Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:42:39 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: ./RbClO4.save/ file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 65 38 10 2071 905 137 Max 67 39 11 2074 922 143 Sum 2347 1369 379 74633 32935 5029 bravais-lattice index = 14 lattice parameter (alat) = 10.2222 a.u. unit-cell volume = 755.3023 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 48 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)= 10.222221 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 Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Cl 7.00 35.45300 Cl( 1.00) Rb 9.00 85.46780 Rb( 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 0.2023810 0.7023809), 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 0.2982955 0.5965909), wk = 0.0035714 k( 92) = ( 0.2897727 0.2897727 0.5795455), wk = 0.0035714 k( 93) = ( 0.2812500 0.2812500 0.5625000), wk = 0.0035714 k( 94) = ( 0.2727273 0.2727273 0.5454545), wk = 0.0035714 k( 95) = ( 0.2642045 0.2642045 0.5284091), wk = 0.0035714 k( 96) = ( 0.2556818 0.2556818 0.5113636), wk = 0.0035714 k( 97) = ( 0.2471591 0.2471591 0.4943182), wk = 0.0035714 k( 98) = ( 0.2386364 0.2386364 0.4772727), wk = 0.0035714 k( 99) = ( 0.2301136 0.2301136 0.4602273), wk = 0.0035714 k( 100) = ( 0.2215909 0.2215909 0.4431818), wk = 0.0035714 k( 101) = ( 0.2130682 0.2130682 0.4261364), wk = 0.0035714 k( 102) = ( 0.2045454 0.2045454 0.4090909), wk = 0.0035714 k( 103) = ( 0.1960227 0.1960227 0.3920455), wk = 0.0035714 k( 104) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0035714 k( 105) = ( 0.1789773 0.1789773 0.3579545), wk = 0.0035714 k( 106) = ( 0.1704546 0.1704546 0.3409091), wk = 0.0035714 k( 107) = ( 0.1619318 0.1619318 0.3238636), wk = 0.0035714 k( 108) = ( 0.1534091 0.1534091 0.3068182), wk = 0.0035714 k( 109) = ( 0.1448864 0.1448864 0.2897727), wk = 0.0035714 k( 110) = ( 0.1363636 0.1363636 0.2727273), wk = 0.0035714 k( 111) = ( 0.1278409 0.1278409 0.2556818), wk = 0.0035714 k( 112) = ( 0.1193182 0.1193182 0.2386364), wk = 0.0035714 k( 113) = ( 0.1107955 0.1107954 0.2215909), wk = 0.0035714 k( 114) = ( 0.1022727 0.1022727 0.2045454), wk = 0.0035714 k( 115) = ( 0.0937500 0.0937500 0.1875000), wk = 0.0035714 k( 116) = ( 0.0852273 0.0852273 0.1704546), wk = 0.0035714 k( 117) = ( 0.0767045 0.0767045 0.1534091), wk = 0.0035714 k( 118) = ( 0.0681818 0.0681818 0.1363636), wk = 0.0035714 k( 119) = ( 0.0596591 0.0596591 0.1193182), wk = 0.0035714 k( 120) = ( 0.0511364 0.0511364 0.1022727), wk = 0.0035714 k( 121) = ( 0.0426136 0.0426136 0.0852273), wk = 0.0035714 k( 122) = ( 0.0340909 0.0340909 0.0681818), wk = 0.0035714 k( 123) = ( 0.0255682 0.0255682 0.0511364), wk = 0.0035714 k( 124) = ( 0.0170455 0.0170455 0.0340909), wk = 0.0035714 k( 125) = ( 0.0085227 0.0085227 0.0170455), wk = 0.0035714 k( 126) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035714 k( 127) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035714 k( 128) = ( 0.0138889 0.0138889 0.0138889), wk = 0.0035714 k( 129) = ( 0.0277778 0.0277778 0.0277778), wk = 0.0035714 k( 130) = ( 0.0416667 0.0416667 0.0416667), wk = 0.0035714 k( 131) = ( 0.0555556 0.0555556 0.0555556), wk = 0.0035714 k( 132) = ( 0.0694444 0.0694444 0.0694444), wk = 0.0035714 k( 133) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0035714 k( 134) = ( 0.0972222 0.0972222 0.0972222), wk = 0.0035714 k( 135) = ( 0.1111111 0.1111111 0.1111111), wk = 0.0035714 k( 136) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0035714 k( 137) = ( 0.1388889 0.1388889 0.1388889), wk = 0.0035714 k( 138) = ( 0.1527778 0.1527778 0.1527778), wk = 0.0035714 k( 139) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0035714 k( 140) = ( 0.1805556 0.1805556 0.1805556), wk = 0.0035714 k( 141) = ( 0.1944444 0.1944444 0.1944444), wk = 0.0035714 k( 142) = ( 0.2083333 0.2083333 0.2083333), wk = 0.0035714 k( 143) = ( 0.2222222 0.2222222 0.2222222), wk = 0.0035714 k( 144) = ( 0.2361111 0.2361111 0.2361111), wk = 0.0035714 k( 145) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0035714 k( 146) = ( 0.2638889 0.2638889 0.2638889), wk = 0.0035714 k( 147) = ( 0.2777778 0.2777778 0.2777778), wk = 0.0035714 k( 148) = ( 0.2916667 0.2916667 0.2916667), wk = 0.0035714 k( 149) = ( 0.3055556 0.3055556 0.3055556), wk = 0.0035714 k( 150) = ( 0.3194444 0.3194444 0.3194444), wk = 0.0035714 k( 151) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0035714 k( 152) = ( 0.3472222 0.3472222 0.3472222), wk = 0.0035714 k( 153) = ( 0.3611111 0.3611111 0.3611111), wk = 0.0035714 k( 154) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0035714 k( 155) = ( 0.3888889 0.3888889 0.3888889), wk = 0.0035714 k( 156) = ( 0.4027778 0.4027778 0.4027778), wk = 0.0035714 k( 157) = ( 0.4166667 0.4166667 0.4166667), wk = 0.0035714 k( 158) = ( 0.4305556 0.4305556 0.4305556), wk = 0.0035714 k( 159) = ( 0.4444444 0.4444444 0.4444444), wk = 0.0035714 k( 160) = ( 0.4583333 0.4583333 0.4583333), wk = 0.0035714 k( 161) = ( 0.4722222 0.4722222 0.4722222), wk = 0.0035714 k( 162) = ( 0.4861111 0.4861111 0.4861111), wk = 0.0035714 k( 163) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0035714 k( 164) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0035714 k( 165) = ( 0.5048077 0.4903846 0.5048077), wk = 0.0035714 k( 166) = ( 0.5096154 0.4807692 0.5096154), wk = 0.0035714 k( 167) = ( 0.5144231 0.4711538 0.5144231), wk = 0.0035714 k( 168) = ( 0.5192308 0.4615385 0.5192308), wk = 0.0035714 k( 169) = ( 0.5240385 0.4519231 0.5240385), wk = 0.0035714 k( 170) = ( 0.5288462 0.4423077 0.5288462), wk = 0.0035714 k( 171) = ( 0.5336538 0.4326923 0.5336538), wk = 0.0035714 k( 172) = ( 0.5384615 0.4230769 0.5384615), wk = 0.0035714 k( 173) = ( 0.5432692 0.4134615 0.5432692), wk = 0.0035714 k( 174) = ( 0.5480769 0.4038462 0.5480769), wk = 0.0035714 k( 175) = ( 0.5528846 0.3942308 0.5528846), wk = 0.0035714 k( 176) = ( 0.5576923 0.3846154 0.5576923), wk = 0.0035714 k( 177) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0035714 k( 178) = ( 0.5673077 0.3653846 0.5673077), wk = 0.0035714 k( 179) = ( 0.5721154 0.3557692 0.5721154), wk = 0.0035714 k( 180) = ( 0.5769231 0.3461538 0.5769231), wk = 0.0035714 k( 181) = ( 0.5817308 0.3365385 0.5817308), wk = 0.0035714 k( 182) = ( 0.5865385 0.3269231 0.5865385), wk = 0.0035714 k( 183) = ( 0.5913462 0.3173077 0.5913462), wk = 0.0035714 k( 184) = ( 0.5961538 0.3076923 0.5961538), wk = 0.0035714 k( 185) = ( 0.6009615 0.2980769 0.6009615), wk = 0.0035714 k( 186) = ( 0.6057692 0.2884615 0.6057692), wk = 0.0035714 k( 187) = ( 0.6105769 0.2788462 0.6105769), wk = 0.0035714 k( 188) = ( 0.6153846 0.2692308 0.6153846), wk = 0.0035714 k( 189) = ( 0.6201923 0.2596154 0.6201923), wk = 0.0035714 k( 190) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0035714 k( 191) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0035714 k( 192) = ( 0.6166667 0.2500000 0.6333333), wk = 0.0035714 k( 193) = ( 0.6083333 0.2500000 0.6416667), wk = 0.0035714 k( 194) = ( 0.6000000 0.2500000 0.6500000), wk = 0.0035714 k( 195) = ( 0.5916667 0.2500000 0.6583333), wk = 0.0035714 k( 196) = ( 0.5833333 0.2500000 0.6666667), wk = 0.0035714 k( 197) = ( 0.5750000 0.2500000 0.6750000), wk = 0.0035714 k( 198) = ( 0.5666667 0.2500000 0.6833333), wk = 0.0035714 k( 199) = ( 0.5583333 0.2500000 0.6916667), wk = 0.0035714 k( 200) = ( 0.5500000 0.2500000 0.7000000), wk = 0.0035714 k( 201) = ( 0.5416667 0.2500000 0.7083333), wk = 0.0035714 k( 202) = ( 0.5333333 0.2500000 0.7166667), wk = 0.0035714 k( 203) = ( 0.5250000 0.2500000 0.7250000), wk = 0.0035714 k( 204) = ( 0.5166667 0.2500000 0.7333333), wk = 0.0035714 k( 205) = ( 0.5083333 0.2500000 0.7416667), wk = 0.0035714 k( 206) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0035714 k( 207) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0035714 k( 208) = ( 0.5000000 0.2583333 0.7416667), wk = 0.0035714 k( 209) = ( 0.5000000 0.2666667 0.7333333), wk = 0.0035714 k( 210) = ( 0.5000000 0.2750000 0.7250000), wk = 0.0035714 k( 211) = ( 0.5000000 0.2833333 0.7166667), wk = 0.0035714 k( 212) = ( 0.5000000 0.2916667 0.7083333), wk = 0.0035714 k( 213) = ( 0.5000000 0.3000000 0.7000000), wk = 0.0035714 k( 214) = ( 0.5000000 0.3083333 0.6916667), wk = 0.0035714 k( 215) = ( 0.5000000 0.3166667 0.6833333), wk = 0.0035714 k( 216) = ( 0.5000000 0.3250000 0.6750000), wk = 0.0035714 k( 217) = ( 0.5000000 0.3333333 0.6666667), wk = 0.0035714 k( 218) = ( 0.5000000 0.3416667 0.6583333), wk = 0.0035714 k( 219) = ( 0.5000000 0.3500000 0.6500000), wk = 0.0035714 k( 220) = ( 0.5000000 0.3583333 0.6416667), wk = 0.0035714 k( 221) = ( 0.5000000 0.3666667 0.6333333), wk = 0.0035714 k( 222) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0035714 k( 223) = ( 0.5000000 0.3833333 0.6166667), wk = 0.0035714 k( 224) = ( 0.5000000 0.3916667 0.6083333), wk = 0.0035714 k( 225) = ( 0.5000000 0.4000000 0.6000000), wk = 0.0035714 k( 226) = ( 0.5000000 0.4083333 0.5916667), wk = 0.0035714 k( 227) = ( 0.5000000 0.4166667 0.5833333), wk = 0.0035714 k( 228) = ( 0.5000000 0.4250000 0.5750000), wk = 0.0035714 k( 229) = ( 0.5000000 0.4333333 0.5666667), wk = 0.0035714 k( 230) = ( 0.5000000 0.4416667 0.5583333), wk = 0.0035714 k( 231) = ( 0.5000000 0.4500000 0.5500000), wk = 0.0035714 k( 232) = ( 0.5000000 0.4583333 0.5416667), wk = 0.0035714 k( 233) = ( 0.5000000 0.4666667 0.5333333), wk = 0.0035714 k( 234) = ( 0.5000000 0.4750000 0.5250000), wk = 0.0035714 k( 235) = ( 0.5000000 0.4833333 0.5166667), wk = 0.0035714 k( 236) = ( 0.5000000 0.4916667 0.5083333), wk = 0.0035714 k( 237) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0035714 k( 238) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0035714 k( 239) = ( 0.4951923 0.4951923 0.5096154), wk = 0.0035714 k( 240) = ( 0.4903846 0.4903846 0.5192308), wk = 0.0035714 k( 241) = ( 0.4855769 0.4855769 0.5288462), wk = 0.0035714 k( 242) = ( 0.4807692 0.4807692 0.5384615), wk = 0.0035714 k( 243) = ( 0.4759615 0.4759615 0.5480769), wk = 0.0035714 k( 244) = ( 0.4711538 0.4711538 0.5576923), wk = 0.0035714 k( 245) = ( 0.4663462 0.4663462 0.5673077), wk = 0.0035714 k( 246) = ( 0.4615385 0.4615385 0.5769231), wk = 0.0035714 k( 247) = ( 0.4567308 0.4567308 0.5865385), wk = 0.0035714 k( 248) = ( 0.4519231 0.4519231 0.5961538), 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 0.4038462 0.6923077), wk = 0.0035714 k( 259) = ( 0.3990385 0.3990385 0.7019231), wk = 0.0035714 k( 260) = ( 0.3942308 0.3942308 0.7115385), wk = 0.0035714 k( 261) = ( 0.3894231 0.3894231 0.7211538), 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: 74633 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 32935 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 238, 48) NL pseudopotentials 0.23 Mb ( 119, 124) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2072) G-vector shells 0.00 Mb ( 525) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.70 Mb ( 238, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.18 Mb ( 124, 2, 48) Check: negative/imaginary core charge= -0.000004 0.000000 The potential is recalculated from file : ./RbClO4.save/charge-density.dat Starting wfc are 56 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.0 secs Computing kpt #: 2 total cpu time spent up to now is 3.5 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 4.5 secs Computing kpt #: 5 total cpu time spent up to now is 5.0 secs Computing kpt #: 6 total cpu time spent up to now is 5.5 secs Computing kpt #: 7 total cpu time spent up to now is 5.9 secs Computing kpt #: 8 total cpu time spent up to now is 6.4 secs Computing kpt #: 9 total cpu time spent up to now is 6.9 secs Computing kpt #: 10 total cpu time spent up to now is 7.4 secs Computing kpt #: 11 total cpu time spent up to now is 8.0 secs Computing kpt #: 12 total cpu time spent up to now is 8.4 secs Computing kpt #: 13 total cpu time spent up to now is 9.0 secs Computing kpt #: 14 total cpu time spent up to now is 9.4 secs Computing kpt #: 15 total cpu time spent up to now is 9.9 secs Computing kpt #: 16 total cpu time spent up to now is 10.4 secs Computing kpt #: 17 total cpu time spent up to now is 10.9 secs Computing kpt #: 18 total cpu time spent up to now is 11.4 secs Computing kpt #: 19 total cpu time spent up to now is 11.9 secs Computing kpt #: 20 total cpu time spent up to now is 12.4 secs Computing kpt #: 21 total cpu time spent up to now is 12.9 secs Computing kpt #: 22 total cpu time spent up to now is 13.4 secs Computing kpt #: 23 total cpu time spent up to now is 13.9 secs Computing kpt #: 24 total cpu time spent up to now is 14.4 secs Computing kpt #: 25 total cpu time spent up to now is 14.9 secs Computing kpt #: 26 total cpu time spent up to now is 15.4 secs Computing kpt #: 27 total cpu time spent up to now is 15.9 secs Computing kpt #: 28 total cpu time spent up to now is 16.4 secs Computing kpt #: 29 total cpu time spent up to now is 16.8 secs Computing kpt #: 30 total cpu time spent up to now is 17.4 secs Computing kpt #: 31 total cpu time spent up to now is 17.8 secs Computing kpt #: 32 total cpu time spent up to now is 18.3 secs Computing kpt #: 33 total cpu time spent up to now is 18.8 secs Computing kpt #: 34 total cpu time spent up to now is 19.3 secs Computing kpt #: 35 total cpu time spent up to now is 19.8 secs Computing kpt #: 36 total cpu time spent up to now is 20.3 secs Computing kpt #: 37 total cpu time spent up to now is 20.8 secs Computing kpt #: 38 total cpu time spent up to now is 21.3 secs Computing kpt #: 39 total cpu time spent up to now is 21.8 secs Computing kpt #: 40 total cpu time spent up to now is 22.3 secs Computing kpt #: 41 total cpu time spent up to now is 22.8 secs Computing kpt #: 42 total cpu time spent up to now is 23.3 secs Computing kpt #: 43 total cpu time spent up to now is 23.8 secs Computing kpt #: 44 total cpu time spent up to now is 24.3 secs Computing kpt #: 45 total cpu time spent up to now is 24.8 secs Computing kpt #: 46 total cpu time spent up to now is 25.3 secs Computing kpt #: 47 total cpu time spent up to now is 25.8 secs Computing kpt #: 48 total cpu time spent up to now is 26.3 secs Computing kpt #: 49 total cpu time spent up to now is 26.8 secs Computing kpt #: 50 total cpu time spent up to now is 27.4 secs Computing kpt #: 51 total cpu time spent up to now is 27.8 secs Computing kpt #: 52 total cpu time spent up to now is 28.3 secs Computing kpt #: 53 total cpu time spent up to now is 28.8 secs Computing kpt #: 54 total cpu time spent up to now is 29.3 secs Computing kpt #: 55 total cpu time spent up to now is 29.8 secs Computing kpt #: 56 total cpu time spent up to now is 30.3 secs Computing kpt #: 57 total cpu time spent up to now is 30.8 secs Computing kpt #: 58 total cpu time spent up to now is 31.4 secs Computing kpt #: 59 total cpu time spent up to now is 31.8 secs Computing kpt #: 60 total cpu time spent up to now is 32.4 secs Computing kpt #: 61 total cpu time spent up to now is 32.8 secs Computing kpt #: 62 total cpu time spent up to now is 33.4 secs Computing kpt #: 63 total cpu time spent up to now is 33.9 secs Computing kpt #: 64 total cpu time spent up to now is 34.4 secs Computing kpt #: 65 total cpu time spent up to now is 34.9 secs Computing kpt #: 66 total cpu time spent up to now is 35.4 secs Computing kpt #: 67 total cpu time spent up to now is 35.9 secs Computing kpt #: 68 total cpu time spent up to now is 36.4 secs Computing kpt #: 69 total cpu time spent up to now is 36.9 secs Computing kpt #: 70 total cpu time spent up to now is 37.4 secs Computing kpt #: 71 total cpu time spent up to now is 37.9 secs Computing kpt #: 72 total cpu time spent up to now is 38.4 secs Computing kpt #: 73 total cpu time spent up to now is 38.8 secs Computing kpt #: 74 total cpu time spent up to now is 39.4 secs Computing kpt #: 75 total cpu time spent up to now is 39.9 secs Computing kpt #: 76 total cpu time spent up to now is 40.4 secs Computing kpt #: 77 total cpu time spent up to now is 41.0 secs Computing kpt #: 78 total cpu time spent up to now is 41.5 secs Computing kpt #: 79 total cpu time spent up to now is 42.0 secs Computing kpt #: 80 total cpu time spent up to now is 42.5 secs Computing kpt #: 81 total cpu time spent up to now is 43.0 secs Computing kpt #: 82 total cpu time spent up to now is 43.5 secs Computing kpt #: 83 total cpu time spent up to now is 44.0 secs Computing kpt #: 84 total cpu time spent up to now is 44.5 secs Computing kpt #: 85 total cpu time spent up to now is 45.0 secs Computing kpt #: 86 total cpu time spent up to now is 45.6 secs Computing kpt #: 87 total cpu time spent up to now is 46.0 secs Computing kpt #: 88 total cpu time spent up to now is 46.6 secs Computing kpt #: 89 total cpu time spent up to now is 47.1 secs Computing kpt #: 90 total cpu time spent up to now is 47.6 secs Computing kpt #: 91 total cpu time spent up to now is 48.2 secs Computing kpt #: 92 total cpu time spent up to now is 48.8 secs Computing kpt #: 93 total cpu time spent up to now is 49.5 secs Computing kpt #: 94 total cpu time spent up to now is 50.1 secs Computing kpt #: 95 total cpu time spent up to now is 50.7 secs Computing kpt #: 96 total cpu time spent up to now is 51.2 secs Computing kpt #: 97 total cpu time spent up to now is 51.8 secs Computing kpt #: 98 total cpu time spent up to now is 52.3 secs Computing kpt #: 99 total cpu time spent up to now is 52.8 secs Computing kpt #: 100 total cpu time spent up to now is 53.3 secs Computing kpt #: 101 total cpu time spent up to now is 53.8 secs Computing kpt #: 102 total cpu time spent up to now is 54.3 secs Computing kpt #: 103 total cpu time spent up to now is 54.8 secs Computing kpt #: 104 total cpu time spent up to now is 55.3 secs Computing kpt #: 105 total cpu time spent up to now is 55.8 secs Computing kpt #: 106 total cpu time spent up to now is 56.3 secs Computing kpt #: 107 total cpu time spent up to now is 56.8 secs Computing kpt #: 108 total cpu time spent up to now is 57.2 secs Computing kpt #: 109 total cpu time spent up to now is 57.7 secs Computing kpt #: 110 total cpu time spent up to now is 58.2 secs Computing kpt #: 111 total cpu time spent up to now is 58.8 secs Computing kpt #: 112 total cpu time spent up to now is 59.2 secs Computing kpt #: 113 total cpu time spent up to now is 59.8 secs Computing kpt #: 114 total cpu time spent up to now is 60.2 secs Computing kpt #: 115 total cpu time spent up to now is 60.7 secs Computing kpt #: 116 total cpu time spent up to now is 61.2 secs Computing kpt #: 117 total cpu time spent up to now is 61.8 secs Computing kpt #: 118 total cpu time spent up to now is 62.2 secs Computing kpt #: 119 total cpu time spent up to now is 62.7 secs Computing kpt #: 120 total cpu time spent up to now is 63.2 secs Computing kpt #: 121 total cpu time spent up to now is 63.7 secs Computing kpt #: 122 total cpu time spent up to now is 64.2 secs Computing kpt #: 123 total cpu time spent up to now is 64.8 secs Computing kpt #: 124 total cpu time spent up to now is 65.5 secs Computing kpt #: 125 total cpu time spent up to now is 66.0 secs Computing kpt #: 126 total cpu time spent up to now is 66.5 secs Computing kpt #: 127 total cpu time spent up to now is 67.0 secs Computing kpt #: 128 total cpu time spent up to now is 67.4 secs Computing kpt #: 129 total cpu time spent up to now is 67.9 secs Computing kpt #: 130 total cpu time spent up to now is 68.4 secs Computing kpt #: 131 total cpu time spent up to now is 68.9 secs Computing kpt #: 132 total cpu time spent up to now is 69.4 secs Computing kpt #: 133 total cpu time spent up to now is 69.9 secs Computing kpt #: 134 total cpu time spent up to now is 70.3 secs Computing kpt #: 135 total cpu time spent up to now is 70.8 secs Computing kpt #: 136 total cpu time spent up to now is 71.4 secs Computing kpt #: 137 total cpu time spent up to now is 71.8 secs Computing kpt #: 138 total cpu time spent up to now is 72.4 secs Computing kpt #: 139 total cpu time spent up to now is 72.9 secs Computing kpt #: 140 total cpu time spent up to now is 73.4 secs Computing kpt #: 141 total cpu time spent up to now is 73.9 secs Computing kpt #: 142 total cpu time spent up to now is 74.4 secs Computing kpt #: 143 total cpu time spent up to now is 74.9 secs Computing kpt #: 144 total cpu time spent up to now is 75.4 secs Computing kpt #: 145 total cpu time spent up to now is 75.9 secs Computing kpt #: 146 total cpu time spent up to now is 76.4 secs Computing kpt #: 147 total cpu time spent up to now is 76.8 secs Computing kpt #: 148 total cpu time spent up to now is 77.4 secs Computing kpt #: 149 total cpu time spent up to now is 77.9 secs Computing kpt #: 150 total cpu time spent up to now is 78.4 secs Computing kpt #: 151 total cpu time spent up to now is 78.9 secs Computing kpt #: 152 total cpu time spent up to now is 79.4 secs Computing kpt #: 153 total cpu time spent up to now is 79.9 secs Computing kpt #: 154 total cpu time spent up to now is 80.4 secs Computing kpt #: 155 total cpu time spent up to now is 80.9 secs Computing kpt #: 156 total cpu time spent up to now is 81.4 secs Computing kpt #: 157 total cpu time spent up to now is 81.9 secs Computing kpt #: 158 total cpu time spent up to now is 82.4 secs Computing kpt #: 159 total cpu time spent up to now is 82.9 secs Computing kpt #: 160 total cpu time spent up to now is 83.4 secs Computing kpt #: 161 total cpu time spent up to now is 84.0 secs Computing kpt #: 162 total cpu time spent up to now is 84.4 secs Computing kpt #: 163 total cpu time spent up to now is 84.9 secs Computing kpt #: 164 total cpu time spent up to now is 85.4 secs Computing kpt #: 165 total cpu time spent up to now is 86.0 secs Computing kpt #: 166 total cpu time spent up to now is 86.5 secs Computing kpt #: 167 total cpu time spent up to now is 86.9 secs Computing kpt #: 168 total cpu time spent up to now is 87.4 secs Computing kpt #: 169 total cpu time spent up to now is 88.0 secs Computing kpt #: 170 total cpu time spent up to now is 88.5 secs Computing kpt #: 171 total cpu time spent up to now is 89.0 secs Computing kpt #: 172 total cpu time spent up to now is 89.5 secs Computing kpt #: 173 total cpu time spent up to now is 90.0 secs Computing kpt #: 174 total cpu time spent up to now is 90.6 secs Computing kpt #: 175 total cpu time spent up to now is 91.1 secs Computing kpt #: 176 total cpu time spent up to now is 91.6 secs Computing kpt #: 177 total cpu time spent up to now is 92.1 secs Computing kpt #: 178 total cpu time spent up to now is 92.6 secs Computing kpt #: 179 total cpu time spent up to now is 93.2 secs Computing kpt #: 180 total cpu time spent up to now is 93.7 secs Computing kpt #: 181 total cpu time spent up to now is 94.2 secs Computing kpt #: 182 total cpu time spent up to now is 94.8 secs Computing kpt #: 183 total cpu time spent up to now is 95.3 secs Computing kpt #: 184 total cpu time spent up to now is 95.8 secs Computing kpt #: 185 total cpu time spent up to now is 96.2 secs Computing kpt #: 186 total cpu time spent up to now is 96.8 secs Computing kpt #: 187 total cpu time spent up to now is 97.3 secs Computing kpt #: 188 total cpu time spent up to now is 97.8 secs Computing kpt #: 189 total cpu time spent up to now is 98.3 secs Computing kpt #: 190 total cpu time spent up to now is 98.8 secs Computing kpt #: 191 total cpu time spent up to now is 99.3 secs Computing kpt #: 192 total cpu time spent up to now is 99.8 secs Computing kpt #: 193 total cpu time spent up to now is 100.4 secs Computing kpt #: 194 total cpu time spent up to now is 100.9 secs Computing kpt #: 195 total cpu time spent up to now is 101.4 secs Computing kpt #: 196 total cpu time spent up to now is 101.9 secs Computing kpt #: 197 total cpu time spent up to now is 102.4 secs Computing kpt #: 198 total cpu time spent up to now is 102.9 secs Computing kpt #: 199 total cpu time spent up to now is 103.4 secs Computing kpt #: 200 total cpu time spent up to now is 104.0 secs Computing kpt #: 201 total cpu time spent up to now is 104.4 secs Computing kpt #: 202 total cpu time spent up to now is 105.0 secs Computing kpt #: 203 total cpu time spent up to now is 105.5 secs Computing kpt #: 204 total cpu time spent up to now is 106.0 secs Computing kpt #: 205 total cpu time spent up to now is 106.5 secs Computing kpt #: 206 total cpu time spent up to now is 107.0 secs Computing kpt #: 207 total cpu time spent up to now is 107.6 secs Computing kpt #: 208 total cpu time spent up to now is 108.1 secs Computing kpt #: 209 total cpu time spent up to now is 108.6 secs Computing kpt #: 210 total cpu time spent up to now is 109.1 secs Computing kpt #: 211 total cpu time spent up to now is 109.6 secs Computing kpt #: 212 total cpu time spent up to now is 110.1 secs Computing kpt #: 213 total cpu time spent up to now is 110.6 secs Computing kpt #: 214 total cpu time spent up to now is 111.2 secs Computing kpt #: 215 total cpu time spent up to now is 111.7 secs Computing kpt #: 216 total cpu time spent up to now is 112.2 secs Computing kpt #: 217 total cpu time spent up to now is 112.7 secs Computing kpt #: 218 total cpu time spent up to now is 113.2 secs Computing kpt #: 219 total cpu time spent up to now is 113.7 secs Computing kpt #: 220 total cpu time spent up to now is 114.2 secs Computing kpt #: 221 total cpu time spent up to now is 114.7 secs Computing kpt #: 222 total cpu time spent up to now is 115.2 secs Computing kpt #: 223 total cpu time spent up to now is 115.7 secs Computing kpt #: 224 total cpu time spent up to now is 116.3 secs Computing kpt #: 225 total cpu time spent up to now is 116.8 secs Computing kpt #: 226 total cpu time spent up to now is 117.4 secs Computing kpt #: 227 total cpu time spent up to now is 117.9 secs Computing kpt #: 228 total cpu time spent up to now is 118.3 secs Computing kpt #: 229 total cpu time spent up to now is 118.8 secs Computing kpt #: 230 total cpu time spent up to now is 119.3 secs Computing kpt #: 231 total cpu time spent up to now is 119.8 secs Computing kpt #: 232 total cpu time spent up to now is 120.3 secs Computing kpt #: 233 total cpu time spent up to now is 120.8 secs Computing kpt #: 234 total cpu time spent up to now is 121.4 secs Computing kpt #: 235 total cpu time spent up to now is 121.9 secs Computing kpt #: 236 total cpu time spent up to now is 122.4 secs Computing kpt #: 237 total cpu time spent up to now is 122.9 secs Computing kpt #: 238 total cpu time spent up to now is 123.4 secs Computing kpt #: 239 total cpu time spent up to now is 123.9 secs Computing kpt #: 240 total cpu time spent up to now is 124.4 secs Computing kpt #: 241 total cpu time spent up to now is 124.9 secs Computing kpt #: 242 total cpu time spent up to now is 125.4 secs Computing kpt #: 243 total cpu time spent up to now is 126.0 secs Computing kpt #: 244 total cpu time spent up to now is 126.5 secs Computing kpt #: 245 total cpu time spent up to now is 127.0 secs Computing kpt #: 246 total cpu time spent up to now is 127.5 secs Computing kpt #: 247 total cpu time spent up to now is 128.0 secs Computing kpt #: 248 total cpu time spent up to now is 128.5 secs Computing kpt #: 249 total cpu time spent up to now is 129.0 secs Computing kpt #: 250 total cpu time spent up to now is 129.6 secs Computing kpt #: 251 total cpu time spent up to now is 130.1 secs Computing kpt #: 252 total cpu time spent up to now is 130.6 secs Computing kpt #: 253 total cpu time spent up to now is 131.1 secs Computing kpt #: 254 total cpu time spent up to now is 131.6 secs Computing kpt #: 255 total cpu time spent up to now is 132.1 secs Computing kpt #: 256 total cpu time spent up to now is 132.6 secs Computing kpt #: 257 total cpu time spent up to now is 133.2 secs Computing kpt #: 258 total cpu time spent up to now is 133.7 secs Computing kpt #: 259 total cpu time spent up to now is 134.2 secs Computing kpt #: 260 total cpu time spent up to now is 134.7 secs Computing kpt #: 261 total cpu time spent up to now is 135.2 secs Computing kpt #: 262 total cpu time spent up to now is 135.8 secs Computing kpt #: 263 total cpu time spent up to now is 136.2 secs Computing kpt #: 264 total cpu time spent up to now is 136.8 secs Computing kpt #: 265 total cpu time spent up to now is 137.3 secs Computing kpt #: 266 total cpu time spent up to now is 137.8 secs Computing kpt #: 267 total cpu time spent up to now is 138.2 secs Computing kpt #: 268 total cpu time spent up to now is 138.8 secs Computing kpt #: 269 total cpu time spent up to now is 139.3 secs Computing kpt #: 270 total cpu time spent up to now is 139.7 secs Computing kpt #: 271 total cpu time spent up to now is 140.2 secs Computing kpt #: 272 total cpu time spent up to now is 140.7 secs Computing kpt #: 273 total cpu time spent up to now is 141.2 secs Computing kpt #: 274 total cpu time spent up to now is 141.7 secs Computing kpt #: 275 total cpu time spent up to now is 142.2 secs Computing kpt #: 276 total cpu time spent up to now is 142.6 secs Computing kpt #: 277 total cpu time spent up to now is 143.2 secs Computing kpt #: 278 total cpu time spent up to now is 143.7 secs Computing kpt #: 279 total cpu time spent up to now is 144.2 secs Computing kpt #: 280 total cpu time spent up to now is 144.7 secs ethr = 2.50E-08, avg # of iterations = 12.7 total cpu time spent up to now is 144.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4111 PWs) bands (ev): -22.1743 -22.1743 -20.8848 -20.8848 -15.9875 -15.9875 -15.9718 -15.9718 -15.9717 -15.9717 -10.7593 -10.7593 -6.8924 -6.8924 -6.0568 -6.0568 -6.0568 -6.0568 -5.0427 -5.0427 -4.9464 -4.9464 -4.9464 -4.9464 -0.5606 -0.5606 -0.5606 -0.5606 0.2186 0.2186 0.2639 0.2639 0.2639 0.2639 1.5593 1.5593 1.5787 1.5787 1.5788 1.5788 2.7484 2.7484 5.5503 5.5503 5.6189 5.6189 5.6189 5.6189 k = 0.0119-0.0069 0.0097 ( 4111 PWs) bands (ev): -22.1743 -22.1743 -20.8848 -20.8848 -15.9877 -15.9877 -15.9720 -15.9720 -15.9718 -15.9718 -10.7583 -10.7583 -6.8923 -6.8923 -6.0568 -6.0568 -6.0567 -6.0567 -5.0428 -5.0428 -4.9469 -4.9469 -4.9461 -4.9461 -0.5603 -0.5603 -0.5600 -0.5600 0.2175 0.2175 0.2622 0.2622 0.2635 0.2635 1.5584 1.5584 1.5778 1.5778 1.5780 1.5780 2.7513 2.7513 5.5512 5.5512 5.6193 5.6193 5.6203 5.6203 k = 0.0238-0.0137 0.0194 ( 4087 PWs) bands (ev): -22.1742 -22.1742 -20.8846 -20.8846 -15.9882 -15.9882 -15.9729 -15.9729 -15.9718 -15.9718 -10.7554 -10.7554 -6.8922 -6.8922 -6.0567 -6.0567 -6.0565 -6.0565 -5.0429 -5.0429 -4.9485 -4.9485 -4.9450 -4.9450 -0.5595 -0.5595 -0.5583 -0.5583 0.2140 0.2140 0.2572 0.2572 0.2620 0.2620 1.5559 1.5559 1.5751 1.5751 1.5756 1.5756 2.7600 2.7600 5.5538 5.5538 5.6206 5.6206 5.6245 5.6245 k = 0.0357-0.0206 0.0292 ( 4079 PWs) bands (ev): -22.1740 -22.1740 -20.8845 -20.8845 -15.9891 -15.9891 -15.9742 -15.9742 -15.9719 -15.9719 -10.7506 -10.7506 -6.8921 -6.8921 -6.0566 -6.0566 -6.0562 -6.0562 -5.0433 -5.0433 -4.9509 -4.9509 -4.9434 -4.9434 -0.5582 -0.5582 -0.5556 -0.5556 0.2074 0.2074 0.2497 0.2497 0.2596 0.2596 1.5517 1.5517 1.5707 1.5707 1.5716 1.5716 2.7743 2.7743 5.5578 5.5578 5.6231 5.6231 5.6313 5.6313 k = 0.0476-0.0275 0.0389 ( 4095 PWs) bands (ev): -22.1738 -22.1738 -20.8842 -20.8842 -15.9907 -15.9907 -15.9758 -15.9758 -15.9721 -15.9721 -10.7438 -10.7438 -6.8919 -6.8919 -6.0565 -6.0565 -6.0557 -6.0557 -5.0443 -5.0443 -4.9539 -4.9539 -4.9411 -4.9411 -0.5564 -0.5564 -0.5517 -0.5517 0.1966 0.1966 0.2411 0.2411 0.2563 0.2563 1.5459 1.5459 1.5646 1.5647 1.5660 1.5660 2.7939 2.7939 5.5627 5.5627 5.6272 5.6272 5.6408 5.6408 k = 0.0595-0.0344 0.0486 ( 4103 PWs) bands (ev): -22.1735 -22.1735 -20.8839 -20.8839 -15.9930 -15.9930 -15.9774 -15.9774 -15.9723 -15.9723 -10.7352 -10.7352 -6.8917 -6.8917 -6.0564 -6.0564 -6.0551 -6.0551 -5.0463 -5.0463 -4.9570 -4.9570 -4.9381 -4.9381 -0.5541 -0.5541 -0.5467 -0.5467 0.1809 0.1809 0.2324 0.2324 0.2519 0.2519 1.5385 1.5385 1.5570 1.5570 1.5589 1.5589 2.8188 2.8188 5.5677 5.5677 5.6336 5.6336 5.6529 5.6529 k = 0.0714-0.0412 0.0583 ( 4119 PWs) bands (ev): -22.1732 -22.1732 -20.8835 -20.8835 -15.9963 -15.9963 -15.9789 -15.9789 -15.9726 -15.9726 -10.7248 -10.7248 -6.8914 -6.8914 -6.0562 -6.0562 -6.0544 -6.0544 -5.0498 -5.0498 -4.9596 -4.9595 -4.9345 -4.9345 -0.5514 -0.5514 -0.5406 -0.5406 0.1602 0.1602 0.2240 0.2240 0.2466 0.2466 1.5296 1.5296 1.5479 1.5479 1.5503 1.5503 2.8484 2.8484 5.5721 5.5721 5.6429 5.6429 5.6675 5.6675 k = 0.0833-0.0481 0.0680 ( 4127 PWs) bands (ev): -22.1728 -22.1728 -20.8830 -20.8830 -16.0006 -16.0006 -15.9802 -15.9802 -15.9729 -15.9729 -10.7125 -10.7125 -6.8911 -6.8911 -6.0560 -6.0560 -6.0536 -6.0536 -5.0555 -5.0555 -4.9611 -4.9611 -4.9304 -4.9304 -0.5485 -0.5485 -0.5334 -0.5334 0.1352 0.1352 0.2158 0.2158 0.2404 0.2404 1.5193 1.5193 1.5374 1.5374 1.5403 1.5403 2.8824 2.8824 5.5754 5.5754 5.6554 5.6554 5.6844 5.6844 k = 0.0952-0.0550 0.0778 ( 4127 PWs) bands (ev): -22.1724 -22.1724 -20.8825 -20.8825 -16.0060 -16.0060 -15.9813 -15.9813 -15.9732 -15.9732 -10.6985 -10.6985 -6.8907 -6.8907 -6.0556 -6.0556 -6.0527 -6.0527 -5.0636 -5.0636 -4.9611 -4.9611 -4.9256 -4.9256 -0.5452 -0.5452 -0.5251 -0.5251 0.1066 0.1066 0.2072 0.2072 0.2332 0.2332 1.5078 1.5078 1.5257 1.5257 1.5289 1.5289 2.9204 2.9204 5.5776 5.5776 5.6712 5.6712 5.7035 5.7035 k = 0.1071-0.0619 0.0875 ( 4103 PWs) bands (ev): -22.1719 -22.1719 -20.8819 -20.8819 -16.0122 -16.0122 -15.9822 -15.9822 -15.9736 -15.9736 -10.6827 -10.6827 -6.8902 -6.8902 -6.0553 -6.0553 -6.0516 -6.0516 -5.0745 -5.0745 -4.9595 -4.9595 -4.9204 -4.9204 -0.5418 -0.5418 -0.5158 -0.5158 0.0751 0.0751 0.1982 0.1982 0.2250 0.2250 1.4951 1.4951 1.5130 1.5130 1.5162 1.5163 2.9621 2.9621 5.5787 5.5787 5.6900 5.6900 5.7246 5.7247 k = 0.1190-0.0687 0.0972 ( 4100 PWs) bands (ev): -22.1713 -22.1713 -20.8812 -20.8812 -16.0193 -16.0193 -15.9830 -15.9830 -15.9740 -15.9740 -10.6654 -10.6654 -6.8898 -6.8898 -6.0548 -6.0548 -6.0505 -6.0505 -5.0879 -5.0879 -4.9563 -4.9563 -4.9146 -4.9146 -0.5383 -0.5383 -0.5054 -0.5054 0.0414 0.0414 0.1885 0.1885 0.2159 0.2159 1.4814 1.4814 1.4993 1.4993 1.5023 1.5023 3.0070 3.0070 5.5789 5.5789 5.7113 5.7113 5.7477 5.7477 k = 0.1310-0.0756 0.1069 ( 4092 PWs) bands (ev): -22.1708 -22.1708 -20.8804 -20.8804 -16.0270 -16.0270 -15.9837 -15.9837 -15.9745 -15.9745 -10.6465 -10.6465 -6.8893 -6.8893 -6.0543 -6.0543 -6.0494 -6.0494 -5.1036 -5.1036 -4.9517 -4.9517 -4.9083 -4.9083 -0.5348 -0.5348 -0.4940 -0.4940 0.0059 0.0059 0.1780 0.1780 0.2059 0.2059 1.4668 1.4668 1.4847 1.4847 1.4873 1.4873 3.0548 3.0548 5.5785 5.5785 5.7348 5.7349 5.7724 5.7724 k = 0.1429-0.0825 0.1166 ( 4092 PWs) bands (ev): -22.1702 -22.1702 -20.8796 -20.8796 -16.0355 -16.0355 -15.9844 -15.9844 -15.9749 -15.9749 -10.6260 -10.6260 -6.8887 -6.8887 -6.0537 -6.0537 -6.0481 -6.0481 -5.1213 -5.1213 -4.9460 -4.9460 -4.9016 -4.9016 -0.5315 -0.5315 -0.4816 -0.4816 -0.0308 -0.0308 0.1668 0.1668 0.1950 0.1950 1.4514 1.4514 1.4694 1.4694 1.4714 1.4715 3.1049 3.1049 5.5776 5.5776 5.7602 5.7602 5.7987 5.7987 k = 0.1548-0.0894 0.1264 ( 4084 PWs) bands (ev): -22.1695 -22.1695 -20.8786 -20.8786 -16.0445 -16.0445 -15.9851 -15.9851 -15.9754 -15.9754 -10.6042 -10.6042 -6.8881 -6.8881 -6.0530 -6.0530 -6.0469 -6.0469 -5.1408 -5.1408 -4.9393 -4.9393 -4.8945 -4.8945 -0.5283 -0.5283 -0.4682 -0.4682 -0.0685 -0.0685 0.1548 0.1548 0.1833 0.1833 1.4353 1.4353 1.4529 1.4530 1.4553 1.4554 3.1572 3.1572 5.5762 5.5762 5.7872 5.7872 5.8263 5.8263 k = 0.1667-0.0962 0.1361 ( 4080 PWs) bands (ev): -22.1689 -22.1689 -20.8776 -20.8776 -16.0540 -16.0540 -15.9857 -15.9857 -15.9760 -15.9760 -10.5811 -10.5811 -6.8875 -6.8875 -6.0522 -6.0522 -6.0456 -6.0456 -5.1619 -5.1619 -4.9318 -4.9318 -4.8871 -4.8871 -0.5253 -0.5253 -0.4538 -0.4538 -0.1066 -0.1066 0.1420 0.1420 0.1707 0.1707 1.4183 1.4183 1.4355 1.4355 1.4393 1.4394 3.2112 3.2112 5.5744 5.5744 5.8155 5.8155 5.8551 5.8551 k = 0.1786-0.1031 0.1458 ( 4092 PWs) bands (ev): -22.1682 -22.1682 -20.8766 -20.8766 -16.0639 -16.0639 -15.9864 -15.9864 -15.9765 -15.9765 -10.5567 -10.5567 -6.8869 -6.8869 -6.0512 -6.0512 -6.0442 -6.0442 -5.1843 -5.1843 -4.9238 -4.9238 -4.8793 -4.8793 -0.5228 -0.5228 -0.4385 -0.4385 -0.1448 -0.1448 0.1284 0.1284 0.1573 0.1573 1.4002 1.4002 1.4177 1.4177 1.4234 1.4234 3.2667 3.2667 5.5723 5.5723 5.8449 5.8449 5.8847 5.8847 k = 0.1905-0.1100 0.1555 ( 4092 PWs) bands (ev): -22.1675 -22.1675 -20.8755 -20.8755 -16.0743 -16.0743 -15.9871 -15.9871 -15.9771 -15.9771 -10.5313 -10.5313 -6.8863 -6.8863 -6.0502 -6.0502 -6.0429 -6.0429 -5.2078 -5.2078 -4.9152 -4.9152 -4.8713 -4.8713 -0.5207 -0.5207 -0.4223 -0.4223 -0.1829 -0.1829 0.1141 0.1141 0.1432 0.1432 1.3808 1.3808 1.4001 1.4002 1.4075 1.4075 3.3234 3.3234 5.5698 5.5698 5.8752 5.8752 5.9152 5.9152 k = 0.2024-0.1168 0.1652 ( 4088 PWs) bands (ev): -22.1668 -22.1668 -20.8743 -20.8743 -16.0849 -16.0849 -15.9877 -15.9877 -15.9777 -15.9777 -10.5049 -10.5049 -6.8856 -6.8856 -6.0491 -6.0491 -6.0416 -6.0416 -5.2324 -5.2324 -4.9063 -4.9063 -4.8630 -4.8630 -0.5191 -0.5191 -0.4052 -0.4052 -0.2205 -0.2205 0.0992 0.0992 0.1284 0.1284 1.3599 1.3599 1.3832 1.3832 1.3918 1.3918 3.3809 3.3809 5.5670 5.5670 5.9061 5.9061 5.9462 5.9462 k = 0.2143-0.1237 0.1750 ( 4092 PWs) bands (ev): -22.1661 -22.1661 -20.8730 -20.8730 -16.0959 -16.0959 -15.9884 -15.9884 -15.9783 -15.9783 -10.4776 -10.4776 -6.8849 -6.8849 -6.0478 -6.0478 -6.0404 -6.0404 -5.2578 -5.2578 -4.8972 -4.8972 -4.8546 -4.8546 -0.5182 -0.5182 -0.3873 -0.3873 -0.2573 -0.2573 0.0837 0.0837 0.1130 0.1130 1.3376 1.3376 1.3669 1.3669 1.3763 1.3763 3.4390 3.4390 5.5638 5.5638 5.9374 5.9374 5.9777 5.9777 k = 0.2262-0.1306 0.1847 ( 4084 PWs) bands (ev): -22.1654 -22.1654 -20.8717 -20.8717 -16.1070 -16.1070 -15.9891 -15.9891 -15.9790 -15.9790 -10.4495 -10.4495 -6.8843 -6.8843 -6.0465 -6.0465 -6.0391 -6.0391 -5.2838 -5.2838 -4.8878 -4.8878 -4.8460 -4.8460 -0.5179 -0.5179 -0.3685 -0.3685 -0.2931 -0.2931 0.0677 0.0677 0.0971 0.0971 1.3141 1.3141 1.3514 1.3514 1.3612 1.3612 3.4975 3.4975 5.5602 5.5602 5.9691 5.9691 6.0093 6.0093 k = 0.2381-0.1375 0.1944 ( 4084 PWs) bands (ev): -22.1647 -22.1647 -20.8704 -20.8704 -16.1182 -16.1182 -15.9897 -15.9897 -15.9796 -15.9796 -10.4209 -10.4209 -6.8836 -6.8836 -6.0451 -6.0451 -6.0380 -6.0380 -5.3103 -5.3103 -4.8784 -4.8784 -4.8373 -4.8373 -0.5183 -0.5183 -0.3491 -0.3491 -0.3277 -0.3277 0.0512 0.0512 0.0808 0.0808 1.2896 1.2896 1.3365 1.3365 1.3466 1.3466 3.5562 3.5562 5.5563 5.5563 6.0007 6.0007 6.0410 6.0410 k = 0.2500-0.1443 0.2041 ( 4088 PWs) bands (ev): -22.1640 -22.1640 -20.8690 -20.8690 -16.1295 -16.1295 -15.9904 -15.9904 -15.9802 -15.9802 -10.3918 -10.3918 -6.8829 -6.8829 -6.0436 -6.0436 -6.0369 -6.0369 -5.3372 -5.3372 -4.8690 -4.8690 -4.8285 -4.8285 -0.5196 -0.5196 -0.3611 -0.3611 -0.3288 -0.3288 0.0344 0.0344 0.0641 0.0641 1.2642 1.2642 1.3223 1.3223 1.3324 1.3324 3.6148 3.6148 5.5520 5.5520 6.0323 6.0323 6.0725 6.0725 k = 0.2619-0.1512 0.2138 ( 4088 PWs) bands (ev): -22.1634 -22.1634 -20.8676 -20.8676 -16.1409 -16.1409 -15.9911 -15.9911 -15.9809 -15.9809 -10.3624 -10.3624 -6.8823 -6.8823 -6.0420 -6.0420 -6.0359 -6.0359 -5.3643 -5.3643 -4.8597 -4.8597 -4.8197 -4.8197 -0.5217 -0.5217 -0.3926 -0.3926 -0.3080 -0.3080 0.0174 0.0174 0.0472 0.0472 1.2380 1.2380 1.3087 1.3087 1.3188 1.3188 3.6730 3.6730 5.5472 5.5472 6.0636 6.0636 6.1038 6.1038 k = 0.2738-0.1581 0.2236 ( 4088 PWs) bands (ev): -22.1627 -22.1627 -20.8661 -20.8661 -16.1521 -16.1521 -15.9917 -15.9917 -15.9815 -15.9815 -10.3329 -10.3329 -6.8817 -6.8817 -6.0403 -6.0403 -6.0351 -6.0351 -5.3915 -5.3915 -4.8504 -4.8504 -4.8110 -4.8110 -0.5247 -0.5247 -0.4224 -0.4224 -0.2865 -0.2865 0.0002 0.0002 0.0302 0.0302 1.2113 1.2113 1.2959 1.2959 1.3059 1.3059 3.7308 3.7308 5.5420 5.5420 6.0944 6.0944 6.1346 6.1346 k = 0.2857-0.1650 0.2333 ( 4088 PWs) bands (ev): -22.1621 -22.1621 -20.8647 -20.8647 -16.1632 -16.1632 -15.9924 -15.9924 -15.9821 -15.9821 -10.3033 -10.3033 -6.8811 -6.8811 -6.0386 -6.0386 -6.0343 -6.0343 -5.4185 -5.4185 -4.8414 -4.8414 -4.8023 -4.8023 -0.5288 -0.5288 -0.4501 -0.4501 -0.2646 -0.2646 -0.0170 -0.0170 0.0131 0.0131 1.1840 1.1840 1.2838 1.2838 1.2936 1.2936 3.7879 3.7879 5.5364 5.5364 6.1246 6.1246 6.1648 6.1648 k = 0.2976-0.1718 0.2430 ( 4100 PWs) bands (ev): -22.1615 -22.1615 -20.8632 -20.8632 -16.1742 -16.1742 -15.9930 -15.9930 -15.9827 -15.9827 -10.2739 -10.2739 -6.8805 -6.8805 -6.0368 -6.0368 -6.0337 -6.0337 -5.4452 -5.4452 -4.8326 -4.8326 -4.7938 -4.7938 -0.5342 -0.5342 -0.4754 -0.4754 -0.2422 -0.2422 -0.0342 -0.0341 -0.0038 -0.0038 1.1564 1.1564 1.2724 1.2724 1.2820 1.2820 3.8440 3.8440 5.5303 5.5303 6.1541 6.1541 6.1942 6.1942 k = 0.3095-0.1787 0.2527 ( 4100 PWs) bands (ev): -22.1610 -22.1610 -20.8617 -20.8617 -16.1849 -16.1849 -15.9936 -15.9936 -15.9833 -15.9833 -10.2449 -10.2449 -6.8799 -6.8799 -6.0351 -6.0351 -6.0332 -6.0332 -5.4715 -5.4715 -4.8241 -4.8241 -4.7854 -4.7854 -0.5413 -0.5413 -0.4977 -0.4977 -0.2194 -0.2194 -0.0511 -0.0511 -0.0205 -0.0205 1.1285 1.1285 1.2617 1.2617 1.2711 1.2711 3.8990 3.8990 5.5238 5.5238 6.1827 6.1827 6.2228 6.2228 k = 0.3214-0.1856 0.2624 ( 4092 PWs) bands (ev): -22.1604 -22.1604 -20.8603 -20.8603 -16.1953 -16.1953 -15.9942 -15.9942 -15.9839 -15.9839 -10.2164 -10.2164 -6.8794 -6.8794 -6.0337 -6.0337 -6.0325 -6.0325 -5.4972 -5.4972 -4.8159 -4.8159 -4.7772 -4.7772 -0.5509 -0.5509 -0.5162 -0.5162 -0.1964 -0.1964 -0.0677 -0.0677 -0.0369 -0.0369 1.1005 1.1005 1.2518 1.2518 1.2609 1.2609 3.9526 3.9526 5.5168 5.5168 6.2103 6.2103 6.2503 6.2503 k = 0.3333-0.1925 0.2722 ( 4092 PWs) bands (ev): -22.1599 -22.1599 -20.8588 -20.8588 -16.2053 -16.2053 -15.9948 -15.9948 -15.9845 -15.9845 -10.1886 -10.1886 -6.8790 -6.8790 -6.0332 -6.0331 -6.0311 -6.0311 -5.5221 -5.5221 -4.8082 -4.8082 -4.7693 -4.7693 -0.5634 -0.5634 -0.5304 -0.5304 -0.1732 -0.1732 -0.0838 -0.0838 -0.0528 -0.0528 1.0725 1.0725 1.2426 1.2426 1.2515 1.2515 4.0047 4.0047 5.5094 5.5094 6.2367 6.2367 6.2767 6.2767 k = 0.3452-0.1993 0.2819 ( 4092 PWs) bands (ev): -22.1594 -22.1594 -20.8574 -20.8574 -16.2149 -16.2149 -15.9954 -15.9954 -15.9850 -15.9850 -10.1617 -10.1617 -6.8785 -6.8785 -6.0331 -6.0331 -6.0293 -6.0293 -5.5460 -5.5460 -4.8008 -4.8008 -4.7616 -4.7616 -0.5776 -0.5776 -0.5414 -0.5414 -0.1501 -0.1501 -0.0994 -0.0994 -0.0682 -0.0682 1.0447 1.0447 1.2342 1.2342 1.2428 1.2428 4.0550 4.0550 5.5016 5.5016 6.2619 6.2619 6.3018 6.3018 k = 0.3571-0.2062 0.2916 ( 4092 PWs) bands (ev): -22.1590 -22.1590 -20.8561 -20.8561 -16.2240 -16.2240 -15.9959 -15.9959 -15.9855 -15.9855 -10.1358 -10.1358 -6.8782 -6.8782 -6.0333 -6.0333 -6.0276 -6.0276 -5.5689 -5.5689 -4.7939 -4.7939 -4.7544 -4.7544 -0.5919 -0.5919 -0.5508 -0.5508 -0.1272 -0.1272 -0.1142 -0.1142 -0.0829 -0.0829 1.0173 1.0173 1.2264 1.2264 1.2348 1.2348 4.1033 4.1033 5.4935 5.4935 6.2856 6.2856 6.3255 6.3255 k = 0.3690-0.2131 0.3013 ( 4096 PWs) bands (ev): -22.1586 -22.1586 -20.8548 -20.8548 -16.2326 -16.2326 -15.9964 -15.9964 -15.9860 -15.9860 -10.1112 -10.1112 -6.8778 -6.8778 -6.0336 -6.0336 -6.0259 -6.0259 -5.5905 -5.5905 -4.7875 -4.7875 -4.7475 -4.7475 -0.6051 -0.6051 -0.5596 -0.5596 -0.1288 -0.1288 -0.1042 -0.1042 -0.0968 -0.0968 0.9905 0.9905 1.2194 1.2194 1.2275 1.2275 4.1493 4.1493 5.4852 5.4852 6.3079 6.3079 6.3477 6.3477 k = 0.3810-0.2199 0.3110 ( 4100 PWs) bands (ev): -22.1582 -22.1582 -20.8535 -20.8535 -16.2406 -16.2406 -15.9968 -15.9968 -15.9864 -15.9864 -10.0880 -10.0880 -6.8775 -6.8775 -6.0341 -6.0341 -6.0243 -6.0243 -5.6107 -5.6107 -4.7815 -4.7815 -4.7411 -4.7411 -0.6169 -0.6169 -0.5682 -0.5682 -0.1420 -0.1420 -0.1100 -0.1100 -0.0819 -0.0819 0.9643 0.9643 1.2130 1.2130 1.2208 1.2208 4.1927 4.1927 5.4767 5.4767 6.3286 6.3286 6.3684 6.3684 k = 0.3929-0.2268 0.3208 ( 4100 PWs) bands (ev): -22.1579 -22.1579 -20.8524 -20.8524 -16.2480 -16.2480 -15.9973 -15.9973 -15.9869 -15.9869 -10.0664 -10.0664 -6.8773 -6.8773 -6.0347 -6.0347 -6.0228 -6.0228 -5.6294 -5.6294 -4.7761 -4.7761 -4.7351 -4.7351 -0.6270 -0.6270 -0.5767 -0.5767 -0.1544 -0.1544 -0.1221 -0.1221 -0.0603 -0.0603 0.9393 0.9393 1.2073 1.2073 1.2149 1.2149 4.2333 4.2333 5.4682 5.4682 6.3476 6.3476 6.3873 6.3873 k = 0.4048-0.2337 0.3305 ( 4108 PWs) bands (ev): -22.1576 -22.1576 -20.8513 -20.8513 -16.2548 -16.2548 -15.9976 -15.9976 -15.9872 -15.9872 -10.0465 -10.0465 -6.8771 -6.8771 -6.0354 -6.0354 -6.0214 -6.0214 -5.6464 -5.6464 -4.7712 -4.7712 -4.7297 -4.7297 -0.6353 -0.6353 -0.5851 -0.5851 -0.1657 -0.1657 -0.1332 -0.1332 -0.0398 -0.0398 0.9154 0.9154 1.2023 1.2023 1.2097 1.2097 4.2709 4.2709 5.4598 5.4598 6.3648 6.3648 6.4045 6.4045 k = 0.4167-0.2406 0.3402 ( 4100 PWs) bands (ev): -22.1573 -22.1573 -20.8504 -20.8504 -16.2608 -16.2608 -15.9980 -15.9980 -15.9876 -15.9876 -10.0286 -10.0286 -6.8769 -6.8769 -6.0362 -6.0362 -6.0201 -6.0201 -5.6616 -5.6616 -4.7668 -4.7668 -4.7248 -4.7248 -0.6419 -0.6419 -0.5934 -0.5934 -0.1758 -0.1758 -0.1431 -0.1431 -0.0204 -0.0204 0.8932 0.8932 1.1979 1.1979 1.2051 1.2051 4.3050 4.3050 5.4516 5.4516 6.3802 6.3802 6.4199 6.4199 k = 0.4286-0.2474 0.3499 ( 4092 PWs) bands (ev): -22.1571 -22.1571 -20.8495 -20.8495 -16.2661 -16.2661 -15.9983 -15.9983 -15.9879 -15.9879 -10.0127 -10.0127 -6.8767 -6.8767 -6.0371 -6.0371 -6.0189 -6.0189 -5.6749 -5.6749 -4.7631 -4.7631 -4.7205 -4.7205 -0.6468 -0.6468 -0.6015 -0.6015 -0.1848 -0.1848 -0.1519 -0.1519 -0.0026 -0.0026 0.8729 0.8729 1.1941 1.1941 1.2011 1.2011 4.3355 4.3355 5.4440 5.4440 6.3936 6.3936 6.4334 6.4334 k = 0.4405-0.2543 0.3596 ( 4108 PWs) bands (ev): -22.1569 -22.1569 -20.8488 -20.8488 -16.2706 -16.2706 -15.9986 -15.9986 -15.9881 -15.9881 -9.9990 -9.9990 -6.8766 -6.8766 -6.0379 -6.0379 -6.0179 -6.0179 -5.6863 -5.6863 -4.7598 -4.7598 -4.7168 -4.7168 -0.6502 -0.6502 -0.6092 -0.6092 -0.1925 -0.1925 -0.1594 -0.1594 0.0133 0.0133 0.8548 0.8548 1.1909 1.1909 1.1977 1.1977 4.3619 4.3619 5.4371 5.4371 6.4051 6.4051 6.4448 6.4448 k = 0.4524-0.2612 0.3694 ( 4120 PWs) bands (ev): -22.1567 -22.1567 -20.8482 -20.8482 -16.2744 -16.2744 -15.9988 -15.9988 -15.9883 -15.9883 -9.9877 -9.9877 -6.8765 -6.8765 -6.0386 -6.0386 -6.0171 -6.0171 -5.6957 -5.6957 -4.7572 -4.7572 -4.7138 -4.7138 -0.6521 -0.6521 -0.6164 -0.6164 -0.1989 -0.1989 -0.1657 -0.1657 0.0269 0.0269 0.8393 0.8393 1.1883 1.1883 1.1950 1.1950 4.3840 4.3840 5.4310 5.4310 6.4146 6.4146 6.4543 6.4543 k = 0.4643-0.2681 0.3791 ( 4120 PWs) bands (ev): -22.1566 -22.1566 -20.8477 -20.8477 -16.2773 -16.2773 -15.9989 -15.9989 -15.9885 -15.9885 -9.9788 -9.9788 -6.8765 -6.8765 -6.0393 -6.0393 -6.0164 -6.0164 -5.7031 -5.7031 -4.7551 -4.7551 -4.7114 -4.7114 -0.6527 -0.6527 -0.6229 -0.6229 -0.2039 -0.2039 -0.1706 -0.1706 0.0380 0.0380 0.8268 0.8268 1.1863 1.1863 1.1929 1.1929 4.4016 4.4016 5.4260 5.4260 6.4220 6.4220 6.4617 6.4617 k = 0.4762-0.2749 0.3888 ( 4112 PWs) bands (ev): -22.1565 -22.1565 -20.8473 -20.8473 -16.2794 -16.2794 -15.9991 -15.9991 -15.9886 -15.9886 -9.9723 -9.9723 -6.8764 -6.8764 -6.0398 -6.0398 -6.0159 -6.0159 -5.7083 -5.7083 -4.7536 -4.7536 -4.7097 -4.7097 -0.6523 -0.6523 -0.6284 -0.6284 -0.2075 -0.2075 -0.1741 -0.1741 0.0462 0.0462 0.8177 0.8177 1.1849 1.1849 1.1914 1.1914 4.4143 4.4143 5.4223 5.4223 6.4273 6.4273 6.4670 6.4670 k = 0.4881-0.2818 0.3985 ( 4112 PWs) bands (ev): -22.1564 -22.1564 -20.8471 -20.8471 -16.2807 -16.2807 -15.9991 -15.9991 -15.9887 -15.9887 -9.9684 -9.9684 -6.8764 -6.8764 -6.0401 -6.0401 -6.0156 -6.0156 -5.7115 -5.7115 -4.7527 -4.7527 -4.7086 -4.7086 -0.6515 -0.6515 -0.6323 -0.6323 -0.2096 -0.2096 -0.1762 -0.1762 0.0512 0.0512 0.8120 0.8120 1.1841 1.1841 1.1905 1.1905 4.4220 4.4220 5.4200 5.4200 6.4305 6.4305 6.4702 6.4702 k = 0.5000-0.2887 0.4082 ( 4088 PWs) bands (ev): -22.1564 -22.1564 -20.8470 -20.8470 -16.2811 -16.2811 -15.9991 -15.9991 -15.9887 -15.9887 -9.9671 -9.9671 -6.8764 -6.8764 -6.0402 -6.0402 -6.0155 -6.0155 -5.7125 -5.7125 -4.7524 -4.7524 -4.7083 -4.7083 -0.6510 -0.6510 -0.6337 -0.6337 -0.2103 -0.2103 -0.1769 -0.1769 0.0529 0.0529 0.8101 0.8101 1.1838 1.1838 1.1903 1.1903 4.4247 4.4247 5.4193 5.4193 6.4316 6.4316 6.4713 6.4713 k = 0.5000-0.2887 0.4082 ( 4088 PWs) bands (ev): -22.1564 -22.1564 -20.8470 -20.8470 -16.2811 -16.2811 -15.9991 -15.9991 -15.9887 -15.9887 -9.9671 -9.9671 -6.8764 -6.8764 -6.0402 -6.0402 -6.0155 -6.0155 -5.7125 -5.7125 -4.7524 -4.7524 -4.7083 -4.7083 -0.6510 -0.6510 -0.6337 -0.6337 -0.2103 -0.2103 -0.1769 -0.1769 0.0529 0.0529 0.8101 0.8101 1.1838 1.1838 1.1903 1.1903 4.4247 4.4247 5.4193 5.4193 6.4316 6.4316 6.4713 6.4713 k = 0.5000-0.2749 0.4180 ( 4104 PWs) bands (ev): -22.1564 -22.1564 -20.8471 -20.8471 -16.2815 -16.2808 -15.9995 -15.9987 -15.9887 -15.9887 -9.9672 -9.9672 -6.8772 -6.8756 -6.0409 -6.0396 -6.0156 -6.0156 -5.7127 -5.7117 -4.7540 -4.7511 -4.7085 -4.7084 -0.6522 -0.6519 -0.6331 -0.6327 -0.2104 -0.2094 -0.1766 -0.1763 0.0535 0.0537 0.8099 0.8104 1.1825 1.1834 1.1894 1.1895 4.4246 4.4250 5.4192 5.4216 6.4303 6.4320 6.4708 6.4709 k = 0.5000-0.2612 0.4277 ( 4116 PWs) bands (ev): -22.1564 -22.1564 -20.8471 -20.8471 -16.2818 -16.2804 -15.9999 -15.9983 -15.9887 -15.9887 -9.9674 -9.9674 -6.8780 -6.8747 -6.0417 -6.0392 -6.0158 -6.0158 -5.7123 -5.7102 -4.7558 -4.7500 -4.7089 -4.7086 -0.6554 -0.6549 -0.6309 -0.6301 -0.2097 -0.2079 -0.1755 -0.1748 0.0553 0.0557 0.8097 0.8106 1.1796 1.1814 1.1869 1.1872 4.4248 4.4257 5.4214 5.4261 6.4280 6.4315 6.4695 6.4695 k = 0.5000-0.2474 0.4374 ( 4126 PWs) bands (ev): -22.1564 -22.1564 -20.8472 -20.8472 -16.2821 -16.2801 -16.0002 -15.9979 -15.9886 -15.9886 -9.9678 -9.9677 -6.8788 -6.8739 -6.0426 -6.0388 -6.0162 -6.0161 -5.7111 -5.7081 -4.7579 -4.7490 -4.7095 -4.7091 -0.6606 -0.6599 -0.6272 -0.6259 -0.2089 -0.2063 -0.1730 -0.1720 0.0585 0.0590 0.8094 0.8108 1.1752 1.1779 1.1829 1.1834 4.4253 4.4267 5.4257 5.4329 6.4245 6.4300 6.4673 6.4675 k = 0.5000-0.2337 0.4471 ( 4126 PWs) bands (ev): -22.1563 -22.1563 -20.8473 -20.8473 -16.2824 -16.2797 -16.0005 -15.9974 -15.9886 -15.9885 -9.9682 -9.9682 -6.8796 -6.8731 -6.0437 -6.0386 -6.0167 -6.0164 -5.7094 -5.7055 -4.7602 -4.7482 -4.7104 -4.7097 -0.6674 -0.6664 -0.6219 -0.6202 -0.2087 -0.2055 -0.1688 -0.1673 0.0629 0.0637 0.8092 0.8110 1.1693 1.1729 1.1774 1.1780 4.4261 4.4279 5.4322 5.4417 6.4198 6.4276 6.4644 6.4651 k = 0.5000-0.2199 0.4568 ( 4126 PWs) bands (ev): -22.1563 -22.1563 -20.8474 -20.8474 -16.2827 -16.2793 -16.0009 -15.9969 -15.9885 -15.9884 -9.9688 -9.9688 -6.8803 -6.8723 -6.0449 -6.0384 -6.0173 -6.0167 -5.7070 -5.7024 -4.7627 -4.7476 -4.7116 -4.7103 -0.6755 -0.6744 -0.6151 -0.6130 -0.2095 -0.2058 -0.1628 -0.1608 0.0687 0.0696 0.8089 0.8113 1.1619 1.1665 1.1705 1.1713 4.4271 4.4294 5.4406 5.4526 6.4137 6.4239 6.4612 6.4623 k = 0.5000-0.2062 0.4666 ( 4122 PWs) bands (ev): -22.1562 -22.1562 -20.8476 -20.8475 -16.2830 -16.2790 -16.0011 -15.9964 -15.9884 -15.9882 -9.9695 -9.9695 -6.8810 -6.8715 -6.0462 -6.0384 -6.0181 -6.0171 -5.7042 -5.6988 -4.7655 -4.7471 -4.7129 -4.7111 -0.6847 -0.6834 -0.6068 -0.6044 -0.2116 -0.2073 -0.1552 -0.1526 0.0758 0.0768 0.8086 0.8115 1.1533 1.1588 1.1624 1.1634 4.4284 4.4311 5.4509 5.4653 6.4062 6.4188 6.4578 6.4595 k = 0.5000-0.1925 0.4763 ( 4118 PWs) bands (ev): -22.1561 -22.1561 -20.8477 -20.8477 -16.2833 -16.2787 -16.0014 -15.9958 -15.9884 -15.9880 -9.9703 -9.9702 -6.8817 -6.8707 -6.0476 -6.0385 -6.0188 -6.0174 -5.7009 -5.6949 -4.7684 -4.7467 -4.7145 -4.7119 -0.6945 -0.6932 -0.5973 -0.5945 -0.2147 -0.2100 -0.1466 -0.1435 0.0841 0.0852 0.8083 0.8117 1.1435 1.1500 1.1533 1.1544 4.4300 4.4331 5.4628 5.4797 6.3971 6.4123 6.4545 6.4567 k = 0.5000-0.1787 0.4860 ( 4118 PWs) bands (ev): -22.1560 -22.1560 -20.8479 -20.8479 -16.2835 -16.2783 -16.0017 -15.9953 -15.9883 -15.9878 -9.9711 -9.9711 -6.8823 -6.8699 -6.0491 -6.0388 -6.0196 -6.0177 -5.6972 -5.6908 -4.7716 -4.7465 -4.7162 -4.7127 -0.7048 -0.7034 -0.5865 -0.5834 -0.2188 -0.2138 -0.1374 -0.1338 0.0937 0.0948 0.8080 0.8120 1.1328 1.1402 1.1432 1.1445 4.4316 4.4351 5.4761 5.4956 6.3866 6.4043 6.4514 6.4541 k = 0.5000-0.1650 0.4957 ( 4130 PWs) bands (ev): -22.1559 -22.1559 -20.8481 -20.8481 -16.2838 -16.2780 -16.0019 -15.9947 -15.9882 -15.9876 -9.9720 -9.9720 -6.8829 -6.8692 -6.0507 -6.0392 -6.0203 -6.0179 -5.6933 -5.6865 -4.7749 -4.7464 -4.7181 -4.7136 -0.7152 -0.7137 -0.5746 -0.5712 -0.2238 -0.2184 -0.1280 -0.1241 0.1043 0.1054 0.8076 0.8122 1.1212 1.1295 1.1325 1.1340 4.4334 4.4372 5.4905 5.5127 6.3749 6.3950 6.4486 6.4516 k = 0.5000-0.1512 0.5055 ( 4122 PWs) bands (ev): -22.1558 -22.1558 -20.8483 -20.8483 -16.2840 -16.2777 -16.0022 -15.9942 -15.9882 -15.9874 -9.9730 -9.9729 -6.8835 -6.8685 -6.0522 -6.0397 -6.0210 -6.0181 -5.6892 -5.6822 -4.7782 -4.7463 -4.7200 -4.7144 -0.7256 -0.7240 -0.5618 -0.5581 -0.2296 -0.2239 -0.1188 -0.1145 0.1158 0.1169 0.8072 0.8125 1.1091 1.1181 1.1214 1.1233 4.4352 4.4394 5.5059 5.5308 6.3621 6.3847 6.4461 6.4492 k = 0.5000-0.1375 0.5152 ( 4120 PWs) bands (ev): -22.1557 -22.1557 -20.8485 -20.8485 -16.2842 -16.2774 -16.0024 -15.9936 -15.9882 -15.9871 -9.9739 -9.9738 -6.8840 -6.8678 -6.0538 -6.0403 -6.0216 -6.0182 -5.6850 -5.6778 -4.7816 -4.7464 -4.7219 -4.7151 -0.7356 -0.7340 -0.5481 -0.5441 -0.2362 -0.2302 -0.1100 -0.1055 0.1281 0.1290 0.8068 0.8127 1.0966 1.1062 1.1100 1.1125 4.4371 4.4416 5.5219 5.5496 6.3485 6.3735 6.4438 6.4470 k = 0.5000-0.1237 0.5249 ( 4108 PWs) bands (ev): -22.1557 -22.1557 -20.8487 -20.8487 -16.2843 -16.2771 -16.0026 -15.9931 -15.9881 -15.9868 -9.9748 -9.9747 -6.8845 -6.8672 -6.0553 -6.0411 -6.0221 -6.0183 -5.6808 -5.6736 -4.7850 -4.7465 -4.7239 -4.7158 -0.7451 -0.7435 -0.5338 -0.5296 -0.2436 -0.2372 -0.1018 -0.0971 0.1407 0.1416 0.8064 0.8130 1.0839 1.0941 1.0988 1.1019 4.4390 4.4438 5.5382 5.5687 6.3344 6.3618 6.4417 6.4450 k = 0.5000-0.1100 0.5346 ( 4114 PWs) bands (ev): -22.1556 -22.1556 -20.8489 -20.8488 -16.2845 -16.2769 -16.0028 -15.9925 -15.9881 -15.9866 -9.9757 -9.9756 -6.8849 -6.8667 -6.0567 -6.0419 -6.0224 -6.0184 -5.6768 -5.6695 -4.7882 -4.7467 -4.7257 -4.7165 -0.7541 -0.7525 -0.5190 -0.5146 -0.2516 -0.2449 -0.0943 -0.0895 0.1535 0.1542 0.8059 0.8133 1.0713 1.0820 1.0878 1.0916 4.4408 4.4458 5.5543 5.5877 6.3200 6.3499 6.4399 6.4431 k = 0.5000-0.0962 0.5443 ( 4110 PWs) bands (ev): -22.1555 -22.1555 -20.8490 -20.8490 -16.2846 -16.2766 -16.0030 -15.9920 -15.9882 -15.9863 -9.9766 -9.9764 -6.8853 -6.8662 -6.0581 -6.0427 -6.0227 -6.0184 -5.6730 -5.6657 -4.7913 -4.7470 -4.7274 -4.7171 -0.7622 -0.7606 -0.5039 -0.4995 -0.2602 -0.2532 -0.0877 -0.0827 0.1661 0.1665 0.8054 0.8135 1.0592 1.0703 1.0775 1.0820 4.4425 4.4478 5.5701 5.6063 6.3058 6.3382 6.4382 6.4414 k = 0.5000-0.0825 0.5541 ( 4110 PWs) bands (ev): -22.1554 -22.1554 -20.8492 -20.8492 -16.2848 -16.2764 -16.0031 -15.9915 -15.9882 -15.9861 -9.9774 -9.9772 -6.8857 -6.8657 -6.0593 -6.0435 -6.0229 -6.0184 -5.6695 -5.6623 -4.7941 -4.7473 -4.7290 -4.7176 -0.7695 -0.7679 -0.4890 -0.4844 -0.2693 -0.2619 -0.0819 -0.0768 0.1780 0.1782 0.8050 0.8138 1.0478 1.0592 1.0680 1.0732 4.4441 4.4496 5.5849 5.6239 6.2920 6.3269 6.4367 6.4399 k = 0.5000-0.0687 0.5638 ( 4114 PWs) bands (ev): -22.1553 -22.1553 -20.8493 -20.8493 -16.2849 -16.2762 -16.0033 -15.9911 -15.9883 -15.9859 -9.9780 -9.9779 -6.8860 -6.8653 -6.0603 -6.0442 -6.0230 -6.0184 -5.6664 -5.6592 -4.7967 -4.7477 -4.7303 -4.7180 -0.7758 -0.7742 -0.4744 -0.4698 -0.2786 -0.2710 -0.0769 -0.0718 0.1889 0.1889 0.8046 0.8140 1.0374 1.0491 1.0595 1.0654 4.4454 4.4511 5.5984 5.6401 6.2792 6.3165 6.4354 6.4386 k = 0.5000-0.0550 0.5735 ( 4126 PWs) bands (ev): -22.1553 -22.1553 -20.8495 -20.8495 -16.2850 -16.2761 -16.0034 -15.9906 -15.9884 -15.9857 -9.9786 -9.9785 -6.8862 -6.8650 -6.0612 -6.0449 -6.0231 -6.0184 -5.6637 -5.6567 -4.7988 -4.7480 -4.7314 -4.7184 -0.7811 -0.7794 -0.4606 -0.4561 -0.2879 -0.2799 -0.0729 -0.0678 0.1982 0.1984 0.8042 0.8142 1.0284 1.0404 1.0523 1.0588 4.4466 4.4524 5.6102 5.6544 6.2678 6.3074 6.4343 6.4375 k = 0.5000-0.0412 0.5832 ( 4130 PWs) bands (ev): -22.1552 -22.1552 -20.8496 -20.8496 -16.2850 -16.2760 -16.0035 -15.9902 -15.9885 -15.9856 -9.9791 -9.9789 -6.8864 -6.8648 -6.0619 -6.0454 -6.0231 -6.0183 -5.6616 -5.6546 -4.8006 -4.7483 -4.7322 -4.7187 -0.7852 -0.7836 -0.4483 -0.4438 -0.2966 -0.2883 -0.0697 -0.0646 0.2059 0.2063 0.8039 0.8144 1.0210 1.0333 1.0465 1.0535 4.4475 4.4535 5.6199 5.6662 6.2582 6.2998 6.4335 6.4366 k = 0.5000-0.0275 0.5929 ( 4138 PWs) bands (ev): -22.1552 -22.1552 -20.8496 -20.8496 -16.2851 -16.2759 -16.0036 -15.9899 -15.9887 -15.9855 -9.9794 -9.9793 -6.8865 -6.8646 -6.0624 -6.0458 -6.0232 -6.0183 -5.6600 -5.6531 -4.8018 -4.7486 -4.7329 -4.7189 -0.7882 -0.7866 -0.4382 -0.4339 -0.3040 -0.2955 -0.0675 -0.0623 0.2116 0.2121 0.8036 0.8146 1.0155 1.0280 1.0422 1.0496 4.4482 4.4542 5.6271 5.6750 6.2510 6.2941 6.4329 6.4360 k = 0.5000-0.0137 0.6027 ( 4134 PWs) bands (ev): -22.1552 -22.1552 -20.8497 -20.8497 -16.2851 -16.2759 -16.0036 -15.9896 -15.9889 -15.9854 -9.9796 -9.9795 -6.8866 -6.8645 -6.0627 -6.0461 -6.0232 -6.0183 -5.6590 -5.6522 -4.8026 -4.7487 -4.7332 -4.7190 -0.7900 -0.7884 -0.4314 -0.4273 -0.3092 -0.3004 -0.0662 -0.0610 0.2151 0.2157 0.8035 0.8146 1.0121 1.0247 1.0396 1.0473 4.4486 4.4547 5.6316 5.6805 6.2465 6.2905 6.4325 6.4356 k = 0.5000 0.0000 0.6124 ( 4128 PWs) bands (ev): -22.1552 -22.1552 -20.8497 -20.8497 -16.2851 -16.2758 -16.0036 -15.9895 -15.9890 -15.9854 -9.9797 -9.9796 -6.8866 -6.8645 -6.0628 -6.0462 -6.0232 -6.0183 -5.6587 -5.6519 -4.8029 -4.7488 -4.7333 -4.7190 -0.7906 -0.7890 -0.4290 -0.4249 -0.3111 -0.3022 -0.0657 -0.0605 0.2163 0.2169 0.8034 0.8147 1.0110 1.0236 1.0388 1.0465 4.4488 4.4549 5.6331 5.6824 6.2450 6.2893 6.4324 6.4355 k = 0.5000 0.0000 0.6124 ( 4128 PWs) bands (ev): -22.1552 -22.1552 -20.8497 -20.8497 -16.2851 -16.2758 -16.0036 -15.9895 -15.9890 -15.9854 -9.9797 -9.9796 -6.8866 -6.8645 -6.0628 -6.0462 -6.0232 -6.0183 -5.6587 -5.6519 -4.8029 -4.7488 -4.7333 -4.7190 -0.7906 -0.7890 -0.4290 -0.4249 -0.3111 -0.3022 -0.0657 -0.0605 0.2163 0.2169 0.8034 0.8147 1.0110 1.0236 1.0388 1.0465 4.4488 4.4549 5.6331 5.6824 6.2450 6.2893 6.4324 6.4355 k = 0.4917 0.0144 0.6124 ( 4133 PWs) bands (ev): -22.1552 -22.1552 -20.8497 -20.8497 -16.2850 -16.2758 -16.0036 -15.9895 -15.9889 -15.9854 -9.9800 -9.9799 -6.8866 -6.8645 -6.0627 -6.0461 -6.0232 -6.0183 -5.6586 -5.6517 -4.8029 -4.7489 -4.7335 -4.7189 -0.7905 -0.7888 -0.4298 -0.4257 -0.3100 -0.3012 -0.0656 -0.0604 0.2154 0.2162 0.8032 0.8144 1.0059 1.0168 1.0468 1.0536 4.4478 4.4539 5.6328 5.6819 6.2456 6.2898 6.4320 6.4352 k = 0.4833 0.0289 0.6124 ( 4136 PWs) bands (ev): -22.1552 -22.1552 -20.8498 -20.8497 -16.2847 -16.2755 -16.0035 -15.9897 -15.9888 -15.9854 -9.9808 -9.9807 -6.8866 -6.8645 -6.0624 -6.0460 -6.0232 -6.0184 -5.6581 -5.6513 -4.8028 -4.7495 -4.7339 -4.7186 -0.7900 -0.7884 -0.4322 -0.4280 -0.3071 -0.2985 -0.0652 -0.0601 0.2130 0.2139 0.8027 0.8139 0.9950 1.0049 1.0630 1.0693 4.4451 4.4511 5.6319 5.6805 6.2474 6.2911 6.4307 6.4343 k = 0.4750 0.0433 0.6124 ( 4122 PWs) bands (ev): -22.1552 -22.1552 -20.8498 -20.8498 -16.2843 -16.2751 -16.0034 -15.9898 -15.9886 -15.9854 -9.9820 -9.9819 -6.8865 -6.8646 -6.0618 -6.0458 -6.0233 -6.0185 -5.6574 -5.6506 -4.8028 -4.7505 -4.7343 -4.7182 -0.7894 -0.7878 -0.4357 -0.4313 -0.3027 -0.2946 -0.0644 -0.0595 0.2092 0.2103 0.8021 0.8132 0.9826 0.9922 1.0826 1.0886 4.4408 4.4467 5.6306 5.6782 6.2504 6.2934 6.4288 6.4327 k = 0.4667 0.0577 0.6124 ( 4124 PWs) bands (ev): -22.1552 -22.1552 -20.8499 -20.8499 -16.2837 -16.2746 -16.0033 -15.9900 -15.9885 -15.9855 -9.9836 -9.9834 -6.8864 -6.8648 -6.0611 -6.0455 -6.0234 -6.0187 -5.6565 -5.6497 -4.8027 -4.7520 -4.7345 -4.7177 -0.7886 -0.7870 -0.4400 -0.4355 -0.2973 -0.2898 -0.0632 -0.0586 0.2044 0.2057 0.8016 0.8127 0.9697 0.9792 1.1041 1.1097 4.4352 4.4409 5.6289 5.6753 6.2545 6.2966 6.4261 6.4306 k = 0.4583 0.0722 0.6124 ( 4122 PWs) bands (ev): -22.1553 -22.1553 -20.8499 -20.8499 -16.2831 -16.2741 -16.0032 -15.9902 -15.9883 -15.9855 -9.9854 -9.9852 -6.8862 -6.8649 -6.0602 -6.0452 -6.0235 -6.0190 -5.6555 -5.6487 -4.8024 -4.7541 -4.7345 -4.7172 -0.7876 -0.7861 -0.4447 -0.4400 -0.2914 -0.2846 -0.0614 -0.0573 0.1986 0.2001 0.8014 0.8125 0.9568 0.9663 1.1266 1.1318 4.4286 4.4340 5.6269 5.6720 6.2596 6.3005 6.4228 6.4279 k = 0.4500 0.0866 0.6124 ( 4124 PWs) bands (ev): -22.1553 -22.1553 -20.8500 -20.8500 -16.2824 -16.2735 -16.0030 -15.9904 -15.9882 -15.9855 -9.9873 -9.9871 -6.8861 -6.8651 -6.0592 -6.0449 -6.0236 -6.0193 -5.6545 -5.6476 -4.8021 -4.7565 -4.7343 -4.7168 -0.7867 -0.7852 -0.4496 -0.4446 -0.2854 -0.2793 -0.0592 -0.0556 0.1923 0.1938 0.8018 0.8129 0.9440 0.9536 1.1492 1.1540 4.4212 4.4263 5.6248 5.6683 6.2656 6.3052 6.4189 6.4247 k = 0.4417 0.1010 0.6124 ( 4118 PWs) bands (ev): -22.1554 -22.1554 -20.8501 -20.8501 -16.2816 -16.2729 -16.0028 -15.9906 -15.9880 -15.9856 -9.9893 -9.9891 -6.8859 -6.8652 -6.0580 -6.0445 -6.0238 -6.0196 -5.6534 -5.6465 -4.8016 -4.7592 -4.7339 -4.7164 -0.7857 -0.7843 -0.4543 -0.4492 -0.2795 -0.2741 -0.0565 -0.0534 0.1855 0.1871 0.8029 0.8139 0.9315 0.9411 1.1712 1.1757 4.4134 4.4182 5.6227 5.6645 6.2722 6.3105 6.4146 6.4210 k = 0.4333 0.1155 0.6124 ( 4120 PWs) bands (ev): -22.1554 -22.1554 -20.8502 -20.8502 -16.2809 -16.2723 -16.0027 -15.9908 -15.9878 -15.9857 -9.9912 -9.9910 -6.8857 -6.8654 -6.0569 -6.0442 -6.0240 -6.0200 -5.6523 -5.6454 -4.8009 -4.7620 -4.7334 -4.7161 -0.7848 -0.7834 -0.4589 -0.4535 -0.2740 -0.2693 -0.0534 -0.0508 0.1786 0.1801 0.8048 0.8157 0.9193 0.9289 1.1922 1.1963 4.4054 4.4100 5.6206 5.6607 6.2793 6.3163 6.4098 6.4168 k = 0.4250 0.1299 0.6124 ( 4120 PWs) bands (ev): -22.1554 -22.1554 -20.8503 -20.8503 -16.2802 -16.2717 -16.0025 -15.9910 -15.9877 -15.9857 -9.9931 -9.9929 -6.8856 -6.8656 -6.0557 -6.0438 -6.0241 -6.0205 -5.6513 -5.6443 -4.8001 -4.7649 -4.7329 -4.7159 -0.7839 -0.7826 -0.4630 -0.4574 -0.2691 -0.2649 -0.0501 -0.0479 0.1717 0.1732 0.8074 0.8182 0.9075 0.9172 1.2115 1.2152 4.3977 4.4020 5.6186 5.6572 6.2867 6.3225 6.4046 6.4122 k = 0.4167 0.1443 0.6124 ( 4121 PWs) bands (ev): -22.1555 -22.1555 -20.8504 -20.8504 -16.2796 -16.2712 -16.0023 -15.9912 -15.9875 -15.9858 -9.9947 -9.9945 -6.8854 -6.8657 -6.0545 -6.0436 -6.0243 -6.0209 -5.6504 -5.6434 -4.7992 -4.7678 -4.7324 -4.7157 -0.7831 -0.7819 -0.4666 -0.4608 -0.2649 -0.2611 -0.0466 -0.0448 0.1651 0.1665 0.8109 0.8215 0.8962 0.9059 1.2287 1.2321 4.3906 4.3946 5.6168 5.6539 6.2941 6.3288 6.3993 6.4073 k = 0.4083 0.1588 0.6124 ( 4122 PWs) bands (ev): -22.1555 -22.1555 -20.8504 -20.8504 -16.2791 -16.2708 -16.0021 -15.9913 -15.9874 -15.9859 -9.9962 -9.9960 -6.8853 -6.8659 -6.0535 -6.0434 -6.0244 -6.0214 -5.6497 -5.6426 -4.7981 -4.7704 -4.7319 -4.7156 -0.7824 -0.7812 -0.4697 -0.4637 -0.2615 -0.2579 -0.0434 -0.0416 0.1592 0.1604 0.8151 0.8255 0.8855 0.8953 1.2434 1.2464 4.3843 4.3880 5.6153 5.6511 6.3012 6.3352 6.3940 6.4022 k = 0.4000 0.1732 0.6124 ( 4124 PWs) bands (ev): -22.1555 -22.1555 -20.8505 -20.8505 -16.2786 -16.2704 -16.0020 -15.9915 -15.9873 -15.9860 -9.9974 -9.9972 -6.8851 -6.8660 -6.0525 -6.0432 -6.0244 -6.0218 -5.6490 -5.6419 -4.7971 -4.7728 -4.7315 -4.7155 -0.7818 -0.7807 -0.4721 -0.4660 -0.2588 -0.2554 -0.0405 -0.0387 0.1541 0.1552 0.8200 0.8301 0.8757 0.8853 1.2552 1.2580 4.3791 4.3826 5.6141 5.6488 6.3078 6.3412 6.3890 6.3972 k = 0.3917 0.1876 0.6124 ( 4118 PWs) bands (ev): -22.1555 -22.1555 -20.8505 -20.8505 -16.2783 -16.2701 -16.0018 -15.9916 -15.9872 -15.9861 -9.9983 -9.9980 -6.8850 -6.8661 -6.0518 -6.0432 -6.0244 -6.0221 -5.6486 -5.6414 -4.7961 -4.7748 -4.7312 -4.7155 -0.7814 -0.7804 -0.4738 -0.4676 -0.2570 -0.2536 -0.0383 -0.0362 0.1503 0.1512 0.8255 0.8347 0.8673 0.8764 1.2639 1.2664 4.3752 4.3786 5.6132 5.6471 6.3133 6.3466 6.3847 6.3927 k = 0.3833 0.2021 0.6124 ( 4114 PWs) bands (ev): -22.1555 -22.1555 -20.8505 -20.8505 -16.2781 -16.2700 -16.0018 -15.9916 -15.9871 -15.9861 -9.9988 -9.9986 -6.8850 -6.8662 -6.0513 -6.0431 -6.0244 -6.0224 -5.6483 -5.6411 -4.7954 -4.7761 -4.7311 -4.7154 -0.7812 -0.7802 -0.4749 -0.4686 -0.2559 -0.2524 -0.0369 -0.0346 0.1479 0.1487 0.8307 0.8381 0.8615 0.8691 1.2691 1.2715 4.3728 4.3761 5.6127 5.6461 6.3170 6.3505 6.3817 6.3892 k = 0.3750 0.2165 0.6124 ( 4103 PWs) bands (ev): -22.1555 -22.1555 -20.8505 -20.8505 -16.2780 -16.2699 -16.0018 -15.9917 -15.9871 -15.9861 -9.9990 -9.9987 -6.8850 -6.8662 -6.0511 -6.0431 -6.0243 -6.0225 -5.6482 -5.6410 -4.7951 -4.7765 -4.7310 -4.7154 -0.7811 -0.7801 -0.4753 -0.4690 -0.2555 -0.2521 -0.0364 -0.0341 0.1471 0.1478 0.8335 0.8389 0.8598 0.8657 1.2709 1.2733 4.3720 4.3753 5.6125 5.6458 6.3183 6.3520 6.3807 6.3879 k = 0.3750 0.2165 0.6124 ( 4103 PWs) bands (ev): -22.1555 -22.1555 -20.8505 -20.8505 -16.2780 -16.2699 -16.0018 -15.9917 -15.9871 -15.9861 -9.9990 -9.9987 -6.8850 -6.8662 -6.0511 -6.0431 -6.0243 -6.0225 -5.6482 -5.6410 -4.7951 -4.7765 -4.7310 -4.7154 -0.7811 -0.7801 -0.4753 -0.4690 -0.2555 -0.2521 -0.0364 -0.0341 0.1471 0.1478 0.8335 0.8389 0.8598 0.8657 1.2709 1.2733 4.3720 4.3753 5.6125 5.6458 6.3183 6.3520 6.3807 6.3879 k = 0.3665 0.2116 0.5985 ( 4119 PWs) bands (ev): -22.1555 -22.1555 -20.8511 -20.8511 -16.2763 -16.2679 -16.0017 -15.9911 -15.9869 -15.9858 -10.0057 -10.0054 -6.8852 -6.8659 -6.0512 -6.0439 -6.0248 -6.0227 -5.6386 -5.6318 -4.7999 -4.7819 -4.7335 -4.7163 -0.7895 -0.7886 -0.4554 -0.4488 -0.2615 -0.2581 -0.0269 -0.0244 0.1555 0.1562 0.8307 0.8335 0.8455 0.8479 1.2807 1.2831 4.3569 4.3600 5.6334 5.6686 6.3052 6.3414 6.3689 6.3768 k = 0.3580 0.2067 0.5845 ( 4123 PWs) bands (ev): -22.1555 -22.1555 -20.8517 -20.8516 -16.2742 -16.2655 -16.0016 -15.9905 -15.9868 -15.9854 -10.0134 -10.0131 -6.8854 -6.8656 -6.0512 -6.0447 -6.0252 -6.0228 -5.6282 -5.6221 -4.8050 -4.7877 -4.7360 -4.7174 -0.7967 -0.7959 -0.4348 -0.4281 -0.2677 -0.2643 -0.0193 -0.0166 0.1636 0.1643 0.8066 0.8120 0.8505 0.8555 1.2907 1.2931 4.3397 4.3425 5.6537 5.6907 6.2920 6.3308 6.3565 6.3650 k = 0.3494 0.2017 0.5706 ( 4119 PWs) bands (ev): -22.1555 -22.1555 -20.8523 -20.8522 -16.2717 -16.2629 -16.0014 -15.9899 -15.9866 -15.9851 -10.0220 -10.0217 -6.8855 -6.8654 -6.0512 -6.0454 -6.0254 -6.0228 -5.6171 -5.6117 -4.8103 -4.7936 -4.7387 -4.7189 -0.8026 -0.8020 -0.4138 -0.4070 -0.2739 -0.2707 -0.0140 -0.0111 0.1714 0.1720 0.7851 0.7909 0.8594 0.8649 1.3008 1.3032 4.3204 4.3230 5.6730 5.7118 6.2787 6.3200 6.3433 6.3526 k = 0.3409 0.1968 0.5567 ( 4113 PWs) bands (ev): -22.1556 -22.1556 -20.8529 -20.8529 -16.2689 -16.2598 -16.0013 -15.9893 -15.9864 -15.9847 -10.0317 -10.0314 -6.8857 -6.8654 -6.0511 -6.0461 -6.0254 -6.0227 -5.6052 -5.6006 -4.8159 -4.7999 -4.7414 -4.7206 -0.8071 -0.8067 -0.3925 -0.3855 -0.2803 -0.2772 -0.0113 -0.0082 0.1788 0.1792 0.7673 0.7732 0.8698 0.8754 1.3111 1.3135 4.2989 4.3012 5.6910 5.7314 6.2654 6.3091 6.3293 6.3395 k = 0.3324 0.1919 0.5428 ( 4105 PWs) bands (ev): -22.1556 -22.1556 -20.8536 -20.8536 -16.2656 -16.2564 -16.0011 -15.9888 -15.9863 -15.9843 -10.0425 -10.0422 -6.8857 -6.8654 -6.0511 -6.0469 -6.0253 -6.0227 -5.5925 -5.5888 -4.8217 -4.8063 -4.7444 -4.7227 -0.8101 -0.8098 -0.3710 -0.3639 -0.2867 -0.2838 -0.0114 -0.0081 0.1857 0.1861 0.7537 0.7595 0.8814 0.8872 1.3215 1.3239 4.2754 4.2774 5.7076 5.7493 6.2521 6.2983 6.3146 6.3257 k = 0.3239 0.1870 0.5289 ( 4117 PWs) bands (ev): -22.1558 -22.1558 -20.8543 -20.8543 -16.2619 -16.2526 -16.0009 -15.9882 -15.9861 -15.9839 -10.0544 -10.0541 -6.8858 -6.8655 -6.0511 -6.0476 -6.0251 -6.0226 -5.5790 -5.5763 -4.8277 -4.8129 -4.7475 -4.7252 -0.8113 -0.8113 -0.3496 -0.3423 -0.2931 -0.2906 -0.0143 -0.0107 0.1921 0.1925 0.7445 0.7503 0.8943 0.9002 1.3319 1.3343 4.2497 4.2514 5.7223 5.7652 6.2389 6.2874 6.2991 6.3113 k = 0.3153 0.1821 0.5149 ( 4113 PWs) bands (ev): -22.1559 -22.1559 -20.8551 -20.8551 -16.2578 -16.2483 -16.0006 -15.9876 -15.9859 -15.9835 -10.0675 -10.0671 -6.8859 -6.8657 -6.0511 -6.0482 -6.0247 -6.0225 -5.5646 -5.5630 -4.8339 -4.8197 -4.7508 -4.7281 -0.8109 -0.8107 -0.3290 -0.3210 -0.2991 -0.2976 -0.0199 -0.0161 0.1981 0.1984 0.7399 0.7456 0.9084 0.9144 1.3423 1.3447 4.2220 4.2235 5.7352 5.7789 6.2258 6.2765 6.2830 6.2963 k = 0.3068 0.1771 0.5010 ( 4115 PWs) bands (ev): -22.1561 -22.1561 -20.8559 -20.8559 -16.2531 -16.2436 -16.0003 -15.9871 -15.9857 -15.9831 -10.0817 -10.0813 -6.8859 -6.8659 -6.0512 -6.0488 -6.0243 -6.0225 -5.5494 -5.5488 -4.8402 -4.8266 -4.7543 -4.7315 -0.8086 -0.8082 -0.3146 -0.3053 -0.2997 -0.2997 -0.0280 -0.0238 0.2036 0.2038 0.7399 0.7455 0.9237 0.9297 1.3527 1.3550 4.1923 4.1935 5.7460 5.7903 6.2127 6.2642 6.2674 6.2807 k = 0.2983 0.1722 0.4871 ( 4105 PWs) bands (ev): -22.1563 -22.1563 -20.8567 -20.8567 -16.2480 -16.2385 -16.0000 -15.9866 -15.9854 -15.9826 -10.0971 -10.0966 -6.8859 -6.8663 -6.0513 -6.0494 -6.0239 -6.0225 -5.5339 -5.5334 -4.8467 -4.8335 -4.7582 -4.7354 -0.8043 -0.8036 -0.3173 -0.3124 -0.2840 -0.2800 -0.0379 -0.0334 0.2086 0.2088 0.7444 0.7498 0.9401 0.9462 1.3630 1.3654 4.1607 4.1616 5.7548 5.7992 6.1996 6.2473 6.2555 6.2648 k = 0.2898 0.1673 0.4732 ( 4101 PWs) bands (ev): -22.1566 -22.1566 -20.8576 -20.8576 -16.2424 -16.2329 -15.9997 -15.9862 -15.9851 -15.9822 -10.1136 -10.1132 -6.8860 -6.8668 -6.0515 -6.0500 -6.0234 -6.0226 -5.5181 -5.5166 -4.8532 -4.8405 -4.7623 -4.7397 -0.7977 -0.7969 -0.3240 -0.3199 -0.2657 -0.2615 -0.0491 -0.0441 0.2132 0.2133 0.7532 0.7584 0.9576 0.9637 1.3733 1.3756 4.1272 4.1279 5.7614 5.8057 6.1861 6.2288 6.2443 6.2486 k = 0.2812 0.1624 0.4593 ( 4101 PWs) bands (ev): -22.1569 -22.1569 -20.8585 -20.8585 -16.2364 -16.2269 -15.9993 -15.9858 -15.9847 -15.9818 -10.1313 -10.1308 -6.8860 -6.8673 -6.0517 -6.0504 -6.0231 -6.0228 -5.5015 -5.4991 -4.8598 -4.8476 -4.7668 -4.7446 -0.7890 -0.7879 -0.3314 -0.3277 -0.2490 -0.2451 -0.0602 -0.0547 0.2173 0.2174 0.7657 0.7707 0.9761 0.9822 1.3835 1.3857 4.0919 4.0923 5.7660 5.8097 6.1720 6.2094 6.2322 6.2328 k = 0.2727 0.1575 0.4454 ( 4113 PWs) bands (ev): -22.1572 -22.1572 -20.8595 -20.8595 -16.2299 -16.2204 -15.9989 -15.9856 -15.9842 -15.9813 -10.1500 -10.1496 -6.8860 -6.8679 -6.0520 -6.0509 -6.0231 -6.0228 -5.4841 -5.4808 -4.8664 -4.8546 -4.7716 -4.7499 -0.7779 -0.7766 -0.3392 -0.3358 -0.2353 -0.2321 -0.0700 -0.0638 0.2211 0.2211 0.7818 0.7866 0.9956 1.0016 1.3936 1.3958 4.0548 4.0550 5.7686 5.8114 6.1571 6.1893 6.2157 6.2209 k = 0.2642 0.1525 0.4314 ( 4117 PWs) bands (ev): -22.1576 -22.1576 -20.8605 -20.8605 -16.2228 -16.2134 -15.9985 -15.9854 -15.9836 -15.9809 -10.1699 -10.1694 -6.8861 -6.8687 -6.0522 -6.0513 -6.0235 -6.0226 -5.4660 -5.4618 -4.8730 -4.8616 -4.7767 -4.7558 -0.7644 -0.7629 -0.3473 -0.3440 -0.2264 -0.2239 -0.0763 -0.0696 0.2244 0.2244 0.8010 0.8055 1.0159 1.0219 1.4035 1.4056 4.0161 4.0161 5.7693 5.8110 6.1412 6.1685 6.1993 6.2084 k = 0.2557 0.1476 0.4175 ( 4121 PWs) bands (ev): -22.1580 -22.1580 -20.8615 -20.8615 -16.2154 -16.2060 -15.9980 -15.9851 -15.9831 -15.9805 -10.1907 -10.1902 -6.8861 -6.8695 -6.0525 -6.0517 -6.0240 -6.0227 -5.4471 -5.4423 -4.8796 -4.8686 -4.7822 -4.7621 -0.7484 -0.7468 -0.3556 -0.3524 -0.2238 -0.2219 -0.0774 -0.0702 0.2274 0.2274 0.8228 0.8272 1.0371 1.0430 1.4132 1.4153 3.9756 3.9757 5.7684 5.8085 6.1241 6.1470 6.1830 6.1950 k = 0.2472 0.1427 0.4036 ( 4121 PWs) bands (ev): -22.1585 -22.1585 -20.8625 -20.8625 -16.2074 -16.1982 -15.9975 -15.9849 -15.9825 -15.9800 -10.2124 -10.2120 -6.8861 -6.8703 -6.0528 -6.0520 -6.0246 -6.0229 -5.4276 -5.4221 -4.8862 -4.8754 -4.7881 -4.7689 -0.7299 -0.7281 -0.3641 -0.3611 -0.2281 -0.2266 -0.0725 -0.0652 0.2301 0.2302 0.8471 0.8512 1.0589 1.0648 1.4228 1.4248 3.9336 3.9338 5.7659 5.8044 6.1057 6.1249 6.1665 6.1808 k = 0.2386 0.1378 0.3897 ( 4113 PWs) bands (ev): -22.1590 -22.1590 -20.8636 -20.8635 -16.1991 -16.1900 -15.9970 -15.9847 -15.9820 -15.9796 -10.2351 -10.2346 -6.8862 -6.8712 -6.0530 -6.0523 -6.0254 -6.0233 -5.4076 -5.4015 -4.8926 -4.8822 -4.7943 -4.7761 -0.7088 -0.7069 -0.3727 -0.3699 -0.2380 -0.2366 -0.0625 -0.0555 0.2325 0.2326 0.8734 0.8772 1.0814 1.0872 1.4322 1.4341 3.8902 3.8906 5.7621 5.7988 6.0860 6.1023 6.1499 6.1654 k = 0.2301 0.1329 0.3758 ( 4113 PWs) bands (ev): -22.1595 -22.1595 -20.8646 -20.8646 -16.1903 -16.1814 -15.9965 -15.9845 -15.9814 -15.9792 -10.2585 -10.2580 -6.8863 -6.8722 -6.0532 -6.0526 -6.0263 -6.0239 -5.3870 -5.3806 -4.8990 -4.8889 -4.8008 -4.7838 -0.6852 -0.6832 -0.3816 -0.3789 -0.2519 -0.2504 -0.0491 -0.0425 0.2347 0.2347 0.9014 0.9050 1.1045 1.1102 1.4413 1.4432 3.8455 3.8459 5.7571 5.7918 6.0653 6.0791 6.1327 6.1489 k = 0.2216 0.1279 0.3619 ( 4119 PWs) bands (ev): -22.1601 -22.1601 -20.8657 -20.8657 -16.1812 -16.1724 -15.9959 -15.9843 -15.9808 -15.9787 -10.2826 -10.2821 -6.8864 -6.8732 -6.0535 -6.0528 -6.0273 -6.0247 -5.3660 -5.3593 -4.9052 -4.8954 -4.8077 -4.7918 -0.6590 -0.6569 -0.3906 -0.3880 -0.2680 -0.2665 -0.0336 -0.0275 0.2366 0.2367 0.9309 0.9343 1.1280 1.1335 1.4503 1.4521 3.7995 3.8000 5.7510 5.7838 6.0436 6.0555 6.1148 6.1312 k = 0.2131 0.1230 0.3479 ( 4103 PWs) bands (ev): -22.1607 -22.1607 -20.8668 -20.8668 -16.1717 -16.1631 -15.9953 -15.9840 -15.9803 -15.9783 -10.3072 -10.3068 -6.8865 -6.8743 -6.0537 -6.0530 -6.0284 -6.0257 -5.3448 -5.3378 -4.9113 -4.9018 -4.8148 -4.8001 -0.6303 -0.6282 -0.3997 -0.3972 -0.2855 -0.2840 -0.0170 -0.0114 0.2383 0.2384 0.9616 0.9648 1.1518 1.1573 1.4590 1.4607 3.7524 3.7530 5.7441 5.7749 6.0212 6.0315 6.0961 6.1121 k = 0.2045 0.1181 0.3340 ( 4097 PWs) bands (ev): -22.1614 -22.1614 -20.8679 -20.8679 -16.1620 -16.1536 -15.9947 -15.9838 -15.9797 -15.9779 -10.3324 -10.3320 -6.8866 -6.8754 -6.0539 -6.0533 -6.0296 -6.0268 -5.3233 -5.3163 -4.9173 -4.9081 -4.8222 -4.8088 -0.5992 -0.5971 -0.4089 -0.4065 -0.3036 -0.3020 0.0001 0.0052 0.2399 0.2400 0.9933 0.9963 1.1760 1.1813 1.4674 1.4691 3.7043 3.7049 5.7365 5.7654 5.9981 6.0072 6.0763 6.0918 k = 0.1960 0.1132 0.3201 ( 4097 PWs) bands (ev): -22.1621 -22.1621 -20.8690 -20.8690 -16.1519 -16.1437 -15.9940 -15.9836 -15.9792 -15.9775 -10.3579 -10.3575 -6.8868 -6.8765 -6.0541 -6.0534 -6.0309 -6.0282 -5.3017 -5.2947 -4.9230 -4.9141 -4.8298 -4.8176 -0.5657 -0.5636 -0.4182 -0.4160 -0.3218 -0.3202 0.0173 0.0220 0.2413 0.2414 1.0258 1.0285 1.2002 1.2054 1.4756 1.4772 3.6553 3.6558 5.7283 5.7553 5.9746 5.9827 6.0555 6.0702 k = 0.1875 0.1083 0.3062 ( 4111 PWs) bands (ev): -22.1628 -22.1628 -20.8701 -20.8701 -16.1417 -16.1337 -15.9934 -15.9833 -15.9787 -15.9771 -10.3837 -10.3833 -6.8869 -6.8776 -6.0542 -6.0536 -6.0322 -6.0296 -5.2802 -5.2733 -4.9286 -4.9200 -4.8376 -4.8266 -0.5300 -0.5279 -0.4276 -0.4254 -0.3400 -0.3384 0.0344 0.0386 0.2425 0.2426 1.0589 1.0614 1.2246 1.2296 1.4835 1.4850 3.6054 3.6059 5.7197 5.7448 5.9507 5.9580 6.0336 6.0473 k = 0.1790 0.1033 0.2923 ( 4111 PWs) bands (ev): -22.1635 -22.1635 -20.8712 -20.8711 -16.1312 -16.1235 -15.9927 -15.9831 -15.9782 -15.9767 -10.4096 -10.4092 -6.8871 -6.8787 -6.0544 -6.0538 -6.0337 -6.0312 -5.2588 -5.2521 -4.9339 -4.9256 -4.8454 -4.8357 -0.4922 -0.4901 -0.4369 -0.4348 -0.3577 -0.3562 0.0513 0.0550 0.2436 0.2437 1.0923 1.0946 1.2489 1.2538 1.4911 1.4926 3.5549 3.5554 5.7108 5.7341 5.9267 5.9333 6.0107 6.0234 k = 0.1705 0.0984 0.2784 ( 4103 PWs) bands (ev): -22.1642 -22.1642 -20.8722 -20.8722 -16.1207 -16.1132 -15.9921 -15.9828 -15.9776 -15.9763 -10.4355 -10.4352 -6.8873 -6.8798 -6.0546 -6.0540 -6.0351 -6.0328 -5.2377 -5.2312 -4.9390 -4.9311 -4.8533 -4.8448 -0.4525 -0.4507 -0.4462 -0.4442 -0.3749 -0.3734 0.0678 0.0711 0.2447 0.2448 1.1260 1.1280 1.2731 1.2778 1.4984 1.4998 3.5038 3.5042 5.7017 5.7232 5.9026 5.9086 5.9869 5.9985 k = 0.1619 0.0935 0.2644 ( 4099 PWs) bands (ev): -22.1650 -22.1650 -20.8733 -20.8733 -16.1101 -16.1029 -15.9914 -15.9826 -15.9771 -15.9760 -10.4612 -10.4609 -6.8876 -6.8809 -6.0547 -6.0542 -6.0367 -6.0346 -5.2170 -5.2107 -4.9439 -4.9362 -4.8612 -4.8539 -0.4554 -0.4535 -0.4119 -0.4111 -0.3897 -0.3893 0.0838 0.0867 0.2456 0.2457 1.1596 1.1614 1.2971 1.3016 1.5054 1.5067 3.4523 3.4527 5.6924 5.7123 5.8786 5.8842 5.9622 5.9727 k = 0.1534 0.0886 0.2505 ( 4103 PWs) bands (ev): -22.1657 -22.1657 -20.8743 -20.8743 -16.0995 -16.0926 -15.9907 -15.9823 -15.9767 -15.9756 -10.4867 -10.4864 -6.8878 -6.8820 -6.0549 -6.0543 -6.0382 -6.0363 -5.1968 -5.1909 -4.9485 -4.9412 -4.8691 -4.8628 -0.4645 -0.4627 -0.4098 -0.4079 -0.3665 -0.3643 0.0993 0.1017 0.2465 0.2466 1.1931 1.1947 1.3207 1.3251 1.5121 1.5134 3.4006 3.4009 5.6830 5.7014 5.8548 5.8600 5.9369 5.9463 k = 0.1449 0.0837 0.2366 ( 4091 PWs) bands (ev): -22.1665 -22.1665 -20.8753 -20.8753 -16.0890 -16.0824 -15.9900 -15.9821 -15.9762 -15.9753 -10.5118 -10.5116 -6.8881 -6.8831 -6.0550 -6.0545 -6.0398 -6.0381 -5.1772 -5.1717 -4.9527 -4.9458 -4.8768 -4.8715 -0.4734 -0.4717 -0.4248 -0.4231 -0.3225 -0.3206 0.1142 0.1162 0.2473 0.2474 1.2263 1.2276 1.3439 1.3481 1.5185 1.5197 3.3488 3.3491 5.6737 5.6905 5.8313 5.8362 5.9111 5.9194 k = 0.1364 0.0787 0.2227 ( 4091 PWs) bands (ev): -22.1672 -22.1672 -20.8763 -20.8763 -16.0786 -16.0723 -15.9893 -15.9818 -15.9757 -15.9749 -10.5363 -10.5361 -6.8884 -6.8841 -6.0552 -6.0547 -6.0414 -6.0399 -5.1584 -5.1533 -4.9567 -4.9502 -4.8843 -4.8799 -0.4821 -0.4805 -0.4395 -0.4379 -0.2772 -0.2754 0.1284 0.1301 0.2480 0.2481 1.2590 1.2601 1.3665 1.3705 1.5246 1.5257 3.2972 3.2973 5.6644 5.6798 5.8083 5.8130 5.8850 5.8922 k = 0.1278 0.0738 0.2088 ( 4081 PWs) bands (ev): -22.1679 -22.1679 -20.8772 -20.8772 -16.0684 -16.0624 -15.9885 -15.9816 -15.9753 -15.9746 -10.5602 -10.5600 -6.8887 -6.8851 -6.0553 -6.0549 -6.0429 -6.0417 -5.1405 -5.1358 -4.9602 -4.9541 -4.8916 -4.8880 -0.4905 -0.4891 -0.4536 -0.4521 -0.2311 -0.2295 0.1419 0.1434 0.2488 0.2489 1.2909 1.2918 1.3885 1.3923 1.5303 1.5314 3.2459 3.2460 5.6552 5.6693 5.7860 5.7904 5.8589 5.8651 k = 0.1193 0.0689 0.1948 ( 4081 PWs) bands (ev): -22.1686 -22.1686 -20.8781 -20.8781 -16.0584 -16.0528 -15.9878 -15.9814 -15.9749 -15.9743 -10.5833 -10.5831 -6.8890 -6.8860 -6.0554 -6.0551 -6.0444 -6.0434 -5.1237 -5.1195 -4.9632 -4.9577 -4.8985 -4.8957 -0.4987 -0.4974 -0.4669 -0.4655 -0.1846 -0.1833 0.1547 0.1559 0.2495 0.2496 1.3220 1.3227 1.4097 1.4133 1.5357 1.5367 3.1951 3.1952 5.6462 5.6589 5.7645 5.7686 5.8329 5.8382 k = 0.1108 0.0640 0.1809 ( 4091 PWs) bands (ev): -22.1693 -22.1693 -20.8790 -20.8790 -16.0489 -16.0435 -15.9871 -15.9811 -15.9745 -15.9740 -10.6054 -10.6053 -6.8893 -6.8869 -6.0556 -6.0552 -6.0459 -6.0451 -5.1082 -5.1044 -4.9657 -4.9607 -4.9051 -4.9029 -0.5065 -0.5053 -0.4794 -0.4781 -0.1382 -0.1371 0.1667 0.1676 0.2502 0.2503 1.3520 1.3525 1.4300 1.4334 1.5408 1.5417 3.1452 3.1453 5.6373 5.6487 5.7439 5.7478 5.8075 5.8117 k = 0.1023 0.0590 0.1670 ( 4091 PWs) bands (ev): -22.1700 -22.1700 -20.8798 -20.8798 -16.0397 -16.0347 -15.9864 -15.9808 -15.9741 -15.9737 -10.6264 -10.6263 -6.8897 -6.8877 -6.0557 -6.0554 -6.0474 -6.0467 -5.0941 -5.0908 -4.9675 -4.9632 -4.9113 -4.9096 -0.5140 -0.5128 -0.4912 -0.4899 -0.0923 -0.0913 0.1779 0.1786 0.2510 0.2511 1.3808 1.3811 1.4494 1.4526 1.5456 1.5463 3.0965 3.0965 5.6286 5.6386 5.7245 5.7281 5.7827 5.7861 k = 0.0938 0.0541 0.1531 ( 4091 PWs) bands (ev): -22.1706 -22.1706 -20.8805 -20.8805 -16.0310 -16.0263 -15.9856 -15.9805 -15.9737 -15.9734 -10.6463 -10.6462 -6.8900 -6.8884 -6.0559 -6.0556 -6.0487 -6.0482 -5.0816 -5.0788 -4.9685 -4.9648 -4.9170 -4.9157 -0.5210 -0.5200 -0.5020 -0.5009 -0.0473 -0.0465 0.1883 0.1888 0.2518 0.2519 1.4082 1.4084 1.4677 1.4707 1.5500 1.5507 3.0492 3.0493 5.6200 5.6287 5.7065 5.7097 5.7589 5.7615 k = 0.0852 0.0492 0.1392 ( 4099 PWs) bands (ev): -22.1712 -22.1712 -20.8813 -20.8813 -16.0228 -16.0186 -15.9848 -15.9802 -15.9734 -15.9731 -10.6649 -10.6648 -6.8903 -6.8891 -6.0560 -6.0558 -6.0500 -6.0496 -5.0709 -5.0687 -4.9686 -4.9655 -4.9222 -4.9213 -0.5276 -0.5266 -0.5121 -0.5110 -0.0038 -0.0032 0.1978 0.1981 0.2527 0.2528 1.4340 1.4340 1.4848 1.4876 1.5540 1.5547 3.0038 3.0039 5.6115 5.6188 5.6900 5.6928 5.7363 5.7381 k = 0.0767 0.0443 0.1253 ( 4113 PWs) bands (ev): -22.1718 -22.1718 -20.8819 -20.8819 -16.0154 -16.0116 -15.9839 -15.9798 -15.9731 -15.9729 -10.6821 -10.6820 -6.8906 -6.8898 -6.0561 -6.0559 -6.0512 -6.0509 -5.0621 -5.0605 -4.9676 -4.9653 -4.9269 -4.9262 -0.5336 -0.5328 -0.5212 -0.5202 0.0378 0.0382 0.2064 0.2066 0.2537 0.2538 1.4579 1.4579 1.5007 1.5032 1.5578 1.5583 2.9607 2.9607 5.6030 5.6089 5.6752 5.6776 5.7153 5.7164 k = 0.0682 0.0394 0.1113 ( 4109 PWs) bands (ev): -22.1723 -22.1723 -20.8825 -20.8825 -16.0086 -16.0053 -15.9829 -15.9794 -15.9728 -15.9727 -10.6977 -10.6977 -6.8909 -6.8903 -6.0563 -6.0561 -6.0523 -6.0521 -5.0553 -5.0542 -4.9657 -4.9640 -4.9311 -4.9306 -0.5391 -0.5384 -0.5294 -0.5285 0.0767 0.0770 0.2142 0.2143 0.2548 0.2549 1.4797 1.4799 1.5153 1.5176 1.5613 1.5617 2.9202 2.9203 5.5947 5.5992 5.6623 5.6641 5.6959 5.6964 k = 0.0597 0.0344 0.0974 ( 4119 PWs) bands (ev): -22.1728 -22.1728 -20.8830 -20.8830 -16.0028 -16.0000 -15.9816 -15.9787 -15.9726 -15.9725 -10.7118 -10.7118 -6.8912 -6.8908 -6.0564 -6.0562 -6.0533 -6.0532 -5.0504 -5.0497 -4.9630 -4.9618 -4.9348 -4.9344 -0.5441 -0.5434 -0.5367 -0.5359 0.1124 0.1125 0.2212 0.2212 0.2561 0.2562 1.4994 1.4996 1.5285 1.5305 1.5645 1.5648 2.8829 2.8830 5.5863 5.5896 5.6513 5.6525 5.6784 5.6785 k = 0.0511 0.0295 0.0835 ( 4113 PWs) bands (ev): -22.1732 -22.1732 -20.8835 -20.8835 -15.9978 -15.9957 -15.9801 -15.9779 -15.9724 -15.9723 -10.7242 -10.7241 -6.8915 -6.8912 -6.0565 -6.0564 -6.0542 -6.0541 -5.0471 -5.0466 -4.9597 -4.9590 -4.9379 -4.9377 -0.5484 -0.5479 -0.5430 -0.5424 0.1441 0.1441 0.2276 0.2276 0.2576 0.2576 1.5166 1.5168 1.5403 1.5421 1.5674 1.5676 2.8493 2.8493 5.5783 5.5804 5.6422 5.6429 5.6627 5.6630 k = 0.0426 0.0246 0.0696 ( 4109 PWs) bands (ev): -22.1735 -22.1735 -20.8839 -20.8839 -15.9940 -15.9926 -15.9782 -15.9768 -15.9722 -15.9721 -10.7348 -10.7347 -6.8917 -6.8916 -6.0566 -6.0565 -6.0550 -6.0549 -5.0450 -5.0447 -4.9563 -4.9559 -4.9406 -4.9404 -0.5521 -0.5517 -0.5484 -0.5478 0.1708 0.1708 0.2339 0.2339 0.2591 0.2591 1.5309 1.5311 1.5508 1.5523 1.5701 1.5702 2.8197 2.8197 5.5707 5.5720 5.6348 5.6350 5.6493 5.6497 k = 0.0341 0.0197 0.0557 ( 4089 PWs) bands (ev): -22.1738 -22.1738 -20.8842 -20.8842 -15.9912 -15.9904 -15.9763 -15.9755 -15.9720 -15.9720 -10.7435 -10.7435 -6.8919 -6.8919 -6.0566 -6.0566 -6.0556 -6.0556 -5.0438 -5.0437 -4.9531 -4.9528 -4.9427 -4.9425 -0.5552 -0.5548 -0.5528 -0.5524 0.1915 0.1916 0.2407 0.2408 0.2606 0.2606 1.5422 1.5424 1.5599 1.5611 1.5727 1.5727 2.7947 2.7948 5.5639 5.5646 5.6289 5.6290 5.6383 5.6388 k = 0.0256 0.0148 0.0418 ( 4077 PWs) bands (ev): -22.1740 -22.1740 -20.8844 -20.8844 -15.9894 -15.9890 -15.9744 -15.9741 -15.9719 -15.9719 -10.7504 -10.7504 -6.8921 -6.8921 -6.0567 -6.0566 -6.0561 -6.0561 -5.0431 -5.0431 -4.9503 -4.9502 -4.9443 -4.9442 -0.5576 -0.5573 -0.5562 -0.5559 0.2055 0.2056 0.2486 0.2486 0.2619 0.2620 1.5504 1.5504 1.5676 1.5685 1.5749 1.5750 2.7748 2.7748 5.5582 5.5585 5.6244 5.6246 5.6297 5.6302 k = 0.0170 0.0098 0.0278 ( 4091 PWs) bands (ev): -22.1742 -22.1742 -20.8846 -20.8846 -15.9883 -15.9882 -15.9729 -15.9729 -15.9718 -15.9718 -10.7553 -10.7553 -6.8922 -6.8922 -6.0567 -6.0567 -6.0565 -6.0565 -5.0429 -5.0428 -4.9482 -4.9481 -4.9455 -4.9454 -0.5593 -0.5591 -0.5587 -0.5585 0.2136 0.2136 0.2563 0.2563 0.2630 0.2630 1.5556 1.5556 1.5736 1.5741 1.5769 1.5770 2.7602 2.7602 5.5539 5.5540 5.6213 5.6214 5.6237 5.6240 k = 0.0085 0.0049 0.0139 ( 4111 PWs) bands (ev): -22.1743 -22.1743 -20.8848 -20.8848 -15.9877 -15.9877 -15.9720 -15.9720 -15.9718 -15.9718 -10.7583 -10.7583 -6.8923 -6.8923 -6.0568 -6.0567 -6.0567 -6.0567 -5.0427 -5.0427 -4.9468 -4.9468 -4.9462 -4.9461 -0.5603 -0.5602 -0.5601 -0.5600 0.2175 0.2175 0.2619 0.2619 0.2637 0.2637 1.5584 1.5584 1.5774 1.5776 1.5782 1.5783 2.7513 2.7513 5.5512 5.5512 5.6195 5.6196 5.6200 5.6202 k = 0.0000 0.0000 0.0000 ( 4111 PWs) bands (ev): -22.1743 -22.1743 -20.8848 -20.8848 -15.9875 -15.9875 -15.9718 -15.9718 -15.9717 -15.9717 -10.7593 -10.7593 -6.8924 -6.8924 -6.0568 -6.0568 -6.0568 -6.0568 -5.0427 -5.0427 -4.9464 -4.9464 -4.9464 -4.9464 -0.5606 -0.5606 -0.5606 -0.5606 0.2186 0.2186 0.2639 0.2639 0.2639 0.2639 1.5593 1.5593 1.5787 1.5787 1.5788 1.5788 2.7484 2.7484 5.5503 5.5503 5.6189 5.6189 5.6189 5.6189 k = 0.0000 0.0000 0.0000 ( 4111 PWs) bands (ev): -22.1743 -22.1743 -20.8848 -20.8848 -15.9875 -15.9875 -15.9718 -15.9718 -15.9717 -15.9717 -10.7593 -10.7593 -6.8924 -6.8924 -6.0568 -6.0568 -6.0568 -6.0568 -5.0427 -5.0427 -4.9464 -4.9464 -4.9464 -4.9464 -0.5606 -0.5606 -0.5606 -0.5606 0.2186 0.2186 0.2639 0.2639 0.2639 0.2639 1.5593 1.5593 1.5787 1.5787 1.5788 1.5788 2.7484 2.7484 5.5503 5.5503 5.6189 5.6189 5.6189 5.6189 k = 0.0139 0.0080 0.0057 ( 4111 PWs) bands (ev): -22.1743 -22.1743 -20.8848 -20.8848 -15.9877 -15.9877 -15.9721 -15.9721 -15.9717 -15.9717 -10.7583 -10.7583 -6.8923 -6.8923 -6.0568 -6.0567 -6.0567 -6.0567 -5.0427 -5.0427 -4.9468 -4.9468 -4.9462 -4.9462 -0.5602 -0.5602 -0.5602 -0.5601 0.2175 0.2175 0.2619 0.2619 0.2638 0.2638 1.5584 1.5584 1.5773 1.5776 1.5783 1.5783 2.7513 2.7513 5.5512 5.5512 5.6196 5.6196 5.6199 5.6202 k = 0.0278 0.0160 0.0113 ( 4087 PWs) bands (ev): -22.1742 -22.1742 -20.8846 -20.8846 -15.9882 -15.9882 -15.9729 -15.9729 -15.9718 -15.9718 -10.7553 -10.7553 -6.8922 -6.8922 -6.0568 -6.0567 -6.0565 -6.0565 -5.0428 -5.0428 -4.9480 -4.9480 -4.9457 -4.9456 -0.5590 -0.5589 -0.5589 -0.5587 0.2135 0.2135 0.2562 0.2562 0.2633 0.2633 1.5555 1.5555 1.5732 1.5738 1.5773 1.5773 2.7602 2.7602 5.5540 5.5540 5.6217 5.6217 5.6232 5.6237 k = 0.0417 0.0241 0.0170 ( 4087 PWs) bands (ev): -22.1740 -22.1740 -20.8845 -20.8845 -15.9892 -15.9892 -15.9743 -15.9743 -15.9718 -15.9718 -10.7504 -10.7504 -6.8921 -6.8921 -6.0567 -6.0567 -6.0561 -6.0561 -5.0431 -5.0431 -4.9498 -4.9498 -4.9448 -4.9447 -0.5569 -0.5569 -0.5569 -0.5564 0.2051 0.2051 0.2487 0.2487 0.2624 0.2624 1.5503 1.5503 1.5666 1.5675 1.5762 1.5762 2.7746 2.7746 5.5585 5.5585 5.6253 5.6253 5.6286 5.6293 k = 0.0556 0.0321 0.0227 ( 4108 PWs) bands (ev): -22.1738 -22.1738 -20.8842 -20.8842 -15.9909 -15.9909 -15.9759 -15.9759 -15.9719 -15.9719 -10.7436 -10.7436 -6.8919 -6.8919 -6.0567 -6.0566 -6.0556 -6.0556 -5.0435 -5.0435 -4.9523 -4.9523 -4.9435 -4.9434 -0.5540 -0.5540 -0.5539 -0.5532 0.1901 0.1901 0.2419 0.2419 0.2612 0.2612 1.5423 1.5423 1.5575 1.5586 1.5752 1.5752 2.7944 2.7944 5.5646 5.5646 5.6303 5.6303 5.6362 5.6371 k = 0.0694 0.0401 0.0284 ( 4117 PWs) bands (ev): -22.1735 -22.1735 -20.8839 -20.8839 -15.9934 -15.9934 -15.9775 -15.9775 -15.9720 -15.9720 -10.7349 -10.7349 -6.8917 -6.8917 -6.0566 -6.0565 -6.0549 -6.0549 -5.0444 -5.0444 -4.9552 -4.9552 -4.9419 -4.9417 -0.5504 -0.5504 -0.5501 -0.5492 0.1681 0.1681 0.2366 0.2366 0.2596 0.2597 1.5317 1.5317 1.5460 1.5474 1.5746 1.5746 2.8191 2.8191 5.5722 5.5722 5.6369 5.6369 5.6458 5.6470 k = 0.0833 0.0481 0.0340 ( 4117 PWs) bands (ev): -22.1732 -22.1732 -20.8835 -20.8835 -15.9969 -15.9969 -15.9789 -15.9789 -15.9722 -15.9722 -10.7244 -10.7244 -6.8914 -6.8914 -6.0565 -6.0564 -6.0542 -6.0542 -5.0458 -5.0458 -4.9583 -4.9583 -4.9399 -4.9397 -0.5459 -0.5459 -0.5454 -0.5444 0.1399 0.1399 0.2325 0.2325 0.2577 0.2578 1.5186 1.5186 1.5322 1.5339 1.5742 1.5742 2.8482 2.8482 5.5811 5.5811 5.6452 5.6452 5.6574 5.6587 k = 0.0972 0.0561 0.0397 ( 4105 PWs) bands (ev): -22.1728 -22.1728 -20.8830 -20.8830 -16.0016 -16.0016 -15.9800 -15.9800 -15.9724 -15.9724 -10.7121 -10.7121 -6.8910 -6.8910 -6.0565 -6.0563 -6.0532 -6.0532 -5.0481 -5.0481 -4.9613 -4.9613 -4.9376 -4.9373 -0.5407 -0.5407 -0.5398 -0.5387 0.1066 0.1066 0.2288 0.2289 0.2554 0.2555 1.5032 1.5032 1.5163 1.5182 1.5740 1.5740 2.8813 2.8813 5.5911 5.5911 5.6552 5.6552 5.6708 5.6724 k = 0.1111 0.0642 0.0454 ( 4104 PWs) bands (ev): -22.1723 -22.1723 -20.8825 -20.8825 -16.0072 -16.0072 -15.9808 -15.9808 -15.9725 -15.9725 -10.6982 -10.6982 -6.8906 -6.8906 -6.0564 -6.0562 -6.0522 -6.0522 -5.0516 -5.0516 -4.9639 -4.9639 -4.9349 -4.9347 -0.5346 -0.5346 -0.5335 -0.5322 0.0694 0.0694 0.2253 0.2253 0.2527 0.2527 1.4857 1.4857 1.4984 1.5005 1.5739 1.5739 2.9176 2.9176 5.6019 5.6019 5.6670 5.6670 5.6859 5.6877 k = 0.1250 0.0722 0.0510 ( 4110 PWs) bands (ev): -22.1718 -22.1718 -20.8820 -20.8820 -16.0137 -16.0137 -15.9815 -15.9815 -15.9728 -15.9728 -10.6828 -10.6828 -6.8902 -6.8902 -6.0563 -6.0561 -6.0511 -6.0511 -5.0565 -5.0565 -4.9658 -4.9658 -4.9320 -4.9317 -0.5279 -0.5279 -0.5263 -0.5248 0.0288 0.0288 0.2217 0.2217 0.2496 0.2496 1.4663 1.4663 1.4787 1.4810 1.5739 1.5739 2.9567 2.9567 5.6134 5.6134 5.6805 5.6805 5.7025 5.7045 k = 0.1389 0.0802 0.0567 ( 4101 PWs) bands (ev): -22.1712 -22.1712 -20.8813 -20.8813 -16.0210 -16.0210 -15.9821 -15.9821 -15.9730 -15.9730 -10.6659 -10.6659 -6.8897 -6.8897 -6.0562 -6.0560 -6.0498 -6.0498 -5.0629 -5.0629 -4.9668 -4.9668 -4.9287 -4.9284 -0.5203 -0.5203 -0.5183 -0.5167 -0.0143 -0.0143 0.2178 0.2178 0.2460 0.2460 1.4453 1.4453 1.4573 1.4599 1.5740 1.5740 2.9979 2.9979 5.6255 5.6255 5.6958 5.6958 5.7205 5.7226 k = 0.1528 0.0882 0.0624 ( 4101 PWs) bands (ev): -22.1706 -22.1706 -20.8807 -20.8807 -16.0289 -16.0289 -15.9826 -15.9826 -15.9732 -15.9732 -10.6477 -10.6477 -6.8892 -6.8892 -6.0561 -6.0559 -6.0484 -6.0484 -5.0710 -5.0710 -4.9667 -4.9667 -4.9252 -4.9248 -0.5121 -0.5121 -0.5096 -0.5078 -0.0595 -0.0595 0.2135 0.2135 0.2420 0.2420 1.4228 1.4228 1.4346 1.4373 1.5741 1.5741 3.0409 3.0409 5.6381 5.6381 5.7126 5.7126 5.7398 5.7420 k = 0.1667 0.0962 0.0680 ( 4101 PWs) bands (ev): -22.1700 -22.1700 -20.8799 -20.8799 -16.0373 -16.0373 -15.9830 -15.9830 -15.9735 -15.9735 -10.6283 -10.6283 -6.8887 -6.8887 -6.0561 -6.0559 -6.0470 -6.0470 -5.0806 -5.0806 -4.9657 -4.9657 -4.9214 -4.9210 -0.5031 -0.5031 -0.5001 -0.4982 -0.1062 -0.1062 0.2089 0.2089 0.2375 0.2375 1.3990 1.3990 1.4106 1.4135 1.5742 1.5742 3.0849 3.0849 5.6512 5.6512 5.7308 5.7309 5.7600 5.7624 k = 0.1806 0.1042 0.0737 ( 4095 PWs) bands (ev): -22.1693 -22.1693 -20.8792 -20.8792 -16.0462 -16.0462 -15.9834 -15.9834 -15.9738 -15.9737 -10.6079 -10.6079 -6.8881 -6.8881 -6.0560 -6.0558 -6.0455 -6.0455 -5.0917 -5.0917 -4.9638 -4.9638 -4.9173 -4.9169 -0.4934 -0.4934 -0.4899 -0.4878 -0.1539 -0.1539 0.2038 0.2038 0.2325 0.2326 1.3743 1.3743 1.3857 1.3887 1.5744 1.5744 3.1297 3.1297 5.6647 5.6647 5.7503 5.7503 5.7811 5.7836 k = 0.1944 0.1123 0.0794 ( 4083 PWs) bands (ev): -22.1686 -22.1686 -20.8784 -20.8784 -16.0554 -16.0554 -15.9838 -15.9838 -15.9740 -15.9740 -10.5865 -10.5865 -6.8875 -6.8875 -6.0560 -6.0557 -6.0439 -6.0439 -5.1040 -5.1040 -4.9611 -4.9611 -4.9131 -4.9126 -0.4831 -0.4831 -0.4790 -0.4767 -0.2022 -0.2022 0.1982 0.1982 0.2269 0.2270 1.3487 1.3487 1.3600 1.3631 1.5746 1.5746 3.1748 3.1748 5.6786 5.6786 5.7707 5.7707 5.8029 5.8054 k = 0.2083 0.1203 0.0851 ( 4089 PWs) bands (ev): -22.1679 -22.1679 -20.8776 -20.8776 -16.0649 -16.0649 -15.9842 -15.9842 -15.9743 -15.9743 -10.5644 -10.5644 -6.8869 -6.8869 -6.0559 -6.0557 -6.0423 -6.0423 -5.1173 -5.1173 -4.9578 -4.9578 -4.9086 -4.9082 -0.4721 -0.4721 -0.4674 -0.4650 -0.2506 -0.2506 0.1921 0.1921 0.2208 0.2210 1.3226 1.3226 1.3337 1.3369 1.5748 1.5748 3.2196 3.2196 5.6929 5.6929 5.7918 5.7918 5.8251 5.8277 k = 0.2222 0.1283 0.0907 ( 4095 PWs) bands (ev): -22.1672 -22.1672 -20.8767 -20.8767 -16.0747 -16.0747 -15.9846 -15.9846 -15.9746 -15.9746 -10.5417 -10.5417 -6.8863 -6.8863 -6.0559 -6.0557 -6.0406 -6.0406 -5.1315 -5.1315 -4.9539 -4.9539 -4.9040 -4.9035 -0.4605 -0.4605 -0.4551 -0.4526 -0.2987 -0.2987 0.1855 0.1855 0.2140 0.2143 1.2961 1.2961 1.3071 1.3104 1.5750 1.5750 3.2640 3.2640 5.7076 5.7076 5.8134 5.8134 5.8477 5.8503 k = 0.2361 0.1363 0.0964 ( 4098 PWs) bands (ev): -22.1664 -22.1664 -20.8759 -20.8759 -16.0845 -16.0845 -15.9849 -15.9849 -15.9749 -15.9749 -10.5186 -10.5186 -6.8856 -6.8856 -6.0559 -6.0557 -6.0389 -6.0389 -5.1464 -5.1464 -4.9497 -4.9497 -4.8993 -4.8988 -0.4483 -0.4483 -0.4422 -0.4396 -0.3462 -0.3462 0.1782 0.1782 0.2067 0.2070 1.2695 1.2695 1.2804 1.2837 1.5753 1.5753 3.3076 3.3076 5.7227 5.7227 5.8353 5.8353 5.8703 5.8730 k = 0.2500 0.1443 0.1021 ( 4107 PWs) bands (ev): -22.1657 -22.1657 -20.8750 -20.8750 -16.0944 -16.0944 -15.9853 -15.9853 -15.9752 -15.9752 -10.4952 -10.4952 -6.8850 -6.8850 -6.0560 -6.0558 -6.0371 -6.0371 -5.1618 -5.1618 -4.9452 -4.9452 -4.8944 -4.8940 -0.4355 -0.4355 -0.4287 -0.4260 -0.3929 -0.3929 0.1704 0.1704 0.1987 0.1991 1.2429 1.2429 1.2538 1.2571 1.5755 1.5755 3.3501 3.3501 5.7380 5.7380 5.8572 5.8572 5.8929 5.8956 k = 0.2639 0.1524 0.1077 ( 4107 PWs) bands (ev): -22.1649 -22.1649 -20.8742 -20.8742 -16.1043 -16.1043 -15.9856 -15.9856 -15.9755 -15.9755 -10.4717 -10.4717 -6.8843 -6.8843 -6.0560 -6.0558 -6.0354 -6.0354 -5.1775 -5.1775 -4.9404 -4.9404 -4.8896 -4.8891 -0.4384 -0.4384 -0.4222 -0.4222 -0.4147 -0.4118 0.1619 0.1619 0.1900 0.1905 1.2167 1.2167 1.2275 1.2308 1.5757 1.5757 3.3912 3.3912 5.7536 5.7536 5.8790 5.8790 5.9153 5.9179 k = 0.2778 0.1604 0.1134 ( 4116 PWs) bands (ev): -22.1642 -22.1642 -20.8733 -20.8733 -16.1140 -16.1140 -15.9860 -15.9860 -15.9759 -15.9759 -10.4483 -10.4483 -6.8837 -6.8837 -6.0561 -6.0559 -6.0337 -6.0337 -5.1934 -5.1934 -4.9356 -4.9356 -4.8847 -4.8842 -0.4824 -0.4824 -0.4084 -0.4084 -0.4001 -0.3972 0.1528 0.1528 0.1806 0.1813 1.1909 1.1909 1.2017 1.2050 1.5759 1.5759 3.4308 3.4308 5.7692 5.7692 5.9006 5.9006 5.9373 5.9399 k = 0.2917 0.1684 0.1191 ( 4110 PWs) bands (ev): -22.1634 -22.1634 -20.8724 -20.8724 -16.1236 -16.1236 -15.9863 -15.9863 -15.9762 -15.9762 -10.4252 -10.4252 -6.8830 -6.8830 -6.0562 -6.0560 -6.0319 -6.0319 -5.2094 -5.2094 -4.9306 -4.9306 -4.8798 -4.8793 -0.5248 -0.5248 -0.3941 -0.3941 -0.3851 -0.3821 0.1431 0.1431 0.1706 0.1713 1.1659 1.1659 1.1766 1.1798 1.5762 1.5762 3.4686 3.4686 5.7848 5.7849 5.9216 5.9216 5.9588 5.9613 k = 0.3056 0.1764 0.1247 ( 4110 PWs) bands (ev): -22.1627 -22.1627 -20.8716 -20.8716 -16.1329 -16.1329 -15.9866 -15.9866 -15.9764 -15.9764 -10.4025 -10.4025 -6.8824 -6.8824 -6.0563 -6.0561 -6.0302 -6.0302 -5.2252 -5.2252 -4.9257 -4.9257 -4.8750 -4.8745 -0.5653 -0.5653 -0.3794 -0.3794 -0.3696 -0.3665 0.1327 0.1327 0.1598 0.1607 1.1417 1.1417 1.1524 1.1556 1.5764 1.5764 3.5045 3.5045 5.8004 5.8004 5.9420 5.9421 5.9795 5.9820 k = 0.3194 0.1844 0.1304 ( 4110 PWs) bands (ev): -22.1620 -22.1620 -20.8708 -20.8708 -16.1419 -16.1419 -15.9869 -15.9869 -15.9767 -15.9767 -10.3805 -10.3805 -6.8817 -6.8817 -6.0564 -6.0562 -6.0286 -6.0286 -5.2407 -5.2407 -4.9208 -4.9208 -4.8702 -4.8698 -0.6037 -0.6037 -0.3643 -0.3643 -0.3537 -0.3505 0.1216 0.1216 0.1484 0.1494 1.1185 1.1185 1.1293 1.1323 1.5766 1.5766 3.5383 3.5383 5.8157 5.8157 5.9617 5.9617 5.9995 6.0018 k = 0.3333 0.1925 0.1361 ( 4128 PWs) bands (ev): -22.1613 -22.1613 -20.8700 -20.8700 -16.1505 -16.1505 -15.9872 -15.9872 -15.9770 -15.9770 -10.3592 -10.3592 -6.8811 -6.8811 -6.0566 -6.0564 -6.0270 -6.0270 -5.2559 -5.2559 -4.9160 -4.9160 -4.8657 -4.8653 -0.6399 -0.6399 -0.3489 -0.3489 -0.3375 -0.3343 0.1100 0.1100 0.1363 0.1375 1.0965 1.0965 1.1074 1.1103 1.5768 1.5768 3.5699 3.5699 5.8306 5.8306 5.9804 5.9804 6.0185 6.0207 k = 0.3472 0.2005 0.1418 ( 4128 PWs) bands (ev): -22.1607 -22.1607 -20.8693 -20.8693 -16.1586 -16.1586 -15.9875 -15.9875 -15.9773 -15.9773 -10.3389 -10.3389 -6.8805 -6.8805 -6.0567 -6.0565 -6.0255 -6.0255 -5.2705 -5.2705 -4.9114 -4.9114 -4.8613 -4.8609 -0.6737 -0.6737 -0.3332 -0.3332 -0.3210 -0.3178 0.0977 0.0977 0.1236 0.1249 1.0759 1.0759 1.0868 1.0896 1.5771 1.5771 3.5993 3.5993 5.8450 5.8450 5.9981 5.9981 6.0364 6.0385 k = 0.3611 0.2085 0.1474 ( 4122 PWs) bands (ev): -22.1601 -22.1601 -20.8686 -20.8686 -16.1662 -16.1662 -15.9878 -15.9878 -15.9775 -15.9775 -10.3198 -10.3198 -6.8800 -6.8800 -6.0568 -6.0567 -6.0240 -6.0240 -5.2843 -5.2843 -4.9070 -4.9070 -4.8571 -4.8568 -0.7050 -0.7050 -0.3173 -0.3173 -0.3043 -0.3010 0.0850 0.0850 0.1104 0.1118 1.0567 1.0567 1.0677 1.0703 1.5773 1.5773 3.6262 3.6262 5.8587 5.8587 6.0147 6.0147 6.0532 6.0551 k = 0.3750 0.2165 0.1531 ( 4122 PWs) bands (ev): -22.1596 -22.1596 -20.8679 -20.8679 -16.1733 -16.1733 -15.9880 -15.9880 -15.9777 -15.9777 -10.3019 -10.3019 -6.8794 -6.8794 -6.0570 -6.0568 -6.0227 -6.0227 -5.2974 -5.2974 -4.9029 -4.9029 -4.8532 -4.8529 -0.7337 -0.7337 -0.3014 -0.3014 -0.2876 -0.2843 0.0718 0.0718 0.0967 0.0982 1.0390 1.0390 1.0502 1.0526 1.5774 1.5774 3.6508 3.6508 5.8717 5.8717 6.0300 6.0300 6.0687 6.0705 k = 0.3889 0.2245 0.1588 ( 4125 PWs) bands (ev): -22.1590 -22.1590 -20.8673 -20.8673 -16.1798 -16.1798 -15.9882 -15.9882 -15.9779 -15.9779 -10.2855 -10.2855 -6.8789 -6.8789 -6.0571 -6.0570 -6.0214 -6.0214 -5.3095 -5.3095 -4.8991 -4.8991 -4.8496 -4.8493 -0.7596 -0.7596 -0.2855 -0.2855 -0.2708 -0.2676 0.0583 0.0583 0.0826 0.0843 1.0230 1.0230 1.0344 1.0365 1.5776 1.5776 3.6728 3.6728 5.8837 5.8837 6.0439 6.0439 6.0828 6.0844 k = 0.4028 0.2325 0.1644 ( 4125 PWs) bands (ev): -22.1586 -22.1586 -20.8668 -20.8668 -16.1856 -16.1856 -15.9884 -15.9884 -15.9781 -15.9781 -10.2706 -10.2706 -6.8785 -6.8785 -6.0572 -6.0571 -6.0203 -6.0203 -5.3205 -5.3205 -4.8956 -4.8956 -4.8463 -4.8461 -0.7826 -0.7826 -0.2697 -0.2697 -0.2542 -0.2511 0.0447 0.0447 0.0684 0.0702 1.0088 1.0088 1.0203 1.0222 1.5778 1.5778 3.6923 3.6923 5.8946 5.8946 6.0564 6.0564 6.0954 6.0969 k = 0.4167 0.2406 0.1701 ( 4125 PWs) bands (ev): -22.1582 -22.1582 -20.8663 -20.8663 -16.1907 -16.1907 -15.9886 -15.9886 -15.9783 -15.9783 -10.2575 -10.2575 -6.8781 -6.8781 -6.0574 -6.0573 -6.0192 -6.0192 -5.3302 -5.3302 -4.8926 -4.8926 -4.8434 -4.8432 -0.8027 -0.8027 -0.2545 -0.2544 -0.2381 -0.2350 0.0312 0.0312 0.0543 0.0561 0.9963 0.9963 1.0080 1.0096 1.5779 1.5779 3.7093 3.7093 5.9044 5.9044 6.0674 6.0674 6.1066 6.1078 k = 0.4306 0.2486 0.1758 ( 4128 PWs) bands (ev): -22.1578 -22.1578 -20.8659 -20.8659 -16.1951 -16.1951 -15.9887 -15.9887 -15.9784 -15.9784 -10.2462 -10.2462 -6.8777 -6.8777 -6.0575 -6.0574 -6.0184 -6.0184 -5.3387 -5.3387 -4.8899 -4.8899 -4.8409 -4.8407 -0.8199 -0.8199 -0.2399 -0.2399 -0.2226 -0.2197 0.0181 0.0181 0.0406 0.0424 0.9857 0.9857 0.9976 0.9989 1.5780 1.5780 3.7237 3.7237 5.9129 5.9129 6.0767 6.0767 6.1161 6.1172 k = 0.4444 0.2566 0.1814 ( 4125 PWs) bands (ev): -22.1576 -22.1576 -20.8655 -20.8655 -16.1987 -16.1987 -15.9888 -15.9888 -15.9785 -15.9785 -10.2368 -10.2368 -6.8775 -6.8775 -6.0576 -6.0575 -6.0176 -6.0176 -5.3457 -5.3457 -4.8877 -4.8877 -4.8388 -4.8387 -0.8340 -0.8340 -0.2264 -0.2264 -0.2082 -0.2057 0.0058 0.0058 0.0278 0.0295 0.9770 0.9770 0.9890 0.9901 1.5781 1.5781 3.7355 3.7355 5.9199 5.9199 6.0845 6.0845 6.1240 6.1249 k = 0.4583 0.2646 0.1871 ( 4125 PWs) bands (ev): -22.1573 -22.1573 -20.8652 -20.8652 -16.2015 -16.2015 -15.9889 -15.9889 -15.9786 -15.9786 -10.2294 -10.2294 -6.8772 -6.8772 -6.0576 -6.0576 -6.0171 -6.0171 -5.3513 -5.3513 -4.8859 -4.8859 -4.8372 -4.8370 -0.8450 -0.8450 -0.2147 -0.2147 -0.1955 -0.1934 -0.0050 -0.0050 0.0164 0.0179 0.9702 0.9702 0.9823 0.9832 1.5782 1.5782 3.7446 3.7446 5.9255 5.9255 6.0906 6.0906 6.1302 6.1309 k = 0.4722 0.2726 0.1928 ( 4116 PWs) bands (ev): -22.1572 -22.1572 -20.8650 -20.8650 -16.2036 -16.2036 -15.9890 -15.9890 -15.9787 -15.9787 -10.2240 -10.2240 -6.8771 -6.8771 -6.0577 -6.0576 -6.0166 -6.0166 -5.3553 -5.3553 -4.8847 -4.8847 -4.8359 -4.8359 -0.8529 -0.8529 -0.2053 -0.2053 -0.1853 -0.1837 -0.0137 -0.0137 0.0073 0.0085 0.9653 0.9653 0.9776 0.9782 1.5782 1.5782 3.7512 3.7512 5.9296 5.9296 6.0950 6.0950 6.1347 6.1351 k = 0.4861 0.2807 0.1985 ( 4128 PWs) bands (ev): -22.1571 -22.1571 -20.8649 -20.8649 -16.2048 -16.2048 -15.9891 -15.9891 -15.9787 -15.9787 -10.2208 -10.2208 -6.8770 -6.8770 -6.0577 -6.0577 -6.0164 -6.0164 -5.3578 -5.3578 -4.8839 -4.8839 -4.8352 -4.8352 -0.8577 -0.8577 -0.1992 -0.1992 -0.1784 -0.1776 -0.0195 -0.0195 0.0015 0.0021 0.9623 0.9623 0.9748 0.9751 1.5783 1.5783 3.7551 3.7551 5.9320 5.9320 6.0976 6.0976 6.1375 6.1377 k = 0.5000 0.2887 0.2041 ( 4140 PWs) bands (ev): -22.1570 -22.1570 -20.8649 -20.8649 -16.2052 -16.2052 -15.9891 -15.9891 -15.9788 -15.9788 -10.2197 -10.2197 -6.8769 -6.8769 -6.0577 -6.0577 -6.0163 -6.0163 -5.3586 -5.3586 -4.8837 -4.8837 -4.8350 -4.8350 -0.8593 -0.8593 -0.1971 -0.1971 -0.1757 -0.1757 -0.0215 -0.0215 -0.0004 -0.0004 0.9614 0.9614 0.9740 0.9740 1.5783 1.5783 3.7564 3.7564 5.9328 5.9328 6.0984 6.0984 6.1384 6.1384 k = 0.5000 0.2887 0.2041 ( 4140 PWs) bands (ev): -22.1570 -22.1570 -20.8649 -20.8649 -16.2052 -16.2052 -15.9891 -15.9891 -15.9788 -15.9788 -10.2197 -10.2197 -6.8769 -6.8769 -6.0577 -6.0577 -6.0163 -6.0163 -5.3586 -5.3586 -4.8837 -4.8837 -4.8350 -4.8350 -0.8593 -0.8593 -0.1971 -0.1971 -0.1757 -0.1757 -0.0215 -0.0215 -0.0004 -0.0004 0.9614 0.9614 0.9740 0.9740 1.5783 1.5783 3.7564 3.7564 5.9328 5.9328 6.0984 6.0984 6.1384 6.1384 k = 0.5048 0.2748 0.2120 ( 4118 PWs) bands (ev): -22.1570 -22.1570 -20.8648 -20.8648 -16.2058 -16.2050 -15.9895 -15.9886 -15.9788 -15.9788 -10.2191 -10.2191 -6.8776 -6.8762 -6.0577 -6.0577 -6.0164 -6.0163 -5.3603 -5.3591 -4.8849 -4.8815 -4.8346 -4.8346 -0.8591 -0.8591 -0.1980 -0.1975 -0.1765 -0.1765 -0.0207 -0.0206 0.0003 0.0003 0.9604 0.9607 0.9732 0.9733 1.5772 1.5772 3.7586 3.7587 5.9285 5.9354 6.0959 6.1025 6.1392 6.1393 k = 0.5096 0.2609 0.2198 ( 4118 PWs) bands (ev): -22.1570 -22.1570 -20.8647 -20.8647 -16.2069 -16.2052 -15.9901 -15.9883 -15.9789 -15.9789 -10.2172 -10.2171 -6.8783 -6.8755 -6.0575 -6.0575 -6.0166 -6.0163 -5.3641 -5.3617 -4.8852 -4.8786 -4.8334 -4.8333 -0.8587 -0.8586 -0.2003 -0.1993 -0.1789 -0.1789 -0.0185 -0.0182 0.0022 0.0023 0.9575 0.9583 0.9713 0.9715 1.5741 1.5742 3.7650 3.7652 5.9226 5.9360 6.0949 6.1078 6.1416 6.1416 k = 0.5144 0.2470 0.2277 ( 4116 PWs) bands (ev): -22.1570 -22.1570 -20.8645 -20.8645 -16.2082 -16.2058 -15.9906 -15.9879 -15.9790 -15.9790 -10.2141 -10.2139 -6.8790 -6.8747 -6.0572 -6.0572 -6.0169 -6.0165 -5.3698 -5.3664 -4.8845 -4.8749 -4.8316 -4.8312 -0.8579 -0.8579 -0.2039 -0.2024 -0.1828 -0.1827 -0.0149 -0.0143 0.0054 0.0055 0.9519 0.9533 0.9689 0.9695 1.5690 1.5691 3.7756 3.7758 5.9153 5.9345 6.0958 6.1141 6.1454 6.1455 k = 0.5192 0.2332 0.2355 ( 4107 PWs) bands (ev): -22.1569 -22.1569 -20.8642 -20.8642 -16.2100 -16.2068 -15.9913 -15.9877 -15.9792 -15.9791 -10.2097 -10.2096 -6.8796 -6.8740 -6.0568 -6.0568 -6.0172 -6.0167 -5.3774 -5.3731 -4.8830 -4.8709 -4.8290 -4.8282 -0.8569 -0.8568 -0.2087 -0.2067 -0.1877 -0.1876 -0.0103 -0.0094 0.0096 0.0099 0.9434 0.9455 0.9666 0.9676 1.5620 1.5621 3.7902 3.7905 5.9069 5.9310 6.0985 6.1214 6.1506 6.1508 k = 0.5240 0.2193 0.2434 ( 4105 PWs) bands (ev): -22.1569 -22.1569 -20.8639 -20.8639 -16.2121 -16.2082 -15.9919 -15.9875 -15.9794 -15.9793 -10.2042 -10.2040 -6.8803 -6.8732 -6.0563 -6.0563 -6.0176 -6.0171 -5.3866 -5.3816 -4.8807 -4.8665 -4.8258 -4.8242 -0.8556 -0.8554 -0.2146 -0.2123 -0.1935 -0.1933 -0.0050 -0.0037 0.0148 0.0153 0.9326 0.9352 0.9645 0.9657 1.5531 1.5533 3.8085 3.8088 5.8974 5.9256 6.1030 6.1296 6.1571 6.1573 k = 0.5288 0.2054 0.2512 ( 4106 PWs) bands (ev): -22.1568 -22.1568 -20.8634 -20.8634 -16.2146 -16.2099 -15.9926 -15.9873 -15.9797 -15.9796 -10.1976 -10.1973 -6.8808 -6.8725 -6.0557 -6.0557 -6.0180 -6.0175 -5.3973 -5.3918 -4.8778 -4.8621 -4.8220 -4.8193 -0.8540 -0.8538 -0.2218 -0.2191 -0.1998 -0.1994 0.0006 0.0023 0.0210 0.0218 0.9197 0.9228 0.9622 0.9637 1.5425 1.5427 3.8302 3.8306 5.8872 5.9185 6.1089 6.1386 6.1648 6.1648 k = 0.5337 0.1915 0.2591 ( 4108 PWs) bands (ev): -22.1568 -22.1568 -20.8630 -20.8629 -16.2173 -16.2120 -15.9933 -15.9872 -15.9801 -15.9798 -10.1899 -10.1896 -6.8814 -6.8718 -6.0550 -6.0550 -6.0185 -6.0180 -5.4092 -5.4034 -4.8744 -4.8576 -4.8176 -4.8135 -0.8521 -0.8519 -0.2300 -0.2271 -0.2062 -0.2056 0.0062 0.0082 0.0281 0.0292 0.9055 0.9090 0.9597 0.9613 1.5303 1.5306 3.8550 3.8554 5.8762 5.9099 6.1163 6.1485 6.1732 6.1735 k = 0.5385 0.1776 0.2669 ( 4109 PWs) bands (ev): -22.1567 -22.1567 -20.8624 -20.8624 -16.2203 -16.2145 -15.9940 -15.9872 -15.9805 -15.9801 -10.1812 -10.1809 -6.8819 -6.8711 -6.0543 -6.0542 -6.0190 -6.0187 -5.4221 -5.4163 -4.8707 -4.8532 -4.8127 -4.8071 -0.8500 -0.8497 -0.2394 -0.2362 -0.2127 -0.2117 0.0114 0.0138 0.0361 0.0374 0.8903 0.8942 0.9567 0.9587 1.5167 1.5171 3.8824 3.8828 5.8645 5.9001 6.1248 6.1592 6.1822 6.1831 k = 0.5433 0.1638 0.2748 ( 4105 PWs) bands (ev): -22.1566 -22.1566 -20.8618 -20.8618 -16.2236 -16.2172 -15.9947 -15.9872 -15.9809 -15.9805 -10.1716 -10.1713 -6.8824 -6.8704 -6.0535 -6.0535 -6.0195 -6.0194 -5.4358 -5.4301 -4.8666 -4.8489 -4.8074 -4.8000 -0.8476 -0.8473 -0.2496 -0.2462 -0.2189 -0.2177 0.0161 0.0187 0.0448 0.0463 0.8746 0.8789 0.9534 0.9556 1.5018 1.5023 3.9122 3.9125 5.8522 5.8893 6.1342 6.1706 6.1918 6.1936 k = 0.5481 0.1499 0.2826 ( 4101 PWs) bands (ev): -22.1566 -22.1566 -20.8611 -20.8611 -16.2271 -16.2202 -15.9954 -15.9872 -15.9814 -15.9808 -10.1613 -10.1610 -6.8828 -6.8698 -6.0527 -6.0526 -6.0201 -6.0200 -5.4501 -5.4447 -4.8623 -4.8446 -4.8017 -4.7926 -0.8449 -0.8446 -0.2607 -0.2571 -0.2250 -0.2235 0.0201 0.0228 0.0541 0.0556 0.8591 0.8637 0.9496 0.9520 1.4860 1.4866 3.9438 3.9440 5.8395 5.8775 6.1444 6.1826 6.2019 6.2048 k = 0.5529 0.1360 0.2905 ( 4109 PWs) bands (ev): -22.1565 -22.1565 -20.8604 -20.8604 -16.2308 -16.2235 -15.9961 -15.9873 -15.9819 -15.9812 -10.1503 -10.1500 -6.8832 -6.8691 -6.0518 -6.0518 -6.0210 -6.0205 -5.4649 -5.4599 -4.8579 -4.8402 -4.7958 -4.7851 -0.8421 -0.8417 -0.2725 -0.2687 -0.2307 -0.2289 0.0232 0.0260 0.0638 0.0653 0.8440 0.8490 0.9452 0.9479 1.4694 1.4701 3.9767 3.9769 5.8262 5.8650 6.1552 6.1952 6.2124 6.2166 k = 0.5577 0.1221 0.2983 ( 4111 PWs) bands (ev): -22.1564 -22.1564 -20.8597 -20.8597 -16.2346 -16.2269 -15.9968 -15.9874 -15.9824 -15.9815 -10.1388 -10.1384 -6.8836 -6.8686 -6.0511 -6.0509 -6.0218 -6.0210 -5.4798 -5.4755 -4.8533 -4.8358 -4.7898 -4.7775 -0.8390 -0.8386 -0.2850 -0.2809 -0.2361 -0.2341 0.0253 0.0282 0.0737 0.0752 0.8300 0.8352 0.9402 0.9432 1.4522 1.4531 4.0107 4.0107 5.8126 5.8519 6.1664 6.2080 6.2233 6.2290 k = 0.5625 0.1083 0.3062 ( 4108 PWs) bands (ev): -22.1563 -22.1563 -20.8589 -20.8589 -16.2385 -16.2305 -15.9974 -15.9875 -15.9829 -15.9819 -10.1268 -10.1264 -6.8840 -6.8681 -6.0504 -6.0501 -6.0226 -6.0214 -5.4949 -5.4913 -4.8487 -4.8314 -4.7838 -4.7701 -0.8357 -0.8353 -0.2980 -0.2936 -0.2411 -0.2389 0.0263 0.0292 0.0837 0.0851 0.8175 0.8229 0.9346 0.9379 1.4348 1.4358 4.0450 4.0452 5.7985 5.8381 6.1780 6.2211 6.2347 6.2418 k = 0.5673 0.0944 0.3140 ( 4118 PWs) bands (ev): -22.1562 -22.1562 -20.8581 -20.8581 -16.2425 -16.2343 -15.9980 -15.9877 -15.9834 -15.9823 -10.1146 -10.1142 -6.8843 -6.8676 -6.0497 -6.0493 -6.0235 -6.0218 -5.5099 -5.5071 -4.8440 -4.8268 -4.7778 -4.7629 -0.8323 -0.8319 -0.3114 -0.3067 -0.2457 -0.2433 0.0262 0.0291 0.0935 0.0949 0.8067 0.8123 0.9284 0.9319 1.4173 1.4185 4.0795 4.0798 5.7842 5.8239 6.1898 6.2339 6.2465 6.2549 k = 0.5721 0.0805 0.3219 ( 4112 PWs) bands (ev): -22.1561 -22.1561 -20.8573 -20.8573 -16.2465 -16.2381 -15.9986 -15.9879 -15.9839 -15.9827 -10.1022 -10.1018 -6.8845 -6.8672 -6.0492 -6.0485 -6.0242 -6.0222 -5.5246 -5.5228 -4.8393 -4.8223 -4.7720 -4.7560 -0.8287 -0.8282 -0.3252 -0.3202 -0.2498 -0.2473 0.0249 0.0278 0.1032 0.1044 0.7981 0.8039 0.9214 0.9252 1.4000 1.4014 4.1136 4.1141 5.7695 5.8093 6.2018 6.2465 6.2588 6.2682 k = 0.5769 0.0666 0.3297 ( 4108 PWs) bands (ev): -22.1560 -22.1560 -20.8565 -20.8565 -16.2505 -16.2419 -15.9991 -15.9882 -15.9843 -15.9830 -10.0898 -10.0895 -6.8847 -6.8668 -6.0489 -6.0478 -6.0249 -6.0225 -5.5390 -5.5382 -4.8346 -4.8177 -4.7664 -4.7495 -0.8249 -0.8244 -0.3393 -0.3341 -0.2534 -0.2507 0.0225 0.0253 0.1124 0.1135 0.7918 0.7977 0.9139 0.9179 1.3832 1.3847 4.1470 4.1478 5.7547 5.7944 6.2138 6.2586 6.2717 6.2815 k = 0.5817 0.0527 0.3376 ( 4112 PWs) bands (ev): -22.1559 -22.1559 -20.8558 -20.8558 -16.2544 -16.2456 -15.9996 -15.9885 -15.9848 -15.9834 -10.0776 -10.0772 -6.8849 -6.8665 -6.0487 -6.0471 -6.0254 -6.0227 -5.5531 -5.5529 -4.8300 -4.8131 -4.7611 -4.7435 -0.8210 -0.8205 -0.3536 -0.3481 -0.2565 -0.2537 0.0189 0.0218 0.1211 0.1222 0.7880 0.7940 0.9057 0.9100 1.3671 1.3687 4.1794 4.1804 5.7397 5.7792 6.2258 6.2702 6.2847 6.2947 k = 0.5865 0.0389 0.3454 ( 4116 PWs) bands (ev): -22.1559 -22.1559 -20.8550 -20.8550 -16.2581 -16.2493 -16.0000 -15.9888 -15.9852 -15.9838 -10.0657 -10.0653 -6.8851 -6.8662 -6.0487 -6.0466 -6.0257 -6.0229 -5.5675 -5.5662 -4.8254 -4.8084 -4.7561 -4.7381 -0.8170 -0.8164 -0.3681 -0.3623 -0.2591 -0.2561 0.0144 0.0172 0.1291 0.1301 0.7868 0.7928 0.8971 0.9016 1.3518 1.3536 4.2103 4.2117 5.7246 5.7638 6.2377 6.2813 6.2978 6.3077 k = 0.5913 0.0250 0.3533 ( 4118 PWs) bands (ev): -22.1558 -22.1558 -20.8543 -20.8543 -16.2617 -16.2529 -16.0004 -15.9891 -15.9856 -15.9841 -10.0542 -10.0539 -6.8852 -6.8660 -6.0489 -6.0460 -6.0259 -6.0230 -5.5811 -5.5789 -4.8209 -4.8039 -4.7515 -4.7331 -0.8129 -0.8122 -0.3826 -0.3766 -0.2610 -0.2580 0.0090 0.0118 0.1362 0.1371 0.7882 0.7941 0.8881 0.8928 1.3375 1.3395 4.2395 4.2412 5.7096 5.7483 6.2493 6.2920 6.3106 6.3203 k = 0.5962 0.0111 0.3611 ( 4117 PWs) bands (ev): -22.1557 -22.1557 -20.8536 -20.8536 -16.2650 -16.2562 -16.0008 -15.9894 -15.9859 -15.9845 -10.0434 -10.0430 -6.8852 -6.8659 -6.0493 -6.0455 -6.0259 -6.0230 -5.5940 -5.5907 -4.8165 -4.7994 -4.7473 -4.7288 -0.8086 -0.8080 -0.3970 -0.3908 -0.2623 -0.2592 0.0030 0.0057 0.1423 0.1432 0.7920 0.7979 0.8789 0.8837 1.3243 1.3264 4.2667 4.2686 5.6946 5.7329 6.2608 6.3024 6.3231 6.3324 k = 0.6010-0.0028 0.3690 ( 4113 PWs) bands (ev): -22.1556 -22.1556 -20.8529 -20.8529 -16.2681 -16.2594 -16.0010 -15.9898 -15.9862 -15.9848 -10.0333 -10.0329 -6.8853 -6.8658 -6.0497 -6.0451 -6.0258 -6.0230 -5.6059 -5.6017 -4.8123 -4.7950 -4.7435 -4.7251 -0.8043 -0.8036 -0.4112 -0.4049 -0.2630 -0.2597 -0.0035 -0.0008 0.1472 0.1480 0.7982 0.8040 0.8698 0.8748 1.3124 1.3146 4.2915 4.2937 5.6799 5.7176 6.2718 6.3122 6.3349 6.3439 k = 0.6058-0.0167 0.3768 ( 4119 PWs) bands (ev): -22.1556 -22.1556 -20.8523 -20.8523 -16.2709 -16.2622 -16.0013 -15.9902 -15.9865 -15.9851 -10.0241 -10.0238 -6.8853 -6.8658 -6.0501 -6.0447 -6.0256 -6.0229 -5.6167 -5.6117 -4.8083 -4.7908 -4.7401 -4.7219 -0.7999 -0.7991 -0.4251 -0.4187 -0.2629 -0.2597 -0.0102 -0.0076 0.1506 0.1514 0.8066 0.8122 0.8612 0.8661 1.3017 1.3040 4.3137 4.3162 5.6654 5.7024 6.2824 6.3216 6.3460 6.3546 k = 0.6106-0.0305 0.3847 ( 4119 PWs) bands (ev): -22.1556 -22.1556 -20.8518 -20.8518 -16.2733 -16.2647 -16.0015 -15.9905 -15.9867 -15.9854 -10.0159 -10.0156 -6.8853 -6.8658 -6.0506 -6.0443 -6.0253 -6.0229 -5.6265 -5.6207 -4.8046 -4.7868 -4.7371 -4.7194 -0.7954 -0.7946 -0.4386 -0.4321 -0.2622 -0.2589 -0.0171 -0.0145 0.1525 0.1533 0.8169 0.8222 0.8534 0.8580 1.2922 1.2946 4.3330 4.3358 5.6513 5.6875 6.2925 6.3303 6.3562 6.3645 k = 0.6154-0.0444 0.3925 ( 4118 PWs) bands (ev): -22.1555 -22.1555 -20.8513 -20.8513 -16.2753 -16.2669 -16.0016 -15.9909 -15.9869 -15.9857 -10.0089 -10.0087 -6.8852 -6.8659 -6.0509 -6.0439 -6.0250 -6.0227 -5.6350 -5.6286 -4.8011 -4.7831 -4.7347 -4.7175 -0.7908 -0.7899 -0.4515 -0.4451 -0.2607 -0.2573 -0.0238 -0.0213 0.1526 0.1534 0.8289 0.8329 0.8477 0.8511 1.2840 1.2864 4.3493 4.3523 5.6377 5.6731 6.3019 6.3383 6.3655 6.3734 k = 0.6202-0.0583 0.4004 ( 4113 PWs) bands (ev): -22.1555 -22.1555 -20.8509 -20.8509 -16.2769 -16.2686 -16.0017 -15.9913 -15.9870 -15.9859 -10.0032 -10.0030 -6.8851 -6.8660 -6.0511 -6.0435 -6.0247 -6.0226 -5.6423 -5.6354 -4.7979 -4.7796 -4.7326 -4.7162 -0.7860 -0.7851 -0.4638 -0.4574 -0.2585 -0.2551 -0.0303 -0.0279 0.1508 0.1516 0.8366 0.8399 0.8479 0.8518 1.2770 1.2793 4.3624 4.3655 5.6247 5.6591 6.3105 6.3456 6.3737 6.3812 k = 0.6250-0.0722 0.4082 ( 4103 PWs) bands (ev): -22.1555 -22.1555 -20.8505 -20.8505 -16.2781 -16.2699 -16.0018 -15.9916 -15.9871 -15.9861 -9.9990 -9.9987 -6.8850 -6.8662 -6.0511 -6.0431 -6.0243 -6.0225 -5.6482 -5.6410 -4.7951 -4.7765 -4.7310 -4.7154 -0.7811 -0.7801 -0.4753 -0.4690 -0.2556 -0.2521 -0.0364 -0.0341 0.1470 0.1478 0.8335 0.8389 0.8598 0.8656 1.2710 1.2733 4.3720 4.3753 5.6125 5.6458 6.3183 6.3519 6.3807 6.3879 k = 0.6250-0.0722 0.4082 ( 4103 PWs) bands (ev): -22.1555 -22.1555 -20.8505 -20.8505 -16.2781 -16.2699 -16.0018 -15.9916 -15.9871 -15.9861 -9.9990 -9.9987 -6.8850 -6.8662 -6.0511 -6.0431 -6.0243 -6.0225 -5.6482 -5.6410 -4.7951 -4.7765 -4.7310 -4.7154 -0.7811 -0.7801 -0.4753 -0.4690 -0.2556 -0.2521 -0.0364 -0.0341 0.1470 0.1478 0.8335 0.8389 0.8598 0.8656 1.2710 1.2733 4.3720 4.3753 5.6125 5.6458 6.3183 6.3519 6.3807 6.3879 k = 0.6167-0.0674 0.4219 ( 4114 PWs) bands (ev): -22.1555 -22.1555 -20.8505 -20.8505 -16.2781 -16.2700 -16.0018 -15.9916 -15.9871 -15.9861 -9.9988 -9.9986 -6.8850 -6.8662 -6.0513 -6.0431 -6.0244 -6.0224 -5.6483 -5.6411 -4.7954 -4.7760 -4.7311 -4.7155 -0.7811 -0.7802 -0.4749 -0.4686 -0.2559 -0.2525 -0.0369 -0.0346 0.1478 0.1487 0.8307 0.8381 0.8615 0.8690 1.2692 1.2716 4.3728 4.3761 5.6126 5.6461 6.3170 6.3505 6.3818 6.3892 k = 0.6083-0.0625 0.4355 ( 4118 PWs) bands (ev): -22.1555 -22.1555 -20.8505 -20.8505 -16.2783 -16.2702 -16.0019 -15.9915 -15.9872 -15.9860 -9.9983 -9.9980 -6.8850 -6.8661 -6.0518 -6.0432 -6.0244 -6.0221 -5.6486 -5.6414 -4.7961 -4.7747 -4.7313 -4.7155 -0.7814 -0.7804 -0.4738 -0.4676 -0.2570 -0.2536 -0.0383 -0.0362 0.1503 0.1512 0.8254 0.8347 0.8673 0.8763 1.2639 1.2665 4.3752 4.3786 5.6132 5.6471 6.3133 6.3466 6.3847 6.3927 k = 0.6000-0.0577 0.4491 ( 4124 PWs) bands (ev): -22.1555 -22.1555 -20.8505 -20.8505 -16.2787 -16.2704 -16.0020 -15.9914 -15.9873 -15.9860 -9.9974 -9.9972 -6.8851 -6.8660 -6.0525 -6.0432 -6.0244 -6.0218 -5.6490 -5.6419 -4.7971 -4.7728 -4.7316 -4.7155 -0.7818 -0.7807 -0.4721 -0.4660 -0.2589 -0.2554 -0.0405 -0.0387 0.1541 0.1552 0.8200 0.8301 0.8757 0.8853 1.2553 1.2580 4.3791 4.3826 5.6141 5.6488 6.3078 6.3412 6.3890 6.3972 k = 0.5917-0.0529 0.4627 ( 4122 PWs) bands (ev): -22.1555 -22.1555 -20.8504 -20.8504 -16.2791 -16.2708 -16.0021 -15.9913 -15.9874 -15.9859 -9.9962 -9.9960 -6.8853 -6.8659 -6.0535 -6.0434 -6.0244 -6.0214 -5.6497 -5.6426 -4.7981 -4.7704 -4.7320 -4.7156 -0.7824 -0.7812 -0.4696 -0.4637 -0.2615 -0.2580 -0.0434 -0.0416 0.1591 0.1604 0.8151 0.8255 0.8855 0.8952 1.2435 1.2465 4.3843 4.3880 5.6153 5.6511 6.3012 6.3352 6.3940 6.4022 k = 0.5833-0.0481 0.4763 ( 4121 PWs) bands (ev): -22.1555 -22.1555 -20.8504 -20.8504 -16.2796 -16.2712 -16.0023 -15.9911 -15.9876 -15.9858 -9.9947 -9.9945 -6.8854 -6.8657 -6.0545 -6.0436 -6.0243 -6.0209 -5.6504 -5.6434 -4.7992 -4.7677 -4.7324 -4.7157 -0.7831 -0.7819 -0.4666 -0.4608 -0.2649 -0.2612 -0.0466 -0.0448 0.1651 0.1665 0.8108 0.8215 0.8961 0.9059 1.2288 1.2322 4.3906 4.3946 5.6168 5.6539 6.2941 6.3288 6.3993 6.4073 k = 0.5750-0.0433 0.4899 ( 4120 PWs) bands (ev): -22.1554 -22.1554 -20.8503 -20.8503 -16.2803 -16.2717 -16.0025 -15.9909 -15.9877 -15.9857 -9.9931 -9.9929 -6.8856 -6.8656 -6.0557 -6.0438 -6.0241 -6.0205 -5.6513 -5.6443 -4.8001 -4.7649 -4.7329 -4.7159 -0.7839 -0.7826 -0.4630 -0.4574 -0.2691 -0.2649 -0.0501 -0.0479 0.1716 0.1731 0.8074 0.8182 0.9074 0.9172 1.2116 1.2153 4.3978 4.4020 5.6186 5.6572 6.2866 6.3225 6.4047 6.4122 k = 0.5667-0.0385 0.5035 ( 4120 PWs) bands (ev): -22.1554 -22.1554 -20.8502 -20.8502 -16.2809 -16.2723 -16.0027 -15.9908 -15.9878 -15.9856 -9.9912 -9.9910 -6.8857 -6.8654 -6.0569 -6.0442 -6.0240 -6.0200 -5.6523 -5.6454 -4.8009 -4.7620 -4.7334 -4.7161 -0.7848 -0.7834 -0.4588 -0.4535 -0.2740 -0.2693 -0.0534 -0.0508 0.1785 0.1801 0.8047 0.8157 0.9192 0.9289 1.1923 1.1963 4.4055 4.4100 5.6206 5.6607 6.2793 6.3163 6.4098 6.4168 k = 0.5583-0.0337 0.5171 ( 4118 PWs) bands (ev): -22.1554 -22.1554 -20.8501 -20.8501 -16.2817 -16.2729 -16.0029 -15.9906 -15.9880 -15.9856 -9.9893 -9.9891 -6.8859 -6.8652 -6.0580 -6.0445 -6.0238 -6.0196 -5.6534 -5.6465 -4.8015 -4.7591 -4.7339 -4.7164 -0.7857 -0.7843 -0.4543 -0.4492 -0.2795 -0.2741 -0.0565 -0.0534 0.1855 0.1871 0.8029 0.8139 0.9315 0.9411 1.1713 1.1757 4.4134 4.4182 5.6227 5.6645 6.2722 6.3105 6.4146 6.4210 k = 0.5500-0.0289 0.5307 ( 4124 PWs) bands (ev): -22.1553 -22.1553 -20.8500 -20.8500 -16.2824 -16.2735 -16.0030 -15.9904 -15.9882 -15.9855 -9.9873 -9.9871 -6.8861 -6.8651 -6.0592 -6.0449 -6.0237 -6.0193 -5.6545 -5.6476 -4.8021 -4.7565 -4.7343 -4.7168 -0.7867 -0.7852 -0.4496 -0.4446 -0.2854 -0.2793 -0.0592 -0.0556 0.1923 0.1938 0.8018 0.8129 0.9440 0.9535 1.1492 1.1540 4.4212 4.4263 5.6248 5.6683 6.2655 6.3052 6.4189 6.4247 k = 0.5417-0.0241 0.5443 ( 4122 PWs) bands (ev): -22.1553 -22.1553 -20.8499 -20.8499 -16.2831 -16.2741 -16.0032 -15.9902 -15.9883 -15.9855 -9.9854 -9.9852 -6.8862 -6.8649 -6.0602 -6.0452 -6.0235 -6.0190 -5.6555 -5.6487 -4.8024 -4.7540 -4.7345 -4.7172 -0.7876 -0.7861 -0.4447 -0.4400 -0.2914 -0.2846 -0.0614 -0.0573 0.1986 0.2001 0.8014 0.8125 0.9568 0.9663 1.1266 1.1318 4.4286 4.4340 5.6269 5.6720 6.2596 6.3005 6.4228 6.4279 k = 0.5333-0.0192 0.5579 ( 4124 PWs) bands (ev): -22.1552 -22.1552 -20.8499 -20.8499 -16.2837 -16.2746 -16.0033 -15.9900 -15.9885 -15.9854 -9.9836 -9.9834 -6.8864 -6.8648 -6.0611 -6.0455 -6.0234 -6.0187 -5.6565 -5.6497 -4.8026 -4.7520 -4.7345 -4.7177 -0.7886 -0.7870 -0.4400 -0.4354 -0.2973 -0.2898 -0.0632 -0.0586 0.2044 0.2057 0.8016 0.8127 0.9697 0.9792 1.1042 1.1098 4.4352 4.4409 5.6289 5.6753 6.2545 6.2966 6.4261 6.4306 k = 0.5250-0.0144 0.5715 ( 4122 PWs) bands (ev): -22.1552 -22.1552 -20.8498 -20.8498 -16.2843 -16.2751 -16.0035 -15.9898 -15.9886 -15.9854 -9.9820 -9.9819 -6.8865 -6.8646 -6.0618 -6.0458 -6.0233 -6.0185 -5.6574 -5.6506 -4.8028 -4.7505 -4.7343 -4.7182 -0.7894 -0.7878 -0.4357 -0.4313 -0.3027 -0.2946 -0.0644 -0.0595 0.2092 0.2103 0.8021 0.8132 0.9826 0.9921 1.0826 1.0886 4.4408 4.4467 5.6306 5.6782 6.2504 6.2934 6.4288 6.4327 k = 0.5167-0.0096 0.5852 ( 4136 PWs) bands (ev): -22.1552 -22.1552 -20.8498 -20.8497 -16.2847 -16.2755 -16.0035 -15.9897 -15.9888 -15.9854 -9.9808 -9.9807 -6.8866 -6.8645 -6.0624 -6.0460 -6.0232 -6.0184 -5.6581 -5.6513 -4.8028 -4.7495 -4.7339 -4.7186 -0.7900 -0.7884 -0.4322 -0.4280 -0.3071 -0.2986 -0.0652 -0.0601 0.2130 0.2139 0.8027 0.8139 0.9950 1.0049 1.0630 1.0694 4.4451 4.4511 5.6319 5.6804 6.2474 6.2911 6.4307 6.4343 k = 0.5083-0.0048 0.5988 ( 4133 PWs) bands (ev): -22.1552 -22.1552 -20.8497 -20.8497 -16.2850 -16.2758 -16.0036 -15.9895 -15.9889 -15.9854 -9.9800 -9.9799 -6.8866 -6.8645 -6.0627 -6.0461 -6.0232 -6.0183 -5.6586 -5.6517 -4.8029 -4.7489 -4.7335 -4.7189 -0.7905 -0.7888 -0.4298 -0.4257 -0.3100 -0.3012 -0.0656 -0.0604 0.2154 0.2162 0.8032 0.8144 1.0059 1.0168 1.0468 1.0537 4.4478 4.4539 5.6328 5.6819 6.2456 6.2898 6.4320 6.4352 k = 0.5000 0.0000 0.6124 ( 4128 PWs) bands (ev): -22.1552 -22.1552 -20.8497 -20.8497 -16.2851 -16.2758 -16.0036 -15.9895 -15.9890 -15.9854 -9.9797 -9.9796 -6.8866 -6.8645 -6.0628 -6.0462 -6.0232 -6.0183 -5.6587 -5.6519 -4.8029 -4.7488 -4.7333 -4.7190 -0.7906 -0.7890 -0.4290 -0.4249 -0.3111 -0.3022 -0.0657 -0.0605 0.2163 0.2169 0.8034 0.8147 1.0110 1.0236 1.0388 1.0465 4.4488 4.4549 5.6331 5.6824 6.2450 6.2893 6.4324 6.4355 k = 0.5000 0.0000 0.6124 ( 4128 PWs) bands (ev): -22.1552 -22.1552 -20.8497 -20.8497 -16.2851 -16.2758 -16.0036 -15.9895 -15.9890 -15.9854 -9.9797 -9.9796 -6.8866 -6.8645 -6.0628 -6.0462 -6.0232 -6.0183 -5.6587 -5.6519 -4.8029 -4.7488 -4.7333 -4.7190 -0.7906 -0.7890 -0.4290 -0.4249 -0.3111 -0.3022 -0.0657 -0.0605 0.2163 0.2169 0.8034 0.8147 1.0110 1.0236 1.0388 1.0465 4.4488 4.4549 5.6331 5.6824 6.2450 6.2893 6.4324 6.4355 k = 0.5000 0.0096 0.5988 ( 4134 PWs) bands (ev): -22.1552 -22.1552 -20.8497 -20.8497 -16.2849 -16.2756 -16.0036 -15.9894 -15.9890 -15.9854 -9.9804 -9.9802 -6.8866 -6.8645 -6.0627 -6.0462 -6.0232 -6.0183 -5.6580 -5.6513 -4.8031 -4.7491 -4.7338 -4.7188 -0.7909 -0.7892 -0.4283 -0.4242 -0.3108 -0.3019 -0.0650 -0.0599 0.2157 0.2165 0.8029 0.8142 1.0021 1.0127 1.0506 1.0575 4.4470 4.4530 5.6339 5.6832 6.2447 6.2890 6.4314 6.4347 k = 0.5000 0.0192 0.5852 ( 4136 PWs) bands (ev): -22.1552 -22.1552 -20.8499 -20.8499 -16.2843 -16.2750 -16.0035 -15.9894 -15.9889 -15.9853 -9.9824 -9.9823 -6.8866 -6.8645 -6.0623 -6.0461 -6.0233 -6.0185 -5.6560 -5.6493 -4.8039 -4.7501 -4.7352 -4.7184 -0.7916 -0.7900 -0.4264 -0.4222 -0.3099 -0.3012 -0.0631 -0.0582 0.2138 0.2151 0.8014 0.8127 0.9873 0.9974 1.0705 1.0771 4.4416 4.4475 5.6365 5.6856 6.2437 6.2881 6.4285 6.4324 k = 0.5000 0.0289 0.5715 ( 4128 PWs) bands (ev): -22.1552 -22.1552 -20.8501 -20.8501 -16.2832 -16.2740 -16.0034 -15.9892 -15.9889 -15.9853 -9.9858 -9.9856 -6.8866 -6.8645 -6.0616 -6.0461 -6.0234 -6.0187 -5.6526 -5.6461 -4.8052 -4.7519 -4.7371 -4.7180 -0.7928 -0.7913 -0.4232 -0.4188 -0.3084 -0.3000 -0.0599 -0.0553 0.2109 0.2127 0.7989 0.8103 0.9732 0.9833 1.0925 1.0988 4.4326 4.4383 5.6406 5.6896 6.2422 6.2866 6.4239 6.4286 k = 0.5000 0.0385 0.5579 ( 4132 PWs) bands (ev): -22.1553 -22.1553 -20.8504 -20.8504 -16.2818 -16.2725 -16.0033 -15.9891 -15.9888 -15.9852 -9.9904 -9.9902 -6.8865 -6.8646 -6.0607 -6.0461 -6.0235 -6.0191 -5.6479 -5.6417 -4.8070 -4.7545 -4.7393 -4.7179 -0.7945 -0.7930 -0.4189 -0.4142 -0.3063 -0.2984 -0.0556 -0.0513 0.2069 0.2092 0.7955 0.8069 0.9610 0.9711 1.1157 1.1217 4.4203 4.4257 5.6464 5.6950 6.2400 6.2845 6.4175 6.4232 k = 0.5000 0.0481 0.5443 ( 4130 PWs) bands (ev): -22.1553 -22.1553 -20.8507 -20.8507 -16.2800 -16.2707 -16.0031 -15.9890 -15.9886 -15.9850 -9.9963 -9.9961 -6.8864 -6.8646 -6.0596 -6.0462 -6.0237 -6.0195 -5.6419 -5.6360 -4.8092 -4.7578 -4.7416 -4.7182 -0.7965 -0.7951 -0.4134 -0.4084 -0.3038 -0.2963 -0.0502 -0.0464 0.2018 0.2047 0.7915 0.8027 0.9511 0.9611 1.1397 1.1453 4.4047 4.4097 5.6535 5.7018 6.2372 6.2818 6.4095 6.4163 k = 0.5000 0.0577 0.5307 ( 4122 PWs) bands (ev): -22.1554 -22.1553 -20.8512 -20.8511 -16.2778 -16.2685 -16.0028 -15.9888 -15.9884 -15.9849 -10.0033 -10.0031 -6.8863 -6.8647 -6.0583 -6.0462 -6.0239 -6.0199 -5.6346 -5.6292 -4.8118 -4.7619 -4.7440 -4.7190 -0.7989 -0.7976 -0.4069 -0.4016 -0.3007 -0.2937 -0.0440 -0.0405 0.1959 0.1993 0.7869 0.7979 0.9434 0.9532 1.1642 1.1694 4.3860 4.3907 5.6620 5.7098 6.2338 6.2786 6.4001 6.4079 k = 0.5000 0.0674 0.5171 ( 4114 PWs) bands (ev): -22.1554 -22.1554 -20.8517 -20.8516 -16.2753 -16.2660 -16.0025 -15.9887 -15.9880 -15.9847 -10.0115 -10.0112 -6.8862 -6.8648 -6.0570 -6.0463 -6.0241 -6.0204 -5.6262 -5.6211 -4.8147 -4.7665 -4.7466 -4.7204 -0.8017 -0.8005 -0.3994 -0.3937 -0.2973 -0.2907 -0.0371 -0.0340 0.1890 0.1930 0.7823 0.7930 0.9379 0.9473 1.1890 1.1939 4.3645 4.3686 5.6716 5.7190 6.2299 6.2748 6.3892 6.3982 k = 0.5000 0.0770 0.5035 ( 4112 PWs) bands (ev): -22.1555 -22.1555 -20.8522 -20.8522 -16.2725 -16.2632 -16.0022 -15.9886 -15.9877 -15.9845 -10.0205 -10.0203 -6.8861 -6.8650 -6.0556 -6.0464 -6.0243 -6.0208 -5.6166 -5.6120 -4.8180 -4.7716 -4.7494 -4.7224 -0.8047 -0.8036 -0.3911 -0.3850 -0.2936 -0.2873 -0.0298 -0.0268 0.1813 0.1859 0.7781 0.7883 0.9343 0.9432 1.2140 1.2186 4.3402 4.3440 5.6822 5.7291 6.2253 6.2705 6.3770 6.3872 k = 0.5000 0.0866 0.4899 ( 4114 PWs) bands (ev): -22.1556 -22.1556 -20.8528 -20.8528 -16.2694 -16.2601 -16.0018 -15.9885 -15.9872 -15.9842 -10.0305 -10.0302 -6.8860 -6.8651 -6.0542 -6.0465 -6.0245 -6.0213 -5.6059 -5.6019 -4.8214 -4.7770 -4.7525 -4.7251 -0.8079 -0.8069 -0.3820 -0.3755 -0.2895 -0.2834 -0.0223 -0.0192 0.1727 0.1779 0.7746 0.7843 0.9323 0.9406 1.2390 1.2433 4.3136 4.3169 5.6937 5.7400 6.2203 6.2657 6.3637 6.3751 k = 0.5000 0.0962 0.4763 ( 4110 PWs) bands (ev): -22.1556 -22.1556 -20.8535 -20.8535 -16.2660 -16.2568 -16.0014 -15.9884 -15.9868 -15.9840 -10.0412 -10.0409 -6.8858 -6.8654 -6.0529 -6.0468 -6.0247 -6.0216 -5.5942 -5.5907 -4.8250 -4.7827 -4.7559 -4.7284 -0.8113 -0.8104 -0.3723 -0.3654 -0.2852 -0.2792 -0.0150 -0.0114 0.1635 0.1693 0.7724 0.7816 0.9316 0.9393 1.2640 1.2679 4.2848 4.2876 5.7058 5.7517 6.2148 6.2605 6.3494 6.3620 k = 0.5000 0.1058 0.4627 ( 4112 PWs) bands (ev): -22.1557 -22.1557 -20.8542 -20.8542 -16.2624 -16.2533 -16.0010 -15.9882 -15.9863 -15.9837 -10.0526 -10.0523 -6.8856 -6.8656 -6.0518 -6.0471 -6.0248 -6.0219 -5.5817 -5.5786 -4.8288 -4.7885 -4.7597 -4.7324 -0.8148 -0.8140 -0.3621 -0.3548 -0.2807 -0.2745 -0.0080 -0.0038 0.1537 0.1600 0.7717 0.7805 0.9319 0.9390 1.2887 1.2923 4.2542 4.2565 5.7186 5.7639 6.2087 6.2547 6.3343 6.3481 k = 0.5000 0.1155 0.4491 ( 4108 PWs) bands (ev): -22.1558 -22.1558 -20.8550 -20.8550 -16.2587 -16.2496 -16.0005 -15.9881 -15.9858 -15.9834 -10.0644 -10.0641 -6.8854 -6.8659 -6.0509 -6.0475 -6.0248 -6.0220 -5.5684 -5.5655 -4.8327 -4.7945 -4.7638 -4.7370 -0.8184 -0.8176 -0.3514 -0.3437 -0.2760 -0.2694 -0.0016 0.0034 0.1433 0.1501 0.7730 0.7813 0.9330 0.9395 1.3130 1.3163 4.2219 4.2239 5.7317 5.7765 6.2022 6.2486 6.3184 6.3336 k = 0.5000 0.1251 0.4355 ( 4114 PWs) bands (ev): -22.1559 -22.1559 -20.8557 -20.8557 -16.2548 -16.2459 -16.0000 -15.9879 -15.9853 -15.9831 -10.0767 -10.0763 -6.8852 -6.8662 -6.0502 -6.0479 -6.0247 -6.0221 -5.5546 -5.5517 -4.8366 -4.8005 -4.7682 -4.7422 -0.8220 -0.8213 -0.3404 -0.3323 -0.2711 -0.2641 0.0040 0.0100 0.1324 0.1398 0.7764 0.7843 0.9347 0.9407 1.3370 1.3399 4.1884 4.1900 5.7452 5.7894 6.1953 6.2421 6.3021 6.3186 k = 0.5000 0.1347 0.4219 ( 4110 PWs) bands (ev): -22.1560 -22.1560 -20.8565 -20.8565 -16.2508 -16.2420 -15.9994 -15.9878 -15.9847 -15.9828 -10.0891 -10.0888 -6.8849 -6.8666 -6.0499 -6.0484 -6.0244 -6.0220 -5.5403 -5.5372 -4.8406 -4.8066 -4.7729 -4.7480 -0.8256 -0.8250 -0.3291 -0.3206 -0.2660 -0.2585 0.0088 0.0156 0.1212 0.1292 0.7821 0.7895 0.9368 0.9423 1.3603 1.3630 4.1539 4.1551 5.7589 5.8025 6.1880 6.2353 6.2855 6.3032 k = 0.5000 0.1443 0.4082 ( 4102 PWs) bands (ev): -22.1561 -22.1561 -20.8573 -20.8573 -16.2468 -16.2382 -15.9988 -15.9877 -15.9841 -15.9825 -10.1017 -10.1013 -6.8847 -6.8670 -6.0498 -6.0490 -6.0240 -6.0218 -5.5256 -5.5221 -4.8445 -4.8126 -4.7780 -4.7543 -0.8291 -0.8286 -0.3177 -0.3088 -0.2607 -0.2527 0.0124 0.0202 0.1096 0.1182 0.7900 0.7970 0.9393 0.9443 1.3831 1.3854 4.1187 4.1196 5.7726 5.8156 6.1804 6.2282 6.2687 6.2878 k = 0.5000 0.1540 0.3946 ( 4108 PWs) bands (ev): -22.1562 -22.1562 -20.8581 -20.8581 -16.2427 -16.2343 -15.9982 -15.9875 -15.9836 -15.9821 -10.1142 -10.1138 -6.8844 -6.8675 -6.0501 -6.0496 -6.0234 -6.0215 -5.5106 -5.5067 -4.8485 -4.8186 -4.7832 -4.7611 -0.8326 -0.8321 -0.3062 -0.2970 -0.2553 -0.2467 0.0149 0.0236 0.0980 0.1071 0.8000 0.8067 0.9419 0.9465 1.4051 1.4071 4.0832 4.0838 5.7864 5.8288 6.1724 6.2208 6.2520 6.2723 k = 0.5000 0.1636 0.3810 ( 4104 PWs) bands (ev): -22.1563 -22.1563 -20.8589 -20.8589 -16.2387 -16.2306 -15.9975 -15.9874 -15.9830 -15.9818 -10.1266 -10.1262 -6.8840 -6.8680 -6.0507 -6.0503 -6.0227 -6.0212 -5.4955 -5.4910 -4.8524 -4.8245 -4.7885 -4.7683 -0.8359 -0.8355 -0.2947 -0.2853 -0.2496 -0.2405 0.0162 0.0257 0.0862 0.0959 0.8120 0.8183 0.9447 0.9488 1.4262 1.4280 4.0476 4.0481 5.8001 5.8417 6.1642 6.2132 6.2355 6.2571 k = 0.5000 0.1732 0.3674 ( 4096 PWs) bands (ev): -22.1564 -22.1564 -20.8597 -20.8596 -16.2347 -16.2270 -15.9968 -15.9873 -15.9825 -15.9814 -10.1386 -10.1382 -6.8837 -6.8685 -6.0514 -6.0509 -6.0219 -6.0207 -5.4803 -5.4753 -4.8563 -4.8303 -4.7939 -4.7757 -0.8391 -0.8387 -0.2834 -0.2737 -0.2438 -0.2343 0.0162 0.0266 0.0745 0.0847 0.8257 0.8316 0.9474 0.9512 1.4464 1.4479 4.0124 4.0128 5.8136 5.8545 6.1558 6.2054 6.2195 6.2423 k = 0.5000 0.1828 0.3538 ( 4108 PWs) bands (ev): -22.1565 -22.1565 -20.8604 -20.8604 -16.2309 -16.2235 -15.9962 -15.9872 -15.9819 -15.9811 -10.1502 -10.1498 -6.8833 -6.8691 -6.0521 -6.0517 -6.0211 -6.0203 -5.4652 -5.4598 -4.8602 -4.8360 -4.7993 -4.7834 -0.8421 -0.8418 -0.2722 -0.2623 -0.2378 -0.2280 0.0152 0.0262 0.0630 0.0736 0.8406 0.8461 0.9502 0.9536 1.4656 1.4668 3.9779 3.9782 5.8269 5.8669 6.1473 6.1972 6.2044 6.2279 k = 0.5000 0.1925 0.3402 ( 4100 PWs) bands (ev): -22.1566 -22.1566 -20.8611 -20.8611 -16.2272 -16.2202 -15.9954 -15.9872 -15.9814 -15.9808 -10.1612 -10.1608 -6.8829 -6.8697 -6.0529 -6.0525 -6.0203 -6.0198 -5.4504 -5.4447 -4.8640 -4.8415 -4.8046 -4.7910 -0.8450 -0.8446 -0.2613 -0.2515 -0.2315 -0.2216 0.0131 0.0247 0.0518 0.0628 0.8565 0.8616 0.9529 0.9560 1.4836 1.4846 3.9446 3.9449 5.8398 5.8788 6.1389 6.1871 6.1920 6.2142 k = 0.5000 0.2021 0.3266 ( 4112 PWs) bands (ev): -22.1566 -22.1566 -20.8618 -20.8618 -16.2237 -16.2172 -15.9947 -15.9872 -15.9809 -15.9804 -10.1716 -10.1712 -6.8824 -6.8704 -6.0537 -6.0533 -6.0197 -6.0192 -5.4360 -5.4301 -4.8677 -4.8468 -4.8096 -4.7986 -0.8476 -0.8473 -0.2508 -0.2413 -0.2250 -0.2153 0.0102 0.0220 0.0412 0.0524 0.8728 0.8774 0.9555 0.9582 1.5004 1.5012 3.9127 3.9131 5.8524 5.8900 6.1305 6.1742 6.1833 6.2012 k = 0.5000 0.2117 0.3130 ( 4106 PWs) bands (ev): -22.1567 -22.1567 -20.8624 -20.8624 -16.2204 -16.2145 -15.9940 -15.9872 -15.9805 -15.9801 -10.1811 -10.1808 -6.8819 -6.8711 -6.0544 -6.0541 -6.0191 -6.0186 -5.4222 -5.4163 -4.8714 -4.8519 -4.8144 -4.8058 -0.8499 -0.8497 -0.2408 -0.2320 -0.2180 -0.2091 0.0065 0.0181 0.0316 0.0425 0.8890 0.8932 0.9579 0.9604 1.5159 1.5165 3.8828 3.8832 5.8646 5.9006 6.1225 6.1616 6.1756 6.1891 k = 0.5000 0.2213 0.2994 ( 4108 PWs) bands (ev): -22.1568 -22.1568 -20.8629 -20.8629 -16.2173 -16.2120 -15.9933 -15.9872 -15.9801 -15.9798 -10.1898 -10.1895 -6.8814 -6.8718 -6.0551 -6.0549 -6.0185 -6.0180 -5.4093 -5.4035 -4.8749 -4.8569 -4.8189 -4.8126 -0.8521 -0.8519 -0.2314 -0.2239 -0.2106 -0.2031 0.0023 0.0126 0.0236 0.0332 0.9047 0.9084 0.9603 0.9624 1.5298 1.5303 3.8552 3.8556 5.8762 5.9102 6.1150 6.1500 6.1683 6.1780 k = 0.5000 0.2309 0.2858 ( 4108 PWs) bands (ev): -22.1568 -22.1568 -20.8634 -20.8634 -16.2146 -16.2099 -15.9926 -15.9873 -15.9797 -15.9796 -10.1975 -10.1973 -6.8808 -6.8725 -6.0557 -6.0556 -6.0181 -6.0175 -5.3974 -5.3919 -4.8780 -4.8617 -4.8228 -4.8186 -0.8540 -0.8538 -0.2229 -0.2171 -0.2029 -0.1972 -0.0022 0.0057 0.0175 0.0247 0.9192 0.9225 0.9624 0.9642 1.5422 1.5426 3.8303 3.8307 5.8872 5.9186 6.1083 6.1394 6.1614 6.1680 k = 0.5000 0.2406 0.2722 ( 4106 PWs) bands (ev): -22.1569 -22.1569 -20.8639 -20.8639 -16.2121 -16.2082 -15.9919 -15.9875 -15.9794 -15.9793 -10.2042 -10.2040 -6.8803 -6.8732 -6.0563 -6.0562 -6.0176 -6.0171 -5.3867 -5.3817 -4.8808 -4.8664 -4.8263 -4.8237 -0.8556 -0.8554 -0.2154 -0.2112 -0.1955 -0.1917 -0.0068 -0.0016 0.0126 0.0173 0.9323 0.9350 0.9645 0.9660 1.5530 1.5532 3.8085 3.8089 5.8974 5.9256 6.1027 6.1300 6.1551 6.1592 k = 0.5000 0.2502 0.2586 ( 4106 PWs) bands (ev): -22.1569 -22.1569 -20.8642 -20.8642 -16.2100 -16.2068 -15.9913 -15.9877 -15.9792 -15.9791 -10.2097 -10.2095 -6.8796 -6.8740 -6.0568 -6.0568 -6.0172 -6.0167 -5.3774 -5.3731 -4.8830 -4.8708 -4.8293 -4.8279 -0.8569 -0.8568 -0.2090 -0.2063 -0.1889 -0.1867 -0.0112 -0.0083 0.0084 0.0110 0.9433 0.9455 0.9666 0.9677 1.5619 1.5621 3.7902 3.7905 5.9068 5.9310 6.0984 6.1216 6.1496 6.1519 k = 0.5000 0.2598 0.2449 ( 4114 PWs) bands (ev): -22.1570 -22.1570 -20.8645 -20.8645 -16.2082 -16.2058 -15.9906 -15.9880 -15.9790 -15.9790 -10.2141 -10.2139 -6.8790 -6.8747 -6.0572 -6.0572 -6.0169 -6.0165 -5.3698 -5.3664 -4.8845 -4.8749 -4.8317 -4.8311 -0.8579 -0.8578 -0.2040 -0.2022 -0.1833 -0.1823 -0.0153 -0.0139 0.0048 0.0060 0.9518 0.9533 0.9688 0.9695 1.5690 1.5691 3.7756 3.7759 5.9153 5.9345 6.0958 6.1142 6.1450 6.1460 k = 0.5000 0.2694 0.2313 ( 4116 PWs) bands (ev): -22.1570 -22.1570 -20.8647 -20.8647 -16.2069 -16.2052 -15.9901 -15.9883 -15.9789 -15.9789 -10.2172 -10.2171 -6.8783 -6.8755 -6.0575 -6.0575 -6.0166 -6.0163 -5.3641 -5.3617 -4.8852 -4.8786 -4.8335 -4.8333 -0.8587 -0.8586 -0.2003 -0.1993 -0.1791 -0.1788 -0.0186 -0.0181 0.0021 0.0024 0.9575 0.9583 0.9712 0.9715 1.5741 1.5742 3.7650 3.7652 5.9226 5.9360 6.0949 6.1078 6.1415 6.1418 k = 0.5000 0.2791 0.2177 ( 4116 PWs) bands (ev): -22.1570 -22.1570 -20.8648 -20.8648 -16.2058 -16.2050 -15.9895 -15.9886 -15.9788 -15.9788 -10.2191 -10.2191 -6.8776 -6.8762 -6.0577 -6.0577 -6.0164 -6.0163 -5.3603 -5.3591 -4.8849 -4.8815 -4.8346 -4.8346 -0.8591 -0.8591 -0.1980 -0.1975 -0.1765 -0.1765 -0.0208 -0.0206 0.0003 0.0003 0.9604 0.9607 0.9732 0.9733 1.5772 1.5772 3.7586 3.7587 5.9285 5.9354 6.0959 6.1025 6.1392 6.1393 k = 0.5000 0.2887 0.2041 ( 4140 PWs) bands (ev): -22.1570 -22.1570 -20.8649 -20.8649 -16.2052 -16.2052 -15.9891 -15.9891 -15.9788 -15.9788 -10.2197 -10.2197 -6.8769 -6.8769 -6.0577 -6.0577 -6.0163 -6.0163 -5.3586 -5.3586 -4.8837 -4.8837 -4.8350 -4.8350 -0.8593 -0.8593 -0.1971 -0.1971 -0.1757 -0.1757 -0.0215 -0.0215 -0.0004 -0.0004 0.9614 0.9614 0.9740 0.9740 1.5783 1.5783 3.7564 3.7564 5.9328 5.9328 6.0984 6.0984 6.1384 6.1384 k = 0.5000 0.2887 0.2041 ( 4140 PWs) bands (ev): -22.1570 -22.1570 -20.8649 -20.8649 -16.2052 -16.2052 -15.9891 -15.9891 -15.9788 -15.9788 -10.2197 -10.2197 -6.8769 -6.8769 -6.0577 -6.0577 -6.0163 -6.0163 -5.3586 -5.3586 -4.8837 -4.8837 -4.8350 -4.8350 -0.8593 -0.8593 -0.1971 -0.1971 -0.1757 -0.1757 -0.0215 -0.0215 -0.0004 -0.0004 0.9614 0.9614 0.9740 0.9740 1.5783 1.5783 3.7564 3.7564 5.9328 5.9328 6.0984 6.0984 6.1384 6.1384 k = 0.4952 0.2859 0.2198 ( 4118 PWs) bands (ev): -22.1570 -22.1570 -20.8648 -20.8648 -16.2058 -16.2050 -15.9895 -15.9886 -15.9788 -15.9788 -10.2191 -10.2191 -6.8776 -6.8762 -6.0577 -6.0577 -6.0164 -6.0163 -5.3603 -5.3591 -4.8849 -4.8815 -4.8346 -4.8346 -0.8591 -0.8591 -0.1980 -0.1975 -0.1765 -0.1765 -0.0207 -0.0206 0.0003 0.0003 0.9604 0.9607 0.9732 0.9733 1.5772 1.5772 3.7586 3.7587 5.9285 5.9354 6.0959 6.1025 6.1392 6.1393 k = 0.4904 0.2831 0.2355 ( 4118 PWs) bands (ev): -22.1570 -22.1570 -20.8647 -20.8647 -16.2069 -16.2052 -15.9901 -15.9883 -15.9789 -15.9789 -10.2172 -10.2171 -6.8783 -6.8755 -6.0575 -6.0575 -6.0166 -6.0163 -5.3641 -5.3617 -4.8852 -4.8786 -4.8334 -4.8333 -0.8587 -0.8586 -0.2003 -0.1993 -0.1789 -0.1789 -0.0185 -0.0182 0.0022 0.0023 0.9575 0.9583 0.9713 0.9715 1.5741 1.5742 3.7650 3.7652 5.9226 5.9360 6.0950 6.1078 6.1416 6.1416 k = 0.4856 0.2803 0.2512 ( 4116 PWs) bands (ev): -22.1570 -22.1570 -20.8645 -20.8645 -16.2082 -16.2058 -15.9906 -15.9880 -15.9790 -15.9790 -10.2141 -10.2139 -6.8790 -6.8747 -6.0572 -6.0572 -6.0169 -6.0165 -5.3698 -5.3664 -4.8845 -4.8750 -4.8316 -4.8312 -0.8579 -0.8579 -0.2039 -0.2024 -0.1828 -0.1827 -0.0149 -0.0143 0.0054 0.0055 0.9519 0.9533 0.9689 0.9695 1.5690 1.5691 3.7756 3.7758 5.9153 5.9345 6.0958 6.1141 6.1454 6.1455 k = 0.4808 0.2776 0.2669 ( 4107 PWs) bands (ev): -22.1569 -22.1569 -20.8642 -20.8642 -16.2100 -16.2068 -15.9913 -15.9877 -15.9792 -15.9792 -10.2097 -10.2096 -6.8796 -6.8740 -6.0568 -6.0568 -6.0172 -6.0167 -5.3774 -5.3731 -4.8830 -4.8709 -4.8290 -4.8282 -0.8569 -0.8568 -0.2087 -0.2067 -0.1877 -0.1876 -0.0103 -0.0094 0.0096 0.0099 0.9435 0.9455 0.9666 0.9675 1.5620 1.5621 3.7902 3.7905 5.9069 5.9310 6.0985 6.1214 6.1506 6.1508 k = 0.4760 0.2748 0.2826 ( 4105 PWs) bands (ev): -22.1569 -22.1569 -20.8639 -20.8639 -16.2121 -16.2082 -15.9919 -15.9875 -15.9794 -15.9794 -10.2042 -10.2040 -6.8803 -6.8732 -6.0563 -6.0563 -6.0176 -6.0171 -5.3866 -5.3816 -4.8807 -4.8665 -4.8258 -4.8242 -0.8556 -0.8554 -0.2146 -0.2123 -0.1935 -0.1933 -0.0050 -0.0037 0.0148 0.0153 0.9326 0.9352 0.9644 0.9656 1.5531 1.5533 3.8085 3.8088 5.8974 5.9256 6.1030 6.1296 6.1571 6.1573 k = 0.4712 0.2720 0.2983 ( 4106 PWs) bands (ev): -22.1568 -22.1568 -20.8634 -20.8634 -16.2145 -16.2099 -15.9926 -15.9874 -15.9797 -15.9796 -10.1976 -10.1973 -6.8808 -6.8725 -6.0557 -6.0557 -6.0180 -6.0175 -5.3973 -5.3918 -4.8778 -4.8621 -4.8220 -4.8193 -0.8540 -0.8538 -0.2218 -0.2191 -0.1998 -0.1994 0.0006 0.0023 0.0210 0.0218 0.9198 0.9228 0.9622 0.9636 1.5425 1.5427 3.8302 3.8306 5.8872 5.9185 6.1089 6.1386 6.1648 6.1648 k = 0.4663 0.2692 0.3140 ( 4108 PWs) bands (ev): -22.1568 -22.1568 -20.8630 -20.8629 -16.2173 -16.2120 -15.9933 -15.9873 -15.9801 -15.9799 -10.1899 -10.1896 -6.8814 -6.8718 -6.0550 -6.0550 -6.0185 -6.0180 -5.4092 -5.4034 -4.8744 -4.8577 -4.8176 -4.8135 -0.8521 -0.8519 -0.2301 -0.2271 -0.2062 -0.2056 0.0062 0.0082 0.0281 0.0292 0.9055 0.9090 0.9596 0.9613 1.5303 1.5306 3.8550 3.8554 5.8762 5.9099 6.1163 6.1485 6.1732 6.1735 k = 0.4615 0.2665 0.3297 ( 4109 PWs) bands (ev): -22.1567 -22.1567 -20.8624 -20.8624 -16.2203 -16.2145 -15.9940 -15.9872 -15.9805 -15.9802 -10.1812 -10.1809 -6.8819 -6.8711 -6.0543 -6.0542 -6.0190 -6.0187 -5.4221 -5.4163 -4.8707 -4.8533 -4.8127 -4.8070 -0.8500 -0.8497 -0.2394 -0.2362 -0.2127 -0.2117 0.0114 0.0138 0.0361 0.0374 0.8903 0.8942 0.9567 0.9586 1.5166 1.5170 3.8824 3.8828 5.8645 5.9001 6.1248 6.1592 6.1822 6.1831 k = 0.4567 0.2637 0.3454 ( 4105 PWs) bands (ev): -22.1566 -22.1566 -20.8618 -20.8618 -16.2236 -16.2172 -15.9947 -15.9872 -15.9809 -15.9805 -10.1716 -10.1713 -6.8824 -6.8704 -6.0535 -6.0535 -6.0195 -6.0194 -5.4358 -5.4301 -4.8666 -4.8489 -4.8074 -4.8000 -0.8476 -0.8473 -0.2496 -0.2462 -0.2189 -0.2177 0.0161 0.0187 0.0448 0.0462 0.8747 0.8790 0.9534 0.9555 1.5018 1.5023 3.9122 3.9125 5.8523 5.8893 6.1342 6.1706 6.1918 6.1936 k = 0.4519 0.2609 0.3611 ( 4101 PWs) bands (ev): -22.1566 -22.1566 -20.8611 -20.8611 -16.2271 -16.2202 -15.9954 -15.9872 -15.9813 -15.9808 -10.1613 -10.1610 -6.8828 -6.8698 -6.0527 -6.0526 -6.0201 -6.0200 -5.4501 -5.4447 -4.8623 -4.8446 -4.8017 -4.7926 -0.8449 -0.8446 -0.2607 -0.2571 -0.2250 -0.2235 0.0201 0.0228 0.0541 0.0556 0.8591 0.8637 0.9495 0.9520 1.4860 1.4866 3.9438 3.9440 5.8395 5.8776 6.1444 6.1826 6.2019 6.2048 k = 0.4471 0.2581 0.3768 ( 4109 PWs) bands (ev): -22.1565 -22.1565 -20.8604 -20.8604 -16.2308 -16.2235 -15.9961 -15.9873 -15.9818 -15.9812 -10.1503 -10.1500 -6.8832 -6.8691 -6.0518 -6.0518 -6.0210 -6.0205 -5.4649 -5.4599 -4.8579 -4.8402 -4.7958 -4.7851 -0.8421 -0.8417 -0.2726 -0.2687 -0.2307 -0.2289 0.0232 0.0260 0.0638 0.0653 0.8441 0.8490 0.9452 0.9479 1.4694 1.4701 3.9767 3.9769 5.8263 5.8650 6.1552 6.1951 6.2124 6.2166 k = 0.4423 0.2554 0.3925 ( 4111 PWs) bands (ev): -22.1564 -22.1564 -20.8597 -20.8597 -16.2346 -16.2269 -15.9967 -15.9874 -15.9823 -15.9816 -10.1388 -10.1384 -6.8836 -6.8686 -6.0511 -6.0509 -6.0218 -6.0210 -5.4798 -5.4755 -4.8533 -4.8358 -4.7898 -4.7775 -0.8390 -0.8386 -0.2850 -0.2809 -0.2361 -0.2341 0.0253 0.0282 0.0737 0.0752 0.8301 0.8353 0.9402 0.9432 1.4522 1.4531 4.0107 4.0107 5.8126 5.8519 6.1664 6.2080 6.2233 6.2290 k = 0.4375 0.2526 0.4082 ( 4108 PWs) bands (ev): -22.1563 -22.1563 -20.8589 -20.8589 -16.2385 -16.2305 -15.9974 -15.9876 -15.9828 -15.9819 -10.1268 -10.1264 -6.8840 -6.8681 -6.0503 -6.0501 -6.0226 -6.0214 -5.4949 -5.4913 -4.8487 -4.8314 -4.7838 -4.7700 -0.8357 -0.8353 -0.2980 -0.2936 -0.2411 -0.2389 0.0263 0.0292 0.0837 0.0851 0.8175 0.8229 0.9346 0.9378 1.4348 1.4358 4.0450 4.0452 5.7985 5.8381 6.1780 6.2211 6.2347 6.2418 k = 0.4327 0.2498 0.4240 ( 4118 PWs) bands (ev): -22.1562 -22.1562 -20.8581 -20.8581 -16.2425 -16.2343 -15.9980 -15.9878 -15.9833 -15.9823 -10.1146 -10.1142 -6.8843 -6.8676 -6.0497 -6.0493 -6.0235 -6.0218 -5.5098 -5.5071 -4.8440 -4.8269 -4.7778 -4.7628 -0.8323 -0.8319 -0.3114 -0.3067 -0.2457 -0.2433 0.0262 0.0291 0.0935 0.0949 0.8068 0.8124 0.9283 0.9318 1.4173 1.4185 4.0795 4.0798 5.7842 5.8239 6.1898 6.2339 6.2465 6.2549 k = 0.4279 0.2470 0.4397 ( 4112 PWs) bands (ev): -22.1561 -22.1561 -20.8573 -20.8573 -16.2465 -16.2380 -15.9986 -15.9880 -15.9838 -15.9827 -10.1022 -10.1018 -6.8845 -6.8672 -6.0492 -6.0485 -6.0242 -6.0222 -5.5246 -5.5228 -4.8393 -4.8223 -4.7720 -4.7560 -0.8287 -0.8282 -0.3252 -0.3203 -0.2498 -0.2472 0.0249 0.0278 0.1032 0.1044 0.7981 0.8039 0.9214 0.9252 1.4000 1.4013 4.1136 4.1141 5.7695 5.8093 6.2018 6.2465 6.2588 6.2681 k = 0.4231 0.2443 0.4554 ( 4108 PWs) bands (ev): -22.1560 -22.1560 -20.8565 -20.8565 -16.2505 -16.2418 -15.9991 -15.9882 -15.9843 -15.9831 -10.0898 -10.0895 -6.8847 -6.8668 -6.0489 -6.0478 -6.0249 -6.0225 -5.5390 -5.5382 -4.8346 -4.8177 -4.7664 -4.7495 -0.8249 -0.8244 -0.3393 -0.3341 -0.2534 -0.2507 0.0225 0.0254 0.1124 0.1135 0.7919 0.7977 0.9138 0.9179 1.3832 1.3847 4.1470 4.1478 5.7547 5.7944 6.2138 6.2586 6.2717 6.2815 k = 0.4183 0.2415 0.4711 ( 4112 PWs) bands (ev): -22.1559 -22.1559 -20.8558 -20.8558 -16.2543 -16.2456 -15.9996 -15.9885 -15.9847 -15.9835 -10.0776 -10.0772 -6.8849 -6.8665 -6.0487 -6.0471 -6.0254 -6.0227 -5.5531 -5.5529 -4.8300 -4.8131 -4.7611 -4.7435 -0.8210 -0.8205 -0.3536 -0.3481 -0.2565 -0.2537 0.0189 0.0218 0.1211 0.1222 0.7881 0.7940 0.9057 0.9100 1.3670 1.3687 4.1794 4.1804 5.7397 5.7792 6.2258 6.2702 6.2847 6.2947 k = 0.4135 0.2387 0.4868 ( 4116 PWs) bands (ev): -22.1559 -22.1559 -20.8550 -20.8550 -16.2581 -16.2493 -16.0000 -15.9888 -15.9852 -15.9838 -10.0657 -10.0653 -6.8851 -6.8662 -6.0487 -6.0466 -6.0257 -6.0229 -5.5675 -5.5662 -4.8254 -4.8085 -4.7561 -4.7380 -0.8170 -0.8164 -0.3681 -0.3623 -0.2591 -0.2561 0.0144 0.0172 0.1291 0.1301 0.7869 0.7928 0.8970 0.9016 1.3517 1.3536 4.2103 4.2117 5.7247 5.7638 6.2377 6.2813 6.2978 6.3076 k = 0.4087 0.2359 0.5025 ( 4118 PWs) bands (ev): -22.1558 -22.1558 -20.8543 -20.8543 -16.2617 -16.2529 -16.0004 -15.9891 -15.9855 -15.9842 -10.0542 -10.0539 -6.8852 -6.8660 -6.0489 -6.0460 -6.0259 -6.0230 -5.5811 -5.5789 -4.8209 -4.8039 -4.7515 -4.7331 -0.8129 -0.8122 -0.3826 -0.3766 -0.2610 -0.2579 0.0090 0.0118 0.1362 0.1371 0.7882 0.7942 0.8880 0.8927 1.3374 1.3394 4.2395 4.2412 5.7096 5.7484 6.2494 6.2920 6.3106 6.3203 k = 0.4038 0.2332 0.5182 ( 4117 PWs) bands (ev): -22.1557 -22.1557 -20.8536 -20.8536 -16.2650 -16.2562 -16.0007 -15.9895 -15.9859 -15.9845 -10.0434 -10.0430 -6.8852 -6.8659 -6.0493 -6.0455 -6.0259 -6.0230 -5.5940 -5.5907 -4.8165 -4.7994 -4.7473 -4.7288 -0.8087 -0.8080 -0.3970 -0.3908 -0.2623 -0.2592 0.0030 0.0057 0.1423 0.1432 0.7921 0.7979 0.8789 0.8837 1.3243 1.3264 4.2667 4.2686 5.6947 5.7329 6.2608 6.3024 6.3230 6.3324 k = 0.3990 0.2304 0.5339 ( 4113 PWs) bands (ev): -22.1556 -22.1556 -20.8529 -20.8529 -16.2681 -16.2594 -16.0010 -15.9899 -15.9862 -15.9849 -10.0333 -10.0329 -6.8853 -6.8658 -6.0497 -6.0451 -6.0258 -6.0230 -5.6059 -5.6017 -4.8123 -4.7951 -4.7435 -4.7250 -0.8043 -0.8036 -0.4112 -0.4049 -0.2629 -0.2597 -0.0035 -0.0008 0.1472 0.1480 0.7982 0.8040 0.8698 0.8747 1.3123 1.3145 4.2915 4.2937 5.6799 5.7176 6.2718 6.3122 6.3349 6.3439 k = 0.3942 0.2276 0.5496 ( 4119 PWs) bands (ev): -22.1556 -22.1556 -20.8523 -20.8523 -16.2709 -16.2622 -16.0013 -15.9902 -15.9864 -15.9852 -10.0241 -10.0238 -6.8853 -6.8658 -6.0501 -6.0447 -6.0256 -6.0229 -5.6167 -5.6117 -4.8083 -4.7909 -4.7401 -4.7219 -0.7999 -0.7991 -0.4251 -0.4187 -0.2629 -0.2596 -0.0102 -0.0076 0.1506 0.1514 0.8066 0.8123 0.8612 0.8661 1.3016 1.3039 4.3137 4.3162 5.6654 5.7024 6.2824 6.3216 6.3460 6.3546 k = 0.3894 0.2248 0.5653 ( 4119 PWs) bands (ev): -22.1556 -22.1556 -20.8518 -20.8518 -16.2733 -16.2647 -16.0015 -15.9906 -15.9866 -15.9854 -10.0159 -10.0156 -6.8853 -6.8658 -6.0506 -6.0443 -6.0253 -6.0229 -5.6265 -5.6207 -4.8046 -4.7869 -4.7371 -4.7194 -0.7954 -0.7946 -0.4386 -0.4322 -0.2622 -0.2588 -0.0171 -0.0145 0.1525 0.1533 0.8170 0.8223 0.8534 0.8580 1.2922 1.2945 4.3330 4.3358 5.6513 5.6876 6.2925 6.3303 6.3562 6.3645 k = 0.3846 0.2221 0.5810 ( 4118 PWs) bands (ev): -22.1555 -22.1555 -20.8513 -20.8513 -16.2753 -16.2669 -16.0016 -15.9910 -15.9868 -15.9857 -10.0089 -10.0087 -6.8852 -6.8659 -6.0509 -6.0439 -6.0250 -6.0227 -5.6350 -5.6286 -4.8011 -4.7831 -4.7346 -4.7175 -0.7908 -0.7899 -0.4516 -0.4451 -0.2607 -0.2573 -0.0238 -0.0213 0.1526 0.1534 0.8290 0.8329 0.8476 0.8511 1.2840 1.2863 4.3493 4.3523 5.6378 5.6731 6.3019 6.3384 6.3655 6.3734 k = 0.3798 0.2193 0.5967 ( 4113 PWs) bands (ev): -22.1555 -22.1555 -20.8509 -20.8509 -16.2769 -16.2686 -16.0017 -15.9913 -15.9870 -15.9859 -10.0032 -10.0030 -6.8851 -6.8660 -6.0511 -6.0435 -6.0247 -6.0226 -5.6423 -5.6354 -4.7979 -4.7797 -4.7326 -4.7162 -0.7860 -0.7851 -0.4638 -0.4574 -0.2585 -0.2551 -0.0303 -0.0279 0.1509 0.1516 0.8366 0.8400 0.8480 0.8518 1.2769 1.2792 4.3624 4.3655 5.6248 5.6591 6.3105 6.3456 6.3737 6.3812 k = 0.3750 0.2165 0.6124 ( 4103 PWs) bands (ev): -22.1555 -22.1555 -20.8505 -20.8505 -16.2780 -16.2699 -16.0018 -15.9917 -15.9871 -15.9861 -9.9990 -9.9987 -6.8850 -6.8662 -6.0511 -6.0431 -6.0243 -6.0225 -5.6482 -5.6410 -4.7951 -4.7765 -4.7310 -4.7154 -0.7811 -0.7801 -0.4753 -0.4690 -0.2555 -0.2521 -0.0364 -0.0341 0.1471 0.1478 0.8335 0.8389 0.8598 0.8657 1.2709 1.2733 4.3720 4.3753 5.6125 5.6458 6.3183 6.3520 6.3807 6.3879 k = 0.6250-0.0722 0.4082 ( 4103 PWs) bands (ev): -22.1555 -22.1555 -20.8505 -20.8505 -16.2781 -16.2699 -16.0018 -15.9916 -15.9871 -15.9861 -9.9990 -9.9987 -6.8850 -6.8662 -6.0511 -6.0431 -6.0243 -6.0225 -5.6482 -5.6410 -4.7951 -4.7765 -4.7310 -4.7154 -0.7811 -0.7801 -0.4753 -0.4690 -0.2556 -0.2521 -0.0364 -0.0341 0.1470 0.1478 0.8335 0.8389 0.8598 0.8656 1.2710 1.2733 4.3720 4.3753 5.6125 5.6458 6.3183 6.3519 6.3807 6.3879 k = 0.6167-0.0866 0.4082 ( 4113 PWs) bands (ev): -22.1556 -22.1556 -20.8501 -20.8501 -16.2795 -16.2717 -16.0018 -15.9922 -15.9873 -15.9864 -9.9933 -9.9930 -6.8847 -6.8666 -6.0510 -6.0424 -6.0238 -6.0222 -5.6569 -5.6494 -4.7907 -4.7716 -4.7286 -4.7148 -0.7719 -0.7708 -0.4940 -0.4880 -0.2498 -0.2463 -0.0473 -0.0452 0.1385 0.1394 0.8282 0.8334 0.8879 0.8935 1.2617 1.2640 4.3847 4.3881 5.5917 5.6230 6.3308 6.3619 6.3915 6.3981 k = 0.6083-0.1010 0.4082 ( 4121 PWs) bands (ev): -22.1556 -22.1556 -20.8496 -20.8496 -16.2806 -16.2731 -16.0018 -15.9927 -15.9874 -15.9867 -9.9883 -9.9881 -6.8844 -6.8670 -6.0507 -6.0417 -6.0231 -6.0219 -5.6650 -5.6572 -4.7866 -4.7670 -4.7263 -4.7142 -0.7620 -0.7608 -0.5120 -0.5062 -0.2443 -0.2407 -0.0593 -0.0574 0.1299 0.1308 0.8236 0.8284 0.9177 0.9230 1.2527 1.2549 4.3954 4.3989 5.5710 5.6002 6.3430 6.3715 6.4017 6.4075 k = 0.6000-0.1155 0.4082 ( 4119 PWs) bands (ev): -22.1557 -22.1557 -20.8492 -20.8492 -16.2814 -16.2744 -16.0018 -15.9933 -15.9876 -15.9870 -9.9841 -9.9839 -6.8840 -6.8675 -6.0502 -6.0411 -6.0224 -6.0214 -5.6724 -5.6646 -4.7827 -4.7629 -4.7241 -4.7138 -0.7513 -0.7502 -0.5290 -0.5236 -0.2388 -0.2352 -0.0723 -0.0706 0.1212 0.1221 0.8196 0.8242 0.9483 0.9533 1.2440 1.2461 4.4043 4.4078 5.5506 5.5778 6.3546 6.3806 6.4112 6.4164 k = 0.5917-0.1299 0.4082 ( 4123 PWs) bands (ev): -22.1558 -22.1558 -20.8489 -20.8489 -16.2821 -16.2755 -16.0017 -15.9938 -15.9877 -15.9873 -9.9805 -9.9804 -6.8836 -6.8681 -6.0497 -6.0405 -6.0216 -6.0209 -5.6792 -5.6714 -4.7791 -4.7593 -4.7219 -4.7134 -0.7403 -0.7391 -0.5450 -0.5399 -0.2336 -0.2300 -0.0858 -0.0843 0.1125 0.1135 0.8165 0.8208 0.9790 0.9837 1.2358 1.2378 4.4114 4.4149 5.5309 5.5559 6.3657 6.3892 6.4201 6.4246 k = 0.5833-0.1443 0.4082 ( 4127 PWs) bands (ev): -22.1559 -22.1559 -20.8486 -20.8486 -16.2825 -16.2764 -16.0017 -15.9944 -15.9879 -15.9875 -9.9775 -9.9774 -6.8832 -6.8687 -6.0490 -6.0400 -6.0208 -6.0203 -5.6853 -5.6778 -4.7757 -4.7561 -4.7198 -4.7130 -0.7289 -0.7277 -0.5599 -0.5552 -0.2286 -0.2250 -0.0995 -0.0983 0.1039 0.1049 0.8141 0.8180 1.0093 1.0137 1.2280 1.2299 4.4168 4.4202 5.5121 5.5350 6.3762 6.3970 6.4284 6.4322 k = 0.5750-0.1588 0.4082 ( 4122 PWs) bands (ev): -22.1560 -22.1560 -20.8483 -20.8483 -16.2828 -16.2771 -16.0015 -15.9949 -15.9880 -15.9877 -9.9750 -9.9749 -6.8827 -6.8694 -6.0482 -6.0395 -6.0200 -6.0197 -5.6909 -5.6837 -4.7726 -4.7535 -4.7178 -4.7126 -0.7175 -0.7163 -0.5737 -0.5693 -0.2239 -0.2203 -0.1131 -0.1122 0.0956 0.0967 0.8123 0.8159 1.0386 1.0426 1.2207 1.2224 4.4207 4.4240 5.4946 5.5153 6.3859 6.4042 6.4361 6.4392 k = 0.5667-0.1732 0.4082 ( 4128 PWs) bands (ev): -22.1560 -22.1560 -20.8480 -20.8480 -16.2829 -16.2778 -16.0014 -15.9954 -15.9881 -15.9879 -9.9730 -9.9729 -6.8821 -6.8701 -6.0474 -6.0391 -6.0192 -6.0190 -5.6958 -5.6891 -4.7697 -4.7515 -4.7160 -4.7121 -0.7062 -0.7051 -0.5861 -0.5822 -0.2196 -0.2160 -0.1262 -0.1257 0.0877 0.0887 0.8110 0.8143 1.0664 1.0701 1.2140 1.2156 4.4234 4.4264 5.4785 5.4970 6.3947 6.4106 6.4431 6.4455 k = 0.5583-0.1876 0.4082 ( 4116 PWs) bands (ev): -22.1561 -22.1561 -20.8478 -20.8478 -16.2829 -16.2784 -16.0012 -15.9960 -15.9883 -15.9881 -9.9714 -9.9713 -6.8815 -6.8708 -6.0464 -6.0388 -6.0184 -6.0184 -5.7002 -5.6940 -4.7669 -4.7501 -4.7143 -4.7115 -0.6952 -0.6942 -0.5972 -0.5938 -0.2158 -0.2122 -0.1385 -0.1384 0.0803 0.0813 0.8101 0.8131 1.0923 1.0956 1.2079 1.2093 4.4249 4.4277 5.4641 5.4803 6.4027 6.4162 6.4494 6.4513 k = 0.5500-0.2021 0.4082 ( 4120 PWs) bands (ev): -22.1562 -22.1562 -20.8476 -20.8476 -16.2828 -16.2788 -16.0010 -15.9965 -15.9884 -15.9883 -9.9701 -9.9700 -6.8809 -6.8715 -6.0454 -6.0387 -6.0177 -6.0177 -5.7039 -5.6983 -4.7644 -4.7492 -4.7128 -4.7109 -0.6849 -0.6840 -0.6070 -0.6040 -0.2127 -0.2091 -0.1499 -0.1497 0.0735 0.0744 0.8097 0.8122 1.1157 1.1186 1.2026 1.2038 4.4256 4.4281 5.4515 5.4654 6.4097 6.4210 6.4551 6.4564 k = 0.5417-0.2165 0.4082 ( 4124 PWs) bands (ev): -22.1563 -22.1563 -20.8474 -20.8474 -16.2826 -16.2793 -16.0008 -15.9970 -15.9885 -15.9884 -9.9691 -9.9690 -6.8802 -6.8723 -6.0444 -6.0386 -6.0171 -6.0171 -5.7069 -5.7022 -4.7620 -4.7488 -4.7114 -4.7102 -0.6755 -0.6746 -0.6153 -0.6128 -0.2104 -0.2070 -0.1597 -0.1591 0.0675 0.0683 0.8094 0.8116 1.1363 1.1388 1.1980 1.1989 4.4257 4.4279 5.4408 5.4524 6.4157 6.4249 6.4599 6.4608 k = 0.5333-0.2309 0.4082 ( 4124 PWs) bands (ev): -22.1563 -22.1563 -20.8473 -20.8473 -16.2824 -16.2797 -16.0005 -15.9974 -15.9886 -15.9885 -9.9683 -9.9683 -6.8795 -6.8731 -6.0435 -6.0387 -6.0166 -6.0166 -5.7094 -5.7055 -4.7597 -4.7488 -4.7103 -4.7096 -0.6672 -0.6665 -0.6221 -0.6201 -0.2093 -0.2062 -0.1673 -0.1666 0.0623 0.0630 0.8094 0.8111 1.1537 1.1558 1.1943 1.1949 4.4255 4.4273 5.4322 5.4415 6.4208 6.4279 6.4639 6.4645 k = 0.5250-0.2454 0.4082 ( 4120 PWs) bands (ev): -22.1564 -22.1564 -20.8472 -20.8472 -16.2821 -16.2801 -16.0002 -15.9979 -15.9886 -15.9886 -9.9678 -9.9678 -6.8788 -6.8739 -6.0425 -6.0389 -6.0161 -6.0161 -5.7111 -5.7081 -4.7577 -4.7493 -4.7095 -4.7091 -0.6604 -0.6598 -0.6273 -0.6259 -0.2092 -0.2066 -0.1725 -0.1717 0.0582 0.0588 0.8095 0.8108 1.1674 1.1692 1.1915 1.1918 4.4251 4.4264 5.4257 5.4327 6.4249 6.4302 6.4671 6.4674 k = 0.5167-0.2598 0.4082 ( 4116 PWs) bands (ev): -22.1564 -22.1564 -20.8471 -20.8471 -16.2818 -16.2804 -15.9999 -15.9983 -15.9887 -15.9887 -9.9674 -9.9674 -6.8780 -6.8748 -6.0416 -6.0392 -6.0158 -6.0158 -5.7123 -5.7102 -4.7557 -4.7500 -4.7088 -4.7086 -0.6554 -0.6549 -0.6310 -0.6301 -0.2098 -0.2080 -0.1754 -0.1748 0.0552 0.0556 0.8097 0.8106 1.1771 1.1786 1.1898 1.1899 4.4247 4.4256 5.4213 5.4260 6.4281 6.4315 6.4694 6.4696 k = 0.5083-0.2742 0.4082 ( 4104 PWs) bands (ev): -22.1564 -22.1564 -20.8471 -20.8471 -16.2814 -16.2808 -15.9995 -15.9987 -15.9887 -15.9887 -9.9672 -9.9672 -6.8772 -6.8756 -6.0409 -6.0396 -6.0156 -6.0156 -5.7127 -5.7117 -4.7540 -4.7511 -4.7084 -4.7084 -0.6522 -0.6519 -0.6332 -0.6327 -0.2104 -0.2095 -0.1766 -0.1763 0.0534 0.0536 0.8099 0.8104 1.1823 1.1832 1.1896 1.1898 4.4246 4.4250 5.4192 5.4215 6.4303 6.4320 6.4708 6.4709 k = 0.5000-0.2887 0.4082 ( 4088 PWs) bands (ev): -22.1564 -22.1564 -20.8470 -20.8470 -16.2811 -16.2811 -15.9991 -15.9991 -15.9887 -15.9887 -9.9671 -9.9671 -6.8764 -6.8764 -6.0402 -6.0402 -6.0155 -6.0155 -5.7125 -5.7125 -4.7524 -4.7524 -4.7083 -4.7083 -0.6510 -0.6510 -0.6337 -0.6337 -0.2103 -0.2103 -0.1769 -0.1769 0.0529 0.0529 0.8101 0.8101 1.1838 1.1838 1.1903 1.1903 4.4247 4.4247 5.4193 5.4193 6.4316 6.4316 6.4713 6.4713 Writing output data file RbClO4.save init_run : 0.94s CPU 0.56s WALL ( 1 calls) electrons : 225.18s CPU 142.19s WALL ( 1 calls) Called by init_run: wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) potinit : 0.12s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 225.17s CPU 142.18s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.22s CPU 0.13s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.30s WALL ( 280 calls) cegterg : 197.04s CPU 125.62s WALL ( 280 calls) Called by sum_band: Called by *egterg: h_psi : 147.49s CPU 86.94s WALL ( 4111 calls) s_psi : 6.10s CPU 3.62s WALL ( 4111 calls) g_psi : 0.30s CPU 0.18s WALL ( 3551 calls) cdiaghg : 48.06s CPU 35.09s WALL ( 3831 calls) cegterg:over : 7.60s CPU 4.99s WALL ( 3551 calls) cegterg:upda : 5.61s CPU 3.90s WALL ( 3551 calls) cegterg:last : 2.86s CPU 2.04s WALL ( 840 calls) cdiaghg:chol : 2.67s CPU 1.99s WALL ( 3831 calls) cdiaghg:inve : 1.81s CPU 1.31s WALL ( 3831 calls) cdiaghg:para : 2.74s CPU 2.01s WALL ( 7662 calls) Called by h_psi: h_psi:vloc : 132.48s CPU 77.48s WALL ( 4111 calls) h_psi:vnl : 14.78s CPU 9.29s WALL ( 4111 calls) add_vuspsi : 8.19s CPU 4.98s WALL ( 4111 calls) General routines calbec : 6.57s CPU 4.30s WALL ( 4111 calls) fft : 0.02s CPU 0.02s WALL ( 19 calls) ffts : 0.02s CPU 0.01s WALL ( 4 calls) fftw : 124.84s CPU 72.68s WALL ( 573364 calls) interpolate : 0.02s CPU 0.01s WALL ( 4 calls) davcio : 0.31s CPU 0.67s WALL ( 560 calls) Parallel routines fft_scatter : 48.39s CPU 30.06s WALL ( 573387 calls) PWSCF : 3m59.25s CPU 2m45.65s WALL This run was terminated on: 15:45:24 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. 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