Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:54: 8 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./CdTe.save/ file Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 90 21 6 3363 386 63 Max 91 22 7 3368 401 65 Sum 3241 769 235 121125 14163 2277 bravais-lattice index = 14 lattice parameter (alat) = 8.5653 a.u. unit-cell volume = 444.3351 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 38.0000 Ry charge density cutoff = 639.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.565286 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cd 12.00 112.41100 Cd( 1.00) Te 6.00 127.60000 Te( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 331 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030211 k( 2) = ( 0.0100000 -0.0057735 0.0081650), wk = 0.0030211 k( 3) = ( 0.0200000 -0.0115470 0.0163299), wk = 0.0030211 k( 4) = ( 0.0300000 -0.0173205 0.0244949), wk = 0.0030211 k( 5) = ( 0.0400000 -0.0230940 0.0326599), wk = 0.0030211 k( 6) = ( 0.0500000 -0.0288675 0.0408248), wk = 0.0030211 k( 7) = ( 0.0600000 -0.0346410 0.0489898), wk = 0.0030211 k( 8) = ( 0.0700000 -0.0404145 0.0571548), wk = 0.0030211 k( 9) = ( 0.0800000 -0.0461880 0.0653197), wk = 0.0030211 k( 10) = ( 0.0900000 -0.0519615 0.0734847), wk = 0.0030211 k( 11) = ( 0.1000000 -0.0577350 0.0816497), wk = 0.0030211 k( 12) = ( 0.1100000 -0.0635085 0.0898146), wk = 0.0030211 k( 13) = ( 0.1200000 -0.0692820 0.0979796), wk = 0.0030211 k( 14) = ( 0.1300000 -0.0750555 0.1061446), wk = 0.0030211 k( 15) = ( 0.1400000 -0.0808290 0.1143095), wk = 0.0030211 k( 16) = ( 0.1500000 -0.0866025 0.1224745), wk = 0.0030211 k( 17) = ( 0.1600000 -0.0923760 0.1306395), wk = 0.0030211 k( 18) = ( 0.1700000 -0.0981495 0.1388044), wk = 0.0030211 k( 19) = ( 0.1800000 -0.1039230 0.1469694), wk = 0.0030211 k( 20) = ( 0.1900000 -0.1096966 0.1551344), wk = 0.0030211 k( 21) = ( 0.2000000 -0.1154701 0.1632993), wk = 0.0030211 k( 22) = ( 0.2100000 -0.1212436 0.1714643), wk = 0.0030211 k( 23) = ( 0.2200000 -0.1270171 0.1796292), wk = 0.0030211 k( 24) = ( 0.2300000 -0.1327906 0.1877942), wk = 0.0030211 k( 25) = ( 0.2400000 -0.1385641 0.1959592), wk = 0.0030211 k( 26) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0030211 k( 27) = ( 0.2600000 -0.1501111 0.2122891), wk = 0.0030211 k( 28) = ( 0.2700000 -0.1558846 0.2204541), wk = 0.0030211 k( 29) = ( 0.2800000 -0.1616581 0.2286190), wk = 0.0030211 k( 30) = ( 0.2900000 -0.1674316 0.2367840), wk = 0.0030211 k( 31) = ( 0.3000000 -0.1732051 0.2449490), wk = 0.0030211 k( 32) = ( 0.3100000 -0.1789786 0.2531139), wk = 0.0030211 k( 33) = ( 0.3200000 -0.1847521 0.2612789), wk = 0.0030211 k( 34) = ( 0.3300000 -0.1905256 0.2694439), wk = 0.0030211 k( 35) = ( 0.3400000 -0.1962991 0.2776088), wk = 0.0030211 k( 36) = ( 0.3500000 -0.2020726 0.2857738), wk = 0.0030211 k( 37) = ( 0.3600000 -0.2078461 0.2939388), wk = 0.0030211 k( 38) = ( 0.3700000 -0.2136196 0.3021037), wk = 0.0030211 k( 39) = ( 0.3800000 -0.2193931 0.3102687), wk = 0.0030211 k( 40) = ( 0.3900000 -0.2251666 0.3184337), wk = 0.0030211 k( 41) = ( 0.4000000 -0.2309401 0.3265986), wk = 0.0030211 k( 42) = ( 0.4100000 -0.2367136 0.3347636), wk = 0.0030211 k( 43) = ( 0.4200000 -0.2424871 0.3429286), wk = 0.0030211 k( 44) = ( 0.4300000 -0.2482606 0.3510935), wk = 0.0030211 k( 45) = ( 0.4400000 -0.2540341 0.3592585), wk = 0.0030211 k( 46) = ( 0.4500000 -0.2598076 0.3674235), wk = 0.0030211 k( 47) = ( 0.4600000 -0.2655811 0.3755884), wk = 0.0030211 k( 48) = ( 0.4700000 -0.2713546 0.3837534), wk = 0.0030211 k( 49) = ( 0.4800000 -0.2771281 0.3919184), wk = 0.0030211 k( 50) = ( 0.4900000 -0.2829016 0.4000833), wk = 0.0030211 k( 51) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0030211 k( 52) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0030211 k( 53) = ( 0.5000000 -0.2771281 0.4164133), wk = 0.0030211 k( 54) = ( 0.5000000 -0.2655811 0.4245782), wk = 0.0030211 k( 55) = ( 0.5000000 -0.2540341 0.4327432), wk = 0.0030211 k( 56) = ( 0.5000000 -0.2424871 0.4409082), wk = 0.0030211 k( 57) = ( 0.5000000 -0.2309401 0.4490731), wk = 0.0030211 k( 58) = ( 0.5000000 -0.2193931 0.4572381), wk = 0.0030211 k( 59) = ( 0.5000000 -0.2078461 0.4654031), wk = 0.0030211 k( 60) = ( 0.5000000 -0.1962991 0.4735680), wk = 0.0030211 k( 61) = ( 0.5000000 -0.1847521 0.4817330), wk = 0.0030211 k( 62) = ( 0.5000000 -0.1732051 0.4898979), wk = 0.0030211 k( 63) = ( 0.5000000 -0.1616581 0.4980629), wk = 0.0030211 k( 64) = ( 0.5000000 -0.1501111 0.5062279), wk = 0.0030211 k( 65) = ( 0.5000000 -0.1385641 0.5143928), wk = 0.0030211 k( 66) = ( 0.5000000 -0.1270171 0.5225578), wk = 0.0030211 k( 67) = ( 0.5000000 -0.1154701 0.5307228), wk = 0.0030211 k( 68) = ( 0.5000000 -0.1039230 0.5388877), wk = 0.0030211 k( 69) = ( 0.5000000 -0.0923760 0.5470527), wk = 0.0030211 k( 70) = ( 0.5000000 -0.0808290 0.5552177), wk = 0.0030211 k( 71) = ( 0.5000000 -0.0692820 0.5633826), wk = 0.0030211 k( 72) = ( 0.5000000 -0.0577350 0.5715476), wk = 0.0030211 k( 73) = ( 0.5000000 -0.0461880 0.5797126), wk = 0.0030211 k( 74) = ( 0.5000000 -0.0346410 0.5878775), wk = 0.0030211 k( 75) = ( 0.5000000 -0.0230940 0.5960425), wk = 0.0030211 k( 76) = ( 0.5000000 -0.0115470 0.6042075), wk = 0.0030211 k( 77) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0030211 k( 78) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0030211 k( 79) = ( 0.4930556 0.0120281 0.6123724), wk = 0.0030211 k( 80) = ( 0.4861111 0.0240563 0.6123724), wk = 0.0030211 k( 81) = ( 0.4791667 0.0360844 0.6123724), wk = 0.0030211 k( 82) = ( 0.4722222 0.0481125 0.6123724), wk = 0.0030211 k( 83) = ( 0.4652778 0.0601406 0.6123724), wk = 0.0030211 k( 84) = ( 0.4583333 0.0721688 0.6123724), wk = 0.0030211 k( 85) = ( 0.4513889 0.0841969 0.6123724), wk = 0.0030211 k( 86) = ( 0.4444444 0.0962251 0.6123724), wk = 0.0030211 k( 87) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0030211 k( 88) = ( 0.4305556 0.1202813 0.6123724), wk = 0.0030211 k( 89) = ( 0.4236111 0.1323094 0.6123724), wk = 0.0030211 k( 90) = ( 0.4166667 0.1443376 0.6123724), wk = 0.0030211 k( 91) = ( 0.4097222 0.1563657 0.6123724), wk = 0.0030211 k( 92) = ( 0.4027778 0.1683938 0.6123724), wk = 0.0030211 k( 93) = ( 0.3958333 0.1804220 0.6123724), wk = 0.0030211 k( 94) = ( 0.3888889 0.1924501 0.6123724), wk = 0.0030211 k( 95) = ( 0.3819444 0.2044782 0.6123724), wk = 0.0030211 k( 96) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0030211 k( 97) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0030211 k( 98) = ( 0.3677885 0.2123428 0.6005960), wk = 0.0030211 k( 99) = ( 0.3605769 0.2081792 0.5888197), wk = 0.0030211 k( 100) = ( 0.3533654 0.2040156 0.5770433), wk = 0.0030211 k( 101) = ( 0.3461538 0.1998520 0.5652669), wk = 0.0030211 k( 102) = ( 0.3389423 0.1956884 0.5534905), wk = 0.0030211 k( 103) = ( 0.3317308 0.1915248 0.5417141), wk = 0.0030211 k( 104) = ( 0.3245192 0.1873613 0.5299377), wk = 0.0030211 k( 105) = ( 0.3173077 0.1831977 0.5181613), wk = 0.0030211 k( 106) = ( 0.3100962 0.1790341 0.5063849), wk = 0.0030211 k( 107) = ( 0.3028846 0.1748705 0.4946085), wk = 0.0030211 k( 108) = ( 0.2956731 0.1707069 0.4828321), wk = 0.0030211 k( 109) = ( 0.2884615 0.1665433 0.4710557), wk = 0.0030211 k( 110) = ( 0.2812500 0.1623798 0.4592793), wk = 0.0030211 k( 111) = ( 0.2740385 0.1582162 0.4475029), wk = 0.0030211 k( 112) = ( 0.2668269 0.1540526 0.4357265), wk = 0.0030211 k( 113) = ( 0.2596154 0.1498890 0.4239502), wk = 0.0030211 k( 114) = ( 0.2524038 0.1457254 0.4121737), wk = 0.0030211 k( 115) = ( 0.2451923 0.1415618 0.4003974), wk = 0.0030211 k( 116) = ( 0.2379808 0.1373983 0.3886210), wk = 0.0030211 k( 117) = ( 0.2307692 0.1332347 0.3768446), wk = 0.0030211 k( 118) = ( 0.2235577 0.1290711 0.3650682), wk = 0.0030211 k( 119) = ( 0.2163461 0.1249075 0.3532918), wk = 0.0030211 k( 120) = ( 0.2091346 0.1207439 0.3415154), wk = 0.0030211 k( 121) = ( 0.2019231 0.1165803 0.3297390), wk = 0.0030211 k( 122) = ( 0.1947115 0.1124168 0.3179626), wk = 0.0030211 k( 123) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0030211 k( 124) = ( 0.1802885 0.1040896 0.2944098), wk = 0.0030211 k( 125) = ( 0.1730769 0.0999260 0.2826334), wk = 0.0030211 k( 126) = ( 0.1658654 0.0957624 0.2708570), wk = 0.0030211 k( 127) = ( 0.1586539 0.0915988 0.2590806), wk = 0.0030211 k( 128) = ( 0.1514423 0.0874353 0.2473043), wk = 0.0030211 k( 129) = ( 0.1442308 0.0832717 0.2355279), wk = 0.0030211 k( 130) = ( 0.1370192 0.0791081 0.2237515), wk = 0.0030211 k( 131) = ( 0.1298077 0.0749445 0.2119751), wk = 0.0030211 k( 132) = ( 0.1225962 0.0707809 0.2001987), wk = 0.0030211 k( 133) = ( 0.1153846 0.0666173 0.1884223), wk = 0.0030211 k( 134) = ( 0.1081731 0.0624538 0.1766459), wk = 0.0030211 k( 135) = ( 0.1009615 0.0582902 0.1648695), wk = 0.0030211 k( 136) = ( 0.0937500 0.0541266 0.1530931), wk = 0.0030211 k( 137) = ( 0.0865385 0.0499630 0.1413167), wk = 0.0030211 k( 138) = ( 0.0793269 0.0457994 0.1295403), wk = 0.0030211 k( 139) = ( 0.0721154 0.0416358 0.1177639), wk = 0.0030211 k( 140) = ( 0.0649038 0.0374723 0.1059875), wk = 0.0030211 k( 141) = ( 0.0576923 0.0333087 0.0942111), wk = 0.0030211 k( 142) = ( 0.0504808 0.0291451 0.0824348), wk = 0.0030211 k( 143) = ( 0.0432692 0.0249815 0.0706584), wk = 0.0030211 k( 144) = ( 0.0360577 0.0208179 0.0588820), wk = 0.0030211 k( 145) = ( 0.0288462 0.0166543 0.0471056), wk = 0.0030211 k( 146) = ( 0.0216346 0.0124908 0.0353292), wk = 0.0030211 k( 147) = ( 0.0144231 0.0083272 0.0235528), wk = 0.0030211 k( 148) = ( 0.0072115 0.0041636 0.0117764), wk = 0.0030211 k( 149) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030211 k( 150) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030211 k( 151) = ( 0.0116279 0.0067134 0.0047471), wk = 0.0030211 k( 152) = ( 0.0232558 0.0134267 0.0094941), wk = 0.0030211 k( 153) = ( 0.0348837 0.0201401 0.0142412), wk = 0.0030211 k( 154) = ( 0.0465116 0.0268535 0.0189883), wk = 0.0030211 k( 155) = ( 0.0581395 0.0335669 0.0237354), wk = 0.0030211 k( 156) = ( 0.0697674 0.0402803 0.0284824), wk = 0.0030211 k( 157) = ( 0.0813954 0.0469936 0.0332295), wk = 0.0030211 k( 158) = ( 0.0930233 0.0537070 0.0379766), wk = 0.0030211 k( 159) = ( 0.1046512 0.0604204 0.0427237), wk = 0.0030211 k( 160) = ( 0.1162791 0.0671338 0.0474707), wk = 0.0030211 k( 161) = ( 0.1279070 0.0738471 0.0522178), wk = 0.0030211 k( 162) = ( 0.1395349 0.0805605 0.0569649), wk = 0.0030211 k( 163) = ( 0.1511628 0.0872739 0.0617120), wk = 0.0030211 k( 164) = ( 0.1627907 0.0939873 0.0664590), wk = 0.0030211 k( 165) = ( 0.1744186 0.1007006 0.0712061), wk = 0.0030211 k( 166) = ( 0.1860465 0.1074140 0.0759532), wk = 0.0030211 k( 167) = ( 0.1976744 0.1141274 0.0807002), wk = 0.0030211 k( 168) = ( 0.2093023 0.1208408 0.0854473), wk = 0.0030211 k( 169) = ( 0.2209302 0.1275541 0.0901944), wk = 0.0030211 k( 170) = ( 0.2325581 0.1342675 0.0949415), wk = 0.0030211 k( 171) = ( 0.2441860 0.1409809 0.0996885), wk = 0.0030211 k( 172) = ( 0.2558140 0.1476943 0.1044356), wk = 0.0030211 k( 173) = ( 0.2674419 0.1544076 0.1091827), wk = 0.0030211 k( 174) = ( 0.2790698 0.1611210 0.1139298), wk = 0.0030211 k( 175) = ( 0.2906977 0.1678344 0.1186768), wk = 0.0030211 k( 176) = ( 0.3023256 0.1745478 0.1234239), wk = 0.0030211 k( 177) = ( 0.3139535 0.1812611 0.1281710), wk = 0.0030211 k( 178) = ( 0.3255814 0.1879745 0.1329180), wk = 0.0030211 k( 179) = ( 0.3372093 0.1946879 0.1376651), wk = 0.0030211 k( 180) = ( 0.3488372 0.2014013 0.1424122), wk = 0.0030211 k( 181) = ( 0.3604651 0.2081146 0.1471593), wk = 0.0030211 k( 182) = ( 0.3720930 0.2148280 0.1519063), wk = 0.0030211 k( 183) = ( 0.3837209 0.2215414 0.1566534), wk = 0.0030211 k( 184) = ( 0.3953488 0.2282548 0.1614005), wk = 0.0030211 k( 185) = ( 0.4069767 0.2349681 0.1661476), wk = 0.0030211 k( 186) = ( 0.4186047 0.2416815 0.1708946), wk = 0.0030211 k( 187) = ( 0.4302326 0.2483949 0.1756417), wk = 0.0030211 k( 188) = ( 0.4418605 0.2551083 0.1803888), wk = 0.0030211 k( 189) = ( 0.4534884 0.2618216 0.1851359), wk = 0.0030211 k( 190) = ( 0.4651163 0.2685350 0.1898829), wk = 0.0030211 k( 191) = ( 0.4767442 0.2752484 0.1946300), wk = 0.0030211 k( 192) = ( 0.4883721 0.2819618 0.1993771), wk = 0.0030211 k( 193) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0030211 k( 194) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0030211 k( 195) = ( 0.5040323 0.2770350 0.2107088), wk = 0.0030211 k( 196) = ( 0.5080645 0.2653949 0.2172934), wk = 0.0030211 k( 197) = ( 0.5120968 0.2537548 0.2238781), wk = 0.0030211 k( 198) = ( 0.5161290 0.2421146 0.2304627), wk = 0.0030211 k( 199) = ( 0.5201613 0.2304745 0.2370474), wk = 0.0030211 k( 200) = ( 0.5241936 0.2188344 0.2436320), wk = 0.0030211 k( 201) = ( 0.5282258 0.2071943 0.2502167), wk = 0.0030211 k( 202) = ( 0.5322581 0.1955541 0.2568013), wk = 0.0030211 k( 203) = ( 0.5362903 0.1839140 0.2633860), wk = 0.0030211 k( 204) = ( 0.5403226 0.1722739 0.2699706), wk = 0.0030211 k( 205) = ( 0.5443548 0.1606337 0.2765553), wk = 0.0030211 k( 206) = ( 0.5483871 0.1489936 0.2831399), wk = 0.0030211 k( 207) = ( 0.5524193 0.1373535 0.2897246), wk = 0.0030211 k( 208) = ( 0.5564516 0.1257134 0.2963092), wk = 0.0030211 k( 209) = ( 0.5604839 0.1140732 0.3028939), wk = 0.0030211 k( 210) = ( 0.5645161 0.1024331 0.3094785), wk = 0.0030211 k( 211) = ( 0.5685484 0.0907930 0.3160632), wk = 0.0030211 k( 212) = ( 0.5725807 0.0791529 0.3226478), wk = 0.0030211 k( 213) = ( 0.5766129 0.0675127 0.3292325), wk = 0.0030211 k( 214) = ( 0.5806452 0.0558726 0.3358171), wk = 0.0030211 k( 215) = ( 0.5846774 0.0442325 0.3424018), wk = 0.0030211 k( 216) = ( 0.5887097 0.0325924 0.3489864), wk = 0.0030211 k( 217) = ( 0.5927419 0.0209522 0.3555711), wk = 0.0030211 k( 218) = ( 0.5967742 0.0093121 0.3621557), wk = 0.0030211 k( 219) = ( 0.6008064 -0.0023280 0.3687404), wk = 0.0030211 k( 220) = ( 0.6048387 -0.0139682 0.3753250), wk = 0.0030211 k( 221) = ( 0.6088710 -0.0256083 0.3819097), wk = 0.0030211 k( 222) = ( 0.6129032 -0.0372484 0.3884943), wk = 0.0030211 k( 223) = ( 0.6169355 -0.0488885 0.3950790), wk = 0.0030211 k( 224) = ( 0.6209677 -0.0605287 0.4016636), wk = 0.0030211 k( 225) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0030211 k( 226) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0030211 k( 227) = ( 0.6180556 -0.0681594 0.4195885), wk = 0.0030211 k( 228) = ( 0.6111111 -0.0641500 0.4309288), wk = 0.0030211 k( 229) = ( 0.6041667 -0.0601407 0.4422690), wk = 0.0030211 k( 230) = ( 0.5972222 -0.0561313 0.4536092), wk = 0.0030211 k( 231) = ( 0.5902778 -0.0521219 0.4649494), wk = 0.0030211 k( 232) = ( 0.5833333 -0.0481125 0.4762897), wk = 0.0030211 k( 233) = ( 0.5763889 -0.0441031 0.4876299), wk = 0.0030211 k( 234) = ( 0.5694444 -0.0400938 0.4989701), wk = 0.0030211 k( 235) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0030211 k( 236) = ( 0.5555556 -0.0320750 0.5216506), wk = 0.0030211 k( 237) = ( 0.5486111 -0.0280656 0.5329908), wk = 0.0030211 k( 238) = ( 0.5416667 -0.0240563 0.5443310), wk = 0.0030211 k( 239) = ( 0.5347222 -0.0200469 0.5556713), wk = 0.0030211 k( 240) = ( 0.5277778 -0.0160375 0.5670115), wk = 0.0030211 k( 241) = ( 0.5208333 -0.0120281 0.5783518), wk = 0.0030211 k( 242) = ( 0.5138889 -0.0080188 0.5896920), wk = 0.0030211 k( 243) = ( 0.5069444 -0.0040094 0.6010322), wk = 0.0030211 k( 244) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0030211 k( 245) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0030211 k( 246) = ( 0.5000000 0.0082479 0.6007082), wk = 0.0030211 k( 247) = ( 0.5000000 0.0164957 0.5890440), wk = 0.0030211 k( 248) = ( 0.5000000 0.0247436 0.5773797), wk = 0.0030211 k( 249) = ( 0.5000000 0.0329914 0.5657155), wk = 0.0030211 k( 250) = ( 0.5000000 0.0412393 0.5540512), wk = 0.0030211 k( 251) = ( 0.5000000 0.0494872 0.5423870), wk = 0.0030211 k( 252) = ( 0.5000000 0.0577350 0.5307228), wk = 0.0030211 k( 253) = ( 0.5000000 0.0659829 0.5190585), wk = 0.0030211 k( 254) = ( 0.5000000 0.0742307 0.5073943), wk = 0.0030211 k( 255) = ( 0.5000000 0.0824786 0.4957301), wk = 0.0030211 k( 256) = ( 0.5000000 0.0907265 0.4840658), wk = 0.0030211 k( 257) = ( 0.5000000 0.0989743 0.4724016), wk = 0.0030211 k( 258) = ( 0.5000000 0.1072222 0.4607374), wk = 0.0030211 k( 259) = ( 0.5000000 0.1154701 0.4490731), wk = 0.0030211 k( 260) = ( 0.5000000 0.1237179 0.4374089), wk = 0.0030211 k( 261) = ( 0.5000000 0.1319658 0.4257447), wk = 0.0030211 k( 262) = ( 0.5000000 0.1402136 0.4140804), wk = 0.0030211 k( 263) = ( 0.5000000 0.1484615 0.4024162), wk = 0.0030211 k( 264) = ( 0.5000000 0.1567094 0.3907519), wk = 0.0030211 k( 265) = ( 0.5000000 0.1649572 0.3790877), wk = 0.0030211 k( 266) = ( 0.5000000 0.1732051 0.3674235), wk = 0.0030211 k( 267) = ( 0.5000000 0.1814529 0.3557592), wk = 0.0030211 k( 268) = ( 0.5000000 0.1897008 0.3440950), wk = 0.0030211 k( 269) = ( 0.5000000 0.1979487 0.3324308), wk = 0.0030211 k( 270) = ( 0.5000000 0.2061965 0.3207665), wk = 0.0030211 k( 271) = ( 0.5000000 0.2144444 0.3091023), wk = 0.0030211 k( 272) = ( 0.5000000 0.2226922 0.2974380), wk = 0.0030211 k( 273) = ( 0.5000000 0.2309401 0.2857738), wk = 0.0030211 k( 274) = ( 0.5000000 0.2391880 0.2741096), wk = 0.0030211 k( 275) = ( 0.5000000 0.2474358 0.2624453), wk = 0.0030211 k( 276) = ( 0.5000000 0.2556837 0.2507811), wk = 0.0030211 k( 277) = ( 0.5000000 0.2639316 0.2391169), wk = 0.0030211 k( 278) = ( 0.5000000 0.2721794 0.2274526), wk = 0.0030211 k( 279) = ( 0.5000000 0.2804273 0.2157884), wk = 0.0030211 k( 280) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0030211 k( 281) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0030211 k( 282) = ( 0.4959677 0.2863471 0.2172935), wk = 0.0030211 k( 283) = ( 0.4919355 0.2840191 0.2304627), wk = 0.0030211 k( 284) = ( 0.4879032 0.2816911 0.2436320), wk = 0.0030211 k( 285) = ( 0.4838710 0.2793630 0.2568013), wk = 0.0030211 k( 286) = ( 0.4798387 0.2770350 0.2699706), wk = 0.0030211 k( 287) = ( 0.4758064 0.2747070 0.2831399), wk = 0.0030211 k( 288) = ( 0.4717742 0.2723790 0.2963092), wk = 0.0030211 k( 289) = ( 0.4677419 0.2700509 0.3094785), wk = 0.0030211 k( 290) = ( 0.4637097 0.2677229 0.3226478), wk = 0.0030211 k( 291) = ( 0.4596774 0.2653949 0.3358171), wk = 0.0030211 k( 292) = ( 0.4556452 0.2630669 0.3489864), wk = 0.0030211 k( 293) = ( 0.4516129 0.2607388 0.3621557), wk = 0.0030211 k( 294) = ( 0.4475807 0.2584108 0.3753250), wk = 0.0030211 k( 295) = ( 0.4435484 0.2560828 0.3884943), wk = 0.0030211 k( 296) = ( 0.4395161 0.2537548 0.4016636), wk = 0.0030211 k( 297) = ( 0.4354839 0.2514267 0.4148329), wk = 0.0030211 k( 298) = ( 0.4314516 0.2490987 0.4280022), wk = 0.0030211 k( 299) = ( 0.4274193 0.2467707 0.4411715), wk = 0.0030211 k( 300) = ( 0.4233871 0.2444427 0.4543408), wk = 0.0030211 k( 301) = ( 0.4193548 0.2421146 0.4675101), wk = 0.0030211 k( 302) = ( 0.4153226 0.2397866 0.4806794), wk = 0.0030211 k( 303) = ( 0.4112903 0.2374586 0.4938487), wk = 0.0030211 k( 304) = ( 0.4072581 0.2351306 0.5070180), wk = 0.0030211 k( 305) = ( 0.4032258 0.2328025 0.5201873), wk = 0.0030211 k( 306) = ( 0.3991936 0.2304745 0.5333566), wk = 0.0030211 k( 307) = ( 0.3951613 0.2281465 0.5465259), wk = 0.0030211 k( 308) = ( 0.3911290 0.2258185 0.5596952), wk = 0.0030211 k( 309) = ( 0.3870968 0.2234904 0.5728645), wk = 0.0030211 k( 310) = ( 0.3830645 0.2211624 0.5860338), wk = 0.0030211 k( 311) = ( 0.3790323 0.2188344 0.5992031), wk = 0.0030211 k( 312) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0030211 k( 313) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0030211 k( 314) = ( 0.6180556 -0.0841969 0.4082483), wk = 0.0030211 k( 315) = ( 0.6111111 -0.0962250 0.4082483), wk = 0.0030211 k( 316) = ( 0.6041667 -0.1082532 0.4082483), wk = 0.0030211 k( 317) = ( 0.5972222 -0.1202813 0.4082483), wk = 0.0030211 k( 318) = ( 0.5902778 -0.1323094 0.4082483), wk = 0.0030211 k( 319) = ( 0.5833333 -0.1443376 0.4082483), wk = 0.0030211 k( 320) = ( 0.5763889 -0.1563657 0.4082483), wk = 0.0030211 k( 321) = ( 0.5694444 -0.1683938 0.4082483), wk = 0.0030211 k( 322) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0030211 k( 323) = ( 0.5555556 -0.1924501 0.4082483), wk = 0.0030211 k( 324) = ( 0.5486111 -0.2044782 0.4082483), wk = 0.0030211 k( 325) = ( 0.5416667 -0.2165064 0.4082483), wk = 0.0030211 k( 326) = ( 0.5347222 -0.2285345 0.4082483), wk = 0.0030211 k( 327) = ( 0.5277778 -0.2405626 0.4082483), wk = 0.0030211 k( 328) = ( 0.5208333 -0.2525907 0.4082483), wk = 0.0030211 k( 329) = ( 0.5138889 -0.2646189 0.4082483), wk = 0.0030211 k( 330) = ( 0.5069444 -0.2766470 0.4082483), wk = 0.0030211 k( 331) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0030211 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030211 k( 2) = ( 0.0100000 -0.0000000 0.0100000), wk = 0.0030211 k( 3) = ( 0.0200000 -0.0000000 0.0200000), wk = 0.0030211 k( 4) = ( 0.0300000 -0.0000000 0.0300000), wk = 0.0030211 k( 5) = ( 0.0400000 -0.0000000 0.0400000), wk = 0.0030211 k( 6) = ( 0.0500000 -0.0000000 0.0500000), wk = 0.0030211 k( 7) = ( 0.0600000 -0.0000000 0.0600000), wk = 0.0030211 k( 8) = ( 0.0700000 -0.0000000 0.0700000), wk = 0.0030211 k( 9) = ( 0.0800000 -0.0000000 0.0800000), wk = 0.0030211 k( 10) = ( 0.0900000 -0.0000000 0.0900000), wk = 0.0030211 k( 11) = ( 0.1000000 -0.0000000 0.1000000), wk = 0.0030211 k( 12) = ( 0.1100000 0.0000000 0.1100000), wk = 0.0030211 k( 13) = ( 0.1200000 -0.0000000 0.1200000), wk = 0.0030211 k( 14) = ( 0.1300000 -0.0000000 0.1300000), wk = 0.0030211 k( 15) = ( 0.1400000 -0.0000000 0.1400000), wk = 0.0030211 k( 16) = ( 0.1500000 -0.0000000 0.1500000), wk = 0.0030211 k( 17) = ( 0.1600000 -0.0000000 0.1600000), wk = 0.0030211 k( 18) = ( 0.1700000 -0.0000000 0.1700000), wk = 0.0030211 k( 19) = ( 0.1800000 -0.0000000 0.1800000), wk = 0.0030211 k( 20) = ( 0.1900000 -0.0000000 0.1900000), wk = 0.0030211 k( 21) = ( 0.2000000 -0.0000000 0.2000000), wk = 0.0030211 k( 22) = ( 0.2100000 0.0000000 0.2100000), wk = 0.0030211 k( 23) = ( 0.2200000 0.0000000 0.2200000), wk = 0.0030211 k( 24) = ( 0.2300000 -0.0000000 0.2300000), wk = 0.0030211 k( 25) = ( 0.2400000 -0.0000000 0.2400000), wk = 0.0030211 k( 26) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0030211 k( 27) = ( 0.2600000 -0.0000000 0.2600000), wk = 0.0030211 k( 28) = ( 0.2700000 -0.0000000 0.2700000), wk = 0.0030211 k( 29) = ( 0.2800000 -0.0000000 0.2800000), wk = 0.0030211 k( 30) = ( 0.2900000 -0.0000000 0.2900000), wk = 0.0030211 k( 31) = ( 0.3000000 -0.0000000 0.3000000), wk = 0.0030211 k( 32) = ( 0.3100000 -0.0000000 0.3100000), wk = 0.0030211 k( 33) = ( 0.3200000 -0.0000000 0.3200000), wk = 0.0030211 k( 34) = ( 0.3300000 -0.0000000 0.3300000), wk = 0.0030211 k( 35) = ( 0.3400000 -0.0000000 0.3400000), wk = 0.0030211 k( 36) = ( 0.3500000 -0.0000000 0.3500000), wk = 0.0030211 k( 37) = ( 0.3600000 -0.0000000 0.3600000), wk = 0.0030211 k( 38) = ( 0.3700000 -0.0000000 0.3700000), wk = 0.0030211 k( 39) = ( 0.3800000 -0.0000000 0.3800000), wk = 0.0030211 k( 40) = ( 0.3900000 -0.0000000 0.3900000), wk = 0.0030211 k( 41) = ( 0.4000000 -0.0000000 0.4000000), wk = 0.0030211 k( 42) = ( 0.4100000 -0.0000000 0.4100000), wk = 0.0030211 k( 43) = ( 0.4200000 0.0000000 0.4200000), wk = 0.0030211 k( 44) = ( 0.4300000 -0.0000000 0.4300000), wk = 0.0030211 k( 45) = ( 0.4400000 0.0000000 0.4400000), wk = 0.0030211 k( 46) = ( 0.4500000 0.0000000 0.4500000), wk = 0.0030211 k( 47) = ( 0.4600000 -0.0000000 0.4600000), wk = 0.0030211 k( 48) = ( 0.4700000 0.0000000 0.4700000), wk = 0.0030211 k( 49) = ( 0.4800000 -0.0000000 0.4800000), wk = 0.0030211 k( 50) = ( 0.4900000 -0.0000000 0.4900000), wk = 0.0030211 k( 51) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030211 k( 52) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030211 k( 53) = ( 0.5000000 0.0100000 0.5100000), wk = 0.0030211 k( 54) = ( 0.5000000 0.0200000 0.5200000), wk = 0.0030211 k( 55) = ( 0.5000000 0.0300000 0.5300000), wk = 0.0030211 k( 56) = ( 0.5000000 0.0400000 0.5400000), wk = 0.0030211 k( 57) = ( 0.5000000 0.0500000 0.5500000), wk = 0.0030211 k( 58) = ( 0.5000000 0.0600000 0.5600000), wk = 0.0030211 k( 59) = ( 0.5000000 0.0700000 0.5700000), wk = 0.0030211 k( 60) = ( 0.5000000 0.0800000 0.5800000), wk = 0.0030211 k( 61) = ( 0.5000000 0.0900000 0.5900000), wk = 0.0030211 k( 62) = ( 0.5000000 0.1000000 0.6000000), wk = 0.0030211 k( 63) = ( 0.5000000 0.1100000 0.6100000), wk = 0.0030211 k( 64) = ( 0.5000000 0.1200000 0.6200000), wk = 0.0030211 k( 65) = ( 0.5000000 0.1300000 0.6300000), wk = 0.0030211 k( 66) = ( 0.5000000 0.1400000 0.6400000), wk = 0.0030211 k( 67) = ( 0.5000000 0.1500000 0.6500000), wk = 0.0030211 k( 68) = ( 0.5000000 0.1600000 0.6600000), wk = 0.0030211 k( 69) = ( 0.5000000 0.1700000 0.6700000), wk = 0.0030211 k( 70) = ( 0.5000000 0.1800000 0.6800000), wk = 0.0030211 k( 71) = ( 0.5000000 0.1900000 0.6900000), wk = 0.0030211 k( 72) = ( 0.5000000 0.2000000 0.7000000), wk = 0.0030211 k( 73) = ( 0.5000000 0.2100000 0.7100000), wk = 0.0030211 k( 74) = ( 0.5000000 0.2200000 0.7200000), wk = 0.0030211 k( 75) = ( 0.5000000 0.2300000 0.7300000), wk = 0.0030211 k( 76) = ( 0.5000000 0.2400000 0.7400000), wk = 0.0030211 k( 77) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0030211 k( 78) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0030211 k( 79) = ( 0.4930556 0.2569444 0.7500000), wk = 0.0030211 k( 80) = ( 0.4861111 0.2638889 0.7500000), wk = 0.0030211 k( 81) = ( 0.4791667 0.2708333 0.7500000), wk = 0.0030211 k( 82) = ( 0.4722222 0.2777778 0.7500000), wk = 0.0030211 k( 83) = ( 0.4652778 0.2847222 0.7500000), wk = 0.0030211 k( 84) = ( 0.4583333 0.2916667 0.7500000), wk = 0.0030211 k( 85) = ( 0.4513889 0.2986111 0.7500000), wk = 0.0030211 k( 86) = ( 0.4444444 0.3055556 0.7500000), wk = 0.0030211 k( 87) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0030211 k( 88) = ( 0.4305556 0.3194444 0.7500000), wk = 0.0030211 k( 89) = ( 0.4236111 0.3263889 0.7500000), wk = 0.0030211 k( 90) = ( 0.4166667 0.3333333 0.7500000), wk = 0.0030211 k( 91) = ( 0.4097222 0.3402778 0.7500000), wk = 0.0030211 k( 92) = ( 0.4027778 0.3472222 0.7500000), wk = 0.0030211 k( 93) = ( 0.3958333 0.3541667 0.7500000), wk = 0.0030211 k( 94) = ( 0.3888889 0.3611111 0.7500000), wk = 0.0030211 k( 95) = ( 0.3819444 0.3680556 0.7500000), wk = 0.0030211 k( 96) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0030211 k( 97) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0030211 k( 98) = ( 0.3677885 0.3677885 0.7355769), wk = 0.0030211 k( 99) = ( 0.3605769 0.3605769 0.7211538), wk = 0.0030211 k( 100) = ( 0.3533654 0.3533654 0.7067308), wk = 0.0030211 k( 101) = ( 0.3461538 0.3461538 0.6923077), wk = 0.0030211 k( 102) = ( 0.3389423 0.3389423 0.6778846), wk = 0.0030211 k( 103) = ( 0.3317308 0.3317308 0.6634615), wk = 0.0030211 k( 104) = ( 0.3245192 0.3245192 0.6490385), wk = 0.0030211 k( 105) = ( 0.3173077 0.3173077 0.6346154), wk = 0.0030211 k( 106) = ( 0.3100962 0.3100962 0.6201923), wk = 0.0030211 k( 107) = ( 0.3028846 0.3028846 0.6057692), wk = 0.0030211 k( 108) = ( 0.2956731 0.2956731 0.5913462), wk = 0.0030211 k( 109) = ( 0.2884615 0.2884615 0.5769231), wk = 0.0030211 k( 110) = ( 0.2812500 0.2812500 0.5625000), wk = 0.0030211 k( 111) = ( 0.2740385 0.2740385 0.5480769), wk = 0.0030211 k( 112) = ( 0.2668269 0.2668269 0.5336538), wk = 0.0030211 k( 113) = ( 0.2596154 0.2596154 0.5192308), wk = 0.0030211 k( 114) = ( 0.2524038 0.2524038 0.5048077), wk = 0.0030211 k( 115) = ( 0.2451923 0.2451923 0.4903846), wk = 0.0030211 k( 116) = ( 0.2379808 0.2379808 0.4759615), wk = 0.0030211 k( 117) = ( 0.2307692 0.2307692 0.4615385), wk = 0.0030211 k( 118) = ( 0.2235577 0.2235577 0.4471154), wk = 0.0030211 k( 119) = ( 0.2163461 0.2163461 0.4326923), wk = 0.0030211 k( 120) = ( 0.2091346 0.2091346 0.4182692), wk = 0.0030211 k( 121) = ( 0.2019231 0.2019231 0.4038462), wk = 0.0030211 k( 122) = ( 0.1947115 0.1947115 0.3894231), wk = 0.0030211 k( 123) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0030211 k( 124) = ( 0.1802885 0.1802885 0.3605769), wk = 0.0030211 k( 125) = ( 0.1730769 0.1730769 0.3461538), wk = 0.0030211 k( 126) = ( 0.1658654 0.1658654 0.3317308), wk = 0.0030211 k( 127) = ( 0.1586539 0.1586539 0.3173077), wk = 0.0030211 k( 128) = ( 0.1514423 0.1514423 0.3028846), wk = 0.0030211 k( 129) = ( 0.1442308 0.1442308 0.2884615), wk = 0.0030211 k( 130) = ( 0.1370192 0.1370192 0.2740385), wk = 0.0030211 k( 131) = ( 0.1298077 0.1298077 0.2596154), wk = 0.0030211 k( 132) = ( 0.1225962 0.1225962 0.2451923), wk = 0.0030211 k( 133) = ( 0.1153846 0.1153846 0.2307692), wk = 0.0030211 k( 134) = ( 0.1081731 0.1081731 0.2163461), wk = 0.0030211 k( 135) = ( 0.1009615 0.1009615 0.2019231), wk = 0.0030211 k( 136) = ( 0.0937500 0.0937500 0.1875000), wk = 0.0030211 k( 137) = ( 0.0865385 0.0865385 0.1730769), wk = 0.0030211 k( 138) = ( 0.0793269 0.0793269 0.1586538), wk = 0.0030211 k( 139) = ( 0.0721154 0.0721154 0.1442308), wk = 0.0030211 k( 140) = ( 0.0649038 0.0649038 0.1298077), wk = 0.0030211 k( 141) = ( 0.0576923 0.0576923 0.1153846), wk = 0.0030211 k( 142) = ( 0.0504808 0.0504808 0.1009615), wk = 0.0030211 k( 143) = ( 0.0432692 0.0432692 0.0865385), wk = 0.0030211 k( 144) = ( 0.0360577 0.0360577 0.0721154), wk = 0.0030211 k( 145) = ( 0.0288462 0.0288462 0.0576923), wk = 0.0030211 k( 146) = ( 0.0216346 0.0216346 0.0432692), wk = 0.0030211 k( 147) = ( 0.0144231 0.0144231 0.0288462), wk = 0.0030211 k( 148) = ( 0.0072115 0.0072115 0.0144231), wk = 0.0030211 k( 149) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030211 k( 150) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030211 k( 151) = ( 0.0116279 0.0116279 0.0116279), wk = 0.0030211 k( 152) = ( 0.0232558 0.0232558 0.0232558), wk = 0.0030211 k( 153) = ( 0.0348837 0.0348837 0.0348837), wk = 0.0030211 k( 154) = ( 0.0465116 0.0465116 0.0465116), wk = 0.0030211 k( 155) = ( 0.0581395 0.0581395 0.0581395), wk = 0.0030211 k( 156) = ( 0.0697674 0.0697674 0.0697674), wk = 0.0030211 k( 157) = ( 0.0813954 0.0813954 0.0813954), wk = 0.0030211 k( 158) = ( 0.0930233 0.0930233 0.0930233), wk = 0.0030211 k( 159) = ( 0.1046512 0.1046512 0.1046512), wk = 0.0030211 k( 160) = ( 0.1162791 0.1162791 0.1162791), wk = 0.0030211 k( 161) = ( 0.1279070 0.1279070 0.1279070), wk = 0.0030211 k( 162) = ( 0.1395349 0.1395349 0.1395349), wk = 0.0030211 k( 163) = ( 0.1511628 0.1511628 0.1511628), wk = 0.0030211 k( 164) = ( 0.1627907 0.1627907 0.1627907), wk = 0.0030211 k( 165) = ( 0.1744186 0.1744186 0.1744186), wk = 0.0030211 k( 166) = ( 0.1860465 0.1860465 0.1860465), wk = 0.0030211 k( 167) = ( 0.1976744 0.1976744 0.1976744), wk = 0.0030211 k( 168) = ( 0.2093023 0.2093023 0.2093023), wk = 0.0030211 k( 169) = ( 0.2209302 0.2209302 0.2209302), wk = 0.0030211 k( 170) = ( 0.2325581 0.2325581 0.2325581), wk = 0.0030211 k( 171) = ( 0.2441860 0.2441860 0.2441860), wk = 0.0030211 k( 172) = ( 0.2558140 0.2558140 0.2558140), wk = 0.0030211 k( 173) = ( 0.2674419 0.2674419 0.2674419), wk = 0.0030211 k( 174) = ( 0.2790698 0.2790698 0.2790698), wk = 0.0030211 k( 175) = ( 0.2906977 0.2906977 0.2906977), wk = 0.0030211 k( 176) = ( 0.3023256 0.3023256 0.3023256), wk = 0.0030211 k( 177) = ( 0.3139535 0.3139535 0.3139535), wk = 0.0030211 k( 178) = ( 0.3255814 0.3255814 0.3255814), wk = 0.0030211 k( 179) = ( 0.3372093 0.3372093 0.3372093), wk = 0.0030211 k( 180) = ( 0.3488372 0.3488372 0.3488372), wk = 0.0030211 k( 181) = ( 0.3604651 0.3604651 0.3604651), wk = 0.0030211 k( 182) = ( 0.3720930 0.3720930 0.3720930), wk = 0.0030211 k( 183) = ( 0.3837209 0.3837209 0.3837209), wk = 0.0030211 k( 184) = ( 0.3953488 0.3953488 0.3953488), wk = 0.0030211 k( 185) = ( 0.4069767 0.4069767 0.4069767), wk = 0.0030211 k( 186) = ( 0.4186047 0.4186047 0.4186047), wk = 0.0030211 k( 187) = ( 0.4302326 0.4302326 0.4302326), wk = 0.0030211 k( 188) = ( 0.4418605 0.4418605 0.4418605), wk = 0.0030211 k( 189) = ( 0.4534884 0.4534884 0.4534884), wk = 0.0030211 k( 190) = ( 0.4651163 0.4651163 0.4651163), wk = 0.0030211 k( 191) = ( 0.4767442 0.4767442 0.4767442), wk = 0.0030211 k( 192) = ( 0.4883721 0.4883721 0.4883721), wk = 0.0030211 k( 193) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030211 k( 194) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030211 k( 195) = ( 0.5040323 0.4919355 0.5040323), wk = 0.0030211 k( 196) = ( 0.5080645 0.4838710 0.5080645), wk = 0.0030211 k( 197) = ( 0.5120968 0.4758064 0.5120968), wk = 0.0030211 k( 198) = ( 0.5161290 0.4677419 0.5161290), wk = 0.0030211 k( 199) = ( 0.5201613 0.4596774 0.5201613), wk = 0.0030211 k( 200) = ( 0.5241936 0.4516129 0.5241936), wk = 0.0030211 k( 201) = ( 0.5282258 0.4435484 0.5282258), wk = 0.0030211 k( 202) = ( 0.5322581 0.4354839 0.5322581), wk = 0.0030211 k( 203) = ( 0.5362903 0.4274193 0.5362903), wk = 0.0030211 k( 204) = ( 0.5403226 0.4193548 0.5403226), wk = 0.0030211 k( 205) = ( 0.5443548 0.4112903 0.5443548), wk = 0.0030211 k( 206) = ( 0.5483871 0.4032258 0.5483871), wk = 0.0030211 k( 207) = ( 0.5524193 0.3951613 0.5524193), wk = 0.0030211 k( 208) = ( 0.5564516 0.3870968 0.5564516), wk = 0.0030211 k( 209) = ( 0.5604839 0.3790323 0.5604839), wk = 0.0030211 k( 210) = ( 0.5645161 0.3709677 0.5645161), wk = 0.0030211 k( 211) = ( 0.5685484 0.3629032 0.5685484), wk = 0.0030211 k( 212) = ( 0.5725807 0.3548387 0.5725807), wk = 0.0030211 k( 213) = ( 0.5766129 0.3467742 0.5766129), wk = 0.0030211 k( 214) = ( 0.5806452 0.3387097 0.5806452), wk = 0.0030211 k( 215) = ( 0.5846774 0.3306452 0.5846774), wk = 0.0030211 k( 216) = ( 0.5887097 0.3225807 0.5887097), wk = 0.0030211 k( 217) = ( 0.5927419 0.3145161 0.5927419), wk = 0.0030211 k( 218) = ( 0.5967742 0.3064516 0.5967742), wk = 0.0030211 k( 219) = ( 0.6008064 0.2983871 0.6008064), wk = 0.0030211 k( 220) = ( 0.6048387 0.2903226 0.6048387), wk = 0.0030211 k( 221) = ( 0.6088710 0.2822581 0.6088710), wk = 0.0030211 k( 222) = ( 0.6129032 0.2741935 0.6129032), wk = 0.0030211 k( 223) = ( 0.6169355 0.2661290 0.6169355), wk = 0.0030211 k( 224) = ( 0.6209677 0.2580645 0.6209677), wk = 0.0030211 k( 225) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0030211 k( 226) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0030211 k( 227) = ( 0.6180556 0.2500000 0.6319444), wk = 0.0030211 k( 228) = ( 0.6111111 0.2500000 0.6388889), wk = 0.0030211 k( 229) = ( 0.6041667 0.2500000 0.6458333), wk = 0.0030211 k( 230) = ( 0.5972222 0.2500000 0.6527778), wk = 0.0030211 k( 231) = ( 0.5902778 0.2500000 0.6597222), wk = 0.0030211 k( 232) = ( 0.5833333 0.2500000 0.6666667), wk = 0.0030211 k( 233) = ( 0.5763889 0.2500000 0.6736111), wk = 0.0030211 k( 234) = ( 0.5694444 0.2500000 0.6805556), wk = 0.0030211 k( 235) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0030211 k( 236) = ( 0.5555556 0.2500000 0.6944444), wk = 0.0030211 k( 237) = ( 0.5486111 0.2500000 0.7013889), wk = 0.0030211 k( 238) = ( 0.5416667 0.2500000 0.7083333), wk = 0.0030211 k( 239) = ( 0.5347222 0.2500000 0.7152778), wk = 0.0030211 k( 240) = ( 0.5277778 0.2500000 0.7222222), wk = 0.0030211 k( 241) = ( 0.5208333 0.2500000 0.7291667), wk = 0.0030211 k( 242) = ( 0.5138889 0.2500000 0.7361111), wk = 0.0030211 k( 243) = ( 0.5069444 0.2500000 0.7430556), wk = 0.0030211 k( 244) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0030211 k( 245) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0030211 k( 246) = ( 0.5000000 0.2571429 0.7428571), wk = 0.0030211 k( 247) = ( 0.5000000 0.2642857 0.7357143), wk = 0.0030211 k( 248) = ( 0.5000000 0.2714286 0.7285714), wk = 0.0030211 k( 249) = ( 0.5000000 0.2785714 0.7214286), wk = 0.0030211 k( 250) = ( 0.5000000 0.2857143 0.7142857), wk = 0.0030211 k( 251) = ( 0.5000000 0.2928571 0.7071429), wk = 0.0030211 k( 252) = ( 0.5000000 0.3000000 0.7000000), wk = 0.0030211 k( 253) = ( 0.5000000 0.3071429 0.6928571), wk = 0.0030211 k( 254) = ( 0.5000000 0.3142857 0.6857143), wk = 0.0030211 k( 255) = ( 0.5000000 0.3214286 0.6785714), wk = 0.0030211 k( 256) = ( 0.5000000 0.3285714 0.6714286), wk = 0.0030211 k( 257) = ( 0.5000000 0.3357143 0.6642857), wk = 0.0030211 k( 258) = ( 0.5000000 0.3428571 0.6571429), wk = 0.0030211 k( 259) = ( 0.5000000 0.3500000 0.6500000), wk = 0.0030211 k( 260) = ( 0.5000000 0.3571429 0.6428571), wk = 0.0030211 k( 261) = ( 0.5000000 0.3642857 0.6357143), wk = 0.0030211 k( 262) = ( 0.5000000 0.3714286 0.6285714), wk = 0.0030211 k( 263) = ( 0.5000000 0.3785714 0.6214286), wk = 0.0030211 k( 264) = ( 0.5000000 0.3857143 0.6142857), wk = 0.0030211 k( 265) = ( 0.5000000 0.3928571 0.6071429), wk = 0.0030211 k( 266) = ( 0.5000000 0.4000000 0.6000000), wk = 0.0030211 k( 267) = ( 0.5000000 0.4071429 0.5928571), wk = 0.0030211 k( 268) = ( 0.5000000 0.4142857 0.5857143), wk = 0.0030211 k( 269) = ( 0.5000000 0.4214286 0.5785714), wk = 0.0030211 k( 270) = ( 0.5000000 0.4285714 0.5714286), wk = 0.0030211 k( 271) = ( 0.5000000 0.4357143 0.5642857), wk = 0.0030211 k( 272) = ( 0.5000000 0.4428571 0.5571429), wk = 0.0030211 k( 273) = ( 0.5000000 0.4500000 0.5500000), wk = 0.0030211 k( 274) = ( 0.5000000 0.4571429 0.5428571), wk = 0.0030211 k( 275) = ( 0.5000000 0.4642857 0.5357143), wk = 0.0030211 k( 276) = ( 0.5000000 0.4714286 0.5285714), wk = 0.0030211 k( 277) = ( 0.5000000 0.4785714 0.5214286), wk = 0.0030211 k( 278) = ( 0.5000000 0.4857143 0.5142857), wk = 0.0030211 k( 279) = ( 0.5000000 0.4928571 0.5071429), wk = 0.0030211 k( 280) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030211 k( 281) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030211 k( 282) = ( 0.4959677 0.4959677 0.5080645), wk = 0.0030211 k( 283) = ( 0.4919355 0.4919355 0.5161290), wk = 0.0030211 k( 284) = ( 0.4879032 0.4879032 0.5241935), wk = 0.0030211 k( 285) = ( 0.4838710 0.4838710 0.5322581), wk = 0.0030211 k( 286) = ( 0.4798387 0.4798387 0.5403226), wk = 0.0030211 k( 287) = ( 0.4758064 0.4758064 0.5483871), wk = 0.0030211 k( 288) = ( 0.4717742 0.4717742 0.5564516), wk = 0.0030211 k( 289) = ( 0.4677419 0.4677419 0.5645161), wk = 0.0030211 k( 290) = ( 0.4637097 0.4637097 0.5725807), wk = 0.0030211 k( 291) = ( 0.4596774 0.4596774 0.5806452), wk = 0.0030211 k( 292) = ( 0.4556452 0.4556452 0.5887097), wk = 0.0030211 k( 293) = ( 0.4516129 0.4516129 0.5967742), wk = 0.0030211 k( 294) = ( 0.4475807 0.4475807 0.6048387), wk = 0.0030211 k( 295) = ( 0.4435484 0.4435484 0.6129032), wk = 0.0030211 k( 296) = ( 0.4395161 0.4395161 0.6209677), wk = 0.0030211 k( 297) = ( 0.4354839 0.4354839 0.6290323), wk = 0.0030211 k( 298) = ( 0.4314516 0.4314516 0.6370968), wk = 0.0030211 k( 299) = ( 0.4274193 0.4274193 0.6451613), wk = 0.0030211 k( 300) = ( 0.4233871 0.4233871 0.6532258), wk = 0.0030211 k( 301) = ( 0.4193548 0.4193548 0.6612903), wk = 0.0030211 k( 302) = ( 0.4153226 0.4153226 0.6693548), wk = 0.0030211 k( 303) = ( 0.4112903 0.4112903 0.6774193), wk = 0.0030211 k( 304) = ( 0.4072581 0.4072581 0.6854839), wk = 0.0030211 k( 305) = ( 0.4032258 0.4032258 0.6935484), wk = 0.0030211 k( 306) = ( 0.3991936 0.3991936 0.7016129), wk = 0.0030211 k( 307) = ( 0.3951613 0.3951613 0.7096774), wk = 0.0030211 k( 308) = ( 0.3911290 0.3911290 0.7177419), wk = 0.0030211 k( 309) = ( 0.3870968 0.3870968 0.7258064), wk = 0.0030211 k( 310) = ( 0.3830645 0.3830645 0.7338710), wk = 0.0030211 k( 311) = ( 0.3790323 0.3790323 0.7419355), wk = 0.0030211 k( 312) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0030211 k( 313) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0030211 k( 314) = ( 0.6180556 0.2361111 0.6180556), wk = 0.0030211 k( 315) = ( 0.6111111 0.2222222 0.6111111), wk = 0.0030211 k( 316) = ( 0.6041667 0.2083333 0.6041667), wk = 0.0030211 k( 317) = ( 0.5972222 0.1944444 0.5972222), wk = 0.0030211 k( 318) = ( 0.5902778 0.1805556 0.5902778), wk = 0.0030211 k( 319) = ( 0.5833333 0.1666667 0.5833333), wk = 0.0030211 k( 320) = ( 0.5763889 0.1527778 0.5763889), wk = 0.0030211 k( 321) = ( 0.5694444 0.1388889 0.5694444), wk = 0.0030211 k( 322) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0030211 k( 323) = ( 0.5555556 0.1111111 0.5555556), wk = 0.0030211 k( 324) = ( 0.5486111 0.0972222 0.5486111), wk = 0.0030211 k( 325) = ( 0.5416667 0.0833333 0.5416667), wk = 0.0030211 k( 326) = ( 0.5347222 0.0694444 0.5347222), wk = 0.0030211 k( 327) = ( 0.5277778 0.0555556 0.5277778), wk = 0.0030211 k( 328) = ( 0.5208333 0.0416667 0.5208333), wk = 0.0030211 k( 329) = ( 0.5138889 0.0277778 0.5138889), wk = 0.0030211 k( 330) = ( 0.5069444 0.0138889 0.5069444), wk = 0.0030211 k( 331) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030211 Dense grid: 121125 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 14163 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 110, 26) NL pseudopotentials 0.06 Mb ( 55, 68) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3368) G-vector shells 0.01 Mb ( 723) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.17 Mb ( 110, 104) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.05 Mb ( 68, 2, 26) The potential is recalculated from file : ./CdTe.save/charge-density.dat Starting wfc are 26 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 5.1 secs Computing kpt #: 2 total cpu time spent up to now is 5.3 secs Computing kpt #: 3 total cpu time spent up to now is 5.6 secs Computing kpt #: 4 total cpu time spent up to now is 5.8 secs Computing kpt #: 5 total cpu time spent up to now is 6.0 secs Computing kpt #: 6 total cpu time spent up to now is 6.3 secs Computing kpt #: 7 total cpu time spent up to now is 6.4 secs Computing kpt #: 8 total cpu time spent up to now is 6.6 secs Computing kpt #: 9 total cpu time spent up to now is 6.8 secs Computing kpt #: 10 total cpu time spent up to now is 7.0 secs Computing kpt #: 11 total cpu time spent up to now is 7.2 secs Computing kpt #: 12 total cpu time spent up to now is 7.3 secs Computing kpt #: 13 total cpu time spent up to now is 7.5 secs Computing kpt #: 14 total cpu time spent up to now is 7.6 secs Computing kpt #: 15 total cpu time spent up to now is 7.8 secs Computing kpt #: 16 total cpu time spent up to now is 8.0 secs Computing kpt #: 17 total cpu time spent up to now is 8.1 secs Computing kpt #: 18 total cpu time spent up to now is 8.2 secs Computing kpt #: 19 total cpu time spent up to now is 8.4 secs Computing kpt #: 20 total cpu time spent up to now is 8.5 secs Computing kpt #: 21 total cpu time spent up to now is 8.7 secs Computing kpt #: 22 total cpu time spent up to now is 8.8 secs Computing kpt #: 23 total cpu time spent up to now is 9.0 secs Computing kpt #: 24 total cpu time spent up to now is 9.1 secs Computing kpt #: 25 total cpu time spent up to now is 9.2 secs Computing kpt #: 26 total cpu time spent up to now is 9.4 secs Computing kpt #: 27 total cpu time spent up to now is 9.5 secs Computing kpt #: 28 total cpu time spent up to now is 9.7 secs Computing kpt #: 29 total cpu time spent up to now is 9.8 secs Computing kpt #: 30 total cpu time spent up to now is 9.9 secs Computing kpt #: 31 total cpu time spent up to now is 10.1 secs Computing kpt #: 32 total cpu time spent up to now is 10.5 secs Computing kpt #: 33 total cpu time spent up to now is 10.6 secs Computing kpt #: 34 total cpu time spent up to now is 10.8 secs Computing kpt #: 35 total cpu time spent up to now is 10.9 secs Computing kpt #: 36 total cpu time spent up to now is 11.0 secs Computing kpt #: 37 total cpu time spent up to now is 11.2 secs Computing kpt #: 38 total cpu time spent up to now is 11.3 secs Computing kpt #: 39 total cpu time spent up to now is 11.4 secs Computing kpt #: 40 total cpu time spent up to now is 11.5 secs Computing kpt #: 41 total cpu time spent up to now is 11.7 secs Computing kpt #: 42 total cpu time spent up to now is 11.8 secs Computing kpt #: 43 total cpu time spent up to now is 11.9 secs Computing kpt #: 44 total cpu time spent up to now is 12.0 secs Computing kpt #: 45 total cpu time spent up to now is 12.2 secs Computing kpt #: 46 total cpu time spent up to now is 12.3 secs Computing kpt #: 47 total cpu time spent up to now is 12.5 secs Computing kpt #: 48 total cpu time spent up to now is 12.6 secs Computing kpt #: 49 total cpu time spent up to now is 12.7 secs Computing kpt #: 50 total cpu time spent up to now is 12.9 secs Computing kpt #: 51 total cpu time spent up to now is 13.0 secs Computing kpt #: 52 total cpu time spent up to now is 13.1 secs Computing kpt #: 53 total cpu time spent up to now is 13.2 secs Computing kpt #: 54 total cpu time spent up to now is 13.4 secs Computing kpt #: 55 total cpu time spent up to now is 13.5 secs Computing kpt #: 56 total cpu time spent up to now is 13.6 secs Computing kpt #: 57 total cpu time spent up to now is 13.8 secs Computing kpt #: 58 total cpu time spent up to now is 13.9 secs Computing kpt #: 59 total cpu time spent up to now is 14.0 secs Computing kpt #: 60 total cpu time spent up to now is 14.2 secs Computing kpt #: 61 total cpu time spent up to now is 14.3 secs Computing kpt #: 62 total cpu time spent up to now is 14.4 secs Computing kpt #: 63 total cpu time spent up to now is 14.5 secs Computing kpt #: 64 total cpu time spent up to now is 14.7 secs Computing kpt #: 65 total cpu time spent up to now is 14.8 secs Computing kpt #: 66 total cpu time spent up to now is 14.9 secs Computing kpt #: 67 total cpu time spent up to now is 15.0 secs Computing kpt #: 68 total cpu time spent up to now is 15.1 secs Computing kpt #: 69 total cpu time spent up to now is 15.3 secs Computing kpt #: 70 total cpu time spent up to now is 15.4 secs Computing kpt #: 71 total cpu time spent up to now is 15.5 secs Computing kpt #: 72 total cpu time spent up to now is 15.6 secs Computing kpt #: 73 total cpu time spent up to now is 15.7 secs Computing kpt #: 74 total cpu time spent up to now is 15.8 secs Computing kpt #: 75 total cpu time spent up to now is 16.0 secs Computing kpt #: 76 total cpu time spent up to now is 16.1 secs Computing kpt #: 77 total cpu time spent up to now is 16.2 secs Computing kpt #: 78 total cpu time spent up to now is 16.3 secs Computing kpt #: 79 total cpu time spent up to now is 16.4 secs Computing kpt #: 80 total cpu time spent up to now is 16.5 secs Computing kpt #: 81 total cpu time spent up to now is 16.7 secs Computing kpt #: 82 total cpu time spent up to now is 16.8 secs Computing kpt #: 83 total cpu time spent up to now is 16.9 secs Computing kpt #: 84 total cpu time spent up to now is 17.0 secs Computing kpt #: 85 total cpu time spent up to now is 17.1 secs Computing kpt #: 86 total cpu time spent up to now is 17.2 secs Computing kpt #: 87 total cpu time spent up to now is 17.4 secs Computing kpt #: 88 total cpu time spent up to now is 17.5 secs Computing kpt #: 89 total cpu time spent up to now is 17.6 secs Computing kpt #: 90 total cpu time spent up to now is 17.7 secs Computing kpt #: 91 total cpu time spent up to now is 17.9 secs Computing kpt #: 92 total cpu time spent up to now is 18.0 secs Computing kpt #: 93 total cpu time spent up to now is 18.1 secs Computing kpt #: 94 total cpu time spent up to now is 18.3 secs Computing kpt #: 95 total cpu time spent up to now is 18.4 secs Computing kpt #: 96 total cpu time spent up to now is 18.6 secs Computing kpt #: 97 total cpu time spent up to now is 18.7 secs Computing kpt #: 98 total cpu time spent up to now is 18.8 secs Computing kpt #: 99 total cpu time spent up to now is 19.0 secs Computing kpt #: 100 total cpu time spent up to now is 19.1 secs Computing kpt #: 101 total cpu time spent up to now is 19.2 secs Computing kpt #: 102 total cpu time spent up to now is 19.3 secs Computing kpt #: 103 total cpu time spent up to now is 19.5 secs Computing kpt #: 104 total cpu time spent up to now is 19.6 secs Computing kpt #: 105 total cpu time spent up to now is 19.7 secs Computing kpt #: 106 total cpu time spent up to now is 19.8 secs Computing kpt #: 107 total cpu time spent up to now is 19.9 secs Computing kpt #: 108 total cpu time spent up to now is 20.0 secs Computing kpt #: 109 total cpu time spent up to now is 20.2 secs Computing kpt #: 110 total cpu time spent up to now is 20.3 secs Computing kpt #: 111 total cpu time spent up to now is 20.4 secs Computing kpt #: 112 total cpu time spent up to now is 20.5 secs Computing kpt #: 113 total cpu time spent up to now is 20.6 secs Computing kpt #: 114 total cpu time spent up to now is 20.7 secs Computing kpt #: 115 total cpu time spent up to now is 20.8 secs Computing kpt #: 116 total cpu time spent up to now is 21.0 secs Computing kpt #: 117 total cpu time spent up to now is 21.1 secs Computing kpt #: 118 total cpu time spent up to now is 21.2 secs Computing kpt #: 119 total cpu time spent up to now is 21.3 secs Computing kpt #: 120 total cpu time spent up to now is 21.4 secs Computing kpt #: 121 total cpu time spent up to now is 21.5 secs Computing kpt #: 122 total cpu time spent up to now is 21.7 secs Computing kpt #: 123 total cpu time spent up to now is 21.8 secs Computing kpt #: 124 total cpu time spent up to now is 21.9 secs Computing kpt #: 125 total cpu time spent up to now is 22.0 secs Computing kpt #: 126 total cpu time spent up to now is 22.1 secs Computing kpt #: 127 total cpu time spent up to now is 22.3 secs Computing kpt #: 128 total cpu time spent up to now is 22.4 secs Computing kpt #: 129 total cpu time spent up to now is 22.5 secs Computing kpt #: 130 total cpu time spent up to now is 22.6 secs Computing kpt #: 131 total cpu time spent up to now is 22.8 secs Computing kpt #: 132 total cpu time spent up to now is 22.9 secs Computing kpt #: 133 total cpu time spent up to now is 23.0 secs Computing kpt #: 134 total cpu time spent up to now is 23.2 secs Computing kpt #: 135 total cpu time spent up to now is 23.3 secs Computing kpt #: 136 total cpu time spent up to now is 23.4 secs Computing kpt #: 137 total cpu time spent up to now is 23.5 secs Computing kpt #: 138 total cpu time spent up to now is 23.7 secs Computing kpt #: 139 total cpu time spent up to now is 23.8 secs Computing kpt #: 140 total cpu time spent up to now is 24.0 secs Computing kpt #: 141 total cpu time spent up to now is 24.1 secs Computing kpt #: 142 total cpu time spent up to now is 24.2 secs Computing kpt #: 143 total cpu time spent up to now is 24.4 secs Computing kpt #: 144 total cpu time spent up to now is 24.6 secs Computing kpt #: 145 total cpu time spent up to now is 24.8 secs Computing kpt #: 146 total cpu time spent up to now is 25.1 secs Computing kpt #: 147 total cpu time spent up to now is 25.4 secs Computing kpt #: 148 total cpu time spent up to now is 25.6 secs Computing kpt #: 149 total cpu time spent up to now is 25.8 secs Computing kpt #: 150 total cpu time spent up to now is 26.1 secs Computing kpt #: 151 total cpu time spent up to now is 26.2 secs Computing kpt #: 152 total cpu time spent up to now is 26.4 secs Computing kpt #: 153 total cpu time spent up to now is 26.6 secs Computing kpt #: 154 total cpu time spent up 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total cpu time spent up to now is 30.5 secs Computing kpt #: 186 total cpu time spent up to now is 30.6 secs Computing kpt #: 187 total cpu time spent up to now is 30.7 secs Computing kpt #: 188 total cpu time spent up to now is 30.8 secs Computing kpt #: 189 total cpu time spent up to now is 30.9 secs Computing kpt #: 190 total cpu time spent up to now is 31.0 secs Computing kpt #: 191 total cpu time spent up to now is 31.1 secs Computing kpt #: 192 total cpu time spent up to now is 31.2 secs Computing kpt #: 193 total cpu time spent up to now is 31.3 secs Computing kpt #: 194 total cpu time spent up to now is 31.4 secs Computing kpt #: 195 total cpu time spent up to now is 31.5 secs Computing kpt #: 196 total cpu time spent up to now is 31.6 secs Computing kpt #: 197 total cpu time spent up to now is 31.7 secs Computing kpt #: 198 total cpu time spent up to now is 31.8 secs Computing kpt #: 199 total cpu time spent up to now is 31.9 secs Computing kpt #: 200 total cpu time spent up 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Computing kpt #: 216 total cpu time spent up to now is 33.9 secs Computing kpt #: 217 total cpu time spent up to now is 34.0 secs Computing kpt #: 218 total cpu time spent up to now is 34.1 secs Computing kpt #: 219 total cpu time spent up to now is 34.3 secs Computing kpt #: 220 total cpu time spent up to now is 34.4 secs Computing kpt #: 221 total cpu time spent up to now is 34.5 secs Computing kpt #: 222 total cpu time spent up to now is 34.7 secs Computing kpt #: 223 total cpu time spent up to now is 34.8 secs Computing kpt #: 224 total cpu time spent up to now is 34.9 secs Computing kpt #: 225 total cpu time spent up to now is 35.1 secs Computing kpt #: 226 total cpu time spent up to now is 35.2 secs Computing kpt #: 227 total cpu time spent up to now is 35.4 secs Computing kpt #: 228 total cpu time spent up to now is 35.5 secs Computing kpt #: 229 total cpu time spent up to now is 35.6 secs Computing kpt #: 230 total cpu time spent up to now is 35.8 secs Computing kpt #: 231 total cpu time spent up to now is 35.9 secs Computing kpt #: 232 total cpu time spent up to now is 36.0 secs Computing kpt #: 233 total cpu time spent up to now is 36.1 secs Computing kpt #: 234 total cpu time spent up to now is 36.2 secs Computing kpt #: 235 total cpu time spent up to now is 36.4 secs Computing kpt #: 236 total cpu time spent up to now is 36.5 secs Computing kpt #: 237 total cpu time spent up to now is 36.6 secs Computing kpt #: 238 total cpu time spent up to now is 36.7 secs Computing kpt #: 239 total cpu time spent up to now is 36.8 secs Computing kpt #: 240 total cpu time spent up to now is 36.9 secs Computing kpt #: 241 total cpu time spent up to now is 37.1 secs Computing kpt #: 242 total cpu time spent up to now is 37.2 secs Computing kpt #: 243 total cpu time spent up to now is 37.3 secs Computing kpt #: 244 total cpu time spent up to now is 37.4 secs Computing kpt #: 245 total cpu time spent up to now is 37.5 secs Computing kpt #: 246 total cpu time spent up to now is 37.6 secs Computing kpt #: 247 total cpu time spent up to now is 37.7 secs Computing kpt #: 248 total cpu time spent up to now is 37.9 secs Computing kpt #: 249 total cpu time spent up to now is 38.0 secs Computing kpt #: 250 total cpu time spent up to now is 38.1 secs Computing kpt #: 251 total cpu time spent up to now is 38.2 secs Computing kpt #: 252 total cpu time spent up to now is 38.3 secs Computing kpt #: 253 total cpu time spent up to now is 38.5 secs Computing kpt #: 254 total cpu time spent up to now is 38.6 secs Computing kpt #: 255 total cpu time spent up to now is 38.7 secs Computing kpt #: 256 total cpu time spent up to now is 38.8 secs Computing kpt #: 257 total cpu time spent up to now is 38.9 secs Computing kpt #: 258 total cpu time spent up to now is 39.0 secs Computing kpt #: 259 total cpu time spent up to now is 39.2 secs Computing kpt #: 260 total cpu time spent up to now is 39.3 secs Computing kpt #: 261 total cpu time spent up to now is 39.4 secs Computing kpt #: 262 total cpu time spent up to now is 39.5 secs Computing kpt #: 263 total cpu time spent up to now is 39.7 secs Computing kpt #: 264 total cpu time spent up to now is 39.8 secs Computing kpt #: 265 total cpu time spent up to now is 39.9 secs Computing kpt #: 266 total cpu time spent up to now is 40.0 secs Computing kpt #: 267 total cpu time spent up to now is 40.1 secs Computing kpt #: 268 total cpu time spent up to now is 40.3 secs Computing kpt #: 269 total cpu time spent up to now is 40.4 secs Computing kpt #: 270 total cpu time spent up to now is 40.6 secs Computing kpt #: 271 total cpu time spent up to now is 40.7 secs Computing kpt #: 272 total cpu time spent up to now is 40.8 secs Computing kpt #: 273 total cpu time spent up to now is 40.9 secs Computing kpt #: 274 total cpu time spent up to now is 41.0 secs Computing kpt #: 275 total cpu time spent up to now is 41.1 secs Computing kpt #: 276 total cpu time spent up to now is 41.2 secs Computing kpt #: 277 total cpu time spent up to now is 41.3 secs Computing kpt #: 278 total cpu time spent up to now is 41.4 secs Computing kpt #: 279 total cpu time spent up to now is 41.5 secs Computing kpt #: 280 total cpu time spent up to now is 41.6 secs Computing kpt #: 281 total cpu time spent up to now is 41.7 secs Computing kpt #: 282 total cpu time spent up to now is 41.8 secs Computing kpt #: 283 total cpu time spent up to now is 41.9 secs Computing kpt #: 284 total cpu time spent up to now is 42.0 secs Computing kpt #: 285 total cpu time spent up to now is 42.1 secs Computing kpt #: 286 total cpu time spent up to now is 42.2 secs Computing kpt #: 287 total cpu time spent up to now is 42.3 secs Computing kpt #: 288 total cpu time spent up to now is 42.4 secs Computing kpt #: 289 total cpu time spent up to now is 42.5 secs Computing kpt #: 290 total cpu time spent up to now is 42.6 secs Computing kpt #: 291 total cpu time spent up to now is 42.7 secs Computing kpt #: 292 total cpu time spent up to now is 42.9 secs Computing kpt #: 293 total cpu time spent up to now is 43.0 secs Computing kpt #: 294 total cpu time spent up to now is 43.1 secs Computing kpt #: 295 total cpu time spent up to now is 43.2 secs Computing kpt #: 296 total cpu time spent up to now is 43.3 secs Computing kpt #: 297 total cpu time spent up to now is 43.4 secs Computing kpt #: 298 total cpu time spent up to now is 43.6 secs Computing kpt #: 299 total cpu time spent up to now is 43.7 secs Computing kpt #: 300 total cpu time spent up to now is 43.8 secs Computing kpt #: 301 total cpu time spent up to now is 43.9 secs Computing kpt #: 302 total cpu time spent up to now is 44.1 secs Computing kpt #: 303 total cpu time spent up to now is 44.2 secs Computing kpt #: 304 total cpu time spent up to now is 44.3 secs Computing kpt #: 305 total cpu time spent up to now is 44.5 secs Computing kpt #: 306 total cpu time spent up to now is 44.6 secs Computing kpt #: 307 total cpu time spent up to now is 44.7 secs Computing kpt #: 308 total cpu time spent up to now is 44.8 secs Computing kpt #: 309 total cpu time spent up to now is 45.0 secs Computing kpt #: 310 total cpu time spent up to now is 45.1 secs Computing kpt #: 311 total cpu time spent up to now is 45.3 secs Computing kpt #: 312 total cpu time spent up to now is 45.4 secs Computing kpt #: 313 total cpu time spent up to now is 45.5 secs Computing kpt #: 314 total cpu time spent up to now is 45.7 secs Computing kpt #: 315 total cpu time spent up to now is 45.8 secs Computing kpt #: 316 total cpu time spent up to now is 46.0 secs Computing kpt #: 317 total cpu time spent up to now is 46.1 secs Computing kpt #: 318 total cpu time spent up to now is 46.2 secs Computing kpt #: 319 total cpu time spent up to now is 46.4 secs Computing kpt #: 320 total cpu time spent up to now is 46.5 secs Computing kpt #: 321 total cpu time spent up to now is 46.6 secs Computing kpt #: 322 total cpu time spent up to now is 46.8 secs Computing kpt #: 323 total cpu time spent up to now is 46.9 secs Computing kpt #: 324 total cpu time spent up to now is 47.0 secs Computing kpt #: 325 total cpu time spent up to now is 47.2 secs Computing kpt #: 326 total cpu time spent up to now is 47.3 secs Computing kpt #: 327 total cpu time spent up to now is 47.4 secs Computing kpt #: 328 total cpu time spent up to now is 47.6 secs Computing kpt #: 329 total cpu time spent up to now is 47.7 secs Computing kpt #: 330 total cpu time spent up to now is 47.8 secs Computing kpt #: 331 total cpu time spent up to now is 48.0 secs ethr = 5.56E-08, avg # of iterations = 17.6 total cpu time spent up to now is 48.0 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1807 PWs) bands (ev): -5.3360 -5.3360 -2.9628 -2.9628 -2.9628 -2.9628 -2.2776 -2.2776 -2.2776 -2.2776 -2.2594 -2.2594 4.5175 4.5175 5.1999 5.1999 5.4105 5.4105 5.4105 5.4105 12.3616 12.3616 12.5318 12.5318 12.5318 12.5318 k = 0.0100-0.0058 0.0082 ( 1807 PWs) bands (ev): -5.3352 -5.3352 -2.9629 -2.9629 -2.9628 -2.9628 -2.2777 -2.2777 -2.2776 -2.2776 -2.2593 -2.2593 4.5090 4.5090 5.1590 5.1590 5.4090 5.4090 5.4614 5.4614 12.3353 12.3353 12.5226 12.5226 12.5499 12.5499 k = 0.0200-0.0115 0.0163 ( 1807 PWs) bands (ev): -5.3328 -5.3328 -2.9630 -2.9630 -2.9628 -2.9628 -2.2781 -2.2781 -2.2775 -2.2775 -2.2592 -2.2592 4.4836 4.4836 5.0858 5.0858 5.4044 5.4044 5.5646 5.5646 12.2769 12.2769 12.4965 12.4965 12.5654 12.5654 k = 0.0300-0.0173 0.0245 ( 1807 PWs) bands (ev): -5.3289 -5.3289 -2.9633 -2.9633 -2.9628 -2.9628 -2.2787 -2.2787 -2.2775 -2.2775 -2.2591 -2.2591 4.4412 4.4412 5.0151 5.0151 5.3968 5.3968 5.6851 5.6851 12.2032 12.2032 12.4556 12.4556 12.5289 12.5289 k = 0.0400-0.0231 0.0327 ( 1799 PWs) bands (ev): -5.3233 -5.3233 -2.9636 -2.9636 -2.9627 -2.9627 -2.2795 -2.2795 -2.2774 -2.2774 -2.2589 -2.2589 4.3832 4.3832 4.9544 4.9544 5.3863 5.3863 5.8142 5.8142 12.1142 12.1142 12.4013 12.4013 12.4822 12.4822 k = 0.0500-0.0289 0.0408 ( 1799 PWs) bands (ev): -5.3163 -5.3163 -2.9639 -2.9639 -2.9626 -2.9626 -2.2804 -2.2804 -2.2772 -2.2772 -2.2586 -2.2586 4.3122 4.3122 4.9039 4.9039 5.3728 5.3728 5.9487 5.9487 12.0025 12.0025 12.3356 12.3356 12.3869 12.3869 k = 0.0600-0.0346 0.0490 ( 1788 PWs) bands (ev): -5.3077 -5.3077 -2.9643 -2.9643 -2.9625 -2.9625 -2.2816 -2.2816 -2.2771 -2.2771 -2.2583 -2.2583 4.2318 4.2318 4.8613 4.8613 5.3566 5.3566 6.0870 6.0870 11.8620 11.8620 12.2612 12.2612 12.2997 12.2997 k = 0.0700-0.0404 0.0572 ( 1780 PWs) bands (ev): -5.2977 -5.2977 -2.9648 -2.9648 -2.9624 -2.9624 -2.2828 -2.2828 -2.2769 -2.2769 -2.2579 -2.2579 4.1452 4.1452 4.8242 4.8242 5.3376 5.3376 6.2278 6.2278 11.6954 11.6954 12.1809 12.1809 12.2304 12.2304 k = 0.0800-0.0462 0.0653 ( 1772 PWs) bands (ev): -5.2863 -5.2863 -2.9652 -2.9652 -2.9622 -2.9622 -2.2842 -2.2842 -2.2768 -2.2768 -2.2574 -2.2574 4.0554 4.0554 4.7903 4.7903 5.3160 5.3160 6.3700 6.3700 11.5117 11.5117 12.0969 12.0969 12.1771 12.1771 k = 0.0900-0.0520 0.0735 ( 1780 PWs) bands (ev): -5.2735 -5.2735 -2.9656 -2.9656 -2.9621 -2.9621 -2.2855 -2.2855 -2.2766 -2.2766 -2.2568 -2.2568 3.9643 3.9643 4.7581 4.7581 5.2919 5.2919 6.5125 6.5125 11.3193 11.3193 12.0106 12.0107 12.1358 12.1358 k = 0.1000-0.0577 0.0816 ( 1780 PWs) bands (ev): -5.2595 -5.2595 -2.9659 -2.9659 -2.9619 -2.9619 -2.2869 -2.2869 -2.2764 -2.2764 -2.2561 -2.2561 3.8732 3.8732 4.7264 4.7264 5.2654 5.2654 6.6539 6.6539 11.1243 11.1243 11.9233 11.9233 12.1041 12.1041 k = 0.1100-0.0635 0.0898 ( 1780 PWs) bands (ev): -5.2443 -5.2443 -2.9662 -2.9662 -2.9617 -2.9617 -2.2882 -2.2882 -2.2763 -2.2763 -2.2553 -2.2553 3.7832 3.7832 4.6948 4.6948 5.2367 5.2367 6.7927 6.7927 10.9314 10.9314 11.8357 11.8357 12.0801 12.0801 k = 0.1200-0.0693 0.0980 ( 1780 PWs) bands (ev): -5.2279 -5.2279 -2.9662 -2.9662 -2.9615 -2.9615 -2.2894 -2.2894 -2.2762 -2.2762 -2.2545 -2.2545 3.6949 3.6949 4.6626 4.6626 5.2060 5.2060 6.9270 6.9270 10.7443 10.7443 11.7485 11.7485 12.0630 12.0630 k = 0.1300-0.0751 0.1061 ( 1776 PWs) bands (ev): -5.2106 -5.2106 -2.9661 -2.9661 -2.9613 -2.9613 -2.2903 -2.2903 -2.2761 -2.2761 -2.2535 -2.2535 3.6086 3.6086 4.6297 4.6297 5.1734 5.1734 7.0541 7.0541 10.5670 10.5670 11.6620 11.6620 12.0521 12.0521 k = 0.1400-0.0808 0.1143 ( 1784 PWs) bands (ev): -5.1923 -5.1923 -2.9657 -2.9657 -2.9611 -2.9611 -2.2911 -2.2911 -2.2760 -2.2760 -2.2523 -2.2523 3.5248 3.5248 4.5961 4.5961 5.1390 5.1390 7.1708 7.1708 10.4034 10.4034 11.5767 11.5767 12.0469 12.0469 k = 0.1500-0.0866 0.1225 ( 1780 PWs) bands (ev): -5.1733 -5.1733 -2.9650 -2.9650 -2.9608 -2.9608 -2.2915 -2.2915 -2.2760 -2.2760 -2.2511 -2.2511 3.4436 3.4436 4.5615 4.5615 5.1032 5.1032 7.2730 7.2730 10.2583 10.2583 11.4928 11.4928 12.0473 12.0473 k = 0.1600-0.0924 0.1306 ( 1780 PWs) bands (ev): -5.1535 -5.1535 -2.9640 -2.9640 -2.9606 -2.9606 -2.2915 -2.2915 -2.2759 -2.2759 -2.2498 -2.2498 3.3651 3.3651 4.5261 4.5261 5.0659 5.0659 7.3560 7.3560 10.1369 10.1369 11.4106 11.4106 12.0529 12.0529 k = 0.1700-0.0981 0.1388 ( 1776 PWs) bands (ev): -5.1332 -5.1332 -2.9624 -2.9624 -2.9603 -2.9603 -2.2910 -2.2910 -2.2759 -2.2759 -2.2484 -2.2484 3.2894 3.2894 4.4899 4.4899 5.0275 5.0275 7.4142 7.4142 10.0449 10.0449 11.3301 11.3301 12.0635 12.0635 k = 0.1800-0.1039 0.1470 ( 1760 PWs) bands (ev): -5.1125 -5.1125 -2.9604 -2.9604 -2.9600 -2.9600 -2.2900 -2.2900 -2.2760 -2.2760 -2.2468 -2.2468 3.2166 3.2166 4.4531 4.4531 4.9880 4.9880 7.4429 7.4429 9.9875 9.9875 11.2516 11.2516 12.0789 12.0789 k = 0.1900-0.1097 0.1551 ( 1764 PWs) bands (ev): -5.0914 -5.0914 -2.9597 -2.9597 -2.9579 -2.9579 -2.2885 -2.2885 -2.2760 -2.2760 -2.2452 -2.2452 3.1466 3.1466 4.4156 4.4156 4.9477 4.9477 7.4386 7.4386 9.9681 9.9681 11.1751 11.1751 12.0989 12.0989 k = 0.2000-0.1155 0.1633 ( 1764 PWs) bands (ev): -5.0702 -5.0702 -2.9594 -2.9594 -2.9547 -2.9547 -2.2862 -2.2862 -2.2761 -2.2761 -2.2435 -2.2435 3.0795 3.0795 4.3777 4.3777 4.9068 4.9068 7.4010 7.4010 9.9873 9.9873 11.1008 11.1008 12.1234 12.1234 k = 0.2100-0.1212 0.1715 ( 1764 PWs) bands (ev): -5.0490 -5.0490 -2.9591 -2.9591 -2.9508 -2.9508 -2.2832 -2.2832 -2.2762 -2.2762 -2.2416 -2.2416 3.0153 3.0153 4.3394 4.3394 4.8654 4.8654 7.3326 7.3326 10.0425 10.0425 11.0286 11.0286 12.1521 12.1521 k = 0.2200-0.1270 0.1796 ( 1756 PWs) bands (ev): -5.0279 -5.0279 -2.9588 -2.9588 -2.9462 -2.9462 -2.2793 -2.2793 -2.2763 -2.2763 -2.2397 -2.2397 2.9538 2.9538 4.3009 4.3009 4.8237 4.8237 7.2382 7.2382 10.1291 10.1291 10.9587 10.9587 12.1848 12.1848 k = 0.2300-0.1328 0.1878 ( 1748 PWs) bands (ev): -5.0070 -5.0070 -2.9585 -2.9585 -2.9409 -2.9409 -2.2764 -2.2764 -2.2746 -2.2746 -2.2378 -2.2378 2.8951 2.8951 4.2624 4.2624 4.7819 4.7819 7.1231 7.1231 10.2417 10.2417 10.8911 10.8911 12.2214 12.2214 k = 0.2400-0.1386 0.1960 ( 1748 PWs) bands (ev): -4.9866 -4.9866 -2.9582 -2.9582 -2.9348 -2.9348 -2.2766 -2.2766 -2.2688 -2.2688 -2.2358 -2.2358 2.8391 2.8391 4.2239 4.2239 4.7401 4.7401 6.9928 6.9928 10.3749 10.3749 10.8258 10.8258 12.2616 12.2616 k = 0.2500-0.1443 0.2041 ( 1748 PWs) bands (ev): -4.9667 -4.9667 -2.9579 -2.9579 -2.9279 -2.9279 -2.2767 -2.2767 -2.2620 -2.2620 -2.2337 -2.2337 2.7858 2.7858 4.1856 4.1856 4.6985 4.6985 6.8515 6.8515 10.5241 10.5241 10.7628 10.7628 12.3052 12.3052 k = 0.2600-0.1501 0.2123 ( 1748 PWs) bands (ev): -4.9474 -4.9474 -2.9576 -2.9576 -2.9203 -2.9203 -2.2769 -2.2769 -2.2541 -2.2541 -2.2316 -2.2316 2.7349 2.7349 4.1476 4.1476 4.6572 4.6572 6.7031 6.7031 10.6858 10.6858 10.7023 10.7023 12.3521 12.3521 k = 0.2700-0.1559 0.2205 ( 1748 PWs) bands (ev): -4.9289 -4.9289 -2.9573 -2.9573 -2.9119 -2.9119 -2.2770 -2.2770 -2.2449 -2.2449 -2.2294 -2.2294 2.6866 2.6866 4.1101 4.1101 4.6165 4.6165 6.5503 6.5503 10.6442 10.6442 10.8569 10.8569 12.4020 12.4020 k = 0.2800-0.1617 0.2286 ( 1736 PWs) bands (ev): -4.9112 -4.9112 -2.9570 -2.9570 -2.9028 -2.9028 -2.2772 -2.2772 -2.2345 -2.2345 -2.2272 -2.2272 2.6407 2.6407 4.0732 4.0732 4.5764 4.5764 6.3954 6.3954 10.5885 10.5885 11.0352 11.0352 12.4547 12.4547 k = 0.2900-0.1674 0.2368 ( 1736 PWs) bands (ev): -4.8944 -4.8944 -2.9567 -2.9567 -2.8932 -2.8932 -2.2773 -2.2773 -2.2251 -2.2251 -2.2228 -2.2228 2.5971 2.5971 4.0371 4.0371 4.5372 4.5372 6.2400 6.2400 10.5352 10.5352 11.2185 11.2185 12.5099 12.5099 k = 0.3000-0.1732 0.2449 ( 1736 PWs) bands (ev): -4.8787 -4.8787 -2.9564 -2.9564 -2.8831 -2.8831 -2.2774 -2.2774 -2.2229 -2.2229 -2.2098 -2.2098 2.5557 2.5557 4.0018 4.0018 4.4988 4.4988 6.0856 6.0856 10.4844 10.4844 11.4055 11.4055 12.5675 12.5675 k = 0.3100-0.1790 0.2531 ( 1744 PWs) bands (ev): -4.8640 -4.8640 -2.9561 -2.9561 -2.8725 -2.8725 -2.2776 -2.2776 -2.2207 -2.2207 -2.1954 -2.1954 2.5166 2.5166 3.9676 3.9676 4.4615 4.4615 5.9334 5.9334 10.4360 10.4360 11.5946 11.5946 12.6272 12.6272 k = 0.3200-0.1848 0.2613 ( 1744 PWs) bands (ev): -4.8503 -4.8503 -2.9558 -2.9558 -2.8618 -2.8618 -2.2777 -2.2777 -2.2185 -2.2185 -2.1796 -2.1796 2.4795 2.4795 3.9344 3.9344 4.4254 4.4254 5.7841 5.7841 10.3901 10.3901 11.7845 11.7845 12.6888 12.6888 k = 0.3300-0.1905 0.2694 ( 1752 PWs) bands (ev): -4.8378 -4.8378 -2.9555 -2.9555 -2.8509 -2.8509 -2.2779 -2.2779 -2.2164 -2.2164 -2.1626 -2.1626 2.4444 2.4444 3.9025 3.9025 4.3905 4.3905 5.6387 5.6387 10.3467 10.3467 11.9739 11.9739 12.7523 12.7523 k = 0.3400-0.1963 0.2776 ( 1752 PWs) bands (ev): -4.8264 -4.8264 -2.9552 -2.9552 -2.8400 -2.8400 -2.2780 -2.2780 -2.2143 -2.2143 -2.1443 -2.1443 2.4114 2.4114 3.8719 3.8719 4.3571 4.3571 5.4979 5.4979 10.3058 10.3058 12.1613 12.1613 12.8176 12.8176 k = 0.3500-0.2021 0.2858 ( 1744 PWs) bands (ev): -4.8160 -4.8160 -2.9550 -2.9550 -2.8293 -2.8293 -2.2781 -2.2781 -2.2123 -2.2123 -2.1249 -2.1249 2.3802 2.3802 3.8427 3.8427 4.3252 4.3252 5.3623 5.3623 10.2673 10.2673 12.3451 12.3451 12.8852 12.8852 k = 0.3600-0.2078 0.2939 ( 1744 PWs) bands (ev): -4.8067 -4.8067 -2.9547 -2.9547 -2.8188 -2.8188 -2.2783 -2.2783 -2.2103 -2.2103 -2.1046 -2.1046 2.3509 2.3509 3.8151 3.8151 4.2949 4.2949 5.2324 5.2324 10.2313 10.2313 12.5226 12.5226 12.9559 12.9559 k = 0.3700-0.2136 0.3021 ( 1744 PWs) bands (ev): -4.7984 -4.7984 -2.9545 -2.9545 -2.8088 -2.8088 -2.2784 -2.2784 -2.2084 -2.2084 -2.0835 -2.0835 2.3234 2.3234 3.7891 3.7891 4.2662 4.2662 5.1088 5.1088 10.1978 10.1978 12.6901 12.6901 13.0323 13.0323 k = 0.3800-0.2194 0.3103 ( 1744 PWs) bands (ev): -4.7910 -4.7910 -2.9543 -2.9543 -2.7992 -2.7992 -2.2785 -2.2785 -2.2066 -2.2066 -2.0620 -2.0620 2.2978 2.2978 3.7648 3.7648 4.2394 4.2394 4.9920 4.9920 10.1668 10.1668 12.8410 12.8410 13.1192 13.1192 k = 0.3900-0.2252 0.3184 ( 1744 PWs) bands (ev): -4.7845 -4.7845 -2.9541 -2.9541 -2.7902 -2.7902 -2.2786 -2.2786 -2.2049 -2.2049 -2.0402 -2.0402 2.2739 2.2739 3.7423 3.7423 4.2144 4.2144 4.8825 4.8825 10.1383 10.1383 12.9666 12.9666 13.2235 13.2235 k = 0.4000-0.2309 0.3266 ( 1736 PWs) bands (ev): -4.7789 -4.7789 -2.9539 -2.9539 -2.7819 -2.7819 -2.2786 -2.2786 -2.2033 -2.2033 -2.0186 -2.0186 2.2518 2.2518 3.7217 3.7217 4.1913 4.1913 4.7807 4.7807 10.1122 10.1122 13.0641 13.0641 13.3463 13.3463 k = 0.4100-0.2367 0.3348 ( 1748 PWs) bands (ev): -4.7741 -4.7741 -2.9537 -2.9537 -2.7743 -2.7743 -2.2787 -2.2787 -2.2018 -2.2018 -1.9974 -1.9974 2.2316 2.2316 3.7030 3.7030 4.1703 4.1703 4.6871 4.6871 10.0886 10.0886 13.1404 13.1404 13.4787 13.4787 k = 0.4200-0.2425 0.3429 ( 1748 PWs) bands (ev): -4.7699 -4.7699 -2.9536 -2.9536 -2.7674 -2.7674 -2.2788 -2.2788 -2.2004 -2.2004 -1.9771 -1.9771 2.2132 2.2132 3.6863 3.6863 4.1513 4.1513 4.6021 4.6021 10.0675 10.0675 13.2033 13.2033 13.6110 13.6110 k = 0.4300-0.2483 0.3511 ( 1748 PWs) bands (ev): -4.7664 -4.7664 -2.9534 -2.9534 -2.7613 -2.7613 -2.2789 -2.2789 -2.1992 -2.1992 -1.9580 -1.9580 2.1967 2.1967 3.6716 3.6716 4.1344 4.1344 4.5260 4.5260 10.0489 10.0489 13.2569 13.2569 13.7368 13.7368 k = 0.4400-0.2540 0.3593 ( 1748 PWs) bands (ev): -4.7636 -4.7636 -2.9533 -2.9533 -2.7561 -2.7561 -2.2789 -2.2789 -2.1982 -2.1982 -1.9406 -1.9406 2.1821 2.1821 3.6589 3.6589 4.1196 4.1196 4.4592 4.4592 10.0328 10.0328 13.3031 13.3031 13.8522 13.8522 k = 0.4500-0.2598 0.3674 ( 1748 PWs) bands (ev): -4.7612 -4.7612 -2.9532 -2.9532 -2.7516 -2.7516 -2.2790 -2.2790 -2.1972 -2.1972 -1.9251 -1.9251 2.1697 2.1697 3.6482 3.6482 4.1071 4.1071 4.4020 4.4020 10.0191 10.0191 13.3425 13.3425 13.9543 13.9543 k = 0.4600-0.2656 0.3756 ( 1748 PWs) bands (ev): -4.7594 -4.7594 -2.9531 -2.9531 -2.7479 -2.7479 -2.2790 -2.2790 -2.1965 -2.1965 -1.9119 -1.9119 2.1593 2.1593 3.6395 3.6395 4.0968 4.0968 4.3548 4.3548 10.0080 10.0080 13.3750 13.3750 13.9964 13.9964 k = 0.4700-0.2714 0.3838 ( 1740 PWs) bands (ev): -4.7580 -4.7580 -2.9531 -2.9531 -2.7451 -2.7451 -2.2790 -2.2790 -2.1959 -2.1959 -1.9013 -1.9013 2.1512 2.1512 3.6328 3.6328 4.0887 4.0887 4.3178 4.3178 9.9993 9.9993 13.4006 13.4006 14.0256 14.0256 k = 0.4800-0.2771 0.3919 ( 1740 PWs) bands (ev): -4.7570 -4.7570 -2.9530 -2.9530 -2.7430 -2.7430 -2.2790 -2.2790 -2.1955 -2.1955 -1.8935 -1.8935 2.1453 2.1453 3.6281 3.6281 4.0829 4.0829 4.2911 4.2911 9.9931 9.9931 13.4191 13.4191 14.0469 14.0469 k = 0.4900-0.2829 0.4001 ( 1748 PWs) bands (ev): -4.7564 -4.7564 -2.9530 -2.9530 -2.7418 -2.7418 -2.2791 -2.2791 -2.1952 -2.1952 -1.8888 -1.8888 2.1418 2.1418 3.6252 3.6252 4.0795 4.0795 4.2751 4.2751 9.9894 9.9894 13.4303 13.4303 14.0598 14.0598 k = 0.5000-0.2887 0.4082 ( 1756 PWs) bands (ev): -4.7562 -4.7562 -2.9530 -2.9530 -2.7414 -2.7414 -2.2791 -2.2791 -2.1951 -2.1951 -1.8872 -1.8872 2.1406 2.1406 3.6243 3.6243 4.0783 4.0783 4.2697 4.2697 9.9881 9.9881 13.4341 13.4341 14.0642 14.0642 k = 0.5000-0.2887 0.4082 ( 1756 PWs) bands (ev): -4.7562 -4.7562 -2.9530 -2.9530 -2.7414 -2.7414 -2.2791 -2.2791 -2.1951 -2.1951 -1.8872 -1.8872 2.1406 2.1406 3.6243 3.6243 4.0783 4.0783 4.2697 4.2697 9.9881 9.9881 13.4341 13.4341 14.0642 14.0642 k = 0.5000-0.2771 0.4164 ( 1752 PWs) bands (ev): -4.7558 -4.7558 -2.9530 -2.9530 -2.7415 -2.7415 -2.2791 -2.2791 -2.1952 -2.1952 -1.8876 -1.8876 2.1418 2.1418 3.6142 3.6142 4.0472 4.0472 4.3132 4.3132 9.9921 9.9921 13.4266 13.4266 14.0548 14.0548 k = 0.5000-0.2656 0.4246 ( 1744 PWs) bands (ev): -4.7548 -4.7548 -2.9531 -2.9531 -2.7419 -2.7419 -2.2793 -2.2793 -2.1955 -2.1955 -1.8888 -1.8888 2.1455 2.1455 3.5847 3.5847 3.9921 3.9921 4.4048 4.4048 10.0040 10.0040 13.4028 13.4028 14.0288 14.0288 k = 0.5000-0.2540 0.4327 ( 1744 PWs) bands (ev): -4.7530 -4.7530 -2.9533 -2.9533 -2.7426 -2.7426 -2.2796 -2.2796 -2.1960 -2.1960 -1.8907 -1.8907 2.1516 2.1516 3.5380 3.5380 3.9404 3.9404 4.5149 4.5149 10.0238 10.0238 13.3585 13.3585 13.9924 13.9924 k = 0.5000-0.2425 0.4409 ( 1748 PWs) bands (ev): -4.7505 -4.7505 -2.9536 -2.9536 -2.7436 -2.7436 -2.2801 -2.2801 -2.1966 -2.1966 -1.8933 -1.8933 2.1600 2.1600 3.4784 3.4784 3.8961 3.8961 4.6353 4.6353 10.0513 10.0513 13.2885 13.2885 13.9538 13.9538 k = 0.5000-0.2309 0.4491 ( 1748 PWs) bands (ev): -4.7473 -4.7473 -2.9540 -2.9540 -2.7448 -2.7448 -2.2806 -2.2806 -2.1974 -2.1974 -1.8966 -1.8966 2.1708 2.1708 3.4108 3.4108 3.8570 3.8570 4.7632 4.7632 10.0864 10.0864 13.1896 13.1896 13.9194 13.9194 k = 0.5000-0.2194 0.4572 ( 1748 PWs) bands (ev): -4.7436 -4.7436 -2.9544 -2.9544 -2.7462 -2.7462 -2.2813 -2.2813 -2.1984 -2.1984 -1.9004 -1.9004 2.1840 2.1840 3.3396 3.3396 3.8206 3.8206 4.8970 4.8970 10.1289 10.1289 13.0627 13.0627 13.8896 13.8896 k = 0.5000-0.2078 0.4654 ( 1748 PWs) bands (ev): -4.7393 -4.7393 -2.9550 -2.9550 -2.7479 -2.7479 -2.2820 -2.2820 -2.1996 -2.1996 -1.9048 -1.9048 2.1993 2.1993 3.2676 3.2676 3.7847 3.7847 5.0359 5.0359 10.1786 10.1786 12.9118 12.9118 13.8575 13.8575 k = 0.5000-0.1963 0.4736 ( 1746 PWs) bands (ev): -4.7345 -4.7345 -2.9556 -2.9556 -2.7498 -2.7498 -2.2829 -2.2829 -2.2009 -2.2009 -1.9096 -1.9096 2.2167 2.2167 3.1970 3.1970 3.7481 3.7481 5.1793 5.1793 10.2351 10.2351 12.7423 12.7423 13.8135 13.8135 k = 0.5000-0.1848 0.4817 ( 1746 PWs) bands (ev): -4.7292 -4.7292 -2.9563 -2.9563 -2.7518 -2.7518 -2.2838 -2.2838 -2.2024 -2.2024 -1.9147 -1.9147 2.2361 2.2361 3.1290 3.1290 3.7101 3.7101 5.3264 5.3264 10.2982 10.2982 12.5592 12.5592 13.7538 13.7538 k = 0.5000-0.1732 0.4899 ( 1750 PWs) bands (ev): -4.7236 -4.7236 -2.9570 -2.9570 -2.7541 -2.7541 -2.2848 -2.2848 -2.2040 -2.2040 -1.9201 -1.9201 2.2574 2.2574 3.0645 3.0645 3.6705 3.6705 5.4770 5.4770 10.3676 10.3676 12.3665 12.3665 13.6808 13.6808 k = 0.5000-0.1617 0.4981 ( 1752 PWs) bands (ev): -4.7177 -4.7177 -2.9579 -2.9579 -2.7564 -2.7564 -2.2859 -2.2859 -2.2057 -2.2057 -1.9256 -1.9256 2.2803 2.2803 3.0040 3.0040 3.6292 3.6292 5.6303 5.6303 10.4429 10.4429 12.1675 12.1675 13.5974 13.5974 k = 0.5000-0.1501 0.5062 ( 1750 PWs) bands (ev): -4.7116 -4.7116 -2.9588 -2.9588 -2.7588 -2.7588 -2.2870 -2.2870 -2.2074 -2.2074 -1.9312 -1.9312 2.3045 2.3045 2.9483 2.9483 3.5862 3.5862 5.7859 5.7859 10.5238 10.5238 11.9649 11.9649 13.5059 13.5059 k = 0.5000-0.1386 0.5144 ( 1750 PWs) bands (ev): -4.7055 -4.7055 -2.9597 -2.9597 -2.7614 -2.7614 -2.2881 -2.2881 -2.2093 -2.2093 -1.9367 -1.9367 2.3297 2.3297 2.8977 2.8977 3.5416 3.5416 5.9432 5.9432 10.6096 10.6096 11.7610 11.7610 13.4076 13.4076 k = 0.5000-0.1270 0.5226 ( 1754 PWs) bands (ev): -4.6993 -4.6993 -2.9607 -2.9607 -2.7639 -2.7639 -2.2893 -2.2893 -2.2112 -2.2112 -1.9421 -1.9421 2.3553 2.3553 2.8528 2.8528 3.4957 3.4957 6.1013 6.1013 10.6999 10.6999 11.5580 11.5580 13.3035 13.3035 k = 0.5000-0.1155 0.5307 ( 1754 PWs) bands (ev): -4.6932 -4.6932 -2.9617 -2.9617 -2.7664 -2.7664 -2.2904 -2.2904 -2.2130 -2.2130 -1.9473 -1.9473 2.3805 2.3805 2.8143 2.8143 3.4488 3.4488 6.2595 6.2595 10.7930 10.7930 11.3587 11.3587 13.1946 13.1946 k = 0.5000-0.1039 0.5389 ( 1750 PWs) bands (ev): -4.6873 -4.6873 -2.9628 -2.9628 -2.7688 -2.7688 -2.2916 -2.2916 -2.2149 -2.2149 -1.9521 -1.9521 2.4045 2.4045 2.7832 2.7832 3.4010 3.4010 6.4165 6.4165 10.8833 10.8833 11.1704 11.1704 13.0816 13.0816 k = 0.5000-0.0924 0.5471 ( 1754 PWs) bands (ev): -4.6817 -4.6817 -2.9638 -2.9638 -2.7711 -2.7711 -2.2927 -2.2927 -2.2166 -2.2166 -1.9566 -1.9566 2.4257 2.4257 2.7608 2.7608 3.3527 3.3527 6.5711 6.5711 10.9051 10.9051 11.0605 11.0605 12.9651 12.9651 k = 0.5000-0.0808 0.5552 ( 1754 PWs) bands (ev): -4.6764 -4.6764 -2.9647 -2.9647 -2.7733 -2.7733 -2.2937 -2.2937 -2.2183 -2.2183 -1.9607 -1.9607 2.4426 2.4426 2.7482 2.7482 3.3043 3.3043 6.7213 6.7213 10.7573 10.7573 11.1317 11.1317 12.8458 12.8458 k = 0.5000-0.0693 0.5634 ( 1754 PWs) bands (ev): -4.6717 -4.6717 -2.9657 -2.9657 -2.7753 -2.7753 -2.2947 -2.2947 -2.2198 -2.2198 -1.9643 -1.9643 2.4541 2.4541 2.7464 2.7464 3.2561 3.2561 6.8648 6.8648 10.5897 10.5897 11.2366 11.2366 12.7244 12.7244 k = 0.5000-0.0577 0.5715 ( 1752 PWs) bands (ev): -4.6675 -4.6675 -2.9665 -2.9665 -2.7770 -2.7770 -2.2955 -2.2955 -2.2211 -2.2211 -1.9675 -1.9675 2.4600 2.4600 2.7551 2.7551 3.2089 3.2089 6.9986 6.9986 10.4320 10.4320 11.3483 11.3483 12.6015 12.6015 k = 0.5000-0.0462 0.5797 ( 1756 PWs) bands (ev): -4.6640 -4.6640 -2.9672 -2.9672 -2.7785 -2.7785 -2.2962 -2.2962 -2.2223 -2.2223 -1.9700 -1.9700 2.4615 2.4615 2.7724 2.7724 3.1632 3.1632 7.1189 7.1189 10.2912 10.2912 11.4633 11.4633 12.4779 12.4779 k = 0.5000-0.0346 0.5879 ( 1756 PWs) bands (ev): -4.6612 -4.6612 -2.9678 -2.9678 -2.7796 -2.7796 -2.2968 -2.2968 -2.2232 -2.2232 -1.9721 -1.9721 2.4604 2.4604 2.7953 2.7953 3.1205 3.1205 7.2210 7.2210 10.1728 10.1728 11.5799 11.5799 12.3547 12.3547 k = 0.5000-0.0231 0.5960 ( 1756 PWs) bands (ev): -4.6592 -4.6592 -2.9682 -2.9682 -2.7805 -2.7805 -2.2973 -2.2973 -2.2239 -2.2239 -1.9735 -1.9735 2.4584 2.4584 2.8197 2.8197 3.0831 3.0831 7.2995 7.2995 10.0824 10.0824 11.6960 11.6960 12.2339 12.2339 k = 0.5000-0.0115 0.6042 ( 1756 PWs) bands (ev): -4.6579 -4.6579 -2.9685 -2.9685 -2.7810 -2.7810 -2.2975 -2.2975 -2.2243 -2.2243 -1.9744 -1.9744 2.4568 2.4568 2.8399 2.8399 3.0556 3.0556 7.3493 7.3493 10.0254 10.0254 11.8045 11.8045 12.1226 12.1226 k = 0.5000 0.0000 0.6124 ( 1744 PWs) bands (ev): -4.6575 -4.6575 -2.9686 -2.9686 -2.7812 -2.7812 -2.2976 -2.2976 -2.2244 -2.2244 -1.9747 -1.9747 2.4562 2.4562 2.8482 2.8482 3.0449 3.0449 7.3664 7.3664 10.0059 10.0059 11.8655 11.8655 12.0607 12.0607 k = 0.5000 0.0000 0.6124 ( 1744 PWs) bands (ev): -4.6575 -4.6575 -2.9686 -2.9686 -2.7812 -2.7812 -2.2976 -2.2976 -2.2244 -2.2244 -1.9747 -1.9747 2.4562 2.4562 2.8482 2.8482 3.0449 3.0449 7.3664 7.3664 10.0059 10.0059 11.8655 11.8655 12.0607 12.0607 k = 0.4931 0.0120 0.6124 ( 1753 PWs) bands (ev): -4.6576 -4.6576 -2.9686 -2.9686 -2.7812 -2.7812 -2.2976 -2.2976 -2.2244 -2.2244 -1.9750 -1.9750 2.4499 2.4499 2.8453 2.8453 3.0582 3.0582 7.3581 7.3581 10.0137 10.0137 11.8341 11.8341 12.0946 12.0946 k = 0.4861 0.0241 0.6124 ( 1755 PWs) bands (ev): -4.6580 -4.6580 -2.9685 -2.9685 -2.7814 -2.7814 -2.2976 -2.2976 -2.2242 -2.2242 -1.9758 -1.9758 2.4339 2.4339 2.8333 2.8333 3.0983 3.0983 7.3334 7.3334 10.0370 10.0370 11.7723 11.7723 12.1641 12.1641 k = 0.4792 0.0361 0.6124 ( 1755 PWs) bands (ev): -4.6586 -4.6586 -2.9683 -2.9683 -2.7816 -2.7816 -2.2975 -2.2975 -2.2240 -2.2240 -1.9770 -1.9770 2.4120 2.4120 2.8141 2.8141 3.1596 3.1596 7.2926 7.2926 10.0753 10.0753 11.7063 11.7063 12.2435 12.2435 k = 0.4722 0.0481 0.6124 ( 1755 PWs) bands (ev): -4.6594 -4.6594 -2.9682 -2.9682 -2.7820 -2.7820 -2.2974 -2.2974 -2.2236 -2.2236 -1.9787 -1.9787 2.3871 2.3871 2.7913 2.7913 3.2349 3.2349 7.2369 7.2369 10.1273 10.1273 11.6437 11.6437 12.3255 12.3255 k = 0.4653 0.0601 0.6124 ( 1753 PWs) bands (ev): -4.6603 -4.6603 -2.9679 -2.9679 -2.7823 -2.7823 -2.2974 -2.2974 -2.2232 -2.2232 -1.9806 -1.9806 2.3609 2.3609 2.7676 2.7676 3.3195 3.3195 7.1681 7.1681 10.1910 10.1910 11.5873 11.5873 12.4077 12.4077 k = 0.4583 0.0722 0.6124 ( 1755 PWs) bands (ev): -4.6613 -4.6613 -2.9677 -2.9677 -2.7827 -2.7827 -2.2973 -2.2973 -2.2227 -2.2227 -1.9828 -1.9828 2.3349 2.3349 2.7441 2.7441 3.4105 3.4105 7.0880 7.0880 10.2641 10.2641 11.5389 11.5389 12.4886 12.4886 k = 0.4514 0.0842 0.6124 ( 1755 PWs) bands (ev): -4.6623 -4.6623 -2.9674 -2.9674 -2.7831 -2.7831 -2.2973 -2.2973 -2.2221 -2.2221 -1.9851 -1.9851 2.3097 2.3097 2.7217 2.7217 3.5058 3.5058 6.9988 6.9988 10.3435 10.3435 11.5000 11.5000 12.5674 12.5674 k = 0.4444 0.0962 0.6124 ( 1751 PWs) bands (ev): -4.6634 -4.6634 -2.9671 -2.9671 -2.7835 -2.7835 -2.2972 -2.2972 -2.2214 -2.2214 -1.9876 -1.9876 2.2858 2.2858 2.7007 2.7007 3.6040 3.6040 6.9029 6.9029 10.4258 10.4258 11.4726 11.4726 12.6431 12.6431 k = 0.4375 0.1083 0.6124 ( 1755 PWs) bands (ev): -4.6645 -4.6645 -2.9667 -2.9667 -2.7839 -2.7839 -2.2972 -2.2972 -2.2207 -2.2207 -1.9901 -1.9901 2.2636 2.2636 2.6814 2.6814 3.7034 3.7034 6.8024 6.8024 10.5069 10.5069 11.4590 11.4590 12.7149 12.7149 k = 0.4306 0.1203 0.6124 ( 1753 PWs) bands (ev): -4.6656 -4.6656 -2.9664 -2.9664 -2.7843 -2.7843 -2.2972 -2.2972 -2.2199 -2.2199 -1.9925 -1.9925 2.2434 2.2434 2.6638 2.6638 3.8028 3.8028 6.6997 6.6997 10.5824 10.5824 11.4618 11.4618 12.7820 12.7820 k = 0.4236 0.1323 0.6124 ( 1751 PWs) bands (ev): -4.6666 -4.6666 -2.9661 -2.9661 -2.7847 -2.7847 -2.2972 -2.2972 -2.2192 -2.2192 -1.9948 -1.9948 2.2253 2.2253 2.6482 2.6482 3.9005 3.9005 6.5973 6.5973 10.6481 10.6481 11.4834 11.4834 12.8436 12.8436 k = 0.4167 0.1443 0.6124 ( 1757 PWs) bands (ev): -4.6675 -4.6675 -2.9658 -2.9658 -2.7851 -2.7851 -2.2972 -2.2972 -2.2185 -2.2185 -1.9970 -1.9970 2.2093 2.2093 2.6345 2.6345 3.9946 3.9946 6.4977 6.4977 10.7007 10.7007 11.5246 11.5246 12.8987 12.8987 k = 0.4097 0.1564 0.6124 ( 1751 PWs) bands (ev): -4.6683 -4.6683 -2.9656 -2.9656 -2.7854 -2.7854 -2.2972 -2.2972 -2.2178 -2.2178 -1.9989 -1.9989 2.1957 2.1957 2.6229 2.6229 4.0829 4.0829 6.4038 6.4038 10.7394 10.7394 11.5836 11.5836 12.9465 12.9465 k = 0.4028 0.1684 0.6124 ( 1750 PWs) bands (ev): -4.6690 -4.6690 -2.9654 -2.9654 -2.7856 -2.7856 -2.2972 -2.2972 -2.2172 -2.2172 -2.0006 -2.0006 2.1845 2.1845 2.6133 2.6133 4.1624 4.1624 6.3190 6.3190 10.7657 10.7657 11.6550 11.6550 12.9858 12.9858 k = 0.3958 0.1804 0.6124 ( 1746 PWs) bands (ev): -4.6695 -4.6695 -2.9652 -2.9652 -2.7858 -2.7858 -2.2972 -2.2972 -2.2167 -2.2167 -2.0020 -2.0020 2.1758 2.1758 2.6059 2.6059 4.2300 4.2300 6.2469 6.2469 10.7824 10.7824 11.7307 11.7307 13.0136 13.0136 k = 0.3889 0.1925 0.6124 ( 1746 PWs) bands (ev): -4.6699 -4.6699 -2.9650 -2.9650 -2.7860 -2.7860 -2.2972 -2.2972 -2.2164 -2.2164 -2.0029 -2.0029 2.1695 2.1695 2.6005 2.6005 4.2821 4.2821 6.1914 6.1914 10.7922 10.7922 11.8000 11.8000 13.0140 13.0140 k = 0.3819 0.2045 0.6124 ( 1746 PWs) bands (ev): -4.6702 -4.6702 -2.9650 -2.9650 -2.7861 -2.7861 -2.2972 -2.2972 -2.2161 -2.2161 -2.0035 -2.0035 2.1657 2.1657 2.5973 2.5973 4.3151 4.3151 6.1563 6.1563 10.7972 10.7972 11.8501 11.8501 12.9712 12.9712 k = 0.3750 0.2165 0.6124 ( 1752 PWs) bands (ev): -4.6703 -4.6703 -2.9649 -2.9649 -2.7861 -2.7861 -2.2972 -2.2972 -2.2161 -2.2161 -2.0037 -2.0037 2.1645 2.1645 2.5962 2.5962 4.3264 4.3264 6.1443 6.1443 10.7987 10.7987 11.8686 11.8686 12.9501 12.9501 k = 0.3750 0.2165 0.6124 ( 1752 PWs) bands (ev): -4.6703 -4.6703 -2.9649 -2.9649 -2.7861 -2.7861 -2.2972 -2.2972 -2.2161 -2.2161 -2.0037 -2.0037 2.1645 2.1645 2.5962 2.5962 4.3264 4.3264 6.1443 6.1443 10.7987 10.7987 11.8686 11.8686 12.9501 12.9501 k = 0.3678 0.2123 0.6006 ( 1746 PWs) bands (ev): -4.6638 -4.6638 -2.9662 -2.9662 -2.7915 -2.7915 -2.2992 -2.2992 -2.2177 -2.2177 -2.0164 -2.0164 2.1059 2.1059 2.6312 2.6312 4.3782 4.3782 6.2511 6.2511 10.8092 10.8092 11.7432 11.7432 12.9635 12.9635 k = 0.3606 0.2082 0.5888 ( 1750 PWs) bands (ev): -4.6577 -4.6577 -2.9675 -2.9675 -2.7973 -2.7973 -2.3012 -2.3012 -2.2194 -2.2194 -2.0294 -2.0294 2.0490 2.0490 2.6717 2.6717 4.4318 4.4318 6.3571 6.3571 10.8004 10.8004 11.6192 11.6192 12.8819 12.8819 k = 0.3534 0.2040 0.5770 ( 1758 PWs) bands (ev): -4.6523 -4.6523 -2.9688 -2.9688 -2.8034 -2.8034 -2.3032 -2.3032 -2.2210 -2.2210 -2.0426 -2.0426 1.9953 1.9953 2.7160 2.7160 4.4871 4.4871 6.4624 6.4624 10.7726 10.7726 11.4968 11.4968 12.7872 12.7872 k = 0.3462 0.1999 0.5653 ( 1758 PWs) bands (ev): -4.6476 -4.6476 -2.9701 -2.9701 -2.8098 -2.8098 -2.3053 -2.3053 -2.2226 -2.2226 -2.0560 -2.0560 1.9457 1.9457 2.7635 2.7635 4.5438 4.5438 6.5672 6.5672 10.7278 10.7278 11.3764 11.3764 12.6929 12.6929 k = 0.3389 0.1957 0.5535 ( 1766 PWs) bands (ev): -4.6437 -4.6437 -2.9714 -2.9714 -2.8165 -2.8165 -2.3074 -2.3074 -2.2242 -2.2242 -2.0694 -2.0694 1.9008 1.9008 2.8136 2.8136 4.6018 4.6018 6.6716 6.6716 10.6687 10.6687 11.2581 11.2581 12.5996 12.5996 k = 0.3317 0.1915 0.5417 ( 1766 PWs) bands (ev): -4.6408 -4.6408 -2.9727 -2.9727 -2.8234 -2.8234 -2.3095 -2.3095 -2.2257 -2.2257 -2.0827 -2.0827 1.8608 1.8608 2.8659 2.8659 4.6606 4.6606 6.7758 6.7758 10.5982 10.5982 11.1422 11.1422 12.5078 12.5078 k = 0.3245 0.1874 0.5299 ( 1764 PWs) bands (ev): -4.6391 -4.6391 -2.9739 -2.9739 -2.8305 -2.8305 -2.3116 -2.3116 -2.2272 -2.2272 -2.0959 -2.0959 1.8261 1.8261 2.9203 2.9203 4.7201 4.7201 6.8800 6.8800 10.5191 10.5191 11.0289 11.0289 12.4176 12.4176 k = 0.3173 0.1832 0.5182 ( 1764 PWs) bands (ev): -4.6385 -4.6385 -2.9751 -2.9751 -2.8379 -2.8379 -2.3136 -2.3136 -2.2287 -2.2287 -2.1088 -2.1088 1.7968 1.7968 2.9765 2.9765 4.7800 4.7800 6.9843 6.9843 10.4337 10.4337 10.9186 10.9186 12.3294 12.3294 k = 0.3101 0.1790 0.5064 ( 1764 PWs) bands (ev): -4.6393 -4.6393 -2.9763 -2.9763 -2.8454 -2.8454 -2.3156 -2.3156 -2.2302 -2.2302 -2.1213 -2.1213 1.7730 1.7730 3.0343 3.0343 4.8399 4.8399 7.0889 7.0889 10.3439 10.3439 10.8115 10.8115 12.2433 12.2433 k = 0.3029 0.1749 0.4946 ( 1762 PWs) bands (ev): -4.6416 -4.6416 -2.9774 -2.9774 -2.8529 -2.8529 -2.3175 -2.3175 -2.2316 -2.2316 -2.1334 -2.1334 1.7547 1.7547 3.0936 3.0936 4.8995 4.8995 7.1938 7.1938 10.2512 10.2512 10.7083 10.7083 12.1597 12.1597 k = 0.2957 0.1707 0.4828 ( 1770 PWs) bands (ev): -4.6454 -4.6454 -2.9785 -2.9785 -2.8605 -2.8605 -2.3193 -2.3193 -2.2331 -2.2331 -2.1449 -2.1449 1.7421 1.7421 3.1542 3.1542 4.9585 4.9585 7.2992 7.2992 10.1565 10.1565 10.6096 10.6096 12.0787 12.0787 k = 0.2885 0.1665 0.4711 ( 1770 PWs) bands (ev): -4.6508 -4.6508 -2.9795 -2.9795 -2.8681 -2.8681 -2.3210 -2.3210 -2.2346 -2.2346 -2.1559 -2.1559 1.7350 1.7350 3.2161 3.2161 5.0164 5.0164 7.4051 7.4051 10.0606 10.0606 10.5159 10.5159 12.0005 12.0005 k = 0.2812 0.1624 0.4593 ( 1764 PWs) bands (ev): -4.6578 -4.6578 -2.9804 -2.9804 -2.8756 -2.8756 -2.3226 -2.3226 -2.2362 -2.2362 -2.1661 -2.1661 1.7336 1.7336 3.2791 3.2791 5.0730 5.0730 7.5116 7.5116 9.9639 9.9639 10.4282 10.4282 11.9254 11.9254 k = 0.2740 0.1582 0.4475 ( 1764 PWs) bands (ev): -4.6666 -4.6666 -2.9812 -2.9812 -2.8830 -2.8830 -2.3240 -2.3240 -2.2378 -2.2378 -2.1756 -2.1756 1.7378 1.7378 3.3429 3.3429 5.1277 5.1277 7.6186 7.6186 9.8670 9.8670 10.3471 10.3471 11.8535 11.8535 k = 0.2668 0.1541 0.4357 ( 1766 PWs) bands (ev): -4.6771 -4.6771 -2.9818 -2.9818 -2.8901 -2.8901 -2.3253 -2.3253 -2.2395 -2.2395 -2.1844 -2.1844 1.7476 1.7476 3.4076 3.4076 5.1802 5.1802 7.7261 7.7261 9.7700 9.7700 10.2734 10.2734 11.7850 11.7850 k = 0.2596 0.1499 0.4240 ( 1758 PWs) bands (ev): -4.6893 -4.6893 -2.9824 -2.9824 -2.8970 -2.8970 -2.3263 -2.3263 -2.2413 -2.2413 -2.1924 -2.1924 1.7628 1.7628 3.4728 3.4728 5.2301 5.2301 7.8338 7.8338 9.6732 9.6732 10.2080 10.2080 11.7201 11.7201 k = 0.2524 0.1457 0.4122 ( 1750 PWs) bands (ev): -4.7032 -4.7032 -2.9829 -2.9829 -2.9036 -2.9036 -2.3272 -2.3272 -2.2432 -2.2432 -2.1996 -2.1996 1.7835 1.7835 3.5386 3.5386 5.2770 5.2770 7.9413 7.9413 9.5774 9.5774 10.1513 10.1513 11.6590 11.6590 k = 0.2452 0.1416 0.4004 ( 1750 PWs) bands (ev): -4.7187 -4.7187 -2.9833 -2.9833 -2.9098 -2.9098 -2.3278 -2.3278 -2.2452 -2.2452 -2.2060 -2.2060 1.8096 1.8096 3.6046 3.6046 5.3205 5.3205 8.0479 8.0479 9.4831 9.4831 10.1041 10.1041 11.6018 11.6018 k = 0.2380 0.1374 0.3886 ( 1760 PWs) bands (ev): -4.7358 -4.7358 -2.9835 -2.9835 -2.9157 -2.9157 -2.3281 -2.3281 -2.2473 -2.2473 -2.2117 -2.2117 1.8410 1.8410 3.6708 3.6708 5.3602 5.3602 8.1523 8.1523 9.3919 9.3919 10.0668 10.0668 11.5488 11.5488 k = 0.2308 0.1332 0.3768 ( 1760 PWs) bands (ev): -4.7543 -4.7543 -2.9836 -2.9836 -2.9211 -2.9211 -2.3283 -2.3283 -2.2496 -2.2496 -2.2167 -2.2167 1.8776 1.8776 3.7370 3.7370 5.3959 5.3959 8.2524 8.2524 9.3060 9.3060 10.0397 10.0397 11.5001 11.5001 k = 0.2236 0.1291 0.3651 ( 1764 PWs) bands (ev): -4.7743 -4.7743 -2.9836 -2.9836 -2.9262 -2.9262 -2.3281 -2.3281 -2.2518 -2.2518 -2.2210 -2.2210 1.9193 1.9193 3.8030 3.8030 5.4273 5.4273 8.3440 8.3440 9.2295 9.2295 10.0231 10.0231 11.4558 11.4558 k = 0.2163 0.1249 0.3533 ( 1760 PWs) bands (ev): -4.7955 -4.7955 -2.9835 -2.9835 -2.9307 -2.9307 -2.3277 -2.3277 -2.2542 -2.2542 -2.2248 -2.2248 1.9660 1.9660 3.8686 3.8686 5.4542 5.4542 8.4199 8.4199 9.1699 9.1699 10.0172 10.0172 11.4162 11.4162 k = 0.2091 0.1207 0.3415 ( 1760 PWs) bands (ev): -4.8177 -4.8177 -2.9832 -2.9832 -2.9349 -2.9349 -2.3271 -2.3271 -2.2565 -2.2565 -2.2281 -2.2281 2.0177 2.0177 3.9336 3.9336 5.4766 5.4766 8.4686 8.4686 9.1387 9.1387 10.0220 10.0220 11.3814 11.3814 k = 0.2019 0.1166 0.3297 ( 1768 PWs) bands (ev): -4.8410 -4.8410 -2.9828 -2.9828 -2.9387 -2.9387 -2.3261 -2.3261 -2.2587 -2.2587 -2.2310 -2.2310 2.0742 2.0742 3.9979 3.9979 5.4944 5.4944 8.4787 8.4787 9.1472 9.1472 10.0377 10.0377 11.3517 11.3517 k = 0.1947 0.1124 0.3180 ( 1761 PWs) bands (ev): -4.8651 -4.8651 -2.9824 -2.9824 -2.9420 -2.9420 -2.3250 -2.3250 -2.2609 -2.2609 -2.2335 -2.2335 2.1354 2.1354 4.0612 4.0612 5.5078 5.5078 8.4485 8.4485 9.1971 9.1971 10.0641 10.0641 11.3270 11.3270 k = 0.1875 0.1083 0.3062 ( 1757 PWs) bands (ev): -4.8898 -4.8898 -2.9818 -2.9818 -2.9450 -2.9450 -2.3236 -2.3236 -2.2629 -2.2629 -2.2358 -2.2358 2.2011 2.2011 4.1232 4.1232 5.5168 5.5168 8.3879 8.3879 9.2785 9.2785 10.1010 10.1010 11.3077 11.3077 k = 0.1803 0.1041 0.2944 ( 1757 PWs) bands (ev): -4.9150 -4.9150 -2.9811 -2.9811 -2.9477 -2.9477 -2.3221 -2.3221 -2.2647 -2.2647 -2.2379 -2.2379 2.2713 2.2713 4.1839 4.1839 5.5218 5.5218 8.3082 8.3082 9.3800 9.3800 10.1483 10.1483 11.2938 11.2938 k = 0.1731 0.0999 0.2826 ( 1763 PWs) bands (ev): -4.9406 -4.9406 -2.9804 -2.9804 -2.9500 -2.9500 -2.3203 -2.3203 -2.2664 -2.2664 -2.2398 -2.2398 2.3458 2.3458 4.2430 4.2430 5.5231 5.5231 8.2167 8.2167 9.4940 9.4940 10.2056 10.2056 11.2856 11.2856 k = 0.1659 0.0958 0.2709 ( 1759 PWs) bands (ev): -4.9663 -4.9663 -2.9795 -2.9795 -2.9520 -2.9520 -2.3184 -2.3184 -2.2680 -2.2680 -2.2416 -2.2416 2.4245 2.4245 4.3003 4.3003 5.5211 5.5211 8.1179 8.1179 9.6161 9.6161 10.2726 10.2726 11.2832 11.2832 k = 0.1587 0.0916 0.2591 ( 1763 PWs) bands (ev): -4.9921 -4.9921 -2.9786 -2.9786 -2.9537 -2.9537 -2.3163 -2.3163 -2.2693 -2.2693 -2.2432 -2.2432 2.5073 2.5073 4.3554 4.3554 5.5162 5.5162 8.0140 8.0140 9.7437 9.7437 10.3490 10.3490 11.2866 11.2866 k = 0.1514 0.0874 0.2473 ( 1767 PWs) bands (ev): -5.0177 -5.0177 -2.9777 -2.9777 -2.9552 -2.9552 -2.3141 -2.3141 -2.2705 -2.2705 -2.2448 -2.2448 2.5939 2.5939 4.4083 4.4083 5.5089 5.5089 7.9063 7.9063 9.8753 9.8753 10.4341 10.4341 11.2961 11.2961 k = 0.1442 0.0833 0.2355 ( 1759 PWs) bands (ev): -5.0431 -5.0431 -2.9767 -2.9767 -2.9565 -2.9565 -2.3118 -2.3118 -2.2716 -2.2716 -2.2462 -2.2462 2.6843 2.6843 4.4588 4.4588 5.4998 5.4998 7.7956 7.7956 10.0099 10.0099 10.5277 10.5277 11.3117 11.3117 k = 0.1370 0.0791 0.2238 ( 1761 PWs) bands (ev): -5.0681 -5.0681 -2.9757 -2.9757 -2.9576 -2.9576 -2.3094 -2.3094 -2.2725 -2.2725 -2.2476 -2.2476 2.7783 2.7783 4.5065 4.5065 5.4893 5.4893 7.6823 7.6823 10.1467 10.1467 10.6291 10.6291 11.3336 11.3336 k = 0.1298 0.0749 0.2120 ( 1765 PWs) bands (ev): -5.0925 -5.0925 -2.9746 -2.9746 -2.9586 -2.9586 -2.3070 -2.3070 -2.2733 -2.2733 -2.2488 -2.2488 2.8756 2.8756 4.5513 4.5513 5.4780 5.4780 7.5669 7.5669 10.2853 10.2853 10.7379 10.7379 11.3618 11.3618 k = 0.1226 0.0708 0.2002 ( 1763 PWs) bands (ev): -5.1162 -5.1162 -2.9736 -2.9736 -2.9593 -2.9593 -2.3045 -2.3045 -2.2740 -2.2740 -2.2500 -2.2500 2.9761 2.9761 4.5930 4.5930 5.4663 5.4663 7.4493 7.4493 10.4250 10.4250 10.8535 10.8535 11.3965 11.3965 k = 0.1154 0.0666 0.1884 ( 1763 PWs) bands (ev): -5.1392 -5.1392 -2.9725 -2.9725 -2.9600 -2.9600 -2.3020 -2.3020 -2.2746 -2.2746 -2.2512 -2.2512 3.0796 3.0796 4.6315 4.6315 5.4549 5.4549 7.3299 7.3299 10.5656 10.5656 10.9752 10.9752 11.4378 11.4378 k = 0.1082 0.0625 0.1766 ( 1763 PWs) bands (ev): -5.1613 -5.1613 -2.9715 -2.9715 -2.9606 -2.9606 -2.2996 -2.2996 -2.2751 -2.2751 -2.2522 -2.2522 3.1858 3.1858 4.6667 4.6667 5.4440 5.4440 7.2087 7.2087 10.7064 10.7064 11.1023 11.1023 11.4857 11.4857 k = 0.1010 0.0583 0.1649 ( 1763 PWs) bands (ev): -5.1824 -5.1824 -2.9705 -2.9705 -2.9610 -2.9610 -2.2972 -2.2972 -2.2756 -2.2756 -2.2532 -2.2532 3.2945 3.2945 4.6986 4.6986 5.4340 5.4340 7.0859 7.0859 10.8471 10.8471 11.2340 11.2340 11.5404 11.5404 k = 0.0938 0.0541 0.1531 ( 1763 PWs) bands (ev): -5.2025 -5.2025 -2.9696 -2.9696 -2.9614 -2.9614 -2.2948 -2.2948 -2.2759 -2.2759 -2.2541 -2.2541 3.4054 3.4054 4.7272 4.7272 5.4254 5.4254 6.9614 6.9614 10.9871 10.9871 11.3692 11.3692 11.6022 11.6022 k = 0.0865 0.0500 0.1413 ( 1769 PWs) bands (ev): -5.2214 -5.2214 -2.9686 -2.9686 -2.9617 -2.9617 -2.2926 -2.2926 -2.2762 -2.2762 -2.2549 -2.2549 3.5180 3.5180 4.7528 4.7528 5.4182 5.4182 6.8356 6.8356 11.1258 11.1258 11.5066 11.5066 11.6715 11.6715 k = 0.0793 0.0458 0.1295 ( 1771 PWs) bands (ev): -5.2390 -5.2390 -2.9678 -2.9678 -2.9620 -2.9620 -2.2904 -2.2904 -2.2765 -2.2765 -2.2557 -2.2557 3.6318 3.6318 4.7757 4.7757 5.4126 5.4126 6.7085 6.7085 11.2625 11.2625 11.6433 11.6433 11.7502 11.7502 k = 0.0721 0.0416 0.1178 ( 1779 PWs) bands (ev): -5.2553 -5.2553 -2.9670 -2.9670 -2.9622 -2.9622 -2.2883 -2.2883 -2.2767 -2.2767 -2.2563 -2.2563 3.7464 3.7464 4.7965 4.7965 5.4085 5.4085 6.5803 6.5803 11.3962 11.3962 11.7722 11.7722 11.8439 11.8439 k = 0.0649 0.0375 0.1060 ( 1783 PWs) bands (ev): -5.2703 -5.2703 -2.9662 -2.9662 -2.9623 -2.9623 -2.2864 -2.2864 -2.2769 -2.2769 -2.2569 -2.2569 3.8608 3.8608 4.8161 4.8161 5.4060 5.4060 6.4512 6.4512 11.5262 11.5262 11.8825 11.8825 11.9617 11.9617 k = 0.0577 0.0333 0.0942 ( 1777 PWs) bands (ev): -5.2838 -5.2838 -2.9655 -2.9655 -2.9625 -2.9625 -2.2846 -2.2846 -2.2771 -2.2771 -2.2575 -2.2575 3.9739 3.9739 4.8356 4.8356 5.4047 5.4047 6.3216 6.3216 11.6514 11.6514 11.9817 11.9817 12.0932 12.0932 k = 0.0505 0.0291 0.0824 ( 1781 PWs) bands (ev): -5.2959 -5.2959 -2.9649 -2.9649 -2.9626 -2.9626 -2.2831 -2.2831 -2.2772 -2.2772 -2.2579 -2.2579 4.0841 4.0841 4.8567 4.8567 5.4045 5.4045 6.1917 6.1917 11.7713 11.7713 12.0796 12.0796 12.2248 12.2248 k = 0.0433 0.0250 0.0707 ( 1783 PWs) bands (ev): -5.3064 -5.3064 -2.9644 -2.9644 -2.9627 -2.9627 -2.2816 -2.2816 -2.2773 -2.2773 -2.2583 -2.2583 4.1889 4.1889 4.8817 4.8817 5.4051 5.4051 6.0620 6.0620 11.8854 11.8854 12.1773 12.1773 12.3488 12.3488 k = 0.0361 0.0208 0.0589 ( 1795 PWs) bands (ev): -5.3154 -5.3154 -2.9639 -2.9639 -2.9627 -2.9627 -2.2804 -2.2804 -2.2774 -2.2774 -2.2586 -2.2586 4.2851 4.2851 4.9138 4.9138 5.4061 5.4061 5.9331 5.9331 11.9931 11.9931 12.2728 12.2728 12.4572 12.4572 k = 0.0288 0.0167 0.0471 ( 1799 PWs) bands (ev): -5.3228 -5.3228 -2.9635 -2.9635 -2.9628 -2.9628 -2.2794 -2.2794 -2.2775 -2.2775 -2.2589 -2.2589 4.3684 4.3684 4.9565 4.9565 5.4073 5.4073 5.8060 5.8060 12.0941 12.0941 12.3624 12.3624 12.5371 12.5371 k = 0.0216 0.0125 0.0353 ( 1803 PWs) bands (ev): -5.3286 -5.3286 -2.9632 -2.9632 -2.9628 -2.9628 -2.2786 -2.2786 -2.2775 -2.2775 -2.2591 -2.2591 4.4347 4.4347 5.0130 5.0130 5.4086 5.4086 5.6821 5.6821 12.1870 12.1870 12.4410 12.4410 12.5654 12.5655 k = 0.0144 0.0083 0.0236 ( 1807 PWs) bands (ev): -5.3327 -5.3327 -2.9630 -2.9630 -2.9628 -2.9628 -2.2781 -2.2781 -2.2776 -2.2776 -2.2592 -2.2592 4.4814 4.4814 5.0828 5.0828 5.4096 5.4096 5.5645 5.5645 12.2691 12.2691 12.4994 12.4994 12.5639 12.5639 k = 0.0072 0.0042 0.0118 ( 1807 PWs) bands (ev): -5.3352 -5.3352 -2.9629 -2.9629 -2.9628 -2.9628 -2.2777 -2.2777 -2.2776 -2.2776 -2.2593 -2.2593 4.5086 4.5086 5.1576 5.1576 5.4103 5.4103 5.4619 5.4619 12.3337 12.3337 12.5264 12.5264 12.5463 12.5463 k = 0.0000 0.0000 0.0000 ( 1807 PWs) bands (ev): -5.3360 -5.3360 -2.9628 -2.9628 -2.9628 -2.9628 -2.2776 -2.2776 -2.2776 -2.2776 -2.2594 -2.2594 4.5175 4.5175 5.1999 5.1999 5.4105 5.4105 5.4105 5.4105 12.3616 12.3616 12.5318 12.5318 12.5318 12.5318 k = 0.0000 0.0000 0.0000 ( 1807 PWs) bands (ev): -5.3360 -5.3360 -2.9628 -2.9628 -2.9628 -2.9628 -2.2776 -2.2776 -2.2776 -2.2776 -2.2594 -2.2594 4.5175 4.5175 5.1999 5.1999 5.4105 5.4105 5.4105 5.4105 12.3616 12.3616 12.5318 12.5318 12.5318 12.5318 k = 0.0116 0.0067 0.0047 ( 1807 PWs) bands (ev): -5.3352 -5.3352 -2.9629 -2.9629 -2.9628 -2.9628 -2.2777 -2.2777 -2.2776 -2.2776 -2.2593 -2.2593 4.5088 4.5088 5.1584 5.1584 5.4107 5.4107 5.4604 5.4604 12.3341 12.3341 12.5298 12.5298 12.5424 12.5424 k = 0.0233 0.0134 0.0095 ( 1807 PWs) bands (ev): -5.3328 -5.3328 -2.9630 -2.9630 -2.9628 -2.9628 -2.2780 -2.2780 -2.2776 -2.2776 -2.2592 -2.2592 4.4821 4.4821 5.0848 5.0848 5.4114 5.4114 5.5601 5.5601 12.2690 12.2690 12.5231 12.5231 12.5292 12.5292 k = 0.0349 0.0201 0.0142 ( 1801 PWs) bands (ev): -5.3287 -5.3287 -2.9632 -2.9632 -2.9628 -2.9628 -2.2786 -2.2786 -2.2776 -2.2776 -2.2591 -2.2591 4.4356 4.4356 5.0162 5.0162 5.4125 5.4125 5.6740 5.6740 12.1843 12.1843 12.4745 12.4745 12.5085 12.5085 k = 0.0465 0.0269 0.0190 ( 1795 PWs) bands (ev): -5.3231 -5.3231 -2.9635 -2.9635 -2.9628 -2.9628 -2.2793 -2.2793 -2.2775 -2.2775 -2.2589 -2.2589 4.3689 4.3689 4.9620 4.9620 5.4141 5.4141 5.7934 5.7934 12.0878 12.0878 12.4019 12.4019 12.4813 12.4813 k = 0.0581 0.0336 0.0237 ( 1795 PWs) bands (ev): -5.3159 -5.3159 -2.9638 -2.9638 -2.9628 -2.9628 -2.2803 -2.2803 -2.2775 -2.2775 -2.2587 -2.2587 4.2839 4.2839 4.9231 4.9231 5.4161 5.4161 5.9151 5.9151 11.9833 11.9833 12.3180 12.3180 12.4366 12.4366 k = 0.0698 0.0403 0.0285 ( 1789 PWs) bands (ev): -5.3071 -5.3071 -2.9643 -2.9643 -2.9628 -2.9628 -2.2815 -2.2815 -2.2774 -2.2774 -2.2584 -2.2584 4.1848 4.1848 4.8970 4.8970 5.4186 5.4186 6.0376 6.0376 11.8737 11.8737 12.2259 12.2259 12.3728 12.3728 k = 0.0814 0.0470 0.0332 ( 1789 PWs) bands (ev): -5.2968 -5.2968 -2.9648 -2.9648 -2.9628 -2.9628 -2.2829 -2.2829 -2.2774 -2.2774 -2.2580 -2.2580 4.0757 4.0757 4.8802 4.8802 5.4215 5.4215 6.1600 6.1600 11.7608 11.7608 12.1276 12.1276 12.2923 12.2923 k = 0.0930 0.0537 0.0380 ( 1783 PWs) bands (ev): -5.2850 -5.2850 -2.9654 -2.9654 -2.9627 -2.9627 -2.2844 -2.2844 -2.2773 -2.2773 -2.2576 -2.2576 3.9601 3.9601 4.8701 4.8701 5.4249 5.4249 6.2816 6.2816 11.6462 11.6462 12.0246 12.0246 12.1993 12.1993 k = 0.1047 0.0604 0.0427 ( 1771 PWs) bands (ev): -5.2717 -5.2717 -2.9660 -2.9660 -2.9627 -2.9627 -2.2862 -2.2862 -2.2772 -2.2772 -2.2571 -2.2571 3.8404 3.8404 4.8645 4.8645 5.4287 5.4287 6.4018 6.4018 11.5309 11.5309 11.9184 11.9184 12.0980 12.0980 k = 0.1163 0.0671 0.0475 ( 1771 PWs) bands (ev): -5.2569 -5.2569 -2.9667 -2.9667 -2.9627 -2.9627 -2.2881 -2.2881 -2.2771 -2.2771 -2.2566 -2.2566 3.7182 3.7182 4.8623 4.8623 5.4330 5.4330 6.5202 6.5202 11.4159 11.4159 11.8099 11.8099 11.9912 11.9912 k = 0.1279 0.0738 0.0522 ( 1777 PWs) bands (ev): -5.2408 -5.2408 -2.9675 -2.9675 -2.9627 -2.9627 -2.2902 -2.2902 -2.2770 -2.2770 -2.2560 -2.2560 3.5947 3.5947 4.8625 4.8625 5.4378 5.4378 6.6363 6.6363 11.3017 11.3017 11.7002 11.7002 11.8812 11.8812 k = 0.1395 0.0806 0.0570 ( 1775 PWs) bands (ev): -5.2233 -5.2233 -2.9684 -2.9684 -2.9627 -2.9627 -2.2925 -2.2925 -2.2768 -2.2768 -2.2554 -2.2554 3.4708 3.4708 4.8645 4.8645 5.4430 5.4430 6.7498 6.7498 11.1890 11.1890 11.5898 11.5898 11.7694 11.7694 k = 0.1512 0.0873 0.0617 ( 1775 PWs) bands (ev): -5.2045 -5.2045 -2.9693 -2.9693 -2.9628 -2.9628 -2.2949 -2.2949 -2.2767 -2.2767 -2.2548 -2.2548 3.3470 3.3470 4.8681 4.8681 5.4486 5.4486 6.8603 6.8603 11.0781 11.0781 11.4796 11.4796 11.6570 11.6570 k = 0.1628 0.0940 0.0665 ( 1769 PWs) bands (ev): -5.1845 -5.1845 -2.9703 -2.9703 -2.9628 -2.9628 -2.2975 -2.2975 -2.2765 -2.2765 -2.2541 -2.2541 3.2238 3.2238 4.8728 4.8728 5.4547 5.4547 6.9676 6.9676 10.9693 10.9693 11.3699 11.3699 11.5448 11.5448 k = 0.1744 0.1007 0.0712 ( 1775 PWs) bands (ev): -5.1634 -5.1634 -2.9713 -2.9713 -2.9628 -2.9628 -2.3001 -2.3001 -2.2763 -2.2763 -2.2535 -2.2535 3.1016 3.1016 4.8785 4.8785 5.4612 5.4612 7.0712 7.0712 10.8630 10.8630 11.2612 11.2612 11.4334 11.4334 k = 0.1860 0.1074 0.0760 ( 1775 PWs) bands (ev): -5.1412 -5.1412 -2.9724 -2.9724 -2.9629 -2.9629 -2.3029 -2.3029 -2.2760 -2.2760 -2.2527 -2.2527 2.9807 2.9807 4.8851 4.8851 5.4681 5.4681 7.1709 7.1709 10.7595 10.7595 11.1539 11.1539 11.3233 11.3233 k = 0.1977 0.1141 0.0807 ( 1781 PWs) bands (ev): -5.1179 -5.1179 -2.9735 -2.9735 -2.9630 -2.9630 -2.3057 -2.3057 -2.2758 -2.2758 -2.2520 -2.2520 2.8614 2.8614 4.8925 4.8925 5.4754 5.4754 7.2663 7.2663 10.6588 10.6588 11.0484 11.0484 11.2149 11.2149 k = 0.2093 0.1208 0.0854 ( 1781 PWs) bands (ev): -5.0938 -5.0938 -2.9747 -2.9747 -2.9631 -2.9631 -2.3086 -2.3086 -2.2755 -2.2755 -2.2513 -2.2513 2.7441 2.7441 4.9004 4.9004 5.4830 5.4830 7.3574 7.3574 10.5613 10.5613 10.9449 10.9449 11.1085 11.1085 k = 0.2209 0.1276 0.0902 ( 1772 PWs) bands (ev): -5.0688 -5.0688 -2.9759 -2.9759 -2.9632 -2.9632 -2.3116 -2.3116 -2.2752 -2.2752 -2.2505 -2.2505 2.6288 2.6288 4.9089 4.9089 5.4911 5.4911 7.4437 7.4437 10.4670 10.4670 10.8436 10.8436 11.0045 11.0045 k = 0.2326 0.1343 0.0949 ( 1772 PWs) bands (ev): -5.0431 -5.0431 -2.9771 -2.9771 -2.9634 -2.9634 -2.3147 -2.3147 -2.2749 -2.2749 -2.2498 -2.2498 2.5159 2.5159 4.9179 4.9179 5.4994 5.4994 7.5252 7.5252 10.3762 10.3762 10.7448 10.7448 10.9031 10.9031 k = 0.2442 0.1410 0.0997 ( 1772 PWs) bands (ev): -5.0168 -5.0168 -2.9784 -2.9784 -2.9635 -2.9635 -2.3177 -2.3177 -2.2745 -2.2745 -2.2491 -2.2491 2.4055 2.4055 4.9273 4.9273 5.5081 5.5081 7.6017 7.6017 10.2889 10.2889 10.6486 10.6486 10.8044 10.8044 k = 0.2558 0.1477 0.1044 ( 1772 PWs) bands (ev): -4.9900 -4.9900 -2.9797 -2.9797 -2.9638 -2.9638 -2.3208 -2.3208 -2.2742 -2.2742 -2.2483 -2.2483 2.2980 2.2980 4.9370 4.9370 5.5170 5.5170 7.6731 7.6731 10.2053 10.2053 10.5553 10.5553 10.7086 10.7086 k = 0.2674 0.1544 0.1092 ( 1763 PWs) bands (ev): -4.9628 -4.9628 -2.9810 -2.9810 -2.9640 -2.9640 -2.3239 -2.3239 -2.2738 -2.2738 -2.2476 -2.2476 2.1934 2.1934 4.9469 4.9469 5.5262 5.5262 7.7393 7.7393 10.1256 10.1256 10.4650 10.4650 10.6161 10.6161 k = 0.2791 0.1611 0.1139 ( 1769 PWs) bands (ev): -4.9354 -4.9354 -2.9822 -2.9822 -2.9642 -2.9642 -2.3270 -2.3270 -2.2734 -2.2734 -2.2470 -2.2470 2.0921 2.0921 4.9571 4.9571 5.5355 5.5355 7.8004 7.8004 10.0498 10.0498 10.3778 10.3778 10.5268 10.5268 k = 0.2907 0.1678 0.1187 ( 1769 PWs) bands (ev): -4.9080 -4.9080 -2.9835 -2.9835 -2.9645 -2.9645 -2.3300 -2.3300 -2.2730 -2.2730 -2.2463 -2.2463 1.9941 1.9941 4.9673 4.9673 5.5449 5.5449 7.8563 7.8563 9.9780 9.9780 10.2939 10.2939 10.4410 10.4410 k = 0.3023 0.1745 0.1234 ( 1763 PWs) bands (ev): -4.8805 -4.8805 -2.9848 -2.9848 -2.9648 -2.9648 -2.3330 -2.3330 -2.2726 -2.2726 -2.2457 -2.2457 1.8999 1.8999 4.9777 4.9777 5.5544 5.5544 7.9072 7.9072 9.9104 9.9104 10.2134 10.2134 10.3588 10.3588 k = 0.3140 0.1813 0.1282 ( 1757 PWs) bands (ev): -4.8533 -4.8533 -2.9860 -2.9860 -2.9651 -2.9651 -2.3360 -2.3360 -2.2722 -2.2722 -2.2451 -2.2451 1.8095 1.8095 4.9880 4.9880 5.5639 5.5639 7.9531 7.9531 9.8470 9.8470 10.1364 10.1364 10.2804 10.2804 k = 0.3256 0.1880 0.1329 ( 1754 PWs) bands (ev): -4.8265 -4.8265 -2.9873 -2.9873 -2.9655 -2.9655 -2.3388 -2.3388 -2.2718 -2.2718 -2.2446 -2.2446 1.7231 1.7231 4.9982 4.9982 5.5734 5.5734 7.9943 7.9943 9.7879 9.7879 10.0631 10.0631 10.2059 10.2059 k = 0.3372 0.1947 0.1377 ( 1748 PWs) bands (ev): -4.8002 -4.8002 -2.9884 -2.9884 -2.9658 -2.9658 -2.3416 -2.3416 -2.2714 -2.2714 -2.2441 -2.2441 1.6410 1.6410 5.0082 5.0082 5.5828 5.5828 8.0309 8.0309 9.7332 9.7332 9.9934 9.9934 10.1354 10.1354 k = 0.3488 0.2014 0.1424 ( 1751 PWs) bands (ev): -4.7746 -4.7746 -2.9896 -2.9896 -2.9662 -2.9662 -2.3443 -2.3443 -2.2710 -2.2710 -2.2437 -2.2437 1.5635 1.5635 5.0180 5.0180 5.5919 5.5919 8.0633 8.0633 9.6830 9.6830 9.9275 9.9275 10.0691 10.0691 k = 0.3605 0.2081 0.1472 ( 1757 PWs) bands (ev): -4.7500 -4.7500 -2.9907 -2.9907 -2.9666 -2.9666 -2.3469 -2.3469 -2.2707 -2.2707 -2.2433 -2.2433 1.4906 1.4906 5.0275 5.0275 5.6008 5.6008 8.0915 8.0915 9.6372 9.6372 9.8656 9.8656 10.0070 10.0070 k = 0.3721 0.2148 0.1519 ( 1757 PWs) bands (ev): -4.7264 -4.7264 -2.9917 -2.9917 -2.9670 -2.9670 -2.3493 -2.3493 -2.2703 -2.2703 -2.2429 -2.2429 1.4226 1.4226 5.0365 5.0365 5.6094 5.6094 8.1160 8.1160 9.5960 9.5960 9.8075 9.8075 9.9494 9.9494 k = 0.3837 0.2215 0.1567 ( 1757 PWs) bands (ev): -4.7041 -4.7041 -2.9927 -2.9927 -2.9673 -2.9673 -2.3516 -2.3516 -2.2699 -2.2699 -2.2426 -2.2426 1.3598 1.3598 5.0451 5.0451 5.6175 5.6175 8.1370 8.1370 9.5593 9.5593 9.7535 9.7535 9.8963 9.8963 k = 0.3953 0.2283 0.1614 ( 1757 PWs) bands (ev): -4.6833 -4.6833 -2.9936 -2.9936 -2.9677 -2.9677 -2.3538 -2.3538 -2.2696 -2.2696 -2.2423 -2.2423 1.3022 1.3022 5.0532 5.0532 5.6252 5.6252 8.1548 8.1548 9.5272 9.5272 9.7035 9.7035 9.8479 9.8479 k = 0.4070 0.2350 0.1661 ( 1754 PWs) bands (ev): -4.6640 -4.6640 -2.9944 -2.9944 -2.9681 -2.9681 -2.3557 -2.3557 -2.2693 -2.2693 -2.2421 -2.2421 1.2502 1.2502 5.0606 5.0606 5.6323 5.6323 8.1697 8.1697 9.4997 9.4997 9.6576 9.6576 9.8042 9.8042 k = 0.4186 0.2417 0.1709 ( 1760 PWs) bands (ev): -4.6466 -4.6466 -2.9951 -2.9951 -2.9684 -2.9684 -2.3575 -2.3575 -2.2690 -2.2690 -2.2419 -2.2419 1.2038 1.2038 5.0673 5.0673 5.6387 5.6387 8.1820 8.1820 9.4767 9.4767 9.6158 9.6158 9.7654 9.7654 k = 0.4302 0.2484 0.1756 ( 1760 PWs) bands (ev): -4.6312 -4.6312 -2.9958 -2.9958 -2.9687 -2.9687 -2.3591 -2.3591 -2.2688 -2.2688 -2.2417 -2.2417 1.1632 1.1632 5.0733 5.0733 5.6445 5.6445 8.1920 8.1920 9.4582 9.4582 9.5782 9.5782 9.7316 9.7316 k = 0.4419 0.2551 0.1804 ( 1754 PWs) bands (ev): -4.6178 -4.6178 -2.9963 -2.9963 -2.9690 -2.9690 -2.3604 -2.3604 -2.2685 -2.2685 -2.2416 -2.2416 1.1286 1.1286 5.0785 5.0785 5.6495 5.6495 8.2000 8.2000 9.4442 9.4442 9.5448 9.5448 9.7028 9.7028 k = 0.4535 0.2618 0.1851 ( 1754 PWs) bands (ev): -4.6067 -4.6067 -2.9968 -2.9968 -2.9692 -2.9692 -2.3615 -2.3615 -2.2684 -2.2684 -2.2415 -2.2415 1.1002 1.1002 5.0828 5.0828 5.6536 5.6536 8.2061 8.2061 9.4347 9.4347 9.5157 9.5157 9.6792 9.6792 k = 0.4651 0.2685 0.1899 ( 1760 PWs) bands (ev): -4.5979 -4.5979 -2.9971 -2.9971 -2.9694 -2.9694 -2.3624 -2.3624 -2.2682 -2.2682 -2.2414 -2.2414 1.0779 1.0779 5.0862 5.0862 5.6569 5.6569 8.2107 8.2107 9.4295 9.4295 9.4908 9.4908 9.6607 9.6607 k = 0.4767 0.2752 0.1946 ( 1760 PWs) bands (ev): -4.5916 -4.5916 -2.9974 -2.9974 -2.9695 -2.9695 -2.3631 -2.3631 -2.2681 -2.2681 -2.2414 -2.2414 1.0619 1.0619 5.0886 5.0886 5.6593 5.6593 8.2138 8.2138 9.4286 9.4286 9.4702 9.4702 9.6475 9.6475 k = 0.4884 0.2820 0.1994 ( 1772 PWs) bands (ev): -4.5878 -4.5878 -2.9976 -2.9976 -2.9696 -2.9696 -2.3634 -2.3634 -2.2680 -2.2680 -2.2413 -2.2413 1.0523 1.0523 5.0901 5.0901 5.6607 5.6607 8.2156 8.2156 9.4318 9.4318 9.4542 9.4542 9.6395 9.6395 k = 0.5000 0.2887 0.2041 ( 1772 PWs) bands (ev): -4.5865 -4.5865 -2.9976 -2.9976 -2.9696 -2.9696 -2.3636 -2.3636 -2.2680 -2.2680 -2.2413 -2.2413 1.0491 1.0491 5.0906 5.0906 5.6612 5.6612 8.2162 8.2162 9.4360 9.4360 9.4456 9.4456 9.6369 9.6369 k = 0.5000 0.2887 0.2041 ( 1772 PWs) bands (ev): -4.5865 -4.5865 -2.9976 -2.9976 -2.9696 -2.9696 -2.3636 -2.3636 -2.2680 -2.2680 -2.2413 -2.2413 1.0491 1.0491 5.0906 5.0906 5.6612 5.6612 8.2162 8.2162 9.4360 9.4360 9.4456 9.4456 9.6369 9.6369 k = 0.5040 0.2770 0.2107 ( 1772 PWs) bands (ev): -4.5866 -4.5866 -2.9974 -2.9974 -2.9694 -2.9694 -2.3633 -2.3633 -2.2678 -2.2678 -2.2413 -2.2413 1.0503 1.0503 5.0856 5.0856 5.6547 5.6547 8.2247 8.2247 9.3132 9.3132 9.5127 9.5127 9.7007 9.7007 k = 0.5081 0.2654 0.2173 ( 1755 PWs) bands (ev): -4.5871 -4.5871 -2.9966 -2.9966 -2.9686 -2.9686 -2.3624 -2.3624 -2.2672 -2.2672 -2.2412 -2.2412 1.0541 1.0541 5.0705 5.0705 5.6357 5.6357 8.2494 8.2494 9.1720 9.1720 9.5413 9.5413 9.8378 9.8378 k = 0.5121 0.2538 0.2239 ( 1753 PWs) bands (ev): -4.5879 -4.5879 -2.9954 -2.9954 -2.9673 -2.9673 -2.3610 -2.3610 -2.2663 -2.2663 -2.2410 -2.2410 1.0603 1.0603 5.0451 5.0451 5.6055 5.6055 8.2882 8.2882 9.0319 9.0319 9.5667 9.5667 9.9941 9.9941 k = 0.5161 0.2421 0.2305 ( 1753 PWs) bands (ev): -4.5889 -4.5889 -2.9939 -2.9939 -2.9653 -2.9653 -2.3590 -2.3590 -2.2648 -2.2648 -2.2407 -2.2407 1.0691 1.0691 5.0091 5.0091 5.5662 5.5662 8.3366 8.3366 8.8993 8.8993 9.5978 9.5978 10.1570 10.1570 k = 0.5202 0.2305 0.2370 ( 1755 PWs) bands (ev): -4.5903 -4.5903 -2.9922 -2.9922 -2.9625 -2.9625 -2.3566 -2.3566 -2.2629 -2.2629 -2.2403 -2.2403 1.0803 1.0803 4.9625 4.9625 5.5202 5.5202 8.3836 8.3836 8.7844 8.7844 9.6360 9.6360 10.3232 10.3232 k = 0.5242 0.2188 0.2436 ( 1751 PWs) bands (ev): -4.5919 -4.5919 -2.9904 -2.9904 -2.9589 -2.9589 -2.3537 -2.3537 -2.2606 -2.2606 -2.2398 -2.2398 1.0941 1.0941 4.9050 4.9050 5.4697 5.4697 8.3998 8.3998 8.7152 8.7152 9.6816 9.6816 10.4912 10.4912 k = 0.5282 0.2072 0.2502 ( 1751 PWs) bands (ev): -4.5938 -4.5938 -2.9887 -2.9887 -2.9544 -2.9544 -2.3505 -2.3505 -2.2576 -2.2576 -2.2392 -2.2392 1.1104 1.1104 4.8370 4.8370 5.4167 5.4167 8.3479 8.3479 8.7273 8.7273 9.7342 9.7342 10.6598 10.6598 k = 0.5323 0.1956 0.2568 ( 1748 PWs) bands (ev): -4.5959 -4.5959 -2.9872 -2.9872 -2.9491 -2.9491 -2.3470 -2.3470 -2.2542 -2.2542 -2.2383 -2.2383 1.1292 1.1292 4.7591 4.7591 5.3627 5.3627 8.2490 8.2490 8.7982 8.7982 9.7936 9.7936 10.8280 10.8280 k = 0.5363 0.1839 0.2634 ( 1752 PWs) bands (ev): -4.5982 -4.5982 -2.9857 -2.9857 -2.9429 -2.9429 -2.3434 -2.3434 -2.2502 -2.2502 -2.2371 -2.2371 1.1505 1.1505 4.6724 4.6724 5.3086 5.3086 8.1350 8.1350 8.8945 8.8945 9.8594 9.8594 10.9947 10.9947 k = 0.5403 0.1723 0.2700 ( 1750 PWs) bands (ev): -4.6007 -4.6007 -2.9844 -2.9844 -2.9360 -2.9360 -2.3397 -2.3397 -2.2461 -2.2461 -2.2352 -2.2352 1.1744 1.1744 4.5781 4.5781 5.2548 5.2548 8.0175 8.0175 9.0033 9.0033 9.9311 9.9311 11.1588 11.1588 k = 0.5444 0.1606 0.2766 ( 1752 PWs) bands (ev): -4.6034 -4.6034 -2.9832 -2.9832 -2.9285 -2.9285 -2.3360 -2.3360 -2.2425 -2.2425 -2.2317 -2.2317 1.2008 1.2008 4.4775 4.4775 5.2015 5.2015 7.9004 7.9004 9.1195 9.1195 10.0083 10.0083 11.3188 11.3188 k = 0.5484 0.1490 0.2831 ( 1754 PWs) bands (ev): -4.6063 -4.6063 -2.9820 -2.9820 -2.9205 -2.9205 -2.3324 -2.3324 -2.2399 -2.2399 -2.2262 -2.2262 1.2298 1.2298 4.3720 4.3720 5.1488 5.1488 7.7851 7.7851 9.2405 9.2405 10.0906 10.0906 11.4734 11.4734 k = 0.5524 0.1374 0.2897 ( 1756 PWs) bands (ev): -4.6092 -4.6092 -2.9809 -2.9809 -2.9122 -2.9122 -2.3290 -2.3290 -2.2382 -2.2382 -2.2187 -2.2187 1.2613 1.2613 4.2629 4.2629 5.0967 5.0967 7.6724 7.6724 9.3646 9.3646 10.1774 10.1774 11.6207 11.6207 k = 0.5565 0.1257 0.2963 ( 1760 PWs) bands (ev): -4.6123 -4.6123 -2.9799 -2.9799 -2.9035 -2.9035 -2.3259 -2.3259 -2.2368 -2.2368 -2.2099 -2.2099 1.2954 1.2954 4.1512 4.1512 5.0451 5.0451 7.5626 7.5626 9.4906 9.4906 10.2682 10.2682 11.7591 11.7591 k = 0.5605 0.1141 0.3029 ( 1761 PWs) bands (ev): -4.6155 -4.6155 -2.9789 -2.9789 -2.8947 -2.8947 -2.3229 -2.3229 -2.2355 -2.2355 -2.1999 -2.1999 1.3321 1.3321 4.0379 4.0379 4.9940 4.9940 7.4557 7.4557 9.6173 9.6173 10.3627 10.3627 11.8869 11.8869 k = 0.5645 0.1024 0.3095 ( 1759 PWs) bands (ev): -4.6187 -4.6187 -2.9779 -2.9779 -2.8858 -2.8858 -2.3203 -2.3203 -2.2343 -2.2343 -2.1889 -2.1889 1.3712 1.3712 3.9240 3.9240 4.9436 4.9436 7.3519 7.3519 9.7437 9.7437 10.4602 10.4602 12.0025 12.0025 k = 0.5685 0.0908 0.3161 ( 1759 PWs) bands (ev): -4.6220 -4.6220 -2.9769 -2.9769 -2.8769 -2.8769 -2.3178 -2.3178 -2.2331 -2.2331 -2.1770 -2.1770 1.4130 1.4130 3.8102 3.8102 4.8938 4.8938 7.2512 7.2512 9.8688 9.8688 10.5603 10.5603 12.1048 12.1048 k = 0.5726 0.0792 0.3226 ( 1756 PWs) bands (ev): -4.6254 -4.6254 -2.9759 -2.9759 -2.8680 -2.8680 -2.3156 -2.3156 -2.2319 -2.2319 -2.1644 -2.1644 1.4572 1.4572 3.6971 3.6971 4.8448 4.8448 7.1536 7.1536 9.9913 9.9913 10.6624 10.6624 12.1933 12.1933 k = 0.5766 0.0675 0.3292 ( 1753 PWs) bands (ev): -4.6287 -4.6287 -2.9750 -2.9750 -2.8594 -2.8594 -2.3136 -2.3136 -2.2306 -2.2306 -2.1512 -2.1512 1.5039 1.5039 3.5853 3.5853 4.7967 4.7967 7.0590 7.0590 10.1103 10.1103 10.7659 10.7659 12.2685 12.2685 k = 0.5806 0.0559 0.3358 ( 1753 PWs) bands (ev): -4.6321 -4.6321 -2.9740 -2.9740 -2.8510 -2.8510 -2.3117 -2.3117 -2.2293 -2.2293 -2.1375 -2.1375 1.5530 1.5530 3.4755 3.4755 4.7496 4.7496 6.9673 6.9673 10.2243 10.2243 10.8700 10.8700 12.3317 12.3317 k = 0.5847 0.0442 0.3424 ( 1753 PWs) bands (ev): -4.6355 -4.6355 -2.9731 -2.9731 -2.8428 -2.8428 -2.3100 -2.3100 -2.2280 -2.2280 -2.1235 -2.1235 1.6045 1.6045 3.3683 3.3683 4.7035 4.7035 6.8787 6.8787 10.3320 10.3320 10.9741 10.9741 12.3854 12.3854 k = 0.5887 0.0326 0.3490 ( 1751 PWs) bands (ev): -4.6389 -4.6389 -2.9722 -2.9722 -2.8350 -2.8350 -2.3084 -2.3084 -2.2267 -2.2267 -2.1093 -2.1093 1.6583 1.6583 3.2640 3.2640 4.6586 4.6586 6.7929 6.7929 10.4319 10.4319 11.0773 11.0773 12.4327 12.4327 k = 0.5927 0.0210 0.3556 ( 1750 PWs) bands (ev): -4.6423 -4.6423 -2.9713 -2.9713 -2.8276 -2.8276 -2.3069 -2.3069 -2.2254 -2.2254 -2.0952 -2.0952 1.7142 1.7142 3.1632 3.1632 4.6151 4.6151 6.7099 6.7099 10.5223 10.5223 11.1788 11.1788 12.4774 12.4774 k = 0.5968 0.0093 0.3622 ( 1752 PWs) bands (ev): -4.6457 -4.6457 -2.9704 -2.9704 -2.8206 -2.8206 -2.3055 -2.3055 -2.2241 -2.2241 -2.0813 -2.0813 1.7721 1.7721 3.0666 3.0666 4.5730 4.5730 6.6297 6.6297 10.6019 10.6019 11.2779 11.2779 12.5230 12.5230 k = 0.6008-0.0023 0.3687 ( 1754 PWs) bands (ev): -4.6491 -4.6491 -2.9696 -2.9696 -2.8141 -2.8141 -2.3042 -2.3042 -2.2229 -2.2229 -2.0677 -2.0677 1.8315 1.8315 2.9747 2.9747 4.5324 4.5324 6.5523 6.5523 10.6691 10.6691 11.3738 11.3738 12.5730 12.5730 k = 0.6048-0.0140 0.3753 ( 1754 PWs) bands (ev): -4.6525 -4.6525 -2.9687 -2.9687 -2.8081 -2.8081 -2.3030 -2.3030 -2.2216 -2.2216 -2.0546 -2.0546 1.8922 1.8922 2.8883 2.8883 4.4935 4.4935 6.4776 6.4776 10.7229 10.7229 11.4661 11.4661 12.6296 12.6296 k = 0.6089-0.0256 0.3819 ( 1752 PWs) bands (ev): -4.6559 -4.6559 -2.9679 -2.9679 -2.8026 -2.8026 -2.3017 -2.3017 -2.2204 -2.2204 -2.0423 -2.0423 1.9534 1.9534 2.8083 2.8083 4.4562 4.4562 6.4056 6.4056 10.7630 10.7630 11.5545 11.5545 12.6942 12.6942 k = 0.6129-0.0372 0.3885 ( 1750 PWs) bands (ev): -4.6594 -4.6594 -2.9671 -2.9671 -2.7976 -2.7976 -2.3006 -2.3006 -2.2192 -2.2192 -2.0309 -2.0309 2.0140 2.0140 2.7362 2.7362 4.4208 4.4208 6.3363 6.3363 10.7894 10.7894 11.6390 11.6390 12.7664 12.7664 k = 0.6169-0.0489 0.3951 ( 1743 PWs) bands (ev): -4.6630 -4.6630 -2.9664 -2.9664 -2.7932 -2.7932 -2.2994 -2.2994 -2.2181 -2.2181 -2.0206 -2.0206 2.0719 2.0719 2.6741 2.6741 4.3873 4.3873 6.2696 6.2696 10.8032 10.8032 11.7196 11.7196 12.8440 12.8440 k = 0.6210-0.0605 0.4017 ( 1745 PWs) bands (ev): -4.6666 -4.6666 -2.9656 -2.9656 -2.7893 -2.7893 -2.2983 -2.2983 -2.2170 -2.2170 -2.0115 -2.0115 2.1239 2.1239 2.6256 2.6256 4.3558 4.3558 6.2056 6.2056 10.8057 10.8057 11.7961 11.7961 12.9180 12.9180 k = 0.6250-0.0722 0.4082 ( 1752 PWs) bands (ev): -4.6703 -4.6703 -2.9649 -2.9649 -2.7861 -2.7861 -2.2972 -2.2972 -2.2161 -2.2161 -2.0037 -2.0037 2.1645 2.1645 2.5962 2.5962 4.3264 4.3264 6.1443 6.1443 10.7987 10.7987 11.8686 11.8686 12.9501 12.9501 k = 0.6250-0.0722 0.4082 ( 1752 PWs) bands (ev): -4.6703 -4.6703 -2.9649 -2.9649 -2.7861 -2.7861 -2.2972 -2.2972 -2.2161 -2.2161 -2.0037 -2.0037 2.1645 2.1645 2.5962 2.5962 4.3264 4.3264 6.1443 6.1443 10.7987 10.7987 11.8686 11.8686 12.9501 12.9501 k = 0.6181-0.0682 0.4196 ( 1746 PWs) bands (ev): -4.6702 -4.6702 -2.9650 -2.9650 -2.7861 -2.7861 -2.2972 -2.2972 -2.2161 -2.2161 -2.0035 -2.0035 2.1657 2.1657 2.5973 2.5973 4.3151 4.3151 6.1563 6.1563 10.7972 10.7972 11.8501 11.8501 12.9712 12.9712 k = 0.6111-0.0642 0.4309 ( 1746 PWs) bands (ev): -4.6699 -4.6699 -2.9650 -2.9650 -2.7860 -2.7860 -2.2972 -2.2972 -2.2164 -2.2164 -2.0029 -2.0029 2.1695 2.1695 2.6005 2.6005 4.2821 4.2821 6.1914 6.1914 10.7922 10.7922 11.8000 11.8000 13.0140 13.0140 k = 0.6042-0.0601 0.4423 ( 1746 PWs) bands (ev): -4.6695 -4.6695 -2.9652 -2.9652 -2.7858 -2.7858 -2.2972 -2.2972 -2.2167 -2.2167 -2.0020 -2.0020 2.1758 2.1758 2.6059 2.6059 4.2300 4.2300 6.2469 6.2469 10.7824 10.7824 11.7307 11.7307 13.0136 13.0136 k = 0.5972-0.0561 0.4536 ( 1750 PWs) bands (ev): -4.6690 -4.6690 -2.9654 -2.9654 -2.7856 -2.7856 -2.2972 -2.2972 -2.2172 -2.2172 -2.0006 -2.0006 2.1845 2.1845 2.6133 2.6133 4.1624 4.1624 6.3190 6.3190 10.7657 10.7657 11.6550 11.6550 12.9858 12.9858 k = 0.5903-0.0521 0.4649 ( 1751 PWs) bands (ev): -4.6683 -4.6683 -2.9656 -2.9656 -2.7854 -2.7854 -2.2972 -2.2972 -2.2178 -2.2178 -1.9989 -1.9989 2.1957 2.1957 2.6229 2.6229 4.0829 4.0829 6.4038 6.4038 10.7394 10.7394 11.5836 11.5836 12.9465 12.9465 k = 0.5833-0.0481 0.4763 ( 1757 PWs) bands (ev): -4.6675 -4.6675 -2.9658 -2.9658 -2.7851 -2.7851 -2.2972 -2.2972 -2.2185 -2.2185 -1.9970 -1.9970 2.2093 2.2093 2.6345 2.6345 3.9946 3.9946 6.4977 6.4977 10.7007 10.7007 11.5246 11.5246 12.8987 12.8987 k = 0.5764-0.0441 0.4876 ( 1751 PWs) bands (ev): -4.6666 -4.6666 -2.9661 -2.9661 -2.7847 -2.7847 -2.2972 -2.2972 -2.2192 -2.2192 -1.9948 -1.9948 2.2253 2.2253 2.6482 2.6482 3.9005 3.9005 6.5973 6.5973 10.6481 10.6481 11.4834 11.4834 12.8436 12.8436 k = 0.5694-0.0401 0.4990 ( 1753 PWs) bands (ev): -4.6656 -4.6656 -2.9664 -2.9664 -2.7843 -2.7843 -2.2972 -2.2972 -2.2199 -2.2199 -1.9925 -1.9925 2.2434 2.2434 2.6638 2.6638 3.8028 3.8028 6.6997 6.6997 10.5824 10.5824 11.4618 11.4618 12.7820 12.7820 k = 0.5625-0.0361 0.5103 ( 1755 PWs) bands (ev): -4.6645 -4.6645 -2.9667 -2.9667 -2.7839 -2.7839 -2.2972 -2.2972 -2.2207 -2.2207 -1.9901 -1.9901 2.2636 2.2636 2.6814 2.6814 3.7034 3.7034 6.8024 6.8024 10.5069 10.5069 11.4590 11.4590 12.7149 12.7149 k = 0.5556-0.0321 0.5217 ( 1751 PWs) bands (ev): -4.6634 -4.6634 -2.9671 -2.9671 -2.7835 -2.7835 -2.2972 -2.2972 -2.2214 -2.2214 -1.9876 -1.9876 2.2858 2.2858 2.7007 2.7007 3.6040 3.6040 6.9029 6.9029 10.4258 10.4258 11.4726 11.4726 12.6431 12.6431 k = 0.5486-0.0281 0.5330 ( 1755 PWs) bands (ev): -4.6623 -4.6623 -2.9674 -2.9674 -2.7831 -2.7831 -2.2973 -2.2973 -2.2221 -2.2221 -1.9851 -1.9851 2.3097 2.3097 2.7217 2.7217 3.5058 3.5058 6.9988 6.9988 10.3435 10.3435 11.5000 11.5000 12.5674 12.5674 k = 0.5417-0.0241 0.5443 ( 1755 PWs) bands (ev): -4.6613 -4.6613 -2.9677 -2.9677 -2.7827 -2.7827 -2.2973 -2.2973 -2.2227 -2.2227 -1.9828 -1.9828 2.3349 2.3349 2.7441 2.7441 3.4105 3.4105 7.0880 7.0880 10.2641 10.2641 11.5389 11.5389 12.4886 12.4886 k = 0.5347-0.0200 0.5557 ( 1753 PWs) bands (ev): -4.6603 -4.6603 -2.9679 -2.9679 -2.7823 -2.7823 -2.2974 -2.2974 -2.2232 -2.2232 -1.9806 -1.9806 2.3609 2.3609 2.7676 2.7676 3.3195 3.3195 7.1681 7.1681 10.1910 10.1910 11.5873 11.5873 12.4077 12.4077 k = 0.5278-0.0160 0.5670 ( 1755 PWs) bands (ev): -4.6594 -4.6594 -2.9682 -2.9682 -2.7820 -2.7820 -2.2974 -2.2974 -2.2236 -2.2236 -1.9787 -1.9787 2.3871 2.3871 2.7913 2.7913 3.2349 3.2349 7.2369 7.2369 10.1273 10.1273 11.6437 11.6437 12.3255 12.3255 k = 0.5208-0.0120 0.5784 ( 1755 PWs) bands (ev): -4.6586 -4.6586 -2.9683 -2.9683 -2.7816 -2.7816 -2.2975 -2.2975 -2.2240 -2.2240 -1.9770 -1.9770 2.4120 2.4120 2.8141 2.8141 3.1596 3.1596 7.2926 7.2926 10.0753 10.0753 11.7063 11.7063 12.2435 12.2435 k = 0.5139-0.0080 0.5897 ( 1755 PWs) bands (ev): -4.6580 -4.6580 -2.9685 -2.9685 -2.7814 -2.7814 -2.2976 -2.2976 -2.2242 -2.2242 -1.9758 -1.9758 2.4339 2.4339 2.8333 2.8333 3.0983 3.0983 7.3334 7.3334 10.0370 10.0370 11.7723 11.7723 12.1641 12.1641 k = 0.5069-0.0040 0.6010 ( 1753 PWs) bands (ev): -4.6576 -4.6576 -2.9686 -2.9686 -2.7812 -2.7812 -2.2976 -2.2976 -2.2244 -2.2244 -1.9750 -1.9750 2.4499 2.4499 2.8453 2.8453 3.0582 3.0582 7.3581 7.3581 10.0137 10.0137 11.8341 11.8341 12.0946 12.0946 k = 0.5000 0.0000 0.6124 ( 1744 PWs) bands (ev): -4.6575 -4.6575 -2.9686 -2.9686 -2.7812 -2.7812 -2.2976 -2.2976 -2.2244 -2.2244 -1.9747 -1.9747 2.4562 2.4562 2.8482 2.8482 3.0449 3.0449 7.3664 7.3664 10.0059 10.0059 11.8655 11.8655 12.0607 12.0607 k = 0.5000 0.0000 0.6124 ( 1744 PWs) bands (ev): -4.6575 -4.6575 -2.9686 -2.9686 -2.7812 -2.7812 -2.2976 -2.2976 -2.2244 -2.2244 -1.9747 -1.9747 2.4562 2.4562 2.8482 2.8482 3.0449 3.0449 7.3664 7.3664 10.0059 10.0059 11.8655 11.8655 12.0607 12.0607 k = 0.5000 0.0082 0.6007 ( 1756 PWs) bands (ev): -4.6574 -4.6574 -2.9686 -2.9686 -2.7815 -2.7815 -2.2977 -2.2977 -2.2244 -2.2244 -1.9756 -1.9756 2.4415 2.4415 2.8543 2.8543 3.0591 3.0591 7.3667 7.3667 10.0021 10.0021 11.8673 11.8673 12.0629 12.0629 k = 0.5000 0.0165 0.5890 ( 1756 PWs) bands (ev): -4.6570 -4.6570 -2.9687 -2.9687 -2.7824 -2.7824 -2.2978 -2.2978 -2.2246 -2.2246 -1.9783 -1.9783 2.4022 2.4022 2.8703 2.8703 3.0996 3.0996 7.3677 7.3677 9.9910 9.9910 11.8725 11.8725 12.0694 12.0694 k = 0.5000 0.0247 0.5774 ( 1756 PWs) bands (ev): -4.6564 -4.6564 -2.9689 -2.9689 -2.7839 -2.7839 -2.2981 -2.2981 -2.2248 -2.2248 -1.9828 -1.9828 2.3471 2.3471 2.8928 2.8928 3.1605 3.1605 7.3694 7.3694 9.9728 9.9728 11.8807 11.8807 12.0797 12.0797 k = 0.5000 0.0330 0.5657 ( 1756 PWs) bands (ev): -4.6555 -4.6555 -2.9691 -2.9691 -2.7861 -2.7861 -2.2985 -2.2985 -2.2251 -2.2251 -1.9890 -1.9890 2.2833 2.2833 2.9209 2.9209 3.2357 3.2357 7.3720 7.3720 9.9481 9.9481 11.8908 11.8908 12.0929 12.0929 k = 0.5000 0.0412 0.5541 ( 1758 PWs) bands (ev): -4.6544 -4.6544 -2.9693 -2.9693 -2.7888 -2.7888 -2.2990 -2.2990 -2.2255 -2.2255 -1.9968 -1.9968 2.2153 2.2153 2.9545 2.9545 3.3205 3.3205 7.3755 7.3755 9.9175 9.9175 11.9018 11.9018 12.1077 12.1077 k = 0.5000 0.0495 0.5424 ( 1754 PWs) bands (ev): -4.6530 -4.6530 -2.9696 -2.9696 -2.7922 -2.7922 -2.2996 -2.2996 -2.2260 -2.2260 -2.0060 -2.0060 2.1457 2.1457 2.9939 2.9939 3.4119 3.4119 7.3801 7.3801 9.8819 9.8819 11.9117 11.9117 12.1229 12.1229 k = 0.5000 0.0577 0.5307 ( 1756 PWs) bands (ev): -4.6514 -4.6514 -2.9700 -2.9700 -2.7961 -2.7961 -2.3003 -2.3003 -2.2265 -2.2265 -2.0166 -2.0166 2.0758 2.0758 3.0392 3.0392 3.5077 3.5077 7.3860 7.3860 9.8419 9.8419 11.9180 11.9180 12.1374 12.1374 k = 0.5000 0.0660 0.5191 ( 1760 PWs) bands (ev): -4.6496 -4.6496 -2.9704 -2.9704 -2.8007 -2.8007 -2.3011 -2.3011 -2.2271 -2.2271 -2.0284 -2.0284 2.0068 2.0068 3.0904 3.0904 3.6069 3.6069 7.3935 7.3935 9.7983 9.7983 11.9173 11.9173 12.1504 12.1504 k = 0.5000 0.0742 0.5074 ( 1762 PWs) bands (ev): -4.6476 -4.6476 -2.9709 -2.9709 -2.8058 -2.8058 -2.3020 -2.3020 -2.2278 -2.2278 -2.0411 -2.0411 1.9392 1.9392 3.1473 3.1473 3.7083 3.7083 7.4027 7.4027 9.7517 9.7517 11.9052 11.9052 12.1619 12.1619 k = 0.5000 0.0825 0.4957 ( 1750 PWs) bands (ev): -4.6454 -4.6454 -2.9714 -2.9714 -2.8114 -2.8114 -2.3031 -2.3031 -2.2285 -2.2285 -2.0546 -2.0546 1.8733 1.8733 3.2098 3.2098 3.8114 3.8114 7.4141 7.4141 9.7028 9.7028 11.8771 11.8771 12.1723 12.1723 k = 0.5000 0.0907 0.4841 ( 1756 PWs) bands (ev): -4.6430 -4.6430 -2.9720 -2.9720 -2.8177 -2.8177 -2.3043 -2.3043 -2.2292 -2.2292 -2.0688 -2.0688 1.8094 1.8094 3.2777 3.2777 3.9155 3.9155 7.4280 7.4280 9.6520 9.6520 11.8294 11.8294 12.1817 12.1817 k = 0.5000 0.0990 0.4724 ( 1756 PWs) bands (ev): -4.6405 -4.6405 -2.9726 -2.9726 -2.8244 -2.8244 -2.3055 -2.3055 -2.2300 -2.2300 -2.0834 -2.0834 1.7478 1.7478 3.3507 3.3507 4.0201 4.0201 7.4447 7.4447 9.5998 9.5998 11.7607 11.7607 12.1890 12.1890 k = 0.5000 0.1072 0.4607 ( 1760 PWs) bands (ev): -4.6378 -4.6378 -2.9733 -2.9733 -2.8316 -2.8316 -2.3070 -2.3070 -2.2308 -2.2308 -2.0983 -2.0983 1.6885 1.6885 3.4284 3.4284 4.1246 4.1246 7.4647 7.4647 9.5465 9.5465 11.6716 11.6716 12.1920 12.1920 k = 0.5000 0.1155 0.4491 ( 1758 PWs) bands (ev): -4.6349 -4.6349 -2.9740 -2.9740 -2.8393 -2.8393 -2.3085 -2.3085 -2.2317 -2.2317 -2.1132 -2.1132 1.6317 1.6317 3.5107 3.5107 4.2286 4.2286 7.4884 7.4884 9.4923 9.4923 11.5644 11.5644 12.1878 12.1878 k = 0.5000 0.1237 0.4374 ( 1762 PWs) bands (ev): -4.6320 -4.6320 -2.9747 -2.9747 -2.8473 -2.8473 -2.3102 -2.3102 -2.2326 -2.2326 -2.1280 -2.1280 1.5774 1.5774 3.5970 3.5970 4.3315 4.3315 7.5163 7.5163 9.4375 9.4375 11.4421 11.4421 12.1735 12.1735 k = 0.5000 0.1320 0.4257 ( 1756 PWs) bands (ev): -4.6289 -4.6289 -2.9755 -2.9755 -2.8558 -2.8558 -2.3121 -2.3121 -2.2335 -2.2335 -2.1425 -2.1425 1.5257 1.5257 3.6871 3.6871 4.4328 4.4328 7.5488 7.5488 9.3821 9.3821 11.3082 11.3082 12.1459 12.1459 k = 0.5000 0.1402 0.4141 ( 1762 PWs) bands (ev): -4.6258 -4.6258 -2.9763 -2.9763 -2.8645 -2.8645 -2.3142 -2.3142 -2.2344 -2.2344 -2.1566 -2.1566 1.4766 1.4766 3.7805 3.7805 4.5322 4.5322 7.5866 7.5866 9.3260 9.3260 11.1660 11.1660 12.1023 12.1023 k = 0.5000 0.1485 0.4024 ( 1762 PWs) bands (ev): -4.6226 -4.6226 -2.9771 -2.9771 -2.8734 -2.8734 -2.3165 -2.3165 -2.2353 -2.2353 -2.1700 -2.1700 1.4301 1.4301 3.8767 3.8767 4.6290 4.6290 7.6301 7.6301 9.2692 9.2692 11.0185 11.0185 12.0412 12.0412 k = 0.5000 0.1567 0.3908 ( 1760 PWs) bands (ev): -4.6195 -4.6195 -2.9780 -2.9780 -2.8824 -2.8824 -2.3190 -2.3190 -2.2362 -2.2362 -2.1827 -2.1827 1.3864 1.3864 3.9753 3.9753 4.7228 4.7228 7.6798 7.6798 9.2114 9.2114 10.8685 10.8685 11.9617 11.9617 k = 0.5000 0.1650 0.3791 ( 1760 PWs) bands (ev): -4.6163 -4.6163 -2.9789 -2.9789 -2.8916 -2.8916 -2.3217 -2.3217 -2.2372 -2.2372 -2.1945 -2.1945 1.3453 1.3453 4.0755 4.0755 4.8133 4.8133 7.7362 7.7362 9.1523 9.1523 10.7187 10.7187 11.8644 11.8644 k = 0.5000 0.1732 0.3674 ( 1764 PWs) bands (ev): -4.6131 -4.6131 -2.9799 -2.9799 -2.9006 -2.9006 -2.3247 -2.3247 -2.2382 -2.2382 -2.2052 -2.2052 1.3069 1.3069 4.1768 4.1768 4.9001 4.9001 7.7996 7.7996 9.0916 9.0916 10.5713 10.5713 11.7509 11.7509 k = 0.5000 0.1815 0.3558 ( 1762 PWs) bands (ev): -4.6100 -4.6100 -2.9809 -2.9809 -2.9095 -2.9095 -2.3279 -2.3279 -2.2393 -2.2393 -2.2148 -2.2148 1.2712 1.2712 4.2782 4.2782 4.9830 4.9830 7.8703 7.8703 9.0287 9.0287 10.4287 10.4287 11.6233 11.6233 k = 0.5000 0.1897 0.3441 ( 1758 PWs) bands (ev): -4.6070 -4.6070 -2.9819 -2.9819 -2.9182 -2.9182 -2.3314 -2.3314 -2.2408 -2.2408 -2.2230 -2.2230 1.2382 1.2382 4.3790 4.3790 5.0619 5.0619 7.9486 7.9486 8.9634 8.9634 10.2928 10.2928 11.4838 11.4838 k = 0.5000 0.1979 0.3324 ( 1758 PWs) bands (ev): -4.6041 -4.6041 -2.9830 -2.9830 -2.9265 -2.9265 -2.3350 -2.3350 -2.2428 -2.2428 -2.2295 -2.2295 1.2079 1.2079 4.4779 4.4779 5.1369 5.1369 8.0343 8.0343 8.8954 8.8954 10.1657 10.1657 11.3346 11.3346 k = 0.5000 0.2062 0.3208 ( 1754 PWs) bands (ev): -4.6013 -4.6013 -2.9842 -2.9842 -2.9343 -2.9343 -2.3388 -2.3388 -2.2459 -2.2459 -2.2339 -2.2339 1.1802 1.1802 4.5739 4.5739 5.2081 5.2081 8.1271 8.1271 8.8248 8.8248 10.0489 10.0489 11.1781 11.1781 k = 0.5000 0.2144 0.3091 ( 1752 PWs) bands (ev): -4.5987 -4.5987 -2.9855 -2.9855 -2.9415 -2.9415 -2.3426 -2.3426 -2.2497 -2.2497 -2.2365 -2.2365 1.1552 1.1552 4.6653 4.6653 5.2759 5.2759 8.2261 8.2261 8.7530 8.7530 9.9438 9.9438 11.0158 11.0158 k = 0.5000 0.2227 0.2974 ( 1748 PWs) bands (ev): -4.5963 -4.5963 -2.9869 -2.9869 -2.9480 -2.9480 -2.3464 -2.3464 -2.2536 -2.2536 -2.2380 -2.2380 1.1329 1.1329 4.7508 4.7508 5.3403 5.3403 8.3280 8.3280 8.6836 8.6836 9.8511 9.8511 10.8496 10.8496 k = 0.5000 0.2309 0.2858 ( 1750 PWs) bands (ev): -4.5941 -4.5941 -2.9885 -2.9885 -2.9536 -2.9536 -2.3500 -2.3500 -2.2572 -2.2572 -2.2390 -2.2390 1.1132 1.1132 4.8288 4.8288 5.4017 5.4017 8.4190 8.4190 8.6316 8.6316 9.7712 9.7712 10.6808 10.6808 k = 0.5000 0.2392 0.2741 ( 1750 PWs) bands (ev): -4.5922 -4.5922 -2.9902 -2.9902 -2.9583 -2.9583 -2.3533 -2.3533 -2.2602 -2.2602 -2.2397 -2.2397 1.0962 1.0962 4.8980 4.8980 5.4596 5.4596 8.4453 8.4453 8.6528 8.6528 9.7039 9.7039 10.5106 10.5106 k = 0.5000 0.2474 0.2624 ( 1752 PWs) bands (ev): -4.5905 -4.5905 -2.9920 -2.9920 -2.9621 -2.9621 -2.3563 -2.3563 -2.2627 -2.2627 -2.2402 -2.2402 1.0818 1.0818 4.9571 4.9571 5.5135 5.5135 8.4011 8.4011 8.7549 8.7549 9.6485 9.6485 10.3403 10.3403 k = 0.5000 0.2557 0.2508 ( 1756 PWs) bands (ev): -4.5891 -4.5891 -2.9937 -2.9937 -2.9650 -2.9650 -2.3588 -2.3588 -2.2647 -2.2647 -2.2407 -2.2407 1.0700 1.0700 5.0055 5.0055 5.5619 5.5619 8.3439 8.3439 8.8831 8.8831 9.6042 9.6042 10.1711 10.1711 k = 0.5000 0.2639 0.2391 ( 1752 PWs) bands (ev): -4.5879 -4.5879 -2.9953 -2.9953 -2.9671 -2.9671 -2.3609 -2.3609 -2.2662 -2.2662 -2.2410 -2.2410 1.0608 1.0608 5.0430 5.0430 5.6030 5.6030 8.2917 8.2917 9.0215 9.0215 9.5696 9.5696 10.0048 10.0048 k = 0.5000 0.2722 0.2275 ( 1754 PWs) bands (ev): -4.5871 -4.5871 -2.9965 -2.9965 -2.9686 -2.9686 -2.3624 -2.3624 -2.2672 -2.2672 -2.2412 -2.2412 1.0543 1.0543 5.0695 5.0695 5.6345 5.6345 8.2509 8.2509 9.1654 9.1654 9.5426 9.5426 9.8446 9.8446 k = 0.5000 0.2804 0.2158 ( 1772 PWs) bands (ev): -4.5867 -4.5867 -2.9973 -2.9973 -2.9694 -2.9694 -2.3633 -2.3633 -2.2678 -2.2678 -2.2413 -2.2413 1.0504 1.0504 5.0854 5.0854 5.6544 5.6544 8.2251 8.2251 9.3100 9.3100 9.5136 9.5136 9.7034 9.7034 k = 0.5000 0.2887 0.2041 ( 1772 PWs) bands (ev): -4.5865 -4.5865 -2.9976 -2.9976 -2.9696 -2.9696 -2.3636 -2.3636 -2.2680 -2.2680 -2.2413 -2.2413 1.0491 1.0491 5.0906 5.0906 5.6612 5.6612 8.2162 8.2162 9.4360 9.4360 9.4456 9.4456 9.6369 9.6369 k = 0.5000 0.2887 0.2041 ( 1772 PWs) bands (ev): -4.5865 -4.5865 -2.9976 -2.9976 -2.9696 -2.9696 -2.3636 -2.3636 -2.2680 -2.2680 -2.2413 -2.2413 1.0491 1.0491 5.0906 5.0906 5.6612 5.6612 8.2162 8.2162 9.4360 9.4360 9.4456 9.4456 9.6369 9.6369 k = 0.4960 0.2863 0.2173 ( 1772 PWs) bands (ev): -4.5866 -4.5866 -2.9974 -2.9974 -2.9694 -2.9694 -2.3633 -2.3633 -2.2678 -2.2678 -2.2413 -2.2413 1.0503 1.0503 5.0856 5.0856 5.6547 5.6547 8.2247 8.2247 9.3132 9.3132 9.5127 9.5127 9.7007 9.7007 k = 0.4919 0.2840 0.2305 ( 1755 PWs) bands (ev): -4.5871 -4.5871 -2.9966 -2.9966 -2.9686 -2.9686 -2.3624 -2.3624 -2.2672 -2.2672 -2.2412 -2.2412 1.0541 1.0541 5.0705 5.0705 5.6357 5.6357 8.2494 8.2494 9.1720 9.1720 9.5413 9.5413 9.8378 9.8378 k = 0.4879 0.2817 0.2436 ( 1753 PWs) bands (ev): -4.5879 -4.5879 -2.9954 -2.9954 -2.9673 -2.9673 -2.3610 -2.3610 -2.2663 -2.2663 -2.2410 -2.2410 1.0603 1.0603 5.0451 5.0451 5.6055 5.6055 8.2882 8.2882 9.0319 9.0319 9.5667 9.5667 9.9941 9.9941 k = 0.4839 0.2794 0.2568 ( 1753 PWs) bands (ev): -4.5889 -4.5889 -2.9939 -2.9939 -2.9653 -2.9653 -2.3590 -2.3590 -2.2648 -2.2648 -2.2407 -2.2407 1.0691 1.0691 5.0091 5.0091 5.5662 5.5662 8.3366 8.3366 8.8993 8.8993 9.5978 9.5978 10.1570 10.1570 k = 0.4798 0.2770 0.2700 ( 1755 PWs) bands (ev): -4.5903 -4.5903 -2.9922 -2.9922 -2.9625 -2.9625 -2.3566 -2.3566 -2.2629 -2.2629 -2.2403 -2.2403 1.0803 1.0803 4.9625 4.9625 5.5202 5.5202 8.3836 8.3836 8.7844 8.7844 9.6360 9.6360 10.3232 10.3232 k = 0.4758 0.2747 0.2831 ( 1751 PWs) bands (ev): -4.5919 -4.5919 -2.9904 -2.9904 -2.9589 -2.9589 -2.3537 -2.3537 -2.2606 -2.2606 -2.2398 -2.2398 1.0941 1.0941 4.9050 4.9050 5.4697 5.4697 8.3998 8.3998 8.7152 8.7152 9.6816 9.6816 10.4912 10.4912 k = 0.4718 0.2724 0.2963 ( 1751 PWs) bands (ev): -4.5938 -4.5938 -2.9887 -2.9887 -2.9544 -2.9544 -2.3505 -2.3505 -2.2576 -2.2576 -2.2392 -2.2392 1.1104 1.1104 4.8370 4.8370 5.4167 5.4167 8.3479 8.3479 8.7273 8.7273 9.7342 9.7342 10.6598 10.6598 k = 0.4677 0.2701 0.3095 ( 1748 PWs) bands (ev): -4.5959 -4.5959 -2.9872 -2.9872 -2.9491 -2.9491 -2.3470 -2.3470 -2.2542 -2.2542 -2.2383 -2.2383 1.1292 1.1292 4.7591 4.7591 5.3627 5.3627 8.2490 8.2490 8.7982 8.7982 9.7936 9.7936 10.8280 10.8280 k = 0.4637 0.2677 0.3226 ( 1752 PWs) bands (ev): -4.5982 -4.5982 -2.9857 -2.9857 -2.9429 -2.9429 -2.3434 -2.3434 -2.2502 -2.2502 -2.2371 -2.2371 1.1505 1.1505 4.6724 4.6724 5.3086 5.3086 8.1350 8.1350 8.8945 8.8945 9.8594 9.8594 10.9947 10.9947 k = 0.4597 0.2654 0.3358 ( 1750 PWs) bands (ev): -4.6007 -4.6007 -2.9844 -2.9844 -2.9360 -2.9360 -2.3397 -2.3397 -2.2461 -2.2461 -2.2352 -2.2352 1.1744 1.1744 4.5781 4.5781 5.2548 5.2548 8.0175 8.0175 9.0033 9.0033 9.9311 9.9311 11.1588 11.1588 k = 0.4556 0.2631 0.3490 ( 1752 PWs) bands (ev): -4.6034 -4.6034 -2.9832 -2.9832 -2.9285 -2.9285 -2.3360 -2.3360 -2.2425 -2.2425 -2.2317 -2.2317 1.2008 1.2008 4.4775 4.4775 5.2015 5.2015 7.9004 7.9004 9.1195 9.1195 10.0083 10.0083 11.3188 11.3188 k = 0.4516 0.2607 0.3622 ( 1754 PWs) bands (ev): -4.6063 -4.6063 -2.9820 -2.9820 -2.9205 -2.9205 -2.3324 -2.3324 -2.2399 -2.2399 -2.2262 -2.2262 1.2298 1.2298 4.3720 4.3720 5.1488 5.1488 7.7851 7.7851 9.2405 9.2405 10.0906 10.0906 11.4734 11.4734 k = 0.4476 0.2584 0.3753 ( 1756 PWs) bands (ev): -4.6092 -4.6092 -2.9809 -2.9809 -2.9122 -2.9122 -2.3290 -2.3290 -2.2382 -2.2382 -2.2187 -2.2187 1.2613 1.2613 4.2629 4.2629 5.0967 5.0967 7.6724 7.6724 9.3646 9.3646 10.1774 10.1774 11.6207 11.6207 k = 0.4435 0.2561 0.3885 ( 1760 PWs) bands (ev): -4.6123 -4.6123 -2.9799 -2.9799 -2.9035 -2.9035 -2.3259 -2.3259 -2.2368 -2.2368 -2.2099 -2.2099 1.2954 1.2954 4.1512 4.1512 5.0451 5.0451 7.5626 7.5626 9.4906 9.4906 10.2682 10.2682 11.7591 11.7591 k = 0.4395 0.2538 0.4017 ( 1761 PWs) bands (ev): -4.6155 -4.6155 -2.9789 -2.9789 -2.8947 -2.8947 -2.3229 -2.3229 -2.2355 -2.2355 -2.1999 -2.1999 1.3321 1.3321 4.0379 4.0379 4.9940 4.9940 7.4557 7.4557 9.6173 9.6173 10.3627 10.3627 11.8869 11.8869 k = 0.4355 0.2514 0.4148 ( 1759 PWs) bands (ev): -4.6187 -4.6187 -2.9779 -2.9779 -2.8858 -2.8858 -2.3203 -2.3203 -2.2343 -2.2343 -2.1889 -2.1889 1.3712 1.3712 3.9240 3.9240 4.9436 4.9436 7.3519 7.3519 9.7437 9.7437 10.4602 10.4602 12.0025 12.0025 k = 0.4315 0.2491 0.4280 ( 1759 PWs) bands (ev): -4.6220 -4.6220 -2.9769 -2.9769 -2.8769 -2.8769 -2.3178 -2.3178 -2.2331 -2.2331 -2.1770 -2.1770 1.4130 1.4130 3.8102 3.8102 4.8938 4.8938 7.2512 7.2512 9.8688 9.8688 10.5603 10.5603 12.1048 12.1048 k = 0.4274 0.2468 0.4412 ( 1756 PWs) bands (ev): -4.6254 -4.6254 -2.9759 -2.9759 -2.8680 -2.8680 -2.3156 -2.3156 -2.2319 -2.2319 -2.1644 -2.1644 1.4572 1.4572 3.6971 3.6971 4.8448 4.8448 7.1536 7.1536 9.9913 9.9913 10.6624 10.6624 12.1933 12.1933 k = 0.4234 0.2444 0.4543 ( 1753 PWs) bands (ev): -4.6287 -4.6287 -2.9750 -2.9750 -2.8594 -2.8594 -2.3136 -2.3136 -2.2306 -2.2306 -2.1512 -2.1512 1.5039 1.5039 3.5853 3.5853 4.7967 4.7967 7.0590 7.0590 10.1103 10.1103 10.7659 10.7659 12.2685 12.2685 k = 0.4194 0.2421 0.4675 ( 1753 PWs) bands (ev): -4.6321 -4.6321 -2.9740 -2.9740 -2.8510 -2.8510 -2.3117 -2.3117 -2.2293 -2.2293 -2.1375 -2.1375 1.5530 1.5530 3.4755 3.4755 4.7496 4.7496 6.9673 6.9673 10.2243 10.2243 10.8700 10.8700 12.3317 12.3317 k = 0.4153 0.2398 0.4807 ( 1753 PWs) bands (ev): -4.6355 -4.6355 -2.9731 -2.9731 -2.8428 -2.8428 -2.3100 -2.3100 -2.2280 -2.2280 -2.1235 -2.1235 1.6045 1.6045 3.3683 3.3683 4.7035 4.7035 6.8787 6.8787 10.3320 10.3320 10.9741 10.9741 12.3854 12.3854 k = 0.4113 0.2375 0.4938 ( 1751 PWs) bands (ev): -4.6389 -4.6389 -2.9722 -2.9722 -2.8350 -2.8350 -2.3084 -2.3084 -2.2267 -2.2267 -2.1093 -2.1093 1.6583 1.6583 3.2640 3.2640 4.6586 4.6586 6.7929 6.7929 10.4319 10.4319 11.0773 11.0773 12.4327 12.4327 k = 0.4073 0.2351 0.5070 ( 1750 PWs) bands (ev): -4.6423 -4.6423 -2.9713 -2.9713 -2.8276 -2.8276 -2.3069 -2.3069 -2.2254 -2.2254 -2.0952 -2.0952 1.7142 1.7142 3.1632 3.1632 4.6151 4.6151 6.7099 6.7099 10.5223 10.5223 11.1788 11.1788 12.4774 12.4774 k = 0.4032 0.2328 0.5202 ( 1752 PWs) bands (ev): -4.6457 -4.6457 -2.9704 -2.9704 -2.8206 -2.8206 -2.3055 -2.3055 -2.2241 -2.2241 -2.0813 -2.0813 1.7721 1.7721 3.0666 3.0666 4.5730 4.5730 6.6297 6.6297 10.6019 10.6019 11.2779 11.2779 12.5230 12.5230 k = 0.3992 0.2305 0.5334 ( 1754 PWs) bands (ev): -4.6491 -4.6491 -2.9696 -2.9696 -2.8141 -2.8141 -2.3042 -2.3042 -2.2229 -2.2229 -2.0677 -2.0677 1.8315 1.8315 2.9747 2.9747 4.5324 4.5324 6.5523 6.5523 10.6691 10.6691 11.3738 11.3738 12.5730 12.5730 k = 0.3952 0.2281 0.5465 ( 1754 PWs) bands (ev): -4.6525 -4.6525 -2.9687 -2.9687 -2.8081 -2.8081 -2.3030 -2.3030 -2.2216 -2.2216 -2.0546 -2.0546 1.8922 1.8922 2.8883 2.8883 4.4935 4.4935 6.4776 6.4776 10.7229 10.7229 11.4661 11.4661 12.6296 12.6296 k = 0.3911 0.2258 0.5597 ( 1752 PWs) bands (ev): -4.6559 -4.6559 -2.9679 -2.9679 -2.8026 -2.8026 -2.3017 -2.3017 -2.2204 -2.2204 -2.0423 -2.0423 1.9534 1.9534 2.8083 2.8083 4.4562 4.4562 6.4056 6.4056 10.7630 10.7630 11.5545 11.5545 12.6942 12.6942 k = 0.3871 0.2235 0.5729 ( 1750 PWs) bands (ev): -4.6594 -4.6594 -2.9671 -2.9671 -2.7976 -2.7976 -2.3006 -2.3006 -2.2192 -2.2192 -2.0309 -2.0309 2.0140 2.0140 2.7362 2.7362 4.4208 4.4208 6.3363 6.3363 10.7894 10.7894 11.6390 11.6390 12.7664 12.7664 k = 0.3831 0.2212 0.5860 ( 1743 PWs) bands (ev): -4.6630 -4.6630 -2.9664 -2.9664 -2.7932 -2.7932 -2.2994 -2.2994 -2.2181 -2.2181 -2.0206 -2.0206 2.0719 2.0719 2.6741 2.6741 4.3873 4.3873 6.2696 6.2696 10.8032 10.8032 11.7196 11.7196 12.8440 12.8440 k = 0.3790 0.2188 0.5992 ( 1745 PWs) bands (ev): -4.6666 -4.6666 -2.9656 -2.9656 -2.7893 -2.7893 -2.2983 -2.2983 -2.2170 -2.2170 -2.0115 -2.0115 2.1239 2.1239 2.6256 2.6256 4.3558 4.3558 6.2056 6.2056 10.8057 10.8057 11.7961 11.7961 12.9180 12.9180 k = 0.3750 0.2165 0.6124 ( 1752 PWs) bands (ev): -4.6703 -4.6703 -2.9649 -2.9649 -2.7861 -2.7861 -2.2972 -2.2972 -2.2161 -2.2161 -2.0037 -2.0037 2.1645 2.1645 2.5962 2.5962 4.3264 4.3264 6.1443 6.1443 10.7987 10.7987 11.8686 11.8686 12.9501 12.9501 k = 0.6250-0.0722 0.4082 ( 1752 PWs) bands (ev): -4.6703 -4.6703 -2.9649 -2.9649 -2.7861 -2.7861 -2.2972 -2.2972 -2.2161 -2.2161 -2.0037 -2.0037 2.1645 2.1645 2.5962 2.5962 4.3264 4.3264 6.1443 6.1443 10.7987 10.7987 11.8686 11.8686 12.9501 12.9501 k = 0.6181-0.0842 0.4082 ( 1744 PWs) bands (ev): -4.6769 -4.6769 -2.9638 -2.9638 -2.7811 -2.7811 -2.2954 -2.2954 -2.2144 -2.2144 -1.9919 -1.9919 2.2194 2.2194 2.5706 2.5706 4.2785 4.2785 6.0405 6.0405 10.7713 10.7713 11.9904 11.9904 12.9535 12.9535 k = 0.6111-0.0962 0.4082 ( 1748 PWs) bands (ev): -4.6837 -4.6837 -2.9626 -2.9626 -2.7765 -2.7765 -2.2937 -2.2937 -2.2128 -2.2128 -1.9806 -1.9806 2.2673 2.2673 2.5582 2.5582 4.2327 4.2327 5.9357 5.9357 10.7295 10.7295 12.1126 12.1126 12.9788 12.9788 k = 0.6042-0.1083 0.4082 ( 1748 PWs) bands (ev): -4.6906 -4.6906 -2.9615 -2.9615 -2.7721 -2.7721 -2.2920 -2.2920 -2.2111 -2.2111 -1.9697 -1.9697 2.2996 2.2996 2.5677 2.5677 4.1891 4.1891 5.8298 5.8298 10.6762 10.6762 12.2348 12.2348 13.0229 13.0229 k = 0.5972-0.1203 0.4082 ( 1748 PWs) bands (ev): -4.6976 -4.6976 -2.9605 -2.9605 -2.7681 -2.7681 -2.2904 -2.2904 -2.2094 -2.2094 -1.9594 -1.9594 2.3104 2.3104 2.6045 2.6045 4.1480 4.1480 5.7228 5.7228 10.6148 10.6148 12.3563 12.3563 13.0825 13.0825 k = 0.5903-0.1323 0.4082 ( 1748 PWs) bands (ev): -4.7044 -4.7044 -2.9595 -2.9595 -2.7643 -2.7643 -2.2889 -2.2889 -2.2078 -2.2078 -1.9497 -1.9497 2.3043 2.3043 2.6640 2.6640 4.1096 4.1096 5.6146 5.6146 10.5486 10.5486 12.4763 12.4763 13.1542 13.1542 k = 0.5833-0.1443 0.4082 ( 1744 PWs) bands (ev): -4.7111 -4.7111 -2.9585 -2.9585 -2.7609 -2.7609 -2.2875 -2.2875 -2.2062 -2.2062 -1.9406 -1.9406 2.2892 2.2892 2.7380 2.7380 4.0739 4.0739 5.5053 5.5053 10.4801 10.4801 12.5940 12.5940 13.2350 13.2350 k = 0.5764-0.1564 0.4082 ( 1744 PWs) bands (ev): -4.7176 -4.7176 -2.9577 -2.9577 -2.7577 -2.7577 -2.2862 -2.2862 -2.2047 -2.2047 -1.9322 -1.9322 2.2705 2.2705 2.8209 2.8209 4.0412 4.0412 5.3949 5.3949 10.4118 10.4118 12.7084 12.7084 13.3223 13.3223 k = 0.5694-0.1684 0.4082 ( 1738 PWs) bands (ev): -4.7237 -4.7237 -2.9569 -2.9569 -2.7549 -2.7549 -2.2850 -2.2850 -2.2032 -2.2032 -1.9245 -1.9245 2.2507 2.2507 2.9094 2.9094 4.0117 4.0117 5.2834 5.2834 10.3454 10.3454 12.8186 12.8186 13.4136 13.4136 k = 0.5625-0.1804 0.4082 ( 1752 PWs) bands (ev): -4.7295 -4.7295 -2.9561 -2.9561 -2.7523 -2.7523 -2.2839 -2.2839 -2.2018 -2.2018 -1.9175 -1.9175 2.2315 2.2315 3.0017 3.0017 3.9859 3.9859 5.1711 5.1711 10.2823 10.2823 12.9233 12.9233 13.5069 13.5069 k = 0.5556-0.1925 0.4082 ( 1748 PWs) bands (ev): -4.7348 -4.7348 -2.9555 -2.9555 -2.7500 -2.7500 -2.2829 -2.2829 -2.2005 -2.2005 -1.9112 -1.9112 2.2134 2.2134 3.0963 3.0963 3.9641 3.9641 5.0582 5.0582 10.2237 10.2237 13.0214 13.0214 13.6000 13.6000 k = 0.5486-0.2045 0.4082 ( 1744 PWs) bands (ev): -4.7396 -4.7396 -2.9549 -2.9549 -2.7479 -2.7479 -2.2820 -2.2820 -2.1993 -2.1993 -1.9056 -1.9056 2.1969 2.1969 3.1918 3.1918 3.9470 3.9470 4.9449 4.9449 10.1705 10.1705 13.1116 13.1116 13.6909 13.6909 k = 0.5417-0.2165 0.4082 ( 1744 PWs) bands (ev): -4.7439 -4.7439 -2.9544 -2.9544 -2.7462 -2.7462 -2.2812 -2.2812 -2.1982 -2.1982 -1.9007 -1.9007 2.1823 2.1823 3.2864 3.2864 3.9358 3.9358 4.8316 4.8316 10.1233 10.1233 13.1929 13.1929 13.7772 13.7772 k = 0.5347-0.2285 0.4082 ( 1744 PWs) bands (ev): -4.7476 -4.7476 -2.9540 -2.9540 -2.7447 -2.7447 -2.2806 -2.2806 -2.1973 -2.1973 -1.8966 -1.8966 2.1697 2.1697 3.3775 3.3775 3.9322 3.9322 4.7190 4.7190 10.0827 10.0827 13.2640 13.2640 13.8566 13.8566 k = 0.5278-0.2406 0.4082 ( 1748 PWs) bands (ev): -4.7507 -4.7507 -2.9536 -2.9536 -2.7435 -2.7435 -2.2800 -2.2800 -2.1965 -2.1965 -1.8932 -1.8932 2.1593 2.1593 3.4612 3.4612 3.9392 3.9392 4.6080 4.6080 10.0490 10.0490 13.3238 13.3238 13.9266 13.9266 k = 0.5208-0.2526 0.4082 ( 1748 PWs) bands (ev): -4.7531 -4.7531 -2.9533 -2.9533 -2.7426 -2.7426 -2.2796 -2.2796 -2.1959 -2.1959 -1.8906 -1.8906 2.1512 2.1512 3.5319 3.5319 3.9606 3.9606 4.5001 4.5001 10.0225 10.0225 13.3714 13.3714 13.9846 13.9846 k = 0.5139-0.2646 0.4082 ( 1748 PWs) bands (ev): -4.7548 -4.7548 -2.9531 -2.9531 -2.7419 -2.7419 -2.2793 -2.2793 -2.1955 -2.1955 -1.8887 -1.8887 2.1453 2.1453 3.5839 3.5839 3.9990 3.9990 4.3985 4.3985 10.0035 10.0035 13.4060 13.4060 14.0280 14.0280 k = 0.5069-0.2766 0.4082 ( 1752 PWs) bands (ev): -4.7559 -4.7559 -2.9530 -2.9530 -2.7415 -2.7415 -2.2791 -2.2791 -2.1952 -2.1952 -1.8876 -1.8876 2.1418 2.1418 3.6145 3.6145 4.0486 4.0486 4.3115 4.3115 9.9920 9.9920 13.4270 13.4270 14.0550 14.0550 k = 0.5000-0.2887 0.4082 ( 1756 PWs) bands (ev): -4.7562 -4.7562 -2.9530 -2.9530 -2.7414 -2.7414 -2.2791 -2.2791 -2.1951 -2.1951 -1.8872 -1.8872 2.1406 2.1406 3.6243 3.6243 4.0783 4.0783 4.2697 4.2697 9.9881 9.9881 13.4341 13.4341 14.0642 14.0642 Writing output data file CdTe.save init_run : 0.35s CPU 2.91s WALL ( 1 calls) electrons : 41.66s CPU 43.11s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.08s WALL ( 1 calls) potinit : 0.03s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 41.66s CPU 43.10s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.01s WALL ( 1 calls) newd : 0.07s CPU 0.12s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.03s WALL ( 331 calls) cegterg : 38.50s CPU 39.23s WALL ( 367 calls) Called by sum_band: Called by *egterg: h_psi : 19.01s CPU 19.55s WALL ( 6513 calls) s_psi : 0.86s CPU 0.88s WALL ( 6513 calls) g_psi : 0.05s CPU 0.05s WALL ( 5815 calls) cdiaghg : 17.58s CPU 17.96s WALL ( 6146 calls) cegterg:over : 1.10s CPU 1.15s WALL ( 5815 calls) cegterg:upda : 0.88s CPU 0.86s WALL ( 5815 calls) cegterg:last : 0.47s CPU 0.43s WALL ( 1061 calls) cdiaghg:chol : 0.84s CPU 0.91s WALL ( 6146 calls) cdiaghg:inve : 0.28s CPU 0.31s WALL ( 6146 calls) cdiaghg:para : 1.02s CPU 1.16s WALL ( 12292 calls) Called by h_psi: h_psi:vloc : 17.09s CPU 17.57s WALL ( 6513 calls) h_psi:vnl : 1.90s CPU 1.96s WALL ( 6513 calls) add_vuspsi : 1.09s CPU 1.13s WALL ( 6513 calls) General routines calbec : 0.80s CPU 0.81s WALL ( 6513 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 14.72s CPU 15.23s WALL ( 363780 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.07s CPU 0.15s WALL ( 662 calls) Parallel routines fft_scatter : 7.39s CPU 7.68s WALL ( 363803 calls) PWSCF : 0m48.76s CPU 1m15.39s WALL This run was terminated on: 16:55:24 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=