Program PWSCF v.5.4.0 starts on 21Mar2017 at 21:53:22 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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: ./CdI2.save/ file Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 39 9 2 2717 301 44 Max 40 10 3 2724 330 57 Sum 2839 673 199 195817 22719 3705 bravais-lattice index = 14 lattice parameter (alat) = 8.0124 a.u. unit-cell volume = 718.1206 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 38.0000 Ry charge density cutoff = 639.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.012438 celldm(2)= 1.000000 celldm(3)= 1.612028 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 1.612028 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.620337 ) PseudoPot. # 1 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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 I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cd 12.00 112.41100 Cd( 1.00) I 7.00 126.90450 I( 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 ) ( 0 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) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 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) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 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) = ( -1 -1 0 ) ( 0 1 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) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -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 ) ( 0 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) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 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) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -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) = ( 1 1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 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= 314 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031847 k( 2) = ( 0.0116279 0.0067134 -0.0000000), wk = 0.0031847 k( 3) = ( 0.0232558 0.0134267 -0.0000000), wk = 0.0031847 k( 4) = ( 0.0348837 0.0201401 -0.0000000), wk = 0.0031847 k( 5) = ( 0.0465116 0.0268535 -0.0000000), wk = 0.0031847 k( 6) = ( 0.0581395 0.0335669 -0.0000000), wk = 0.0031847 k( 7) = ( 0.0697674 0.0402803 -0.0000000), wk = 0.0031847 k( 8) = ( 0.0813954 0.0469936 -0.0000000), wk = 0.0031847 k( 9) = ( 0.0930233 0.0537070 -0.0000000), wk = 0.0031847 k( 10) = ( 0.1046512 0.0604204 -0.0000000), wk = 0.0031847 k( 11) = ( 0.1162791 0.0671338 -0.0000000), wk = 0.0031847 k( 12) = ( 0.1279070 0.0738471 -0.0000000), wk = 0.0031847 k( 13) = ( 0.1395349 0.0805605 -0.0000000), wk = 0.0031847 k( 14) = ( 0.1511628 0.0872739 -0.0000000), wk = 0.0031847 k( 15) = ( 0.1627907 0.0939873 -0.0000000), wk = 0.0031847 k( 16) = ( 0.1744186 0.1007006 -0.0000000), wk = 0.0031847 k( 17) = ( 0.1860465 0.1074140 -0.0000000), wk = 0.0031847 k( 18) = ( 0.1976744 0.1141274 -0.0000000), wk = 0.0031847 k( 19) = ( 0.2093023 0.1208408 -0.0000000), wk = 0.0031847 k( 20) = ( 0.2209302 0.1275541 -0.0000000), wk = 0.0031847 k( 21) = ( 0.2325581 0.1342675 -0.0000000), wk = 0.0031847 k( 22) = ( 0.2441860 0.1409809 -0.0000000), wk = 0.0031847 k( 23) = ( 0.2558140 0.1476943 -0.0000000), wk = 0.0031847 k( 24) = ( 0.2674419 0.1544076 -0.0000000), wk = 0.0031847 k( 25) = ( 0.2790698 0.1611210 -0.0000000), wk = 0.0031847 k( 26) = ( 0.2906977 0.1678344 -0.0000000), wk = 0.0031847 k( 27) = ( 0.3023256 0.1745478 -0.0000000), wk = 0.0031847 k( 28) = ( 0.3139535 0.1812611 -0.0000000), wk = 0.0031847 k( 29) = ( 0.3255814 0.1879745 -0.0000000), wk = 0.0031847 k( 30) = ( 0.3372093 0.1946879 -0.0000000), wk = 0.0031847 k( 31) = ( 0.3488372 0.2014013 -0.0000000), wk = 0.0031847 k( 32) = ( 0.3604651 0.2081146 -0.0000000), wk = 0.0031847 k( 33) = ( 0.3720930 0.2148280 -0.0000000), wk = 0.0031847 k( 34) = ( 0.3837209 0.2215414 -0.0000000), wk = 0.0031847 k( 35) = ( 0.3953488 0.2282548 -0.0000000), wk = 0.0031847 k( 36) = ( 0.4069767 0.2349681 -0.0000000), wk = 0.0031847 k( 37) = ( 0.4186047 0.2416815 -0.0000000), wk = 0.0031847 k( 38) = ( 0.4302326 0.2483949 -0.0000000), wk = 0.0031847 k( 39) = ( 0.4418605 0.2551083 -0.0000000), wk = 0.0031847 k( 40) = ( 0.4534884 0.2618216 -0.0000000), wk = 0.0031847 k( 41) = ( 0.4651163 0.2685350 -0.0000000), wk = 0.0031847 k( 42) = ( 0.4767442 0.2752484 -0.0000000), wk = 0.0031847 k( 43) = ( 0.4883721 0.2819618 -0.0000000), wk = 0.0031847 k( 44) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0031847 k( 45) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0031847 k( 46) = ( 0.4933333 0.3002221 -0.0000000), wk = 0.0031847 k( 47) = ( 0.4866667 0.3117692 -0.0000000), wk = 0.0031847 k( 48) = ( 0.4800000 0.3233162 -0.0000000), wk = 0.0031847 k( 49) = ( 0.4733333 0.3348632 -0.0000000), wk = 0.0031847 k( 50) = ( 0.4666667 0.3464102 -0.0000000), wk = 0.0031847 k( 51) = ( 0.4600000 0.3579572 -0.0000000), wk = 0.0031847 k( 52) = ( 0.4533333 0.3695042 -0.0000000), wk = 0.0031847 k( 53) = ( 0.4466667 0.3810512 -0.0000000), wk = 0.0031847 k( 54) = ( 0.4400000 0.3925982 -0.0000000), wk = 0.0031847 k( 55) = ( 0.4333333 0.4041452 -0.0000000), wk = 0.0031847 k( 56) = ( 0.4266667 0.4156922 -0.0000000), wk = 0.0031847 k( 57) = ( 0.4200000 0.4272392 -0.0000000), wk = 0.0031847 k( 58) = ( 0.4133333 0.4387862 -0.0000000), wk = 0.0031847 k( 59) = ( 0.4066667 0.4503332 -0.0000000), wk = 0.0031847 k( 60) = ( 0.4000000 0.4618802 -0.0000000), wk = 0.0031847 k( 61) = ( 0.3933333 0.4734272 -0.0000000), wk = 0.0031847 k( 62) = ( 0.3866667 0.4849742 -0.0000000), wk = 0.0031847 k( 63) = ( 0.3800000 0.4965212 -0.0000000), wk = 0.0031847 k( 64) = ( 0.3733333 0.5080682 -0.0000000), wk = 0.0031847 k( 65) = ( 0.3666667 0.5196152 -0.0000000), wk = 0.0031847 k( 66) = ( 0.3600000 0.5311622 -0.0000000), wk = 0.0031847 k( 67) = ( 0.3533333 0.5427092 -0.0000000), wk = 0.0031847 k( 68) = ( 0.3466667 0.5542563 -0.0000000), wk = 0.0031847 k( 69) = ( 0.3400000 0.5658033 -0.0000000), wk = 0.0031847 k( 70) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0031847 k( 71) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0031847 k( 72) = ( 0.3266667 0.5658033 -0.0000000), wk = 0.0031847 k( 73) = ( 0.3200000 0.5542563 -0.0000000), wk = 0.0031847 k( 74) = ( 0.3133333 0.5427092 -0.0000000), wk = 0.0031847 k( 75) = ( 0.3066667 0.5311623 -0.0000000), wk = 0.0031847 k( 76) = ( 0.3000000 0.5196152 -0.0000000), wk = 0.0031847 k( 77) = ( 0.2933333 0.5080682 -0.0000000), wk = 0.0031847 k( 78) = ( 0.2866667 0.4965212 -0.0000000), wk = 0.0031847 k( 79) = ( 0.2800000 0.4849742 -0.0000000), wk = 0.0031847 k( 80) = ( 0.2733333 0.4734272 -0.0000000), wk = 0.0031847 k( 81) = ( 0.2666667 0.4618802 -0.0000000), wk = 0.0031847 k( 82) = ( 0.2600000 0.4503332 -0.0000000), wk = 0.0031847 k( 83) = ( 0.2533333 0.4387862 -0.0000000), wk = 0.0031847 k( 84) = ( 0.2466667 0.4272392 -0.0000000), wk = 0.0031847 k( 85) = ( 0.2400000 0.4156922 -0.0000000), wk = 0.0031847 k( 86) = ( 0.2333333 0.4041452 -0.0000000), wk = 0.0031847 k( 87) = ( 0.2266667 0.3925982 -0.0000000), wk = 0.0031847 k( 88) = ( 0.2200000 0.3810512 -0.0000000), wk = 0.0031847 k( 89) = ( 0.2133333 0.3695042 -0.0000000), wk = 0.0031847 k( 90) = ( 0.2066667 0.3579572 -0.0000000), wk = 0.0031847 k( 91) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0031847 k( 92) = ( 0.1933333 0.3348632 -0.0000000), wk = 0.0031847 k( 93) = ( 0.1866667 0.3233162 -0.0000000), wk = 0.0031847 k( 94) = ( 0.1800000 0.3117691 -0.0000000), wk = 0.0031847 k( 95) = ( 0.1733333 0.3002221 -0.0000000), wk = 0.0031847 k( 96) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0031847 k( 97) = ( 0.1600000 0.2771281 -0.0000000), wk = 0.0031847 k( 98) = ( 0.1533333 0.2655811 -0.0000000), wk = 0.0031847 k( 99) = ( 0.1466667 0.2540341 -0.0000000), wk = 0.0031847 k( 100) = ( 0.1400000 0.2424871 -0.0000000), wk = 0.0031847 k( 101) = ( 0.1333333 0.2309401 -0.0000000), wk = 0.0031847 k( 102) = ( 0.1266667 0.2193931 -0.0000000), wk = 0.0031847 k( 103) = ( 0.1200000 0.2078461 -0.0000000), wk = 0.0031847 k( 104) = ( 0.1133333 0.1962991 -0.0000000), wk = 0.0031847 k( 105) = ( 0.1066667 0.1847521 -0.0000000), wk = 0.0031847 k( 106) = ( 0.1000000 0.1732051 -0.0000000), wk = 0.0031847 k( 107) = ( 0.0933333 0.1616581 -0.0000000), wk = 0.0031847 k( 108) = ( 0.0866667 0.1501111 -0.0000000), wk = 0.0031847 k( 109) = ( 0.0800000 0.1385641 -0.0000000), wk = 0.0031847 k( 110) = ( 0.0733333 0.1270171 -0.0000000), wk = 0.0031847 k( 111) = ( 0.0666667 0.1154701 -0.0000000), wk = 0.0031847 k( 112) = ( 0.0600000 0.1039230 -0.0000000), wk = 0.0031847 k( 113) = ( 0.0533333 0.0923760 -0.0000000), wk = 0.0031847 k( 114) = ( 0.0466667 0.0808290 -0.0000000), wk = 0.0031847 k( 115) = ( 0.0400000 0.0692820 -0.0000000), wk = 0.0031847 k( 116) = ( 0.0333333 0.0577350 -0.0000000), wk = 0.0031847 k( 117) = ( 0.0266667 0.0461880 -0.0000000), wk = 0.0031847 k( 118) = ( 0.0200000 0.0346410 -0.0000000), wk = 0.0031847 k( 119) = ( 0.0133333 0.0230940 -0.0000000), wk = 0.0031847 k( 120) = ( 0.0066667 0.0115470 -0.0000000), wk = 0.0031847 k( 121) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031847 k( 122) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031847 k( 123) = ( 0.0000000 0.0000000 0.0134856), wk = 0.0031847 k( 124) = ( 0.0000000 0.0000000 0.0269712), wk = 0.0031847 k( 125) = ( 0.0000000 0.0000000 0.0404567), wk = 0.0031847 k( 126) = ( 0.0000000 0.0000000 0.0539423), wk = 0.0031847 k( 127) = ( 0.0000000 0.0000000 0.0674279), wk = 0.0031847 k( 128) = ( 0.0000000 0.0000000 0.0809135), wk = 0.0031847 k( 129) = ( 0.0000000 0.0000000 0.0943990), wk = 0.0031847 k( 130) = ( 0.0000000 0.0000000 0.1078846), wk = 0.0031847 k( 131) = ( 0.0000000 0.0000000 0.1213702), wk = 0.0031847 k( 132) = ( 0.0000000 0.0000000 0.1348558), wk = 0.0031847 k( 133) = ( 0.0000000 0.0000000 0.1483413), wk = 0.0031847 k( 134) = ( 0.0000000 0.0000000 0.1618269), wk = 0.0031847 k( 135) = ( 0.0000000 0.0000000 0.1753125), wk = 0.0031847 k( 136) = ( 0.0000000 0.0000000 0.1887981), wk = 0.0031847 k( 137) = ( 0.0000000 0.0000000 0.2022836), wk = 0.0031847 k( 138) = ( 0.0000000 0.0000000 0.2157692), wk = 0.0031847 k( 139) = ( 0.0000000 0.0000000 0.2292548), wk = 0.0031847 k( 140) = ( 0.0000000 0.0000000 0.2427404), wk = 0.0031847 k( 141) = ( 0.0000000 0.0000000 0.2562259), wk = 0.0031847 k( 142) = ( 0.0000000 0.0000000 0.2697115), wk = 0.0031847 k( 143) = ( 0.0000000 0.0000000 0.2831971), wk = 0.0031847 k( 144) = ( 0.0000000 0.0000000 0.2966827), wk = 0.0031847 k( 145) = ( 0.0000000 0.0000000 0.3101683), wk = 0.0031847 k( 146) = ( 0.0000000 0.0000000 0.3101683), wk = 0.0031847 k( 147) = ( 0.0116279 0.0067134 0.3101683), wk = 0.0031847 k( 148) = ( 0.0232558 0.0134267 0.3101683), wk = 0.0031847 k( 149) = ( 0.0348837 0.0201401 0.3101683), wk = 0.0031847 k( 150) = ( 0.0465116 0.0268535 0.3101683), wk = 0.0031847 k( 151) = ( 0.0581395 0.0335669 0.3101683), wk = 0.0031847 k( 152) = ( 0.0697674 0.0402803 0.3101683), wk = 0.0031847 k( 153) = ( 0.0813954 0.0469936 0.3101683), wk = 0.0031847 k( 154) = ( 0.0930233 0.0537070 0.3101683), wk = 0.0031847 k( 155) = ( 0.1046512 0.0604204 0.3101683), wk = 0.0031847 k( 156) = ( 0.1162791 0.0671338 0.3101683), wk = 0.0031847 k( 157) = ( 0.1279070 0.0738471 0.3101683), wk = 0.0031847 k( 158) = ( 0.1395349 0.0805605 0.3101683), wk = 0.0031847 k( 159) = ( 0.1511628 0.0872739 0.3101683), wk = 0.0031847 k( 160) = ( 0.1627907 0.0939873 0.3101683), wk = 0.0031847 k( 161) = ( 0.1744186 0.1007006 0.3101683), wk = 0.0031847 k( 162) = ( 0.1860465 0.1074140 0.3101683), wk = 0.0031847 k( 163) = ( 0.1976744 0.1141274 0.3101683), wk = 0.0031847 k( 164) = ( 0.2093023 0.1208408 0.3101683), wk = 0.0031847 k( 165) = ( 0.2209302 0.1275541 0.3101683), wk = 0.0031847 k( 166) = ( 0.2325581 0.1342675 0.3101683), wk = 0.0031847 k( 167) = ( 0.2441860 0.1409809 0.3101683), wk = 0.0031847 k( 168) = ( 0.2558140 0.1476943 0.3101683), wk = 0.0031847 k( 169) = ( 0.2674419 0.1544076 0.3101683), wk = 0.0031847 k( 170) = ( 0.2790698 0.1611210 0.3101683), wk = 0.0031847 k( 171) = ( 0.2906977 0.1678344 0.3101683), wk = 0.0031847 k( 172) = ( 0.3023256 0.1745478 0.3101683), wk = 0.0031847 k( 173) = ( 0.3139535 0.1812611 0.3101683), wk = 0.0031847 k( 174) = ( 0.3255814 0.1879745 0.3101683), wk = 0.0031847 k( 175) = ( 0.3372093 0.1946879 0.3101683), wk = 0.0031847 k( 176) = ( 0.3488372 0.2014013 0.3101683), wk = 0.0031847 k( 177) = ( 0.3604651 0.2081146 0.3101683), wk = 0.0031847 k( 178) = ( 0.3720930 0.2148280 0.3101683), wk = 0.0031847 k( 179) = ( 0.3837209 0.2215414 0.3101683), wk = 0.0031847 k( 180) = ( 0.3953488 0.2282548 0.3101683), wk = 0.0031847 k( 181) = ( 0.4069767 0.2349681 0.3101683), wk = 0.0031847 k( 182) = ( 0.4186047 0.2416815 0.3101683), wk = 0.0031847 k( 183) = ( 0.4302326 0.2483949 0.3101683), wk = 0.0031847 k( 184) = ( 0.4418605 0.2551083 0.3101683), wk = 0.0031847 k( 185) = ( 0.4534884 0.2618216 0.3101683), wk = 0.0031847 k( 186) = ( 0.4651163 0.2685350 0.3101683), wk = 0.0031847 k( 187) = ( 0.4767442 0.2752484 0.3101683), wk = 0.0031847 k( 188) = ( 0.4883721 0.2819618 0.3101683), wk = 0.0031847 k( 189) = ( 0.5000000 0.2886751 0.3101683), wk = 0.0031847 k( 190) = ( 0.5000000 0.2886751 0.3101683), wk = 0.0031847 k( 191) = ( 0.4933333 0.3002221 0.3101683), wk = 0.0031847 k( 192) = ( 0.4866667 0.3117692 0.3101683), wk = 0.0031847 k( 193) = ( 0.4800000 0.3233162 0.3101683), wk = 0.0031847 k( 194) = ( 0.4733333 0.3348632 0.3101683), wk = 0.0031847 k( 195) = ( 0.4666667 0.3464102 0.3101683), wk = 0.0031847 k( 196) = ( 0.4600000 0.3579572 0.3101683), wk = 0.0031847 k( 197) = ( 0.4533333 0.3695042 0.3101683), wk = 0.0031847 k( 198) = ( 0.4466667 0.3810512 0.3101683), wk = 0.0031847 k( 199) = ( 0.4400000 0.3925982 0.3101683), wk = 0.0031847 k( 200) = ( 0.4333333 0.4041452 0.3101683), wk = 0.0031847 k( 201) = ( 0.4266667 0.4156922 0.3101683), wk = 0.0031847 k( 202) = ( 0.4200000 0.4272392 0.3101683), wk = 0.0031847 k( 203) = ( 0.4133333 0.4387862 0.3101683), wk = 0.0031847 k( 204) = ( 0.4066667 0.4503332 0.3101683), wk = 0.0031847 k( 205) = ( 0.4000000 0.4618802 0.3101683), wk = 0.0031847 k( 206) = ( 0.3933333 0.4734272 0.3101683), wk = 0.0031847 k( 207) = ( 0.3866667 0.4849742 0.3101683), wk = 0.0031847 k( 208) = ( 0.3800000 0.4965212 0.3101683), wk = 0.0031847 k( 209) = ( 0.3733333 0.5080682 0.3101683), wk = 0.0031847 k( 210) = ( 0.3666667 0.5196152 0.3101683), wk = 0.0031847 k( 211) = ( 0.3600000 0.5311622 0.3101683), wk = 0.0031847 k( 212) = ( 0.3533333 0.5427092 0.3101683), wk = 0.0031847 k( 213) = ( 0.3466667 0.5542563 0.3101683), wk = 0.0031847 k( 214) = ( 0.3400000 0.5658033 0.3101683), wk = 0.0031847 k( 215) = ( 0.3333333 0.5773503 0.3101683), wk = 0.0031847 k( 216) = ( 0.3333333 0.5773503 0.3101683), wk = 0.0031847 k( 217) = ( 0.3266667 0.5658033 0.3101683), wk = 0.0031847 k( 218) = ( 0.3200000 0.5542563 0.3101683), wk = 0.0031847 k( 219) = ( 0.3133333 0.5427092 0.3101683), wk = 0.0031847 k( 220) = ( 0.3066667 0.5311623 0.3101683), wk = 0.0031847 k( 221) = ( 0.3000000 0.5196152 0.3101683), wk = 0.0031847 k( 222) = ( 0.2933333 0.5080682 0.3101683), wk = 0.0031847 k( 223) = ( 0.2866667 0.4965212 0.3101683), wk = 0.0031847 k( 224) = ( 0.2800000 0.4849742 0.3101683), wk = 0.0031847 k( 225) = ( 0.2733333 0.4734272 0.3101683), wk = 0.0031847 k( 226) = ( 0.2666667 0.4618802 0.3101683), wk = 0.0031847 k( 227) = ( 0.2600000 0.4503332 0.3101683), wk = 0.0031847 k( 228) = ( 0.2533333 0.4387862 0.3101683), wk = 0.0031847 k( 229) = ( 0.2466667 0.4272392 0.3101683), wk = 0.0031847 k( 230) = ( 0.2400000 0.4156922 0.3101683), wk = 0.0031847 k( 231) = ( 0.2333333 0.4041452 0.3101683), wk = 0.0031847 k( 232) = ( 0.2266667 0.3925982 0.3101683), wk = 0.0031847 k( 233) = ( 0.2200000 0.3810512 0.3101683), wk = 0.0031847 k( 234) = ( 0.2133333 0.3695042 0.3101683), wk = 0.0031847 k( 235) = ( 0.2066667 0.3579572 0.3101683), wk = 0.0031847 k( 236) = ( 0.2000000 0.3464102 0.3101683), wk = 0.0031847 k( 237) = ( 0.1933333 0.3348632 0.3101683), wk = 0.0031847 k( 238) = ( 0.1866667 0.3233162 0.3101683), wk = 0.0031847 k( 239) = ( 0.1800000 0.3117691 0.3101683), wk = 0.0031847 k( 240) = ( 0.1733333 0.3002221 0.3101683), wk = 0.0031847 k( 241) = ( 0.1666667 0.2886751 0.3101683), wk = 0.0031847 k( 242) = ( 0.1600000 0.2771281 0.3101683), wk = 0.0031847 k( 243) = ( 0.1533333 0.2655811 0.3101683), wk = 0.0031847 k( 244) = ( 0.1466667 0.2540341 0.3101683), wk = 0.0031847 k( 245) = ( 0.1400000 0.2424871 0.3101683), wk = 0.0031847 k( 246) = ( 0.1333333 0.2309401 0.3101683), wk = 0.0031847 k( 247) = ( 0.1266667 0.2193931 0.3101683), wk = 0.0031847 k( 248) = ( 0.1200000 0.2078461 0.3101683), wk = 0.0031847 k( 249) = ( 0.1133333 0.1962991 0.3101683), wk = 0.0031847 k( 250) = ( 0.1066667 0.1847521 0.3101683), wk = 0.0031847 k( 251) = ( 0.1000000 0.1732051 0.3101683), wk = 0.0031847 k( 252) = ( 0.0933333 0.1616581 0.3101683), wk = 0.0031847 k( 253) = ( 0.0866667 0.1501111 0.3101683), wk = 0.0031847 k( 254) = ( 0.0800000 0.1385641 0.3101683), wk = 0.0031847 k( 255) = ( 0.0733333 0.1270171 0.3101683), wk = 0.0031847 k( 256) = ( 0.0666667 0.1154701 0.3101683), wk = 0.0031847 k( 257) = ( 0.0600000 0.1039230 0.3101683), wk = 0.0031847 k( 258) = ( 0.0533333 0.0923760 0.3101683), wk = 0.0031847 k( 259) = ( 0.0466667 0.0808290 0.3101683), wk = 0.0031847 k( 260) = ( 0.0400000 0.0692820 0.3101683), wk = 0.0031847 k( 261) = ( 0.0333333 0.0577350 0.3101683), wk = 0.0031847 k( 262) = ( 0.0266667 0.0461880 0.3101683), wk = 0.0031847 k( 263) = ( 0.0200000 0.0346410 0.3101683), wk = 0.0031847 k( 264) = ( 0.0133333 0.0230940 0.3101683), wk = 0.0031847 k( 265) = ( 0.0066667 0.0115470 0.3101683), wk = 0.0031847 k( 266) = ( 0.0000000 0.0000000 0.3101683), wk = 0.0031847 k( 267) = ( 0.5000000 0.2886751 0.3101683), wk = 0.0031847 k( 268) = ( 0.5000000 0.2886751 0.2966827), wk = 0.0031847 k( 269) = ( 0.5000000 0.2886751 0.2831971), wk = 0.0031847 k( 270) = ( 0.5000000 0.2886751 0.2697115), wk = 0.0031847 k( 271) = ( 0.5000000 0.2886751 0.2562259), wk = 0.0031847 k( 272) = ( 0.5000000 0.2886751 0.2427404), wk = 0.0031847 k( 273) = ( 0.5000000 0.2886751 0.2292548), wk = 0.0031847 k( 274) = ( 0.5000000 0.2886751 0.2157692), wk = 0.0031847 k( 275) = ( 0.5000000 0.2886751 0.2022836), wk = 0.0031847 k( 276) = ( 0.5000000 0.2886751 0.1887981), wk = 0.0031847 k( 277) = ( 0.5000000 0.2886751 0.1753125), wk = 0.0031847 k( 278) = ( 0.5000000 0.2886751 0.1618269), wk = 0.0031847 k( 279) = ( 0.5000000 0.2886751 0.1483413), wk = 0.0031847 k( 280) = ( 0.5000000 0.2886751 0.1348558), wk = 0.0031847 k( 281) = ( 0.5000000 0.2886751 0.1213702), wk = 0.0031847 k( 282) = ( 0.5000000 0.2886751 0.1078846), wk = 0.0031847 k( 283) = ( 0.5000000 0.2886751 0.0943990), wk = 0.0031847 k( 284) = ( 0.5000000 0.2886751 0.0809135), wk = 0.0031847 k( 285) = ( 0.5000000 0.2886751 0.0674279), wk = 0.0031847 k( 286) = ( 0.5000000 0.2886751 0.0539423), wk = 0.0031847 k( 287) = ( 0.5000000 0.2886751 0.0404567), wk = 0.0031847 k( 288) = ( 0.5000000 0.2886751 0.0269712), wk = 0.0031847 k( 289) = ( 0.5000000 0.2886751 0.0134856), wk = 0.0031847 k( 290) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0031847 k( 291) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0031847 k( 292) = ( 0.3333333 0.5773503 0.0134856), wk = 0.0031847 k( 293) = ( 0.3333333 0.5773503 0.0269712), wk = 0.0031847 k( 294) = ( 0.3333333 0.5773503 0.0404567), wk = 0.0031847 k( 295) = ( 0.3333333 0.5773503 0.0539423), wk = 0.0031847 k( 296) = ( 0.3333333 0.5773503 0.0674279), wk = 0.0031847 k( 297) = ( 0.3333333 0.5773503 0.0809135), wk = 0.0031847 k( 298) = ( 0.3333333 0.5773503 0.0943990), wk = 0.0031847 k( 299) = ( 0.3333333 0.5773503 0.1078846), wk = 0.0031847 k( 300) = ( 0.3333333 0.5773503 0.1213702), wk = 0.0031847 k( 301) = ( 0.3333333 0.5773503 0.1348558), wk = 0.0031847 k( 302) = ( 0.3333333 0.5773503 0.1483413), wk = 0.0031847 k( 303) = ( 0.3333333 0.5773503 0.1618269), wk = 0.0031847 k( 304) = ( 0.3333333 0.5773503 0.1753125), wk = 0.0031847 k( 305) = ( 0.3333333 0.5773503 0.1887981), wk = 0.0031847 k( 306) = ( 0.3333333 0.5773503 0.2022836), wk = 0.0031847 k( 307) = ( 0.3333333 0.5773503 0.2157692), wk = 0.0031847 k( 308) = ( 0.3333333 0.5773503 0.2292548), wk = 0.0031847 k( 309) = ( 0.3333333 0.5773503 0.2427404), wk = 0.0031847 k( 310) = ( 0.3333333 0.5773503 0.2562259), wk = 0.0031847 k( 311) = ( 0.3333333 0.5773503 0.2697115), wk = 0.0031847 k( 312) = ( 0.3333333 0.5773503 0.2831971), wk = 0.0031847 k( 313) = ( 0.3333333 0.5773503 0.2966827), wk = 0.0031847 k( 314) = ( 0.3333333 0.5773503 0.3101683), wk = 0.0031847 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031847 k( 2) = ( 0.0116279 -0.0000000 0.0000000), wk = 0.0031847 k( 3) = ( 0.0232558 -0.0000000 -0.0000000), wk = 0.0031847 k( 4) = ( 0.0348837 0.0000000 -0.0000000), wk = 0.0031847 k( 5) = ( 0.0465116 -0.0000000 -0.0000000), wk = 0.0031847 k( 6) = ( 0.0581395 -0.0000000 -0.0000000), wk = 0.0031847 k( 7) = ( 0.0697674 0.0000000 -0.0000000), wk = 0.0031847 k( 8) = ( 0.0813954 -0.0000000 -0.0000000), wk = 0.0031847 k( 9) = ( 0.0930233 -0.0000000 -0.0000000), wk = 0.0031847 k( 10) = ( 0.1046512 -0.0000000 0.0000000), wk = 0.0031847 k( 11) = ( 0.1162791 -0.0000000 0.0000000), wk = 0.0031847 k( 12) = ( 0.1279070 0.0000000 -0.0000000), wk = 0.0031847 k( 13) = ( 0.1395349 0.0000000 -0.0000000), wk = 0.0031847 k( 14) = ( 0.1511628 0.0000000 -0.0000000), wk = 0.0031847 k( 15) = ( 0.1627907 -0.0000000 -0.0000000), wk = 0.0031847 k( 16) = ( 0.1744186 -0.0000000 -0.0000000), wk = 0.0031847 k( 17) = ( 0.1860465 -0.0000000 -0.0000000), wk = 0.0031847 k( 18) = ( 0.1976744 0.0000000 -0.0000000), wk = 0.0031847 k( 19) = ( 0.2093023 -0.0000000 0.0000000), wk = 0.0031847 k( 20) = ( 0.2209302 0.0000000 0.0000000), wk = 0.0031847 k( 21) = ( 0.2325581 -0.0000000 0.0000000), wk = 0.0031847 k( 22) = ( 0.2441860 -0.0000000 -0.0000000), wk = 0.0031847 k( 23) = ( 0.2558140 0.0000000 -0.0000000), wk = 0.0031847 k( 24) = ( 0.2674419 0.0000000 -0.0000000), wk = 0.0031847 k( 25) = ( 0.2790698 -0.0000000 -0.0000000), wk = 0.0031847 k( 26) = ( 0.2906977 -0.0000000 -0.0000000), wk = 0.0031847 k( 27) = ( 0.3023256 0.0000000 -0.0000000), wk = 0.0031847 k( 28) = ( 0.3139535 0.0000000 0.0000000), wk = 0.0031847 k( 29) = ( 0.3255814 -0.0000000 -0.0000000), wk = 0.0031847 k( 30) = ( 0.3372093 -0.0000000 0.0000000), wk = 0.0031847 k( 31) = ( 0.3488372 -0.0000000 -0.0000000), wk = 0.0031847 k( 32) = ( 0.3604651 0.0000000 0.0000000), wk = 0.0031847 k( 33) = ( 0.3720930 -0.0000000 -0.0000000), wk = 0.0031847 k( 34) = ( 0.3837209 0.0000000 0.0000000), wk = 0.0031847 k( 35) = ( 0.3953488 0.0000000 -0.0000000), wk = 0.0031847 k( 36) = ( 0.4069767 0.0000000 -0.0000000), wk = 0.0031847 k( 37) = ( 0.4186047 0.0000000 -0.0000000), wk = 0.0031847 k( 38) = ( 0.4302326 -0.0000000 -0.0000000), wk = 0.0031847 k( 39) = ( 0.4418605 0.0000000 0.0000000), wk = 0.0031847 k( 40) = ( 0.4534884 -0.0000000 0.0000000), wk = 0.0031847 k( 41) = ( 0.4651163 -0.0000000 0.0000000), wk = 0.0031847 k( 42) = ( 0.4767442 -0.0000000 -0.0000000), wk = 0.0031847 k( 43) = ( 0.4883721 -0.0000000 0.0000000), wk = 0.0031847 k( 44) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0031847 k( 45) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0031847 k( 46) = ( 0.4933333 0.0133333 -0.0000000), wk = 0.0031847 k( 47) = ( 0.4866667 0.0266667 -0.0000000), wk = 0.0031847 k( 48) = ( 0.4800000 0.0400000 -0.0000000), wk = 0.0031847 k( 49) = ( 0.4733333 0.0533333 -0.0000000), wk = 0.0031847 k( 50) = ( 0.4666667 0.0666667 -0.0000000), wk = 0.0031847 k( 51) = ( 0.4600000 0.0800000 -0.0000000), wk = 0.0031847 k( 52) = ( 0.4533333 0.0933333 -0.0000000), wk = 0.0031847 k( 53) = ( 0.4466667 0.1066667 0.0000000), wk = 0.0031847 k( 54) = ( 0.4400000 0.1200000 0.0000000), wk = 0.0031847 k( 55) = ( 0.4333333 0.1333333 -0.0000000), wk = 0.0031847 k( 56) = ( 0.4266667 0.1466667 -0.0000000), wk = 0.0031847 k( 57) = ( 0.4200000 0.1600000 -0.0000000), wk = 0.0031847 k( 58) = ( 0.4133333 0.1733333 -0.0000000), wk = 0.0031847 k( 59) = ( 0.4066667 0.1866667 -0.0000000), wk = 0.0031847 k( 60) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0031847 k( 61) = ( 0.3933333 0.2133333 -0.0000000), wk = 0.0031847 k( 62) = ( 0.3866667 0.2266667 -0.0000000), wk = 0.0031847 k( 63) = ( 0.3800000 0.2400000 0.0000000), wk = 0.0031847 k( 64) = ( 0.3733333 0.2533333 -0.0000000), wk = 0.0031847 k( 65) = ( 0.3666667 0.2666667 0.0000000), wk = 0.0031847 k( 66) = ( 0.3600000 0.2800000 -0.0000000), wk = 0.0031847 k( 67) = ( 0.3533333 0.2933333 -0.0000000), wk = 0.0031847 k( 68) = ( 0.3466667 0.3066667 -0.0000000), wk = 0.0031847 k( 69) = ( 0.3400000 0.3200000 -0.0000000), wk = 0.0031847 k( 70) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0031847 k( 71) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0031847 k( 72) = ( 0.3266667 0.3266667 -0.0000000), wk = 0.0031847 k( 73) = ( 0.3200000 0.3200000 -0.0000000), wk = 0.0031847 k( 74) = ( 0.3133333 0.3133333 -0.0000000), wk = 0.0031847 k( 75) = ( 0.3066667 0.3066667 -0.0000000), wk = 0.0031847 k( 76) = ( 0.3000000 0.3000000 -0.0000000), wk = 0.0031847 k( 77) = ( 0.2933333 0.2933333 -0.0000000), wk = 0.0031847 k( 78) = ( 0.2866667 0.2866667 -0.0000000), wk = 0.0031847 k( 79) = ( 0.2800000 0.2800000 -0.0000000), wk = 0.0031847 k( 80) = ( 0.2733333 0.2733333 -0.0000000), wk = 0.0031847 k( 81) = ( 0.2666667 0.2666667 -0.0000000), wk = 0.0031847 k( 82) = ( 0.2600000 0.2600000 -0.0000000), wk = 0.0031847 k( 83) = ( 0.2533333 0.2533333 0.0000000), wk = 0.0031847 k( 84) = ( 0.2466667 0.2466667 -0.0000000), wk = 0.0031847 k( 85) = ( 0.2400000 0.2400000 -0.0000000), wk = 0.0031847 k( 86) = ( 0.2333333 0.2333333 0.0000000), wk = 0.0031847 k( 87) = ( 0.2266667 0.2266667 -0.0000000), wk = 0.0031847 k( 88) = ( 0.2200000 0.2200000 0.0000000), wk = 0.0031847 k( 89) = ( 0.2133333 0.2133333 -0.0000000), wk = 0.0031847 k( 90) = ( 0.2066667 0.2066667 -0.0000000), wk = 0.0031847 k( 91) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0031847 k( 92) = ( 0.1933333 0.1933333 -0.0000000), wk = 0.0031847 k( 93) = ( 0.1866667 0.1866667 0.0000000), wk = 0.0031847 k( 94) = ( 0.1800000 0.1800000 -0.0000000), wk = 0.0031847 k( 95) = ( 0.1733333 0.1733333 -0.0000000), wk = 0.0031847 k( 96) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0031847 k( 97) = ( 0.1600000 0.1600000 -0.0000000), wk = 0.0031847 k( 98) = ( 0.1533333 0.1533333 -0.0000000), wk = 0.0031847 k( 99) = ( 0.1466667 0.1466667 -0.0000000), wk = 0.0031847 k( 100) = ( 0.1400000 0.1400000 -0.0000000), wk = 0.0031847 k( 101) = ( 0.1333333 0.1333333 -0.0000000), wk = 0.0031847 k( 102) = ( 0.1266667 0.1266667 -0.0000000), wk = 0.0031847 k( 103) = ( 0.1200000 0.1200000 -0.0000000), wk = 0.0031847 k( 104) = ( 0.1133333 0.1133333 -0.0000000), wk = 0.0031847 k( 105) = ( 0.1066667 0.1066667 -0.0000000), wk = 0.0031847 k( 106) = ( 0.1000000 0.1000000 0.0000000), wk = 0.0031847 k( 107) = ( 0.0933333 0.0933333 0.0000000), wk = 0.0031847 k( 108) = ( 0.0866667 0.0866667 -0.0000000), wk = 0.0031847 k( 109) = ( 0.0800000 0.0800000 -0.0000000), wk = 0.0031847 k( 110) = ( 0.0733333 0.0733333 -0.0000000), wk = 0.0031847 k( 111) = ( 0.0666667 0.0666667 -0.0000000), wk = 0.0031847 k( 112) = ( 0.0600000 0.0600000 -0.0000000), wk = 0.0031847 k( 113) = ( 0.0533333 0.0533333 0.0000000), wk = 0.0031847 k( 114) = ( 0.0466667 0.0466667 -0.0000000), wk = 0.0031847 k( 115) = ( 0.0400000 0.0400000 -0.0000000), wk = 0.0031847 k( 116) = ( 0.0333333 0.0333333 -0.0000000), wk = 0.0031847 k( 117) = ( 0.0266667 0.0266667 -0.0000000), wk = 0.0031847 k( 118) = ( 0.0200000 0.0200000 -0.0000000), wk = 0.0031847 k( 119) = ( 0.0133333 0.0133333 0.0000000), wk = 0.0031847 k( 120) = ( 0.0066667 0.0066667 -0.0000000), wk = 0.0031847 k( 121) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031847 k( 122) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031847 k( 123) = ( 0.0000000 0.0000000 0.0217391), wk = 0.0031847 k( 124) = ( 0.0000000 0.0000000 0.0434783), wk = 0.0031847 k( 125) = ( 0.0000000 0.0000000 0.0652174), wk = 0.0031847 k( 126) = ( 0.0000000 0.0000000 0.0869565), wk = 0.0031847 k( 127) = ( 0.0000000 0.0000000 0.1086957), wk = 0.0031847 k( 128) = ( 0.0000000 0.0000000 0.1304348), wk = 0.0031847 k( 129) = ( 0.0000000 0.0000000 0.1521739), wk = 0.0031847 k( 130) = ( 0.0000000 0.0000000 0.1739130), wk = 0.0031847 k( 131) = ( 0.0000000 0.0000000 0.1956522), wk = 0.0031847 k( 132) = ( 0.0000000 0.0000000 0.2173913), wk = 0.0031847 k( 133) = ( 0.0000000 0.0000000 0.2391304), wk = 0.0031847 k( 134) = ( 0.0000000 0.0000000 0.2608696), wk = 0.0031847 k( 135) = ( 0.0000000 0.0000000 0.2826087), wk = 0.0031847 k( 136) = ( 0.0000000 0.0000000 0.3043478), wk = 0.0031847 k( 137) = ( 0.0000000 0.0000000 0.3260870), wk = 0.0031847 k( 138) = ( 0.0000000 0.0000000 0.3478261), wk = 0.0031847 k( 139) = ( 0.0000000 0.0000000 0.3695652), wk = 0.0031847 k( 140) = ( 0.0000000 0.0000000 0.3913044), wk = 0.0031847 k( 141) = ( 0.0000000 0.0000000 0.4130435), wk = 0.0031847 k( 142) = ( 0.0000000 0.0000000 0.4347826), wk = 0.0031847 k( 143) = ( 0.0000000 0.0000000 0.4565217), wk = 0.0031847 k( 144) = ( 0.0000000 0.0000000 0.4782609), wk = 0.0031847 k( 145) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0031847 k( 146) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0031847 k( 147) = ( 0.0116279 -0.0000000 0.5000000), wk = 0.0031847 k( 148) = ( 0.0232558 -0.0000000 0.5000000), wk = 0.0031847 k( 149) = ( 0.0348837 0.0000000 0.5000000), wk = 0.0031847 k( 150) = ( 0.0465116 -0.0000000 0.5000000), wk = 0.0031847 k( 151) = ( 0.0581395 -0.0000000 0.5000000), wk = 0.0031847 k( 152) = ( 0.0697674 0.0000000 0.5000000), wk = 0.0031847 k( 153) = ( 0.0813954 -0.0000000 0.5000000), wk = 0.0031847 k( 154) = ( 0.0930233 -0.0000000 0.5000000), wk = 0.0031847 k( 155) = ( 0.1046512 -0.0000000 0.5000000), wk = 0.0031847 k( 156) = ( 0.1162791 -0.0000000 0.5000000), wk = 0.0031847 k( 157) = ( 0.1279070 0.0000000 0.5000000), wk = 0.0031847 k( 158) = ( 0.1395349 0.0000000 0.5000000), wk = 0.0031847 k( 159) = ( 0.1511628 0.0000000 0.5000000), wk = 0.0031847 k( 160) = ( 0.1627907 -0.0000000 0.5000000), wk = 0.0031847 k( 161) = ( 0.1744186 -0.0000000 0.5000000), wk = 0.0031847 k( 162) = ( 0.1860465 -0.0000000 0.5000000), wk = 0.0031847 k( 163) = ( 0.1976744 0.0000000 0.5000000), wk = 0.0031847 k( 164) = ( 0.2093023 -0.0000000 0.5000000), wk = 0.0031847 k( 165) = ( 0.2209302 0.0000000 0.5000000), wk = 0.0031847 k( 166) = ( 0.2325581 -0.0000000 0.5000000), wk = 0.0031847 k( 167) = ( 0.2441860 -0.0000000 0.5000000), wk = 0.0031847 k( 168) = ( 0.2558140 0.0000000 0.5000000), wk = 0.0031847 k( 169) = ( 0.2674419 0.0000000 0.5000000), wk = 0.0031847 k( 170) = ( 0.2790698 -0.0000000 0.5000000), wk = 0.0031847 k( 171) = ( 0.2906977 -0.0000000 0.5000000), wk = 0.0031847 k( 172) = ( 0.3023256 0.0000000 0.5000000), wk = 0.0031847 k( 173) = ( 0.3139535 0.0000000 0.5000000), wk = 0.0031847 k( 174) = ( 0.3255814 -0.0000000 0.5000000), wk = 0.0031847 k( 175) = ( 0.3372093 -0.0000000 0.5000000), wk = 0.0031847 k( 176) = ( 0.3488372 -0.0000000 0.5000000), wk = 0.0031847 k( 177) = ( 0.3604651 0.0000000 0.5000000), wk = 0.0031847 k( 178) = ( 0.3720930 -0.0000000 0.5000000), wk = 0.0031847 k( 179) = ( 0.3837209 0.0000000 0.5000000), wk = 0.0031847 k( 180) = ( 0.3953488 0.0000000 0.5000000), wk = 0.0031847 k( 181) = ( 0.4069767 0.0000000 0.5000000), wk = 0.0031847 k( 182) = ( 0.4186047 0.0000000 0.5000000), wk = 0.0031847 k( 183) = ( 0.4302326 -0.0000000 0.5000000), wk = 0.0031847 k( 184) = ( 0.4418605 0.0000000 0.5000000), wk = 0.0031847 k( 185) = ( 0.4534884 -0.0000000 0.5000000), wk = 0.0031847 k( 186) = ( 0.4651163 -0.0000000 0.5000000), wk = 0.0031847 k( 187) = ( 0.4767442 -0.0000000 0.5000000), wk = 0.0031847 k( 188) = ( 0.4883721 -0.0000000 0.5000000), wk = 0.0031847 k( 189) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0031847 k( 190) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0031847 k( 191) = ( 0.4933333 0.0133333 0.5000000), wk = 0.0031847 k( 192) = ( 0.4866667 0.0266667 0.5000000), wk = 0.0031847 k( 193) = ( 0.4800000 0.0400000 0.5000000), wk = 0.0031847 k( 194) = ( 0.4733333 0.0533333 0.5000000), wk = 0.0031847 k( 195) = ( 0.4666667 0.0666667 0.5000000), wk = 0.0031847 k( 196) = ( 0.4600000 0.0800000 0.5000000), wk = 0.0031847 k( 197) = ( 0.4533333 0.0933333 0.5000000), wk = 0.0031847 k( 198) = ( 0.4466667 0.1066667 0.5000000), wk = 0.0031847 k( 199) = ( 0.4400000 0.1200000 0.5000000), wk = 0.0031847 k( 200) = ( 0.4333333 0.1333333 0.5000000), wk = 0.0031847 k( 201) = ( 0.4266667 0.1466667 0.5000000), wk = 0.0031847 k( 202) = ( 0.4200000 0.1600000 0.5000000), wk = 0.0031847 k( 203) = ( 0.4133333 0.1733333 0.5000000), wk = 0.0031847 k( 204) = ( 0.4066667 0.1866667 0.5000000), wk = 0.0031847 k( 205) = ( 0.4000000 0.2000000 0.5000000), wk = 0.0031847 k( 206) = ( 0.3933333 0.2133333 0.5000000), wk = 0.0031847 k( 207) = ( 0.3866667 0.2266667 0.5000000), wk = 0.0031847 k( 208) = ( 0.3800000 0.2400000 0.5000000), wk = 0.0031847 k( 209) = ( 0.3733333 0.2533333 0.5000000), wk = 0.0031847 k( 210) = ( 0.3666667 0.2666667 0.5000000), wk = 0.0031847 k( 211) = ( 0.3600000 0.2800000 0.5000000), wk = 0.0031847 k( 212) = ( 0.3533333 0.2933333 0.5000000), wk = 0.0031847 k( 213) = ( 0.3466667 0.3066667 0.5000000), wk = 0.0031847 k( 214) = ( 0.3400000 0.3200000 0.5000000), wk = 0.0031847 k( 215) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0031847 k( 216) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0031847 k( 217) = ( 0.3266667 0.3266667 0.5000000), wk = 0.0031847 k( 218) = ( 0.3200000 0.3200000 0.5000000), wk = 0.0031847 k( 219) = ( 0.3133333 0.3133333 0.5000000), wk = 0.0031847 k( 220) = ( 0.3066667 0.3066667 0.5000000), wk = 0.0031847 k( 221) = ( 0.3000000 0.3000000 0.5000000), wk = 0.0031847 k( 222) = ( 0.2933333 0.2933333 0.5000000), wk = 0.0031847 k( 223) = ( 0.2866667 0.2866667 0.5000000), wk = 0.0031847 k( 224) = ( 0.2800000 0.2800000 0.5000000), wk = 0.0031847 k( 225) = ( 0.2733333 0.2733333 0.5000000), wk = 0.0031847 k( 226) = ( 0.2666667 0.2666667 0.5000000), wk = 0.0031847 k( 227) = ( 0.2600000 0.2600000 0.5000000), wk = 0.0031847 k( 228) = ( 0.2533333 0.2533333 0.5000000), wk = 0.0031847 k( 229) = ( 0.2466667 0.2466667 0.5000000), wk = 0.0031847 k( 230) = ( 0.2400000 0.2400000 0.5000000), wk = 0.0031847 k( 231) = ( 0.2333333 0.2333333 0.5000000), wk = 0.0031847 k( 232) = ( 0.2266667 0.2266667 0.5000000), wk = 0.0031847 k( 233) = ( 0.2200000 0.2200000 0.5000000), wk = 0.0031847 k( 234) = ( 0.2133333 0.2133333 0.5000000), wk = 0.0031847 k( 235) = ( 0.2066667 0.2066667 0.5000000), wk = 0.0031847 k( 236) = ( 0.2000000 0.2000000 0.5000000), wk = 0.0031847 k( 237) = ( 0.1933333 0.1933333 0.5000000), wk = 0.0031847 k( 238) = ( 0.1866667 0.1866667 0.5000000), wk = 0.0031847 k( 239) = ( 0.1800000 0.1800000 0.5000000), wk = 0.0031847 k( 240) = ( 0.1733333 0.1733333 0.5000000), wk = 0.0031847 k( 241) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0031847 k( 242) = ( 0.1600000 0.1600000 0.5000000), wk = 0.0031847 k( 243) = ( 0.1533333 0.1533333 0.5000000), wk = 0.0031847 k( 244) = ( 0.1466667 0.1466667 0.5000000), wk = 0.0031847 k( 245) = ( 0.1400000 0.1400000 0.5000000), wk = 0.0031847 k( 246) = ( 0.1333333 0.1333333 0.5000000), wk = 0.0031847 k( 247) = ( 0.1266667 0.1266667 0.5000000), wk = 0.0031847 k( 248) = ( 0.1200000 0.1200000 0.5000000), wk = 0.0031847 k( 249) = ( 0.1133333 0.1133333 0.5000000), wk = 0.0031847 k( 250) = ( 0.1066667 0.1066667 0.5000000), wk = 0.0031847 k( 251) = ( 0.1000000 0.1000000 0.5000000), wk = 0.0031847 k( 252) = ( 0.0933333 0.0933333 0.5000000), wk = 0.0031847 k( 253) = ( 0.0866667 0.0866667 0.5000000), wk = 0.0031847 k( 254) = ( 0.0800000 0.0800000 0.5000000), wk = 0.0031847 k( 255) = ( 0.0733333 0.0733333 0.5000000), wk = 0.0031847 k( 256) = ( 0.0666667 0.0666667 0.5000000), wk = 0.0031847 k( 257) = ( 0.0600000 0.0600000 0.5000000), wk = 0.0031847 k( 258) = ( 0.0533333 0.0533333 0.5000000), wk = 0.0031847 k( 259) = ( 0.0466667 0.0466667 0.5000000), wk = 0.0031847 k( 260) = ( 0.0400000 0.0400000 0.5000000), wk = 0.0031847 k( 261) = ( 0.0333333 0.0333333 0.5000000), wk = 0.0031847 k( 262) = ( 0.0266667 0.0266667 0.5000000), wk = 0.0031847 k( 263) = ( 0.0200000 0.0200000 0.5000000), wk = 0.0031847 k( 264) = ( 0.0133333 0.0133333 0.5000000), wk = 0.0031847 k( 265) = ( 0.0066667 0.0066667 0.5000000), wk = 0.0031847 k( 266) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0031847 k( 267) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0031847 k( 268) = ( 0.5000000 0.0000000 0.4782609), wk = 0.0031847 k( 269) = ( 0.5000000 0.0000000 0.4565217), wk = 0.0031847 k( 270) = ( 0.5000000 0.0000000 0.4347826), wk = 0.0031847 k( 271) = ( 0.5000000 0.0000000 0.4130435), wk = 0.0031847 k( 272) = ( 0.5000000 0.0000000 0.3913044), wk = 0.0031847 k( 273) = ( 0.5000000 0.0000000 0.3695652), wk = 0.0031847 k( 274) = ( 0.5000000 0.0000000 0.3478261), wk = 0.0031847 k( 275) = ( 0.5000000 0.0000000 0.3260870), wk = 0.0031847 k( 276) = ( 0.5000000 0.0000000 0.3043478), wk = 0.0031847 k( 277) = ( 0.5000000 0.0000000 0.2826087), wk = 0.0031847 k( 278) = ( 0.5000000 0.0000000 0.2608696), wk = 0.0031847 k( 279) = ( 0.5000000 0.0000000 0.2391304), wk = 0.0031847 k( 280) = ( 0.5000000 0.0000000 0.2173913), wk = 0.0031847 k( 281) = ( 0.5000000 0.0000000 0.1956522), wk = 0.0031847 k( 282) = ( 0.5000000 0.0000000 0.1739130), wk = 0.0031847 k( 283) = ( 0.5000000 0.0000000 0.1521739), wk = 0.0031847 k( 284) = ( 0.5000000 0.0000000 0.1304348), wk = 0.0031847 k( 285) = ( 0.5000000 0.0000000 0.1086957), wk = 0.0031847 k( 286) = ( 0.5000000 0.0000000 0.0869565), wk = 0.0031847 k( 287) = ( 0.5000000 0.0000000 0.0652174), wk = 0.0031847 k( 288) = ( 0.5000000 0.0000000 0.0434783), wk = 0.0031847 k( 289) = ( 0.5000000 0.0000000 0.0217391), wk = 0.0031847 k( 290) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0031847 k( 291) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0031847 k( 292) = ( 0.3333333 0.3333333 0.0217391), wk = 0.0031847 k( 293) = ( 0.3333333 0.3333333 0.0434783), wk = 0.0031847 k( 294) = ( 0.3333333 0.3333333 0.0652174), wk = 0.0031847 k( 295) = ( 0.3333333 0.3333333 0.0869565), wk = 0.0031847 k( 296) = ( 0.3333333 0.3333333 0.1086957), wk = 0.0031847 k( 297) = ( 0.3333333 0.3333333 0.1304348), wk = 0.0031847 k( 298) = ( 0.3333333 0.3333333 0.1521739), wk = 0.0031847 k( 299) = ( 0.3333333 0.3333333 0.1739130), wk = 0.0031847 k( 300) = ( 0.3333333 0.3333333 0.1956522), wk = 0.0031847 k( 301) = ( 0.3333333 0.3333333 0.2173913), wk = 0.0031847 k( 302) = ( 0.3333333 0.3333333 0.2391304), wk = 0.0031847 k( 303) = ( 0.3333333 0.3333333 0.2608696), wk = 0.0031847 k( 304) = ( 0.3333333 0.3333333 0.2826087), wk = 0.0031847 k( 305) = ( 0.3333333 0.3333333 0.3043478), wk = 0.0031847 k( 306) = ( 0.3333333 0.3333333 0.3260870), wk = 0.0031847 k( 307) = ( 0.3333333 0.3333333 0.3478261), wk = 0.0031847 k( 308) = ( 0.3333333 0.3333333 0.3695652), wk = 0.0031847 k( 309) = ( 0.3333333 0.3333333 0.3913044), wk = 0.0031847 k( 310) = ( 0.3333333 0.3333333 0.4130435), wk = 0.0031847 k( 311) = ( 0.3333333 0.3333333 0.4347826), wk = 0.0031847 k( 312) = ( 0.3333333 0.3333333 0.4565217), wk = 0.0031847 k( 313) = ( 0.3333333 0.3333333 0.4782609), wk = 0.0031847 k( 314) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0031847 Dense grid: 195817 G-vectors FFT dimensions: ( 72, 72, 108) Smooth grid: 22719 G-vectors FFT dimensions: ( 32, 32, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 82, 34) NL pseudopotentials 0.06 Mb ( 41, 102) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2719) G-vector shells 0.01 Mb ( 1364) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.17 Mb ( 82, 136) Each subspace H/S matrix 0.01 Mb ( 22, 22) Each matrix 0.11 Mb ( 102, 2, 34) The potential is recalculated from file : ./CdI2.save/charge-density.dat Starting wfc are 34 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.3 secs Computing kpt #: 2 total cpu time spent up to now is 4.0 secs Computing kpt #: 3 total cpu time spent up to now is 4.5 secs Computing kpt #: 4 total cpu time spent up to now is 5.0 secs Computing kpt #: 5 total cpu time spent up to now is 5.5 secs Computing kpt #: 6 total cpu time spent up to now is 5.9 secs Computing kpt #: 7 total cpu time spent up to now is 6.4 secs Computing kpt #: 8 total cpu time spent up to now is 6.8 secs Computing kpt #: 9 total cpu time spent up to now is 7.2 secs Computing kpt #: 10 total cpu time spent up to now is 7.7 secs Computing kpt #: 11 total cpu time spent up to now is 8.1 secs Computing kpt #: 12 total cpu time spent up to now is 8.4 secs Computing kpt #: 13 total cpu time spent up to now is 8.8 secs Computing kpt #: 14 total cpu time spent up to now is 9.2 secs Computing kpt #: 15 total cpu time spent up to now is 9.6 secs Computing kpt #: 16 total cpu time spent up to now is 10.0 secs Computing kpt #: 17 total cpu time spent up to now is 10.4 secs Computing kpt #: 18 total cpu time spent up to now is 10.8 secs Computing kpt #: 19 total cpu time spent up to now is 11.2 secs Computing kpt #: 20 total cpu time spent up to now is 11.6 secs Computing kpt #: 21 total cpu time spent up to now is 12.0 secs Computing kpt #: 22 total cpu time spent up to now is 12.5 secs Computing kpt #: 23 total cpu time spent up to now is 13.0 secs Computing kpt #: 24 total cpu time spent up to now is 13.5 secs Computing kpt #: 25 total cpu time spent up to now is 14.0 secs Computing kpt #: 26 total cpu time spent up to now is 14.5 secs Computing kpt #: 27 total cpu time spent up to now is 15.0 secs Computing kpt #: 28 total cpu time spent up to now is 15.5 secs Computing kpt #: 29 total cpu time spent up to now is 16.0 secs Computing kpt #: 30 total cpu time spent up to now is 16.4 secs Computing kpt #: 31 total cpu time spent up to now is 17.0 secs Computing kpt #: 32 total cpu time spent up to now is 17.5 secs Computing kpt #: 33 total cpu time spent up to now is 18.0 secs Computing kpt #: 34 total cpu time spent up to now is 18.4 secs Computing kpt #: 35 total cpu time spent up to now is 18.9 secs Computing kpt #: 36 total cpu time spent up to now is 19.4 secs Computing kpt #: 37 total cpu time spent up to now is 19.9 secs Computing kpt #: 38 total cpu time spent up to now is 20.3 secs Computing kpt #: 39 total cpu time spent up to now is 20.7 secs Computing kpt #: 40 total cpu time spent up to now is 21.1 secs Computing kpt #: 41 total cpu time spent up to now is 21.4 secs Computing kpt #: 42 total cpu time spent up to now is 21.9 secs Computing kpt #: 43 total cpu time spent up to now is 22.4 secs Computing kpt #: 44 total cpu time spent up to now is 22.8 secs Computing kpt #: 45 total cpu time spent up to now is 23.3 secs Computing kpt #: 46 total cpu time spent up to now is 23.8 secs Computing kpt #: 47 total cpu time spent up to now is 24.2 secs Computing kpt #: 48 total cpu time spent up to now is 24.7 secs Computing kpt #: 49 total cpu time spent up to now is 25.1 secs Computing kpt #: 50 total cpu time spent up to now is 25.5 secs Computing kpt #: 51 total cpu time spent up to now is 25.9 secs Computing kpt #: 52 total cpu time spent up to now is 26.4 secs Computing kpt #: 53 total cpu time spent up to now is 26.9 secs Computing kpt #: 54 total cpu time spent up to now is 27.3 secs Computing kpt #: 55 total cpu time spent up to now is 27.9 secs Computing kpt #: 56 total cpu time spent up to now is 28.3 secs Computing kpt #: 57 total cpu time spent up to now is 28.9 secs Computing kpt #: 58 total cpu time spent up to now is 29.5 secs Computing kpt #: 59 total cpu time spent up to now is 30.1 secs Computing kpt #: 60 total cpu time spent up to now is 30.8 secs Computing kpt #: 61 total cpu time spent up to now is 31.3 secs Computing kpt #: 62 total cpu time spent up to now is 31.7 secs Computing kpt #: 63 total cpu time spent up to now is 32.2 secs Computing kpt #: 64 total cpu time spent up to now is 32.7 secs Computing kpt #: 65 total cpu time spent up to now is 33.1 secs Computing kpt #: 66 total cpu time spent up to now is 34.1 secs Computing kpt #: 67 total cpu time spent up to now is 34.5 secs Computing kpt #: 68 total cpu time spent up to now is 35.0 secs Computing kpt #: 69 total cpu time spent up to now is 35.6 secs Computing kpt #: 70 total cpu time spent up to now is 36.1 secs Computing kpt #: 71 total cpu time spent up to now is 36.5 secs Computing kpt #: 72 total cpu time spent up to now is 36.9 secs Computing kpt #: 73 total cpu time spent up to now is 37.4 secs Computing kpt #: 74 total cpu time spent up to now is 37.9 secs Computing kpt #: 75 total cpu time spent up to now is 38.3 secs Computing kpt #: 76 total cpu time spent up to now is 38.7 secs Computing kpt #: 77 total cpu time spent up to now is 39.2 secs Computing kpt #: 78 total cpu time spent up to now is 39.6 secs Computing kpt #: 79 total cpu time spent up to now is 40.1 secs Computing kpt #: 80 total cpu time spent up to now is 40.6 secs Computing kpt #: 81 total cpu time spent up to now is 41.1 secs Computing kpt #: 82 total cpu time spent up to now is 41.6 secs Computing kpt #: 83 total cpu time spent up to now is 42.1 secs Computing kpt #: 84 total cpu time spent up to now is 42.6 secs Computing kpt #: 85 total cpu time spent up to now is 43.2 secs Computing kpt #: 86 total cpu time spent up to now is 43.6 secs Computing kpt #: 87 total cpu time spent up to now is 44.1 secs Computing kpt #: 88 total cpu time spent up to now is 44.6 secs Computing kpt #: 89 total cpu time spent up to now is 45.1 secs Computing kpt #: 90 total cpu time spent up to now is 45.6 secs Computing kpt #: 91 total cpu time spent up to now is 46.1 secs Computing kpt #: 92 total cpu time spent up to now is 46.6 secs Computing kpt #: 93 total cpu time spent up to now is 47.1 secs Computing kpt #: 94 total cpu time spent up to now is 47.5 secs Computing kpt #: 95 total cpu time spent up to now is 48.0 secs Computing kpt #: 96 total cpu time spent up to now is 48.6 secs Computing kpt #: 97 total cpu time spent up to now is 49.0 secs Computing kpt #: 98 total cpu time spent up to now is 49.5 secs Computing kpt #: 99 total cpu time spent up to now is 50.0 secs Computing kpt #: 100 total cpu time spent up to now is 50.4 secs Computing kpt #: 101 total cpu time spent up to now is 50.8 secs Computing kpt #: 102 total cpu time spent up to now is 51.2 secs Computing kpt #: 103 total cpu time spent up to now is 51.6 secs Computing kpt #: 104 total cpu time spent up to now is 52.0 secs Computing kpt #: 105 total cpu time spent up to now is 52.4 secs Computing kpt #: 106 total cpu time spent up to now is 52.9 secs Computing kpt #: 107 total cpu time spent up to now is 53.5 secs Computing kpt #: 108 total cpu time spent up to now is 53.8 secs Computing kpt #: 109 total cpu time spent up to now is 54.3 secs Computing kpt #: 110 total cpu time spent up to now is 54.6 secs Computing kpt #: 111 total cpu time spent up to now is 55.0 secs Computing kpt #: 112 total cpu time spent up to now is 55.5 secs Computing kpt #: 113 total cpu time spent up to now is 55.9 secs Computing kpt #: 114 total cpu time spent up to now is 56.2 secs Computing kpt #: 115 total cpu time spent up to now is 56.6 secs Computing kpt #: 116 total cpu time spent up to now is 57.0 secs Computing kpt #: 117 total cpu time spent up to now is 57.4 secs Computing kpt #: 118 total cpu time spent up to now is 57.9 secs Computing kpt #: 119 total cpu time spent up to now is 58.4 secs Computing kpt #: 120 total cpu time spent up to now is 58.8 secs Computing kpt #: 121 total cpu time spent up to now is 59.2 secs Computing kpt #: 122 total cpu time spent up to now is 59.6 secs Computing kpt #: 123 total cpu time spent up to now is 60.1 secs Computing kpt #: 124 total cpu time spent up to now is 60.4 secs Computing kpt #: 125 total cpu time spent up to now is 60.9 secs Computing kpt #: 126 total cpu time spent up to now is 61.3 secs Computing kpt #: 127 total cpu time spent up to now is 61.7 secs Computing kpt #: 128 total cpu time spent up to now is 62.0 secs Computing kpt #: 129 total cpu time spent up to now is 62.4 secs Computing kpt #: 130 total cpu time spent up to now is 62.8 secs Computing kpt #: 131 total cpu time spent up to now is 63.2 secs Computing kpt #: 132 total cpu time spent up to now is 63.5 secs Computing kpt #: 133 total cpu time spent up to now is 64.0 secs Computing kpt #: 134 total cpu time spent up to now is 64.5 secs Computing kpt #: 135 total cpu time spent up to now is 65.0 secs Computing kpt #: 136 total cpu time spent up to now is 65.4 secs Computing kpt #: 137 total cpu time spent up to now is 65.9 secs Computing kpt #: 138 total cpu time spent up to now is 66.3 secs Computing kpt #: 139 total cpu time spent up to now is 66.7 secs Computing kpt #: 140 total cpu time spent up to now is 67.1 secs Computing kpt #: 141 total cpu time spent up to now is 67.5 secs Computing kpt #: 142 total cpu time spent up to now is 67.9 secs Computing kpt #: 143 total cpu time spent up to now is 68.2 secs Computing kpt #: 144 total cpu time spent up to now is 68.6 secs Computing kpt #: 145 total cpu time spent up to now is 69.0 secs Computing kpt #: 146 total cpu time spent up to now is 69.4 secs Computing kpt #: 147 total cpu time spent up to now is 69.8 secs Computing kpt #: 148 total cpu time spent up to now is 70.3 secs Computing kpt #: 149 total cpu time spent up to now is 70.7 secs Computing kpt #: 150 total cpu time spent up to now is 71.1 secs Computing kpt #: 151 total cpu time spent up to now is 71.5 secs Computing kpt #: 152 total cpu time spent up to now is 71.9 secs Computing kpt #: 153 total cpu time spent up to now is 72.3 secs Computing kpt #: 154 total cpu time spent up to now is 72.7 secs Computing kpt #: 155 total cpu time spent up to now is 73.0 secs Computing kpt #: 156 total cpu time spent up to now is 73.4 secs Computing kpt #: 157 total cpu time spent up to now is 73.8 secs Computing kpt #: 158 total cpu time spent up to now is 74.3 secs Computing kpt #: 159 total cpu time spent up to now is 74.7 secs Computing kpt #: 160 total cpu time spent up to now is 75.1 secs Computing kpt #: 161 total cpu time spent up to now is 75.6 secs Computing kpt #: 162 total cpu time spent up to now is 76.0 secs Computing kpt #: 163 total cpu time spent up to now is 76.5 secs Computing kpt #: 164 total cpu time spent up to now is 77.1 secs Computing kpt #: 165 total cpu time spent up to now is 77.6 secs Computing kpt #: 166 total cpu time spent up to now is 78.1 secs Computing kpt #: 167 total cpu time spent up to now is 78.7 secs Computing kpt #: 168 total cpu time spent up to now is 79.1 secs Computing kpt #: 169 total cpu time spent up to now is 79.6 secs Computing kpt #: 170 total cpu time spent up to now is 80.1 secs Computing kpt #: 171 total cpu time spent up to now is 80.7 secs Computing kpt #: 172 total cpu time spent up to now is 81.2 secs Computing kpt #: 173 total cpu time spent up to now is 81.7 secs Computing kpt #: 174 total cpu time spent up to now is 82.1 secs Computing kpt #: 175 total cpu time spent up to now is 82.6 secs Computing kpt #: 176 total cpu time spent up to now is 83.2 secs Computing kpt #: 177 total cpu time spent up to now is 84.0 secs Computing kpt #: 178 total cpu time spent up to now is 84.7 secs Computing kpt #: 179 total cpu time spent up to now is 85.2 secs Computing kpt #: 180 total cpu time spent up to now is 85.8 secs Computing kpt #: 181 total cpu time spent up to now is 86.3 secs Computing kpt #: 182 total cpu time spent up to now is 86.8 secs Computing kpt #: 183 total cpu time spent up to now is 87.3 secs Computing kpt #: 184 total cpu time spent up to now is 87.8 secs Computing kpt #: 185 total cpu time spent up to now is 88.4 secs Computing kpt #: 186 total cpu time spent up to now is 89.0 secs Computing kpt #: 187 total cpu time spent up to now is 89.6 secs Computing kpt #: 188 total cpu time spent up to now is 90.1 secs Computing kpt #: 189 total cpu time spent up to now is 90.5 secs Computing kpt #: 190 total cpu time spent up to now is 91.1 secs Computing kpt #: 191 total cpu time spent up to now is 91.7 secs Computing kpt #: 192 total cpu time spent up to now is 92.2 secs Computing kpt #: 193 total cpu time spent up to now is 92.7 secs Computing kpt #: 194 total cpu time spent up to now is 93.2 secs Computing kpt #: 195 total cpu time spent up to now is 93.7 secs Computing kpt #: 196 total cpu time spent up to now is 94.2 secs Computing kpt #: 197 total cpu time spent up to now is 94.7 secs Computing kpt #: 198 total cpu time spent up to now is 95.2 secs Computing kpt #: 199 total cpu time spent up to now is 96.0 secs Computing kpt #: 200 total cpu time spent up to now is 97.0 secs Computing kpt #: 201 total cpu time spent up to now is 97.6 secs Computing kpt #: 202 total cpu time spent up to now is 98.0 secs Computing kpt #: 203 total cpu time spent up to now is 98.6 secs Computing kpt #: 204 total cpu time spent up to now is 99.4 secs Computing kpt #: 205 total cpu time spent up to now is 99.8 secs Computing kpt #: 206 total cpu time spent up to now is 100.4 secs Computing kpt #: 207 total cpu time spent up to now is 100.8 secs Computing kpt #: 208 total cpu time spent up to now is 101.3 secs Computing kpt #: 209 total cpu time spent up to now is 101.8 secs Computing kpt #: 210 total cpu time spent up to now is 102.3 secs Computing kpt #: 211 total cpu time spent up to now is 102.8 secs Computing kpt #: 212 total cpu time spent up to now is 103.3 secs Computing kpt #: 213 total cpu time spent up to now is 103.8 secs Computing kpt #: 214 total cpu time spent up to now is 104.3 secs Computing kpt #: 215 total cpu time spent up to now is 104.8 secs Computing kpt #: 216 total cpu time spent up to now is 105.4 secs Computing kpt #: 217 total cpu time spent up to now is 106.0 secs Computing kpt #: 218 total cpu time spent up to now is 106.4 secs Computing kpt #: 219 total cpu time spent up to now is 106.9 secs Computing kpt #: 220 total cpu time spent up to now is 107.3 secs Computing kpt #: 221 total cpu time spent up to now is 107.8 secs Computing kpt #: 222 total cpu time spent up to now is 108.3 secs Computing kpt #: 223 total cpu time spent up to now is 108.8 secs Computing kpt #: 224 total cpu time spent up to now is 109.4 secs Computing kpt #: 225 total cpu time spent up to now is 109.9 secs Computing kpt #: 226 total cpu time spent up to now is 110.8 secs Computing kpt #: 227 total cpu time spent up to now is 111.3 secs Computing kpt #: 228 total cpu time spent up to now is 112.0 secs Computing kpt #: 229 total cpu time spent up to now is 112.6 secs Computing kpt #: 230 total cpu time spent up to now is 113.0 secs Computing kpt #: 231 total cpu time spent up to now is 113.4 secs Computing kpt #: 232 total cpu time spent up to now is 113.9 secs Computing kpt #: 233 total cpu time spent up to now is 114.3 secs Computing kpt #: 234 total cpu time spent up to now is 114.7 secs Computing kpt #: 235 total cpu time spent up to now is 115.2 secs Computing kpt #: 236 total cpu time spent up to now is 115.7 secs Computing kpt #: 237 total cpu time spent up to now is 116.1 secs Computing kpt #: 238 total cpu time spent up to now is 116.6 secs Computing kpt #: 239 total cpu time spent up to now is 117.2 secs Computing kpt #: 240 total cpu time spent up to now is 117.7 secs Computing kpt #: 241 total cpu time spent up to now is 118.2 secs Computing kpt #: 242 total cpu time spent up to now is 118.8 secs Computing kpt #: 243 total cpu time spent up to now is 119.3 secs Computing kpt #: 244 total cpu time spent up to now is 119.8 secs Computing kpt #: 245 total cpu time spent up to now is 120.2 secs Computing kpt #: 246 total cpu time spent up to now is 120.8 secs Computing kpt #: 247 total cpu time spent up to now is 121.3 secs Computing kpt #: 248 total cpu time spent up to now is 121.8 secs Computing kpt #: 249 total cpu time spent up to now is 122.4 secs Computing kpt #: 250 total cpu time spent up to now is 123.0 secs Computing kpt #: 251 total cpu time spent up to now is 123.7 secs Computing kpt #: 252 total cpu time spent up to now is 124.3 secs Computing kpt #: 253 total cpu time spent up to now is 124.7 secs Computing kpt #: 254 total cpu time spent up to now is 125.3 secs Computing kpt #: 255 total cpu time spent up to now is 125.8 secs Computing kpt #: 256 total cpu time spent up to now is 126.3 secs Computing kpt #: 257 total cpu time spent up to now is 126.8 secs Computing kpt #: 258 total cpu time spent up to now is 127.2 secs Computing kpt #: 259 total cpu time spent up to now is 127.7 secs Computing kpt #: 260 total cpu time spent up to now is 128.1 secs Computing kpt #: 261 total cpu time spent up to now is 128.7 secs Computing kpt #: 262 total cpu time spent up to now is 129.3 secs Computing kpt #: 263 total cpu time spent up to now is 129.8 secs Computing kpt #: 264 total cpu time spent up to now is 130.2 secs Computing kpt #: 265 total cpu time spent up to now is 130.7 secs Computing kpt #: 266 total cpu time spent up to now is 131.2 secs Computing kpt #: 267 total cpu time spent up to now is 131.7 secs Computing kpt #: 268 total cpu time spent up to now is 132.2 secs Computing kpt #: 269 total cpu time spent up to now is 132.7 secs Computing kpt #: 270 total cpu time spent up to now is 133.1 secs Computing kpt #: 271 total cpu time spent up to now is 133.6 secs Computing kpt #: 272 total cpu time spent up to now is 134.1 secs Computing kpt #: 273 total cpu time spent up to now is 134.6 secs Computing kpt #: 274 total cpu time spent up to now is 135.1 secs Computing kpt #: 275 total cpu time spent up to now is 135.5 secs Computing kpt #: 276 total cpu time spent up to now is 135.9 secs Computing kpt #: 277 total cpu time spent up to now is 136.3 secs Computing kpt #: 278 total cpu time spent up to now is 136.7 secs Computing kpt #: 279 total cpu time spent up to now is 137.2 secs Computing kpt #: 280 total cpu time spent up to now is 137.7 secs Computing kpt #: 281 total cpu time spent up to now is 138.2 secs Computing kpt #: 282 total cpu time spent up to now is 138.7 secs Computing kpt #: 283 total cpu time spent up to now is 139.1 secs Computing kpt #: 284 total cpu time spent up to now is 139.5 secs Computing kpt #: 285 total cpu time spent up to now is 139.9 secs Computing kpt #: 286 total cpu time spent up to now is 140.2 secs Computing kpt #: 287 total cpu time spent up to now is 140.6 secs Computing kpt #: 288 total cpu time spent up to now is 141.1 secs Computing kpt #: 289 total cpu time spent up to now is 141.5 secs Computing kpt #: 290 total cpu time spent up to now is 141.9 secs Computing kpt #: 291 total cpu time spent up to now is 142.4 secs Computing kpt #: 292 total cpu time spent up to now is 142.9 secs Computing kpt #: 293 total cpu time spent up to now is 143.4 secs Computing kpt #: 294 total cpu time spent up to now is 143.9 secs Computing kpt #: 295 total cpu time spent up to now is 144.4 secs Computing kpt #: 296 total cpu time spent up to now is 145.0 secs Computing kpt #: 297 total cpu time spent up to now is 145.5 secs Computing kpt #: 298 total cpu time spent up to now is 145.9 secs Computing kpt #: 299 total cpu time spent up to now is 146.3 secs Computing kpt #: 300 total cpu time spent up to now is 146.7 secs Computing kpt #: 301 total cpu time spent up to now is 147.3 secs Computing kpt #: 302 total cpu time spent up to now is 147.8 secs Computing kpt #: 303 total cpu time spent up to now is 148.3 secs Computing kpt #: 304 total cpu time spent up to now is 148.7 secs Computing kpt #: 305 total cpu time spent up to now is 149.2 secs Computing kpt #: 306 total cpu time spent up to now is 149.8 secs Computing kpt #: 307 total cpu time spent up to now is 150.4 secs Computing kpt #: 308 total cpu time spent up to now is 150.9 secs Computing kpt #: 309 total cpu time spent up to now is 151.5 secs Computing kpt #: 310 total cpu time spent up to now is 152.0 secs Computing kpt #: 311 total cpu time spent up to now is 152.5 secs Computing kpt #: 312 total cpu time spent up to now is 153.0 secs Computing kpt #: 313 total cpu time spent up to now is 153.5 secs Computing kpt #: 314 total cpu time spent up to now is 153.9 secs ethr = 3.85E-08, avg # of iterations = 17.7 total cpu time spent up to now is 153.9 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2827 PWs) bands (ev): -7.9904 -7.9904 -7.2643 -7.2643 -3.7679 -3.7679 -3.7285 -3.7285 -3.1530 -3.1530 -3.0355 -3.0355 -2.9987 -2.9987 0.3260 0.3260 3.0877 3.0877 3.5979 3.5979 4.1871 4.1871 4.3106 4.3106 4.3242 4.3242 6.6476 6.6476 8.5842 8.5842 10.3660 10.3660 10.6280 10.6280 k = 0.0116 0.0067-0.0000 ( 2829 PWs) bands (ev): -7.9898 -7.9898 -7.2642 -7.2642 -3.7678 -3.7678 -3.7283 -3.7283 -3.1528 -3.1528 -3.0355 -3.0355 -2.9986 -2.9986 0.3267 0.3267 3.0854 3.0854 3.5930 3.5930 4.1841 4.1841 4.2949 4.2949 4.3355 4.3355 6.6549 6.6549 8.5904 8.5904 10.3633 10.3633 10.6245 10.6245 k = 0.0233 0.0134-0.0000 ( 2833 PWs) bands (ev): -7.9877 -7.9877 -7.2640 -7.2640 -3.7673 -3.7673 -3.7280 -3.7280 -3.1521 -3.1521 -3.0354 -3.0354 -2.9984 -2.9984 0.3286 0.3286 3.0782 3.0782 3.5783 3.5783 4.1750 4.1750 4.2702 4.2702 4.3476 4.3476 6.6764 6.6764 8.6088 8.6088 10.3543 10.3543 10.6153 10.6153 k = 0.0349 0.0201-0.0000 ( 2833 PWs) bands (ev): -7.9842 -7.9842 -7.2635 -7.2635 -3.7665 -3.7665 -3.7273 -3.7273 -3.1511 -3.1511 -3.0352 -3.0352 -2.9982 -2.9982 0.3318 0.3318 3.0661 3.0661 3.5540 3.5540 4.1594 4.1594 4.2422 4.2422 4.3564 4.3564 6.7113 6.7113 8.6391 8.6391 10.3363 10.3363 10.6048 10.6048 k = 0.0465 0.0269-0.0000 ( 2829 PWs) bands (ev): -7.9794 -7.9794 -7.2628 -7.2628 -3.7655 -3.7655 -3.7264 -3.7264 -3.1496 -3.1496 -3.0349 -3.0349 -2.9978 -2.9978 0.3364 0.3364 3.0488 3.0488 3.5205 3.5205 4.1370 4.1370 4.2120 4.2120 4.3627 4.3627 6.7580 6.7580 8.6805 8.6805 10.3067 10.3067 10.5978 10.5978 k = 0.0581 0.0336-0.0000 ( 2825 PWs) bands (ev): -7.9732 -7.9732 -7.2619 -7.2619 -3.7642 -3.7642 -3.7252 -3.7252 -3.1478 -3.1478 -3.0345 -3.0345 -2.9973 -2.9973 0.3421 0.3421 3.0261 3.0261 3.4785 3.4785 4.1077 4.1077 4.1807 4.1807 4.3672 4.3672 6.8148 6.8148 8.7318 8.7318 10.2646 10.2646 10.5978 10.5978 k = 0.0698 0.0403-0.0000 ( 2829 PWs) bands (ev): -7.9657 -7.9657 -7.2609 -7.2609 -3.7626 -3.7626 -3.7237 -3.7237 -3.1456 -3.1456 -3.0340 -3.0340 -2.9968 -2.9968 0.3491 0.3491 2.9974 2.9974 3.4291 3.4291 4.0722 4.0722 4.1488 4.1488 4.3706 4.3706 6.8798 6.8798 8.7919 8.7919 10.2120 10.2120 10.6056 10.6056 k = 0.0814 0.0470-0.0000 ( 2829 PWs) bands (ev): -7.9569 -7.9569 -7.2596 -7.2596 -3.7610 -3.7610 -3.7218 -3.7218 -3.1430 -3.1430 -3.0334 -3.0334 -2.9961 -2.9961 0.3572 0.3572 2.9621 2.9621 3.3736 3.3736 4.0310 4.0310 4.1170 4.1170 4.3735 4.3735 6.9509 6.9509 8.8588 8.8588 10.1529 10.1529 10.6202 10.6202 k = 0.0930 0.0537-0.0000 ( 2825 PWs) bands (ev): -7.9468 -7.9468 -7.2583 -7.2583 -3.7592 -3.7592 -3.7195 -3.7195 -3.1402 -3.1402 -3.0326 -3.0326 -2.9952 -2.9952 0.3664 0.3664 2.9197 2.9197 3.3140 3.3140 3.9846 3.9846 4.0862 4.0862 4.3758 4.3758 7.0259 7.0259 8.9306 8.9306 10.0917 10.0917 10.6399 10.6399 k = 0.1047 0.0604-0.0000 ( 2833 PWs) bands (ev): -7.9354 -7.9354 -7.2568 -7.2568 -3.7574 -3.7574 -3.7168 -3.7168 -3.1371 -3.1371 -3.0316 -3.0316 -2.9943 -2.9943 0.3767 0.3767 2.8697 2.8697 3.2518 3.2518 3.9335 3.9335 4.0568 4.0568 4.3778 4.3778 7.1029 7.1029 9.0042 9.0042 10.0332 10.0332 10.6633 10.6633 k = 0.1163 0.0671-0.0000 ( 2833 PWs) bands (ev): -7.9228 -7.9228 -7.2551 -7.2551 -3.7555 -3.7555 -3.7136 -3.7136 -3.1338 -3.1338 -3.0304 -3.0304 -2.9932 -2.9932 0.3879 0.3879 2.8117 2.8117 3.1889 3.1889 3.8785 3.8785 4.0291 4.0291 4.3792 4.3792 7.1797 7.1797 9.0760 9.0760 9.9826 9.9826 10.6893 10.6893 k = 0.1279 0.0738-0.0000 ( 2833 PWs) bands (ev): -7.9091 -7.9091 -7.2533 -7.2533 -3.7538 -3.7538 -3.7100 -3.7100 -3.1303 -3.1303 -3.0289 -3.0289 -2.9921 -2.9921 0.3999 0.3999 2.7458 2.7458 3.1264 3.1264 3.8204 3.8204 4.0032 4.0032 4.3800 4.3800 7.2543 7.2543 9.1410 9.1410 9.9458 9.9458 10.7167 10.7167 k = 0.1395 0.0806-0.0000 ( 2835 PWs) bands (ev): -7.8942 -7.8942 -7.2515 -7.2515 -3.7520 -3.7520 -3.7060 -3.7060 -3.1268 -3.1268 -3.0271 -3.0271 -2.9908 -2.9908 0.4127 0.4127 2.6729 2.6729 3.0648 3.0648 3.7600 3.7600 3.9787 3.9787 4.3801 4.3801 7.3246 7.3246 9.1936 9.1936 9.9293 9.9293 10.7445 10.7445 k = 0.1512 0.0873-0.0000 ( 2831 PWs) bands (ev): -7.8782 -7.8782 -7.2495 -7.2495 -3.7504 -3.7504 -3.7015 -3.7015 -3.1233 -3.1233 -3.0250 -3.0250 -2.9894 -2.9894 0.4260 0.4260 2.5941 2.5941 3.0041 3.0041 3.6983 3.6983 3.9556 3.9556 4.3793 4.3793 7.3887 7.3887 9.2290 9.2290 9.9381 9.9381 10.7719 10.7719 k = 0.1628 0.0940-0.0000 ( 2835 PWs) bands (ev): -7.8613 -7.8613 -7.2475 -7.2475 -3.7489 -3.7489 -3.6965 -3.6965 -3.1198 -3.1198 -3.0223 -3.0223 -2.9879 -2.9879 0.4398 0.4398 2.5108 2.5108 2.9441 2.9441 3.6361 3.6361 3.9336 3.9336 4.3776 4.3776 7.4445 7.4445 9.2467 9.2467 9.9732 9.9732 10.7979 10.7979 k = 0.1744 0.1007-0.0000 ( 2831 PWs) bands (ev): -7.8433 -7.8433 -7.2454 -7.2454 -3.7475 -3.7475 -3.6912 -3.6912 -3.1165 -3.1165 -3.0192 -3.0192 -2.9862 -2.9862 0.4538 0.4538 2.4247 2.4247 2.8844 2.8844 3.5739 3.5739 3.9123 3.9123 4.3750 4.3750 7.4903 7.4903 9.2507 9.2507 10.0301 10.0301 10.8219 10.8219 k = 0.1860 0.1074-0.0000 ( 2829 PWs) bands (ev): -7.8245 -7.8245 -7.2433 -7.2433 -3.7462 -3.7462 -3.6856 -3.6856 -3.1134 -3.1134 -3.0155 -3.0155 -2.9845 -2.9845 0.4677 0.4677 2.3370 2.3370 2.8247 2.8247 3.5125 3.5125 3.8917 3.8917 4.3713 4.3713 7.5245 7.5245 9.2474 9.2474 10.1017 10.1017 10.8430 10.8430 k = 0.1977 0.1141-0.0000 ( 2828 PWs) bands (ev): -7.8048 -7.8048 -7.2413 -7.2413 -3.7451 -3.7451 -3.6797 -3.6797 -3.1106 -3.1106 -3.0113 -3.0113 -2.9827 -2.9827 0.4813 0.4813 2.2492 2.2492 2.7647 2.7647 3.4522 3.4522 3.8714 3.8714 4.3666 4.3666 7.5464 7.5464 9.2423 9.2423 10.1809 10.1809 10.8608 10.8608 k = 0.2093 0.1208-0.0000 ( 2828 PWs) bands (ev): -7.7844 -7.7844 -7.2392 -7.2392 -3.7440 -3.7440 -3.6735 -3.6735 -3.1081 -3.1081 -3.0064 -3.0064 -2.9809 -2.9809 0.4943 0.4943 2.1622 2.1622 2.7046 2.7046 3.3935 3.3935 3.8513 3.8513 4.3608 4.3608 7.5555 7.5555 9.2391 9.2391 10.2616 10.2616 10.8747 10.8747 k = 0.2209 0.1276-0.0000 ( 2826 PWs) bands (ev): -7.7633 -7.7633 -7.2372 -7.2372 -3.7430 -3.7430 -3.6671 -3.6671 -3.1059 -3.1059 -3.0010 -3.0010 -2.9789 -2.9789 0.5063 0.5063 2.0772 2.0772 2.6443 2.6443 3.3367 3.3367 3.8311 3.8311 4.3540 4.3540 7.5523 7.5523 9.2392 9.2392 10.3386 10.3386 10.8844 10.8844 k = 0.2326 0.1343-0.0000 ( 2826 PWs) bands (ev): -7.7416 -7.7416 -7.2352 -7.2352 -3.7421 -3.7421 -3.6607 -3.6607 -3.1041 -3.1041 -2.9950 -2.9950 -2.9768 -2.9768 0.5168 0.5168 1.9950 1.9950 2.5843 2.5843 3.2819 3.2819 3.8108 3.8108 4.3461 4.3461 7.5378 7.5378 9.2429 9.2429 10.4077 10.4077 10.8897 10.8897 k = 0.2442 0.1410-0.0000 ( 2834 PWs) bands (ev): -7.7195 -7.7195 -7.2334 -7.2334 -3.7413 -3.7413 -3.6541 -3.6541 -3.1026 -3.1026 -2.9887 -2.9887 -2.9745 -2.9745 0.5255 0.5255 1.9164 1.9164 2.5248 2.5248 3.2295 3.2295 3.7900 3.7900 4.3371 4.3371 7.5136 7.5136 9.2492 9.2492 10.4650 10.4650 10.8905 10.8905 k = 0.2558 0.1477-0.0000 ( 2832 PWs) bands (ev): -7.6969 -7.6969 -7.2316 -7.2316 -3.7405 -3.7405 -3.6475 -3.6475 -3.1014 -3.1014 -2.9823 -2.9823 -2.9717 -2.9717 0.5319 0.5319 1.8421 1.8421 2.4664 2.4664 3.1794 3.1794 3.7687 3.7687 4.3273 4.3273 7.4815 7.4815 9.2567 9.2567 10.5072 10.5072 10.8870 10.8870 k = 0.2674 0.1544-0.0000 ( 2832 PWs) bands (ev): -7.6739 -7.6739 -7.2301 -7.2301 -3.7399 -3.7399 -3.6409 -3.6409 -3.1005 -3.1005 -2.9769 -2.9769 -2.9677 -2.9677 0.5354 0.5354 1.7727 1.7727 2.4096 2.4096 3.1317 3.1317 3.7467 3.7467 4.3165 4.3165 7.4433 7.4433 9.2642 9.2642 10.5319 10.5319 10.8798 10.8798 k = 0.2791 0.1611-0.0000 ( 2842 PWs) bands (ev): -7.6508 -7.6508 -7.2287 -7.2287 -3.7393 -3.7393 -3.6344 -3.6344 -3.0998 -3.0998 -2.9730 -2.9730 -2.9616 -2.9616 0.5356 0.5356 1.7085 1.7085 2.3550 2.3550 3.0866 3.0866 3.7239 3.7239 4.3050 4.3050 7.4007 7.4007 9.2704 9.2704 10.5385 10.5385 10.8698 10.8698 k = 0.2907 0.1678-0.0000 ( 2836 PWs) bands (ev): -7.6275 -7.6275 -7.2276 -7.2276 -3.7387 -3.7387 -3.6280 -3.6280 -3.0993 -3.0993 -2.9704 -2.9704 -2.9542 -2.9542 0.5322 0.5322 1.6500 1.6500 2.3033 2.3033 3.0440 3.0440 3.7001 3.7001 4.2928 4.2928 7.3552 7.3552 9.2744 9.2744 10.5285 10.5285 10.8579 10.8579 k = 0.3023 0.1745-0.0000 ( 2840 PWs) bands (ev): -7.6042 -7.6042 -7.2267 -7.2267 -3.7382 -3.7382 -3.6218 -3.6218 -3.0990 -3.0990 -2.9683 -2.9683 -2.9460 -2.9460 0.5250 0.5250 1.5970 1.5970 2.2551 2.2551 3.0040 3.0040 3.6753 3.6753 4.2800 4.2800 7.3083 7.3083 9.2756 9.2756 10.5055 10.5055 10.8447 10.8447 k = 0.3140 0.1813-0.0000 ( 2840 PWs) bands (ev): -7.5810 -7.5810 -7.2261 -7.2261 -3.7378 -3.7378 -3.6157 -3.6157 -3.0988 -3.0988 -2.9664 -2.9664 -2.9376 -2.9376 0.5138 0.5138 1.5495 1.5495 2.2111 2.2111 2.9665 2.9665 3.6494 3.6494 4.2669 4.2669 7.2609 7.2609 9.2738 9.2738 10.4736 10.4736 10.8304 10.8304 k = 0.3256 0.1880-0.0000 ( 2842 PWs) bands (ev): -7.5579 -7.5579 -7.2258 -7.2258 -3.7375 -3.7375 -3.6099 -3.6099 -3.0987 -3.0987 -2.9647 -2.9647 -2.9291 -2.9291 0.4990 0.4990 1.5070 1.5070 2.1720 2.1720 2.9318 2.9318 3.6224 3.6224 4.2536 4.2536 7.2141 7.2141 9.2692 9.2692 10.4364 10.4364 10.8151 10.8151 k = 0.3372 0.1947-0.0000 ( 2838 PWs) bands (ev): -7.5352 -7.5352 -7.2259 -7.2259 -3.7372 -3.7372 -3.6044 -3.6044 -3.0986 -3.0986 -2.9632 -2.9632 -2.9205 -2.9205 0.4809 0.4809 1.4689 1.4689 2.1382 2.1382 2.8997 2.8997 3.5942 3.5942 4.2403 4.2403 7.1685 7.1685 9.2620 9.2620 10.3966 10.3966 10.7992 10.7992 k = 0.3488 0.2014-0.0000 ( 2838 PWs) bands (ev): -7.5128 -7.5128 -7.2264 -7.2264 -3.7369 -3.7369 -3.5992 -3.5992 -3.0987 -3.0987 -2.9617 -2.9617 -2.9121 -2.9121 0.4600 0.4600 1.4345 1.4345 2.1102 2.1102 2.8703 2.8703 3.5649 3.5649 4.2270 4.2270 7.1248 7.1248 9.2527 9.2527 10.3563 10.3563 10.7830 10.7830 k = 0.3605 0.2081-0.0000 ( 2846 PWs) bands (ev): -7.4909 -7.4909 -7.2273 -7.2273 -3.7367 -3.7367 -3.5943 -3.5943 -3.0987 -3.0987 -2.9604 -2.9604 -2.9039 -2.9039 0.4372 0.4372 1.4029 1.4029 2.0880 2.0880 2.8438 2.8438 3.5347 3.5347 4.2141 4.2141 7.0834 7.0834 9.2418 9.2418 10.3166 10.3166 10.7667 10.7667 k = 0.3721 0.2148-0.0000 ( 2846 PWs) bands (ev): -7.4695 -7.4695 -7.2288 -7.2288 -3.7365 -3.7365 -3.5897 -3.5897 -3.0988 -3.0988 -2.9593 -2.9593 -2.8960 -2.8960 0.4132 0.4132 1.3737 1.3737 2.0717 2.0717 2.8200 2.8200 3.5037 3.5037 4.2017 4.2017 7.0447 7.0447 9.2297 9.2297 10.2787 10.2787 10.7506 10.7506 k = 0.3837 0.2215-0.0000 ( 2840 PWs) bands (ev): -7.4489 -7.4489 -7.2307 -7.2307 -3.7364 -3.7364 -3.5856 -3.5856 -3.0989 -3.0989 -2.9582 -2.9582 -2.8884 -2.8884 0.3888 0.3888 1.3465 1.3465 2.0608 2.0608 2.7992 2.7992 3.4723 3.4723 4.1899 4.1899 7.0089 7.0089 9.2171 9.2171 10.2429 10.2429 10.7352 10.7352 k = 0.3953 0.2283-0.0000 ( 2842 PWs) bands (ev): -7.4290 -7.4290 -7.2333 -7.2333 -3.7363 -3.7363 -3.5818 -3.5818 -3.0990 -3.0990 -2.9572 -2.9572 -2.8813 -2.8813 0.3647 0.3647 1.3209 1.3209 2.0547 2.0547 2.7812 2.7812 3.4407 3.4407 4.1789 4.1789 6.9763 6.9763 9.2042 9.2042 10.2099 10.2099 10.7206 10.7206 k = 0.4070 0.2350-0.0000 ( 2834 PWs) bands (ev): -7.4099 -7.4099 -7.2364 -7.2364 -3.7362 -3.7362 -3.5784 -3.5784 -3.0991 -3.0991 -2.9564 -2.9564 -2.8747 -2.8747 0.3416 0.3416 1.2971 1.2971 2.0528 2.0528 2.7662 2.7662 3.4095 3.4095 4.1688 4.1688 6.9469 6.9469 9.1917 9.1917 10.1799 10.1799 10.7069 10.7069 k = 0.4186 0.2417-0.0000 ( 2840 PWs) bands (ev): -7.3917 -7.3917 -7.2403 -7.2403 -3.7361 -3.7361 -3.5754 -3.5754 -3.0992 -3.0992 -2.9557 -2.9557 -2.8688 -2.8688 0.3201 0.3201 1.2751 1.2751 2.0540 2.0540 2.7539 2.7539 3.3792 3.3792 4.1597 4.1597 6.9209 6.9209 9.1799 9.1799 10.1531 10.1531 10.6945 10.6945 k = 0.4302 0.2484-0.0000 ( 2840 PWs) bands (ev): -7.3745 -7.3745 -7.2449 -7.2449 -3.7361 -3.7361 -3.5728 -3.5728 -3.0993 -3.0993 -2.9550 -2.9550 -2.8635 -2.8635 0.3005 0.3005 1.2553 1.2553 2.0574 2.0574 2.7444 2.7444 3.3504 3.3504 4.1517 4.1517 6.8984 6.8984 9.1690 9.1690 10.1296 10.1296 10.6835 10.6835 k = 0.4419 0.2551-0.0000 ( 2840 PWs) bands (ev): -7.3583 -7.3583 -7.2502 -7.2502 -3.7361 -3.7361 -3.5706 -3.5706 -3.0994 -3.0994 -2.9545 -2.9545 -2.8589 -2.8589 0.2834 0.2834 1.2379 1.2379 2.0621 2.0621 2.7373 2.7373 3.3240 3.3240 4.1448 4.1448 6.8793 6.8793 9.1593 9.1593 10.1096 10.1096 10.6740 10.6740 k = 0.4535 0.2618-0.0000 ( 2844 PWs) bands (ev): -7.3432 -7.3432 -7.2563 -7.2563 -3.7361 -3.7361 -3.5688 -3.5688 -3.0995 -3.0995 -2.9541 -2.9541 -2.8550 -2.8550 0.2691 0.2691 1.2231 1.2231 2.0672 2.0672 2.7324 2.7324 3.3007 3.3007 4.1391 4.1391 6.8637 6.8637 9.1511 9.1511 10.0931 10.0931 10.6660 10.6660 k = 0.4651 0.2685-0.0000 ( 2846 PWs) bands (ev): -7.3293 -7.3293 -7.2631 -7.2631 -3.7360 -3.7360 -3.5674 -3.5674 -3.0995 -3.0995 -2.9538 -2.9538 -2.8520 -2.8520 0.2577 0.2577 1.2114 1.2114 2.0720 2.0720 2.7293 2.7293 3.2813 3.2813 4.1346 4.1346 6.8515 6.8515 9.1446 9.1446 10.0803 10.0803 10.6597 10.6597 k = 0.4767 0.2752-0.0000 ( 2846 PWs) bands (ev): -7.3166 -7.3166 -7.2707 -7.2707 -3.7360 -3.7360 -3.5664 -3.5664 -3.0996 -3.0996 -2.9536 -2.9536 -2.8498 -2.8498 0.2494 0.2494 1.2028 1.2028 2.0759 2.0759 2.7275 2.7275 3.2668 3.2668 4.1314 4.1314 6.8429 6.8429 9.1398 9.1398 10.0711 10.0711 10.6552 10.6552 k = 0.4884 0.2820-0.0000 ( 2846 PWs) bands (ev): -7.3059 -7.3059 -7.2783 -7.2783 -3.7360 -3.7360 -3.5658 -3.5658 -3.0996 -3.0996 -2.9534 -2.9534 -2.8485 -2.8485 0.2444 0.2444 1.1976 1.1976 2.0784 2.0784 2.7266 2.7266 3.2578 3.2578 4.1295 4.1295 6.8377 6.8377 9.1370 9.1370 10.0656 10.0656 10.6525 10.6525 k = 0.5000 0.2887-0.0000 ( 2838 PWs) bands (ev): -7.3005 -7.3005 -7.2827 -7.2827 -3.7360 -3.7360 -3.5656 -3.5656 -3.0996 -3.0996 -2.9534 -2.9534 -2.8481 -2.8481 0.2427 0.2427 1.1958 1.1958 2.0793 2.0793 2.7263 2.7263 3.2547 3.2547 4.1288 4.1288 6.8359 6.8359 9.1360 9.1360 10.0637 10.0637 10.6516 10.6516 k = 0.5000 0.2887-0.0000 ( 2838 PWs) bands (ev): -7.3005 -7.3005 -7.2827 -7.2827 -3.7360 -3.7360 -3.5656 -3.5656 -3.0996 -3.0996 -2.9534 -2.9534 -2.8481 -2.8481 0.2427 0.2427 1.1958 1.1958 2.0793 2.0793 2.7263 2.7263 3.2547 3.2547 4.1288 4.1288 6.8359 6.8359 9.1360 9.1360 10.0637 10.0637 10.6516 10.6516 k = 0.4933 0.3002-0.0000 ( 2850 PWs) bands (ev): -7.3003 -7.3003 -7.2825 -7.2825 -3.7358 -3.7358 -3.5657 -3.5657 -3.0993 -3.0993 -2.9534 -2.9534 -2.8483 -2.8483 0.2428 0.2428 1.1970 1.1970 2.0800 2.0800 2.7231 2.7231 3.2540 3.2540 4.1242 4.1242 6.8376 6.8376 9.1439 9.1439 10.0636 10.0636 10.6554 10.6554 k = 0.4867 0.3118-0.0000 ( 2846 PWs) bands (ev): -7.3000 -7.3000 -7.2819 -7.2819 -3.7351 -3.7351 -3.5660 -3.5660 -3.0986 -3.0986 -2.9535 -2.9535 -2.8489 -2.8489 0.2431 0.2431 1.2003 1.2003 2.0822 2.0822 2.7137 2.7137 3.2520 3.2520 4.1104 4.1104 6.8427 6.8427 9.1674 9.1674 10.0637 10.0637 10.6666 10.6666 k = 0.4800 0.3233-0.0000 ( 2838 PWs) bands (ev): -7.2993 -7.2993 -7.2809 -7.2809 -3.7340 -3.7340 -3.5666 -3.5666 -3.0973 -3.0973 -2.9536 -2.9536 -2.8499 -2.8499 0.2436 0.2436 1.2059 1.2059 2.0858 2.0858 2.6984 2.6984 3.2485 3.2485 4.0880 4.0880 6.8506 6.8506 9.2061 9.2061 10.0650 10.0650 10.6845 10.6845 k = 0.4733 0.3349-0.0000 ( 2834 PWs) bands (ev): -7.2984 -7.2984 -7.2795 -7.2795 -3.7325 -3.7325 -3.5673 -3.5673 -3.0956 -3.0956 -2.9538 -2.9538 -2.8514 -2.8514 0.2442 0.2442 1.2137 1.2137 2.0907 2.0907 2.6777 2.6777 3.2433 3.2433 4.0575 4.0575 6.8609 6.8609 9.2593 9.2593 10.0690 10.0690 10.7078 10.7078 k = 0.4667 0.3464-0.0000 ( 2836 PWs) bands (ev): -7.2973 -7.2973 -7.2778 -7.2778 -3.7305 -3.7305 -3.5683 -3.5683 -3.0933 -3.0933 -2.9541 -2.9541 -2.8532 -2.8532 0.2450 0.2450 1.2236 1.2236 2.0967 2.0967 2.6524 2.6524 3.2363 3.2363 4.0197 4.0197 6.8728 6.8728 9.3261 9.3261 10.0772 10.0772 10.7356 10.7356 k = 0.4600 0.3580-0.0000 ( 2834 PWs) bands (ev): -7.2959 -7.2959 -7.2758 -7.2758 -3.7282 -3.7282 -3.5695 -3.5695 -3.0906 -3.0906 -2.9544 -2.9544 -2.8554 -2.8554 0.2459 0.2459 1.2357 1.2357 2.1037 2.1037 2.6233 2.6233 3.2273 3.2273 3.9758 3.9758 6.8853 6.8853 9.4055 9.4055 10.0915 10.0915 10.7665 10.7665 k = 0.4533 0.3695-0.0000 ( 2834 PWs) bands (ev): -7.2943 -7.2943 -7.2734 -7.2734 -3.7254 -3.7254 -3.5709 -3.5709 -3.0874 -3.0874 -2.9547 -2.9547 -2.8581 -2.8581 0.2467 0.2467 1.2499 1.2499 2.1111 2.1111 2.5914 2.5914 3.2159 3.2159 3.9268 3.9268 6.8976 6.8976 9.4963 9.4963 10.1133 10.1133 10.7996 10.7996 k = 0.4467 0.3811-0.0000 ( 2836 PWs) bands (ev): -7.2925 -7.2925 -7.2708 -7.2708 -3.7222 -3.7222 -3.5725 -3.5725 -3.0838 -3.0838 -2.9551 -2.9551 -2.8611 -2.8611 0.2476 0.2476 1.2660 1.2660 2.1187 2.1187 2.5578 2.5578 3.2022 3.2022 3.8741 3.8741 6.9089 6.9089 9.5972 9.5972 10.1439 10.1439 10.8341 10.8341 k = 0.4400 0.3926-0.0000 ( 2840 PWs) bands (ev): -7.2904 -7.2904 -7.2680 -7.2680 -3.7187 -3.7187 -3.5743 -3.5743 -3.0798 -3.0798 -2.9555 -2.9555 -2.8644 -2.8644 0.2484 0.2484 1.2841 1.2841 2.1259 2.1259 2.5237 2.5237 3.1858 3.1858 3.8187 3.8187 6.9182 6.9182 9.7069 9.7069 10.1844 10.1844 10.8691 10.8691 k = 0.4333 0.4041-0.0000 ( 2840 PWs) bands (ev): -7.2882 -7.2882 -7.2650 -7.2650 -3.7148 -3.7148 -3.5764 -3.5764 -3.0753 -3.0753 -2.9559 -2.9559 -2.8681 -2.8681 0.2491 0.2491 1.3040 1.3040 2.1319 2.1319 2.4903 2.4903 3.1666 3.1666 3.7621 3.7621 6.9250 6.9250 9.8240 9.8240 10.2355 10.2355 10.9042 10.9042 k = 0.4267 0.4157-0.0000 ( 2844 PWs) bands (ev): -7.2858 -7.2858 -7.2619 -7.2619 -3.7106 -3.7106 -3.5787 -3.5787 -3.0705 -3.0705 -2.9564 -2.9564 -2.8721 -2.8721 0.2496 0.2496 1.3257 1.3257 2.1358 2.1358 2.4588 2.4588 3.1448 3.1448 3.7055 3.7055 6.9288 6.9288 9.9469 9.9469 10.2974 10.2974 10.9389 10.9389 k = 0.4200 0.4272-0.0000 ( 2848 PWs) bands (ev): -7.2833 -7.2833 -7.2587 -7.2587 -3.7061 -3.7061 -3.5812 -3.5812 -3.0654 -3.0654 -2.9569 -2.9569 -2.8764 -2.8764 0.2498 0.2498 1.3490 1.3490 2.1366 2.1366 2.4305 2.4305 3.1205 3.1205 3.6498 3.6498 6.9296 6.9296 10.0742 10.0742 10.3700 10.3700 10.9728 10.9728 k = 0.4133 0.4388-0.0000 ( 2860 PWs) bands (ev): -7.2806 -7.2806 -7.2555 -7.2555 -3.7014 -3.7014 -3.5839 -3.5839 -3.0599 -3.0599 -2.9574 -2.9574 -2.8810 -2.8810 0.2497 0.2497 1.3737 1.3737 2.1334 2.1334 2.4062 2.4062 3.0944 3.0944 3.5959 3.5959 6.9273 6.9273 10.2040 10.2040 10.4530 10.4530 11.0057 11.0057 k = 0.4067 0.4503-0.0000 ( 2864 PWs) bands (ev): -7.2777 -7.2777 -7.2524 -7.2524 -3.6964 -3.6964 -3.5869 -3.5869 -3.0542 -3.0542 -2.9579 -2.9579 -2.8857 -2.8857 0.2493 0.2493 1.3997 1.3997 2.1258 2.1258 2.3863 2.3863 3.0675 3.0675 3.5444 3.5444 6.9223 6.9223 10.3343 10.3343 10.5457 10.5457 11.0374 11.0374 k = 0.4000 0.4619-0.0000 ( 2864 PWs) bands (ev): -7.2748 -7.2748 -7.2494 -7.2494 -3.6912 -3.6912 -3.5900 -3.5900 -3.0483 -3.0483 -2.9584 -2.9584 -2.8907 -2.8907 0.2485 0.2485 1.4268 1.4268 2.1142 2.1142 2.3700 2.3700 3.0411 3.0411 3.4955 3.4955 6.9148 6.9148 10.4628 10.4628 10.6470 10.6470 11.0679 11.0679 k = 0.3933 0.4734-0.0000 ( 2864 PWs) bands (ev): -7.2718 -7.2718 -7.2466 -7.2466 -3.6859 -3.6859 -3.5933 -3.5933 -3.0422 -3.0422 -2.9589 -2.9589 -2.8958 -2.8958 0.2473 0.2473 1.4547 1.4547 2.0994 2.0994 2.3557 2.3557 3.0170 3.0170 3.4492 3.4492 6.9054 6.9054 10.5868 10.5868 10.7552 10.7552 11.0975 11.0975 k = 0.3867 0.4850-0.0000 ( 2862 PWs) bands (ev): -7.2686 -7.2686 -7.2441 -7.2441 -3.6805 -3.6805 -3.5969 -3.5969 -3.0360 -3.0360 -2.9595 -2.9595 -2.9009 -2.9009 0.2457 0.2457 1.4831 1.4831 2.0830 2.0830 2.3417 2.3417 2.9970 2.9970 3.4054 3.4054 6.8948 6.8948 10.7034 10.7034 10.8674 10.8674 11.1273 11.1273 k = 0.3800 0.4965-0.0000 ( 2870 PWs) bands (ev): -7.2655 -7.2655 -7.2420 -7.2420 -3.6750 -3.6750 -3.6006 -3.6006 -3.0299 -3.0299 -2.9601 -2.9601 -2.9059 -2.9059 0.2439 0.2439 1.5115 1.5115 2.0661 2.0661 2.3263 2.3263 2.9829 2.9829 3.3636 3.3636 6.8835 6.8835 10.8101 10.8101 10.9772 10.9772 11.1606 11.1606 k = 0.3733 0.5081-0.0000 ( 2862 PWs) bands (ev): -7.2623 -7.2623 -7.2402 -7.2402 -3.6696 -3.6696 -3.6044 -3.6044 -3.0239 -3.0239 -2.9607 -2.9607 -2.9109 -2.9109 0.2418 0.2418 1.5396 1.5396 2.0498 2.0498 2.3087 2.3087 2.9758 2.9758 3.3236 3.3236 6.8721 6.8721 10.9046 10.9046 11.0692 11.0692 11.2088 11.2088 k = 0.3667 0.5196-0.0000 ( 2866 PWs) bands (ev): -7.2591 -7.2591 -7.2390 -7.2390 -3.6642 -3.6642 -3.6083 -3.6083 -3.0181 -3.0181 -2.9613 -2.9613 -2.9155 -2.9155 0.2396 0.2396 1.5665 1.5665 2.0348 2.0348 2.2893 2.2893 2.9763 2.9763 3.2851 3.2851 6.8613 6.8613 10.9849 10.9849 11.1247 11.1247 11.2855 11.2855 k = 0.3600 0.5312-0.0000 ( 2862 PWs) bands (ev): -7.2559 -7.2559 -7.2384 -7.2384 -3.6591 -3.6591 -3.6122 -3.6122 -3.0128 -3.0128 -2.9620 -2.9620 -2.9197 -2.9197 0.2374 0.2374 1.5914 1.5914 2.0215 2.0215 2.2693 2.2693 2.9840 2.9840 3.2480 3.2480 6.8515 6.8515 11.0496 11.0496 11.1529 11.1529 11.3754 11.3754 k = 0.3533 0.5427-0.0000 ( 2862 PWs) bands (ev): -7.2527 -7.2527 -7.2384 -7.2384 -3.6543 -3.6543 -3.6160 -3.6160 -3.0082 -3.0082 -2.9627 -2.9627 -2.9233 -2.9233 0.2353 0.2353 1.6131 1.6131 2.0103 2.0103 2.2504 2.2504 2.9980 2.9980 3.2125 3.2125 6.8434 6.8434 11.0984 11.0984 11.1689 11.1689 11.4566 11.4566 k = 0.3467 0.5543-0.0000 ( 2854 PWs) bands (ev): -7.2496 -7.2496 -7.2392 -7.2392 -3.6501 -3.6501 -3.6195 -3.6195 -3.0046 -3.0046 -2.9633 -2.9633 -2.9260 -2.9260 0.2336 0.2336 1.6303 1.6303 2.0014 2.0014 2.2350 2.2350 3.0163 3.0163 3.1798 3.1798 6.8371 6.8371 11.1315 11.1315 11.1784 11.1784 11.5174 11.5174 k = 0.3400 0.5658-0.0000 ( 2854 PWs) bands (ev): -7.2467 -7.2467 -7.2406 -7.2406 -3.6470 -3.6470 -3.6221 -3.6221 -3.0023 -3.0023 -2.9637 -2.9637 -2.9277 -2.9277 0.2324 0.2324 1.6415 1.6415 1.9955 1.9955 2.2249 2.2249 3.0350 3.0350 3.1530 3.1530 6.8332 6.8332 11.1499 11.1499 11.1837 11.1837 11.5528 11.5528 k = 0.3333 0.5774-0.0000 ( 2856 PWs) bands (ev): -7.2447 -7.2447 -7.2421 -7.2421 -3.6459 -3.6459 -3.6231 -3.6231 -3.0015 -3.0015 -2.9638 -2.9638 -2.9283 -2.9283 0.2320 0.2320 1.6454 1.6454 1.9934 1.9934 2.2214 2.2214 3.0443 3.0443 3.1410 3.1410 6.8318 6.8318 11.1554 11.1554 11.1856 11.1856 11.5637 11.5637 k = 0.3333 0.5774-0.0000 ( 2856 PWs) bands (ev): -7.2447 -7.2447 -7.2421 -7.2421 -3.6459 -3.6459 -3.6231 -3.6231 -3.0015 -3.0015 -2.9638 -2.9638 -2.9283 -2.9283 0.2320 0.2320 1.6454 1.6454 1.9934 1.9934 2.2214 2.2214 3.0443 3.0443 3.1410 3.1410 6.8318 6.8318 11.1554 11.1554 11.1856 11.1856 11.5637 11.5637 k = 0.3267 0.5658-0.0000 ( 2852 PWs) bands (ev): -7.2471 -7.2471 -7.2403 -7.2403 -3.6470 -3.6470 -3.6221 -3.6221 -3.0022 -3.0022 -2.9637 -2.9637 -2.9277 -2.9277 0.2325 0.2325 1.6415 1.6415 1.9956 1.9956 2.2250 2.2250 3.0342 3.0342 3.1536 3.1536 6.8332 6.8332 11.1510 11.1510 11.1833 11.1833 11.5547 11.5547 k = 0.3200 0.5543-0.0000 ( 2860 PWs) bands (ev): -7.2514 -7.2514 -7.2376 -7.2376 -3.6499 -3.6499 -3.6197 -3.6197 -3.0043 -3.0043 -2.9635 -2.9635 -2.9262 -2.9262 0.2341 0.2341 1.6305 1.6305 2.0019 2.0019 2.2354 2.2354 3.0122 3.0122 3.1831 3.1831 6.8376 6.8376 11.1394 11.1394 11.1758 11.1758 11.5315 11.5315 k = 0.3133 0.5427-0.0000 ( 2852 PWs) bands (ev): -7.2568 -7.2568 -7.2350 -7.2350 -3.6537 -3.6537 -3.6167 -3.6167 -3.0074 -3.0074 -2.9633 -2.9633 -2.9238 -2.9238 0.2371 0.2371 1.6139 1.6139 2.0114 2.0114 2.2520 2.2520 2.9874 2.9874 3.2204 3.2204 6.8449 6.8449 11.1221 11.1221 11.1634 11.1634 11.4989 11.4989 k = 0.3067 0.5312-0.0000 ( 2864 PWs) bands (ev): -7.2634 -7.2634 -7.2325 -7.2325 -3.6581 -3.6581 -3.6135 -3.6135 -3.0113 -3.0113 -2.9631 -2.9631 -2.9209 -2.9209 0.2416 0.2416 1.5937 1.5937 2.0229 2.0229 2.2740 2.2740 2.9638 2.9638 3.2618 3.2618 6.8553 6.8553 11.0998 11.0998 11.1465 11.1465 11.4606 11.4606 k = 0.3000 0.5196-0.0000 ( 2868 PWs) bands (ev): -7.2711 -7.2711 -7.2302 -7.2302 -3.6627 -3.6627 -3.6104 -3.6104 -3.0155 -3.0155 -2.9631 -2.9631 -2.9178 -2.9178 0.2477 0.2477 1.5718 1.5718 2.0348 2.0348 2.3005 2.3005 2.9434 2.9434 3.3056 3.3056 6.8687 6.8687 11.0729 11.0729 11.1260 11.1260 11.4193 11.4193 k = 0.2933 0.5081-0.0000 ( 2860 PWs) bands (ev): -7.2799 -7.2799 -7.2280 -7.2280 -3.6674 -3.6674 -3.6075 -3.6075 -3.0201 -3.0201 -2.9633 -2.9633 -2.9146 -2.9146 0.2556 0.2556 1.5497 1.5497 2.0458 2.0458 2.3308 2.3308 2.9275 2.9275 3.3512 3.3512 6.8851 6.8851 11.0418 11.0418 11.1023 11.1023 11.3766 11.3766 k = 0.2867 0.4965-0.0000 ( 2860 PWs) bands (ev): -7.2899 -7.2899 -7.2260 -7.2260 -3.6721 -3.6721 -3.6050 -3.6050 -3.0247 -3.0247 -2.9636 -2.9636 -2.9117 -2.9117 0.2654 0.2654 1.5287 1.5287 2.0549 2.0549 2.3642 2.3642 2.9170 2.9170 3.3979 3.3979 6.9045 6.9045 11.0065 11.0065 11.0763 11.0763 11.3340 11.3340 k = 0.2800 0.4850-0.0000 ( 2864 PWs) bands (ev): -7.3011 -7.3011 -7.2242 -7.2242 -3.6768 -3.6768 -3.6028 -3.6028 -3.0293 -3.0293 -2.9641 -2.9641 -2.9090 -2.9090 0.2770 0.2770 1.5098 1.5098 2.0611 2.0611 2.4004 2.4004 2.9127 2.9127 3.4454 3.4454 6.9266 6.9266 10.9673 10.9673 11.0484 11.0484 11.2927 11.2927 k = 0.2733 0.4734-0.0000 ( 2866 PWs) bands (ev): -7.3135 -7.3135 -7.2226 -7.2226 -3.6814 -3.6814 -3.6011 -3.6011 -3.0339 -3.0339 -2.9647 -2.9647 -2.9068 -2.9068 0.2904 0.2904 1.4936 1.4936 2.0639 2.0639 2.4389 2.4389 2.9152 2.9152 3.4933 3.4933 6.9514 6.9514 10.9243 10.9243 11.0191 11.0191 11.2534 11.2534 k = 0.2667 0.4619-0.0000 ( 2856 PWs) bands (ev): -7.3270 -7.3270 -7.2212 -7.2212 -3.6859 -3.6859 -3.5998 -3.5998 -3.0384 -3.0384 -2.9654 -2.9654 -2.9051 -2.9051 0.3056 0.3056 1.4807 1.4807 2.0631 2.0631 2.4795 2.4795 2.9245 2.9245 3.5413 3.5413 6.9787 6.9787 10.8775 10.8775 10.9887 10.9887 11.2171 11.2171 k = 0.2600 0.4503-0.0000 ( 2862 PWs) bands (ev): -7.3417 -7.3417 -7.2200 -7.2200 -3.6902 -3.6902 -3.5989 -3.5989 -3.0427 -3.0427 -2.9662 -2.9662 -2.9040 -2.9040 0.3226 0.3226 1.4715 1.4715 2.0590 2.0590 2.5220 2.5220 2.9403 2.9403 3.5892 3.5892 7.0084 7.0084 10.8271 10.8271 10.9574 10.9574 11.1844 11.1844 k = 0.2533 0.4388-0.0000 ( 2854 PWs) bands (ev): -7.3574 -7.3574 -7.2191 -7.2191 -3.6943 -3.6943 -3.5986 -3.5986 -3.0469 -3.0469 -2.9672 -2.9672 -2.9036 -2.9036 0.3410 0.3410 1.4662 1.4662 2.0523 2.0523 2.5664 2.5664 2.9622 2.9622 3.6367 3.6367 7.0402 7.0402 10.7733 10.7733 10.9257 10.9257 11.1559 11.1559 k = 0.2467 0.4272-0.0000 ( 2858 PWs) bands (ev): -7.3742 -7.3742 -7.2183 -7.2183 -3.6983 -3.6983 -3.5987 -3.5987 -3.0508 -3.0508 -2.9683 -2.9683 -2.9038 -2.9038 0.3607 0.3607 1.4651 1.4651 2.0438 2.0438 2.6124 2.6124 2.9894 2.9894 3.6836 3.6836 7.0740 7.0740 10.7163 10.7163 10.8936 10.8936 11.1317 11.1317 k = 0.2400 0.4157-0.0000 ( 2852 PWs) bands (ev): -7.3920 -7.3920 -7.2178 -7.2178 -3.7021 -3.7021 -3.5993 -3.5993 -3.0546 -3.0546 -2.9696 -2.9696 -2.9048 -2.9048 0.3815 0.3815 1.4682 1.4682 2.0345 2.0345 2.6599 2.6599 3.0211 3.0211 3.7297 3.7297 7.1096 7.1096 10.6563 10.6563 10.8615 10.8615 11.1118 11.1118 k = 0.2333 0.4041-0.0000 ( 2848 PWs) bands (ev): -7.4107 -7.4107 -7.2175 -7.2175 -3.7056 -3.7056 -3.6004 -3.6004 -3.0582 -3.0582 -2.9709 -2.9709 -2.9063 -2.9063 0.4028 0.4028 1.4757 1.4757 2.0257 2.0257 2.7087 2.7087 3.0565 3.0565 3.7748 3.7748 7.1468 7.1468 10.5936 10.5936 10.8296 10.8296 11.0952 11.0952 k = 0.2267 0.3926-0.0000 ( 2846 PWs) bands (ev): -7.4303 -7.4303 -7.2174 -7.2174 -3.7090 -3.7090 -3.6020 -3.6020 -3.0616 -3.0616 -2.9725 -2.9725 -2.9086 -2.9086 0.4244 0.4244 1.4875 1.4875 2.0185 2.0185 2.7585 2.7585 3.0949 3.0949 3.8187 3.8187 7.1853 7.1853 10.5286 10.5286 10.7982 10.7982 11.0800 11.0800 k = 0.2200 0.3811-0.0000 ( 2846 PWs) bands (ev): -7.4506 -7.4506 -7.2175 -7.2175 -3.7122 -3.7122 -3.6040 -3.6040 -3.0648 -3.0648 -2.9741 -2.9741 -2.9114 -2.9114 0.4457 0.4457 1.5036 1.5036 2.0140 2.0140 2.8091 2.8091 3.1356 3.1356 3.8613 3.8613 7.2248 7.2248 10.4617 10.4617 10.7670 10.7670 11.0618 11.0618 k = 0.2133 0.3695-0.0000 ( 2846 PWs) bands (ev): -7.4717 -7.4717 -7.2178 -7.2178 -3.7151 -3.7151 -3.6066 -3.6066 -3.0678 -3.0678 -2.9759 -2.9759 -2.9148 -2.9148 0.4662 0.4662 1.5241 1.5241 2.0132 2.0132 2.8602 2.8602 3.1782 3.1782 3.9023 3.9023 7.2651 7.2651 10.3932 10.3932 10.7359 10.7359 11.0369 11.0369 k = 0.2067 0.3580-0.0000 ( 2846 PWs) bands (ev): -7.4934 -7.4934 -7.2184 -7.2184 -3.7179 -3.7179 -3.6096 -3.6096 -3.0707 -3.0707 -2.9778 -2.9778 -2.9187 -2.9187 0.4854 0.4854 1.5488 1.5488 2.0170 2.0170 2.9116 2.9116 3.2221 3.2221 3.9417 3.9417 7.3059 7.3059 10.3235 10.3235 10.7039 10.7039 11.0056 11.0056 k = 0.2000 0.3464-0.0000 ( 2842 PWs) bands (ev): -7.5155 -7.5155 -7.2191 -7.2191 -3.7205 -3.7205 -3.6130 -3.6130 -3.0734 -3.0734 -2.9798 -2.9798 -2.9231 -2.9231 0.5027 0.5027 1.5779 1.5779 2.0262 2.0262 2.9631 2.9631 3.2669 3.2669 3.9794 3.9794 7.3468 7.3468 10.2532 10.2532 10.6697 10.6697 10.9714 10.9714 k = 0.1933 0.3349-0.0000 ( 2842 PWs) bands (ev): -7.5382 -7.5382 -7.2200 -7.2200 -3.7229 -3.7229 -3.6168 -3.6168 -3.0761 -3.0761 -2.9820 -2.9820 -2.9278 -2.9278 0.5176 0.5176 1.6114 1.6114 2.0414 2.0414 3.0144 3.0144 3.3124 3.3124 4.0152 4.0152 7.3875 7.3875 10.1828 10.1828 10.6314 10.6314 10.9378 10.9378 k = 0.1867 0.3233-0.0000 ( 2834 PWs) bands (ev): -7.5611 -7.5611 -7.2211 -7.2211 -3.7251 -3.7251 -3.6210 -3.6210 -3.0786 -3.0786 -2.9843 -2.9843 -2.9328 -2.9328 0.5298 0.5298 1.6492 1.6492 2.0628 2.0628 3.0653 3.0653 3.3582 3.3582 4.0491 4.0491 7.4274 7.4274 10.1127 10.1127 10.5870 10.5870 10.9080 10.9080 k = 0.1800 0.3118-0.0000 ( 2832 PWs) bands (ev): -7.5842 -7.5842 -7.2224 -7.2224 -3.7273 -3.7273 -3.6256 -3.6256 -3.0810 -3.0810 -2.9868 -2.9868 -2.9379 -2.9379 0.5388 0.5388 1.6916 1.6916 2.0908 2.0908 3.1156 3.1156 3.4042 3.4042 4.0810 4.0810 7.4661 7.4661 10.0438 10.0438 10.5352 10.5352 10.8845 10.8845 k = 0.1733 0.3002-0.0000 ( 2828 PWs) bands (ev): -7.6075 -7.6075 -7.2238 -7.2238 -3.7292 -3.7292 -3.6305 -3.6305 -3.0834 -3.0834 -2.9894 -2.9894 -2.9431 -2.9431 0.5446 0.5446 1.7385 1.7385 2.1251 2.1251 3.1651 3.1651 3.4500 3.4500 4.1110 4.1110 7.5028 7.5028 9.9766 9.9766 10.4761 10.4761 10.8679 10.8679 k = 0.1667 0.2887-0.0000 ( 2832 PWs) bands (ev): -7.6309 -7.6309 -7.2254 -7.2254 -3.7311 -3.7311 -3.6357 -3.6357 -3.0859 -3.0859 -2.9921 -2.9921 -2.9483 -2.9483 0.5472 0.5472 1.7899 1.7899 2.1656 2.1656 3.2138 3.2138 3.4956 3.4956 4.1389 4.1389 7.5369 7.5369 9.9121 9.9121 10.4105 10.4105 10.8579 10.8579 k = 0.1600 0.2771-0.0000 ( 2832 PWs) bands (ev): -7.6541 -7.6541 -7.2271 -7.2271 -3.7329 -3.7329 -3.6411 -3.6411 -3.0883 -3.0883 -2.9950 -2.9950 -2.9533 -2.9533 0.5466 0.5466 1.8458 1.8458 2.2119 2.2119 3.2614 3.2614 3.5407 3.5407 4.1649 4.1649 7.5674 7.5674 9.8513 9.8513 10.3396 10.3396 10.8532 10.8532 k = 0.1533 0.2656-0.0000 ( 2838 PWs) bands (ev): -7.6772 -7.6772 -7.2289 -7.2289 -3.7346 -3.7346 -3.6467 -3.6467 -3.0908 -3.0908 -2.9981 -2.9981 -2.9582 -2.9582 0.5431 0.5431 1.9060 1.9060 2.2636 2.2636 3.3081 3.3081 3.5852 3.5852 4.1889 4.1889 7.5934 7.5934 9.7952 9.7952 10.2646 10.2646 10.8524 10.8524 k = 0.1467 0.2540-0.0000 ( 2834 PWs) bands (ev): -7.7000 -7.7000 -7.2308 -7.2308 -3.7362 -3.7362 -3.6525 -3.6525 -3.0934 -3.0934 -3.0012 -3.0012 -2.9627 -2.9627 0.5370 0.5370 1.9702 1.9702 2.3201 2.3201 3.3537 3.3537 3.6289 3.6289 4.2109 4.2109 7.6136 7.6136 9.7449 9.7449 10.1865 10.1865 10.8538 10.8538 k = 0.1400 0.2425-0.0000 ( 2832 PWs) bands (ev): -7.7225 -7.7225 -7.2328 -7.2328 -3.7377 -3.7377 -3.6584 -3.6584 -3.0961 -3.0961 -3.0044 -3.0044 -2.9670 -2.9670 0.5287 0.5287 2.0381 2.0381 2.3808 2.3808 3.3984 3.3984 3.6718 3.6718 4.2311 4.2311 7.6269 7.6269 9.7017 9.7017 10.1063 10.1063 10.8562 10.8562 k = 0.1333 0.2309-0.0000 ( 2824 PWs) bands (ev): -7.7445 -7.7445 -7.2349 -7.2349 -3.7393 -3.7393 -3.6643 -3.6643 -3.0989 -3.0989 -3.0076 -3.0076 -2.9708 -2.9708 0.5185 0.5185 2.1091 2.1091 2.4451 2.4451 3.4422 3.4422 3.7136 3.7136 4.2496 4.2496 7.6322 7.6322 9.6664 9.6664 10.0247 10.0247 10.8579 10.8579 k = 0.1267 0.2194-0.0000 ( 2830 PWs) bands (ev): -7.7660 -7.7660 -7.2370 -7.2370 -3.7408 -3.7408 -3.6702 -3.6702 -3.1020 -3.1020 -3.0108 -3.0108 -2.9743 -2.9743 0.5069 0.5069 2.1828 2.1828 2.5126 2.5126 3.4854 3.4854 3.7543 3.7543 4.2663 4.2663 7.6282 7.6282 9.6395 9.6395 9.9429 9.9429 10.8576 10.8576 k = 0.1200 0.2078-0.0000 ( 2830 PWs) bands (ev): -7.7869 -7.7869 -7.2391 -7.2391 -3.7423 -3.7423 -3.6760 -3.6760 -3.1052 -3.1052 -3.0139 -3.0139 -2.9775 -2.9775 0.4942 0.4942 2.2583 2.2583 2.5826 2.5826 3.5281 3.5281 3.7938 3.7938 4.2814 4.2814 7.6143 7.6143 9.6201 9.6201 9.8630 9.8630 10.8543 10.8543 k = 0.1133 0.1963-0.0000 ( 2832 PWs) bands (ev): -7.8071 -7.8071 -7.2413 -7.2413 -3.7438 -3.7438 -3.6817 -3.6817 -3.1085 -3.1085 -3.0169 -3.0169 -2.9803 -2.9803 0.4807 0.4807 2.3351 2.3351 2.6545 2.6545 3.5706 3.5706 3.8319 3.8319 4.2950 4.2950 7.5899 7.5899 9.6032 9.6032 9.7908 9.7908 10.8471 10.8471 k = 0.1067 0.1848-0.0000 ( 2830 PWs) bands (ev): -7.8266 -7.8266 -7.2434 -7.2434 -3.7453 -3.7453 -3.6873 -3.6873 -3.1120 -3.1120 -3.0196 -3.0196 -2.9828 -2.9828 0.4668 0.4668 2.4123 2.4123 2.7280 2.7280 3.6131 3.6131 3.8687 3.8687 4.3071 4.3071 7.5551 7.5551 9.5746 9.5746 9.7409 9.7409 10.8354 10.8354 k = 0.1000 0.1732-0.0000 ( 2830 PWs) bands (ev): -7.8452 -7.8452 -7.2455 -7.2455 -3.7469 -3.7469 -3.6926 -3.6926 -3.1157 -3.1157 -3.0221 -3.0221 -2.9851 -2.9851 0.4527 0.4527 2.4888 2.4888 2.8025 2.8025 3.6560 3.6560 3.9040 3.9040 4.3179 4.3179 7.5102 7.5102 9.5184 9.5184 9.7291 9.7291 10.8191 10.8191 k = 0.0933 0.1617-0.0000 ( 2834 PWs) bands (ev): -7.8629 -7.8629 -7.2476 -7.2476 -3.7485 -3.7485 -3.6976 -3.6976 -3.1194 -3.1194 -3.0243 -3.0243 -2.9871 -2.9871 0.4387 0.4387 2.5637 2.5637 2.8777 2.8777 3.6995 3.6995 3.9379 3.9379 4.3275 4.3275 7.4563 7.4563 9.4421 9.4421 9.7477 9.7477 10.7986 10.7986 k = 0.0867 0.1501-0.0000 ( 2830 PWs) bands (ev): -7.8797 -7.8797 -7.2496 -7.2496 -3.7502 -3.7502 -3.7023 -3.7023 -3.1231 -3.1231 -3.0263 -3.0263 -2.9889 -2.9889 0.4250 0.4250 2.6360 2.6360 2.9529 2.9529 3.7438 3.7438 3.9703 3.9703 4.3359 4.3359 7.3945 7.3945 9.3575 9.3575 9.7843 9.7843 10.7745 10.7745 k = 0.0800 0.1386-0.0000 ( 2828 PWs) bands (ev): -7.8955 -7.8955 -7.2516 -7.2516 -3.7519 -3.7519 -3.7066 -3.7066 -3.1268 -3.1268 -3.0280 -3.0280 -2.9905 -2.9905 0.4117 0.4117 2.7045 2.7045 3.0279 3.0279 3.7891 3.7891 4.0014 4.0014 4.3433 4.3433 7.3263 7.3263 9.2700 9.2700 9.8326 9.8326 10.7480 10.7480 k = 0.0733 0.1270-0.0000 ( 2832 PWs) bands (ev): -7.9101 -7.9101 -7.2535 -7.2535 -3.7537 -3.7537 -3.7105 -3.7105 -3.1304 -3.1304 -3.0295 -3.0295 -2.9919 -2.9919 0.3990 0.3990 2.7684 2.7684 3.1020 3.1020 3.8354 3.8354 4.0311 4.0311 4.3495 4.3495 7.2533 7.2533 9.1822 9.1822 9.8893 9.8893 10.7201 10.7201 k = 0.0667 0.1155-0.0000 ( 2827 PWs) bands (ev): -7.9237 -7.9237 -7.2552 -7.2552 -3.7556 -3.7556 -3.7139 -3.7139 -3.1339 -3.1339 -3.0307 -3.0307 -2.9932 -2.9932 0.3871 0.3871 2.8269 2.8269 3.1746 3.1746 3.8825 3.8825 4.0595 4.0595 4.3548 4.3548 7.1771 7.1771 9.0958 9.0958 9.9518 9.9518 10.6921 10.6921 k = 0.0600 0.1039-0.0000 ( 2827 PWs) bands (ev): -7.9361 -7.9361 -7.2569 -7.2569 -3.7574 -3.7574 -3.7170 -3.7170 -3.1372 -3.1372 -3.0318 -3.0318 -2.9943 -2.9943 0.3760 0.3760 2.8793 2.8793 3.2447 3.2447 3.9300 3.9300 4.0867 4.0867 4.3591 4.3591 7.0996 7.0996 9.0121 9.0121 10.0180 10.0180 10.6653 10.6653 k = 0.0533 0.0924-0.0000 ( 2827 PWs) bands (ev): -7.9473 -7.9473 -7.2584 -7.2584 -3.7593 -3.7593 -3.7196 -3.7196 -3.1403 -3.1403 -3.0327 -3.0327 -2.9953 -2.9953 0.3659 0.3659 2.9256 2.9256 3.3115 3.3115 3.9772 3.9772 4.1129 4.1129 4.3623 4.3623 7.0225 7.0225 8.9324 8.9324 10.0853 10.0853 10.6411 10.6411 k = 0.0467 0.0808-0.0000 ( 2823 PWs) bands (ev): -7.9573 -7.9573 -7.2597 -7.2597 -3.7610 -3.7610 -3.7219 -3.7219 -3.1432 -3.1432 -3.0334 -3.0334 -2.9961 -2.9961 0.3568 0.3568 2.9655 2.9655 3.3737 3.3737 4.0230 4.0230 4.1383 4.1383 4.3644 4.3644 6.9477 6.9477 8.8580 8.8580 10.1511 10.1511 10.6208 10.6208 k = 0.0400 0.0693-0.0000 ( 2827 PWs) bands (ev): -7.9660 -7.9660 -7.2609 -7.2609 -3.7627 -3.7627 -3.7237 -3.7237 -3.1457 -3.1457 -3.0340 -3.0340 -2.9968 -2.9968 0.3487 0.3487 2.9993 2.9993 3.4301 3.4301 4.0662 4.0662 4.1634 4.1634 4.3652 4.3652 6.8771 6.8771 8.7902 8.7902 10.2123 10.2123 10.6060 10.6060 k = 0.0333 0.0577-0.0000 ( 2831 PWs) bands (ev): -7.9735 -7.9735 -7.2619 -7.2619 -3.7642 -3.7642 -3.7252 -3.7252 -3.1479 -3.1479 -3.0345 -3.0345 -2.9974 -2.9974 0.3419 0.3419 3.0272 3.0272 3.4797 3.4797 4.1045 4.1045 4.1889 4.1889 4.3643 4.3643 6.8128 6.8128 8.7302 8.7302 10.2655 10.2655 10.5980 10.5980 k = 0.0267 0.0462-0.0000 ( 2831 PWs) bands (ev): -7.9795 -7.9795 -7.2628 -7.2628 -3.7655 -3.7655 -3.7264 -3.7264 -3.1497 -3.1497 -3.0349 -3.0349 -2.9978 -2.9978 0.3362 0.3362 3.0495 3.0495 3.5214 3.5214 4.1361 4.1361 4.2156 4.2156 4.3614 4.3614 6.7566 6.7566 8.6793 8.6793 10.3075 10.3075 10.5980 10.5980 k = 0.0200 0.0346-0.0000 ( 2831 PWs) bands (ev): -7.9843 -7.9843 -7.2635 -7.2635 -3.7665 -3.7665 -3.7273 -3.7273 -3.1511 -3.1511 -3.0352 -3.0352 -2.9982 -2.9982 0.3318 0.3318 3.0664 3.0664 3.5546 3.5546 4.1595 4.1595 4.2435 4.2435 4.3560 4.3560 6.7104 6.7104 8.6384 8.6384 10.3368 10.3368 10.6050 10.6050 k = 0.0133 0.0231-0.0000 ( 2831 PWs) bands (ev): -7.9877 -7.9877 -7.2640 -7.2640 -3.7673 -3.7673 -3.7280 -3.7280 -3.1521 -3.1521 -3.0354 -3.0354 -2.9984 -2.9984 0.3286 0.3286 3.0783 3.0783 3.5786 3.5786 4.1752 4.1752 4.2707 4.2707 4.3474 4.3474 6.6760 6.6760 8.6085 8.6085 10.3545 10.3545 10.6155 10.6155 k = 0.0067 0.0115-0.0000 ( 2827 PWs) bands (ev): -7.9898 -7.9898 -7.2642 -7.2642 -3.7678 -3.7678 -3.7284 -3.7284 -3.1528 -3.1528 -3.0355 -3.0355 -2.9986 -2.9986 0.3266 0.3266 3.0854 3.0854 3.5931 3.5931 4.1842 4.1842 4.2951 4.2951 4.3354 4.3354 6.6548 6.6548 8.5903 8.5903 10.3633 10.3633 10.6245 10.6245 k = 0.0000 0.0000 0.0000 ( 2827 PWs) bands (ev): -7.9904 -7.9904 -7.2643 -7.2643 -3.7679 -3.7679 -3.7285 -3.7285 -3.1530 -3.1530 -3.0355 -3.0355 -2.9987 -2.9987 0.3260 0.3260 3.0877 3.0877 3.5979 3.5979 4.1871 4.1871 4.3106 4.3106 4.3242 4.3242 6.6476 6.6476 8.5842 8.5842 10.3660 10.3660 10.6280 10.6280 k = 0.0000 0.0000 0.0000 ( 2827 PWs) bands (ev): -7.9904 -7.9904 -7.2643 -7.2643 -3.7679 -3.7679 -3.7285 -3.7285 -3.1530 -3.1530 -3.0355 -3.0355 -2.9987 -2.9987 0.3260 0.3260 3.0877 3.0877 3.5979 3.5979 4.1871 4.1871 4.3106 4.3106 4.3242 4.3242 6.6476 6.6476 8.5842 8.5842 10.3660 10.3660 10.6280 10.6280 k = 0.0000 0.0000 0.0135 ( 2833 PWs) bands (ev): -7.9899 -7.9899 -7.2652 -7.2652 -3.7679 -3.7679 -3.7285 -3.7285 -3.1530 -3.1530 -3.0355 -3.0355 -2.9986 -2.9986 0.3284 0.3284 3.0859 3.0859 3.5985 3.5985 4.1857 4.1857 4.3121 4.3121 4.3180 4.3180 6.6544 6.6544 8.5846 8.5846 10.3649 10.3649 10.6268 10.6268 k = 0.0000 0.0000 0.0270 ( 2845 PWs) bands (ev): -7.9881 -7.9881 -7.2677 -7.2677 -3.7679 -3.7679 -3.7284 -3.7284 -3.1529 -3.1529 -3.0355 -3.0355 -2.9986 -2.9986 0.3357 0.3357 3.0804 3.0804 3.6002 3.6002 4.1817 4.1817 4.2997 4.2997 4.3165 4.3165 6.6746 6.6746 8.5858 8.5858 10.3618 10.3618 10.6232 10.6232 k = 0.0000 0.0000 0.0405 ( 2833 PWs) bands (ev): -7.9853 -7.9853 -7.2718 -7.2718 -3.7679 -3.7679 -3.7284 -3.7284 -3.1527 -3.1527 -3.0355 -3.0355 -2.9984 -2.9984 0.3477 0.3477 3.0711 3.0711 3.6029 3.6029 4.1756 4.1756 4.2703 4.2703 4.3232 4.3232 6.7072 6.7072 8.5879 8.5879 10.3566 10.3566 10.6174 10.6174 k = 0.0000 0.0000 0.0539 ( 2833 PWs) bands (ev): -7.9813 -7.9813 -7.2775 -7.2775 -3.7679 -3.7679 -3.7283 -3.7283 -3.1525 -3.1525 -3.0355 -3.0355 -2.9983 -2.9983 0.3645 0.3645 3.0580 3.0580 3.6065 3.6065 4.1681 4.1681 4.2313 4.2313 4.3316 4.3316 6.7509 6.7509 8.5906 8.5906 10.3495 10.3495 10.6094 10.6094 k = 0.0000 0.0000 0.0674 ( 2839 PWs) bands (ev): -7.9762 -7.9762 -7.2847 -7.2847 -3.7679 -3.7679 -3.7281 -3.7281 -3.1523 -3.1523 -3.0355 -3.0355 -2.9981 -2.9981 0.3858 0.3858 3.0409 3.0409 3.6108 3.6108 4.1596 4.1596 4.1847 4.1847 4.3411 4.3411 6.8041 6.8041 8.5941 8.5941 10.3407 10.3407 10.5994 10.5994 k = 0.0000 0.0000 0.0809 ( 2833 PWs) bands (ev): -7.9700 -7.9700 -7.2933 -7.2933 -3.7679 -3.7679 -3.7280 -3.7280 -3.1520 -3.1520 -3.0355 -3.0355 -2.9979 -2.9979 0.4117 0.4117 3.0197 3.0197 3.6156 3.6156 4.1324 4.1324 4.1506 4.1506 4.3513 4.3513 6.8650 6.8650 8.5981 8.5981 10.3304 10.3304 10.5878 10.5878 k = 0.0000 0.0000 0.0944 ( 2833 PWs) bands (ev): -7.9628 -7.9628 -7.3034 -7.3034 -3.7679 -3.7679 -3.7279 -3.7279 -3.1517 -3.1517 -3.0355 -3.0355 -2.9976 -2.9976 0.4419 0.4419 2.9941 2.9941 3.6206 3.6206 4.0767 4.0767 4.1414 4.1414 4.3620 4.3620 6.9320 6.9320 8.6026 8.6026 10.3188 10.3188 10.5747 10.5747 k = 0.0000 0.0000 0.1079 ( 2833 PWs) bands (ev): -7.9546 -7.9546 -7.3147 -7.3147 -3.7679 -3.7679 -3.7277 -3.7277 -3.1514 -3.1514 -3.0356 -3.0356 -2.9973 -2.9973 0.4762 0.4762 2.9639 2.9639 3.6255 3.6255 4.0196 4.0196 4.1322 4.1322 4.3728 4.3728 7.0034 7.0034 8.6073 8.6073 10.3061 10.3061 10.5605 10.5605 k = 0.0000 0.0000 0.1214 ( 2827 PWs) bands (ev): -7.9455 -7.9455 -7.3271 -7.3271 -3.7679 -3.7679 -3.7275 -3.7275 -3.1510 -3.1510 -3.0356 -3.0356 -2.9970 -2.9970 0.5144 0.5144 2.9289 2.9289 3.6298 3.6298 3.9634 3.9634 4.1231 4.1231 4.3836 4.3836 7.0777 7.0777 8.6123 8.6123 10.2927 10.2927 10.5454 10.5454 k = 0.0000 0.0000 0.1349 ( 2827 PWs) bands (ev): -7.9355 -7.9355 -7.3406 -7.3406 -3.7678 -3.7678 -3.7273 -3.7273 -3.1506 -3.1506 -3.0356 -3.0356 -2.9967 -2.9967 0.5563 0.5563 2.8888 2.8888 3.6330 3.6330 3.9100 3.9100 4.1143 4.1143 4.3941 4.3941 7.1534 7.1534 8.6173 8.6173 10.2787 10.2787 10.5299 10.5299 k = 0.0000 0.0000 0.1483 ( 2827 PWs) bands (ev): -7.9248 -7.9248 -7.3548 -7.3548 -3.7678 -3.7678 -3.7271 -3.7271 -3.1503 -3.1503 -3.0356 -3.0356 -2.9964 -2.9964 0.6014 0.6014 2.8437 2.8437 3.6342 3.6342 3.8616 3.8616 4.1059 4.1059 4.4044 4.4044 7.2294 7.2294 8.6221 8.6221 10.2646 10.2646 10.5141 10.5141 k = 0.0000 0.0000 0.1618 ( 2827 PWs) bands (ev): -7.9134 -7.9134 -7.3698 -7.3698 -3.7678 -3.7678 -3.7269 -3.7269 -3.1499 -3.1499 -3.0356 -3.0356 -2.9960 -2.9960 0.6493 0.6493 2.7938 2.7938 3.6322 3.6322 3.8203 3.8203 4.0980 4.0980 4.4142 4.4142 7.3045 7.3045 8.6266 8.6266 10.2505 10.2505 10.4983 10.4983 k = 0.0000 0.0000 0.1753 ( 2839 PWs) bands (ev): -7.9016 -7.9016 -7.3852 -7.3852 -3.7678 -3.7678 -3.7268 -3.7268 -3.1495 -3.1495 -3.0356 -3.0356 -2.9957 -2.9957 0.6996 0.6996 2.7395 2.7395 3.6257 3.6257 3.7879 3.7879 4.0906 4.0906 4.4234 4.4234 7.3776 7.3776 8.6307 8.6307 10.2367 10.2367 10.4830 10.4830 k = 0.0000 0.0000 0.1888 ( 2827 PWs) bands (ev): -7.8893 -7.8893 -7.4009 -7.4009 -3.7678 -3.7678 -3.7266 -3.7266 -3.1491 -3.1491 -3.0356 -3.0356 -2.9954 -2.9954 0.7515 0.7515 2.6817 2.6817 3.6139 3.6139 3.7656 3.7656 4.0838 4.0838 4.4320 4.4320 7.4477 7.4477 8.6342 8.6342 10.2234 10.2234 10.4683 10.4683 k = 0.0000 0.0000 0.2023 ( 2851 PWs) bands (ev): -7.8769 -7.8769 -7.4166 -7.4166 -3.7678 -3.7678 -3.7264 -3.7264 -3.1488 -3.1488 -3.0356 -3.0356 -2.9951 -2.9951 0.8045 0.8045 2.6215 2.6215 3.5979 3.5979 3.7523 3.7523 4.0776 4.0776 4.4400 4.4400 7.5138 7.5138 8.6371 8.6371 10.2109 10.2109 10.4544 10.4544 k = 0.0000 0.0000 0.2158 ( 2852 PWs) bands (ev): -7.8646 -7.8646 -7.4320 -7.4320 -3.7677 -3.7677 -3.7263 -3.7263 -3.1485 -3.1485 -3.0356 -3.0356 -2.9948 -2.9948 0.8575 0.8575 2.5603 2.5603 3.5801 3.5801 3.7455 3.7455 4.0720 4.0720 4.4471 4.4471 7.5751 7.5751 8.6392 8.6392 10.1994 10.1994 10.4417 10.4417 k = 0.0000 0.0000 0.2293 ( 2852 PWs) bands (ev): -7.8526 -7.8526 -7.4468 -7.4468 -3.7677 -3.7677 -3.7261 -3.7261 -3.1482 -3.1482 -3.0356 -3.0356 -2.9946 -2.9946 0.9093 0.9093 2.5000 2.5000 3.5626 3.5626 3.7427 3.7427 4.0671 4.0671 4.4535 4.4535 7.6306 7.6306 8.6406 8.6406 10.1890 10.1890 10.4302 10.4302 k = 0.0000 0.0000 0.2427 ( 2834 PWs) bands (ev): -7.8413 -7.8413 -7.4605 -7.4605 -3.7677 -3.7677 -3.7260 -3.7260 -3.1480 -3.1480 -3.0356 -3.0356 -2.9944 -2.9944 0.9586 0.9586 2.4424 2.4424 3.5469 3.5469 3.7420 3.7420 4.0630 4.0630 4.4589 4.4589 7.6794 7.6794 8.6413 8.6413 10.1800 10.1800 10.4202 10.4202 k = 0.0000 0.0000 0.2562 ( 2828 PWs) bands (ev): -7.8310 -7.8310 -7.4727 -7.4727 -3.7677 -3.7677 -3.7259 -3.7259 -3.1478 -3.1478 -3.0356 -3.0356 -2.9942 -2.9942 1.0035 1.0035 2.3900 2.3900 3.5337 3.5337 3.7423 3.7423 4.0596 4.0596 4.4634 4.4634 7.7208 7.7208 8.6415 8.6415 10.1724 10.1724 10.4119 10.4119 k = 0.0000 0.0000 0.2697 ( 2828 PWs) bands (ev): -7.8224 -7.8224 -7.4830 -7.4830 -3.7677 -3.7677 -3.7258 -3.7258 -3.1476 -3.1476 -3.0356 -3.0356 -2.9940 -2.9940 1.0420 1.0420 2.3452 2.3452 3.5234 3.5234 3.7430 3.7430 4.0569 4.0569 4.4670 4.4670 7.7540 7.7540 8.6413 8.6413 10.1664 10.1664 10.4052 10.4052 k = 0.0000 0.0000 0.2832 ( 2828 PWs) bands (ev): -7.8157 -7.8157 -7.4908 -7.4908 -3.7677 -3.7677 -3.7258 -3.7258 -3.1475 -3.1475 -3.0356 -3.0356 -2.9939 -2.9939 1.0717 1.0717 2.3106 2.3106 3.5160 3.5160 3.7436 3.7436 4.0549 4.0549 4.4695 4.4695 7.7782 7.7782 8.6410 8.6410 10.1620 10.1620 10.4004 10.4004 k = 0.0000 0.0000 0.2967 ( 2834 PWs) bands (ev): -7.8115 -7.8115 -7.4958 -7.4958 -3.7677 -3.7677 -3.7257 -3.7257 -3.1474 -3.1474 -3.0356 -3.0356 -2.9938 -2.9938 1.0906 1.0906 2.2887 2.2887 3.5116 3.5116 3.7441 3.7441 4.0538 4.0538 4.4711 4.4711 7.7930 7.7930 8.6407 8.6407 10.1594 10.1594 10.3975 10.3975 k = 0.0000 0.0000 0.3102 ( 2834 PWs) bands (ev): -7.8101 -7.8101 -7.4974 -7.4974 -3.7677 -3.7677 -3.7257 -3.7257 -3.1474 -3.1474 -3.0356 -3.0356 -2.9938 -2.9938 1.0971 1.0971 2.2812 2.2812 3.5101 3.5101 3.7443 3.7443 4.0534 4.0534 4.4716 4.4716 7.7980 7.7980 8.6406 8.6406 10.1585 10.1585 10.3965 10.3965 k = 0.0000 0.0000 0.3102 ( 2834 PWs) bands (ev): -7.8101 -7.8101 -7.4974 -7.4974 -3.7677 -3.7677 -3.7257 -3.7257 -3.1474 -3.1474 -3.0356 -3.0356 -2.9938 -2.9938 1.0971 1.0971 2.2812 2.2812 3.5101 3.5101 3.7443 3.7443 4.0534 4.0534 4.4716 4.4716 7.7980 7.7980 8.6406 8.6406 10.1585 10.1585 10.3965 10.3965 k = 0.0116 0.0067 0.3102 ( 2834 PWs) bands (ev): -7.8095 -7.8095 -7.4972 -7.4972 -3.7676 -3.7676 -3.7256 -3.7256 -3.1472 -3.1472 -3.0356 -3.0356 -2.9938 -2.9938 1.0964 1.0964 2.2817 2.2817 3.5086 3.5086 3.7397 3.7397 4.0528 4.0528 4.4676 4.4676 7.7984 7.7984 8.6473 8.6473 10.1597 10.1597 10.3967 10.3967 k = 0.0233 0.0134 0.3102 ( 2838 PWs) bands (ev): -7.8076 -7.8076 -7.4964 -7.4964 -3.7672 -3.7672 -3.7253 -3.7253 -3.1467 -3.1467 -3.0356 -3.0356 -2.9936 -2.9936 1.0942 1.0942 2.2833 2.2833 3.5040 3.5040 3.7258 3.7258 4.0508 4.0508 4.4557 4.4557 7.7994 7.7994 8.6671 8.6671 10.1633 10.1633 10.3976 10.3976 k = 0.0349 0.0201 0.3102 ( 2842 PWs) bands (ev): -7.8044 -7.8044 -7.4952 -7.4952 -3.7665 -3.7665 -3.7248 -3.7248 -3.1459 -3.1459 -3.0355 -3.0355 -2.9934 -2.9934 1.0905 1.0905 2.2858 2.2858 3.4963 3.4963 3.7034 3.7034 4.0472 4.0472 4.4366 4.4366 7.8009 7.8009 8.6992 8.6992 10.1690 10.1690 10.4003 10.4003 k = 0.0465 0.0269 0.3102 ( 2846 PWs) bands (ev): -7.8000 -7.8000 -7.4935 -7.4935 -3.7656 -3.7656 -3.7241 -3.7241 -3.1447 -3.1447 -3.0354 -3.0354 -2.9931 -2.9931 1.0853 1.0853 2.2892 2.2892 3.4853 3.4853 3.6732 3.6732 4.0416 4.0416 4.4110 4.4110 7.8022 7.8022 8.7429 8.7429 10.1768 10.1768 10.4063 10.4063 k = 0.0581 0.0336 0.3102 ( 2840 PWs) bands (ev): -7.7944 -7.7944 -7.4912 -7.4912 -3.7645 -3.7645 -3.7232 -3.7232 -3.1432 -3.1432 -3.0353 -3.0353 -2.9927 -2.9927 1.0785 1.0785 2.2934 2.2934 3.4710 3.4710 3.6361 3.6361 4.0333 4.0333 4.3801 4.3801 7.8027 7.8027 8.7965 8.7965 10.1867 10.1867 10.4171 10.4171 k = 0.0698 0.0403 0.3102 ( 2836 PWs) bands (ev): -7.7875 -7.7875 -7.4885 -7.4885 -3.7633 -3.7633 -3.7220 -3.7220 -3.1415 -3.1415 -3.0351 -3.0351 -2.9922 -2.9922 1.0701 1.0701 2.2980 2.2980 3.4527 3.4527 3.5937 3.5937 4.0219 4.0219 4.3454 4.3454 7.8016 7.8016 8.8587 8.8587 10.1994 10.1994 10.4338 10.4338 k = 0.0814 0.0470 0.3102 ( 2844 PWs) bands (ev): -7.7795 -7.7795 -7.4854 -7.4854 -3.7618 -3.7618 -3.7206 -3.7206 -3.1394 -3.1394 -3.0348 -3.0348 -2.9915 -2.9915 1.0600 1.0600 2.3030 2.3030 3.4293 3.4293 3.5480 3.5480 4.0069 4.0069 4.3084 4.3084 7.7979 7.7979 8.9277 8.9277 10.2160 10.2160 10.4568 10.4568 k = 0.0930 0.0537 0.3102 ( 2844 PWs) bands (ev): -7.7703 -7.7703 -7.4817 -7.4817 -3.7602 -3.7602 -3.7189 -3.7189 -3.1371 -3.1371 -3.0344 -3.0344 -2.9908 -2.9908 1.0482 1.0482 2.3079 2.3079 3.3984 3.3984 3.5024 3.5024 3.9877 3.9877 4.2708 4.2708 7.7908 7.7908 9.0015 9.0015 10.2379 10.2379 10.4861 10.4861 k = 0.1047 0.0604 0.3102 ( 2840 PWs) bands (ev): -7.7600 -7.7600 -7.4777 -7.4777 -3.7585 -3.7585 -3.7168 -3.7168 -3.1345 -3.1345 -3.0340 -3.0340 -2.9900 -2.9900 1.0346 1.0346 2.3123 2.3123 3.3571 3.3571 3.4610 3.4610 3.9639 3.9639 4.2342 4.2342 7.7794 7.7794 9.0784 9.0784 10.2661 10.2661 10.5209 10.5209 k = 0.1163 0.0671 0.3102 ( 2840 PWs) bands (ev): -7.7487 -7.7487 -7.4732 -7.4732 -3.7568 -3.7568 -3.7145 -3.7145 -3.1318 -3.1318 -3.0333 -3.0333 -2.9890 -2.9890 1.0192 1.0192 2.3157 2.3157 3.3047 3.3047 3.4259 3.4259 3.9353 3.9353 4.1999 4.1999 7.7632 7.7632 9.1564 9.1564 10.3016 10.3016 10.5607 10.5607 k = 0.1279 0.0738 0.3102 ( 2838 PWs) bands (ev): -7.7363 -7.7363 -7.4684 -7.4684 -3.7550 -3.7550 -3.7117 -3.7117 -3.1289 -3.1289 -3.0325 -3.0325 -2.9880 -2.9880 1.0019 1.0019 2.3174 2.3174 3.2441 3.2441 3.3956 3.3956 3.9019 3.9019 4.1688 4.1688 7.7418 7.7418 9.2335 9.2335 10.3440 10.3440 10.6046 10.6046 k = 0.1395 0.0806 0.3102 ( 2840 PWs) bands (ev): -7.7229 -7.7229 -7.4632 -7.4632 -3.7533 -3.7533 -3.7086 -3.7086 -3.1259 -3.1259 -3.0315 -3.0315 -2.9868 -2.9868 0.9826 0.9826 2.3164 2.3164 3.1792 3.1792 3.3678 3.3678 3.8646 3.8646 4.1410 4.1410 7.7150 7.7150 9.3080 9.3080 10.3924 10.3924 10.6519 10.6519 k = 0.1512 0.0873 0.3102 ( 2846 PWs) bands (ev): -7.7086 -7.7086 -7.4576 -7.4576 -3.7516 -3.7516 -3.7051 -3.7051 -3.1228 -3.1228 -3.0302 -3.0302 -2.9855 -2.9855 0.9612 0.9612 2.3116 2.3116 3.1130 3.1130 3.3418 3.3418 3.8242 3.8242 4.1163 4.1163 7.6830 7.6830 9.3781 9.3781 10.4444 10.4444 10.7019 10.7019 k = 0.1628 0.0940 0.3102 ( 2848 PWs) bands (ev): -7.6935 -7.6935 -7.4517 -7.4517 -3.7500 -3.7500 -3.7011 -3.7011 -3.1197 -3.1197 -3.0285 -3.0285 -2.9842 -2.9842 0.9379 0.9379 2.3017 2.3017 3.0478 3.0478 3.3171 3.3171 3.7820 3.7820 4.0942 4.0942 7.6461 7.6461 9.4421 9.4421 10.4966 10.4966 10.7539 10.7539 k = 0.1744 0.1007 0.3102 ( 2848 PWs) bands (ev): -7.6776 -7.6776 -7.4455 -7.4455 -3.7485 -3.7485 -3.6968 -3.6968 -3.1167 -3.1167 -3.0264 -3.0264 -2.9827 -2.9827 0.9126 0.9126 2.2851 2.2851 2.9861 2.9861 3.2940 3.2940 3.7388 3.7388 4.0743 4.0743 7.6047 7.6047 9.4985 9.4985 10.5448 10.5448 10.8076 10.8076 k = 0.1860 0.1074 0.3102 ( 2844 PWs) bands (ev): -7.6610 -7.6610 -7.4390 -7.4390 -3.7471 -3.7471 -3.6920 -3.6920 -3.1139 -3.1139 -3.0238 -3.0238 -2.9812 -2.9812 0.8852 0.8852 2.2601 2.2601 2.9299 2.9299 3.2727 3.2727 3.6955 3.6955 4.0562 4.0562 7.5595 7.5595 9.5458 9.5458 10.5853 10.5853 10.8624 10.8624 k = 0.1977 0.1141 0.3102 ( 2852 PWs) bands (ev): -7.6437 -7.6437 -7.4323 -7.4323 -3.7458 -3.7458 -3.6869 -3.6869 -3.1113 -3.1113 -3.0206 -3.0206 -2.9796 -2.9796 0.8559 0.8559 2.2255 2.2255 2.8807 2.8807 3.2537 3.2537 3.6528 3.6528 4.0395 4.0395 7.5110 7.5110 9.5829 9.5829 10.6157 10.6157 10.9175 10.9175 k = 0.2093 0.1208 0.3102 ( 2840 PWs) bands (ev): -7.6260 -7.6260 -7.4252 -7.4252 -3.7447 -3.7447 -3.6815 -3.6815 -3.1089 -3.1089 -3.0169 -3.0169 -2.9779 -2.9779 0.8248 0.8248 2.1808 2.1808 2.8395 2.8395 3.2372 3.2372 3.6110 3.6110 4.0241 4.0241 7.4600 7.4600 9.6091 9.6091 10.6361 10.6361 10.9721 10.9721 k = 0.2209 0.1276 0.3102 ( 2840 PWs) bands (ev): -7.6078 -7.6078 -7.4180 -7.4180 -3.7436 -3.7436 -3.6758 -3.6758 -3.1069 -3.1069 -3.0125 -3.0125 -2.9762 -2.9762 0.7920 0.7920 2.1265 2.1265 2.8060 2.8060 3.2236 3.2236 3.5706 3.5706 4.0099 4.0099 7.4071 7.4071 9.6240 9.6240 10.6475 10.6475 11.0250 11.0250 k = 0.2326 0.1343 0.3102 ( 2836 PWs) bands (ev): -7.5893 -7.5893 -7.4106 -7.4106 -3.7427 -3.7427 -3.6699 -3.6699 -3.1052 -3.1052 -3.0075 -3.0075 -2.9744 -2.9744 0.7576 0.7576 2.0638 2.0638 2.7793 2.7793 3.2131 3.2131 3.5319 3.5319 3.9969 3.9969 7.3529 7.3529 9.6280 9.6280 10.6516 10.6516 11.0754 11.0754 k = 0.2442 0.1410 0.3102 ( 2842 PWs) bands (ev): -7.5706 -7.5706 -7.4030 -7.4030 -3.7418 -3.7418 -3.6637 -3.6637 -3.1038 -3.1038 -3.0018 -3.0018 -2.9725 -2.9725 0.7218 0.7218 1.9946 1.9946 2.7579 2.7579 3.2057 3.2057 3.4949 3.4949 3.9850 3.9850 7.2979 7.2979 9.6221 9.6221 10.6494 10.6494 11.1224 11.1224 k = 0.2558 0.1477 0.3102 ( 2842 PWs) bands (ev): -7.5518 -7.5518 -7.3952 -7.3952 -3.7411 -3.7411 -3.6574 -3.6574 -3.1027 -3.1027 -2.9956 -2.9956 -2.9706 -2.9706 0.6849 0.6849 1.9206 1.9206 2.7403 2.7403 3.2014 3.2014 3.4599 3.4599 3.9742 3.9742 7.2427 7.2427 9.6074 9.6074 10.6411 10.6411 11.1652 11.1652 k = 0.2674 0.1544 0.3102 ( 2850 PWs) bands (ev): -7.5331 -7.5331 -7.3871 -7.3871 -3.7404 -3.7404 -3.6510 -3.6510 -3.1019 -3.1019 -2.9890 -2.9890 -2.9686 -2.9686 0.6471 0.6471 1.8435 1.8435 2.7254 2.7254 3.2000 3.2000 3.4271 3.4271 3.9647 3.9647 7.1876 7.1876 9.5856 9.5856 10.6265 10.6265 11.2024 11.2024 k = 0.2791 0.1611 0.3102 ( 2846 PWs) bands (ev): -7.5145 -7.5145 -7.3789 -7.3789 -3.7398 -3.7398 -3.6445 -3.6445 -3.1013 -3.1013 -2.9821 -2.9821 -2.9663 -2.9663 0.6088 0.6088 1.7647 1.7647 2.7123 2.7123 3.2011 3.2011 3.3966 3.3966 3.9564 3.9564 7.1332 7.1332 9.5581 9.5581 10.6052 10.6052 11.2289 11.2289 k = 0.2907 0.1678 0.3102 ( 2838 PWs) bands (ev): -7.4964 -7.4964 -7.3704 -7.3704 -3.7393 -3.7393 -3.6380 -3.6380 -3.1009 -3.1009 -2.9753 -2.9753 -2.9635 -2.9635 0.5700 0.5700 1.6855 1.6855 2.7002 2.7002 3.2041 3.2041 3.3685 3.3685 3.9494 3.9494 7.0798 7.0798 9.5265 9.5265 10.5771 10.5771 11.2254 11.2254 k = 0.3023 0.1745 0.3102 ( 2842 PWs) bands (ev): -7.4789 -7.4789 -7.3617 -7.3617 -3.7389 -3.7389 -3.6315 -3.6315 -3.1008 -3.1008 -2.9697 -2.9697 -2.9591 -2.9591 0.5313 0.5313 1.6067 1.6067 2.6888 2.6888 3.2086 3.2086 3.3431 3.3431 3.9438 3.9438 7.0277 7.0277 9.4919 9.4919 10.5425 10.5425 11.1888 11.1888 k = 0.3140 0.1813 0.3102 ( 2842 PWs) bands (ev): -7.4621 -7.4621 -7.3527 -7.3527 -3.7385 -3.7385 -3.6252 -3.6252 -3.1007 -3.1007 -2.9660 -2.9660 -2.9527 -2.9527 0.4929 0.4929 1.5292 1.5292 2.6779 2.6779 3.2138 3.2138 3.3205 3.3205 3.9395 3.9395 6.9773 6.9773 9.4555 9.4555 10.5022 10.5022 11.1450 11.1450 k = 0.3256 0.1880 0.3102 ( 2842 PWs) bands (ev): -7.4462 -7.4462 -7.3433 -7.3433 -3.7382 -3.7382 -3.6190 -3.6190 -3.1008 -3.1008 -2.9635 -2.9635 -2.9448 -2.9448 0.4550 0.4550 1.4536 1.4536 2.6673 2.6673 3.2188 3.2188 3.3014 3.3014 3.9366 3.9366 6.9287 6.9287 9.4182 9.4182 10.4573 10.4573 11.1021 11.1021 k = 0.3372 0.1947 0.3102 ( 2848 PWs) bands (ev): -7.4314 -7.4314 -7.3336 -7.3336 -3.7379 -3.7379 -3.6130 -3.6130 -3.1009 -3.1009 -2.9616 -2.9616 -2.9363 -2.9363 0.4181 0.4181 1.3805 1.3805 2.6569 2.6569 3.2221 3.2221 3.2866 3.2866 3.9350 3.9350 6.8823 6.8823 9.3807 9.3807 10.4091 10.4091 11.0617 11.0617 k = 0.3488 0.2014 0.3102 ( 2844 PWs) bands (ev): -7.4179 -7.4179 -7.3235 -7.3235 -3.7377 -3.7377 -3.6072 -3.6072 -3.1011 -3.1011 -2.9600 -2.9600 -2.9276 -2.9276 0.3823 0.3823 1.3104 1.3104 2.6468 2.6468 3.2221 3.2221 3.2775 3.2775 3.9347 3.9347 6.8382 6.8382 9.3437 9.3437 10.3591 10.3591 11.0241 11.0241 k = 0.3605 0.2081 0.3102 ( 2848 PWs) bands (ev): -7.4058 -7.4058 -7.3132 -7.3132 -3.7375 -3.7375 -3.6017 -3.6017 -3.1013 -3.1013 -2.9585 -2.9585 -2.9189 -2.9189 0.3481 0.3481 1.2437 1.2437 2.6369 2.6369 3.2180 3.2180 3.2745 3.2745 3.9356 3.9356 6.7967 6.7967 9.3076 9.3076 10.3087 10.3087 10.9892 10.9892 k = 0.3721 0.2148 0.3102 ( 2846 PWs) bands (ev): -7.3949 -7.3949 -7.3026 -7.3026 -3.7374 -3.7374 -3.5965 -3.5965 -3.1015 -3.1015 -2.9572 -2.9572 -2.9102 -2.9102 0.3156 0.3156 1.1808 1.1808 2.6274 2.6274 3.2110 3.2110 3.2759 3.2759 3.9376 3.9376 6.7579 6.7579 9.2730 9.2730 10.2590 10.2590 10.9569 10.9569 k = 0.3837 0.2215 0.3102 ( 2846 PWs) bands (ev): -7.3855 -7.3855 -7.2921 -7.2921 -3.7373 -3.7373 -3.5917 -3.5917 -3.1017 -3.1017 -2.9560 -2.9560 -2.9018 -2.9018 0.2851 0.2851 1.1220 1.1220 2.6183 2.6183 3.2032 3.2032 3.2794 3.2794 3.9405 3.9405 6.7220 6.7220 9.2401 9.2401 10.2111 10.2111 10.9272 10.9272 k = 0.3953 0.2283 0.3102 ( 2838 PWs) bands (ev): -7.3772 -7.3772 -7.2817 -7.2817 -3.7373 -3.7373 -3.5872 -3.5872 -3.1019 -3.1019 -2.9550 -2.9550 -2.8938 -2.8938 0.2568 0.2568 1.0678 1.0678 2.6097 2.6097 3.1959 3.1959 3.2835 3.2835 3.9441 3.9441 6.6891 6.6891 9.2094 9.2094 10.1657 10.1657 10.9000 10.9000 k = 0.4070 0.2350 0.3102 ( 2834 PWs) bands (ev): -7.3701 -7.3701 -7.2718 -7.2718 -3.7372 -3.7372 -3.5832 -3.5832 -3.1021 -3.1021 -2.9540 -2.9540 -2.8862 -2.8862 0.2309 0.2309 1.0184 1.0184 2.6017 2.6017 3.1895 3.1895 3.2876 3.2876 3.9481 3.9481 6.6593 6.6593 9.1810 9.1810 10.1237 10.1237 10.8754 10.8754 k = 0.4186 0.2417 0.3102 ( 2846 PWs) bands (ev): -7.3641 -7.3641 -7.2626 -7.2626 -3.7372 -3.7372 -3.5796 -3.5796 -3.1022 -3.1022 -2.9532 -2.9532 -2.8792 -2.8792 0.2077 0.2077 0.9741 0.9741 2.5943 2.5943 3.1841 3.1841 3.2913 3.2913 3.9524 3.9524 6.6328 6.6328 9.1553 9.1553 10.0856 10.0856 10.8534 10.8534 k = 0.4302 0.2484 0.3102 ( 2854 PWs) bands (ev): -7.3590 -7.3590 -7.2542 -7.2542 -3.7372 -3.7372 -3.5764 -3.5764 -3.1024 -3.1024 -2.9525 -2.9525 -2.8729 -2.8729 0.1873 0.1873 0.9352 0.9352 2.5877 2.5877 3.1797 3.1797 3.2945 3.2945 3.9568 3.9568 6.6097 6.6097 9.1326 9.1326 10.0518 10.0518 10.8342 10.8342 k = 0.4419 0.2551 0.3102 ( 2846 PWs) bands (ev): -7.3548 -7.3548 -7.2468 -7.2468 -3.7372 -3.7372 -3.5737 -3.5737 -3.1025 -3.1025 -2.9519 -2.9519 -2.8674 -2.8674 0.1697 0.1697 0.9018 0.9018 2.5820 2.5820 3.1762 3.1762 3.2971 3.2971 3.9609 3.9609 6.5900 6.5900 9.1129 9.1129 10.0227 10.0227 10.8177 10.8177 k = 0.4535 0.2618 0.3102 ( 2846 PWs) bands (ev): -7.3515 -7.3515 -7.2405 -7.2405 -3.7372 -3.7372 -3.5715 -3.5715 -3.1026 -3.1026 -2.9514 -2.9514 -2.8627 -2.8627 0.1553 0.1553 0.8742 0.8742 2.5772 2.5772 3.1736 3.1736 3.2992 3.2992 3.9646 3.9646 6.5737 6.5737 9.0966 9.0966 9.9985 9.9985 10.8040 10.8040 k = 0.4651 0.2685 0.3102 ( 2848 PWs) bands (ev): -7.3489 -7.3489 -7.2356 -7.2356 -3.7372 -3.7372 -3.5698 -3.5698 -3.1027 -3.1027 -2.9511 -2.9511 -2.8590 -2.8590 0.1439 0.1439 0.8526 0.8526 2.5733 2.5733 3.1717 3.1717 3.3008 3.3008 3.9676 3.9676 6.5611 6.5611 9.0837 9.0837 9.9795 9.9795 10.7933 10.7933 k = 0.4767 0.2752 0.3102 ( 2848 PWs) bands (ev): -7.3471 -7.3471 -7.2319 -7.2319 -3.7372 -3.7372 -3.5686 -3.5686 -3.1027 -3.1027 -2.9508 -2.9508 -2.8564 -2.8564 0.1357 0.1357 0.8370 0.8370 2.5706 2.5706 3.1704 3.1704 3.3018 3.3018 3.9699 3.9699 6.5520 6.5520 9.0744 9.0744 9.9659 9.9659 10.7856 10.7856 k = 0.4884 0.2820 0.3102 ( 2846 PWs) bands (ev): -7.3460 -7.3460 -7.2298 -7.2298 -3.7372 -3.7372 -3.5678 -3.5678 -3.1027 -3.1027 -2.9506 -2.9506 -2.8547 -2.8547 0.1308 0.1308 0.8276 0.8276 2.5689 2.5689 3.1696 3.1696 3.3025 3.3025 3.9714 3.9714 6.5465 6.5465 9.0687 9.0687 9.9576 9.9576 10.7810 10.7810 k = 0.5000 0.2887 0.3102 ( 2848 PWs) bands (ev): -7.3457 -7.3457 -7.2290 -7.2290 -3.7372 -3.7372 -3.5676 -3.5676 -3.1028 -3.1028 -2.9506 -2.9506 -2.8542 -2.8542 0.1292 0.1292 0.8245 0.8245 2.5683 2.5683 3.1694 3.1694 3.3027 3.3027 3.9718 3.9718 6.5447 6.5447 9.0669 9.0669 9.9549 9.9549 10.7795 10.7795 k = 0.5000 0.2887 0.3102 ( 2848 PWs) bands (ev): -7.3457 -7.3457 -7.2290 -7.2290 -3.7372 -3.7372 -3.5676 -3.5676 -3.1028 -3.1028 -2.9506 -2.9506 -2.8542 -2.8542 0.1292 0.1292 0.8245 0.8245 2.5683 2.5683 3.1694 3.1694 3.3027 3.3027 3.9718 3.9718 6.5447 6.5447 9.0669 9.0669 9.9549 9.9549 10.7795 10.7795 k = 0.4933 0.3002 0.3102 ( 2856 PWs) bands (ev): -7.3454 -7.3454 -7.2290 -7.2290 -3.7370 -3.7370 -3.5677 -3.5677 -3.1025 -3.1025 -2.9506 -2.9506 -2.8543 -2.8543 0.1299 0.1299 0.8256 0.8256 2.5644 2.5644 3.1473 3.1473 3.3210 3.3210 3.9719 3.9719 6.5497 6.5497 9.0708 9.0708 9.9589 9.9589 10.7797 10.7797 k = 0.4867 0.3118 0.3102 ( 2856 PWs) bands (ev): -7.3445 -7.3445 -7.2290 -7.2290 -3.7362 -3.7362 -3.5679 -3.5679 -3.1016 -3.1016 -2.9507 -2.9507 -2.8548 -2.8548 0.1320 0.1320 0.8289 0.8289 2.5526 2.5526 3.0992 3.0992 3.3582 3.3582 3.9721 3.9721 6.5645 6.5645 9.0824 9.0824 9.9708 9.9708 10.7800 10.7800 k = 0.4800 0.3233 0.3102 ( 2856 PWs) bands (ev): -7.3430 -7.3430 -7.2290 -7.2290 -3.7349 -3.7349 -3.5684 -3.5684 -3.1001 -3.1001 -2.9509 -2.9509 -2.8557 -2.8557 0.1356 0.1356 0.8344 0.8344 2.5329 2.5329 3.0414 3.0414 3.3982 3.3982 3.9724 3.9724 6.5887 6.5887 9.1012 9.1012 9.9910 9.9910 10.7789 10.7789 k = 0.4733 0.3349 0.3102 ( 2848 PWs) bands (ev): -7.3410 -7.3410 -7.2289 -7.2289 -3.7331 -3.7331 -3.5691 -3.5691 -3.0980 -3.0980 -2.9511 -2.9511 -2.8569 -2.8569 0.1405 0.1405 0.8421 0.8421 2.5054 2.5054 2.9790 2.9790 3.4367 3.4367 3.9730 3.9730 6.6219 6.6219 9.1265 9.1265 10.0197 10.0197 10.7736 10.7736 k = 0.4667 0.3464 0.3102 ( 2848 PWs) bands (ev): -7.3384 -7.3384 -7.2289 -7.2289 -3.7309 -3.7309 -3.5699 -3.5699 -3.0953 -3.0953 -2.9514 -2.9514 -2.8584 -2.8584 0.1468 0.1468 0.8519 0.8519 2.4704 2.4704 2.9141 2.9141 3.4722 3.4722 3.9738 3.9738 6.6632 6.6632 9.1571 9.1571 10.0571 10.0571 10.7606 10.7606 k = 0.4600 0.3580 0.3102 ( 2844 PWs) bands (ev): -7.3352 -7.3352 -7.2288 -7.2288 -3.7282 -3.7282 -3.5710 -3.5710 -3.0921 -3.0921 -2.9517 -2.9517 -2.8602 -2.8602 0.1544 0.1544 0.8639 0.8639 2.4280 2.4280 2.8479 2.8479 3.5045 3.5045 3.9751 3.9751 6.7119 6.7119 9.1919 9.1919 10.1037 10.1037 10.7361 10.7361 k = 0.4533 0.3695 0.3102 ( 2842 PWs) bands (ev): -7.3316 -7.3316 -7.2288 -7.2288 -3.7250 -3.7250 -3.5722 -3.5722 -3.0884 -3.0884 -2.9521 -2.9521 -2.8624 -2.8624 0.1634 0.1634 0.8778 0.8778 2.3788 2.3788 2.7811 2.7811 3.5337 3.5337 3.9766 3.9766 6.7669 6.7669 9.2297 9.2297 10.1595 10.1595 10.6975 10.6975 k = 0.4467 0.3811 0.3102 ( 2826 PWs) bands (ev): -7.3275 -7.3275 -7.2287 -7.2287 -3.7214 -3.7214 -3.5737 -3.5737 -3.0841 -3.0841 -2.9525 -2.9525 -2.8648 -2.8648 0.1735 0.1735 0.8938 0.8938 2.3237 2.3237 2.7141 2.7141 3.5601 3.5601 3.9786 3.9786 6.8271 6.8271 9.2693 9.2693 10.2240 10.2240 10.6457 10.6457 k = 0.4400 0.3926 0.3102 ( 2834 PWs) bands (ev): -7.3230 -7.3230 -7.2288 -7.2288 -3.7174 -3.7174 -3.5753 -3.5753 -3.0794 -3.0794 -2.9530 -2.9530 -2.8676 -2.8676 0.1848 0.1848 0.9116 0.9116 2.2636 2.2636 2.6472 2.6472 3.5841 3.5841 3.9808 3.9808 6.8914 6.8914 9.3095 9.3095 10.2950 10.2950 10.5849 10.5849 k = 0.4333 0.4041 0.3102 ( 2838 PWs) bands (ev): -7.3182 -7.3182 -7.2288 -7.2288 -3.7130 -3.7130 -3.5772 -3.5772 -3.0742 -3.0742 -2.9535 -2.9535 -2.8707 -2.8707 0.1972 0.1972 0.9312 0.9312 2.1996 2.1996 2.5804 2.5804 3.6060 3.6060 3.9833 3.9833 6.9586 6.9586 9.3494 9.3494 10.3619 10.3619 10.5288 10.5288 k = 0.4267 0.4157 0.3102 ( 2830 PWs) bands (ev): -7.3129 -7.3129 -7.2289 -7.2289 -3.7083 -3.7083 -3.5792 -3.5792 -3.0685 -3.0685 -2.9540 -2.9540 -2.8740 -2.8740 0.2105 0.2105 0.9525 0.9525 2.1331 2.1331 2.5138 2.5138 3.6262 3.6262 3.9859 3.9859 7.0275 7.0275 9.3885 9.3885 10.3712 10.3712 10.5334 10.5334 k = 0.4200 0.4272 0.3102 ( 2830 PWs) bands (ev): -7.3075 -7.3075 -7.2290 -7.2290 -3.7033 -3.7033 -3.5815 -3.5815 -3.0625 -3.0625 -2.9545 -2.9545 -2.8777 -2.8777 0.2246 0.2246 0.9753 0.9753 2.0652 2.0652 2.4475 2.4475 3.6451 3.6451 3.9886 3.9886 7.0970 7.0970 9.4261 9.4261 10.3100 10.3100 10.6131 10.6131 k = 0.4133 0.4388 0.3102 ( 2834 PWs) bands (ev): -7.3018 -7.3018 -7.2292 -7.2292 -3.6981 -3.6981 -3.5839 -3.5839 -3.0562 -3.0562 -2.9551 -2.9551 -2.8815 -2.8815 0.2393 0.2393 0.9995 0.9995 1.9971 1.9971 2.3817 2.3817 3.6627 3.6627 3.9913 3.9913 7.1660 7.1660 9.4620 9.4620 10.2326 10.2326 10.7142 10.7142 k = 0.4067 0.4503 0.3102 ( 2842 PWs) bands (ev): -7.2959 -7.2959 -7.2295 -7.2295 -3.6926 -3.6926 -3.5866 -3.5866 -3.0496 -3.0496 -2.9557 -2.9557 -2.8856 -2.8856 0.2546 0.2546 1.0248 1.0248 1.9300 1.9300 2.3167 2.3167 3.6793 3.6793 3.9939 3.9939 7.2333 7.2333 9.4958 9.4958 10.1532 10.1532 10.8221 10.8221 k = 0.4000 0.4619 0.3102 ( 2846 PWs) bands (ev): -7.2900 -7.2900 -7.2299 -7.2299 -3.6870 -3.6870 -3.5894 -3.5894 -3.0427 -3.0427 -2.9562 -2.9562 -2.8899 -2.8899 0.2701 0.2701 1.0509 1.0509 1.8649 1.8649 2.2529 2.2529 3.6950 3.6950 3.9963 3.9963 7.2980 7.2980 9.5272 9.5272 10.0758 10.0758 10.9314 10.9314 k = 0.3933 0.4734 0.3102 ( 2840 PWs) bands (ev): -7.2840 -7.2840 -7.2304 -7.2304 -3.6813 -3.6813 -3.5925 -3.5925 -3.0357 -3.0357 -2.9568 -2.9568 -2.8943 -2.8943 0.2855 0.2855 1.0775 1.0775 1.8029 1.8029 2.1907 2.1907 3.7098 3.7098 3.9984 3.9984 7.3591 7.3591 9.5561 9.5561 10.0024 10.0024 11.0369 11.0369 k = 0.3867 0.4850 0.3102 ( 2844 PWs) bands (ev): -7.2781 -7.2781 -7.2311 -7.2311 -3.6755 -3.6755 -3.5957 -3.5957 -3.0286 -3.0286 -2.9574 -2.9574 -2.8988 -2.8988 0.3007 0.3007 1.1042 1.1042 1.7448 1.7448 2.1308 2.1308 3.7237 3.7237 4.0004 4.0004 7.4155 7.4155 9.5819 9.5819 9.9347 9.9347 11.1320 11.1320 k = 0.3800 0.4965 0.3102 ( 2844 PWs) bands (ev): -7.2723 -7.2723 -7.2318 -7.2318 -3.6696 -3.6696 -3.5991 -3.5991 -3.0216 -3.0216 -2.9580 -2.9580 -2.9033 -2.9033 0.3151 0.3151 1.1303 1.1303 1.6918 1.6918 2.0739 2.0739 3.7365 3.7365 4.0021 4.0021 7.4666 7.4666 9.6041 9.6041 9.8739 9.8739 11.2079 11.2079 k = 0.3733 0.5081 0.3102 ( 2846 PWs) bands (ev): -7.2668 -7.2668 -7.2327 -7.2327 -3.6639 -3.6639 -3.6026 -3.6026 -3.0147 -3.0147 -2.9587 -2.9587 -2.9077 -2.9077 0.3286 0.3286 1.1551 1.1551 1.6447 1.6447 2.0208 2.0208 3.7482 3.7482 4.0035 4.0035 7.5115 7.5115 9.6222 9.6222 9.8215 9.8215 11.2563 11.2563 k = 0.3667 0.5196 0.3102 ( 2842 PWs) bands (ev): -7.2615 -7.2615 -7.2338 -7.2338 -3.6582 -3.6582 -3.6063 -3.6063 -3.0082 -3.0082 -2.9593 -2.9593 -2.9120 -2.9120 0.3407 0.3407 1.1778 1.1778 1.6045 1.6045 1.9725 1.9725 3.7585 3.7585 4.0047 4.0047 7.5498 7.5498 9.6352 9.6352 9.7789 9.7789 11.2758 11.2758 k = 0.3600 0.5312 0.3102 ( 2842 PWs) bands (ev): -7.2566 -7.2566 -7.2351 -7.2351 -3.6528 -3.6528 -3.6100 -3.6100 -3.0021 -3.0021 -2.9599 -2.9599 -2.9160 -2.9160 0.3510 0.3510 1.1973 1.1973 1.5720 1.5720 1.9303 1.9303 3.7673 3.7673 4.0057 4.0057 7.5809 7.5809 9.6418 9.6418 9.7476 9.7476 11.2750 11.2750 k = 0.3533 0.5427 0.3102 ( 2844 PWs) bands (ev): -7.2522 -7.2522 -7.2365 -7.2365 -3.6478 -3.6478 -3.6137 -3.6137 -2.9969 -2.9969 -2.9606 -2.9606 -2.9194 -2.9194 0.3592 0.3592 1.2127 1.2127 1.5475 1.5475 1.8954 1.8954 3.7744 3.7744 4.0064 4.0064 7.6047 7.6047 9.6419 9.6419 9.7280 9.7280 11.2649 11.2649 k = 0.3467 0.5543 0.3102 ( 2842 PWs) bands (ev): -7.2484 -7.2484 -7.2381 -7.2381 -3.6433 -3.6433 -3.6172 -3.6172 -2.9928 -2.9928 -2.9611 -2.9611 -2.9221 -2.9221 0.3651 0.3651 1.2234 1.2234 1.5311 1.5311 1.8693 1.8693 3.7797 3.7797 4.0070 4.0070 7.6212 7.6212 9.6379 9.6379 9.7181 9.7181 11.2536 11.2536 k = 0.3400 0.5658 0.3102 ( 2846 PWs) bands (ev): -7.2452 -7.2452 -7.2398 -7.2398 -3.6399 -3.6399 -3.6199 -3.6199 -2.9901 -2.9901 -2.9614 -2.9614 -2.9238 -2.9238 0.3686 0.3686 1.2294 1.2294 1.5220 1.5220 1.8531 1.8531 3.7829 3.7829 4.0074 4.0074 7.6307 7.6307 9.6340 9.6340 9.7135 9.7135 11.2454 11.2454 k = 0.3333 0.5774 0.3102 ( 2838 PWs) bands (ev): -7.2436 -7.2436 -7.2410 -7.2410 -3.6386 -3.6386 -3.6211 -3.6211 -2.9892 -2.9892 -2.9615 -2.9615 -2.9244 -2.9244 0.3698 0.3698 1.2312 1.2312 1.5191 1.5191 1.8477 1.8477 3.7840 3.7840 4.0076 4.0076 7.6338 7.6338 9.6327 9.6327 9.7120 9.7120 11.2425 11.2425 k = 0.3333 0.5774 0.3102 ( 2838 PWs) bands (ev): -7.2436 -7.2436 -7.2410 -7.2410 -3.6386 -3.6386 -3.6211 -3.6211 -2.9892 -2.9892 -2.9615 -2.9615 -2.9244 -2.9244 0.3698 0.3698 1.2312 1.2312 1.5191 1.5191 1.8477 1.8477 3.7840 3.7840 4.0076 4.0076 7.6338 7.6338 9.6327 9.6327 9.7120 9.7120 11.2425 11.2425 k = 0.3267 0.5658 0.3102 ( 2846 PWs) bands (ev): -7.2450 -7.2450 -7.2401 -7.2401 -3.6399 -3.6399 -3.6200 -3.6200 -2.9900 -2.9900 -2.9615 -2.9615 -2.9238 -2.9238 0.3687 0.3687 1.2297 1.2297 1.5218 1.5218 1.8530 1.8530 3.7829 3.7829 4.0074 4.0074 7.6310 7.6310 9.6334 9.6334 9.7141 9.7141 11.2454 11.2454 k = 0.3200 0.5543 0.3102 ( 2844 PWs) bands (ev): -7.2475 -7.2475 -7.2392 -7.2392 -3.6430 -3.6430 -3.6175 -3.6175 -2.9924 -2.9924 -2.9614 -2.9614 -2.9223 -2.9223 0.3659 0.3659 1.2259 1.2259 1.5298 1.5298 1.8680 1.8680 3.7796 3.7796 4.0068 4.0068 7.6233 7.6233 9.6341 9.6341 9.7221 9.7221 11.2537 11.2537 k = 0.3133 0.5427 0.3102 ( 2832 PWs) bands (ev): -7.2502 -7.2502 -7.2392 -7.2392 -3.6470 -3.6470 -3.6146 -3.6146 -2.9957 -2.9957 -2.9614 -2.9614 -2.9201 -2.9201 0.3617 0.3617 1.2206 1.2206 1.5435 1.5435 1.8914 1.8914 3.7743 3.7743 4.0056 4.0056 7.6114 7.6114 9.6325 9.6325 9.7382 9.7382 11.2661 11.2661 k = 0.3067 0.5312 0.3102 ( 2828 PWs) bands (ev): -7.2533 -7.2533 -7.2401 -7.2401 -3.6515 -3.6515 -3.6117 -3.6117 -2.9999 -2.9999 -2.9617 -2.9617 -2.9175 -2.9175 0.3567 0.3567 1.2147 1.2147 1.5629 1.5629 1.9216 1.9216 3.7670 3.7670 4.0036 4.0036 7.5964 7.5964 9.6284 9.6284 9.7626 9.7626 11.2809 11.2809 k = 0.3000 0.5196 0.3102 ( 2840 PWs) bands (ev): -7.2567 -7.2567 -7.2420 -7.2420 -3.6561 -3.6561 -3.6091 -3.6091 -3.0045 -3.0045 -2.9620 -2.9620 -2.9149 -2.9149 0.3515 0.3515 1.2092 1.2092 1.5882 1.5882 1.9571 1.9571 3.7578 3.7578 4.0007 4.0007 7.5791 7.5791 9.6232 9.6232 9.7941 9.7941 11.2956 11.2956 k = 0.2933 0.5081 0.3102 ( 2840 PWs) bands (ev): -7.2603 -7.2603 -7.2450 -7.2450 -3.6609 -3.6609 -3.6068 -3.6068 -3.0094 -3.0094 -2.9626 -2.9626 -2.9125 -2.9125 0.3466 0.3466 1.2050 1.2050 1.6192 1.6192 1.9967 1.9967 3.7470 3.7470 3.9968 3.9968 7.5603 7.5603 9.6183 9.6183 9.8312 9.8312 11.3073 11.3073 k = 0.2867 0.4965 0.3102 ( 2844 PWs) bands (ev): -7.2643 -7.2643 -7.2490 -7.2490 -3.6657 -3.6657 -3.6049 -3.6049 -3.0145 -3.0145 -2.9633 -2.9633 -2.9105 -2.9105 0.3424 0.3424 1.2028 1.2028 1.6552 1.6552 2.0394 2.0394 3.7348 3.7348 3.9918 3.9918 7.5406 7.5406 9.6145 9.6145 9.8729 9.8729 11.3128 11.3128 k = 0.2800 0.4850 0.3102 ( 2848 PWs) bands (ev): -7.2685 -7.2685 -7.2542 -7.2542 -3.6705 -3.6705 -3.6034 -3.6034 -3.0196 -3.0196 -2.9641 -2.9641 -2.9089 -2.9089 0.3396 0.3396 1.2034 1.2034 1.6959 1.6959 2.0844 2.0844 3.7213 3.7213 3.9855 3.9855 7.5208 7.5208 9.6129 9.6129 9.9182 9.9182 11.3093 11.3093 k = 0.2733 0.4734 0.3102 ( 2848 PWs) bands (ev): -7.2730 -7.2730 -7.2605 -7.2605 -3.6752 -3.6752 -3.6024 -3.6024 -3.0247 -3.0247 -2.9650 -2.9650 -2.9079 -2.9079 0.3383 0.3383 1.2073 1.2073 1.7406 1.7406 2.1312 2.1312 3.7068 3.7068 3.9780 3.9780 7.5014 7.5014 9.6139 9.6139 9.9664 9.9664 11.2958 11.2958 k = 0.2667 0.4619 0.3102 ( 2844 PWs) bands (ev): -7.2778 -7.2778 -7.2680 -7.2680 -3.6798 -3.6798 -3.6019 -3.6019 -3.0298 -3.0298 -2.9661 -2.9661 -2.9074 -2.9074 0.3389 0.3389 1.2151 1.2151 1.7887 1.7887 2.1792 2.1792 3.6915 3.6915 3.9693 3.9693 7.4828 7.4828 9.6179 9.6179 10.0168 10.0168 11.2730 11.2730 k = 0.2600 0.4503 0.3102 ( 2840 PWs) bands (ev): -7.2828 -7.2828 -7.2765 -7.2765 -3.6843 -3.6843 -3.6019 -3.6019 -3.0347 -3.0347 -2.9674 -2.9674 -2.9077 -2.9077 0.3417 0.3417 1.2270 1.2270 1.8398 1.8398 2.2281 2.2281 3.6757 3.6757 3.9595 3.9595 7.4653 7.4653 9.6252 9.6252 10.0687 10.0687 11.2430 11.2430 k = 0.2533 0.4388 0.3102 ( 2840 PWs) bands (ev): -7.2885 -7.2885 -7.2859 -7.2859 -3.6887 -3.6887 -3.6024 -3.6024 -3.0395 -3.0395 -2.9688 -2.9688 -2.9085 -2.9085 0.3468 0.3468 1.2432 1.2432 1.8932 1.8932 2.2775 2.2775 3.6596 3.6596 3.9487 3.9487 7.4493 7.4493 9.6358 9.6358 10.1218 10.1218 11.2083 11.2083 k = 0.2467 0.4272 0.3102 ( 2840 PWs) bands (ev): -7.2976 -7.2976 -7.2932 -7.2932 -3.6930 -3.6930 -3.6033 -3.6033 -3.0441 -3.0441 -2.9703 -2.9703 -2.9100 -2.9100 0.3544 0.3544 1.2639 1.2639 1.9486 1.9486 2.3271 2.3271 3.6435 3.6435 3.9370 3.9370 7.4350 7.4350 9.6498 9.6498 10.1755 10.1755 11.1709 11.1709 k = 0.2400 0.4157 0.3102 ( 2844 PWs) bands (ev): -7.3094 -7.3094 -7.2992 -7.2992 -3.6970 -3.6970 -3.6048 -3.6048 -3.0485 -3.0485 -2.9720 -2.9720 -2.9120 -2.9120 0.3644 0.3644 1.2892 1.2892 2.0054 2.0054 2.3767 2.3767 3.6275 3.6275 3.9248 3.9248 7.4226 7.4226 9.6669 9.6669 10.2294 10.2294 11.1324 11.1324 k = 0.2333 0.4041 0.3102 ( 2840 PWs) bands (ev): -7.3223 -7.3223 -7.3052 -7.3052 -3.7009 -3.7009 -3.6067 -3.6067 -3.0527 -3.0527 -2.9739 -2.9739 -2.9146 -2.9146 0.3769 0.3769 1.3190 1.3190 2.0631 2.0631 2.4260 2.4260 3.6120 3.6120 3.9122 3.9122 7.4123 7.4123 9.6870 9.6870 10.2829 10.2829 11.0938 11.0938 k = 0.2267 0.3926 0.3102 ( 2836 PWs) bands (ev): -7.3363 -7.3363 -7.3115 -7.3115 -3.7046 -3.7046 -3.6091 -3.6091 -3.0567 -3.0567 -2.9759 -2.9759 -2.9177 -2.9177 0.3920 0.3920 1.3534 1.3534 2.1213 2.1213 2.4748 2.4748 3.5972 3.5972 3.8997 3.8997 7.4042 7.4042 9.7096 9.7096 10.3357 10.3357 11.0557 11.0557 k = 0.2200 0.3811 0.3102 ( 2834 PWs) bands (ev): -7.3511 -7.3511 -7.3180 -7.3180 -3.7081 -3.7081 -3.6119 -3.6119 -3.0605 -3.0605 -2.9781 -2.9781 -2.9211 -2.9211 0.4094 0.4094 1.3921 1.3921 2.1795 2.1795 2.5231 2.5231 3.5834 3.5834 3.8875 3.8875 7.3983 7.3983 9.7344 9.7344 10.3871 10.3871 11.0185 11.0185 k = 0.2133 0.3695 0.3102 ( 2830 PWs) bands (ev): -7.3669 -7.3669 -7.3247 -7.3247 -3.7114 -3.7114 -3.6151 -3.6151 -3.0641 -3.0641 -2.9805 -2.9805 -2.9250 -2.9250 0.4292 0.4292 1.4351 1.4351 2.2371 2.2371 2.5706 2.5706 3.5709 3.5709 3.8760 3.8760 7.3949 7.3949 9.7607 9.7607 10.4367 10.4367 10.9822 10.9822 k = 0.2067 0.3580 0.3102 ( 2830 PWs) bands (ev): -7.3834 -7.3834 -7.3315 -7.3315 -3.7145 -3.7145 -3.6187 -3.6187 -3.0675 -3.0675 -2.9831 -2.9831 -2.9290 -2.9290 0.4511 0.4511 1.4820 1.4820 2.2936 2.2936 2.6173 2.6173 3.5599 3.5599 3.8656 3.8656 7.3938 7.3938 9.7879 9.7879 10.4838 10.4838 10.9470 10.9470 k = 0.2000 0.3464 0.3102 ( 2832 PWs) bands (ev): -7.4006 -7.4006 -7.3385 -7.3385 -3.7174 -3.7174 -3.6227 -3.6227 -3.0707 -3.0707 -2.9858 -2.9858 -2.9332 -2.9332 0.4751 0.4751 1.5327 1.5327 2.3486 2.3486 2.6632 2.6632 3.5507 3.5507 3.8567 3.8567 7.3952 7.3952 9.8150 9.8150 10.5278 10.5278 10.9130 10.9130 k = 0.1933 0.3349 0.3102 ( 2836 PWs) bands (ev): -7.4184 -7.4184 -7.3457 -7.3457 -3.7202 -3.7202 -3.6271 -3.6271 -3.0738 -3.0738 -2.9887 -2.9887 -2.9376 -2.9376 0.5009 0.5009 1.5869 1.5869 2.4014 2.4014 2.7081 2.7081 3.5438 3.5438 3.8498 3.8498 7.3991 7.3991 9.8411 9.8411 10.5678 10.5678 10.8803 10.8803 k = 0.1867 0.3233 0.3102 ( 2828 PWs) bands (ev): -7.4367 -7.4367 -7.3529 -7.3529 -3.7228 -3.7228 -3.6317 -3.6317 -3.0768 -3.0768 -2.9918 -2.9918 -2.9419 -2.9419 0.5284 0.5284 1.6441 1.6441 2.4517 2.4517 2.7522 2.7522 3.5393 3.5393 3.8451 3.8451 7.4056 7.4056 9.8652 9.8652 10.6029 10.6029 10.8495 10.8495 k = 0.1800 0.3118 0.3102 ( 2828 PWs) bands (ev): -7.4555 -7.4555 -7.3603 -7.3603 -3.7252 -3.7252 -3.6365 -3.6365 -3.0796 -3.0796 -2.9950 -2.9950 -2.9461 -2.9461 0.5573 0.5573 1.7039 1.7039 2.4991 2.4991 2.7953 2.7953 3.5378 3.5378 3.8430 3.8430 7.4145 7.4145 9.8857 9.8857 10.6322 10.6322 10.8216 10.8216 k = 0.1733 0.3002 0.3102 ( 2836 PWs) bands (ev): -7.4746 -7.4746 -7.3677 -7.3677 -3.7275 -3.7275 -3.6416 -3.6416 -3.0824 -3.0824 -2.9983 -2.9983 -2.9503 -2.9503 0.5874 0.5874 1.7657 1.7657 2.5433 2.5433 2.8375 2.8375 3.5395 3.5395 3.8436 3.8436 7.4259 7.4259 9.9013 9.9013 10.6545 10.6545 10.7979 10.7979 k = 0.1667 0.2887 0.3102 ( 2846 PWs) bands (ev): -7.4939 -7.4939 -7.3752 -7.3752 -3.7296 -3.7296 -3.6469 -3.6469 -3.0852 -3.0852 -3.0017 -3.0017 -2.9543 -2.9543 0.6184 0.6184 1.8289 1.8289 2.5845 2.5845 2.8786 2.8786 3.5449 3.5449 3.8471 3.8471 7.4397 7.4397 9.9104 9.9104 10.6690 10.6690 10.7796 10.7796 k = 0.1600 0.2771 0.3102 ( 2850 PWs) bands (ev): -7.5134 -7.5134 -7.3827 -7.3827 -3.7317 -3.7317 -3.6522 -3.6522 -3.0879 -3.0879 -3.0051 -3.0051 -2.9580 -2.9580 0.6500 0.6500 1.8926 1.8926 2.6229 2.6229 2.9187 2.9187 3.5542 3.5542 3.8537 3.8537 7.4560 7.4560 9.9116 9.9116 10.6760 10.6760 10.7671 10.7671 k = 0.1533 0.2656 0.3102 ( 2850 PWs) bands (ev): -7.5329 -7.5329 -7.3902 -7.3902 -3.7336 -3.7336 -3.6577 -3.6577 -3.0907 -3.0907 -3.0084 -3.0084 -2.9616 -2.9616 0.6819 0.6819 1.9559 1.9559 2.6591 2.6591 2.9576 2.9576 3.5675 3.5675 3.8631 3.8631 7.4744 7.4744 9.9037 9.9037 10.6772 10.6772 10.7592 10.7592 k = 0.1467 0.2540 0.3102 ( 2848 PWs) bands (ev): -7.5523 -7.5523 -7.3976 -7.3976 -3.7355 -3.7355 -3.6632 -3.6632 -3.0935 -3.0935 -3.0117 -3.0117 -2.9649 -2.9649 0.7140 0.7140 2.0176 2.0176 2.6943 2.6943 2.9953 2.9953 3.5850 3.5850 3.8754 3.8754 7.4950 7.4950 9.8862 9.8862 10.6735 10.6735 10.7548 10.7548 k = 0.1400 0.2425 0.3102 ( 2840 PWs) bands (ev): -7.5716 -7.5716 -7.4050 -7.4050 -3.7373 -3.7373 -3.6686 -3.6686 -3.0965 -3.0965 -3.0148 -3.0148 -2.9680 -2.9680 0.7458 0.7458 2.0764 2.0764 2.7295 2.7295 3.0319 3.0319 3.6064 3.6064 3.8904 3.8904 7.5174 7.5174 9.8591 9.8591 10.6636 10.6636 10.7548 10.7548 k = 0.1333 0.2309 0.3102 ( 2840 PWs) bands (ev): -7.5906 -7.5906 -7.4123 -7.4123 -3.7391 -3.7391 -3.6740 -3.6740 -3.0995 -3.0995 -3.0178 -3.0178 -2.9708 -2.9708 0.7771 0.7771 2.1307 2.1307 2.7665 2.7665 3.0675 3.0675 3.6314 3.6314 3.9078 3.9078 7.5415 7.5415 9.8231 9.8231 10.6455 10.6455 10.7602 10.7602 k = 0.1267 0.2194 0.3102 ( 2832 PWs) bands (ev): -7.6093 -7.6093 -7.4194 -7.4194 -3.7408 -3.7408 -3.6792 -3.6792 -3.1026 -3.1026 -3.0205 -3.0205 -2.9735 -2.9735 0.8077 0.8077 2.1790 2.1790 2.8066 2.8066 3.1023 3.1023 3.6596 3.6596 3.9275 3.9275 7.5669 7.5669 9.7788 9.7788 10.6189 10.6189 10.7695 10.7695 k = 0.1200 0.2078 0.3102 ( 2840 PWs) bands (ev): -7.6276 -7.6276 -7.4264 -7.4264 -3.7425 -3.7425 -3.6843 -3.6843 -3.1058 -3.1058 -3.0229 -3.0229 -2.9759 -2.9759 0.8373 0.8373 2.2202 2.2202 2.8512 2.8512 3.1365 3.1365 3.6904 3.6904 3.9493 3.9493 7.5932 7.5932 9.7275 9.7275 10.5855 10.5855 10.7788 10.7788 k = 0.1133 0.1963 0.3102 ( 2840 PWs) bands (ev): -7.6454 -7.6454 -7.4333 -7.4333 -3.7442 -3.7442 -3.6892 -3.6892 -3.1091 -3.1091 -3.0251 -3.0251 -2.9781 -2.9781 0.8658 0.8658 2.2535 2.2535 2.9010 2.9010 3.1702 3.1702 3.7232 3.7232 3.9730 3.9730 7.6200 7.6200 9.6699 9.6699 10.5470 10.5470 10.7838 10.7838 k = 0.1067 0.1848 0.3102 ( 2840 PWs) bands (ev): -7.6626 -7.6626 -7.4399 -7.4399 -3.7459 -3.7459 -3.6938 -3.6938 -3.1125 -3.1125 -3.0270 -3.0270 -2.9802 -2.9802 0.8929 0.8929 2.2790 2.2790 2.9560 2.9560 3.2037 3.2037 3.7572 3.7572 3.9985 3.9985 7.6468 7.6468 9.6069 9.6069 10.5054 10.5054 10.7800 10.7800 k = 0.1000 0.1732 0.3102 ( 2836 PWs) bands (ev): -7.6791 -7.6791 -7.4462 -7.4462 -3.7477 -3.7477 -3.6981 -3.6981 -3.1159 -3.1159 -3.0286 -3.0286 -2.9820 -2.9820 0.9185 0.9185 2.2972 2.2972 3.0155 3.0155 3.2369 3.2369 3.7918 3.7918 4.0258 4.0258 7.6730 7.6730 9.5391 9.5391 10.4623 10.4623 10.7647 10.7647 k = 0.0933 0.1617 0.3102 ( 2830 PWs) bands (ev): -7.6949 -7.6949 -7.4523 -7.4523 -3.7495 -3.7495 -3.7021 -3.7021 -3.1192 -3.1192 -3.0300 -3.0300 -2.9837 -2.9837 0.9424 0.9424 2.3091 2.3091 3.0783 3.0783 3.2699 3.2699 3.8263 3.8263 4.0549 4.0549 7.6979 7.6979 9.4674 9.4674 10.4193 10.4193 10.7376 10.7376 k = 0.0867 0.1501 0.3102 ( 2834 PWs) bands (ev): -7.7099 -7.7099 -7.4581 -7.4581 -3.7513 -3.7513 -3.7058 -3.7058 -3.1226 -3.1226 -3.0312 -3.0312 -2.9853 -2.9853 0.9647 0.9647 2.3159 2.3159 3.1429 3.1429 3.3028 3.3028 3.8599 3.8599 4.0860 4.0860 7.7211 7.7211 9.3922 9.3922 10.3779 10.3779 10.7008 10.7008 k = 0.0800 0.1386 0.3102 ( 2840 PWs) bands (ev): -7.7240 -7.7240 -7.4636 -7.4636 -3.7531 -3.7531 -3.7091 -3.7091 -3.1258 -3.1258 -3.0321 -3.0321 -2.9867 -2.9867 0.9851 0.9851 2.3187 2.3187 3.2074 3.2074 3.3358 3.3358 3.8919 3.8919 4.1191 4.1191 7.7420 7.7420 9.3145 9.3145 10.3392 10.3392 10.6578 10.6578 k = 0.0733 0.1270 0.3102 ( 2844 PWs) bands (ev): -7.7372 -7.7372 -7.4688 -7.4688 -3.7550 -3.7550 -3.7121 -3.7121 -3.1289 -3.1289 -3.0329 -3.0329 -2.9879 -2.9879 1.0038 1.0038 2.3185 2.3185 3.2694 3.2694 3.3697 3.3697 3.9216 3.9216 4.1544 4.1544 7.7600 7.7600 9.2351 9.2351 10.3044 10.3044 10.6124 10.6124 k = 0.0667 0.1155 0.3102 ( 2850 PWs) bands (ev): -7.7495 -7.7495 -7.4736 -7.4736 -3.7568 -3.7568 -3.7147 -3.7147 -3.1319 -3.1319 -3.0336 -3.0336 -2.9890 -2.9890 1.0206 1.0206 2.3161 2.3161 3.3255 3.3255 3.4065 3.4065 3.9485 3.9485 4.1916 4.1916 7.7748 7.7748 9.1550 9.1550 10.2740 10.2740 10.5676 10.5676 k = 0.0600 0.1039 0.3102 ( 2846 PWs) bands (ev): -7.7607 -7.7607 -7.4780 -7.4780 -3.7586 -3.7586 -3.7170 -3.7170 -3.1346 -3.1346 -3.0341 -3.0341 -2.9900 -2.9900 1.0357 1.0357 2.3123 2.3123 3.3714 3.3714 3.4492 3.4492 3.9722 3.9722 4.2302 4.2302 7.7863 7.7863 9.0756 9.0756 10.2484 10.2484 10.5258 10.5258 k = 0.0533 0.0924 0.3102 ( 2838 PWs) bands (ev): -7.7709 -7.7709 -7.4820 -7.4820 -3.7603 -3.7603 -3.7190 -3.7190 -3.1372 -3.1372 -3.0345 -3.0345 -2.9908 -2.9908 1.0490 1.0490 2.3078 2.3078 3.4061 3.4061 3.4975 3.4975 3.9925 3.9925 4.2696 4.2696 7.7946 7.7946 8.9983 8.9983 10.2274 10.2274 10.4889 10.4889 k = 0.0467 0.0808 0.3102 ( 2834 PWs) bands (ev): -7.7799 -7.7799 -7.4855 -7.4855 -3.7619 -3.7619 -3.7207 -3.7207 -3.1395 -3.1395 -3.0348 -3.0348 -2.9916 -2.9916 1.0606 1.0606 2.3028 2.3028 3.4329 3.4329 3.5471 3.5471 4.0095 4.0095 4.3087 4.3087 7.7998 7.7998 8.9246 8.9246 10.2104 10.2104 10.4582 10.4582 k = 0.0400 0.0693 0.3102 ( 2834 PWs) bands (ev): -7.7878 -7.7878 -7.4886 -7.4886 -3.7633 -3.7633 -3.7221 -3.7221 -3.1415 -3.1415 -3.0351 -3.0351 -2.9922 -2.9922 1.0705 1.0705 2.2978 2.2978 3.4544 3.4544 3.5943 3.5943 4.0232 4.0232 4.3463 4.3463 7.8024 7.8024 8.8561 8.8561 10.1967 10.1967 10.4342 10.4342 k = 0.0333 0.0577 0.3102 ( 2834 PWs) bands (ev): -7.7946 -7.7946 -7.4913 -7.4913 -3.7646 -3.7646 -3.7232 -3.7232 -3.1433 -3.1433 -3.0353 -3.0353 -2.9927 -2.9927 1.0787 1.0787 2.2932 2.2932 3.4718 3.4718 3.6371 3.6371 4.0339 4.0339 4.3810 4.3810 7.8030 7.8030 8.7946 8.7946 10.1856 10.1856 10.4171 10.4171 k = 0.0267 0.0462 0.3102 ( 2842 PWs) bands (ev): -7.8001 -7.8001 -7.4935 -7.4935 -3.7657 -3.7657 -3.7241 -3.7241 -3.1447 -3.1447 -3.0354 -3.0354 -2.9931 -2.9931 1.0854 1.0854 2.2891 2.2891 3.4858 3.4858 3.6740 3.6740 4.0418 4.0418 4.4117 4.4117 7.8023 7.8023 8.7415 8.7415 10.1763 10.1763 10.4062 10.4062 k = 0.0200 0.0346 0.3102 ( 2842 PWs) bands (ev): -7.8045 -7.8045 -7.4952 -7.4952 -3.7665 -3.7665 -3.7248 -3.7248 -3.1459 -3.1459 -3.0355 -3.0355 -2.9934 -2.9934 1.0906 1.0906 2.2858 2.2858 3.4965 3.4965 3.7040 3.7040 4.0474 4.0474 4.4370 4.4370 7.8009 7.8009 8.6985 8.6985 10.1688 10.1688 10.4002 10.4002 k = 0.0133 0.0231 0.3102 ( 2842 PWs) bands (ev): -7.8076 -7.8076 -7.4965 -7.4965 -3.7672 -3.7672 -3.7253 -3.7253 -3.1467 -3.1467 -3.0356 -3.0356 -2.9937 -2.9937 1.0942 1.0942 2.2833 2.2833 3.5041 3.5041 3.7261 3.7261 4.0509 4.0509 4.4559 4.4559 7.7994 7.7994 8.6667 8.6667 10.1632 10.1632 10.3975 10.3975 k = 0.0067 0.0115 0.3102 ( 2834 PWs) bands (ev): -7.8095 -7.8095 -7.4972 -7.4972 -3.7676 -3.7676 -3.7256 -3.7256 -3.1472 -3.1472 -3.0356 -3.0356 -2.9938 -2.9938 1.0964 1.0964 2.2817 2.2817 3.5086 3.5086 3.7397 3.7397 4.0528 4.0528 4.4676 4.4676 7.7984 7.7984 8.6472 8.6472 10.1597 10.1597 10.3967 10.3967 k = 0.0000 0.0000 0.3102 ( 2834 PWs) bands (ev): -7.8101 -7.8101 -7.4974 -7.4974 -3.7677 -3.7677 -3.7257 -3.7257 -3.1474 -3.1474 -3.0356 -3.0356 -2.9938 -2.9938 1.0971 1.0971 2.2812 2.2812 3.5101 3.5101 3.7443 3.7443 4.0534 4.0534 4.4716 4.4716 7.7980 7.7980 8.6406 8.6406 10.1585 10.1585 10.3965 10.3965 k = 0.5000 0.2887 0.3102 ( 2848 PWs) bands (ev): -7.3457 -7.3457 -7.2290 -7.2290 -3.7372 -3.7372 -3.5676 -3.5676 -3.1028 -3.1028 -2.9506 -2.9506 -2.8542 -2.8542 0.1292 0.1292 0.8245 0.8245 2.5683 2.5683 3.1694 3.1694 3.3027 3.3027 3.9718 3.9718 6.5447 6.5447 9.0669 9.0669 9.9549 9.9549 10.7795 10.7795 k = 0.5000 0.2887 0.2967 ( 2846 PWs) bands (ev): -7.3455 -7.3455 -7.2292 -7.2292 -3.7372 -3.7372 -3.5675 -3.5675 -3.1027 -3.1027 -2.9506 -2.9506 -2.8541 -2.8541 0.1295 0.1295 0.8262 0.8262 2.5657 2.5657 3.1637 3.1637 3.3060 3.3060 3.9737 3.9737 6.5442 6.5442 9.0695 9.0695 9.9578 9.9578 10.7805 10.7805 k = 0.5000 0.2887 0.2832 ( 2848 PWs) bands (ev): -7.3452 -7.3452 -7.2296 -7.2296 -3.7372 -3.7372 -3.5675 -3.5675 -3.1027 -3.1027 -2.9506 -2.9506 -2.8541 -2.8541 0.1304 0.1304 0.8312 0.8312 2.5581 2.5581 3.1481 3.1481 3.3147 3.3147 3.9792 3.9792 6.5427 6.5427 9.0772 9.0772 9.9668 9.9668 10.7834 10.7834 k = 0.5000 0.2887 0.2697 ( 2848 PWs) bands (ev): -7.3446 -7.3446 -7.2304 -7.2304 -3.7372 -3.7372 -3.5675 -3.5675 -3.1026 -3.1026 -2.9507 -2.9507 -2.8539 -2.8539 0.1320 0.1320 0.8395 0.8395 2.5457 2.5457 3.1255 3.1255 3.3262 3.3262 3.9876 3.9876 6.5408 6.5408 9.0886 9.0886 9.9830 9.9830 10.7870 10.7870 k = 0.5000 0.2887 0.2562 ( 2850 PWs) bands (ev): -7.3438 -7.3438 -7.2315 -7.2315 -3.7371 -3.7371 -3.5674 -3.5674 -3.1025 -3.1025 -2.9508 -2.9508 -2.8538 -2.8538 0.1342 0.1342 0.8510 0.8510 2.5287 2.5287 3.0984 3.0984 3.3387 3.3387 3.9981 3.9981 6.5391 6.5391 9.1022 9.1022 10.0079 10.0079 10.7900 10.7900 k = 0.5000 0.2887 0.2427 ( 2850 PWs) bands (ev): -7.3428 -7.3428 -7.2328 -7.2328 -3.7371 -3.7371 -3.5673 -3.5673 -3.1024 -3.1024 -2.9509 -2.9509 -2.8535 -2.8535 0.1372 0.1372 0.8653 0.8653 2.5076 2.5076 3.0683 3.0683 3.3510 3.3510 4.0098 4.0098 6.5383 6.5383 9.1160 9.1160 10.0432 10.0432 10.7906 10.7906 k = 0.5000 0.2887 0.2293 ( 2854 PWs) bands (ev): -7.3416 -7.3416 -7.2345 -7.2345 -3.7370 -3.7370 -3.5672 -3.5672 -3.1022 -3.1022 -2.9510 -2.9510 -2.8533 -2.8533 0.1408 0.1408 0.8823 0.8823 2.4828 2.4828 3.0366 3.0366 3.3624 3.3624 4.0218 4.0218 6.5395 6.5395 9.1283 9.1283 10.0901 10.0901 10.7870 10.7870 k = 0.5000 0.2887 0.2158 ( 2854 PWs) bands (ev): -7.3401 -7.3401 -7.2364 -7.2364 -3.7370 -3.7370 -3.5671 -3.5671 -3.1021 -3.1021 -2.9511 -2.9511 -2.8529 -2.8529 0.1452 0.1452 0.9017 0.9017 2.4551 2.4551 3.0044 3.0044 3.3721 3.3721 4.0335 4.0335 6.5432 6.5432 9.1378 9.1378 10.1493 10.1493 10.7775 10.7775 k = 0.5000 0.2887 0.2023 ( 2862 PWs) bands (ev): -7.3385 -7.3385 -7.2385 -7.2385 -3.7369 -3.7369 -3.5670 -3.5670 -3.1019 -3.1019 -2.9513 -2.9513 -2.8526 -2.8526 0.1503 0.1503 0.9231 0.9231 2.4248 2.4248 2.9723 2.9723 3.3797 3.3797 4.0444 4.0444 6.5503 6.5503 9.1438 9.1438 10.2203 10.2203 10.7612 10.7612 k = 0.5000 0.2887 0.1888 ( 2862 PWs) bands (ev): -7.3366 -7.3366 -7.2409 -7.2409 -3.7368 -3.7368 -3.5669 -3.5669 -3.1017 -3.1017 -2.9514 -2.9514 -2.8522 -2.8522 0.1562 0.1562 0.9462 0.9462 2.3926 2.3926 2.9412 2.9412 3.3847 3.3847 4.0542 4.0542 6.5610 6.5610 9.1464 9.1464 10.3014 10.3014 10.7387 10.7387 k = 0.5000 0.2887 0.1753 ( 2860 PWs) bands (ev): -7.3346 -7.3346 -7.2435 -7.2435 -3.7367 -3.7367 -3.5667 -3.5667 -3.1015 -3.1015 -2.9516 -2.9516 -2.8518 -2.8518 0.1627 0.1627 0.9706 0.9706 2.3593 2.3593 2.9115 2.9115 3.3866 3.3866 4.0630 4.0630 6.5754 6.5754 9.1462 9.1462 10.3879 10.3879 10.7132 10.7132 k = 0.5000 0.2887 0.1618 ( 2852 PWs) bands (ev): -7.3323 -7.3323 -7.2464 -7.2464 -3.7367 -3.7367 -3.5666 -3.5666 -3.1013 -3.1013 -2.9518 -2.9518 -2.8514 -2.8514 0.1699 0.1699 0.9958 0.9958 2.3254 2.3254 2.8836 2.8836 3.3852 3.3852 4.0709 4.0709 6.5936 6.5936 9.1439 9.1439 10.4663 10.4663 10.6975 10.6975 k = 0.5000 0.2887 0.1483 ( 2852 PWs) bands (ev): -7.3299 -7.3299 -7.2494 -7.2494 -3.7366 -3.7366 -3.5665 -3.5665 -3.1010 -3.1010 -2.9520 -2.9520 -2.8510 -2.8510 0.1775 0.1775 1.0213 1.0213 2.2916 2.2916 2.8578 2.8578 3.3803 3.3803 4.0782 4.0782 6.6152 6.6152 9.1403 9.1403 10.5017 10.5017 10.7259 10.7259 k = 0.5000 0.2887 0.1349 ( 2842 PWs) bands (ev): -7.3272 -7.3272 -7.2525 -7.2525 -3.7365 -3.7365 -3.5663 -3.5663 -3.1008 -3.1008 -2.9522 -2.9522 -2.8506 -2.8506 0.1856 0.1856 1.0467 1.0467 2.2586 2.2586 2.8342 2.8342 3.3720 3.3720 4.0849 4.0849 6.6395 6.6395 9.1363 9.1363 10.4804 10.4804 10.8117 10.8117 k = 0.5000 0.2887 0.1214 ( 2840 PWs) bands (ev): -7.3245 -7.3245 -7.2559 -7.2559 -3.7364 -3.7364 -3.5662 -3.5662 -3.1006 -3.1006 -2.9524 -2.9524 -2.8502 -2.8502 0.1938 0.1938 1.0714 1.0714 2.2271 2.2271 2.8129 2.8129 3.3608 3.3608 4.0915 4.0915 6.6658 6.6658 9.1326 9.1326 10.4331 10.4331 10.8874 10.8874 k = 0.5000 0.2887 0.1079 ( 2840 PWs) bands (ev): -7.3216 -7.3216 -7.2593 -7.2593 -3.7363 -3.7363 -3.5661 -3.5661 -3.1004 -3.1004 -2.9526 -2.9526 -2.8498 -2.8498 0.2021 0.2021 1.0951 1.0951 2.1977 2.1977 2.7941 2.7941 3.3472 3.3472 4.0978 4.0978 6.6932 6.6932 9.1297 9.1297 10.3768 10.3768 10.8425 10.8425 k = 0.5000 0.2887 0.0944 ( 2840 PWs) bands (ev): -7.3186 -7.3186 -7.2628 -7.2628 -3.7363 -3.7363 -3.5660 -3.5660 -3.1002 -3.1002 -2.9527 -2.9527 -2.8494 -2.8494 0.2101 0.2101 1.1171 1.1171 2.1708 2.1708 2.7776 2.7776 3.3318 3.3318 4.1038 4.1038 6.7207 6.7207 9.1279 9.1279 10.3180 10.3180 10.7999 10.7999 k = 0.5000 0.2887 0.0809 ( 2834 PWs) bands (ev): -7.3155 -7.3155 -7.2664 -7.2664 -3.7362 -3.7362 -3.5659 -3.5659 -3.1001 -3.1001 -2.9529 -2.9529 -2.8491 -2.8491 0.2178 0.2178 1.1370 1.1370 2.1469 2.1469 2.7636 2.7636 3.3157 3.3157 4.1096 4.1096 6.7473 6.7473 9.1274 9.1274 10.2603 10.2603 10.7618 10.7618 k = 0.5000 0.2887 0.0674 ( 2842 PWs) bands (ev): -7.3123 -7.3123 -7.2699 -7.2699 -3.7362 -3.7362 -3.5658 -3.5658 -3.0999 -3.0999 -2.9530 -2.9530 -2.8488 -2.8488 0.2248 0.2248 1.1544 1.1544 2.1264 2.1264 2.7519 2.7519 3.2998 3.2998 4.1150 4.1150 6.7719 6.7719 9.1281 9.1281 10.2063 10.2063 10.7289 10.7289 k = 0.5000 0.2887 0.0539 ( 2846 PWs) bands (ev): -7.3091 -7.3091 -7.2734 -7.2734 -3.7361 -3.7361 -3.5657 -3.5657 -3.0998 -3.0998 -2.9532 -2.9532 -2.8485 -2.8485 0.2309 0.2309 1.1691 1.1691 2.1094 2.1094 2.7425 2.7425 3.2851 3.2851 4.1196 4.1196 6.7936 6.7936 9.1297 9.1297 10.1584 10.1584 10.7014 10.7014 k = 0.5000 0.2887 0.0405 ( 2842 PWs) bands (ev): -7.3061 -7.3061 -7.2767 -7.2767 -3.7361 -3.7361 -3.5657 -3.5657 -3.0997 -3.0997 -2.9532 -2.9532 -2.8483 -2.8483 0.2359 0.2359 1.1807 1.1807 2.0962 2.0962 2.7354 2.7354 3.2725 3.2725 4.1235 4.1235 6.8115 6.8115 9.1318 9.1318 10.1185 10.1185 10.6798 10.6798 k = 0.5000 0.2887 0.0270 ( 2834 PWs) bands (ev): -7.3033 -7.3033 -7.2797 -7.2797 -3.7361 -3.7361 -3.5656 -3.5656 -3.0996 -3.0996 -2.9533 -2.9533 -2.8482 -2.8482 0.2397 0.2397 1.1891 1.1891 2.0868 2.0868 2.7303 2.7303 3.2628 3.2628 4.1264 4.1264 6.8249 6.8249 9.1339 9.1339 10.0886 10.0886 10.6642 10.6642 k = 0.5000 0.2887 0.0135 ( 2842 PWs) bands (ev): -7.3013 -7.3013 -7.2819 -7.2819 -3.7360 -3.7360 -3.5656 -3.5656 -3.0996 -3.0996 -2.9534 -2.9534 -2.8481 -2.8481 0.2419 0.2419 1.1942 1.1942 2.0811 2.0811 2.7273 2.7273 3.2568 3.2568 4.1282 4.1282 6.8331 6.8331 9.1354 9.1354 10.0700 10.0700 10.6547 10.6547 k = 0.5000 0.2887-0.0000 ( 2838 PWs) bands (ev): -7.3005 -7.3005 -7.2827 -7.2827 -3.7360 -3.7360 -3.5656 -3.5656 -3.0996 -3.0996 -2.9534 -2.9534 -2.8481 -2.8481 0.2427 0.2427 1.1958 1.1958 2.0793 2.0793 2.7263 2.7263 3.2547 3.2547 4.1288 4.1288 6.8359 6.8359 9.1360 9.1360 10.0637 10.0637 10.6516 10.6516 k = 0.3333 0.5774-0.0000 ( 2856 PWs) bands (ev): -7.2447 -7.2447 -7.2421 -7.2421 -3.6459 -3.6459 -3.6231 -3.6231 -3.0015 -3.0015 -2.9638 -2.9638 -2.9283 -2.9283 0.2320 0.2320 1.6454 1.6454 1.9934 1.9934 2.2214 2.2214 3.0443 3.0443 3.1410 3.1410 6.8318 6.8318 11.1554 11.1554 11.1856 11.1856 11.5637 11.5637 k = 0.3333 0.5774 0.0135 ( 2856 PWs) bands (ev): -7.2447 -7.2447 -7.2421 -7.2421 -3.6458 -3.6458 -3.6230 -3.6230 -3.0014 -3.0014 -2.9638 -2.9638 -2.9283 -2.9283 0.2325 0.2325 1.6426 1.6426 1.9900 1.9900 2.2193 2.2193 3.0484 3.0484 3.1463 3.1463 6.8352 6.8352 11.1448 11.1448 11.1748 11.1748 11.5627 11.5627 k = 0.3333 0.5774 0.0270 ( 2856 PWs) bands (ev): -7.2446 -7.2446 -7.2421 -7.2421 -3.6457 -3.6457 -3.6230 -3.6230 -3.0012 -3.0012 -2.9638 -2.9638 -2.9282 -2.9282 0.2342 0.2342 1.6345 1.6345 1.9801 1.9801 2.2132 2.2132 3.0605 3.0605 3.1619 3.1619 6.8451 6.8451 11.1140 11.1140 11.1428 11.1428 11.5600 11.5600 k = 0.3333 0.5774 0.0405 ( 2850 PWs) bands (ev): -7.2446 -7.2446 -7.2421 -7.2421 -3.6456 -3.6456 -3.6230 -3.6230 -3.0010 -3.0010 -2.9637 -2.9637 -2.9281 -2.9281 0.2369 0.2369 1.6214 1.6214 1.9641 1.9641 2.2034 2.2034 3.0803 3.0803 3.1870 3.1870 6.8615 6.8615 11.0652 11.0652 11.0915 11.0915 11.5565 11.5565 k = 0.3333 0.5774 0.0539 ( 2853 PWs) bands (ev): -7.2446 -7.2446 -7.2421 -7.2421 -3.6453 -3.6453 -3.6229 -3.6229 -3.0006 -3.0006 -2.9637 -2.9637 -2.9280 -2.9280 0.2407 0.2407 1.6040 1.6040 1.9429 1.9429 2.1903 2.1903 3.1069 3.1069 3.2206 3.2206 6.8842 6.8842 11.0013 11.0013 11.0237 11.0237 11.5530 11.5530 k = 0.3333 0.5774 0.0674 ( 2853 PWs) bands (ev): -7.2445 -7.2445 -7.2420 -7.2420 -3.6451 -3.6451 -3.6228 -3.6228 -3.0001 -3.0001 -2.9636 -2.9636 -2.9279 -2.9279 0.2455 0.2455 1.5828 1.5828 1.9175 1.9175 2.1743 2.1743 3.1397 3.1397 3.2611 3.2611 6.9128 6.9128 10.9256 10.9256 10.9429 10.9429 11.5496 11.5496 k = 0.3333 0.5774 0.0809 ( 2853 PWs) bands (ev): -7.2445 -7.2445 -7.2420 -7.2420 -3.6447 -3.6447 -3.6227 -3.6227 -2.9995 -2.9995 -2.9634 -2.9634 -2.9277 -2.9277 0.2512 0.2512 1.5588 1.5588 1.8888 1.8888 2.1559 2.1559 3.1776 3.1776 3.3074 3.3074 6.9468 6.9468 10.8411 10.8411 10.8523 10.8523 11.5458 11.5458 k = 0.3333 0.5774 0.0944 ( 2859 PWs) bands (ev): -7.2444 -7.2444 -7.2419 -7.2419 -3.6443 -3.6443 -3.6226 -3.6226 -2.9989 -2.9989 -2.9633 -2.9633 -2.9275 -2.9275 0.2579 0.2579 1.5326 1.5326 1.8579 1.8579 2.1354 2.1354 3.2197 3.2197 3.3581 3.3581 6.9859 6.9859 10.7505 10.7505 10.7550 10.7550 11.5413 11.5413 k = 0.3333 0.5774 0.1079 ( 2847 PWs) bands (ev): -7.2444 -7.2444 -7.2418 -7.2418 -3.6439 -3.6439 -3.6225 -3.6225 -2.9982 -2.9982 -2.9632 -2.9632 -2.9273 -2.9273 0.2652 0.2652 1.5051 1.5051 1.8256 1.8256 2.1133 2.1133 3.2650 3.2650 3.4120 3.4120 7.0293 7.0293 10.6535 10.6535 10.6562 10.6562 11.5351 11.5351 k = 0.3333 0.5774 0.1214 ( 2847 PWs) bands (ev): -7.2443 -7.2443 -7.2417 -7.2417 -3.6435 -3.6435 -3.6224 -3.6224 -2.9974 -2.9974 -2.9630 -2.9630 -2.9271 -2.9271 0.2733 0.2733 1.4768 1.4768 1.7929 1.7929 2.0900 2.0900 3.3126 3.3126 3.4680 3.4680 7.0765 7.0765 10.5501 10.5501 10.5601 10.5601 11.5266 11.5266 k = 0.3333 0.5774 0.1349 ( 2832 PWs) bands (ev): -7.2442 -7.2442 -7.2417 -7.2417 -3.6430 -3.6430 -3.6223 -3.6223 -2.9966 -2.9966 -2.9629 -2.9629 -2.9268 -2.9268 0.2819 0.2819 1.4484 1.4484 1.7603 1.7603 2.0657 2.0657 3.3616 3.3616 3.5252 3.5252 7.1268 7.1268 10.4466 10.4466 10.4639 10.4639 11.5149 11.5149 k = 0.3333 0.5774 0.1483 ( 2838 PWs) bands (ev): -7.2442 -7.2442 -7.2416 -7.2416 -3.6425 -3.6425 -3.6221 -3.6221 -2.9958 -2.9958 -2.9627 -2.9627 -2.9265 -2.9265 0.2910 0.2910 1.4204 1.4204 1.7284 1.7284 2.0410 2.0410 3.4111 3.4111 3.5825 3.5825 7.1793 7.1793 10.3446 10.3446 10.3691 10.3691 11.4995 11.4995 k = 0.3333 0.5774 0.1618 ( 2838 PWs) bands (ev): -7.2441 -7.2441 -7.2415 -7.2415 -3.6420 -3.6420 -3.6220 -3.6220 -2.9950 -2.9950 -2.9626 -2.9626 -2.9263 -2.9263 0.3003 0.3003 1.3933 1.3933 1.6978 1.6978 2.0162 2.0162 3.4603 3.4603 3.6391 3.6391 7.2332 7.2332 10.2454 10.2454 10.2770 10.2770 11.4802 11.4802 k = 0.3333 0.5774 0.1753 ( 2850 PWs) bands (ev): -7.2440 -7.2440 -7.2414 -7.2414 -3.6415 -3.6415 -3.6219 -3.6219 -2.9941 -2.9941 -2.9624 -2.9624 -2.9260 -2.9260 0.3097 0.3097 1.3674 1.3674 1.6688 1.6688 1.9918 1.9918 3.5084 3.5084 3.6942 3.6942 7.2875 7.2875 10.1503 10.1503 10.1888 10.1888 11.4571 11.4571 k = 0.3333 0.5774 0.1888 ( 2853 PWs) bands (ev): -7.2440 -7.2440 -7.2414 -7.2414 -3.6410 -3.6410 -3.6217 -3.6217 -2.9933 -2.9933 -2.9622 -2.9622 -2.9257 -2.9257 0.3191 0.3191 1.3432 1.3432 1.6418 1.6418 1.9680 1.9680 3.5547 3.5547 3.7470 3.7470 7.3414 7.3414 10.0605 10.0605 10.1056 10.1056 11.4308 11.4308 k = 0.3333 0.5774 0.2023 ( 2844 PWs) bands (ev): -7.2439 -7.2439 -7.2413 -7.2413 -3.6406 -3.6406 -3.6216 -3.6216 -2.9926 -2.9926 -2.9621 -2.9621 -2.9255 -2.9255 0.3282 0.3282 1.3208 1.3208 1.6171 1.6171 1.9455 1.9455 3.5983 3.5983 3.7968 3.7968 7.3937 7.3937 9.9769 9.9769 10.0283 10.0283 11.4024 11.4024 k = 0.3333 0.5774 0.2158 ( 2838 PWs) bands (ev): -7.2438 -7.2438 -7.2412 -7.2412 -3.6401 -3.6401 -3.6215 -3.6215 -2.9918 -2.9918 -2.9620 -2.9620 -2.9252 -2.9252 0.3368 0.3368 1.3005 1.3005 1.5947 1.5947 1.9244 1.9244 3.6387 3.6387 3.8427 3.8427 7.4435 7.4435 9.9005 9.9005 9.9578 9.9578 11.3729 11.3729 k = 0.3333 0.5774 0.2293 ( 2844 PWs) bands (ev): -7.2438 -7.2438 -7.2412 -7.2412 -3.6398 -3.6398 -3.6214 -3.6214 -2.9912 -2.9912 -2.9619 -2.9619 -2.9250 -2.9250 0.3448 0.3448 1.2826 1.2826 1.5751 1.5751 1.9053 1.9053 3.6752 3.6752 3.8842 3.8842 7.4896 7.4896 9.8323 9.8323 9.8950 9.8950 11.3436 11.3436 k = 0.3333 0.5774 0.2427 ( 2847 PWs) bands (ev): -7.2437 -7.2437 -7.2411 -7.2411 -3.6394 -3.6394 -3.6213 -3.6213 -2.9906 -2.9906 -2.9618 -2.9618 -2.9248 -2.9248 0.3520 0.3520 1.2672 1.2672 1.5582 1.5582 1.8884 1.8884 3.7072 3.7072 3.9205 3.9205 7.5309 7.5309 9.7730 9.7730 9.8405 9.8405 11.3161 11.3161 k = 0.3333 0.5774 0.2562 ( 2853 PWs) bands (ev): -7.2437 -7.2437 -7.2411 -7.2411 -3.6391 -3.6391 -3.6212 -3.6212 -2.9901 -2.9901 -2.9617 -2.9617 -2.9247 -2.9247 0.3581 0.3581 1.2544 1.2544 1.5442 1.5442 1.8742 1.8742 3.7342 3.7342 3.9511 3.9511 7.5664 7.5664 9.7234 9.7234 9.7950 9.7950 11.2914 11.2914 k = 0.3333 0.5774 0.2697 ( 2853 PWs) bands (ev): -7.2437 -7.2437 -7.2410 -7.2410 -3.6389 -3.6389 -3.6211 -3.6211 -2.9897 -2.9897 -2.9616 -2.9616 -2.9245 -2.9245 0.3631 0.3631 1.2443 1.2443 1.5333 1.5333 1.8628 1.8628 3.7557 3.7557 3.9755 3.9755 7.5952 7.5952 9.6841 9.6841 9.7590 9.7590 11.2708 11.2708 k = 0.3333 0.5774 0.2832 ( 2838 PWs) bands (ev): -7.2436 -7.2436 -7.2410 -7.2410 -3.6387 -3.6387 -3.6211 -3.6211 -2.9894 -2.9894 -2.9616 -2.9616 -2.9244 -2.9244 0.3668 0.3668 1.2370 1.2370 1.5254 1.5254 1.8545 1.8545 3.7713 3.7713 3.9932 3.9932 7.6164 7.6164 9.6557 9.6557 9.7330 9.7330 11.2554 11.2554 k = 0.3333 0.5774 0.2967 ( 2847 PWs) bands (ev): -7.2436 -7.2436 -7.2410 -7.2410 -3.6386 -3.6386 -3.6211 -3.6211 -2.9893 -2.9893 -2.9615 -2.9615 -2.9244 -2.9244 0.3690 0.3690 1.2327 1.2327 1.5207 1.5207 1.8494 1.8494 3.7808 3.7808 4.0040 4.0040 7.6294 7.6294 9.6384 9.6384 9.7173 9.7173 11.2458 11.2458 k = 0.3333 0.5774 0.3102 ( 2838 PWs) bands (ev): -7.2436 -7.2436 -7.2410 -7.2410 -3.6386 -3.6386 -3.6211 -3.6211 -2.9892 -2.9892 -2.9615 -2.9615 -2.9244 -2.9244 0.3698 0.3698 1.2312 1.2312 1.5191 1.5191 1.8477 1.8477 3.7840 3.7840 4.0076 4.0076 7.6338 7.6338 9.6327 9.6327 9.7120 9.7120 11.2425 11.2425 Writing output data file CdI2.save init_run : 1.27s CPU 0.77s WALL ( 1 calls) electrons : 231.13s CPU 151.39s WALL ( 1 calls) Called by init_run: wfcinit : 0.03s CPU 0.03s WALL ( 1 calls) potinit : 0.24s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 231.12s CPU 151.38s WALL ( 1 calls) v_of_rho : 0.04s CPU 0.02s WALL ( 1 calls) v_h : 0.01s CPU 0.01s WALL ( 1 calls) v_xc : 0.03s CPU 0.02s WALL ( 1 calls) newd : 0.33s CPU 0.19s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.19s WALL ( 314 calls) cegterg : 210.60s CPU 139.50s WALL ( 318 calls) Called by sum_band: Called by *egterg: h_psi : 103.59s CPU 63.36s WALL ( 6205 calls) s_psi : 3.68s CPU 2.20s WALL ( 6205 calls) g_psi : 0.07s CPU 0.05s WALL ( 5573 calls) cdiaghg : 101.21s CPU 71.15s WALL ( 5887 calls) cegterg:over : 8.80s CPU 5.43s WALL ( 5573 calls) cegterg:upda : 3.99s CPU 2.63s WALL ( 5573 calls) cegterg:last : 2.39s CPU 1.46s WALL ( 946 calls) cdiaghg:chol : 3.52s CPU 2.49s WALL ( 5887 calls) cdiaghg:inve : 0.96s CPU 0.65s WALL ( 5887 calls) cdiaghg:para : 7.08s CPU 5.16s WALL ( 11774 calls) Called by h_psi: h_psi:vloc : 94.12s CPU 57.62s WALL ( 6205 calls) h_psi:vnl : 9.40s CPU 5.69s WALL ( 6205 calls) add_vuspsi : 5.41s CPU 3.12s WALL ( 6205 calls) General routines calbec : 3.94s CPU 2.55s WALL ( 6205 calls) fft : 0.16s CPU 0.08s WALL ( 19 calls) ffts : 0.01s CPU 0.01s WALL ( 4 calls) fftw : 89.16s CPU 54.56s WALL ( 431648 calls) interpolate : 0.05s CPU 0.03s WALL ( 4 calls) davcio : 0.19s CPU 0.20s WALL ( 628 calls) Parallel routines fft_scatter : 73.60s CPU 44.83s WALL ( 431671 calls) PWSCF : 4m14.80s CPU 3m 5.66s WALL This run was terminated on: 21:56:28 21Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=