Program PWSCF v.5.1.1 starts on 17Jul2015 at 14:26:18 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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: ./BiPd.save/ file Pd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 61 20 6 2972 556 92 Max 63 21 7 2975 577 97 Sum 1969 649 199 95149 18113 3029 bravais-lattice index = 14 lattice parameter (alat) = 7.9935 a.u. unit-cell volume = 595.0043 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 30.00 number of Kohn-Sham states= 38 kinetic-energy cutoff = 37.0000 Ry charge density cutoff = 448.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.993541 celldm(2)= 1.000000 celldm(3)= 1.345154 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 1.345154 ) 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 0.743409 ) PseudoPot. # 1 for Bi read from file: /home/autes/Pseudo/Bi_MT_PBE.UPF MD5 check sum: b574f8a1102dd4d1778b4090b55884d0 Pseudo is Norm-conserving, Zval = 5.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1283 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Pd read from file: /home/autes/Pseudo/Pd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: c739162b63f03a64c3c1b37175d261f3 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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 Bi 5.00 208.98040 Bi( 1.00) Pd 10.00 106.42000 Pd( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 3s_v -3s_v i -i 2S6 -2S6 3C2' -3C2' 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 3s_v -3s_v i -i 2S6 -2S6 3C2' -3C2' 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: E 1 3C2' 2 5 -6 2C3 3 4 3C2' 6 -5 -2 i 7 3s_v 8 11 -12 2S6 9 10 3s_v 12 -11 -8 -E -1 -2C3 -3 -4 -i -7 -2S6 -9 -10 Cartesian axes number of k points= 329 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030395 k( 2) = ( 0.0116279 0.0067134 -0.0000000), wk = 0.0030395 k( 3) = ( 0.0232558 0.0134267 -0.0000000), wk = 0.0030395 k( 4) = ( 0.0348837 0.0201401 -0.0000000), wk = 0.0030395 k( 5) = ( 0.0465116 0.0268535 -0.0000000), wk = 0.0030395 k( 6) = ( 0.0581395 0.0335669 -0.0000000), wk = 0.0030395 k( 7) = ( 0.0697674 0.0402803 -0.0000000), wk = 0.0030395 k( 8) = ( 0.0813954 0.0469936 -0.0000000), wk = 0.0030395 k( 9) = ( 0.0930233 0.0537070 -0.0000000), wk = 0.0030395 k( 10) = ( 0.1046512 0.0604204 -0.0000000), wk = 0.0030395 k( 11) = ( 0.1162791 0.0671338 -0.0000000), wk = 0.0030395 k( 12) = ( 0.1279070 0.0738471 -0.0000000), wk = 0.0030395 k( 13) = ( 0.1395349 0.0805605 -0.0000000), wk = 0.0030395 k( 14) = ( 0.1511628 0.0872739 -0.0000000), wk = 0.0030395 k( 15) = ( 0.1627907 0.0939873 -0.0000000), wk = 0.0030395 k( 16) = ( 0.1744186 0.1007006 -0.0000000), wk = 0.0030395 k( 17) = ( 0.1860465 0.1074140 -0.0000000), wk = 0.0030395 k( 18) = ( 0.1976744 0.1141274 -0.0000000), wk = 0.0030395 k( 19) = ( 0.2093023 0.1208408 -0.0000000), wk = 0.0030395 k( 20) = ( 0.2209302 0.1275541 -0.0000000), wk = 0.0030395 k( 21) = ( 0.2325581 0.1342675 -0.0000000), wk = 0.0030395 k( 22) = ( 0.2441860 0.1409809 -0.0000000), wk = 0.0030395 k( 23) = ( 0.2558140 0.1476943 -0.0000000), wk = 0.0030395 k( 24) = ( 0.2674419 0.1544076 -0.0000000), wk = 0.0030395 k( 25) = ( 0.2790698 0.1611210 -0.0000000), wk = 0.0030395 k( 26) = ( 0.2906977 0.1678344 -0.0000000), wk = 0.0030395 k( 27) = ( 0.3023256 0.1745478 -0.0000000), wk = 0.0030395 k( 28) = ( 0.3139535 0.1812611 -0.0000000), wk = 0.0030395 k( 29) = ( 0.3255814 0.1879745 -0.0000000), wk = 0.0030395 k( 30) = ( 0.3372093 0.1946879 -0.0000000), wk = 0.0030395 k( 31) = ( 0.3488372 0.2014013 -0.0000000), wk = 0.0030395 k( 32) = ( 0.3604651 0.2081146 -0.0000000), wk = 0.0030395 k( 33) = ( 0.3720930 0.2148280 -0.0000000), wk = 0.0030395 k( 34) = ( 0.3837209 0.2215414 -0.0000000), wk = 0.0030395 k( 35) = ( 0.3953488 0.2282548 -0.0000000), wk = 0.0030395 k( 36) = ( 0.4069767 0.2349681 -0.0000000), wk = 0.0030395 k( 37) = ( 0.4186047 0.2416815 -0.0000000), wk = 0.0030395 k( 38) = ( 0.4302326 0.2483949 -0.0000000), wk = 0.0030395 k( 39) = ( 0.4418605 0.2551083 -0.0000000), wk = 0.0030395 k( 40) = ( 0.4534884 0.2618216 -0.0000000), wk = 0.0030395 k( 41) = ( 0.4651163 0.2685350 -0.0000000), wk = 0.0030395 k( 42) = ( 0.4767442 0.2752484 -0.0000000), wk = 0.0030395 k( 43) = ( 0.4883721 0.2819618 -0.0000000), wk = 0.0030395 k( 44) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0030395 k( 45) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0030395 k( 46) = ( 0.4933333 0.3002221 -0.0000000), wk = 0.0030395 k( 47) = ( 0.4866667 0.3117692 -0.0000000), wk = 0.0030395 k( 48) = ( 0.4800000 0.3233162 -0.0000000), wk = 0.0030395 k( 49) = ( 0.4733333 0.3348632 -0.0000000), wk = 0.0030395 k( 50) = ( 0.4666667 0.3464102 -0.0000000), wk = 0.0030395 k( 51) = ( 0.4600000 0.3579572 -0.0000000), wk = 0.0030395 k( 52) = ( 0.4533333 0.3695042 -0.0000000), wk = 0.0030395 k( 53) = ( 0.4466667 0.3810512 -0.0000000), wk = 0.0030395 k( 54) = ( 0.4400000 0.3925982 -0.0000000), wk = 0.0030395 k( 55) = ( 0.4333333 0.4041452 -0.0000000), wk = 0.0030395 k( 56) = ( 0.4266667 0.4156922 -0.0000000), wk = 0.0030395 k( 57) = ( 0.4200000 0.4272392 -0.0000000), wk = 0.0030395 k( 58) = ( 0.4133333 0.4387862 -0.0000000), wk = 0.0030395 k( 59) = ( 0.4066667 0.4503332 -0.0000000), wk = 0.0030395 k( 60) = ( 0.4000000 0.4618802 -0.0000000), wk = 0.0030395 k( 61) = ( 0.3933333 0.4734272 -0.0000000), wk = 0.0030395 k( 62) = ( 0.3866667 0.4849742 -0.0000000), wk = 0.0030395 k( 63) = ( 0.3800000 0.4965212 -0.0000000), wk = 0.0030395 k( 64) = ( 0.3733333 0.5080682 -0.0000000), wk = 0.0030395 k( 65) = ( 0.3666667 0.5196152 -0.0000000), wk = 0.0030395 k( 66) = ( 0.3600000 0.5311622 -0.0000000), wk = 0.0030395 k( 67) = ( 0.3533333 0.5427092 -0.0000000), wk = 0.0030395 k( 68) = ( 0.3466667 0.5542563 -0.0000000), wk = 0.0030395 k( 69) = ( 0.3400000 0.5658033 -0.0000000), wk = 0.0030395 k( 70) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0030395 k( 71) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0030395 k( 72) = ( 0.3266667 0.5658033 -0.0000000), wk = 0.0030395 k( 73) = ( 0.3200000 0.5542563 -0.0000000), wk = 0.0030395 k( 74) = ( 0.3133333 0.5427092 -0.0000000), wk = 0.0030395 k( 75) = ( 0.3066667 0.5311623 -0.0000000), wk = 0.0030395 k( 76) = ( 0.3000000 0.5196152 -0.0000000), wk = 0.0030395 k( 77) = ( 0.2933333 0.5080682 -0.0000000), wk = 0.0030395 k( 78) = ( 0.2866667 0.4965212 -0.0000000), wk = 0.0030395 k( 79) = ( 0.2800000 0.4849742 -0.0000000), wk = 0.0030395 k( 80) = ( 0.2733333 0.4734272 -0.0000000), wk = 0.0030395 k( 81) = ( 0.2666667 0.4618802 -0.0000000), wk = 0.0030395 k( 82) = ( 0.2600000 0.4503332 -0.0000000), wk = 0.0030395 k( 83) = ( 0.2533333 0.4387862 -0.0000000), wk = 0.0030395 k( 84) = ( 0.2466667 0.4272392 -0.0000000), wk = 0.0030395 k( 85) = ( 0.2400000 0.4156922 -0.0000000), wk = 0.0030395 k( 86) = ( 0.2333333 0.4041452 -0.0000000), wk = 0.0030395 k( 87) = ( 0.2266667 0.3925982 -0.0000000), wk = 0.0030395 k( 88) = ( 0.2200000 0.3810512 -0.0000000), wk = 0.0030395 k( 89) = ( 0.2133333 0.3695042 -0.0000000), wk = 0.0030395 k( 90) = ( 0.2066667 0.3579572 -0.0000000), wk = 0.0030395 k( 91) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0030395 k( 92) = ( 0.1933333 0.3348632 -0.0000000), wk = 0.0030395 k( 93) = ( 0.1866667 0.3233162 -0.0000000), wk = 0.0030395 k( 94) = ( 0.1800000 0.3117691 -0.0000000), wk = 0.0030395 k( 95) = ( 0.1733333 0.3002221 -0.0000000), wk = 0.0030395 k( 96) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0030395 k( 97) = ( 0.1600000 0.2771281 -0.0000000), wk = 0.0030395 k( 98) = ( 0.1533333 0.2655811 -0.0000000), wk = 0.0030395 k( 99) = ( 0.1466667 0.2540341 -0.0000000), wk = 0.0030395 k( 100) = ( 0.1400000 0.2424871 -0.0000000), wk = 0.0030395 k( 101) = ( 0.1333333 0.2309401 -0.0000000), wk = 0.0030395 k( 102) = ( 0.1266667 0.2193931 -0.0000000), wk = 0.0030395 k( 103) = ( 0.1200000 0.2078461 -0.0000000), wk = 0.0030395 k( 104) = ( 0.1133333 0.1962991 -0.0000000), wk = 0.0030395 k( 105) = ( 0.1066667 0.1847521 -0.0000000), wk = 0.0030395 k( 106) = ( 0.1000000 0.1732051 -0.0000000), wk = 0.0030395 k( 107) = ( 0.0933333 0.1616581 -0.0000000), wk = 0.0030395 k( 108) = ( 0.0866667 0.1501111 -0.0000000), wk = 0.0030395 k( 109) = ( 0.0800000 0.1385641 -0.0000000), wk = 0.0030395 k( 110) = ( 0.0733333 0.1270171 -0.0000000), wk = 0.0030395 k( 111) = ( 0.0666667 0.1154701 -0.0000000), wk = 0.0030395 k( 112) = ( 0.0600000 0.1039230 -0.0000000), wk = 0.0030395 k( 113) = ( 0.0533333 0.0923760 -0.0000000), wk = 0.0030395 k( 114) = ( 0.0466667 0.0808290 -0.0000000), wk = 0.0030395 k( 115) = ( 0.0400000 0.0692820 -0.0000000), wk = 0.0030395 k( 116) = ( 0.0333333 0.0577350 -0.0000000), wk = 0.0030395 k( 117) = ( 0.0266667 0.0461880 -0.0000000), wk = 0.0030395 k( 118) = ( 0.0200000 0.0346410 -0.0000000), wk = 0.0030395 k( 119) = ( 0.0133333 0.0230940 -0.0000000), wk = 0.0030395 k( 120) = ( 0.0066667 0.0115470 -0.0000000), wk = 0.0030395 k( 121) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030395 k( 122) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030395 k( 123) = ( 0.0000000 0.0000000 0.0132752), wk = 0.0030395 k( 124) = ( 0.0000000 0.0000000 0.0265503), wk = 0.0030395 k( 125) = ( 0.0000000 0.0000000 0.0398255), wk = 0.0030395 k( 126) = ( 0.0000000 0.0000000 0.0531007), wk = 0.0030395 k( 127) = ( 0.0000000 0.0000000 0.0663758), wk = 0.0030395 k( 128) = ( 0.0000000 0.0000000 0.0796510), wk = 0.0030395 k( 129) = ( 0.0000000 0.0000000 0.0929262), wk = 0.0030395 k( 130) = ( 0.0000000 0.0000000 0.1062014), wk = 0.0030395 k( 131) = ( 0.0000000 0.0000000 0.1194765), wk = 0.0030395 k( 132) = ( 0.0000000 0.0000000 0.1327517), wk = 0.0030395 k( 133) = ( 0.0000000 0.0000000 0.1460269), wk = 0.0030395 k( 134) = ( 0.0000000 0.0000000 0.1593020), wk = 0.0030395 k( 135) = ( 0.0000000 0.0000000 0.1725772), wk = 0.0030395 k( 136) = ( 0.0000000 0.0000000 0.1858524), wk = 0.0030395 k( 137) = ( 0.0000000 0.0000000 0.1991275), wk = 0.0030395 k( 138) = ( 0.0000000 0.0000000 0.2124027), wk = 0.0030395 k( 139) = ( 0.0000000 0.0000000 0.2256779), wk = 0.0030395 k( 140) = ( 0.0000000 0.0000000 0.2389530), wk = 0.0030395 k( 141) = ( 0.0000000 0.0000000 0.2522282), wk = 0.0030395 k( 142) = ( 0.0000000 0.0000000 0.2655034), wk = 0.0030395 k( 143) = ( 0.0000000 0.0000000 0.2787786), wk = 0.0030395 k( 144) = ( 0.0000000 0.0000000 0.2920537), wk = 0.0030395 k( 145) = ( 0.0000000 0.0000000 0.3053289), wk = 0.0030395 k( 146) = ( 0.0000000 0.0000000 0.3186041), wk = 0.0030395 k( 147) = ( 0.0000000 0.0000000 0.3318792), wk = 0.0030395 k( 148) = ( 0.0000000 0.0000000 0.3451544), wk = 0.0030395 k( 149) = ( 0.0000000 0.0000000 0.3584296), wk = 0.0030395 k( 150) = ( 0.0000000 0.0000000 0.3717047), wk = 0.0030395 k( 151) = ( 0.0000000 0.0000000 0.3717047), wk = 0.0030395 k( 152) = ( 0.0116279 0.0067134 0.3717047), wk = 0.0030395 k( 153) = ( 0.0232558 0.0134267 0.3717047), wk = 0.0030395 k( 154) = ( 0.0348837 0.0201401 0.3717047), wk = 0.0030395 k( 155) = ( 0.0465116 0.0268535 0.3717047), wk = 0.0030395 k( 156) = ( 0.0581395 0.0335669 0.3717047), wk = 0.0030395 k( 157) = ( 0.0697674 0.0402803 0.3717047), wk = 0.0030395 k( 158) = ( 0.0813954 0.0469936 0.3717047), wk = 0.0030395 k( 159) = ( 0.0930233 0.0537070 0.3717047), wk = 0.0030395 k( 160) = ( 0.1046512 0.0604204 0.3717047), wk = 0.0030395 k( 161) = ( 0.1162791 0.0671338 0.3717047), wk = 0.0030395 k( 162) = ( 0.1279070 0.0738471 0.3717047), wk = 0.0030395 k( 163) = ( 0.1395349 0.0805605 0.3717047), wk = 0.0030395 k( 164) = ( 0.1511628 0.0872739 0.3717047), wk = 0.0030395 k( 165) = ( 0.1627907 0.0939873 0.3717047), wk = 0.0030395 k( 166) = ( 0.1744186 0.1007006 0.3717047), wk = 0.0030395 k( 167) = ( 0.1860465 0.1074140 0.3717047), wk = 0.0030395 k( 168) = ( 0.1976744 0.1141274 0.3717047), wk = 0.0030395 k( 169) = ( 0.2093023 0.1208408 0.3717047), wk = 0.0030395 k( 170) = ( 0.2209302 0.1275541 0.3717047), wk = 0.0030395 k( 171) = ( 0.2325581 0.1342675 0.3717047), wk = 0.0030395 k( 172) = ( 0.2441860 0.1409809 0.3717047), wk = 0.0030395 k( 173) = ( 0.2558140 0.1476943 0.3717047), wk = 0.0030395 k( 174) = ( 0.2674419 0.1544076 0.3717047), wk = 0.0030395 k( 175) = ( 0.2790698 0.1611210 0.3717047), wk = 0.0030395 k( 176) = ( 0.2906977 0.1678344 0.3717047), wk = 0.0030395 k( 177) = ( 0.3023256 0.1745478 0.3717047), wk = 0.0030395 k( 178) = ( 0.3139535 0.1812611 0.3717047), wk = 0.0030395 k( 179) = ( 0.3255814 0.1879745 0.3717047), wk = 0.0030395 k( 180) = ( 0.3372093 0.1946879 0.3717047), wk = 0.0030395 k( 181) = ( 0.3488372 0.2014013 0.3717047), wk = 0.0030395 k( 182) = ( 0.3604651 0.2081146 0.3717047), wk = 0.0030395 k( 183) = ( 0.3720930 0.2148280 0.3717047), wk = 0.0030395 k( 184) = ( 0.3837209 0.2215414 0.3717047), wk = 0.0030395 k( 185) = ( 0.3953488 0.2282548 0.3717047), wk = 0.0030395 k( 186) = ( 0.4069767 0.2349681 0.3717047), wk = 0.0030395 k( 187) = ( 0.4186047 0.2416815 0.3717047), wk = 0.0030395 k( 188) = ( 0.4302326 0.2483949 0.3717047), wk = 0.0030395 k( 189) = ( 0.4418605 0.2551083 0.3717047), wk = 0.0030395 k( 190) = ( 0.4534884 0.2618216 0.3717047), wk = 0.0030395 k( 191) = ( 0.4651163 0.2685350 0.3717047), wk = 0.0030395 k( 192) = ( 0.4767442 0.2752484 0.3717047), wk = 0.0030395 k( 193) = ( 0.4883721 0.2819618 0.3717047), wk = 0.0030395 k( 194) = ( 0.5000000 0.2886751 0.3717047), wk = 0.0030395 k( 195) = ( 0.5000000 0.2886751 0.3717047), wk = 0.0030395 k( 196) = ( 0.4933333 0.3002221 0.3717047), wk = 0.0030395 k( 197) = ( 0.4866667 0.3117692 0.3717047), wk = 0.0030395 k( 198) = ( 0.4800000 0.3233162 0.3717047), wk = 0.0030395 k( 199) = ( 0.4733333 0.3348632 0.3717047), wk = 0.0030395 k( 200) = ( 0.4666667 0.3464102 0.3717047), wk = 0.0030395 k( 201) = ( 0.4600000 0.3579572 0.3717047), wk = 0.0030395 k( 202) = ( 0.4533333 0.3695042 0.3717047), wk = 0.0030395 k( 203) = ( 0.4466667 0.3810512 0.3717047), wk = 0.0030395 k( 204) = ( 0.4400000 0.3925982 0.3717047), wk = 0.0030395 k( 205) = ( 0.4333333 0.4041452 0.3717047), wk = 0.0030395 k( 206) = ( 0.4266667 0.4156922 0.3717047), wk = 0.0030395 k( 207) = ( 0.4200000 0.4272392 0.3717047), wk = 0.0030395 k( 208) = ( 0.4133333 0.4387862 0.3717047), wk = 0.0030395 k( 209) = ( 0.4066667 0.4503332 0.3717047), wk = 0.0030395 k( 210) = ( 0.4000000 0.4618802 0.3717047), wk = 0.0030395 k( 211) = ( 0.3933333 0.4734272 0.3717047), wk = 0.0030395 k( 212) = ( 0.3866667 0.4849742 0.3717047), wk = 0.0030395 k( 213) = ( 0.3800000 0.4965212 0.3717047), wk = 0.0030395 k( 214) = ( 0.3733333 0.5080682 0.3717047), wk = 0.0030395 k( 215) = ( 0.3666667 0.5196152 0.3717047), wk = 0.0030395 k( 216) = ( 0.3600000 0.5311622 0.3717047), wk = 0.0030395 k( 217) = ( 0.3533333 0.5427092 0.3717047), wk = 0.0030395 k( 218) = ( 0.3466667 0.5542563 0.3717047), wk = 0.0030395 k( 219) = ( 0.3400000 0.5658033 0.3717047), wk = 0.0030395 k( 220) = ( 0.3333333 0.5773503 0.3717047), wk = 0.0030395 k( 221) = ( 0.3333333 0.5773503 0.3717047), wk = 0.0030395 k( 222) = ( 0.3266667 0.5658033 0.3717047), wk = 0.0030395 k( 223) = ( 0.3200000 0.5542563 0.3717047), wk = 0.0030395 k( 224) = ( 0.3133333 0.5427092 0.3717047), wk = 0.0030395 k( 225) = ( 0.3066667 0.5311623 0.3717047), wk = 0.0030395 k( 226) = ( 0.3000000 0.5196152 0.3717047), wk = 0.0030395 k( 227) = ( 0.2933333 0.5080682 0.3717047), wk = 0.0030395 k( 228) = ( 0.2866667 0.4965212 0.3717047), wk = 0.0030395 k( 229) = ( 0.2800000 0.4849742 0.3717047), wk = 0.0030395 k( 230) = ( 0.2733333 0.4734272 0.3717047), wk = 0.0030395 k( 231) = ( 0.2666667 0.4618802 0.3717047), wk = 0.0030395 k( 232) = ( 0.2600000 0.4503332 0.3717047), wk = 0.0030395 k( 233) = ( 0.2533333 0.4387862 0.3717047), wk = 0.0030395 k( 234) = ( 0.2466667 0.4272392 0.3717047), wk = 0.0030395 k( 235) = ( 0.2400000 0.4156922 0.3717047), wk = 0.0030395 k( 236) = ( 0.2333333 0.4041452 0.3717047), wk = 0.0030395 k( 237) = ( 0.2266667 0.3925982 0.3717047), wk = 0.0030395 k( 238) = ( 0.2200000 0.3810512 0.3717047), wk = 0.0030395 k( 239) = ( 0.2133333 0.3695042 0.3717047), wk = 0.0030395 k( 240) = ( 0.2066667 0.3579572 0.3717047), wk = 0.0030395 k( 241) = ( 0.2000000 0.3464102 0.3717047), wk = 0.0030395 k( 242) = ( 0.1933333 0.3348632 0.3717047), wk = 0.0030395 k( 243) = ( 0.1866667 0.3233162 0.3717047), wk = 0.0030395 k( 244) = ( 0.1800000 0.3117691 0.3717047), wk = 0.0030395 k( 245) = ( 0.1733333 0.3002221 0.3717047), wk = 0.0030395 k( 246) = ( 0.1666667 0.2886751 0.3717047), wk = 0.0030395 k( 247) = ( 0.1600000 0.2771281 0.3717047), wk = 0.0030395 k( 248) = ( 0.1533333 0.2655811 0.3717047), wk = 0.0030395 k( 249) = ( 0.1466667 0.2540341 0.3717047), wk = 0.0030395 k( 250) = ( 0.1400000 0.2424871 0.3717047), wk = 0.0030395 k( 251) = ( 0.1333333 0.2309401 0.3717047), wk = 0.0030395 k( 252) = ( 0.1266667 0.2193931 0.3717047), wk = 0.0030395 k( 253) = ( 0.1200000 0.2078461 0.3717047), wk = 0.0030395 k( 254) = ( 0.1133333 0.1962991 0.3717047), wk = 0.0030395 k( 255) = ( 0.1066667 0.1847521 0.3717047), wk = 0.0030395 k( 256) = ( 0.1000000 0.1732051 0.3717047), wk = 0.0030395 k( 257) = ( 0.0933333 0.1616581 0.3717047), wk = 0.0030395 k( 258) = ( 0.0866667 0.1501111 0.3717047), wk = 0.0030395 k( 259) = ( 0.0800000 0.1385641 0.3717047), wk = 0.0030395 k( 260) = ( 0.0733333 0.1270171 0.3717047), wk = 0.0030395 k( 261) = ( 0.0666667 0.1154701 0.3717047), wk = 0.0030395 k( 262) = ( 0.0600000 0.1039230 0.3717047), wk = 0.0030395 k( 263) = ( 0.0533333 0.0923760 0.3717047), wk = 0.0030395 k( 264) = ( 0.0466667 0.0808290 0.3717047), wk = 0.0030395 k( 265) = ( 0.0400000 0.0692820 0.3717047), wk = 0.0030395 k( 266) = ( 0.0333333 0.0577350 0.3717047), wk = 0.0030395 k( 267) = ( 0.0266667 0.0461880 0.3717047), wk = 0.0030395 k( 268) = ( 0.0200000 0.0346410 0.3717047), wk = 0.0030395 k( 269) = ( 0.0133333 0.0230940 0.3717047), wk = 0.0030395 k( 270) = ( 0.0066667 0.0115470 0.3717047), wk = 0.0030395 k( 271) = ( 0.0000000 0.0000000 0.3717047), wk = 0.0030395 k( 272) = ( 0.5000000 0.2886751 0.3717047), wk = 0.0030395 k( 273) = ( 0.5000000 0.2886751 0.3584296), wk = 0.0030395 k( 274) = ( 0.5000000 0.2886751 0.3451544), wk = 0.0030395 k( 275) = ( 0.5000000 0.2886751 0.3318792), wk = 0.0030395 k( 276) = ( 0.5000000 0.2886751 0.3186041), wk = 0.0030395 k( 277) = ( 0.5000000 0.2886751 0.3053289), wk = 0.0030395 k( 278) = ( 0.5000000 0.2886751 0.2920537), wk = 0.0030395 k( 279) = ( 0.5000000 0.2886751 0.2787786), wk = 0.0030395 k( 280) = ( 0.5000000 0.2886751 0.2655034), wk = 0.0030395 k( 281) = ( 0.5000000 0.2886751 0.2522282), wk = 0.0030395 k( 282) = ( 0.5000000 0.2886751 0.2389530), wk = 0.0030395 k( 283) = ( 0.5000000 0.2886751 0.2256779), wk = 0.0030395 k( 284) = ( 0.5000000 0.2886751 0.2124027), wk = 0.0030395 k( 285) = ( 0.5000000 0.2886751 0.1991275), wk = 0.0030395 k( 286) = ( 0.5000000 0.2886751 0.1858524), wk = 0.0030395 k( 287) = ( 0.5000000 0.2886751 0.1725772), wk = 0.0030395 k( 288) = ( 0.5000000 0.2886751 0.1593020), wk = 0.0030395 k( 289) = ( 0.5000000 0.2886751 0.1460269), wk = 0.0030395 k( 290) = ( 0.5000000 0.2886751 0.1327517), wk = 0.0030395 k( 291) = ( 0.5000000 0.2886751 0.1194765), wk = 0.0030395 k( 292) = ( 0.5000000 0.2886751 0.1062014), wk = 0.0030395 k( 293) = ( 0.5000000 0.2886751 0.0929262), wk = 0.0030395 k( 294) = ( 0.5000000 0.2886751 0.0796510), wk = 0.0030395 k( 295) = ( 0.5000000 0.2886751 0.0663758), wk = 0.0030395 k( 296) = ( 0.5000000 0.2886751 0.0531007), wk = 0.0030395 k( 297) = ( 0.5000000 0.2886751 0.0398255), wk = 0.0030395 k( 298) = ( 0.5000000 0.2886751 0.0265503), wk = 0.0030395 k( 299) = ( 0.5000000 0.2886751 0.0132752), wk = 0.0030395 k( 300) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0030395 k( 301) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0030395 k( 302) = ( 0.3333333 0.5773503 0.0132752), wk = 0.0030395 k( 303) = ( 0.3333333 0.5773503 0.0265503), wk = 0.0030395 k( 304) = ( 0.3333333 0.5773503 0.0398255), wk = 0.0030395 k( 305) = ( 0.3333333 0.5773503 0.0531007), wk = 0.0030395 k( 306) = ( 0.3333333 0.5773503 0.0663758), wk = 0.0030395 k( 307) = ( 0.3333333 0.5773503 0.0796510), wk = 0.0030395 k( 308) = ( 0.3333333 0.5773503 0.0929262), wk = 0.0030395 k( 309) = ( 0.3333333 0.5773503 0.1062014), wk = 0.0030395 k( 310) = ( 0.3333333 0.5773503 0.1194765), wk = 0.0030395 k( 311) = ( 0.3333333 0.5773503 0.1327517), wk = 0.0030395 k( 312) = ( 0.3333333 0.5773503 0.1460269), wk = 0.0030395 k( 313) = ( 0.3333333 0.5773503 0.1593020), wk = 0.0030395 k( 314) = ( 0.3333333 0.5773503 0.1725772), wk = 0.0030395 k( 315) = ( 0.3333333 0.5773503 0.1858524), wk = 0.0030395 k( 316) = ( 0.3333333 0.5773503 0.1991275), wk = 0.0030395 k( 317) = ( 0.3333333 0.5773503 0.2124027), wk = 0.0030395 k( 318) = ( 0.3333333 0.5773503 0.2256779), wk = 0.0030395 k( 319) = ( 0.3333333 0.5773503 0.2389530), wk = 0.0030395 k( 320) = ( 0.3333333 0.5773503 0.2522282), wk = 0.0030395 k( 321) = ( 0.3333333 0.5773503 0.2655034), wk = 0.0030395 k( 322) = ( 0.3333333 0.5773503 0.2787786), wk = 0.0030395 k( 323) = ( 0.3333333 0.5773503 0.2920537), wk = 0.0030395 k( 324) = ( 0.3333333 0.5773503 0.3053289), wk = 0.0030395 k( 325) = ( 0.3333333 0.5773503 0.3186041), wk = 0.0030395 k( 326) = ( 0.3333333 0.5773503 0.3318792), wk = 0.0030395 k( 327) = ( 0.3333333 0.5773503 0.3451544), wk = 0.0030395 k( 328) = ( 0.3333333 0.5773503 0.3584296), wk = 0.0030395 k( 329) = ( 0.3333333 0.5773503 0.3717047), wk = 0.0030395 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030395 k( 2) = ( 0.0116279 0.0000000 -0.0000000), wk = 0.0030395 k( 3) = ( 0.0232558 0.0000000 0.0000000), wk = 0.0030395 k( 4) = ( 0.0348837 0.0000000 0.0000000), wk = 0.0030395 k( 5) = ( 0.0465116 0.0000000 0.0000000), wk = 0.0030395 k( 6) = ( 0.0581395 0.0000000 -0.0000000), wk = 0.0030395 k( 7) = ( 0.0697674 0.0000000 0.0000000), wk = 0.0030395 k( 8) = ( 0.0813954 0.0000000 0.0000000), wk = 0.0030395 k( 9) = ( 0.0930233 0.0000000 0.0000000), wk = 0.0030395 k( 10) = ( 0.1046512 0.0000000 0.0000000), wk = 0.0030395 k( 11) = ( 0.1162791 0.0000000 0.0000000), wk = 0.0030395 k( 12) = ( 0.1279070 0.0000000 -0.0000000), wk = 0.0030395 k( 13) = ( 0.1395349 0.0000000 0.0000000), wk = 0.0030395 k( 14) = ( 0.1511628 0.0000000 -0.0000000), wk = 0.0030395 k( 15) = ( 0.1627907 0.0000000 0.0000000), wk = 0.0030395 k( 16) = ( 0.1744186 0.0000000 -0.0000000), wk = 0.0030395 k( 17) = ( 0.1860465 0.0000000 -0.0000000), wk = 0.0030395 k( 18) = ( 0.1976744 0.0000000 -0.0000000), wk = 0.0030395 k( 19) = ( 0.2093023 0.0000000 0.0000000), wk = 0.0030395 k( 20) = ( 0.2209302 0.0000000 0.0000000), wk = 0.0030395 k( 21) = ( 0.2325581 0.0000000 0.0000000), wk = 0.0030395 k( 22) = ( 0.2441860 0.0000000 -0.0000000), wk = 0.0030395 k( 23) = ( 0.2558140 0.0000000 0.0000000), wk = 0.0030395 k( 24) = ( 0.2674419 0.0000000 -0.0000000), wk = 0.0030395 k( 25) = ( 0.2790698 0.0000000 -0.0000000), wk = 0.0030395 k( 26) = ( 0.2906977 0.0000000 0.0000000), wk = 0.0030395 k( 27) = ( 0.3023256 0.0000000 -0.0000000), wk = 0.0030395 k( 28) = ( 0.3139535 0.0000000 -0.0000000), wk = 0.0030395 k( 29) = ( 0.3255814 0.0000000 0.0000000), wk = 0.0030395 k( 30) = ( 0.3372093 0.0000000 0.0000000), wk = 0.0030395 k( 31) = ( 0.3488372 0.0000000 -0.0000000), wk = 0.0030395 k( 32) = ( 0.3604651 0.0000000 0.0000000), wk = 0.0030395 k( 33) = ( 0.3720930 0.0000000 -0.0000000), wk = 0.0030395 k( 34) = ( 0.3837209 0.0000000 -0.0000000), wk = 0.0030395 k( 35) = ( 0.3953488 0.0000000 -0.0000000), wk = 0.0030395 k( 36) = ( 0.4069767 0.0000000 0.0000000), wk = 0.0030395 k( 37) = ( 0.4186047 0.0000000 -0.0000000), wk = 0.0030395 k( 38) = ( 0.4302326 0.0000000 0.0000000), wk = 0.0030395 k( 39) = ( 0.4418605 0.0000000 0.0000000), wk = 0.0030395 k( 40) = ( 0.4534884 0.0000000 -0.0000000), wk = 0.0030395 k( 41) = ( 0.4651163 0.0000000 0.0000000), wk = 0.0030395 k( 42) = ( 0.4767442 0.0000000 0.0000000), wk = 0.0030395 k( 43) = ( 0.4883721 0.0000000 -0.0000000), wk = 0.0030395 k( 44) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0030395 k( 45) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0030395 k( 46) = ( 0.4933333 0.0133333 0.0000000), wk = 0.0030395 k( 47) = ( 0.4866667 0.0266667 0.0000000), wk = 0.0030395 k( 48) = ( 0.4800000 0.0400000 -0.0000000), wk = 0.0030395 k( 49) = ( 0.4733333 0.0533333 0.0000000), wk = 0.0030395 k( 50) = ( 0.4666667 0.0666667 -0.0000000), wk = 0.0030395 k( 51) = ( 0.4600000 0.0800000 -0.0000000), wk = 0.0030395 k( 52) = ( 0.4533333 0.0933333 0.0000000), wk = 0.0030395 k( 53) = ( 0.4466667 0.1066667 -0.0000000), wk = 0.0030395 k( 54) = ( 0.4400000 0.1200000 -0.0000000), wk = 0.0030395 k( 55) = ( 0.4333333 0.1333333 -0.0000000), wk = 0.0030395 k( 56) = ( 0.4266667 0.1466667 -0.0000000), wk = 0.0030395 k( 57) = ( 0.4200000 0.1600000 0.0000000), wk = 0.0030395 k( 58) = ( 0.4133333 0.1733333 0.0000000), wk = 0.0030395 k( 59) = ( 0.4066667 0.1866667 -0.0000000), wk = 0.0030395 k( 60) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0030395 k( 61) = ( 0.3933333 0.2133333 0.0000000), wk = 0.0030395 k( 62) = ( 0.3866667 0.2266667 0.0000000), wk = 0.0030395 k( 63) = ( 0.3800000 0.2400000 0.0000000), wk = 0.0030395 k( 64) = ( 0.3733333 0.2533333 0.0000000), wk = 0.0030395 k( 65) = ( 0.3666667 0.2666667 0.0000000), wk = 0.0030395 k( 66) = ( 0.3600000 0.2800000 0.0000000), wk = 0.0030395 k( 67) = ( 0.3533333 0.2933333 0.0000000), wk = 0.0030395 k( 68) = ( 0.3466667 0.3066667 0.0000000), wk = 0.0030395 k( 69) = ( 0.3400000 0.3200000 -0.0000000), wk = 0.0030395 k( 70) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0030395 k( 71) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0030395 k( 72) = ( 0.3266667 0.3266667 0.0000000), wk = 0.0030395 k( 73) = ( 0.3200000 0.3200000 0.0000000), wk = 0.0030395 k( 74) = ( 0.3133333 0.3133333 0.0000000), wk = 0.0030395 k( 75) = ( 0.3066667 0.3066667 0.0000000), wk = 0.0030395 k( 76) = ( 0.3000000 0.3000000 0.0000000), wk = 0.0030395 k( 77) = ( 0.2933333 0.2933333 0.0000000), wk = 0.0030395 k( 78) = ( 0.2866667 0.2866667 -0.0000000), wk = 0.0030395 k( 79) = ( 0.2800000 0.2800000 0.0000000), wk = 0.0030395 k( 80) = ( 0.2733333 0.2733333 0.0000000), wk = 0.0030395 k( 81) = ( 0.2666667 0.2666667 0.0000000), wk = 0.0030395 k( 82) = ( 0.2600000 0.2600000 0.0000000), wk = 0.0030395 k( 83) = ( 0.2533333 0.2533333 0.0000000), wk = 0.0030395 k( 84) = ( 0.2466667 0.2466667 0.0000000), wk = 0.0030395 k( 85) = ( 0.2400000 0.2400000 0.0000000), wk = 0.0030395 k( 86) = ( 0.2333333 0.2333333 0.0000000), wk = 0.0030395 k( 87) = ( 0.2266667 0.2266667 0.0000000), wk = 0.0030395 k( 88) = ( 0.2200000 0.2200000 0.0000000), wk = 0.0030395 k( 89) = ( 0.2133333 0.2133333 0.0000000), wk = 0.0030395 k( 90) = ( 0.2066667 0.2066667 0.0000000), wk = 0.0030395 k( 91) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0030395 k( 92) = ( 0.1933333 0.1933333 0.0000000), wk = 0.0030395 k( 93) = ( 0.1866667 0.1866667 0.0000000), wk = 0.0030395 k( 94) = ( 0.1800000 0.1800000 0.0000000), wk = 0.0030395 k( 95) = ( 0.1733333 0.1733333 0.0000000), wk = 0.0030395 k( 96) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0030395 k( 97) = ( 0.1600000 0.1600000 0.0000000), wk = 0.0030395 k( 98) = ( 0.1533333 0.1533333 -0.0000000), wk = 0.0030395 k( 99) = ( 0.1466667 0.1466667 0.0000000), wk = 0.0030395 k( 100) = ( 0.1400000 0.1400000 0.0000000), wk = 0.0030395 k( 101) = ( 0.1333333 0.1333333 0.0000000), wk = 0.0030395 k( 102) = ( 0.1266667 0.1266667 0.0000000), wk = 0.0030395 k( 103) = ( 0.1200000 0.1200000 0.0000000), wk = 0.0030395 k( 104) = ( 0.1133333 0.1133333 0.0000000), wk = 0.0030395 k( 105) = ( 0.1066667 0.1066667 0.0000000), wk = 0.0030395 k( 106) = ( 0.1000000 0.1000000 -0.0000000), wk = 0.0030395 k( 107) = ( 0.0933333 0.0933333 -0.0000000), wk = 0.0030395 k( 108) = ( 0.0866667 0.0866667 0.0000000), wk = 0.0030395 k( 109) = ( 0.0800000 0.0800000 0.0000000), wk = 0.0030395 k( 110) = ( 0.0733333 0.0733333 0.0000000), wk = 0.0030395 k( 111) = ( 0.0666667 0.0666667 -0.0000000), wk = 0.0030395 k( 112) = ( 0.0600000 0.0600000 0.0000000), wk = 0.0030395 k( 113) = ( 0.0533333 0.0533333 0.0000000), wk = 0.0030395 k( 114) = ( 0.0466667 0.0466667 -0.0000000), wk = 0.0030395 k( 115) = ( 0.0400000 0.0400000 0.0000000), wk = 0.0030395 k( 116) = ( 0.0333333 0.0333333 0.0000000), wk = 0.0030395 k( 117) = ( 0.0266667 0.0266667 0.0000000), wk = 0.0030395 k( 118) = ( 0.0200000 0.0200000 0.0000000), wk = 0.0030395 k( 119) = ( 0.0133333 0.0133333 -0.0000000), wk = 0.0030395 k( 120) = ( 0.0066667 0.0066667 0.0000000), wk = 0.0030395 k( 121) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030395 k( 122) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030395 k( 123) = ( 0.0000000 0.0000000 0.0178571), wk = 0.0030395 k( 124) = ( 0.0000000 0.0000000 0.0357143), wk = 0.0030395 k( 125) = ( 0.0000000 0.0000000 0.0535714), wk = 0.0030395 k( 126) = ( 0.0000000 0.0000000 0.0714286), wk = 0.0030395 k( 127) = ( 0.0000000 0.0000000 0.0892857), wk = 0.0030395 k( 128) = ( 0.0000000 0.0000000 0.1071429), wk = 0.0030395 k( 129) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0030395 k( 130) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0030395 k( 131) = ( 0.0000000 0.0000000 0.1607143), wk = 0.0030395 k( 132) = ( 0.0000000 0.0000000 0.1785714), wk = 0.0030395 k( 133) = ( 0.0000000 0.0000000 0.1964286), wk = 0.0030395 k( 134) = ( 0.0000000 0.0000000 0.2142857), wk = 0.0030395 k( 135) = ( 0.0000000 0.0000000 0.2321429), wk = 0.0030395 k( 136) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0030395 k( 137) = ( 0.0000000 0.0000000 0.2678571), wk = 0.0030395 k( 138) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0030395 k( 139) = ( 0.0000000 0.0000000 0.3035714), wk = 0.0030395 k( 140) = ( 0.0000000 0.0000000 0.3214286), wk = 0.0030395 k( 141) = ( 0.0000000 0.0000000 0.3392857), wk = 0.0030395 k( 142) = ( 0.0000000 0.0000000 0.3571429), wk = 0.0030395 k( 143) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0030395 k( 144) = ( 0.0000000 0.0000000 0.3928571), wk = 0.0030395 k( 145) = ( 0.0000000 0.0000000 0.4107143), wk = 0.0030395 k( 146) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0030395 k( 147) = ( 0.0000000 0.0000000 0.4464286), wk = 0.0030395 k( 148) = ( 0.0000000 0.0000000 0.4642857), wk = 0.0030395 k( 149) = ( 0.0000000 0.0000000 0.4821429), wk = 0.0030395 k( 150) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030395 k( 151) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030395 k( 152) = ( 0.0116279 0.0000000 0.5000000), wk = 0.0030395 k( 153) = ( 0.0232558 0.0000000 0.5000000), wk = 0.0030395 k( 154) = ( 0.0348837 0.0000000 0.5000000), wk = 0.0030395 k( 155) = ( 0.0465116 0.0000000 0.5000000), wk = 0.0030395 k( 156) = ( 0.0581395 0.0000000 0.5000000), wk = 0.0030395 k( 157) = ( 0.0697674 0.0000000 0.5000000), wk = 0.0030395 k( 158) = ( 0.0813954 0.0000000 0.5000000), wk = 0.0030395 k( 159) = ( 0.0930233 0.0000000 0.5000000), wk = 0.0030395 k( 160) = ( 0.1046512 0.0000000 0.5000000), wk = 0.0030395 k( 161) = ( 0.1162791 0.0000000 0.5000000), wk = 0.0030395 k( 162) = ( 0.1279070 0.0000000 0.5000000), wk = 0.0030395 k( 163) = ( 0.1395349 0.0000000 0.5000000), wk = 0.0030395 k( 164) = ( 0.1511628 0.0000000 0.5000000), wk = 0.0030395 k( 165) = ( 0.1627907 0.0000000 0.5000000), wk = 0.0030395 k( 166) = ( 0.1744186 0.0000000 0.5000000), wk = 0.0030395 k( 167) = ( 0.1860465 0.0000000 0.5000000), wk = 0.0030395 k( 168) = ( 0.1976744 0.0000000 0.5000000), wk = 0.0030395 k( 169) = ( 0.2093023 0.0000000 0.5000000), wk = 0.0030395 k( 170) = ( 0.2209302 0.0000000 0.5000000), wk = 0.0030395 k( 171) = ( 0.2325581 0.0000000 0.5000000), wk = 0.0030395 k( 172) = ( 0.2441860 0.0000000 0.5000000), wk = 0.0030395 k( 173) = ( 0.2558140 0.0000000 0.5000000), wk = 0.0030395 k( 174) = ( 0.2674419 0.0000000 0.5000000), wk = 0.0030395 k( 175) = ( 0.2790698 0.0000000 0.5000000), wk = 0.0030395 k( 176) = ( 0.2906977 0.0000000 0.5000000), wk = 0.0030395 k( 177) = ( 0.3023256 0.0000000 0.5000000), wk = 0.0030395 k( 178) = ( 0.3139535 0.0000000 0.5000000), wk = 0.0030395 k( 179) = ( 0.3255814 0.0000000 0.5000000), wk = 0.0030395 k( 180) = ( 0.3372093 0.0000000 0.5000000), wk = 0.0030395 k( 181) = ( 0.3488372 0.0000000 0.5000000), wk = 0.0030395 k( 182) = ( 0.3604651 0.0000000 0.5000000), wk = 0.0030395 k( 183) = ( 0.3720930 0.0000000 0.5000000), wk = 0.0030395 k( 184) = ( 0.3837209 0.0000000 0.5000000), wk = 0.0030395 k( 185) = ( 0.3953488 0.0000000 0.5000000), wk = 0.0030395 k( 186) = ( 0.4069767 0.0000000 0.5000000), wk = 0.0030395 k( 187) = ( 0.4186047 0.0000000 0.5000000), wk = 0.0030395 k( 188) = ( 0.4302326 0.0000000 0.5000000), wk = 0.0030395 k( 189) = ( 0.4418605 0.0000000 0.5000000), wk = 0.0030395 k( 190) = ( 0.4534884 0.0000000 0.5000000), wk = 0.0030395 k( 191) = ( 0.4651163 0.0000000 0.5000000), wk = 0.0030395 k( 192) = ( 0.4767442 0.0000000 0.5000000), wk = 0.0030395 k( 193) = ( 0.4883721 0.0000000 0.5000000), wk = 0.0030395 k( 194) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030395 k( 195) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030395 k( 196) = ( 0.4933333 0.0133333 0.5000000), wk = 0.0030395 k( 197) = ( 0.4866667 0.0266667 0.5000000), wk = 0.0030395 k( 198) = ( 0.4800000 0.0400000 0.5000000), wk = 0.0030395 k( 199) = ( 0.4733333 0.0533333 0.5000000), wk = 0.0030395 k( 200) = ( 0.4666667 0.0666667 0.5000000), wk = 0.0030395 k( 201) = ( 0.4600000 0.0800000 0.5000000), wk = 0.0030395 k( 202) = ( 0.4533333 0.0933333 0.5000000), wk = 0.0030395 k( 203) = ( 0.4466667 0.1066667 0.5000000), wk = 0.0030395 k( 204) = ( 0.4400000 0.1200000 0.5000000), wk = 0.0030395 k( 205) = ( 0.4333333 0.1333333 0.5000000), wk = 0.0030395 k( 206) = ( 0.4266667 0.1466667 0.5000000), wk = 0.0030395 k( 207) = ( 0.4200000 0.1600000 0.5000000), wk = 0.0030395 k( 208) = ( 0.4133333 0.1733333 0.5000000), wk = 0.0030395 k( 209) = ( 0.4066667 0.1866667 0.5000000), wk = 0.0030395 k( 210) = ( 0.4000000 0.2000000 0.5000000), wk = 0.0030395 k( 211) = ( 0.3933333 0.2133333 0.5000000), wk = 0.0030395 k( 212) = ( 0.3866667 0.2266667 0.5000000), wk = 0.0030395 k( 213) = ( 0.3800000 0.2400000 0.5000000), wk = 0.0030395 k( 214) = ( 0.3733333 0.2533333 0.5000000), wk = 0.0030395 k( 215) = ( 0.3666667 0.2666667 0.5000000), wk = 0.0030395 k( 216) = ( 0.3600000 0.2800000 0.5000000), wk = 0.0030395 k( 217) = ( 0.3533333 0.2933333 0.5000000), wk = 0.0030395 k( 218) = ( 0.3466667 0.3066667 0.5000000), wk = 0.0030395 k( 219) = ( 0.3400000 0.3200000 0.5000000), wk = 0.0030395 k( 220) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0030395 k( 221) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0030395 k( 222) = ( 0.3266667 0.3266667 0.5000000), wk = 0.0030395 k( 223) = ( 0.3200000 0.3200000 0.5000000), wk = 0.0030395 k( 224) = ( 0.3133333 0.3133333 0.5000000), wk = 0.0030395 k( 225) = ( 0.3066667 0.3066667 0.5000000), wk = 0.0030395 k( 226) = ( 0.3000000 0.3000000 0.5000000), wk = 0.0030395 k( 227) = ( 0.2933333 0.2933333 0.5000000), wk = 0.0030395 k( 228) = ( 0.2866667 0.2866667 0.5000000), wk = 0.0030395 k( 229) = ( 0.2800000 0.2800000 0.5000000), wk = 0.0030395 k( 230) = ( 0.2733333 0.2733333 0.5000000), wk = 0.0030395 k( 231) = ( 0.2666667 0.2666667 0.5000000), wk = 0.0030395 k( 232) = ( 0.2600000 0.2600000 0.5000000), wk = 0.0030395 k( 233) = ( 0.2533333 0.2533333 0.5000000), wk = 0.0030395 k( 234) = ( 0.2466667 0.2466667 0.5000000), wk = 0.0030395 k( 235) = ( 0.2400000 0.2400000 0.5000000), wk = 0.0030395 k( 236) = ( 0.2333333 0.2333333 0.5000000), wk = 0.0030395 k( 237) = ( 0.2266667 0.2266667 0.5000000), wk = 0.0030395 k( 238) = ( 0.2200000 0.2200000 0.5000000), wk = 0.0030395 k( 239) = ( 0.2133333 0.2133333 0.5000000), wk = 0.0030395 k( 240) = ( 0.2066667 0.2066667 0.5000000), wk = 0.0030395 k( 241) = ( 0.2000000 0.2000000 0.5000000), wk = 0.0030395 k( 242) = ( 0.1933333 0.1933333 0.5000000), wk = 0.0030395 k( 243) = ( 0.1866667 0.1866667 0.5000000), wk = 0.0030395 k( 244) = ( 0.1800000 0.1800000 0.5000000), wk = 0.0030395 k( 245) = ( 0.1733333 0.1733333 0.5000000), wk = 0.0030395 k( 246) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0030395 k( 247) = ( 0.1600000 0.1600000 0.5000000), wk = 0.0030395 k( 248) = ( 0.1533333 0.1533333 0.5000000), wk = 0.0030395 k( 249) = ( 0.1466667 0.1466667 0.5000000), wk = 0.0030395 k( 250) = ( 0.1400000 0.1400000 0.5000000), wk = 0.0030395 k( 251) = ( 0.1333333 0.1333333 0.5000000), wk = 0.0030395 k( 252) = ( 0.1266667 0.1266667 0.5000000), wk = 0.0030395 k( 253) = ( 0.1200000 0.1200000 0.5000000), wk = 0.0030395 k( 254) = ( 0.1133333 0.1133333 0.5000000), wk = 0.0030395 k( 255) = ( 0.1066667 0.1066667 0.5000000), wk = 0.0030395 k( 256) = ( 0.1000000 0.1000000 0.5000000), wk = 0.0030395 k( 257) = ( 0.0933333 0.0933333 0.5000000), wk = 0.0030395 k( 258) = ( 0.0866667 0.0866667 0.5000000), wk = 0.0030395 k( 259) = ( 0.0800000 0.0800000 0.5000000), wk = 0.0030395 k( 260) = ( 0.0733333 0.0733333 0.5000000), wk = 0.0030395 k( 261) = ( 0.0666667 0.0666667 0.5000000), wk = 0.0030395 k( 262) = ( 0.0600000 0.0600000 0.5000000), wk = 0.0030395 k( 263) = ( 0.0533333 0.0533333 0.5000000), wk = 0.0030395 k( 264) = ( 0.0466667 0.0466667 0.5000000), wk = 0.0030395 k( 265) = ( 0.0400000 0.0400000 0.5000000), wk = 0.0030395 k( 266) = ( 0.0333333 0.0333333 0.5000000), wk = 0.0030395 k( 267) = ( 0.0266667 0.0266667 0.5000000), wk = 0.0030395 k( 268) = ( 0.0200000 0.0200000 0.5000000), wk = 0.0030395 k( 269) = ( 0.0133333 0.0133333 0.5000000), wk = 0.0030395 k( 270) = ( 0.0066667 0.0066667 0.5000000), wk = 0.0030395 k( 271) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030395 k( 272) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030395 k( 273) = ( 0.5000000 0.0000000 0.4821429), wk = 0.0030395 k( 274) = ( 0.5000000 0.0000000 0.4642857), wk = 0.0030395 k( 275) = ( 0.5000000 0.0000000 0.4464286), wk = 0.0030395 k( 276) = ( 0.5000000 0.0000000 0.4285714), wk = 0.0030395 k( 277) = ( 0.5000000 0.0000000 0.4107143), wk = 0.0030395 k( 278) = ( 0.5000000 0.0000000 0.3928571), wk = 0.0030395 k( 279) = ( 0.5000000 0.0000000 0.3750000), wk = 0.0030395 k( 280) = ( 0.5000000 0.0000000 0.3571429), wk = 0.0030395 k( 281) = ( 0.5000000 0.0000000 0.3392857), wk = 0.0030395 k( 282) = ( 0.5000000 0.0000000 0.3214286), wk = 0.0030395 k( 283) = ( 0.5000000 0.0000000 0.3035714), wk = 0.0030395 k( 284) = ( 0.5000000 0.0000000 0.2857143), wk = 0.0030395 k( 285) = ( 0.5000000 0.0000000 0.2678571), wk = 0.0030395 k( 286) = ( 0.5000000 0.0000000 0.2500000), wk = 0.0030395 k( 287) = ( 0.5000000 0.0000000 0.2321429), wk = 0.0030395 k( 288) = ( 0.5000000 0.0000000 0.2142857), wk = 0.0030395 k( 289) = ( 0.5000000 0.0000000 0.1964286), wk = 0.0030395 k( 290) = ( 0.5000000 0.0000000 0.1785714), wk = 0.0030395 k( 291) = ( 0.5000000 0.0000000 0.1607143), wk = 0.0030395 k( 292) = ( 0.5000000 0.0000000 0.1428571), wk = 0.0030395 k( 293) = ( 0.5000000 0.0000000 0.1250000), wk = 0.0030395 k( 294) = ( 0.5000000 0.0000000 0.1071429), wk = 0.0030395 k( 295) = ( 0.5000000 0.0000000 0.0892857), wk = 0.0030395 k( 296) = ( 0.5000000 0.0000000 0.0714286), wk = 0.0030395 k( 297) = ( 0.5000000 0.0000000 0.0535714), wk = 0.0030395 k( 298) = ( 0.5000000 0.0000000 0.0357143), wk = 0.0030395 k( 299) = ( 0.5000000 0.0000000 0.0178571), wk = 0.0030395 k( 300) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0030395 k( 301) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0030395 k( 302) = ( 0.3333333 0.3333333 0.0178571), wk = 0.0030395 k( 303) = ( 0.3333333 0.3333333 0.0357143), wk = 0.0030395 k( 304) = ( 0.3333333 0.3333333 0.0535714), wk = 0.0030395 k( 305) = ( 0.3333333 0.3333333 0.0714286), wk = 0.0030395 k( 306) = ( 0.3333333 0.3333333 0.0892857), wk = 0.0030395 k( 307) = ( 0.3333333 0.3333333 0.1071429), wk = 0.0030395 k( 308) = ( 0.3333333 0.3333333 0.1250000), wk = 0.0030395 k( 309) = ( 0.3333333 0.3333333 0.1428571), wk = 0.0030395 k( 310) = ( 0.3333333 0.3333333 0.1607143), wk = 0.0030395 k( 311) = ( 0.3333333 0.3333333 0.1785714), wk = 0.0030395 k( 312) = ( 0.3333333 0.3333333 0.1964286), wk = 0.0030395 k( 313) = ( 0.3333333 0.3333333 0.2142857), wk = 0.0030395 k( 314) = ( 0.3333333 0.3333333 0.2321429), wk = 0.0030395 k( 315) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0030395 k( 316) = ( 0.3333333 0.3333333 0.2678571), wk = 0.0030395 k( 317) = ( 0.3333333 0.3333333 0.2857143), wk = 0.0030395 k( 318) = ( 0.3333333 0.3333333 0.3035714), wk = 0.0030395 k( 319) = ( 0.3333333 0.3333333 0.3214286), wk = 0.0030395 k( 320) = ( 0.3333333 0.3333333 0.3392857), wk = 0.0030395 k( 321) = ( 0.3333333 0.3333333 0.3571429), wk = 0.0030395 k( 322) = ( 0.3333333 0.3333333 0.3750000), wk = 0.0030395 k( 323) = ( 0.3333333 0.3333333 0.3928571), wk = 0.0030395 k( 324) = ( 0.3333333 0.3333333 0.4107143), wk = 0.0030395 k( 325) = ( 0.3333333 0.3333333 0.4285714), wk = 0.0030395 k( 326) = ( 0.3333333 0.3333333 0.4464286), wk = 0.0030395 k( 327) = ( 0.3333333 0.3333333 0.4642857), wk = 0.0030395 k( 328) = ( 0.3333333 0.3333333 0.4821429), wk = 0.0030395 k( 329) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0030395 Dense grid: 95149 G-vectors FFT dimensions: ( 54, 54, 75) Smooth grid: 18113 G-vectors FFT dimensions: ( 32, 32, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 150, 38) NL pseudopotentials 0.11 Mb ( 75, 100) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.02 Mb ( 2973) G-vector shells 0.01 Mb ( 1288) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.35 Mb ( 150, 152) Each subspace H/S matrix 0.35 Mb ( 152, 152) Each matrix 0.12 Mb ( 100, 2, 38) The potential is recalculated from file : ./BiPd.save/charge-density.dat Starting wfc are 52 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.7 secs Computing kpt #: 2 total cpu time spent up to now is 3.1 secs Computing kpt #: 3 total cpu time spent up to now is 3.6 secs Computing kpt #: 4 total cpu time spent up to now is 4.0 secs Computing kpt #: 5 total cpu time spent up to now is 4.5 secs Computing kpt #: 6 total cpu time spent up to now is 4.9 secs Computing kpt #: 7 total cpu time spent up to now is 5.3 secs Computing kpt #: 8 total cpu time spent up to now is 5.8 secs Computing kpt #: 9 total cpu time spent up to now is 6.2 secs Computing kpt #: 10 total cpu time spent up to now is 6.7 secs Computing kpt #: 11 total cpu time spent up to now is 7.1 secs Computing kpt #: 12 total cpu time spent up to now is 7.5 secs Computing kpt #: 13 total cpu time spent up to now is 8.0 secs Computing kpt #: 14 total cpu time spent up to now is 8.4 secs Computing kpt #: 15 total cpu time spent up to now is 8.8 secs Computing kpt #: 16 total cpu time spent up to now is 9.2 secs Computing kpt #: 17 total cpu time spent up to now is 9.6 secs Computing kpt #: 18 total cpu time spent up to now is 10.0 secs Computing kpt #: 19 total cpu time spent up to now is 10.5 secs Computing kpt #: 20 total cpu time spent up to now is 10.9 secs Computing kpt #: 21 total cpu time spent up to now is 11.3 secs Computing kpt #: 22 total cpu time spent up to now is 11.7 secs Computing kpt #: 23 total cpu time spent up to now is 12.1 secs Computing kpt #: 24 total cpu time spent up to now is 12.5 secs Computing kpt #: 25 total cpu time spent up to now is 12.9 secs Computing kpt #: 26 total cpu time spent up to now is 13.3 secs Computing kpt #: 27 total cpu time spent up to now is 13.7 secs Computing kpt #: 28 total cpu time spent up to now is 14.1 secs Computing kpt #: 29 total cpu time spent up to now is 14.5 secs Computing kpt #: 30 total cpu time spent up to now is 14.9 secs Computing kpt #: 31 total cpu time spent up to now is 15.3 secs Computing kpt #: 32 total cpu time spent up to now is 15.8 secs Computing kpt #: 33 total cpu time spent up to now is 16.2 secs Computing kpt #: 34 total cpu time spent up to now is 16.6 secs Computing kpt #: 35 total cpu time spent up to now is 17.0 secs Computing kpt #: 36 total cpu time spent up to now is 17.4 secs Computing kpt #: 37 total cpu time spent up to now is 17.8 secs Computing kpt #: 38 total cpu time spent up to now is 18.2 secs Computing kpt #: 39 total cpu time spent up to now is 18.6 secs Computing kpt #: 40 total cpu time spent up to now is 19.0 secs Computing kpt #: 41 total cpu time spent up to now is 19.4 secs Computing kpt #: 42 total cpu time spent up to now is 19.8 secs Computing kpt #: 43 total cpu time spent up to now is 20.2 secs Computing kpt #: 44 total cpu time spent up to now is 20.6 secs Computing kpt #: 45 total cpu time spent up to now is 21.0 secs Computing kpt #: 46 total cpu time spent up to now is 21.4 secs Computing kpt #: 47 total cpu time spent up to now is 21.8 secs Computing kpt #: 48 total cpu time spent up to now is 22.3 secs Computing kpt #: 49 total cpu time spent up to now is 22.7 secs Computing kpt #: 50 total cpu time spent up to now is 23.1 secs Computing kpt #: 51 total cpu time spent up to now is 23.5 secs Computing kpt #: 52 total cpu time spent up to now is 24.0 secs Computing kpt #: 53 total cpu time spent up to now is 24.4 secs Computing kpt #: 54 total cpu time spent up to now is 24.8 secs Computing kpt #: 55 total cpu time spent up to now is 25.1 secs Computing kpt #: 56 total cpu time spent up to now is 25.5 secs Computing kpt #: 57 total cpu time spent up to now is 25.9 secs Computing kpt #: 58 total cpu time spent up to now is 26.2 secs Computing kpt #: 59 total cpu time spent up to now is 26.5 secs Computing kpt #: 60 total cpu time spent up to now is 26.9 secs Computing kpt #: 61 total cpu time spent up to now is 27.2 secs Computing kpt #: 62 total cpu time spent up to now is 27.5 secs Computing kpt #: 63 total cpu time spent up to now is 27.8 secs Computing kpt #: 64 total cpu time spent up to now is 28.1 secs Computing kpt #: 65 total cpu time spent up to now is 28.5 secs Computing kpt #: 66 total cpu time spent up to now is 28.8 secs Computing kpt #: 67 total cpu time spent up to now is 29.0 secs Computing kpt #: 68 total cpu time spent up to now is 29.3 secs Computing kpt #: 69 total cpu time spent up to now is 29.6 secs Computing kpt #: 70 total cpu time spent up to now is 29.9 secs Computing kpt #: 71 total cpu time spent up to now is 30.2 secs Computing kpt #: 72 total cpu time spent up to now is 30.5 secs Computing kpt #: 73 total cpu time spent up to now is 30.8 secs Computing kpt #: 74 total cpu time spent up to now is 31.1 secs Computing kpt #: 75 total cpu time spent up to now is 31.4 secs Computing kpt #: 76 total cpu time spent up to now is 31.7 secs Computing kpt #: 77 total cpu time spent up to now is 32.0 secs Computing kpt #: 78 total cpu time spent up to now is 32.3 secs Computing kpt #: 79 total cpu time spent up to now is 32.6 secs Computing kpt #: 80 total cpu time spent up to now is 32.9 secs Computing kpt #: 81 total cpu time spent up to now is 33.2 secs Computing kpt #: 82 total cpu time spent up to now is 33.5 secs Computing kpt #: 83 total cpu time spent up to now is 33.8 secs Computing kpt #: 84 total cpu time spent up to now is 34.2 secs Computing kpt #: 85 total cpu time spent up to now is 34.5 secs Computing kpt #: 86 total cpu time spent up to now is 34.8 secs Computing kpt #: 87 total cpu time spent up to now is 35.1 secs Computing kpt #: 88 total cpu time spent up to now is 35.5 secs Computing kpt #: 89 total cpu time spent up to now is 35.8 secs Computing kpt #: 90 total cpu time spent up to now is 36.2 secs Computing kpt #: 91 total cpu time spent up to now is 36.5 secs Computing kpt #: 92 total cpu time spent up to now is 36.9 secs Computing kpt #: 93 total cpu time spent up to now is 37.2 secs Computing kpt #: 94 total cpu time spent up to now is 37.6 secs Computing kpt #: 95 total cpu time spent up to now is 37.9 secs Computing kpt #: 96 total cpu time spent up to now is 38.3 secs Computing kpt #: 97 total cpu time spent up to now is 38.7 secs Computing kpt #: 98 total cpu time spent up to now is 39.2 secs Computing kpt #: 99 total cpu time spent up to now is 39.6 secs Computing kpt #: 100 total cpu time spent up to now is 40.1 secs Computing kpt #: 101 total cpu time spent up to now is 40.6 secs Computing kpt #: 102 total cpu time spent up to now is 41.0 secs Computing kpt #: 103 total cpu time spent up to now is 41.5 secs Computing kpt #: 104 total cpu time spent up to now is 41.9 secs Computing kpt #: 105 total cpu time spent up to now is 42.4 secs Computing kpt #: 106 total cpu time spent up to now is 42.8 secs Computing kpt #: 107 total cpu time spent up to now is 43.2 secs Computing kpt #: 108 total cpu time spent up to now is 43.7 secs Computing kpt #: 109 total cpu time spent up to now is 44.1 secs Computing kpt #: 110 total cpu time spent up to now is 44.6 secs Computing kpt #: 111 total cpu time spent up to now is 45.0 secs Computing kpt #: 112 total cpu time spent up to now is 45.5 secs Computing kpt #: 113 total cpu time spent up to now is 45.9 secs Computing kpt #: 114 total cpu time spent up to now is 46.4 secs Computing kpt #: 115 total cpu time spent up to now is 46.8 secs Computing kpt #: 116 total cpu time spent up to now is 47.3 secs Computing kpt #: 117 total cpu time spent up to now is 47.8 secs Computing kpt #: 118 total cpu time spent up to now is 48.2 secs Computing kpt #: 119 total cpu time spent up to now is 48.6 secs Computing kpt #: 120 total cpu time spent up to now is 49.0 secs Computing kpt #: 121 total cpu time spent up to now is 49.4 secs Computing kpt #: 122 total cpu time spent up to now is 49.8 secs Computing kpt #: 123 total cpu time spent up to now is 50.2 secs Computing kpt #: 124 total cpu time spent up to now is 50.6 secs Computing kpt #: 125 total cpu time spent up to now is 51.0 secs Computing kpt #: 126 total cpu time spent up to now is 51.4 secs Computing kpt #: 127 total cpu time spent up to now is 51.9 secs Computing kpt #: 128 total cpu time spent up to now is 52.3 secs Computing kpt #: 129 total cpu time spent up to now is 52.7 secs Computing kpt #: 130 total cpu time spent up to now is 53.1 secs Computing kpt #: 131 total cpu time spent up to now is 53.5 secs Computing kpt #: 132 total cpu time spent up to now is 53.9 secs Computing kpt #: 133 total cpu time spent up to now is 54.4 secs Computing kpt #: 134 total cpu time spent up to now is 54.8 secs Computing kpt #: 135 total cpu time spent up to now is 55.2 secs Computing kpt #: 136 total cpu time spent up to now is 55.6 secs Computing kpt #: 137 total cpu time spent up to now is 56.1 secs Computing kpt #: 138 total cpu time spent up to now is 56.6 secs Computing kpt #: 139 total cpu time spent up to now is 57.0 secs Computing kpt #: 140 total cpu time spent up to now is 57.4 secs Computing kpt #: 141 total cpu time spent up to now is 57.9 secs Computing kpt #: 142 total cpu time spent up to now is 58.3 secs Computing kpt #: 143 total cpu time spent up to now is 58.8 secs Computing kpt #: 144 total cpu time spent up to now is 59.2 secs Computing kpt #: 145 total cpu time spent up to now is 59.7 secs Computing kpt #: 146 total cpu time spent up to now is 60.2 secs Computing kpt #: 147 total cpu time spent up to now is 60.6 secs Computing kpt #: 148 total cpu time spent up to now is 61.1 secs Computing kpt #: 149 total cpu time spent up to now is 61.6 secs Computing kpt #: 150 total cpu time spent up to now is 62.3 secs Computing kpt #: 151 total cpu time spent up to now is 63.0 secs Computing kpt #: 152 total cpu time spent up to now is 63.8 secs Computing kpt #: 153 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 64.8 secs Computing kpt #: 154 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 65.8 secs Computing kpt #: 155 total cpu time spent up to now is 66.2 secs Computing kpt #: 156 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 67.1 secs Computing kpt #: 157 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 68.1 secs Computing kpt #: 158 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 69.1 secs Computing kpt #: 159 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 70.0 secs Computing kpt #: 160 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 71.0 secs Computing kpt #: 161 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 71.9 secs Computing kpt #: 162 total cpu time spent up to now is 72.5 secs Computing kpt #: 163 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 73.5 secs Computing kpt #: 164 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 74.5 secs Computing kpt #: 165 total cpu time spent up to now is 75.0 secs Computing kpt #: 166 total cpu time spent up to now is 75.8 secs Computing kpt #: 167 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 76.8 secs Computing kpt #: 168 total cpu time spent up to now is 77.2 secs Computing kpt #: 169 total cpu time spent up to now is 77.7 secs Computing kpt #: 170 total cpu time spent up to now is 78.2 secs Computing kpt #: 171 total cpu time spent up to now is 78.6 secs Computing kpt #: 172 total cpu time spent up to now is 79.1 secs Computing kpt #: 173 total cpu time spent up to now is 79.5 secs Computing kpt #: 174 total cpu time spent up to now is 80.0 secs Computing kpt #: 175 total cpu time spent up to now is 80.4 secs Computing kpt #: 176 total cpu time spent up to now is 80.9 secs Computing kpt #: 177 total cpu time spent up to now is 81.3 secs Computing kpt #: 178 total cpu time spent up to now is 81.7 secs Computing kpt #: 179 total cpu time spent up to now is 82.2 secs Computing kpt #: 180 total cpu time spent up to now is 82.6 secs Computing kpt #: 181 total cpu time spent up to now is 83.1 secs Computing kpt #: 182 total cpu time spent up to now is 83.5 secs Computing kpt #: 183 total cpu time spent up to now is 84.0 secs Computing kpt #: 184 total cpu time spent up to now is 84.4 secs Computing kpt #: 185 total cpu time spent up to now is 84.8 secs Computing kpt #: 186 total cpu time spent up to now is 85.2 secs Computing kpt #: 187 total cpu time spent up to now is 85.7 secs Computing kpt #: 188 total cpu time spent up to now is 86.1 secs Computing kpt #: 189 total cpu time spent up to now is 86.6 secs Computing kpt #: 190 total cpu time spent up to now is 87.0 secs Computing kpt #: 191 total cpu time spent up to now is 87.4 secs Computing kpt #: 192 total cpu time spent up to now is 87.9 secs Computing kpt #: 193 total cpu time spent up to now is 88.3 secs Computing kpt #: 194 total cpu time spent up to now is 88.7 secs Computing kpt #: 195 total cpu time spent up to now is 89.1 secs Computing kpt #: 196 total cpu time spent up to now is 89.6 secs Computing kpt #: 197 total cpu time spent up to now is 90.0 secs Computing kpt #: 198 total cpu time spent up to now is 90.4 secs Computing kpt #: 199 total cpu time spent up to now is 90.8 secs Computing kpt #: 200 total cpu time spent up to now is 91.2 secs Computing kpt #: 201 total cpu time spent up to now is 91.6 secs Computing kpt #: 202 total cpu time spent up to now is 92.0 secs Computing kpt #: 203 total cpu time spent up to now is 92.5 secs Computing kpt #: 204 total cpu time spent up to now is 92.9 secs Computing kpt #: 205 total cpu time spent up to now is 93.3 secs Computing kpt #: 206 total cpu time spent up to now is 93.7 secs Computing kpt #: 207 total cpu time spent up to now is 94.1 secs Computing kpt #: 208 total cpu time spent up to now is 94.5 secs Computing kpt #: 209 total cpu time spent up to now is 94.9 secs Computing kpt #: 210 total cpu time spent up to now is 95.3 secs Computing kpt #: 211 total cpu time spent up to now is 95.7 secs Computing kpt #: 212 total cpu time spent up to now is 96.1 secs Computing kpt #: 213 total cpu time spent up to now is 96.5 secs Computing kpt #: 214 total cpu time spent up to now is 96.9 secs Computing kpt #: 215 total cpu time spent up to now is 97.5 secs Computing kpt #: 216 total cpu time spent up to now is 98.0 secs Computing kpt #: 217 total cpu time spent up to now is 98.6 secs Computing kpt #: 218 total cpu time spent up to now is 99.2 secs Computing kpt #: 219 total cpu time spent up to now is 99.8 secs Computing kpt #: 220 total cpu time spent up to now is 100.5 secs Computing kpt #: 221 total cpu time spent up to now is 101.1 secs Computing kpt #: 222 total cpu time spent up to now is 101.7 secs Computing kpt #: 223 total cpu time spent up to now is 102.3 secs Computing kpt #: 224 total cpu time spent up to now is 102.9 secs Computing kpt #: 225 total cpu time spent up to now is 103.6 secs Computing kpt #: 226 total cpu time spent up to now is 104.2 secs Computing kpt #: 227 total cpu time spent up to now is 104.8 secs Computing kpt #: 228 total cpu time spent up to now is 105.3 secs Computing kpt #: 229 total cpu time spent up to now is 105.8 secs Computing kpt #: 230 total cpu time spent up to now is 106.2 secs Computing kpt #: 231 total cpu time spent up to now is 106.6 secs Computing kpt #: 232 total cpu time spent up to now is 107.0 secs Computing kpt #: 233 total cpu time spent up to now is 107.4 secs Computing kpt #: 234 total cpu time spent up to now is 107.8 secs Computing kpt #: 235 total cpu time spent up to now is 108.2 secs Computing kpt #: 236 total cpu time spent up to now is 108.6 secs Computing kpt #: 237 total cpu time spent up to now is 109.0 secs Computing kpt #: 238 total cpu time spent up to now is 109.4 secs Computing kpt #: 239 total cpu time spent up to now is 109.9 secs Computing kpt #: 240 total cpu time spent up to now is 110.3 secs Computing kpt #: 241 total cpu time spent up to now is 110.7 secs Computing kpt #: 242 total cpu time spent up to now is 111.1 secs Computing kpt #: 243 total cpu time spent up to now is 111.5 secs Computing kpt #: 244 total cpu time spent up to now is 111.9 secs Computing kpt #: 245 total cpu time spent up to now is 112.3 secs Computing kpt #: 246 total cpu time spent up to now is 112.7 secs Computing kpt #: 247 total cpu time spent up to now is 113.1 secs Computing kpt #: 248 total cpu time spent up to now is 113.5 secs Computing kpt #: 249 total cpu time spent up to now is 113.9 secs Computing kpt #: 250 total cpu time spent up to now is 114.3 secs Computing kpt #: 251 total cpu time spent up to now is 114.7 secs Computing kpt #: 252 total cpu time spent up to now is 115.2 secs Computing kpt #: 253 total cpu time spent up to now is 115.6 secs Computing kpt #: 254 total cpu time spent up to now is 116.0 secs Computing kpt #: 255 total cpu time spent up to now is 116.4 secs Computing kpt #: 256 total cpu time spent up to now is 116.8 secs Computing kpt #: 257 total cpu time spent up to now is 117.3 secs Computing kpt #: 258 total cpu time spent up to now is 117.7 secs Computing kpt #: 259 total cpu time spent up to now is 118.1 secs Computing kpt #: 260 total cpu time spent up to now is 118.5 secs Computing kpt #: 261 total cpu time spent up to now is 119.0 secs Computing kpt #: 262 total cpu time spent up to now is 119.4 secs Computing kpt #: 263 total cpu time spent up to now is 120.0 secs Computing kpt #: 264 total cpu time spent up to now is 120.5 secs Computing kpt #: 265 total cpu time spent up to now is 121.1 secs Computing kpt #: 266 total cpu time spent up to now is 121.8 secs Computing kpt #: 267 total cpu time spent up to now is 122.5 secs Computing kpt #: 268 total cpu time spent up to now is 123.2 secs Computing kpt #: 269 total cpu time spent up to now is 123.8 secs Computing kpt #: 270 total cpu time spent up to now is 124.4 secs Computing kpt #: 271 total cpu time spent up to now is 125.0 secs Computing kpt #: 272 total cpu time spent up to now is 125.4 secs Computing kpt #: 273 total cpu time spent up to now is 125.8 secs Computing kpt #: 274 total cpu time spent up to now is 126.2 secs Computing kpt #: 275 total cpu time spent up to now is 126.6 secs Computing kpt #: 276 total cpu time spent up to now is 127.0 secs Computing kpt #: 277 total cpu time spent up to now is 127.4 secs Computing kpt #: 278 total cpu time spent up to now is 127.8 secs Computing kpt #: 279 total cpu time spent up to now is 128.1 secs Computing kpt #: 280 total cpu time spent up to now is 128.5 secs Computing kpt #: 281 total cpu time spent up to now is 128.9 secs Computing kpt #: 282 total cpu time spent up to now is 129.3 secs Computing kpt #: 283 total cpu time spent up to now is 129.6 secs Computing kpt #: 284 total cpu time spent up to now is 130.0 secs Computing kpt #: 285 total cpu time spent up to now is 130.4 secs Computing kpt #: 286 total cpu time spent up to now is 130.7 secs Computing kpt #: 287 total cpu time spent up to now is 131.1 secs Computing kpt #: 288 total cpu time spent up to now is 131.5 secs Computing kpt #: 289 total cpu time spent up to now is 131.9 secs Computing kpt #: 290 total cpu time spent up to now is 132.2 secs Computing kpt #: 291 total cpu time spent up to now is 132.6 secs Computing kpt #: 292 total cpu time spent up to now is 133.0 secs Computing kpt #: 293 total cpu time spent up to now is 133.4 secs Computing kpt #: 294 total cpu time spent up to now is 133.9 secs Computing kpt #: 295 total cpu time spent up to now is 134.3 secs Computing kpt #: 296 total cpu time spent up to now is 134.7 secs Computing kpt #: 297 total cpu time spent up to now is 135.1 secs Computing kpt #: 298 total cpu time spent up to now is 135.6 secs Computing kpt #: 299 total cpu time spent up to now is 136.0 secs Computing kpt #: 300 total cpu time spent up to now is 136.5 secs Computing kpt #: 301 total cpu time spent up to now is 136.7 secs Computing kpt #: 302 total cpu time spent up to now is 137.0 secs Computing kpt #: 303 total cpu time spent up to now is 137.3 secs Computing kpt #: 304 total cpu time spent up to now is 137.6 secs Computing kpt #: 305 total cpu time spent up to now is 137.9 secs Computing kpt #: 306 total cpu time spent up to now is 138.2 secs Computing kpt #: 307 total cpu time spent up to now is 138.5 secs Computing kpt #: 308 total cpu time spent up to now is 138.8 secs Computing kpt #: 309 total cpu time spent up to now is 139.1 secs Computing kpt #: 310 total cpu time spent up to now is 139.4 secs Computing kpt #: 311 total cpu time spent up to now is 139.8 secs Computing kpt #: 312 total cpu time spent up to now is 140.1 secs Computing kpt #: 313 total cpu time spent up to now is 140.4 secs Computing kpt #: 314 total cpu time spent up to now is 140.7 secs Computing kpt #: 315 total cpu time spent up to now is 141.0 secs Computing kpt #: 316 total cpu time spent up to now is 141.4 secs Computing kpt #: 317 total cpu time spent up to now is 141.7 secs Computing kpt #: 318 total cpu time spent up to now is 142.1 secs Computing kpt #: 319 total cpu time spent up to now is 142.5 secs Computing kpt #: 320 total cpu time spent up to now is 142.9 secs Computing kpt #: 321 total cpu time spent up to now is 143.3 secs Computing kpt #: 322 total cpu time spent up to now is 143.7 secs Computing kpt #: 323 total cpu time spent up to now is 144.1 secs Computing kpt #: 324 total cpu time spent up to now is 144.5 secs Computing kpt #: 325 total cpu time spent up to now is 145.0 secs Computing kpt #: 326 total cpu time spent up to now is 145.6 secs Computing kpt #: 327 total cpu time spent up to now is 146.1 secs Computing kpt #: 328 total cpu time spent up to now is 146.7 secs Computing kpt #: 329 total cpu time spent up to now is 147.3 secs ethr = 3.33E-11, avg # of iterations = 31.0 total cpu time spent up to now is 147.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2247 PWs) bands (ev): -2.7843 -2.7843 -0.1047 -0.1047 4.1164 4.1164 5.1330 5.1330 5.3484 5.3484 5.6055 5.6055 6.4085 6.4085 6.4852 6.4852 6.8834 6.8834 7.1671 7.1671 7.7831 7.7831 7.9688 7.9688 9.4337 9.4337 9.9270 9.9270 11.6176 11.6176 12.5259 12.5259 12.9590 12.9590 13.3905 13.3905 13.6015 13.6015 k = 0.0116 0.0067-0.0000 ( 2247 PWs) bands (ev): -2.7830 -2.7830 -0.1053 -0.1053 4.1180 4.1180 5.1341 5.1341 5.3494 5.3494 5.6053 5.6053 6.4077 6.4077 6.4846 6.4846 6.8827 6.8827 7.1665 7.1665 7.7829 7.7829 7.9686 7.9686 9.4301 9.4301 9.9261 9.9261 11.5937 11.5937 12.5199 12.5199 12.9638 12.9638 13.3645 13.3645 13.6259 13.6259 k = 0.0233 0.0134-0.0000 ( 2243 PWs) bands (ev): -2.7791 -2.7791 -0.1071 -0.1071 4.1230 4.1230 5.1374 5.1374 5.3524 5.3524 5.6048 5.6048 6.4053 6.4053 6.4827 6.4827 6.8805 6.8805 7.1648 7.1648 7.7826 7.7826 7.9681 7.9681 9.4192 9.4192 9.9236 9.9236 11.5266 11.5266 12.4996 12.4996 12.9743 12.9743 13.3211 13.3211 13.6671 13.6671 k = 0.0349 0.0201-0.0000 ( 2239 PWs) bands (ev): -2.7725 -2.7725 -0.1100 -0.1100 4.1312 4.1312 5.1428 5.1428 5.3573 5.3573 5.6038 5.6038 6.4013 6.4013 6.4796 6.4796 6.8767 6.8767 7.1621 7.1621 7.7820 7.7820 7.9671 7.9671 9.4009 9.4009 9.9193 9.9193 11.4274 11.4274 12.4618 12.4618 12.9783 12.9783 13.2964 13.2964 13.7177 13.7177 k = 0.0465 0.0269-0.0000 ( 2241 PWs) bands (ev): -2.7633 -2.7633 -0.1141 -0.1141 4.1427 4.1427 5.1503 5.1503 5.3643 5.3643 5.6023 5.6023 6.3955 6.3955 6.4754 6.4754 6.8713 6.8713 7.1586 7.1586 7.7812 7.7812 7.9658 7.9658 9.3750 9.3750 9.9132 9.9132 11.3075 11.3075 12.4070 12.4070 12.9629 12.9629 13.3040 13.3040 13.7786 13.7786 k = 0.0581 0.0336-0.0000 ( 2237 PWs) bands (ev): -2.7515 -2.7515 -0.1193 -0.1193 4.1575 4.1575 5.1597 5.1597 5.3734 5.3734 5.6004 5.6004 6.3878 6.3878 6.4703 6.4703 6.8640 6.8640 7.1546 7.1546 7.7802 7.7802 7.9642 7.9642 9.3413 9.3413 9.9052 9.9052 11.1759 11.1759 12.3380 12.3380 12.9293 12.9293 13.3388 13.3388 13.8469 13.8469 k = 0.0698 0.0403-0.0000 ( 2241 PWs) bands (ev): -2.7372 -2.7372 -0.1256 -0.1256 4.1754 4.1754 5.1708 5.1708 5.3846 5.3846 5.5979 5.5979 6.3781 6.3781 6.4644 6.4644 6.8547 6.8547 7.1504 7.1504 7.7789 7.7789 7.9623 7.9623 9.2994 9.2994 9.8951 9.8951 11.0391 11.0391 12.2582 12.2582 12.8867 12.8867 13.3874 13.3874 13.9196 13.9196 k = 0.0814 0.0470-0.0000 ( 2253 PWs) bands (ev): -2.7203 -2.7203 -0.1330 -0.1330 4.1965 4.1965 5.1835 5.1835 5.3981 5.3981 5.5948 5.5948 6.3661 6.3661 6.4579 6.4579 6.8432 6.8432 7.1463 7.1463 7.7773 7.7773 7.9601 7.9601 9.2493 9.2493 9.8826 9.8826 10.9020 10.9020 12.1700 12.1700 12.8417 12.8417 13.4405 13.4405 13.9942 13.9942 k = 0.0930 0.0537-0.0000 ( 2261 PWs) bands (ev): -2.7008 -2.7008 -0.1415 -0.1415 4.2207 4.2207 5.1975 5.1975 5.4140 5.4140 5.5909 5.5909 6.3517 6.3517 6.4511 6.4511 6.8294 6.8294 7.1427 7.1427 7.7754 7.7754 7.9577 7.9577 9.1910 9.1910 9.8675 9.8675 10.7679 10.7679 12.0756 12.0756 12.7978 12.7978 13.4932 13.4932 14.0684 14.0684 k = 0.1047 0.0604-0.0000 ( 2261 PWs) bands (ev): -2.6788 -2.6788 -0.1510 -0.1510 4.2480 4.2480 5.2127 5.2127 5.4325 5.4325 5.5864 5.5864 6.3348 6.3348 6.4442 6.4442 6.8132 6.8132 7.1398 7.1398 7.7735 7.7735 7.9552 7.9552 9.1246 9.1246 9.8494 9.8494 10.6392 10.6392 11.9764 11.9764 12.7562 12.7562 13.5431 13.5431 14.1400 14.1400 k = 0.1163 0.0671-0.0000 ( 2257 PWs) bands (ev): -2.6544 -2.6544 -0.1615 -0.1615 4.2782 4.2782 5.2287 5.2287 5.4536 5.4536 5.5809 5.5809 6.3151 6.3151 6.4376 6.4376 6.7950 6.7950 7.1378 7.1378 7.7714 7.7714 7.9527 7.9527 9.0506 9.0506 9.8275 9.8275 10.5178 10.5178 11.8733 11.8733 12.7174 12.7174 13.5889 13.5889 14.2070 14.2070 k = 0.1279 0.0738-0.0000 ( 2255 PWs) bands (ev): -2.6275 -2.6275 -0.1730 -0.1730 4.3112 4.3112 5.2452 5.2452 5.4774 5.4774 5.5742 5.5742 6.2926 6.2926 6.4313 6.4313 6.7744 6.7744 7.1368 7.1368 7.7690 7.7690 7.9502 7.9502 8.9700 8.9700 9.8012 9.8012 10.4050 10.4050 11.7671 11.7671 12.6816 12.6816 13.6299 13.6299 14.2675 14.2675 k = 0.1395 0.0806-0.0000 ( 2257 PWs) bands (ev): -2.5982 -2.5982 -0.1854 -0.1854 4.3469 4.3469 5.2621 5.2621 5.5039 5.5039 5.5662 5.5662 6.2674 6.2674 6.4255 6.4255 6.7520 6.7520 7.1370 7.1370 7.7662 7.7662 7.9475 7.9475 8.8838 8.8838 9.7695 9.7695 10.3018 10.3018 11.6584 11.6584 12.6483 12.6483 13.6655 13.6655 14.3199 14.3199 k = 0.1512 0.0873-0.0000 ( 2259 PWs) bands (ev): -2.5666 -2.5666 -0.1987 -0.1987 4.3852 4.3852 5.2791 5.2791 5.5332 5.5332 5.5568 5.5568 6.2394 6.2394 6.4204 6.4204 6.7280 6.7280 7.1382 7.1382 7.7631 7.7631 7.9447 7.9447 8.7934 8.7934 9.7312 9.7312 10.2089 10.2089 11.5478 11.5478 12.6171 12.6171 13.6957 13.6957 14.3626 14.3626 k = 0.1628 0.0940-0.0000 ( 2259 PWs) bands (ev): -2.5327 -2.5327 -0.2128 -0.2128 4.4259 4.4259 5.2961 5.2961 5.5449 5.5449 5.5654 5.5654 6.2091 6.2091 6.4163 6.4163 6.7030 6.7030 7.1405 7.1405 7.7597 7.7597 7.9420 7.9420 8.7006 8.7006 9.6855 9.6855 10.1266 10.1266 11.4354 11.4354 12.5874 12.5874 13.7203 13.7203 14.3950 14.3950 k = 0.1744 0.1007-0.0000 ( 2259 PWs) bands (ev): -2.4966 -2.4966 -0.2278 -0.2278 4.4688 4.4688 5.3127 5.3127 5.5309 5.5309 5.5998 5.5998 6.1768 6.1768 6.4133 6.4133 6.6772 6.6772 7.1438 7.1438 7.7559 7.7559 7.9393 7.9393 8.6069 8.6069 9.6318 9.6318 10.0547 10.0547 11.3218 11.3218 12.5585 12.5585 13.7394 13.7394 14.4170 14.4170 k = 0.1860 0.1074-0.0000 ( 2251 PWs) bands (ev): -2.4583 -2.4583 -0.2435 -0.2435 4.5136 4.5136 5.3289 5.3289 5.5140 5.5140 5.6365 5.6365 6.1431 6.1431 6.4115 6.4115 6.6514 6.6514 7.1482 7.1482 7.7517 7.7517 7.9365 7.9365 8.5140 8.5140 9.5706 9.5706 9.9920 9.9920 11.2071 11.2071 12.5296 12.5296 13.7531 13.7531 14.4294 14.4294 k = 0.1977 0.1141-0.0000 ( 2245 PWs) bands (ev): -2.4179 -2.4179 -0.2600 -0.2600 4.5600 4.5600 5.3446 5.3446 5.4937 5.4937 5.6751 5.6751 6.1090 6.1090 6.4112 6.4112 6.6257 6.6257 7.1532 7.1532 7.7469 7.7469 7.9337 7.9337 8.4236 8.4236 9.5029 9.5029 9.9366 9.9366 11.0917 11.0917 12.5000 12.5000 13.7619 13.7619 14.4336 14.4336 k = 0.2093 0.1208-0.0000 ( 2245 PWs) bands (ev): -2.3756 -2.3756 -0.2773 -0.2773 4.6074 4.6074 5.3592 5.3592 5.4696 5.4696 5.7146 5.7146 6.0760 6.0760 6.4125 6.4125 6.6008 6.6008 7.1589 7.1589 7.7412 7.7412 7.9307 7.9307 8.3370 8.3370 9.4302 9.4302 9.8862 9.8862 10.9756 10.9756 12.4688 12.4688 13.7663 13.7663 14.4311 14.4311 k = 0.2209 0.1276-0.0000 ( 2245 PWs) bands (ev): -2.3312 -2.3312 -0.2953 -0.2953 4.6553 4.6553 5.3717 5.3717 5.4424 5.4424 5.7540 5.7540 6.0459 6.0459 6.4154 6.4154 6.5774 6.5774 7.1653 7.1653 7.7345 7.7345 7.9274 7.9274 8.2557 8.2557 9.3539 9.3539 9.8388 9.8388 10.8593 10.8593 12.4353 12.4353 13.7671 13.7671 14.4237 14.4237 k = 0.2326 0.1343-0.0000 ( 2247 PWs) bands (ev): -2.2851 -2.2851 -0.3140 -0.3140 4.7028 4.7028 5.3757 5.3757 5.4186 5.4186 5.7911 5.7911 6.0217 6.0217 6.4200 6.4200 6.5562 6.5562 7.1721 7.1721 7.7264 7.7264 7.9236 7.9236 8.1809 8.1809 9.2753 9.2753 9.7926 9.7926 10.7427 10.7427 12.3990 12.3990 13.7650 13.7650 14.4132 14.4132 k = 0.2442 0.1410-0.0000 ( 2243 PWs) bands (ev): -2.2373 -2.2373 -0.3334 -0.3334 4.7486 4.7486 5.3531 5.3531 5.4165 5.4165 5.8216 5.8216 6.0081 6.0081 6.4258 6.4258 6.5383 6.5383 7.1794 7.1794 7.7167 7.7167 7.9189 7.9189 8.1141 8.1141 9.1952 9.1952 9.7463 9.7463 10.6263 10.6263 12.3595 12.3595 13.7611 13.7611 14.4009 14.4009 k = 0.2558 0.1477-0.0000 ( 2255 PWs) bands (ev): -2.1878 -2.1878 -0.3535 -0.3535 4.7905 4.7905 5.3148 5.3148 5.4269 5.4269 5.8399 5.8399 6.0104 6.0104 6.4320 6.4320 6.5255 6.5255 7.1869 7.1869 7.7046 7.7046 7.9123 7.9123 8.0570 8.0570 9.1145 9.1145 9.6988 9.6988 10.5101 10.5101 12.3166 12.3166 13.7562 13.7562 14.3880 14.3880 k = 0.2674 0.1544-0.0000 ( 2261 PWs) bands (ev): -2.1368 -2.1368 -0.3742 -0.3742 4.8251 4.8251 5.2743 5.2743 5.4400 5.4400 5.8440 5.8440 6.0302 6.0302 6.4379 6.4379 6.5198 6.5198 7.1948 7.1948 7.6895 7.6895 7.9024 7.9024 8.0117 8.0117 9.0337 9.0337 9.6494 9.6494 10.3943 10.3943 12.2703 12.2703 13.7512 13.7512 14.3754 14.3754 k = 0.2791 0.1611-0.0000 ( 2269 PWs) bands (ev): -2.0845 -2.0845 -0.3957 -0.3957 4.8469 4.8469 5.2388 5.2388 5.4544 5.4544 5.8391 5.8391 6.0610 6.0610 6.4432 6.4432 6.5231 6.5231 7.2029 7.2029 7.6710 7.6710 7.8877 7.8877 7.9802 7.9802 8.9533 8.9533 9.5975 9.5975 10.2793 10.2793 12.2209 12.2209 13.7468 13.7468 14.3639 14.3639 k = 0.2907 0.1678-0.0000 ( 2263 PWs) bands (ev): -2.0309 -2.0309 -0.4178 -0.4178 4.8490 4.8490 5.2160 5.2160 5.4701 5.4701 5.8308 5.8308 6.0952 6.0952 6.4498 6.4498 6.5354 6.5354 7.2112 7.2112 7.6491 7.6491 7.8694 7.8694 7.9614 7.9614 8.8736 8.8736 9.5424 9.5424 10.1651 10.1651 12.1691 12.1691 13.7435 13.7435 14.3538 14.3538 k = 0.3023 0.1745-0.0000 ( 2272 PWs) bands (ev): -1.9762 -1.9762 -0.4407 -0.4407 4.8270 4.8270 5.2102 5.2102 5.4876 5.4876 5.8221 5.8221 6.1272 6.1272 6.4615 6.4615 6.5551 6.5551 7.2194 7.2194 7.6242 7.6242 7.8509 7.8509 7.9508 7.9508 8.7952 8.7952 9.4839 9.4839 10.0519 10.0519 12.1154 12.1154 13.7416 13.7416 14.3456 14.3456 k = 0.3140 0.1813-0.0000 ( 2268 PWs) bands (ev): -1.9206 -1.9206 -0.4644 -0.4644 4.7837 4.7837 5.2191 5.2191 5.5075 5.5075 5.8143 5.8143 6.1538 6.1538 6.4812 6.4812 6.5813 6.5813 7.2277 7.2277 7.5975 7.5975 7.8347 7.8347 7.9447 7.9447 8.7185 8.7185 9.4217 9.4217 9.9401 9.9401 12.0606 12.0606 13.7414 13.7414 14.3395 14.3395 k = 0.3256 0.1880-0.0000 ( 2270 PWs) bands (ev): -1.8643 -1.8643 -0.4888 -0.4888 4.7258 4.7258 5.2357 5.2357 5.5301 5.5301 5.8079 5.8079 6.1736 6.1736 6.5095 6.5095 6.6139 6.6139 7.2361 7.2361 7.5701 7.5701 7.8215 7.8215 7.9409 7.9409 8.6438 8.6438 9.3556 9.3556 9.8297 9.8297 12.0058 12.0058 13.7428 13.7428 14.3357 14.3357 k = 0.3372 0.1947-0.0000 ( 2272 PWs) bands (ev): -1.8073 -1.8073 -0.5141 -0.5141 4.6597 4.6597 5.2544 5.2544 5.5554 5.5554 5.8033 5.8033 6.1878 6.1878 6.5445 6.5445 6.6534 6.6534 7.2444 7.2444 7.5429 7.5429 7.8108 7.8108 7.9383 7.9383 8.5717 8.5717 9.2855 9.2855 9.7212 9.7212 11.9516 11.9516 13.7456 13.7456 14.3343 14.3343 k = 0.3488 0.2014-0.0000 ( 2268 PWs) bands (ev): -1.7500 -1.7500 -0.5403 -0.5403 4.5898 4.5898 5.2716 5.2716 5.5826 5.5826 5.8004 5.8004 6.1986 6.1986 6.5829 6.5829 6.7008 6.7008 7.2526 7.2526 7.5165 7.5165 7.8022 7.8022 7.9366 7.9366 8.5028 8.5028 9.2115 9.2115 9.6147 9.6147 11.8990 11.8990 13.7498 13.7498 14.3352 14.3352 k = 0.3605 0.2081-0.0000 ( 2274 PWs) bands (ev): -1.6925 -1.6925 -0.5674 -0.5674 4.5187 4.5187 5.2859 5.2859 5.6103 5.6103 5.7997 5.7997 6.2086 6.2086 6.6217 6.6217 6.7564 6.7564 7.2607 7.2607 7.4913 7.4913 7.7951 7.7951 7.9355 7.9355 8.4375 8.4375 9.1336 9.1336 9.5105 9.5105 11.8486 11.8486 13.7550 13.7550 14.3387 14.3387 k = 0.3721 0.2148-0.0000 ( 2268 PWs) bands (ev): -1.6351 -1.6351 -0.5955 -0.5955 4.4487 4.4487 5.2971 5.2971 5.6365 5.6365 5.8012 5.8012 6.2200 6.2200 6.6593 6.6593 6.8192 6.8192 7.2691 7.2691 7.4673 7.4673 7.7892 7.7892 7.9348 7.9348 8.3766 8.3766 9.0522 9.0522 9.4091 9.4091 11.8010 11.8010 13.7611 13.7611 14.3446 14.3446 k = 0.3837 0.2215-0.0000 ( 2276 PWs) bands (ev): -1.5779 -1.5779 -0.6246 -0.6246 4.3810 4.3810 5.3054 5.3054 5.6592 5.6592 5.8049 5.8049 6.2344 6.2344 6.6951 6.6951 6.8875 6.8875 7.2775 7.2775 7.4447 7.4447 7.7841 7.7841 7.9344 7.9344 8.3206 8.3206 8.9676 8.9676 9.3108 9.3108 11.7568 11.7568 13.7677 13.7677 14.3529 14.3529 k = 0.3953 0.2283-0.0000 ( 2278 PWs) bands (ev): -1.5213 -1.5213 -0.6548 -0.6548 4.3168 4.3168 5.3113 5.3113 5.6773 5.6773 5.8107 5.8107 6.2527 6.2527 6.7291 6.7291 6.9591 6.9591 7.2864 7.2864 7.4238 7.4238 7.7799 7.7799 7.9344 7.9344 8.2700 8.2700 8.8803 8.8803 9.2164 9.2164 11.7162 11.7162 13.7746 13.7746 14.3636 14.3636 k = 0.4070 0.2350-0.0000 ( 2274 PWs) bands (ev): -1.4654 -1.4654 -0.6860 -0.6860 4.2571 4.2571 5.3154 5.3154 5.6906 5.6906 5.8178 5.8178 6.2751 6.2751 6.7610 6.7610 7.0314 7.0314 7.2959 7.2959 7.4059 7.4059 7.7763 7.7763 7.9346 7.9346 8.2253 8.2253 8.7913 8.7913 9.1262 9.1262 11.6797 11.6797 13.7815 13.7815 14.3767 14.3767 k = 0.4186 0.2417-0.0000 ( 2276 PWs) bands (ev): -1.4107 -1.4107 -0.7182 -0.7182 4.2027 4.2027 5.3182 5.3182 5.6997 5.6997 5.8249 5.8249 6.3012 6.3012 6.7904 6.7904 7.1002 7.1002 7.3049 7.3049 7.3950 7.3950 7.7734 7.7734 7.9349 7.9349 8.1864 8.1864 8.7015 8.7015 9.0410 9.0410 11.6473 11.6473 13.7882 13.7882 14.3921 14.3921 k = 0.4302 0.2484-0.0000 ( 2282 PWs) bands (ev): -1.3575 -1.3575 -0.7512 -0.7512 4.1542 4.1542 5.3199 5.3199 5.7057 5.7057 5.8313 5.8313 6.3298 6.3298 6.8169 6.8169 7.1587 7.1587 7.3082 7.3082 7.4024 7.4024 7.7710 7.7710 7.9354 7.9354 8.1525 8.1525 8.6128 8.6128 8.9617 8.9617 11.6191 11.6191 13.7945 13.7945 14.4095 14.4095 k = 0.4419 0.2551-0.0000 ( 2282 PWs) bands (ev): -1.3063 -1.3063 -0.7849 -0.7849 4.1122 4.1122 5.3210 5.3210 5.7097 5.7097 5.8364 5.8364 6.3592 6.3592 6.8400 6.8400 7.1999 7.1999 7.3015 7.3015 7.4392 7.4392 7.7693 7.7693 7.9358 7.9358 8.1217 8.1217 8.5277 8.5277 8.8896 8.8896 11.5953 11.5953 13.8002 13.8002 14.4288 14.4288 k = 0.4535 0.2618-0.0000 ( 2278 PWs) bands (ev): -1.2580 -1.2580 -0.8186 -0.8186 4.0772 4.0772 5.3215 5.3215 5.7122 5.7122 5.8402 5.8402 6.3874 6.3874 6.8595 6.8595 7.2226 7.2226 7.2903 7.2903 7.5010 7.5010 7.7682 7.7682 7.9360 7.9360 8.0903 8.0903 8.4505 8.4505 8.8259 8.8259 11.5759 11.5759 13.8051 13.8051 14.4495 14.4495 k = 0.4651 0.2685-0.0000 ( 2282 PWs) bands (ev): -1.2137 -1.2137 -0.8512 -0.8512 4.0496 4.0496 5.3218 5.3218 5.7138 5.7138 5.8428 5.8428 6.4125 6.4125 6.8748 6.8748 7.2306 7.2306 7.2815 7.2815 7.5767 7.5767 7.7676 7.7676 7.9356 7.9356 8.0529 8.0529 8.3868 8.3868 8.7726 8.7726 11.5607 11.5607 13.8091 13.8091 14.4707 14.4707 k = 0.4767 0.2752-0.0000 ( 2278 PWs) bands (ev): -1.1759 -1.1759 -0.8806 -0.8806 4.0296 4.0296 5.3219 5.3219 5.7148 5.7148 5.8445 5.8445 6.4322 6.4322 6.8860 6.8860 7.2295 7.2295 7.2780 7.2780 7.6574 7.6574 7.7677 7.7677 7.9335 7.9335 8.0055 8.0055 8.3421 8.3421 8.7319 8.7319 11.5500 11.5500 13.8121 13.8121 14.4906 14.4906 k = 0.4884 0.2820-0.0000 ( 2278 PWs) bands (ev): -1.1487 -1.1487 -0.9027 -0.9027 4.0176 4.0176 5.3220 5.3220 5.7153 5.7153 5.8454 5.8454 6.4449 6.4449 6.8927 6.8927 7.2256 7.2256 7.2774 7.2774 7.7320 7.7320 7.7709 7.7709 7.9197 7.9197 7.9604 7.9604 8.3173 8.3173 8.7061 8.7061 11.5435 11.5435 13.8139 13.8139 14.5059 14.5059 k = 0.5000 0.2887-0.0000 ( 2278 PWs) bands (ev): -1.1385 -1.1385 -0.9112 -0.9112 4.0135 4.0135 5.3220 5.3220 5.7155 5.7155 5.8457 5.8457 6.4493 6.4493 6.8949 6.8949 7.2238 7.2238 7.2774 7.2774 7.7578 7.7578 7.7902 7.7902 7.8918 7.8918 7.9493 7.9493 8.3096 8.3096 8.6973 8.6973 11.5414 11.5414 13.8145 13.8145 14.5119 14.5119 k = 0.5000 0.2887-0.0000 ( 2278 PWs) bands (ev): -1.1385 -1.1385 -0.9112 -0.9112 4.0135 4.0135 5.3220 5.3220 5.7155 5.7155 5.8457 5.8457 6.4493 6.4493 6.8949 6.8949 7.2238 7.2238 7.2774 7.2774 7.7578 7.7578 7.7902 7.7902 7.8918 7.8918 7.9493 7.9493 8.3096 8.3096 8.6973 8.6973 11.5414 11.5414 13.8145 13.8145 14.5119 14.5119 k = 0.4933 0.3002-0.0000 ( 2278 PWs) bands (ev): -1.1380 -1.1380 -0.9108 -0.9108 4.0142 4.0142 5.3202 5.3202 5.7147 5.7147 5.8459 5.8459 6.4475 6.4475 6.8952 6.8952 7.2236 7.2236 7.2744 7.2744 7.7577 7.7577 7.7953 7.7953 7.8928 7.8928 7.9493 7.9493 8.2918 8.2918 8.7192 8.7192 11.5382 11.5382 13.7745 13.7745 14.5041 14.5041 k = 0.4867 0.3118-0.0000 ( 2278 PWs) bands (ev): -1.1368 -1.1368 -0.9096 -0.9096 4.0162 4.0162 5.3148 5.3148 5.7123 5.7123 5.8466 5.8466 6.4422 6.4422 6.8958 6.8958 7.2226 7.2226 7.2661 7.2661 7.7576 7.7576 7.8087 7.8087 7.8967 7.8967 7.9492 7.9492 8.2486 8.2486 8.7750 8.7750 11.5287 11.5287 13.6695 13.6695 14.5037 14.5037 k = 0.4800 0.3233-0.0000 ( 2278 PWs) bands (ev): -1.1347 -1.1347 -0.9075 -0.9075 4.0195 4.0195 5.3061 5.3061 5.7080 5.7080 5.8480 5.8480 6.4333 6.4333 6.8964 6.8964 7.2181 7.2181 7.2572 7.2572 7.7575 7.7575 7.8251 7.8251 7.9053 7.9053 7.9498 7.9498 8.1970 8.1970 8.8489 8.8489 11.5126 11.5126 13.5262 13.5262 14.5232 14.5232 k = 0.4733 0.3349-0.0000 ( 2272 PWs) bands (ev): -1.1317 -1.1317 -0.9047 -0.9047 4.0241 4.0241 5.2943 5.2943 5.7015 5.7015 5.8506 5.8506 6.4208 6.4208 6.8963 6.8963 7.2036 7.2036 7.2556 7.2556 7.7576 7.7576 7.8372 7.8372 7.9187 7.9187 7.9543 7.9543 8.1496 8.1496 8.9314 8.9314 11.4900 11.4900 13.3634 13.3634 14.5601 14.5601 k = 0.4667 0.3464-0.0000 ( 2272 PWs) bands (ev): -1.1279 -1.1279 -0.9012 -0.9012 4.0299 4.0299 5.2795 5.2795 5.6921 5.6921 5.8545 5.8545 6.4050 6.4050 6.8950 6.8950 7.1785 7.1785 7.2638 7.2638 7.7578 7.7578 7.8414 7.8414 7.9265 7.9265 7.9690 7.9690 8.1179 8.1179 9.0172 9.0172 11.4604 11.4604 13.1912 13.1912 14.6113 14.6113 k = 0.4600 0.3580-0.0000 ( 2268 PWs) bands (ev): -1.1233 -1.1233 -0.8970 -0.8970 4.0370 4.0370 5.2620 5.2620 5.6795 5.6795 5.8601 5.8601 6.3860 6.3860 6.8922 6.8922 7.1467 7.1467 7.2788 7.2788 7.7580 7.7580 7.8393 7.8393 7.9259 7.9259 7.9818 7.9818 8.1171 8.1171 9.1034 9.1034 11.4238 11.4238 13.0151 13.0151 14.6726 14.6726 k = 0.4533 0.3695-0.0000 ( 2266 PWs) bands (ev): -1.1179 -1.1179 -0.8923 -0.8923 4.0451 4.0451 5.2423 5.2423 5.6632 5.6632 5.8674 5.8674 6.3645 6.3645 6.8875 6.8875 7.1106 7.1106 7.2989 7.2989 7.7584 7.7584 7.8336 7.8336 7.9224 7.9224 7.9805 7.9805 8.1519 8.1519 9.1885 9.1885 11.3797 11.3797 12.8379 12.8379 14.7197 14.7197 k = 0.4467 0.3811-0.0000 ( 2262 PWs) bands (ev): -1.1117 -1.1117 -0.8871 -0.8871 4.0543 4.0543 5.2206 5.2206 5.6430 5.6430 5.8766 5.8766 6.3411 6.3411 6.8804 6.8804 7.0728 7.0728 7.3223 7.3223 7.7587 7.7587 7.8276 7.8276 7.9188 7.9188 7.9739 7.9739 8.2079 8.2079 9.2713 9.2713 11.3281 11.3281 12.6613 12.6613 14.6493 14.6493 k = 0.4400 0.3926-0.0000 ( 2264 PWs) bands (ev): -1.1047 -1.1047 -0.8816 -0.8816 4.0644 4.0644 5.1972 5.1972 5.6187 5.6187 5.8875 5.8875 6.3167 6.3167 6.8698 6.8698 7.0361 7.0361 7.3467 7.3467 7.7590 7.7590 7.8252 7.8252 7.9161 7.9161 7.9678 7.9678 8.2744 8.2744 9.3510 9.3510 11.2689 11.2689 12.4865 12.4865 14.5278 14.5278 k = 0.4333 0.4041-0.0000 ( 2264 PWs) bands (ev): -1.0970 -1.0970 -0.8759 -0.8759 4.0753 4.0753 5.1724 5.1724 5.5906 5.5906 5.8999 5.8999 6.2923 6.2923 6.8538 6.8538 7.0040 7.0040 7.3701 7.3701 7.7593 7.7593 7.8298 7.8298 7.9147 7.9147 7.9631 7.9631 8.3473 8.3473 9.4271 9.4271 11.2020 11.2020 12.3141 12.3141 14.4069 14.4069 k = 0.4267 0.4157-0.0000 ( 2258 PWs) bands (ev): -1.0884 -1.0884 -0.8702 -0.8702 4.0869 4.0869 5.1464 5.1464 5.5589 5.5589 5.9137 5.9137 6.2686 6.2686 6.8307 6.8307 6.9799 6.9799 7.3905 7.3905 7.7597 7.7597 7.8436 7.8436 7.9144 7.9144 7.9596 7.9596 8.4248 8.4248 9.4990 9.4990 11.1279 11.1279 12.1446 12.1446 14.2930 14.2930 k = 0.4200 0.4272-0.0000 ( 2260 PWs) bands (ev): -1.0791 -1.0791 -0.8646 -0.8646 4.0989 4.0989 5.1192 5.1192 5.5243 5.5243 5.9286 5.9286 6.2463 6.2463 6.8008 6.8008 6.9645 6.9645 7.4061 7.4061 7.7602 7.7602 7.8672 7.8672 7.9150 7.9150 7.9569 7.9569 8.5056 8.5056 9.5665 9.5665 11.0470 11.0470 11.9783 11.9783 14.1880 14.1880 k = 0.4133 0.4388-0.0000 ( 2256 PWs) bands (ev): -1.0691 -1.0691 -0.8593 -0.8593 4.1113 4.1113 5.0911 5.0911 5.4878 5.4878 5.9443 5.9443 6.2259 6.2259 6.7669 6.7669 6.9562 6.9562 7.4167 7.4167 7.7608 7.7608 7.8989 7.8989 7.9174 7.9174 7.9556 7.9556 8.5892 8.5892 9.6293 9.6293 10.9602 10.9602 11.8155 11.8155 14.0927 14.0927 k = 0.4067 0.4503-0.0000 ( 2264 PWs) bands (ev): -1.0585 -1.0585 -0.8546 -0.8546 4.1236 4.1236 5.0622 5.0622 5.4503 5.4503 5.9606 5.9606 6.2077 6.2077 6.7316 6.7316 6.9525 6.9525 7.4225 7.4225 7.7614 7.7614 7.9157 7.9157 7.9364 7.9364 7.9621 7.9621 8.6749 8.6749 9.6872 9.6872 10.8688 10.8688 11.6561 11.6561 14.0073 14.0073 k = 0.4000 0.4619-0.0000 ( 2264 PWs) bands (ev): -1.0471 -1.0471 -0.8505 -0.8505 4.1358 4.1358 5.0325 5.0325 5.4133 5.4133 5.9770 5.9770 6.1917 6.1917 6.6973 6.6973 6.9519 6.9519 7.4244 7.4244 7.7620 7.7620 7.9187 7.9187 7.9445 7.9445 8.0012 8.0012 8.7624 8.7624 9.7397 9.7397 10.7744 10.7744 11.5006 11.5006 13.9316 13.9316 k = 0.3933 0.4734-0.0000 ( 2262 PWs) bands (ev): -1.0351 -1.0351 -0.8474 -0.8474 4.1475 4.1475 5.0023 5.0023 5.3779 5.3779 5.9933 5.9933 6.1780 6.1780 6.6652 6.6652 6.9534 6.9534 7.4233 7.4233 7.7627 7.7627 7.9214 7.9214 7.9444 7.9444 8.0547 8.0547 8.8510 8.8510 9.7862 9.7862 10.6792 10.6792 11.3489 11.3489 13.8654 13.8654 k = 0.3867 0.4850-0.0000 ( 2262 PWs) bands (ev): -1.0224 -1.0224 -0.8455 -0.8455 4.1583 4.1583 4.9722 4.9722 5.3452 5.3452 6.0092 6.0092 6.1663 6.1663 6.6361 6.6361 6.9561 6.9561 7.4202 7.4202 7.7634 7.7634 7.9242 7.9242 7.9435 7.9435 8.1125 8.1125 8.9403 8.9403 9.8258 9.8258 10.5860 10.5860 11.2015 11.2015 13.8083 13.8083 k = 0.3800 0.4965-0.0000 ( 2262 PWs) bands (ev): -1.0091 -1.0091 -0.8449 -0.8449 4.1680 4.1680 4.9427 4.9427 5.3161 5.3161 6.0240 6.0240 6.1565 6.1565 6.6105 6.6105 6.9598 6.9598 7.4159 7.4159 7.7640 7.7640 7.9270 7.9270 7.9428 7.9428 8.1719 8.1719 9.0293 9.0293 9.8568 9.8568 10.4986 10.4986 11.0590 11.0590 13.7598 13.7598 k = 0.3733 0.5081-0.0000 ( 2262 PWs) bands (ev): -0.9953 -0.9953 -0.8460 -0.8460 4.1763 4.1763 4.9148 4.9148 5.2911 5.2911 6.0376 6.0376 6.1485 6.1485 6.5887 6.5887 6.9638 6.9638 7.4108 7.4108 7.7646 7.7646 7.9295 7.9295 7.9427 7.9427 8.2310 8.2310 9.1172 9.1172 9.8769 9.8769 10.4217 10.4217 10.9223 10.9223 13.7193 13.7193 k = 0.3667 0.5196-0.0000 ( 2264 PWs) bands (ev): -0.9808 -0.9808 -0.8490 -0.8490 4.1828 4.1828 4.8893 4.8893 5.2703 5.2703 6.0494 6.0494 6.1421 6.1421 6.5708 6.5708 6.9680 6.9680 7.4056 7.4056 7.7652 7.7652 7.9312 7.9312 7.9436 7.9436 8.2876 8.2876 9.2022 9.2022 9.8832 9.8832 10.3608 10.3608 10.7928 10.7928 13.6862 13.6862 k = 0.3600 0.5312-0.0000 ( 2268 PWs) bands (ev): -0.9659 -0.9659 -0.8541 -0.8541 4.1874 4.1874 4.8673 4.8673 5.2538 5.2538 6.0591 6.0591 6.1373 6.1373 6.5568 6.5568 6.9721 6.9721 7.4007 7.4007 7.7656 7.7656 7.9321 7.9321 7.9455 7.9455 8.3397 8.3397 9.2820 9.2820 9.8748 9.8748 10.3197 10.3197 10.6732 10.6732 13.6602 13.6602 k = 0.3533 0.5427-0.0000 ( 2266 PWs) bands (ev): -0.9505 -0.9505 -0.8615 -0.8615 4.1902 4.1902 4.8496 4.8496 5.2414 5.2414 6.0663 6.0663 6.1340 6.1340 6.5465 6.5465 6.9757 6.9757 7.3964 7.3964 7.7661 7.7661 7.9324 7.9324 7.9480 7.9480 8.3846 8.3846 9.3525 9.3525 9.8560 9.8560 10.2974 10.2974 10.5677 10.5677 13.6406 13.6406 k = 0.3467 0.5543-0.0000 ( 2266 PWs) bands (ev): -0.9347 -0.9347 -0.8713 -0.8713 4.1915 4.1915 4.8368 4.8368 5.2328 5.2328 6.0711 6.0711 6.1322 6.1322 6.5398 6.5398 6.9785 6.9785 7.3931 7.3931 7.7664 7.7664 7.9325 7.9325 7.9505 7.9505 8.4198 8.4198 9.4083 9.4083 9.8358 9.8358 10.2867 10.2867 10.4838 10.4838 13.6271 13.6271 k = 0.3400 0.5658-0.0000 ( 2274 PWs) bands (ev): -0.9189 -0.9189 -0.8834 -0.8834 4.1917 4.1917 4.8293 4.8293 5.2279 5.2279 6.0736 6.0736 6.1314 6.1314 6.5361 6.5361 6.9804 6.9804 7.3910 7.3910 7.7666 7.7666 7.9325 7.9325 7.9523 7.9523 8.4424 8.4424 9.4430 9.4430 9.8231 9.8231 10.2779 10.2779 10.4325 10.4325 13.6192 13.6192 k = 0.3333 0.5774-0.0000 ( 2274 PWs) bands (ev): -0.9076 -0.9076 -0.8934 -0.8934 4.1916 4.1916 4.8268 4.8268 5.2263 5.2263 6.0743 6.0743 6.1313 6.1313 6.5350 6.5350 6.9810 6.9810 7.3903 7.3903 7.7666 7.7666 7.9325 7.9325 7.9531 7.9531 8.4503 8.4503 9.4541 9.4541 9.8198 9.8198 10.2716 10.2716 10.4176 10.4176 13.6166 13.6166 k = 0.3333 0.5774-0.0000 ( 2274 PWs) bands (ev): -0.9076 -0.9076 -0.8934 -0.8934 4.1916 4.1916 4.8268 4.8268 5.2263 5.2263 6.0743 6.0743 6.1313 6.1313 6.5350 6.5350 6.9810 6.9810 7.3903 7.3903 7.7666 7.7666 7.9325 7.9325 7.9531 7.9531 8.4503 8.4503 9.4541 9.4541 9.8198 9.8198 10.2716 10.2716 10.4176 10.4176 13.6166 13.6166 k = 0.3267 0.5658-0.0000 ( 2274 PWs) bands (ev): -0.9205 -0.9205 -0.8818 -0.8818 4.1920 4.1920 4.8291 4.8291 5.2278 5.2278 6.0737 6.0737 6.1312 6.1312 6.5359 6.5359 6.9803 6.9803 7.3910 7.3910 7.7666 7.7666 7.9324 7.9324 7.9521 7.9521 8.4423 8.4423 9.4446 9.4446 9.8216 9.8216 10.2835 10.2835 10.4273 10.4273 13.6191 13.6191 k = 0.3200 0.5543-0.0000 ( 2270 PWs) bands (ev): -0.9416 -0.9416 -0.8647 -0.8647 4.1938 4.1938 4.8358 4.8358 5.2321 5.2321 6.0726 6.0726 6.1309 6.1309 6.5382 6.5382 6.9783 6.9783 7.3930 7.3930 7.7664 7.7664 7.9322 7.9322 7.9491 7.9491 8.4192 8.4192 9.4193 9.4193 9.8276 9.8276 10.3230 10.3230 10.4496 10.4496 13.6264 13.6264 k = 0.3133 0.5427-0.0000 ( 2266 PWs) bands (ev): -0.9663 -0.9663 -0.8469 -0.8469 4.1979 4.1979 4.8462 4.8462 5.2389 5.2389 6.0711 6.0711 6.1298 6.1298 6.5413 6.5413 6.9749 6.9749 7.3961 7.3961 7.7661 7.7661 7.9306 7.9306 7.9441 7.9441 8.3831 8.3831 9.3824 9.3824 9.8425 9.8425 10.3863 10.3863 10.4787 10.4787 13.6384 13.6384 k = 0.3067 0.5312-0.0000 ( 2268 PWs) bands (ev): -0.9944 -0.9944 -0.8285 -0.8285 4.2050 4.2050 4.8597 4.8597 5.2480 5.2480 6.0694 6.0694 6.1278 6.1278 6.5446 6.5446 6.9704 6.9704 7.3995 7.3995 7.7656 7.7656 7.9242 7.9242 7.9398 7.9398 8.3376 8.3376 9.3383 9.3383 9.8699 9.8699 10.4657 10.4657 10.5129 10.5129 13.6549 13.6549 k = 0.3000 0.5196-0.0000 ( 2264 PWs) bands (ev): -1.0256 -1.0256 -0.8098 -0.8098 4.2158 4.2158 4.8760 4.8760 5.2592 5.2592 6.0676 6.0676 6.1250 6.1250 6.5477 6.5477 6.9649 6.9649 7.4026 7.4026 7.7649 7.7649 7.9099 7.9099 7.9383 7.9383 8.2868 8.2868 9.2921 9.2921 9.9101 9.9101 10.5418 10.5418 10.5646 10.5646 13.6758 13.6758 k = 0.2933 0.5081-0.0000 ( 2258 PWs) bands (ev): -1.0599 -1.0599 -0.7907 -0.7907 4.2307 4.2307 4.8943 4.8943 5.2722 5.2722 6.0653 6.0653 6.1214 6.1214 6.5502 6.5502 6.9587 6.9587 7.4044 7.4044 7.7640 7.7640 7.8890 7.8890 7.9377 7.9377 8.2351 8.2351 9.2485 9.2485 9.9606 9.9606 10.5852 10.5852 10.6591 10.6591 13.7011 13.7011 k = 0.2867 0.4965-0.0000 ( 2260 PWs) bands (ev): -1.0973 -1.0973 -0.7714 -0.7714 4.2501 4.2501 4.9142 4.9142 5.2869 5.2869 6.0618 6.0618 6.1175 6.1175 6.5516 6.5516 6.9521 6.9521 7.4033 7.4033 7.7624 7.7624 7.8622 7.8622 7.9365 7.9365 8.1866 8.1866 9.2108 9.2108 10.0189 10.0189 10.6277 10.6277 10.7619 10.7619 13.7307 13.7307 k = 0.2800 0.4850-0.0000 ( 2264 PWs) bands (ev): -1.1374 -1.1374 -0.7518 -0.7518 4.2742 4.2742 4.9351 4.9351 5.3029 5.3029 6.0560 6.0560 6.1144 6.1144 6.5516 6.5516 6.9454 6.9454 7.3979 7.3979 7.7594 7.7594 7.8312 7.8312 7.9341 7.9341 8.1455 8.1455 9.1812 9.1812 10.0827 10.0827 10.6725 10.6725 10.8684 10.8684 13.7647 13.7647 k = 0.2733 0.4734-0.0000 ( 2262 PWs) bands (ev): -1.1803 -1.1803 -0.7319 -0.7319 4.3030 4.3030 4.9567 4.9567 5.3203 5.3203 6.0465 6.0465 6.1130 6.1130 6.5500 6.5500 6.9389 6.9389 7.3866 7.3866 7.7512 7.7512 7.8004 7.8004 7.9296 7.9296 8.1153 8.1153 9.1607 9.1607 10.1502 10.1502 10.7199 10.7199 10.9773 10.9773 13.8031 13.8031 k = 0.2667 0.4619-0.0000 ( 2268 PWs) bands (ev): -1.2257 -1.2257 -0.7119 -0.7119 4.3366 4.3366 4.9785 4.9785 5.3388 5.3388 6.0325 6.0325 6.1141 6.1141 6.5465 6.5465 6.9323 6.9323 7.3680 7.3680 7.7279 7.7279 7.7813 7.7813 7.9231 7.9231 8.0982 8.0982 9.1494 9.1494 10.2199 10.2199 10.7699 10.7699 11.0879 11.0879 13.8459 13.8459 k = 0.2600 0.4503-0.0000 ( 2268 PWs) bands (ev): -1.2733 -1.2733 -0.6916 -0.6916 4.3748 4.3748 4.9999 4.9999 5.3585 5.3585 6.0139 6.0139 6.1176 6.1176 6.5410 6.5410 6.9255 6.9255 7.3428 7.3428 7.6904 7.6904 7.7747 7.7747 7.9161 7.9161 8.0940 8.0940 9.1469 9.1469 10.2909 10.2909 10.8225 10.8225 11.1995 11.1995 13.8932 13.8932 k = 0.2533 0.4388-0.0000 ( 2268 PWs) bands (ev): -1.3229 -1.3229 -0.6713 -0.6713 4.4173 4.4173 5.0206 5.0206 5.3791 5.3791 5.9909 5.9909 6.1233 6.1233 6.5335 6.5335 6.9171 6.9171 7.3126 7.3126 7.6482 7.6482 7.7724 7.7724 7.9102 7.9102 8.1010 8.1010 9.1525 9.1525 10.3622 10.3622 10.8776 10.8776 11.3117 11.3117 13.9451 13.9451 k = 0.2467 0.4272-0.0000 ( 2268 PWs) bands (ev): -1.3743 -1.3743 -0.6507 -0.6507 4.4638 4.4638 5.0398 5.0398 5.4007 5.4007 5.9640 5.9640 6.1306 6.1306 6.5240 6.5240 6.9054 6.9054 7.2811 7.2811 7.6052 7.6052 7.7715 7.7715 7.9066 7.9066 8.1173 8.1173 9.1650 9.1650 10.4335 10.4335 10.9352 10.9352 11.4240 11.4240 14.0016 14.0016 k = 0.2400 0.4157-0.0000 ( 2272 PWs) bands (ev): -1.4273 -1.4273 -0.6301 -0.6301 4.5141 4.5141 5.0570 5.0570 5.4230 5.4230 5.9338 5.9338 6.1395 6.1395 6.5127 6.5127 6.8872 6.8872 7.2534 7.2534 7.5633 7.5633 7.7715 7.7715 7.9053 7.9053 8.1417 8.1417 9.1833 9.1833 10.5043 10.5043 10.9949 10.9949 11.5362 11.5362 14.0627 14.0627 k = 0.2333 0.4041-0.0000 ( 2272 PWs) bands (ev): -1.4815 -1.4815 -0.6094 -0.6094 4.5676 4.5676 5.0717 5.0717 5.4460 5.4460 5.9012 5.9012 6.1495 6.1495 6.5001 6.5001 6.8596 6.8596 7.2345 7.2345 7.5232 7.5232 7.7719 7.7719 7.9057 7.9057 8.1732 8.1732 9.2067 9.2067 10.5745 10.5745 11.0564 11.0564 11.6479 11.6479 14.1287 14.1287 k = 0.2267 0.3926-0.0000 ( 2268 PWs) bands (ev): -1.5367 -1.5367 -0.5886 -0.5886 4.6239 4.6239 5.0831 5.0831 5.4691 5.4691 5.8670 5.8670 6.1606 6.1606 6.4866 6.4866 6.8212 6.8212 7.2279 7.2279 7.4854 7.4854 7.7730 7.7730 7.9073 7.9073 8.2113 8.2113 9.2340 9.2340 10.6440 10.6440 11.1194 11.1194 11.7587 11.7587 14.1996 14.1996 k = 0.2200 0.3811-0.0000 ( 2268 PWs) bands (ev): -1.5927 -1.5927 -0.5677 -0.5677 4.6823 4.6823 5.0907 5.0907 5.4920 5.4920 5.8328 5.8328 6.1723 6.1723 6.4728 6.4728 6.7727 6.7727 7.2341 7.2341 7.4503 7.4503 7.7744 7.7744 7.9096 7.9096 8.2552 8.2552 9.2645 9.2645 10.7127 10.7127 11.1836 11.1836 11.8682 11.8682 14.2753 14.2753 k = 0.2133 0.3695-0.0000 ( 2260 PWs) bands (ev): -1.6491 -1.6491 -0.5469 -0.5469 4.7424 4.7424 5.0937 5.0937 5.5134 5.5134 5.8006 5.8006 6.1844 6.1844 6.4592 6.4592 6.7169 6.7169 7.2519 7.2519 7.4178 7.4178 7.7764 7.7764 7.9122 7.9122 8.3045 8.3045 9.2975 9.2975 10.7808 10.7808 11.2486 11.2486 11.9763 11.9763 14.3561 14.3561 k = 0.2067 0.3580-0.0000 ( 2260 PWs) bands (ev): -1.7059 -1.7059 -0.5261 -0.5261 4.8031 4.8031 5.0917 5.0917 5.5315 5.5315 5.7730 5.7730 6.1963 6.1963 6.4465 6.4465 6.6566 6.6566 7.2792 7.2792 7.3879 7.3879 7.7790 7.7790 7.9151 7.9151 8.3588 8.3588 9.3322 9.3322 10.8481 10.8481 11.3140 11.3140 12.0824 12.0824 14.4418 14.4418 k = 0.2000 0.3464-0.0000 ( 2256 PWs) bands (ev): -1.7627 -1.7627 -0.5053 -0.5053 4.8638 4.8638 5.0843 5.0843 5.5436 5.5436 5.7535 5.7535 6.2071 6.2071 6.4356 6.4356 6.5947 6.5947 7.3144 7.3144 7.3605 7.3605 7.7824 7.7824 7.9180 7.9180 8.4177 8.4177 9.3683 9.3683 10.9146 10.9146 11.3798 11.3798 12.1862 12.1862 14.5326 14.5326 k = 0.1933 0.3349-0.0000 ( 2256 PWs) bands (ev): -1.8194 -1.8194 -0.4847 -0.4847 4.9225 4.9225 5.0720 5.0720 5.5471 5.5471 5.7457 5.7457 6.2157 6.2157 6.4270 6.4270 6.5336 6.5336 7.3350 7.3350 7.3564 7.3564 7.7867 7.7867 7.9211 7.9211 8.4808 8.4808 9.4053 9.4053 10.9801 10.9801 11.4458 11.4458 12.2872 12.2872 14.6284 14.6284 k = 0.1867 0.3233-0.0000 ( 2260 PWs) bands (ev): -1.8757 -1.8757 -0.4641 -0.4641 4.9741 4.9741 5.0594 5.0594 5.5415 5.5415 5.7500 5.7500 6.2199 6.2199 6.4218 6.4218 6.4762 6.4762 7.3123 7.3123 7.4034 7.4034 7.7923 7.7923 7.9244 7.9244 8.5479 8.5479 9.4428 9.4428 11.0443 11.0443 11.5119 11.5119 12.3851 12.3851 14.7292 14.7292 k = 0.1800 0.3118-0.0000 ( 2256 PWs) bands (ev): -1.9314 -1.9314 -0.4437 -0.4437 4.9932 4.9932 5.0709 5.0709 5.5299 5.5299 5.7635 5.7635 6.2167 6.2167 6.4196 6.4196 6.4277 6.4277 7.2913 7.2913 7.4547 7.4547 7.8000 7.8000 7.9282 7.9282 8.6189 8.6189 9.4804 9.4804 11.1071 11.1071 11.5784 11.5784 12.4795 12.4795 14.8347 14.8347 k = 0.1733 0.3002-0.0000 ( 2254 PWs) bands (ev): -1.9863 -1.9863 -0.4235 -0.4235 4.9711 4.9711 5.1151 5.1151 5.5159 5.5159 5.7820 5.7820 6.2024 6.2024 6.3875 6.3875 6.4259 6.4259 7.2720 7.2720 7.5084 7.5084 7.8105 7.8105 7.9326 7.9326 8.6933 8.6933 9.5179 9.5179 11.1680 11.1680 11.6454 11.6454 12.5697 12.5697 14.9447 14.9447 k = 0.1667 0.2887-0.0000 ( 2254 PWs) bands (ev): -2.0404 -2.0404 -0.4036 -0.4036 4.9355 4.9355 5.1643 5.1643 5.5017 5.5017 5.8018 5.8018 6.1764 6.1764 6.3633 6.3633 6.4352 6.4352 7.2543 7.2543 7.5620 7.5620 7.8255 7.8255 7.9385 7.9385 8.7711 8.7711 9.5553 9.5553 11.2267 11.2267 11.7133 11.7133 12.6555 12.6555 15.0586 15.0586 k = 0.1600 0.2771-0.0000 ( 2256 PWs) bands (ev): -2.0933 -2.0933 -0.3839 -0.3839 4.8939 4.8939 5.2110 5.2110 5.4888 5.4888 5.8193 5.8193 6.1439 6.1439 6.3506 6.3506 6.4493 6.4493 7.2382 7.2382 7.6118 7.6118 7.8464 7.8464 7.9478 7.9478 8.8519 8.8519 9.5924 9.5924 11.2830 11.2830 11.7823 11.7823 12.7363 12.7363 15.1750 15.1750 k = 0.1533 0.2656-0.0000 ( 2260 PWs) bands (ev): -2.1451 -2.1451 -0.3645 -0.3645 4.8485 4.8485 5.2530 5.2530 5.4780 5.4780 5.8303 5.8303 6.1131 6.1131 6.3452 6.3452 6.4673 6.4673 7.2233 7.2233 7.6535 7.6535 7.8723 7.8723 7.9652 7.9652 8.9355 8.9355 9.6291 9.6291 11.3366 11.3366 11.8526 11.8526 12.8117 12.8117 15.2898 15.2898 k = 0.1467 0.2540-0.0000 ( 2258 PWs) bands (ev): -2.1955 -2.1955 -0.3454 -0.3454 4.8008 4.8008 5.2884 5.2884 5.4704 5.4704 5.8303 5.8303 6.0921 6.0921 6.3442 6.3442 6.4884 6.4884 7.2098 7.2098 7.6848 7.6848 7.8957 7.8957 8.0007 8.0007 9.0217 9.0217 9.6657 9.6657 11.3875 11.3875 11.9244 11.9244 12.8813 12.8813 15.3867 15.3867 k = 0.1400 0.2425-0.0000 ( 2258 PWs) bands (ev): -2.2444 -2.2444 -0.3268 -0.3268 4.7516 4.7516 5.3153 5.3153 5.4673 5.4673 5.8161 5.8161 6.0856 6.0856 6.3462 6.3462 6.5118 6.5118 7.1975 7.1975 7.7065 7.7065 7.9103 7.9103 8.0590 8.0590 9.1100 9.1100 9.7023 9.7023 11.4359 11.4359 11.9977 11.9977 12.9447 12.9447 15.4188 15.4188 k = 0.1333 0.2309-0.0000 ( 2264 PWs) bands (ev): -2.2917 -2.2917 -0.3086 -0.3086 4.7020 4.7020 5.3319 5.3319 5.4703 5.4703 5.7894 5.7894 6.0927 6.0927 6.3503 6.3503 6.5371 6.5371 7.1863 7.1863 7.7215 7.7215 7.9188 7.9188 8.1340 8.1340 9.1998 9.1998 9.7393 9.7393 11.4821 11.4821 12.0722 12.0722 13.0018 13.0018 15.3873 15.3873 k = 0.1267 0.2194-0.0000 ( 2259 PWs) bands (ev): -2.3372 -2.3372 -0.2908 -0.2908 4.6524 4.6524 5.3380 5.3380 5.4795 5.4795 5.7549 5.7549 6.1093 6.1093 6.3561 6.3561 6.5637 6.5637 7.1762 7.1762 7.7322 7.7322 7.9246 7.9246 8.2195 8.2195 9.2904 9.2904 9.7776 9.7776 11.5267 11.5267 12.1477 12.1477 13.0522 13.0522 15.3328 15.3328 k = 0.1200 0.2078-0.0000 ( 2263 PWs) bands (ev): -2.3810 -2.3810 -0.2736 -0.2736 4.6035 4.6035 5.3359 5.3359 5.4927 5.4927 5.7166 5.7166 6.1312 6.1312 6.3631 6.3631 6.5911 6.5911 7.1672 7.1672 7.7402 7.7402 7.9289 7.9289 8.3115 8.3115 9.3803 9.3803 9.8184 9.8184 11.5703 11.5703 12.2237 12.2237 13.0960 13.0960 15.2679 15.2679 k = 0.1133 0.1963-0.0000 ( 2255 PWs) bands (ev): -2.4228 -2.4228 -0.2570 -0.2570 4.5557 4.5557 5.3284 5.3284 5.5072 5.5072 5.6775 5.6775 6.1561 6.1561 6.3712 6.3712 6.6191 6.6191 7.1595 7.1595 7.7466 7.7466 7.9325 7.9325 8.4076 8.4076 9.4678 9.4678 9.8638 9.8638 11.6139 11.6139 12.2997 12.2997 13.1333 13.1333 15.1956 15.1956 k = 0.1067 0.1848-0.0000 ( 2255 PWs) bands (ev): -2.4627 -2.4627 -0.2410 -0.2410 4.5093 4.5093 5.3174 5.3174 5.5212 5.5212 5.6392 5.6392 6.1819 6.1819 6.3798 6.3798 6.6472 6.6472 7.1528 7.1528 7.7518 7.7518 7.9359 7.9359 8.5059 8.5059 9.5497 9.5497 9.9165 9.9165 11.6581 11.6581 12.3751 12.3751 13.1642 13.1642 15.1169 15.1169 k = 0.1000 0.1732-0.0000 ( 2261 PWs) bands (ev): -2.5005 -2.5005 -0.2257 -0.2257 4.4647 4.4647 5.3044 5.3044 5.5335 5.5335 5.6030 5.6030 6.2078 6.2078 6.3888 6.3888 6.6750 6.6750 7.1472 7.1472 7.7562 7.7562 7.9389 7.9389 8.6047 8.6047 9.6227 9.6227 9.9804 9.9804 11.7039 11.7039 12.4492 12.4492 13.1893 13.1893 15.0321 15.0321 k = 0.0933 0.1617-0.0000 ( 2257 PWs) bands (ev): -2.5361 -2.5361 -0.2110 -0.2110 4.4221 4.4221 5.2901 5.2901 5.5414 5.5414 5.5721 5.5721 6.2331 6.2331 6.3981 6.3981 6.7020 6.7020 7.1429 7.1429 7.7600 7.7600 7.9418 7.9418 8.7025 8.7025 9.6843 9.6843 10.0581 10.0581 11.7522 11.7522 12.5212 12.5212 13.2089 13.2089 14.9413 14.9413 k = 0.0867 0.1501-0.0000 ( 2255 PWs) bands (ev): -2.5696 -2.5696 -0.1972 -0.1972 4.3818 4.3818 5.2748 5.2748 5.5283 5.5283 5.5631 5.5631 6.2574 6.2574 6.4074 6.4074 6.7280 6.7280 7.1400 7.1400 7.7634 7.7634 7.9447 7.9447 8.7978 8.7978 9.7339 9.7339 10.1502 10.1502 11.8038 11.8038 12.5906 12.5906 13.2238 13.2238 14.8444 14.8444 k = 0.0800 0.1386-0.0000 ( 2255 PWs) bands (ev): -2.6008 -2.6008 -0.1842 -0.1842 4.3439 4.3439 5.2589 5.2589 5.5016 5.5016 5.5691 5.5691 6.2803 6.2803 6.4165 6.4165 6.7524 6.7524 7.1382 7.1382 7.7664 7.7664 7.9474 7.9474 8.8893 8.8893 9.7732 9.7732 10.2553 10.2553 11.8592 11.8592 12.6565 12.6565 13.2345 13.2345 14.7416 14.7416 k = 0.0733 0.1270-0.0000 ( 2261 PWs) bands (ev): -2.6297 -2.6297 -0.1720 -0.1720 4.3086 4.3086 5.2428 5.2428 5.4757 5.4757 5.5757 5.5757 6.3015 6.3015 6.4254 6.4254 6.7751 6.7751 7.1377 7.1377 7.7691 7.7691 7.9501 7.9501 8.9757 8.9757 9.8046 9.8046 10.3710 10.3710 11.9189 11.9189 12.7183 12.7183 13.2418 13.2418 14.6329 14.6329 k = 0.0667 0.1155-0.0000 ( 2257 PWs) bands (ev): -2.6562 -2.6562 -0.1607 -0.1607 4.2760 4.2760 5.2269 5.2269 5.4522 5.4522 5.5817 5.5817 6.3210 6.3210 6.4341 6.4341 6.7956 6.7956 7.1383 7.1383 7.7716 7.7716 7.9529 7.9529 9.0559 9.0559 9.8301 9.8301 10.4951 10.4951 11.9830 11.9830 12.7754 12.7754 13.2464 13.2464 14.5187 14.5187 k = 0.0600 0.1039-0.0000 ( 2261 PWs) bands (ev): -2.6803 -2.6803 -0.1504 -0.1504 4.2462 4.2462 5.2113 5.2113 5.4313 5.4313 5.5869 5.5869 6.3384 6.3384 6.4424 6.4424 6.8140 6.8140 7.1402 7.1402 7.7737 7.7737 7.9554 7.9554 9.1290 9.1290 9.8512 9.8512 10.6259 10.6259 12.0515 12.0515 12.8271 12.8271 13.2491 13.2491 14.3997 14.3997 k = 0.0533 0.0924-0.0000 ( 2255 PWs) bands (ev): -2.7020 -2.7020 -0.1410 -0.1410 4.2193 4.2193 5.1965 5.1965 5.4131 5.4131 5.5913 5.5913 6.3539 6.3539 6.4502 6.4502 6.8300 6.8300 7.1430 7.1430 7.7757 7.7757 7.9579 7.9579 9.1946 9.1946 9.8688 9.8688 10.7617 10.7617 12.1236 12.1236 12.8730 12.8730 13.2505 13.2505 14.2770 14.2770 k = 0.0467 0.0808-0.0000 ( 2251 PWs) bands (ev): -2.7211 -2.7211 -0.1326 -0.1326 4.1954 4.1954 5.1827 5.1827 5.3974 5.3974 5.5949 5.5949 6.3674 6.3674 6.4576 6.4576 6.8437 6.8437 7.1466 7.1466 7.7774 7.7774 7.9602 7.9602 9.2520 9.2520 9.8835 9.8835 10.9008 10.9008 12.1980 12.1980 12.9125 12.9125 13.2512 13.2512 14.1528 14.1528 k = 0.0400 0.0693-0.0000 ( 2247 PWs) bands (ev): -2.7378 -2.7378 -0.1253 -0.1253 4.1746 4.1746 5.1702 5.1702 5.3841 5.3841 5.5980 5.5980 6.3787 6.3787 6.4643 6.4643 6.8551 6.8551 7.1506 7.1506 7.7790 7.7790 7.9624 7.9624 9.3014 9.3014 9.8956 9.8956 11.0408 11.0408 12.2727 12.2727 12.9450 12.9450 13.2522 13.2522 14.0305 14.0305 k = 0.0333 0.0577-0.0000 ( 2243 PWs) bands (ev): -2.7520 -2.7520 -0.1191 -0.1191 4.1569 4.1569 5.1593 5.1593 5.3730 5.3730 5.6004 5.6004 6.3882 6.3882 6.4704 6.4704 6.8643 6.8643 7.1548 7.1548 7.7803 7.7803 7.9643 7.9643 9.3426 9.3426 9.9055 9.9055 11.1787 11.1787 12.3447 12.3447 12.9691 12.9691 13.2552 13.2552 13.9151 13.9151 k = 0.0267 0.0462-0.0000 ( 2243 PWs) bands (ev): -2.7636 -2.7636 -0.1139 -0.1139 4.1424 4.1424 5.1500 5.1500 5.3641 5.3641 5.6024 5.6024 6.3957 6.3957 6.4755 6.4755 6.8714 6.8714 7.1587 7.1587 7.7813 7.7813 7.9659 7.9659 9.3758 9.3758 9.9134 9.9134 11.3104 11.3104 12.4097 12.4097 12.9827 12.9827 13.2641 13.2641 13.8130 13.8130 k = 0.0200 0.0346-0.0000 ( 2239 PWs) bands (ev): -2.7726 -2.7726 -0.1099 -0.1099 4.1310 4.1310 5.1427 5.1427 5.3572 5.3572 5.6038 5.6038 6.4014 6.4014 6.4797 6.4797 6.8768 6.8768 7.1622 7.1622 7.7821 7.7821 7.9671 7.9671 9.4014 9.4014 9.9194 9.9194 11.4296 11.4296 12.4629 12.4629 12.9838 12.9838 13.2845 13.2845 13.7302 13.7302 k = 0.0133 0.0231-0.0000 ( 2243 PWs) bands (ev): -2.7791 -2.7791 -0.1070 -0.1070 4.1229 4.1229 5.1373 5.1373 5.3523 5.3523 5.6048 5.6048 6.4054 6.4054 6.4827 6.4827 6.8805 6.8805 7.1648 7.1648 7.7826 7.7826 7.9681 7.9681 9.4194 9.4194 9.9236 9.9236 11.5278 11.5278 12.5000 12.5000 12.9748 12.9748 13.3199 13.3199 13.6693 13.6693 k = 0.0067 0.0115-0.0000 ( 2247 PWs) bands (ev): -2.7830 -2.7830 -0.1053 -0.1053 4.1180 4.1180 5.1341 5.1341 5.3494 5.3494 5.6053 5.6053 6.4077 6.4077 6.4846 6.4846 6.8827 6.8827 7.1665 7.1665 7.7829 7.7829 7.9686 7.9686 9.4301 9.4301 9.9261 9.9261 11.5940 11.5940 12.5200 12.5200 12.9638 12.9638 13.3647 13.3647 13.6258 13.6258 k = 0.0000 0.0000 0.0000 ( 2247 PWs) bands (ev): -2.7843 -2.7843 -0.1047 -0.1047 4.1164 4.1164 5.1330 5.1330 5.3484 5.3484 5.6055 5.6055 6.4085 6.4085 6.4852 6.4852 6.8834 6.8834 7.1671 7.1671 7.7831 7.7831 7.9688 7.9688 9.4337 9.4337 9.9270 9.9270 11.6176 11.6176 12.5259 12.5259 12.9590 12.9590 13.3905 13.3905 13.6015 13.6015 k = 0.0000 0.0000 0.0000 ( 2247 PWs) bands (ev): -2.7843 -2.7843 -0.1047 -0.1047 4.1164 4.1164 5.1330 5.1330 5.3484 5.3484 5.6055 5.6055 6.4085 6.4085 6.4852 6.4852 6.8834 6.8834 7.1671 7.1671 7.7831 7.7831 7.9688 7.9688 9.4337 9.4337 9.9270 9.9270 11.6176 11.6176 12.5259 12.5259 12.9590 12.9590 13.3905 13.3905 13.6015 13.6015 k = 0.0000 0.0000 0.0133 ( 2247 PWs) bands (ev): -2.7830 -2.7830 -0.1089 -0.1089 4.1213 4.1213 5.1346 5.1346 5.3494 5.3494 5.6070 5.6070 6.4091 6.4091 6.4860 6.4860 6.8824 6.8824 7.1643 7.1643 7.7804 7.7804 7.9666 7.9666 9.4376 9.4376 9.9228 9.9228 11.6208 11.6208 12.5244 12.5244 12.9640 12.9640 13.3269 13.3269 13.6011 13.6011 k = 0.0000 0.0000 0.0266 ( 2247 PWs) bands (ev): -2.7789 -2.7789 -0.1211 -0.1211 4.1360 4.1360 5.1396 5.1396 5.3524 5.3524 5.6116 5.6116 6.4109 6.4109 6.4884 6.4884 6.8793 6.8793 7.1557 7.1557 7.7724 7.7724 7.9598 7.9598 9.4492 9.4492 9.9103 9.9103 11.6303 11.6303 12.5202 12.5202 12.9790 12.9790 13.2033 13.2033 13.5997 13.5997 k = 0.0000 0.0000 0.0398 ( 2247 PWs) bands (ev): -2.7722 -2.7722 -0.1414 -0.1414 4.1602 4.1602 5.1480 5.1480 5.3575 5.3575 5.6191 5.6191 6.4138 6.4138 6.4923 6.4923 6.8742 6.8742 7.1415 7.1415 7.7597 7.7597 7.9487 7.9487 9.4679 9.4679 9.8898 9.8898 11.6460 11.6460 12.5134 12.5134 13.0035 13.0035 13.0650 13.0650 13.5974 13.5974 k = 0.0000 0.0000 0.0531 ( 2253 PWs) bands (ev): -2.7628 -2.7628 -0.1692 -0.1692 4.1934 4.1934 5.1597 5.1597 5.3644 5.3644 5.6296 5.6296 6.4178 6.4178 6.4977 6.4977 6.8670 6.8670 7.1217 7.1217 7.7426 7.7426 7.9333 7.9333 9.4930 9.4930 9.8617 9.8617 11.6678 11.6678 12.5042 12.5042 12.9222 12.9222 13.0369 13.0369 13.5941 13.5941 k = 0.0000 0.0000 0.0664 ( 2259 PWs) bands (ev): -2.7507 -2.7507 -0.2042 -0.2042 4.2350 4.2350 5.1750 5.1750 5.3734 5.3734 5.6430 5.6430 6.4227 6.4227 6.5047 6.5047 6.8580 6.8580 7.0963 7.0963 7.7221 7.7221 7.9139 7.9139 9.5234 9.5234 9.8264 9.8264 11.6953 11.6953 12.4930 12.4930 12.7781 12.7781 13.0786 13.0786 13.5898 13.5898 k = 0.0000 0.0000 0.0797 ( 2271 PWs) bands (ev): -2.7360 -2.7360 -0.2458 -0.2458 4.2843 4.2843 5.1939 5.1939 5.3844 5.3844 5.6591 5.6591 6.4287 6.4287 6.5133 6.5133 6.8473 6.8473 7.0656 7.0656 7.6985 7.6985 7.8906 7.8906 9.5579 9.5579 9.7849 9.7849 11.7283 11.7283 12.4797 12.4797 12.6344 12.6344 13.1279 13.1279 13.5845 13.5845 k = 0.0000 0.0000 0.0929 ( 2271 PWs) bands (ev): -2.7186 -2.7186 -0.2934 -0.2934 4.3404 4.3404 5.2166 5.2166 5.3973 5.3973 5.6781 5.6781 6.4353 6.4353 6.5235 6.5235 6.8351 6.8351 7.0297 7.0297 7.6731 7.6731 7.8641 7.8641 9.5953 9.5953 9.7378 9.7378 11.7664 11.7664 12.4647 12.4647 12.4922 12.4922 13.1842 13.1842 13.5781 13.5781 k = 0.0000 0.0000 0.1062 ( 2271 PWs) bands (ev): -2.6985 -2.6985 -0.3465 -0.3465 4.4022 4.4022 5.2432 5.2432 5.4121 5.4121 5.6998 5.6998 6.4425 6.4425 6.5352 6.5352 6.8215 6.8215 6.9889 6.9889 7.6461 7.6461 7.8345 7.8345 9.6340 9.6340 9.6858 9.6858 11.8093 11.8093 12.3528 12.3528 12.4479 12.4479 13.2469 13.2469 13.5706 13.5706 k = 0.0000 0.0000 0.1195 ( 2259 PWs) bands (ev): -2.6758 -2.6758 -0.4042 -0.4042 4.4689 4.4689 5.2740 5.2740 5.4290 5.4290 5.7240 5.7240 6.4499 6.4499 6.5484 6.5484 6.8071 6.8071 6.9437 6.9437 7.6180 7.6180 7.8022 7.8022 9.6297 9.6297 9.6727 9.6727 11.8564 11.8564 12.2173 12.2173 12.4293 12.4293 13.3156 13.3156 13.5618 13.5618 k = 0.0000 0.0000 0.1328 ( 2259 PWs) bands (ev): -2.6505 -2.6505 -0.4661 -0.4661 4.5392 4.5392 5.3091 5.3091 5.4477 5.4477 5.7505 5.7505 6.4570 6.4570 6.5631 6.5631 6.7922 6.7922 6.8944 6.8944 7.5892 7.5892 7.7675 7.7675 9.5705 9.5705 9.7095 9.7095 11.9075 11.9075 12.0870 12.0870 12.4088 12.4088 13.3897 13.3897 13.5517 13.5517 k = 0.0000 0.0000 0.1460 ( 2259 PWs) bands (ev): -2.6226 -2.6226 -0.5316 -0.5316 4.6121 4.6121 5.3488 5.3488 5.4681 5.4681 5.7792 5.7792 6.4631 6.4631 6.5792 6.5792 6.7776 6.7776 6.8416 6.8416 7.5598 7.5598 7.7308 7.7308 9.5089 9.5089 9.7428 9.7428 11.9620 11.9620 11.9635 11.9635 12.3865 12.3865 13.4687 13.4687 13.5401 13.5401 k = 0.0000 0.0000 0.1593 ( 2271 PWs) bands (ev): -2.5921 -2.5921 -0.6001 -0.6001 4.6864 4.6864 5.3932 5.3932 5.4903 5.4903 5.8099 5.8099 6.4674 6.4674 6.5967 6.5967 6.7641 6.7641 6.7856 6.7856 7.5298 7.5298 7.6922 7.6922 9.4458 9.4458 9.7704 9.7704 11.8486 11.8486 12.0195 12.0195 12.3623 12.3623 13.5271 13.5271 13.5525 13.5525 k = 0.0000 0.0000 0.1726 ( 2295 PWs) bands (ev): -2.5591 -2.5591 -0.6710 -0.6710 4.7611 4.7611 5.4424 5.4424 5.5141 5.5141 5.8422 5.8422 6.4687 6.4687 6.6155 6.6155 6.7270 6.7270 6.7529 6.7529 7.4997 7.4997 7.6523 7.6523 9.3819 9.3819 9.7904 9.7904 11.7442 11.7442 12.0796 12.0796 12.3362 12.3362 13.5124 13.5124 13.6405 13.6405 k = 0.0000 0.0000 0.1859 ( 2295 PWs) bands (ev): -2.5235 -2.5235 -0.7439 -0.7439 4.8354 4.8354 5.4965 5.4965 5.5398 5.5398 5.8760 5.8760 6.4661 6.4661 6.6359 6.6359 6.6663 6.6663 6.7454 6.7454 7.4693 7.4693 7.6114 7.6114 9.3185 9.3185 9.8005 9.8005 11.6524 11.6524 12.1418 12.1418 12.3081 12.3081 13.4960 13.4960 13.7325 13.7325 k = 0.0000 0.0000 0.1991 ( 2295 PWs) bands (ev): -2.4855 -2.4855 -0.8183 -0.8183 4.9085 4.9085 5.5551 5.5551 5.5671 5.5671 5.9110 5.9110 6.4583 6.4583 6.6040 6.6040 6.6576 6.6576 6.7426 6.7426 7.4387 7.4387 7.5697 7.5697 9.2562 9.2562 9.7988 9.7988 11.5752 11.5752 12.2057 12.2057 12.2781 12.2781 13.4777 13.4777 13.8283 13.8283 k = 0.0000 0.0000 0.2124 ( 2295 PWs) bands (ev): -2.4449 -2.4449 -0.8938 -0.8938 4.9798 4.9798 5.5960 5.5960 5.6178 5.6178 5.9465 5.9465 6.4449 6.4449 6.5404 6.5404 6.6807 6.6807 6.7451 6.7451 7.4079 7.4079 7.5275 7.5275 9.1960 9.1960 9.7836 9.7836 11.5142 11.5142 12.2460 12.2460 12.2709 12.2709 13.4575 13.4575 13.9275 13.9275 k = 0.0000 0.0000 0.2257 ( 2289 PWs) bands (ev): -2.4019 -2.4019 -0.9700 -0.9700 5.0492 5.0492 5.6264 5.6264 5.6837 5.6837 5.9826 5.9826 6.4260 6.4260 6.4760 6.4760 6.7050 6.7050 6.7529 6.7529 7.3770 7.3770 7.4850 7.4850 9.1390 9.1390 9.7543 9.7543 11.4703 11.4703 12.2120 12.2120 12.3370 12.3370 13.4351 13.4351 14.0299 14.0299 k = 0.0000 0.0000 0.2390 ( 2283 PWs) bands (ev): -2.3565 -2.3565 -1.0466 -1.0466 5.1167 5.1167 5.6583 5.6583 5.7517 5.7517 6.0178 6.0178 6.4022 6.4022 6.4113 6.4113 6.7307 6.7307 6.7657 6.7657 7.3458 7.3458 7.4424 7.4424 9.0862 9.0862 9.7112 9.7112 11.4434 11.4434 12.1760 12.1760 12.4036 12.4036 13.4106 13.4106 14.1354 14.1354 k = 0.0000 0.0000 0.2522 ( 2283 PWs) bands (ev): -2.3088 -2.3088 -1.1234 -1.1234 5.1824 5.1824 5.6915 5.6915 5.8203 5.8203 6.0516 6.0516 6.3470 6.3470 6.3741 6.3741 6.7575 6.7575 6.7826 6.7826 7.3145 7.3145 7.3998 7.3998 9.0387 9.0387 9.6557 9.6557 11.4324 11.4324 12.1381 12.1381 12.4703 12.4703 13.3836 13.3836 14.2436 14.2436 k = 0.0000 0.0000 0.2655 ( 2277 PWs) bands (ev): -2.2587 -2.2587 -1.1999 -1.1999 5.2465 5.2465 5.7260 5.7260 5.8881 5.8881 6.0821 6.0821 6.2846 6.2846 6.3428 6.3428 6.7854 6.7854 6.8029 6.8029 7.2832 7.2832 7.3576 7.3576 8.9976 8.9976 9.5899 9.5899 11.4356 11.4356 12.0983 12.0983 12.5368 12.5368 13.3542 13.3542 14.3542 14.3542 k = 0.0000 0.0000 0.2788 ( 2271 PWs) bands (ev): -2.2063 -2.2063 -1.2761 -1.2761 5.3096 5.3096 5.7618 5.7618 5.9535 5.9535 6.1039 6.1039 6.2288 6.2288 6.3088 6.3088 6.8143 6.8143 6.8260 6.8260 7.2518 7.2518 7.3158 7.3158 8.9641 8.9641 9.5167 9.5167 11.4506 11.4506 12.0567 12.0567 12.6026 12.6026 13.3222 13.3222 14.4669 14.4669 k = 0.0000 0.0000 0.2921 ( 2259 PWs) bands (ev): -2.1518 -2.1518 -1.3516 -1.3516 5.3719 5.3719 5.7987 5.7987 6.0148 6.0148 6.0985 6.0985 6.1976 6.1976 6.2728 6.2728 6.8441 6.8441 6.8517 6.8517 7.2204 7.2204 7.2746 7.2746 8.9393 8.9393 9.4390 9.4390 11.4754 11.4754 12.0133 12.0133 12.6676 12.6676 13.2876 13.2876 14.5813 14.5813 k = 0.0000 0.0000 0.3053 ( 2270 PWs) bands (ev): -2.0951 -2.0951 -1.4263 -1.4263 5.4336 5.4336 5.8364 5.8364 6.0542 6.0542 6.0707 6.0707 6.2019 6.2019 6.2352 6.2352 6.8746 6.8746 6.8794 6.8794 7.1888 7.1888 7.2336 7.2336 8.9244 8.9244 9.3594 9.3594 11.5077 11.5077 11.9685 11.9685 12.7313 12.7313 13.2502 13.2502 14.6970 14.6970 k = 0.0000 0.0000 0.3186 ( 2276 PWs) bands (ev): -2.0363 -2.0363 -1.5000 -1.5000 5.4952 5.4952 5.8750 5.8750 5.9953 5.9953 6.1197 6.1197 6.1963 6.1963 6.2166 6.2166 6.9056 6.9056 6.9088 6.9088 7.1574 7.1574 7.1935 7.1935 8.9204 8.9204 9.2808 9.2808 11.5458 11.5458 11.9222 11.9222 12.7934 12.7934 13.2101 13.2101 14.8131 14.8131 k = 0.0000 0.0000 0.3319 ( 2288 PWs) bands (ev): -1.9754 -1.9754 -1.5725 -1.5725 5.5569 5.5569 5.9143 5.9143 5.9330 5.9330 6.1567 6.1567 6.1609 6.1609 6.2295 6.2295 6.9369 6.9369 6.9400 6.9400 7.1259 7.1259 7.1541 7.1541 8.9278 8.9278 9.2055 9.2055 11.5881 11.5881 11.8748 11.8748 12.8538 12.8538 13.1672 13.1672 14.9290 14.9290 k = 0.0000 0.0000 0.3452 ( 2288 PWs) bands (ev): -1.9126 -1.9126 -1.6436 -1.6436 5.6188 5.6188 5.8698 5.8698 5.9542 5.9542 6.1164 6.1164 6.1937 6.1937 6.2376 6.2376 6.9685 6.9685 6.9727 6.9727 7.0945 7.0945 7.1157 7.1157 8.9471 8.9471 9.1359 9.1359 11.6334 11.6334 11.8266 11.8266 12.9121 12.9121 13.1214 13.1214 15.0433 15.0433 k = 0.0000 0.0000 0.3584 ( 2288 PWs) bands (ev): -1.8480 -1.8480 -1.7134 -1.7134 5.6810 5.6810 5.8066 5.8066 5.9945 5.9945 6.0759 6.0759 6.2175 6.2175 6.2389 6.2389 7.0000 7.0000 7.0067 7.0067 7.0630 7.0630 7.0783 7.0783 8.9782 8.9782 9.0737 9.0737 11.6806 11.6806 11.7778 11.7778 12.9682 12.9682 13.0730 13.0730 15.1546 15.1546 k = 0.0000 0.0000 0.3717 ( 2288 PWs) bands (ev): -1.7816 -1.7816 -1.7814 -1.7814 5.7432 5.7432 5.7440 5.7440 6.0346 6.0346 6.0357 6.0357 6.2320 6.2320 6.2329 6.2329 7.0310 7.0310 7.0322 7.0322 7.0413 7.0413 7.0425 7.0425 9.0206 9.0206 9.0209 9.0209 11.7288 11.7288 11.7291 11.7291 13.0218 13.0218 13.0220 13.0220 15.2607 15.2607 k = 0.0000 0.0000 0.3717 ( 2288 PWs) bands (ev): -1.7816 -1.7816 -1.7814 -1.7814 5.7432 5.7432 5.7440 5.7440 6.0346 6.0346 6.0357 6.0357 6.2320 6.2320 6.2329 6.2329 7.0310 7.0310 7.0322 7.0322 7.0413 7.0413 7.0425 7.0425 9.0206 9.0206 9.0209 9.0209 11.7288 11.7288 11.7291 11.7291 13.0218 13.0218 13.0220 13.0220 15.2607 15.2607 k = 0.0116 0.0067 0.3717 ( 2288 PWs) bands (ev): -1.7807 -1.7807 -1.7805 -1.7805 5.7407 5.7407 5.7415 5.7415 6.0324 6.0324 6.0335 6.0335 6.2349 6.2349 6.2359 6.2359 7.0296 7.0296 7.0305 7.0305 7.0429 7.0429 7.0438 7.0438 9.0224 9.0224 9.0227 9.0227 11.7234 11.7234 11.7237 11.7237 13.0134 13.0134 13.0136 13.0136 15.2693 15.2693 k = 0.0233 0.0134 0.3717 ( 2288 PWs) bands (ev): -1.7779 -1.7779 -1.7777 -1.7777 5.7331 5.7331 5.7339 5.7339 6.0265 6.0265 6.0275 6.0275 6.2431 6.2431 6.2440 6.2440 7.0264 7.0264 7.0270 7.0270 7.0461 7.0461 7.0467 7.0467 9.0278 9.0278 9.0281 9.0281 11.7072 11.7072 11.7076 11.7076 12.9887 12.9887 12.9889 12.9889 15.2942 15.2942 k = 0.0349 0.0201 0.3717 ( 2288 PWs) bands (ev): -1.7732 -1.7732 -1.7730 -1.7730 5.7204 5.7204 5.7212 5.7212 6.0182 6.0182 6.0191 6.0191 6.2553 6.2553 6.2561 6.2561 7.0226 7.0226 7.0230 7.0230 7.0498 7.0498 7.0502 7.0502 9.0367 9.0367 9.0370 9.0370 11.6805 11.6805 11.6809 11.6809 12.9495 12.9495 12.9497 12.9497 15.3328 15.3329 k = 0.0465 0.0269 0.3717 ( 2286 PWs) bands (ev): -1.7667 -1.7667 -1.7666 -1.7666 5.7026 5.7026 5.7034 5.7034 6.0091 6.0091 6.0100 6.0100 6.2699 6.2699 6.2707 6.2707 7.0185 7.0185 7.0188 7.0188 7.0536 7.0536 7.0539 7.0539 9.0487 9.0487 9.0490 9.0490 11.6437 11.6437 11.6440 11.6440 12.8978 12.8978 12.8980 12.8980 15.3809 15.3809 k = 0.0581 0.0336 0.3717 ( 2294 PWs) bands (ev): -1.7584 -1.7584 -1.7583 -1.7583 5.6798 5.6798 5.6805 5.6805 6.0002 6.0002 6.0011 6.0011 6.2860 6.2860 6.2868 6.2868 7.0142 7.0142 7.0144 7.0144 7.0573 7.0573 7.0575 7.0575 9.0636 9.0636 9.0639 9.0639 11.5971 11.5971 11.5974 11.5974 12.8363 12.8363 12.8365 12.8365 15.4315 15.4316 k = 0.0698 0.0403 0.3717 ( 2290 PWs) bands (ev): -1.7483 -1.7483 -1.7482 -1.7482 5.6524 5.6524 5.6530 5.6530 5.9925 5.9925 5.9934 5.9934 6.3026 6.3026 6.3034 6.3034 7.0098 7.0098 7.0100 7.0100 7.0610 7.0610 7.0612 7.0612 9.0808 9.0808 9.0811 9.0811 11.5416 11.5416 11.5419 11.5419 12.7675 12.7675 12.7677 12.7677 15.4746 15.4747 k = 0.0814 0.0470 0.3717 ( 2290 PWs) bands (ev): -1.7365 -1.7365 -1.7363 -1.7363 5.6208 5.6208 5.6214 5.6214 5.9861 5.9861 5.9869 5.9869 6.3193 6.3193 6.3200 6.3200 7.0053 7.0053 7.0056 7.0056 7.0647 7.0647 7.0649 7.0649 9.0998 9.0998 9.1000 9.1000 11.4781 11.4781 11.4784 11.4784 12.6937 12.6937 12.6938 12.6938 15.4972 15.4973 k = 0.0930 0.0537 0.3717 ( 2286 PWs) bands (ev): -1.7229 -1.7229 -1.7227 -1.7227 5.5855 5.5855 5.5861 5.5861 5.9810 5.9810 5.9818 5.9818 6.3356 6.3356 6.3364 6.3364 7.0009 7.0009 7.0011 7.0011 7.0684 7.0684 7.0686 7.0686 9.1199 9.1199 9.1201 9.1201 11.4077 11.4077 11.4079 11.4079 12.6167 12.6167 12.6168 12.6168 15.4897 15.4899 k = 0.1047 0.0604 0.3717 ( 2278 PWs) bands (ev): -1.7076 -1.7076 -1.7075 -1.7075 5.5472 5.5472 5.5477 5.5477 5.9772 5.9772 5.9780 5.9780 6.3514 6.3514 6.3521 6.3521 6.9964 6.9964 6.9967 6.9967 7.0721 7.0721 7.0724 7.0724 9.1402 9.1402 9.1404 9.1404 11.3317 11.3317 11.3319 11.3319 12.5382 12.5382 12.5383 12.5383 15.4544 15.4544 k = 0.1163 0.0671 0.3717 ( 2278 PWs) bands (ev): -1.6908 -1.6908 -1.6906 -1.6906 5.5063 5.5063 5.5069 5.5069 5.9744 5.9744 5.9752 5.9752 6.3665 6.3665 6.3672 6.3672 6.9920 6.9920 6.9922 6.9922 7.0758 7.0758 7.0761 7.0761 9.1598 9.1598 9.1600 9.1600 11.2517 11.2517 11.2519 11.2519 12.4592 12.4592 12.4594 12.4594 15.4013 15.4013 k = 0.1279 0.0738 0.3717 ( 2266 PWs) bands (ev): -1.6723 -1.6723 -1.6722 -1.6722 5.4635 5.4635 5.4640 5.4640 5.9725 5.9725 5.9733 5.9733 6.3808 6.3808 6.3816 6.3816 6.9876 6.9876 6.9879 6.9879 7.0796 7.0796 7.0799 7.0799 9.1774 9.1774 9.1777 9.1777 11.1694 11.1694 11.1695 11.1695 12.3808 12.3808 12.3810 12.3810 15.3396 15.3396 k = 0.1395 0.0806 0.3717 ( 2268 PWs) bands (ev): -1.6524 -1.6524 -1.6522 -1.6522 5.4191 5.4191 5.4196 5.4196 5.9713 5.9713 5.9721 5.9721 6.3944 6.3944 6.3951 6.3951 6.9832 6.9832 6.9835 6.9835 7.0834 7.0834 7.0837 7.0837 9.1919 9.1919 9.1922 9.1922 11.0867 11.0867 11.0868 11.0868 12.3036 12.3036 12.3038 12.3038 15.2751 15.2751 k = 0.1512 0.0873 0.3717 ( 2268 PWs) bands (ev): -1.6310 -1.6310 -1.6309 -1.6309 5.3735 5.3735 5.3740 5.3740 5.9705 5.9705 5.9713 5.9713 6.4071 6.4071 6.4079 6.4079 6.9789 6.9789 6.9792 6.9792 7.0873 7.0873 7.0876 7.0876 9.2017 9.2017 9.2020 9.2020 11.0058 11.0058 11.0059 11.0059 12.2281 12.2281 12.2282 12.2282 15.2109 15.2109 k = 0.1628 0.0940 0.3717 ( 2268 PWs) bands (ev): -1.6083 -1.6083 -1.6082 -1.6082 5.3271 5.3271 5.3276 5.3276 5.9703 5.9703 5.9711 5.9711 6.4190 6.4190 6.4198 6.4198 6.9747 6.9747 6.9750 6.9750 7.0913 7.0913 7.0917 7.0917 9.2054 9.2054 9.2057 9.2057 10.9286 10.9286 10.9287 10.9287 12.1546 12.1546 12.1547 12.1547 15.1486 15.1486 k = 0.1744 0.1007 0.3717 ( 2268 PWs) bands (ev): -1.5843 -1.5843 -1.5842 -1.5842 5.2803 5.2803 5.2807 5.2807 5.9703 5.9703 5.9711 5.9711 6.4300 6.4300 6.4309 6.4309 6.9707 6.9707 6.9710 6.9710 7.0955 7.0955 7.0959 7.0959 9.2012 9.2012 9.2015 9.2015 10.8574 10.8574 10.8575 10.8575 12.0835 12.0835 12.0836 12.0836 15.0893 15.0895 k = 0.1860 0.1074 0.3717 ( 2268 PWs) bands (ev): -1.5592 -1.5592 -1.5590 -1.5590 5.2332 5.2332 5.2336 5.2336 5.9706 5.9706 5.9713 5.9713 6.4404 6.4404 6.4412 6.4412 6.9668 6.9668 6.9672 6.9672 7.0999 7.0999 7.1003 7.1003 9.1877 9.1877 9.1881 9.1881 10.7940 10.7940 10.7941 10.7941 12.0150 12.0150 12.0151 12.0151 15.0334 15.0335 k = 0.1977 0.1141 0.3717 ( 2256 PWs) bands (ev): -1.5330 -1.5330 -1.5328 -1.5328 5.1861 5.1861 5.1865 5.1865 5.9711 5.9711 5.9719 5.9719 6.4499 6.4499 6.4507 6.4507 6.9633 6.9633 6.9636 6.9636 7.1045 7.1045 7.1050 7.1050 9.1638 9.1638 9.1643 9.1643 10.7398 10.7398 10.7400 10.7400 11.9494 11.9494 11.9496 11.9496 14.9814 14.9814 k = 0.2093 0.1208 0.3717 ( 2256 PWs) bands (ev): -1.5058 -1.5058 -1.5057 -1.5057 5.1393 5.1393 5.1397 5.1397 5.9716 5.9716 5.9724 5.9724 6.4586 6.4586 6.4595 6.4595 6.9599 6.9599 6.9603 6.9603 7.1094 7.1094 7.1099 7.1099 9.1289 9.1289 9.1294 9.1294 10.6958 10.6958 10.6960 10.6960 11.8871 11.8871 11.8873 11.8873 14.9333 14.9333 k = 0.2209 0.1276 0.3717 ( 2256 PWs) bands (ev): -1.4778 -1.4778 -1.4776 -1.4776 5.0929 5.0929 5.0933 5.0933 5.9722 5.9722 5.9730 5.9730 6.4666 6.4666 6.4674 6.4674 6.9569 6.9569 6.9573 6.9573 7.1145 7.1145 7.1151 7.1151 9.0828 9.0828 9.0833 9.0833 10.6620 10.6620 10.6622 10.6622 11.8283 11.8283 11.8285 11.8285 14.8893 14.8893 k = 0.2326 0.1343 0.3717 ( 2256 PWs) bands (ev): -1.4490 -1.4490 -1.4489 -1.4489 5.0471 5.0471 5.0475 5.0475 5.9728 5.9728 5.9735 5.9735 6.4737 6.4737 6.4746 6.4746 6.9542 6.9542 6.9546 6.9546 7.1199 7.1199 7.1205 7.1205 9.0264 9.0264 9.0269 9.0269 10.6377 10.6377 10.6380 10.6380 11.7735 11.7735 11.7736 11.7736 14.8493 14.8493 k = 0.2442 0.1410 0.3717 ( 2254 PWs) bands (ev): -1.4197 -1.4197 -1.4196 -1.4196 5.0022 5.0022 5.0025 5.0025 5.9734 5.9734 5.9741 5.9741 6.4800 6.4800 6.4809 6.4809 6.9520 6.9520 6.9524 6.9524 7.1257 7.1257 7.1263 7.1263 8.9609 8.9609 8.9614 8.9614 10.6217 10.6217 10.6220 10.6220 11.7229 11.7229 11.7230 11.7230 14.8134 14.8134 k = 0.2558 0.1477 0.3717 ( 2254 PWs) bands (ev): -1.3899 -1.3899 -1.3898 -1.3898 4.9582 4.9582 4.9585 4.9585 5.9739 5.9739 5.9746 5.9746 6.4855 6.4855 6.4864 6.4864 6.9503 6.9503 6.9506 6.9506 7.1317 7.1317 7.1324 7.1324 8.8878 8.8878 8.8884 8.8884 10.6123 10.6123 10.6125 10.6125 11.6771 11.6771 11.6772 11.6772 14.7815 14.7815 k = 0.2674 0.1544 0.3717 ( 2252 PWs) bands (ev): -1.3598 -1.3598 -1.3597 -1.3597 4.9153 4.9153 4.9156 4.9156 5.9744 5.9744 5.9751 5.9751 6.4902 6.4902 6.4910 6.4910 6.9491 6.9491 6.9495 6.9495 7.1381 7.1381 7.1388 7.1388 8.8089 8.8089 8.8094 8.8094 10.6074 10.6074 10.6077 10.6077 11.6364 11.6364 11.6366 11.6366 14.7537 14.7537 k = 0.2791 0.1611 0.3717 ( 2248 PWs) bands (ev): -1.3296 -1.3296 -1.3295 -1.3295 4.8736 4.8736 4.8739 4.8739 5.9747 5.9747 5.9755 5.9755 6.4940 6.4940 6.4948 6.4948 6.9485 6.9485 6.9489 6.9489 7.1448 7.1448 7.1455 7.1455 8.7259 8.7259 8.7264 8.7264 10.6053 10.6053 10.6056 10.6056 11.6014 11.6014 11.6015 11.6015 14.7298 14.7298 k = 0.2907 0.1678 0.3717 ( 2252 PWs) bands (ev): -1.2994 -1.2994 -1.2993 -1.2993 4.8333 4.8333 4.8335 4.8335 5.9750 5.9750 5.9758 5.9758 6.4969 6.4969 6.4977 6.4977 6.9486 6.9486 6.9490 6.9490 7.1518 7.1518 7.1525 7.1525 8.6402 8.6402 8.6407 8.6407 10.6043 10.6043 10.6045 10.6045 11.5722 11.5722 11.5723 11.5723 14.7097 14.7097 k = 0.3023 0.1745 0.3717 ( 2252 PWs) bands (ev): -1.2694 -1.2694 -1.2693 -1.2693 4.7944 4.7944 4.7947 4.7947 5.9752 5.9752 5.9760 5.9760 6.4989 6.4989 6.4997 6.4997 6.9494 6.9494 6.9498 6.9498 7.1591 7.1591 7.1599 7.1599 8.5533 8.5533 8.5537 8.5537 10.6029 10.6029 10.6031 10.6031 11.5492 11.5492 11.5493 11.5493 14.6934 14.6934 k = 0.3140 0.1813 0.3717 ( 2250 PWs) bands (ev): -1.2397 -1.2397 -1.2396 -1.2396 4.7572 4.7572 4.7574 4.7574 5.9754 5.9754 5.9761 5.9761 6.5000 6.5000 6.5008 6.5008 6.9510 6.9510 6.9513 6.9513 7.1667 7.1667 7.1674 7.1674 8.4663 8.4663 8.4668 8.4668 10.6000 10.6000 10.6003 10.6003 11.5323 11.5323 11.5325 11.5325 14.6807 14.6807 k = 0.3256 0.1880 0.3717 ( 2246 PWs) bands (ev): -1.2106 -1.2106 -1.2105 -1.2105 4.7216 4.7216 4.7218 4.7218 5.9755 5.9755 5.9762 5.9762 6.5002 6.5002 6.5010 6.5010 6.9534 6.9534 6.9537 6.9537 7.1745 7.1745 7.1753 7.1753 8.3803 8.3803 8.3808 8.3808 10.5951 10.5951 10.5954 10.5954 11.5215 11.5215 11.5216 11.5216 14.6715 14.6715 k = 0.3372 0.1947 0.3717 ( 2250 PWs) bands (ev): -1.1822 -1.1822 -1.1821 -1.1821 4.6878 4.6878 4.6879 4.6879 5.9754 5.9754 5.9762 5.9762 6.4996 6.4996 6.5004 6.5004 6.9565 6.9565 6.9569 6.9569 7.1825 7.1825 7.1833 7.1833 8.2960 8.2960 8.2965 8.2965 10.5878 10.5878 10.5881 10.5881 11.5161 11.5161 11.5162 11.5162 14.6655 14.6655 k = 0.3488 0.2014 0.3717 ( 2254 PWs) bands (ev): -1.1546 -1.1546 -1.1546 -1.1546 4.6558 4.6558 4.6560 4.6560 5.9754 5.9754 5.9761 5.9761 6.4982 6.4982 6.4990 6.4990 6.9605 6.9605 6.9609 6.9609 7.1906 7.1906 7.1914 7.1914 8.2142 8.2142 8.2147 8.2147 10.5782 10.5782 10.5785 10.5785 11.5156 11.5156 11.5157 11.5157 14.6626 14.6626 k = 0.3605 0.2081 0.3717 ( 2248 PWs) bands (ev): -1.1282 -1.1282 -1.1281 -1.1281 4.6258 4.6258 4.6260 4.6260 5.9753 5.9753 5.9761 5.9761 6.4962 6.4962 6.4969 6.4969 6.9653 6.9653 6.9657 6.9657 7.1989 7.1989 7.1998 7.1998 8.1356 8.1356 8.1361 8.1361 10.5666 10.5666 10.5669 10.5669 11.5191 11.5191 11.5193 11.5193 14.6624 14.6624 k = 0.3721 0.2148 0.3717 ( 2246 PWs) bands (ev): -1.1030 -1.1030 -1.1030 -1.1030 4.5979 4.5979 4.5981 4.5981 5.9751 5.9751 5.9759 5.9759 6.4935 6.4935 6.4942 6.4942 6.9708 6.9708 6.9713 6.9713 7.2073 7.2073 7.2082 7.2082 8.0607 8.0607 8.0612 8.0612 10.5534 10.5534 10.5536 10.5536 11.5259 11.5259 11.5261 11.5261 14.6648 14.6648 k = 0.3837 0.2215 0.3717 ( 2246 PWs) bands (ev): -1.0793 -1.0793 -1.0793 -1.0793 4.5721 4.5721 4.5723 4.5723 5.9749 5.9749 5.9757 5.9757 6.4903 6.4903 6.4910 6.4910 6.9771 6.9771 6.9776 6.9776 7.2157 7.2157 7.2166 7.2166 7.9898 7.9898 7.9903 7.9903 10.5391 10.5391 10.5394 10.5394 11.5350 11.5350 11.5352 11.5352 14.6692 14.6692 k = 0.3953 0.2283 0.3717 ( 2250 PWs) bands (ev): -1.0572 -1.0572 -1.0572 -1.0572 4.5485 4.5485 4.5487 4.5487 5.9747 5.9747 5.9755 5.9755 6.4867 6.4867 6.4874 6.4874 6.9838 6.9838 6.9844 6.9844 7.2240 7.2240 7.2249 7.2249 7.9234 7.9234 7.9239 7.9239 10.5244 10.5244 10.5247 10.5247 11.5455 11.5455 11.5457 11.5457 14.6753 14.6753 k = 0.4070 0.2350 0.3717 ( 2250 PWs) bands (ev): -1.0370 -1.0370 -1.0369 -1.0369 4.5272 4.5272 4.5274 4.5274 5.9744 5.9744 5.9753 5.9753 6.4828 6.4828 6.4836 6.4836 6.9910 6.9910 6.9916 6.9916 7.2324 7.2324 7.2333 7.2333 7.8619 7.8619 7.8624 7.8624 10.5099 10.5099 10.5101 10.5101 11.5568 11.5568 11.5570 11.5570 14.6827 14.6827 k = 0.4186 0.2417 0.3717 ( 2254 PWs) bands (ev): -1.0186 -1.0186 -1.0186 -1.0186 4.5082 4.5082 4.5084 4.5084 5.9742 5.9742 5.9750 5.9750 6.4789 6.4789 6.4797 6.4797 6.9983 6.9983 6.9991 6.9991 7.2406 7.2406 7.2415 7.2415 7.8055 7.8055 7.8061 7.8061 10.4959 10.4959 10.4962 10.4962 11.5681 11.5681 11.5684 11.5684 14.6909 14.6909 k = 0.4302 0.2484 0.3717 ( 2250 PWs) bands (ev): -1.0024 -1.0024 -1.0024 -1.0024 4.4916 4.4916 4.4918 4.4918 5.9740 5.9740 5.9749 5.9749 6.4752 6.4752 6.4760 6.4760 7.0057 7.0057 7.0066 7.0066 7.2487 7.2487 7.2496 7.2496 7.7548 7.7548 7.7555 7.7555 10.4829 10.4829 10.4832 10.4832 11.5790 11.5790 11.5793 11.5793 14.6994 14.6994 k = 0.4419 0.2551 0.3717 ( 2250 PWs) bands (ev): -0.9885 -0.9885 -0.9885 -0.9885 4.4775 4.4775 4.4777 4.4777 5.9738 5.9738 5.9747 5.9747 6.4716 6.4716 6.4725 6.4725 7.0128 7.0128 7.0137 7.0137 7.2565 7.2565 7.2575 7.2575 7.7100 7.7100 7.7108 7.7108 10.4714 10.4714 10.4717 10.4717 11.5889 11.5889 11.5892 11.5892 14.7076 14.7076 k = 0.4535 0.2618 0.3717 ( 2250 PWs) bands (ev): -0.9769 -0.9769 -0.9769 -0.9769 4.4659 4.4659 4.4661 4.4661 5.9737 5.9737 5.9745 5.9745 6.4685 6.4685 6.4694 6.4694 7.0192 7.0192 7.0202 7.0202 7.2638 7.2638 7.2648 7.2648 7.6718 7.6718 7.6727 7.6727 10.4616 10.4616 10.4618 10.4618 11.5974 11.5974 11.5977 11.5977 14.7152 14.7152 k = 0.4651 0.2685 0.3717 ( 2242 PWs) bands (ev): -0.9677 -0.9677 -0.9677 -0.9677 4.4568 4.4568 4.4570 4.4570 5.9736 5.9736 5.9744 5.9744 6.4659 6.4659 6.4668 6.4668 7.0247 7.0247 7.0258 7.0258 7.2703 7.2703 7.2714 7.2714 7.6409 7.6409 7.6419 7.6419 10.4537 10.4537 10.4539 10.4539 11.6044 11.6044 11.6047 11.6047 14.7216 14.7216 k = 0.4767 0.2752 0.3717 ( 2238 PWs) bands (ev): -0.9612 -0.9612 -0.9611 -0.9611 4.4503 4.4503 4.4505 4.4505 5.9735 5.9735 5.9743 5.9743 6.4640 6.4640 6.4649 6.4649 7.0290 7.0290 7.0301 7.0301 7.2756 7.2756 7.2767 7.2767 7.6180 7.6180 7.6190 7.6190 10.4479 10.4479 10.4482 10.4482 11.6095 11.6095 11.6098 11.6098 14.7265 14.7265 k = 0.4884 0.2820 0.3717 ( 2242 PWs) bands (ev): -0.9572 -0.9572 -0.9572 -0.9572 4.4464 4.4464 4.4466 4.4466 5.9734 5.9734 5.9743 5.9743 6.4628 6.4628 6.4637 6.4637 7.0316 7.0316 7.0328 7.0328 7.2789 7.2789 7.2801 7.2801 7.6037 7.6037 7.6049 7.6049 10.4444 10.4444 10.4447 10.4447 11.6126 11.6126 11.6129 11.6129 14.7296 14.7296 k = 0.5000 0.2887 0.3717 ( 2248 PWs) bands (ev): -0.9559 -0.9559 -0.9559 -0.9559 4.4450 4.4450 4.4453 4.4453 5.9733 5.9733 5.9742 5.9742 6.4624 6.4624 6.4633 6.4633 7.0324 7.0324 7.0336 7.0336 7.2801 7.2801 7.2813 7.2813 7.5989 7.5989 7.6000 7.6000 10.4432 10.4432 10.4435 10.4435 11.6136 11.6136 11.6140 11.6140 14.7306 14.7306 k = 0.5000 0.2887 0.3717 ( 2248 PWs) bands (ev): -0.9559 -0.9559 -0.9559 -0.9559 4.4450 4.4450 4.4453 4.4453 5.9733 5.9733 5.9742 5.9742 6.4624 6.4624 6.4633 6.4633 7.0324 7.0324 7.0336 7.0336 7.2801 7.2801 7.2813 7.2813 7.5989 7.5989 7.6000 7.6000 10.4432 10.4432 10.4435 10.4435 11.6136 11.6136 11.6140 11.6140 14.7306 14.7306 k = 0.4933 0.3002 0.3717 ( 2244 PWs) bands (ev): -0.9560 -0.9560 -0.9550 -0.9550 4.4430 4.4430 4.4498 4.4498 5.9690 5.9690 5.9771 5.9771 6.4622 6.4622 6.4631 6.4631 7.0297 7.0297 7.0359 7.0359 7.2681 7.2681 7.2943 7.2943 7.5940 7.5940 7.6050 7.6050 10.3994 10.3994 10.4412 10.4412 11.5999 11.5999 11.6764 11.6764 14.7240 14.7240 k = 0.4867 0.3118 0.3717 ( 2238 PWs) bands (ev): -0.9556 -0.9556 -0.9536 -0.9536 4.4432 4.4432 4.4568 4.4568 5.9626 5.9626 5.9789 5.9789 6.4615 6.4615 6.4625 6.4625 7.0261 7.0261 7.0379 7.0379 7.2568 7.2568 7.3087 7.3087 7.5889 7.5889 7.6108 7.6108 10.3200 10.3200 10.3921 10.3921 11.6354 11.6354 11.7770 11.7770 14.7239 14.7239 k = 0.4800 0.3233 0.3717 ( 2234 PWs) bands (ev): -0.9545 -0.9545 -0.9514 -0.9514 4.4457 4.4457 4.4663 4.4663 5.9545 5.9545 5.9793 5.9793 6.4604 6.4604 6.4614 6.4614 7.0223 7.0223 7.0391 7.0391 7.2466 7.2466 7.3238 7.3238 7.5840 7.5840 7.6168 7.6168 10.2176 10.2176 10.3054 10.3054 11.7105 11.7105 11.9031 11.9031 14.7307 14.7307 k = 0.4733 0.3349 0.3717 ( 2238 PWs) bands (ev): -0.9527 -0.9527 -0.9487 -0.9487 4.4504 4.4504 4.4783 4.4783 5.9446 5.9446 5.9786 5.9786 6.4587 6.4587 6.4597 6.4597 7.0182 7.0182 7.0391 7.0391 7.2375 7.2375 7.3390 7.3390 7.5796 7.5796 7.6231 7.6231 10.1018 10.1018 10.1940 10.1940 11.8123 11.8123 12.0450 12.0450 14.7445 14.7445 k = 0.4667 0.3464 0.3717 ( 2238 PWs) bands (ev): -0.9504 -0.9504 -0.9454 -0.9454 4.4573 4.4573 4.4928 4.4928 5.9332 5.9332 5.9768 5.9768 6.4565 6.4565 6.4574 6.4574 7.0141 7.0141 7.0380 7.0380 7.2296 7.2296 7.3541 7.3541 7.5761 7.5761 7.6298 7.6298 9.9791 9.9791 10.0682 10.0682 11.9301 11.9301 12.1960 12.1960 14.7654 14.7654 k = 0.4600 0.3580 0.3717 ( 2238 PWs) bands (ev): -0.9475 -0.9475 -0.9415 -0.9415 4.4662 4.4662 4.5097 4.5097 5.9200 5.9200 5.9742 5.9742 6.4536 6.4536 6.4546 6.4546 7.0101 7.0101 7.0357 7.0357 7.2226 7.2226 7.3682 7.3682 7.5739 7.5739 7.6370 7.6370 9.8535 9.8535 9.9349 9.9349 12.0566 12.0566 12.3514 12.3514 14.7938 14.7938 k = 0.4533 0.3695 0.3717 ( 2246 PWs) bands (ev): -0.9440 -0.9440 -0.9372 -0.9372 4.4769 4.4769 4.5289 4.5289 5.9053 5.9053 5.9711 5.9711 6.4496 6.4496 6.4511 6.4511 7.0060 7.0060 7.0322 7.0322 7.2162 7.2162 7.3807 7.3807 7.5738 7.5738 7.6450 7.6450 9.7279 9.7279 9.7985 9.7985 12.1869 12.1869 12.5082 12.5082 14.8300 14.8300 k = 0.4467 0.3811 0.3717 ( 2258 PWs) bands (ev): -0.9401 -0.9401 -0.9323 -0.9323 4.4894 4.4894 4.5506 4.5506 5.8890 5.8890 5.9676 5.9676 6.4446 6.4446 6.4471 6.4471 7.0020 7.0020 7.0276 7.0276 7.2103 7.2103 7.3905 7.3905 7.5766 7.5766 7.6537 7.6537 9.6042 9.6042 9.6619 9.6619 12.3176 12.3176 12.6636 12.6636 14.8745 14.8745 k = 0.4400 0.3926 0.3717 ( 2258 PWs) bands (ev): -0.9357 -0.9357 -0.9270 -0.9270 4.5035 4.5035 4.5745 4.5745 5.8712 5.8712 5.9642 5.9642 6.4384 6.4384 6.4423 6.4423 6.9981 6.9981 7.0221 7.0221 7.2044 7.2044 7.3968 7.3968 7.5832 7.5832 7.6633 7.6633 9.4839 9.4839 9.5272 9.5272 12.4464 12.4464 12.8155 12.8155 14.9276 14.9276 k = 0.4333 0.4041 0.3717 ( 2258 PWs) bands (ev): -0.9309 -0.9309 -0.9213 -0.9213 4.5189 4.5189 4.6006 4.6006 5.8519 5.8519 5.9609 5.9609 6.4309 6.4309 6.4368 6.4368 6.9942 6.9942 7.0158 7.0158 7.1983 7.1983 7.3989 7.3989 7.5941 7.5941 7.6739 7.6739 9.3681 9.3681 9.3958 9.3958 12.5715 12.5715 12.9620 12.9620 14.9898 14.9898 k = 0.4267 0.4157 0.3717 ( 2250 PWs) bands (ev): -0.9257 -0.9257 -0.9154 -0.9154 4.5354 4.5354 4.6288 4.6288 5.8312 5.8312 5.9583 5.9583 6.4219 6.4219 6.4304 6.4304 6.9906 6.9906 7.0090 7.0090 7.1917 7.1917 7.3970 7.3970 7.6092 7.6092 7.6855 7.6855 9.2576 9.2576 9.2687 9.2687 12.6915 12.6915 13.1015 13.1015 15.0613 15.0613 k = 0.4200 0.4272 0.3717 ( 2254 PWs) bands (ev): -0.9203 -0.9203 -0.9092 -0.9092 4.5528 4.5528 4.6588 4.6588 5.8090 5.8090 5.9563 5.9563 6.4114 6.4114 6.4231 6.4231 6.9870 6.9870 7.0019 7.0019 7.1843 7.1843 7.3912 7.3912 7.6278 7.6278 7.6980 7.6980 9.1469 9.1469 9.1532 9.1532 12.8053 12.8053 13.2327 13.2327 15.1420 15.1420 k = 0.4133 0.4388 0.3717 ( 2260 PWs) bands (ev): -0.9147 -0.9147 -0.9028 -0.9028 4.5707 4.5707 4.6907 4.6907 5.7855 5.7855 5.9555 5.9555 6.3991 6.3991 6.4148 6.4148 6.9835 6.9835 6.9945 6.9945 7.1762 7.1762 7.3825 7.3825 7.6494 7.6494 7.7113 7.7113 9.0311 9.0311 9.0554 9.0554 12.9122 12.9122 13.3545 13.3545 15.2317 15.2317 k = 0.4067 0.4503 0.3717 ( 2264 PWs) bands (ev): -0.9090 -0.9090 -0.8964 -0.8964 4.5890 4.5890 4.7240 4.7240 5.7607 5.7607 5.9561 5.9561 6.3850 6.3850 6.4056 6.4056 6.9801 6.9801 6.9872 6.9872 7.1674 7.1674 7.3716 7.3716 7.6733 7.6733 7.7255 7.7255 8.9219 8.9219 8.9647 8.9647 13.0115 13.0115 13.4662 13.4662 15.3296 15.3296 k = 0.4000 0.4619 0.3717 ( 2264 PWs) bands (ev): -0.9032 -0.9032 -0.8900 -0.8900 4.6071 4.6071 4.7587 4.7587 5.7347 5.7347 5.9583 5.9583 6.3690 6.3690 6.3958 6.3958 6.9769 6.9769 6.9802 6.9802 7.1579 7.1579 7.3590 7.3590 7.6988 7.6988 7.7401 7.7401 8.8198 8.8198 8.8815 8.8815 13.1030 13.1030 13.5673 13.5673 15.4345 15.4345 k = 0.3933 0.4734 0.3717 ( 2268 PWs) bands (ev): -0.8975 -0.8975 -0.8836 -0.8836 4.6249 4.6249 4.7942 4.7942 5.7075 5.7075 5.9626 5.9626 6.3510 6.3510 6.3853 6.3853 6.9734 6.9734 6.9740 6.9740 7.1480 7.1480 7.3454 7.3454 7.7253 7.7253 7.7550 7.7550 8.7250 8.7250 8.8060 8.8060 13.1863 13.1863 13.6580 13.6580 15.5447 15.5447 k = 0.3867 0.4850 0.3717 ( 2268 PWs) bands (ev): -0.8919 -0.8919 -0.8775 -0.8775 4.6418 4.6418 4.8302 4.8302 5.6795 5.6795 5.9691 5.9691 6.3309 6.3309 6.3744 6.3744 6.9675 6.9675 6.9711 6.9711 7.1378 7.1378 7.3313 7.3313 7.7524 7.7524 7.7698 7.7698 8.6381 8.6381 8.7384 8.7384 13.2614 13.2614 13.7384 13.7384 15.6580 15.6580 k = 0.3800 0.4965 0.3717 ( 2264 PWs) bands (ev): -0.8866 -0.8866 -0.8717 -0.8717 4.6576 4.6576 4.8662 4.8662 5.6510 5.6510 5.9781 5.9781 6.3088 6.3088 6.3635 6.3635 6.9623 6.9623 6.9686 6.9686 7.1277 7.1277 7.3172 7.3172 7.7797 7.7797 7.7842 7.7842 8.5594 8.5594 8.6789 8.6789 13.3282 13.3282 13.8087 13.8087 15.7721 15.7721 k = 0.3733 0.5081 0.3717 ( 2260 PWs) bands (ev): -0.8816 -0.8816 -0.8663 -0.8663 4.6720 4.6720 4.9015 4.9015 5.6225 5.6225 5.9898 5.9898 6.2848 6.2848 6.3529 6.3529 6.9578 6.9578 6.9664 6.9664 7.1178 7.1178 7.3036 7.3036 7.7976 7.7976 7.8064 7.8064 8.4891 8.4891 8.6276 8.6276 13.3865 13.3865 13.8695 13.8695 15.8841 15.8841 k = 0.3667 0.5196 0.3717 ( 2256 PWs) bands (ev): -0.8771 -0.8771 -0.8614 -0.8614 4.6845 4.6845 4.9351 4.9351 5.5946 5.5946 6.0043 6.0043 6.2592 6.2592 6.3429 6.3429 6.9543 6.9543 6.9645 6.9645 7.1085 7.1085 7.2911 7.2911 7.8098 7.8098 7.8319 7.8319 8.4277 8.4277 8.5845 8.5845 13.4363 13.4363 13.9209 13.9209 15.9909 15.9909 k = 0.3600 0.5312 0.3717 ( 2260 PWs) bands (ev): -0.8732 -0.8732 -0.8572 -0.8572 4.6950 4.6950 4.9659 4.9659 5.5686 5.5686 6.0216 6.0216 6.2321 6.2321 6.3340 6.3340 6.9517 6.9517 6.9630 6.9630 7.1001 7.1001 7.2799 7.2799 7.8201 7.8201 7.8551 7.8551 8.3757 8.3757 8.5496 8.5496 13.4774 13.4774 13.9632 13.9632 16.0889 16.0889 k = 0.3533 0.5427 0.3717 ( 2262 PWs) bands (ev): -0.8699 -0.8699 -0.8537 -0.8537 4.7032 4.7032 4.9925 4.9925 5.5457 5.5457 6.0417 6.0417 6.2040 6.2040 6.3265 6.3265 6.9499 6.9499 6.9618 6.9618 7.0930 7.0930 7.2707 7.2707 7.8283 7.8283 7.8751 7.8751 8.3339 8.3339 8.5229 8.5229 13.5097 13.5097 13.9964 13.9964 16.1467 16.1467 k = 0.3467 0.5543 0.3717 ( 2258 PWs) bands (ev): -0.8675 -0.8675 -0.8511 -0.8511 4.7091 4.7091 5.0132 5.0132 5.5276 5.5276 6.0646 6.0646 6.1753 6.1753 6.3208 6.3208 6.9490 6.9490 6.9610 6.9610 7.0874 7.0874 7.2637 7.2637 7.8342 7.8342 7.8905 7.8905 8.3034 8.3034 8.5043 8.5043 13.5330 13.5330 14.0203 14.0203 16.1708 16.1708 k = 0.3400 0.5658 0.3717 ( 2262 PWs) bands (ev): -0.8659 -0.8659 -0.8494 -0.8494 4.7126 4.7126 5.0264 5.0264 5.5159 5.5159 6.0899 6.0899 6.1464 6.1464 6.3172 6.3172 6.9486 6.9486 6.9606 6.9606 7.0837 7.0837 7.2593 7.2593 7.8376 7.8376 7.8999 7.8999 8.2849 8.2849 8.4934 8.4934 13.5471 13.5471 14.0349 14.0349 16.1835 16.1835 k = 0.3333 0.5774 0.3717 ( 2262 PWs) bands (ev): -0.8654 -0.8654 -0.8488 -0.8488 4.7137 4.7137 5.0309 5.0309 5.5119 5.5119 6.1147 6.1147 6.1203 6.1203 6.3160 6.3160 6.9486 6.9486 6.9605 6.9605 7.0824 7.0824 7.2578 7.2578 7.8386 7.8386 7.9030 7.9030 8.2789 8.2789 8.4899 8.4899 13.5519 13.5519 14.0398 14.0398 16.1872 16.1872 k = 0.3333 0.5774 0.3717 ( 2262 PWs) bands (ev): -0.8654 -0.8654 -0.8488 -0.8488 4.7137 4.7137 5.0309 5.0309 5.5119 5.5119 6.1147 6.1147 6.1203 6.1203 6.3160 6.3160 6.9486 6.9486 6.9605 6.9605 7.0824 7.0824 7.2578 7.2578 7.8386 7.8386 7.9030 7.9030 8.2789 8.2789 8.4899 8.4899 13.5519 13.5519 14.0398 14.0398 16.1872 16.1872 k = 0.3267 0.5658 0.3717 ( 2262 PWs) bands (ev): -0.8659 -0.8659 -0.8494 -0.8494 4.7126 4.7126 5.0265 5.0265 5.5158 5.5158 6.0894 6.0894 6.1469 6.1469 6.3173 6.3173 6.9485 6.9485 6.9606 6.9606 7.0838 7.0838 7.2593 7.2593 7.8377 7.8377 7.9004 7.9004 8.2845 8.2845 8.4932 8.4932 13.5471 13.5471 14.0348 14.0348 16.1844 16.1844 k = 0.3200 0.5543 0.3717 ( 2258 PWs) bands (ev): -0.8677 -0.8677 -0.8513 -0.8513 4.7096 4.7096 5.0142 5.0142 5.5268 5.5268 6.0626 6.0626 6.1772 6.1772 6.3211 6.3211 6.9483 6.9483 6.9608 6.9608 7.0883 7.0883 7.2640 7.2640 7.8354 7.8354 7.8939 7.8939 8.2999 8.2999 8.5027 8.5027 13.5329 13.5329 14.0199 14.0199 16.1776 16.1776 k = 0.3133 0.5427 0.3717 ( 2260 PWs) bands (ev): -0.8708 -0.8708 -0.8546 -0.8546 4.7049 4.7049 4.9956 4.9956 5.5434 5.5434 6.0371 6.0371 6.2083 6.2083 6.3274 6.3274 6.9475 6.9475 6.9611 6.9611 7.0960 7.0960 7.2716 7.2716 7.8322 7.8322 7.8857 7.8857 8.3230 8.3230 8.5177 8.5177 13.5092 13.5092 13.9950 13.9950 16.1689 16.1689 k = 0.3067 0.5312 0.3717 ( 2260 PWs) bands (ev): -0.8753 -0.8753 -0.8594 -0.8594 4.6990 4.6990 4.9726 4.9726 5.5638 5.5638 6.0134 6.0134 6.2394 6.2394 6.3361 6.3361 6.9463 6.9463 6.9614 6.9614 7.1070 7.1070 7.2819 7.2819 7.8291 7.8291 7.8781 7.8781 8.3521 8.3521 8.5376 8.5376 13.4765 13.4765 13.9603 13.9603 16.1597 16.1597 k = 0.3000 0.5196 0.3717 ( 2260 PWs) bands (ev): -0.8813 -0.8813 -0.8656 -0.8656 4.6921 4.6921 4.9472 4.9472 5.5863 5.5863 5.9916 5.9916 6.2701 6.2701 6.3468 6.3468 6.9447 6.9447 6.9617 6.9617 7.1209 7.1209 7.2942 7.2942 7.8269 7.8269 7.8733 7.8733 8.3857 8.3857 8.5617 8.5617 13.4351 13.4351 13.9165 13.9165 16.1493 16.1493 k = 0.2933 0.5081 0.3717 ( 2256 PWs) bands (ev): -0.8889 -0.8889 -0.8735 -0.8735 4.6848 4.6848 4.9209 4.9209 5.6098 5.6098 5.9719 5.9719 6.2998 6.2998 6.3593 6.3593 6.9428 6.9428 6.9618 6.9618 7.1372 7.1372 7.3074 7.3074 7.8268 7.8268 7.8731 7.8731 8.4231 8.4231 8.5896 8.5896 13.3855 13.3855 13.8641 13.8641 16.1159 16.1159 k = 0.2867 0.4965 0.3717 ( 2260 PWs) bands (ev): -0.8980 -0.8980 -0.8831 -0.8831 4.6775 4.6775 4.8946 4.8946 5.6333 5.6333 5.9543 5.9543 6.3280 6.3280 6.3731 6.3731 6.9407 6.9407 6.9618 6.9618 7.1552 7.1552 7.3205 7.3205 7.8297 7.8297 7.8794 7.8794 8.4635 8.4635 8.6208 8.6208 13.3284 13.3284 13.8040 13.8040 16.0845 16.0845 k = 0.2800 0.4850 0.3717 ( 2254 PWs) bands (ev): -0.9087 -0.9087 -0.8943 -0.8943 4.6707 4.6707 4.8696 4.8696 5.6563 5.6563 5.9390 5.9390 6.3545 6.3545 6.3878 6.3878 6.9386 6.9386 6.9618 6.9618 7.1739 7.1739 7.3318 7.3318 7.8370 7.8370 7.8938 7.8938 8.5067 8.5067 8.6549 8.6549 13.2646 13.2646 13.7372 13.7372 16.0549 16.0549 k = 0.2733 0.4734 0.3717 ( 2254 PWs) bands (ev): -0.9211 -0.9211 -0.9072 -0.9072 4.6646 4.6646 4.8463 4.8463 5.6784 5.6784 5.9258 5.9258 6.3789 6.3789 6.4028 6.4028 6.9366 6.9366 6.9615 6.9615 7.1923 7.1923 7.3401 7.3401 7.8499 7.8499 7.9175 7.9175 8.5525 8.5525 8.6917 8.6917 13.1948 13.1948 13.6647 13.6647 16.0262 16.0262 k = 0.2667 0.4619 0.3717 ( 2254 PWs) bands (ev): -0.9352 -0.9352 -0.9218 -0.9218 4.6598 4.6598 4.8254 4.8254 5.6995 5.6995 5.9147 5.9147 6.4011 6.4011 6.4178 6.4178 6.9347 6.9347 6.9612 6.9612 7.2093 7.2093 7.3446 7.3446 7.8697 7.8697 7.9512 7.9512 8.6009 8.6009 8.7308 8.7308 13.1200 13.1200 13.5876 13.5876 15.9975 15.9975 k = 0.2600 0.4503 0.3717 ( 2262 PWs) bands (ev): -0.9509 -0.9509 -0.9381 -0.9381 4.6566 4.6566 4.8072 4.8072 5.7194 5.7194 5.9055 5.9055 6.4211 6.4211 6.4322 6.4322 6.9331 6.9331 6.9607 6.9607 7.2236 7.2236 7.3449 7.3449 7.8974 7.8974 7.9948 7.9948 8.6520 8.6520 8.7722 8.7722 13.0408 13.0408 13.5068 13.5068 15.9682 15.9682 k = 0.2533 0.4388 0.3717 ( 2266 PWs) bands (ev): -0.9683 -0.9683 -0.9561 -0.9561 4.6553 4.6553 4.7921 4.7921 5.7384 5.7384 5.8983 5.8983 6.4390 6.4390 6.4459 6.4459 6.9318 6.9318 6.9602 6.9602 7.2347 7.2347 7.3412 7.3412 7.9337 7.9337 8.0475 8.0475 8.7059 8.7059 8.8158 8.8158 12.9581 12.9581 13.4234 13.4234 15.9376 15.9376 k = 0.2467 0.4272 0.3717 ( 2258 PWs) bands (ev): -0.9872 -0.9872 -0.9757 -0.9757 4.6561 4.6561 4.7803 4.7803 5.7563 5.7563 5.8929 5.8929 6.4547 6.4547 6.4586 6.4586 6.9309 6.9309 6.9596 6.9596 7.2420 7.2420 7.3342 7.3342 7.9790 7.9790 8.1081 8.1081 8.7631 8.7631 8.8614 8.8614 12.8727 12.8727 13.3382 13.3382 15.9052 15.9052 k = 0.2400 0.4157 0.3717 ( 2260 PWs) bands (ev): -1.0077 -1.0077 -0.9968 -0.9968 4.6593 4.6593 4.7720 4.7720 5.7732 5.7732 5.8891 5.8891 6.4685 6.4685 6.4700 6.4700 6.9303 6.9303 6.9590 6.9590 7.2454 7.2454 7.3244 7.3244 8.0327 8.0327 8.1752 8.1752 8.8237 8.8237 8.9090 8.9090 12.7853 12.7853 13.2521 13.2521 15.8711 15.8711 k = 0.2333 0.4041 0.3717 ( 2262 PWs) bands (ev): -1.0297 -1.0297 -1.0194 -1.0194 4.6651 4.6651 4.7672 4.7672 5.7893 5.7893 5.8868 5.8868 6.4799 6.4799 6.4806 6.4806 6.9302 6.9302 6.9582 6.9582 7.2454 7.2454 7.3125 7.3125 8.0945 8.0945 8.2470 8.2470 8.8883 8.8883 8.9585 8.9585 12.6966 12.6966 13.1659 13.1659 15.8351 15.8351 k = 0.2267 0.3926 0.3717 ( 2262 PWs) bands (ev): -1.0530 -1.0530 -1.0433 -1.0433 4.6735 4.6735 4.7660 4.7660 5.8046 5.8046 5.8858 5.8858 6.4886 6.4886 6.4906 6.4906 6.9305 6.9305 6.9575 6.9575 7.2423 7.2423 7.2991 7.2991 8.1632 8.1632 8.3222 8.3222 8.9575 8.9575 9.0099 9.0099 12.6072 12.6072 13.0803 13.0803 15.7974 15.7974 k = 0.2200 0.3811 0.3717 ( 2266 PWs) bands (ev): -1.0775 -1.0775 -1.0686 -1.0686 4.6847 4.6847 4.7684 4.7684 5.8191 5.8191 5.8861 5.8861 6.4958 6.4958 6.4991 6.4991 6.9312 6.9312 6.9567 6.9567 7.2367 7.2367 7.2848 7.2848 8.2379 8.2379 8.3991 8.3991 9.0316 9.0316 9.0631 9.0631 12.5179 12.5179 12.9960 12.9960 15.7585 15.7585 k = 0.2133 0.3695 0.3717 ( 2262 PWs) bands (ev): -1.1033 -1.1033 -1.0950 -1.0950 4.6988 4.6988 4.7744 4.7744 5.8329 5.8329 5.8874 5.8874 6.5016 6.5016 6.5061 6.5061 6.9323 6.9323 6.9558 6.9558 7.2293 7.2293 7.2701 7.2701 8.3174 8.3174 8.4765 8.4765 9.1115 9.1115 9.1184 9.1184 12.4293 12.4293 12.9137 12.9137 15.7187 15.7187 k = 0.2067 0.3580 0.3717 ( 2258 PWs) bands (ev): -1.1300 -1.1300 -1.1224 -1.1224 4.7156 4.7156 4.7839 4.7839 5.8461 5.8461 5.8896 5.8896 6.5058 6.5058 6.5116 6.5116 6.9338 6.9338 6.9549 6.9549 7.2204 7.2204 7.2551 7.2551 8.4006 8.4006 8.5529 8.5529 9.1758 9.1758 9.1973 9.1973 12.3419 12.3419 12.8341 12.8341 15.6785 15.6785 k = 0.2000 0.3464 0.3717 ( 2262 PWs) bands (ev): -1.1577 -1.1577 -1.1507 -1.1507 4.7353 4.7353 4.7969 4.7969 5.8586 5.8586 5.8926 5.8926 6.5087 6.5087 6.5157 6.5157 6.9356 6.9356 6.9539 6.9539 7.2105 7.2105 7.2403 7.2403 8.4861 8.4861 8.6275 8.6275 9.2354 9.2354 9.2894 9.2894 12.2565 12.2565 12.7578 12.7578 15.6383 15.6383 k = 0.1933 0.3349 0.3717 ( 2262 PWs) bands (ev): -1.1862 -1.1862 -1.1798 -1.1798 4.7578 4.7578 4.8132 4.8132 5.8704 5.8704 5.8963 5.8963 6.5103 6.5103 6.5185 6.5185 6.9378 6.9378 6.9530 6.9530 7.2000 7.2000 7.2258 7.2258 8.5729 8.5729 8.6993 8.6993 9.2975 9.2975 9.3878 9.3878 12.1737 12.1737 12.6854 12.6854 15.5986 15.5986 k = 0.1867 0.3233 0.3717 ( 2262 PWs) bands (ev): -1.2153 -1.2153 -1.2095 -1.2095 4.7829 4.7829 4.8326 4.8326 5.8816 5.8816 5.9004 5.9004 6.5105 6.5105 6.5201 6.5201 6.9402 6.9402 6.9520 6.9520 7.1892 7.1892 7.2120 7.2120 8.6594 8.6594 8.7678 8.7678 9.3625 9.3625 9.4922 9.4922 12.0942 12.0942 12.6177 12.6177 15.5599 15.5599 k = 0.1800 0.3118 0.3717 ( 2258 PWs) bands (ev): -1.2449 -1.2449 -1.2396 -1.2396 4.8106 4.8106 4.8552 4.8552 5.8922 5.8922 5.9049 5.9049 6.5096 6.5096 6.5204 6.5204 6.9430 6.9430 6.9511 6.9511 7.1785 7.1785 7.1988 7.1988 8.7443 8.7443 8.8326 8.8326 9.4308 9.4308 9.6021 9.6021 12.0188 12.0188 12.5553 12.5553 15.5226 15.5226 k = 0.1733 0.3002 0.3717 ( 2250 PWs) bands (ev): -1.2748 -1.2748 -1.2701 -1.2701 4.8408 4.8408 4.8806 4.8806 5.9020 5.9020 5.9097 5.9097 6.5075 6.5075 6.5196 6.5196 6.9459 6.9459 6.9503 6.9503 7.1679 7.1679 7.1865 7.1865 8.8261 8.8261 8.8935 8.8935 9.5029 9.5029 9.7169 9.7169 11.9483 11.9483 12.4988 12.4988 15.4872 15.4872 k = 0.1667 0.2887 0.3717 ( 2252 PWs) bands (ev): -1.3050 -1.3050 -1.3007 -1.3007 4.8733 4.8733 4.9087 4.9087 5.9111 5.9111 5.9146 5.9146 6.5044 6.5044 6.5175 6.5175 6.9489 6.9489 6.9497 6.9497 7.1577 7.1577 7.1751 7.1751 8.9030 8.9030 8.9502 8.9502 9.5796 9.5796 9.8357 9.8357 11.8837 11.8837 12.4488 12.4488 15.4541 15.4541 k = 0.1600 0.2771 0.3717 ( 2252 PWs) bands (ev): -1.3352 -1.3352 -1.3314 -1.3314 4.9080 4.9080 4.9394 4.9394 5.9193 5.9193 5.9197 5.9197 6.5001 6.5001 6.5142 6.5142 6.9492 6.9492 6.9521 6.9521 7.1480 7.1480 7.1645 7.1645 8.9737 8.9737 9.0026 9.0026 9.6614 9.6614 9.9576 9.9576 11.8260 11.8260 12.4061 12.4061 15.4238 15.4238 k = 0.1533 0.2656 0.3717 ( 2260 PWs) bands (ev): -1.3653 -1.3653 -1.3619 -1.3619 4.9448 4.9448 4.9724 4.9724 5.9244 5.9244 5.9272 5.9272 6.4950 6.4950 6.5098 6.5098 6.9490 6.9490 6.9554 6.9554 7.1387 7.1387 7.1547 7.1547 9.0369 9.0369 9.0502 9.0502 9.7485 9.7485 10.0815 10.0815 11.7763 11.7763 12.3710 12.3710 15.3966 15.3966 k = 0.1467 0.2540 0.3717 ( 2264 PWs) bands (ev): -1.3952 -1.3952 -1.3922 -1.3922 4.9834 4.9834 5.0076 5.0076 5.9292 5.9292 5.9342 5.9342 6.4889 6.4889 6.5043 6.5043 6.9492 6.9492 6.9588 6.9588 7.1302 7.1302 7.1459 7.1459 9.0916 9.0916 9.0928 9.0928 9.8413 9.8413 10.2064 10.2064 11.7358 11.7358 12.3441 12.3441 15.3729 15.3729 k = 0.1400 0.2425 0.3717 ( 2264 PWs) bands (ev): -1.4247 -1.4247 -1.4221 -1.4221 5.0236 5.0236 5.0447 5.0447 5.9337 5.9337 5.9404 5.9404 6.4821 6.4821 6.4978 6.4978 6.9499 6.9499 6.9622 6.9622 7.1223 7.1223 7.1379 7.1379 9.1300 9.1300 9.1374 9.1374 9.9394 9.9394 10.3311 10.3311 11.7061 11.7061 12.3257 12.3257 15.3532 15.3532 k = 0.1333 0.2309 0.3717 ( 2262 PWs) bands (ev): -1.4537 -1.4537 -1.4515 -1.4515 5.0654 5.0654 5.0835 5.0835 5.9380 5.9380 5.9459 5.9459 6.4745 6.4745 6.4903 6.4903 6.9510 6.9510 6.9657 6.9657 7.1150 7.1150 7.1306 7.1306 9.1614 9.1614 9.1740 9.1740 10.0424 10.0424 10.4540 10.4540 11.6885 11.6885 12.3158 12.3158 15.3379 15.3379 k = 0.1267 0.2194 0.3717 ( 2270 PWs) bands (ev): -1.4821 -1.4821 -1.4802 -1.4802 5.1083 5.1083 5.1239 5.1239 5.9420 5.9420 5.9507 5.9507 6.4662 6.4662 6.4818 6.4818 6.9525 6.9525 6.9691 6.9691 7.1084 7.1084 7.1239 7.1239 9.1867 9.1867 9.2016 9.2016 10.1495 10.1495 10.5736 10.5736 11.6847 11.6847 12.3146 12.3146 15.3273 15.3273 k = 0.1200 0.2078 0.3717 ( 2266 PWs) bands (ev): -1.5098 -1.5098 -1.5082 -1.5082 5.1524 5.1524 5.1655 5.1655 5.9458 5.9458 5.9549 5.9549 6.4573 6.4573 6.4725 6.4725 6.9546 6.9546 6.9726 6.9726 7.1024 7.1024 7.1179 7.1179 9.2058 9.2058 9.2208 9.2208 10.2602 10.2602 10.6883 10.6883 11.6962 11.6962 12.3217 12.3217 15.3219 15.3219 k = 0.1133 0.1963 0.3717 ( 2266 PWs) bands (ev): -1.5366 -1.5366 -1.5352 -1.5352 5.1972 5.1972 5.2082 5.2082 5.9492 5.9492 5.9585 5.9585 6.4478 6.4478 6.4623 6.4623 6.9573 6.9573 6.9760 6.9760 7.0970 7.0970 7.1123 7.1123 9.2184 9.2184 9.2321 9.2321 10.3734 10.3734 10.7964 10.7964 11.7243 11.7243 12.3368 12.3368 15.3219 15.3219 k = 0.1067 0.1848 0.3717 ( 2266 PWs) bands (ev): -1.5624 -1.5624 -1.5613 -1.5613 5.2426 5.2426 5.2517 5.2517 5.9524 5.9524 5.9616 5.9616 6.4376 6.4376 6.4513 6.4513 6.9604 6.9604 6.9794 6.9794 7.0922 7.0922 7.1071 7.1071 9.2247 9.2247 9.2363 9.2363 10.4884 10.4884 10.8967 10.8967 11.7695 11.7695 12.3592 12.3592 15.3277 15.3277 k = 0.1000 0.1732 0.3717 ( 2262 PWs) bands (ev): -1.5872 -1.5872 -1.5863 -1.5863 5.2883 5.2883 5.2956 5.2956 5.9554 5.9554 5.9643 5.9643 6.4269 6.4269 6.4395 6.4395 6.9639 6.9639 6.9828 6.9828 7.0878 7.0878 7.1022 7.1022 9.2251 9.2251 9.2341 9.2341 10.6042 10.6042 10.9885 10.9885 11.8315 11.8315 12.3883 12.3883 15.3394 15.3394 k = 0.0933 0.1617 0.3717 ( 2266 PWs) bands (ev): -1.6109 -1.6109 -1.6101 -1.6101 5.3339 5.3339 5.3397 5.3397 5.9581 5.9581 5.9667 5.9667 6.4155 6.4155 6.4270 6.4270 6.9679 6.9679 6.9861 6.9861 7.0838 7.0838 7.0975 7.0975 9.2199 9.2199 9.2266 9.2266 10.7201 10.7201 11.0723 11.0723 11.9087 11.9087 12.4231 12.4231 15.3570 15.3570 k = 0.0867 0.1501 0.3717 ( 2266 PWs) bands (ev): -1.6332 -1.6332 -1.6326 -1.6326 5.3793 5.3793 5.3838 5.3838 5.9609 5.9609 5.9688 5.9688 6.4035 6.4035 6.4138 6.4138 6.9722 6.9722 6.9894 6.9894 7.0801 7.0801 7.0930 7.0930 9.2100 9.2100 9.2146 9.2146 10.8352 10.8352 11.1490 11.1490 11.9986 11.9986 12.4629 12.4629 15.3800 15.3800 k = 0.0800 0.1386 0.3717 ( 2274 PWs) bands (ev): -1.6543 -1.6543 -1.6538 -1.6538 5.4239 5.4239 5.4273 5.4273 5.9637 5.9637 5.9709 5.9709 6.3907 6.3907 6.3998 6.3998 6.9769 6.9769 6.9927 6.9927 7.0767 7.0767 7.0886 7.0886 9.1962 9.1962 9.1990 9.1990 10.9483 10.9483 11.2202 11.2202 12.0979 12.0979 12.5067 12.5067 15.4076 15.4076 k = 0.0733 0.1270 0.3717 ( 2278 PWs) bands (ev): -1.6739 -1.6739 -1.6735 -1.6735 5.4676 5.4676 5.4700 5.4700 5.9667 5.9667 5.9732 5.9732 6.3774 6.3774 6.3852 6.3852 6.9817 6.9817 6.9960 6.9960 7.0735 7.0735 7.0843 7.0843 9.1793 9.1793 9.1808 9.1808 11.0584 11.0584 11.2870 11.2870 12.2033 12.2033 12.5539 12.5539 15.4375 15.4375 k = 0.0667 0.1155 0.3717 ( 2278 PWs) bands (ev): -1.6921 -1.6921 -1.6918 -1.6918 5.5098 5.5098 5.5115 5.5115 5.9701 5.9701 5.9758 5.9758 6.3634 6.3634 6.3699 6.3699 6.9868 6.9868 6.9993 6.9993 7.0704 7.0704 7.0801 7.0801 9.1603 9.1603 9.1609 9.1609 11.1642 11.1642 11.3504 11.3504 12.3119 12.3119 12.6036 12.6036 15.4662 15.4662 k = 0.0600 0.1039 0.3717 ( 2278 PWs) bands (ev): -1.7087 -1.7087 -1.7084 -1.7084 5.5501 5.5501 5.5512 5.5512 5.9741 5.9741 5.9790 5.9790 6.3486 6.3486 6.3540 6.3540 6.9920 6.9920 7.0026 7.0026 7.0675 7.0675 7.0758 7.0758 9.1400 9.1400 9.1402 9.1402 11.2646 11.2646 11.4106 11.4106 12.4207 12.4207 12.6552 12.6552 15.4876 15.4876 k = 0.0533 0.0924 0.3717 ( 2286 PWs) bands (ev): -1.7237 -1.7237 -1.7235 -1.7235 5.5878 5.5878 5.5886 5.5886 5.9790 5.9790 5.9830 5.9830 6.3332 6.3332 6.3375 6.3375 6.9972 6.9972 7.0060 7.0060 7.0645 7.0645 7.0716 7.0716 9.1192 9.1192 9.1195 9.1195 11.3581 11.3581 11.4676 11.4676 12.5274 12.5274 12.7081 12.7081 15.4946 15.4946 k = 0.0467 0.0808 0.3717 ( 2286 PWs) bands (ev): -1.7371 -1.7371 -1.7369 -1.7369 5.6226 5.6226 5.6232 5.6232 5.9848 5.9848 5.9881 5.9881 6.3174 6.3174 6.3206 6.3206 7.0025 7.0025 7.0094 7.0094 7.0616 7.0616 7.0673 7.0673 9.0990 9.0990 9.0994 9.0994 11.4432 11.4432 11.5212 11.5212 12.6295 12.6295 12.7617 12.7617 15.4828 15.4828 k = 0.0400 0.0693 0.3717 ( 2290 PWs) bands (ev): -1.7488 -1.7488 -1.7486 -1.7486 5.6537 5.6537 5.6544 5.6544 5.9918 5.9918 5.9943 5.9943 6.3012 6.3012 6.3036 6.3036 7.0076 7.0076 7.0129 7.0129 7.0587 7.0587 7.0630 7.0630 9.0801 9.0801 9.0805 9.0805 11.5188 11.5188 11.5705 11.5705 12.7245 12.7245 12.8149 12.8149 15.4537 15.4537 k = 0.0333 0.0577 0.3717 ( 2290 PWs) bands (ev): -1.7587 -1.7587 -1.7586 -1.7586 5.6808 5.6808 5.6814 5.6814 6.0000 6.0000 6.0018 6.0018 6.2850 6.2850 6.2867 6.2867 7.0127 7.0127 7.0164 7.0164 7.0556 7.0556 7.0588 7.0588 9.0630 9.0630 9.0634 9.0634 11.5835 11.5835 11.6148 11.6148 12.8102 12.8102 12.8665 12.8665 15.4136 15.4136 k = 0.0267 0.0462 0.3717 ( 2290 PWs) bands (ev): -1.7669 -1.7669 -1.7668 -1.7668 5.7032 5.7032 5.7039 5.7039 6.0091 6.0091 6.0104 6.0104 6.2693 6.2693 6.2705 6.2705 7.0176 7.0176 7.0200 7.0200 7.0525 7.0525 7.0546 7.0546 9.0483 9.0483 9.0487 9.0487 11.6367 11.6367 11.6533 11.6533 12.8840 12.8840 12.9148 12.9148 15.3694 15.3694 k = 0.0200 0.0346 0.3717 ( 2288 PWs) bands (ev): -1.7733 -1.7733 -1.7732 -1.7732 5.7208 5.7208 5.7215 5.7215 6.0183 6.0183 6.0194 6.0194 6.2549 6.2549 6.2559 6.2559 7.0222 7.0222 7.0236 7.0236 7.0493 7.0493 7.0505 7.0505 9.0365 9.0365 9.0368 9.0368 11.6778 11.6778 11.6850 11.6850 12.9436 12.9436 12.9574 12.9574 15.3272 15.3272 k = 0.0133 0.0231 0.3717 ( 2288 PWs) bands (ev): -1.7779 -1.7779 -1.7777 -1.7777 5.7333 5.7333 5.7340 5.7340 6.0266 6.0266 6.0276 6.0276 6.2430 6.2430 6.2439 6.2439 7.0264 7.0264 7.0272 7.0272 7.0460 7.0460 7.0468 7.0468 9.0277 9.0277 9.0280 9.0280 11.7066 11.7066 11.7088 11.7088 12.9872 12.9872 12.9914 12.9914 15.2923 15.2923 k = 0.0067 0.0115 0.3717 ( 2288 PWs) bands (ev): -1.7807 -1.7807 -1.7805 -1.7805 5.7407 5.7407 5.7415 5.7415 6.0324 6.0324 6.0335 6.0335 6.2349 6.2349 6.2358 6.2358 7.0296 7.0296 7.0305 7.0305 7.0429 7.0429 7.0438 7.0438 9.0224 9.0224 9.0227 9.0227 11.7234 11.7234 11.7239 11.7239 13.0133 13.0133 13.0139 13.0139 15.2690 15.2690 k = 0.0000 0.0000 0.3717 ( 2288 PWs) bands (ev): -1.7816 -1.7816 -1.7814 -1.7814 5.7432 5.7432 5.7440 5.7440 6.0346 6.0346 6.0357 6.0357 6.2320 6.2320 6.2329 6.2329 7.0310 7.0310 7.0322 7.0322 7.0413 7.0413 7.0425 7.0425 9.0206 9.0206 9.0209 9.0209 11.7288 11.7288 11.7291 11.7291 13.0218 13.0218 13.0220 13.0220 15.2607 15.2607 k = 0.5000 0.2887 0.3717 ( 2248 PWs) bands (ev): -0.9559 -0.9559 -0.9559 -0.9559 4.4450 4.4450 4.4453 4.4453 5.9733 5.9733 5.9742 5.9742 6.4624 6.4624 6.4633 6.4633 7.0324 7.0324 7.0336 7.0336 7.2801 7.2801 7.2813 7.2813 7.5989 7.5989 7.6000 7.6000 10.4432 10.4432 10.4435 10.4435 11.6136 11.6136 11.6140 11.6140 14.7306 14.7306 k = 0.5000 0.2887 0.3584 ( 2248 PWs) bands (ev): -0.9630 -0.9630 -0.9492 -0.9492 4.4068 4.4068 4.4859 4.4859 5.9361 5.9361 6.0117 6.0117 6.4199 6.4199 6.5048 6.5048 7.0132 7.0132 7.0543 7.0543 7.2735 7.2735 7.2895 7.2895 7.5876 7.5876 7.6125 7.6125 10.3347 10.3347 10.5519 10.5519 11.4989 11.4989 11.7294 11.7294 14.6256 14.6256 k = 0.5000 0.2887 0.3452 ( 2238 PWs) bands (ev): -0.9705 -0.9705 -0.9429 -0.9429 4.3708 4.3708 4.5289 4.5289 5.8989 5.8989 6.0498 6.0498 6.3763 6.3763 6.5455 6.5455 6.9954 6.9954 7.0762 7.0762 7.2682 7.2682 7.2999 7.2999 7.5775 7.5775 7.6265 7.6265 10.2268 10.2268 10.6589 10.6589 11.3859 11.3859 11.8450 11.8450 14.5075 14.5075 k = 0.5000 0.2887 0.3319 ( 2242 PWs) bands (ev): -0.9784 -0.9784 -0.9372 -0.9372 4.3372 4.3372 4.5743 4.5743 5.8622 5.8622 6.0874 6.0874 6.3323 6.3323 6.5849 6.5849 6.9800 6.9800 7.0978 7.0978 7.2652 7.2652 7.3112 7.3112 7.5694 7.5694 7.6411 7.6411 10.1200 10.1200 10.7604 10.7604 11.2785 11.2785 11.9604 11.9604 14.3794 14.3794 k = 0.5000 0.2887 0.3186 ( 2252 PWs) bands (ev): -0.9867 -0.9867 -0.9320 -0.9320 4.3058 4.3058 4.6218 4.6218 5.8264 5.8264 6.1244 6.1244 6.2886 6.2886 6.6227 6.6227 6.9672 6.9672 7.1181 7.1181 7.2647 7.2647 7.3233 7.3233 7.5642 7.5642 7.6561 7.6561 10.0145 10.0145 10.8442 10.8442 11.1890 11.1890 12.0753 12.0753 14.2445 14.2445 k = 0.5000 0.2887 0.3053 ( 2252 PWs) bands (ev): -0.9952 -0.9952 -0.9273 -0.9273 4.2767 4.2767 4.6715 4.6715 5.7914 5.7914 6.1597 6.1597 6.2460 6.2460 6.6591 6.6591 6.9573 6.9573 7.1361 7.1361 7.2670 7.2670 7.3356 7.3356 7.5629 7.5629 7.6716 7.6716 9.9107 9.9107 10.8705 10.8705 11.1567 11.1567 12.1895 12.1895 14.1057 14.1057 k = 0.5000 0.2887 0.2921 ( 2246 PWs) bands (ev): -1.0038 -1.0038 -0.9232 -0.9232 4.2497 4.2497 4.7233 4.7233 5.7575 5.7575 6.1839 6.1839 6.2143 6.2143 6.6940 6.6940 6.9506 6.9506 7.1516 7.1516 7.2720 7.2720 7.3471 7.3471 7.5666 7.5666 7.6873 7.6873 9.8087 9.8087 10.8113 10.8113 11.2095 11.2095 12.3030 12.3030 13.9657 13.9657 k = 0.5000 0.2887 0.2788 ( 2252 PWs) bands (ev): -1.0127 -1.0127 -0.9195 -0.9195 4.2248 4.2248 4.7769 4.7769 5.7247 5.7247 6.1548 6.1548 6.2351 6.2351 6.7274 6.7274 6.9471 6.9471 7.1646 7.1646 7.2791 7.2791 7.3568 7.3568 7.5760 7.5760 7.7030 7.7030 9.7085 9.7085 10.7113 10.7113 11.3021 11.3021 12.4153 12.4153 13.8273 13.8273 k = 0.5000 0.2887 0.2655 ( 2248 PWs) bands (ev): -1.0217 -1.0217 -0.9164 -0.9164 4.2018 4.2018 4.8321 4.8321 5.6931 5.6931 6.1154 6.1154 6.2658 6.2658 6.7592 6.7592 6.9471 6.9471 7.1762 7.1762 7.2876 7.2876 7.3641 7.3641 7.5916 7.5916 7.7188 7.7188 9.6105 9.6105 10.5988 10.5988 11.4058 11.4058 12.5257 12.5257 13.6936 13.6936 k = 0.5000 0.2887 0.2522 ( 2246 PWs) bands (ev): -1.0307 -1.0307 -0.9138 -0.9138 4.1807 4.1807 4.8888 4.8888 5.6629 5.6629 6.0765 6.0765 6.2954 6.2954 6.7890 6.7890 6.9511 6.9511 7.1874 7.1874 7.2966 7.2966 7.3688 7.3688 7.6128 7.6128 7.7345 7.7345 9.5146 9.5146 10.4815 10.4815 11.5117 11.5117 12.6329 12.6329 13.5685 13.5685 k = 0.5000 0.2887 0.2390 ( 2244 PWs) bands (ev): -1.0397 -1.0397 -0.9116 -0.9116 4.1613 4.1613 4.9467 4.9467 5.6342 5.6342 6.0391 6.0391 6.3227 6.3227 6.8159 6.8159 6.9598 6.9598 7.1992 7.1992 7.3056 7.3056 7.3717 7.3717 7.6383 7.6383 7.7500 7.7500 9.4211 9.4211 10.3623 10.3623 11.6158 11.6158 12.7337 12.7337 13.4577 13.4577 k = 0.5000 0.2887 0.2257 ( 2260 PWs) bands (ev): -1.0486 -1.0486 -0.9099 -0.9099 4.1435 4.1435 5.0054 5.0054 5.6070 5.6070 6.0036 6.0036 6.3473 6.3473 6.8390 6.8390 6.9740 6.9740 7.2119 7.2119 7.3145 7.3145 7.3736 7.3736 7.6665 7.6665 7.7652 7.7652 9.3299 9.3299 10.2423 10.2423 11.7147 11.7147 12.8214 12.8214 13.3712 13.3712 k = 0.5000 0.2887 0.2124 ( 2254 PWs) bands (ev): -1.0574 -1.0574 -0.9086 -0.9086 4.1273 4.1273 5.0644 5.0644 5.5819 5.5819 5.9701 5.9701 6.3693 6.3693 6.8575 6.8575 6.9944 6.9944 7.2258 7.2258 7.3236 7.3236 7.3758 7.3758 7.6960 7.6960 7.7801 7.7801 9.2413 9.2413 10.1224 10.1224 11.8046 11.8046 12.8832 12.8832 13.3264 13.3264 k = 0.5000 0.2887 0.1991 ( 2262 PWs) bands (ev): -1.0659 -1.0659 -0.9077 -0.9077 4.1125 4.1125 5.1231 5.1231 5.5592 5.5592 5.9388 5.9388 6.3884 6.3884 6.8710 6.8710 7.0203 7.0203 7.2401 7.2401 7.3339 7.3339 7.3790 7.3790 7.7253 7.7253 7.7945 7.7945 9.1553 9.1553 10.0029 10.0029 11.8801 11.8801 12.9081 12.9081 13.3398 13.3398 k = 0.5000 0.2887 0.1859 ( 2262 PWs) bands (ev): -1.0743 -1.0743 -0.9071 -0.9071 4.0989 4.0989 5.1806 5.1806 5.5395 5.5395 5.9097 5.9097 6.4048 6.4048 6.8807 6.8807 7.0503 7.0503 7.2533 7.2533 7.3475 7.3475 7.3840 7.3840 7.7535 7.7535 7.8085 7.8085 9.0721 9.0721 9.8843 9.8843 11.9350 11.9350 12.9099 12.9099 13.4043 13.4043 k = 0.5000 0.2887 0.1726 ( 2266 PWs) bands (ev): -1.0823 -1.0823 -0.9068 -0.9068 4.0866 4.0866 5.2353 5.2353 5.5240 5.5240 5.8828 5.8828 6.4186 6.4186 6.8874 6.8874 7.0823 7.0823 7.2638 7.2638 7.3662 7.3662 7.3916 7.3916 7.7797 7.7797 7.8219 7.8219 8.9917 8.9917 9.7671 9.7671 11.9636 11.9636 12.9169 12.9169 13.4976 13.4976 k = 0.5000 0.2887 0.1593 ( 2266 PWs) bands (ev): -1.0899 -1.0899 -0.9067 -0.9067 4.0754 4.0754 5.2845 5.2845 5.5150 5.5150 5.8584 5.8584 6.4300 6.4300 6.8921 6.8921 7.1145 7.1145 7.2709 7.2709 7.3903 7.3903 7.4034 7.4034 7.8030 7.8030 7.8351 7.8351 8.9143 8.9143 9.6515 9.6515 11.9639 11.9639 12.9457 12.9457 13.6051 13.6051 k = 0.5000 0.2887 0.1460 ( 2266 PWs) bands (ev): -1.0972 -1.0972 -0.9069 -0.9069 4.0653 4.0653 5.3237 5.3237 5.5167 5.5167 5.8362 5.8362 6.4392 6.4392 6.8952 6.8952 7.1445 7.1445 7.2753 7.2753 7.4116 7.4116 7.4283 7.4283 7.8227 7.8227 7.8481 7.8481 8.8400 8.8400 9.5382 9.5382 11.9397 11.9397 12.9994 12.9994 13.7198 13.7198 k = 0.5000 0.2887 0.1328 ( 2266 PWs) bands (ev): -1.1040 -1.1040 -0.9072 -0.9072 4.0562 4.0562 5.3479 5.3479 5.5336 5.5336 5.8164 5.8164 6.4462 6.4462 6.8971 6.8971 7.1703 7.1703 7.2781 7.2781 7.4312 7.4312 7.4654 7.4654 7.8385 7.8385 7.8611 7.8611 8.7687 8.7687 9.4274 9.4274 11.8986 11.8986 13.0733 13.0733 13.8382 13.8382 k = 0.5000 0.2887 0.1195 ( 2270 PWs) bands (ev): -1.1102 -1.1102 -0.9076 -0.9076 4.0480 4.0480 5.3571 5.3571 5.5649 5.5649 5.7991 5.7991 6.4513 6.4513 6.8982 6.8982 7.1904 7.1904 7.2801 7.2801 7.4553 7.4553 7.5081 7.5081 7.8504 7.8504 7.8736 7.8736 8.7007 8.7007 9.3198 9.3198 11.8481 11.8481 13.1611 13.1611 13.9583 13.9583 k = 0.5000 0.2887 0.1062 ( 2276 PWs) bands (ev): -1.1160 -1.1160 -0.9082 -0.9082 4.0407 4.0407 5.3567 5.3567 5.6044 5.6044 5.7844 5.7844 6.4546 6.4546 6.8986 6.8986 7.2045 7.2045 7.2817 7.2817 7.4848 7.4848 7.5547 7.5547 7.8592 7.8592 7.8851 7.8851 8.6358 8.6358 9.2159 9.2159 11.7942 11.7942 13.2571 13.2571 14.0783 14.0783 k = 0.5000 0.2887 0.0929 ( 2276 PWs) bands (ev): -1.1211 -1.1211 -0.9087 -0.9087 4.0343 4.0343 5.3519 5.3519 5.6459 5.6459 5.7727 5.7727 6.4564 6.4564 6.8985 6.8985 7.2135 7.2135 7.2826 7.2826 7.5193 7.5193 7.6042 7.6042 7.8654 7.8654 7.8951 7.8951 8.5746 8.5746 9.1166 9.1166 11.7411 11.7411 13.3564 13.3564 14.1963 14.1963 k = 0.5000 0.2887 0.0797 ( 2270 PWs) bands (ev): -1.1256 -1.1256 -0.9093 -0.9093 4.0288 4.0288 5.3457 5.3457 5.6839 5.6839 5.7658 5.7658 6.4568 6.4568 6.8981 6.8981 7.2187 7.2187 7.2829 7.2829 7.5572 7.5572 7.6549 7.6549 7.8692 7.8692 7.9037 7.9037 8.5172 8.5172 9.0230 9.0230 11.6915 11.6915 13.4552 13.4552 14.3099 14.3099 k = 0.5000 0.2887 0.0664 ( 2270 PWs) bands (ev): -1.1295 -1.1295 -0.9098 -0.9098 4.0242 4.0242 5.3392 5.3392 5.7109 5.7109 5.7687 5.7687 6.4561 6.4561 6.8975 6.8975 7.2215 7.2215 7.2823 7.2823 7.5971 7.5971 7.7047 7.7047 7.8711 7.8711 7.9111 7.9111 8.4640 8.4640 8.9364 8.9364 11.6475 11.6475 13.5496 13.5496 14.4164 14.4164 k = 0.5000 0.2887 0.0531 ( 2274 PWs) bands (ev): -1.1327 -1.1327 -0.9103 -0.9103 4.0203 4.0203 5.3333 5.3333 5.7200 5.7200 5.7867 5.7867 6.4546 6.4546 6.8968 6.8968 7.2229 7.2229 7.2812 7.2812 7.6374 7.6374 7.7501 7.7501 7.8718 7.8718 7.9180 7.9180 8.4158 8.4158 8.8588 8.8588 11.6101 11.6101 13.6357 13.6357 14.5110 14.5110 k = 0.5000 0.2887 0.0398 ( 2276 PWs) bands (ev): -1.1352 -1.1352 -0.9107 -0.9107 4.0174 4.0174 5.3284 5.3284 5.7198 5.7198 5.8097 5.8097 6.4528 6.4528 6.8961 6.8961 7.2235 7.2235 7.2798 7.2798 7.6764 7.6764 7.7846 7.7846 7.8741 7.8741 7.9255 7.9255 8.3739 8.3739 8.7926 8.7926 11.5804 11.5804 13.7093 13.7093 14.5149 14.5149 k = 0.5000 0.2887 0.0266 ( 2270 PWs) bands (ev): -1.1370 -1.1370 -0.9110 -0.9110 4.0152 4.0152 5.3249 5.3249 5.7178 5.7178 5.8290 5.8290 6.4510 6.4510 6.8955 6.8955 7.2238 7.2238 7.2786 7.2786 7.7123 7.7123 7.8001 7.8001 7.8810 7.8810 7.9349 7.9349 8.3402 8.3402 8.7414 8.7414 11.5588 11.5588 13.7661 13.7661 14.5126 14.5126 k = 0.5000 0.2887 0.0133 ( 2278 PWs) bands (ev): -1.1381 -1.1381 -0.9112 -0.9112 4.0139 4.0139 5.3227 5.3227 5.7160 5.7160 5.8414 5.8414 6.4498 6.4498 6.8951 6.8951 7.2238 7.2238 7.2777 7.2777 7.7424 7.7424 7.7972 7.7972 7.8888 7.8888 7.9447 7.9447 8.3177 8.3177 8.7086 8.7086 11.5457 11.5457 13.8021 13.8021 14.5119 14.5119 k = 0.5000 0.2887-0.0000 ( 2278 PWs) bands (ev): -1.1385 -1.1385 -0.9112 -0.9112 4.0135 4.0135 5.3220 5.3220 5.7155 5.7155 5.8457 5.8457 6.4493 6.4493 6.8949 6.8949 7.2238 7.2238 7.2774 7.2774 7.7578 7.7578 7.7902 7.7902 7.8918 7.8918 7.9493 7.9493 8.3096 8.3096 8.6973 8.6973 11.5414 11.5414 13.8145 13.8145 14.5119 14.5119 k = 0.3333 0.5774-0.0000 ( 2274 PWs) bands (ev): -0.9076 -0.9076 -0.8934 -0.8934 4.1916 4.1916 4.8268 4.8268 5.2263 5.2263 6.0743 6.0743 6.1313 6.1313 6.5350 6.5350 6.9810 6.9810 7.3903 7.3903 7.7666 7.7666 7.9325 7.9325 7.9531 7.9531 8.4503 8.4503 9.4541 9.4541 9.8198 9.8198 10.2716 10.2716 10.4176 10.4176 13.6166 13.6166 k = 0.3333 0.5774 0.0133 ( 2274 PWs) bands (ev): -0.9075 -0.9075 -0.8933 -0.8933 4.1936 4.1936 4.8265 4.8265 5.2263 5.2263 6.0748 6.0748 6.1311 6.1311 6.5350 6.5350 6.9811 6.9811 7.3900 7.3900 7.7664 7.7664 7.9320 7.9320 7.9514 7.9514 8.4445 8.4445 9.4404 9.4404 9.7992 9.7992 10.2895 10.2895 10.4422 10.4422 13.6253 13.6253 k = 0.3333 0.5774 0.0266 ( 2274 PWs) bands (ev): -0.9071 -0.9071 -0.8929 -0.8929 4.1995 4.1995 4.8256 4.8256 5.2264 5.2264 6.0763 6.0763 6.1304 6.1304 6.5351 6.5351 6.9814 6.9814 7.3891 7.3891 7.7658 7.7658 7.9307 7.9307 7.9463 7.9463 8.4273 8.4273 9.4025 9.4025 9.7453 9.7453 10.3402 10.3402 10.5080 10.5080 13.6511 13.6511 k = 0.3333 0.5774 0.0398 ( 2262 PWs) bands (ev): -0.9064 -0.9064 -0.8922 -0.8922 4.2093 4.2093 4.8243 4.8243 5.2265 5.2265 6.0787 6.0787 6.1295 6.1295 6.5354 6.5354 6.9818 6.9818 7.3875 7.3875 7.7649 7.7649 7.9284 7.9284 7.9377 7.9377 8.3991 8.3991 9.3476 9.3476 9.6726 9.6726 10.4164 10.4164 10.6009 10.6009 13.6937 13.6937 k = 0.3333 0.5774 0.0531 ( 2280 PWs) bands (ev): -0.9056 -0.9056 -0.8913 -0.8913 4.2229 4.2229 4.8223 4.8223 5.2265 5.2265 6.0821 6.0821 6.1281 6.1281 6.5359 6.5359 6.9822 6.9822 7.3850 7.3850 7.7634 7.7634 7.9252 7.9252 7.9258 7.9258 8.3604 8.3604 9.2824 9.2824 9.5911 9.5911 10.5112 10.5112 10.7104 10.7104 13.7524 13.7524 k = 0.3333 0.5774 0.0664 ( 2280 PWs) bands (ev): -0.9044 -0.9044 -0.8901 -0.8901 4.2404 4.2404 4.8198 4.8198 5.2265 5.2265 6.0862 6.0862 6.1264 6.1264 6.5368 6.5368 6.9829 6.9829 7.3816 7.3816 7.7621 7.7621 7.9105 7.9105 7.9213 7.9213 8.3119 8.3119 9.2122 9.2122 9.5068 9.5068 10.6194 10.6194 10.8312 10.8312 13.8261 13.8261 k = 0.3333 0.5774 0.0797 ( 2286 PWs) bands (ev): -0.9031 -0.9031 -0.8887 -0.8887 4.2617 4.2617 4.8167 4.8167 5.2265 5.2265 6.0910 6.0910 6.1245 6.1245 6.5383 6.5383 6.9835 6.9835 7.3771 7.3771 7.7608 7.7608 7.8917 7.8917 7.9167 7.9167 8.2547 8.2547 9.1400 9.1400 9.4227 9.4227 10.7376 10.7376 10.9602 10.9602 13.9139 13.9139 k = 0.3333 0.5774 0.0929 ( 2286 PWs) bands (ev): -0.9015 -0.9015 -0.8870 -0.8870 4.2868 4.2868 4.8131 4.8131 5.2265 5.2265 6.0965 6.0965 6.1225 6.1225 6.5407 6.5407 6.9841 6.9841 7.3713 7.3713 7.7596 7.7596 7.8693 7.8693 7.9116 7.9116 8.1899 8.1899 9.0681 9.0681 9.3405 9.3405 10.8637 10.8637 11.0956 11.0956 14.0146 14.0146 k = 0.3333 0.5774 0.1062 ( 2286 PWs) bands (ev): -0.8998 -0.8998 -0.8852 -0.8852 4.3156 4.3156 4.8089 4.8089 5.2265 5.2265 6.1025 6.1025 6.1203 6.1203 6.5442 6.5442 6.9846 6.9846 7.3639 7.3639 7.7584 7.7584 7.8432 7.8432 7.9059 7.9059 8.1192 8.1192 8.9975 8.9975 9.2613 9.2613 10.9961 10.9961 11.2366 11.2366 14.1270 14.1270 k = 0.3333 0.5774 0.1195 ( 2280 PWs) bands (ev): -0.8979 -0.8979 -0.8832 -0.8832 4.3479 4.3479 4.8043 4.8043 5.2265 5.2265 6.1088 6.1088 6.1182 6.1182 6.5490 6.5490 6.9850 6.9850 7.3549 7.3549 7.7562 7.7562 7.8131 7.8131 7.8999 7.8999 8.0450 8.0450 8.9293 8.9293 9.1858 9.1858 11.1338 11.1338 11.3823 11.3823 14.2499 14.2499 k = 0.3333 0.5774 0.1328 ( 2280 PWs) bands (ev): -0.8958 -0.8958 -0.8810 -0.8810 4.3837 4.3837 4.7992 4.7992 5.2266 5.2266 6.1152 6.1152 6.1162 6.1162 6.5553 6.5553 6.9851 6.9851 7.3442 7.3442 7.7469 7.7469 7.7826 7.7826 7.8936 7.8936 7.9708 7.9708 8.8639 8.8639 9.1143 9.1143 11.2760 11.2760 11.5324 11.5324 14.3820 14.3820 k = 0.3333 0.5774 0.1460 ( 2268 PWs) bands (ev): -0.8937 -0.8937 -0.8787 -0.8787 4.4228 4.4228 4.7938 4.7938 5.2268 5.2268 6.1144 6.1144 6.1217 6.1217 6.5634 6.5634 6.9849 6.9849 7.3318 7.3318 7.7100 7.7100 7.7674 7.7674 7.8871 7.8871 7.9031 7.9031 8.8017 8.8017 9.0470 9.0470 11.4220 11.4220 11.6862 11.6862 14.5223 14.5223 k = 0.3333 0.5774 0.1593 ( 2268 PWs) bands (ev): -0.8914 -0.8914 -0.8763 -0.8763 4.4651 4.4651 4.7880 4.7880 5.2272 5.2272 6.1127 6.1127 6.1280 6.1280 6.5733 6.5733 6.9844 6.9844 7.3176 7.3176 7.6472 7.6472 7.7583 7.7583 7.8500 7.8500 7.8806 7.8806 8.7428 8.7428 8.9840 8.9840 11.5712 11.5712 11.8435 11.8435 14.6696 14.6696 k = 0.3333 0.5774 0.1726 ( 2271 PWs) bands (ev): -0.8891 -0.8891 -0.8739 -0.8739 4.5102 4.5102 4.7820 4.7820 5.2279 5.2279 6.1113 6.1113 6.1340 6.1340 6.5851 6.5851 6.9834 6.9834 7.3017 7.3017 7.5678 7.5678 7.7391 7.7391 7.8204 7.8204 7.8742 7.8742 8.6874 8.6874 8.9251 8.9251 11.7231 11.7231 12.0038 12.0038 14.8226 14.8226 k = 0.3333 0.5774 0.1859 ( 2271 PWs) bands (ev): -0.8867 -0.8867 -0.8714 -0.8714 4.5580 4.5580 4.7757 4.7757 5.2292 5.2292 6.1101 6.1101 6.1399 6.1399 6.5990 6.5990 6.9820 6.9820 7.2839 7.2839 7.4778 7.4778 7.7070 7.7070 7.8120 7.8120 7.8681 7.8681 8.6355 8.6355 8.8702 8.8702 11.8772 11.8772 12.1667 12.1667 14.9804 14.9804 k = 0.3333 0.5774 0.1991 ( 2262 PWs) bands (ev): -0.8843 -0.8843 -0.8689 -0.8689 4.6080 4.6080 4.7693 4.7693 5.2313 5.2313 6.1093 6.1093 6.1454 6.1454 6.6147 6.6147 6.9802 6.9802 7.2631 7.2631 7.3834 7.3834 7.6699 7.6699 7.8135 7.8135 7.8624 7.8624 8.5872 8.5872 8.8194 8.8194 12.0327 12.0327 12.3317 12.3317 15.1415 15.1415 k = 0.3333 0.5774 0.2124 ( 2256 PWs) bands (ev): -0.8820 -0.8820 -0.8664 -0.8664 4.6597 4.6597 4.7628 4.7628 5.2346 5.2346 6.1088 6.1088 6.1504 6.1504 6.6320 6.6320 6.9780 6.9780 7.2316 7.2316 7.2961 7.2961 7.6312 7.6312 7.8191 7.8191 7.8574 7.8574 8.5424 8.5424 8.7723 8.7723 12.1890 12.1890 12.4984 12.4984 15.3047 15.3047 k = 0.3333 0.5774 0.2257 ( 2259 PWs) bands (ev): -0.8797 -0.8797 -0.8640 -0.8640 4.7124 4.7124 4.7564 4.7564 5.2395 5.2395 6.1087 6.1087 6.1551 6.1551 6.6501 6.6501 6.9754 6.9754 7.1603 7.1603 7.2474 7.2474 7.5920 7.5920 7.8266 7.8266 7.8527 7.8527 8.5011 8.5011 8.7289 8.7289 12.3454 12.3454 12.6660 12.6660 15.4684 15.4684 k = 0.3333 0.5774 0.2390 ( 2256 PWs) bands (ev): -0.8775 -0.8775 -0.8616 -0.8616 4.7500 4.7500 4.7651 4.7651 5.2469 5.2469 6.1088 6.1088 6.1592 6.1592 6.6678 6.6678 6.9725 6.9725 7.0671 7.0671 7.2228 7.2228 7.5526 7.5526 7.8354 7.8354 7.8490 7.8490 8.4632 8.4632 8.6890 8.6890 12.5009 12.5009 12.8338 12.8338 15.6307 15.6307 k = 0.3333 0.5774 0.2522 ( 2253 PWs) bands (ev): -0.8754 -0.8754 -0.8594 -0.8594 4.7440 4.7440 4.8166 4.8166 5.2578 5.2578 6.1092 6.1092 6.1627 6.1627 6.6817 6.6817 6.9693 6.9693 6.9762 6.9762 7.2024 7.2024 7.5131 7.5131 7.8447 7.8447 7.8457 7.8457 8.4289 8.4289 8.6527 8.6527 12.6543 12.6543 13.0007 13.0007 15.7892 15.7892 k = 0.3333 0.5774 0.2655 ( 2259 PWs) bands (ev): -0.8734 -0.8734 -0.8573 -0.8573 4.7382 4.7382 4.8651 4.8651 5.2733 5.2733 6.1098 6.1098 6.1653 6.1653 6.6830 6.6830 6.9002 6.9002 6.9660 6.9660 7.1837 7.1837 7.4739 7.4739 7.8432 7.8432 7.8542 7.8542 8.3980 8.3980 8.6198 8.6198 12.8041 12.8041 13.1656 13.1656 15.9403 15.9403 k = 0.3333 0.5774 0.2788 ( 2256 PWs) bands (ev): -0.8716 -0.8716 -0.8555 -0.8555 4.7329 4.7329 4.9089 4.9089 5.2949 5.2949 6.1106 6.1106 6.1670 6.1670 6.6550 6.6550 6.8579 6.8579 6.9627 6.9627 7.1662 7.1662 7.4352 7.4352 7.8413 7.8413 7.8637 7.8637 8.3706 8.3706 8.5904 8.5904 12.9487 12.9487 13.3266 13.3266 16.0789 16.0789 k = 0.3333 0.5774 0.2921 ( 2250 PWs) bands (ev): -0.8700 -0.8700 -0.8538 -0.8538 4.7281 4.7281 4.9461 4.9461 5.3234 5.3234 6.1114 6.1114 6.1673 6.1673 6.5946 6.5946 6.8534 6.8534 6.9595 6.9595 7.1498 7.1498 7.3977 7.3977 7.8401 7.8401 7.8728 7.8728 8.3467 8.3467 8.5646 8.5646 13.0857 13.0857 13.4815 13.4815 16.1964 16.1964 k = 0.3333 0.5774 0.3053 ( 2253 PWs) bands (ev): -0.8686 -0.8686 -0.8523 -0.8523 4.7239 4.7239 4.9758 4.9758 5.3585 5.3585 6.1122 6.1122 6.1654 6.1654 6.5219 6.5219 6.8684 6.8684 6.9564 6.9564 7.1345 7.1345 7.3620 7.3620 7.8393 7.8393 7.8812 7.8812 8.3262 8.3262 8.5423 8.5423 13.2121 13.2121 13.6273 13.6273 16.2784 16.2784 k = 0.3333 0.5774 0.3186 ( 2253 PWs) bands (ev): -0.8675 -0.8675 -0.8511 -0.8511 4.7203 4.7203 4.9979 4.9979 5.3984 5.3984 6.1131 6.1131 6.1604 6.1604 6.4516 6.4516 6.8908 6.8908 6.9538 6.9538 7.1202 7.1202 7.3291 7.3291 7.8389 7.8389 7.8886 7.8886 8.3094 8.3094 8.5237 8.5237 13.3247 13.3247 13.7599 13.7599 16.3076 16.3076 k = 0.3333 0.5774 0.3319 ( 2253 PWs) bands (ev): -0.8666 -0.8666 -0.8501 -0.8501 4.7175 4.7175 5.0135 5.0135 5.4394 5.4394 6.1138 6.1138 6.1513 6.1513 6.3921 6.3921 6.9149 6.9149 6.9516 6.9516 7.1071 7.1071 7.3004 7.3004 7.8387 7.8387 7.8947 7.8947 8.2961 8.2961 8.5091 8.5091 13.4192 13.4192 13.8739 13.8739 16.2850 16.2850 k = 0.3333 0.5774 0.3452 ( 2262 PWs) bands (ev): -0.8659 -0.8659 -0.8494 -0.8494 4.7154 4.7154 5.0235 5.0235 5.4762 5.4762 6.1143 6.1143 6.1383 6.1383 6.3489 6.3489 6.9372 6.9372 6.9499 6.9499 7.0952 7.0952 7.2777 7.2777 7.8386 7.8386 7.8992 7.8992 8.2866 8.2866 8.4984 8.4984 13.4911 13.4911 13.9628 13.9628 16.2398 16.2398 k = 0.3333 0.5774 0.3584 ( 2262 PWs) bands (ev): -0.8655 -0.8655 -0.8490 -0.8490 4.7141 4.7141 5.0291 5.0291 5.5023 5.5023 6.1146 6.1146 6.1257 6.1257 6.3239 6.3239 6.9489 6.9489 6.9540 6.9540 7.0861 7.0861 7.2629 7.2629 7.8386 7.8386 7.9021 7.9021 8.2808 8.2808 8.4920 8.4920 13.5364 13.5364 14.0200 14.0200 16.2016 16.2016 k = 0.3333 0.5774 0.3717 ( 2262 PWs) bands (ev): -0.8654 -0.8654 -0.8488 -0.8488 4.7137 4.7137 5.0309 5.0309 5.5119 5.5119 6.1147 6.1147 6.1203 6.1203 6.3160 6.3160 6.9486 6.9486 6.9605 6.9605 7.0824 7.0824 7.2578 7.2578 7.8386 7.8386 7.9030 7.9030 8.2789 8.2789 8.4899 8.4899 13.5519 13.5519 14.0398 14.0398 16.1872 16.1872 Writing output data file BiPd.save init_run : 0.32s CPU 0.64s WALL ( 1 calls) electrons : 143.39s CPU 145.12s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.03s WALL ( 1 calls) potinit : 0.04s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 143.38s CPU 145.11s WALL ( 1 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.02s CPU 0.03s WALL ( 1 calls) newd : 0.10s CPU 0.11s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.02s WALL ( 329 calls) cegterg : 134.09s CPU 135.48s WALL ( 688 calls) Called by sum_band: Called by *egterg: h_psi : 79.97s CPU 85.46s WALL ( 11230 calls) s_psi : 5.45s CPU 5.54s WALL ( 11230 calls) g_psi : 0.12s CPU 0.17s WALL ( 10213 calls) cdiaghg : 41.55s CPU 39.28s WALL ( 10542 calls) cegterg:over : 5.17s CPU 5.13s WALL ( 10213 calls) cegterg:upda : 1.09s CPU 2.17s WALL ( 10213 calls) cegterg:last : 0.98s CPU 1.53s WALL ( 1730 calls) Called by h_psi: h_psi:vloc : 72.32s CPU 77.52s WALL ( 11230 calls) h_psi:vnl : 7.61s CPU 7.82s WALL ( 11230 calls) add_vuspsi : 3.90s CPU 4.15s WALL ( 11230 calls) General routines calbec : 3.69s CPU 3.65s WALL ( 11230 calls) fft : 0.03s CPU 0.06s WALL ( 19 calls) ffts : 0.00s CPU 0.01s WALL ( 4 calls) fftw : 68.34s CPU 72.57s WALL ( 815804 calls) interpolate : 0.01s CPU 0.01s WALL ( 4 calls) davcio : 0.03s CPU 0.09s WALL ( 658 calls) Parallel routines fft_scatter : 53.11s CPU 55.88s WALL ( 815827 calls) PWSCF : 2m37.73s CPU 2m43.76s WALL This run was terminated on: 14:29: 2 17Jul2015 =------------------------------------------------------------------------------= JOB DONE. 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