Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 9:20 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./Rb2S.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 k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 52 32 9 1481 710 110 Max 53 33 11 1484 725 113 Sum 1879 1159 337 53377 25821 4015 bravais-lattice index = 14 lattice parameter (alat) = 10.2222 a.u. unit-cell volume = 755.3023 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 259.0000 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 S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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. # 2 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 S 6.00 32.06500 S( 1.00) Rb 9.00 85.46780 Rb( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 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: 53377 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 25821 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 184, 32) NL pseudopotentials 0.14 Mb ( 92, 102) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1483) G-vector shells 0.00 Mb ( 414) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.36 Mb ( 184, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.10 Mb ( 102, 2, 32) Check: negative/imaginary core charge= -0.000003 0.000000 The potential is recalculated from file : ./Rb2S.save/charge-density.dat Starting wfc are 40 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.3 secs Computing kpt #: 2 total cpu time spent up to now is 2.7 secs Computing kpt #: 3 total cpu time spent up to now is 3.1 secs Computing kpt #: 4 total cpu time spent up to now is 3.5 secs Computing kpt #: 5 total cpu time spent up to now is 3.9 secs Computing kpt #: 6 total cpu time spent up to now is 4.2 secs Computing kpt #: 7 total cpu time spent up to now is 4.6 secs Computing kpt #: 8 total cpu time spent up to now is 4.9 secs Computing kpt #: 9 total cpu time spent up to now is 5.2 secs Computing kpt #: 10 total cpu time spent up to now is 5.5 secs Computing kpt #: 11 total cpu time spent up to now is 5.9 secs Computing kpt #: 12 total cpu time spent up to now is 6.3 secs Computing kpt #: 13 total cpu time spent up to now is 6.6 secs Computing kpt #: 14 total cpu time spent up to now is 7.0 secs Computing kpt #: 15 total cpu time spent up to now is 7.3 secs Computing kpt #: 16 total cpu time spent up to now is 7.7 secs Computing kpt #: 17 total cpu time spent up to now is 8.1 secs Computing kpt #: 18 total cpu time spent up to now is 8.6 secs Computing kpt #: 19 total cpu time spent up to now is 9.1 secs Computing kpt #: 20 total cpu time spent up to now is 9.5 secs Computing kpt #: 21 total cpu time spent up to now is 9.8 secs Computing kpt #: 22 total cpu time spent up to now is 10.1 secs Computing kpt #: 23 total cpu time spent up to now is 10.4 secs Computing kpt #: 24 total cpu time spent up to now is 10.7 secs Computing kpt #: 25 total cpu time spent up to now is 11.0 secs Computing kpt #: 26 total cpu time spent up to now is 11.3 secs Computing kpt #: 27 total cpu time spent up to now is 11.6 secs Computing kpt #: 28 total cpu time spent up to now is 11.8 secs Computing kpt #: 29 total cpu time spent up to now is 12.1 secs Computing kpt #: 30 total cpu time spent up to now is 12.5 secs Computing kpt #: 31 total cpu time spent up to now is 12.8 secs Computing kpt #: 32 total cpu time spent up to now is 13.1 secs Computing kpt #: 33 total cpu time spent up to now is 13.4 secs Computing kpt #: 34 total cpu time spent up to now is 13.7 secs Computing kpt #: 35 total cpu time spent up to now is 14.0 secs Computing kpt #: 36 total cpu time spent up to now is 14.3 secs Computing kpt #: 37 total cpu time spent up to now is 14.6 secs Computing kpt #: 38 total cpu time spent up to now is 14.9 secs Computing kpt #: 39 total cpu time spent up to now is 15.2 secs Computing kpt #: 40 total cpu time spent up to now is 15.5 secs Computing kpt #: 41 total cpu time spent up to now is 15.7 secs Computing kpt #: 42 total cpu time spent up to now is 16.0 secs Computing kpt #: 43 total cpu time spent up to now is 16.3 secs Computing kpt #: 44 total cpu time spent up to now is 16.6 secs Computing kpt #: 45 total cpu time spent up to now is 16.9 secs Computing kpt #: 46 total cpu time spent up to now is 17.2 secs Computing kpt #: 47 total cpu time spent up to now is 17.5 secs Computing kpt #: 48 total cpu time spent up to now is 17.8 secs Computing kpt #: 49 total cpu time spent up to now is 18.1 secs Computing kpt #: 50 total cpu time spent up to now is 18.4 secs Computing kpt #: 51 total cpu time spent up to now is 18.7 secs Computing kpt #: 52 total cpu time spent up to now is 19.0 secs Computing kpt #: 53 total cpu time spent up to now is 19.3 secs Computing kpt #: 54 total cpu time spent up to now is 19.6 secs Computing kpt #: 55 total cpu time spent up to now is 19.9 secs Computing kpt #: 56 total cpu time spent up to now is 20.3 secs Computing kpt #: 57 total cpu time spent up to now is 20.6 secs Computing kpt #: 58 total cpu time spent up to now is 20.9 secs Computing kpt #: 59 total cpu time spent up to now is 21.2 secs Computing kpt #: 60 total cpu time spent up to now is 21.5 secs Computing kpt #: 61 total cpu time spent up to now is 21.8 secs Computing kpt #: 62 total cpu time spent up to now is 22.1 secs Computing kpt #: 63 total cpu time spent up to now is 22.4 secs Computing kpt #: 64 total cpu time spent up to now is 22.6 secs Computing kpt #: 65 total cpu time spent up to now is 22.9 secs Computing kpt #: 66 total cpu time spent up to now is 23.2 secs Computing kpt #: 67 total cpu time spent up to now is 23.4 secs Computing kpt #: 68 total cpu time spent up to now is 23.7 secs Computing kpt #: 69 total cpu time spent up to now is 24.0 secs Computing kpt #: 70 total cpu time spent up to now is 24.2 secs Computing kpt #: 71 total cpu time spent up to now is 24.5 secs Computing kpt #: 72 total cpu time spent up to now is 24.8 secs Computing kpt #: 73 total cpu time spent up to now is 25.1 secs Computing kpt #: 74 total cpu time spent up to now is 25.4 secs Computing kpt #: 75 total cpu time spent up to now is 25.7 secs Computing kpt #: 76 total cpu time spent up to now is 26.0 secs Computing kpt #: 77 total cpu time spent up to now is 26.3 secs Computing kpt #: 78 total cpu time spent up to now is 26.7 secs Computing kpt #: 79 total cpu time spent up to now is 27.0 secs Computing kpt #: 80 total cpu time spent up to now is 27.3 secs Computing kpt #: 81 total cpu time spent up to now is 27.6 secs Computing kpt #: 82 total cpu time spent up to now is 27.9 secs Computing kpt #: 83 total cpu time spent up to now is 28.3 secs Computing kpt #: 84 total cpu time spent up to now is 28.5 secs Computing kpt #: 85 total cpu time spent up to now is 28.8 secs Computing kpt #: 86 total cpu time spent up to now is 29.0 secs Computing kpt #: 87 total cpu time spent up to now is 29.3 secs Computing kpt #: 88 total cpu time spent up to now is 29.5 secs Computing kpt #: 89 total cpu time spent up to now is 29.8 secs Computing kpt #: 90 total cpu time spent up to now is 30.0 secs Computing kpt #: 91 total cpu time spent up to now is 30.3 secs Computing kpt #: 92 total cpu time spent up to now is 30.5 secs Computing kpt #: 93 total cpu time spent up to now is 30.8 secs Computing kpt #: 94 total cpu time spent up to now is 31.0 secs Computing kpt #: 95 total cpu time spent up to now is 31.3 secs Computing kpt #: 96 total cpu time spent up to now is 31.5 secs Computing kpt #: 97 total cpu time spent up to now is 31.8 secs Computing kpt #: 98 total cpu time spent up to now is 32.2 secs Computing kpt #: 99 total cpu time spent up to now is 32.5 secs Computing kpt #: 100 total cpu time spent up to now is 32.9 secs Computing kpt #: 101 total cpu time spent up to now is 33.2 secs Computing kpt #: 102 total cpu time spent up to now is 33.5 secs Computing kpt #: 103 total cpu time spent up to now is 33.8 secs Computing kpt #: 104 total cpu time spent up to now is 34.2 secs Computing kpt #: 105 total cpu time spent up to now is 34.5 secs Computing kpt #: 106 total cpu time spent up to now is 34.8 secs Computing kpt #: 107 total cpu time spent up to now is 35.1 secs Computing kpt #: 108 total cpu time spent up to now is 35.4 secs Computing kpt #: 109 total cpu time spent up to now is 35.7 secs Computing kpt #: 110 total cpu time spent up to now is 36.0 secs Computing kpt #: 111 total cpu time spent up to now is 36.3 secs Computing kpt #: 112 total cpu time spent up to now is 36.6 secs Computing kpt #: 113 total cpu time spent up to now is 36.9 secs Computing kpt #: 114 total cpu time spent up to now is 37.2 secs Computing kpt #: 115 total cpu time spent up to now is 37.5 secs Computing kpt #: 116 total cpu time spent up to now is 37.8 secs Computing kpt #: 117 total cpu time spent up to now is 38.1 secs Computing kpt #: 118 total cpu time spent up to now is 38.4 secs Computing kpt #: 119 total cpu time spent up to now is 38.7 secs Computing kpt #: 120 total cpu time spent up to now is 39.1 secs Computing kpt #: 121 total cpu time spent up to now is 39.4 secs Computing kpt #: 122 total cpu time spent up to now is 39.7 secs Computing kpt #: 123 total cpu time spent up to now is 40.0 secs Computing kpt #: 124 total cpu time spent up to now is 40.4 secs Computing kpt #: 125 total cpu time spent up to now is 40.7 secs Computing kpt #: 126 total cpu time spent up to now is 41.1 secs Computing kpt #: 127 total cpu time spent up to now is 41.4 secs Computing kpt #: 128 total cpu time spent up to now is 41.8 secs Computing kpt #: 129 total cpu time spent up to now is 42.1 secs Computing kpt #: 130 total cpu time spent up to now is 44.1 secs Computing kpt #: 131 total cpu time spent up to now is 44.4 secs Computing kpt #: 132 total cpu time spent up to now is 44.7 secs Computing kpt #: 133 total cpu time spent up to now is 45.0 secs Computing kpt #: 134 total cpu time spent up to now is 45.3 secs Computing kpt #: 135 total cpu time spent up to now is 45.6 secs Computing kpt #: 136 total cpu time spent up to now is 45.9 secs Computing kpt #: 137 total cpu time spent up to now is 46.1 secs Computing kpt #: 138 total cpu time spent up to now is 46.4 secs Computing kpt #: 139 total cpu time spent up to now is 46.6 secs Computing kpt #: 140 total cpu time spent up to now is 46.9 secs Computing kpt #: 141 total cpu time spent up to now is 47.1 secs Computing kpt #: 142 total cpu time spent up to now is 47.4 secs Computing kpt #: 143 total cpu time spent up to now is 48.2 secs Computing kpt #: 144 total cpu time spent up to now is 48.4 secs Computing kpt #: 145 total cpu time spent up to now is 48.7 secs Computing kpt #: 146 total cpu time spent up to now is 48.9 secs Computing kpt #: 147 total cpu time spent up to now is 49.2 secs Computing kpt #: 148 total cpu time spent up to now is 49.4 secs Computing kpt #: 149 total cpu time spent up to now is 49.6 secs Computing kpt #: 150 total cpu time spent up to now is 49.9 secs Computing kpt #: 151 total cpu time spent up to now is 50.2 secs Computing kpt #: 152 total cpu time spent up to now is 50.4 secs Computing kpt #: 153 total cpu time spent up to now is 50.7 secs Computing kpt #: 154 total cpu time spent up to now is 50.9 secs Computing kpt #: 155 total cpu time spent up to now is 51.2 secs Computing kpt #: 156 total cpu time spent up to now is 51.4 secs Computing kpt #: 157 total cpu time spent up to now is 51.7 secs Computing kpt #: 158 total cpu time spent up to now is 51.9 secs Computing kpt #: 159 total cpu time spent up to now is 52.2 secs Computing kpt #: 160 total cpu time spent up to now is 52.4 secs Computing kpt #: 161 total cpu time spent up to now is 52.7 secs Computing kpt #: 162 total cpu time spent up to now is 52.9 secs Computing kpt #: 163 total cpu time spent up to now is 53.2 secs Computing kpt #: 164 total cpu time spent up to now is 53.4 secs Computing kpt #: 165 total cpu time spent up to now is 53.7 secs Computing kpt #: 166 total cpu time spent up to now is 53.9 secs Computing kpt #: 167 total cpu time spent up to now is 54.2 secs Computing kpt #: 168 total cpu time spent up to now is 54.4 secs Computing kpt #: 169 total cpu time spent up to now is 54.7 secs Computing kpt #: 170 total cpu time spent up to now is 54.9 secs Computing kpt #: 171 total cpu time spent up to now is 55.2 secs Computing kpt #: 172 total cpu time spent up to now is 55.4 secs Computing kpt #: 173 total cpu time spent up to now is 55.7 secs Computing kpt #: 174 total cpu time spent up to now is 55.9 secs Computing kpt #: 175 total cpu time spent up to now is 56.2 secs Computing kpt #: 176 total cpu time spent up to now is 56.4 secs Computing kpt #: 177 total cpu time spent up to now is 56.7 secs Computing kpt #: 178 total cpu time spent up to now is 56.9 secs Computing kpt #: 179 total cpu time spent up to now is 57.2 secs Computing kpt #: 180 total cpu time spent up to now is 57.4 secs Computing kpt #: 181 total cpu time spent up to now is 57.7 secs Computing kpt #: 182 total cpu time spent up to now is 58.0 secs Computing kpt #: 183 total cpu time spent up to now is 58.2 secs Computing kpt #: 184 total cpu time spent up to now is 58.5 secs Computing kpt #: 185 total cpu time spent up to now is 58.8 secs Computing kpt #: 186 total cpu time spent up to now is 59.1 secs Computing kpt #: 187 total cpu time spent up to now is 59.4 secs Computing kpt #: 188 total cpu time spent up to now is 59.7 secs Computing kpt #: 189 total cpu time spent up to now is 60.0 secs Computing kpt #: 190 total cpu time spent up to now is 60.4 secs Computing kpt #: 191 total cpu time spent up to now is 60.7 secs Computing kpt #: 192 total cpu time spent up to now is 61.0 secs Computing kpt #: 193 total cpu time spent up to now is 61.3 secs Computing kpt #: 194 total cpu time spent up to now is 61.7 secs Computing kpt #: 195 total cpu time spent up to now is 62.0 secs Computing kpt #: 196 total cpu time spent up to now is 62.3 secs Computing kpt #: 197 total cpu time spent up to now is 62.6 secs Computing kpt #: 198 total cpu time spent up to now is 62.9 secs Computing kpt #: 199 total cpu time spent up to now is 63.2 secs Computing kpt #: 200 total cpu time spent up to now is 63.4 secs Computing kpt #: 201 total cpu time spent up to now is 63.7 secs Computing kpt #: 202 total cpu time spent up to now is 64.0 secs Computing kpt #: 203 total cpu time spent up to now is 64.3 secs Computing kpt #: 204 total cpu time spent up to now is 64.5 secs Computing kpt #: 205 total cpu time spent up to now is 64.8 secs Computing kpt #: 206 total cpu time spent up to now is 65.0 secs Computing kpt #: 207 total cpu time spent up to now is 65.3 secs Computing kpt #: 208 total cpu time spent up to now is 65.6 secs Computing kpt #: 209 total cpu time spent up to now is 65.8 secs Computing kpt #: 210 total cpu time spent up to now is 66.1 secs Computing kpt #: 211 total cpu time spent up to now is 66.3 secs Computing kpt #: 212 total cpu time spent up to now is 66.6 secs Computing kpt #: 213 total cpu time spent up to now is 66.8 secs Computing kpt #: 214 total cpu time spent up to now is 67.1 secs Computing kpt #: 215 total cpu time spent up to now is 67.4 secs Computing kpt #: 216 total cpu time spent up to now is 67.6 secs Computing kpt #: 217 total cpu time spent up to now is 67.9 secs Computing kpt #: 218 total cpu time spent up to now is 68.1 secs Computing kpt #: 219 total cpu time spent up to now is 68.4 secs Computing kpt #: 220 total cpu time spent up to now is 68.7 secs Computing kpt #: 221 total cpu time spent up to now is 68.9 secs Computing kpt #: 222 total cpu time spent up to now is 69.2 secs Computing kpt #: 223 total cpu time spent up to now is 69.4 secs Computing kpt #: 224 total cpu time spent up to now is 69.7 secs Computing kpt #: 225 total cpu time spent up to now is 69.9 secs Computing kpt #: 226 total cpu time spent up to now is 70.2 secs Computing kpt #: 227 total cpu time spent up to now is 70.4 secs Computing kpt #: 228 total cpu time spent up to now is 70.7 secs Computing kpt #: 229 total cpu time spent up to now is 70.9 secs Computing kpt #: 230 total cpu time spent up to now is 71.2 secs Computing kpt #: 231 total cpu time spent up to now is 71.4 secs Computing kpt #: 232 total cpu time spent up to now is 71.7 secs Computing kpt #: 233 total cpu time spent up to now is 71.9 secs Computing kpt #: 234 total cpu time spent up to now is 72.2 secs Computing kpt #: 235 total cpu time spent up to now is 72.4 secs Computing kpt #: 236 total cpu time spent up to now is 72.7 secs Computing kpt #: 237 total cpu time spent up to now is 72.9 secs Computing kpt #: 238 total cpu time spent up to now is 73.2 secs Computing kpt #: 239 total cpu time spent up to now is 73.4 secs Computing kpt #: 240 total cpu time spent up to now is 73.7 secs Computing kpt #: 241 total cpu time spent up to now is 73.9 secs Computing kpt #: 242 total cpu time spent up to now is 74.2 secs Computing kpt #: 243 total cpu time spent up to now is 74.4 secs Computing kpt #: 244 total cpu time spent up to now is 74.7 secs Computing kpt #: 245 total cpu time spent up to now is 74.9 secs Computing kpt #: 246 total cpu time spent up to now is 75.2 secs Computing kpt #: 247 total cpu time spent up to now is 75.4 secs Computing kpt #: 248 total cpu time spent up to now is 75.7 secs Computing kpt #: 249 total cpu time spent up to now is 75.9 secs Computing kpt #: 250 total cpu time spent up to now is 76.2 secs Computing kpt #: 251 total cpu time spent up to now is 76.4 secs Computing kpt #: 252 total cpu time spent up to now is 76.7 secs Computing kpt #: 253 total cpu time spent up to now is 76.9 secs Computing kpt #: 254 total cpu time spent up to now is 77.2 secs Computing kpt #: 255 total cpu time spent up to now is 77.4 secs Computing kpt #: 256 total cpu time spent up to now is 77.9 secs Computing kpt #: 257 total cpu time spent up to now is 78.2 secs Computing kpt #: 258 total cpu time spent up to now is 78.5 secs Computing kpt #: 259 total cpu time spent up to now is 78.8 secs Computing kpt #: 260 total cpu time spent up to now is 79.1 secs Computing kpt #: 261 total cpu time spent up to now is 79.4 secs Computing kpt #: 262 total cpu time spent up to now is 79.7 secs Computing kpt #: 263 total cpu time spent up to now is 80.0 secs Computing kpt #: 264 total cpu time spent up to now is 80.3 secs Computing kpt #: 265 total cpu time spent up to now is 80.7 secs Computing kpt #: 266 total cpu time spent up to now is 81.0 secs Computing kpt #: 267 total cpu time spent up to now is 81.3 secs Computing kpt #: 268 total cpu time spent up to now is 81.6 secs Computing kpt #: 269 total cpu time spent up to now is 81.9 secs Computing kpt #: 270 total cpu time spent up to now is 82.2 secs Computing kpt #: 271 total cpu time spent up to now is 83.2 secs Computing kpt #: 272 total cpu time spent up to now is 83.5 secs Computing kpt #: 273 total cpu time spent up to now is 83.8 secs Computing kpt #: 274 total cpu time spent up to now is 84.1 secs Computing kpt #: 275 total cpu time spent up to now is 84.4 secs Computing kpt #: 276 total cpu time spent up to now is 84.7 secs Computing kpt #: 277 total cpu time spent up to now is 85.0 secs Computing kpt #: 278 total cpu time spent up to now is 85.3 secs Computing kpt #: 279 total cpu time spent up to now is 85.5 secs Computing kpt #: 280 total cpu time spent up to now is 85.8 secs ethr = 4.17E-08, avg # of iterations = 22.5 total cpu time spent up to now is 85.8 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3215 PWs) bands (ev): -22.6047 -22.6047 -22.4686 -22.4686 -7.4648 -7.4648 -7.0773 -7.0773 -6.6225 -6.6225 -6.6225 -6.6225 -6.1826 -6.1826 -6.1826 -6.1826 -6.1142 -6.1142 3.1013 3.1013 3.1719 3.1719 3.1719 3.1719 5.6993 5.6993 8.2759 8.2759 8.2759 8.2759 10.3447 10.3447 k = 0.0119-0.0069 0.0097 ( 3235 PWs) bands (ev): -22.6047 -22.6047 -22.4686 -22.4686 -7.4647 -7.4647 -7.0778 -7.0778 -6.6227 -6.6227 -6.6220 -6.6220 -6.1933 -6.1933 -6.1825 -6.1825 -6.1035 -6.1035 3.1013 3.1013 3.1711 3.1711 3.1725 3.1725 5.7036 5.7036 8.2765 8.2765 8.2770 8.2770 10.3435 10.3435 k = 0.0238-0.0137 0.0194 ( 3215 PWs) bands (ev): -22.6045 -22.6045 -22.4688 -22.4688 -7.4643 -7.4643 -7.0795 -7.0795 -6.6232 -6.6232 -6.6207 -6.6207 -6.2157 -6.2157 -6.1822 -6.1822 -6.0811 -6.0811 3.1012 3.1012 3.1692 3.1692 3.1743 3.1743 5.7163 5.7163 8.2781 8.2781 8.2803 8.2803 10.3396 10.3396 k = 0.0357-0.0206 0.0292 ( 3219 PWs) bands (ev): -22.6041 -22.6041 -22.4691 -22.4691 -7.4637 -7.4637 -7.0822 -7.0822 -6.6241 -6.6241 -6.6185 -6.6185 -6.2416 -6.2416 -6.1817 -6.1817 -6.0553 -6.0553 3.1003 3.1003 3.1665 3.1665 3.1773 3.1773 5.7373 5.7373 8.2807 8.2807 8.2858 8.2858 10.3319 10.3319 k = 0.0476-0.0275 0.0389 ( 3219 PWs) bands (ev): -22.6037 -22.6037 -22.4695 -22.4695 -7.4629 -7.4629 -7.0861 -7.0861 -6.6254 -6.6254 -6.6154 -6.6154 -6.2685 -6.2685 -6.1809 -6.1809 -6.0285 -6.0285 3.0980 3.0980 3.1642 3.1642 3.1815 3.1815 5.7665 5.7665 8.2838 8.2838 8.2935 8.2935 10.3190 10.3190 k = 0.0595-0.0344 0.0486 ( 3219 PWs) bands (ev): -22.6031 -22.6031 -22.4701 -22.4701 -7.4619 -7.4619 -7.0912 -7.0912 -6.6271 -6.6271 -6.6115 -6.6115 -6.2955 -6.2955 -6.1800 -6.1800 -6.0016 -6.0016 3.0933 3.0933 3.1634 3.1634 3.1869 3.1869 5.8036 5.8036 8.2871 8.2871 8.3034 8.3034 10.3011 10.3011 k = 0.0714-0.0412 0.0583 ( 3211 PWs) bands (ev): -22.6024 -22.6024 -22.4707 -22.4707 -7.4607 -7.4607 -7.0975 -7.0975 -6.6291 -6.6291 -6.6066 -6.6066 -6.3221 -6.3221 -6.1788 -6.1788 -5.9747 -5.9747 3.0854 3.0854 3.1650 3.1650 3.1934 3.1934 5.8481 5.8481 8.2900 8.2900 8.3154 8.3154 10.2800 10.2800 k = 0.0833-0.0481 0.0680 ( 3215 PWs) bands (ev): -22.6015 -22.6015 -22.4715 -22.4715 -7.4594 -7.4594 -7.1051 -7.1051 -6.6314 -6.6314 -6.6009 -6.6009 -6.3481 -6.3481 -6.1775 -6.1775 -5.9483 -5.9483 3.0744 3.0744 3.1692 3.1692 3.2009 3.2009 5.8997 5.8997 8.2917 8.2917 8.3296 8.3296 10.2576 10.2576 k = 0.0952-0.0550 0.0778 ( 3219 PWs) bands (ev): -22.6006 -22.6006 -22.4723 -22.4723 -7.4580 -7.4580 -7.1139 -7.1139 -6.6341 -6.6341 -6.5943 -6.5943 -6.3733 -6.3733 -6.1760 -6.1760 -5.9223 -5.9223 3.0609 3.0609 3.1757 3.1757 3.2096 3.2096 5.9580 5.9580 8.2917 8.2917 8.3459 8.3459 10.2359 10.2359 k = 0.1071-0.0619 0.0875 ( 3219 PWs) bands (ev): -22.5995 -22.5995 -22.4733 -22.4733 -7.4565 -7.4565 -7.1241 -7.1241 -6.6370 -6.6370 -6.5867 -6.5867 -6.3976 -6.3976 -6.1743 -6.1743 -5.8969 -5.8969 3.0454 3.0454 3.1841 3.1841 3.2191 3.2191 6.0226 6.0226 8.2891 8.2891 8.3643 8.3643 10.2168 10.2168 k = 0.1190-0.0687 0.0972 ( 3223 PWs) bands (ev): -22.5984 -22.5984 -22.4744 -22.4744 -7.4549 -7.4549 -7.1357 -7.1357 -6.6403 -6.6403 -6.5784 -6.5784 -6.4207 -6.4207 -6.1724 -6.1724 -5.8722 -5.8722 3.0286 3.0286 3.1942 3.1942 3.2297 3.2297 6.0929 6.0929 8.2831 8.2831 8.3848 8.3848 10.2018 10.2018 k = 0.1310-0.0756 0.1069 ( 3223 PWs) bands (ev): -22.5971 -22.5971 -22.4755 -22.4755 -7.4533 -7.4533 -7.1486 -7.1486 -6.6438 -6.6438 -6.5691 -6.5691 -6.4425 -6.4425 -6.1704 -6.1704 -5.8481 -5.8481 3.0109 3.0109 3.2056 3.2056 3.2410 3.2410 6.1686 6.1686 8.2730 8.2730 8.4073 8.4073 10.1924 10.1924 k = 0.1429-0.0825 0.1166 ( 3231 PWs) bands (ev): -22.5958 -22.5958 -22.4767 -22.4767 -7.4517 -7.4517 -7.1628 -7.1628 -6.6476 -6.6476 -6.5590 -6.5590 -6.4630 -6.4630 -6.1683 -6.1683 -5.8247 -5.8247 2.9928 2.9928 3.2181 3.2181 3.2532 3.2532 6.2490 6.2490 8.2583 8.2583 8.4318 8.4318 10.1901 10.1901 k = 0.1548-0.0894 0.1264 ( 3231 PWs) bands (ev): -22.5943 -22.5943 -22.4780 -22.4780 -7.4502 -7.4502 -7.1784 -7.1784 -6.6516 -6.6516 -6.5481 -6.5481 -6.4821 -6.4821 -6.1660 -6.1660 -5.8021 -5.8021 2.9745 2.9745 3.2316 3.2316 3.2661 3.2661 6.3337 6.3337 8.2387 8.2387 8.4582 8.4582 10.1957 10.1957 k = 0.1667-0.0962 0.1361 ( 3223 PWs) bands (ev): -22.5928 -22.5928 -22.4794 -22.4794 -7.4487 -7.4487 -7.1953 -7.1953 -6.6558 -6.6558 -6.5363 -6.5363 -6.4996 -6.4996 -6.1636 -6.1636 -5.7803 -5.7803 2.9563 2.9563 3.2460 3.2460 3.2796 3.2796 6.4222 6.4222 8.2142 8.2142 8.4866 8.4866 10.2100 10.2100 k = 0.1786-0.1031 0.1458 ( 3227 PWs) bands (ev): -22.5912 -22.5912 -22.4808 -22.4808 -7.4474 -7.4474 -7.2134 -7.2134 -6.6602 -6.6602 -6.5238 -6.5238 -6.5157 -6.5157 -6.1610 -6.1610 -5.7592 -5.7592 2.9384 2.9384 3.2611 3.2611 3.2936 3.2936 6.5136 6.5136 8.1850 8.1850 8.5168 8.5168 10.2331 10.2331 k = 0.1905-0.1100 0.1555 ( 3227 PWs) bands (ev): -22.5896 -22.5896 -22.4823 -22.4823 -7.4461 -7.4461 -7.2325 -7.2325 -6.6648 -6.6648 -6.5303 -6.5303 -6.5106 -6.5106 -6.1584 -6.1584 -5.7390 -5.7390 2.9210 2.9210 3.2767 3.2767 3.3081 3.3081 6.6074 6.6074 8.1520 8.1520 8.5487 8.5487 10.2650 10.2650 k = 0.2024-0.1168 0.1652 ( 3219 PWs) bands (ev): -22.5879 -22.5879 -22.4838 -22.4838 -7.4450 -7.4450 -7.2526 -7.2526 -6.6695 -6.6695 -6.5435 -6.5435 -6.4967 -6.4967 -6.1557 -6.1557 -5.7196 -5.7196 2.9042 2.9042 3.2929 3.2929 3.3230 3.3230 6.7026 6.7026 8.1162 8.1162 8.5824 8.5824 10.3043 10.3043 k = 0.2143-0.1237 0.1750 ( 3215 PWs) bands (ev): -22.5862 -22.5862 -22.4854 -22.4854 -7.4440 -7.4440 -7.2736 -7.2736 -6.6743 -6.6743 -6.5553 -6.5553 -6.4823 -6.4823 -6.1530 -6.1530 -5.7010 -5.7010 2.8883 2.8883 3.3094 3.3094 3.3382 3.3382 6.7980 6.7980 8.0791 8.0791 8.6177 8.6177 10.3192 10.3192 k = 0.2262-0.1306 0.1847 ( 3215 PWs) bands (ev): -22.5844 -22.5844 -22.4870 -22.4870 -7.4432 -7.4432 -7.2952 -7.2952 -6.6791 -6.6791 -6.5658 -6.5658 -6.4672 -6.4672 -6.1502 -6.1502 -5.6833 -5.6833 2.8732 2.8732 3.3261 3.3261 3.3535 3.3535 6.8919 6.8919 8.0428 8.0428 8.6546 8.6546 10.2579 10.2580 k = 0.2381-0.1375 0.1944 ( 3207 PWs) bands (ev): -22.5826 -22.5826 -22.4886 -22.4886 -7.4425 -7.4425 -7.3173 -7.3173 -6.6840 -6.6840 -6.5751 -6.5751 -6.4518 -6.4518 -6.1473 -6.1473 -5.6664 -5.6664 2.8590 2.8590 3.3430 3.3430 3.3690 3.3690 6.9821 6.9821 8.0102 8.0102 8.6928 8.6928 10.1174 10.1174 k = 0.2500-0.1443 0.2041 ( 3207 PWs) bands (ev): -22.5808 -22.5808 -22.4902 -22.4902 -7.4420 -7.4420 -7.3397 -7.3397 -6.6889 -6.6889 -6.5832 -6.5832 -6.4359 -6.4359 -6.1444 -6.1444 -5.6503 -5.6503 2.8459 2.8459 3.3600 3.3600 3.3845 3.3845 7.0653 7.0653 7.9849 7.9849 8.7324 8.7324 9.9802 9.9802 k = 0.2619-0.1512 0.2138 ( 3219 PWs) bands (ev): -22.5790 -22.5790 -22.4918 -22.4918 -7.4417 -7.4417 -7.3623 -7.3623 -6.6937 -6.6937 -6.5904 -6.5904 -6.4198 -6.4198 -6.1416 -6.1416 -5.6350 -5.6350 2.8337 2.8337 3.3769 3.3769 3.3999 3.3999 7.1372 7.1372 7.9718 7.9718 8.7731 8.7731 9.8468 9.8468 k = 0.2738-0.1581 0.2236 ( 3235 PWs) bands (ev): -22.5772 -22.5772 -22.4934 -22.4934 -7.4415 -7.4415 -7.3848 -7.3848 -6.6986 -6.6986 -6.5966 -6.5966 -6.4035 -6.4035 -6.1387 -6.1387 -5.6206 -5.6206 2.8226 2.8226 3.3937 3.3937 3.4152 3.4152 7.1925 7.1925 7.9765 7.9765 8.8149 8.8149 9.7177 9.7177 k = 0.2857-0.1650 0.2333 ( 3222 PWs) bands (ev): -22.5755 -22.5755 -22.4950 -22.4950 -7.4415 -7.4415 -7.4071 -7.4071 -6.7033 -6.7033 -6.6020 -6.6020 -6.3871 -6.3871 -6.1359 -6.1359 -5.6069 -5.6069 2.8126 2.8126 3.4102 3.4102 3.4302 3.4302 7.2271 7.2271 8.0035 8.0035 8.8575 8.8575 9.5933 9.5933 k = 0.2976-0.1718 0.2430 ( 3238 PWs) bands (ev): -22.5737 -22.5737 -22.4965 -22.4965 -7.4416 -7.4416 -7.4291 -7.4291 -6.7079 -6.7079 -6.6067 -6.6067 -6.3708 -6.3708 -6.1331 -6.1331 -5.5941 -5.5941 2.8035 2.8035 3.4264 3.4264 3.4448 3.4448 7.2400 7.2400 8.0542 8.0542 8.9007 8.9007 9.4738 9.4738 k = 0.3095-0.1787 0.2527 ( 3246 PWs) bands (ev): -22.5720 -22.5720 -22.4980 -22.4980 -7.4507 -7.4507 -7.4418 -7.4418 -6.7124 -6.7124 -6.6107 -6.6107 -6.3546 -6.3546 -6.1304 -6.1304 -5.5821 -5.5821 2.7955 2.7955 3.4421 3.4421 3.4591 3.4591 7.2341 7.2341 8.1258 8.1258 8.9445 8.9445 9.3596 9.3596 k = 0.3214-0.1856 0.2624 ( 3230 PWs) bands (ev): -22.5704 -22.5704 -22.4995 -22.4995 -7.4715 -7.4715 -7.4422 -7.4422 -6.7168 -6.7168 -6.6141 -6.6141 -6.3386 -6.3386 -6.1278 -6.1278 -5.5709 -5.5709 2.7884 2.7884 3.4574 3.4574 3.4728 3.4728 7.2142 7.2142 8.2136 8.2136 8.9884 8.9884 9.2510 9.2510 k = 0.3333-0.1925 0.2722 ( 3230 PWs) bands (ev): -22.5688 -22.5688 -22.5009 -22.5009 -7.4916 -7.4916 -7.4426 -7.4426 -6.7209 -6.7209 -6.6170 -6.6170 -6.3230 -6.3230 -6.1252 -6.1252 -5.5604 -5.5604 2.7822 2.7822 3.4720 3.4720 3.4861 3.4861 7.1852 7.1852 8.3127 8.3127 9.0324 9.0324 9.1481 9.1481 k = 0.3452-0.1993 0.2819 ( 3230 PWs) bands (ev): -22.5672 -22.5672 -22.5023 -22.5023 -7.5109 -7.5109 -7.4431 -7.4431 -6.7249 -6.7249 -6.6195 -6.6195 -6.3079 -6.3079 -6.1228 -6.1228 -5.5508 -5.5508 2.7769 2.7769 3.4859 3.4859 3.4986 3.4986 7.1508 7.1508 8.4195 8.4195 9.0513 9.0513 9.0759 9.0759 k = 0.3571-0.2062 0.2916 ( 3222 PWs) bands (ev): -22.5658 -22.5658 -22.5036 -22.5036 -7.5291 -7.5291 -7.4436 -7.4436 -6.7287 -6.7287 -6.6215 -6.6215 -6.2933 -6.2933 -6.1205 -6.1205 -5.5418 -5.5418 2.7724 2.7724 3.4991 3.4991 3.5105 3.5105 7.1138 7.1138 8.5310 8.5310 8.9608 8.9608 9.1188 9.1188 k = 0.3690-0.2131 0.3013 ( 3222 PWs) bands (ev): -22.5644 -22.5644 -22.5048 -22.5048 -7.5462 -7.5462 -7.4442 -7.4442 -6.7322 -6.7322 -6.6232 -6.6232 -6.2795 -6.2795 -6.1183 -6.1183 -5.5337 -5.5337 2.7686 2.7686 3.5115 3.5115 3.5217 3.5217 7.0760 7.0760 8.6451 8.6451 8.8768 8.8768 9.1607 9.1607 k = 0.3810-0.2199 0.3110 ( 3226 PWs) bands (ev): -22.5631 -22.5631 -22.5059 -22.5059 -7.5621 -7.5621 -7.4448 -7.4448 -6.7355 -6.7355 -6.6247 -6.6247 -6.2665 -6.2665 -6.1163 -6.1163 -5.5262 -5.5262 2.7654 2.7654 3.5230 3.5230 3.5320 3.5320 7.0389 7.0389 8.7599 8.7599 8.7995 8.7995 9.2012 9.2012 k = 0.3929-0.2268 0.3208 ( 3226 PWs) bands (ev): -22.5619 -22.5619 -22.5069 -22.5069 -7.5768 -7.5768 -7.4454 -7.4454 -6.7385 -6.7385 -6.6258 -6.6258 -6.2543 -6.2543 -6.1144 -6.1144 -5.5196 -5.5196 2.7629 2.7629 3.5335 3.5335 3.5415 3.5415 7.0033 7.0033 8.7290 8.7290 8.8739 8.8739 9.2399 9.2399 k = 0.4048-0.2337 0.3305 ( 3242 PWs) bands (ev): -22.5609 -22.5609 -22.5079 -22.5079 -7.5901 -7.5901 -7.4459 -7.4459 -6.7413 -6.7413 -6.6268 -6.6268 -6.2432 -6.2432 -6.1127 -6.1127 -5.5136 -5.5136 2.7608 2.7608 3.5431 3.5431 3.5502 3.5502 6.9701 6.9701 8.6655 8.6655 8.9855 8.9855 9.2763 9.2763 k = 0.4167-0.2406 0.3402 ( 3242 PWs) bands (ev): -22.5599 -22.5599 -22.5087 -22.5087 -7.6020 -7.6020 -7.4465 -7.4465 -6.7437 -6.7437 -6.6276 -6.6276 -6.2331 -6.2331 -6.1112 -6.1112 -5.5084 -5.5084 2.7592 2.7592 3.5517 3.5517 3.5578 3.5578 6.9397 6.9397 8.6091 8.6091 9.0931 9.0931 9.3099 9.3099 k = 0.4286-0.2474 0.3499 ( 3246 PWs) bands (ev): -22.5591 -22.5591 -22.5095 -22.5095 -7.6124 -7.6124 -7.4470 -7.4470 -6.7459 -6.7459 -6.6282 -6.6282 -6.2243 -6.2243 -6.1098 -6.1098 -5.5038 -5.5038 2.7579 2.7579 3.5592 3.5592 3.5646 3.5646 6.9126 6.9126 8.5600 8.5600 9.1949 9.1949 9.3403 9.3403 k = 0.4405-0.2543 0.3596 ( 3246 PWs) bands (ev): -22.5583 -22.5583 -22.5101 -22.5101 -7.6213 -7.6213 -7.4474 -7.4474 -6.7477 -6.7477 -6.6287 -6.6287 -6.2166 -6.2166 -6.1087 -6.1087 -5.5000 -5.5000 2.7570 2.7570 3.5656 3.5656 3.5703 3.5703 6.8892 6.8892 8.5182 8.5182 9.2885 9.2885 9.3671 9.3671 k = 0.4524-0.2612 0.3694 ( 3262 PWs) bands (ev): -22.5577 -22.5577 -22.5107 -22.5107 -7.6287 -7.6287 -7.4478 -7.4478 -6.7493 -6.7493 -6.6291 -6.6291 -6.2103 -6.2103 -6.1077 -6.1077 -5.4969 -5.4969 2.7563 2.7563 3.5708 3.5708 3.5750 3.5750 6.8697 6.8697 8.4840 8.4840 9.3715 9.3715 9.3897 9.3897 k = 0.4643-0.2681 0.3791 ( 3250 PWs) bands (ev): -22.5573 -22.5573 -22.5111 -22.5111 -7.6344 -7.6344 -7.4481 -7.4481 -6.7505 -6.7505 -6.6293 -6.6293 -6.2053 -6.2053 -6.1070 -6.1070 -5.4945 -5.4945 2.7558 2.7558 3.5750 3.5750 3.5787 3.5787 6.8544 6.8544 8.4572 8.4572 9.4078 9.4078 9.4409 9.4409 k = 0.4762-0.2749 0.3888 ( 3250 PWs) bands (ev): -22.5569 -22.5569 -22.5114 -22.5114 -7.6385 -7.6385 -7.4484 -7.4484 -6.7513 -6.7513 -6.6295 -6.6295 -6.2017 -6.2017 -6.1064 -6.1064 -5.4928 -5.4928 2.7555 2.7555 3.5779 3.5779 3.5814 3.5814 6.8433 6.8433 8.4381 8.4381 9.4209 9.4209 9.4937 9.4937 k = 0.4881-0.2818 0.3985 ( 3250 PWs) bands (ev): -22.5567 -22.5567 -22.5115 -22.5115 -7.6410 -7.6410 -7.4485 -7.4485 -6.7518 -6.7518 -6.6296 -6.6296 -6.1995 -6.1995 -6.1061 -6.1061 -5.4917 -5.4917 2.7553 2.7553 3.5797 3.5797 3.5830 3.5830 6.8366 6.8366 8.4266 8.4266 9.4290 9.4290 9.5268 9.5268 k = 0.5000-0.2887 0.4082 ( 3250 PWs) bands (ev): -22.5567 -22.5567 -22.5116 -22.5116 -7.6419 -7.6419 -7.4485 -7.4485 -6.7520 -6.7520 -6.6297 -6.6297 -6.1988 -6.1988 -6.1060 -6.1060 -5.4914 -5.4914 2.7553 2.7553 3.5803 3.5803 3.5835 3.5835 6.8344 6.8344 8.4227 8.4227 9.4316 9.4316 9.5381 9.5381 k = 0.5000-0.2887 0.4082 ( 3250 PWs) bands (ev): -22.5567 -22.5567 -22.5116 -22.5116 -7.6419 -7.6419 -7.4485 -7.4485 -6.7520 -6.7520 -6.6297 -6.6297 -6.1988 -6.1988 -6.1060 -6.1060 -5.4914 -5.4914 2.7553 2.7553 3.5803 3.5803 3.5835 3.5835 6.8344 6.8344 8.4227 8.4227 9.4316 9.4316 9.5381 9.5381 k = 0.5000-0.2749 0.4180 ( 3250 PWs) bands (ev): -22.5566 -22.5566 -22.5117 -22.5117 -7.6418 -7.6418 -7.4482 -7.4482 -6.7523 -6.7523 -6.6295 -6.6295 -6.1989 -6.1989 -6.1065 -6.1065 -5.4913 -5.4913 2.7565 2.7565 3.5796 3.5796 3.5830 3.5830 6.8351 6.8351 8.4236 8.4236 9.4330 9.4330 9.5361 9.5361 k = 0.5000-0.2612 0.4277 ( 3254 PWs) bands (ev): -22.5564 -22.5564 -22.5119 -22.5119 -7.6417 -7.6417 -7.4472 -7.4472 -6.7531 -6.7531 -6.6289 -6.6289 -6.1991 -6.1991 -6.1078 -6.1078 -5.4910 -5.4910 2.7602 2.7602 3.5769 3.5769 3.5823 3.5823 6.8373 6.8373 8.4260 8.4260 9.4363 9.4363 9.5309 9.5309 k = 0.5000-0.2474 0.4374 ( 3254 PWs) bands (ev): -22.5561 -22.5561 -22.5122 -22.5122 -7.6414 -7.6414 -7.4455 -7.4455 -6.7545 -6.7545 -6.6279 -6.6279 -6.1995 -6.1995 -6.1100 -6.1100 -5.4905 -5.4905 2.7663 2.7663 3.5717 3.5717 3.5818 3.5818 6.8409 6.8409 8.4301 8.4301 9.4385 9.4385 9.5259 9.5259 k = 0.5000-0.2337 0.4471 ( 3258 PWs) bands (ev): -22.5557 -22.5557 -22.5126 -22.5126 -7.6411 -7.6411 -7.4432 -7.4432 -6.7564 -6.7564 -6.6266 -6.6266 -6.2001 -6.2001 -6.1131 -6.1131 -5.4899 -5.4899 2.7748 2.7748 3.5641 3.5641 3.5814 3.5814 6.8458 6.8458 8.4359 8.4359 9.4341 9.4341 9.5272 9.5272 k = 0.5000-0.2199 0.4568 ( 3246 PWs) bands (ev): -22.5551 -22.5551 -22.5132 -22.5132 -7.6407 -7.6407 -7.4404 -7.4404 -6.7586 -6.7586 -6.6251 -6.6251 -6.2008 -6.2008 -6.1169 -6.1169 -5.4891 -5.4891 2.7856 2.7856 3.5544 3.5544 3.5809 3.5809 6.8521 6.8521 8.4433 8.4433 9.4187 9.4187 9.5395 9.5395 k = 0.5000-0.2062 0.4666 ( 3242 PWs) bands (ev): -22.5544 -22.5544 -22.5139 -22.5139 -7.6402 -7.6402 -7.4371 -7.4371 -6.7611 -6.7611 -6.6234 -6.6234 -6.2016 -6.2016 -6.1215 -6.1215 -5.4881 -5.4881 2.7986 2.7986 3.5426 3.5426 3.5805 3.5805 6.8595 6.8595 8.4525 8.4525 9.3939 9.3939 9.5622 9.5622 k = 0.5000-0.1925 0.4763 ( 3246 PWs) bands (ev): -22.5537 -22.5537 -22.5146 -22.5146 -7.6396 -7.6396 -7.4333 -7.4333 -6.7638 -6.7638 -6.6216 -6.6216 -6.2025 -6.2025 -6.1266 -6.1266 -5.4870 -5.4870 2.8138 2.8138 3.5288 3.5288 3.5799 3.5799 6.8679 6.8679 8.4633 8.4633 9.3627 9.3627 9.5926 9.5926 k = 0.5000-0.1787 0.4860 ( 3230 PWs) bands (ev): -22.5528 -22.5528 -22.5156 -22.5156 -7.6390 -7.6390 -7.4292 -7.4292 -6.7667 -6.7667 -6.6197 -6.6197 -6.2034 -6.2034 -6.1323 -6.1323 -5.4858 -5.4858 2.8311 2.8311 3.5130 3.5130 3.5793 3.5793 6.8772 6.8772 8.4758 8.4758 9.3273 9.3273 9.6293 9.6293 k = 0.5000-0.1650 0.4957 ( 3230 PWs) bands (ev): -22.5518 -22.5518 -22.5166 -22.5166 -7.6383 -7.6383 -7.4248 -7.4248 -6.7695 -6.7695 -6.6179 -6.6179 -6.2044 -6.2044 -6.1383 -6.1383 -5.4846 -5.4846 2.8502 2.8502 3.4954 3.4954 3.5787 3.5787 6.8872 6.8872 8.4901 8.4901 9.2889 9.2889 9.6714 9.6714 k = 0.5000-0.1512 0.5055 ( 3226 PWs) bands (ev): -22.5507 -22.5507 -22.5177 -22.5177 -7.6375 -7.6375 -7.4203 -7.4203 -6.7724 -6.7724 -6.6161 -6.6161 -6.2054 -6.2054 -6.1447 -6.1447 -5.4833 -5.4833 2.8712 2.8712 3.4761 3.4761 3.5781 3.5781 6.8978 6.8978 8.5061 8.5061 9.2484 9.2484 9.7184 9.7184 k = 0.5000-0.1375 0.5152 ( 3218 PWs) bands (ev): -22.5495 -22.5495 -22.5189 -22.5189 -7.6367 -7.6367 -7.4157 -7.4157 -6.7751 -6.7751 -6.6144 -6.6144 -6.2064 -6.2064 -6.1512 -6.1512 -5.4820 -5.4820 2.8939 2.8939 3.4551 3.4551 3.5775 3.5775 6.9086 6.9086 8.5239 8.5239 9.2066 9.2066 9.7698 9.7698 k = 0.5000-0.1237 0.5249 ( 3218 PWs) bands (ev): -22.5482 -22.5482 -22.5201 -22.5201 -7.6359 -7.6359 -7.4111 -7.4111 -6.7777 -6.7777 -6.6129 -6.6129 -6.2073 -6.2073 -6.1577 -6.1577 -5.4807 -5.4807 2.9181 2.9181 3.4325 3.4325 3.5769 3.5769 6.9195 6.9195 8.5435 8.5435 9.1640 9.1640 9.8252 9.8252 k = 0.5000-0.1100 0.5346 ( 3222 PWs) bands (ev): -22.5469 -22.5469 -22.5215 -22.5215 -7.6352 -7.6352 -7.4067 -7.4067 -6.7800 -6.7800 -6.6115 -6.6115 -6.2081 -6.2081 -6.1640 -6.1640 -5.4794 -5.4794 2.9437 2.9437 3.4085 3.4085 3.5763 3.5763 6.9302 6.9302 8.5648 8.5648 9.1211 9.1211 9.8842 9.8842 k = 0.5000-0.0962 0.5443 ( 3210 PWs) bands (ev): -22.5455 -22.5455 -22.5229 -22.5229 -7.6344 -7.6344 -7.4025 -7.4025 -6.7821 -6.7821 -6.6103 -6.6103 -6.2088 -6.2088 -6.1702 -6.1702 -5.4782 -5.4782 2.9704 2.9704 3.3833 3.3833 3.5757 3.5757 6.9404 6.9404 8.5880 8.5880 9.0781 9.0781 9.9460 9.9460 k = 0.5000-0.0825 0.5541 ( 3224 PWs) bands (ev): -22.5440 -22.5440 -22.5244 -22.5244 -7.6337 -7.6337 -7.3987 -7.3987 -6.7840 -6.7840 -6.6093 -6.6093 -6.2094 -6.2094 -6.1759 -6.1759 -5.4771 -5.4771 2.9982 2.9982 3.3569 3.3569 3.5752 3.5752 6.9499 6.9499 8.6128 8.6128 9.0355 9.0355 10.0051 10.0051 k = 0.5000-0.0687 0.5638 ( 3220 PWs) bands (ev): -22.5425 -22.5425 -22.5260 -22.5260 -7.6331 -7.6331 -7.3953 -7.3953 -6.7855 -6.7855 -6.6085 -6.6085 -6.2097 -6.2097 -6.1812 -6.1812 -5.4761 -5.4761 3.0268 3.0268 3.3295 3.3295 3.5747 3.5747 6.9585 6.9585 8.6395 8.6395 8.9935 8.9935 9.9768 9.9768 k = 0.5000-0.0550 0.5735 ( 3228 PWs) bands (ev): -22.5409 -22.5409 -22.5276 -22.5276 -7.6326 -7.6326 -7.3924 -7.3924 -6.7868 -6.7868 -6.6078 -6.6078 -6.2099 -6.2099 -6.1858 -6.1858 -5.4753 -5.4753 3.0560 3.0560 3.3012 3.3012 3.5743 3.5743 6.9659 6.9659 8.6678 8.6678 8.9523 8.9523 9.9435 9.9435 k = 0.5000-0.0412 0.5832 ( 3228 PWs) bands (ev): -22.5392 -22.5392 -22.5292 -22.5292 -7.6321 -7.6321 -7.3901 -7.3901 -6.7878 -6.7878 -6.6074 -6.6074 -6.2098 -6.2098 -6.1897 -6.1897 -5.4746 -5.4746 3.0856 3.0856 3.2725 3.2725 3.5740 3.5740 6.9719 6.9719 8.6979 8.6979 8.9121 8.9121 9.9171 9.9171 k = 0.5000-0.0275 0.5929 ( 3226 PWs) bands (ev): -22.5376 -22.5376 -22.5309 -22.5309 -7.6318 -7.6318 -7.3884 -7.3884 -6.7885 -6.7885 -6.6070 -6.6070 -6.2096 -6.2096 -6.1927 -6.1927 -5.4741 -5.4741 3.1151 3.1151 3.2436 3.2436 3.5738 3.5738 6.9763 6.9763 8.7295 8.7295 8.8731 8.8731 9.8979 9.8979 k = 0.5000-0.0137 0.6027 ( 3238 PWs) bands (ev): -22.5359 -22.5359 -22.5326 -22.5326 -7.6316 -7.6316 -7.3874 -7.3874 -6.7889 -6.7889 -6.6068 -6.6068 -6.2094 -6.2094 -6.1947 -6.1947 -5.4739 -5.4739 3.1431 3.1431 3.2159 3.2159 3.5737 3.5737 6.9790 6.9790 8.7625 8.7625 8.8357 8.8357 9.8863 9.8863 k = 0.5000 0.0000 0.6124 ( 3248 PWs) bands (ev): -22.5342 -22.5342 -22.5342 -22.5342 -7.6315 -7.6315 -7.3870 -7.3870 -6.7891 -6.7891 -6.6067 -6.6067 -6.2093 -6.2093 -6.1953 -6.1953 -5.4738 -5.4738 3.1599 3.1599 3.1992 3.1992 3.5736 3.5736 6.9799 6.9799 8.7903 8.7903 8.8065 8.8065 9.8825 9.8825 k = 0.5000 0.0000 0.6124 ( 3248 PWs) bands (ev): -22.5342 -22.5342 -22.5342 -22.5342 -7.6315 -7.6315 -7.3870 -7.3870 -6.7891 -6.7891 -6.6067 -6.6067 -6.2093 -6.2093 -6.1953 -6.1953 -5.4738 -5.4738 3.1599 3.1599 3.1992 3.1992 3.5736 3.5736 6.9799 6.9799 8.7903 8.7903 8.8065 8.8065 9.8825 9.8825 k = 0.4917 0.0144 0.6124 ( 3240 PWs) bands (ev): -22.5354 -22.5354 -22.5331 -22.5331 -7.6313 -7.6313 -7.3871 -7.3871 -6.7890 -6.7890 -6.6067 -6.6067 -6.2096 -6.2096 -6.1952 -6.1952 -5.4738 -5.4738 3.1507 3.1507 3.2086 3.2086 3.5733 3.5733 6.9801 6.9801 8.7722 8.7722 8.8264 8.8264 9.8810 9.8810 k = 0.4833 0.0289 0.6124 ( 3227 PWs) bands (ev): -22.5365 -22.5365 -22.5320 -22.5320 -7.6308 -7.6308 -7.3872 -7.3872 -6.7890 -6.7890 -6.6065 -6.6065 -6.2101 -6.2101 -6.1949 -6.1949 -5.4740 -5.4740 3.1333 3.1333 3.2264 3.2264 3.5724 3.5724 6.9803 6.9803 8.7483 8.7483 8.8560 8.8560 9.8778 9.8778 k = 0.4750 0.0433 0.6124 ( 3228 PWs) bands (ev): -22.5375 -22.5375 -22.5310 -22.5310 -7.6301 -7.6301 -7.3875 -7.3875 -6.7890 -6.7890 -6.6062 -6.6062 -6.2109 -6.2109 -6.1947 -6.1947 -5.4743 -5.4743 3.1147 3.1147 3.2458 3.2458 3.5708 3.5708 6.9805 6.9805 8.7249 8.7249 8.8893 8.8893 9.8744 9.8744 k = 0.4667 0.0577 0.6124 ( 3222 PWs) bands (ev): -22.5384 -22.5384 -22.5301 -22.5301 -7.6291 -7.6291 -7.3877 -7.3877 -6.7891 -6.7891 -6.6057 -6.6057 -6.2117 -6.2117 -6.1945 -6.1945 -5.4747 -5.4747 3.0963 3.0963 3.2654 3.2654 3.5686 3.5686 6.9806 6.9806 8.7028 8.7028 8.9257 8.9257 9.8715 9.8715 k = 0.4583 0.0722 0.6124 ( 3216 PWs) bands (ev): -22.5393 -22.5393 -22.5292 -22.5292 -7.6280 -7.6280 -7.3880 -7.3880 -6.7892 -6.7892 -6.6052 -6.6052 -6.2125 -6.2125 -6.1944 -6.1944 -5.4752 -5.4752 3.0788 3.0788 3.2848 3.2848 3.5658 3.5658 6.9805 6.9805 8.6824 8.6824 8.9649 8.9649 9.8698 9.8698 k = 0.4500 0.0866 0.6124 ( 3220 PWs) bands (ev): -22.5401 -22.5401 -22.5284 -22.5284 -7.6269 -7.6269 -7.3883 -7.3883 -6.7894 -6.7894 -6.6045 -6.6045 -6.2132 -6.2132 -6.1945 -6.1945 -5.4756 -5.4756 3.0623 3.0623 3.3036 3.3036 3.5624 3.5624 6.9802 6.9802 8.6638 8.6638 9.0066 9.0066 9.8695 9.8695 k = 0.4417 0.1010 0.6124 ( 3222 PWs) bands (ev): -22.5408 -22.5408 -22.5277 -22.5277 -7.6256 -7.6256 -7.3887 -7.3887 -6.7897 -6.7897 -6.6037 -6.6037 -6.2138 -6.2138 -6.1947 -6.1947 -5.4761 -5.4761 3.0472 3.0472 3.3217 3.3217 3.5584 3.5584 6.9796 6.9796 8.6472 8.6472 9.0504 9.0504 9.8706 9.8706 k = 0.4333 0.1155 0.6124 ( 3222 PWs) bands (ev): -22.5415 -22.5415 -22.5271 -22.5271 -7.6244 -7.6244 -7.3890 -7.3890 -6.7900 -6.7900 -6.6029 -6.6029 -6.2144 -6.2144 -6.1950 -6.1950 -5.4766 -5.4766 3.0335 3.0335 3.3389 3.3389 3.5538 3.5538 6.9787 6.9787 8.6327 8.6327 9.0958 9.0958 9.8729 9.8729 k = 0.4250 0.1299 0.6124 ( 3230 PWs) bands (ev): -22.5420 -22.5420 -22.5265 -22.5265 -7.6233 -7.6233 -7.3892 -7.3892 -6.7904 -6.7904 -6.6021 -6.6021 -6.2148 -6.2148 -6.1954 -6.1954 -5.4770 -5.4770 3.0213 3.0213 3.3550 3.3550 3.5489 3.5489 6.9778 6.9778 8.6203 8.6203 9.1423 9.1423 9.8762 9.8762 k = 0.4167 0.1443 0.6124 ( 3222 PWs) bands (ev): -22.5425 -22.5425 -22.5260 -22.5260 -7.6222 -7.6222 -7.3895 -7.3895 -6.7908 -6.7908 -6.6013 -6.6013 -6.2151 -6.2151 -6.1958 -6.1958 -5.4774 -5.4774 3.0109 3.0109 3.3699 3.3699 3.5436 3.5436 6.9767 6.9767 8.6100 8.6100 9.1889 9.1889 9.8795 9.8795 k = 0.4083 0.1588 0.6124 ( 3226 PWs) bands (ev): -22.5429 -22.5429 -22.5257 -22.5257 -7.6213 -7.6213 -7.3897 -7.3897 -6.7912 -6.7912 -6.6005 -6.6005 -6.2154 -6.2154 -6.1962 -6.1962 -5.4778 -5.4778 3.0022 3.0022 3.3831 3.3831 3.5384 3.5384 6.9757 6.9757 8.6017 8.6017 9.2345 9.2345 9.8576 9.8576 k = 0.4000 0.1732 0.6124 ( 3222 PWs) bands (ev): -22.5432 -22.5432 -22.5254 -22.5254 -7.6206 -7.6206 -7.3898 -7.3898 -6.7915 -6.7915 -6.5999 -6.5999 -6.2156 -6.2156 -6.1965 -6.1965 -5.4781 -5.4781 2.9954 2.9954 3.3943 3.3943 3.5334 3.5334 6.9748 6.9748 8.5954 8.5954 9.2772 9.2772 9.8117 9.8117 k = 0.3917 0.1876 0.6124 ( 3220 PWs) bands (ev): -22.5434 -22.5434 -22.5251 -22.5251 -7.6201 -7.6201 -7.3899 -7.3899 -6.7917 -6.7917 -6.5995 -6.5995 -6.2157 -6.2157 -6.1968 -6.1968 -5.4783 -5.4783 2.9905 2.9905 3.4030 3.4030 3.5292 3.5292 6.9741 6.9741 8.5909 8.5909 9.3136 9.3136 9.7724 9.7724 k = 0.3833 0.2021 0.6124 ( 3216 PWs) bands (ev): -22.5436 -22.5436 -22.5250 -22.5250 -7.6197 -7.6197 -7.3900 -7.3900 -6.7919 -6.7919 -6.5992 -6.5992 -6.2158 -6.2158 -6.1969 -6.1969 -5.4784 -5.4784 2.9875 2.9875 3.4086 3.4086 3.5263 3.5263 6.9736 6.9736 8.5883 8.5883 9.3392 9.3392 9.7450 9.7450 k = 0.3750 0.2165 0.6124 ( 3212 PWs) bands (ev): -22.5436 -22.5436 -22.5250 -22.5250 -7.6196 -7.6196 -7.3900 -7.3900 -6.7920 -6.7920 -6.5991 -6.5991 -6.2158 -6.2158 -6.1970 -6.1970 -5.4784 -5.4784 2.9865 2.9865 3.4106 3.4106 3.5253 3.5253 6.9735 6.9735 8.5874 8.5874 9.3486 9.3486 9.7350 9.7350 k = 0.3750 0.2165 0.6124 ( 3212 PWs) bands (ev): -22.5436 -22.5436 -22.5250 -22.5250 -7.6196 -7.6196 -7.3900 -7.3900 -6.7920 -6.7920 -6.5991 -6.5991 -6.2158 -6.2158 -6.1970 -6.1970 -5.4784 -5.4784 2.9865 2.9865 3.4106 3.4106 3.5253 3.5253 6.9735 6.9735 8.5874 8.5874 9.3486 9.3486 9.7350 9.7350 k = 0.3665 0.2116 0.5985 ( 3222 PWs) bands (ev): -22.5419 -22.5419 -22.5268 -22.5268 -7.6151 -7.6151 -7.3839 -7.3839 -6.7949 -6.7949 -6.5960 -6.5960 -6.2185 -6.2185 -6.2078 -6.2078 -5.4779 -5.4779 3.0130 3.0130 3.3898 3.3898 3.5176 3.5176 6.9914 6.9914 8.6047 8.6047 9.3469 9.3469 9.7764 9.7764 k = 0.3580 0.2067 0.5845 ( 3222 PWs) bands (ev): -22.5401 -22.5401 -22.5286 -22.5286 -7.6101 -7.6101 -7.3779 -7.3779 -6.7975 -6.7975 -6.5929 -6.5929 -6.2243 -6.2243 -6.2161 -6.2161 -5.4776 -5.4776 3.0398 3.0398 3.3685 3.3685 3.5094 3.5094 7.0103 7.0103 8.6209 8.6209 9.3494 9.3494 9.7385 9.7385 k = 0.3494 0.2017 0.5706 ( 3222 PWs) bands (ev): -22.5382 -22.5382 -22.5306 -22.5306 -7.6046 -7.6046 -7.3720 -7.3720 -6.7998 -6.7998 -6.5899 -6.5899 -6.2351 -6.2351 -6.2198 -6.2198 -5.4777 -5.4777 3.0665 3.0665 3.3468 3.3468 3.5008 3.5008 7.0302 7.0302 8.6353 8.6353 9.3562 9.3562 9.6633 9.6633 k = 0.3409 0.1968 0.5567 ( 3222 PWs) bands (ev): -22.5362 -22.5362 -22.5326 -22.5326 -7.5985 -7.5985 -7.3663 -7.3663 -6.8015 -6.8015 -6.5868 -6.5868 -6.2475 -6.2475 -6.2222 -6.2222 -5.4781 -5.4781 3.0928 3.0928 3.3247 3.3247 3.4918 3.4918 7.0511 7.0511 8.6474 8.6474 9.3676 9.3676 9.5899 9.5899 k = 0.3324 0.1919 0.5428 ( 3210 PWs) bands (ev): -22.5347 -22.5347 -22.5342 -22.5342 -7.5918 -7.5918 -7.3608 -7.3608 -6.8027 -6.8027 -6.5837 -6.5837 -6.2605 -6.2605 -6.2242 -6.2242 -5.4790 -5.4790 3.1186 3.1186 3.3025 3.3025 3.4825 3.4825 7.0730 7.0730 8.6565 8.6565 9.3839 9.3839 9.5186 9.5186 k = 0.3239 0.1870 0.5289 ( 3220 PWs) bands (ev): -22.5369 -22.5369 -22.5321 -22.5321 -7.5846 -7.5846 -7.3556 -7.3556 -6.8033 -6.8033 -6.5807 -6.5807 -6.2738 -6.2738 -6.2262 -6.2262 -5.4803 -5.4803 3.1436 3.1436 3.2803 3.2803 3.4728 3.4728 7.0957 7.0957 8.6620 8.6620 9.4051 9.4051 9.4495 9.4495 k = 0.3153 0.1821 0.5149 ( 3220 PWs) bands (ev): -22.5391 -22.5391 -22.5299 -22.5299 -7.5768 -7.5768 -7.3507 -7.3507 -6.8033 -6.8033 -6.5777 -6.5777 -6.2874 -6.2874 -6.2280 -6.2280 -5.4822 -5.4822 3.1674 3.1674 3.2582 3.2582 3.4629 3.4629 7.1191 7.1191 8.6633 8.6633 9.3821 9.3821 9.4322 9.4322 k = 0.3068 0.1771 0.5010 ( 3214 PWs) bands (ev): -22.5414 -22.5414 -22.5277 -22.5277 -7.5685 -7.5685 -7.3462 -7.3462 -6.8026 -6.8026 -6.5747 -6.5747 -6.3011 -6.3011 -6.2297 -6.2297 -5.4847 -5.4847 3.1896 3.1896 3.2367 3.2367 3.4526 3.4526 7.1429 7.1429 8.6599 8.6599 9.3175 9.3175 9.4640 9.4640 k = 0.2983 0.1722 0.4871 ( 3218 PWs) bands (ev): -22.5438 -22.5438 -22.5255 -22.5255 -7.5597 -7.5597 -7.3419 -7.3419 -6.8012 -6.8012 -6.5718 -6.5718 -6.3149 -6.3149 -6.2312 -6.2312 -5.4878 -5.4878 3.2047 3.2047 3.2211 3.2211 3.4422 3.4422 7.1668 7.1668 8.6515 8.6515 9.2550 9.2550 9.5015 9.5015 k = 0.2898 0.1673 0.4732 ( 3220 PWs) bands (ev): -22.5462 -22.5462 -22.5232 -22.5232 -7.5505 -7.5505 -7.3379 -7.3379 -6.7990 -6.7990 -6.5690 -6.5690 -6.3289 -6.3289 -6.2325 -6.2325 -5.4916 -5.4916 3.1904 3.1904 3.2337 3.2337 3.4316 3.4316 7.1904 7.1904 8.6380 8.6380 9.1947 9.1947 9.5446 9.5446 k = 0.2812 0.1624 0.4593 ( 3216 PWs) bands (ev): -22.5486 -22.5486 -22.5209 -22.5209 -7.5408 -7.5408 -7.3343 -7.3343 -6.7961 -6.7961 -6.5662 -6.5662 -6.3428 -6.3428 -6.2337 -6.2337 -5.4961 -5.4961 3.1703 3.1703 3.2508 3.2508 3.4209 3.4209 7.2130 7.2130 8.6195 8.6195 9.1367 9.1367 9.5933 9.5933 k = 0.2727 0.1575 0.4454 ( 3220 PWs) bands (ev): -22.5510 -22.5510 -22.5186 -22.5186 -7.5309 -7.5309 -7.3308 -7.3308 -6.7924 -6.7924 -6.5635 -6.5635 -6.3568 -6.3568 -6.2346 -6.2346 -5.5014 -5.5014 3.1505 3.1505 3.2664 3.2664 3.4101 3.4101 7.2338 7.2338 8.5963 8.5963 9.0809 9.0809 9.6477 9.6477 k = 0.2642 0.1525 0.4314 ( 3218 PWs) bands (ev): -22.5535 -22.5535 -22.5162 -22.5162 -7.5209 -7.5209 -7.3274 -7.3274 -6.7879 -6.7879 -6.5608 -6.5608 -6.3706 -6.3706 -6.2353 -6.2353 -5.5075 -5.5075 3.1313 3.1313 3.2798 3.2798 3.3995 3.3995 7.2519 7.2519 8.5694 8.5694 9.0273 9.0273 9.7077 9.7077 k = 0.2557 0.1476 0.4175 ( 3226 PWs) bands (ev): -22.5560 -22.5560 -22.5139 -22.5139 -7.5107 -7.5107 -7.3241 -7.3241 -6.7826 -6.7826 -6.5583 -6.5583 -6.3844 -6.3844 -6.2358 -6.2358 -5.5144 -5.5144 3.1130 3.1130 3.2910 3.2910 3.3891 3.3891 7.2659 7.2659 8.5398 8.5398 8.9759 8.9759 9.7733 9.7733 k = 0.2472 0.1427 0.4036 ( 3230 PWs) bands (ev): -22.5585 -22.5585 -22.5115 -22.5115 -7.5006 -7.5006 -7.3206 -7.3206 -6.7766 -6.7766 -6.5558 -6.5558 -6.3981 -6.3981 -6.2360 -6.2360 -5.5223 -5.5223 3.0958 3.0958 3.2995 3.2995 3.3791 3.3791 7.2744 7.2744 8.5093 8.5093 8.9267 8.9267 9.8442 9.8442 k = 0.2386 0.1378 0.3897 ( 3214 PWs) bands (ev): -22.5610 -22.5610 -22.5092 -22.5092 -7.4908 -7.4908 -7.3168 -7.3168 -6.7699 -6.7699 -6.5533 -6.5533 -6.4115 -6.4115 -6.2359 -6.2359 -5.5310 -5.5310 3.0798 3.0798 3.3050 3.3050 3.3700 3.3700 7.2760 7.2760 8.4795 8.4795 8.8796 8.8796 9.9144 9.9144 k = 0.2301 0.1329 0.3758 ( 3208 PWs) bands (ev): -22.5634 -22.5634 -22.5068 -22.5068 -7.4815 -7.4815 -7.3125 -7.3125 -6.7625 -6.7625 -6.5509 -6.5509 -6.4247 -6.4247 -6.2355 -6.2355 -5.5407 -5.5407 3.0651 3.0651 3.3073 3.3073 3.3620 3.3620 7.2688 7.2688 8.4525 8.4525 8.8346 8.8346 9.8632 9.8632 k = 0.2216 0.1279 0.3619 ( 3220 PWs) bands (ev): -22.5659 -22.5659 -22.5045 -22.5045 -7.4728 -7.4728 -7.3075 -7.3075 -6.7545 -6.7545 -6.5485 -6.5485 -6.4377 -6.4377 -6.2349 -6.2349 -5.5513 -5.5513 3.0518 3.0518 3.3061 3.3061 3.3554 3.3554 7.2516 7.2516 8.4299 8.4299 8.7916 8.7916 9.8081 9.8081 k = 0.2131 0.1230 0.3479 ( 3224 PWs) bands (ev): -22.5684 -22.5684 -22.5022 -22.5022 -7.4650 -7.4650 -7.3016 -7.3016 -6.7459 -6.7459 -6.5460 -6.5460 -6.4504 -6.4504 -6.2339 -6.2339 -5.5630 -5.5630 3.0401 3.0401 3.3017 3.3017 3.3502 3.3502 7.2233 7.2233 8.4131 8.4131 8.7506 8.7506 9.7590 9.7590 k = 0.2045 0.1181 0.3340 ( 3238 PWs) bands (ev): -22.5708 -22.5708 -22.4999 -22.4999 -7.4583 -7.4583 -7.2947 -7.2947 -6.7368 -6.7368 -6.5435 -6.5435 -6.4628 -6.4628 -6.2327 -6.2327 -5.5757 -5.5757 3.0299 3.0299 3.2948 3.2948 3.3455 3.3455 7.1838 7.1838 8.4025 8.4025 8.7116 8.7116 9.7163 9.7163 k = 0.1960 0.1132 0.3201 ( 3242 PWs) bands (ev): -22.5732 -22.5732 -22.4977 -22.4977 -7.4528 -7.4528 -7.2866 -7.2866 -6.7273 -6.7273 -6.5408 -6.5408 -6.4748 -6.4748 -6.2312 -6.2312 -5.5894 -5.5894 3.0214 3.0214 3.2864 3.2864 3.3407 3.3407 7.1333 7.1333 8.3979 8.3979 8.6745 8.6745 9.6808 9.6808 k = 0.1875 0.1083 0.3062 ( 3220 PWs) bands (ev): -22.5755 -22.5755 -22.4955 -22.4955 -7.4485 -7.4485 -7.2773 -7.2773 -6.7175 -6.7175 -6.5378 -6.5378 -6.4863 -6.4863 -6.2294 -6.2294 -5.6041 -5.6041 3.0147 3.0147 3.2771 3.2771 3.3353 3.3353 7.0731 7.0731 8.3981 8.3981 8.6393 8.6393 9.6528 9.6528 k = 0.1790 0.1033 0.2923 ( 3226 PWs) bands (ev): -22.5778 -22.5778 -22.4934 -22.4934 -7.4454 -7.4454 -7.2669 -7.2669 -6.7075 -6.7075 -6.5345 -6.5345 -6.4973 -6.4973 -6.2274 -6.2274 -5.6199 -5.6199 3.0097 3.0097 3.2674 3.2674 3.3290 3.3290 7.0044 7.0044 8.4017 8.4017 8.6059 8.6059 9.6331 9.6331 k = 0.1705 0.0984 0.2784 ( 3230 PWs) bands (ev): -22.5801 -22.5801 -22.4913 -22.4913 -7.4434 -7.4434 -7.2555 -7.2555 -6.6974 -6.6974 -6.5312 -6.5312 -6.5075 -6.5075 -6.2251 -6.2251 -5.6368 -5.6368 3.0065 3.0065 3.2575 3.2575 3.3217 3.3217 6.9290 6.9290 8.4070 8.4070 8.5743 8.5743 9.6223 9.6223 k = 0.1619 0.0935 0.2644 ( 3230 PWs) bands (ev): -22.5823 -22.5823 -22.4892 -22.4892 -7.4424 -7.4424 -7.2434 -7.2434 -6.6875 -6.6875 -6.5291 -6.5291 -6.5150 -6.5150 -6.2227 -6.2227 -5.6547 -5.6547 3.0052 3.0052 3.2476 3.2476 3.3134 3.3134 6.8484 6.8484 8.4123 8.4123 8.5445 8.5445 9.6209 9.6209 k = 0.1534 0.0886 0.2505 ( 3234 PWs) bands (ev): -22.5844 -22.5844 -22.4873 -22.4873 -7.4421 -7.4421 -7.2307 -7.2307 -6.6779 -6.6779 -6.5332 -6.5332 -6.5149 -6.5149 -6.2201 -6.2201 -5.6736 -5.6736 3.0056 3.0056 3.2379 3.2379 3.3043 3.3043 6.7642 6.7642 8.4162 8.4162 8.5164 8.5164 9.6291 9.6291 k = 0.1449 0.0837 0.2366 ( 3234 PWs) bands (ev): -22.5864 -22.5864 -22.4854 -22.4854 -7.4425 -7.4425 -7.2177 -7.2177 -6.6688 -6.6688 -6.5414 -6.5414 -6.5091 -6.5091 -6.2174 -6.2174 -5.6935 -5.6935 3.0077 3.0077 3.2284 3.2284 3.2946 3.2946 6.6777 6.6777 8.4177 8.4177 8.4900 8.4900 9.6468 9.6468 k = 0.1364 0.0787 0.2227 ( 3235 PWs) bands (ev): -22.5884 -22.5884 -22.4836 -22.4836 -7.4434 -7.4434 -7.2045 -7.2045 -6.6605 -6.6605 -6.5500 -6.5500 -6.5007 -6.5007 -6.2145 -6.2145 -5.7145 -5.7145 3.0115 3.0115 3.2192 3.2192 3.2843 3.2843 6.5901 6.5901 8.4163 8.4163 8.4654 8.4654 9.6737 9.6737 k = 0.1278 0.0738 0.2088 ( 3233 PWs) bands (ev): -22.5902 -22.5902 -22.4819 -22.4819 -7.4448 -7.4448 -7.1913 -7.1913 -6.6530 -6.6530 -6.5584 -6.5584 -6.4904 -6.4904 -6.2116 -6.2116 -5.7364 -5.7364 3.0168 3.0168 3.2103 3.2103 3.2736 3.2736 6.5027 6.5027 8.4119 8.4119 8.4424 8.4424 9.7090 9.7090 k = 0.1193 0.0689 0.1948 ( 3237 PWs) bands (ev): -22.5920 -22.5920 -22.4802 -22.4802 -7.4463 -7.4463 -7.1783 -7.1783 -6.6465 -6.6465 -6.5664 -6.5664 -6.4782 -6.4782 -6.2087 -6.2087 -5.7593 -5.7593 3.0235 3.0235 3.2019 3.2019 3.2628 3.2628 6.4161 6.4161 8.4043 8.4043 8.4214 8.4214 9.7517 9.7517 k = 0.1108 0.0640 0.1809 ( 3245 PWs) bands (ev): -22.5937 -22.5937 -22.4787 -22.4787 -7.4481 -7.4481 -7.1657 -7.1657 -6.6411 -6.6411 -6.5739 -6.5739 -6.4640 -6.4640 -6.2057 -6.2057 -5.7830 -5.7830 3.0314 3.0314 3.1939 3.1939 3.2520 3.2520 6.3315 6.3315 8.3934 8.3934 8.4029 8.4029 9.8006 9.8006 k = 0.1023 0.0590 0.1670 ( 3245 PWs) bands (ev): -22.5953 -22.5953 -22.4773 -22.4773 -7.4500 -7.4500 -7.1536 -7.1536 -6.6366 -6.6366 -6.5810 -6.5810 -6.4479 -6.4479 -6.2028 -6.2028 -5.8076 -5.8076 3.0402 3.0402 3.1865 3.1865 3.2414 3.2414 6.2495 6.2495 8.3789 8.3789 8.3876 8.3876 9.8544 9.8544 k = 0.0938 0.0541 0.1531 ( 3239 PWs) bands (ev): -22.5967 -22.5967 -22.4759 -22.4759 -7.4519 -7.4519 -7.1422 -7.1422 -6.6330 -6.6330 -6.5875 -6.5875 -6.4300 -6.4300 -6.2000 -6.2000 -5.8330 -5.8330 3.0498 3.0498 3.1797 3.1797 3.2311 3.2311 6.1708 6.1708 8.3632 8.3632 8.3740 8.3740 9.9117 9.9117 k = 0.0852 0.0492 0.1392 ( 3237 PWs) bands (ev): -22.5981 -22.5981 -22.4747 -22.4747 -7.4539 -7.4539 -7.1314 -7.1314 -6.6302 -6.6302 -6.5935 -6.5935 -6.4105 -6.4105 -6.1973 -6.1973 -5.8591 -5.8591 3.0596 3.0596 3.1736 3.1736 3.2214 3.2214 6.0962 6.0962 8.3482 8.3482 8.3603 8.3603 9.9710 9.9710 k = 0.0767 0.0443 0.1253 ( 3237 PWs) bands (ev): -22.5993 -22.5993 -22.4735 -22.4735 -7.4557 -7.4557 -7.1215 -7.1215 -6.6280 -6.6280 -6.5990 -6.5990 -6.3894 -6.3894 -6.1948 -6.1948 -5.8858 -5.8858 3.0693 3.0693 3.1686 3.1686 3.2123 3.2123 6.0263 6.0263 8.3345 8.3345 8.3468 8.3468 10.0309 10.0309 k = 0.0682 0.0394 0.1113 ( 3237 PWs) bands (ev): -22.6004 -22.6004 -22.4725 -22.4725 -7.4575 -7.4575 -7.1125 -7.1125 -6.6264 -6.6264 -6.6039 -6.6039 -6.3669 -6.3669 -6.1924 -6.1924 -5.9131 -5.9131 3.0785 3.0785 3.1646 3.1646 3.2039 3.2039 5.9618 5.9618 8.3222 8.3222 8.3337 8.3337 10.0900 10.0900 k = 0.0597 0.0344 0.0974 ( 3233 PWs) bands (ev): -22.6014 -22.6014 -22.4716 -22.4716 -7.4591 -7.4591 -7.1044 -7.1044 -6.6251 -6.6251 -6.6082 -6.6082 -6.3433 -6.3433 -6.1902 -6.1902 -5.9409 -5.9409 3.0864 3.0864 3.1622 3.1622 3.1965 3.1965 5.9031 5.9031 8.3114 8.3114 8.3213 8.3213 10.1467 10.1467 k = 0.0511 0.0295 0.0835 ( 3223 PWs) bands (ev): -22.6023 -22.6023 -22.4708 -22.4708 -7.4605 -7.4605 -7.0973 -7.0973 -6.6242 -6.6242 -6.6120 -6.6120 -6.3186 -6.3186 -6.1883 -6.1883 -5.9690 -5.9690 3.0927 3.0927 3.1614 3.1614 3.1900 3.1900 5.8509 5.8509 8.3020 8.3020 8.3100 8.3100 10.1996 10.1996 k = 0.0426 0.0246 0.0696 ( 3225 PWs) bands (ev): -22.6030 -22.6030 -22.4701 -22.4701 -7.4618 -7.4618 -7.0912 -7.0912 -6.6236 -6.6236 -6.6152 -6.6152 -6.2932 -6.2932 -6.1866 -6.1866 -5.9974 -5.9974 3.0971 3.0971 3.1622 3.1622 3.1844 3.1844 5.8057 5.8057 8.2940 8.2940 8.3000 8.3000 10.2471 10.2471 k = 0.0341 0.0197 0.0557 ( 3225 PWs) bands (ev): -22.6036 -22.6036 -22.4696 -22.4696 -7.4628 -7.4628 -7.0862 -7.0862 -6.6231 -6.6231 -6.6178 -6.6178 -6.2672 -6.2672 -6.1852 -6.1852 -6.0257 -6.0257 3.0996 3.0996 3.1643 3.1643 3.1799 3.1799 5.7680 5.7680 8.2875 8.2875 8.2915 8.2915 10.2873 10.2873 k = 0.0256 0.0148 0.0418 ( 3229 PWs) bands (ev): -22.6041 -22.6041 -22.4691 -22.4691 -7.4637 -7.4637 -7.0823 -7.0823 -6.6228 -6.6228 -6.6198 -6.6198 -6.2410 -6.2410 -6.1841 -6.1841 -6.0536 -6.0536 3.1008 3.1008 3.1670 3.1670 3.1764 3.1764 5.7382 5.7382 8.2824 8.2824 8.2848 8.2848 10.3181 10.3181 k = 0.0170 0.0098 0.0278 ( 3233 PWs) bands (ev): -22.6045 -22.6045 -22.4688 -22.4688 -7.4643 -7.4643 -7.0795 -7.0795 -6.6226 -6.6226 -6.6213 -6.6213 -6.2155 -6.2155 -6.1833 -6.1833 -6.0803 -6.0803 3.1013 3.1013 3.1695 3.1695 3.1739 3.1739 5.7167 5.7167 8.2788 8.2788 8.2799 8.2799 10.3364 10.3364 k = 0.0085 0.0049 0.0139 ( 3239 PWs) bands (ev): -22.6047 -22.6047 -22.4687 -22.4687 -7.4646 -7.4646 -7.0778 -7.0778 -6.6225 -6.6225 -6.6222 -6.6222 -6.1933 -6.1933 -6.1828 -6.1828 -6.1033 -6.1033 3.1013 3.1013 3.1712 3.1712 3.1724 3.1724 5.7037 5.7037 8.2766 8.2766 8.2769 8.2769 10.3433 10.3433 k = 0.0000 0.0000 0.0000 ( 3215 PWs) bands (ev): -22.6047 -22.6047 -22.4686 -22.4686 -7.4648 -7.4648 -7.0773 -7.0773 -6.6225 -6.6225 -6.6225 -6.6225 -6.1826 -6.1826 -6.1826 -6.1826 -6.1142 -6.1142 3.1013 3.1013 3.1719 3.1719 3.1719 3.1719 5.6993 5.6993 8.2759 8.2759 8.2759 8.2759 10.3447 10.3447 k = 0.0000 0.0000 0.0000 ( 3215 PWs) bands (ev): -22.6047 -22.6047 -22.4686 -22.4686 -7.4648 -7.4648 -7.0773 -7.0773 -6.6225 -6.6225 -6.6225 -6.6225 -6.1826 -6.1826 -6.1826 -6.1826 -6.1142 -6.1142 3.1013 3.1013 3.1719 3.1719 3.1719 3.1719 5.6993 5.6993 8.2759 8.2759 8.2759 8.2759 10.3447 10.3447 k = 0.0139 0.0080 0.0057 ( 3239 PWs) bands (ev): -22.6047 -22.6047 -22.4687 -22.4687 -7.4646 -7.4646 -7.0778 -7.0778 -6.6224 -6.6224 -6.6223 -6.6223 -6.1932 -6.1932 -6.1829 -6.1829 -6.1033 -6.1033 3.1013 3.1013 3.1713 3.1713 3.1723 3.1723 5.7036 5.7036 8.2767 8.2767 8.2768 8.2768 10.3433 10.3433 k = 0.0278 0.0160 0.0113 ( 3230 PWs) bands (ev): -22.6045 -22.6045 -22.4688 -22.4688 -7.4643 -7.4643 -7.0795 -7.0795 -6.6221 -6.6221 -6.6218 -6.6218 -6.2152 -6.2152 -6.1836 -6.1836 -6.0803 -6.0803 3.1013 3.1013 3.1697 3.1697 3.1736 3.1736 5.7166 5.7166 8.2792 8.2792 8.2795 8.2795 10.3352 10.3352 k = 0.0417 0.0241 0.0170 ( 3227 PWs) bands (ev): -22.6041 -22.6041 -22.4691 -22.4691 -7.4637 -7.4637 -7.0823 -7.0823 -6.6217 -6.6217 -6.6210 -6.6210 -6.2403 -6.2403 -6.1849 -6.1849 -6.0535 -6.0535 3.1010 3.1010 3.1673 3.1673 3.1759 3.1759 5.7381 5.7381 8.2833 8.2833 8.2839 8.2839 10.3131 10.3131 k = 0.0556 0.0321 0.0227 ( 3221 PWs) bands (ev): -22.6036 -22.6036 -22.4696 -22.4696 -7.4628 -7.4628 -7.0861 -7.0861 -6.6212 -6.6212 -6.6198 -6.6198 -6.2660 -6.2660 -6.1867 -6.1867 -6.0254 -6.0254 3.1001 3.1001 3.1647 3.1647 3.1790 3.1790 5.7677 5.7677 8.2891 8.2891 8.2902 8.2902 10.2775 10.2775 k = 0.0694 0.0401 0.0284 ( 3227 PWs) bands (ev): -22.6030 -22.6030 -22.4701 -22.4701 -7.4618 -7.4618 -7.0910 -7.0910 -6.6206 -6.6206 -6.6183 -6.6183 -6.2914 -6.2914 -6.1889 -6.1889 -5.9968 -5.9968 3.0983 3.0983 3.1625 3.1625 3.1829 3.1829 5.8052 5.8052 8.2965 8.2965 8.2982 8.2982 10.2319 10.2319 k = 0.0833 0.0481 0.0340 ( 3221 PWs) bands (ev): -22.6023 -22.6023 -22.4708 -22.4708 -7.4605 -7.4605 -7.0969 -7.0969 -6.6200 -6.6200 -6.6165 -6.6165 -6.3162 -6.3162 -6.1917 -6.1917 -5.9682 -5.9682 3.0950 3.0950 3.1613 3.1613 3.1877 3.1877 5.8500 5.8500 8.3055 8.3055 8.3080 8.3080 10.1787 10.1787 k = 0.0972 0.0561 0.0397 ( 3221 PWs) bands (ev): -22.6014 -22.6014 -22.4716 -22.4716 -7.4590 -7.4590 -7.1038 -7.1038 -6.6195 -6.6195 -6.6144 -6.6144 -6.3400 -6.3400 -6.1949 -6.1949 -5.9396 -5.9396 3.0902 3.0902 3.1617 3.1617 3.1933 3.1933 5.9018 5.9018 8.3162 8.3162 8.3196 8.3196 10.1197 10.1197 k = 0.1111 0.0642 0.0454 ( 3227 PWs) bands (ev): -22.6004 -22.6004 -22.4725 -22.4725 -7.4573 -7.4573 -7.1116 -7.1116 -6.6192 -6.6192 -6.6119 -6.6119 -6.3627 -6.3627 -6.1987 -6.1987 -5.9113 -5.9113 3.0838 3.0838 3.1638 3.1638 3.1997 3.1997 5.9599 5.9599 8.3286 8.3286 8.3329 8.3329 10.0565 10.0565 k = 0.1250 0.0722 0.0510 ( 3227 PWs) bands (ev): -22.5993 -22.5993 -22.4735 -22.4735 -7.4554 -7.4554 -7.1201 -7.1201 -6.6193 -6.6193 -6.6091 -6.6091 -6.3840 -6.3840 -6.2028 -6.2028 -5.8835 -5.8835 3.0764 3.0764 3.1674 3.1674 3.2067 3.2067 6.0238 6.0238 8.3426 8.3426 8.3480 8.3480 9.9906 9.9906 k = 0.1389 0.0802 0.0567 ( 3236 PWs) bands (ev): -22.5981 -22.5981 -22.4747 -22.4747 -7.4534 -7.4534 -7.1295 -7.1295 -6.6200 -6.6200 -6.6059 -6.6059 -6.4037 -6.4037 -6.2075 -6.2075 -5.8561 -5.8561 3.0683 3.0683 3.1724 3.1724 3.2145 3.2145 6.0928 6.0928 8.3582 8.3582 8.3648 8.3648 9.9231 9.9231 k = 0.1528 0.0882 0.0624 ( 3239 PWs) bands (ev): -22.5967 -22.5967 -22.4760 -22.4760 -7.4513 -7.4513 -7.1395 -7.1395 -6.6214 -6.6214 -6.6025 -6.6025 -6.4215 -6.4215 -6.2125 -6.2125 -5.8294 -5.8294 3.0601 3.0601 3.1784 3.1784 3.2228 3.2228 6.1664 6.1664 8.3755 8.3755 8.3833 8.3833 9.8551 9.8551 k = 0.1667 0.0962 0.0680 ( 3242 PWs) bands (ev): -22.5952 -22.5952 -22.4773 -22.4773 -7.4491 -7.4491 -7.1501 -7.1501 -6.6238 -6.6238 -6.5987 -6.5987 -6.4373 -6.4373 -6.2180 -6.2180 -5.8034 -5.8034 3.0521 3.0521 3.1854 3.1854 3.2317 3.2317 6.2438 6.2438 8.3943 8.3943 8.4035 8.4035 9.7876 9.7876 k = 0.1806 0.1042 0.0737 ( 3245 PWs) bands (ev): -22.5936 -22.5936 -22.4788 -22.4788 -7.4467 -7.4467 -7.1611 -7.1611 -6.6274 -6.6274 -6.5946 -6.5946 -6.4508 -6.4508 -6.2239 -6.2239 -5.7781 -5.7781 3.0445 3.0445 3.1932 3.1932 3.2411 3.2411 6.3244 6.3244 8.4148 8.4148 8.4253 8.4253 9.7212 9.7212 k = 0.1944 0.1123 0.0794 ( 3263 PWs) bands (ev): -22.5919 -22.5919 -22.4804 -22.4804 -7.4444 -7.4444 -7.1725 -7.1725 -6.6322 -6.6322 -6.5903 -6.5903 -6.4620 -6.4620 -6.2302 -6.2302 -5.7536 -5.7536 3.0377 3.0377 3.2015 3.2015 3.2510 3.2510 6.4076 6.4076 8.4368 8.4368 8.4487 8.4487 9.6565 9.6565 k = 0.2083 0.1203 0.0851 ( 3251 PWs) bands (ev): -22.5901 -22.5901 -22.4821 -22.4821 -7.4420 -7.4420 -7.1841 -7.1841 -6.6384 -6.6384 -6.5855 -6.5855 -6.4707 -6.4707 -6.2368 -6.2368 -5.7300 -5.7300 3.0319 3.0319 3.2103 3.2103 3.2612 3.2612 6.4926 6.4926 8.4603 8.4603 8.4737 8.4737 9.5941 9.5941 k = 0.2222 0.1283 0.0907 ( 3245 PWs) bands (ev): -22.5881 -22.5881 -22.4839 -22.4839 -7.4397 -7.4397 -7.1957 -7.1957 -6.6459 -6.6459 -6.5805 -6.5805 -6.4772 -6.4772 -6.2438 -6.2438 -5.7074 -5.7074 3.0271 3.0271 3.2195 3.2195 3.2717 3.2717 6.5788 6.5788 8.4853 8.4853 8.5001 8.5001 9.5340 9.5340 k = 0.2361 0.1363 0.0964 ( 3239 PWs) bands (ev): -22.5861 -22.5861 -22.4858 -22.4858 -7.4375 -7.4375 -7.2074 -7.2074 -6.6544 -6.6544 -6.5752 -6.5752 -6.4816 -6.4816 -6.2511 -6.2511 -5.6858 -5.6858 3.0233 3.0233 3.2290 3.2290 3.2824 3.2824 6.6654 6.6654 8.5116 8.5116 8.5279 8.5279 9.4764 9.4764 k = 0.2500 0.1443 0.1021 ( 3233 PWs) bands (ev): -22.5840 -22.5840 -22.4878 -22.4878 -7.4354 -7.4354 -7.2189 -7.2189 -6.6638 -6.6638 -6.5696 -6.5696 -6.4843 -6.4843 -6.2588 -6.2588 -5.6651 -5.6651 3.0208 3.0208 3.2387 3.2387 3.2932 3.2932 6.7518 6.7518 8.5392 8.5392 8.5570 8.5570 9.4212 9.4212 k = 0.2639 0.1524 0.1077 ( 3239 PWs) bands (ev): -22.5818 -22.5818 -22.4898 -22.4898 -7.4336 -7.4336 -7.2300 -7.2300 -6.6737 -6.6737 -6.5637 -6.5637 -6.4855 -6.4855 -6.2667 -6.2667 -5.6455 -5.6455 3.0193 3.0193 3.2484 3.2484 3.3041 3.3041 6.8374 6.8374 8.5680 8.5680 8.5872 8.5872 9.3679 9.3679 k = 0.2778 0.1604 0.1134 ( 3227 PWs) bands (ev): -22.5795 -22.5795 -22.4920 -22.4920 -7.4320 -7.4320 -7.2407 -7.2407 -6.6839 -6.6839 -6.5575 -6.5575 -6.4856 -6.4856 -6.2749 -6.2749 -5.6270 -5.6270 3.0190 3.0190 3.2582 3.2582 3.3150 3.3150 6.9215 6.9215 8.5978 8.5978 8.6185 8.6185 9.3161 9.3161 k = 0.2917 0.1684 0.1191 ( 3230 PWs) bands (ev): -22.5771 -22.5771 -22.4942 -22.4942 -7.4308 -7.4308 -7.2508 -7.2508 -6.6941 -6.6941 -6.5511 -6.5511 -6.4849 -6.4849 -6.2833 -6.2833 -5.6096 -5.6096 3.0197 3.0197 3.2679 3.2679 3.3257 3.3257 7.0035 7.0035 8.6285 8.6285 8.6506 8.6506 9.2649 9.2649 k = 0.3056 0.1764 0.1247 ( 3230 PWs) bands (ev): -22.5746 -22.5746 -22.4966 -22.4966 -7.4299 -7.4299 -7.2602 -7.2602 -6.7041 -6.7041 -6.5443 -6.5443 -6.4836 -6.4836 -6.2920 -6.2920 -5.5934 -5.5934 3.0214 3.0214 3.2775 3.2775 3.3363 3.3363 7.0830 7.0830 8.6599 8.6599 8.6833 8.6833 9.2137 9.2137 k = 0.3194 0.1844 0.1304 ( 3239 PWs) bands (ev): -22.5721 -22.5721 -22.4990 -22.4990 -7.4295 -7.4295 -7.2688 -7.2688 -6.7139 -6.7139 -6.5373 -6.5373 -6.4818 -6.4818 -6.3008 -6.3008 -5.5782 -5.5782 3.0239 3.0239 3.2868 3.2868 3.3465 3.3465 7.1596 7.1596 8.6917 8.6917 8.7165 8.7165 9.1615 9.1615 k = 0.3333 0.1925 0.1361 ( 3239 PWs) bands (ev): -22.5695 -22.5695 -22.5015 -22.5015 -7.4296 -7.4296 -7.2764 -7.2764 -6.7232 -6.7232 -6.5301 -6.5301 -6.4797 -6.4797 -6.3099 -6.3099 -5.5642 -5.5642 3.0270 3.0270 3.2958 3.2958 3.3564 3.3564 7.2329 7.2329 8.7236 8.7236 8.7499 8.7499 9.1076 9.1076 k = 0.3472 0.2005 0.1418 ( 3251 PWs) bands (ev): -22.5668 -22.5668 -22.5040 -22.5040 -7.4302 -7.4302 -7.2830 -7.2830 -6.7321 -6.7321 -6.5226 -6.5226 -6.4775 -6.4775 -6.3191 -6.3191 -5.5513 -5.5513 3.0308 3.0308 3.3044 3.3044 3.3659 3.3659 7.3028 7.3028 8.7554 8.7554 8.7830 8.7830 9.0519 9.0519 k = 0.3611 0.2085 0.1474 ( 3233 PWs) bands (ev): -22.5641 -22.5641 -22.5066 -22.5066 -7.4312 -7.4312 -7.2887 -7.2887 -6.7404 -6.7404 -6.5149 -6.5149 -6.4752 -6.4752 -6.3284 -6.3284 -5.5396 -5.5396 3.0349 3.0349 3.3125 3.3125 3.3748 3.3748 7.3692 7.3692 8.7864 8.7864 8.8157 8.8157 8.9943 8.9943 k = 0.3750 0.2165 0.1531 ( 3230 PWs) bands (ev): -22.5613 -22.5613 -22.5093 -22.5093 -7.4326 -7.4326 -7.2933 -7.2933 -6.7481 -6.7481 -6.5070 -6.5070 -6.4729 -6.4729 -6.3378 -6.3378 -5.5290 -5.5290 3.0392 3.0392 3.3201 3.3201 3.3832 3.3832 7.4321 7.4321 8.8157 8.8157 8.8475 8.8475 8.9359 8.9359 k = 0.3889 0.2245 0.1588 ( 3227 PWs) bands (ev): -22.5585 -22.5585 -22.5120 -22.5120 -7.4344 -7.4344 -7.2971 -7.2971 -6.7551 -6.7551 -6.4988 -6.4988 -6.4707 -6.4707 -6.3473 -6.3473 -5.5195 -5.5195 3.0436 3.0436 3.3271 3.3271 3.3908 3.3908 7.4913 7.4913 8.8368 8.8368 8.8779 8.8779 8.8835 8.8835 k = 0.4028 0.2325 0.1644 ( 3232 PWs) bands (ev): -22.5557 -22.5557 -22.5148 -22.5148 -7.4364 -7.4364 -7.3001 -7.3001 -6.7613 -6.7613 -6.4905 -6.4905 -6.4686 -6.4686 -6.3568 -6.3568 -5.5112 -5.5112 3.0480 3.0480 3.3334 3.3334 3.3978 3.3978 7.5469 7.5469 8.8048 8.8048 8.8825 8.8825 8.9066 8.9066 k = 0.4167 0.2406 0.1701 ( 3226 PWs) bands (ev): -22.5528 -22.5528 -22.5176 -22.5176 -7.4384 -7.4384 -7.3023 -7.3023 -6.7668 -6.7668 -6.4820 -6.4820 -6.4667 -6.4667 -6.3664 -6.3664 -5.5040 -5.5040 3.0521 3.0521 3.3390 3.3390 3.4039 3.4039 7.5987 7.5987 8.7485 8.7485 8.9051 8.9051 8.9329 8.9329 k = 0.4306 0.2486 0.1758 ( 3220 PWs) bands (ev): -22.5499 -22.5499 -22.5204 -22.5204 -7.4404 -7.4404 -7.3040 -7.3040 -6.7715 -6.7715 -6.4735 -6.4735 -6.4651 -6.4651 -6.3759 -6.3759 -5.4979 -5.4979 3.0558 3.0558 3.3438 3.3438 3.4092 3.4092 7.6461 7.6461 8.6932 8.6932 8.9271 8.9271 8.9563 8.9563 k = 0.4444 0.2566 0.1814 ( 3220 PWs) bands (ev): -22.5469 -22.5469 -22.5233 -22.5233 -7.4422 -7.4422 -7.3051 -7.3051 -6.7754 -6.7754 -6.4648 -6.4648 -6.4637 -6.4637 -6.3853 -6.3853 -5.4929 -5.4929 3.0591 3.0591 3.3478 3.3478 3.4136 3.4136 7.6884 7.6884 8.6425 8.6425 8.9463 8.9463 8.9764 8.9764 k = 0.4583 0.2646 0.1871 ( 3220 PWs) bands (ev): -22.5440 -22.5440 -22.5262 -22.5262 -7.4437 -7.4437 -7.3060 -7.3060 -6.7785 -6.7785 -6.4626 -6.4626 -6.4562 -6.4562 -6.3945 -6.3945 -5.4891 -5.4891 3.0617 3.0617 3.3509 3.3509 3.4171 3.4171 7.7242 7.7242 8.5989 8.5989 8.9620 8.9620 8.9926 8.9926 k = 0.4722 0.2726 0.1928 ( 3217 PWs) bands (ev): -22.5410 -22.5410 -22.5292 -22.5292 -7.4448 -7.4448 -7.3065 -7.3065 -6.7807 -6.7807 -6.4618 -6.4618 -6.4480 -6.4480 -6.4032 -6.4032 -5.4863 -5.4863 3.0637 3.0637 3.3532 3.3532 3.4195 3.4195 7.7519 7.7519 8.5650 8.5650 8.9736 8.9736 9.0046 9.0046 k = 0.4861 0.2807 0.1985 ( 3214 PWs) bands (ev): -22.5380 -22.5380 -22.5321 -22.5321 -7.4456 -7.4456 -7.3068 -7.3068 -6.7820 -6.7820 -6.4613 -6.4613 -6.4408 -6.4408 -6.4106 -6.4106 -5.4847 -5.4847 3.0649 3.0649 3.3546 3.3546 3.4211 3.4211 7.7697 7.7697 8.5433 8.5433 8.9807 8.9807 9.0119 9.0119 k = 0.5000 0.2887 0.2041 ( 3214 PWs) bands (ev): -22.5352 -22.5352 -22.5350 -22.5350 -7.4458 -7.4458 -7.3069 -7.3069 -6.7824 -6.7824 -6.4611 -6.4611 -6.4375 -6.4375 -6.4140 -6.4140 -5.4841 -5.4841 3.0653 3.0653 3.3550 3.3550 3.4216 3.4216 7.7758 7.7758 8.5358 8.5358 8.9831 8.9831 9.0143 9.0143 k = 0.5000 0.2887 0.2041 ( 3214 PWs) bands (ev): -22.5352 -22.5352 -22.5350 -22.5350 -7.4458 -7.4458 -7.3069 -7.3069 -6.7824 -6.7824 -6.4611 -6.4611 -6.4375 -6.4375 -6.4140 -6.4140 -5.4841 -5.4841 3.0653 3.0653 3.3550 3.3550 3.4216 3.4216 7.7758 7.7758 8.5358 8.5358 8.9831 8.9831 9.0143 9.0143 k = 0.5048 0.2748 0.2120 ( 3214 PWs) bands (ev): -22.5352 -22.5352 -22.5350 -22.5350 -7.4464 -7.4464 -7.3070 -7.3070 -6.7827 -6.7827 -6.4635 -6.4635 -6.4366 -6.4366 -6.4115 -6.4115 -5.4841 -5.4841 3.0657 3.0657 3.3549 3.3549 3.4214 3.4214 7.7712 7.7712 8.5374 8.5374 8.9856 8.9856 9.0170 9.0170 k = 0.5096 0.2609 0.2198 ( 3217 PWs) bands (ev): -22.5352 -22.5352 -22.5350 -22.5350 -7.4482 -7.4482 -7.3076 -7.3076 -6.7833 -6.7833 -6.4694 -6.4694 -6.4339 -6.4339 -6.4049 -6.4049 -5.4841 -5.4841 3.0670 3.0670 3.3546 3.3546 3.4209 3.4209 7.7580 7.7580 8.5421 8.5421 8.9927 8.9927 9.0252 9.0252 k = 0.5144 0.2470 0.2277 ( 3225 PWs) bands (ev): -22.5352 -22.5352 -22.5350 -22.5350 -7.4512 -7.4512 -7.3086 -7.3086 -6.7844 -6.7844 -6.4771 -6.4771 -6.4295 -6.4295 -6.3961 -6.3961 -5.4841 -5.4841 3.0691 3.0691 3.3539 3.3539 3.4202 3.4202 7.7367 7.7367 8.5497 8.5497 9.0028 9.0028 9.0393 9.0393 k = 0.5192 0.2332 0.2355 ( 3223 PWs) bands (ev): -22.5351 -22.5351 -22.5349 -22.5349 -7.4553 -7.4553 -7.3099 -7.3099 -6.7857 -6.7857 -6.4856 -6.4856 -6.4235 -6.4235 -6.3861 -6.3861 -5.4841 -5.4841 3.0721 3.0721 3.3527 3.3527 3.4196 3.4196 7.7086 7.7086 8.5601 8.5601 9.0149 9.0149 9.0586 9.0586 k = 0.5240 0.2193 0.2434 ( 3226 PWs) bands (ev): -22.5351 -22.5351 -22.5349 -22.5349 -7.4604 -7.4604 -7.3116 -7.3116 -6.7872 -6.7872 -6.4943 -6.4943 -6.4161 -6.4161 -6.3755 -6.3755 -5.4841 -5.4841 3.0757 3.0757 3.3507 3.3507 3.4193 3.4193 7.6750 7.6750 8.5731 8.5731 9.0291 9.0291 9.0812 9.0812 k = 0.5288 0.2054 0.2512 ( 3226 PWs) bands (ev): -22.5352 -22.5352 -22.5348 -22.5348 -7.4665 -7.4665 -7.3137 -7.3137 -6.7889 -6.7889 -6.5029 -6.5029 -6.4074 -6.4074 -6.3646 -6.3646 -5.4841 -5.4841 3.0800 3.0800 3.3480 3.3480 3.4195 3.4195 7.6370 7.6370 8.5884 8.5884 9.0454 9.0454 9.1049 9.1049 k = 0.5337 0.1915 0.2591 ( 3229 PWs) bands (ev): -22.5352 -22.5352 -22.5347 -22.5347 -7.4735 -7.4735 -7.3161 -7.3161 -6.7906 -6.7906 -6.5113 -6.5113 -6.3978 -6.3978 -6.3535 -6.3535 -5.4840 -5.4840 3.0848 3.0848 3.3443 3.3443 3.4206 3.4206 7.5959 7.5959 8.6057 8.6057 9.0641 9.0641 9.1275 9.1275 k = 0.5385 0.1776 0.2669 ( 3227 PWs) bands (ev): -22.5353 -22.5353 -22.5346 -22.5346 -7.4811 -7.4811 -7.3189 -7.3189 -6.7923 -6.7923 -6.5195 -6.5195 -6.3872 -6.3872 -6.3424 -6.3424 -5.4839 -5.4839 3.0899 3.0899 3.3397 3.3397 3.4225 3.4225 7.5528 7.5528 8.6245 8.6245 9.0851 9.0851 9.1472 9.1472 k = 0.5433 0.1638 0.2748 ( 3223 PWs) bands (ev): -22.5354 -22.5354 -22.5345 -22.5345 -7.4894 -7.4894 -7.3220 -7.3220 -6.7939 -6.7939 -6.5273 -6.5273 -6.3761 -6.3761 -6.3314 -6.3314 -5.4838 -5.4838 3.0952 3.0952 3.3344 3.3344 3.4254 3.4254 7.5084 7.5084 8.6443 8.6443 9.1082 9.1082 9.1630 9.1630 k = 0.5481 0.1499 0.2826 ( 3223 PWs) bands (ev): -22.5355 -22.5355 -22.5343 -22.5343 -7.4983 -7.4983 -7.3254 -7.3254 -6.7953 -6.7953 -6.5347 -6.5347 -6.3644 -6.3644 -6.3205 -6.3205 -5.4836 -5.4836 3.1003 3.1003 3.3287 3.3287 3.4291 3.4291 7.4636 7.4636 8.6645 8.6645 9.1329 9.1329 9.1752 9.1752 k = 0.5529 0.1360 0.2905 ( 3223 PWs) bands (ev): -22.5356 -22.5356 -22.5340 -22.5340 -7.5075 -7.5075 -7.3291 -7.3291 -6.7965 -6.7965 -6.5416 -6.5416 -6.3525 -6.3525 -6.3098 -6.3098 -5.4834 -5.4834 3.1049 3.1049 3.3232 3.3232 3.4336 3.4336 7.4190 7.4190 8.6843 8.6843 9.1560 9.1560 9.1871 9.1871 k = 0.5577 0.1221 0.2983 ( 3213 PWs) bands (ev): -22.5358 -22.5358 -22.5338 -22.5338 -7.5170 -7.5170 -7.3329 -7.3329 -6.7975 -6.7975 -6.5482 -6.5482 -6.3403 -6.3403 -6.2993 -6.2993 -5.4831 -5.4831 3.1086 3.1086 3.3181 3.3181 3.4388 3.4388 7.3750 7.3750 8.7026 8.7026 9.1694 9.1694 9.2079 9.2079 k = 0.5625 0.1083 0.3062 ( 3214 PWs) bands (ev): -22.5360 -22.5360 -22.5334 -22.5334 -7.5266 -7.5266 -7.3370 -7.3370 -6.7984 -6.7984 -6.5543 -6.5543 -6.3282 -6.3282 -6.2892 -6.2892 -5.4828 -5.4828 3.1110 3.1110 3.3142 3.3142 3.4445 3.4445 7.3321 7.3321 8.7182 8.7182 9.1737 9.1737 9.2384 9.2384 k = 0.5673 0.0944 0.3140 ( 3218 PWs) bands (ev): -22.5363 -22.5363 -22.5331 -22.5331 -7.5363 -7.5363 -7.3411 -7.3411 -6.7990 -6.7990 -6.5600 -6.5600 -6.3161 -6.3161 -6.2794 -6.2794 -5.4824 -5.4824 3.1117 3.1117 3.3119 3.3119 3.4506 3.4506 7.2906 7.2906 8.7299 8.7299 9.1758 9.1758 9.2738 9.2738 k = 0.5721 0.0805 0.3219 ( 3214 PWs) bands (ev): -22.5366 -22.5366 -22.5327 -22.5327 -7.5459 -7.5459 -7.3454 -7.3454 -6.7994 -6.7994 -6.5652 -6.5652 -6.3043 -6.3043 -6.2702 -6.2702 -5.4819 -5.4819 3.1103 3.1103 3.3116 3.3116 3.4571 3.4571 7.2508 7.2508 8.7365 8.7365 9.1794 9.1794 9.3123 9.3123 k = 0.5769 0.0666 0.3297 ( 3218 PWs) bands (ev): -22.5370 -22.5370 -22.5322 -22.5322 -7.5553 -7.5553 -7.3497 -7.3497 -6.7997 -6.7997 -6.5700 -6.5700 -6.2927 -6.2927 -6.2614 -6.2614 -5.4815 -5.4815 3.1065 3.1065 3.3135 3.3135 3.4638 3.4638 7.2130 7.2130 8.7373 8.7373 9.1865 9.1865 9.3533 9.3533 k = 0.5817 0.0527 0.3376 ( 3220 PWs) bands (ev): -22.5374 -22.5374 -22.5317 -22.5317 -7.5644 -7.5644 -7.3541 -7.3541 -6.7997 -6.7997 -6.5743 -6.5743 -6.2814 -6.2814 -6.2531 -6.2531 -5.4810 -5.4810 3.1004 3.1004 3.3177 3.3177 3.4707 3.4707 7.1773 7.1773 8.7320 8.7320 9.1978 9.1978 9.3967 9.3967 k = 0.5865 0.0389 0.3454 ( 3217 PWs) bands (ev): -22.5379 -22.5379 -22.5312 -22.5312 -7.5732 -7.5732 -7.3584 -7.3584 -6.7996 -6.7996 -6.5783 -6.5783 -6.2706 -6.2706 -6.2455 -6.2455 -5.4804 -5.4804 3.0923 3.0923 3.3239 3.3239 3.4776 3.4776 7.1440 7.1440 8.7213 8.7213 9.2134 9.2134 9.4422 9.4422 k = 0.5913 0.0250 0.3533 ( 3220 PWs) bands (ev): -22.5384 -22.5384 -22.5306 -22.5306 -7.5815 -7.5815 -7.3627 -7.3627 -6.7993 -6.7993 -6.5819 -6.5819 -6.2603 -6.2603 -6.2384 -6.2384 -5.4799 -5.4799 3.0823 3.0823 3.3320 3.3320 3.4845 3.4845 7.1131 7.1131 8.7064 8.7064 9.2323 9.2323 9.4896 9.4896 k = 0.5962 0.0111 0.3611 ( 3222 PWs) bands (ev): -22.5390 -22.5390 -22.5299 -22.5299 -7.5892 -7.5892 -7.3669 -7.3669 -6.7988 -6.7988 -6.5852 -6.5852 -6.2505 -6.2505 -6.2320 -6.2320 -5.4794 -5.4794 3.0708 3.0708 3.3415 3.3415 3.4912 3.4912 7.0848 7.0848 8.6886 8.6886 9.2535 9.2535 9.5385 9.5385 k = 0.6010-0.0028 0.3690 ( 3223 PWs) bands (ev): -22.5396 -22.5396 -22.5292 -22.5292 -7.5963 -7.5963 -7.3711 -7.3711 -6.7981 -6.7981 -6.5881 -6.5881 -6.2414 -6.2414 -6.2261 -6.2261 -5.4789 -5.4789 3.0582 3.0582 3.3520 3.3520 3.4978 3.4978 7.0591 7.0591 8.6693 8.6693 9.2755 9.2755 9.5886 9.5886 k = 0.6058-0.0167 0.3768 ( 3221 PWs) bands (ev): -22.5403 -22.5403 -22.5285 -22.5285 -7.6026 -7.6026 -7.3751 -7.3751 -6.7973 -6.7973 -6.5908 -6.5908 -6.2333 -6.2333 -6.2206 -6.2206 -5.4785 -5.4785 3.0447 3.0447 3.3633 3.3633 3.5041 3.5041 7.0362 7.0362 8.6498 8.6498 9.2968 9.2968 9.6392 9.6392 k = 0.6106-0.0305 0.3847 ( 3219 PWs) bands (ev): -22.5410 -22.5410 -22.5277 -22.5277 -7.6082 -7.6082 -7.3790 -7.3790 -6.7963 -6.7963 -6.5931 -6.5931 -6.2263 -6.2263 -6.2152 -6.2152 -5.4783 -5.4783 3.0306 3.0306 3.3750 3.3750 3.5101 3.5101 7.0162 7.0162 8.6310 8.6310 9.3161 9.3161 9.6883 9.6883 k = 0.6154-0.0444 0.3925 ( 3219 PWs) bands (ev): -22.5418 -22.5418 -22.5268 -22.5268 -7.6129 -7.6129 -7.3828 -7.3828 -6.7950 -6.7950 -6.5953 -6.5953 -6.2211 -6.2211 -6.2094 -6.2094 -5.4781 -5.4781 3.0161 3.0161 3.3870 3.3870 3.5157 3.5157 6.9990 6.9990 8.6138 8.6138 9.3320 9.3320 9.7302 9.7302 k = 0.6202-0.0583 0.4004 ( 3218 PWs) bands (ev): -22.5427 -22.5427 -22.5259 -22.5259 -7.6168 -7.6168 -7.3865 -7.3865 -6.7936 -6.7936 -6.5973 -6.5973 -6.2177 -6.2177 -6.2033 -6.2033 -5.4782 -5.4782 3.0014 3.0014 3.3989 3.3989 3.5208 3.5208 6.9848 6.9848 8.5991 8.5991 9.3433 9.3433 9.7484 9.7484 k = 0.6250-0.0722 0.4082 ( 3212 PWs) bands (ev): -22.5436 -22.5436 -22.5250 -22.5250 -7.6196 -7.6196 -7.3900 -7.3900 -6.7920 -6.7920 -6.5991 -6.5991 -6.2158 -6.2158 -6.1970 -6.1970 -5.4784 -5.4784 2.9865 2.9865 3.4106 3.4106 3.5253 3.5253 6.9735 6.9735 8.5874 8.5874 9.3486 9.3486 9.7350 9.7350 k = 0.6250-0.0722 0.4082 ( 3212 PWs) bands (ev): -22.5436 -22.5436 -22.5250 -22.5250 -7.6196 -7.6196 -7.3900 -7.3900 -6.7920 -6.7920 -6.5991 -6.5991 -6.2158 -6.2158 -6.1970 -6.1970 -5.4784 -5.4784 2.9865 2.9865 3.4106 3.4106 3.5253 3.5253 6.9735 6.9735 8.5874 8.5874 9.3486 9.3486 9.7350 9.7350 k = 0.6167-0.0674 0.4219 ( 3216 PWs) bands (ev): -22.5436 -22.5436 -22.5250 -22.5250 -7.6197 -7.6197 -7.3900 -7.3900 -6.7919 -6.7919 -6.5992 -6.5992 -6.2158 -6.2158 -6.1969 -6.1969 -5.4784 -5.4784 2.9875 2.9875 3.4086 3.4086 3.5263 3.5263 6.9736 6.9736 8.5883 8.5883 9.3392 9.3392 9.7450 9.7450 k = 0.6083-0.0625 0.4355 ( 3220 PWs) bands (ev): -22.5434 -22.5434 -22.5251 -22.5251 -7.6201 -7.6201 -7.3899 -7.3899 -6.7917 -6.7917 -6.5995 -6.5995 -6.2157 -6.2157 -6.1968 -6.1968 -5.4783 -5.4783 2.9905 2.9905 3.4030 3.4030 3.5292 3.5292 6.9741 6.9741 8.5909 8.5909 9.3136 9.3136 9.7724 9.7724 k = 0.6000-0.0577 0.4491 ( 3222 PWs) bands (ev): -22.5432 -22.5432 -22.5254 -22.5254 -7.6206 -7.6206 -7.3898 -7.3898 -6.7915 -6.7915 -6.5999 -6.5999 -6.2156 -6.2156 -6.1965 -6.1965 -5.4781 -5.4781 2.9954 2.9954 3.3943 3.3943 3.5334 3.5334 6.9748 6.9748 8.5954 8.5954 9.2772 9.2772 9.8117 9.8117 k = 0.5917-0.0529 0.4627 ( 3226 PWs) bands (ev): -22.5429 -22.5429 -22.5257 -22.5257 -7.6213 -7.6213 -7.3897 -7.3897 -6.7912 -6.7912 -6.6005 -6.6005 -6.2154 -6.2154 -6.1962 -6.1962 -5.4778 -5.4778 3.0022 3.0022 3.3831 3.3831 3.5384 3.5384 6.9757 6.9757 8.6017 8.6017 9.2345 9.2345 9.8576 9.8576 k = 0.5833-0.0481 0.4763 ( 3222 PWs) bands (ev): -22.5425 -22.5425 -22.5260 -22.5260 -7.6222 -7.6222 -7.3895 -7.3895 -6.7908 -6.7908 -6.6013 -6.6013 -6.2151 -6.2151 -6.1958 -6.1958 -5.4774 -5.4774 3.0109 3.0109 3.3699 3.3699 3.5436 3.5436 6.9767 6.9767 8.6100 8.6100 9.1889 9.1889 9.8795 9.8795 k = 0.5750-0.0433 0.4899 ( 3230 PWs) bands (ev): -22.5420 -22.5420 -22.5265 -22.5265 -7.6233 -7.6233 -7.3892 -7.3892 -6.7904 -6.7904 -6.6021 -6.6021 -6.2148 -6.2148 -6.1954 -6.1954 -5.4770 -5.4770 3.0213 3.0213 3.3550 3.3550 3.5489 3.5489 6.9778 6.9778 8.6203 8.6203 9.1423 9.1423 9.8762 9.8762 k = 0.5667-0.0385 0.5035 ( 3222 PWs) bands (ev): -22.5415 -22.5415 -22.5271 -22.5271 -7.6244 -7.6244 -7.3890 -7.3890 -6.7900 -6.7900 -6.6029 -6.6029 -6.2144 -6.2144 -6.1950 -6.1950 -5.4766 -5.4766 3.0335 3.0335 3.3389 3.3389 3.5538 3.5538 6.9787 6.9787 8.6327 8.6327 9.0958 9.0958 9.8729 9.8729 k = 0.5583-0.0337 0.5171 ( 3222 PWs) bands (ev): -22.5408 -22.5408 -22.5277 -22.5277 -7.6256 -7.6256 -7.3887 -7.3887 -6.7897 -6.7897 -6.6037 -6.6037 -6.2138 -6.2138 -6.1947 -6.1947 -5.4761 -5.4761 3.0472 3.0472 3.3217 3.3217 3.5584 3.5584 6.9796 6.9796 8.6472 8.6472 9.0504 9.0504 9.8706 9.8706 k = 0.5500-0.0289 0.5307 ( 3220 PWs) bands (ev): -22.5401 -22.5401 -22.5284 -22.5284 -7.6269 -7.6269 -7.3883 -7.3883 -6.7894 -6.7894 -6.6045 -6.6045 -6.2132 -6.2132 -6.1945 -6.1945 -5.4756 -5.4756 3.0623 3.0623 3.3036 3.3036 3.5624 3.5624 6.9802 6.9802 8.6638 8.6638 9.0066 9.0066 9.8695 9.8695 k = 0.5417-0.0241 0.5443 ( 3216 PWs) bands (ev): -22.5393 -22.5393 -22.5292 -22.5292 -7.6280 -7.6280 -7.3880 -7.3880 -6.7892 -6.7892 -6.6052 -6.6052 -6.2125 -6.2125 -6.1944 -6.1944 -5.4752 -5.4752 3.0788 3.0788 3.2848 3.2848 3.5658 3.5658 6.9805 6.9805 8.6824 8.6824 8.9649 8.9649 9.8698 9.8698 k = 0.5333-0.0192 0.5579 ( 3222 PWs) bands (ev): -22.5384 -22.5384 -22.5301 -22.5301 -7.6291 -7.6291 -7.3877 -7.3877 -6.7891 -6.7891 -6.6057 -6.6057 -6.2117 -6.2117 -6.1945 -6.1945 -5.4747 -5.4747 3.0963 3.0963 3.2654 3.2654 3.5686 3.5686 6.9806 6.9806 8.7028 8.7028 8.9257 8.9257 9.8715 9.8715 k = 0.5250-0.0144 0.5715 ( 3228 PWs) bands (ev): -22.5375 -22.5375 -22.5310 -22.5310 -7.6301 -7.6301 -7.3875 -7.3875 -6.7890 -6.7890 -6.6062 -6.6062 -6.2109 -6.2109 -6.1947 -6.1947 -5.4743 -5.4743 3.1147 3.1147 3.2458 3.2458 3.5708 3.5708 6.9805 6.9805 8.7249 8.7249 8.8893 8.8893 9.8744 9.8744 k = 0.5167-0.0096 0.5852 ( 3227 PWs) bands (ev): -22.5365 -22.5365 -22.5320 -22.5320 -7.6308 -7.6308 -7.3872 -7.3872 -6.7890 -6.7890 -6.6065 -6.6065 -6.2101 -6.2101 -6.1949 -6.1949 -5.4740 -5.4740 3.1333 3.1333 3.2264 3.2264 3.5724 3.5724 6.9803 6.9803 8.7483 8.7483 8.8560 8.8560 9.8778 9.8778 k = 0.5083-0.0048 0.5988 ( 3240 PWs) bands (ev): -22.5354 -22.5354 -22.5331 -22.5331 -7.6313 -7.6313 -7.3871 -7.3871 -6.7890 -6.7890 -6.6067 -6.6067 -6.2096 -6.2096 -6.1952 -6.1952 -5.4738 -5.4738 3.1507 3.1507 3.2086 3.2086 3.5733 3.5733 6.9801 6.9801 8.7722 8.7722 8.8264 8.8264 9.8810 9.8810 k = 0.5000 0.0000 0.6124 ( 3248 PWs) bands (ev): -22.5342 -22.5342 -22.5342 -22.5342 -7.6315 -7.6315 -7.3870 -7.3870 -6.7891 -6.7891 -6.6067 -6.6067 -6.2093 -6.2093 -6.1953 -6.1953 -5.4738 -5.4738 3.1599 3.1599 3.1992 3.1992 3.5736 3.5736 6.9799 6.9799 8.7903 8.7903 8.8065 8.8065 9.8825 9.8825 k = 0.5000 0.0000 0.6124 ( 3248 PWs) bands (ev): -22.5342 -22.5342 -22.5342 -22.5342 -7.6315 -7.6315 -7.3870 -7.3870 -6.7891 -6.7891 -6.6067 -6.6067 -6.2093 -6.2093 -6.1953 -6.1953 -5.4738 -5.4738 3.1599 3.1599 3.1992 3.1992 3.5736 3.5736 6.9799 6.9799 8.7903 8.7903 8.8065 8.8065 9.8825 9.8825 k = 0.5000 0.0096 0.5988 ( 3240 PWs) bands (ev): -22.5342 -22.5342 -22.5342 -22.5342 -7.6311 -7.6311 -7.3868 -7.3868 -6.7891 -6.7891 -6.6066 -6.6066 -6.2098 -6.2098 -6.1957 -6.1957 -5.4738 -5.4738 3.1601 3.1601 3.1994 3.1994 3.5730 3.5730 6.9811 6.9811 8.7912 8.7912 8.8076 8.8076 9.8751 9.8751 k = 0.5000 0.0192 0.5852 ( 3230 PWs) bands (ev): -22.5342 -22.5342 -22.5342 -22.5342 -7.6298 -7.6298 -7.3861 -7.3861 -6.7894 -6.7894 -6.6061 -6.6061 -6.2111 -6.2111 -6.1967 -6.1967 -5.4740 -5.4740 3.1606 3.1606 3.1998 3.1998 3.5710 3.5710 6.9847 6.9847 8.7934 8.7934 8.8116 8.8116 9.8543 9.8543 k = 0.5000 0.0289 0.5715 ( 3228 PWs) bands (ev): -22.5343 -22.5343 -22.5343 -22.5343 -7.6276 -7.6276 -7.3850 -7.3850 -6.7898 -6.7898 -6.6052 -6.6052 -6.2134 -6.2134 -6.1985 -6.1985 -5.4743 -5.4743 3.1613 3.1613 3.2007 3.2007 3.5678 3.5678 6.9906 6.9906 8.7955 8.7955 8.8195 8.8195 9.8230 9.8230 k = 0.5000 0.0385 0.5579 ( 3228 PWs) bands (ev): -22.5343 -22.5343 -22.5343 -22.5343 -7.6245 -7.6245 -7.3835 -7.3835 -6.7903 -6.7903 -6.6040 -6.6040 -6.2165 -6.2165 -6.2009 -6.2009 -5.4747 -5.4747 3.1621 3.1621 3.2021 3.2021 3.5634 3.5634 6.9990 6.9990 8.7970 8.7970 8.8317 8.8317 9.7845 9.7845 k = 0.5000 0.0481 0.5443 ( 3220 PWs) bands (ev): -22.5343 -22.5343 -22.5343 -22.5343 -7.6207 -7.6207 -7.3815 -7.3815 -6.7909 -6.7909 -6.6024 -6.6024 -6.2206 -6.2206 -6.2040 -6.2040 -5.4752 -5.4752 3.1625 3.1625 3.2043 3.2043 3.5578 3.5578 7.0099 7.0099 8.7979 8.7979 8.8479 8.8479 9.7415 9.7415 k = 0.5000 0.0577 0.5307 ( 3222 PWs) bands (ev): -22.5343 -22.5343 -22.5343 -22.5343 -7.6160 -7.6160 -7.3791 -7.3791 -6.7917 -6.7917 -6.6006 -6.6006 -6.2255 -6.2255 -6.2078 -6.2078 -5.4758 -5.4758 3.1625 3.1625 3.2075 3.2075 3.5512 3.5512 7.0232 7.0232 8.7982 8.7982 8.8675 8.8675 9.6959 9.6959 k = 0.5000 0.0674 0.5171 ( 3224 PWs) bands (ev): -22.5344 -22.5344 -22.5343 -22.5343 -7.6106 -7.6106 -7.3764 -7.3764 -6.7925 -6.7925 -6.5983 -6.5983 -6.2313 -6.2313 -6.2123 -6.2123 -5.4764 -5.4764 3.1618 3.1618 3.2119 3.2119 3.5437 3.5437 7.0391 7.0391 8.7979 8.7979 8.8902 8.8902 9.6492 9.6492 k = 0.5000 0.0770 0.5035 ( 3224 PWs) bands (ev): -22.5344 -22.5344 -22.5344 -22.5344 -7.6044 -7.6044 -7.3734 -7.3734 -6.7934 -6.7934 -6.5957 -6.5957 -6.2379 -6.2379 -6.2174 -6.2174 -5.4771 -5.4771 3.1604 3.1604 3.2173 3.2173 3.5355 3.5355 7.0575 7.0575 8.7967 8.7967 8.9153 8.9153 9.6022 9.6022 k = 0.5000 0.0866 0.4899 ( 3222 PWs) bands (ev): -22.5344 -22.5344 -22.5344 -22.5344 -7.5976 -7.5976 -7.3700 -7.3700 -6.7942 -6.7942 -6.5927 -6.5927 -6.2453 -6.2453 -6.2231 -6.2231 -5.4778 -5.4778 3.1582 3.1582 3.2238 3.2238 3.5266 3.5266 7.0785 7.0785 8.7945 8.7945 8.9424 8.9424 9.5556 9.5556 k = 0.5000 0.0962 0.4763 ( 3232 PWs) bands (ev): -22.5345 -22.5345 -22.5344 -22.5344 -7.5902 -7.5902 -7.3664 -7.3664 -6.7951 -6.7951 -6.5894 -6.5894 -6.2535 -6.2535 -6.2295 -6.2295 -5.4786 -5.4786 3.1554 3.1554 3.2313 3.2313 3.5172 3.5172 7.1021 7.1021 8.7910 8.7910 8.9710 8.9710 9.5100 9.5100 k = 0.5000 0.1058 0.4627 ( 3222 PWs) bands (ev): -22.5345 -22.5345 -22.5345 -22.5345 -7.5822 -7.5822 -7.3625 -7.3625 -6.7958 -6.7958 -6.5857 -6.5857 -6.2624 -6.2624 -6.2364 -6.2364 -5.4793 -5.4793 3.1519 3.1519 3.2395 3.2395 3.5075 3.5075 7.1284 7.1284 8.7860 8.7860 9.0005 9.0005 9.4654 9.4654 k = 0.5000 0.1155 0.4491 ( 3222 PWs) bands (ev): -22.5346 -22.5346 -22.5345 -22.5345 -7.5737 -7.5737 -7.3585 -7.3585 -6.7965 -6.7965 -6.5817 -6.5817 -6.2720 -6.2720 -6.2440 -6.2440 -5.4800 -5.4800 3.1478 3.1478 3.2484 3.2484 3.4976 3.4976 7.1572 7.1572 8.7792 8.7792 9.0300 9.0300 9.4223 9.4223 k = 0.5000 0.1251 0.4355 ( 3222 PWs) bands (ev): -22.5346 -22.5346 -22.5345 -22.5345 -7.5647 -7.5647 -7.3543 -7.3543 -6.7971 -6.7971 -6.5772 -6.5772 -6.2823 -6.2823 -6.2520 -6.2520 -5.4806 -5.4806 3.1432 3.1432 3.2578 3.2578 3.4877 3.4877 7.1885 7.1885 8.7706 8.7706 9.0589 9.0589 9.3808 9.3808 k = 0.5000 0.1347 0.4219 ( 3224 PWs) bands (ev): -22.5347 -22.5347 -22.5346 -22.5346 -7.5555 -7.5555 -7.3500 -7.3500 -6.7975 -6.7975 -6.5724 -6.5724 -6.2931 -6.2931 -6.2606 -6.2606 -5.4812 -5.4812 3.1381 3.1381 3.2675 3.2675 3.4781 3.4781 7.2222 7.2222 8.7600 8.7600 9.0862 9.0862 9.3409 9.3409 k = 0.5000 0.1443 0.4082 ( 3222 PWs) bands (ev): -22.5347 -22.5347 -22.5346 -22.5346 -7.5460 -7.5460 -7.3457 -7.3457 -6.7977 -6.7977 -6.5672 -6.5672 -6.3044 -6.3044 -6.2696 -6.2696 -5.4818 -5.4818 3.1327 3.1327 3.2775 3.2775 3.4687 3.4687 7.2582 7.2582 8.7475 8.7475 9.1110 9.1110 9.3029 9.3029 k = 0.5000 0.1540 0.3946 ( 3232 PWs) bands (ev): -22.5348 -22.5348 -22.5346 -22.5346 -7.5363 -7.5363 -7.3414 -7.3414 -6.7976 -6.7976 -6.5616 -6.5616 -6.3160 -6.3160 -6.2791 -6.2791 -5.4823 -5.4823 3.1269 3.1269 3.2874 3.2874 3.4598 3.4598 7.2963 7.2963 8.7330 8.7330 9.1319 9.1319 9.2669 9.2669 k = 0.5000 0.1636 0.3810 ( 3226 PWs) bands (ev): -22.5348 -22.5348 -22.5347 -22.5347 -7.5266 -7.5266 -7.3372 -7.3372 -6.7974 -6.7974 -6.5555 -6.5555 -6.3279 -6.3279 -6.2890 -6.2890 -5.4827 -5.4827 3.1209 3.1209 3.2973 3.2973 3.4515 3.4515 7.3364 7.3364 8.7168 8.7168 9.1478 9.1478 9.2333 9.2333 k = 0.5000 0.1732 0.3674 ( 3226 PWs) bands (ev): -22.5349 -22.5349 -22.5347 -22.5347 -7.5170 -7.5170 -7.3332 -7.3332 -6.7968 -6.7968 -6.5491 -6.5491 -6.3400 -6.3400 -6.2992 -6.2992 -5.4831 -5.4831 3.1147 3.1147 3.3068 3.3068 3.4440 3.4440 7.3781 7.3781 8.6993 8.6993 9.1563 9.1563 9.2035 9.2035 k = 0.5000 0.1828 0.3538 ( 3226 PWs) bands (ev): -22.5349 -22.5349 -22.5348 -22.5348 -7.5075 -7.5075 -7.3292 -7.3292 -6.7960 -6.7960 -6.5423 -6.5423 -6.3521 -6.3521 -6.3097 -6.3097 -5.4833 -5.4833 3.1085 3.1085 3.3159 3.3159 3.4373 3.4373 7.4211 7.4211 8.6806 8.6806 9.1516 9.1516 9.1827 9.1827 k = 0.5000 0.1925 0.3402 ( 3224 PWs) bands (ev): -22.5349 -22.5349 -22.5348 -22.5348 -7.4983 -7.4983 -7.3255 -7.3255 -6.7950 -6.7950 -6.5352 -6.5352 -6.3641 -6.3641 -6.3204 -6.3204 -5.4836 -5.4836 3.1023 3.1023 3.3243 3.3243 3.4316 3.4316 7.4649 7.4649 8.6614 8.6614 9.1315 9.1315 9.1728 9.1728 k = 0.5000 0.2021 0.3266 ( 3222 PWs) bands (ev): -22.5350 -22.5350 -22.5348 -22.5348 -7.4895 -7.4895 -7.3221 -7.3221 -6.7937 -6.7937 -6.5276 -6.5276 -6.3758 -6.3758 -6.3314 -6.3314 -5.4838 -5.4838 3.0962 3.0962 3.3318 3.3318 3.4269 3.4269 7.5092 7.5092 8.6421 8.6421 9.1077 9.1077 9.1624 9.1624 k = 0.5000 0.2117 0.3130 ( 3220 PWs) bands (ev): -22.5350 -22.5350 -22.5349 -22.5349 -7.4812 -7.4812 -7.3190 -7.3190 -6.7922 -6.7922 -6.5197 -6.5197 -6.3870 -6.3870 -6.3424 -6.3424 -5.4839 -5.4839 3.0905 3.0905 3.3383 3.3383 3.4234 3.4234 7.5531 7.5531 8.6230 8.6230 9.0849 9.0849 9.1473 9.1473 k = 0.5000 0.2213 0.2994 ( 3224 PWs) bands (ev): -22.5351 -22.5351 -22.5349 -22.5349 -7.4735 -7.4735 -7.3162 -7.3162 -6.7906 -6.7906 -6.5115 -6.5115 -6.3976 -6.3976 -6.3535 -6.3535 -5.4840 -5.4840 3.0851 3.0851 3.3436 3.3436 3.4210 3.4210 7.5960 7.5960 8.6049 8.6049 9.0640 9.0640 9.1278 9.1278 k = 0.5000 0.2309 0.2858 ( 3224 PWs) bands (ev): -22.5351 -22.5351 -22.5349 -22.5349 -7.4665 -7.4665 -7.3137 -7.3137 -6.7889 -6.7889 -6.5030 -6.5030 -6.4073 -6.4073 -6.3646 -6.3646 -5.4841 -5.4841 3.0801 3.0801 3.3477 3.3477 3.4197 3.4197 7.6370 7.6370 8.5880 8.5880 9.0454 9.0454 9.1052 9.1052 k = 0.5000 0.2406 0.2722 ( 3220 PWs) bands (ev): -22.5351 -22.5351 -22.5349 -22.5349 -7.4605 -7.4605 -7.3116 -7.3116 -6.7872 -6.7872 -6.4943 -6.4943 -6.4160 -6.4160 -6.3755 -6.3755 -5.4841 -5.4841 3.0758 3.0758 3.3506 3.3506 3.4193 3.4193 7.6749 7.6749 8.5730 8.5730 9.0291 9.0291 9.0814 9.0814 k = 0.5000 0.2502 0.2586 ( 3226 PWs) bands (ev): -22.5351 -22.5351 -22.5349 -22.5349 -7.4553 -7.4553 -7.3099 -7.3099 -6.7857 -6.7857 -6.4856 -6.4856 -6.4235 -6.4235 -6.3861 -6.3861 -5.4841 -5.4841 3.0721 3.0721 3.3526 3.3526 3.4196 3.4196 7.7086 7.7086 8.5601 8.5601 9.0150 9.0150 9.0587 9.0587 k = 0.5000 0.2598 0.2449 ( 3222 PWs) bands (ev): -22.5352 -22.5352 -22.5350 -22.5350 -7.4512 -7.4512 -7.3086 -7.3086 -6.7844 -6.7844 -6.4771 -6.4771 -6.4295 -6.4295 -6.3960 -6.3960 -5.4841 -5.4841 3.0691 3.0691 3.3539 3.3539 3.4202 3.4202 7.7367 7.7367 8.5497 8.5497 9.0028 9.0028 9.0393 9.0393 k = 0.5000 0.2694 0.2313 ( 3218 PWs) bands (ev): -22.5352 -22.5352 -22.5350 -22.5350 -7.4482 -7.4482 -7.3076 -7.3076 -6.7833 -6.7833 -6.4694 -6.4694 -6.4339 -6.4339 -6.4049 -6.4049 -5.4841 -5.4841 3.0670 3.0670 3.3546 3.3546 3.4209 3.4209 7.7580 7.7580 8.5421 8.5421 8.9927 8.9927 9.0252 9.0252 k = 0.5000 0.2791 0.2177 ( 3214 PWs) bands (ev): -22.5352 -22.5352 -22.5350 -22.5350 -7.4464 -7.4464 -7.3070 -7.3070 -6.7827 -6.7827 -6.4635 -6.4635 -6.4366 -6.4366 -6.4115 -6.4115 -5.4841 -5.4841 3.0657 3.0657 3.3549 3.3549 3.4214 3.4214 7.7712 7.7712 8.5374 8.5374 8.9856 8.9856 9.0170 9.0170 k = 0.5000 0.2887 0.2041 ( 3214 PWs) bands (ev): -22.5352 -22.5352 -22.5350 -22.5350 -7.4458 -7.4458 -7.3069 -7.3069 -6.7824 -6.7824 -6.4611 -6.4611 -6.4375 -6.4375 -6.4140 -6.4140 -5.4841 -5.4841 3.0653 3.0653 3.3550 3.3550 3.4216 3.4216 7.7758 7.7758 8.5358 8.5358 8.9831 8.9831 9.0143 9.0143 k = 0.5000 0.2887 0.2041 ( 3214 PWs) bands (ev): -22.5352 -22.5352 -22.5350 -22.5350 -7.4458 -7.4458 -7.3069 -7.3069 -6.7824 -6.7824 -6.4611 -6.4611 -6.4375 -6.4375 -6.4140 -6.4140 -5.4841 -5.4841 3.0653 3.0653 3.3550 3.3550 3.4216 3.4216 7.7758 7.7758 8.5358 8.5358 8.9831 8.9831 9.0143 9.0143 k = 0.4952 0.2859 0.2198 ( 3214 PWs) bands (ev): -22.5352 -22.5352 -22.5350 -22.5350 -7.4464 -7.4464 -7.3070 -7.3070 -6.7827 -6.7827 -6.4635 -6.4635 -6.4366 -6.4366 -6.4115 -6.4115 -5.4841 -5.4841 3.0657 3.0657 3.3549 3.3549 3.4214 3.4214 7.7712 7.7712 8.5374 8.5374 8.9856 8.9856 9.0170 9.0170 k = 0.4904 0.2831 0.2355 ( 3217 PWs) bands (ev): -22.5352 -22.5352 -22.5350 -22.5350 -7.4482 -7.4482 -7.3076 -7.3076 -6.7833 -6.7833 -6.4694 -6.4694 -6.4339 -6.4339 -6.4049 -6.4049 -5.4841 -5.4841 3.0670 3.0670 3.3546 3.3546 3.4209 3.4209 7.7580 7.7580 8.5421 8.5421 8.9927 8.9927 9.0252 9.0252 k = 0.4856 0.2803 0.2512 ( 3225 PWs) bands (ev): -22.5352 -22.5352 -22.5350 -22.5350 -7.4512 -7.4512 -7.3086 -7.3086 -6.7844 -6.7844 -6.4771 -6.4771 -6.4295 -6.4295 -6.3961 -6.3961 -5.4841 -5.4841 3.0691 3.0691 3.3539 3.3539 3.4202 3.4202 7.7367 7.7367 8.5497 8.5497 9.0028 9.0028 9.0393 9.0393 k = 0.4808 0.2776 0.2669 ( 3223 PWs) bands (ev): -22.5351 -22.5351 -22.5349 -22.5349 -7.4553 -7.4553 -7.3099 -7.3099 -6.7857 -6.7857 -6.4856 -6.4856 -6.4235 -6.4235 -6.3861 -6.3861 -5.4841 -5.4841 3.0721 3.0721 3.3527 3.3527 3.4196 3.4196 7.7086 7.7086 8.5601 8.5601 9.0149 9.0149 9.0586 9.0586 k = 0.4760 0.2748 0.2826 ( 3226 PWs) bands (ev): -22.5351 -22.5351 -22.5349 -22.5349 -7.4604 -7.4604 -7.3116 -7.3116 -6.7872 -6.7872 -6.4943 -6.4943 -6.4161 -6.4161 -6.3755 -6.3755 -5.4841 -5.4841 3.0757 3.0757 3.3507 3.3507 3.4193 3.4193 7.6750 7.6750 8.5731 8.5731 9.0291 9.0291 9.0812 9.0812 k = 0.4712 0.2720 0.2983 ( 3226 PWs) bands (ev): -22.5352 -22.5352 -22.5348 -22.5348 -7.4665 -7.4665 -7.3137 -7.3137 -6.7889 -6.7889 -6.5029 -6.5029 -6.4074 -6.4074 -6.3646 -6.3646 -5.4841 -5.4841 3.0800 3.0800 3.3480 3.3480 3.4195 3.4195 7.6370 7.6370 8.5884 8.5884 9.0454 9.0454 9.1049 9.1049 k = 0.4663 0.2692 0.3140 ( 3229 PWs) bands (ev): -22.5352 -22.5352 -22.5347 -22.5347 -7.4735 -7.4735 -7.3161 -7.3161 -6.7906 -6.7906 -6.5113 -6.5113 -6.3978 -6.3978 -6.3535 -6.3535 -5.4840 -5.4840 3.0848 3.0848 3.3443 3.3443 3.4206 3.4206 7.5959 7.5959 8.6057 8.6057 9.0641 9.0641 9.1275 9.1275 k = 0.4615 0.2665 0.3297 ( 3227 PWs) bands (ev): -22.5353 -22.5353 -22.5346 -22.5346 -7.4811 -7.4811 -7.3189 -7.3189 -6.7923 -6.7923 -6.5195 -6.5195 -6.3872 -6.3872 -6.3424 -6.3424 -5.4839 -5.4839 3.0899 3.0899 3.3397 3.3397 3.4225 3.4225 7.5528 7.5528 8.6245 8.6245 9.0851 9.0851 9.1472 9.1472 k = 0.4567 0.2637 0.3454 ( 3223 PWs) bands (ev): -22.5354 -22.5354 -22.5345 -22.5345 -7.4894 -7.4894 -7.3220 -7.3220 -6.7939 -6.7939 -6.5273 -6.5273 -6.3761 -6.3761 -6.3314 -6.3314 -5.4838 -5.4838 3.0952 3.0952 3.3344 3.3344 3.4254 3.4254 7.5084 7.5084 8.6443 8.6443 9.1082 9.1082 9.1630 9.1630 k = 0.4519 0.2609 0.3611 ( 3223 PWs) bands (ev): -22.5355 -22.5355 -22.5343 -22.5343 -7.4983 -7.4983 -7.3254 -7.3254 -6.7953 -6.7953 -6.5347 -6.5347 -6.3644 -6.3644 -6.3205 -6.3205 -5.4836 -5.4836 3.1003 3.1003 3.3287 3.3287 3.4291 3.4291 7.4636 7.4636 8.6645 8.6645 9.1329 9.1329 9.1752 9.1752 k = 0.4471 0.2581 0.3768 ( 3223 PWs) bands (ev): -22.5356 -22.5356 -22.5340 -22.5340 -7.5075 -7.5075 -7.3291 -7.3291 -6.7965 -6.7965 -6.5416 -6.5416 -6.3525 -6.3525 -6.3098 -6.3098 -5.4834 -5.4834 3.1049 3.1049 3.3232 3.3232 3.4336 3.4336 7.4190 7.4190 8.6843 8.6843 9.1560 9.1560 9.1871 9.1871 k = 0.4423 0.2554 0.3925 ( 3213 PWs) bands (ev): -22.5358 -22.5358 -22.5338 -22.5338 -7.5170 -7.5170 -7.3329 -7.3329 -6.7975 -6.7975 -6.5482 -6.5482 -6.3403 -6.3403 -6.2993 -6.2993 -5.4831 -5.4831 3.1086 3.1086 3.3181 3.3181 3.4388 3.4388 7.3750 7.3750 8.7026 8.7026 9.1694 9.1694 9.2079 9.2079 k = 0.4375 0.2526 0.4082 ( 3214 PWs) bands (ev): -22.5360 -22.5360 -22.5334 -22.5334 -7.5266 -7.5266 -7.3370 -7.3370 -6.7984 -6.7984 -6.5543 -6.5543 -6.3282 -6.3282 -6.2892 -6.2892 -5.4828 -5.4828 3.1110 3.1110 3.3142 3.3142 3.4445 3.4445 7.3321 7.3321 8.7182 8.7182 9.1737 9.1737 9.2384 9.2384 k = 0.4327 0.2498 0.4240 ( 3218 PWs) bands (ev): -22.5363 -22.5363 -22.5331 -22.5331 -7.5363 -7.5363 -7.3411 -7.3411 -6.7990 -6.7990 -6.5600 -6.5600 -6.3161 -6.3161 -6.2794 -6.2794 -5.4824 -5.4824 3.1117 3.1117 3.3119 3.3119 3.4506 3.4506 7.2906 7.2906 8.7299 8.7299 9.1758 9.1758 9.2738 9.2738 k = 0.4279 0.2470 0.4397 ( 3214 PWs) bands (ev): -22.5366 -22.5366 -22.5327 -22.5327 -7.5459 -7.5459 -7.3454 -7.3454 -6.7994 -6.7994 -6.5652 -6.5652 -6.3043 -6.3043 -6.2702 -6.2702 -5.4819 -5.4819 3.1103 3.1103 3.3116 3.3116 3.4571 3.4571 7.2508 7.2508 8.7365 8.7365 9.1794 9.1794 9.3123 9.3123 k = 0.4231 0.2443 0.4554 ( 3218 PWs) bands (ev): -22.5370 -22.5370 -22.5322 -22.5322 -7.5553 -7.5553 -7.3497 -7.3497 -6.7997 -6.7997 -6.5700 -6.5700 -6.2927 -6.2927 -6.2614 -6.2614 -5.4815 -5.4815 3.1065 3.1065 3.3135 3.3135 3.4638 3.4638 7.2130 7.2130 8.7373 8.7373 9.1865 9.1865 9.3533 9.3533 k = 0.4183 0.2415 0.4711 ( 3220 PWs) bands (ev): -22.5374 -22.5374 -22.5317 -22.5317 -7.5644 -7.5644 -7.3541 -7.3541 -6.7997 -6.7997 -6.5743 -6.5743 -6.2814 -6.2814 -6.2531 -6.2531 -5.4810 -5.4810 3.1004 3.1004 3.3177 3.3177 3.4707 3.4707 7.1773 7.1773 8.7320 8.7320 9.1978 9.1978 9.3967 9.3967 k = 0.4135 0.2387 0.4868 ( 3217 PWs) bands (ev): -22.5379 -22.5379 -22.5312 -22.5312 -7.5732 -7.5732 -7.3584 -7.3584 -6.7996 -6.7996 -6.5783 -6.5783 -6.2706 -6.2706 -6.2455 -6.2455 -5.4804 -5.4804 3.0923 3.0923 3.3239 3.3239 3.4776 3.4776 7.1440 7.1440 8.7213 8.7213 9.2134 9.2134 9.4422 9.4422 k = 0.4087 0.2359 0.5025 ( 3220 PWs) bands (ev): -22.5384 -22.5384 -22.5306 -22.5306 -7.5815 -7.5815 -7.3627 -7.3627 -6.7993 -6.7993 -6.5819 -6.5819 -6.2603 -6.2603 -6.2384 -6.2384 -5.4799 -5.4799 3.0823 3.0823 3.3320 3.3320 3.4845 3.4845 7.1131 7.1131 8.7064 8.7064 9.2323 9.2323 9.4896 9.4896 k = 0.4038 0.2332 0.5182 ( 3222 PWs) bands (ev): -22.5390 -22.5390 -22.5299 -22.5299 -7.5892 -7.5892 -7.3669 -7.3669 -6.7988 -6.7988 -6.5852 -6.5852 -6.2505 -6.2505 -6.2320 -6.2320 -5.4794 -5.4794 3.0708 3.0708 3.3415 3.3415 3.4912 3.4912 7.0848 7.0848 8.6886 8.6886 9.2535 9.2535 9.5385 9.5385 k = 0.3990 0.2304 0.5339 ( 3223 PWs) bands (ev): -22.5396 -22.5396 -22.5292 -22.5292 -7.5963 -7.5963 -7.3711 -7.3711 -6.7981 -6.7981 -6.5881 -6.5881 -6.2414 -6.2414 -6.2261 -6.2261 -5.4789 -5.4789 3.0582 3.0582 3.3520 3.3520 3.4978 3.4978 7.0591 7.0591 8.6693 8.6693 9.2755 9.2755 9.5886 9.5886 k = 0.3942 0.2276 0.5496 ( 3221 PWs) bands (ev): -22.5403 -22.5403 -22.5285 -22.5285 -7.6026 -7.6026 -7.3751 -7.3751 -6.7973 -6.7973 -6.5908 -6.5908 -6.2333 -6.2333 -6.2206 -6.2206 -5.4785 -5.4785 3.0447 3.0447 3.3633 3.3633 3.5041 3.5041 7.0362 7.0362 8.6498 8.6498 9.2968 9.2968 9.6392 9.6392 k = 0.3894 0.2248 0.5653 ( 3219 PWs) bands (ev): -22.5410 -22.5410 -22.5277 -22.5277 -7.6082 -7.6082 -7.3790 -7.3790 -6.7963 -6.7963 -6.5931 -6.5931 -6.2263 -6.2263 -6.2152 -6.2152 -5.4783 -5.4783 3.0306 3.0306 3.3750 3.3750 3.5101 3.5101 7.0162 7.0162 8.6310 8.6310 9.3161 9.3161 9.6883 9.6883 k = 0.3846 0.2221 0.5810 ( 3219 PWs) bands (ev): -22.5418 -22.5418 -22.5268 -22.5268 -7.6129 -7.6129 -7.3828 -7.3828 -6.7950 -6.7950 -6.5953 -6.5953 -6.2211 -6.2211 -6.2094 -6.2094 -5.4781 -5.4781 3.0161 3.0161 3.3870 3.3870 3.5157 3.5157 6.9990 6.9990 8.6138 8.6138 9.3320 9.3320 9.7302 9.7302 k = 0.3798 0.2193 0.5967 ( 3218 PWs) bands (ev): -22.5427 -22.5427 -22.5259 -22.5259 -7.6168 -7.6168 -7.3865 -7.3865 -6.7936 -6.7936 -6.5973 -6.5973 -6.2177 -6.2177 -6.2033 -6.2033 -5.4782 -5.4782 3.0014 3.0014 3.3989 3.3989 3.5208 3.5208 6.9848 6.9848 8.5991 8.5991 9.3433 9.3433 9.7484 9.7484 k = 0.3750 0.2165 0.6124 ( 3212 PWs) bands (ev): -22.5436 -22.5436 -22.5250 -22.5250 -7.6196 -7.6196 -7.3900 -7.3900 -6.7920 -6.7920 -6.5991 -6.5991 -6.2158 -6.2158 -6.1970 -6.1970 -5.4784 -5.4784 2.9865 2.9865 3.4106 3.4106 3.5253 3.5253 6.9735 6.9735 8.5874 8.5874 9.3486 9.3486 9.7350 9.7350 k = 0.6250-0.0722 0.4082 ( 3212 PWs) bands (ev): -22.5436 -22.5436 -22.5250 -22.5250 -7.6196 -7.6196 -7.3900 -7.3900 -6.7920 -6.7920 -6.5991 -6.5991 -6.2158 -6.2158 -6.1970 -6.1970 -5.4784 -5.4784 2.9865 2.9865 3.4106 3.4106 3.5253 3.5253 6.9735 6.9735 8.5874 8.5874 9.3486 9.3486 9.7350 9.7350 k = 0.6167-0.0866 0.4082 ( 3222 PWs) bands (ev): -22.5452 -22.5452 -22.5233 -22.5233 -7.6235 -7.6235 -7.3960 -7.3960 -6.7888 -6.7888 -6.6020 -6.6020 -6.2137 -6.2137 -6.1864 -6.1864 -5.4792 -5.4792 2.9610 2.9610 3.4302 3.4302 3.5325 3.5325 6.9569 6.9569 8.5698 8.5698 9.3538 9.3538 9.6967 9.6967 k = 0.6083-0.1010 0.4082 ( 3222 PWs) bands (ev): -22.5467 -22.5467 -22.5218 -22.5218 -7.6269 -7.6269 -7.4019 -7.4019 -6.7854 -6.7854 -6.6050 -6.6050 -6.2117 -6.2117 -6.1761 -6.1761 -5.4801 -5.4801 2.9362 2.9362 3.4490 3.4490 3.5392 3.5392 6.9414 6.9414 8.5522 8.5522 9.3623 9.3623 9.6608 9.6608 k = 0.6000-0.1155 0.4082 ( 3230 PWs) bands (ev): -22.5481 -22.5481 -22.5203 -22.5203 -7.6298 -7.6298 -7.4077 -7.4077 -6.7819 -6.7819 -6.6079 -6.6079 -6.2099 -6.2099 -6.1664 -6.1664 -5.4812 -5.4812 2.9122 2.9122 3.4670 3.4670 3.5454 3.5454 6.9267 6.9267 8.5348 8.5348 9.3737 9.3737 9.6273 9.6273 k = 0.5917-0.1299 0.4082 ( 3232 PWs) bands (ev): -22.5495 -22.5495 -22.5190 -22.5190 -7.6323 -7.6323 -7.4134 -7.4134 -6.7783 -6.7783 -6.6107 -6.6107 -6.2082 -6.2082 -6.1572 -6.1572 -5.4824 -5.4824 2.8893 2.8893 3.4840 3.4840 3.5512 3.5512 6.9130 6.9130 8.5181 8.5181 9.3875 9.3875 9.5964 9.5964 k = 0.5833-0.1443 0.4082 ( 3240 PWs) bands (ev): -22.5507 -22.5507 -22.5177 -22.5177 -7.6345 -7.6345 -7.4188 -7.4188 -6.7747 -6.7747 -6.6134 -6.6134 -6.2067 -6.2067 -6.1487 -6.1487 -5.4836 -5.4836 2.8677 2.8677 3.4999 3.4999 3.5565 3.5565 6.9003 6.9003 8.5022 8.5022 9.4033 9.4033 9.5681 9.5681 k = 0.5750-0.1588 0.4082 ( 3234 PWs) bands (ev): -22.5518 -22.5518 -22.5166 -22.5166 -7.6362 -7.6362 -7.4239 -7.4239 -6.7711 -6.7711 -6.6160 -6.6160 -6.2052 -6.2052 -6.1409 -6.1409 -5.4848 -5.4848 2.8475 2.8475 3.5147 3.5147 3.5613 3.5613 6.8885 6.8885 8.4875 8.4875 9.4207 9.4207 9.5424 9.5424 k = 0.5667-0.1732 0.4082 ( 3242 PWs) bands (ev): -22.5528 -22.5528 -22.5155 -22.5155 -7.6377 -7.6377 -7.4287 -7.4287 -6.7677 -6.7677 -6.6185 -6.6185 -6.2039 -6.2039 -6.1338 -6.1338 -5.4860 -5.4860 2.8291 2.8291 3.5282 3.5282 3.5657 3.5657 6.8777 6.8777 8.4741 8.4741 9.4389 9.4389 9.5193 9.5193 k = 0.5583-0.1876 0.4082 ( 3238 PWs) bands (ev): -22.5537 -22.5537 -22.5146 -22.5146 -7.6389 -7.6389 -7.4331 -7.4331 -6.7644 -6.7644 -6.6209 -6.6209 -6.2028 -6.2028 -6.1274 -6.1274 -5.4871 -5.4871 2.8124 2.8124 3.5403 3.5403 3.5695 3.5695 6.8679 6.8679 8.4622 8.4622 9.4574 9.4574 9.4988 9.4988 k = 0.5500-0.2021 0.4082 ( 3242 PWs) bands (ev): -22.5545 -22.5545 -22.5138 -22.5138 -7.6398 -7.6398 -7.4370 -7.4370 -6.7614 -6.7614 -6.6230 -6.6230 -6.2017 -6.2017 -6.1218 -6.1218 -5.4882 -5.4882 2.7976 2.7976 3.5510 3.5510 3.5729 3.5729 6.8593 6.8593 8.4518 8.4518 9.4754 9.4754 9.4812 9.4812 k = 0.5417-0.2165 0.4082 ( 3252 PWs) bands (ev): -22.5551 -22.5551 -22.5132 -22.5132 -7.6405 -7.6405 -7.4404 -7.4404 -6.7587 -6.7587 -6.6249 -6.6249 -6.2008 -6.2008 -6.1170 -6.1170 -5.4891 -5.4891 2.7849 2.7849 3.5602 3.5602 3.5757 3.5757 6.8519 6.8519 8.4429 8.4429 9.4660 9.4660 9.4926 9.4926 k = 0.5333-0.2309 0.4082 ( 3254 PWs) bands (ev): -22.5557 -22.5557 -22.5126 -22.5126 -7.6410 -7.6410 -7.4433 -7.4433 -6.7564 -6.7564 -6.6266 -6.6266 -6.2001 -6.2001 -6.1131 -6.1131 -5.4899 -5.4899 2.7743 2.7743 3.5677 3.5677 3.5781 3.5781 6.8457 6.8457 8.4356 8.4356 9.4536 9.4536 9.5078 9.5078 k = 0.5250-0.2454 0.4082 ( 3254 PWs) bands (ev): -22.5561 -22.5561 -22.5122 -22.5122 -7.6414 -7.6414 -7.4456 -7.4456 -6.7545 -6.7545 -6.6279 -6.6279 -6.1995 -6.1995 -6.1100 -6.1100 -5.4905 -5.4905 2.7661 2.7661 3.5736 3.5736 3.5801 3.5801 6.8408 6.8408 8.4300 8.4300 9.4440 9.4440 9.5205 9.5205 k = 0.5167-0.2598 0.4082 ( 3250 PWs) bands (ev): -22.5564 -22.5564 -22.5119 -22.5119 -7.6417 -7.6417 -7.4472 -7.4472 -6.7531 -6.7531 -6.6289 -6.6289 -6.1991 -6.1991 -6.1078 -6.1078 -5.4910 -5.4910 2.7601 2.7601 3.5776 3.5776 3.5817 3.5817 6.8372 6.8372 8.4260 8.4260 9.4372 9.4372 9.5301 9.5301 k = 0.5083-0.2742 0.4082 ( 3250 PWs) bands (ev): -22.5566 -22.5566 -22.5117 -22.5117 -7.6418 -7.6418 -7.4482 -7.4482 -6.7523 -6.7523 -6.6295 -6.6295 -6.1989 -6.1989 -6.1065 -6.1065 -5.4913 -5.4913 2.7565 2.7565 3.5797 3.5797 3.5830 3.5830 6.8351 6.8351 8.4235 8.4235 9.4330 9.4330 9.5361 9.5361 k = 0.5000-0.2887 0.4082 ( 3250 PWs) bands (ev): -22.5567 -22.5567 -22.5116 -22.5116 -7.6419 -7.6419 -7.4485 -7.4485 -6.7520 -6.7520 -6.6297 -6.6297 -6.1988 -6.1988 -6.1060 -6.1060 -5.4914 -5.4914 2.7553 2.7553 3.5803 3.5803 3.5835 3.5835 6.8344 6.8344 8.4227 8.4227 9.4316 9.4316 9.5381 9.5381 Writing output data file Rb2S.save init_run : 0.20s CPU 0.33s WALL ( 1 calls) electrons : 82.62s CPU 83.92s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 82.61s CPU 83.92s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.05s CPU 0.07s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.03s WALL ( 280 calls) cegterg : 72.53s CPU 73.55s WALL ( 431 calls) Called by sum_band: Called by *egterg: h_psi : 47.52s CPU 48.23s WALL ( 7016 calls) s_psi : 1.68s CPU 1.74s WALL ( 7016 calls) g_psi : 0.10s CPU 0.10s WALL ( 6305 calls) cdiaghg : 23.67s CPU 24.16s WALL ( 6585 calls) cegterg:over : 1.77s CPU 1.80s WALL ( 6305 calls) cegterg:upda : 1.52s CPU 1.45s WALL ( 6305 calls) cegterg:last : 0.78s CPU 0.79s WALL ( 991 calls) cdiaghg:chol : 1.18s CPU 1.28s WALL ( 6585 calls) cdiaghg:inve : 0.64s CPU 0.60s WALL ( 6585 calls) cdiaghg:para : 1.48s CPU 1.42s WALL ( 13170 calls) Called by h_psi: h_psi:vloc : 43.64s CPU 44.18s WALL ( 7016 calls) h_psi:vnl : 3.80s CPU 3.98s WALL ( 7016 calls) add_vuspsi : 1.96s CPU 2.15s WALL ( 7016 calls) General routines calbec : 1.84s CPU 1.81s WALL ( 7016 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 41.02s CPU 41.67s WALL ( 415732 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.08s CPU 0.12s WALL ( 560 calls) Parallel routines fft_scatter : 13.61s CPU 13.69s WALL ( 415755 calls) PWSCF : 1m30.98s CPU 1m44.78s WALL This run was terminated on: 21:11: 4 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=