Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 0: 0:48 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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: ./Cs3Bi.save/ file Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 67 47 12 3116 1821 257 Max 68 48 13 3122 1843 264 Sum 4879 3427 931 224595 131883 18883 bravais-lattice index = 14 lattice parameter (alat) = 12.4404 a.u. unit-cell volume = 1361.3994 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 42.00 number of Kohn-Sham states= 50 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 457.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.440376 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 Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 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 Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Bi 15.00 208.98040 Bi( 1.00) Cs 9.00 132.90550 Cs( 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= 229 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0043668 k( 2) = ( 0.0147059 -0.0084904 0.0120073), wk = 0.0043668 k( 3) = ( 0.0294118 -0.0169809 0.0240146), wk = 0.0043668 k( 4) = ( 0.0441177 -0.0254713 0.0360219), wk = 0.0043668 k( 5) = ( 0.0588235 -0.0339618 0.0480292), wk = 0.0043668 k( 6) = ( 0.0735294 -0.0424522 0.0600365), wk = 0.0043668 k( 7) = ( 0.0882353 -0.0509427 0.0720438), wk = 0.0043668 k( 8) = ( 0.1029412 -0.0594331 0.0840511), wk = 0.0043668 k( 9) = ( 0.1176471 -0.0679236 0.0960584), wk = 0.0043668 k( 10) = ( 0.1323529 -0.0764140 0.1080657), wk = 0.0043668 k( 11) = ( 0.1470588 -0.0849044 0.1200730), wk = 0.0043668 k( 12) = ( 0.1617647 -0.0933949 0.1320803), wk = 0.0043668 k( 13) = ( 0.1764706 -0.1018853 0.1440876), wk = 0.0043668 k( 14) = ( 0.1911765 -0.1103758 0.1560949), wk = 0.0043668 k( 15) = ( 0.2058823 -0.1188662 0.1681022), wk = 0.0043668 k( 16) = ( 0.2205882 -0.1273567 0.1801095), wk = 0.0043668 k( 17) = ( 0.2352941 -0.1358471 0.1921168), wk = 0.0043668 k( 18) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0043668 k( 19) = ( 0.2647059 -0.1528280 0.2161314), wk = 0.0043668 k( 20) = ( 0.2794118 -0.1613185 0.2281387), wk = 0.0043668 k( 21) = ( 0.2941177 -0.1698089 0.2401461), wk = 0.0043668 k( 22) = ( 0.3088235 -0.1782993 0.2521534), wk = 0.0043668 k( 23) = ( 0.3235294 -0.1867898 0.2641607), wk = 0.0043668 k( 24) = ( 0.3382353 -0.1952802 0.2761680), wk = 0.0043668 k( 25) = ( 0.3529412 -0.2037707 0.2881753), wk = 0.0043668 k( 26) = ( 0.3676471 -0.2122611 0.3001826), wk = 0.0043668 k( 27) = ( 0.3823529 -0.2207516 0.3121899), wk = 0.0043668 k( 28) = ( 0.3970588 -0.2292420 0.3241972), wk = 0.0043668 k( 29) = ( 0.4117647 -0.2377325 0.3362045), wk = 0.0043668 k( 30) = ( 0.4264706 -0.2462229 0.3482118), wk = 0.0043668 k( 31) = ( 0.4411765 -0.2547134 0.3602191), wk = 0.0043668 k( 32) = ( 0.4558823 -0.2632038 0.3722264), wk = 0.0043668 k( 33) = ( 0.4705882 -0.2716942 0.3842337), wk = 0.0043668 k( 34) = ( 0.4852941 -0.2801847 0.3962410), wk = 0.0043668 k( 35) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0043668 k( 36) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0043668 k( 37) = ( 0.5000000 -0.2716942 0.4202556), wk = 0.0043668 k( 38) = ( 0.5000000 -0.2547134 0.4322629), wk = 0.0043668 k( 39) = ( 0.5000000 -0.2377325 0.4442702), wk = 0.0043668 k( 40) = ( 0.5000000 -0.2207516 0.4562775), wk = 0.0043668 k( 41) = ( 0.5000000 -0.2037707 0.4682848), wk = 0.0043668 k( 42) = ( 0.5000000 -0.1867898 0.4802921), wk = 0.0043668 k( 43) = ( 0.5000000 -0.1698089 0.4922994), wk = 0.0043668 k( 44) = ( 0.5000000 -0.1528280 0.5043067), wk = 0.0043668 k( 45) = ( 0.5000000 -0.1358471 0.5163140), wk = 0.0043668 k( 46) = ( 0.5000000 -0.1188662 0.5283213), wk = 0.0043668 k( 47) = ( 0.5000000 -0.1018853 0.5403286), wk = 0.0043668 k( 48) = ( 0.5000000 -0.0849044 0.5523359), wk = 0.0043668 k( 49) = ( 0.5000000 -0.0679236 0.5643432), wk = 0.0043668 k( 50) = ( 0.5000000 -0.0509427 0.5763505), wk = 0.0043668 k( 51) = ( 0.5000000 -0.0339618 0.5883578), wk = 0.0043668 k( 52) = ( 0.5000000 -0.0169809 0.6003651), wk = 0.0043668 k( 53) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0043668 k( 54) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0043668 k( 55) = ( 0.4895833 0.0180422 0.6123724), wk = 0.0043668 k( 56) = ( 0.4791667 0.0360844 0.6123724), wk = 0.0043668 k( 57) = ( 0.4687500 0.0541266 0.6123724), wk = 0.0043668 k( 58) = ( 0.4583333 0.0721688 0.6123724), wk = 0.0043668 k( 59) = ( 0.4479167 0.0902110 0.6123724), wk = 0.0043668 k( 60) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0043668 k( 61) = ( 0.4270833 0.1262954 0.6123724), wk = 0.0043668 k( 62) = ( 0.4166667 0.1443376 0.6123724), wk = 0.0043668 k( 63) = ( 0.4062500 0.1623798 0.6123724), wk = 0.0043668 k( 64) = ( 0.3958333 0.1804220 0.6123724), wk = 0.0043668 k( 65) = ( 0.3854167 0.1984641 0.6123724), wk = 0.0043668 k( 66) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0043668 k( 67) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0043668 k( 68) = ( 0.3645833 0.2104923 0.5953621), wk = 0.0043668 k( 69) = ( 0.3541667 0.2044782 0.5783517), wk = 0.0043668 k( 70) = ( 0.3437500 0.1984642 0.5613414), wk = 0.0043668 k( 71) = ( 0.3333333 0.1924501 0.5443311), wk = 0.0043668 k( 72) = ( 0.3229167 0.1864360 0.5273207), wk = 0.0043668 k( 73) = ( 0.3125000 0.1804220 0.5103104), wk = 0.0043668 k( 74) = ( 0.3020833 0.1744079 0.4933000), wk = 0.0043668 k( 75) = ( 0.2916667 0.1683938 0.4762897), wk = 0.0043668 k( 76) = ( 0.2812500 0.1623798 0.4592793), wk = 0.0043668 k( 77) = ( 0.2708333 0.1563657 0.4422690), wk = 0.0043668 k( 78) = ( 0.2604167 0.1503516 0.4252586), wk = 0.0043668 k( 79) = ( 0.2500000 0.1443376 0.4082483), wk = 0.0043668 k( 80) = ( 0.2395833 0.1383235 0.3912380), wk = 0.0043668 k( 81) = ( 0.2291667 0.1323094 0.3742276), wk = 0.0043668 k( 82) = ( 0.2187500 0.1262954 0.3572173), wk = 0.0043668 k( 83) = ( 0.2083333 0.1202813 0.3402069), wk = 0.0043668 k( 84) = ( 0.1979167 0.1142672 0.3231966), wk = 0.0043668 k( 85) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0043668 k( 86) = ( 0.1770833 0.1022391 0.2891759), wk = 0.0043668 k( 87) = ( 0.1666667 0.0962250 0.2721655), wk = 0.0043668 k( 88) = ( 0.1562500 0.0902110 0.2551552), wk = 0.0043668 k( 89) = ( 0.1458333 0.0841969 0.2381448), wk = 0.0043668 k( 90) = ( 0.1354167 0.0781829 0.2211345), wk = 0.0043668 k( 91) = ( 0.1250000 0.0721688 0.2041241), wk = 0.0043668 k( 92) = ( 0.1145833 0.0661547 0.1871138), wk = 0.0043668 k( 93) = ( 0.1041667 0.0601407 0.1701034), wk = 0.0043668 k( 94) = ( 0.0937500 0.0541266 0.1530931), wk = 0.0043668 k( 95) = ( 0.0833333 0.0481125 0.1360828), wk = 0.0043668 k( 96) = ( 0.0729167 0.0420985 0.1190724), wk = 0.0043668 k( 97) = ( 0.0625000 0.0360844 0.1020621), wk = 0.0043668 k( 98) = ( 0.0520833 0.0300703 0.0850517), wk = 0.0043668 k( 99) = ( 0.0416667 0.0240563 0.0680414), wk = 0.0043668 k( 100) = ( 0.0312500 0.0180422 0.0510310), wk = 0.0043668 k( 101) = ( 0.0208333 0.0120281 0.0340207), wk = 0.0043668 k( 102) = ( 0.0104167 0.0060141 0.0170103), wk = 0.0043668 k( 103) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0043668 k( 104) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0043668 k( 105) = ( 0.0166667 0.0096225 0.0068041), wk = 0.0043668 k( 106) = ( 0.0333333 0.0192450 0.0136083), wk = 0.0043668 k( 107) = ( 0.0500000 0.0288675 0.0204124), wk = 0.0043668 k( 108) = ( 0.0666667 0.0384900 0.0272166), wk = 0.0043668 k( 109) = ( 0.0833333 0.0481125 0.0340207), wk = 0.0043668 k( 110) = ( 0.1000000 0.0577350 0.0408248), wk = 0.0043668 k( 111) = ( 0.1166667 0.0673575 0.0476290), wk = 0.0043668 k( 112) = ( 0.1333333 0.0769800 0.0544331), wk = 0.0043668 k( 113) = ( 0.1500000 0.0866025 0.0612372), wk = 0.0043668 k( 114) = ( 0.1666667 0.0962250 0.0680414), wk = 0.0043668 k( 115) = ( 0.1833333 0.1058475 0.0748455), wk = 0.0043668 k( 116) = ( 0.2000000 0.1154701 0.0816497), wk = 0.0043668 k( 117) = ( 0.2166667 0.1250926 0.0884538), wk = 0.0043668 k( 118) = ( 0.2333333 0.1347151 0.0952579), wk = 0.0043668 k( 119) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0043668 k( 120) = ( 0.2666667 0.1539601 0.1088662), wk = 0.0043668 k( 121) = ( 0.2833333 0.1635826 0.1156703), wk = 0.0043668 k( 122) = ( 0.3000000 0.1732051 0.1224745), wk = 0.0043668 k( 123) = ( 0.3166667 0.1828276 0.1292786), wk = 0.0043668 k( 124) = ( 0.3333333 0.1924501 0.1360828), wk = 0.0043668 k( 125) = ( 0.3500000 0.2020726 0.1428869), wk = 0.0043668 k( 126) = ( 0.3666667 0.2116951 0.1496910), wk = 0.0043668 k( 127) = ( 0.3833333 0.2213176 0.1564952), wk = 0.0043668 k( 128) = ( 0.4000000 0.2309401 0.1632993), wk = 0.0043668 k( 129) = ( 0.4166667 0.2405626 0.1701035), wk = 0.0043668 k( 130) = ( 0.4333333 0.2501851 0.1769076), wk = 0.0043668 k( 131) = ( 0.4500000 0.2598076 0.1837117), wk = 0.0043668 k( 132) = ( 0.4666667 0.2694301 0.1905159), wk = 0.0043668 k( 133) = ( 0.4833333 0.2790526 0.1973200), wk = 0.0043668 k( 134) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0043668 k( 135) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0043668 k( 136) = ( 0.5059524 0.2714921 0.2138443), wk = 0.0043668 k( 137) = ( 0.5119048 0.2543091 0.2235645), wk = 0.0043668 k( 138) = ( 0.5178571 0.2371260 0.2332847), wk = 0.0043668 k( 139) = ( 0.5238095 0.2199430 0.2430049), wk = 0.0043668 k( 140) = ( 0.5297619 0.2027599 0.2527251), wk = 0.0043668 k( 141) = ( 0.5357143 0.1855769 0.2624453), wk = 0.0043668 k( 142) = ( 0.5416667 0.1683938 0.2721655), wk = 0.0043668 k( 143) = ( 0.5476190 0.1512108 0.2818857), wk = 0.0043668 k( 144) = ( 0.5535714 0.1340277 0.2916059), wk = 0.0043668 k( 145) = ( 0.5595238 0.1168447 0.3013261), wk = 0.0043668 k( 146) = ( 0.5654762 0.0996617 0.3110463), wk = 0.0043668 k( 147) = ( 0.5714286 0.0824786 0.3207665), wk = 0.0043668 k( 148) = ( 0.5773810 0.0652956 0.3304867), wk = 0.0043668 k( 149) = ( 0.5833333 0.0481125 0.3402069), wk = 0.0043668 k( 150) = ( 0.5892857 0.0309295 0.3499271), wk = 0.0043668 k( 151) = ( 0.5952381 0.0137464 0.3596473), wk = 0.0043668 k( 152) = ( 0.6011905 -0.0034366 0.3693675), wk = 0.0043668 k( 153) = ( 0.6071429 -0.0206196 0.3790877), wk = 0.0043668 k( 154) = ( 0.6130952 -0.0378027 0.3888079), wk = 0.0043668 k( 155) = ( 0.6190476 -0.0549857 0.3985281), wk = 0.0043668 k( 156) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0043668 k( 157) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0043668 k( 158) = ( 0.6145833 -0.0661547 0.4252586), wk = 0.0043668 k( 159) = ( 0.6041667 -0.0601407 0.4422690), wk = 0.0043668 k( 160) = ( 0.5937500 -0.0541266 0.4592793), wk = 0.0043668 k( 161) = ( 0.5833333 -0.0481125 0.4762897), wk = 0.0043668 k( 162) = ( 0.5729167 -0.0420985 0.4933000), wk = 0.0043668 k( 163) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0043668 k( 164) = ( 0.5520833 -0.0300703 0.5273207), wk = 0.0043668 k( 165) = ( 0.5416667 -0.0240563 0.5443310), wk = 0.0043668 k( 166) = ( 0.5312500 -0.0180422 0.5613414), wk = 0.0043668 k( 167) = ( 0.5208333 -0.0120281 0.5783518), wk = 0.0043668 k( 168) = ( 0.5104167 -0.0060141 0.5953621), wk = 0.0043668 k( 169) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0043668 k( 170) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0043668 k( 171) = ( 0.5000000 0.0120281 0.5953621), wk = 0.0043668 k( 172) = ( 0.5000000 0.0240563 0.5783518), wk = 0.0043668 k( 173) = ( 0.5000000 0.0360844 0.5613414), wk = 0.0043668 k( 174) = ( 0.5000000 0.0481125 0.5443310), wk = 0.0043668 k( 175) = ( 0.5000000 0.0601406 0.5273207), wk = 0.0043668 k( 176) = ( 0.5000000 0.0721688 0.5103104), wk = 0.0043668 k( 177) = ( 0.5000000 0.0841969 0.4933000), wk = 0.0043668 k( 178) = ( 0.5000000 0.0962250 0.4762897), wk = 0.0043668 k( 179) = ( 0.5000000 0.1082532 0.4592793), wk = 0.0043668 k( 180) = ( 0.5000000 0.1202813 0.4422690), wk = 0.0043668 k( 181) = ( 0.5000000 0.1323094 0.4252586), wk = 0.0043668 k( 182) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0043668 k( 183) = ( 0.5000000 0.1563657 0.3912379), wk = 0.0043668 k( 184) = ( 0.5000000 0.1683938 0.3742276), wk = 0.0043668 k( 185) = ( 0.5000000 0.1804220 0.3572173), wk = 0.0043668 k( 186) = ( 0.5000000 0.1924501 0.3402069), wk = 0.0043668 k( 187) = ( 0.5000000 0.2044782 0.3231966), wk = 0.0043668 k( 188) = ( 0.5000000 0.2165064 0.3061862), wk = 0.0043668 k( 189) = ( 0.5000000 0.2285345 0.2891759), wk = 0.0043668 k( 190) = ( 0.5000000 0.2405626 0.2721655), wk = 0.0043668 k( 191) = ( 0.5000000 0.2525907 0.2551552), wk = 0.0043668 k( 192) = ( 0.5000000 0.2646189 0.2381448), wk = 0.0043668 k( 193) = ( 0.5000000 0.2766470 0.2211345), wk = 0.0043668 k( 194) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0043668 k( 195) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0043668 k( 196) = ( 0.4940476 0.2852385 0.2235645), wk = 0.0043668 k( 197) = ( 0.4880952 0.2818019 0.2430049), wk = 0.0043668 k( 198) = ( 0.4821429 0.2783653 0.2624453), wk = 0.0043668 k( 199) = ( 0.4761905 0.2749287 0.2818857), wk = 0.0043668 k( 200) = ( 0.4702381 0.2714921 0.3013261), wk = 0.0043668 k( 201) = ( 0.4642857 0.2680555 0.3207665), wk = 0.0043668 k( 202) = ( 0.4583333 0.2646189 0.3402069), wk = 0.0043668 k( 203) = ( 0.4523810 0.2611823 0.3596473), wk = 0.0043668 k( 204) = ( 0.4464286 0.2577457 0.3790877), wk = 0.0043668 k( 205) = ( 0.4404762 0.2543090 0.3985281), wk = 0.0043668 k( 206) = ( 0.4345238 0.2508724 0.4179685), wk = 0.0043668 k( 207) = ( 0.4285714 0.2474358 0.4374089), wk = 0.0043668 k( 208) = ( 0.4226190 0.2439992 0.4568493), wk = 0.0043668 k( 209) = ( 0.4166667 0.2405626 0.4762897), wk = 0.0043668 k( 210) = ( 0.4107143 0.2371260 0.4957301), wk = 0.0043668 k( 211) = ( 0.4047619 0.2336894 0.5151705), wk = 0.0043668 k( 212) = ( 0.3988095 0.2302528 0.5346109), wk = 0.0043668 k( 213) = ( 0.3928571 0.2268162 0.5540512), wk = 0.0043668 k( 214) = ( 0.3869048 0.2233796 0.5734917), wk = 0.0043668 k( 215) = ( 0.3809524 0.2199430 0.5929320), wk = 0.0043668 k( 216) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0043668 k( 217) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0043668 k( 218) = ( 0.6145833 -0.0902110 0.4082483), wk = 0.0043668 k( 219) = ( 0.6041667 -0.1082532 0.4082483), wk = 0.0043668 k( 220) = ( 0.5937500 -0.1262954 0.4082483), wk = 0.0043668 k( 221) = ( 0.5833333 -0.1443376 0.4082483), wk = 0.0043668 k( 222) = ( 0.5729167 -0.1623798 0.4082483), wk = 0.0043668 k( 223) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0043668 k( 224) = ( 0.5520833 -0.1984641 0.4082483), wk = 0.0043668 k( 225) = ( 0.5416667 -0.2165064 0.4082483), wk = 0.0043668 k( 226) = ( 0.5312500 -0.2345485 0.4082483), wk = 0.0043668 k( 227) = ( 0.5208333 -0.2525907 0.4082483), wk = 0.0043668 k( 228) = ( 0.5104167 -0.2706329 0.4082483), wk = 0.0043668 k( 229) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0043668 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0043668 k( 2) = ( 0.0147059 0.0000000 0.0147059), wk = 0.0043668 k( 3) = ( 0.0294118 0.0000000 0.0294118), wk = 0.0043668 k( 4) = ( 0.0441177 0.0000000 0.0441177), wk = 0.0043668 k( 5) = ( 0.0588235 -0.0000000 0.0588235), wk = 0.0043668 k( 6) = ( 0.0735294 0.0000000 0.0735294), wk = 0.0043668 k( 7) = ( 0.0882353 0.0000000 0.0882353), wk = 0.0043668 k( 8) = ( 0.1029412 0.0000000 0.1029412), wk = 0.0043668 k( 9) = ( 0.1176471 -0.0000000 0.1176471), wk = 0.0043668 k( 10) = ( 0.1323529 0.0000000 0.1323529), wk = 0.0043668 k( 11) = ( 0.1470588 0.0000000 0.1470588), wk = 0.0043668 k( 12) = ( 0.1617647 0.0000000 0.1617647), wk = 0.0043668 k( 13) = ( 0.1764706 0.0000000 0.1764706), wk = 0.0043668 k( 14) = ( 0.1911765 0.0000000 0.1911765), wk = 0.0043668 k( 15) = ( 0.2058823 0.0000000 0.2058823), wk = 0.0043668 k( 16) = ( 0.2205882 0.0000000 0.2205882), wk = 0.0043668 k( 17) = ( 0.2352941 -0.0000000 0.2352941), wk = 0.0043668 k( 18) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0043668 k( 19) = ( 0.2647059 0.0000000 0.2647059), wk = 0.0043668 k( 20) = ( 0.2794118 0.0000000 0.2794118), wk = 0.0043668 k( 21) = ( 0.2941177 0.0000000 0.2941177), wk = 0.0043668 k( 22) = ( 0.3088235 0.0000000 0.3088235), wk = 0.0043668 k( 23) = ( 0.3235294 0.0000000 0.3235294), wk = 0.0043668 k( 24) = ( 0.3382353 0.0000000 0.3382353), wk = 0.0043668 k( 25) = ( 0.3529412 0.0000000 0.3529412), wk = 0.0043668 k( 26) = ( 0.3676471 0.0000000 0.3676471), wk = 0.0043668 k( 27) = ( 0.3823529 0.0000000 0.3823529), wk = 0.0043668 k( 28) = ( 0.3970588 0.0000000 0.3970588), wk = 0.0043668 k( 29) = ( 0.4117647 0.0000000 0.4117647), wk = 0.0043668 k( 30) = ( 0.4264706 0.0000000 0.4264706), wk = 0.0043668 k( 31) = ( 0.4411765 0.0000000 0.4411765), wk = 0.0043668 k( 32) = ( 0.4558823 -0.0000000 0.4558823), wk = 0.0043668 k( 33) = ( 0.4705882 -0.0000000 0.4705882), wk = 0.0043668 k( 34) = ( 0.4852941 0.0000000 0.4852941), wk = 0.0043668 k( 35) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0043668 k( 36) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0043668 k( 37) = ( 0.5000000 0.0147059 0.5147059), wk = 0.0043668 k( 38) = ( 0.5000000 0.0294118 0.5294118), wk = 0.0043668 k( 39) = ( 0.5000000 0.0441177 0.5441177), wk = 0.0043668 k( 40) = ( 0.5000000 0.0588235 0.5588235), wk = 0.0043668 k( 41) = ( 0.5000000 0.0735294 0.5735294), wk = 0.0043668 k( 42) = ( 0.5000000 0.0882353 0.5882353), wk = 0.0043668 k( 43) = ( 0.5000000 0.1029412 0.6029412), wk = 0.0043668 k( 44) = ( 0.5000000 0.1176471 0.6176471), wk = 0.0043668 k( 45) = ( 0.5000000 0.1323529 0.6323529), wk = 0.0043668 k( 46) = ( 0.5000000 0.1470588 0.6470588), wk = 0.0043668 k( 47) = ( 0.5000000 0.1617647 0.6617647), wk = 0.0043668 k( 48) = ( 0.5000000 0.1764706 0.6764706), wk = 0.0043668 k( 49) = ( 0.5000000 0.1911765 0.6911765), wk = 0.0043668 k( 50) = ( 0.5000000 0.2058823 0.7058823), wk = 0.0043668 k( 51) = ( 0.5000000 0.2205882 0.7205882), wk = 0.0043668 k( 52) = ( 0.5000000 0.2352941 0.7352941), wk = 0.0043668 k( 53) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0043668 k( 54) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0043668 k( 55) = ( 0.4895833 0.2604167 0.7500000), wk = 0.0043668 k( 56) = ( 0.4791667 0.2708333 0.7500000), wk = 0.0043668 k( 57) = ( 0.4687500 0.2812500 0.7500000), wk = 0.0043668 k( 58) = ( 0.4583333 0.2916667 0.7500000), wk = 0.0043668 k( 59) = ( 0.4479167 0.3020833 0.7500000), wk = 0.0043668 k( 60) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0043668 k( 61) = ( 0.4270833 0.3229167 0.7500000), wk = 0.0043668 k( 62) = ( 0.4166667 0.3333333 0.7500000), wk = 0.0043668 k( 63) = ( 0.4062500 0.3437500 0.7500000), wk = 0.0043668 k( 64) = ( 0.3958333 0.3541667 0.7500000), wk = 0.0043668 k( 65) = ( 0.3854167 0.3645833 0.7500000), wk = 0.0043668 k( 66) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0043668 k( 67) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0043668 k( 68) = ( 0.3645833 0.3645833 0.7291667), wk = 0.0043668 k( 69) = ( 0.3541667 0.3541667 0.7083333), wk = 0.0043668 k( 70) = ( 0.3437500 0.3437500 0.6875000), wk = 0.0043668 k( 71) = ( 0.3333333 0.3333333 0.6666667), wk = 0.0043668 k( 72) = ( 0.3229167 0.3229167 0.6458333), wk = 0.0043668 k( 73) = ( 0.3125000 0.3125000 0.6250000), wk = 0.0043668 k( 74) = ( 0.3020833 0.3020833 0.6041667), wk = 0.0043668 k( 75) = ( 0.2916667 0.2916667 0.5833333), wk = 0.0043668 k( 76) = ( 0.2812500 0.2812500 0.5625000), wk = 0.0043668 k( 77) = ( 0.2708333 0.2708333 0.5416667), wk = 0.0043668 k( 78) = ( 0.2604167 0.2604167 0.5208333), wk = 0.0043668 k( 79) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0043668 k( 80) = ( 0.2395833 0.2395833 0.4791667), wk = 0.0043668 k( 81) = ( 0.2291667 0.2291667 0.4583333), wk = 0.0043668 k( 82) = ( 0.2187500 0.2187500 0.4375000), wk = 0.0043668 k( 83) = ( 0.2083333 0.2083333 0.4166667), wk = 0.0043668 k( 84) = ( 0.1979167 0.1979167 0.3958333), wk = 0.0043668 k( 85) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0043668 k( 86) = ( 0.1770833 0.1770833 0.3541667), wk = 0.0043668 k( 87) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0043668 k( 88) = ( 0.1562500 0.1562500 0.3125000), wk = 0.0043668 k( 89) = ( 0.1458333 0.1458333 0.2916667), wk = 0.0043668 k( 90) = ( 0.1354167 0.1354167 0.2708333), wk = 0.0043668 k( 91) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0043668 k( 92) = ( 0.1145833 0.1145833 0.2291667), wk = 0.0043668 k( 93) = ( 0.1041667 0.1041667 0.2083333), wk = 0.0043668 k( 94) = ( 0.0937500 0.0937500 0.1875000), wk = 0.0043668 k( 95) = ( 0.0833333 0.0833333 0.1666667), wk = 0.0043668 k( 96) = ( 0.0729167 0.0729167 0.1458333), wk = 0.0043668 k( 97) = ( 0.0625000 0.0625000 0.1250000), wk = 0.0043668 k( 98) = ( 0.0520833 0.0520833 0.1041667), wk = 0.0043668 k( 99) = ( 0.0416667 0.0416667 0.0833333), wk = 0.0043668 k( 100) = ( 0.0312500 0.0312500 0.0625000), wk = 0.0043668 k( 101) = ( 0.0208333 0.0208333 0.0416667), wk = 0.0043668 k( 102) = ( 0.0104167 0.0104167 0.0208333), wk = 0.0043668 k( 103) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0043668 k( 104) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0043668 k( 105) = ( 0.0166667 0.0166667 0.0166667), wk = 0.0043668 k( 106) = ( 0.0333333 0.0333333 0.0333333), wk = 0.0043668 k( 107) = ( 0.0500000 0.0500000 0.0500000), wk = 0.0043668 k( 108) = ( 0.0666667 0.0666667 0.0666667), wk = 0.0043668 k( 109) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0043668 k( 110) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0043668 k( 111) = ( 0.1166667 0.1166667 0.1166667), wk = 0.0043668 k( 112) = ( 0.1333333 0.1333333 0.1333333), wk = 0.0043668 k( 113) = ( 0.1500000 0.1500000 0.1500000), wk = 0.0043668 k( 114) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0043668 k( 115) = ( 0.1833333 0.1833333 0.1833333), wk = 0.0043668 k( 116) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0043668 k( 117) = ( 0.2166667 0.2166667 0.2166667), wk = 0.0043668 k( 118) = ( 0.2333333 0.2333333 0.2333333), wk = 0.0043668 k( 119) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0043668 k( 120) = ( 0.2666667 0.2666667 0.2666667), wk = 0.0043668 k( 121) = ( 0.2833333 0.2833333 0.2833333), wk = 0.0043668 k( 122) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0043668 k( 123) = ( 0.3166667 0.3166667 0.3166667), wk = 0.0043668 k( 124) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0043668 k( 125) = ( 0.3500000 0.3500000 0.3500000), wk = 0.0043668 k( 126) = ( 0.3666667 0.3666667 0.3666667), wk = 0.0043668 k( 127) = ( 0.3833333 0.3833333 0.3833333), wk = 0.0043668 k( 128) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0043668 k( 129) = ( 0.4166667 0.4166667 0.4166667), wk = 0.0043668 k( 130) = ( 0.4333333 0.4333333 0.4333333), wk = 0.0043668 k( 131) = ( 0.4500000 0.4500000 0.4500000), wk = 0.0043668 k( 132) = ( 0.4666667 0.4666667 0.4666667), wk = 0.0043668 k( 133) = ( 0.4833333 0.4833333 0.4833333), wk = 0.0043668 k( 134) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0043668 k( 135) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0043668 k( 136) = ( 0.5059524 0.4880952 0.5059524), wk = 0.0043668 k( 137) = ( 0.5119048 0.4761905 0.5119048), wk = 0.0043668 k( 138) = ( 0.5178571 0.4642857 0.5178571), wk = 0.0043668 k( 139) = ( 0.5238095 0.4523809 0.5238095), wk = 0.0043668 k( 140) = ( 0.5297619 0.4404762 0.5297619), wk = 0.0043668 k( 141) = ( 0.5357143 0.4285714 0.5357143), wk = 0.0043668 k( 142) = ( 0.5416667 0.4166667 0.5416667), wk = 0.0043668 k( 143) = ( 0.5476190 0.4047619 0.5476190), wk = 0.0043668 k( 144) = ( 0.5535714 0.3928571 0.5535714), wk = 0.0043668 k( 145) = ( 0.5595238 0.3809524 0.5595238), wk = 0.0043668 k( 146) = ( 0.5654762 0.3690476 0.5654762), wk = 0.0043668 k( 147) = ( 0.5714286 0.3571429 0.5714286), wk = 0.0043668 k( 148) = ( 0.5773810 0.3452381 0.5773810), wk = 0.0043668 k( 149) = ( 0.5833333 0.3333333 0.5833333), wk = 0.0043668 k( 150) = ( 0.5892857 0.3214286 0.5892857), wk = 0.0043668 k( 151) = ( 0.5952381 0.3095238 0.5952381), wk = 0.0043668 k( 152) = ( 0.6011905 0.2976190 0.6011905), wk = 0.0043668 k( 153) = ( 0.6071429 0.2857143 0.6071429), wk = 0.0043668 k( 154) = ( 0.6130952 0.2738095 0.6130952), wk = 0.0043668 k( 155) = ( 0.6190476 0.2619048 0.6190476), wk = 0.0043668 k( 156) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0043668 k( 157) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0043668 k( 158) = ( 0.6145833 0.2500000 0.6354167), wk = 0.0043668 k( 159) = ( 0.6041667 0.2500000 0.6458333), wk = 0.0043668 k( 160) = ( 0.5937500 0.2500000 0.6562500), wk = 0.0043668 k( 161) = ( 0.5833333 0.2500000 0.6666667), wk = 0.0043668 k( 162) = ( 0.5729167 0.2500000 0.6770833), wk = 0.0043668 k( 163) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0043668 k( 164) = ( 0.5520833 0.2500000 0.6979167), wk = 0.0043668 k( 165) = ( 0.5416667 0.2500000 0.7083333), wk = 0.0043668 k( 166) = ( 0.5312500 0.2500000 0.7187500), wk = 0.0043668 k( 167) = ( 0.5208333 0.2500000 0.7291667), wk = 0.0043668 k( 168) = ( 0.5104167 0.2500000 0.7395833), wk = 0.0043668 k( 169) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0043668 k( 170) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0043668 k( 171) = ( 0.5000000 0.2604167 0.7395833), wk = 0.0043668 k( 172) = ( 0.5000000 0.2708333 0.7291667), wk = 0.0043668 k( 173) = ( 0.5000000 0.2812500 0.7187500), wk = 0.0043668 k( 174) = ( 0.5000000 0.2916667 0.7083333), wk = 0.0043668 k( 175) = ( 0.5000000 0.3020833 0.6979167), wk = 0.0043668 k( 176) = ( 0.5000000 0.3125000 0.6875000), wk = 0.0043668 k( 177) = ( 0.5000000 0.3229167 0.6770833), wk = 0.0043668 k( 178) = ( 0.5000000 0.3333333 0.6666667), wk = 0.0043668 k( 179) = ( 0.5000000 0.3437500 0.6562500), wk = 0.0043668 k( 180) = ( 0.5000000 0.3541667 0.6458333), wk = 0.0043668 k( 181) = ( 0.5000000 0.3645833 0.6354167), wk = 0.0043668 k( 182) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0043668 k( 183) = ( 0.5000000 0.3854167 0.6145833), wk = 0.0043668 k( 184) = ( 0.5000000 0.3958333 0.6041667), wk = 0.0043668 k( 185) = ( 0.5000000 0.4062500 0.5937500), wk = 0.0043668 k( 186) = ( 0.5000000 0.4166667 0.5833333), wk = 0.0043668 k( 187) = ( 0.5000000 0.4270833 0.5729167), wk = 0.0043668 k( 188) = ( 0.5000000 0.4375000 0.5625000), wk = 0.0043668 k( 189) = ( 0.5000000 0.4479167 0.5520833), wk = 0.0043668 k( 190) = ( 0.5000000 0.4583333 0.5416667), wk = 0.0043668 k( 191) = ( 0.5000000 0.4687500 0.5312500), wk = 0.0043668 k( 192) = ( 0.5000000 0.4791667 0.5208333), wk = 0.0043668 k( 193) = ( 0.5000000 0.4895833 0.5104167), wk = 0.0043668 k( 194) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0043668 k( 195) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0043668 k( 196) = ( 0.4940476 0.4940476 0.5119048), wk = 0.0043668 k( 197) = ( 0.4880952 0.4880952 0.5238095), wk = 0.0043668 k( 198) = ( 0.4821429 0.4821429 0.5357143), wk = 0.0043668 k( 199) = ( 0.4761905 0.4761905 0.5476190), wk = 0.0043668 k( 200) = ( 0.4702381 0.4702381 0.5595238), wk = 0.0043668 k( 201) = ( 0.4642857 0.4642857 0.5714286), wk = 0.0043668 k( 202) = ( 0.4583333 0.4583333 0.5833333), wk = 0.0043668 k( 203) = ( 0.4523810 0.4523810 0.5952381), wk = 0.0043668 k( 204) = ( 0.4464286 0.4464286 0.6071429), wk = 0.0043668 k( 205) = ( 0.4404762 0.4404762 0.6190476), wk = 0.0043668 k( 206) = ( 0.4345238 0.4345238 0.6309524), wk = 0.0043668 k( 207) = ( 0.4285714 0.4285714 0.6428571), wk = 0.0043668 k( 208) = ( 0.4226190 0.4226190 0.6547619), wk = 0.0043668 k( 209) = ( 0.4166667 0.4166667 0.6666667), wk = 0.0043668 k( 210) = ( 0.4107143 0.4107143 0.6785714), wk = 0.0043668 k( 211) = ( 0.4047619 0.4047619 0.6904762), wk = 0.0043668 k( 212) = ( 0.3988095 0.3988095 0.7023810), wk = 0.0043668 k( 213) = ( 0.3928571 0.3928571 0.7142857), wk = 0.0043668 k( 214) = ( 0.3869048 0.3869048 0.7261905), wk = 0.0043668 k( 215) = ( 0.3809524 0.3809524 0.7380952), wk = 0.0043668 k( 216) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0043668 k( 217) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0043668 k( 218) = ( 0.6145833 0.2291667 0.6145833), wk = 0.0043668 k( 219) = ( 0.6041667 0.2083333 0.6041667), wk = 0.0043668 k( 220) = ( 0.5937500 0.1875000 0.5937500), wk = 0.0043668 k( 221) = ( 0.5833333 0.1666667 0.5833333), wk = 0.0043668 k( 222) = ( 0.5729167 0.1458333 0.5729167), wk = 0.0043668 k( 223) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0043668 k( 224) = ( 0.5520833 0.1041667 0.5520833), wk = 0.0043668 k( 225) = ( 0.5416667 0.0833333 0.5416667), wk = 0.0043668 k( 226) = ( 0.5312500 0.0625000 0.5312500), wk = 0.0043668 k( 227) = ( 0.5208333 0.0416667 0.5208333), wk = 0.0043668 k( 228) = ( 0.5104167 0.0208333 0.5104167), wk = 0.0043668 k( 229) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0043668 Dense grid: 224595 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 131883 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.36 Mb ( 470, 50) NL pseudopotentials 0.79 Mb ( 235, 220) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.02 Mb ( 3120) G-vector shells 0.01 Mb ( 974) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.43 Mb ( 470, 200) Each subspace H/S matrix 0.02 Mb ( 33, 33) Each matrix 0.34 Mb ( 220, 2, 50) The potential is recalculated from file : ./Cs3Bi.save/charge-density.dat Starting wfc are 48 randomized atomic wfcs + 2 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 4.0 secs Computing kpt #: 2 total cpu time spent up to now is 6.0 secs Computing kpt #: 3 total cpu time spent up to now is 7.7 secs Computing kpt #: 4 total cpu time spent up to now is 10.0 secs Computing kpt #: 5 total cpu time spent up to now is 12.0 secs Computing kpt #: 6 total cpu time spent up to now is 13.6 secs Computing kpt #: 7 total cpu time spent up to now is 15.1 secs Computing kpt #: 8 total cpu time spent up to now is 16.4 secs Computing kpt #: 9 total cpu time spent up to now is 17.8 secs Computing kpt #: 10 total cpu time spent up to now is 19.2 secs Computing kpt #: 11 total cpu time spent up to now is 20.7 secs Computing kpt #: 12 total cpu time spent up to now is 22.2 secs Computing kpt #: 13 total cpu time spent up to now is 23.6 secs Computing kpt #: 14 total cpu time spent up to now is 24.9 secs Computing kpt #: 15 total cpu time spent up to now is 26.3 secs Computing kpt #: 16 total cpu time spent up to now is 27.6 secs Computing kpt #: 17 total cpu time spent up to now is 29.1 secs Computing kpt #: 18 total cpu time spent up to now is 30.7 secs Computing kpt #: 19 total cpu time spent up to now is 32.2 secs Computing kpt #: 20 total cpu time spent up to now is 33.6 secs Computing kpt #: 21 total cpu time spent up to now is 35.0 secs Computing kpt #: 22 total cpu time spent up to now is 36.4 secs Computing kpt #: 23 total cpu time spent up to now is 37.8 secs Computing kpt #: 24 total cpu time spent up to now is 39.2 secs Computing kpt #: 25 total cpu time spent up to now is 40.6 secs Computing kpt #: 26 total cpu time spent up to now is 42.0 secs Computing kpt #: 27 total cpu time spent up to now is 43.6 secs Computing kpt #: 28 total cpu time spent up to now is 45.5 secs Computing kpt #: 29 total cpu time spent up to now is 47.0 secs Computing kpt #: 30 total cpu time spent up to now is 48.4 secs Computing kpt #: 31 total cpu time spent up to now is 49.8 secs Computing kpt #: 32 total cpu time spent up to now is 51.4 secs Computing kpt #: 33 total cpu time spent up to now is 53.0 secs Computing kpt #: 34 total cpu time spent up to now is 54.8 secs Computing kpt #: 35 total cpu time spent up to now is 56.5 secs Computing kpt #: 36 total cpu time spent up to now is 58.6 secs Computing kpt #: 37 total cpu time spent up to now is 60.3 secs Computing kpt #: 38 total cpu time spent up to now is 62.0 secs Computing kpt #: 39 total cpu time spent up to now is 63.8 secs Computing kpt #: 40 total cpu time spent up to now is 65.8 secs Computing kpt #: 41 total cpu time spent up to now is 67.9 secs Computing kpt #: 42 total cpu time spent up to now is 69.8 secs Computing kpt #: 43 total cpu time spent up to now is 71.8 secs Computing kpt #: 44 total cpu time spent up to now is 75.0 secs Computing kpt #: 45 total cpu time spent up to now is 76.7 secs Computing kpt #: 46 total cpu time spent up to now is 78.2 secs Computing kpt #: 47 total cpu time spent up to now is 79.8 secs Computing kpt #: 48 total cpu time spent up to now is 81.4 secs Computing kpt #: 49 total cpu time spent up to now is 83.0 secs Computing kpt #: 50 total cpu time spent up to now is 84.6 secs Computing kpt #: 51 total cpu time spent up to now is 86.1 secs Computing kpt #: 52 total cpu time spent up to now is 87.7 secs Computing kpt #: 53 total cpu time spent up to now is 89.1 secs Computing kpt #: 54 total cpu time spent up to now is 90.7 secs Computing kpt #: 55 total cpu time spent up to now is 92.2 secs Computing kpt #: 56 total cpu time spent up to now is 93.5 secs Computing kpt #: 57 total cpu time spent up to now is 95.0 secs Computing kpt #: 58 total cpu time spent up to now is 96.5 secs Computing kpt #: 59 total cpu time spent up to now is 98.0 secs Computing kpt #: 60 total cpu time spent up to now is 99.6 secs Computing kpt #: 61 total cpu time spent up to now is 101.5 secs Computing kpt #: 62 total cpu time spent up to now is 103.5 secs Computing 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spent up to now is 132.2 secs Computing kpt #: 79 total cpu time spent up to now is 134.3 secs Computing kpt #: 80 total cpu time spent up to now is 136.8 secs Computing kpt #: 81 total cpu time spent up to now is 139.2 secs Computing kpt #: 82 total cpu time spent up to now is 141.1 secs Computing kpt #: 83 total cpu time spent up to now is 142.9 secs Computing kpt #: 84 total cpu time spent up to now is 144.5 secs Computing kpt #: 85 total cpu time spent up to now is 145.9 secs Computing kpt #: 86 total cpu time spent up to now is 147.2 secs Computing kpt #: 87 total cpu time spent up to now is 148.6 secs Computing kpt #: 88 total cpu time spent up to now is 150.0 secs Computing kpt #: 89 total cpu time spent up to now is 151.4 secs Computing kpt #: 90 total cpu time spent up to now is 152.8 secs Computing kpt #: 91 total cpu time spent up to now is 154.2 secs Computing kpt #: 92 total cpu time spent up to now is 155.6 secs Computing kpt #: 93 total cpu time spent up to now is 156.9 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kpt #: 109 total cpu time spent up to now is 183.0 secs Computing kpt #: 110 total cpu time spent up to now is 184.6 secs Computing kpt #: 111 total cpu time spent up to now is 185.9 secs Computing kpt #: 112 total cpu time spent up to now is 187.3 secs Computing kpt #: 113 total cpu time spent up to now is 188.7 secs Computing kpt #: 114 total cpu time spent up to now is 190.0 secs Computing kpt #: 115 total cpu time spent up to now is 191.3 secs Computing kpt #: 116 total cpu time spent up to now is 192.7 secs Computing kpt #: 117 total cpu time spent up to now is 193.9 secs Computing kpt #: 118 total cpu time spent up to now is 195.2 secs Computing kpt #: 119 total cpu time spent up to now is 196.6 secs Computing kpt #: 120 total cpu time spent up to now is 198.2 secs Computing kpt #: 121 total cpu time spent up to now is 199.6 secs Computing kpt #: 122 total cpu time spent up to now is 201.2 secs Computing kpt #: 123 total cpu time spent up to now is 202.6 secs Computing kpt #: 124 total cpu time spent up to now is 204.3 secs Computing kpt #: 125 total cpu time spent up to now is 205.9 secs Computing kpt #: 126 total cpu time spent up to now is 207.7 secs Computing kpt #: 127 total cpu time spent up to now is 209.4 secs Computing kpt #: 128 total cpu time spent up to now is 211.1 secs Computing kpt #: 129 total cpu time spent up to now is 212.8 secs Computing kpt #: 130 total cpu time spent up to now is 214.7 secs Computing kpt #: 131 total cpu time spent up to now is 216.9 secs Computing kpt #: 132 total cpu time spent up to now is 219.3 secs Computing kpt #: 133 total cpu time spent up to now is 221.3 secs Computing kpt #: 134 total cpu time spent up to now is 223.1 secs Computing kpt #: 135 total cpu time spent up to now is 225.2 secs Computing kpt #: 136 total cpu time spent up to now is 227.0 secs Computing kpt #: 137 total cpu time spent up to now is 229.0 secs Computing kpt #: 138 total cpu time spent up to now is 231.4 secs Computing kpt #: 139 total cpu time spent up to now is 233.9 secs Computing kpt #: 140 total cpu time spent up to now is 236.4 secs Computing kpt #: 141 total cpu time spent up to now is 238.7 secs Computing kpt #: 142 total cpu time spent up to now is 240.6 secs Computing kpt #: 143 total cpu time spent up to now is 242.3 secs Computing kpt #: 144 total cpu time spent up to now is 244.0 secs Computing kpt #: 145 total cpu time spent up to now is 245.8 secs Computing kpt #: 146 total cpu time spent up to now is 247.6 secs Computing kpt #: 147 total cpu time spent up to now is 249.4 secs Computing kpt #: 148 total cpu time spent up to now is 251.1 secs Computing kpt #: 149 total cpu time spent up to now is 252.7 secs Computing kpt #: 150 total cpu time spent up to now is 254.4 secs Computing kpt #: 151 total cpu time spent up to now is 256.1 secs Computing kpt #: 152 total cpu time spent up to now is 257.9 secs Computing kpt #: 153 total cpu time spent up to now is 259.7 secs Computing kpt #: 154 total cpu time spent up to now is 261.5 secs Computing kpt #: 155 total cpu time spent up to now is 263.3 secs Computing kpt #: 156 total cpu time spent up to now is 265.1 secs Computing kpt #: 157 total cpu time spent up to now is 266.9 secs Computing kpt #: 158 total cpu time spent up to now is 269.2 secs Computing kpt #: 159 total cpu time spent up to now is 271.4 secs Computing kpt #: 160 total cpu time spent up to now is 273.6 secs Computing kpt #: 161 total cpu time spent up to now is 275.6 secs Computing kpt #: 162 total cpu time spent up to now is 277.3 secs Computing kpt #: 163 total cpu time spent up to now is 279.1 secs Computing kpt #: 164 total cpu time spent up to now is 280.8 secs Computing kpt #: 165 total cpu time spent up to now is 282.4 secs Computing kpt #: 166 total cpu time spent up to now is 283.9 secs Computing kpt #: 167 total cpu time spent up to now is 285.5 secs Computing kpt #: 168 total cpu time spent up to now is 287.0 secs Computing kpt #: 169 total cpu time spent up to now is 288.6 secs Computing kpt #: 170 total cpu time spent up to now is 290.0 secs Computing kpt #: 171 total cpu time spent up to now is 291.5 secs Computing kpt #: 172 total cpu time spent up to now is 293.1 secs Computing kpt #: 173 total cpu time spent up to now is 294.7 secs Computing kpt #: 174 total cpu time spent up to now is 296.3 secs Computing kpt #: 175 total cpu time spent up to now is 298.0 secs Computing kpt #: 176 total cpu time spent up to now is 299.8 secs Computing kpt #: 177 total cpu time spent up to now is 302.0 secs Computing kpt #: 178 total cpu time spent up to now is 303.8 secs Computing kpt #: 179 total cpu time spent up to now is 305.6 secs Computing kpt #: 180 total cpu time spent up to now is 307.9 secs Computing kpt #: 181 total cpu time spent up to now is 310.0 secs Computing kpt #: 182 total cpu time spent up to now is 312.0 secs Computing kpt #: 183 total cpu time spent up to now is 314.1 secs Computing kpt #: 184 total cpu time spent up to now is 315.9 secs Computing kpt #: 185 total cpu time spent up to now is 317.8 secs Computing kpt #: 186 total cpu time spent up to now is 319.8 secs Computing kpt #: 187 total cpu time spent up to now is 322.0 secs Computing kpt #: 188 total cpu time spent up to now is 324.2 secs Computing kpt #: 189 total cpu time spent up to now is 326.8 secs Computing kpt #: 190 total cpu time spent up to now is 329.1 secs Computing kpt #: 191 total cpu time spent up to now is 331.7 secs Computing kpt #: 192 total cpu time spent up to now is 334.2 secs Computing kpt #: 193 total cpu time spent up to now is 336.3 secs Computing kpt #: 194 total cpu time spent up to now is 338.1 secs Computing kpt #: 195 total cpu time spent up to now is 340.0 secs Computing kpt #: 196 total cpu time spent up to now is 341.7 secs Computing kpt #: 197 total cpu time spent up to now is 344.0 secs Computing kpt #: 198 total cpu time spent up to now is 346.2 secs Computing kpt #: 199 total cpu time spent up to now is 348.3 secs Computing kpt #: 200 total cpu time spent up to now is 350.6 secs Computing kpt #: 201 total cpu time spent up to now is 352.7 secs Computing kpt #: 202 total cpu time spent up to now is 354.4 secs Computing kpt #: 203 total cpu time spent up to now is 356.1 secs Computing kpt #: 204 total cpu time spent up to now is 357.8 secs Computing kpt #: 205 total cpu time spent up to now is 359.6 secs Computing kpt #: 206 total cpu time spent up to now is 361.7 secs Computing kpt #: 207 total cpu time spent up to now is 363.4 secs Computing kpt #: 208 total cpu time spent up to now is 365.1 secs Computing kpt #: 209 total cpu time spent up to now is 366.8 secs Computing kpt #: 210 total cpu time spent up to now is 368.5 secs Computing kpt #: 211 total cpu time spent up to now is 370.0 secs Computing kpt #: 212 total cpu time spent up to now is 371.6 secs Computing kpt #: 213 total cpu time spent up to now is 373.5 secs Computing kpt #: 214 total cpu time spent up to now is 375.2 secs Computing kpt #: 215 total cpu time spent up to now is 376.9 secs Computing kpt #: 216 total cpu time spent up to now is 378.8 secs Computing kpt #: 217 total cpu time spent up to now is 380.5 secs Computing kpt #: 218 total cpu time spent up to now is 382.9 secs Computing kpt #: 219 total cpu time spent up to now is 384.9 secs Computing kpt #: 220 total cpu time spent up to now is 386.7 secs Computing kpt #: 221 total cpu time spent up to now is 388.7 secs Computing kpt #: 222 total cpu time spent up to now is 390.6 secs Computing kpt #: 223 total cpu time spent up to now is 392.9 secs Computing kpt #: 224 total cpu time spent up to now is 395.0 secs Computing kpt #: 225 total cpu time spent up to now is 397.0 secs Computing kpt #: 226 total cpu time spent up to now is 399.2 secs Computing kpt #: 227 total cpu time spent up to now is 401.3 secs Computing kpt #: 228 total cpu time spent up to now is 403.1 secs Computing kpt #: 229 total cpu time spent up to now is 405.2 secs ethr = 2.38E-08, avg # of iterations = 35.6 total cpu time spent up to now is 405.2 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 16457 PWs) bands (ev): -15.9103 -15.9103 -15.9103 -15.9103 -15.7466 -15.7466 -14.9052 -14.9052 -14.8638 -14.8638 -12.9299 -12.9299 -12.9254 -12.9254 -12.9254 -12.9254 -4.6020 -4.6020 -3.8397 -3.8397 -3.4987 -3.4987 -3.1995 -3.1995 -3.1995 -3.1995 -2.4546 -2.4546 -2.4546 -2.4546 -2.2611 -2.2611 -1.9785 -1.9785 -1.9785 -1.9785 5.1402 5.1402 6.4399 6.4399 6.4399 6.4399 7.0672 7.0672 7.4783 7.4783 7.4783 7.4783 9.3883 9.3883 k = 0.0147-0.0085 0.0120 ( 16429 PWs) bands (ev): -15.9103 -15.9103 -15.9103 -15.9103 -15.7465 -15.7465 -14.9052 -14.9052 -14.8639 -14.8639 -12.9299 -12.9299 -12.9254 -12.9254 -12.9254 -12.9254 -4.6020 -4.6020 -3.8401 -3.8401 -3.4993 -3.4993 -3.1996 -3.1996 -3.1990 -3.1990 -2.4542 -2.4542 -2.4539 -2.4539 -2.2634 -2.2634 -1.9786 -1.9786 -1.9764 -1.9764 5.1396 5.1396 6.4304 6.4304 6.4407 6.4407 7.0793 7.0793 7.4796 7.4796 7.4845 7.4845 9.3864 9.3864 k = 0.0294-0.0170 0.0240 ( 16433 PWs) bands (ev): -15.9103 -15.9103 -15.9103 -15.9103 -15.7464 -15.7464 -14.9052 -14.9052 -14.8640 -14.8640 -12.9299 -12.9299 -12.9254 -12.9254 -12.9254 -12.9254 -4.6019 -4.6019 -3.8413 -3.8413 -3.5011 -3.5011 -3.1998 -3.1998 -3.1973 -3.1973 -2.4532 -2.4532 -2.4517 -2.4517 -2.2703 -2.2703 -1.9787 -1.9787 -1.9701 -1.9701 5.1376 5.1376 6.4045 6.4045 6.4432 6.4432 7.1130 7.1130 7.4835 7.4835 7.5036 7.5036 9.3806 9.3806 k = 0.0441-0.0255 0.0360 ( 16441 PWs) bands (ev): -15.9103 -15.9103 -15.9103 -15.9103 -15.7461 -15.7461 -14.9053 -14.9053 -14.8643 -14.8643 -12.9299 -12.9299 -12.9254 -12.9254 -12.9254 -12.9254 -4.6017 -4.6017 -3.8432 -3.8432 -3.5041 -3.5041 -3.2002 -3.2002 -3.1945 -3.1945 -2.4515 -2.4515 -2.4481 -2.4481 -2.2810 -2.2810 -1.9790 -1.9790 -1.9605 -1.9605 5.1344 5.1344 6.3675 6.3675 6.4472 6.4472 7.1619 7.1619 7.4901 7.4901 7.5360 7.5360 9.3702 9.3702 k = 0.0588-0.0340 0.0480 ( 16449 PWs) bands (ev): -15.9103 -15.9103 -15.9103 -15.9103 -15.7457 -15.7457 -14.9054 -14.9054 -14.8646 -14.8646 -12.9299 -12.9299 -12.9254 -12.9254 -12.9254 -12.9254 -4.6015 -4.6015 -3.8459 -3.8459 -3.5083 -3.5083 -3.2008 -3.2008 -3.1907 -3.1907 -2.4493 -2.4493 -2.4431 -2.4431 -2.2945 -2.2945 -1.9794 -1.9794 -1.9482 -1.9482 5.1299 5.1299 6.3251 6.3251 6.4529 6.4529 7.2194 7.2194 7.4993 7.4993 7.5828 7.5828 9.3545 9.3545 k = 0.0735-0.0425 0.0600 ( 16457 PWs) bands (ev): -15.9103 -15.9103 -15.9103 -15.9103 -15.7452 -15.7452 -14.9056 -14.9056 -14.8651 -14.8651 -12.9299 -12.9299 -12.9254 -12.9254 -12.9254 -12.9254 -4.6012 -4.6012 -3.8493 -3.8493 -3.5136 -3.5136 -3.2014 -3.2014 -3.1858 -3.1858 -2.4468 -2.4468 -2.4367 -2.4367 -2.3099 -2.3099 -1.9799 -1.9799 -1.9341 -1.9341 5.1241 5.1241 6.2815 6.2815 6.4601 6.4601 7.2806 7.2806 7.5110 7.5110 7.6442 7.6442 9.3320 9.3320 k = 0.0882-0.0509 0.0720 ( 16473 PWs) bands (ev): -15.9103 -15.9103 -15.9103 -15.9103 -15.7446 -15.7446 -14.9057 -14.9057 -14.8656 -14.8656 -12.9298 -12.9298 -12.9254 -12.9254 -12.9254 -12.9254 -4.6009 -4.6009 -3.8533 -3.8533 -3.5201 -3.5201 -3.2021 -3.2021 -3.1799 -3.1799 -2.4444 -2.4444 -2.4291 -2.4291 -2.3261 -2.3261 -1.9805 -1.9805 -1.9190 -1.9190 5.1172 5.1172 6.2393 6.2393 6.4688 6.4688 7.3428 7.3428 7.5254 7.5254 7.7199 7.7199 9.3011 9.3011 k = 0.1029-0.0594 0.0841 ( 16473 PWs) bands (ev): -15.9103 -15.9103 -15.9103 -15.9103 -15.7439 -15.7439 -14.9059 -14.9059 -14.8662 -14.8662 -12.9298 -12.9298 -12.9254 -12.9254 -12.9254 -12.9254 -4.6005 -4.6005 -3.8580 -3.8580 -3.5276 -3.5276 -3.2028 -3.2028 -3.1729 -3.1729 -2.4428 -2.4428 -2.4202 -2.4202 -2.3420 -2.3420 -1.9813 -1.9813 -1.9033 -1.9033 5.1092 5.1092 6.2005 6.2005 6.4790 6.4790 7.4053 7.4053 7.5424 7.5424 7.8080 7.8080 9.2605 9.2605 k = 0.1176-0.0679 0.0961 ( 16473 PWs) bands (ev): -15.9103 -15.9103 -15.9103 -15.9103 -15.7432 -15.7432 -14.9062 -14.9062 -14.8669 -14.8669 -12.9298 -12.9298 -12.9254 -12.9254 -12.9253 -12.9253 -4.6000 -4.6000 -3.8633 -3.8633 -3.5361 -3.5361 -3.2036 -3.2036 -3.1650 -3.1650 -2.4431 -2.4431 -2.4101 -2.4101 -2.3560 -2.3560 -1.9822 -1.9822 -1.8875 -1.8875 5.1003 5.1003 6.1660 6.1660 6.4906 6.4906 7.4684 7.4684 7.5620 7.5620 7.9063 7.9063 9.2096 9.2096 k = 0.1324-0.0764 0.1081 ( 16481 PWs) bands (ev): -15.9104 -15.9104 -15.9103 -15.9103 -15.7423 -15.7423 -14.9064 -14.9064 -14.8677 -14.8677 -12.9298 -12.9298 -12.9254 -12.9254 -12.9253 -12.9253 -4.5995 -4.5995 -3.8691 -3.8691 -3.5455 -3.5455 -3.2043 -3.2043 -3.1562 -3.1562 -2.4467 -2.4467 -2.3990 -2.3990 -2.3665 -2.3665 -1.9833 -1.9833 -1.8719 -1.8719 5.0909 5.0909 6.1367 6.1367 6.5036 6.5036 7.5331 7.5331 7.5842 7.5842 8.0121 8.0121 9.1490 9.1490 k = 0.1471-0.0849 0.1201 ( 16477 PWs) bands (ev): -15.9104 -15.9104 -15.9103 -15.9103 -15.7414 -15.7414 -14.9067 -14.9067 -14.8685 -14.8685 -12.9297 -12.9297 -12.9254 -12.9254 -12.9253 -12.9253 -4.5990 -4.5990 -3.8754 -3.8754 -3.5558 -3.5558 -3.2049 -3.2049 -3.1465 -3.1465 -2.4550 -2.4550 -2.3869 -2.3869 -2.3719 -2.3719 -1.9846 -1.9846 -1.8568 -1.8568 5.0812 5.0812 6.1126 6.1126 6.5178 6.5178 7.6001 7.6001 7.6090 7.6090 8.1232 8.1232 9.0799 9.0799 k = 0.1618-0.0934 0.1321 ( 16465 PWs) bands (ev): -15.9104 -15.9104 -15.9103 -15.9103 -15.7404 -15.7404 -14.9070 -14.9070 -14.8694 -14.8694 -12.9297 -12.9297 -12.9254 -12.9254 -12.9253 -12.9253 -4.5984 -4.5984 -3.8821 -3.8821 -3.5669 -3.5669 -3.2056 -3.2056 -3.1360 -3.1360 -2.4676 -2.4676 -2.3739 -2.3739 -2.3724 -2.3724 -1.9860 -1.9860 -1.8425 -1.8425 5.0716 5.0716 6.0939 6.0939 6.5332 6.5332 7.6364 7.6364 7.6698 7.6698 8.2375 8.2375 9.0037 9.0037 k = 0.1765-0.1019 0.1441 ( 16453 PWs) bands (ev): -15.9104 -15.9104 -15.9103 -15.9103 -15.7393 -15.7393 -14.9073 -14.9073 -14.8704 -14.8704 -12.9296 -12.9296 -12.9254 -12.9254 -12.9252 -12.9252 -4.5977 -4.5977 -3.8892 -3.8892 -3.5786 -3.5786 -3.2061 -3.2061 -3.1247 -3.1247 -2.4829 -2.4829 -2.3695 -2.3695 -2.3601 -2.3601 -1.9876 -1.9876 -1.8290 -1.8290 5.0625 5.0625 6.0803 6.0803 6.5498 6.5498 7.6663 7.6663 7.7425 7.7425 8.3526 8.3526 8.9218 8.9218 k = 0.1912-0.1104 0.1561 ( 16445 PWs) bands (ev): -15.9104 -15.9104 -15.9103 -15.9103 -15.7382 -15.7382 -14.9076 -14.9076 -14.8714 -14.8714 -12.9296 -12.9296 -12.9254 -12.9254 -12.9252 -12.9252 -4.5970 -4.5970 -3.8965 -3.8965 -3.5908 -3.5908 -3.2065 -3.2065 -3.1129 -3.1129 -2.4996 -2.4996 -2.3644 -2.3644 -2.3457 -2.3457 -1.9895 -1.9895 -1.8164 -1.8164 5.0545 5.0545 6.0718 6.0718 6.5673 6.5673 7.6988 7.6988 7.8181 7.8181 8.4663 8.4663 8.8357 8.8357 k = 0.2059-0.1189 0.1681 ( 16441 PWs) bands (ev): -15.9105 -15.9105 -15.9103 -15.9103 -15.7371 -15.7371 -14.9080 -14.9080 -14.8724 -14.8724 -12.9296 -12.9296 -12.9254 -12.9254 -12.9252 -12.9252 -4.5963 -4.5963 -3.9040 -3.9040 -3.6036 -3.6036 -3.2068 -3.2068 -3.1004 -3.1004 -2.5167 -2.5167 -2.3579 -2.3579 -2.3307 -2.3307 -1.9916 -1.9916 -1.8050 -1.8050 5.0478 5.0478 6.0678 6.0678 6.5857 6.5857 7.7339 7.7339 7.8965 7.8965 8.5757 8.5757 8.7466 8.7466 k = 0.2206-0.1274 0.1801 ( 16433 PWs) bands (ev): -15.9105 -15.9105 -15.9103 -15.9103 -15.7359 -15.7359 -14.9083 -14.9083 -14.8735 -14.8735 -12.9295 -12.9295 -12.9254 -12.9254 -12.9251 -12.9251 -4.5956 -4.5956 -3.9116 -3.9116 -3.6166 -3.6166 -3.2071 -3.2071 -3.0875 -3.0875 -2.5339 -2.5339 -2.3507 -2.3507 -2.3153 -2.3153 -1.9938 -1.9938 -1.7946 -1.7946 5.0430 5.0430 6.0680 6.0680 6.6048 6.6048 7.7714 7.7714 7.9774 7.9774 8.6556 8.6556 8.6769 8.6769 k = 0.2353-0.1358 0.1921 ( 16425 PWs) bands (ev): -15.9105 -15.9105 -15.9103 -15.9103 -15.7347 -15.7347 -14.9087 -14.9087 -14.8745 -14.8745 -12.9295 -12.9295 -12.9254 -12.9254 -12.9251 -12.9251 -4.5948 -4.5948 -3.9193 -3.9193 -3.6300 -3.6300 -3.2072 -3.2072 -3.0742 -3.0742 -2.5506 -2.5506 -2.3430 -2.3430 -2.2995 -2.2995 -1.9963 -1.9963 -1.7854 -1.7854 5.0402 5.0402 6.0720 6.0720 6.6245 6.6245 7.8115 7.8115 8.0601 8.0601 8.5640 8.5640 8.7644 8.7644 k = 0.2500-0.1443 0.2041 ( 16441 PWs) bands (ev): -15.9105 -15.9105 -15.9103 -15.9103 -15.7335 -15.7335 -14.9091 -14.9091 -14.8756 -14.8756 -12.9295 -12.9295 -12.9254 -12.9254 -12.9251 -12.9251 -4.5940 -4.5940 -3.9271 -3.9271 -3.6434 -3.6434 -3.2072 -3.2072 -3.0606 -3.0606 -2.5666 -2.5666 -2.3351 -2.3351 -2.2835 -2.2835 -1.9991 -1.9991 -1.7774 -1.7774 5.0398 5.0398 6.0795 6.0795 6.6447 6.6447 7.8541 7.8541 8.1441 8.1441 8.4726 8.4726 8.8310 8.8310 k = 0.2647-0.1528 0.2161 ( 16441 PWs) bands (ev): -15.9106 -15.9106 -15.9103 -15.9103 -15.7322 -15.7322 -14.9094 -14.9094 -14.8767 -14.8767 -12.9294 -12.9294 -12.9254 -12.9254 -12.9250 -12.9250 -4.5932 -4.5932 -3.9347 -3.9347 -3.6568 -3.6568 -3.2071 -3.2071 -3.0469 -3.0469 -2.5820 -2.5820 -2.3270 -2.3270 -2.2674 -2.2674 -2.0020 -2.0020 -1.7705 -1.7705 5.0419 5.0419 6.0900 6.0900 6.6653 6.6653 7.8991 7.8991 8.2282 8.2282 8.3824 8.3824 8.8689 8.8689 k = 0.2794-0.1613 0.2281 ( 16433 PWs) bands (ev): -15.9106 -15.9106 -15.9103 -15.9103 -15.7310 -15.7310 -14.9098 -14.9098 -14.8778 -14.8778 -12.9294 -12.9294 -12.9254 -12.9254 -12.9250 -12.9250 -4.5924 -4.5924 -3.9422 -3.9422 -3.6701 -3.6701 -3.2070 -3.2070 -3.0331 -3.0331 -2.5965 -2.5965 -2.3189 -2.3189 -2.2514 -2.2514 -2.0051 -2.0051 -1.7648 -1.7648 5.0466 5.0466 6.1031 6.1031 6.6859 6.6859 7.9466 7.9466 8.2941 8.2941 8.3108 8.3108 8.8733 8.8733 k = 0.2941-0.1698 0.2401 ( 16433 PWs) bands (ev): -15.9106 -15.9106 -15.9103 -15.9103 -15.7298 -15.7298 -14.9101 -14.9101 -14.8788 -14.8788 -12.9293 -12.9293 -12.9254 -12.9254 -12.9250 -12.9250 -4.5916 -4.5916 -3.9495 -3.9495 -3.6832 -3.6832 -3.2068 -3.2068 -3.0195 -3.0195 -2.6100 -2.6100 -2.3108 -2.3108 -2.2355 -2.2355 -2.0084 -2.0084 -1.7601 -1.7601 5.0538 5.0538 6.1187 6.1187 6.7066 6.7066 7.9965 7.9965 8.2085 8.2085 8.3888 8.3888 8.8487 8.8487 k = 0.3088-0.1783 0.2522 ( 16417 PWs) bands (ev): -15.9107 -15.9107 -15.9103 -15.9103 -15.7287 -15.7287 -14.9105 -14.9105 -14.8799 -14.8799 -12.9293 -12.9293 -12.9254 -12.9254 -12.9249 -12.9249 -4.5908 -4.5908 -3.9566 -3.9566 -3.6960 -3.6960 -3.2065 -3.2065 -3.0060 -3.0060 -2.6227 -2.6227 -2.3030 -2.3030 -2.2199 -2.2199 -2.0119 -2.0119 -1.7565 -1.7565 5.0634 5.0634 6.1363 6.1363 6.7270 6.7270 8.0486 8.0486 8.1264 8.1264 8.4550 8.4550 8.8098 8.8098 k = 0.3235-0.1868 0.2642 ( 16421 PWs) bands (ev): -15.9107 -15.9107 -15.9104 -15.9104 -15.7275 -15.7275 -14.9108 -14.9108 -14.8809 -14.8809 -12.9293 -12.9293 -12.9254 -12.9254 -12.9249 -12.9249 -4.5901 -4.5901 -3.9634 -3.9634 -3.7083 -3.7083 -3.2061 -3.2061 -2.9928 -2.9928 -2.6343 -2.6343 -2.2953 -2.2953 -2.2046 -2.2046 -2.0155 -2.0155 -1.7537 -1.7537 5.0753 5.0753 6.1556 6.1556 6.7471 6.7471 8.0476 8.0476 8.1035 8.1035 8.4923 8.4923 8.7822 8.7822 k = 0.3382-0.1953 0.2762 ( 16413 PWs) bands (ev): -15.9107 -15.9107 -15.9104 -15.9104 -15.7264 -15.7264 -14.9111 -14.9111 -14.8818 -14.8818 -12.9292 -12.9292 -12.9253 -12.9253 -12.9249 -12.9249 -4.5893 -4.5893 -3.9698 -3.9698 -3.7200 -3.7200 -3.2057 -3.2057 -2.9801 -2.9801 -2.6450 -2.6450 -2.2880 -2.2880 -2.1899 -2.1899 -2.0193 -2.0193 -1.7518 -1.7518 5.0891 5.0891 6.1763 6.1763 6.7665 6.7665 7.9738 7.9738 8.1601 8.1601 8.4786 8.4786 8.7943 8.7943 k = 0.3529-0.2038 0.2882 ( 16429 PWs) bands (ev): -15.9107 -15.9107 -15.9104 -15.9104 -15.7254 -15.7254 -14.9115 -14.9115 -14.8827 -14.8827 -12.9292 -12.9292 -12.9253 -12.9253 -12.9248 -12.9248 -4.5886 -4.5886 -3.9758 -3.9758 -3.7311 -3.7311 -3.2053 -3.2053 -2.9680 -2.9680 -2.6546 -2.6546 -2.2810 -2.2810 -2.1757 -2.1757 -2.0232 -2.0232 -1.7507 -1.7507 5.1044 5.1044 6.1982 6.1982 6.7852 6.7852 7.9048 7.9048 8.2189 8.2189 8.4215 8.4215 8.8426 8.8426 k = 0.3676-0.2123 0.3002 ( 16441 PWs) bands (ev): -15.9107 -15.9107 -15.9104 -15.9104 -15.7245 -15.7245 -14.9117 -14.9117 -14.8835 -14.8835 -12.9292 -12.9292 -12.9253 -12.9253 -12.9248 -12.9248 -4.5879 -4.5879 -3.9814 -3.9814 -3.7415 -3.7415 -3.2049 -3.2049 -2.9566 -2.9566 -2.6633 -2.6633 -2.2745 -2.2745 -2.1623 -2.1623 -2.0271 -2.0271 -1.7501 -1.7501 5.1209 5.1209 6.2210 6.2210 6.8029 6.8029 7.8412 7.8412 8.2796 8.2796 8.3450 8.3450 8.9051 8.9051 k = 0.3824-0.2208 0.3122 ( 16457 PWs) bands (ev): -15.9108 -15.9108 -15.9104 -15.9104 -15.7236 -15.7236 -14.9120 -14.9120 -14.8843 -14.8843 -12.9291 -12.9291 -12.9253 -12.9253 -12.9248 -12.9248 -4.5873 -4.5873 -3.9865 -3.9865 -3.7510 -3.7510 -3.2045 -3.2045 -2.9460 -2.9460 -2.6710 -2.6710 -2.2685 -2.2685 -2.1496 -2.1496 -2.0312 -2.0312 -1.7501 -1.7501 5.1378 5.1378 6.2441 6.2441 6.8194 6.8194 7.7832 7.7832 8.2628 8.2628 8.3422 8.3422 8.9674 8.9674 k = 0.3971-0.2292 0.3242 ( 16453 PWs) bands (ev): -15.9108 -15.9108 -15.9104 -15.9104 -15.7228 -15.7228 -14.9122 -14.9122 -14.8850 -14.8850 -12.9291 -12.9291 -12.9253 -12.9253 -12.9248 -12.9248 -4.5867 -4.5867 -3.9910 -3.9910 -3.7596 -3.7596 -3.2041 -3.2041 -2.9363 -2.9363 -2.6778 -2.6778 -2.2629 -2.2629 -2.1378 -2.1378 -2.0352 -2.0352 -1.7504 -1.7504 5.1547 5.1547 6.2672 6.2672 6.8345 6.8345 7.7312 7.7312 8.1813 8.1813 8.4062 8.4062 8.9954 8.9954 k = 0.4118-0.2377 0.3362 ( 16453 PWs) bands (ev): -15.9108 -15.9108 -15.9104 -15.9104 -15.7221 -15.7221 -14.9125 -14.9125 -14.8856 -14.8856 -12.9291 -12.9291 -12.9253 -12.9253 -12.9248 -12.9248 -4.5862 -4.5862 -3.9950 -3.9950 -3.7672 -3.7672 -3.2037 -3.2037 -2.9277 -2.9277 -2.6836 -2.6836 -2.2580 -2.2580 -2.1269 -2.1269 -2.0393 -2.0393 -1.7510 -1.7510 5.1711 5.1711 6.2898 6.2898 6.8481 6.8481 7.6856 7.6856 8.1042 8.1042 8.4712 8.4712 8.9860 8.9860 k = 0.4265-0.2462 0.3482 ( 16481 PWs) bands (ev): -15.9108 -15.9108 -15.9104 -15.9104 -15.7215 -15.7215 -14.9126 -14.9126 -14.8861 -14.8861 -12.9291 -12.9291 -12.9253 -12.9253 -12.9247 -12.9247 -4.5857 -4.5857 -3.9985 -3.9985 -3.7737 -3.7737 -3.2033 -3.2033 -2.9202 -2.9202 -2.6885 -2.6885 -2.2538 -2.2538 -2.1169 -2.1169 -2.0434 -2.0434 -1.7517 -1.7517 5.1862 5.1862 6.3110 6.3110 6.8599 6.8599 7.6466 7.6466 8.0342 8.0342 8.5365 8.5365 8.9740 8.9740 k = 0.4412-0.2547 0.3602 ( 16449 PWs) bands (ev): -15.9108 -15.9108 -15.9104 -15.9104 -15.7210 -15.7210 -14.9128 -14.9128 -14.8865 -14.8865 -12.9291 -12.9291 -12.9253 -12.9253 -12.9247 -12.9247 -4.5853 -4.5853 -4.0013 -4.0013 -3.7792 -3.7792 -3.2030 -3.2030 -2.9140 -2.9140 -2.6924 -2.6924 -2.2502 -2.2502 -2.1081 -2.1081 -2.0475 -2.0475 -1.7525 -1.7525 5.1994 5.1994 6.3302 6.3302 6.8698 6.8698 7.6143 7.6143 7.9734 7.9734 8.6008 8.6008 8.9634 8.9634 k = 0.4559-0.2632 0.3722 ( 16437 PWs) bands (ev): -15.9108 -15.9108 -15.9104 -15.9104 -15.7206 -15.7206 -14.9129 -14.9129 -14.8869 -14.8869 -12.9291 -12.9291 -12.9253 -12.9253 -12.9247 -12.9247 -4.5850 -4.5850 -4.0036 -4.0036 -3.7835 -3.7835 -3.2028 -3.2028 -2.9090 -2.9090 -2.6955 -2.6955 -2.2474 -2.2474 -2.1004 -2.1004 -2.0514 -2.0514 -1.7532 -1.7532 5.2104 5.2104 6.3465 6.3465 6.8777 6.8777 7.5890 7.5890 7.9238 7.9238 8.6619 8.6619 8.9549 8.9549 k = 0.4706-0.2717 0.3842 ( 16433 PWs) bands (ev): -15.9108 -15.9108 -15.9104 -15.9104 -15.7203 -15.7203 -14.9130 -14.9130 -14.8871 -14.8871 -12.9290 -12.9290 -12.9253 -12.9253 -12.9247 -12.9247 -4.5848 -4.5848 -4.0052 -4.0052 -3.7865 -3.7865 -3.2026 -3.2026 -2.9055 -2.9055 -2.6977 -2.6977 -2.2453 -2.2453 -2.0942 -2.0942 -2.0550 -2.0550 -1.7537 -1.7537 5.2186 5.2186 6.3589 6.3589 6.8835 6.8835 7.5709 7.5709 7.8871 7.8871 8.7157 8.7157 8.9488 8.9488 k = 0.4853-0.2802 0.3962 ( 16434 PWs) bands (ev): -15.9108 -15.9108 -15.9105 -15.9105 -15.7201 -15.7201 -14.9130 -14.9130 -14.8873 -14.8873 -12.9290 -12.9290 -12.9253 -12.9253 -12.9247 -12.9247 -4.5847 -4.5847 -4.0062 -4.0062 -3.7884 -3.7884 -3.2025 -3.2025 -2.9033 -2.9033 -2.6990 -2.6990 -2.2441 -2.2441 -2.0899 -2.0899 -2.0577 -2.0577 -1.7541 -1.7541 5.2236 5.2236 6.3667 6.3667 6.8869 6.8869 7.5599 7.5599 7.8644 7.8644 8.7549 8.7549 8.9450 8.9450 k = 0.5000-0.2887 0.4082 ( 16446 PWs) bands (ev): -15.9108 -15.9108 -15.9105 -15.9105 -15.7201 -15.7201 -14.9131 -14.9131 -14.8873 -14.8873 -12.9290 -12.9290 -12.9253 -12.9253 -12.9247 -12.9247 -4.5846 -4.5846 -4.0065 -4.0065 -3.7890 -3.7890 -3.2025 -3.2025 -2.9026 -2.9026 -2.6994 -2.6994 -2.2437 -2.2437 -2.0883 -2.0883 -2.0587 -2.0587 -1.7542 -1.7542 5.2253 5.2253 6.3694 6.3694 6.8881 6.8881 7.5563 7.5563 7.8568 7.8568 8.7698 8.7698 8.9438 8.9438 k = 0.5000-0.2887 0.4082 ( 16446 PWs) bands (ev): -15.9108 -15.9108 -15.9105 -15.9105 -15.7201 -15.7201 -14.9131 -14.9131 -14.8873 -14.8873 -12.9290 -12.9290 -12.9253 -12.9253 -12.9247 -12.9247 -4.5846 -4.5846 -4.0065 -4.0065 -3.7890 -3.7890 -3.2025 -3.2025 -2.9026 -2.9026 -2.6994 -2.6994 -2.2437 -2.2437 -2.0883 -2.0883 -2.0587 -2.0587 -1.7542 -1.7542 5.2253 5.2253 6.3694 6.3694 6.8881 6.8881 7.5563 7.5563 7.8568 7.8568 8.7698 8.7698 8.9438 8.9438 k = 0.5000-0.2717 0.4203 ( 16432 PWs) bands (ev): -15.9108 -15.9108 -15.9105 -15.9105 -15.7201 -15.7201 -14.9130 -14.9130 -14.8874 -14.8874 -12.9290 -12.9290 -12.9253 -12.9253 -12.9247 -12.9247 -4.5847 -4.5847 -4.0064 -4.0064 -3.7891 -3.7891 -3.2020 -3.2020 -2.9030 -2.9030 -2.6988 -2.6988 -2.2443 -2.2443 -2.0882 -2.0882 -2.0593 -2.0593 -1.7536 -1.7536 5.2255 5.2255 6.3682 6.3682 6.8837 6.8837 7.5627 7.5627 7.8584 7.8584 8.7677 8.7677 8.9473 8.9473 k = 0.5000-0.2547 0.4323 ( 16428 PWs) bands (ev): -15.9108 -15.9108 -15.9105 -15.9105 -15.7201 -15.7201 -14.9128 -14.9128 -14.8875 -14.8875 -12.9290 -12.9290 -12.9253 -12.9253 -12.9247 -12.9247 -4.5847 -4.5847 -4.0062 -4.0062 -3.7895 -3.7895 -3.2006 -3.2006 -2.9044 -2.9044 -2.6969 -2.6969 -2.2463 -2.2463 -2.0881 -2.0881 -2.0611 -2.0611 -1.7520 -1.7520 5.2262 5.2262 6.3646 6.3646 6.8709 6.8709 7.5813 7.5813 7.8634 7.8634 8.7623 8.7623 8.9549 8.9549 k = 0.5000-0.2377 0.4443 ( 16432 PWs) bands (ev): -15.9108 -15.9108 -15.9105 -15.9105 -15.7201 -15.7201 -14.9126 -14.9126 -14.8878 -14.8878 -12.9290 -12.9290 -12.9253 -12.9253 -12.9247 -12.9247 -4.5848 -4.5848 -4.0058 -4.0058 -3.7901 -3.7901 -3.1983 -3.1983 -2.9066 -2.9066 -2.6938 -2.6938 -2.2495 -2.2495 -2.0880 -2.0880 -2.0639 -2.0639 -1.7494 -1.7494 5.2273 5.2273 6.3589 6.3589 6.8511 6.8511 7.6109 7.6109 7.8716 7.8716 8.7552 8.7552 8.9630 8.9630 k = 0.5000-0.2208 0.4563 ( 16442 PWs) bands (ev): -15.9108 -15.9108 -15.9105 -15.9105 -15.7201 -15.7201 -14.9122 -14.9122 -14.8882 -14.8882 -12.9290 -12.9290 -12.9253 -12.9253 -12.9247 -12.9247 -4.5849 -4.5849 -4.0052 -4.0052 -3.7910 -3.7910 -3.1951 -3.1951 -2.9096 -2.9096 -2.6897 -2.6897 -2.2540 -2.2540 -2.0880 -2.0880 -2.0673 -2.0673 -1.7459 -1.7459 5.2288 5.2288 6.3514 6.3514 6.8258 6.8258 7.6499 7.6499 7.8829 7.8829 8.7480 8.7480 8.9716 8.9716 k = 0.5000-0.2038 0.4683 ( 16436 PWs) bands (ev): -15.9108 -15.9108 -15.9105 -15.9105 -15.7201 -15.7201 -14.9117 -14.9117 -14.8887 -14.8887 -12.9290 -12.9290 -12.9253 -12.9253 -12.9247 -12.9247 -4.5850 -4.5850 -4.0045 -4.0045 -3.7920 -3.7920 -3.1911 -3.1911 -2.9132 -2.9132 -2.6845 -2.6845 -2.2596 -2.2596 -2.0885 -2.0885 -2.0709 -2.0709 -1.7418 -1.7418 5.2306 5.2306 6.3427 6.3427 6.7969 6.7969 7.6966 7.6966 7.8972 7.8972 8.7413 8.7413 8.9814 8.9814 k = 0.5000-0.1868 0.4803 ( 16432 PWs) bands (ev): -15.9108 -15.9108 -15.9105 -15.9105 -15.7201 -15.7201 -14.9111 -14.9111 -14.8893 -14.8893 -12.9290 -12.9290 -12.9253 -12.9253 -12.9247 -12.9247 -4.5852 -4.5852 -4.0036 -4.0036 -3.7933 -3.7933 -3.1865 -3.1865 -2.9174 -2.9174 -2.6785 -2.6785 -2.2663 -2.2663 -2.0898 -2.0898 -2.0741 -2.0741 -1.7372 -1.7372 5.2326 5.2326 6.3332 6.3332 6.7658 6.7658 7.7494 7.7494 7.9143 7.9143 8.7353 8.7353 8.9924 8.9924 k = 0.5000-0.1698 0.4923 ( 16428 PWs) bands (ev): -15.9108 -15.9108 -15.9105 -15.9105 -15.7201 -15.7201 -14.9105 -14.9105 -14.8899 -14.8899 -12.9290 -12.9290 -12.9253 -12.9253 -12.9248 -12.9248 -4.5854 -4.5854 -4.0025 -4.0025 -3.7948 -3.7948 -3.1813 -3.1813 -2.9221 -2.9221 -2.6717 -2.6717 -2.2740 -2.2740 -2.0924 -2.0924 -2.0760 -2.0760 -1.7323 -1.7323 5.2348 5.2348 6.3234 6.3234 6.7336 6.7336 7.8073 7.8073 7.9339 7.9339 8.7297 8.7297 9.0046 9.0046 k = 0.5000-0.1528 0.5043 ( 16428 PWs) bands (ev): -15.9108 -15.9108 -15.9105 -15.9105 -15.7201 -15.7201 -14.9097 -14.9097 -14.8907 -14.8907 -12.9290 -12.9290 -12.9252 -12.9252 -12.9248 -12.9248 -4.5855 -4.5855 -4.0014 -4.0014 -3.7964 -3.7964 -3.1757 -3.1757 -2.9270 -2.9270 -2.6644 -2.6644 -2.2824 -2.2824 -2.0962 -2.0962 -2.0769 -2.0769 -1.7274 -1.7274 5.2371 5.2371 6.3138 6.3138 6.7015 6.7015 7.8690 7.8690 7.9558 7.9558 8.7239 8.7239 9.0177 9.0177 k = 0.5000-0.1358 0.5163 ( 16428 PWs) bands (ev): -15.9108 -15.9108 -15.9105 -15.9105 -15.7201 -15.7201 -14.9089 -14.9089 -14.8915 -14.8915 -12.9290 -12.9290 -12.9252 -12.9252 -12.9248 -12.9248 -4.5857 -4.5857 -4.0001 -4.0001 -3.7982 -3.7982 -3.1698 -3.1698 -2.9321 -2.9321 -2.6567 -2.6567 -2.2915 -2.2915 -2.1005 -2.1005 -2.0769 -2.0769 -1.7226 -1.7226 5.2393 5.2393 6.3049 6.3049 6.6702 6.6702 7.9334 7.9334 7.9798 7.9798 8.7169 8.7169 9.0071 9.0071 k = 0.5000-0.1189 0.5283 ( 16440 PWs) bands (ev): -15.9108 -15.9108 -15.9105 -15.9105 -15.7201 -15.7201 -14.9080 -14.9080 -14.8925 -14.8925 -12.9290 -12.9290 -12.9252 -12.9252 -12.9248 -12.9248 -4.5860 -4.5860 -3.9988 -3.9988 -3.8000 -3.8000 -3.1638 -3.1638 -2.9372 -2.9372 -2.6488 -2.6488 -2.3008 -2.3008 -2.1048 -2.1048 -2.0767 -2.0767 -1.7181 -1.7181 5.2415 5.2415 6.2970 6.2970 6.6406 6.6406 7.9966 7.9966 8.0083 8.0083 8.7077 8.7077 8.9618 8.9618 k = 0.5000-0.1019 0.5403 ( 16442 PWs) bands (ev): -15.9107 -15.9107 -15.9105 -15.9105 -15.7201 -15.7201 -14.9070 -14.9070 -14.8934 -14.8934 -12.9290 -12.9290 -12.9252 -12.9252 -12.9248 -12.9248 -4.5861 -4.5861 -3.9975 -3.9975 -3.8017 -3.8017 -3.1579 -3.1579 -2.9422 -2.9422 -2.6410 -2.6410 -2.3102 -2.3102 -2.1089 -2.1089 -2.0762 -2.0762 -1.7139 -1.7139 5.2435 5.2435 6.2902 6.2902 6.6132 6.6132 8.0287 8.0287 8.0698 8.0698 8.6949 8.6949 8.9173 8.9173 k = 0.5000-0.0849 0.5523 ( 16442 PWs) bands (ev): -15.9107 -15.9107 -15.9105 -15.9105 -15.7201 -15.7201 -14.9060 -14.9060 -14.8945 -14.8945 -12.9290 -12.9290 -12.9252 -12.9252 -12.9249 -12.9249 -4.5863 -4.5863 -3.9962 -3.9962 -3.8034 -3.8034 -3.1523 -3.1523 -2.9469 -2.9469 -2.6336 -2.6336 -2.3191 -2.3191 -2.1126 -2.1126 -2.0757 -2.0757 -1.7102 -1.7102 5.2453 5.2453 6.2848 6.2848 6.5887 6.5887 8.0543 8.0543 8.1376 8.1376 8.6776 8.6776 8.8752 8.8752 k = 0.5000-0.0679 0.5643 ( 16438 PWs) bands (ev): -15.9107 -15.9107 -15.9105 -15.9105 -15.7201 -15.7201 -14.9049 -14.9049 -14.8956 -14.8956 -12.9290 -12.9290 -12.9252 -12.9252 -12.9249 -12.9249 -4.5865 -4.5865 -3.9950 -3.9950 -3.8050 -3.8050 -3.1473 -3.1473 -2.9511 -2.9511 -2.6267 -2.6267 -2.3273 -2.3273 -2.1156 -2.1156 -2.0753 -2.0753 -1.7070 -1.7070 5.2468 5.2468 6.2806 6.2806 6.5675 6.5675 8.0784 8.0784 8.2046 8.2046 8.6548 8.6548 8.8370 8.8370 k = 0.5000-0.0509 0.5764 ( 16418 PWs) bands (ev): -15.9107 -15.9107 -15.9105 -15.9105 -15.7201 -15.7201 -14.9038 -14.9038 -14.8967 -14.8967 -12.9290 -12.9290 -12.9252 -12.9252 -12.9249 -12.9249 -4.5866 -4.5866 -3.9940 -3.9940 -3.8062 -3.8062 -3.1431 -3.1431 -2.9546 -2.9546 -2.6209 -2.6209 -2.3343 -2.3343 -2.1181 -2.1181 -2.0749 -2.0749 -1.7045 -1.7045 5.2481 5.2481 6.2777 6.2777 6.5504 6.5504 8.0996 8.0996 8.2692 8.2692 8.6265 8.6265 8.8043 8.8043 k = 0.5000-0.0340 0.5884 ( 16426 PWs) bands (ev): -15.9107 -15.9107 -15.9105 -15.9105 -15.7201 -15.7201 -14.9026 -14.9026 -14.8979 -14.8979 -12.9290 -12.9290 -12.9252 -12.9252 -12.9249 -12.9249 -4.5867 -4.5867 -3.9933 -3.9933 -3.8072 -3.8072 -3.1399 -3.1399 -2.9573 -2.9573 -2.6165 -2.6165 -2.3397 -2.3397 -2.1199 -2.1199 -2.0746 -2.0746 -1.7026 -1.7026 5.2489 5.2489 6.2758 6.2758 6.5377 6.5377 8.1165 8.1165 8.3285 8.3285 8.5939 8.5939 8.7791 8.7791 k = 0.5000-0.0170 0.6004 ( 16444 PWs) bands (ev): -15.9107 -15.9107 -15.9105 -15.9105 -15.7201 -15.7201 -14.9015 -14.9015 -14.8990 -14.8990 -12.9290 -12.9290 -12.9251 -12.9251 -12.9249 -12.9249 -4.5868 -4.5868 -3.9928 -3.9928 -3.8078 -3.8078 -3.1378 -3.1378 -2.9590 -2.9590 -2.6136 -2.6136 -2.3431 -2.3431 -2.1209 -2.1209 -2.0744 -2.0744 -1.7015 -1.7015 5.2495 5.2495 6.2747 6.2747 6.5299 6.5299 8.1274 8.1274 8.3765 8.3765 8.5623 8.5623 8.7630 8.7630 k = 0.5000 0.0000 0.6124 ( 16416 PWs) bands (ev): -15.9107 -15.9107 -15.9106 -15.9106 -15.7201 -15.7201 -14.9005 -14.9005 -14.8999 -14.8999 -12.9290 -12.9290 -12.9251 -12.9251 -12.9249 -12.9249 -4.5868 -4.5868 -3.9926 -3.9926 -3.8080 -3.8080 -3.1372 -3.1372 -2.9596 -2.9596 -2.6127 -2.6127 -2.3443 -2.3443 -2.1213 -2.1213 -2.0744 -2.0744 -1.7012 -1.7012 5.2497 5.2497 6.2744 6.2744 6.5273 6.5273 8.1313 8.1313 8.3976 8.3976 8.5467 8.5467 8.7575 8.7575 k = 0.5000 0.0000 0.6124 ( 16416 PWs) bands (ev): -15.9107 -15.9107 -15.9106 -15.9106 -15.7201 -15.7201 -14.9005 -14.9005 -14.8999 -14.8999 -12.9290 -12.9290 -12.9251 -12.9251 -12.9249 -12.9249 -4.5868 -4.5868 -3.9926 -3.9926 -3.8080 -3.8080 -3.1372 -3.1372 -2.9596 -2.9596 -2.6127 -2.6127 -2.3443 -2.3443 -2.1213 -2.1213 -2.0744 -2.0744 -1.7012 -1.7012 5.2497 5.2497 6.2744 6.2744 6.5273 6.5273 8.1313 8.1313 8.3976 8.3976 8.5467 8.5467 8.7575 8.7575 k = 0.4896 0.0180 0.6124 ( 16441 PWs) bands (ev): -15.9107 -15.9107 -15.9105 -15.9105 -15.7201 -15.7201 -14.9011 -14.9011 -14.8993 -14.8993 -12.9290 -12.9290 -12.9251 -12.9251 -12.9249 -12.9249 -4.5868 -4.5868 -3.9926 -3.9926 -3.8079 -3.8079 -3.1377 -3.1377 -2.9592 -2.9592 -2.6131 -2.6131 -2.3436 -2.3436 -2.1213 -2.1213 -2.0743 -2.0743 -1.7016 -1.7016 5.2494 5.2494 6.2745 6.2745 6.5279 6.5279 8.1300 8.1300 8.3864 8.3864 8.5549 8.5549 8.7627 8.7627 k = 0.4792 0.0361 0.6124 ( 16429 PWs) bands (ev): -15.9107 -15.9107 -15.9105 -15.9105 -15.7202 -15.7202 -14.9018 -14.9018 -14.8986 -14.8986 -12.9290 -12.9290 -12.9252 -12.9252 -12.9249 -12.9249 -4.5868 -4.5868 -3.9924 -3.9924 -3.8074 -3.8074 -3.1392 -3.1392 -2.9582 -2.9582 -2.6144 -2.6144 -2.3419 -2.3419 -2.1212 -2.1212 -2.0741 -2.0741 -1.7027 -1.7027 5.2487 5.2487 6.2748 6.2748 6.5296 6.5296 8.1260 8.1260 8.3576 8.3576 8.5753 8.5753 8.7787 8.7787 k = 0.4688 0.0541 0.6124 ( 16429 PWs) bands (ev): -15.9107 -15.9107 -15.9105 -15.9105 -15.7202 -15.7202 -14.9025 -14.9025 -14.8978 -14.8978 -12.9290 -12.9290 -12.9252 -12.9252 -12.9249 -12.9249 -4.5867 -4.5867 -3.9922 -3.9922 -3.8067 -3.8067 -3.1416 -3.1416 -2.9565 -2.9565 -2.6163 -2.6163 -2.3391 -2.3391 -2.1210 -2.1210 -2.0738 -2.0738 -1.7045 -1.7045 5.2478 5.2478 6.2755 6.2755 6.5320 6.5320 8.1190 8.1190 8.3198 8.3198 8.6008 8.6008 8.8051 8.8051 k = 0.4583 0.0722 0.6124 ( 16435 PWs) bands (ev): -15.9107 -15.9107 -15.9105 -15.9105 -15.7203 -15.7203 -14.9032 -14.9032 -14.8971 -14.8971 -12.9290 -12.9290 -12.9252 -12.9252 -12.9249 -12.9249 -4.5866 -4.5866 -3.9919 -3.9919 -3.8059 -3.8059 -3.1447 -3.1447 -2.9543 -2.9543 -2.6188 -2.6188 -2.3358 -2.3358 -2.1205 -2.1205 -2.0735 -2.0735 -1.7068 -1.7068 5.2467 5.2467 6.2766 6.2766 6.5349 6.5349 8.1091 8.1091 8.2791 8.2791 8.6274 8.6274 8.8402 8.8402 k = 0.4479 0.0902 0.6124 ( 16441 PWs) bands (ev): -15.9107 -15.9107 -15.9105 -15.9105 -15.7204 -15.7204 -14.9037 -14.9037 -14.8965 -14.8965 -12.9290 -12.9290 -12.9252 -12.9252 -12.9249 -12.9249 -4.5866 -4.5866 -3.9916 -3.9916 -3.8049 -3.8049 -3.1481 -3.1481 -2.9518 -2.9518 -2.6215 -2.6215 -2.3321 -2.3321 -2.1198 -2.1198 -2.0731 -2.0731 -1.7096 -1.7096 5.2456 5.2456 6.2782 6.2782 6.5382 6.5382 8.0965 8.0965 8.2396 8.2396 8.6529 8.6529 8.8823 8.8823 k = 0.4375 0.1083 0.6124 ( 16455 PWs) bands (ev): -15.9107 -15.9107 -15.9105 -15.9105 -15.7204 -15.7204 -14.9042 -14.9042 -14.8959 -14.8959 -12.9290 -12.9290 -12.9252 -12.9252 -12.9249 -12.9249 -4.5865 -4.5865 -3.9913 -3.9913 -3.8039 -3.8039 -3.1518 -3.1518 -2.9490 -2.9490 -2.6244 -2.6244 -2.3283 -2.3283 -2.1190 -2.1190 -2.0728 -2.0728 -1.7126 -1.7126 5.2446 5.2446 6.2801 6.2801 6.5416 6.5416 8.0810 8.0810 8.2045 8.2045 8.6759 8.6759 8.9292 8.9292 k = 0.4271 0.1263 0.6124 ( 16443 PWs) bands (ev): -15.9107 -15.9107 -15.9105 -15.9105 -15.7205 -15.7205 -14.9046 -14.9046 -14.8954 -14.8954 -12.9290 -12.9290 -12.9252 -12.9252 -12.9249 -12.9249 -4.5864 -4.5864 -3.9910 -3.9910 -3.8030 -3.8030 -3.1553 -3.1553 -2.9463 -2.9463 -2.6272 -2.6272 -2.3246 -2.3246 -2.1180 -2.1180 -2.0724 -2.0724 -1.7156 -1.7156 5.2436 5.2436 6.2822 6.2822 6.5449 6.5449 8.0630 8.0630 8.1759 8.1759 8.6953 8.6953 8.9785 8.9785 k = 0.4167 0.1443 0.6124 ( 16443 PWs) bands (ev): -15.9107 -15.9107 -15.9105 -15.9105 -15.7206 -15.7206 -14.9050 -14.9050 -14.8950 -14.8950 -12.9290 -12.9290 -12.9252 -12.9252 -12.9249 -12.9249 -4.5863 -4.5863 -3.9907 -3.9907 -3.8021 -3.8021 -3.1586 -3.1586 -2.9438 -2.9438 -2.6298 -2.6298 -2.3214 -2.3214 -2.1170 -2.1170 -2.0721 -2.0721 -1.7184 -1.7184 5.2428 5.2428 6.2843 6.2843 6.5480 6.5480 8.0437 8.0437 8.1545 8.1545 8.7104 8.7104 9.0263 9.0263 k = 0.4062 0.1624 0.6124 ( 16446 PWs) bands (ev): -15.9107 -15.9107 -15.9105 -15.9105 -15.7206 -15.7206 -14.9053 -14.9053 -14.8946 -14.8946 -12.9290 -12.9290 -12.9252 -12.9252 -12.9249 -12.9249 -4.5862 -4.5862 -3.9905 -3.9905 -3.8013 -3.8013 -3.1613 -3.1613 -2.9416 -2.9416 -2.6320 -2.6320 -2.3187 -2.3187 -2.1160 -2.1160 -2.0718 -2.0718 -1.7209 -1.7209 5.2421 5.2421 6.2861 6.2861 6.5507 6.5507 8.0253 8.0253 8.1397 8.1397 8.7212 8.7212 9.0650 9.0650 k = 0.3958 0.1804 0.6124 ( 16436 PWs) bands (ev): -15.9107 -15.9107 -15.9105 -15.9105 -15.7207 -15.7207 -14.9055 -14.9055 -14.8944 -14.8944 -12.9290 -12.9290 -12.9252 -12.9252 -12.9249 -12.9249 -4.5861 -4.5861 -3.9904 -3.9904 -3.8008 -3.8008 -3.1634 -3.1634 -2.9400 -2.9400 -2.6336 -2.6336 -2.3167 -2.3167 -2.1152 -2.1152 -2.0716 -2.0716 -1.7228 -1.7228 5.2416 5.2416 6.2876 6.2876 6.5527 6.5527 8.0104 8.0104 8.1300 8.1300 8.7282 8.7282 9.0893 9.0893 k = 0.3854 0.1985 0.6124 ( 16423 PWs) bands (ev): -15.9107 -15.9107 -15.9105 -15.9105 -15.7207 -15.7207 -14.9056 -14.9056 -14.8942 -14.8942 -12.9290 -12.9290 -12.9252 -12.9252 -12.9249 -12.9249 -4.5861 -4.5861 -3.9903 -3.9903 -3.8004 -3.8004 -3.1647 -3.1647 -2.9390 -2.9390 -2.6346 -2.6346 -2.3155 -2.3155 -2.1147 -2.1147 -2.0714 -2.0714 -1.7240 -1.7240 5.2413 5.2413 6.2885 6.2885 6.5540 6.5540 8.0008 8.0008 8.1246 8.1246 8.7320 8.7320 9.1031 9.1031 k = 0.3750 0.2165 0.6124 ( 16452 PWs) bands (ev): -15.9107 -15.9107 -15.9105 -15.9105 -15.7207 -15.7207 -14.9056 -14.9056 -14.8942 -14.8942 -12.9290 -12.9290 -12.9252 -12.9252 -12.9249 -12.9249 -4.5861 -4.5861 -3.9903 -3.9903 -3.8003 -3.8003 -3.1651 -3.1651 -2.9386 -2.9386 -2.6350 -2.6350 -2.3151 -2.3151 -2.1146 -2.1146 -2.0714 -2.0714 -1.7244 -1.7244 5.2412 5.2412 6.2888 6.2888 6.5544 6.5544 7.9974 7.9974 8.1228 8.1228 8.7332 8.7332 9.1080 9.1080 k = 0.3750 0.2165 0.6124 ( 16452 PWs) bands (ev): -15.9107 -15.9107 -15.9105 -15.9105 -15.7207 -15.7207 -14.9056 -14.9056 -14.8942 -14.8942 -12.9290 -12.9290 -12.9252 -12.9252 -12.9249 -12.9249 -4.5861 -4.5861 -3.9903 -3.9903 -3.8003 -3.8003 -3.1651 -3.1651 -2.9386 -2.9386 -2.6350 -2.6350 -2.3151 -2.3151 -2.1146 -2.1146 -2.0714 -2.0714 -1.7244 -1.7244 5.2412 5.2412 6.2888 6.2888 6.5544 6.5544 7.9974 7.9974 8.1228 8.1228 8.7332 8.7332 9.1080 9.1080 k = 0.3646 0.2105 0.5954 ( 16432 PWs) bands (ev): -15.9107 -15.9107 -15.9105 -15.9105 -15.7209 -15.7209 -14.9044 -14.9044 -14.8952 -14.8952 -12.9290 -12.9290 -12.9252 -12.9252 -12.9249 -12.9249 -4.5862 -4.5862 -3.9869 -3.9869 -3.8009 -3.8009 -3.1636 -3.1636 -2.9414 -2.9414 -2.6281 -2.6281 -2.3215 -2.3215 -2.1206 -2.1206 -2.0688 -2.0688 -1.7249 -1.7249 5.2406 5.2406 6.2862 6.2862 6.5211 6.5211 8.0316 8.0316 8.1634 8.1634 8.7409 8.7409 9.0868 9.0868 k = 0.3542 0.2045 0.5784 ( 16448 PWs) bands (ev): -15.9107 -15.9107 -15.9105 -15.9105 -15.7211 -15.7211 -14.9031 -14.9031 -14.8962 -14.8962 -12.9290 -12.9290 -12.9252 -12.9252 -12.9249 -12.9249 -4.5864 -4.5864 -3.9831 -3.9831 -3.8011 -3.8011 -3.1629 -3.1629 -2.9438 -2.9438 -2.6219 -2.6219 -2.3264 -2.3264 -2.1270 -2.1270 -2.0660 -2.0660 -1.7264 -1.7264 5.2389 5.2389 6.2846 6.2846 6.4896 6.4896 8.0642 8.0642 8.2024 8.2024 8.7508 8.7508 9.0542 9.0542 k = 0.3438 0.1985 0.5613 ( 16458 PWs) bands (ev): -15.9107 -15.9107 -15.9105 -15.9105 -15.7214 -15.7214 -14.9018 -14.9018 -14.8971 -14.8971 -12.9290 -12.9290 -12.9252 -12.9252 -12.9249 -12.9249 -4.5865 -4.5865 -3.9790 -3.9790 -3.8007 -3.8007 -3.1632 -3.1632 -2.9461 -2.9461 -2.6166 -2.6166 -2.3297 -2.3297 -2.1338 -2.1338 -2.0629 -2.0629 -1.7288 -1.7288 5.2361 5.2361 6.2831 6.2831 6.4609 6.4609 8.0949 8.0949 8.2396 8.2396 8.7627 8.7627 9.0108 9.0108 k = 0.3333 0.1925 0.5443 ( 16442 PWs) bands (ev): -15.9107 -15.9107 -15.9105 -15.9105 -15.7218 -15.7218 -14.9004 -14.9004 -14.8981 -14.8981 -12.9291 -12.9291 -12.9252 -12.9252 -12.9250 -12.9250 -4.5867 -4.5867 -3.9746 -3.9746 -3.7998 -3.7998 -3.1644 -3.1644 -2.9483 -2.9483 -2.6124 -2.6124 -2.3311 -2.3311 -2.1409 -2.1409 -2.0596 -2.0596 -1.7322 -1.7322 5.2321 5.2321 6.2802 6.2802 6.4367 6.4367 8.1233 8.1233 8.2753 8.2753 8.7766 8.7766 8.9590 8.9590 k = 0.3229 0.1864 0.5273 ( 16468 PWs) bands (ev): -15.9107 -15.9107 -15.9105 -15.9105 -15.7222 -15.7222 -14.8993 -14.8993 -14.8988 -14.8988 -12.9291 -12.9291 -12.9252 -12.9252 -12.9250 -12.9250 -4.5869 -4.5869 -3.9699 -3.9699 -3.7980 -3.7980 -3.1664 -3.1664 -2.9506 -2.9506 -2.6092 -2.6092 -2.3306 -2.3306 -2.1485 -2.1485 -2.0561 -2.0561 -1.7363 -1.7363 5.2268 5.2268 6.2736 6.2736 6.4190 6.4190 8.1488 8.1488 8.3100 8.3100 8.7925 8.7925 8.9023 8.9023 k = 0.3125 0.1804 0.5103 ( 16452 PWs) bands (ev): -15.9107 -15.9107 -15.9104 -15.9104 -15.7227 -15.7227 -14.9001 -14.9001 -14.8974 -14.8974 -12.9291 -12.9291 -12.9252 -12.9252 -12.9250 -12.9250 -4.5872 -4.5872 -3.9651 -3.9651 -3.7954 -3.7954 -3.1691 -3.1691 -2.9532 -2.9532 -2.6069 -2.6069 -2.3284 -2.3284 -2.1565 -2.1565 -2.0524 -2.0524 -1.7411 -1.7411 5.2203 5.2203 6.2614 6.2614 6.4095 6.4095 8.1708 8.1708 8.3439 8.3439 8.8099 8.8099 8.8445 8.8445 k = 0.3021 0.1744 0.4933 ( 16462 PWs) bands (ev): -15.9107 -15.9107 -15.9104 -15.9104 -15.7232 -15.7232 -14.9010 -14.9010 -14.8959 -14.8959 -12.9291 -12.9291 -12.9252 -12.9252 -12.9250 -12.9250 -4.5875 -4.5875 -3.9601 -3.9601 -3.7918 -3.7918 -3.1724 -3.1724 -2.9562 -2.9562 -2.6054 -2.6054 -2.3248 -2.3248 -2.1651 -2.1651 -2.0486 -2.0486 -1.7465 -1.7465 5.2125 5.2125 6.2437 6.2437 6.4080 6.4080 8.1888 8.1888 8.3770 8.3770 8.7870 8.7870 8.8304 8.8304 k = 0.2917 0.1684 0.4763 ( 16454 PWs) bands (ev): -15.9107 -15.9107 -15.9104 -15.9104 -15.7238 -15.7238 -14.9019 -14.9019 -14.8944 -14.8944 -12.9291 -12.9291 -12.9252 -12.9252 -12.9250 -12.9250 -4.5878 -4.5878 -3.9551 -3.9551 -3.7871 -3.7871 -3.1760 -3.1760 -2.9597 -2.9597 -2.6044 -2.6044 -2.3202 -2.3202 -2.1741 -2.1741 -2.0447 -2.0447 -1.7523 -1.7523 5.2037 5.2037 6.2221 6.2221 6.4125 6.4125 8.2023 8.2023 8.4086 8.4086 8.7347 8.7347 8.8515 8.8515 k = 0.2812 0.1624 0.4593 ( 16452 PWs) bands (ev): -15.9107 -15.9107 -15.9104 -15.9104 -15.7245 -15.7245 -14.9027 -14.9027 -14.8928 -14.8928 -12.9291 -12.9291 -12.9252 -12.9252 -12.9250 -12.9250 -4.5882 -4.5882 -3.9502 -3.9502 -3.7813 -3.7813 -3.1800 -3.1800 -2.9639 -2.9639 -2.6036 -2.6036 -2.3150 -2.3150 -2.1836 -2.1836 -2.0407 -2.0407 -1.7583 -1.7583 5.1939 5.1939 6.1985 6.1985 6.4205 6.4205 8.2108 8.2108 8.4378 8.4378 8.6881 8.6881 8.8744 8.8744 k = 0.2708 0.1564 0.4423 ( 16456 PWs) bands (ev): -15.9107 -15.9107 -15.9104 -15.9104 -15.7252 -15.7252 -14.9034 -14.9034 -14.8912 -14.8912 -12.9292 -12.9292 -12.9252 -12.9252 -12.9250 -12.9250 -4.5886 -4.5886 -3.9453 -3.9453 -3.7742 -3.7742 -3.1842 -3.1842 -2.9689 -2.9689 -2.6026 -2.6026 -2.3097 -2.3097 -2.1936 -2.1936 -2.0366 -2.0366 -1.7643 -1.7643 5.1834 5.1834 6.1746 6.1746 6.4303 6.4303 8.2134 8.2134 8.4635 8.4635 8.6490 8.6490 8.8988 8.8988 k = 0.2604 0.1504 0.4253 ( 16454 PWs) bands (ev): -15.9106 -15.9106 -15.9104 -15.9104 -15.7260 -15.7260 -14.9041 -14.9041 -14.8896 -14.8896 -12.9292 -12.9292 -12.9252 -12.9252 -12.9250 -12.9250 -4.5890 -4.5890 -3.9405 -3.9405 -3.7658 -3.7658 -3.1884 -3.1884 -2.9748 -2.9748 -2.6012 -2.6012 -2.3049 -2.3049 -2.2041 -2.2041 -2.0325 -2.0325 -1.7703 -1.7703 5.1724 5.1724 6.1512 6.1512 6.4404 6.4404 8.2091 8.2091 8.4847 8.4847 8.6185 8.6185 8.9245 8.9245 k = 0.2500 0.1443 0.4082 ( 16432 PWs) bands (ev): -15.9106 -15.9106 -15.9104 -15.9104 -15.7268 -15.7268 -14.9047 -14.9047 -14.8880 -14.8880 -12.9292 -12.9292 -12.9252 -12.9252 -12.9251 -12.9251 -4.5895 -4.5895 -3.9358 -3.9358 -3.7562 -3.7562 -3.1925 -3.1925 -2.9816 -2.9816 -2.5990 -2.5990 -2.3009 -2.3009 -2.2150 -2.2150 -2.0284 -2.0284 -1.7761 -1.7761 5.1611 5.1611 6.1292 6.1292 6.4498 6.4498 8.1972 8.1972 8.5011 8.5011 8.5972 8.5972 8.9513 8.9513 k = 0.2396 0.1383 0.3912 ( 16436 PWs) bands (ev): -15.9106 -15.9106 -15.9103 -15.9103 -15.7277 -15.7277 -14.9052 -14.9052 -14.8864 -14.8864 -12.9293 -12.9293 -12.9253 -12.9253 -12.9251 -12.9251 -4.5901 -4.5901 -3.9313 -3.9313 -3.7454 -3.7454 -3.1965 -3.1965 -2.9892 -2.9892 -2.5959 -2.5959 -2.2980 -2.2980 -2.2263 -2.2263 -2.0244 -2.0244 -1.7815 -1.7815 5.1497 5.1497 6.1089 6.1089 6.4578 6.4578 8.1772 8.1772 8.5130 8.5130 8.5849 8.5849 8.9789 8.9789 k = 0.2292 0.1323 0.3742 ( 16432 PWs) bands (ev): -15.9106 -15.9106 -15.9103 -15.9103 -15.7287 -15.7287 -14.9057 -14.9057 -14.8848 -14.8848 -12.9293 -12.9293 -12.9253 -12.9253 -12.9251 -12.9251 -4.5907 -4.5907 -3.9269 -3.9269 -3.7335 -3.7335 -3.2003 -3.2003 -2.9978 -2.9978 -2.5917 -2.5917 -2.2965 -2.2965 -2.2380 -2.2380 -2.0205 -2.0205 -1.7866 -1.7866 5.1386 5.1386 6.0909 6.0909 6.4638 6.4638 8.1493 8.1493 8.5216 8.5216 8.5803 8.5803 9.0064 9.0064 k = 0.2188 0.1263 0.3572 ( 16440 PWs) bands (ev): -15.9106 -15.9106 -15.9103 -15.9103 -15.7297 -15.7297 -14.9061 -14.9061 -14.8832 -14.8832 -12.9293 -12.9293 -12.9253 -12.9253 -12.9251 -12.9251 -4.5914 -4.5914 -3.9226 -3.9226 -3.7205 -3.7205 -3.2039 -3.2039 -3.0071 -3.0071 -2.5864 -2.5864 -2.2967 -2.2967 -2.2499 -2.2499 -2.0168 -2.0168 -1.7914 -1.7914 5.1280 5.1280 6.0755 6.0755 6.4675 6.4675 8.1145 8.1145 8.5255 8.5255 8.5834 8.5834 8.9810 8.9810 k = 0.2083 0.1203 0.3402 ( 16448 PWs) bands (ev): -15.9106 -15.9106 -15.9103 -15.9103 -15.7307 -15.7307 -14.9064 -14.9064 -14.8816 -14.8816 -12.9294 -12.9294 -12.9253 -12.9253 -12.9251 -12.9251 -4.5920 -4.5920 -3.9183 -3.9183 -3.7067 -3.7067 -3.2071 -3.2071 -3.0173 -3.0173 -2.5798 -2.5798 -2.2986 -2.2986 -2.2619 -2.2619 -2.0132 -2.0132 -1.7959 -1.7959 5.1183 5.1183 6.0629 6.0629 6.4690 6.4690 8.0741 8.0741 8.5197 8.5197 8.5972 8.5972 8.8808 8.8808 k = 0.1979 0.1143 0.3232 ( 16466 PWs) bands (ev): -15.9106 -15.9106 -15.9103 -15.9103 -15.7318 -15.7318 -14.9067 -14.9067 -14.8801 -14.8801 -12.9294 -12.9294 -12.9253 -12.9253 -12.9251 -12.9251 -4.5927 -4.5927 -3.9140 -3.9140 -3.6922 -3.6922 -3.2099 -3.2099 -3.0280 -3.0280 -2.5720 -2.5720 -2.3023 -2.3023 -2.2739 -2.2739 -2.0098 -2.0098 -1.8003 -1.8003 5.1095 5.1095 6.0533 6.0533 6.4683 6.4683 8.0295 8.0295 8.5002 8.5002 8.6228 8.6228 8.7778 8.7778 k = 0.1875 0.1083 0.3062 ( 16452 PWs) bands (ev): -15.9105 -15.9105 -15.9103 -15.9103 -15.7329 -15.7329 -14.9068 -14.9068 -14.8786 -14.8786 -12.9294 -12.9294 -12.9253 -12.9253 -12.9251 -12.9251 -4.5935 -4.5935 -3.9096 -3.9096 -3.6772 -3.6772 -3.2123 -3.2123 -3.0393 -3.0393 -2.5628 -2.5628 -2.3080 -2.3080 -2.2856 -2.2856 -2.0066 -2.0066 -1.8047 -1.8047 5.1020 5.1020 6.0469 6.0469 6.4656 6.4656 7.9821 7.9821 8.4653 8.4653 8.6580 8.6580 8.6781 8.6781 k = 0.1771 0.1022 0.2892 ( 16456 PWs) bands (ev): -15.9105 -15.9105 -15.9103 -15.9103 -15.7340 -15.7340 -14.9069 -14.9069 -14.8772 -14.8772 -12.9295 -12.9295 -12.9253 -12.9253 -12.9252 -12.9252 -4.5942 -4.5942 -3.9051 -3.9051 -3.6618 -3.6618 -3.2143 -3.2143 -3.0511 -3.0511 -2.5525 -2.5525 -2.3156 -2.3156 -2.2965 -2.2965 -2.0036 -2.0036 -1.8095 -1.8095 5.0959 5.0959 6.0439 6.0439 6.4614 6.4614 7.9331 7.9331 8.4142 8.4142 8.5815 8.5815 8.7030 8.7030 k = 0.1667 0.0962 0.2722 ( 16476 PWs) bands (ev): -15.9105 -15.9105 -15.9103 -15.9103 -15.7351 -15.7351 -14.9070 -14.9070 -14.8758 -14.8758 -12.9295 -12.9295 -12.9254 -12.9254 -12.9252 -12.9252 -4.5949 -4.5949 -3.9005 -3.9005 -3.6463 -3.6463 -3.2158 -3.2158 -3.0632 -3.0632 -2.5411 -2.5411 -2.3251 -2.3251 -2.3066 -2.3066 -2.0008 -2.0008 -1.8147 -1.8147 5.0914 5.0914 6.0445 6.0445 6.4562 6.4562 7.8834 7.8834 8.3478 8.3478 8.4902 8.4902 8.7542 8.7542 k = 0.1562 0.0902 0.2552 ( 16462 PWs) bands (ev): -15.9105 -15.9105 -15.9103 -15.9103 -15.7362 -15.7362 -14.9070 -14.9070 -14.8744 -14.8744 -12.9295 -12.9295 -12.9254 -12.9254 -12.9252 -12.9252 -4.5957 -4.5957 -3.8958 -3.8958 -3.6309 -3.6309 -3.2168 -3.2168 -3.0755 -3.0755 -2.5286 -2.5286 -2.3361 -2.3361 -2.3159 -2.3159 -1.9982 -1.9982 -1.8205 -1.8205 5.0885 5.0885 6.0487 6.0487 6.4503 6.4503 7.8338 7.8338 8.2698 8.2698 8.4012 8.4012 8.8111 8.8111 k = 0.1458 0.0842 0.2381 ( 16470 PWs) bands (ev): -15.9104 -15.9104 -15.9103 -15.9103 -15.7373 -15.7373 -14.9069 -14.9069 -14.8732 -14.8732 -12.9296 -12.9296 -12.9254 -12.9254 -12.9252 -12.9252 -4.5964 -4.5964 -3.8910 -3.8910 -3.6156 -3.6156 -3.2173 -3.2173 -3.0879 -3.0879 -2.5153 -2.5153 -2.3477 -2.3477 -2.3246 -2.3246 -1.9957 -1.9957 -1.8273 -1.8273 5.0873 5.0873 6.0566 6.0566 6.4443 6.4443 7.7849 7.7849 8.1852 8.1852 8.3118 8.3118 8.8723 8.8723 k = 0.1354 0.0782 0.2211 ( 16469 PWs) bands (ev): -15.9104 -15.9104 -15.9103 -15.9103 -15.7384 -15.7384 -14.9069 -14.9069 -14.8719 -14.8719 -12.9296 -12.9296 -12.9254 -12.9254 -12.9252 -12.9252 -4.5971 -4.5971 -3.8861 -3.8861 -3.6008 -3.6008 -3.2174 -3.2174 -3.1002 -3.1002 -2.5015 -2.5015 -2.3596 -2.3596 -2.3327 -2.3327 -1.9935 -1.9935 -1.8351 -1.8351 5.0877 5.0877 6.0684 6.0684 6.4386 6.4386 7.7370 7.7370 8.0981 8.0981 8.2206 8.2206 8.9363 8.9363 k = 0.1250 0.0722 0.2041 ( 16487 PWs) bands (ev): -15.9104 -15.9104 -15.9103 -15.9103 -15.7395 -15.7395 -14.9067 -14.9067 -14.8708 -14.8708 -12.9297 -12.9297 -12.9254 -12.9254 -12.9253 -12.9253 -4.5977 -4.5977 -3.8811 -3.8811 -3.5865 -3.5865 -3.2169 -3.2169 -3.1124 -3.1124 -2.4876 -2.4876 -2.3714 -2.3714 -2.3398 -2.3398 -1.9914 -1.9914 -1.8441 -1.8441 5.0895 5.0895 6.0842 6.0842 6.4336 6.4336 7.6901 7.6901 8.0109 8.0109 8.1281 8.1281 9.0013 9.0013 k = 0.1146 0.0662 0.1871 ( 16477 PWs) bands (ev): -15.9104 -15.9104 -15.9103 -15.9103 -15.7405 -15.7405 -14.9066 -14.9066 -14.8697 -14.8697 -12.9297 -12.9297 -12.9254 -12.9254 -12.9253 -12.9253 -4.5984 -4.5984 -3.8760 -3.8760 -3.5730 -3.5730 -3.2161 -3.2161 -3.1242 -3.1242 -2.4742 -2.4742 -2.3829 -2.3829 -2.3454 -2.3454 -1.9894 -1.9894 -1.8543 -1.8543 5.0927 5.0927 6.1039 6.1039 6.4295 6.4295 7.6441 7.6441 7.9250 7.9250 8.0360 8.0360 9.0657 9.0657 k = 0.1042 0.0601 0.1701 ( 16485 PWs) bands (ev): -15.9104 -15.9104 -15.9103 -15.9103 -15.7415 -15.7415 -14.9064 -14.9064 -14.8687 -14.8687 -12.9297 -12.9297 -12.9254 -12.9254 -12.9253 -12.9253 -4.5990 -4.5990 -3.8710 -3.8710 -3.5604 -3.5604 -3.2148 -3.2148 -3.1357 -3.1357 -2.4622 -2.4622 -2.3940 -2.3940 -2.3485 -2.3485 -1.9876 -1.9876 -1.8656 -1.8656 5.0970 5.0970 6.1276 6.1276 6.4266 6.4266 7.5982 7.5982 7.8416 7.8416 7.9466 7.9466 9.1273 9.1273 k = 0.0938 0.0541 0.1531 ( 16487 PWs) bands (ev): -15.9103 -15.9103 -15.9103 -15.9103 -15.7424 -15.7424 -14.9062 -14.9062 -14.8678 -14.8678 -12.9298 -12.9298 -12.9254 -12.9254 -12.9253 -12.9253 -4.5995 -4.5995 -3.8661 -3.8661 -3.5488 -3.5488 -3.2132 -3.2132 -3.1466 -3.1466 -2.4528 -2.4528 -2.4044 -2.4044 -2.3480 -2.3480 -1.9859 -1.9859 -1.8781 -1.8781 5.1022 5.1022 6.1552 6.1552 6.4249 6.4249 7.5506 7.5506 7.7623 7.7623 7.8621 7.8621 9.1841 9.1841 k = 0.0833 0.0481 0.1361 ( 16479 PWs) bands (ev): -15.9103 -15.9103 -15.9103 -15.9103 -15.7432 -15.7432 -14.9060 -14.9060 -14.8670 -14.8670 -12.9298 -12.9298 -12.9254 -12.9254 -12.9253 -12.9253 -4.6000 -4.6000 -3.8613 -3.8613 -3.5383 -3.5383 -3.2113 -3.2113 -3.1568 -3.1568 -2.4469 -2.4469 -2.4141 -2.4141 -2.3431 -2.3431 -1.9844 -1.9844 -1.8915 -1.8915 5.1079 5.1079 6.1866 6.1866 6.4246 6.4246 7.4986 7.4986 7.6902 7.6902 7.7845 7.7845 9.2343 9.2343 k = 0.0729 0.0421 0.1191 ( 16475 PWs) bands (ev): -15.9103 -15.9103 -15.9103 -15.9103 -15.7440 -15.7440 -14.9059 -14.9059 -14.8663 -14.8663 -12.9298 -12.9298 -12.9254 -12.9254 -12.9254 -12.9254 -4.6005 -4.6005 -3.8568 -3.8568 -3.5290 -3.5290 -3.2093 -3.2093 -3.1661 -3.1661 -2.4445 -2.4445 -2.4231 -2.4231 -2.3339 -2.3339 -1.9831 -1.9831 -1.9056 -1.9056 5.1139 5.1139 6.2214 6.2214 6.4254 6.4254 7.4390 7.4390 7.6295 7.6295 7.7149 7.7149 9.2763 9.2763 k = 0.0625 0.0361 0.1021 ( 16477 PWs) bands (ev): -15.9103 -15.9103 -15.9103 -15.9103 -15.7446 -15.7446 -14.9057 -14.9057 -14.8656 -14.8656 -12.9298 -12.9298 -12.9254 -12.9254 -12.9254 -12.9254 -4.6009 -4.6009 -3.8527 -3.8527 -3.5209 -3.5209 -3.2072 -3.2072 -3.1746 -3.1746 -2.4448 -2.4448 -2.4311 -2.4311 -2.3216 -2.3216 -1.9819 -1.9819 -1.9201 -1.9201 5.1199 5.1199 6.2590 6.2590 6.4272 6.4272 7.3717 7.3717 7.5821 7.5821 7.6538 7.6538 9.3101 9.3101 k = 0.0521 0.0301 0.0851 ( 16465 PWs) bands (ev): -15.9103 -15.9103 -15.9103 -15.9103 -15.7452 -15.7452 -14.9055 -14.9055 -14.8651 -14.8651 -12.9299 -12.9299 -12.9254 -12.9254 -12.9254 -12.9254 -4.6012 -4.6012 -3.8489 -3.8489 -3.5141 -3.5141 -3.2052 -3.2052 -3.1819 -3.1819 -2.4466 -2.4466 -2.4380 -2.4380 -2.3076 -2.3076 -1.9809 -1.9809 -1.9345 -1.9345 5.1255 5.1255 6.2986 6.2986 6.4297 6.4297 7.3002 7.3002 7.5466 7.5466 7.6014 7.6014 9.3364 9.3364 k = 0.0417 0.0241 0.0680 ( 16457 PWs) bands (ev): -15.9103 -15.9103 -15.9103 -15.9103 -15.7457 -15.7457 -14.9054 -14.9054 -14.8646 -14.8646 -12.9299 -12.9299 -12.9254 -12.9254 -12.9254 -12.9254 -4.6015 -4.6015 -3.8458 -3.8458 -3.5085 -3.5085 -3.2033 -3.2033 -3.1881 -3.1881 -2.4489 -2.4489 -2.4439 -2.4439 -2.2936 -2.2936 -1.9800 -1.9800 -1.9481 -1.9481 5.1304 5.1304 6.3385 6.3385 6.4326 6.4326 7.2299 7.2299 7.5204 7.5204 7.5578 7.5578 9.3563 9.3563 k = 0.0312 0.0180 0.0510 ( 16449 PWs) bands (ev): -15.9103 -15.9103 -15.9103 -15.9103 -15.7461 -15.7461 -14.9053 -14.9053 -14.8643 -14.8643 -12.9299 -12.9299 -12.9254 -12.9254 -12.9254 -12.9254 -4.6017 -4.6017 -3.8432 -3.8432 -3.5042 -3.5042 -3.2017 -3.2017 -3.1930 -3.1930 -2.4512 -2.4512 -2.4485 -2.4485 -2.2807 -2.2807 -1.9794 -1.9794 -1.9603 -1.9603 5.1346 5.1346 6.3765 6.3765 6.4354 6.4354 7.1661 7.1661 7.5014 7.5014 7.5234 7.5234 9.3707 9.3707 k = 0.0208 0.0120 0.0340 ( 16451 PWs) bands (ev): -15.9103 -15.9103 -15.9103 -15.9103 -15.7464 -15.7464 -14.9052 -14.9052 -14.8640 -14.8640 -12.9299 -12.9299 -12.9254 -12.9254 -12.9254 -12.9254 -4.6019 -4.6019 -3.8413 -3.8413 -3.5011 -3.5011 -3.2005 -3.2005 -3.1966 -3.1966 -2.4530 -2.4530 -2.4519 -2.4519 -2.2703 -2.2703 -1.9789 -1.9789 -1.9700 -1.9700 5.1377 5.1377 6.4091 6.4091 6.4378 6.4378 7.1140 7.1140 7.4884 7.4884 7.4985 7.4985 9.3806 9.3806 k = 0.0104 0.0060 0.0170 ( 16441 PWs) bands (ev): -15.9103 -15.9103 -15.9103 -15.9103 -15.7465 -15.7465 -14.9052 -14.9052 -14.8639 -14.8639 -12.9299 -12.9299 -12.9254 -12.9254 -12.9254 -12.9254 -4.6020 -4.6020 -3.8401 -3.8401 -3.4993 -3.4993 -3.1998 -3.1998 -3.1988 -3.1988 -2.4542 -2.4542 -2.4539 -2.4539 -2.2634 -2.2634 -1.9786 -1.9786 -1.9763 -1.9763 5.1396 5.1396 6.4317 6.4317 6.4393 6.4393 7.0794 7.0794 7.4808 7.4808 7.4834 7.4834 9.3864 9.3864 k = 0.0000 0.0000 0.0000 ( 16457 PWs) bands (ev): -15.9103 -15.9103 -15.9103 -15.9103 -15.7466 -15.7466 -14.9052 -14.9052 -14.8638 -14.8638 -12.9299 -12.9299 -12.9254 -12.9254 -12.9254 -12.9254 -4.6020 -4.6020 -3.8397 -3.8397 -3.4987 -3.4987 -3.1995 -3.1995 -3.1995 -3.1995 -2.4546 -2.4546 -2.4546 -2.4546 -2.2611 -2.2611 -1.9785 -1.9785 -1.9785 -1.9785 5.1402 5.1402 6.4399 6.4399 6.4399 6.4399 7.0672 7.0672 7.4783 7.4783 7.4783 7.4783 9.3883 9.3883 k = 0.0000 0.0000 0.0000 ( 16457 PWs) bands (ev): -15.9103 -15.9103 -15.9103 -15.9103 -15.7466 -15.7466 -14.9052 -14.9052 -14.8638 -14.8638 -12.9299 -12.9299 -12.9254 -12.9254 -12.9254 -12.9254 -4.6020 -4.6020 -3.8397 -3.8397 -3.4987 -3.4987 -3.1995 -3.1995 -3.1995 -3.1995 -2.4546 -2.4546 -2.4546 -2.4546 -2.2611 -2.2611 -1.9785 -1.9785 -1.9785 -1.9785 5.1402 5.1402 6.4399 6.4399 6.4399 6.4399 7.0672 7.0672 7.4783 7.4783 7.4783 7.4783 9.3883 9.3883 k = 0.0167 0.0096 0.0068 ( 16427 PWs) bands (ev): -15.9103 -15.9103 -15.9103 -15.9103 -15.7465 -15.7465 -14.9052 -14.9052 -14.8639 -14.8639 -12.9299 -12.9299 -12.9254 -12.9254 -12.9254 -12.9254 -4.6020 -4.6020 -3.8401 -3.8401 -3.4992 -3.4992 -3.1998 -3.1998 -3.1988 -3.1988 -2.4542 -2.4542 -2.4540 -2.4540 -2.2633 -2.2633 -1.9786 -1.9786 -1.9764 -1.9764 5.1396 5.1396 6.4326 6.4326 6.4388 6.4388 7.0790 7.0790 7.4815 7.4815 7.4823 7.4823 9.3865 9.3865 k = 0.0333 0.0192 0.0136 ( 16439 PWs) bands (ev): -15.9103 -15.9103 -15.9103 -15.9103 -15.7464 -15.7464 -14.9052 -14.9052 -14.8640 -14.8640 -12.9299 -12.9299 -12.9254 -12.9254 -12.9254 -12.9254 -4.6019 -4.6019 -3.8412 -3.8412 -3.5010 -3.5010 -3.2007 -3.2007 -3.1965 -3.1965 -2.4530 -2.4530 -2.4521 -2.4521 -2.2699 -2.2699 -1.9790 -1.9790 -1.9703 -1.9703 5.1378 5.1378 6.4123 6.4123 6.4356 6.4356 7.1126 7.1126 7.4912 7.4912 7.4943 7.4943 9.3810 9.3810 k = 0.0500 0.0289 0.0204 ( 16445 PWs) bands (ev): -15.9103 -15.9103 -15.9103 -15.9103 -15.7461 -15.7461 -14.9053 -14.9053 -14.8643 -14.8643 -12.9299 -12.9299 -12.9254 -12.9254 -12.9254 -12.9254 -4.6017 -4.6017 -3.8430 -3.8430 -3.5040 -3.5040 -3.2021 -3.2021 -3.1928 -3.1928 -2.4509 -2.4509 -2.4491 -2.4491 -2.2799 -2.2799 -1.9795 -1.9795 -1.9609 -1.9609 5.1348 5.1348 6.3829 6.3829 6.4305 6.4305 7.1639 7.1639 7.5074 7.5074 7.5140 7.5140 9.3716 9.3716 k = 0.0667 0.0385 0.0272 ( 16457 PWs) bands (ev): -15.9103 -15.9103 -15.9103 -15.9103 -15.7457 -15.7457 -14.9054 -14.9054 -14.8646 -14.8646 -12.9299 -12.9299 -12.9254 -12.9254 -12.9254 -12.9254 -4.6015 -4.6015 -3.8455 -3.8455 -3.5081 -3.5081 -3.2041 -3.2041 -3.1877 -3.1877 -2.4481 -2.4481 -2.4454 -2.4454 -2.2921 -2.2921 -1.9802 -1.9802 -1.9492 -1.9492 5.1310 5.1310 6.3485 6.3485 6.4238 6.4238 7.2286 7.2286 7.5302 7.5302 7.5410 7.5410 9.3581 9.3581 k = 0.0833 0.0481 0.0340 ( 16463 PWs) bands (ev): -15.9103 -15.9103 -15.9103 -15.9103 -15.7453 -15.7453 -14.9055 -14.9055 -14.8650 -14.8650 -12.9299 -12.9299 -12.9254 -12.9254 -12.9254 -12.9254 -4.6013 -4.6013 -3.8485 -3.8485 -3.5135 -3.5135 -3.2065 -3.2065 -3.1810 -3.1810 -2.4446 -2.4446 -2.4412 -2.4412 -2.3054 -2.3054 -1.9811 -1.9811 -1.9360 -1.9360 5.1264 5.1264 6.3122 6.3122 6.4158 6.4158 7.3027 7.3027 7.5595 7.5595 7.5750 7.5750 9.3398 9.3398 k = 0.1000 0.0577 0.0408 ( 16472 PWs) bands (ev): -15.9103 -15.9103 -15.9103 -15.9103 -15.7447 -15.7447 -14.9057 -14.9057 -14.8656 -14.8656 -12.9298 -12.9298 -12.9254 -12.9254 -12.9254 -12.9254 -4.6009 -4.6009 -3.8520 -3.8520 -3.5201 -3.5201 -3.2095 -3.2095 -3.1730 -3.1730 -2.4404 -2.4404 -2.4374 -2.4374 -2.3184 -2.3184 -1.9822 -1.9822 -1.9222 -1.9222 5.1213 5.1213 6.2763 6.2763 6.4069 6.4069 7.3832 7.3832 7.5958 7.5958 7.6155 7.6155 9.3157 9.3157 k = 0.1167 0.0674 0.0476 ( 16472 PWs) bands (ev): -15.9103 -15.9103 -15.9103 -15.9103 -15.7441 -15.7441 -14.9058 -14.9058 -14.8662 -14.8662 -12.9298 -12.9298 -12.9254 -12.9254 -12.9254 -12.9254 -4.6005 -4.6005 -3.8558 -3.8558 -3.5279 -3.5279 -3.2128 -3.2128 -3.1637 -3.1637 -2.4356 -2.4356 -2.4352 -2.4352 -2.3294 -2.3294 -1.9834 -1.9834 -1.9083 -1.9083 5.1161 5.1161 6.2420 6.2420 6.3976 6.3976 7.4673 7.4673 7.6399 7.6399 7.6618 7.6618 9.2846 9.2846 k = 0.1333 0.0770 0.0544 ( 16460 PWs) bands (ev): -15.9103 -15.9103 -15.9103 -15.9103 -15.7433 -15.7433 -14.9060 -14.9060 -14.8669 -14.8669 -12.9298 -12.9298 -12.9254 -12.9254 -12.9254 -12.9254 -4.6001 -4.6001 -3.8600 -3.8600 -3.5367 -3.5367 -3.2165 -3.2165 -3.1531 -3.1531 -2.4358 -2.4358 -2.4303 -2.4303 -2.3367 -2.3367 -1.9848 -1.9848 -1.8947 -1.8947 5.1109 5.1109 6.2104 6.2104 6.3881 6.3881 7.5517 7.5517 7.6931 7.6931 7.7136 7.7136 9.2450 9.2450 k = 0.1500 0.0866 0.0612 ( 16472 PWs) bands (ev): -15.9103 -15.9103 -15.9103 -15.9103 -15.7425 -15.7425 -14.9061 -14.9061 -14.8677 -14.8677 -12.9298 -12.9298 -12.9254 -12.9254 -12.9253 -12.9253 -4.5996 -4.5996 -3.8643 -3.8643 -3.5466 -3.5466 -3.2205 -3.2205 -3.1414 -3.1414 -2.4403 -2.4403 -2.4245 -2.4245 -2.3391 -2.3391 -1.9863 -1.9863 -1.8819 -1.8819 5.1060 5.1060 6.1818 6.1818 6.3787 6.3787 7.6329 7.6329 7.7579 7.7579 7.7704 7.7704 9.1968 9.1968 k = 0.1667 0.0962 0.0680 ( 16466 PWs) bands (ev): -15.9104 -15.9104 -15.9103 -15.9103 -15.7417 -15.7417 -14.9063 -14.9063 -14.8686 -14.8686 -12.9297 -12.9297 -12.9254 -12.9254 -12.9253 -12.9253 -4.5991 -4.5991 -3.8688 -3.8688 -3.5574 -3.5574 -3.2248 -3.2248 -3.1286 -3.1286 -2.4485 -2.4485 -2.4183 -2.4183 -2.3368 -2.3368 -1.9880 -1.9880 -1.8699 -1.8699 5.1017 5.1017 6.1566 6.1566 6.3698 6.3698 7.7084 7.7084 7.8316 7.8316 7.8354 7.8354 9.1410 9.1410 k = 0.1833 0.1058 0.0748 ( 16460 PWs) bands (ev): -15.9104 -15.9104 -15.9103 -15.9103 -15.7408 -15.7408 -14.9064 -14.9064 -14.8696 -14.8696 -12.9297 -12.9297 -12.9254 -12.9254 -12.9253 -12.9253 -4.5986 -4.5986 -3.8733 -3.8733 -3.5690 -3.5690 -3.2293 -3.2293 -3.1149 -3.1149 -2.4593 -2.4593 -2.4117 -2.4117 -2.3309 -2.3309 -1.9897 -1.9897 -1.8590 -1.8590 5.0981 5.0981 6.1347 6.1347 6.3614 6.3614 7.7794 7.7794 7.8969 7.8969 7.9236 7.9236 9.0797 9.0797 k = 0.2000 0.1155 0.0816 ( 16445 PWs) bands (ev): -15.9104 -15.9104 -15.9103 -15.9103 -15.7398 -15.7398 -14.9065 -14.9065 -14.8706 -14.8706 -12.9297 -12.9297 -12.9254 -12.9254 -12.9253 -12.9253 -4.5980 -4.5980 -3.8777 -3.8777 -3.5812 -3.5812 -3.2339 -3.2339 -3.1005 -3.1005 -2.4714 -2.4714 -2.4050 -2.4050 -2.3230 -2.3230 -1.9915 -1.9915 -1.8490 -1.8490 5.0954 5.0954 6.1162 6.1162 6.3538 6.3538 7.8487 7.8487 7.9657 7.9657 8.0186 8.0186 9.0155 9.0155 k = 0.2167 0.1251 0.0885 ( 16469 PWs) bands (ev): -15.9104 -15.9104 -15.9103 -15.9103 -15.7388 -15.7388 -14.9066 -14.9066 -14.8717 -14.8717 -12.9296 -12.9296 -12.9254 -12.9254 -12.9253 -12.9253 -4.5974 -4.5974 -3.8821 -3.8821 -3.5938 -3.5938 -3.2386 -3.2386 -3.0854 -3.0854 -2.4837 -2.4837 -2.3980 -2.3980 -2.3141 -2.3141 -1.9934 -1.9934 -1.8400 -1.8400 5.0936 5.0936 6.1009 6.1009 6.3471 6.3471 7.9187 7.9187 8.0377 8.0377 8.1175 8.1175 8.9505 8.9505 k = 0.2333 0.1347 0.0953 ( 16469 PWs) bands (ev): -15.9104 -15.9104 -15.9103 -15.9103 -15.7378 -15.7378 -14.9067 -14.9067 -14.8729 -14.8729 -12.9296 -12.9296 -12.9254 -12.9254 -12.9252 -12.9252 -4.5967 -4.5967 -3.8863 -3.8863 -3.6067 -3.6067 -3.2433 -3.2433 -3.0698 -3.0698 -2.4958 -2.4958 -2.3910 -2.3910 -2.3051 -2.3051 -1.9954 -1.9954 -1.8318 -1.8318 5.0928 5.0928 6.0886 6.0886 6.3412 6.3412 7.9902 7.9902 8.1122 8.1122 8.2183 8.2183 8.8869 8.8869 k = 0.2500 0.1443 0.1021 ( 16451 PWs) bands (ev): -15.9105 -15.9105 -15.9103 -15.9103 -15.7368 -15.7368 -14.9067 -14.9067 -14.8742 -14.8742 -12.9296 -12.9296 -12.9254 -12.9254 -12.9252 -12.9252 -4.5961 -4.5961 -3.8904 -3.8904 -3.6197 -3.6197 -3.2480 -3.2480 -3.0539 -3.0539 -2.5071 -2.5071 -2.3841 -2.3841 -2.2966 -2.2966 -1.9973 -1.9973 -1.8244 -1.8244 5.0929 5.0929 6.0790 6.0790 6.3363 6.3363 8.0638 8.0638 8.1889 8.1889 8.3200 8.3200 8.8263 8.8263 k = 0.2667 0.1540 0.1089 ( 16436 PWs) bands (ev): -15.9105 -15.9105 -15.9103 -15.9103 -15.7357 -15.7357 -14.9066 -14.9066 -14.8755 -14.8755 -12.9295 -12.9295 -12.9254 -12.9254 -12.9252 -12.9252 -4.5955 -4.5955 -3.8943 -3.8943 -3.6326 -3.6326 -3.2526 -3.2526 -3.0378 -3.0378 -2.5174 -2.5174 -2.3772 -2.3772 -2.2891 -2.2891 -1.9992 -1.9992 -1.8174 -1.8174 5.0938 5.0938 6.0718 6.0718 6.3323 6.3323 8.1392 8.1392 8.2671 8.2671 8.4217 8.4217 8.7703 8.7703 k = 0.2833 0.1636 0.1157 ( 16430 PWs) bands (ev): -15.9105 -15.9105 -15.9103 -15.9103 -15.7347 -15.7347 -14.9065 -14.9065 -14.8768 -14.8768 -12.9295 -12.9295 -12.9254 -12.9254 -12.9252 -12.9252 -4.5949 -4.5949 -3.8980 -3.8980 -3.6452 -3.6452 -3.2571 -3.2571 -3.0217 -3.0217 -2.5267 -2.5267 -2.3704 -2.3704 -2.2831 -2.2831 -2.0011 -2.0011 -1.8108 -1.8108 5.0954 5.0954 6.0668 6.0668 6.3292 6.3292 8.2163 8.2163 8.3461 8.3461 8.5229 8.5229 8.7202 8.7202 k = 0.3000 0.1732 0.1225 ( 16442 PWs) bands (ev): -15.9105 -15.9105 -15.9103 -15.9103 -15.7337 -15.7337 -14.9063 -14.9063 -14.8782 -14.8782 -12.9295 -12.9295 -12.9254 -12.9254 -12.9251 -12.9251 -4.5943 -4.5943 -3.9015 -3.9015 -3.6574 -3.6574 -3.2615 -3.2615 -3.0057 -3.0057 -2.5346 -2.5346 -2.3639 -2.3639 -2.2788 -2.2788 -2.0030 -2.0030 -1.8043 -1.8043 5.0976 5.0976 6.0635 6.0635 6.3269 6.3269 8.2944 8.2944 8.4251 8.4251 8.6227 8.6227 8.6771 8.6771 k = 0.3167 0.1828 0.1293 ( 16442 PWs) bands (ev): -15.9106 -15.9106 -15.9103 -15.9103 -15.7327 -15.7327 -14.9061 -14.9061 -14.8796 -14.8796 -12.9294 -12.9294 -12.9254 -12.9254 -12.9251 -12.9251 -4.5937 -4.5937 -3.9047 -3.9047 -3.6691 -3.6691 -3.2656 -3.2656 -2.9900 -2.9900 -2.5413 -2.5413 -2.3576 -2.3576 -2.2764 -2.2764 -2.0048 -2.0048 -1.7979 -1.7979 5.1003 5.1003 6.0617 6.0617 6.3253 6.3253 8.3728 8.3728 8.5029 8.5029 8.6410 8.6410 8.7216 8.7216 k = 0.3333 0.1925 0.1361 ( 16466 PWs) bands (ev): -15.9106 -15.9106 -15.9103 -15.9103 -15.7318 -15.7318 -14.9057 -14.9057 -14.8811 -14.8811 -12.9294 -12.9294 -12.9253 -12.9253 -12.9251 -12.9251 -4.5932 -4.5932 -3.9078 -3.9078 -3.6800 -3.6800 -3.2695 -3.2695 -2.9748 -2.9748 -2.5466 -2.5466 -2.3517 -2.3517 -2.2760 -2.2760 -2.0065 -2.0065 -1.7914 -1.7914 5.1031 5.1031 6.0609 6.0609 6.3245 6.3245 8.4501 8.4501 8.5782 8.5782 8.6143 8.6143 8.8168 8.8168 k = 0.3500 0.2021 0.1429 ( 16448 PWs) bands (ev): -15.9106 -15.9106 -15.9103 -15.9103 -15.7309 -15.7309 -14.9054 -14.9054 -14.8825 -14.8825 -12.9294 -12.9294 -12.9253 -12.9253 -12.9251 -12.9251 -4.5927 -4.5927 -3.9107 -3.9107 -3.6902 -3.6902 -3.2731 -3.2731 -2.9604 -2.9604 -2.5505 -2.5505 -2.3462 -2.3462 -2.2775 -2.2775 -2.0080 -2.0080 -1.7849 -1.7849 5.1061 5.1061 6.0609 6.0609 6.3241 6.3241 8.5231 8.5231 8.5982 8.5982 8.6492 8.6492 8.9075 8.9075 k = 0.3667 0.2117 0.1497 ( 16448 PWs) bands (ev): -15.9106 -15.9106 -15.9103 -15.9103 -15.7301 -15.7301 -14.9049 -14.9049 -14.8839 -14.8839 -12.9294 -12.9294 -12.9253 -12.9253 -12.9250 -12.9250 -4.5922 -4.5922 -3.9133 -3.9133 -3.6994 -3.6994 -3.2764 -3.2764 -2.9468 -2.9468 -2.5530 -2.5530 -2.3411 -2.3411 -2.2809 -2.2809 -2.0095 -2.0095 -1.7785 -1.7785 5.1090 5.1090 6.0613 6.0613 6.3242 6.3242 8.5685 8.5685 8.6139 8.6139 8.7139 8.7139 8.9902 8.9902 k = 0.3833 0.2213 0.1565 ( 16442 PWs) bands (ev): -15.9106 -15.9106 -15.9103 -15.9103 -15.7294 -15.7294 -14.9044 -14.9044 -14.8854 -14.8854 -12.9293 -12.9293 -12.9253 -12.9253 -12.9250 -12.9250 -4.5918 -4.5918 -3.9157 -3.9157 -3.7077 -3.7077 -3.2794 -3.2794 -2.9344 -2.9344 -2.5542 -2.5542 -2.3365 -2.3365 -2.2857 -2.2857 -2.0108 -2.0108 -1.7722 -1.7722 5.1118 5.1118 6.0620 6.0620 6.3246 6.3246 8.5732 8.5732 8.6716 8.6716 8.7703 8.7703 9.0605 9.0605 k = 0.4000 0.2309 0.1633 ( 16448 PWs) bands (ev): -15.9106 -15.9106 -15.9103 -15.9103 -15.7287 -15.7287 -14.9038 -14.9038 -14.8867 -14.8867 -12.9293 -12.9293 -12.9253 -12.9253 -12.9250 -12.9250 -4.5914 -4.5914 -3.9179 -3.9179 -3.7149 -3.7149 -3.2820 -3.2820 -2.9232 -2.9232 -2.5543 -2.5543 -2.3325 -2.3325 -2.2915 -2.2915 -2.0120 -2.0120 -1.7662 -1.7662 5.1143 5.1143 6.0628 6.0628 6.3253 6.3253 8.5784 8.5784 8.7263 8.7263 8.8166 8.8166 9.1177 9.1177 k = 0.4167 0.2406 0.1701 ( 16457 PWs) bands (ev): -15.9106 -15.9106 -15.9103 -15.9103 -15.7281 -15.7281 -14.9032 -14.9032 -14.8880 -14.8880 -12.9293 -12.9293 -12.9253 -12.9253 -12.9250 -12.9250 -4.5911 -4.5911 -3.9197 -3.9197 -3.7210 -3.7210 -3.2843 -3.2843 -2.9135 -2.9135 -2.5534 -2.5534 -2.3290 -2.3290 -2.2980 -2.2980 -2.0130 -2.0130 -1.7607 -1.7607 5.1165 5.1165 6.0635 6.0635 6.3260 6.3260 8.5884 8.5884 8.7703 8.7703 8.8522 8.8522 9.1696 9.1696 k = 0.4333 0.2502 0.1769 ( 16466 PWs) bands (ev): -15.9107 -15.9107 -15.9103 -15.9103 -15.7277 -15.7277 -14.9026 -14.9026 -14.8892 -14.8892 -12.9293 -12.9293 -12.9253 -12.9253 -12.9250 -12.9250 -4.5909 -4.5909 -3.9213 -3.9213 -3.7260 -3.7260 -3.2861 -3.2861 -2.9054 -2.9054 -2.5519 -2.5519 -2.3261 -2.3261 -2.3045 -2.3045 -2.0139 -2.0139 -1.7559 -1.7559 5.1183 5.1183 6.0641 6.0641 6.3268 6.3268 8.6020 8.6020 8.8024 8.8024 8.8780 8.8780 9.2233 9.2233 k = 0.4500 0.2598 0.1837 ( 16490 PWs) bands (ev): -15.9107 -15.9107 -15.9103 -15.9103 -15.7273 -15.7273 -14.9020 -14.9020 -14.8903 -14.8903 -12.9293 -12.9293 -12.9253 -12.9253 -12.9250 -12.9250 -4.5907 -4.5907 -3.9226 -3.9226 -3.7300 -3.7300 -3.2876 -3.2876 -2.8989 -2.8989 -2.5501 -2.5501 -2.3238 -2.3238 -2.3105 -2.3105 -2.0146 -2.0146 -1.7520 -1.7520 5.1198 5.1198 6.0646 6.0646 6.3275 6.3275 8.6170 8.6170 8.8241 8.8241 8.8955 8.8955 9.2776 9.2776 k = 0.4667 0.2694 0.1905 ( 16477 PWs) bands (ev): -15.9107 -15.9107 -15.9103 -15.9103 -15.7270 -15.7270 -14.9014 -14.9014 -14.8911 -14.8911 -12.9293 -12.9293 -12.9253 -12.9253 -12.9250 -12.9250 -4.5905 -4.5905 -3.9235 -3.9235 -3.7327 -3.7327 -3.2887 -3.2887 -2.8943 -2.8943 -2.5484 -2.5484 -2.3222 -2.3222 -2.3153 -2.3153 -2.0150 -2.0150 -1.7491 -1.7491 5.1208 5.1208 6.0649 6.0649 6.3280 6.3280 8.6307 8.6307 8.8377 8.8377 8.9065 8.9065 9.3198 9.3198 k = 0.4833 0.2791 0.1973 ( 16492 PWs) bands (ev): -15.9107 -15.9107 -15.9103 -15.9103 -15.7268 -15.7268 -14.9011 -14.9011 -14.8917 -14.8917 -12.9293 -12.9293 -12.9253 -12.9253 -12.9250 -12.9250 -4.5904 -4.5904 -3.9241 -3.9241 -3.7344 -3.7344 -3.2893 -3.2893 -2.8915 -2.8915 -2.5472 -2.5472 -2.3212 -2.3212 -2.3184 -2.3184 -2.0153 -2.0153 -1.7473 -1.7473 5.1214 5.1214 6.0651 6.0651 6.3283 6.3283 8.6404 8.6404 8.8451 8.8451 8.9125 8.9125 9.3305 9.3305 k = 0.5000 0.2887 0.2041 ( 16522 PWs) bands (ev): -15.9107 -15.9107 -15.9103 -15.9103 -15.7268 -15.7268 -14.9009 -14.9009 -14.8919 -14.8919 -12.9293 -12.9293 -12.9253 -12.9253 -12.9249 -12.9249 -4.5904 -4.5904 -3.9243 -3.9243 -3.7350 -3.7350 -3.2895 -3.2895 -2.8906 -2.8906 -2.5468 -2.5468 -2.3209 -2.3209 -2.3195 -2.3195 -2.0154 -2.0154 -1.7467 -1.7467 5.1217 5.1217 6.0652 6.0652 6.3285 6.3285 8.6439 8.6439 8.8474 8.8474 8.9144 8.9144 9.3302 9.3302 k = 0.5000 0.2887 0.2041 ( 16522 PWs) bands (ev): -15.9107 -15.9107 -15.9103 -15.9103 -15.7268 -15.7268 -14.9009 -14.9009 -14.8919 -14.8919 -12.9293 -12.9293 -12.9253 -12.9253 -12.9249 -12.9249 -4.5904 -4.5904 -3.9243 -3.9243 -3.7350 -3.7350 -3.2895 -3.2895 -2.8906 -2.8906 -2.5468 -2.5468 -2.3209 -2.3209 -2.3195 -2.3195 -2.0154 -2.0154 -1.7467 -1.7467 5.1217 5.1217 6.0652 6.0652 6.3285 6.3285 8.6439 8.6439 8.8474 8.8474 8.9144 8.9144 9.3302 9.3302 k = 0.5060 0.2715 0.2138 ( 16490 PWs) bands (ev): -15.9107 -15.9107 -15.9103 -15.9103 -15.7268 -15.7268 -14.9009 -14.9009 -14.8919 -14.8919 -12.9293 -12.9293 -12.9253 -12.9253 -12.9249 -12.9249 -4.5904 -4.5904 -3.9245 -3.9245 -3.7356 -3.7356 -3.2886 -3.2886 -2.8910 -2.8910 -2.5475 -2.5475 -2.3198 -2.3198 -2.3192 -2.3192 -2.0156 -2.0156 -1.7467 -1.7467 5.1223 5.1223 6.0663 6.0663 6.3291 6.3291 8.6413 8.6413 8.8412 8.8412 8.9070 8.9070 9.3389 9.3389 k = 0.5119 0.2543 0.2236 ( 16485 PWs) bands (ev): -15.9107 -15.9107 -15.9103 -15.9103 -15.7267 -15.7267 -14.9009 -14.9009 -14.8921 -14.8921 -12.9293 -12.9293 -12.9253 -12.9253 -12.9250 -12.9250 -4.5903 -4.5903 -3.9252 -3.9252 -3.7374 -3.7374 -3.2858 -3.2858 -2.8923 -2.8923 -2.5496 -2.5496 -2.3199 -2.3199 -2.3150 -2.3150 -2.0160 -2.0160 -1.7468 -1.7468 5.1243 5.1243 6.0697 6.0697 6.3311 6.3311 8.6335 8.6335 8.8209 8.8209 8.8912 8.8912 9.3559 9.3559 k = 0.5179 0.2371 0.2333 ( 16477 PWs) bands (ev): -15.9107 -15.9107 -15.9103 -15.9103 -15.7265 -15.7265 -14.9009 -14.9009 -14.8922 -14.8922 -12.9293 -12.9293 -12.9253 -12.9253 -12.9250 -12.9250 -4.5902 -4.5902 -3.9264 -3.9264 -3.7402 -3.7402 -3.2814 -3.2814 -2.8944 -2.8944 -2.5529 -2.5529 -2.3203 -2.3203 -2.3082 -2.3082 -2.0168 -2.0168 -1.7469 -1.7469 5.1276 5.1276 6.0753 6.0753 6.3344 6.3344 8.6200 8.6200 8.7864 8.7864 8.8758 8.8758 9.3656 9.3656 k = 0.5238 0.2199 0.2430 ( 16470 PWs) bands (ev): -15.9107 -15.9107 -15.9103 -15.9103 -15.7264 -15.7264 -14.9009 -14.9009 -14.8925 -14.8925 -12.9293 -12.9293 -12.9253 -12.9253 -12.9250 -12.9250 -4.5900 -4.5900 -3.9280 -3.9280 -3.7440 -3.7440 -3.2754 -3.2754 -2.8972 -2.8972 -2.5571 -2.5571 -2.3208 -2.3208 -2.2992 -2.2992 -2.0179 -2.0179 -1.7470 -1.7470 5.1320 5.1320 6.0830 6.0830 6.3389 6.3389 8.6004 8.6004 8.7443 8.7443 8.8621 8.8621 9.3635 9.3635 k = 0.5298 0.2028 0.2527 ( 16474 PWs) bands (ev): -15.9107 -15.9107 -15.9103 -15.9103 -15.7261 -15.7261 -14.9009 -14.9009 -14.8927 -14.8927 -12.9292 -12.9292 -12.9253 -12.9253 -12.9250 -12.9250 -4.5898 -4.5898 -3.9301 -3.9301 -3.7484 -3.7484 -3.2681 -3.2681 -2.9007 -2.9007 -2.5619 -2.5619 -2.3215 -2.3215 -2.2884 -2.2884 -2.0193 -2.0193 -1.7470 -1.7470 5.1375 5.1375 6.0927 6.0927 6.3445 6.3445 8.5743 8.5743 8.7011 8.7011 8.8487 8.8487 9.3453 9.3453 k = 0.5357 0.1856 0.2624 ( 16467 PWs) bands (ev): -15.9107 -15.9107 -15.9103 -15.9103 -15.7258 -15.7258 -14.9008 -14.9008 -14.8931 -14.8931 -12.9292 -12.9292 -12.9253 -12.9253 -12.9250 -12.9250 -4.5896 -4.5896 -3.9327 -3.9327 -3.7534 -3.7534 -3.2597 -3.2597 -2.9047 -2.9047 -2.5671 -2.5671 -2.3223 -2.3223 -2.2763 -2.2763 -2.0211 -2.0211 -1.7468 -1.7468 5.1440 5.1440 6.1042 6.1042 6.3511 6.3511 8.5424 8.5424 8.6598 8.6598 8.8354 8.8354 9.3021 9.3021 k = 0.5417 0.1684 0.2722 ( 16468 PWs) bands (ev): -15.9107 -15.9107 -15.9103 -15.9103 -15.7255 -15.7255 -14.9008 -14.9008 -14.8935 -14.8935 -12.9292 -12.9292 -12.9253 -12.9253 -12.9250 -12.9250 -4.5893 -4.5893 -3.9358 -3.9358 -3.7587 -3.7587 -3.2504 -3.2504 -2.9092 -2.9092 -2.5724 -2.5724 -2.3232 -2.3232 -2.2632 -2.2632 -2.0232 -2.0232 -1.7464 -1.7464 5.1512 5.1512 6.1174 6.1174 6.3587 6.3587 8.5065 8.5065 8.6202 8.6202 8.8220 8.8220 9.2433 9.2433 k = 0.5476 0.1512 0.2819 ( 16467 PWs) bands (ev): -15.9107 -15.9107 -15.9103 -15.9103 -15.7252 -15.7252 -14.9008 -14.9008 -14.8939 -14.8939 -12.9292 -12.9292 -12.9253 -12.9253 -12.9250 -12.9250 -4.5890 -4.5890 -3.9392 -3.9392 -3.7641 -3.7641 -3.2406 -3.2406 -2.9139 -2.9139 -2.5777 -2.5777 -2.3242 -2.3242 -2.2496 -2.2496 -2.0257 -2.0257 -1.7458 -1.7458 5.1591 5.1591 6.1318 6.1318 6.3670 6.3670 8.4692 8.4692 8.5807 8.5807 8.8089 8.8089 9.1827 9.1827 k = 0.5536 0.1340 0.2916 ( 16466 PWs) bands (ev): -15.9107 -15.9107 -15.9103 -15.9103 -15.7248 -15.7248 -14.9008 -14.9008 -14.8944 -14.8944 -12.9292 -12.9292 -12.9253 -12.9253 -12.9250 -12.9250 -4.5887 -4.5887 -3.9431 -3.9431 -3.7694 -3.7694 -3.2305 -3.2305 -2.9187 -2.9187 -2.5829 -2.5829 -2.3252 -2.3252 -2.2358 -2.2358 -2.0286 -2.0286 -1.7448 -1.7448 5.1674 5.1674 6.1473 6.1473 6.3761 6.3761 8.4324 8.4324 8.5395 8.5395 8.7965 8.7965 9.1266 9.1266 k = 0.5595 0.1168 0.3013 ( 16460 PWs) bands (ev): -15.9107 -15.9107 -15.9104 -15.9104 -15.7244 -15.7244 -14.9008 -14.9008 -14.8948 -14.8948 -12.9292 -12.9292 -12.9252 -12.9252 -12.9250 -12.9250 -4.5884 -4.5884 -3.9472 -3.9472 -3.7744 -3.7744 -3.2204 -3.2204 -2.9235 -2.9235 -2.5879 -2.5879 -2.3262 -2.3262 -2.2219 -2.2219 -2.0318 -2.0318 -1.7435 -1.7435 5.1761 5.1761 6.1636 6.1636 6.3859 6.3859 8.3975 8.3975 8.4955 8.4955 8.7850 8.7850 9.0783 9.0783 k = 0.5655 0.0997 0.3110 ( 16470 PWs) bands (ev): -15.9107 -15.9107 -15.9104 -15.9104 -15.7240 -15.7240 -14.9008 -14.9008 -14.8952 -14.8952 -12.9291 -12.9291 -12.9252 -12.9252 -12.9250 -12.9250 -4.5881 -4.5881 -3.9517 -3.9517 -3.7791 -3.7791 -3.2105 -3.2105 -2.9281 -2.9281 -2.5927 -2.5927 -2.3270 -2.3270 -2.2083 -2.2083 -2.0353 -2.0353 -1.7418 -1.7418 5.1848 5.1848 6.1802 6.1802 6.3964 6.3964 8.3646 8.3646 8.4486 8.4486 8.7747 8.7747 9.0396 9.0396 k = 0.5714 0.0825 0.3208 ( 16464 PWs) bands (ev): -15.9107 -15.9107 -15.9104 -15.9104 -15.7235 -15.7235 -14.9010 -14.9010 -14.8956 -14.8956 -12.9291 -12.9291 -12.9252 -12.9252 -12.9250 -12.9250 -4.5879 -4.5879 -3.9563 -3.9563 -3.7834 -3.7834 -3.2011 -3.2011 -2.9323 -2.9323 -2.5973 -2.5973 -2.3278 -2.3278 -2.1951 -2.1951 -2.0391 -2.0391 -1.7399 -1.7399 5.1934 5.1934 6.1968 6.1968 6.4077 6.4077 8.3331 8.3331 8.3998 8.3998 8.7657 8.7657 9.0114 9.0114 k = 0.5774 0.0653 0.3305 ( 16458 PWs) bands (ev): -15.9107 -15.9107 -15.9104 -15.9104 -15.7231 -15.7231 -14.9012 -14.9012 -14.8959 -14.8959 -12.9291 -12.9291 -12.9252 -12.9252 -12.9250 -12.9250 -4.5876 -4.5876 -3.9610 -3.9610 -3.7873 -3.7873 -3.1924 -3.1924 -2.9359 -2.9359 -2.6018 -2.6018 -2.3283 -2.3283 -2.1826 -2.1826 -2.0430 -2.0430 -1.7377 -1.7377 5.2018 5.2018 6.2129 6.2129 6.4200 6.4200 8.3010 8.3010 8.3517 8.3517 8.7583 8.7583 8.9941 8.9941 k = 0.5833 0.0481 0.3402 ( 16469 PWs) bands (ev): -15.9107 -15.9107 -15.9104 -15.9104 -15.7227 -15.7227 -14.9015 -14.9015 -14.8961 -14.8961 -12.9291 -12.9291 -12.9252 -12.9252 -12.9250 -12.9250 -4.5873 -4.5873 -3.9657 -3.9657 -3.7907 -3.7907 -3.1847 -3.1847 -2.9389 -2.9389 -2.6061 -2.6061 -2.3285 -2.3285 -2.1707 -2.1707 -2.0471 -2.0471 -1.7354 -1.7354 5.2098 5.2098 6.2282 6.2282 6.4332 6.4332 8.2639 8.2639 8.3095 8.3095 8.7523 8.7523 8.9874 8.9874 k = 0.5893 0.0309 0.3499 ( 16458 PWs) bands (ev): -15.9107 -15.9107 -15.9104 -15.9104 -15.7223 -15.7223 -14.9019 -14.9019 -14.8961 -14.8961 -12.9291 -12.9291 -12.9252 -12.9252 -12.9249 -12.9249 -4.5871 -4.5871 -3.9703 -3.9703 -3.7935 -3.7935 -3.1781 -3.1781 -2.9410 -2.9410 -2.6103 -2.6103 -2.3283 -2.3283 -2.1596 -2.1596 -2.0512 -2.0512 -1.7330 -1.7330 5.2172 5.2172 6.2422 6.2422 6.4476 6.4476 8.2198 8.2198 8.2761 8.2761 8.7476 8.7476 8.9906 8.9906 k = 0.5952 0.0137 0.3596 ( 16448 PWs) bands (ev): -15.9107 -15.9107 -15.9104 -15.9104 -15.7219 -15.7219 -14.9024 -14.9024 -14.8960 -14.8960 -12.9291 -12.9291 -12.9252 -12.9252 -12.9249 -12.9249 -4.5868 -4.5868 -3.9746 -3.9746 -3.7959 -3.7959 -3.1728 -3.1728 -2.9423 -2.9423 -2.6144 -2.6144 -2.3276 -2.3276 -2.1494 -2.1494 -2.0553 -2.0553 -1.7308 -1.7308 5.2238 5.2238 6.2547 6.2547 6.4631 6.4631 8.1730 8.1730 8.2482 8.2482 8.7442 8.7442 9.0024 9.0024 k = 0.6012-0.0034 0.3694 ( 16447 PWs) bands (ev): -15.9107 -15.9107 -15.9105 -15.9105 -15.7216 -15.7216 -14.9030 -14.9030 -14.8958 -14.8958 -12.9290 -12.9290 -12.9252 -12.9252 -12.9249 -12.9249 -4.5866 -4.5866 -3.9786 -3.9786 -3.7978 -3.7978 -3.1688 -3.1688 -2.9428 -2.9428 -2.6185 -2.6185 -2.3263 -2.3263 -2.1401 -2.1401 -2.0593 -2.0593 -1.7287 -1.7287 5.2296 5.2296 6.2654 6.2654 6.4798 6.4798 8.1278 8.1278 8.2223 8.2223 8.7417 8.7417 9.0211 9.0211 k = 0.6071-0.0206 0.3791 ( 16444 PWs) bands (ev): -15.9107 -15.9107 -15.9105 -15.9105 -15.7213 -15.7213 -14.9036 -14.9036 -14.8955 -14.8955 -12.9290 -12.9290 -12.9252 -12.9252 -12.9249 -12.9249 -4.5865 -4.5865 -3.9823 -3.9823 -3.7992 -3.7992 -3.1661 -3.1661 -2.9425 -2.9425 -2.6226 -2.6226 -2.3244 -2.3244 -2.1319 -2.1319 -2.0631 -2.0631 -1.7269 -1.7269 5.2344 5.2344 6.2742 6.2742 6.4975 6.4975 8.0865 8.0865 8.1970 8.1970 8.7398 8.7398 9.0447 9.0447 k = 0.6131-0.0378 0.3888 ( 16433 PWs) bands (ev): -15.9107 -15.9107 -15.9105 -15.9105 -15.7210 -15.7210 -14.9043 -14.9043 -14.8952 -14.8952 -12.9290 -12.9290 -12.9252 -12.9252 -12.9249 -12.9249 -4.5863 -4.5863 -3.9855 -3.9855 -3.8001 -3.8001 -3.1647 -3.1647 -2.9416 -2.9416 -2.6267 -2.6267 -2.3219 -2.3219 -2.1247 -2.1247 -2.0665 -2.0665 -1.7255 -1.7255 5.2380 5.2380 6.2810 6.2810 6.5160 6.5160 8.0506 8.0506 8.1719 8.1719 8.7382 8.7382 9.0700 9.0700 k = 0.6190-0.0550 0.3985 ( 16426 PWs) bands (ev): -15.9107 -15.9107 -15.9105 -15.9105 -15.7208 -15.7208 -14.9049 -14.9049 -14.8947 -14.8947 -12.9290 -12.9290 -12.9252 -12.9252 -12.9249 -12.9249 -4.5862 -4.5862 -3.9881 -3.9881 -3.8005 -3.8005 -3.1644 -3.1644 -2.9402 -2.9402 -2.6309 -2.6309 -2.3188 -2.3188 -2.1189 -2.1189 -2.0694 -2.0694 -1.7247 -1.7247 5.2404 5.2404 6.2859 6.2859 6.5351 6.5351 8.0207 8.0207 8.1470 8.1470 8.7362 8.7362 9.0931 9.0931 k = 0.6250-0.0722 0.4082 ( 16452 PWs) bands (ev): -15.9107 -15.9107 -15.9105 -15.9105 -15.7207 -15.7207 -14.9056 -14.9056 -14.8942 -14.8942 -12.9290 -12.9290 -12.9252 -12.9252 -12.9249 -12.9249 -4.5861 -4.5861 -3.9903 -3.9903 -3.8003 -3.8003 -3.1651 -3.1651 -2.9386 -2.9386 -2.6350 -2.6350 -2.3151 -2.3151 -2.1146 -2.1146 -2.0714 -2.0714 -1.7244 -1.7244 5.2412 5.2412 6.2888 6.2888 6.5544 6.5544 7.9974 7.9974 8.1228 8.1228 8.7332 8.7332 9.1080 9.1080 k = 0.6250-0.0722 0.4082 ( 16452 PWs) bands (ev): -15.9107 -15.9107 -15.9105 -15.9105 -15.7207 -15.7207 -14.9056 -14.9056 -14.8942 -14.8942 -12.9290 -12.9290 -12.9252 -12.9252 -12.9249 -12.9249 -4.5861 -4.5861 -3.9903 -3.9903 -3.8003 -3.8003 -3.1651 -3.1651 -2.9386 -2.9386 -2.6350 -2.6350 -2.3151 -2.3151 -2.1146 -2.1146 -2.0714 -2.0714 -1.7244 -1.7244 5.2412 5.2412 6.2888 6.2888 6.5544 6.5544 7.9974 7.9974 8.1228 8.1228 8.7332 8.7332 9.1080 9.1080 k = 0.6146-0.0662 0.4253 ( 16423 PWs) bands (ev): -15.9107 -15.9107 -15.9105 -15.9105 -15.7207 -15.7207 -14.9056 -14.9056 -14.8942 -14.8942 -12.9290 -12.9290 -12.9252 -12.9252 -12.9249 -12.9249 -4.5861 -4.5861 -3.9903 -3.9903 -3.8004 -3.8004 -3.1647 -3.1647 -2.9390 -2.9390 -2.6346 -2.6346 -2.3155 -2.3155 -2.1147 -2.1147 -2.0714 -2.0714 -1.7240 -1.7240 5.2413 5.2413 6.2885 6.2885 6.5540 6.5540 8.0007 8.0007 8.1246 8.1246 8.7320 8.7320 9.1031 9.1031 k = 0.6042-0.0601 0.4423 ( 16436 PWs) bands (ev): -15.9107 -15.9107 -15.9105 -15.9105 -15.7207 -15.7207 -14.9055 -14.9055 -14.8944 -14.8944 -12.9290 -12.9290 -12.9252 -12.9252 -12.9249 -12.9249 -4.5861 -4.5861 -3.9904 -3.9904 -3.8008 -3.8008 -3.1634 -3.1634 -2.9400 -2.9400 -2.6336 -2.6336 -2.3167 -2.3167 -2.1152 -2.1152 -2.0716 -2.0716 -1.7228 -1.7228 5.2416 5.2416 6.2876 6.2876 6.5527 6.5527 8.0104 8.0104 8.1300 8.1300 8.7282 8.7282 9.0893 9.0893 k = 0.5938-0.0541 0.4593 ( 16446 PWs) bands (ev): -15.9107 -15.9107 -15.9105 -15.9105 -15.7206 -15.7206 -14.9053 -14.9053 -14.8946 -14.8946 -12.9290 -12.9290 -12.9252 -12.9252 -12.9249 -12.9249 -4.5862 -4.5862 -3.9905 -3.9905 -3.8013 -3.8013 -3.1613 -3.1613 -2.9416 -2.9416 -2.6320 -2.6320 -2.3187 -2.3187 -2.1160 -2.1160 -2.0718 -2.0718 -1.7209 -1.7209 5.2421 5.2421 6.2861 6.2861 6.5507 6.5507 8.0253 8.0253 8.1397 8.1397 8.7212 8.7212 9.0650 9.0650 k = 0.5833-0.0481 0.4763 ( 16443 PWs) bands (ev): -15.9107 -15.9107 -15.9105 -15.9105 -15.7206 -15.7206 -14.9050 -14.9050 -14.8950 -14.8950 -12.9290 -12.9290 -12.9252 -12.9252 -12.9249 -12.9249 -4.5863 -4.5863 -3.9907 -3.9907 -3.8021 -3.8021 -3.1586 -3.1586 -2.9438 -2.9438 -2.6298 -2.6298 -2.3214 -2.3214 -2.1170 -2.1170 -2.0721 -2.0721 -1.7184 -1.7184 5.2428 5.2428 6.2843 6.2843 6.5480 6.5480 8.0437 8.0437 8.1545 8.1545 8.7104 8.7104 9.0263 9.0263 k = 0.5729-0.0421 0.4933 ( 16443 PWs) bands (ev): -15.9107 -15.9107 -15.9105 -15.9105 -15.7205 -15.7205 -14.9046 -14.9046 -14.8954 -14.8954 -12.9290 -12.9290 -12.9252 -12.9252 -12.9249 -12.9249 -4.5864 -4.5864 -3.9910 -3.9910 -3.8030 -3.8030 -3.1553 -3.1553 -2.9463 -2.9463 -2.6272 -2.6272 -2.3246 -2.3246 -2.1180 -2.1180 -2.0724 -2.0724 -1.7156 -1.7156 5.2436 5.2436 6.2822 6.2822 6.5449 6.5449 8.0630 8.0630 8.1759 8.1759 8.6953 8.6953 8.9785 8.9785 k = 0.5625-0.0361 0.5103 ( 16455 PWs) bands (ev): -15.9107 -15.9107 -15.9105 -15.9105 -15.7204 -15.7204 -14.9042 -14.9042 -14.8959 -14.8959 -12.9290 -12.9290 -12.9252 -12.9252 -12.9249 -12.9249 -4.5865 -4.5865 -3.9913 -3.9913 -3.8039 -3.8039 -3.1518 -3.1518 -2.9490 -2.9490 -2.6244 -2.6244 -2.3283 -2.3283 -2.1190 -2.1190 -2.0728 -2.0728 -1.7126 -1.7126 5.2446 5.2446 6.2801 6.2801 6.5416 6.5416 8.0810 8.0810 8.2045 8.2045 8.6759 8.6759 8.9292 8.9292 k = 0.5521-0.0301 0.5273 ( 16441 PWs) bands (ev): -15.9107 -15.9107 -15.9105 -15.9105 -15.7204 -15.7204 -14.9037 -14.9037 -14.8965 -14.8965 -12.9290 -12.9290 -12.9252 -12.9252 -12.9249 -12.9249 -4.5866 -4.5866 -3.9916 -3.9916 -3.8049 -3.8049 -3.1481 -3.1481 -2.9518 -2.9518 -2.6215 -2.6215 -2.3321 -2.3321 -2.1198 -2.1198 -2.0731 -2.0731 -1.7096 -1.7096 5.2456 5.2456 6.2782 6.2782 6.5382 6.5382 8.0965 8.0965 8.2396 8.2396 8.6529 8.6529 8.8823 8.8823 k = 0.5417-0.0241 0.5443 ( 16435 PWs) bands (ev): -15.9107 -15.9107 -15.9105 -15.9105 -15.7203 -15.7203 -14.9032 -14.9032 -14.8971 -14.8971 -12.9290 -12.9290 -12.9252 -12.9252 -12.9249 -12.9249 -4.5866 -4.5866 -3.9919 -3.9919 -3.8059 -3.8059 -3.1447 -3.1447 -2.9543 -2.9543 -2.6188 -2.6188 -2.3358 -2.3358 -2.1205 -2.1205 -2.0735 -2.0735 -1.7068 -1.7068 5.2467 5.2467 6.2766 6.2766 6.5349 6.5349 8.1091 8.1091 8.2791 8.2791 8.6274 8.6274 8.8402 8.8402 k = 0.5312-0.0180 0.5613 ( 16429 PWs) bands (ev): -15.9107 -15.9107 -15.9105 -15.9105 -15.7202 -15.7202 -14.9025 -14.9025 -14.8978 -14.8978 -12.9290 -12.9290 -12.9252 -12.9252 -12.9249 -12.9249 -4.5867 -4.5867 -3.9922 -3.9922 -3.8067 -3.8067 -3.1416 -3.1416 -2.9565 -2.9565 -2.6163 -2.6163 -2.3391 -2.3391 -2.1210 -2.1210 -2.0738 -2.0738 -1.7045 -1.7045 5.2478 5.2478 6.2755 6.2755 6.5320 6.5320 8.1190 8.1190 8.3198 8.3198 8.6008 8.6008 8.8051 8.8051 k = 0.5208-0.0120 0.5784 ( 16429 PWs) bands (ev): -15.9107 -15.9107 -15.9105 -15.9105 -15.7202 -15.7202 -14.9018 -14.9018 -14.8986 -14.8986 -12.9290 -12.9290 -12.9252 -12.9252 -12.9249 -12.9249 -4.5868 -4.5868 -3.9924 -3.9924 -3.8074 -3.8074 -3.1392 -3.1392 -2.9582 -2.9582 -2.6144 -2.6144 -2.3419 -2.3419 -2.1212 -2.1212 -2.0741 -2.0741 -1.7027 -1.7027 5.2487 5.2487 6.2748 6.2748 6.5296 6.5296 8.1260 8.1260 8.3576 8.3576 8.5753 8.5753 8.7787 8.7787 k = 0.5104-0.0060 0.5954 ( 16441 PWs) bands (ev): -15.9107 -15.9107 -15.9105 -15.9105 -15.7201 -15.7201 -14.9011 -14.9011 -14.8993 -14.8993 -12.9290 -12.9290 -12.9251 -12.9251 -12.9249 -12.9249 -4.5868 -4.5868 -3.9926 -3.9926 -3.8079 -3.8079 -3.1377 -3.1377 -2.9592 -2.9592 -2.6131 -2.6131 -2.3436 -2.3436 -2.1213 -2.1213 -2.0743 -2.0743 -1.7016 -1.7016 5.2494 5.2494 6.2745 6.2745 6.5279 6.5279 8.1300 8.1300 8.3864 8.3864 8.5549 8.5549 8.7627 8.7627 k = 0.5000 0.0000 0.6124 ( 16416 PWs) bands (ev): -15.9107 -15.9107 -15.9106 -15.9106 -15.7201 -15.7201 -14.9005 -14.9005 -14.8999 -14.8999 -12.9290 -12.9290 -12.9251 -12.9251 -12.9249 -12.9249 -4.5868 -4.5868 -3.9926 -3.9926 -3.8080 -3.8080 -3.1372 -3.1372 -2.9596 -2.9596 -2.6127 -2.6127 -2.3443 -2.3443 -2.1213 -2.1213 -2.0744 -2.0744 -1.7012 -1.7012 5.2497 5.2497 6.2744 6.2744 6.5273 6.5273 8.1313 8.1313 8.3976 8.3976 8.5467 8.5467 8.7575 8.7575 k = 0.5000 0.0000 0.6124 ( 16416 PWs) bands (ev): -15.9107 -15.9107 -15.9106 -15.9106 -15.7201 -15.7201 -14.9005 -14.9005 -14.8999 -14.8999 -12.9290 -12.9290 -12.9251 -12.9251 -12.9249 -12.9249 -4.5868 -4.5868 -3.9926 -3.9926 -3.8080 -3.8080 -3.1372 -3.1372 -2.9596 -2.9596 -2.6127 -2.6127 -2.3443 -2.3443 -2.1213 -2.1213 -2.0744 -2.0744 -1.7012 -1.7012 5.2497 5.2497 6.2744 6.2744 6.5273 6.5273 8.1313 8.1313 8.3976 8.3976 8.5467 8.5467 8.7575 8.7575 k = 0.5000 0.0120 0.5954 ( 16444 PWs) bands (ev): -15.9107 -15.9107 -15.9105 -15.9105 -15.7201 -15.7201 -14.9005 -14.9005 -14.8999 -14.8999 -12.9290 -12.9290 -12.9251 -12.9251 -12.9249 -12.9249 -4.5868 -4.5868 -3.9923 -3.9923 -3.8079 -3.8079 -3.1375 -3.1375 -2.9595 -2.9595 -2.6126 -2.6126 -2.3441 -2.3441 -2.1217 -2.1217 -2.0741 -2.0741 -1.7016 -1.7016 5.2493 5.2493 6.2741 6.2741 6.5260 6.5260 8.1328 8.1328 8.3979 8.3979 8.5459 8.5459 8.7616 8.7616 k = 0.5000 0.0241 0.5784 ( 16436 PWs) bands (ev): -15.9107 -15.9107 -15.9105 -15.9105 -15.7202 -15.7202 -14.9005 -14.9005 -14.8999 -14.8999 -12.9290 -12.9290 -12.9251 -12.9251 -12.9249 -12.9249 -4.5868 -4.5868 -3.9914 -3.9914 -3.8074 -3.8074 -3.1387 -3.1387 -2.9592 -2.9592 -2.6124 -2.6124 -2.3437 -2.3437 -2.1229 -2.1229 -2.0733 -2.0733 -1.7028 -1.7028 5.2481 5.2481 6.2731 6.2731 6.5221 6.5221 8.1376 8.1376 8.3986 8.3986 8.5444 8.5444 8.7735 8.7735 k = 0.5000 0.0361 0.5613 ( 16430 PWs) bands (ev): -15.9107 -15.9107 -15.9105 -15.9105 -15.7204 -15.7204 -14.9004 -14.9004 -14.8997 -14.8997 -12.9290 -12.9290 -12.9251 -12.9251 -12.9249 -12.9249 -4.5868 -4.5868 -3.9900 -3.9900 -3.8067 -3.8067 -3.1406 -3.1406 -2.9586 -2.9586 -2.6120 -2.6120 -2.3431 -2.3431 -2.1251 -2.1251 -2.0720 -2.0720 -1.7048 -1.7048 5.2461 5.2461 6.2713 6.2713 6.5158 6.5158 8.1455 8.1455 8.3989 8.3989 8.5446 8.5446 8.7917 8.7917 k = 0.5000 0.0481 0.5443 ( 16442 PWs) bands (ev): -15.9107 -15.9107 -15.9105 -15.9105 -15.7206 -15.7206 -14.9004 -14.9004 -14.8995 -14.8995 -12.9290 -12.9290 -12.9252 -12.9252 -12.9249 -12.9249 -4.5869 -4.5869 -3.9879 -3.9879 -3.8057 -3.8057 -3.1434 -3.1434 -2.9578 -2.9578 -2.6114 -2.6114 -2.3421 -2.3421 -2.1283 -2.1283 -2.0700 -2.0700 -1.7075 -1.7075 5.2433 5.2433 6.2687 6.2687 6.5073 6.5073 8.1566 8.1566 8.3979 8.3979 8.5493 8.5493 8.8147 8.8147 k = 0.5000 0.0601 0.5273 ( 16430 PWs) bands (ev): -15.9107 -15.9107 -15.9105 -15.9105 -15.7208 -15.7208 -14.9004 -14.9004 -14.8993 -14.8993 -12.9290 -12.9290 -12.9252 -12.9252 -12.9249 -12.9249 -4.5869 -4.5869 -3.9853 -3.9853 -3.8043 -3.8043 -3.1471 -3.1471 -2.9566 -2.9566 -2.6106 -2.6106 -2.3410 -2.3410 -2.1326 -2.1326 -2.0675 -2.0675 -1.7108 -1.7108 5.2398 5.2398 6.2649 6.2649 6.4970 6.4970 8.1708 8.1708 8.3953 8.3953 8.5604 8.5604 8.8415 8.8415 k = 0.5000 0.0722 0.5103 ( 16446 PWs) bands (ev): -15.9107 -15.9107 -15.9105 -15.9105 -15.7211 -15.7211 -14.9004 -14.9004 -14.8989 -14.8989 -12.9290 -12.9290 -12.9252 -12.9252 -12.9250 -12.9250 -4.5870 -4.5870 -3.9822 -3.9822 -3.8026 -3.8026 -3.1517 -3.1517 -2.9549 -2.9549 -2.6095 -2.6095 -2.3397 -2.3397 -2.1380 -2.1380 -2.0645 -2.0645 -1.7145 -1.7145 5.2354 5.2354 6.2599 6.2599 6.4853 6.4853 8.1880 8.1880 8.3918 8.3918 8.5785 8.5785 8.8711 8.8711 k = 0.5000 0.0842 0.4933 ( 16442 PWs) bands (ev): -15.9107 -15.9107 -15.9105 -15.9105 -15.7214 -15.7214 -14.9004 -14.9004 -14.8986 -14.8986 -12.9290 -12.9290 -12.9252 -12.9252 -12.9250 -12.9250 -4.5871 -4.5871 -3.9787 -3.9787 -3.8006 -3.8006 -3.1573 -3.1573 -2.9528 -2.9528 -2.6081 -2.6081 -2.3383 -2.3383 -2.1446 -2.1446 -2.0609 -2.0609 -1.7185 -1.7185 5.2302 5.2302 6.2534 6.2534 6.4726 6.4726 8.2082 8.2082 8.3887 8.3887 8.6034 8.6034 8.9030 8.9030 k = 0.5000 0.0962 0.4763 ( 16456 PWs) bands (ev): -15.9107 -15.9107 -15.9105 -15.9105 -15.7218 -15.7218 -14.9004 -14.9004 -14.8981 -14.8981 -12.9291 -12.9291 -12.9252 -12.9252 -12.9250 -12.9250 -4.5872 -4.5872 -3.9747 -3.9747 -3.7982 -3.7982 -3.1638 -3.1638 -2.9502 -2.9502 -2.6063 -2.6063 -2.3368 -2.3368 -2.1524 -2.1524 -2.0570 -2.0570 -1.7226 -1.7226 5.2242 5.2242 6.2452 6.2452 6.4594 6.4594 8.2312 8.2312 8.3875 8.3875 8.6343 8.6343 8.9364 8.9364 k = 0.5000 0.1083 0.4593 ( 16452 PWs) bands (ev): -15.9107 -15.9107 -15.9104 -15.9104 -15.7222 -15.7222 -14.9005 -14.9005 -14.8976 -14.8976 -12.9291 -12.9291 -12.9252 -12.9252 -12.9250 -12.9250 -4.5873 -4.5873 -3.9705 -3.9705 -3.7954 -3.7954 -3.1712 -3.1712 -2.9470 -2.9470 -2.6042 -2.6042 -2.3352 -2.3352 -2.1614 -2.1614 -2.0529 -2.0529 -1.7267 -1.7267 5.2175 5.2175 6.2353 6.2353 6.4461 6.4461 8.2568 8.2568 8.3894 8.3894 8.6702 8.6702 8.9694 8.9694 k = 0.5000 0.1203 0.4423 ( 16442 PWs) bands (ev): -15.9107 -15.9107 -15.9104 -15.9104 -15.7226 -15.7226 -14.9005 -14.9005 -14.8971 -14.8971 -12.9291 -12.9291 -12.9252 -12.9252 -12.9250 -12.9250 -4.5875 -4.5875 -3.9660 -3.9660 -3.7922 -3.7922 -3.1795 -3.1795 -2.9433 -2.9433 -2.6017 -2.6017 -2.3336 -2.3336 -2.1714 -2.1714 -2.0486 -2.0486 -1.7307 -1.7307 5.2102 5.2102 6.2236 6.2236 6.4331 6.4331 8.2847 8.2847 8.3955 8.3955 8.7099 8.7099 8.9934 8.9934 k = 0.5000 0.1323 0.4253 ( 16440 PWs) bands (ev): -15.9107 -15.9107 -15.9104 -15.9104 -15.7230 -15.7230 -14.9005 -14.9005 -14.8966 -14.8966 -12.9291 -12.9291 -12.9252 -12.9252 -12.9250 -12.9250 -4.5877 -4.5877 -3.9613 -3.9613 -3.7885 -3.7885 -3.1885 -3.1885 -2.9392 -2.9392 -2.5988 -2.5988 -2.3319 -2.3319 -2.1825 -2.1825 -2.0443 -2.0443 -1.7343 -1.7343 5.2024 5.2024 6.2102 6.2102 6.4206 6.4206 8.3148 8.3148 8.4065 8.4065 8.7511 8.7511 8.9994 8.9994 k = 0.5000 0.1443 0.4082 ( 16434 PWs) bands (ev): -15.9107 -15.9107 -15.9104 -15.9104 -15.7235 -15.7235 -14.9006 -14.9006 -14.8960 -14.8960 -12.9291 -12.9291 -12.9252 -12.9252 -12.9250 -12.9250 -4.5879 -4.5879 -3.9567 -3.9567 -3.7845 -3.7845 -3.1981 -3.1981 -2.9346 -2.9346 -2.5954 -2.5954 -2.3304 -2.3304 -2.1946 -2.1946 -2.0401 -2.0401 -1.7375 -1.7375 5.1941 5.1941 6.1956 6.1956 6.4087 6.4087 8.3467 8.3467 8.4229 8.4229 8.7903 8.7903 9.0053 9.0053 k = 0.5000 0.1564 0.3912 ( 16438 PWs) bands (ev): -15.9107 -15.9107 -15.9104 -15.9104 -15.7239 -15.7239 -14.9006 -14.9006 -14.8955 -14.8955 -12.9291 -12.9291 -12.9252 -12.9252 -12.9250 -12.9250 -4.5882 -4.5882 -3.9520 -3.9520 -3.7800 -3.7800 -3.2082 -3.2082 -2.9298 -2.9298 -2.5916 -2.5916 -2.3288 -2.3288 -2.2074 -2.2074 -2.0361 -2.0361 -1.7403 -1.7403 5.1855 5.1855 6.1801 6.1801 6.3974 6.3974 8.3800 8.3800 8.4451 8.4451 8.8224 8.8224 9.0222 9.0222 k = 0.5000 0.1684 0.3742 ( 16454 PWs) bands (ev): -15.9107 -15.9107 -15.9104 -15.9104 -15.7243 -15.7243 -14.9007 -14.9007 -14.8950 -14.8950 -12.9292 -12.9292 -12.9252 -12.9252 -12.9250 -12.9250 -4.5884 -4.5884 -3.9476 -3.9476 -3.7751 -3.7751 -3.2187 -3.2187 -2.9247 -2.9247 -2.5874 -2.5874 -2.3273 -2.3273 -2.2208 -2.2208 -2.0324 -2.0324 -1.7425 -1.7425 5.1768 5.1768 6.1641 6.1641 6.3869 6.3869 8.4142 8.4142 8.4730 8.4730 8.8431 8.8431 9.0553 9.0553 k = 0.5000 0.1804 0.3572 ( 16474 PWs) bands (ev): -15.9107 -15.9107 -15.9103 -15.9103 -15.7247 -15.7247 -14.9007 -14.9007 -14.8945 -14.8945 -12.9292 -12.9292 -12.9253 -12.9253 -12.9250 -12.9250 -4.5887 -4.5887 -3.9434 -3.9434 -3.7700 -3.7700 -3.2292 -3.2292 -2.9196 -2.9196 -2.5827 -2.5827 -2.3260 -2.3260 -2.2346 -2.2346 -2.0291 -2.0291 -1.7442 -1.7442 5.1681 5.1681 6.1482 6.1482 6.3770 6.3770 8.4489 8.4489 8.5067 8.5067 8.8531 8.8531 9.1032 9.1032 k = 0.5000 0.1925 0.3402 ( 16464 PWs) bands (ev): -15.9107 -15.9107 -15.9103 -15.9103 -15.7251 -15.7251 -14.9008 -14.9008 -14.8940 -14.8940 -12.9292 -12.9292 -12.9253 -12.9253 -12.9250 -12.9250 -4.5890 -4.5890 -3.9395 -3.9395 -3.7646 -3.7646 -3.2396 -3.2396 -2.9145 -2.9145 -2.5778 -2.5778 -2.3247 -2.3247 -2.2485 -2.2485 -2.0261 -2.0261 -1.7455 -1.7455 5.1597 5.1597 6.1327 6.1327 6.3677 6.3677 8.4833 8.4833 8.5457 8.5457 8.8569 8.8569 9.1606 9.1606 k = 0.5000 0.2045 0.3232 ( 16474 PWs) bands (ev): -15.9107 -15.9107 -15.9103 -15.9103 -15.7255 -15.7255 -14.9008 -14.9008 -14.8935 -14.8935 -12.9292 -12.9292 -12.9253 -12.9253 -12.9250 -12.9250 -4.5893 -4.5893 -3.9360 -3.9360 -3.7591 -3.7591 -3.2496 -3.2496 -2.9096 -2.9096 -2.5726 -2.5726 -2.3235 -2.3235 -2.2622 -2.2622 -2.0234 -2.0234 -1.7463 -1.7463 5.1517 5.1517 6.1182 6.1182 6.3593 6.3593 8.5168 8.5168 8.5893 8.5893 8.8583 8.8583 9.2212 9.2212 k = 0.5000 0.2165 0.3062 ( 16468 PWs) bands (ev): -15.9107 -15.9107 -15.9103 -15.9103 -15.7258 -15.7258 -14.9008 -14.9008 -14.8931 -14.8931 -12.9292 -12.9292 -12.9253 -12.9253 -12.9250 -12.9250 -4.5896 -4.5896 -3.9329 -3.9329 -3.7538 -3.7538 -3.2591 -3.2591 -2.9050 -2.9050 -2.5673 -2.5673 -2.3225 -2.3225 -2.2754 -2.2754 -2.0212 -2.0212 -1.7468 -1.7468 5.1444 5.1444 6.1050 6.1050 6.3516 6.3516 8.5482 8.5482 8.6368 8.6368 8.8597 8.8597 9.2775 9.2775 k = 0.5000 0.2285 0.2892 ( 16478 PWs) bands (ev): -15.9107 -15.9107 -15.9103 -15.9103 -15.7261 -15.7261 -14.9009 -14.9009 -14.8928 -14.8928 -12.9292 -12.9292 -12.9253 -12.9253 -12.9250 -12.9250 -4.5898 -4.5898 -3.9303 -3.9303 -3.7487 -3.7487 -3.2677 -3.2677 -2.9009 -2.9009 -2.5622 -2.5622 -2.3216 -2.3216 -2.2878 -2.2878 -2.0194 -2.0194 -1.7470 -1.7470 5.1378 5.1378 6.0933 6.0933 6.3448 6.3448 8.5765 8.5765 8.6866 8.6866 8.8628 8.8628 9.3212 9.3212 k = 0.5000 0.2406 0.2722 ( 16486 PWs) bands (ev): -15.9107 -15.9107 -15.9103 -15.9103 -15.7263 -15.7263 -14.9009 -14.9009 -14.8925 -14.8925 -12.9293 -12.9293 -12.9253 -12.9253 -12.9250 -12.9250 -4.5900 -4.5900 -3.9281 -3.9281 -3.7441 -3.7441 -3.2751 -3.2751 -2.8973 -2.8973 -2.5573 -2.5573 -2.3209 -2.3209 -2.2987 -2.2987 -2.0179 -2.0179 -1.7470 -1.7470 5.1322 5.1322 6.0834 6.0834 6.3391 6.3391 8.6007 8.6007 8.7367 8.7367 8.8685 8.8685 9.3487 9.3487 k = 0.5000 0.2526 0.2552 ( 16484 PWs) bands (ev): -15.9107 -15.9107 -15.9103 -15.9103 -15.7265 -15.7265 -14.9009 -14.9009 -14.8922 -14.8922 -12.9293 -12.9293 -12.9253 -12.9253 -12.9250 -12.9250 -4.5902 -4.5902 -3.9264 -3.9264 -3.7403 -3.7403 -3.2812 -3.2812 -2.8945 -2.8945 -2.5530 -2.5530 -2.3203 -2.3203 -2.3079 -2.3079 -2.0168 -2.0168 -1.7469 -1.7469 5.1277 5.1277 6.0755 6.0755 6.3345 6.3345 8.6197 8.6197 8.7832 8.7832 8.8776 8.8776 9.3604 9.3604 k = 0.5000 0.2646 0.2381 ( 16484 PWs) bands (ev): -15.9107 -15.9107 -15.9103 -15.9103 -15.7267 -15.7267 -14.9009 -14.9009 -14.8921 -14.8921 -12.9293 -12.9293 -12.9253 -12.9253 -12.9250 -12.9250 -4.5903 -4.5903 -3.9252 -3.9252 -3.7374 -3.7374 -3.2858 -3.2858 -2.8923 -2.8923 -2.5497 -2.5497 -2.3199 -2.3199 -2.3149 -2.3149 -2.0160 -2.0160 -1.7468 -1.7468 5.1244 5.1244 6.0698 6.0698 6.3312 6.3312 8.6333 8.6333 8.8200 8.8200 8.8912 8.8912 9.3554 9.3554 k = 0.5000 0.2766 0.2211 ( 16494 PWs) bands (ev): -15.9107 -15.9107 -15.9103 -15.9103 -15.7268 -15.7268 -14.9009 -14.9009 -14.8920 -14.8920 -12.9293 -12.9293 -12.9253 -12.9253 -12.9249 -12.9249 -4.5904 -4.5904 -3.9245 -3.9245 -3.7356 -3.7356 -3.2886 -3.2886 -2.8910 -2.8910 -2.5475 -2.5475 -2.3198 -2.3198 -2.3192 -2.3192 -2.0156 -2.0156 -1.7467 -1.7467 5.1223 5.1223 6.0663 6.0663 6.3291 6.3291 8.6413 8.6413 8.8411 8.8411 8.9069 8.9069 9.3391 9.3391 k = 0.5000 0.2887 0.2041 ( 16522 PWs) bands (ev): -15.9107 -15.9107 -15.9103 -15.9103 -15.7268 -15.7268 -14.9009 -14.9009 -14.8919 -14.8919 -12.9293 -12.9293 -12.9253 -12.9253 -12.9249 -12.9249 -4.5904 -4.5904 -3.9243 -3.9243 -3.7350 -3.7350 -3.2895 -3.2895 -2.8906 -2.8906 -2.5468 -2.5468 -2.3209 -2.3209 -2.3195 -2.3195 -2.0154 -2.0154 -1.7467 -1.7467 5.1217 5.1217 6.0652 6.0652 6.3285 6.3285 8.6439 8.6439 8.8474 8.8474 8.9144 8.9144 9.3302 9.3302 k = 0.5000 0.2887 0.2041 ( 16522 PWs) bands (ev): -15.9107 -15.9107 -15.9103 -15.9103 -15.7268 -15.7268 -14.9009 -14.9009 -14.8919 -14.8919 -12.9293 -12.9293 -12.9253 -12.9253 -12.9249 -12.9249 -4.5904 -4.5904 -3.9243 -3.9243 -3.7350 -3.7350 -3.2895 -3.2895 -2.8906 -2.8906 -2.5468 -2.5468 -2.3209 -2.3209 -2.3195 -2.3195 -2.0154 -2.0154 -1.7467 -1.7467 5.1217 5.1217 6.0652 6.0652 6.3285 6.3285 8.6439 8.6439 8.8474 8.8474 8.9144 8.9144 9.3302 9.3302 k = 0.4940 0.2852 0.2236 ( 16490 PWs) bands (ev): -15.9107 -15.9107 -15.9103 -15.9103 -15.7268 -15.7268 -14.9009 -14.9009 -14.8919 -14.8919 -12.9293 -12.9293 -12.9253 -12.9253 -12.9249 -12.9249 -4.5904 -4.5904 -3.9245 -3.9245 -3.7356 -3.7356 -3.2886 -3.2886 -2.8910 -2.8910 -2.5475 -2.5475 -2.3198 -2.3198 -2.3192 -2.3192 -2.0156 -2.0156 -1.7467 -1.7467 5.1223 5.1223 6.0663 6.0663 6.3291 6.3291 8.6413 8.6413 8.8412 8.8412 8.9070 8.9070 9.3389 9.3389 k = 0.4881 0.2818 0.2430 ( 16485 PWs) bands (ev): -15.9107 -15.9107 -15.9103 -15.9103 -15.7267 -15.7267 -14.9009 -14.9009 -14.8921 -14.8921 -12.9293 -12.9293 -12.9253 -12.9253 -12.9250 -12.9250 -4.5903 -4.5903 -3.9252 -3.9252 -3.7374 -3.7374 -3.2858 -3.2858 -2.8923 -2.8923 -2.5496 -2.5496 -2.3199 -2.3199 -2.3150 -2.3150 -2.0160 -2.0160 -1.7468 -1.7468 5.1243 5.1243 6.0697 6.0697 6.3311 6.3311 8.6335 8.6335 8.8209 8.8209 8.8912 8.8912 9.3559 9.3559 k = 0.4821 0.2784 0.2624 ( 16477 PWs) bands (ev): -15.9107 -15.9107 -15.9103 -15.9103 -15.7265 -15.7265 -14.9009 -14.9009 -14.8922 -14.8922 -12.9293 -12.9293 -12.9253 -12.9253 -12.9250 -12.9250 -4.5902 -4.5902 -3.9264 -3.9264 -3.7402 -3.7402 -3.2814 -3.2814 -2.8944 -2.8944 -2.5529 -2.5529 -2.3203 -2.3203 -2.3082 -2.3082 -2.0168 -2.0168 -1.7469 -1.7469 5.1276 5.1276 6.0753 6.0753 6.3344 6.3344 8.6200 8.6200 8.7864 8.7864 8.8758 8.8758 9.3656 9.3656 k = 0.4762 0.2749 0.2819 ( 16470 PWs) bands (ev): -15.9107 -15.9107 -15.9103 -15.9103 -15.7264 -15.7264 -14.9009 -14.9009 -14.8925 -14.8925 -12.9293 -12.9293 -12.9253 -12.9253 -12.9250 -12.9250 -4.5900 -4.5900 -3.9280 -3.9280 -3.7440 -3.7440 -3.2754 -3.2754 -2.8972 -2.8972 -2.5571 -2.5571 -2.3208 -2.3208 -2.2992 -2.2992 -2.0179 -2.0179 -1.7470 -1.7470 5.1320 5.1320 6.0830 6.0830 6.3389 6.3389 8.6004 8.6004 8.7443 8.7443 8.8621 8.8621 9.3635 9.3635 k = 0.4702 0.2715 0.3013 ( 16474 PWs) bands (ev): -15.9107 -15.9107 -15.9103 -15.9103 -15.7261 -15.7261 -14.9009 -14.9009 -14.8927 -14.8927 -12.9292 -12.9292 -12.9253 -12.9253 -12.9250 -12.9250 -4.5898 -4.5898 -3.9301 -3.9301 -3.7484 -3.7484 -3.2681 -3.2681 -2.9007 -2.9007 -2.5619 -2.5619 -2.3215 -2.3215 -2.2884 -2.2884 -2.0193 -2.0193 -1.7470 -1.7470 5.1375 5.1375 6.0927 6.0927 6.3445 6.3445 8.5743 8.5743 8.7011 8.7011 8.8487 8.8487 9.3453 9.3453 k = 0.4643 0.2681 0.3208 ( 16467 PWs) bands (ev): -15.9107 -15.9107 -15.9103 -15.9103 -15.7258 -15.7258 -14.9008 -14.9008 -14.8931 -14.8931 -12.9292 -12.9292 -12.9253 -12.9253 -12.9250 -12.9250 -4.5896 -4.5896 -3.9327 -3.9327 -3.7534 -3.7534 -3.2597 -3.2597 -2.9047 -2.9047 -2.5671 -2.5671 -2.3223 -2.3223 -2.2763 -2.2763 -2.0211 -2.0211 -1.7468 -1.7468 5.1440 5.1440 6.1042 6.1042 6.3511 6.3511 8.5424 8.5424 8.6598 8.6598 8.8353 8.8353 9.3021 9.3021 k = 0.4583 0.2646 0.3402 ( 16468 PWs) bands (ev): -15.9107 -15.9107 -15.9103 -15.9103 -15.7255 -15.7255 -14.9008 -14.9008 -14.8935 -14.8935 -12.9292 -12.9292 -12.9253 -12.9253 -12.9250 -12.9250 -4.5893 -4.5893 -3.9358 -3.9358 -3.7587 -3.7587 -3.2504 -3.2504 -2.9092 -2.9092 -2.5724 -2.5724 -2.3232 -2.3232 -2.2632 -2.2632 -2.0232 -2.0232 -1.7464 -1.7464 5.1512 5.1512 6.1174 6.1174 6.3587 6.3587 8.5065 8.5065 8.6202 8.6202 8.8220 8.8220 9.2433 9.2433 k = 0.4524 0.2612 0.3596 ( 16467 PWs) bands (ev): -15.9107 -15.9107 -15.9103 -15.9103 -15.7252 -15.7252 -14.9008 -14.9008 -14.8939 -14.8939 -12.9292 -12.9292 -12.9253 -12.9253 -12.9250 -12.9250 -4.5890 -4.5890 -3.9392 -3.9392 -3.7641 -3.7641 -3.2406 -3.2406 -2.9139 -2.9139 -2.5777 -2.5777 -2.3242 -2.3242 -2.2496 -2.2496 -2.0257 -2.0257 -1.7458 -1.7458 5.1591 5.1591 6.1318 6.1318 6.3670 6.3670 8.4692 8.4692 8.5807 8.5807 8.8089 8.8089 9.1827 9.1827 k = 0.4464 0.2577 0.3791 ( 16466 PWs) bands (ev): -15.9107 -15.9107 -15.9103 -15.9103 -15.7248 -15.7248 -14.9008 -14.9008 -14.8944 -14.8944 -12.9292 -12.9292 -12.9253 -12.9253 -12.9250 -12.9250 -4.5887 -4.5887 -3.9431 -3.9431 -3.7694 -3.7694 -3.2305 -3.2305 -2.9187 -2.9187 -2.5829 -2.5829 -2.3252 -2.3252 -2.2358 -2.2358 -2.0286 -2.0286 -1.7448 -1.7448 5.1674 5.1674 6.1473 6.1473 6.3761 6.3761 8.4324 8.4324 8.5395 8.5395 8.7965 8.7965 9.1266 9.1266 k = 0.4405 0.2543 0.3985 ( 16460 PWs) bands (ev): -15.9107 -15.9107 -15.9104 -15.9104 -15.7244 -15.7244 -14.9008 -14.9008 -14.8948 -14.8948 -12.9292 -12.9292 -12.9252 -12.9252 -12.9250 -12.9250 -4.5884 -4.5884 -3.9472 -3.9472 -3.7744 -3.7744 -3.2204 -3.2204 -2.9235 -2.9235 -2.5879 -2.5879 -2.3262 -2.3262 -2.2219 -2.2219 -2.0318 -2.0318 -1.7435 -1.7435 5.1761 5.1761 6.1636 6.1636 6.3859 6.3859 8.3975 8.3975 8.4955 8.4955 8.7850 8.7850 9.0783 9.0783 k = 0.4345 0.2509 0.4180 ( 16470 PWs) bands (ev): -15.9107 -15.9107 -15.9104 -15.9104 -15.7240 -15.7240 -14.9008 -14.9008 -14.8952 -14.8952 -12.9291 -12.9291 -12.9252 -12.9252 -12.9250 -12.9250 -4.5881 -4.5881 -3.9517 -3.9517 -3.7791 -3.7791 -3.2105 -3.2105 -2.9281 -2.9281 -2.5927 -2.5927 -2.3270 -2.3270 -2.2083 -2.2083 -2.0353 -2.0353 -1.7418 -1.7418 5.1848 5.1848 6.1802 6.1802 6.3964 6.3964 8.3646 8.3646 8.4486 8.4486 8.7747 8.7747 9.0396 9.0396 k = 0.4286 0.2474 0.4374 ( 16464 PWs) bands (ev): -15.9107 -15.9107 -15.9104 -15.9104 -15.7235 -15.7235 -14.9010 -14.9010 -14.8956 -14.8956 -12.9291 -12.9291 -12.9252 -12.9252 -12.9250 -12.9250 -4.5879 -4.5879 -3.9563 -3.9563 -3.7834 -3.7834 -3.2011 -3.2011 -2.9323 -2.9323 -2.5973 -2.5973 -2.3278 -2.3278 -2.1951 -2.1951 -2.0391 -2.0391 -1.7399 -1.7399 5.1934 5.1934 6.1968 6.1968 6.4077 6.4077 8.3331 8.3331 8.3998 8.3998 8.7657 8.7657 9.0114 9.0114 k = 0.4226 0.2440 0.4568 ( 16458 PWs) bands (ev): -15.9107 -15.9107 -15.9104 -15.9104 -15.7231 -15.7231 -14.9012 -14.9012 -14.8959 -14.8959 -12.9291 -12.9291 -12.9252 -12.9252 -12.9250 -12.9250 -4.5876 -4.5876 -3.9610 -3.9610 -3.7873 -3.7873 -3.1924 -3.1924 -2.9359 -2.9359 -2.6018 -2.6018 -2.3283 -2.3283 -2.1826 -2.1826 -2.0430 -2.0430 -1.7377 -1.7377 5.2018 5.2018 6.2129 6.2129 6.4200 6.4200 8.3010 8.3010 8.3517 8.3517 8.7583 8.7583 8.9941 8.9941 k = 0.4167 0.2406 0.4763 ( 16469 PWs) bands (ev): -15.9107 -15.9107 -15.9104 -15.9104 -15.7227 -15.7227 -14.9015 -14.9015 -14.8961 -14.8961 -12.9291 -12.9291 -12.9252 -12.9252 -12.9250 -12.9250 -4.5873 -4.5873 -3.9657 -3.9657 -3.7907 -3.7907 -3.1847 -3.1847 -2.9389 -2.9389 -2.6061 -2.6061 -2.3285 -2.3285 -2.1707 -2.1707 -2.0471 -2.0471 -1.7354 -1.7354 5.2098 5.2098 6.2282 6.2282 6.4332 6.4332 8.2639 8.2639 8.3095 8.3095 8.7523 8.7523 8.9874 8.9874 k = 0.4107 0.2371 0.4957 ( 16458 PWs) bands (ev): -15.9107 -15.9107 -15.9104 -15.9104 -15.7223 -15.7223 -14.9019 -14.9019 -14.8961 -14.8961 -12.9291 -12.9291 -12.9252 -12.9252 -12.9249 -12.9249 -4.5871 -4.5871 -3.9703 -3.9703 -3.7935 -3.7935 -3.1781 -3.1781 -2.9410 -2.9410 -2.6103 -2.6103 -2.3283 -2.3283 -2.1596 -2.1596 -2.0512 -2.0512 -1.7330 -1.7330 5.2172 5.2172 6.2422 6.2422 6.4476 6.4476 8.2198 8.2198 8.2761 8.2761 8.7476 8.7476 8.9906 8.9906 k = 0.4048 0.2337 0.5152 ( 16448 PWs) bands (ev): -15.9107 -15.9107 -15.9105 -15.9105 -15.7219 -15.7219 -14.9024 -14.9024 -14.8960 -14.8960 -12.9291 -12.9291 -12.9252 -12.9252 -12.9249 -12.9249 -4.5868 -4.5868 -3.9746 -3.9746 -3.7959 -3.7959 -3.1728 -3.1728 -2.9423 -2.9423 -2.6144 -2.6144 -2.3276 -2.3276 -2.1494 -2.1494 -2.0553 -2.0553 -1.7308 -1.7308 5.2238 5.2238 6.2547 6.2547 6.4631 6.4631 8.1730 8.1730 8.2482 8.2482 8.7442 8.7442 9.0024 9.0024 k = 0.3988 0.2303 0.5346 ( 16447 PWs) bands (ev): -15.9107 -15.9107 -15.9105 -15.9105 -15.7216 -15.7216 -14.9030 -14.9030 -14.8958 -14.8958 -12.9290 -12.9290 -12.9252 -12.9252 -12.9249 -12.9249 -4.5866 -4.5866 -3.9786 -3.9786 -3.7978 -3.7978 -3.1688 -3.1688 -2.9428 -2.9428 -2.6185 -2.6185 -2.3263 -2.3263 -2.1401 -2.1401 -2.0593 -2.0593 -1.7287 -1.7287 5.2296 5.2296 6.2654 6.2654 6.4798 6.4798 8.1278 8.1278 8.2223 8.2223 8.7417 8.7417 9.0211 9.0211 k = 0.3929 0.2268 0.5541 ( 16444 PWs) bands (ev): -15.9107 -15.9107 -15.9105 -15.9105 -15.7213 -15.7213 -14.9036 -14.9036 -14.8955 -14.8955 -12.9290 -12.9290 -12.9252 -12.9252 -12.9249 -12.9249 -4.5865 -4.5865 -3.9823 -3.9823 -3.7992 -3.7992 -3.1661 -3.1661 -2.9425 -2.9425 -2.6226 -2.6226 -2.3244 -2.3244 -2.1319 -2.1319 -2.0631 -2.0631 -1.7269 -1.7269 5.2344 5.2344 6.2742 6.2742 6.4975 6.4975 8.0865 8.0865 8.1970 8.1970 8.7398 8.7398 9.0447 9.0447 k = 0.3869 0.2234 0.5735 ( 16433 PWs) bands (ev): -15.9107 -15.9107 -15.9105 -15.9105 -15.7210 -15.7210 -14.9043 -14.9043 -14.8952 -14.8952 -12.9290 -12.9290 -12.9252 -12.9252 -12.9249 -12.9249 -4.5863 -4.5863 -3.9855 -3.9855 -3.8001 -3.8001 -3.1647 -3.1647 -2.9416 -2.9416 -2.6267 -2.6267 -2.3219 -2.3219 -2.1247 -2.1247 -2.0665 -2.0665 -1.7255 -1.7255 5.2380 5.2380 6.2810 6.2810 6.5160 6.5160 8.0506 8.0506 8.1719 8.1719 8.7382 8.7382 9.0700 9.0700 k = 0.3810 0.2199 0.5929 ( 16426 PWs) bands (ev): -15.9107 -15.9107 -15.9105 -15.9105 -15.7208 -15.7208 -14.9049 -14.9049 -14.8947 -14.8947 -12.9290 -12.9290 -12.9252 -12.9252 -12.9249 -12.9249 -4.5862 -4.5862 -3.9881 -3.9881 -3.8005 -3.8005 -3.1644 -3.1644 -2.9402 -2.9402 -2.6309 -2.6309 -2.3188 -2.3188 -2.1189 -2.1189 -2.0694 -2.0694 -1.7247 -1.7247 5.2404 5.2404 6.2859 6.2859 6.5351 6.5351 8.0207 8.0207 8.1470 8.1470 8.7362 8.7362 9.0931 9.0931 k = 0.3750 0.2165 0.6124 ( 16452 PWs) bands (ev): -15.9107 -15.9107 -15.9105 -15.9105 -15.7207 -15.7207 -14.9056 -14.9056 -14.8942 -14.8942 -12.9290 -12.9290 -12.9252 -12.9252 -12.9249 -12.9249 -4.5861 -4.5861 -3.9903 -3.9903 -3.8003 -3.8003 -3.1651 -3.1651 -2.9386 -2.9386 -2.6350 -2.6350 -2.3151 -2.3151 -2.1146 -2.1146 -2.0714 -2.0714 -1.7244 -1.7244 5.2412 5.2412 6.2888 6.2888 6.5544 6.5544 7.9974 7.9974 8.1228 8.1228 8.7332 8.7332 9.1080 9.1080 k = 0.6250-0.0722 0.4082 ( 16452 PWs) bands (ev): -15.9107 -15.9107 -15.9105 -15.9105 -15.7207 -15.7207 -14.9056 -14.9056 -14.8942 -14.8942 -12.9290 -12.9290 -12.9252 -12.9252 -12.9249 -12.9249 -4.5861 -4.5861 -3.9903 -3.9903 -3.8003 -3.8003 -3.1651 -3.1651 -2.9386 -2.9386 -2.6350 -2.6350 -2.3151 -2.3151 -2.1146 -2.1146 -2.0714 -2.0714 -1.7244 -1.7244 5.2412 5.2412 6.2888 6.2888 6.5544 6.5544 7.9974 7.9974 8.1228 8.1228 8.7332 8.7332 9.1080 9.1080 k = 0.6146-0.0902 0.4082 ( 16400 PWs) bands (ev): -15.9108 -15.9108 -15.9105 -15.9105 -15.7205 -15.7205 -14.9068 -14.9068 -14.8932 -14.8932 -12.9290 -12.9290 -12.9252 -12.9252 -12.9248 -12.9248 -4.5859 -4.5859 -3.9933 -3.9933 -3.7994 -3.7994 -3.1676 -3.1676 -2.9356 -2.9356 -2.6423 -2.6423 -2.3076 -2.3076 -2.1088 -2.1088 -2.0737 -2.0737 -1.7248 -1.7248 5.2410 5.2410 6.2929 6.2929 6.5889 6.5889 7.9613 7.9613 8.0816 8.0816 8.7276 8.7276 9.1175 9.1175 k = 0.6042-0.1083 0.4082 ( 16406 PWs) bands (ev): -15.9108 -15.9108 -15.9105 -15.9105 -15.7204 -15.7204 -14.9078 -14.9078 -14.8923 -14.8923 -12.9290 -12.9290 -12.9252 -12.9252 -12.9248 -12.9248 -4.5858 -4.5858 -3.9960 -3.9960 -3.7983 -3.7983 -3.1708 -3.1708 -2.9321 -2.9321 -2.6499 -2.6499 -2.2994 -2.2994 -2.1032 -2.1032 -2.0756 -2.0756 -1.7262 -1.7262 5.2400 5.2400 6.2987 6.2987 6.6241 6.6241 7.9227 7.9227 8.0412 8.0412 8.7242 8.7242 9.1148 9.1148 k = 0.5938-0.1263 0.4082 ( 16408 PWs) bands (ev): -15.9108 -15.9108 -15.9105 -15.9105 -15.7203 -15.7203 -14.9088 -14.9088 -14.8915 -14.8915 -12.9290 -12.9290 -12.9252 -12.9252 -12.9248 -12.9248 -4.5856 -4.5856 -3.9983 -3.9983 -3.7970 -3.7970 -3.1746 -3.1746 -2.9284 -2.9284 -2.6576 -2.6576 -2.2908 -2.2908 -2.0981 -2.0981 -2.0770 -2.0770 -1.7284 -1.7284 5.2386 5.2386 6.3059 6.3059 6.6596 6.6596 7.8807 7.8807 8.0037 8.0037 8.7230 8.7230 9.1014 9.1014 k = 0.5833-0.1443 0.4082 ( 16434 PWs) bands (ev): -15.9108 -15.9108 -15.9105 -15.9105 -15.7202 -15.7202 -14.9096 -14.9096 -14.8906 -14.8906 -12.9290 -12.9290 -12.9253 -12.9253 -12.9248 -12.9248 -4.5854 -4.5854 -4.0002 -4.0002 -3.7957 -3.7957 -3.1788 -3.1788 -2.9245 -2.9245 -2.6650 -2.6650 -2.2822 -2.2822 -2.0935 -2.0935 -2.0777 -2.0777 -1.7313 -1.7313 5.2367 5.2367 6.3143 6.3143 6.6951 6.6951 7.8352 7.8352 7.9705 7.9705 8.7240 8.7240 9.0811 9.0811 k = 0.5729-0.1624 0.4082 ( 16428 PWs) bands (ev): -15.9108 -15.9108 -15.9105 -15.9105 -15.7202 -15.7202 -14.9104 -14.9104 -14.8899 -14.8899 -12.9290 -12.9290 -12.9253 -12.9253 -12.9248 -12.9248 -4.5853 -4.5853 -4.0019 -4.0019 -3.7943 -3.7943 -3.1832 -3.1832 -2.9205 -2.9205 -2.6721 -2.6721 -2.2740 -2.2740 -2.0900 -2.0900 -2.0771 -2.0771 -1.7348 -1.7348 5.2347 5.2347 6.3236 6.3236 6.7300 6.7300 7.7872 7.7872 7.9423 7.9423 8.7270 8.7270 9.0576 9.0576 k = 0.5625-0.1804 0.4082 ( 16432 PWs) bands (ev): -15.9108 -15.9108 -15.9105 -15.9105 -15.7201 -15.7201 -14.9111 -14.9111 -14.8892 -14.8892 -12.9290 -12.9290 -12.9253 -12.9253 -12.9247 -12.9247 -4.5851 -4.5851 -4.0032 -4.0032 -3.7931 -3.7931 -3.1875 -3.1875 -2.9165 -2.9165 -2.6787 -2.6787 -2.2664 -2.2664 -2.0882 -2.0882 -2.0748 -2.0748 -1.7386 -1.7386 5.2326 5.2326 6.3332 6.3332 6.7639 6.7639 7.7385 7.7385 7.9186 7.9186 8.7319 8.7319 9.0335 9.0335 k = 0.5521-0.1985 0.4082 ( 16430 PWs) bands (ev): -15.9108 -15.9108 -15.9105 -15.9105 -15.7201 -15.7201 -14.9117 -14.9117 -14.8887 -14.8887 -12.9290 -12.9290 -12.9253 -12.9253 -12.9247 -12.9247 -4.5850 -4.5850 -4.0043 -4.0043 -3.7919 -3.7919 -3.1916 -3.1916 -2.9128 -2.9128 -2.6846 -2.6846 -2.2597 -2.2597 -2.0876 -2.0876 -2.0713 -2.0713 -1.7425 -1.7425 5.2306 5.2306 6.3426 6.3426 6.7961 6.7961 7.6913 7.6913 7.8992 7.8992 8.7384 8.7384 9.0106 9.0106 k = 0.5417-0.2165 0.4082 ( 16432 PWs) bands (ev): -15.9108 -15.9108 -15.9105 -15.9105 -15.7201 -15.7201 -14.9122 -14.9122 -14.8882 -14.8882 -12.9290 -12.9290 -12.9253 -12.9253 -12.9247 -12.9247 -4.5849 -4.5849 -4.0051 -4.0051 -3.7909 -3.7909 -3.1953 -3.1953 -2.9094 -2.9094 -2.6897 -2.6897 -2.2540 -2.2540 -2.0877 -2.0877 -2.0674 -2.0674 -1.7462 -1.7462 5.2288 5.2288 6.3514 6.3514 6.8255 6.8255 7.6478 7.6478 7.8837 7.8837 8.7461 8.7461 8.9900 8.9900 k = 0.5312-0.2345 0.4082 ( 16436 PWs) bands (ev): -15.9108 -15.9108 -15.9105 -15.9105 -15.7201 -15.7201 -14.9126 -14.9126 -14.8878 -14.8878 -12.9290 -12.9290 -12.9253 -12.9253 -12.9247 -12.9247 -4.5848 -4.5848 -4.0057 -4.0057 -3.7901 -3.7901 -3.1983 -3.1983 -2.9065 -2.9065 -2.6939 -2.6939 -2.2496 -2.2496 -2.0879 -2.0879 -2.0639 -2.0639 -1.7495 -1.7495 5.2273 5.2273 6.3588 6.3588 6.8509 6.8509 7.6103 7.6103 7.8719 7.8719 8.7544 8.7544 8.9722 8.9722 k = 0.5208-0.2526 0.4082 ( 16434 PWs) bands (ev): -15.9108 -15.9108 -15.9105 -15.9105 -15.7201 -15.7201 -14.9128 -14.9128 -14.8875 -14.8875 -12.9290 -12.9290 -12.9253 -12.9253 -12.9247 -12.9247 -4.5847 -4.5847 -4.0062 -4.0062 -3.7895 -3.7895 -3.2006 -3.2006 -2.9044 -2.9044 -2.6969 -2.6969 -2.2463 -2.2463 -2.0881 -2.0881 -2.0611 -2.0611 -1.7520 -1.7520 5.2262 5.2262 6.3646 6.3646 6.8708 6.8708 7.5812 7.5812 7.8635 7.8635 8.7620 8.7620 8.9576 8.9576 k = 0.5104-0.2706 0.4082 ( 16430 PWs) bands (ev): -15.9108 -15.9108 -15.9105 -15.9105 -15.7201 -15.7201 -14.9130 -14.9130 -14.8874 -14.8874 -12.9290 -12.9290 -12.9253 -12.9253 -12.9247 -12.9247 -4.5847 -4.5847 -4.0064 -4.0064 -3.7891 -3.7891 -3.2020 -3.2020 -2.9030 -2.9030 -2.6988 -2.6988 -2.2443 -2.2443 -2.0882 -2.0882 -2.0593 -2.0593 -1.7536 -1.7536 5.2255 5.2255 6.3682 6.3682 6.8837 6.8837 7.5627 7.5627 7.8584 7.8584 8.7677 8.7677 8.9475 8.9475 k = 0.5000-0.2887 0.4082 ( 16446 PWs) bands (ev): -15.9108 -15.9108 -15.9105 -15.9105 -15.7201 -15.7201 -14.9131 -14.9131 -14.8873 -14.8873 -12.9290 -12.9290 -12.9253 -12.9253 -12.9247 -12.9247 -4.5846 -4.5846 -4.0065 -4.0065 -3.7890 -3.7890 -3.2025 -3.2025 -2.9026 -2.9026 -2.6994 -2.6994 -2.2437 -2.2437 -2.0883 -2.0883 -2.0587 -2.0587 -1.7542 -1.7542 5.2253 5.2253 6.3694 6.3694 6.8881 6.8881 7.5563 7.5563 7.8568 7.8568 8.7698 8.7698 8.9438 8.9438 Writing output data file Cs3Bi.save init_run : 0.77s CPU 0.96s WALL ( 1 calls) electrons : 399.58s CPU 402.95s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.08s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 399.58s CPU 402.94s WALL ( 1 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.02s CPU 0.02s WALL ( 1 calls) newd : 0.31s CPU 0.34s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.13s WALL ( 229 calls) cegterg : 374.83s CPU 377.48s WALL ( 523 calls) Called by sum_band: Called by *egterg: h_psi : 219.62s CPU 222.47s WALL ( 8903 calls) s_psi : 5.63s CPU 5.60s WALL ( 8903 calls) g_psi : 0.42s CPU 0.38s WALL ( 8151 calls) cdiaghg : 124.36s CPU 124.54s WALL ( 8380 calls) cegterg:over : 16.11s CPU 16.07s WALL ( 8151 calls) cegterg:upda : 12.35s CPU 12.32s WALL ( 8151 calls) cegterg:last : 6.22s CPU 6.25s WALL ( 1199 calls) cdiaghg:chol : 4.64s CPU 4.81s WALL ( 8380 calls) cdiaghg:inve : 2.57s CPU 2.51s WALL ( 8380 calls) cdiaghg:para : 8.17s CPU 8.13s WALL ( 16760 calls) Called by h_psi: h_psi:vloc : 191.69s CPU 194.39s WALL ( 8903 calls) h_psi:vnl : 27.58s CPU 27.69s WALL ( 8903 calls) add_vuspsi : 15.50s CPU 15.70s WALL ( 8903 calls) General routines calbec : 12.04s CPU 11.96s WALL ( 8903 calls) fft : 0.03s CPU 0.03s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 183.21s CPU 185.64s WALL ( 655832 calls) interpolate : 0.01s CPU 0.01s WALL ( 4 calls) davcio : 0.16s CPU 0.39s WALL ( 458 calls) Parallel routines fft_scatter : 127.70s CPU 129.39s WALL ( 655855 calls) PWSCF : 7m27.02s CPU 7m48.98s WALL This run was terminated on: 0: 8:37 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=