs) bands (ev): -23.6944 -23.6944 -19.1354 -19.1261 -18.8794 -18.8686 -18.8644 -18.8629 -13.0177 -13.0177 -12.7209 -12.7207 -8.4476 -8.4105 -7.5455 -7.4967 -7.4785 -7.4620 -3.4427 -3.4271 -3.3655 -3.3595 -3.2133 -3.2015 -3.0105 -3.0091 -2.5117 -2.5102 -1.9281 -1.9180 -1.8076 -1.7981 -1.6163 -1.6119 -1.3003 -1.2890 -1.1710 -1.1589 -1.1332 -1.1320 1.6042 1.6092 2.9432 2.9875 k = 0.5417-0.0241 0.5443 ( 4083 PWs) bands (ev): -23.6943 -23.6942 -19.1359 -19.1265 -18.8794 -18.8687 -18.8643 -18.8630 -13.0171 -13.0171 -12.7196 -12.7195 -8.4497 -8.4121 -7.5459 -7.4947 -7.4780 -7.4618 -3.4419 -3.4261 -3.3674 -3.3623 -3.2068 -3.1936 -3.0211 -3.0191 -2.5062 -2.5047 -1.9277 -1.9177 -1.7973 -1.7876 -1.6356 -1.6306 -1.3006 -1.2892 -1.1712 -1.1591 -1.1324 -1.1312 1.6105 1.6158 2.9451 2.9911 k = 0.5333-0.0192 0.5579 ( 4092 PWs) bands (ev): -23.6941 -23.6941 -19.1365 -19.1269 -18.8795 -18.8688 -18.8643 -18.8632 -13.0165 -13.0165 -12.7185 -12.7184 -8.4517 -8.4137 -7.5462 -7.4931 -7.4773 -7.4616 -3.4411 -3.4251 -3.3689 -3.3648 -3.2011 -3.1864 -3.0308 -3.0279 -2.5013 -2.4999 -1.9268 -1.9169 -1.7874 -1.7774 -1.6545 -1.6486 -1.3008 -1.2895 -1.1714 -1.1592 -1.1316 -1.1305 1.6162 1.6217 2.9469 2.9942 k = 0.5250-0.0144 0.5715 ( 4099 PWs) bands (ev): -23.6941 -23.6940 -19.1369 -19.1273 -18.8795 -18.8689 -18.8642 -18.8633 -13.0160 -13.0160 -12.7175 -12.7174 -8.4534 -8.4150 -7.5464 -7.4920 -7.4766 -7.4615 -3.4404 -3.4241 -3.3701 -3.3670 -3.1966 -3.1805 -3.0390 -3.0351 -2.4971 -2.4959 -1.9257 -1.9159 -1.7785 -1.7679 -1.6719 -1.6649 -1.3010 -1.2897 -1.1715 -1.1593 -1.1310 -1.1299 1.6211 1.6267 2.9484 2.9970 k = 0.5167-0.0096 0.5852 ( 4100 PWs) bands (ev): -23.6940 -23.6940 -19.1373 -19.1276 -18.8796 -18.8689 -18.8641 -18.8635 -13.0156 -13.0156 -12.7167 -12.7166 -8.4547 -8.4161 -7.5465 -7.4912 -7.4759 -7.4614 -3.4397 -3.4232 -3.3709 -3.3688 -3.1934 -3.1761 -3.0452 -3.0404 -2.4939 -2.4928 -1.9245 -1.9148 -1.7712 -1.7597 -1.6865 -1.6781 -1.3012 -1.2898 -1.1715 -1.1593 -1.1305 -1.1295 1.6248 1.6305 2.9496 2.9991 k = 0.5083-0.0048 0.5988 ( 4106 PWs) bands (ev): -23.6939 -23.6939 -19.1375 -19.1278 -18.8796 -18.8690 -18.8640 -18.8636 -13.0154 -13.0154 -12.7162 -12.7160 -8.4556 -8.4167 -7.5465 -7.4908 -7.4753 -7.4614 -3.4393 -3.4226 -3.3713 -3.3701 -3.1916 -3.1735 -3.0490 -3.0436 -2.4918 -2.4909 -1.9235 -1.9139 -1.7666 -1.7540 -1.6965 -1.6867 -1.3013 -1.2899 -1.1715 -1.1593 -1.1302 -1.1293 1.6271 1.6330 2.9504 3.0004 k = 0.5000-0.0000 0.6124 ( 4128 PWs) bands (ev): -23.6939 -23.6939 -19.1376 -19.1278 -18.8796 -18.8690 -18.8639 -18.8637 -13.0153 -13.0153 -12.7160 -12.7159 -8.4559 -8.4170 -7.5465 -7.4907 -7.4751 -7.4614 -3.4391 -3.4224 -3.3713 -3.3706 -3.1910 -3.1726 -3.0503 -3.0446 -2.4911 -2.4902 -1.9232 -1.9136 -1.7652 -1.7521 -1.7000 -1.6896 -1.3014 -1.2900 -1.1716 -1.1593 -1.1301 -1.1292 1.6279 1.6338 2.9506 3.0008 k = 0.5000-0.0000 0.6124 ( 4128 PWs) bands (ev): -23.6939 -23.6939 -19.1376 -19.1278 -18.8796 -18.8690 -18.8639 -18.8637 -13.0153 -13.0153 -12.7160 -12.7159 -8.4559 -8.4170 -7.5465 -7.4907 -7.4751 -7.4614 -3.4391 -3.4224 -3.3713 -3.3706 -3.1910 -3.1726 -3.0503 -3.0446 -2.4911 -2.4902 -1.9232 -1.9136 -1.7652 -1.7521 -1.7000 -1.6896 -1.3014 -1.2900 -1.1716 -1.1593 -1.1301 -1.1292 1.6279 1.6338 2.9506 3.0008 k = 0.5000 0.0096 0.5988 ( 4108 PWs) bands (ev): -23.6940 -23.6939 -19.1374 -19.1277 -18.8796 -18.8690 -18.8640 -18.8636 -13.0153 -13.0153 -12.7166 -12.7165 -8.4552 -8.4163 -7.5468 -7.4910 -7.4757 -7.4615 -3.4389 -3.4222 -3.3715 -3.3700 -3.1920 -3.1741 -3.0477 -3.0424 -2.4917 -2.4907 -1.9241 -1.9144 -1.7683 -1.7559 -1.6944 -1.6849 -1.3014 -1.2900 -1.1715 -1.1593 -1.1301 -1.1292 1.6264 1.6322 2.9514 3.0016 k = 0.5000 0.0192 0.5852 ( 4094 PWs) bands (ev): -23.6941 -23.6941 -19.1369 -19.1272 -18.8796 -18.8689 -18.8642 -18.8634 -13.0153 -13.0153 -12.7184 -12.7183 -8.4531 -8.4142 -7.5476 -7.4919 -7.4772 -7.4617 -3.4383 -3.4217 -3.3714 -3.3688 -3.1949 -3.1780 -3.0403 -3.0361 -2.4935 -2.4922 -1.9268 -1.9170 -1.7756 -1.7641 -1.6808 -1.6728 -1.3015 -1.2901 -1.1715 -1.1593 -1.1302 -1.1291 1.6216 1.6274 2.9536 3.0037 k = 0.5000 0.0289 0.5715 ( 4094 PWs) bands (ev): -23.6942 -23.6942 -19.1361 -19.1263 -18.8796 -18.8687 -18.8643 -18.8631 -13.0152 -13.0152 -12.7214 -12.7212 -8.4496 -8.4107 -7.5488 -7.4935 -7.4795 -7.4622 -3.4375 -3.4212 -3.3707 -3.3671 -3.1990 -3.1837 -3.0289 -3.0261 -2.4965 -2.4948 -1.9313 -1.9213 -1.7840 -1.7730 -1.6632 -1.6564 -1.3017 -1.2903 -1.1714 -1.1592 -1.1302 -1.1291 1.6138 1.6193 2.9573 3.0072 k = 0.5000 0.0385 0.5579 ( 4092 PWs) bands (ev): -23.6945 -23.6945 -19.1349 -19.1252 -18.8795 -18.8685 -18.8644 -18.8629 -13.0151 -13.0151 -12.7255 -12.7254 -8.4448 -8.4059 -7.5506 -7.4958 -7.4824 -7.4631 -3.4366 -3.4206 -3.3693 -3.3648 -3.2040 -3.1903 -3.0145 -3.0131 -2.5005 -2.4984 -1.9372 -1.9271 -1.7915 -1.7809 -1.6435 -1.6375 -1.3020 -1.2906 -1.1713 -1.1591 -1.1303 -1.1291 1.6029 1.6082 2.9623 3.0120 k = 0.5000 0.0481 0.5443 ( 4088 PWs) bands (ev): -23.6948 -23.6948 -19.1335 -19.1238 -18.8795 -18.8682 -18.8645 -18.8626 -13.0149 -13.0149 -12.7307 -12.7306 -8.4387 -8.3998 -7.5528 -7.4988 -7.4858 -7.4646 -3.4357 -3.4204 -3.3670 -3.3618 -3.2092 -3.1970 -2.9979 -2.9976 -2.5056 -2.5030 -1.9443 -1.9342 -1.7976 -1.7873 -1.6225 -1.6172 -1.3025 -1.2911 -1.1712 -1.1590 -1.1304 -1.1290 1.5891 1.5941 2.9686 3.0180 k = 0.5000 0.0577 0.5307 ( 4092 PWs) bands (ev): -23.6952 -23.6952 -19.1318 -19.1220 -18.8794 -18.8679 -18.8645 -18.8623 -13.0147 -13.0147 -12.7370 -12.7368 -8.4314 -8.3924 -7.5555 -7.5025 -7.4896 -7.4666 -3.4350 -3.4206 -3.3635 -3.3579 -3.2143 -3.2035 -2.9804 -2.9793 -2.5117 -2.5086 -1.9522 -1.9423 -1.8019 -1.7921 -1.6006 -1.5958 -1.3031 -1.2917 -1.1709 -1.1588 -1.1304 -1.1290 1.5725 1.5773 2.9761 3.0252 k = 0.5000 0.0674 0.5171 ( 4088 PWs) bands (ev): -23.6957 -23.6957 -19.1298 -19.1201 -18.8793 -18.8675 -18.8645 -18.8620 -13.0145 -13.0145 -12.7442 -12.7440 -8.4228 -8.3839 -7.5586 -7.5069 -7.4937 -7.4692 -3.4348 -3.4215 -3.3590 -3.3532 -3.2191 -3.2096 -2.9616 -2.9595 -2.5188 -2.5152 -1.9603 -1.9507 -1.8047 -1.7954 -1.5782 -1.5739 -1.3040 -1.2927 -1.1706 -1.1586 -1.1305 -1.1290 1.5534 1.5578 2.9847 3.0335 k = 0.5000 0.0770 0.5035 ( 4088 PWs) bands (ev): -23.6962 -23.6962 -19.1275 -19.1179 -18.8791 -18.8671 -18.8645 -18.8617 -13.0143 -13.0143 -12.7522 -12.7521 -8.4132 -8.3742 -7.5620 -7.5119 -7.4979 -7.4724 -3.4350 -3.4231 -3.3533 -3.3476 -3.2232 -3.2149 -2.9417 -2.9387 -2.5267 -2.5226 -1.9682 -1.9590 -1.8062 -1.7974 -1.5555 -1.5516 -1.3051 -1.2939 -1.1701 -1.1582 -1.1306 -1.1290 1.5319 1.5359 2.9943 3.0426 k = 0.5000 0.0866 0.4899 ( 4086 PWs) bands (ev): -23.6968 -23.6968 -19.1251 -19.1155 -18.8789 -18.8667 -18.8644 -18.8614 -13.0141 -13.0141 -12.7611 -12.7609 -8.4024 -8.3636 -7.5658 -7.5175 -7.5024 -7.4762 -3.4359 -3.4253 -3.3465 -3.3410 -3.2267 -3.2195 -2.9211 -2.9173 -2.5354 -2.5309 -1.9755 -1.9666 -1.8066 -1.7984 -1.5326 -1.5292 -1.3066 -1.2955 -1.1695 -1.1578 -1.1307 -1.1290 1.5081 1.5117 3.0047 3.0526 k = 0.5000 0.0962 0.4763 ( 4082 PWs) bands (ev): -23.6974 -23.6974 -19.1224 -19.1129 -18.8786 -18.8664 -18.8642 -18.8611 -13.0138 -13.0138 -12.7706 -12.7704 -8.3908 -8.3520 -7.5699 -7.5236 -7.5071 -7.4805 -3.4374 -3.4281 -3.3388 -3.3335 -3.2295 -3.2233 -2.9000 -2.8955 -2.5448 -2.5398 -1.9816 -1.9731 -1.8061 -1.7985 -1.5098 -1.5067 -1.3084 -1.2975 -1.1687 -1.1573 -1.1307 -1.1289 1.4825 1.4857 3.0157 3.0632 k = 0.5000 0.1058 0.4627 ( 4078 PWs) bands (ev): -23.6980 -23.6980 -19.1196 -19.1102 -18.8783 -18.8660 -18.8639 -18.8608 -13.0135 -13.0135 -12.7807 -12.7805 -8.3782 -8.3396 -7.5742 -7.5300 -7.5121 -7.4855 -3.4395 -3.4314 -3.3304 -3.3254 -3.2315 -3.2263 -2.8789 -2.8738 -2.5548 -2.5494 -1.9862 -1.9781 -1.8050 -1.7980 -1.4871 -1.4843 -1.3106 -1.3000 -1.1677 -1.1566 -1.1308 -1.1289 1.4551 1.4579 3.0274 3.0745 k = 0.5000 0.1155 0.4491 ( 4076 PWs) bands (ev): -23.6987 -23.6987 -19.1167 -19.1073 -18.8780 -18.8657 -18.8636 -18.8605 -13.0132 -13.0132 -12.7912 -12.7910 -8.3650 -8.3265 -7.5787 -7.5366 -7.5173 -7.4910 -3.4420 -3.4351 -3.3214 -3.3166 -3.2328 -3.2285 -2.8581 -2.8524 -2.5654 -2.5596 -1.9890 -1.9813 -1.8035 -1.7969 -1.4648 -1.4622 -1.3133 -1.3030 -1.1665 -1.1558 -1.1308 -1.1289 1.4262 1.4287 3.0396 3.0861 k = 0.5000 0.1251 0.4355 ( 4078 PWs) bands (ev): -23.6994 -23.6994 -19.1136 -19.1044 -18.8775 -18.8655 -18.8631 -18.8602 -13.0130 -13.0129 -12.8021 -12.8019 -8.3510 -8.3129 -7.5835 -7.5435 -7.5227 -7.4970 -3.4450 -3.4391 -3.3119 -3.3074 -3.2333 -3.2299 -2.8379 -2.8317 -2.5764 -2.5702 -1.9896 -1.9823 -1.8015 -1.7955 -1.4428 -1.4406 -1.3165 -1.3066 -1.1652 -1.1549 -1.1308 -1.1290 1.3962 1.3983 3.0521 3.0982 k = 0.5000 0.1347 0.4219 ( 4082 PWs) bands (ev): -23.7001 -23.7001 -19.1105 -19.1015 -18.8770 -18.8653 -18.8626 -18.8599 -13.0127 -13.0127 -12.8132 -12.8130 -8.3366 -8.2988 -7.5883 -7.5504 -7.5283 -7.5035 -3.4483 -3.4433 -3.3021 -3.2979 -3.2332 -3.2305 -2.8187 -2.8120 -2.5877 -2.5811 -1.9878 -1.9809 -1.7993 -1.7937 -1.4216 -1.4195 -1.3200 -1.3106 -1.1637 -1.1538 -1.1309 -1.1290 1.3652 1.3670 3.0648 3.1104 k = 0.5000 0.1443 0.4082 ( 4072 PWs) bands (ev): -23.7008 -23.7008 -19.1074 -19.0986 -18.8765 -18.8652 -18.8620 -18.8595 -13.0124 -13.0124 -12.8244 -12.8241 -8.3217 -8.2845 -7.5932 -7.5573 -7.5340 -7.5104 -3.4519 -3.4476 -3.2921 -3.2883 -3.2324 -3.2304 -2.8008 -2.7937 -2.5991 -2.5922 -1.9834 -1.9769 -1.7970 -1.7918 -1.4013 -1.3993 -1.3238 -1.3150 -1.1620 -1.1527 -1.1308 -1.1290 1.3336 1.3351 3.0778 3.1228 k = 0.5000 0.1540 0.3946 ( 4074 PWs) bands (ev): -23.7016 -23.7016 -19.1043 -19.0958 -18.8759 -18.8650 -18.8615 -18.8592 -13.0121 -13.0121 -12.8355 -12.8353 -8.3065 -8.2700 -7.5982 -7.5641 -7.5398 -7.5177 -3.4556 -3.4519 -3.2821 -3.2786 -3.2311 -3.2298 -2.7844 -2.7769 -2.6106 -2.6035 -1.9764 -1.9702 -1.7945 -1.7897 -1.3827 -1.3804 -1.3273 -1.3194 -1.1603 -1.1514 -1.1308 -1.1290 1.3018 1.3030 3.0908 3.1352 k = 0.5000 0.1636 0.3810 ( 4074 PWs) bands (ev): -23.7023 -23.7023 -19.1012 -19.0930 -18.8752 -18.8649 -18.8609 -18.8589 -13.0118 -13.0118 -12.8464 -12.8462 -8.2912 -8.2555 -7.6031 -7.5708 -7.5456 -7.5252 -3.4594 -3.4563 -3.2722 -3.2690 -3.2292 -3.2285 -2.7698 -2.7620 -2.6220 -2.6146 -1.9667 -1.9608 -1.7920 -1.7876 -1.3676 -1.3643 -1.3287 -1.3226 -1.1584 -1.1501 -1.1308 -1.1290 1.2699 1.2709 3.1037 3.1475 k = 0.5000 0.1732 0.3674 ( 4076 PWs) bands (ev): -23.7030 -23.7030 -19.0981 -19.0903 -18.8745 -18.8648 -18.8603 -18.8586 -13.0115 -13.0115 -12.8571 -12.8569 -8.2759 -8.2412 -7.6080 -7.5773 -7.5514 -7.5330 -3.4632 -3.4606 -3.2625 -3.2595 -3.2268 -3.2268 -2.7570 -2.7490 -2.6332 -2.6257 -1.9544 -1.9489 -1.7895 -1.7855 -1.3604 -1.3548 -1.3239 -1.3206 -1.1565 -1.1488 -1.1308 -1.1291 1.2384 1.2391 3.1166 3.1596 k = 0.5000 0.1828 0.3538 ( 4076 PWs) bands (ev): -23.7037 -23.7036 -19.0952 -19.0878 -18.8738 -18.8648 -18.8597 -18.8583 -13.0113 -13.0113 -12.8674 -12.8672 -8.2607 -8.2272 -7.6128 -7.5835 -7.5572 -7.5409 -3.4669 -3.4647 -3.2532 -3.2504 -3.2246 -3.2241 -2.7462 -2.7381 -2.6439 -2.6364 -1.9398 -1.9345 -1.7870 -1.7833 -1.3620 -1.3551 -1.3119 -1.3104 -1.1545 -1.1475 -1.1307 -1.1291 1.2076 1.2081 3.1293 3.1714 k = 0.5000 0.1925 0.3402 ( 4082 PWs) bands (ev): -23.7043 -23.7043 -19.0923 -19.0854 -18.8731 -18.8647 -18.8591 -18.8580 -13.0111 -13.0111 -12.8772 -12.8770 -8.2458 -8.2138 -7.6174 -7.5895 -7.5627 -7.5488 -3.4705 -3.4687 -3.2443 -3.2417 -3.2221 -3.2211 -2.7373 -2.7292 -2.6541 -2.6466 -1.9231 -1.9181 -1.7846 -1.7813 -1.3679 -1.3610 -1.2972 -1.2964 -1.1527 -1.1463 -1.1306 -1.1292 1.1778 1.1782 3.1417 3.1828 k = 0.5000 0.2021 0.3266 ( 4066 PWs) bands (ev): -23.7049 -23.7049 -19.0896 -19.0833 -18.8723 -18.8647 -18.8586 -18.8577 -13.0109 -13.0109 -12.8864 -12.8862 -8.2313 -8.2011 -7.6217 -7.5952 -7.5680 -7.5566 -3.4740 -3.4724 -3.2361 -3.2335 -3.2193 -3.2178 -2.7301 -2.7223 -2.6636 -2.6563 -1.9047 -1.9000 -1.7824 -1.7794 -1.3756 -1.3692 -1.2824 -1.2819 -1.1509 -1.1451 -1.1305 -1.1292 1.1494 1.1497 3.1539 3.1937 k = 0.5000 0.2117 0.3130 ( 4072 PWs) bands (ev): -23.7055 -23.7054 -19.0871 -19.0813 -18.8715 -18.8647 -18.8581 -18.8575 -13.0107 -13.0107 -12.8948 -12.8947 -8.2174 -8.1893 -7.6258 -7.6005 -7.5731 -7.5640 -3.4771 -3.4759 -3.2285 -3.2259 -3.2164 -3.2145 -2.7247 -2.7173 -2.6721 -2.6652 -1.8853 -1.8808 -1.7803 -1.7776 -1.3845 -1.3785 -1.2683 -1.2679 -1.1492 -1.1441 -1.1304 -1.1293 1.1228 1.1229 3.1656 3.2037 k = 0.5000 0.2213 0.2994 ( 4078 PWs) bands (ev): -23.7060 -23.7060 -19.0848 -19.0796 -18.8708 -18.8648 -18.8576 -18.8572 -13.0106 -13.0106 -12.9025 -12.9023 -8.2043 -8.1786 -7.6294 -7.6057 -7.5777 -7.5710 -3.4801 -3.4790 -3.2218 -3.2191 -3.2134 -3.2111 -2.7207 -2.7140 -2.6795 -2.6733 -1.8653 -1.8611 -1.7783 -1.7760 -1.3939 -1.3885 -1.2552 -1.2550 -1.1477 -1.1433 -1.1302 -1.1293 1.0982 1.0983 3.1768 3.2129 k = 0.5000 0.2309 0.2858 ( 4080 PWs) bands (ev): -23.7064 -23.7064 -19.0827 -19.0782 -18.8700 -18.8649 -18.8572 -18.8569 -13.0105 -13.0105 -12.9093 -12.9092 -8.1922 -8.1692 -7.6324 -7.6105 -7.5820 -7.5774 -3.4827 -3.4818 -3.2159 -3.2130 -3.2105 -3.2078 -2.7181 -2.7124 -2.6856 -2.6804 -1.8454 -1.8416 -1.7765 -1.7745 -1.4035 -1.3987 -1.2435 -1.2433 -1.1464 -1.1427 -1.1300 -1.1294 1.0761 1.0762 3.1875 3.2209 k = 0.5000 0.2406 0.2722 ( 4084 PWs) bands (ev): -23.7068 -23.7068 -19.0808 -19.0770 -18.8693 -18.8650 -18.8569 -18.8567 -13.0104 -13.0104 -12.9152 -12.9151 -8.1811 -8.1613 -7.6348 -7.6152 -7.5857 -7.5829 -3.4849 -3.4843 -3.2110 -3.2080 -3.2075 -3.2046 -2.7166 -2.7123 -2.6901 -2.6862 -1.8264 -1.8230 -1.7749 -1.7732 -1.4131 -1.4088 -1.2332 -1.2331 -1.1454 -1.1424 -1.1298 -1.1293 1.0568 1.0568 3.1975 3.2275 k = 0.5000 0.2502 0.2586 ( 4082 PWs) bands (ev): -23.7071 -23.7071 -19.0792 -19.0761 -18.8686 -18.8652 -18.8566 -18.8565 -13.0103 -13.0103 -12.9200 -12.9199 -8.1714 -8.1550 -7.6365 -7.6198 -7.5889 -7.5874 -3.4868 -3.4863 -3.2069 -3.2053 -3.2035 -3.2018 -2.7161 -2.7134 -2.6931 -2.6907 -1.8091 -1.8062 -1.7734 -1.7720 -1.4220 -1.4184 -1.2245 -1.2245 -1.1446 -1.1422 -1.1295 -1.1293 1.0405 1.0406 3.2068 3.2325 k = 0.5000 0.2598 0.2449 ( 4084 PWs) bands (ev): -23.7074 -23.7074 -19.0778 -19.0755 -18.8680 -18.8654 -18.8564 -18.8564 -13.0103 -13.0103 -12.9239 -12.9238 -8.1630 -8.1505 -7.6372 -7.6241 -7.5915 -7.5908 -3.4883 -3.4879 -3.2038 -3.2031 -3.2002 -3.1995 -2.7164 -2.7149 -2.6950 -2.6939 -1.7946 -1.7922 -1.7718 -1.7708 -1.4297 -1.4270 -1.2176 -1.2175 -1.1440 -1.1423 -1.1293 -1.1292 1.0276 1.0276 3.2151 3.2356 k = 0.5000 0.2694 0.2313 ( 4080 PWs) bands (ev): -23.7076 -23.7076 -19.0767 -19.0751 -18.8674 -18.8657 -18.8562 -18.8562 -13.0103 -13.0103 -12.9266 -12.9266 -8.1563 -8.1478 -7.6371 -7.6280 -7.5934 -7.5932 -3.4893 -3.4891 -3.2017 -3.2014 -3.1978 -3.1976 -2.7170 -2.7164 -2.6962 -2.6959 -1.7839 -1.7824 -1.7699 -1.7693 -1.4357 -1.4338 -1.2125 -1.2125 -1.1436 -1.1424 -1.1292 -1.1291 1.0182 1.0182 3.2224 3.2366 k = 0.5000 0.2791 0.2177 ( 4092 PWs) bands (ev): -23.7077 -23.7077 -19.0759 -19.0751 -18.8669 -18.8660 -18.8561 -18.8561 -13.0102 -13.0102 -12.9283 -12.9282 -8.1514 -8.1470 -7.6361 -7.6314 -7.5946 -7.5946 -3.4899 -3.4898 -3.2004 -3.2004 -3.1965 -3.1965 -2.7176 -2.7174 -2.6969 -2.6969 -1.7781 -1.7775 -1.7675 -1.7674 -1.4394 -1.4385 -1.2094 -1.2094 -1.1432 -1.1427 -1.1291 -1.1291 1.0125 1.0125 3.2284 3.2357 k = 0.5000 0.2887 0.2041 ( 4092 PWs) bands (ev): -23.7077 -23.7077 -19.0754 -19.0754 -18.8664 -18.8664 -18.8561 -18.8561 -13.0102 -13.0102 -12.9288 -12.9288 -8.1482 -8.1482 -7.6341 -7.6341 -7.5950 -7.5950 -3.4901 -3.4901 -3.2000 -3.2000 -3.1961 -3.1961 -2.7178 -2.7178 -2.6972 -2.6972 -1.7764 -1.7764 -1.7662 -1.7662 -1.4404 -1.4404 -1.2084 -1.2084 -1.1430 -1.1430 -1.1291 -1.1291 1.0106 1.0106 3.2329 3.2329 k = 0.5000 0.2887 0.2041 ( 4092 PWs) bands (ev): -23.7077 -23.7077 -19.0754 -19.0754 -18.8664 -18.8664 -18.8561 -18.8561 -13.0102 -13.0102 -12.9288 -12.9288 -8.1482 -8.1482 -7.6341 -7.6341 -7.5950 -7.5950 -3.4901 -3.4901 -3.2000 -3.2000 -3.1961 -3.1961 -2.7178 -2.7178 -2.6972 -2.6972 -1.7764 -1.7764 -1.7662 -1.7662 -1.4404 -1.4404 -1.2084 -1.2084 -1.1430 -1.1430 -1.1291 -1.1291 1.0106 1.0106 3.2329 3.2329 k = 0.4952 0.2859 0.2198 ( 4092 PWs) bands (ev): -23.7077 -23.7077 -19.0759 -19.0751 -18.8669 -18.8660 -18.8561 -18.8561 -13.0102 -13.0102 -12.9283 -12.9282 -8.1514 -8.1470 -7.6361 -7.6314 -7.5946 -7.5946 -3.4899 -3.4898 -3.2004 -3.2004 -3.1965 -3.1965 -2.7176 -2.7174 -2.6969 -2.6969 -1.7781 -1.7775 -1.7675 -1.7674 -1.4394 -1.4385 -1.2094 -1.2094 -1.1432 -1.1427 -1.1291 -1.1291 1.0125 1.0125 3.2284 3.2357 k = 0.4904 0.2831 0.2355 ( 4080 PWs) bands (ev): -23.7076 -23.7076 -19.0767 -19.0751 -18.8674 -18.8657 -18.8562 -18.8562 -13.0103 -13.0103 -12.9266 -12.9266 -8.1563 -8.1478 -7.6371 -7.6280 -7.5934 -7.5932 -3.4893 -3.4891 -3.2016 -3.2015 -3.1977 -3.1977 -2.7170 -2.7164 -2.6961 -2.6960 -1.7839 -1.7823 -1.7699 -1.7694 -1.4358 -1.4338 -1.2125 -1.2125 -1.1436 -1.1424 -1.1292 -1.1292 1.0182 1.0182 3.2224 3.2367 k = 0.4856 0.2803 0.2512 ( 4084 PWs) bands (ev): -23.7074 -23.7074 -19.0778 -19.0755 -18.8680 -18.8654 -18.8564 -18.8564 -13.0103 -13.0103 -12.9239 -12.9238 -8.1630 -8.1504 -7.6372 -7.6241 -7.5914 -7.5909 -3.4883 -3.4879 -3.2035 -3.2034 -3.1998 -3.1998 -2.7161 -2.7152 -2.6946 -2.6944 -1.7945 -1.7922 -1.7718 -1.7709 -1.4297 -1.4270 -1.2176 -1.2175 -1.1440 -1.1423 -1.1293 -1.1293 1.0276 1.0276 3.2151 3.2356 k = 0.4808 0.2776 0.2669 ( 4082 PWs) bands (ev): -23.7071 -23.7071 -19.0792 -19.0761 -18.8686 -18.8652 -18.8566 -18.8565 -13.0103 -13.0103 -12.9200 -12.9200 -8.1713 -8.1550 -7.6364 -7.6198 -7.5887 -7.5876 -3.4868 -3.4863 -3.2062 -3.2060 -3.2027 -3.2026 -2.7155 -2.7140 -2.6922 -2.6917 -1.8090 -1.8061 -1.7734 -1.7721 -1.4220 -1.4184 -1.2245 -1.2244 -1.1446 -1.1422 -1.1295 -1.1294 1.0405 1.0405 3.2068 3.2325 k = 0.4760 0.2748 0.2826 ( 4078 PWs) bands (ev): -23.7068 -23.7068 -19.0808 -19.0770 -18.8693 -18.8650 -18.8569 -18.8567 -13.0104 -13.0104 -12.9152 -12.9151 -8.1811 -8.1613 -7.6348 -7.6154 -7.5854 -7.5832 -3.4849 -3.4843 -3.2095 -3.2093 -3.2062 -3.2061 -2.7154 -2.7134 -2.6886 -2.6879 -1.8261 -1.8228 -1.7749 -1.7735 -1.4131 -1.4088 -1.2331 -1.2331 -1.1454 -1.1424 -1.1297 -1.1294 1.0567 1.0567 3.1976 3.2275 k = 0.4712 0.2720 0.2983 ( 4080 PWs) bands (ev): -23.7064 -23.7064 -19.0827 -19.0782 -18.8700 -18.8649 -18.8572 -18.8570 -13.0105 -13.0105 -12.9093 -12.9092 -8.1921 -8.1692 -7.6323 -7.6108 -7.5814 -7.5778 -3.4827 -3.4818 -3.2134 -3.2132 -3.2105 -3.2102 -2.7161 -2.7137 -2.6837 -2.6828 -1.8449 -1.8413 -1.7767 -1.7750 -1.4035 -1.3986 -1.2433 -1.2433 -1.1464 -1.1428 -1.1298 -1.1295 1.0760 1.0760 3.1875 3.2208 k = 0.4663 0.2692 0.3140 ( 4072 PWs) bands (ev): -23.7060 -23.7060 -19.0848 -19.0796 -18.8707 -18.8648 -18.8576 -18.8572 -13.0106 -13.0106 -12.9025 -12.9024 -8.2042 -8.1786 -7.6291 -7.6062 -7.5769 -7.5717 -3.4801 -3.4790 -3.2178 -3.2178 -3.2153 -3.2147 -2.7180 -2.7152 -2.6777 -2.6766 -1.8646 -1.8607 -1.7788 -1.7768 -1.3937 -1.3882 -1.2550 -1.2549 -1.1477 -1.1434 -1.1300 -1.1296 1.0981 1.0981 3.1768 3.2126 k = 0.4615 0.2665 0.3297 ( 4072 PWs) bands (ev): -23.7055 -23.7055 -19.0871 -19.0813 -18.8715 -18.8647 -18.8580 -18.8575 -13.0107 -13.0107 -12.8949 -12.8947 -8.2173 -8.1893 -7.6254 -7.6016 -7.5718 -7.5648 -3.4772 -3.4759 -3.2230 -3.2227 -3.2205 -3.2195 -2.7210 -2.7179 -2.6706 -2.6695 -1.8844 -1.8803 -1.7811 -1.7789 -1.3840 -1.3780 -1.2679 -1.2678 -1.1491 -1.1442 -1.1301 -1.1296 1.1225 1.1226 3.1655 3.2032 k = 0.4567 0.2637 0.3454 ( 4069 PWs) bands (ev): -23.7049 -23.7049 -19.0896 -19.0832 -18.8723 -18.8647 -18.8585 -18.8578 -13.0109 -13.0109 -12.8864 -12.8862 -8.2311 -8.2010 -7.6210 -7.5968 -7.5664 -7.5575 -3.4740 -3.4724 -3.2288 -3.2282 -3.2260 -3.2245 -2.7254 -2.7220 -2.6627 -2.6615 -1.9035 -1.8993 -1.7839 -1.7814 -1.3746 -1.3681 -1.2820 -1.2818 -1.1507 -1.1452 -1.1302 -1.1297 1.1490 1.1492 3.1537 3.1928 k = 0.4519 0.2609 0.3611 ( 4067 PWs) bands (ev): -23.7043 -23.7043 -19.0923 -19.0854 -18.8731 -18.8647 -18.8590 -18.8581 -13.0111 -13.0111 -12.8772 -12.8770 -8.2456 -8.2137 -7.6163 -7.5919 -7.5606 -7.5498 -3.4705 -3.4687 -3.2352 -3.2345 -3.2314 -3.2295 -2.7313 -2.7275 -2.6541 -2.6529 -1.9215 -1.9171 -1.7870 -1.7843 -1.3658 -1.3587 -1.2970 -1.2967 -1.1525 -1.1463 -1.1303 -1.1298 1.1771 1.1775 3.1414 3.1815 k = 0.4471 0.2581 0.3768 ( 4066 PWs) bands (ev): -23.7037 -23.7036 -19.0951 -19.0878 -18.8738 -18.8648 -18.8595 -18.8585 -13.0114 -13.0114 -12.8675 -12.8672 -8.2604 -8.2271 -7.6112 -7.5869 -7.5545 -7.5420 -3.4669 -3.4647 -3.2420 -3.2414 -3.2367 -3.2346 -2.7387 -2.7347 -2.6450 -2.6439 -1.9378 -1.9333 -1.7906 -1.7877 -1.3575 -1.3499 -1.3126 -1.3124 -1.1543 -1.1476 -1.1304 -1.1299 1.2066 1.2070 3.1287 3.1695 k = 0.4423 0.2554 0.3925 ( 4072 PWs) bands (ev): -23.7030 -23.7030 -19.0981 -19.0903 -18.8746 -18.8649 -18.8600 -18.8588 -13.0117 -13.0117 -12.8572 -12.8570 -8.2755 -8.2411 -7.6059 -7.5817 -7.5482 -7.5342 -3.4631 -3.4605 -3.2492 -3.2488 -3.2418 -3.2395 -2.7477 -2.7435 -2.6357 -2.6345 -1.9519 -1.9473 -1.7947 -1.7915 -1.3500 -1.3422 -1.3285 -1.3284 -1.1562 -1.1488 -1.1306 -1.1301 1.2369 1.2375 3.1157 3.1569 k = 0.4375 0.2526 0.4082 ( 4082 PWs) bands (ev): -23.7023 -23.7023 -19.1011 -19.0930 -18.8753 -18.8649 -18.8606 -18.8591 -13.0120 -13.0120 -12.8465 -12.8463 -8.2906 -8.2554 -7.6004 -7.5764 -7.5419 -7.5265 -3.4593 -3.4562 -3.2567 -3.2567 -3.2467 -3.2443 -2.7583 -2.7539 -2.6261 -2.6250 -1.9637 -1.9590 -1.7993 -1.7958 -1.3470 -1.3466 -1.3409 -1.3332 -1.1580 -1.1501 -1.1308 -1.1302 1.2678 1.2686 3.1023 3.1437 k = 0.4327 0.2498 0.4240 ( 4080 PWs) bands (ev): -23.7016 -23.7016 -19.1041 -19.0957 -18.8759 -18.8651 -18.8611 -18.8594 -13.0124 -13.0124 -12.8355 -12.8353 -8.3058 -8.2698 -7.5948 -7.5710 -7.5355 -7.5190 -3.4554 -3.4518 -3.2649 -3.2645 -3.2514 -3.2489 -2.7705 -2.7658 -2.6165 -2.6154 -1.9728 -1.9681 -1.8044 -1.8006 -1.3628 -1.3621 -1.3359 -1.3268 -1.1598 -1.1513 -1.1310 -1.1305 1.2987 1.2997 3.0887 3.1302 k = 0.4279 0.2470 0.4397 ( 4086 PWs) bands (ev): -23.7009 -23.7009 -19.1072 -19.0986 -18.8765 -18.8652 -18.8616 -18.8597 -13.0129 -13.0128 -12.8244 -12.8242 -8.3207 -8.2842 -7.5891 -7.5655 -7.5291 -7.5118 -3.4516 -3.4473 -3.2735 -3.2725 -3.2557 -3.2531 -2.7840 -2.7792 -2.6069 -2.6059 -1.9792 -1.9745 -1.8101 -1.8060 -1.3793 -1.3785 -1.3303 -1.3207 -1.1614 -1.1524 -1.1313 -1.1308 1.3295 1.3307 3.0749 3.1163 k = 0.4231 0.2443 0.4554 ( 4089 PWs) bands (ev): -23.7002 -23.7002 -19.1103 -19.1015 -18.8771 -18.8654 -18.8621 -18.8601 -13.0133 -13.0133 -12.8132 -12.8130 -8.3352 -8.2985 -7.5834 -7.5600 -7.5229 -7.5049 -3.4480 -3.4429 -3.2823 -3.2806 -3.2595 -3.2569 -2.7986 -2.7937 -2.5976 -2.5966 -1.9828 -1.9781 -1.8163 -1.8119 -1.3956 -1.3946 -1.3253 -1.3153 -1.1629 -1.1534 -1.1317 -1.1311 1.3596 1.3611 3.0609 3.1022 k = 0.4183 0.2415 0.4711 ( 4092 PWs) bands (ev): -23.6995 -23.6995 -19.1133 -19.1043 -18.8776 -18.8655 -18.8626 -18.8604 -13.0138 -13.0138 -12.8022 -12.8020 -8.3493 -8.3124 -7.5777 -7.5545 -7.5169 -7.4985 -3.4446 -3.4386 -3.2913 -3.2887 -3.2629 -3.2602 -2.8142 -2.8091 -2.5887 -2.5877 -1.9837 -1.9791 -1.8229 -1.8184 -1.4113 -1.4102 -1.3209 -1.3105 -1.1642 -1.1543 -1.1321 -1.1315 1.3888 1.3905 3.0469 3.0879 k = 0.4135 0.2387 0.4868 ( 4094 PWs) bands (ev): -23.6988 -23.6988 -19.1163 -19.1072 -18.8780 -18.8657 -18.8630 -18.8606 -13.0144 -13.0144 -12.7914 -12.7912 -8.3628 -8.3259 -7.5722 -7.5491 -7.5111 -7.4924 -3.4416 -3.4345 -3.3004 -3.2967 -3.2656 -3.2629 -2.8302 -2.8251 -2.5803 -2.5794 -1.9821 -1.9775 -1.8300 -1.8252 -1.4264 -1.4251 -1.3169 -1.3062 -1.1653 -1.1550 -1.1326 -1.1320 1.4168 1.4187 3.0330 3.0735 k = 0.4087 0.2359 0.5025 ( 4088 PWs) bands (ev): -23.6981 -23.6981 -19.1191 -19.1099 -18.8784 -18.8660 -18.8633 -18.8609 -13.0150 -13.0150 -12.7809 -12.7807 -8.3755 -8.3387 -7.5668 -7.5438 -7.5056 -7.4869 -3.4390 -3.4308 -3.3095 -3.3044 -3.2678 -3.2650 -2.8465 -2.8414 -2.5725 -2.5717 -1.9781 -1.9735 -1.8374 -1.8325 -1.4406 -1.4392 -1.3135 -1.3025 -1.1663 -1.1556 -1.1332 -1.1326 1.4431 1.4454 3.0191 3.0591 k = 0.4038 0.2332 0.5182 ( 4086 PWs) bands (ev): -23.6975 -23.6975 -19.1217 -19.1126 -18.8787 -18.8662 -18.8636 -18.8612 -13.0157 -13.0157 -12.7710 -12.7708 -8.3873 -8.3508 -7.5617 -7.5387 -7.5005 -7.4819 -3.4372 -3.4275 -3.3182 -3.3117 -3.2692 -3.2664 -2.8626 -2.8576 -2.5656 -2.5648 -1.9719 -1.9674 -1.8450 -1.8399 -1.4537 -1.4523 -1.3106 -1.2994 -1.1670 -1.1560 -1.1338 -1.1332 1.4676 1.4701 3.0054 3.0448 k = 0.3990 0.2304 0.5339 ( 4084 PWs) bands (ev): -23.6970 -23.6969 -19.1242 -19.1150 -18.8789 -18.8665 -18.8639 -18.8614 -13.0165 -13.0165 -12.7616 -12.7614 -8.3981 -8.3620 -7.5568 -7.5338 -7.4957 -7.4775 -3.4361 -3.4250 -3.3265 -3.3184 -3.2698 -3.2670 -2.8784 -2.8735 -2.5597 -2.5590 -1.9638 -1.9593 -1.8526 -1.8474 -1.4658 -1.4643 -1.3080 -1.2967 -1.1675 -1.1563 -1.1346 -1.1340 1.4900 1.4927 2.9919 3.0307 k = 0.3942 0.2276 0.5496 ( 4086 PWs) bands (ev): -23.6964 -23.6964 -19.1264 -19.1173 -18.8791 -18.8667 -18.8640 -18.8617 -13.0173 -13.0173 -12.7530 -12.7528 -8.4079 -8.3722 -7.5523 -7.5292 -7.4914 -7.4737 -3.4360 -3.4235 -3.3339 -3.3241 -3.2697 -3.2668 -2.8935 -2.8887 -2.5550 -2.5543 -1.9539 -1.9495 -1.8600 -1.8548 -1.4768 -1.4752 -1.3058 -1.2944 -1.1678 -1.1565 -1.1355 -1.1348 1.5100 1.5129 2.9788 3.0168 k = 0.3894 0.2248 0.5653 ( 4084 PWs) bands (ev): -23.6960 -23.6960 -19.1283 -19.1193 -18.8792 -18.8670 -18.8642 -18.8619 -13.0182 -13.0182 -12.7453 -12.7451 -8.4164 -8.3812 -7.5482 -7.5250 -7.4876 -7.4705 -3.4370 -3.4232 -3.3400 -3.3288 -3.2687 -3.2658 -2.9078 -2.9032 -2.5516 -2.5509 -1.9424 -1.9382 -1.8669 -1.8617 -1.4866 -1.4849 -1.3039 -1.2925 -1.1680 -1.1565 -1.1365 -1.1357 1.5274 1.5306 2.9662 3.0033 k = 0.3846 0.2221 0.5810 ( 4084 PWs) bands (ev): -23.6956 -23.6956 -19.1299 -19.1210 -18.8792 -18.8673 -18.8642 -18.8620 -13.0192 -13.0192 -12.7385 -12.7383 -8.4236 -8.3891 -7.5444 -7.5211 -7.4842 -7.4679 -3.4390 -3.4244 -3.3445 -3.3323 -3.2668 -3.2639 -2.9210 -2.9166 -2.5496 -2.5490 -1.9296 -1.9256 -1.8731 -1.8680 -1.4953 -1.4935 -1.3022 -1.2908 -1.1680 -1.1565 -1.1376 -1.1367 1.5420 1.5453 2.9540 2.9902 k = 0.3798 0.2193 0.5967 ( 4082 PWs) bands (ev): -23.6953 -23.6953 -19.1311 -19.1224 -18.8792 -18.8676 -18.8643 -18.8622 -13.0203 -13.0203 -12.7327 -12.7326 -8.4295 -8.3956 -7.5411 -7.5177 -7.4814 -7.4659 -3.4420 -3.4270 -3.3472 -3.3345 -3.2640 -3.2611 -2.9332 -2.9289 -2.5494 -2.5487 -1.9157 -1.9120 -1.8781 -1.8734 -1.5028 -1.5010 -1.3007 -1.2894 -1.1680 -1.1565 -1.1388 -1.1378 1.5537 1.5571 2.9425 2.9776 k = 0.3750 0.2165 0.6124 ( 4089 PWs) bands (ev): -23.6951 -23.6951 -19.1320 -19.1235 -18.8791 -18.8678 -18.8642 -18.8623 -13.0215 -13.0215 -12.7281 -12.7280 -8.4339 -8.4007 -7.5384 -7.5148 -7.4791 -7.4646 -3.4459 -3.4310 -3.3481 -3.3354 -3.2603 -3.2574 -2.9441 -2.9401 -2.5508 -2.5501 -1.9008 -1.8981 -1.8811 -1.8774 -1.5092 -1.5075 -1.2993 -1.2882 -1.1679 -1.1564 -1.1401 -1.1391 1.5623 1.5658 2.9316 2.9656 k = 0.6250-0.0722 0.4082 ( 4089 PWs) bands (ev): -23.6951 -23.6951 -19.1320 -19.1235 -18.8791 -18.8678 -18.8642 -18.8623 -13.0215 -13.0215 -12.7281 -12.7280 -8.4339 -8.4007 -7.5384 -7.5147 -7.4791 -7.4646 -3.4459 -3.4311 -3.3481 -3.3354 -3.2603 -3.2574 -2.9441 -2.9401 -2.5508 -2.5501 -1.9008 -1.8982 -1.8811 -1.8774 -1.5092 -1.5074 -1.2993 -1.2882 -1.1679 -1.1564 -1.1401 -1.1391 1.5623 1.5658 2.9316 2.9656 k = 0.6167-0.0866 0.4082 ( 4083 PWs) bands (ev): -23.6948 -23.6948 -19.1331 -19.1249 -18.8789 -18.8682 -18.8642 -18.8625 -13.0239 -13.0239 -12.7215 -12.7214 -8.4398 -8.4080 -7.5341 -7.5103 -7.4757 -7.4630 -3.4536 -3.4398 -3.3467 -3.3347 -3.2529 -3.2500 -2.9622 -2.9586 -2.5551 -2.5543 -1.8901 -1.8842 -1.8724 -1.8675 -1.5194 -1.5177 -1.2970 -1.2862 -1.1679 -1.1564 -1.1424 -1.1413 1.5735 1.5771 2.9134 2.9454 k = 0.6083-0.1010 0.4082 ( 4083 PWs) bands (ev): -23.6946 -23.6946 -19.1339 -19.1261 -18.8787 -18.8686 -18.8641 -18.8626 -13.0263 -13.0263 -12.7155 -12.7154 -8.4447 -8.4146 -7.5301 -7.5063 -7.4725 -7.4616 -3.4622 -3.4497 -3.3428 -3.3319 -3.2453 -3.2425 -2.9807 -2.9776 -2.5597 -2.5589 -1.8937 -1.8884 -1.8448 -1.8404 -1.5293 -1.5277 -1.2947 -1.2842 -1.1680 -1.1566 -1.1448 -1.1435 1.5829 1.5865 2.8954 2.9253 k = 0.6000-0.1155 0.4082 ( 4091 PWs) bands (ev): -23.6944 -23.6944 -19.1345 -19.1271 -18.8784 -18.8690 -18.8640 -18.8628 -13.0288 -13.0288 -12.7101 -12.7100 -8.4489 -8.4204 -7.5264 -7.5027 -7.4696 -7.4604 -3.4712 -3.4602 -3.3370 -3.3272 -3.2378 -3.2350 -2.9994 -2.9967 -2.5646 -2.5638 -1.8972 -1.8922 -1.8166 -1.8125 -1.5390 -1.5374 -1.2924 -1.2822 -1.1682 -1.1570 -1.1472 -1.1456 1.5905 1.5941 2.8778 2.9054 k = 0.5917-0.1299 0.4082 ( 4093 PWs) bands (ev): -23.6943 -23.6943 -19.1349 -19.1279 -18.8781 -18.8694 -18.8639 -18.8629 -13.0313 -13.0313 -12.7053 -12.7052 -8.4524 -8.4257 -7.5228 -7.4996 -7.4668 -7.4593 -3.4803 -3.4706 -3.3298 -3.3211 -3.2303 -3.2276 -3.0181 -3.0158 -2.5697 -2.5688 -1.8999 -1.8953 -1.7886 -1.7848 -1.5484 -1.5468 -1.2900 -1.2803 -1.1686 -1.1576 -1.1494 -1.1477 1.5966 1.6001 2.8608 2.8863 k = 0.5833-0.1443 0.4082 ( 4101 PWs) bands (ev): -23.6942 -23.6942 -19.1352 -19.1287 -18.8777 -18.8698 -18.8638 -18.8630 -13.0338 -13.0338 -12.7010 -12.7009 -8.4551 -8.4304 -7.5195 -7.4969 -7.4643 -7.4583 -3.4892 -3.4807 -3.3217 -3.3140 -3.2229 -3.2203 -3.0367 -3.0347 -2.5748 -2.5740 -1.9019 -1.8976 -1.7613 -1.7578 -1.5573 -1.5558 -1.2877 -1.2784 -1.1690 -1.1584 -1.1515 -1.1498 1.6012 1.6046 2.8446 2.8679 k = 0.5750-0.1588 0.4082 ( 4097 PWs) bands (ev): -23.6941 -23.6941 -19.1353 -19.1293 -18.8774 -18.8702 -18.8637 -18.8631 -13.0362 -13.0362 -12.6973 -12.6972 -8.4572 -8.4346 -7.5163 -7.4948 -7.4620 -7.4574 -3.4976 -3.4903 -3.3128 -3.3060 -3.2159 -3.2133 -3.0549 -3.0534 -2.5800 -2.5791 -1.9032 -1.8993 -1.7351 -1.7319 -1.5657 -1.5643 -1.2853 -1.2766 -1.1694 -1.1593 -1.1534 -1.1516 1.6045 1.6077 2.8296 2.8507 k = 0.5667-0.1732 0.4082 ( 4093 PWs) bands (ev): -23.6940 -23.6940 -19.1353 -19.1299 -18.8770 -18.8706 -18.8637 -18.8632 -13.0384 -13.0384 -12.6940 -12.6940 -8.4588 -8.4383 -7.5134 -7.4932 -7.4600 -7.4565 -3.5054 -3.4991 -3.3033 -3.2973 -3.2091 -3.2067 -3.0727 -3.0716 -2.5850 -2.5841 -1.9040 -1.9005 -1.7105 -1.7075 -1.5736 -1.5723 -1.2830 -1.2749 -1.1699 -1.1605 -1.1550 -1.1534 1.6067 1.6097 2.8159 2.8346 k = 0.5583-0.1876 0.4082 ( 4096 PWs) bands (ev): -23.6940 -23.6940 -19.1352 -19.1304 -18.8765 -18.8710 -18.8636 -18.8632 -13.0405 -13.0405 -12.6912 -12.6912 -8.4598 -8.4416 -7.5106 -7.4921 -7.4582 -7.4557 -3.5124 -3.5070 -3.2934 -3.2880 -3.2029 -3.2006 -3.0899 -3.0893 -2.5897 -2.5889 -1.9044 -1.9012 -1.6878 -1.6851 -1.5808 -1.5796 -1.2808 -1.2734 -1.1703 -1.1618 -1.1563 -1.1549 1.6079 1.6107 2.8036 2.8200 k = 0.5500-0.2021 0.4082 ( 4092 PWs) bands (ev): -23.6940 -23.6940 -19.1350 -19.1309 -18.8761 -18.8713 -18.8635 -18.8633 -13.0424 -13.0424 -12.6889 -12.6888 -8.4604 -8.4446 -7.5079 -7.4914 -7.4566 -7.4549 -3.5186 -3.5141 -3.2830 -3.2783 -3.1973 -3.1951 -3.1065 -3.1064 -2.5941 -2.5934 -1.9044 -1.9016 -1.6673 -1.6650 -1.5872 -1.5862 -1.2786 -1.2721 -1.1706 -1.1632 -1.1574 -1.1563 1.6085 1.6109 2.7929 2.8070 k = 0.5417-0.2165 0.4082 ( 4096 PWs) bands (ev): -23.6940 -23.6939 -19.1348 -19.1313 -18.8757 -18.8717 -18.8634 -18.8633 -13.0440 -13.0440 -12.6869 -12.6869 -8.4606 -8.4473 -7.5055 -7.4912 -7.4552 -7.4541 -3.5239 -3.5202 -3.2722 -3.2682 -3.1924 -3.1903 -3.1227 -3.1223 -2.5980 -2.5974 -1.9041 -1.9018 -1.6494 -1.6474 -1.5928 -1.5920 -1.2766 -1.2710 -1.1708 -1.1646 -1.1583 -1.1575 1.6085 1.6106 2.7838 2.7956 k = 0.5333-0.2309 0.4082 ( 4098 PWs) bands (ev): -23.6939 -23.6939 -19.1345 -19.1317 -18.8753 -18.8721 -18.8634 -18.8633 -13.0454 -13.0454 -12.6854 -12.6853 -8.4604 -8.4497 -7.5032 -7.4915 -7.4541 -7.4534 -3.5283 -3.5254 -3.2613 -3.2579 -3.1884 -3.1863 -3.1380 -3.1372 -2.6013 -2.6008 -1.9037 -1.9018 -1.6344 -1.6327 -1.5975 -1.5968 -1.2748 -1.2701 -1.1709 -1.1659 -1.1590 -1.1585 1.6083 1.6100 2.7766 2.7860 k = 0.5250-0.2454 0.4082 ( 4090 PWs) bands (ev): -23.6939 -23.6939 -19.1342 -19.1321 -18.8749 -18.8725 -18.8634 -18.8633 -13.0465 -13.0465 -12.6842 -12.6841 -8.4599 -8.4518 -7.5010 -7.4921 -7.4533 -7.4529 -3.5316 -3.5294 -3.2505 -3.2477 -3.1855 -3.1834 -3.1521 -3.1507 -2.6040 -2.6036 -1.9033 -1.9018 -1.6225 -1.6211 -1.6012 -1.6007 -1.2731 -1.2696 -1.1709 -1.1671 -1.1595 -1.1592 1.6080 1.6093 2.7711 2.7782 k = 0.5167-0.2598 0.4082 ( 4088 PWs) bands (ev): -23.6939 -23.6939 -19.1339 -19.1324 -18.8745 -18.8729 -18.8633 -18.8633 -13.0473 -13.0473 -12.6833 -12.6833 -8.4591 -8.4537 -7.4990 -7.4930 -7.4527 -7.4525 -3.5339 -3.5325 -3.2401 -3.2380 -3.1842 -3.1822 -3.1637 -3.1619 -2.6060 -2.6057 -1.9028 -1.9018 -1.6139 -1.6127 -1.6037 -1.6036 -1.2717 -1.2693 -1.1707 -1.1682 -1.1599 -1.1597 1.6077 1.6085 2.7675 2.7722 k = 0.5083-0.2742 0.4082 ( 4088 PWs) bands (ev): -23.6939 -23.6939 -19.1335 -19.1328 -18.8740 -18.8733 -18.8633 -18.8633 -13.0478 -13.0478 -12.6828 -12.6828 -8.4581 -8.4554 -7.4972 -7.4941 -7.4523 -7.4522 -3.5351 -3.5344 -3.2315 -3.2303 -3.1852 -3.1839 -3.1704 -3.1691 -2.6072 -2.6070 -1.9024 -1.9019 -1.6089 -1.6080 -1.6051 -1.6049 -1.2707 -1.2694 -1.1703 -1.1691 -1.1601 -1.1601 1.6075 1.6080 2.7658 2.7682 k = 0.5000-0.2887 0.4082 ( 4088 PWs) bands (ev): -23.6939 -23.6939 -19.1332 -19.1332 -18.8736 -18.8736 -18.8633 -18.8633 -13.0479 -13.0479 -12.6826 -12.6826 -8.4568 -8.4568 -7.4956 -7.4956 -7.4521 -7.4521 -3.5353 -3.5353 -3.2275 -3.2275 -3.1862 -3.1862 -3.1715 -3.1715 -2.6075 -2.6075 -1.9021 -1.9021 -1.6073 -1.6073 -1.6049 -1.6049 -1.2699 -1.2699 -1.1698 -1.1698 -1.1602 -1.1602 1.6076 1.6076 2.7661 2.7661 Writing output data file NClO4.save init_run : 0.88s CPU 0.56s WALL ( 1 calls) electrons : 274.26s CPU 180.93s WALL ( 1 calls) Called by init_run: wfcinit : 0.02s CPU 0.02s WALL ( 1 calls) potinit : 0.16s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 274.25s CPU 180.92s 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 : 0.00s CPU 0.01s WALL ( 1 calls) newd : 0.13s CPU 0.08s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.34s WALL ( 280 calls) cegterg : 250.95s CPU 167.15s WALL ( 461 calls) Called by sum_band: Called by *egterg: h_psi : 176.80s CPU 107.42s WALL ( 8191 calls) s_psi : 5.32s CPU 3.45s WALL ( 8191 calls) g_psi : 0.34s CPU 0.24s WALL ( 7450 calls) cdiaghg : 65.22s CPU 50.39s WALL ( 7730 calls) cegterg:over : 9.11s CPU 6.12s WALL ( 7450 calls) cegterg:upda : 6.78s CPU 5.04s WALL ( 7450 calls) cegterg:last : 3.99s CPU 2.98s WALL ( 1486 calls) cdiaghg:chol : 3.57s CPU 2.83s WALL ( 7730 calls) cdiaghg:inve : 1.95s CPU 1.53s WALL ( 7730 calls) cdiaghg:para : 3.58s CPU 2.85s WALL ( 15460 calls) Called by h_psi: h_psi:vloc : 162.58s CPU 97.78s WALL ( 8191 calls) h_psi:vnl : 13.88s CPU 9.41s WALL ( 8191 calls) add_vuspsi : 7.02s CPU 4.72s WALL ( 8191 calls) General routines calbec : 6.82s CPU 4.66s WALL ( 8191 calls) fft : 0.08s CPU 0.05s WALL ( 19 calls) ffts : 0.02s CPU 0.01s WALL ( 4 calls) fftw : 153.45s CPU 91.60s WALL ( 747060 calls) interpolate : 0.02s CPU 0.02s WALL ( 4 calls) davcio : 0.33s CPU 0.63s WALL ( 560 calls) Parallel routines fft_scatter : 56.30s CPU 37.48s WALL ( 747083 calls) PWSCF : 4m47.06s CPU 3m24.83s WALL This run was terminated on: 15:46:45 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. 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