Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:14:19 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: ./Ca.save/ file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 29 19 5 629 338 55 Max 32 20 6 630 351 59 Sum 1057 703 211 22659 12387 2085 bravais-lattice index = 14 lattice parameter (alat) = 7.4843 a.u. unit-cell volume = 296.4376 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 274.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.484269 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 Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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 Ca 10.00 40.07800 Ca( 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= 375 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026667 k( 2) = ( 0.0087719 -0.0050645 0.0071623), wk = 0.0026667 k( 3) = ( 0.0175439 -0.0101290 0.0143245), wk = 0.0026667 k( 4) = ( 0.0263158 -0.0151934 0.0214868), wk = 0.0026667 k( 5) = ( 0.0350877 -0.0202579 0.0286490), wk = 0.0026667 k( 6) = ( 0.0438597 -0.0253224 0.0358113), wk = 0.0026667 k( 7) = ( 0.0526316 -0.0303869 0.0429735), wk = 0.0026667 k( 8) = ( 0.0614035 -0.0354513 0.0501358), wk = 0.0026667 k( 9) = ( 0.0701754 -0.0405158 0.0572980), wk = 0.0026667 k( 10) = ( 0.0789474 -0.0455803 0.0644603), wk = 0.0026667 k( 11) = ( 0.0877193 -0.0506448 0.0716225), wk = 0.0026667 k( 12) = ( 0.0964912 -0.0557092 0.0787848), wk = 0.0026667 k( 13) = ( 0.1052632 -0.0607737 0.0859470), wk = 0.0026667 k( 14) = ( 0.1140351 -0.0658382 0.0931093), wk = 0.0026667 k( 15) = ( 0.1228070 -0.0709027 0.1002715), wk = 0.0026667 k( 16) = ( 0.1315790 -0.0759671 0.1074338), wk = 0.0026667 k( 17) = ( 0.1403509 -0.0810316 0.1145960), wk = 0.0026667 k( 18) = ( 0.1491228 -0.0860961 0.1217583), wk = 0.0026667 k( 19) = ( 0.1578947 -0.0911606 0.1289205), wk = 0.0026667 k( 20) = ( 0.1666667 -0.0962250 0.1360828), wk = 0.0026667 k( 21) = ( 0.1754386 -0.1012895 0.1432450), wk = 0.0026667 k( 22) = ( 0.1842105 -0.1063540 0.1504073), wk = 0.0026667 k( 23) = ( 0.1929825 -0.1114185 0.1575695), wk = 0.0026667 k( 24) = ( 0.2017544 -0.1164830 0.1647318), wk = 0.0026667 k( 25) = ( 0.2105263 -0.1215474 0.1718940), wk = 0.0026667 k( 26) = ( 0.2192983 -0.1266119 0.1790563), wk = 0.0026667 k( 27) = ( 0.2280702 -0.1316764 0.1862185), wk = 0.0026667 k( 28) = ( 0.2368421 -0.1367409 0.1933808), wk = 0.0026667 k( 29) = ( 0.2456140 -0.1418053 0.2005430), wk = 0.0026667 k( 30) = ( 0.2543860 -0.1468698 0.2077053), wk = 0.0026667 k( 31) = ( 0.2631579 -0.1519343 0.2148675), wk = 0.0026667 k( 32) = ( 0.2719298 -0.1569988 0.2220298), wk = 0.0026667 k( 33) = ( 0.2807018 -0.1620632 0.2291920), wk = 0.0026667 k( 34) = ( 0.2894737 -0.1671277 0.2363543), wk = 0.0026667 k( 35) = ( 0.2982456 -0.1721922 0.2435165), wk = 0.0026667 k( 36) = ( 0.3070175 -0.1772567 0.2506788), wk = 0.0026667 k( 37) = ( 0.3157895 -0.1823211 0.2578410), wk = 0.0026667 k( 38) = ( 0.3245614 -0.1873856 0.2650033), wk = 0.0026667 k( 39) = ( 0.3333333 -0.1924501 0.2721655), wk = 0.0026667 k( 40) = ( 0.3421053 -0.1975146 0.2793278), wk = 0.0026667 k( 41) = ( 0.3508772 -0.2025790 0.2864900), wk = 0.0026667 k( 42) = ( 0.3596491 -0.2076435 0.2936523), wk = 0.0026667 k( 43) = ( 0.3684211 -0.2127080 0.3008145), wk = 0.0026667 k( 44) = ( 0.3771930 -0.2177725 0.3079768), wk = 0.0026667 k( 45) = ( 0.3859649 -0.2228369 0.3151390), wk = 0.0026667 k( 46) = ( 0.3947368 -0.2279014 0.3223013), wk = 0.0026667 k( 47) = ( 0.4035088 -0.2329659 0.3294635), wk = 0.0026667 k( 48) = ( 0.4122807 -0.2380304 0.3366258), wk = 0.0026667 k( 49) = ( 0.4210526 -0.2430948 0.3437880), wk = 0.0026667 k( 50) = ( 0.4298246 -0.2481593 0.3509503), wk = 0.0026667 k( 51) = ( 0.4385965 -0.2532238 0.3581125), wk = 0.0026667 k( 52) = ( 0.4473684 -0.2582883 0.3652748), wk = 0.0026667 k( 53) = ( 0.4561404 -0.2633528 0.3724370), wk = 0.0026667 k( 54) = ( 0.4649123 -0.2684172 0.3795993), wk = 0.0026667 k( 55) = ( 0.4736842 -0.2734817 0.3867615), wk = 0.0026667 k( 56) = ( 0.4824561 -0.2785462 0.3939238), wk = 0.0026667 k( 57) = ( 0.4912281 -0.2836107 0.4010860), wk = 0.0026667 k( 58) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0026667 k( 59) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0026667 k( 60) = ( 0.5000000 -0.2787208 0.4152871), wk = 0.0026667 k( 61) = ( 0.5000000 -0.2687665 0.4223258), wk = 0.0026667 k( 62) = ( 0.5000000 -0.2588122 0.4293646), wk = 0.0026667 k( 63) = ( 0.5000000 -0.2488579 0.4364033), wk = 0.0026667 k( 64) = ( 0.5000000 -0.2389036 0.4434421), wk = 0.0026667 k( 65) = ( 0.5000000 -0.2289492 0.4504809), wk = 0.0026667 k( 66) = ( 0.5000000 -0.2189949 0.4575196), wk = 0.0026667 k( 67) = ( 0.5000000 -0.2090406 0.4645584), wk = 0.0026667 k( 68) = ( 0.5000000 -0.1990863 0.4715972), wk = 0.0026667 k( 69) = ( 0.5000000 -0.1891320 0.4786359), wk = 0.0026667 k( 70) = ( 0.5000000 -0.1791777 0.4856747), wk = 0.0026667 k( 71) = ( 0.5000000 -0.1692233 0.4927135), wk = 0.0026667 k( 72) = ( 0.5000000 -0.1592690 0.4997522), wk = 0.0026667 k( 73) = ( 0.5000000 -0.1493147 0.5067910), wk = 0.0026667 k( 74) = ( 0.5000000 -0.1393604 0.5138297), wk = 0.0026667 k( 75) = ( 0.5000000 -0.1294061 0.5208685), wk = 0.0026667 k( 76) = ( 0.5000000 -0.1194518 0.5279073), wk = 0.0026667 k( 77) = ( 0.5000000 -0.1094975 0.5349460), wk = 0.0026667 k( 78) = ( 0.5000000 -0.0995432 0.5419848), wk = 0.0026667 k( 79) = ( 0.5000000 -0.0895888 0.5490236), wk = 0.0026667 k( 80) = ( 0.5000000 -0.0796345 0.5560623), wk = 0.0026667 k( 81) = ( 0.5000000 -0.0696802 0.5631011), wk = 0.0026667 k( 82) = ( 0.5000000 -0.0597259 0.5701399), wk = 0.0026667 k( 83) = ( 0.5000000 -0.0497716 0.5771786), wk = 0.0026667 k( 84) = ( 0.5000000 -0.0398173 0.5842174), wk = 0.0026667 k( 85) = ( 0.5000000 -0.0298629 0.5912561), wk = 0.0026667 k( 86) = ( 0.5000000 -0.0199086 0.5982949), wk = 0.0026667 k( 87) = ( 0.5000000 -0.0099543 0.6053337), wk = 0.0026667 k( 88) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0026667 k( 89) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0026667 k( 90) = ( 0.4937500 0.0108253 0.6123724), wk = 0.0026667 k( 91) = ( 0.4875000 0.0216506 0.6123724), wk = 0.0026667 k( 92) = ( 0.4812500 0.0324760 0.6123724), wk = 0.0026667 k( 93) = ( 0.4750000 0.0433013 0.6123724), wk = 0.0026667 k( 94) = ( 0.4687500 0.0541266 0.6123724), wk = 0.0026667 k( 95) = ( 0.4625000 0.0649519 0.6123724), wk = 0.0026667 k( 96) = ( 0.4562500 0.0757772 0.6123724), wk = 0.0026667 k( 97) = ( 0.4500000 0.0866025 0.6123724), wk = 0.0026667 k( 98) = ( 0.4437500 0.0974279 0.6123724), wk = 0.0026667 k( 99) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0026667 k( 100) = ( 0.4312500 0.1190785 0.6123724), wk = 0.0026667 k( 101) = ( 0.4250000 0.1299038 0.6123724), wk = 0.0026667 k( 102) = ( 0.4187500 0.1407291 0.6123724), wk = 0.0026667 k( 103) = ( 0.4125000 0.1515544 0.6123724), wk = 0.0026667 k( 104) = ( 0.4062500 0.1623798 0.6123724), wk = 0.0026667 k( 105) = ( 0.4000000 0.1732051 0.6123724), wk = 0.0026667 k( 106) = ( 0.3937500 0.1840304 0.6123724), wk = 0.0026667 k( 107) = ( 0.3875000 0.1948557 0.6123724), wk = 0.0026667 k( 108) = ( 0.3812500 0.2056810 0.6123724), wk = 0.0026667 k( 109) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0026667 k( 110) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0026667 k( 111) = ( 0.3687500 0.2128979 0.6021662), wk = 0.0026667 k( 112) = ( 0.3625000 0.2092895 0.5919600), wk = 0.0026667 k( 113) = ( 0.3562500 0.2056810 0.5817538), wk = 0.0026667 k( 114) = ( 0.3500000 0.2020726 0.5715476), wk = 0.0026667 k( 115) = ( 0.3437500 0.1984642 0.5613414), wk = 0.0026667 k( 116) = ( 0.3375000 0.1948557 0.5511352), wk = 0.0026667 k( 117) = ( 0.3312500 0.1912473 0.5409290), wk = 0.0026667 k( 118) = ( 0.3250000 0.1876388 0.5307228), wk = 0.0026667 k( 119) = ( 0.3187500 0.1840304 0.5205166), wk = 0.0026667 k( 120) = ( 0.3125000 0.1804220 0.5103104), wk = 0.0026667 k( 121) = ( 0.3062500 0.1768135 0.5001042), wk = 0.0026667 k( 122) = ( 0.3000000 0.1732051 0.4898979), wk = 0.0026667 k( 123) = ( 0.2937500 0.1695966 0.4796917), wk = 0.0026667 k( 124) = ( 0.2875000 0.1659882 0.4694855), wk = 0.0026667 k( 125) = ( 0.2812500 0.1623798 0.4592793), wk = 0.0026667 k( 126) = ( 0.2750000 0.1587713 0.4490731), wk = 0.0026667 k( 127) = ( 0.2687500 0.1551629 0.4388669), wk = 0.0026667 k( 128) = ( 0.2625000 0.1515544 0.4286607), wk = 0.0026667 k( 129) = ( 0.2562500 0.1479460 0.4184545), wk = 0.0026667 k( 130) = ( 0.2500000 0.1443376 0.4082483), wk = 0.0026667 k( 131) = ( 0.2437500 0.1407291 0.3980421), wk = 0.0026667 k( 132) = ( 0.2375000 0.1371207 0.3878359), wk = 0.0026667 k( 133) = ( 0.2312500 0.1335122 0.3776297), wk = 0.0026667 k( 134) = ( 0.2250000 0.1299038 0.3674235), wk = 0.0026667 k( 135) = ( 0.2187500 0.1262954 0.3572173), wk = 0.0026667 k( 136) = ( 0.2125000 0.1226869 0.3470110), wk = 0.0026667 k( 137) = ( 0.2062500 0.1190785 0.3368048), wk = 0.0026667 k( 138) = ( 0.2000000 0.1154701 0.3265986), wk = 0.0026667 k( 139) = ( 0.1937500 0.1118616 0.3163924), wk = 0.0026667 k( 140) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0026667 k( 141) = ( 0.1812500 0.1046447 0.2959800), wk = 0.0026667 k( 142) = ( 0.1750000 0.1010363 0.2857738), wk = 0.0026667 k( 143) = ( 0.1687500 0.0974279 0.2755676), wk = 0.0026667 k( 144) = ( 0.1625000 0.0938194 0.2653614), wk = 0.0026667 k( 145) = ( 0.1562500 0.0902110 0.2551552), wk = 0.0026667 k( 146) = ( 0.1500000 0.0866025 0.2449490), wk = 0.0026667 k( 147) = ( 0.1437500 0.0829941 0.2347428), wk = 0.0026667 k( 148) = ( 0.1375000 0.0793857 0.2245366), wk = 0.0026667 k( 149) = ( 0.1312500 0.0757772 0.2143304), wk = 0.0026667 k( 150) = ( 0.1250000 0.0721688 0.2041241), wk = 0.0026667 k( 151) = ( 0.1187500 0.0685603 0.1939179), wk = 0.0026667 k( 152) = ( 0.1125000 0.0649519 0.1837117), wk = 0.0026667 k( 153) = ( 0.1062500 0.0613435 0.1735055), wk = 0.0026667 k( 154) = ( 0.1000000 0.0577350 0.1632993), wk = 0.0026667 k( 155) = ( 0.0937500 0.0541266 0.1530931), wk = 0.0026667 k( 156) = ( 0.0875000 0.0505181 0.1428869), wk = 0.0026667 k( 157) = ( 0.0812500 0.0469097 0.1326807), wk = 0.0026667 k( 158) = ( 0.0750000 0.0433013 0.1224745), wk = 0.0026667 k( 159) = ( 0.0687500 0.0396928 0.1122683), wk = 0.0026667 k( 160) = ( 0.0625000 0.0360844 0.1020621), wk = 0.0026667 k( 161) = ( 0.0562500 0.0324760 0.0918559), wk = 0.0026667 k( 162) = ( 0.0500000 0.0288675 0.0816497), wk = 0.0026667 k( 163) = ( 0.0437500 0.0252591 0.0714435), wk = 0.0026667 k( 164) = ( 0.0375000 0.0216506 0.0612372), wk = 0.0026667 k( 165) = ( 0.0312500 0.0180422 0.0510310), wk = 0.0026667 k( 166) = ( 0.0250000 0.0144338 0.0408248), wk = 0.0026667 k( 167) = ( 0.0187500 0.0108253 0.0306186), wk = 0.0026667 k( 168) = ( 0.0125000 0.0072169 0.0204124), wk = 0.0026667 k( 169) = ( 0.0062500 0.0036084 0.0102062), wk = 0.0026667 k( 170) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026667 k( 171) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026667 k( 172) = ( 0.0102041 0.0058913 0.0041658), wk = 0.0026667 k( 173) = ( 0.0204082 0.0117827 0.0083316), wk = 0.0026667 k( 174) = ( 0.0306122 0.0176740 0.0124974), wk = 0.0026667 k( 175) = ( 0.0408163 0.0235653 0.0166632), wk = 0.0026667 k( 176) = ( 0.0510204 0.0294566 0.0208290), wk = 0.0026667 k( 177) = ( 0.0612245 0.0353480 0.0249948), wk = 0.0026667 k( 178) = ( 0.0714286 0.0412393 0.0291606), wk = 0.0026667 k( 179) = ( 0.0816327 0.0471306 0.0333264), wk = 0.0026667 k( 180) = ( 0.0918367 0.0530220 0.0374922), wk = 0.0026667 k( 181) = ( 0.1020408 0.0589133 0.0416580), wk = 0.0026667 k( 182) = ( 0.1122449 0.0648046 0.0458238), wk = 0.0026667 k( 183) = ( 0.1224490 0.0706960 0.0499896), wk = 0.0026667 k( 184) = ( 0.1326531 0.0765873 0.0541554), wk = 0.0026667 k( 185) = ( 0.1428571 0.0824786 0.0583212), wk = 0.0026667 k( 186) = ( 0.1530612 0.0883699 0.0624870), wk = 0.0026667 k( 187) = ( 0.1632653 0.0942613 0.0666528), wk = 0.0026667 k( 188) = ( 0.1734694 0.1001526 0.0708186), wk = 0.0026667 k( 189) = ( 0.1836735 0.1060439 0.0749844), wk = 0.0026667 k( 190) = ( 0.1938776 0.1119353 0.0791502), wk = 0.0026667 k( 191) = ( 0.2040816 0.1178266 0.0833160), wk = 0.0026667 k( 192) = ( 0.2142857 0.1237179 0.0874818), wk = 0.0026667 k( 193) = ( 0.2244898 0.1296092 0.0916476), wk = 0.0026667 k( 194) = ( 0.2346939 0.1355006 0.0958134), wk = 0.0026667 k( 195) = ( 0.2448980 0.1413919 0.0999792), wk = 0.0026667 k( 196) = ( 0.2551020 0.1472832 0.1041450), wk = 0.0026667 k( 197) = ( 0.2653061 0.1531746 0.1083108), wk = 0.0026667 k( 198) = ( 0.2755102 0.1590659 0.1124766), wk = 0.0026667 k( 199) = ( 0.2857143 0.1649572 0.1166424), wk = 0.0026667 k( 200) = ( 0.2959184 0.1708486 0.1208082), wk = 0.0026667 k( 201) = ( 0.3061224 0.1767399 0.1249740), wk = 0.0026667 k( 202) = ( 0.3163265 0.1826312 0.1291398), wk = 0.0026667 k( 203) = ( 0.3265306 0.1885225 0.1333056), wk = 0.0026667 k( 204) = ( 0.3367347 0.1944139 0.1374714), wk = 0.0026667 k( 205) = ( 0.3469388 0.2003052 0.1416372), wk = 0.0026667 k( 206) = ( 0.3571429 0.2061965 0.1458030), wk = 0.0026667 k( 207) = ( 0.3673469 0.2120879 0.1499688), wk = 0.0026667 k( 208) = ( 0.3775510 0.2179792 0.1541346), wk = 0.0026667 k( 209) = ( 0.3877551 0.2238705 0.1583004), wk = 0.0026667 k( 210) = ( 0.3979592 0.2297618 0.1624662), wk = 0.0026667 k( 211) = ( 0.4081633 0.2356532 0.1666320), wk = 0.0026667 k( 212) = ( 0.4183674 0.2415445 0.1707978), wk = 0.0026667 k( 213) = ( 0.4285714 0.2474358 0.1749636), wk = 0.0026667 k( 214) = ( 0.4387755 0.2533272 0.1791294), wk = 0.0026667 k( 215) = ( 0.4489796 0.2592185 0.1832952), wk = 0.0026667 k( 216) = ( 0.4591837 0.2651098 0.1874609), wk = 0.0026667 k( 217) = ( 0.4693878 0.2710011 0.1916268), wk = 0.0026667 k( 218) = ( 0.4795918 0.2768925 0.1957925), wk = 0.0026667 k( 219) = ( 0.4897959 0.2827838 0.1999583), wk = 0.0026667 k( 220) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0026667 k( 221) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0026667 k( 222) = ( 0.5035714 0.2783653 0.2099563), wk = 0.0026667 k( 223) = ( 0.5071429 0.2680555 0.2157884), wk = 0.0026667 k( 224) = ( 0.5107143 0.2577457 0.2216205), wk = 0.0026667 k( 225) = ( 0.5142857 0.2474358 0.2274526), wk = 0.0026667 k( 226) = ( 0.5178571 0.2371260 0.2332847), wk = 0.0026667 k( 227) = ( 0.5214286 0.2268162 0.2391169), wk = 0.0026667 k( 228) = ( 0.5250000 0.2165064 0.2449490), wk = 0.0026667 k( 229) = ( 0.5285714 0.2061965 0.2507811), wk = 0.0026667 k( 230) = ( 0.5321429 0.1958867 0.2566132), wk = 0.0026667 k( 231) = ( 0.5357143 0.1855769 0.2624453), wk = 0.0026667 k( 232) = ( 0.5392857 0.1752670 0.2682774), wk = 0.0026667 k( 233) = ( 0.5428571 0.1649572 0.2741096), wk = 0.0026667 k( 234) = ( 0.5464286 0.1546474 0.2799417), wk = 0.0026667 k( 235) = ( 0.5500000 0.1443376 0.2857738), wk = 0.0026667 k( 236) = ( 0.5535714 0.1340277 0.2916059), wk = 0.0026667 k( 237) = ( 0.5571429 0.1237179 0.2974380), wk = 0.0026667 k( 238) = ( 0.5607143 0.1134081 0.3032702), wk = 0.0026667 k( 239) = ( 0.5642857 0.1030983 0.3091023), wk = 0.0026667 k( 240) = ( 0.5678571 0.0927884 0.3149344), wk = 0.0026667 k( 241) = ( 0.5714286 0.0824786 0.3207665), wk = 0.0026667 k( 242) = ( 0.5750000 0.0721688 0.3265986), wk = 0.0026667 k( 243) = ( 0.5785714 0.0618590 0.3324308), wk = 0.0026667 k( 244) = ( 0.5821429 0.0515491 0.3382629), wk = 0.0026667 k( 245) = ( 0.5857143 0.0412393 0.3440950), wk = 0.0026667 k( 246) = ( 0.5892857 0.0309295 0.3499271), wk = 0.0026667 k( 247) = ( 0.5928571 0.0206196 0.3557592), wk = 0.0026667 k( 248) = ( 0.5964286 0.0103098 0.3615913), wk = 0.0026667 k( 249) = ( 0.6000000 -0.0000000 0.3674235), wk = 0.0026667 k( 250) = ( 0.6035714 -0.0103098 0.3732556), wk = 0.0026667 k( 251) = ( 0.6071429 -0.0206196 0.3790877), wk = 0.0026667 k( 252) = ( 0.6107143 -0.0309295 0.3849198), wk = 0.0026667 k( 253) = ( 0.6142857 -0.0412393 0.3907519), wk = 0.0026667 k( 254) = ( 0.6178571 -0.0515491 0.3965841), wk = 0.0026667 k( 255) = ( 0.6214286 -0.0618590 0.4024162), wk = 0.0026667 k( 256) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0026667 k( 257) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0026667 k( 258) = ( 0.6187500 -0.0685603 0.4184545), wk = 0.0026667 k( 259) = ( 0.6125000 -0.0649519 0.4286607), wk = 0.0026667 k( 260) = ( 0.6062500 -0.0613435 0.4388669), wk = 0.0026667 k( 261) = ( 0.6000000 -0.0577350 0.4490731), wk = 0.0026667 k( 262) = ( 0.5937500 -0.0541266 0.4592793), wk = 0.0026667 k( 263) = ( 0.5875000 -0.0505181 0.4694855), wk = 0.0026667 k( 264) = ( 0.5812500 -0.0469097 0.4796917), wk = 0.0026667 k( 265) = ( 0.5750000 -0.0433013 0.4898979), wk = 0.0026667 k( 266) = ( 0.5687500 -0.0396928 0.5001042), wk = 0.0026667 k( 267) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0026667 k( 268) = ( 0.5562500 -0.0324760 0.5205166), wk = 0.0026667 k( 269) = ( 0.5500000 -0.0288675 0.5307228), wk = 0.0026667 k( 270) = ( 0.5437500 -0.0252591 0.5409290), wk = 0.0026667 k( 271) = ( 0.5375000 -0.0216506 0.5511352), wk = 0.0026667 k( 272) = ( 0.5312500 -0.0180422 0.5613414), wk = 0.0026667 k( 273) = ( 0.5250000 -0.0144338 0.5715476), wk = 0.0026667 k( 274) = ( 0.5187500 -0.0108253 0.5817538), wk = 0.0026667 k( 275) = ( 0.5125000 -0.0072169 0.5919600), wk = 0.0026667 k( 276) = ( 0.5062500 -0.0036084 0.6021662), wk = 0.0026667 k( 277) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0026667 k( 278) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0026667 k( 279) = ( 0.5000000 0.0072169 0.6021662), wk = 0.0026667 k( 280) = ( 0.5000000 0.0144338 0.5919600), wk = 0.0026667 k( 281) = ( 0.5000000 0.0216506 0.5817538), wk = 0.0026667 k( 282) = ( 0.5000000 0.0288675 0.5715476), wk = 0.0026667 k( 283) = ( 0.5000000 0.0360844 0.5613414), wk = 0.0026667 k( 284) = ( 0.5000000 0.0433013 0.5511352), wk = 0.0026667 k( 285) = ( 0.5000000 0.0505181 0.5409290), wk = 0.0026667 k( 286) = ( 0.5000000 0.0577350 0.5307228), wk = 0.0026667 k( 287) = ( 0.5000000 0.0649519 0.5205166), wk = 0.0026667 k( 288) = ( 0.5000000 0.0721688 0.5103104), wk = 0.0026667 k( 289) = ( 0.5000000 0.0793857 0.5001042), wk = 0.0026667 k( 290) = ( 0.5000000 0.0866025 0.4898979), wk = 0.0026667 k( 291) = ( 0.5000000 0.0938194 0.4796917), wk = 0.0026667 k( 292) = ( 0.5000000 0.1010363 0.4694855), wk = 0.0026667 k( 293) = ( 0.5000000 0.1082532 0.4592793), wk = 0.0026667 k( 294) = ( 0.5000000 0.1154701 0.4490731), wk = 0.0026667 k( 295) = ( 0.5000000 0.1226869 0.4388669), wk = 0.0026667 k( 296) = ( 0.5000000 0.1299038 0.4286607), wk = 0.0026667 k( 297) = ( 0.5000000 0.1371207 0.4184545), wk = 0.0026667 k( 298) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0026667 k( 299) = ( 0.5000000 0.1515544 0.3980421), wk = 0.0026667 k( 300) = ( 0.5000000 0.1587713 0.3878359), wk = 0.0026667 k( 301) = ( 0.5000000 0.1659882 0.3776297), wk = 0.0026667 k( 302) = ( 0.5000000 0.1732051 0.3674235), wk = 0.0026667 k( 303) = ( 0.5000000 0.1804220 0.3572173), wk = 0.0026667 k( 304) = ( 0.5000000 0.1876388 0.3470110), wk = 0.0026667 k( 305) = ( 0.5000000 0.1948557 0.3368048), wk = 0.0026667 k( 306) = ( 0.5000000 0.2020726 0.3265986), wk = 0.0026667 k( 307) = ( 0.5000000 0.2092895 0.3163924), wk = 0.0026667 k( 308) = ( 0.5000000 0.2165064 0.3061862), wk = 0.0026667 k( 309) = ( 0.5000000 0.2237232 0.2959800), wk = 0.0026667 k( 310) = ( 0.5000000 0.2309401 0.2857738), wk = 0.0026667 k( 311) = ( 0.5000000 0.2381570 0.2755676), wk = 0.0026667 k( 312) = ( 0.5000000 0.2453739 0.2653614), wk = 0.0026667 k( 313) = ( 0.5000000 0.2525907 0.2551552), wk = 0.0026667 k( 314) = ( 0.5000000 0.2598076 0.2449490), wk = 0.0026667 k( 315) = ( 0.5000000 0.2670245 0.2347428), wk = 0.0026667 k( 316) = ( 0.5000000 0.2742414 0.2245366), wk = 0.0026667 k( 317) = ( 0.5000000 0.2814583 0.2143304), wk = 0.0026667 k( 318) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0026667 k( 319) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0026667 k( 320) = ( 0.4964286 0.2866132 0.2157884), wk = 0.0026667 k( 321) = ( 0.4928571 0.2845512 0.2274526), wk = 0.0026667 k( 322) = ( 0.4892857 0.2824892 0.2391169), wk = 0.0026667 k( 323) = ( 0.4857143 0.2804273 0.2507811), wk = 0.0026667 k( 324) = ( 0.4821429 0.2783653 0.2624453), wk = 0.0026667 k( 325) = ( 0.4785714 0.2763033 0.2741096), wk = 0.0026667 k( 326) = ( 0.4750000 0.2742414 0.2857738), wk = 0.0026667 k( 327) = ( 0.4714286 0.2721794 0.2974380), wk = 0.0026667 k( 328) = ( 0.4678571 0.2701174 0.3091023), wk = 0.0026667 k( 329) = ( 0.4642857 0.2680555 0.3207665), wk = 0.0026667 k( 330) = ( 0.4607143 0.2659935 0.3324307), wk = 0.0026667 k( 331) = ( 0.4571429 0.2639316 0.3440950), wk = 0.0026667 k( 332) = ( 0.4535714 0.2618696 0.3557592), wk = 0.0026667 k( 333) = ( 0.4500000 0.2598076 0.3674235), wk = 0.0026667 k( 334) = ( 0.4464286 0.2577457 0.3790877), wk = 0.0026667 k( 335) = ( 0.4428571 0.2556837 0.3907519), wk = 0.0026667 k( 336) = ( 0.4392857 0.2536217 0.4024162), wk = 0.0026667 k( 337) = ( 0.4357143 0.2515598 0.4140804), wk = 0.0026667 k( 338) = ( 0.4321429 0.2494978 0.4257446), wk = 0.0026667 k( 339) = ( 0.4285714 0.2474358 0.4374089), wk = 0.0026667 k( 340) = ( 0.4250000 0.2453739 0.4490731), wk = 0.0026667 k( 341) = ( 0.4214286 0.2433119 0.4607374), wk = 0.0026667 k( 342) = ( 0.4178571 0.2412499 0.4724016), wk = 0.0026667 k( 343) = ( 0.4142857 0.2391880 0.4840658), wk = 0.0026667 k( 344) = ( 0.4107143 0.2371260 0.4957301), wk = 0.0026667 k( 345) = ( 0.4071429 0.2350640 0.5073943), wk = 0.0026667 k( 346) = ( 0.4035714 0.2330021 0.5190585), wk = 0.0026667 k( 347) = ( 0.4000000 0.2309401 0.5307228), wk = 0.0026667 k( 348) = ( 0.3964286 0.2288781 0.5423870), wk = 0.0026667 k( 349) = ( 0.3928571 0.2268162 0.5540512), wk = 0.0026667 k( 350) = ( 0.3892857 0.2247542 0.5657155), wk = 0.0026667 k( 351) = ( 0.3857143 0.2226922 0.5773797), wk = 0.0026667 k( 352) = ( 0.3821429 0.2206303 0.5890440), wk = 0.0026667 k( 353) = ( 0.3785714 0.2185683 0.6007082), wk = 0.0026667 k( 354) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0026667 k( 355) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0026667 k( 356) = ( 0.6187500 -0.0829941 0.4082483), wk = 0.0026667 k( 357) = ( 0.6125000 -0.0938194 0.4082483), wk = 0.0026667 k( 358) = ( 0.6062500 -0.1046447 0.4082483), wk = 0.0026667 k( 359) = ( 0.6000000 -0.1154701 0.4082483), wk = 0.0026667 k( 360) = ( 0.5937500 -0.1262954 0.4082483), wk = 0.0026667 k( 361) = ( 0.5875000 -0.1371207 0.4082483), wk = 0.0026667 k( 362) = ( 0.5812500 -0.1479460 0.4082483), wk = 0.0026667 k( 363) = ( 0.5750000 -0.1587713 0.4082483), wk = 0.0026667 k( 364) = ( 0.5687500 -0.1695966 0.4082483), wk = 0.0026667 k( 365) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0026667 k( 366) = ( 0.5562500 -0.1912473 0.4082483), wk = 0.0026667 k( 367) = ( 0.5500000 -0.2020726 0.4082483), wk = 0.0026667 k( 368) = ( 0.5437500 -0.2128979 0.4082483), wk = 0.0026667 k( 369) = ( 0.5375000 -0.2237232 0.4082483), wk = 0.0026667 k( 370) = ( 0.5312500 -0.2345485 0.4082483), wk = 0.0026667 k( 371) = ( 0.5250000 -0.2453739 0.4082483), wk = 0.0026667 k( 372) = ( 0.5187500 -0.2561992 0.4082483), wk = 0.0026667 k( 373) = ( 0.5125000 -0.2670245 0.4082483), wk = 0.0026667 k( 374) = ( 0.5062500 -0.2778498 0.4082483), wk = 0.0026667 k( 375) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0026667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026667 k( 2) = ( 0.0087719 0.0000000 0.0087719), wk = 0.0026667 k( 3) = ( 0.0175439 0.0000000 0.0175439), wk = 0.0026667 k( 4) = ( 0.0263158 -0.0000000 0.0263158), wk = 0.0026667 k( 5) = ( 0.0350877 0.0000000 0.0350877), wk = 0.0026667 k( 6) = ( 0.0438597 -0.0000000 0.0438597), wk = 0.0026667 k( 7) = ( 0.0526316 -0.0000000 0.0526316), wk = 0.0026667 k( 8) = ( 0.0614035 -0.0000000 0.0614035), wk = 0.0026667 k( 9) = ( 0.0701754 0.0000000 0.0701754), wk = 0.0026667 k( 10) = ( 0.0789474 -0.0000000 0.0789474), wk = 0.0026667 k( 11) = ( 0.0877193 -0.0000000 0.0877193), wk = 0.0026667 k( 12) = ( 0.0964912 -0.0000000 0.0964912), wk = 0.0026667 k( 13) = ( 0.1052632 -0.0000000 0.1052632), wk = 0.0026667 k( 14) = ( 0.1140351 -0.0000000 0.1140351), wk = 0.0026667 k( 15) = ( 0.1228070 -0.0000000 0.1228070), wk = 0.0026667 k( 16) = ( 0.1315790 0.0000000 0.1315790), wk = 0.0026667 k( 17) = ( 0.1403509 0.0000000 0.1403509), wk = 0.0026667 k( 18) = ( 0.1491228 -0.0000000 0.1491228), wk = 0.0026667 k( 19) = ( 0.1578947 -0.0000000 0.1578947), wk = 0.0026667 k( 20) = ( 0.1666667 -0.0000000 0.1666667), wk = 0.0026667 k( 21) = ( 0.1754386 -0.0000000 0.1754386), wk = 0.0026667 k( 22) = ( 0.1842105 -0.0000000 0.1842105), wk = 0.0026667 k( 23) = ( 0.1929825 -0.0000000 0.1929825), wk = 0.0026667 k( 24) = ( 0.2017544 -0.0000000 0.2017544), wk = 0.0026667 k( 25) = ( 0.2105263 -0.0000000 0.2105263), wk = 0.0026667 k( 26) = ( 0.2192983 -0.0000000 0.2192983), wk = 0.0026667 k( 27) = ( 0.2280702 -0.0000000 0.2280702), wk = 0.0026667 k( 28) = ( 0.2368421 -0.0000000 0.2368421), wk = 0.0026667 k( 29) = ( 0.2456140 -0.0000000 0.2456140), wk = 0.0026667 k( 30) = ( 0.2543860 0.0000000 0.2543860), wk = 0.0026667 k( 31) = ( 0.2631579 0.0000000 0.2631579), wk = 0.0026667 k( 32) = ( 0.2719298 0.0000000 0.2719298), wk = 0.0026667 k( 33) = ( 0.2807018 0.0000000 0.2807018), wk = 0.0026667 k( 34) = ( 0.2894737 0.0000000 0.2894737), wk = 0.0026667 k( 35) = ( 0.2982456 0.0000000 0.2982456), wk = 0.0026667 k( 36) = ( 0.3070175 0.0000000 0.3070175), wk = 0.0026667 k( 37) = ( 0.3157895 -0.0000000 0.3157895), wk = 0.0026667 k( 38) = ( 0.3245614 0.0000000 0.3245614), wk = 0.0026667 k( 39) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0026667 k( 40) = ( 0.3421053 -0.0000000 0.3421053), wk = 0.0026667 k( 41) = ( 0.3508772 -0.0000000 0.3508772), wk = 0.0026667 k( 42) = ( 0.3596491 -0.0000000 0.3596491), wk = 0.0026667 k( 43) = ( 0.3684211 -0.0000000 0.3684211), wk = 0.0026667 k( 44) = ( 0.3771930 -0.0000000 0.3771930), wk = 0.0026667 k( 45) = ( 0.3859649 -0.0000000 0.3859649), wk = 0.0026667 k( 46) = ( 0.3947368 -0.0000000 0.3947368), wk = 0.0026667 k( 47) = ( 0.4035088 -0.0000000 0.4035088), wk = 0.0026667 k( 48) = ( 0.4122807 -0.0000000 0.4122807), wk = 0.0026667 k( 49) = ( 0.4210526 -0.0000000 0.4210526), wk = 0.0026667 k( 50) = ( 0.4298246 -0.0000000 0.4298246), wk = 0.0026667 k( 51) = ( 0.4385965 -0.0000000 0.4385965), wk = 0.0026667 k( 52) = ( 0.4473684 -0.0000000 0.4473684), wk = 0.0026667 k( 53) = ( 0.4561404 0.0000000 0.4561404), wk = 0.0026667 k( 54) = ( 0.4649123 0.0000000 0.4649123), wk = 0.0026667 k( 55) = ( 0.4736842 -0.0000000 0.4736842), wk = 0.0026667 k( 56) = ( 0.4824561 -0.0000000 0.4824561), wk = 0.0026667 k( 57) = ( 0.4912281 -0.0000000 0.4912281), wk = 0.0026667 k( 58) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0026667 k( 59) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0026667 k( 60) = ( 0.5000000 0.0086207 0.5086207), wk = 0.0026667 k( 61) = ( 0.5000000 0.0172414 0.5172414), wk = 0.0026667 k( 62) = ( 0.5000000 0.0258621 0.5258621), wk = 0.0026667 k( 63) = ( 0.5000000 0.0344828 0.5344828), wk = 0.0026667 k( 64) = ( 0.5000000 0.0431034 0.5431035), wk = 0.0026667 k( 65) = ( 0.5000000 0.0517241 0.5517241), wk = 0.0026667 k( 66) = ( 0.5000000 0.0603448 0.5603448), wk = 0.0026667 k( 67) = ( 0.5000000 0.0689655 0.5689655), wk = 0.0026667 k( 68) = ( 0.5000000 0.0775862 0.5775862), wk = 0.0026667 k( 69) = ( 0.5000000 0.0862069 0.5862069), wk = 0.0026667 k( 70) = ( 0.5000000 0.0948276 0.5948276), wk = 0.0026667 k( 71) = ( 0.5000000 0.1034483 0.6034483), wk = 0.0026667 k( 72) = ( 0.5000000 0.1120690 0.6120690), wk = 0.0026667 k( 73) = ( 0.5000000 0.1206897 0.6206897), wk = 0.0026667 k( 74) = ( 0.5000000 0.1293103 0.6293103), wk = 0.0026667 k( 75) = ( 0.5000000 0.1379310 0.6379310), wk = 0.0026667 k( 76) = ( 0.5000000 0.1465517 0.6465517), wk = 0.0026667 k( 77) = ( 0.5000000 0.1551724 0.6551724), wk = 0.0026667 k( 78) = ( 0.5000000 0.1637931 0.6637931), wk = 0.0026667 k( 79) = ( 0.5000000 0.1724138 0.6724138), wk = 0.0026667 k( 80) = ( 0.5000000 0.1810345 0.6810345), wk = 0.0026667 k( 81) = ( 0.5000000 0.1896552 0.6896552), wk = 0.0026667 k( 82) = ( 0.5000000 0.1982759 0.6982759), wk = 0.0026667 k( 83) = ( 0.5000000 0.2068966 0.7068966), wk = 0.0026667 k( 84) = ( 0.5000000 0.2155172 0.7155172), wk = 0.0026667 k( 85) = ( 0.5000000 0.2241379 0.7241379), wk = 0.0026667 k( 86) = ( 0.5000000 0.2327586 0.7327586), wk = 0.0026667 k( 87) = ( 0.5000000 0.2413793 0.7413793), wk = 0.0026667 k( 88) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0026667 k( 89) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0026667 k( 90) = ( 0.4937500 0.2562500 0.7500000), wk = 0.0026667 k( 91) = ( 0.4875000 0.2625000 0.7500000), wk = 0.0026667 k( 92) = ( 0.4812500 0.2687500 0.7500000), wk = 0.0026667 k( 93) = ( 0.4750000 0.2750000 0.7500000), wk = 0.0026667 k( 94) = ( 0.4687500 0.2812500 0.7500000), wk = 0.0026667 k( 95) = ( 0.4625000 0.2875000 0.7500000), wk = 0.0026667 k( 96) = ( 0.4562500 0.2937500 0.7500000), wk = 0.0026667 k( 97) = ( 0.4500000 0.3000000 0.7500000), wk = 0.0026667 k( 98) = ( 0.4437500 0.3062500 0.7500000), wk = 0.0026667 k( 99) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0026667 k( 100) = ( 0.4312500 0.3187500 0.7500000), wk = 0.0026667 k( 101) = ( 0.4250000 0.3250000 0.7500000), wk = 0.0026667 k( 102) = ( 0.4187500 0.3312500 0.7500000), wk = 0.0026667 k( 103) = ( 0.4125000 0.3375000 0.7500000), wk = 0.0026667 k( 104) = ( 0.4062500 0.3437500 0.7500000), wk = 0.0026667 k( 105) = ( 0.4000000 0.3500000 0.7500000), wk = 0.0026667 k( 106) = ( 0.3937500 0.3562500 0.7500000), wk = 0.0026667 k( 107) = ( 0.3875000 0.3625000 0.7500000), wk = 0.0026667 k( 108) = ( 0.3812500 0.3687500 0.7500000), wk = 0.0026667 k( 109) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0026667 k( 110) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0026667 k( 111) = ( 0.3687500 0.3687500 0.7375000), wk = 0.0026667 k( 112) = ( 0.3625000 0.3625000 0.7250000), wk = 0.0026667 k( 113) = ( 0.3562500 0.3562500 0.7125000), wk = 0.0026667 k( 114) = ( 0.3500000 0.3500000 0.7000000), wk = 0.0026667 k( 115) = ( 0.3437500 0.3437500 0.6875000), wk = 0.0026667 k( 116) = ( 0.3375000 0.3375000 0.6750000), wk = 0.0026667 k( 117) = ( 0.3312500 0.3312500 0.6625000), wk = 0.0026667 k( 118) = ( 0.3250000 0.3250000 0.6500000), wk = 0.0026667 k( 119) = ( 0.3187500 0.3187500 0.6375000), wk = 0.0026667 k( 120) = ( 0.3125000 0.3125000 0.6250000), wk = 0.0026667 k( 121) = ( 0.3062500 0.3062500 0.6125000), wk = 0.0026667 k( 122) = ( 0.3000000 0.3000000 0.6000000), wk = 0.0026667 k( 123) = ( 0.2937500 0.2937500 0.5875000), wk = 0.0026667 k( 124) = ( 0.2875000 0.2875000 0.5750000), wk = 0.0026667 k( 125) = ( 0.2812500 0.2812500 0.5625000), wk = 0.0026667 k( 126) = ( 0.2750000 0.2750000 0.5500000), wk = 0.0026667 k( 127) = ( 0.2687500 0.2687500 0.5375000), wk = 0.0026667 k( 128) = ( 0.2625000 0.2625000 0.5250000), wk = 0.0026667 k( 129) = ( 0.2562500 0.2562500 0.5125000), wk = 0.0026667 k( 130) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0026667 k( 131) = ( 0.2437500 0.2437500 0.4875000), wk = 0.0026667 k( 132) = ( 0.2375000 0.2375000 0.4750000), wk = 0.0026667 k( 133) = ( 0.2312500 0.2312500 0.4625000), wk = 0.0026667 k( 134) = ( 0.2250000 0.2250000 0.4500000), wk = 0.0026667 k( 135) = ( 0.2187500 0.2187500 0.4375000), wk = 0.0026667 k( 136) = ( 0.2125000 0.2125000 0.4250000), wk = 0.0026667 k( 137) = ( 0.2062500 0.2062500 0.4125000), wk = 0.0026667 k( 138) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0026667 k( 139) = ( 0.1937500 0.1937500 0.3875000), wk = 0.0026667 k( 140) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0026667 k( 141) = ( 0.1812500 0.1812500 0.3625000), wk = 0.0026667 k( 142) = ( 0.1750000 0.1750000 0.3500000), wk = 0.0026667 k( 143) = ( 0.1687500 0.1687500 0.3375000), wk = 0.0026667 k( 144) = ( 0.1625000 0.1625000 0.3250000), wk = 0.0026667 k( 145) = ( 0.1562500 0.1562500 0.3125000), wk = 0.0026667 k( 146) = ( 0.1500000 0.1500000 0.3000000), wk = 0.0026667 k( 147) = ( 0.1437500 0.1437500 0.2875000), wk = 0.0026667 k( 148) = ( 0.1375000 0.1375000 0.2750000), wk = 0.0026667 k( 149) = ( 0.1312500 0.1312500 0.2625000), wk = 0.0026667 k( 150) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0026667 k( 151) = ( 0.1187500 0.1187500 0.2375000), wk = 0.0026667 k( 152) = ( 0.1125000 0.1125000 0.2250000), wk = 0.0026667 k( 153) = ( 0.1062500 0.1062500 0.2125000), wk = 0.0026667 k( 154) = ( 0.1000000 0.1000000 0.2000000), wk = 0.0026667 k( 155) = ( 0.0937500 0.0937500 0.1875000), wk = 0.0026667 k( 156) = ( 0.0875000 0.0875000 0.1750000), wk = 0.0026667 k( 157) = ( 0.0812500 0.0812500 0.1625000), wk = 0.0026667 k( 158) = ( 0.0750000 0.0750000 0.1500000), wk = 0.0026667 k( 159) = ( 0.0687500 0.0687500 0.1375000), wk = 0.0026667 k( 160) = ( 0.0625000 0.0625000 0.1250000), wk = 0.0026667 k( 161) = ( 0.0562500 0.0562500 0.1125000), wk = 0.0026667 k( 162) = ( 0.0500000 0.0500000 0.1000000), wk = 0.0026667 k( 163) = ( 0.0437500 0.0437500 0.0875000), wk = 0.0026667 k( 164) = ( 0.0375000 0.0375000 0.0750000), wk = 0.0026667 k( 165) = ( 0.0312500 0.0312500 0.0625000), wk = 0.0026667 k( 166) = ( 0.0250000 0.0250000 0.0500000), wk = 0.0026667 k( 167) = ( 0.0187500 0.0187500 0.0375000), wk = 0.0026667 k( 168) = ( 0.0125000 0.0125000 0.0250000), wk = 0.0026667 k( 169) = ( 0.0062500 0.0062500 0.0125000), wk = 0.0026667 k( 170) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026667 k( 171) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026667 k( 172) = ( 0.0102041 0.0102041 0.0102041), wk = 0.0026667 k( 173) = ( 0.0204082 0.0204082 0.0204082), wk = 0.0026667 k( 174) = ( 0.0306122 0.0306122 0.0306122), wk = 0.0026667 k( 175) = ( 0.0408163 0.0408163 0.0408163), wk = 0.0026667 k( 176) = ( 0.0510204 0.0510204 0.0510204), wk = 0.0026667 k( 177) = ( 0.0612245 0.0612245 0.0612245), wk = 0.0026667 k( 178) = ( 0.0714286 0.0714286 0.0714286), wk = 0.0026667 k( 179) = ( 0.0816327 0.0816327 0.0816327), wk = 0.0026667 k( 180) = ( 0.0918367 0.0918367 0.0918367), wk = 0.0026667 k( 181) = ( 0.1020408 0.1020408 0.1020408), wk = 0.0026667 k( 182) = ( 0.1122449 0.1122449 0.1122449), wk = 0.0026667 k( 183) = ( 0.1224490 0.1224490 0.1224490), wk = 0.0026667 k( 184) = ( 0.1326531 0.1326531 0.1326531), wk = 0.0026667 k( 185) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0026667 k( 186) = ( 0.1530612 0.1530612 0.1530612), wk = 0.0026667 k( 187) = ( 0.1632653 0.1632653 0.1632653), wk = 0.0026667 k( 188) = ( 0.1734694 0.1734694 0.1734694), wk = 0.0026667 k( 189) = ( 0.1836735 0.1836735 0.1836735), wk = 0.0026667 k( 190) = ( 0.1938776 0.1938776 0.1938776), wk = 0.0026667 k( 191) = ( 0.2040816 0.2040816 0.2040816), wk = 0.0026667 k( 192) = ( 0.2142857 0.2142857 0.2142857), wk = 0.0026667 k( 193) = ( 0.2244898 0.2244898 0.2244898), wk = 0.0026667 k( 194) = ( 0.2346939 0.2346939 0.2346939), wk = 0.0026667 k( 195) = ( 0.2448980 0.2448980 0.2448980), wk = 0.0026667 k( 196) = ( 0.2551020 0.2551020 0.2551020), wk = 0.0026667 k( 197) = ( 0.2653061 0.2653061 0.2653061), wk = 0.0026667 k( 198) = ( 0.2755102 0.2755102 0.2755102), wk = 0.0026667 k( 199) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0026667 k( 200) = ( 0.2959184 0.2959184 0.2959184), wk = 0.0026667 k( 201) = ( 0.3061224 0.3061224 0.3061225), wk = 0.0026667 k( 202) = ( 0.3163265 0.3163265 0.3163265), wk = 0.0026667 k( 203) = ( 0.3265306 0.3265306 0.3265306), wk = 0.0026667 k( 204) = ( 0.3367347 0.3367347 0.3367347), wk = 0.0026667 k( 205) = ( 0.3469388 0.3469388 0.3469388), wk = 0.0026667 k( 206) = ( 0.3571429 0.3571429 0.3571429), wk = 0.0026667 k( 207) = ( 0.3673469 0.3673469 0.3673469), wk = 0.0026667 k( 208) = ( 0.3775510 0.3775510 0.3775510), wk = 0.0026667 k( 209) = ( 0.3877551 0.3877551 0.3877551), wk = 0.0026667 k( 210) = ( 0.3979592 0.3979592 0.3979592), wk = 0.0026667 k( 211) = ( 0.4081633 0.4081633 0.4081633), wk = 0.0026667 k( 212) = ( 0.4183674 0.4183674 0.4183674), wk = 0.0026667 k( 213) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0026667 k( 214) = ( 0.4387755 0.4387755 0.4387755), wk = 0.0026667 k( 215) = ( 0.4489796 0.4489796 0.4489796), wk = 0.0026667 k( 216) = ( 0.4591837 0.4591837 0.4591837), wk = 0.0026667 k( 217) = ( 0.4693878 0.4693878 0.4693878), wk = 0.0026667 k( 218) = ( 0.4795918 0.4795918 0.4795918), wk = 0.0026667 k( 219) = ( 0.4897959 0.4897959 0.4897959), wk = 0.0026667 k( 220) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0026667 k( 221) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0026667 k( 222) = ( 0.5035714 0.4928571 0.5035714), wk = 0.0026667 k( 223) = ( 0.5071429 0.4857143 0.5071429), wk = 0.0026667 k( 224) = ( 0.5107143 0.4785714 0.5107143), wk = 0.0026667 k( 225) = ( 0.5142857 0.4714286 0.5142857), wk = 0.0026667 k( 226) = ( 0.5178571 0.4642857 0.5178571), wk = 0.0026667 k( 227) = ( 0.5214286 0.4571429 0.5214286), wk = 0.0026667 k( 228) = ( 0.5250000 0.4500000 0.5250000), wk = 0.0026667 k( 229) = ( 0.5285714 0.4428571 0.5285714), wk = 0.0026667 k( 230) = ( 0.5321429 0.4357143 0.5321429), wk = 0.0026667 k( 231) = ( 0.5357143 0.4285714 0.5357143), wk = 0.0026667 k( 232) = ( 0.5392857 0.4214286 0.5392857), wk = 0.0026667 k( 233) = ( 0.5428571 0.4142857 0.5428571), wk = 0.0026667 k( 234) = ( 0.5464286 0.4071429 0.5464286), wk = 0.0026667 k( 235) = ( 0.5500000 0.4000000 0.5500000), wk = 0.0026667 k( 236) = ( 0.5535714 0.3928571 0.5535714), wk = 0.0026667 k( 237) = ( 0.5571429 0.3857143 0.5571429), wk = 0.0026667 k( 238) = ( 0.5607143 0.3785714 0.5607143), wk = 0.0026667 k( 239) = ( 0.5642857 0.3714286 0.5642857), wk = 0.0026667 k( 240) = ( 0.5678571 0.3642857 0.5678571), wk = 0.0026667 k( 241) = ( 0.5714286 0.3571429 0.5714286), wk = 0.0026667 k( 242) = ( 0.5750000 0.3500000 0.5750000), wk = 0.0026667 k( 243) = ( 0.5785714 0.3428571 0.5785714), wk = 0.0026667 k( 244) = ( 0.5821429 0.3357143 0.5821429), wk = 0.0026667 k( 245) = ( 0.5857143 0.3285714 0.5857143), wk = 0.0026667 k( 246) = ( 0.5892857 0.3214286 0.5892857), wk = 0.0026667 k( 247) = ( 0.5928571 0.3142857 0.5928571), wk = 0.0026667 k( 248) = ( 0.5964286 0.3071429 0.5964286), wk = 0.0026667 k( 249) = ( 0.6000000 0.3000000 0.6000000), wk = 0.0026667 k( 250) = ( 0.6035714 0.2928571 0.6035714), wk = 0.0026667 k( 251) = ( 0.6071429 0.2857143 0.6071429), wk = 0.0026667 k( 252) = ( 0.6107143 0.2785714 0.6107143), wk = 0.0026667 k( 253) = ( 0.6142857 0.2714286 0.6142857), wk = 0.0026667 k( 254) = ( 0.6178571 0.2642857 0.6178571), wk = 0.0026667 k( 255) = ( 0.6214286 0.2571429 0.6214286), wk = 0.0026667 k( 256) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0026667 k( 257) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0026667 k( 258) = ( 0.6187500 0.2500000 0.6312500), wk = 0.0026667 k( 259) = ( 0.6125000 0.2500000 0.6375000), wk = 0.0026667 k( 260) = ( 0.6062500 0.2500000 0.6437500), wk = 0.0026667 k( 261) = ( 0.6000000 0.2500000 0.6500000), wk = 0.0026667 k( 262) = ( 0.5937500 0.2500000 0.6562500), wk = 0.0026667 k( 263) = ( 0.5875000 0.2500000 0.6625000), wk = 0.0026667 k( 264) = ( 0.5812500 0.2500000 0.6687500), wk = 0.0026667 k( 265) = ( 0.5750000 0.2500000 0.6750000), wk = 0.0026667 k( 266) = ( 0.5687500 0.2500000 0.6812500), wk = 0.0026667 k( 267) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0026667 k( 268) = ( 0.5562500 0.2500000 0.6937500), wk = 0.0026667 k( 269) = ( 0.5500000 0.2500000 0.7000000), wk = 0.0026667 k( 270) = ( 0.5437500 0.2500000 0.7062500), wk = 0.0026667 k( 271) = ( 0.5375000 0.2500000 0.7125000), wk = 0.0026667 k( 272) = ( 0.5312500 0.2500000 0.7187500), wk = 0.0026667 k( 273) = ( 0.5250000 0.2500000 0.7250000), wk = 0.0026667 k( 274) = ( 0.5187500 0.2500000 0.7312500), wk = 0.0026667 k( 275) = ( 0.5125000 0.2500000 0.7375000), wk = 0.0026667 k( 276) = ( 0.5062500 0.2500000 0.7437500), wk = 0.0026667 k( 277) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0026667 k( 278) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0026667 k( 279) = ( 0.5000000 0.2562500 0.7437500), wk = 0.0026667 k( 280) = ( 0.5000000 0.2625000 0.7375000), wk = 0.0026667 k( 281) = ( 0.5000000 0.2687500 0.7312500), wk = 0.0026667 k( 282) = ( 0.5000000 0.2750000 0.7250000), wk = 0.0026667 k( 283) = ( 0.5000000 0.2812500 0.7187500), wk = 0.0026667 k( 284) = ( 0.5000000 0.2875000 0.7125000), wk = 0.0026667 k( 285) = ( 0.5000000 0.2937500 0.7062500), wk = 0.0026667 k( 286) = ( 0.5000000 0.3000000 0.7000000), wk = 0.0026667 k( 287) = ( 0.5000000 0.3062500 0.6937500), wk = 0.0026667 k( 288) = ( 0.5000000 0.3125000 0.6875000), wk = 0.0026667 k( 289) = ( 0.5000000 0.3187500 0.6812500), wk = 0.0026667 k( 290) = ( 0.5000000 0.3250000 0.6750000), wk = 0.0026667 k( 291) = ( 0.5000000 0.3312500 0.6687500), wk = 0.0026667 k( 292) = ( 0.5000000 0.3375000 0.6625000), wk = 0.0026667 k( 293) = ( 0.5000000 0.3437500 0.6562500), wk = 0.0026667 k( 294) = ( 0.5000000 0.3500000 0.6500000), wk = 0.0026667 k( 295) = ( 0.5000000 0.3562500 0.6437500), wk = 0.0026667 k( 296) = ( 0.5000000 0.3625000 0.6375000), wk = 0.0026667 k( 297) = ( 0.5000000 0.3687500 0.6312500), wk = 0.0026667 k( 298) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0026667 k( 299) = ( 0.5000000 0.3812500 0.6187500), wk = 0.0026667 k( 300) = ( 0.5000000 0.3875000 0.6125000), wk = 0.0026667 k( 301) = ( 0.5000000 0.3937500 0.6062500), wk = 0.0026667 k( 302) = ( 0.5000000 0.4000000 0.6000000), wk = 0.0026667 k( 303) = ( 0.5000000 0.4062500 0.5937500), wk = 0.0026667 k( 304) = ( 0.5000000 0.4125000 0.5875000), wk = 0.0026667 k( 305) = ( 0.5000000 0.4187500 0.5812500), wk = 0.0026667 k( 306) = ( 0.5000000 0.4250000 0.5750000), wk = 0.0026667 k( 307) = ( 0.5000000 0.4312500 0.5687500), wk = 0.0026667 k( 308) = ( 0.5000000 0.4375000 0.5625000), wk = 0.0026667 k( 309) = ( 0.5000000 0.4437500 0.5562500), wk = 0.0026667 k( 310) = ( 0.5000000 0.4500000 0.5500000), wk = 0.0026667 k( 311) = ( 0.5000000 0.4562500 0.5437500), wk = 0.0026667 k( 312) = ( 0.5000000 0.4625000 0.5375000), wk = 0.0026667 k( 313) = ( 0.5000000 0.4687500 0.5312500), wk = 0.0026667 k( 314) = ( 0.5000000 0.4750000 0.5250000), wk = 0.0026667 k( 315) = ( 0.5000000 0.4812500 0.5187500), wk = 0.0026667 k( 316) = ( 0.5000000 0.4875000 0.5125000), wk = 0.0026667 k( 317) = ( 0.5000000 0.4937500 0.5062500), wk = 0.0026667 k( 318) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0026667 k( 319) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0026667 k( 320) = ( 0.4964286 0.4964286 0.5071429), wk = 0.0026667 k( 321) = ( 0.4928571 0.4928571 0.5142857), wk = 0.0026667 k( 322) = ( 0.4892857 0.4892857 0.5214286), wk = 0.0026667 k( 323) = ( 0.4857143 0.4857143 0.5285714), wk = 0.0026667 k( 324) = ( 0.4821429 0.4821429 0.5357143), wk = 0.0026667 k( 325) = ( 0.4785714 0.4785714 0.5428571), wk = 0.0026667 k( 326) = ( 0.4750000 0.4750000 0.5500000), wk = 0.0026667 k( 327) = ( 0.4714286 0.4714286 0.5571429), wk = 0.0026667 k( 328) = ( 0.4678571 0.4678571 0.5642857), wk = 0.0026667 k( 329) = ( 0.4642857 0.4642857 0.5714286), wk = 0.0026667 k( 330) = ( 0.4607143 0.4607143 0.5785714), wk = 0.0026667 k( 331) = ( 0.4571429 0.4571429 0.5857143), wk = 0.0026667 k( 332) = ( 0.4535714 0.4535714 0.5928571), wk = 0.0026667 k( 333) = ( 0.4500000 0.4500000 0.6000000), wk = 0.0026667 k( 334) = ( 0.4464286 0.4464286 0.6071429), wk = 0.0026667 k( 335) = ( 0.4428571 0.4428571 0.6142857), wk = 0.0026667 k( 336) = ( 0.4392857 0.4392857 0.6214286), wk = 0.0026667 k( 337) = ( 0.4357143 0.4357143 0.6285714), wk = 0.0026667 k( 338) = ( 0.4321429 0.4321429 0.6357143), wk = 0.0026667 k( 339) = ( 0.4285714 0.4285714 0.6428571), wk = 0.0026667 k( 340) = ( 0.4250000 0.4250000 0.6500000), wk = 0.0026667 k( 341) = ( 0.4214286 0.4214286 0.6571429), wk = 0.0026667 k( 342) = ( 0.4178571 0.4178571 0.6642857), wk = 0.0026667 k( 343) = ( 0.4142857 0.4142857 0.6714286), wk = 0.0026667 k( 344) = ( 0.4107143 0.4107143 0.6785714), wk = 0.0026667 k( 345) = ( 0.4071429 0.4071429 0.6857143), wk = 0.0026667 k( 346) = ( 0.4035714 0.4035714 0.6928571), wk = 0.0026667 k( 347) = ( 0.4000000 0.4000000 0.7000000), wk = 0.0026667 k( 348) = ( 0.3964286 0.3964286 0.7071429), wk = 0.0026667 k( 349) = ( 0.3928571 0.3928571 0.7142857), wk = 0.0026667 k( 350) = ( 0.3892857 0.3892857 0.7214286), wk = 0.0026667 k( 351) = ( 0.3857143 0.3857143 0.7285714), wk = 0.0026667 k( 352) = ( 0.3821429 0.3821429 0.7357143), wk = 0.0026667 k( 353) = ( 0.3785714 0.3785714 0.7428571), wk = 0.0026667 k( 354) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0026667 k( 355) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0026667 k( 356) = ( 0.6187500 0.2375000 0.6187500), wk = 0.0026667 k( 357) = ( 0.6125000 0.2250000 0.6125000), wk = 0.0026667 k( 358) = ( 0.6062500 0.2125000 0.6062500), wk = 0.0026667 k( 359) = ( 0.6000000 0.2000000 0.6000000), wk = 0.0026667 k( 360) = ( 0.5937500 0.1875000 0.5937500), wk = 0.0026667 k( 361) = ( 0.5875000 0.1750000 0.5875000), wk = 0.0026667 k( 362) = ( 0.5812500 0.1625000 0.5812500), wk = 0.0026667 k( 363) = ( 0.5750000 0.1500000 0.5750000), wk = 0.0026667 k( 364) = ( 0.5687500 0.1375000 0.5687500), wk = 0.0026667 k( 365) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0026667 k( 366) = ( 0.5562500 0.1125000 0.5562500), wk = 0.0026667 k( 367) = ( 0.5500000 0.1000000 0.5500000), wk = 0.0026667 k( 368) = ( 0.5437500 0.0875000 0.5437500), wk = 0.0026667 k( 369) = ( 0.5375000 0.0750000 0.5375000), wk = 0.0026667 k( 370) = ( 0.5312500 0.0625000 0.5312500), wk = 0.0026667 k( 371) = ( 0.5250000 0.0500000 0.5250000), wk = 0.0026667 k( 372) = ( 0.5187500 0.0375000 0.5187500), wk = 0.0026667 k( 373) = ( 0.5125000 0.0250000 0.5125000), wk = 0.0026667 k( 374) = ( 0.5062500 0.0125000 0.5062500), wk = 0.0026667 k( 375) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0026667 Dense grid: 22659 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 12387 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 88, 18) NL pseudopotentials 0.02 Mb ( 44, 34) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.00 Mb ( 630) G-vector shells 0.00 Mb ( 209) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.10 Mb ( 88, 72) Each subspace H/S matrix 0.00 Mb ( 18, 18) Each matrix 0.02 Mb ( 34, 2, 18) Check: negative/imaginary core charge= -0.000003 0.000000 The potential is recalculated from file : ./Ca.save/charge-density.dat Starting wfc are 16 randomized atomic wfcs + 2 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.5 secs Computing kpt #: 2 total cpu time spent up to now is 1.6 secs Computing kpt #: 3 total cpu time spent up to now is 1.7 secs Computing kpt #: 4 total cpu time spent up to now is 1.8 secs Computing kpt #: 5 total cpu time spent up to now is 1.9 secs Computing kpt #: 6 total cpu time spent up to now is 2.0 secs Computing kpt #: 7 total cpu time spent up to now is 2.1 secs Computing kpt #: 8 total cpu time spent up to now is 2.2 secs Computing kpt #: 9 total cpu time spent up to now is 2.3 secs Computing kpt #: 10 total cpu time spent up to now is 2.4 secs Computing kpt #: 11 total cpu time spent up to now is 2.5 secs Computing kpt #: 12 total cpu time spent up to now is 2.6 secs Computing kpt #: 13 total cpu time spent up to now is 2.7 secs Computing kpt #: 14 total cpu time spent up to now is 2.8 secs Computing kpt #: 15 total cpu time spent up to now is 2.9 secs Computing kpt #: 16 total cpu time spent up to now is 3.0 secs Computing kpt #: 17 total cpu time spent up to now is 3.1 secs Computing kpt #: 18 total cpu time spent up to now is 3.2 secs Computing kpt #: 19 total cpu time spent up to now is 3.2 secs Computing kpt #: 20 total cpu time spent up to now is 3.3 secs Computing kpt #: 21 total cpu time spent up to now is 3.4 secs Computing kpt #: 22 total cpu time spent up to now is 3.6 secs Computing kpt #: 23 total cpu time spent up to now is 3.6 secs Computing kpt #: 24 total cpu time spent up to now is 3.7 secs Computing kpt #: 25 total cpu time spent up to now is 3.8 secs Computing kpt #: 26 total cpu time spent up to now is 3.9 secs Computing kpt #: 27 total cpu time spent up to now is 4.0 secs Computing kpt #: 28 total cpu time spent up to now is 4.1 secs Computing kpt #: 29 total cpu time spent up to now is 4.2 secs Computing kpt #: 30 total cpu time spent up to now is 4.3 secs Computing kpt #: 31 total cpu time spent up to now is 4.4 secs Computing kpt #: 32 total cpu time spent up to now is 4.5 secs Computing kpt #: 33 total cpu time spent up to now is 4.6 secs Computing kpt #: 34 total cpu time spent up to now is 4.7 secs Computing kpt #: 35 total cpu time spent up to now is 4.8 secs Computing kpt #: 36 total cpu time spent up to now is 4.8 secs Computing kpt #: 37 total cpu time spent up to now is 4.9 secs Computing kpt #: 38 total cpu time spent up to now is 5.0 secs Computing kpt #: 39 total cpu time spent up to now is 5.1 secs Computing kpt #: 40 total cpu time spent up to now is 5.2 secs Computing kpt #: 41 total cpu time spent up to now is 5.3 secs Computing kpt #: 42 total cpu time spent up to now is 5.4 secs Computing kpt #: 43 total cpu time spent up to now is 5.5 secs Computing kpt #: 44 total cpu time spent up to now is 5.6 secs Computing kpt #: 45 total cpu time spent up to now is 5.7 secs Computing kpt #: 46 total cpu time spent up to now is 5.8 secs Computing kpt #: 47 total cpu time spent up to now is 5.9 secs Computing kpt #: 48 total cpu time spent up to now is 6.1 secs Computing kpt #: 49 total cpu time spent up to now is 6.2 secs Computing kpt #: 50 total cpu time spent up to now is 6.3 secs Computing kpt #: 51 total cpu time spent up to now is 6.6 secs Computing kpt #: 52 total cpu time spent up to now is 6.8 secs Computing kpt #: 53 total cpu time spent up to now is 7.0 secs Computing kpt #: 54 total cpu time spent up to now is 7.2 secs Computing kpt #: 55 total cpu time spent up to now is 7.4 secs Computing kpt #: 56 total cpu time spent up to now is 7.5 secs Computing kpt #: 57 total cpu time spent up to now is 7.6 secs Computing kpt #: 58 total cpu time spent up to now is 7.9 secs Computing kpt #: 59 total cpu time spent up to now is 8.1 secs Computing kpt #: 60 total cpu time spent up to now is 8.3 secs Computing kpt #: 61 total cpu time spent up to now is 8.6 secs Computing kpt #: 62 total cpu time spent up to now is 8.8 secs Computing kpt #: 63 total cpu time spent up to now is 9.1 secs Computing kpt #: 64 total cpu time spent up to now is 9.3 secs Computing kpt #: 65 total cpu time spent up to now is 9.5 secs Computing kpt #: 66 total cpu time spent up to now is 9.8 secs Computing kpt #: 67 total cpu time spent up to now is 9.9 secs Computing kpt #: 68 total cpu time spent up to now is 10.1 secs Computing kpt #: 69 total cpu time spent up to now is 10.3 secs Computing kpt #: 70 total cpu time spent up to now is 10.5 secs Computing kpt #: 71 total cpu time spent up to now is 10.7 secs Computing kpt #: 72 total cpu time spent up to now is 10.8 secs Computing kpt #: 73 total cpu time spent up to now is 11.0 secs Computing kpt #: 74 total cpu time spent up to now is 11.1 secs Computing kpt #: 75 total cpu time spent up to now is 11.3 secs Computing kpt #: 76 total cpu time spent up to now is 11.4 secs Computing kpt #: 77 total cpu time spent up to now is 11.6 secs Computing kpt #: 78 total cpu time spent up to now is 11.7 secs Computing kpt #: 79 total cpu time spent up to now is 11.9 secs Computing kpt #: 80 total cpu time spent up to now is 12.1 secs Computing kpt #: 81 total cpu time spent up to now is 12.2 secs Computing kpt #: 82 total cpu time spent up to now is 12.4 secs Computing kpt #: 83 total cpu time spent up to now is 12.5 secs Computing kpt #: 84 total cpu time spent up to now is 12.7 secs Computing kpt #: 85 total cpu time spent up to now is 12.8 secs Computing kpt #: 86 total cpu time spent up to now is 12.9 secs Computing kpt #: 87 total cpu time spent up to now is 13.1 secs Computing kpt #: 88 total cpu time spent up to now is 13.2 secs Computing kpt #: 89 total cpu time spent up to now is 13.4 secs Computing kpt #: 90 total cpu time spent up to now is 13.5 secs Computing kpt #: 91 total cpu time spent up to now is 13.6 secs Computing kpt #: 92 total cpu time spent up to now is 13.8 secs Computing kpt #: 93 total cpu time spent up to now is 13.9 secs Computing kpt #: 94 total cpu time spent up to now is 14.1 secs Computing kpt #: 95 total cpu time spent up to now is 14.2 secs Computing kpt #: 96 total cpu time spent up to now is 14.4 secs Computing kpt #: 97 total cpu time spent up to now is 14.5 secs Computing kpt #: 98 total cpu time spent up to now is 14.7 secs Computing kpt #: 99 total cpu time spent up to now is 14.8 secs Computing kpt #: 100 total cpu time spent up to now is 15.0 secs Computing kpt #: 101 total cpu time spent up to now is 15.2 secs Computing kpt #: 102 total cpu time spent up to now is 15.3 secs Computing kpt #: 103 total cpu time spent up to now is 15.5 secs Computing kpt #: 104 total cpu time spent up to now is 15.7 secs Computing kpt #: 105 total cpu time spent up to now is 15.9 secs Computing kpt #: 106 total cpu time spent up to now is 16.0 secs Computing kpt #: 107 total cpu time spent up to now is 16.1 secs Computing kpt #: 108 total cpu time spent up to now is 16.3 secs Computing kpt #: 109 total cpu time spent up to now is 16.6 secs Computing kpt #: 110 total cpu time spent up to now is 16.8 secs Computing kpt #: 111 total cpu time spent up to now is 17.0 secs Computing kpt #: 112 total cpu time spent up to now is 17.3 secs Computing kpt #: 113 total cpu time spent up to now is 17.4 secs Computing kpt #: 114 total cpu time spent up to now is 17.6 secs Computing kpt #: 115 total cpu time spent up to now is 17.7 secs Computing kpt #: 116 total cpu time spent up to now is 17.9 secs Computing kpt #: 117 total cpu time spent up to now is 18.0 secs Computing kpt #: 118 total cpu time spent up to now is 18.1 secs Computing kpt #: 119 total cpu time spent up to now is 18.3 secs Computing kpt #: 120 total cpu time spent up to now is 18.5 secs Computing kpt #: 121 total cpu time spent up to now is 18.6 secs Computing kpt #: 122 total cpu time spent up to now is 18.8 secs Computing kpt #: 123 total cpu time spent up to now is 18.9 secs Computing kpt #: 124 total cpu time spent up to now is 19.1 secs Computing kpt #: 125 total cpu time spent up to now is 19.2 secs Computing kpt #: 126 total cpu time spent up to now is 19.3 secs Computing kpt #: 127 total cpu time spent up to now is 19.5 secs Computing kpt #: 128 total cpu time spent up to now is 19.6 secs Computing kpt #: 129 total cpu time spent up to now is 19.8 secs Computing kpt #: 130 total cpu time spent up to now is 19.9 secs Computing kpt #: 131 total cpu time spent up to now is 20.0 secs Computing kpt #: 132 total cpu time spent up to now is 20.1 secs Computing kpt #: 133 total cpu time spent up to now is 20.2 secs Computing kpt #: 134 total cpu time spent up to now is 20.4 secs Computing kpt #: 135 total cpu time spent up to now is 20.5 secs Computing kpt #: 136 total cpu time spent up to now is 20.6 secs Computing kpt #: 137 total cpu time spent up to now is 20.8 secs Computing kpt #: 138 total cpu time spent up to now is 20.9 secs Computing kpt #: 139 total cpu time spent up to now is 21.0 secs Computing kpt #: 140 total cpu time spent up to now is 21.1 secs Computing kpt #: 141 total cpu time spent up to now is 21.2 secs Computing kpt #: 142 total cpu time spent up to now is 21.3 secs Computing kpt #: 143 total cpu time spent up to now is 21.5 secs Computing kpt #: 144 total cpu time spent up to now is 21.6 secs Computing kpt #: 145 total cpu time spent up to now is 21.7 secs Computing kpt #: 146 total cpu time spent up to now is 21.9 secs Computing kpt #: 147 total cpu time spent up to now is 22.0 secs Computing kpt #: 148 total cpu time spent up to now is 22.1 secs Computing kpt #: 149 total cpu time spent up to now is 22.3 secs Computing kpt #: 150 total cpu time spent up to now is 22.4 secs Computing kpt #: 151 total cpu time spent up to now is 22.6 secs Computing kpt #: 152 total cpu time spent up to now is 22.7 secs Computing kpt #: 153 total cpu time spent up to now is 22.8 secs Computing kpt #: 154 total cpu time spent up to now is 22.9 secs Computing kpt #: 155 total cpu time spent up to now is 23.1 secs Computing kpt #: 156 total cpu time spent up to now is 23.2 secs Computing kpt #: 157 total cpu time spent up to now is 23.3 secs Computing kpt #: 158 total cpu time spent up to now is 23.4 secs Computing kpt #: 159 total cpu time spent up to now is 23.5 secs Computing kpt #: 160 total cpu time spent up to now is 23.7 secs Computing kpt #: 161 total cpu time spent up to now is 23.8 secs Computing kpt #: 162 total cpu time spent up to now is 23.9 secs Computing kpt #: 163 total cpu time spent up to now is 24.0 secs Computing kpt #: 164 total cpu time spent up to now is 24.1 secs Computing kpt #: 165 total cpu time spent up to now is 24.3 secs Computing kpt #: 166 total cpu time spent up to now is 24.4 secs Computing kpt #: 167 total cpu time spent up to now is 24.5 secs Computing kpt #: 168 total cpu time spent up to now is 24.6 secs Computing kpt #: 169 total cpu time spent up to now is 24.7 secs Computing kpt #: 170 total cpu time spent up to now is 24.8 secs Computing kpt #: 171 total cpu time spent up to now is 24.9 secs Computing kpt #: 172 total cpu time spent up to now is 24.9 secs Computing kpt #: 173 total cpu time spent up to now is 25.0 secs Computing kpt #: 174 total cpu time spent up to now is 25.1 secs Computing kpt #: 175 total cpu time spent up to now is 25.2 secs Computing kpt #: 176 total cpu time spent up to now is 25.3 secs Computing kpt #: 177 total cpu time spent up to now is 25.4 secs Computing kpt #: 178 total cpu time spent up to now is 25.5 secs Computing kpt #: 179 total cpu time spent up to now is 25.6 secs Computing kpt #: 180 total cpu time spent up to now is 25.7 secs Computing kpt #: 181 total cpu time spent up to now is 25.8 secs Computing kpt #: 182 total cpu time spent up to now is 25.9 secs Computing kpt #: 183 total cpu time spent up to now is 26.0 secs Computing kpt #: 184 total cpu time spent up to now is 26.1 secs Computing kpt #: 185 total cpu time spent up to now is 26.2 secs Computing kpt #: 186 total cpu time spent up to now is 26.3 secs Computing kpt #: 187 total cpu time spent up to now is 26.4 secs Computing kpt #: 188 total cpu time spent up to now is 26.5 secs Computing kpt #: 189 total cpu time spent up to now is 26.6 secs Computing kpt #: 190 total cpu time spent up to now is 26.7 secs Computing kpt #: 191 total cpu time spent up to now is 26.8 secs Computing kpt #: 192 total cpu time spent up to now is 26.9 secs Computing kpt #: 193 total cpu time spent up to now is 27.1 secs Computing kpt #: 194 total cpu time spent up to now is 27.2 secs Computing kpt #: 195 total cpu time spent up to now is 27.4 secs Computing kpt #: 196 total cpu time spent up to now is 27.5 secs Computing kpt #: 197 total cpu time spent up to now is 27.6 secs Computing kpt #: 198 total cpu time spent up to now is 27.7 secs Computing kpt #: 199 total cpu time spent up to now is 27.8 secs Computing kpt #: 200 total cpu time spent up to now is 27.9 secs Computing kpt #: 201 total cpu time spent up to now is 28.1 secs Computing kpt #: 202 total cpu time spent up to now is 28.2 secs Computing kpt #: 203 total cpu time spent up to now is 28.3 secs Computing kpt #: 204 total cpu time spent up to now is 28.4 secs Computing kpt #: 205 total cpu time spent up to now is 28.5 secs Computing kpt #: 206 total cpu time spent up to now is 28.6 secs Computing kpt #: 207 total cpu time spent up to now is 28.7 secs Computing kpt #: 208 total cpu time spent up to now is 28.8 secs Computing kpt #: 209 total cpu time spent up to now is 28.9 secs Computing kpt #: 210 total cpu time spent up to now is 29.0 secs Computing kpt #: 211 total cpu time spent up to now is 29.1 secs Computing kpt #: 212 total cpu time spent up to now is 29.3 secs Computing kpt #: 213 total cpu time spent up to now is 29.4 secs Computing kpt #: 214 total cpu time spent up to now is 29.5 secs Computing kpt #: 215 total cpu time spent up to now is 29.6 secs Computing kpt #: 216 total cpu time spent up to now is 29.7 secs Computing kpt #: 217 total cpu time spent up to now is 29.8 secs Computing kpt #: 218 total cpu time spent up to now is 29.9 secs Computing kpt #: 219 total cpu time spent up to now is 30.1 secs Computing kpt #: 220 total cpu time spent up to now is 30.2 secs Computing kpt #: 221 total cpu time spent up to now is 30.3 secs Computing kpt #: 222 total cpu time spent up to now is 30.5 secs Computing kpt #: 223 total cpu time spent up to now is 30.6 secs Computing kpt #: 224 total cpu time spent up to now is 30.8 secs Computing kpt #: 225 total cpu time spent up to now is 31.0 secs Computing kpt #: 226 total cpu time spent up to now is 31.1 secs Computing kpt #: 227 total cpu time spent up to now is 31.2 secs Computing kpt #: 228 total cpu time spent up to now is 31.4 secs Computing kpt #: 229 total cpu time spent up to now is 31.5 secs Computing kpt #: 230 total cpu time spent up to now is 31.6 secs Computing kpt #: 231 total cpu time spent up to now is 31.8 secs Computing kpt #: 232 total cpu time spent up to now is 31.9 secs Computing kpt #: 233 total cpu time spent up to now is 32.1 secs Computing kpt #: 234 total cpu time spent up to now is 32.2 secs Computing kpt #: 235 total cpu time spent up to now is 32.4 secs Computing kpt #: 236 total cpu time spent up to now is 32.5 secs Computing kpt #: 237 total cpu time spent up to now is 32.7 secs Computing kpt #: 238 total cpu time spent up to now is 32.8 secs Computing kpt #: 239 total cpu time spent up to now is 32.9 secs Computing kpt #: 240 total cpu time spent up to now is 33.1 secs Computing kpt #: 241 total cpu time spent up to now is 33.2 secs Computing kpt #: 242 total cpu time spent up to now is 33.3 secs Computing kpt #: 243 total cpu time spent up to now is 33.5 secs Computing kpt #: 244 total cpu time spent up to now is 33.6 secs Computing kpt #: 245 total cpu time spent up to now is 33.8 secs Computing kpt #: 246 total cpu time spent up to now is 33.9 secs Computing kpt #: 247 total cpu time spent up to now is 34.1 secs Computing kpt #: 248 total cpu time spent up to now is 34.2 secs Computing kpt #: 249 total cpu time spent up to now is 34.3 secs Computing kpt #: 250 total cpu time spent up to now is 34.5 secs Computing kpt #: 251 total cpu time spent up to now is 34.6 secs Computing kpt #: 252 total cpu time spent up to now is 34.7 secs Computing kpt #: 253 total cpu time spent up to now is 34.9 secs Computing kpt #: 254 total cpu time spent up to now is 35.0 secs Computing kpt #: 255 total cpu time spent up to now is 35.1 secs Computing kpt #: 256 total cpu time spent up to now is 35.3 secs Computing kpt #: 257 total cpu time spent up to now is 35.4 secs Computing kpt #: 258 total cpu time spent up to now is 35.7 secs Computing kpt #: 259 total cpu time spent up to now is 35.8 secs Computing kpt #: 260 total cpu time spent up to now is 36.0 secs Computing kpt #: 261 total cpu time spent up to now is 36.2 secs Computing kpt #: 262 total cpu time spent up to now is 36.3 secs Computing kpt #: 263 total cpu time spent up to now is 36.5 secs Computing kpt #: 264 total cpu time spent up to now is 36.6 secs Computing kpt #: 265 total cpu time spent up to now is 36.8 secs Computing kpt #: 266 total cpu time spent up to now is 37.0 secs Computing kpt #: 267 total cpu time spent up to now is 37.1 secs Computing kpt #: 268 total cpu time spent up to now is 37.3 secs Computing kpt #: 269 total cpu time spent up to now is 37.4 secs Computing kpt #: 270 total cpu time spent up to now is 37.6 secs Computing kpt #: 271 total cpu time spent up to now is 37.7 secs Computing kpt #: 272 total cpu time spent up to now is 37.9 secs Computing kpt #: 273 total cpu time spent up to now is 38.0 secs Computing kpt #: 274 total cpu time spent up to now is 38.2 secs Computing kpt #: 275 total cpu time spent up to now is 38.3 secs Computing kpt #: 276 total cpu time spent up to now is 38.5 secs Computing kpt #: 277 total cpu time spent up to now is 38.6 secs Computing kpt #: 278 total cpu time spent up to now is 38.8 secs Computing kpt #: 279 total cpu time spent up to now is 38.9 secs Computing kpt #: 280 total cpu time spent up to now is 39.0 secs Computing kpt #: 281 total cpu time spent up to now is 39.2 secs Computing kpt #: 282 total cpu time spent up to now is 39.3 secs Computing kpt #: 283 total cpu time spent up to now is 39.5 secs Computing kpt #: 284 total cpu time spent up to now is 39.6 secs Computing kpt #: 285 total cpu time spent up to now is 39.8 secs Computing kpt #: 286 total cpu time spent up to now is 39.9 secs Computing kpt #: 287 total cpu time spent up to now is 40.1 secs Computing kpt #: 288 total cpu time spent up to now is 40.2 secs Computing kpt #: 289 total cpu time spent up to now is 40.4 secs Computing kpt #: 290 total cpu time spent up to now is 40.5 secs Computing kpt #: 291 total cpu time spent up to now is 40.7 secs Computing kpt #: 292 total cpu time spent up to now is 40.8 secs Computing kpt #: 293 total cpu time spent up to now is 41.0 secs Computing kpt #: 294 total cpu time spent up to now is 41.1 secs Computing kpt #: 295 total cpu time spent up to now is 41.3 secs Computing kpt #: 296 total cpu time spent up to now is 41.4 secs Computing kpt #: 297 total cpu time spent up to now is 41.6 secs Computing kpt #: 298 total cpu time spent up to now is 41.8 secs Computing kpt #: 299 total cpu time spent up to now is 41.9 secs Computing kpt #: 300 total cpu time spent up to now is 42.1 secs Computing kpt #: 301 total cpu time spent up to now is 42.3 secs Computing kpt #: 302 total cpu time spent up to now is 42.4 secs Computing kpt #: 303 total cpu time spent up to now is 42.6 secs Computing kpt #: 304 total cpu time spent up to now is 42.8 secs Computing kpt #: 305 total cpu time spent up to now is 42.9 secs Computing kpt #: 306 total cpu time spent up to now is 43.1 secs Computing kpt #: 307 total cpu time spent up to now is 43.2 secs Computing kpt #: 308 total cpu time spent up to now is 43.3 secs Computing kpt #: 309 total cpu time spent up to now is 43.5 secs Computing kpt #: 310 total cpu time spent up to now is 43.6 secs Computing kpt #: 311 total cpu time spent up to now is 43.8 secs Computing kpt #: 312 total cpu time spent up to now is 43.9 secs Computing kpt #: 313 total cpu time spent up to now is 44.0 secs Computing kpt #: 314 total cpu time spent up to now is 44.2 secs Computing kpt #: 315 total cpu time spent up to now is 44.3 secs Computing kpt #: 316 total cpu time spent up to now is 44.5 secs Computing kpt #: 317 total cpu time spent up to now is 44.6 secs Computing kpt #: 318 total cpu time spent up to now is 44.7 secs Computing kpt #: 319 total cpu time spent up to now is 44.8 secs Computing kpt #: 320 total cpu time spent up to now is 45.0 secs Computing kpt #: 321 total cpu time spent up to now is 45.1 secs Computing kpt #: 322 total cpu time spent up to now is 45.2 secs Computing kpt #: 323 total cpu time spent up to now is 45.4 secs Computing kpt #: 324 total cpu time spent up to now is 45.5 secs Computing kpt #: 325 total cpu time spent up to now is 45.6 secs Computing kpt #: 326 total cpu time spent up to now is 45.8 secs Computing kpt #: 327 total cpu time spent up to now is 45.9 secs Computing kpt #: 328 total cpu time spent up to now is 46.1 secs Computing kpt #: 329 total cpu time spent up to now is 46.2 secs Computing kpt #: 330 total cpu time spent up to now is 46.3 secs Computing kpt #: 331 total cpu time spent up to now is 46.5 secs Computing kpt #: 332 total cpu time spent up to now is 46.6 secs Computing kpt #: 333 total cpu time spent up to now is 46.8 secs Computing kpt #: 334 total cpu time spent up to now is 46.9 secs Computing kpt #: 335 total cpu time spent up to now is 48.6 secs Computing kpt #: 336 total cpu time spent up to now is 48.7 secs Computing kpt #: 337 total cpu time spent up to now is 48.9 secs Computing kpt #: 338 total cpu time spent up to now is 49.0 secs Computing kpt #: 339 total cpu time spent up to now is 49.2 secs Computing kpt #: 340 total cpu time spent up to now is 49.3 secs Computing kpt #: 341 total cpu time spent up to now is 49.4 secs Computing kpt #: 342 total cpu time spent up to now is 49.6 secs Computing kpt #: 343 total cpu time spent up to now is 49.7 secs Computing kpt #: 344 total cpu time spent up to now is 49.9 secs Computing kpt #: 345 total cpu time spent up to now is 50.0 secs Computing kpt #: 346 total cpu time spent up to now is 50.2 secs Computing kpt #: 347 total cpu time spent up to now is 50.3 secs Computing kpt #: 348 total cpu time spent up to now is 50.5 secs Computing kpt #: 349 total cpu time spent up to now is 50.6 secs Computing kpt #: 350 total cpu time spent up to now is 50.7 secs Computing kpt #: 351 total cpu time spent up to now is 50.8 secs Computing kpt #: 352 total cpu time spent up to now is 50.9 secs Computing kpt #: 353 total cpu time spent up to now is 51.1 secs Computing kpt #: 354 total cpu time spent up to now is 51.3 secs Computing kpt #: 355 total cpu time spent up to now is 51.4 secs Computing kpt #: 356 total cpu time spent up to now is 51.6 secs Computing kpt #: 357 total cpu time spent up to now is 51.8 secs Computing kpt #: 358 total cpu time spent up to now is 51.9 secs Computing kpt #: 359 total cpu time spent up to now is 52.1 secs Computing kpt #: 360 total cpu time spent up to now is 52.2 secs Computing kpt #: 361 total cpu time spent up to now is 52.3 secs Computing kpt #: 362 total cpu time spent up to now is 52.5 secs Computing kpt #: 363 total cpu time spent up to now is 52.6 secs Computing kpt #: 364 total cpu time spent up to now is 52.8 secs Computing kpt #: 365 total cpu time spent up to now is 52.9 secs Computing kpt #: 366 total cpu time spent up to now is 53.1 secs Computing kpt #: 367 total cpu time spent up to now is 53.3 secs Computing kpt #: 368 total cpu time spent up to now is 53.5 secs Computing kpt #: 369 total cpu time spent up to now is 53.6 secs Computing kpt #: 370 total cpu time spent up to now is 53.9 secs Computing kpt #: 371 total cpu time spent up to now is 54.1 secs Computing kpt #: 372 total cpu time spent up to now is 54.3 secs Computing kpt #: 373 total cpu time spent up to now is 54.6 secs Computing kpt #: 374 total cpu time spent up to now is 54.8 secs Computing kpt #: 375 total cpu time spent up to now is 55.0 secs ethr = 1.00E-07, avg # of iterations = 32.7 total cpu time spent up to now is 55.0 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1471 PWs) bands (ev): -37.3764 -37.3764 -18.5501 -18.5501 -18.1679 -18.1679 -18.1679 -18.1679 0.7859 0.7859 7.0214 7.0214 7.0214 7.0214 7.0312 7.0312 8.0433 8.0433 k = 0.0088-0.0051 0.0072 ( 1471 PWs) bands (ev): -37.3764 -37.3764 -18.5502 -18.5502 -18.1680 -18.1680 -18.1679 -18.1679 0.7876 0.7876 7.0203 7.0203 7.0220 7.0220 7.0311 7.0311 8.0416 8.0418 k = 0.0175-0.0101 0.0143 ( 1499 PWs) bands (ev): -37.3764 -37.3764 -18.5505 -18.5505 -18.1684 -18.1684 -18.1681 -18.1681 0.7927 0.7927 7.0159 7.0159 7.0237 7.0237 7.0317 7.0317 8.0362 8.0365 k = 0.0263-0.0152 0.0215 ( 1507 PWs) bands (ev): -37.3764 -37.3764 -18.5508 -18.5508 -18.1688 -18.1688 -18.1684 -18.1684 0.8012 0.8012 7.0074 7.0074 7.0269 7.0269 7.0343 7.0343 8.0279 8.0279 k = 0.0351-0.0203 0.0286 ( 1507 PWs) bands (ev): -37.3763 -37.3763 -18.5512 -18.5512 -18.1693 -18.1693 -18.1686 -18.1686 0.8131 0.8131 6.9952 6.9952 7.0314 7.0314 7.0385 7.0385 8.0162 8.0162 k = 0.0439-0.0253 0.0358 ( 1519 PWs) bands (ev): -37.3762 -37.3762 -18.5517 -18.5517 -18.1700 -18.1700 -18.1690 -18.1690 0.8284 0.8284 6.9795 6.9795 7.0372 7.0372 7.0442 7.0442 8.0011 8.0011 k = 0.0526-0.0304 0.0430 ( 1527 PWs) bands (ev): -37.3761 -37.3761 -18.5523 -18.5523 -18.1709 -18.1709 -18.1694 -18.1694 0.8471 0.8471 6.9603 6.9603 7.0443 7.0443 7.0512 7.0512 7.9828 7.9828 k = 0.0614-0.0355 0.0501 ( 1527 PWs) bands (ev): -37.3760 -37.3760 -18.5529 -18.5529 -18.1718 -18.1718 -18.1698 -18.1698 0.8691 0.8691 6.9380 6.9380 7.0528 7.0528 7.0597 7.0597 7.9613 7.9613 k = 0.0702-0.0405 0.0573 ( 1527 PWs) bands (ev): -37.3758 -37.3758 -18.5536 -18.5536 -18.1728 -18.1728 -18.1703 -18.1703 0.8944 0.8944 6.9127 6.9127 7.0626 7.0626 7.0695 7.0695 7.9367 7.9367 k = 0.0789-0.0456 0.0645 ( 1523 PWs) bands (ev): -37.3756 -37.3756 -18.5544 -18.5544 -18.1740 -18.1740 -18.1708 -18.1708 0.9231 0.9231 6.8845 6.8845 7.0738 7.0738 7.0808 7.0808 7.9089 7.9089 k = 0.0877-0.0506 0.0716 ( 1523 PWs) bands (ev): -37.3754 -37.3754 -18.5553 -18.5553 -18.1753 -18.1753 -18.1715 -18.1715 0.9551 0.9551 6.8537 6.8537 7.0863 7.0863 7.0933 7.0933 7.8780 7.8780 k = 0.0965-0.0557 0.0788 ( 1531 PWs) bands (ev): -37.3752 -37.3752 -18.5564 -18.5564 -18.1767 -18.1767 -18.1722 -18.1722 0.9903 0.9903 6.8204 6.8204 7.1001 7.1001 7.1072 7.1072 7.8442 7.8442 k = 0.1053-0.0608 0.0859 ( 1531 PWs) bands (ev): -37.3750 -37.3750 -18.5575 -18.5575 -18.1782 -18.1782 -18.1729 -18.1729 1.0287 1.0287 6.7849 6.7849 7.1153 7.1153 7.1225 7.1225 7.8075 7.8075 k = 0.1140-0.0658 0.0931 ( 1531 PWs) bands (ev): -37.3747 -37.3747 -18.5586 -18.5586 -18.1799 -18.1799 -18.1737 -18.1737 1.0704 1.0704 6.7474 6.7474 7.1318 7.1318 7.1392 7.1392 7.7680 7.7680 k = 0.1228-0.0709 0.1003 ( 1531 PWs) bands (ev): -37.3745 -37.3745 -18.5599 -18.5599 -18.1816 -18.1816 -18.1745 -18.1745 1.1152 1.1152 6.7081 6.7081 7.1498 7.1498 7.1573 7.1573 7.7259 7.7259 k = 0.1316-0.0760 0.1074 ( 1531 PWs) bands (ev): -37.3742 -37.3742 -18.5612 -18.5612 -18.1834 -18.1834 -18.1754 -18.1754 1.1632 1.1632 6.6671 6.6671 7.1692 7.1692 7.1768 7.1768 7.6813 7.6813 k = 0.1404-0.0810 0.1146 ( 1551 PWs) bands (ev): -37.3739 -37.3739 -18.5627 -18.5627 -18.1854 -18.1854 -18.1765 -18.1765 1.2142 1.2142 6.6246 6.6246 7.1899 7.1899 7.1977 7.1977 7.6341 7.6341 k = 0.1491-0.0861 0.1218 ( 1551 PWs) bands (ev): -37.3736 -37.3736 -18.5641 -18.5641 -18.1875 -18.1875 -18.1775 -18.1775 1.2683 1.2683 6.5810 6.5810 7.2121 7.2121 7.2200 7.2200 7.5849 7.5849 k = 0.1579-0.0912 0.1289 ( 1551 PWs) bands (ev): -37.3732 -37.3732 -18.5656 -18.5656 -18.1895 -18.1895 -18.1785 -18.1785 1.3254 1.3254 6.5365 6.5365 7.2357 7.2357 7.2438 7.2438 7.5336 7.5336 k = 0.1667-0.0962 0.1361 ( 1551 PWs) bands (ev): -37.3729 -37.3729 -18.5672 -18.5672 -18.1917 -18.1917 -18.1795 -18.1795 1.3854 1.3854 6.4911 6.4911 7.2607 7.2607 7.2691 7.2691 7.4804 7.4804 k = 0.1754-0.1013 0.1432 ( 1551 PWs) bands (ev): -37.3725 -37.3725 -18.5688 -18.5688 -18.1939 -18.1939 -18.1806 -18.1806 1.4482 1.4482 6.4451 6.4451 7.2870 7.2870 7.2957 7.2957 7.4258 7.4258 k = 0.1842-0.1064 0.1504 ( 1551 PWs) bands (ev): -37.3722 -37.3722 -18.5704 -18.5704 -18.1961 -18.1961 -18.1817 -18.1817 1.5139 1.5139 6.3987 6.3987 7.3142 7.3142 7.3239 7.3239 7.3701 7.3701 k = 0.1930-0.1114 0.1576 ( 1551 PWs) bands (ev): -37.3718 -37.3718 -18.5721 -18.5721 -18.1984 -18.1984 -18.1829 -18.1829 1.5823 1.5823 6.3520 6.3520 7.3088 7.3088 7.3471 7.3471 7.3536 7.3536 k = 0.2018-0.1165 0.1647 ( 1555 PWs) bands (ev): -37.3714 -37.3714 -18.5739 -18.5739 -18.2008 -18.2008 -18.1840 -18.1840 1.6534 1.6534 6.3051 6.3051 7.2511 7.2511 7.3767 7.3767 7.3847 7.3847 k = 0.2105-0.1215 0.1719 ( 1559 PWs) bands (ev): -37.3710 -37.3710 -18.5757 -18.5757 -18.2032 -18.2032 -18.1853 -18.1853 1.7271 1.7271 6.2582 6.2582 7.1914 7.1914 7.4089 7.4089 7.4174 7.4174 k = 0.2193-0.1266 0.1791 ( 1559 PWs) bands (ev): -37.3706 -37.3706 -18.5775 -18.5775 -18.2056 -18.2056 -18.1865 -18.1865 1.8033 1.8033 6.2116 6.2116 7.1307 7.1307 7.4427 7.4428 7.4515 7.4515 k = 0.2281-0.1317 0.1862 ( 1559 PWs) bands (ev): -37.3702 -37.3702 -18.5793 -18.5793 -18.2081 -18.2081 -18.1877 -18.1877 1.8819 1.8819 6.1653 6.1653 7.0693 7.0693 7.4782 7.4782 7.4872 7.4872 k = 0.2368-0.1367 0.1934 ( 1559 PWs) bands (ev): -37.3698 -37.3698 -18.5811 -18.5811 -18.2105 -18.2105 -18.1889 -18.1889 1.9629 1.9629 6.1194 6.1194 7.0075 7.0075 7.5151 7.5151 7.5243 7.5243 k = 0.2456-0.1418 0.2005 ( 1587 PWs) bands (ev): -37.3694 -37.3694 -18.5831 -18.5831 -18.2131 -18.2131 -18.1903 -18.1903 2.0460 2.0460 6.0740 6.0740 6.9454 6.9454 7.5533 7.5533 7.5627 7.5627 k = 0.2544-0.1469 0.2077 ( 1587 PWs) bands (ev): -37.3690 -37.3690 -18.5850 -18.5850 -18.2155 -18.2155 -18.1915 -18.1915 2.1313 2.1313 6.0293 6.0293 6.8833 6.8833 7.5932 7.5932 7.6028 7.6028 k = 0.2632-0.1519 0.2149 ( 1571 PWs) bands (ev): -37.3686 -37.3686 -18.5867 -18.5867 -18.2178 -18.2178 -18.1927 -18.1927 2.2186 2.2186 5.9855 5.9855 6.8214 6.8214 7.6347 7.6347 7.6445 7.6445 k = 0.2719-0.1570 0.2220 ( 1571 PWs) bands (ev): -37.3682 -37.3682 -18.5885 -18.5885 -18.2202 -18.2202 -18.1939 -18.1939 2.3077 2.3077 5.9425 5.9425 6.7596 6.7596 7.6776 7.6776 7.6876 7.6876 k = 0.2807-0.1621 0.2292 ( 1571 PWs) bands (ev): -37.3678 -37.3678 -18.5903 -18.5903 -18.2226 -18.2226 -18.1951 -18.1951 2.3985 2.3985 5.9005 5.9005 6.6982 6.6982 7.7219 7.7219 7.7321 7.7321 k = 0.2895-0.1671 0.2364 ( 1572 PWs) bands (ev): -37.3674 -37.3674 -18.5922 -18.5922 -18.2249 -18.2249 -18.1963 -18.1963 2.4908 2.4908 5.8596 5.8596 6.6373 6.6373 7.7677 7.7677 7.7780 7.7780 k = 0.2982-0.1722 0.2435 ( 1572 PWs) bands (ev): -37.3670 -37.3670 -18.5939 -18.5939 -18.2272 -18.2272 -18.1975 -18.1975 2.5846 2.5846 5.8198 5.8198 6.5772 6.5772 7.8148 7.8148 7.8253 7.8253 k = 0.3070-0.1773 0.2507 ( 1572 PWs) bands (ev): -37.3666 -37.3666 -18.5957 -18.5957 -18.2294 -18.2294 -18.1986 -18.1986 2.6796 2.6796 5.7812 5.7812 6.5178 6.5178 7.8632 7.8632 7.8739 7.8739 k = 0.3158-0.1823 0.2578 ( 1572 PWs) bands (ev): -37.3662 -37.3662 -18.5974 -18.5974 -18.2316 -18.2316 -18.1998 -18.1998 2.7756 2.7756 5.7439 5.7439 6.4592 6.4592 7.9130 7.9130 7.9238 7.9238 k = 0.3246-0.1874 0.2650 ( 1580 PWs) bands (ev): -37.3659 -37.3659 -18.5991 -18.5991 -18.2338 -18.2338 -18.2009 -18.2009 2.8723 2.8723 5.7079 5.7079 6.4017 6.4017 7.9638 7.9638 7.9748 7.9748 k = 0.3333-0.1925 0.2722 ( 1580 PWs) bands (ev): -37.3655 -37.3655 -18.6007 -18.6007 -18.2358 -18.2358 -18.2020 -18.2020 2.9696 2.9696 5.6733 5.6733 6.3452 6.3452 8.0160 8.0160 8.0270 8.0271 k = 0.3421-0.1975 0.2793 ( 1580 PWs) bands (ev): -37.3652 -37.3652 -18.6023 -18.6023 -18.2378 -18.2378 -18.2030 -18.2030 3.0673 3.0673 5.6403 5.6403 6.2899 6.2899 8.0691 8.0692 8.0803 8.0804 k = 0.3509-0.2026 0.2865 ( 1580 PWs) bands (ev): -37.3648 -37.3648 -18.6038 -18.6038 -18.2397 -18.2397 -18.2041 -18.2041 3.1649 3.1649 5.6087 5.6087 6.2357 6.2357 8.1233 8.1233 8.1346 8.1346 k = 0.3596-0.2076 0.2937 ( 1572 PWs) bands (ev): -37.3645 -37.3645 -18.6053 -18.6053 -18.2415 -18.2415 -18.2050 -18.2050 3.2622 3.2622 5.5788 5.5788 6.1829 6.1829 8.1783 8.1783 8.1897 8.1897 k = 0.3684-0.2127 0.3008 ( 1572 PWs) bands (ev): -37.3642 -37.3642 -18.6067 -18.6067 -18.2432 -18.2432 -18.2059 -18.2059 3.3588 3.3588 5.5504 5.5504 6.1313 6.1313 8.2339 8.2339 8.2454 8.2454 k = 0.3772-0.2178 0.3080 ( 1576 PWs) bands (ev): -37.3639 -37.3639 -18.6080 -18.6080 -18.2449 -18.2449 -18.2068 -18.2068 3.4544 3.4544 5.5237 5.5237 6.0811 6.0811 8.2900 8.2900 8.3015 8.3015 k = 0.3860-0.2228 0.3151 ( 1576 PWs) bands (ev): -37.3636 -37.3636 -18.6093 -18.6093 -18.2465 -18.2465 -18.2076 -18.2076 3.5485 3.5485 5.4987 5.4987 6.0323 6.0323 8.3464 8.3464 8.3578 8.3578 k = 0.3947-0.2279 0.3223 ( 1584 PWs) bands (ev): -37.3634 -37.3634 -18.6105 -18.6105 -18.2480 -18.2480 -18.2084 -18.2084 3.6407 3.6407 5.4754 5.4754 5.9850 5.9850 8.4026 8.4026 8.4140 8.4141 k = 0.4035-0.2330 0.3295 ( 1584 PWs) bands (ev): -37.3632 -37.3632 -18.6116 -18.6116 -18.2494 -18.2494 -18.2091 -18.2091 3.7303 3.7303 5.4538 5.4538 5.9393 5.9393 8.4585 8.4585 8.4699 8.4699 k = 0.4123-0.2380 0.3366 ( 1584 PWs) bands (ev): -37.3629 -37.3629 -18.6126 -18.6126 -18.2506 -18.2506 -18.2098 -18.2098 3.8169 3.8169 5.4341 5.4341 5.8953 5.8953 8.5137 8.5137 8.5248 8.5248 k = 0.4211-0.2431 0.3438 ( 1576 PWs) bands (ev): -37.3627 -37.3627 -18.6135 -18.6135 -18.2517 -18.2517 -18.2104 -18.2104 3.8997 3.8997 5.4161 5.4161 5.8532 5.8532 8.5676 8.5676 8.5785 8.5785 k = 0.4298-0.2482 0.3510 ( 1584 PWs) bands (ev): -37.3625 -37.3625 -18.6144 -18.6144 -18.2527 -18.2527 -18.2110 -18.2110 3.9780 3.9780 5.4000 5.4000 5.8133 5.8133 8.6195 8.6195 8.6291 8.6291 k = 0.4386-0.2532 0.3581 ( 1576 PWs) bands (ev): -37.3624 -37.3624 -18.6151 -18.6151 -18.2536 -18.2536 -18.2115 -18.2115 4.0509 4.0509 5.3857 5.3857 5.7758 5.7758 8.6594 8.6594 8.6690 8.6690 k = 0.4474-0.2583 0.3653 ( 1584 PWs) bands (ev): -37.3622 -37.3622 -18.6158 -18.6158 -18.2544 -18.2544 -18.2120 -18.2120 4.1174 4.1174 5.3733 5.3733 5.7413 5.7413 8.6675 8.6675 8.7148 8.7148 k = 0.4561-0.2634 0.3724 ( 1584 PWs) bands (ev): -37.3621 -37.3621 -18.6163 -18.6163 -18.2551 -18.2551 -18.2123 -18.2123 4.1766 4.1766 5.3628 5.3628 5.7102 5.7102 8.6736 8.6736 8.7564 8.7564 k = 0.4649-0.2684 0.3796 ( 1584 PWs) bands (ev): -37.3620 -37.3620 -18.6168 -18.6168 -18.2557 -18.2557 -18.2126 -18.2126 4.2272 4.2272 5.3542 5.3542 5.6832 5.6832 8.6785 8.6785 8.7926 8.7926 k = 0.4737-0.2735 0.3868 ( 1588 PWs) bands (ev): -37.3619 -37.3619 -18.6172 -18.6172 -18.2561 -18.2561 -18.2129 -18.2129 4.2682 4.2682 5.3475 5.3475 5.6610 5.6610 8.6823 8.6823 8.8222 8.8222 k = 0.4825-0.2785 0.3939 ( 1588 PWs) bands (ev): -37.3619 -37.3619 -18.6174 -18.6174 -18.2565 -18.2565 -18.2130 -18.2130 4.2984 4.2984 5.3426 5.3426 5.6445 5.6445 8.6850 8.6851 8.8443 8.8443 k = 0.4912-0.2836 0.4011 ( 1588 PWs) bands (ev): -37.3619 -37.3619 -18.6176 -18.6176 -18.2566 -18.2566 -18.2131 -18.2131 4.3170 4.3170 5.3398 5.3398 5.6343 5.6343 8.6866 8.6867 8.8580 8.8580 k = 0.5000-0.2887 0.4082 ( 1588 PWs) bands (ev): -37.3618 -37.3618 -18.6177 -18.6177 -18.2567 -18.2567 -18.2132 -18.2132 4.3232 4.3232 5.3388 5.3388 5.6308 5.6308 8.6872 8.6872 8.8626 8.8627 k = 0.5000-0.2887 0.4082 ( 1588 PWs) bands (ev): -37.3618 -37.3618 -18.6177 -18.6177 -18.2567 -18.2567 -18.2132 -18.2132 4.3232 4.3232 5.3388 5.3388 5.6308 5.6308 8.6872 8.6872 8.8626 8.8628 k = 0.5000-0.2787 0.4153 ( 1588 PWs) bands (ev): -37.3618 -37.3618 -18.6176 -18.6176 -18.2567 -18.2567 -18.2132 -18.2132 4.3246 4.3246 5.3388 5.3388 5.6304 5.6304 8.6835 8.6835 8.8637 8.8652 k = 0.5000-0.2688 0.4223 ( 1584 PWs) bands (ev): -37.3618 -37.3618 -18.6176 -18.6176 -18.2566 -18.2566 -18.2132 -18.2132 4.3287 4.3287 5.3390 5.3390 5.6290 5.6290 8.6723 8.6723 8.8648 8.8649 k = 0.5000-0.2588 0.4294 ( 1582 PWs) bands (ev): -37.3618 -37.3618 -18.6176 -18.6176 -18.2565 -18.2565 -18.2134 -18.2134 4.3355 4.3355 5.3392 5.3392 5.6267 5.6267 8.6535 8.6535 8.8660 8.8662 k = 0.5000-0.2489 0.4364 ( 1582 PWs) bands (ev): -37.3618 -37.3618 -18.6175 -18.6175 -18.2564 -18.2564 -18.2135 -18.2135 4.3450 4.3450 5.3394 5.3394 5.6236 5.6236 8.6273 8.6273 8.8667 8.8668 k = 0.5000-0.2389 0.4434 ( 1578 PWs) bands (ev): -37.3618 -37.3618 -18.6175 -18.6175 -18.2562 -18.2562 -18.2137 -18.2137 4.3571 4.3571 5.3397 5.3397 5.6196 5.6196 8.5937 8.5937 8.8671 8.8672 k = 0.5000-0.2289 0.4505 ( 1568 PWs) bands (ev): -37.3618 -37.3618 -18.6173 -18.6173 -18.2560 -18.2560 -18.2140 -18.2140 4.3718 4.3718 5.3402 5.3402 5.6148 5.6148 8.5528 8.5528 8.8674 8.8675 k = 0.5000-0.2190 0.4575 ( 1568 PWs) bands (ev): -37.3618 -37.3618 -18.6173 -18.6173 -18.2557 -18.2557 -18.2143 -18.2143 4.3891 4.3891 5.3407 5.3407 5.6093 5.6093 8.5049 8.5049 8.8676 8.8677 k = 0.5000-0.2090 0.4646 ( 1568 PWs) bands (ev): -37.3618 -37.3618 -18.6172 -18.6172 -18.2555 -18.2555 -18.2147 -18.2147 4.4087 4.4087 5.3414 5.3414 5.6030 5.6030 8.4503 8.4503 8.8678 8.8679 k = 0.5000-0.1991 0.4716 ( 1568 PWs) bands (ev): -37.3618 -37.3618 -18.6171 -18.6171 -18.2552 -18.2552 -18.2151 -18.2151 4.4307 4.4307 5.3421 5.3421 5.5961 5.5961 8.3898 8.3898 8.8679 8.8679 k = 0.5000-0.1891 0.4786 ( 1572 PWs) bands (ev): -37.3618 -37.3618 -18.6171 -18.6171 -18.2549 -18.2549 -18.2156 -18.2156 4.4550 4.4550 5.3430 5.3430 5.5886 5.5886 8.3238 8.3238 8.8680 8.8680 k = 0.5000-0.1792 0.4857 ( 1568 PWs) bands (ev): -37.3618 -37.3618 -18.6169 -18.6169 -18.2545 -18.2545 -18.2161 -18.2161 4.4813 4.4813 5.3441 5.3441 5.5806 5.5806 8.2533 8.2533 8.8682 8.8682 k = 0.5000-0.1692 0.4927 ( 1568 PWs) bands (ev): -37.3618 -37.3618 -18.6168 -18.6168 -18.2541 -18.2541 -18.2166 -18.2166 4.5096 4.5096 5.3454 5.3454 5.5721 5.5721 8.1791 8.1791 8.8683 8.8683 k = 0.5000-0.1593 0.4998 ( 1572 PWs) bands (ev): -37.3618 -37.3618 -18.6168 -18.6168 -18.2537 -18.2537 -18.2172 -18.2172 4.5396 4.5396 5.3469 5.3469 5.5632 5.5632 8.1021 8.1021 8.8684 8.8684 k = 0.5000-0.1493 0.5068 ( 1572 PWs) bands (ev): -37.3618 -37.3618 -18.6167 -18.6167 -18.2533 -18.2533 -18.2178 -18.2178 4.5711 4.5711 5.3486 5.3486 5.5539 5.5539 8.0232 8.0232 8.8685 8.8686 k = 0.5000-0.1394 0.5138 ( 1576 PWs) bands (ev): -37.3618 -37.3618 -18.6166 -18.6166 -18.2529 -18.2529 -18.2184 -18.2184 4.6039 4.6039 5.3505 5.3505 5.5445 5.5445 7.9433 7.9433 8.8686 8.8686 k = 0.5000-0.1294 0.5209 ( 1570 PWs) bands (ev): -37.3618 -37.3618 -18.6165 -18.6165 -18.2524 -18.2524 -18.2190 -18.2190 4.6378 4.6378 5.3528 5.3528 5.5348 5.5348 7.8634 7.8634 8.8687 8.8687 k = 0.5000-0.1195 0.5279 ( 1570 PWs) bands (ev): -37.3618 -37.3618 -18.6164 -18.6164 -18.2519 -18.2519 -18.2196 -18.2196 4.6723 4.6723 5.3554 5.3554 5.5250 5.5250 7.7842 7.7842 8.8688 8.8688 k = 0.5000-0.1095 0.5349 ( 1570 PWs) bands (ev): -37.3618 -37.3618 -18.6163 -18.6163 -18.2514 -18.2514 -18.2202 -18.2202 4.7071 4.7071 5.3583 5.3583 5.5151 5.5151 7.7067 7.7067 8.8689 8.8689 k = 0.5000-0.0995 0.5420 ( 1574 PWs) bands (ev): -37.3618 -37.3618 -18.6162 -18.6162 -18.2510 -18.2510 -18.2209 -18.2209 4.7419 4.7419 5.3616 5.3616 5.5052 5.5052 7.6317 7.6317 8.8689 8.8690 k = 0.5000-0.0896 0.5490 ( 1578 PWs) bands (ev): -37.3618 -37.3618 -18.6161 -18.6161 -18.2505 -18.2505 -18.2215 -18.2215 4.7760 4.7760 5.3651 5.3651 5.4954 5.4954 7.5601 7.5601 8.8691 8.8691 k = 0.5000-0.0796 0.5561 ( 1574 PWs) bands (ev): -37.3618 -37.3618 -18.6160 -18.6160 -18.2501 -18.2501 -18.2221 -18.2221 4.8090 4.8090 5.3691 5.3691 5.4857 5.4857 7.4928 7.4928 8.8692 8.8692 k = 0.5000-0.0697 0.5631 ( 1574 PWs) bands (ev): -37.3618 -37.3618 -18.6160 -18.6160 -18.2496 -18.2496 -18.2226 -18.2226 4.8404 4.8404 5.3734 5.3734 5.4761 5.4761 7.4307 7.4307 8.8693 8.8693 k = 0.5000-0.0597 0.5701 ( 1572 PWs) bands (ev): -37.3618 -37.3618 -18.6159 -18.6159 -18.2492 -18.2492 -18.2231 -18.2231 4.8694 4.8694 5.3781 5.3781 5.4667 5.4667 7.3745 7.3745 8.8694 8.8694 k = 0.5000-0.0498 0.5772 ( 1572 PWs) bands (ev): -37.3618 -37.3618 -18.6158 -18.6158 -18.2489 -18.2489 -18.2236 -18.2236 4.8954 4.8954 5.3832 5.3832 5.4576 5.4576 7.3251 7.3251 8.8694 8.8694 k = 0.5000-0.0398 0.5842 ( 1576 PWs) bands (ev): -37.3618 -37.3618 -18.6158 -18.6158 -18.2486 -18.2486 -18.2240 -18.2240 4.9179 4.9179 5.3886 5.3886 5.4488 5.4488 7.2834 7.2834 8.8695 8.8695 k = 0.5000-0.0299 0.5913 ( 1568 PWs) bands (ev): -37.3618 -37.3618 -18.6157 -18.6157 -18.2483 -18.2483 -18.2242 -18.2242 4.9361 4.9361 5.3944 5.3944 5.4404 5.4404 7.2501 7.2501 8.8695 8.8695 k = 0.5000-0.0199 0.5983 ( 1564 PWs) bands (ev): -37.3618 -37.3618 -18.6157 -18.6157 -18.2481 -18.2481 -18.2244 -18.2244 4.9496 4.9496 5.4004 5.4004 5.4326 5.4326 7.2258 7.2258 8.8696 8.8696 k = 0.5000-0.0100 0.6053 ( 1564 PWs) bands (ev): -37.3618 -37.3618 -18.6156 -18.6156 -18.2480 -18.2480 -18.2246 -18.2246 4.9578 4.9578 5.4062 5.4062 5.4256 5.4256 7.2109 7.2109 8.8696 8.8696 k = 0.5000-0.0000 0.6124 ( 1564 PWs) bands (ev): -37.3618 -37.3618 -18.6156 -18.6156 -18.2479 -18.2479 -18.2246 -18.2246 4.9606 4.9606 5.4094 5.4094 5.4220 5.4220 7.2060 7.2060 8.8696 8.8696 k = 0.5000-0.0000 0.6124 ( 1564 PWs) bands (ev): -37.3618 -37.3618 -18.6156 -18.6156 -18.2479 -18.2479 -18.2246 -18.2246 4.9606 4.9606 5.4094 5.4094 5.4220 5.4220 7.2060 7.2060 8.8696 8.8696 k = 0.4938 0.0108 0.6124 ( 1564 PWs) bands (ev): -37.3618 -37.3618 -18.6156 -18.6156 -18.2479 -18.2479 -18.2246 -18.2246 4.9581 4.9581 5.4070 5.4070 5.4241 5.4241 7.2101 7.2101 8.8676 8.8676 k = 0.4875 0.0217 0.6124 ( 1568 PWs) bands (ev): -37.3618 -37.3618 -18.6156 -18.6156 -18.2480 -18.2480 -18.2244 -18.2244 4.9514 4.9514 5.4005 5.4005 5.4290 5.4290 7.2224 7.2224 8.8615 8.8615 k = 0.4813 0.0325 0.6124 ( 1570 PWs) bands (ev): -37.3618 -37.3618 -18.6156 -18.6156 -18.2482 -18.2482 -18.2242 -18.2242 4.9418 4.9418 5.3910 5.3910 5.4350 5.4350 7.2423 7.2423 8.8517 8.8517 k = 0.4750 0.0433 0.6124 ( 1570 PWs) bands (ev): -37.3618 -37.3618 -18.6156 -18.6156 -18.2484 -18.2484 -18.2238 -18.2238 4.9302 4.9302 5.3786 5.3786 5.4417 5.4417 7.2694 7.2694 8.8387 8.8387 k = 0.4688 0.0541 0.6124 ( 1572 PWs) bands (ev): -37.3619 -37.3619 -18.6156 -18.6156 -18.2486 -18.2486 -18.2234 -18.2234 4.9174 4.9174 5.3636 5.3636 5.4487 5.4487 7.3026 7.3026 8.8229 8.8229 k = 0.4625 0.0650 0.6124 ( 1570 PWs) bands (ev): -37.3619 -37.3619 -18.6155 -18.6155 -18.2489 -18.2489 -18.2229 -18.2229 4.9040 4.9040 5.3465 5.3465 5.4559 5.4559 7.3413 7.3413 8.8051 8.8051 k = 0.4562 0.0758 0.6124 ( 1576 PWs) bands (ev): -37.3619 -37.3619 -18.6155 -18.6155 -18.2492 -18.2492 -18.2223 -18.2223 4.8903 4.8903 5.3278 5.3278 5.4632 5.4632 7.3845 7.3845 8.7857 8.7857 k = 0.4500 0.0866 0.6124 ( 1579 PWs) bands (ev): -37.3619 -37.3619 -18.6155 -18.6155 -18.2495 -18.2495 -18.2218 -18.2218 4.8769 4.8769 5.3080 5.3080 5.4705 5.4705 7.4312 7.4312 8.7654 8.7654 k = 0.4437 0.0974 0.6124 ( 1578 PWs) bands (ev): -37.3620 -37.3620 -18.6154 -18.6154 -18.2498 -18.2498 -18.2212 -18.2212 4.8639 4.8639 5.2879 5.2879 5.4777 5.4777 7.4805 7.4805 8.7448 8.7448 k = 0.4375 0.1083 0.6124 ( 1571 PWs) bands (ev): -37.3620 -37.3620 -18.6153 -18.6153 -18.2500 -18.2500 -18.2205 -18.2205 4.8516 4.8516 5.2679 5.2679 5.4846 5.4846 7.5316 7.5316 8.7245 8.7245 k = 0.4313 0.1191 0.6124 ( 1572 PWs) bands (ev): -37.3620 -37.3620 -18.6153 -18.6153 -18.2503 -18.2503 -18.2200 -18.2200 4.8400 4.8400 5.2484 5.2484 5.4912 5.4912 7.5835 7.5835 8.7049 8.7049 k = 0.4250 0.1299 0.6124 ( 1568 PWs) bands (ev): -37.3620 -37.3620 -18.6152 -18.6152 -18.2506 -18.2506 -18.2194 -18.2194 4.8293 4.8293 5.2299 5.2299 5.4974 5.4974 7.6354 7.6354 8.6864 8.6864 k = 0.4188 0.1407 0.6124 ( 1570 PWs) bands (ev): -37.3620 -37.3620 -18.6152 -18.6152 -18.2509 -18.2509 -18.2189 -18.2189 4.8197 4.8197 5.2128 5.2128 5.5031 5.5031 7.6862 7.6862 8.6693 8.6693 k = 0.4125 0.1516 0.6124 ( 1564 PWs) bands (ev): -37.3620 -37.3620 -18.6152 -18.6152 -18.2511 -18.2511 -18.2184 -18.2184 4.8112 4.8112 5.1975 5.1975 5.5082 5.5082 7.7349 7.7349 8.6540 8.6540 k = 0.4062 0.1624 0.6124 ( 1564 PWs) bands (ev): -37.3621 -37.3621 -18.6151 -18.6151 -18.2513 -18.2513 -18.2180 -18.2180 4.8039 4.8039 5.1840 5.1840 5.5127 5.5127 7.7802 7.7802 8.6406 8.6406 k = 0.4000 0.1732 0.6124 ( 1566 PWs) bands (ev): -37.3621 -37.3621 -18.6151 -18.6151 -18.2514 -18.2514 -18.2177 -18.2177 4.7979 4.7979 5.1728 5.1728 5.5164 5.5164 7.8205 7.8205 8.6294 8.6294 k = 0.3937 0.1840 0.6124 ( 1569 PWs) bands (ev): -37.3621 -37.3621 -18.6151 -18.6151 -18.2516 -18.2516 -18.2174 -18.2174 4.7932 4.7932 5.1638 5.1638 5.5194 5.5194 7.8545 7.8545 8.6205 8.6205 k = 0.3875 0.1949 0.6124 ( 1569 PWs) bands (ev): -37.3621 -37.3621 -18.6151 -18.6151 -18.2517 -18.2517 -18.2172 -18.2172 4.7897 4.7897 5.1573 5.1573 5.5215 5.5215 7.8805 7.8805 8.6141 8.6141 k = 0.3812 0.2057 0.6124 ( 1568 PWs) bands (ev): -37.3621 -37.3621 -18.6151 -18.6151 -18.2517 -18.2517 -18.2171 -18.2171 4.7877 4.7877 5.1534 5.1534 5.5228 5.5228 7.8968 7.8968 8.6103 8.6103 k = 0.3750 0.2165 0.6124 ( 1568 PWs) bands (ev): -37.3621 -37.3621 -18.6151 -18.6151 -18.2517 -18.2517 -18.2171 -18.2171 4.7870 4.7870 5.1521 5.1521 5.5232 5.5232 7.9023 7.9023 8.6090 8.6090 k = 0.3750 0.2165 0.6124 ( 1568 PWs) bands (ev): -37.3621 -37.3621 -18.6151 -18.6151 -18.2517 -18.2517 -18.2171 -18.2171 4.7870 4.7870 5.1521 5.1521 5.5232 5.5232 7.9023 7.9023 8.6090 8.6090 k = 0.3688 0.2129 0.6022 ( 1568 PWs) bands (ev): -37.3622 -37.3622 -18.6148 -18.6148 -18.2515 -18.2515 -18.2168 -18.2168 4.7989 4.7989 5.1389 5.1389 5.5195 5.5195 7.8598 7.8598 8.5834 8.5834 k = 0.3625 0.2093 0.5920 ( 1564 PWs) bands (ev): -37.3622 -37.3622 -18.6145 -18.6145 -18.2512 -18.2512 -18.2165 -18.2165 4.7922 4.7922 5.1402 5.1402 5.5167 5.5167 7.8190 7.8190 8.5569 8.5569 k = 0.3563 0.2057 0.5818 ( 1564 PWs) bands (ev): -37.3623 -37.3623 -18.6141 -18.6141 -18.2509 -18.2509 -18.2161 -18.2161 4.7646 4.7646 5.1581 5.1581 5.5149 5.5149 7.7798 7.7798 8.5294 8.5294 k = 0.3500 0.2021 0.5715 ( 1560 PWs) bands (ev): -37.3624 -37.3624 -18.6137 -18.6137 -18.2506 -18.2506 -18.2155 -18.2155 4.7190 4.7190 5.1902 5.1902 5.5142 5.5142 7.7424 7.7424 8.5009 8.5009 k = 0.3438 0.1985 0.5613 ( 1560 PWs) bands (ev): -37.3625 -37.3625 -18.6133 -18.6133 -18.2503 -18.2503 -18.2149 -18.2149 4.6597 4.6597 5.2320 5.2320 5.5147 5.5147 7.7069 7.7069 8.4715 8.4715 k = 0.3375 0.1949 0.5511 ( 1568 PWs) bands (ev): -37.3626 -37.3626 -18.6129 -18.6129 -18.2500 -18.2500 -18.2143 -18.2143 4.5902 4.5902 5.2804 5.2804 5.5163 5.5163 7.6733 7.6733 8.4412 8.4412 k = 0.3312 0.1912 0.5409 ( 1568 PWs) bands (ev): -37.3628 -37.3628 -18.6124 -18.6124 -18.2497 -18.2497 -18.2135 -18.2135 4.5130 4.5130 5.3333 5.3333 5.5193 5.5193 7.6417 7.6417 8.4101 8.4101 k = 0.3250 0.1876 0.5307 ( 1566 PWs) bands (ev): -37.3629 -37.3629 -18.6119 -18.6119 -18.2493 -18.2493 -18.2127 -18.2127 4.4297 4.4297 5.3894 5.3894 5.5236 5.5236 7.6122 7.6122 8.3782 8.3782 k = 0.3187 0.1840 0.5205 ( 1558 PWs) bands (ev): -37.3630 -37.3630 -18.6113 -18.6113 -18.2488 -18.2488 -18.2117 -18.2117 4.3415 4.3415 5.4479 5.4479 5.5294 5.5294 7.5848 7.5848 8.3457 8.3457 k = 0.3125 0.1804 0.5103 ( 1558 PWs) bands (ev): -37.3632 -37.3632 -18.6106 -18.6106 -18.2483 -18.2483 -18.2107 -18.2107 4.2491 4.2491 5.5081 5.5081 5.5367 5.5367 7.5593 7.5593 8.3124 8.3125 k = 0.3063 0.1768 0.5001 ( 1560 PWs) bands (ev): -37.3634 -37.3634 -18.6100 -18.6100 -18.2478 -18.2478 -18.2097 -18.2097 4.1534 4.1534 5.5453 5.5453 5.5700 5.5700 7.5360 7.5360 8.2786 8.2786 k = 0.3000 0.1732 0.4899 ( 1564 PWs) bands (ev): -37.3635 -37.3635 -18.6093 -18.6093 -18.2471 -18.2471 -18.2086 -18.2086 4.0551 4.0551 5.5556 5.5556 5.6329 5.6329 7.5148 7.5148 8.2441 8.2441 k = 0.2938 0.1696 0.4797 ( 1558 PWs) bands (ev): -37.3637 -37.3637 -18.6085 -18.6085 -18.2464 -18.2464 -18.2075 -18.2075 3.9545 3.9545 5.5674 5.5674 5.6967 5.6967 7.4958 7.4958 8.2092 8.2092 k = 0.2875 0.1660 0.4695 ( 1562 PWs) bands (ev): -37.3640 -37.3640 -18.6077 -18.6077 -18.2456 -18.2456 -18.2063 -18.2063 3.8523 3.8523 5.5808 5.5808 5.7611 5.7611 7.4789 7.4789 8.1738 8.1738 k = 0.2812 0.1624 0.4593 ( 1558 PWs) bands (ev): -37.3642 -37.3642 -18.6067 -18.6067 -18.2447 -18.2447 -18.2051 -18.2051 3.7488 3.7488 5.5959 5.5959 5.8261 5.8261 7.4642 7.4642 8.1380 8.1380 k = 0.2750 0.1588 0.4491 ( 1558 PWs) bands (ev): -37.3644 -37.3644 -18.6058 -18.6058 -18.2438 -18.2438 -18.2039 -18.2039 3.6444 3.6444 5.6125 5.6125 5.8913 5.8913 7.4516 7.4516 8.1019 8.1019 k = 0.2687 0.1552 0.4389 ( 1558 PWs) bands (ev): -37.3647 -37.3647 -18.6047 -18.6047 -18.2427 -18.2427 -18.2027 -18.2027 3.5396 3.5396 5.6309 5.6309 5.9567 5.9567 7.4412 7.4412 8.0655 8.0655 k = 0.2625 0.1516 0.4287 ( 1558 PWs) bands (ev): -37.3649 -37.3649 -18.6037 -18.6037 -18.2416 -18.2416 -18.2014 -18.2014 3.4345 3.4345 5.6508 5.6508 6.0220 6.0220 7.4329 7.4329 8.0289 8.0289 k = 0.2562 0.1479 0.4185 ( 1558 PWs) bands (ev): -37.3652 -37.3652 -18.6025 -18.6025 -18.2403 -18.2403 -18.2001 -18.2001 3.3295 3.3295 5.6725 5.6725 6.0871 6.0871 7.4266 7.4266 7.9922 7.9922 k = 0.2500 0.1443 0.4082 ( 1564 PWs) bands (ev): -37.3655 -37.3655 -18.6013 -18.6013 -18.2391 -18.2391 -18.1989 -18.1989 3.2248 3.2248 5.6957 5.6957 6.1517 6.1517 7.4225 7.4225 7.9554 7.9554 k = 0.2437 0.1407 0.3980 ( 1560 PWs) bands (ev): -37.3658 -37.3658 -18.6000 -18.6000 -18.2376 -18.2376 -18.1976 -18.1976 3.1208 3.1208 5.7207 5.7207 6.2159 6.2159 7.4204 7.4204 7.9186 7.9186 k = 0.2375 0.1371 0.3878 ( 1560 PWs) bands (ev): -37.3661 -37.3661 -18.5987 -18.5987 -18.2361 -18.2361 -18.1963 -18.1963 3.0175 3.0175 5.7472 5.7472 6.2792 6.2792 7.4203 7.4203 7.8818 7.8818 k = 0.2313 0.1335 0.3776 ( 1560 PWs) bands (ev): -37.3664 -37.3664 -18.5973 -18.5973 -18.2345 -18.2345 -18.1950 -18.1950 2.9151 2.9151 5.7753 5.7753 6.3416 6.3416 7.4222 7.4222 7.8452 7.8452 k = 0.2250 0.1299 0.3674 ( 1560 PWs) bands (ev): -37.3667 -37.3667 -18.5959 -18.5959 -18.2327 -18.2327 -18.1938 -18.1938 2.8140 2.8140 5.8051 5.8051 6.4029 6.4029 7.4261 7.4261 7.8086 7.8087 k = 0.2188 0.1263 0.3572 ( 1556 PWs) bands (ev): -37.3671 -37.3671 -18.5944 -18.5944 -18.2309 -18.2309 -18.1925 -18.1925 2.7142 2.7142 5.8363 5.8363 6.4628 6.4628 7.4319 7.4319 7.7724 7.7724 k = 0.2125 0.1227 0.3470 ( 1554 PWs) bands (ev): -37.3674 -37.3674 -18.5928 -18.5928 -18.2290 -18.2290 -18.1913 -18.1913 2.6158 2.6158 5.8691 5.8691 6.5213 6.5213 7.4395 7.4395 7.7364 7.7364 k = 0.2062 0.1191 0.3368 ( 1558 PWs) bands (ev): -37.3678 -37.3678 -18.5912 -18.5912 -18.2271 -18.2271 -18.1901 -18.1901 2.5191 2.5191 5.9033 5.9033 6.5780 6.5780 7.4489 7.4489 7.7008 7.7008 k = 0.2000 0.1155 0.3266 ( 1554 PWs) bands (ev): -37.3681 -37.3681 -18.5896 -18.5896 -18.2250 -18.2250 -18.1889 -18.1889 2.4241 2.4241 5.9389 5.9389 6.6328 6.6328 7.4600 7.4600 7.6656 7.6656 k = 0.1938 0.1119 0.3164 ( 1554 PWs) bands (ev): -37.3685 -37.3685 -18.5879 -18.5879 -18.2229 -18.2229 -18.1877 -18.1877 2.3309 2.3309 5.9758 5.9758 6.6856 6.6856 7.4728 7.4728 7.6308 7.6308 k = 0.1875 0.1083 0.3062 ( 1554 PWs) bands (ev): -37.3689 -37.3689 -18.5862 -18.5862 -18.2208 -18.2208 -18.1865 -18.1865 2.2398 2.2398 6.0139 6.0139 6.7360 6.7360 7.4872 7.4872 7.5966 7.5966 k = 0.1812 0.1046 0.2960 ( 1558 PWs) bands (ev): -37.3692 -37.3692 -18.5845 -18.5845 -18.2186 -18.2186 -18.1854 -18.1854 2.1507 2.1507 6.0533 6.0533 6.7838 6.7838 7.5029 7.5029 7.5631 7.5631 k = 0.1750 0.1010 0.2858 ( 1558 PWs) bands (ev): -37.3696 -37.3696 -18.5828 -18.5828 -18.2163 -18.2163 -18.1843 -18.1843 2.0638 2.0638 6.0937 6.0937 6.8290 6.8290 7.5192 7.5192 7.5310 7.5310 k = 0.1688 0.0974 0.2756 ( 1558 PWs) bands (ev): -37.3700 -37.3700 -18.5810 -18.5810 -18.2140 -18.2140 -18.1832 -18.1832 1.9791 1.9791 6.1351 6.1351 6.8712 6.8712 7.4972 7.4972 7.5393 7.5393 k = 0.1625 0.0938 0.2654 ( 1558 PWs) bands (ev): -37.3704 -37.3704 -18.5793 -18.5793 -18.2117 -18.2117 -18.1822 -18.1822 1.8969 1.8969 6.1773 6.1773 6.9103 6.9103 7.4657 7.4657 7.5590 7.5590 k = 0.1562 0.0902 0.2552 ( 1558 PWs) bands (ev): -37.3707 -37.3707 -18.5775 -18.5775 -18.2093 -18.2093 -18.1812 -18.1812 1.8170 1.8170 6.2204 6.2204 6.9461 6.9461 7.4349 7.4349 7.5799 7.5799 k = 0.1500 0.0866 0.2449 ( 1558 PWs) bands (ev): -37.3711 -37.3711 -18.5758 -18.5758 -18.2069 -18.2069 -18.1802 -18.1802 1.7397 1.7397 6.2640 6.2640 6.9784 6.9784 7.4049 7.4049 7.6019 7.6019 k = 0.1437 0.0830 0.2347 ( 1558 PWs) bands (ev): -37.3715 -37.3715 -18.5740 -18.5740 -18.2045 -18.2045 -18.1793 -18.1793 1.6650 1.6650 6.3082 6.3082 7.0070 7.0070 7.3758 7.3758 7.6247 7.6247 k = 0.1375 0.0794 0.2245 ( 1554 PWs) bands (ev): -37.3719 -37.3719 -18.5723 -18.5723 -18.2021 -18.2021 -18.1783 -18.1783 1.5929 1.5929 6.3528 6.3528 7.0319 7.0319 7.3477 7.3477 7.6484 7.6484 k = 0.1313 0.0758 0.2143 ( 1552 PWs) bands (ev): -37.3722 -37.3722 -18.5706 -18.5706 -18.1996 -18.1996 -18.1775 -18.1775 1.5236 1.5236 6.3975 6.3975 7.0530 7.0530 7.3204 7.3204 7.6726 7.6726 k = 0.1250 0.0722 0.2041 ( 1552 PWs) bands (ev): -37.3726 -37.3726 -18.5690 -18.5690 -18.1973 -18.1973 -18.1766 -18.1766 1.4571 1.4571 6.4423 6.4423 7.0702 7.0702 7.2942 7.2942 7.6973 7.6973 k = 0.1187 0.0686 0.1939 ( 1552 PWs) bands (ev): -37.3729 -37.3729 -18.5674 -18.5674 -18.1949 -18.1949 -18.1758 -18.1758 1.3934 1.3934 6.4869 6.4869 7.0836 7.0836 7.2690 7.2690 7.7223 7.7223 k = 0.1125 0.0650 0.1837 ( 1550 PWs) bands (ev): -37.3733 -37.3733 -18.5658 -18.5658 -18.1926 -18.1926 -18.1751 -18.1751 1.3327 1.3327 6.5313 6.5313 7.0934 7.0934 7.2449 7.2449 7.7475 7.7475 k = 0.1062 0.0613 0.1735 ( 1550 PWs) bands (ev): -37.3736 -37.3736 -18.5643 -18.5643 -18.1903 -18.1903 -18.1744 -18.1744 1.2749 1.2749 6.5751 6.5751 7.0997 7.0997 7.2219 7.2219 7.7727 7.7727 k = 0.1000 0.0577 0.1633 ( 1550 PWs) bands (ev): -37.3739 -37.3739 -18.5628 -18.5628 -18.1881 -18.1881 -18.1737 -18.1737 1.2201 1.2201 6.6181 6.6181 7.1028 7.1028 7.2000 7.2000 7.7977 7.7977 k = 0.0938 0.0541 0.1531 ( 1546 PWs) bands (ev): -37.3742 -37.3742 -18.5614 -18.5614 -18.1859 -18.1859 -18.1730 -18.1730 1.1684 1.1684 6.6603 6.6603 7.1031 7.1031 7.1793 7.1793 7.8225 7.8225 k = 0.0875 0.0505 0.1429 ( 1546 PWs) bands (ev): -37.3745 -37.3745 -18.5601 -18.5601 -18.1839 -18.1839 -18.1724 -18.1724 1.1198 1.1198 6.7012 6.7012 7.1009 7.1009 7.1599 7.1599 7.8467 7.8467 k = 0.0813 0.0469 0.1327 ( 1544 PWs) bands (ev): -37.3747 -37.3747 -18.5588 -18.5588 -18.1819 -18.1819 -18.1719 -18.1719 1.0744 1.0744 6.7407 6.7407 7.0968 7.0968 7.1417 7.1417 7.8702 7.8703 k = 0.0750 0.0433 0.1225 ( 1548 PWs) bands (ev): -37.3750 -37.3750 -18.5577 -18.5577 -18.1800 -18.1800 -18.1714 -18.1714 1.0322 1.0322 6.7785 6.7785 7.0910 7.0910 7.1247 7.1247 7.8929 7.8929 k = 0.0688 0.0397 0.1123 ( 1548 PWs) bands (ev): -37.3753 -37.3753 -18.5566 -18.5566 -18.1783 -18.1783 -18.1709 -18.1709 0.9932 0.9932 6.8144 6.8144 7.0840 7.0840 7.1091 7.1091 7.9146 7.9147 k = 0.0625 0.0361 0.1021 ( 1548 PWs) bands (ev): -37.3755 -37.3755 -18.5556 -18.5556 -18.1766 -18.1766 -18.1704 -18.1704 0.9575 0.9575 6.8482 6.8482 7.0762 7.0762 7.0948 7.0949 7.9351 7.9352 k = 0.0563 0.0325 0.0919 ( 1532 PWs) bands (ev): -37.3757 -37.3757 -18.5546 -18.5546 -18.1751 -18.1751 -18.1699 -18.1699 0.9251 0.9251 6.8797 6.8797 7.0682 7.0682 7.0821 7.0821 7.9543 7.9544 k = 0.0500 0.0289 0.0816 ( 1532 PWs) bands (ev): -37.3758 -37.3758 -18.5537 -18.5537 -18.1737 -18.1737 -18.1696 -18.1696 0.8960 0.8960 6.9086 6.9086 7.0599 7.0599 7.0707 7.0707 7.9719 7.9720 k = 0.0437 0.0253 0.0714 ( 1530 PWs) bands (ev): -37.3760 -37.3760 -18.5530 -18.5530 -18.1725 -18.1725 -18.1692 -18.1692 0.8703 0.8703 6.9347 6.9347 7.0518 7.0518 7.0607 7.0607 7.9879 7.9879 k = 0.0375 0.0217 0.0612 ( 1531 PWs) bands (ev): -37.3761 -37.3761 -18.5523 -18.5523 -18.1714 -18.1714 -18.1690 -18.1690 0.8480 0.8480 6.9577 6.9577 7.0442 7.0442 7.0520 7.0520 8.0020 8.0020 k = 0.0312 0.0180 0.0510 ( 1527 PWs) bands (ev): -37.3763 -37.3763 -18.5517 -18.5517 -18.1704 -18.1704 -18.1687 -18.1687 0.8291 0.8291 6.9775 6.9775 7.0374 7.0374 7.0448 7.0448 8.0142 8.0142 k = 0.0250 0.0144 0.0408 ( 1515 PWs) bands (ev): -37.3763 -37.3763 -18.5512 -18.5512 -18.1696 -18.1696 -18.1684 -18.1684 0.8135 0.8135 6.9939 6.9939 7.0318 7.0318 7.0390 7.0390 8.0244 8.0244 k = 0.0187 0.0108 0.0306 ( 1509 PWs) bands (ev): -37.3764 -37.3764 -18.5508 -18.5508 -18.1690 -18.1690 -18.1683 -18.1683 0.8015 0.8015 7.0067 7.0067 7.0272 7.0272 7.0346 7.0346 8.0324 8.0324 k = 0.0125 0.0072 0.0204 ( 1497 PWs) bands (ev): -37.3764 -37.3764 -18.5505 -18.5505 -18.1685 -18.1685 -18.1681 -18.1681 0.7928 0.7928 7.0155 7.0155 7.0239 7.0240 7.0319 7.0319 8.0383 8.0383 k = 0.0063 0.0036 0.0102 ( 1471 PWs) bands (ev): -37.3764 -37.3764 -18.5502 -18.5502 -18.1680 -18.1680 -18.1679 -18.1679 0.7876 0.7876 7.0202 7.0202 7.0221 7.0221 7.0311 7.0311 8.0421 8.0423 k = 0.0000 0.0000 0.0000 ( 1471 PWs) bands (ev): -37.3764 -37.3764 -18.5501 -18.5501 -18.1679 -18.1679 -18.1679 -18.1679 0.7859 0.7859 7.0214 7.0214 7.0214 7.0214 7.0312 7.0312 8.0433 8.0433 k = 0.0000 0.0000 0.0000 ( 1471 PWs) bands (ev): -37.3764 -37.3764 -18.5501 -18.5501 -18.1679 -18.1679 -18.1679 -18.1679 0.7859 0.7859 7.0214 7.0214 7.0214 7.0214 7.0312 7.0312 8.0433 8.0433 k = 0.0102 0.0059 0.0042 ( 1471 PWs) bands (ev): -37.3764 -37.3764 -18.5502 -18.5502 -18.1680 -18.1680 -18.1679 -18.1679 0.7876 0.7876 7.0202 7.0202 7.0221 7.0221 7.0311 7.0311 8.0426 8.0427 k = 0.0204 0.0118 0.0083 ( 1498 PWs) bands (ev): -37.3764 -37.3764 -18.5505 -18.5505 -18.1685 -18.1685 -18.1681 -18.1681 0.7928 0.7928 7.0154 7.0154 7.0240 7.0240 7.0319 7.0319 8.0405 8.0406 k = 0.0306 0.0177 0.0125 ( 1510 PWs) bands (ev): -37.3764 -37.3764 -18.5508 -18.5508 -18.1690 -18.1690 -18.1682 -18.1682 0.8015 0.8015 7.0066 7.0066 7.0272 7.0272 7.0347 7.0347 8.0373 8.0375 k = 0.0408 0.0236 0.0167 ( 1516 PWs) bands (ev): -37.3763 -37.3763 -18.5512 -18.5512 -18.1696 -18.1696 -18.1684 -18.1684 0.8135 0.8135 6.9937 6.9937 7.0319 7.0319 7.0391 7.0391 8.0331 8.0332 k = 0.0510 0.0295 0.0208 ( 1522 PWs) bands (ev): -37.3762 -37.3762 -18.5517 -18.5517 -18.1705 -18.1705 -18.1686 -18.1686 0.8290 0.8290 6.9770 6.9770 7.0378 7.0378 7.0449 7.0449 8.0277 8.0279 k = 0.0612 0.0353 0.0250 ( 1525 PWs) bands (ev): -37.3761 -37.3761 -18.5523 -18.5523 -18.1715 -18.1715 -18.1688 -18.1688 0.8480 0.8480 6.9569 6.9569 7.0447 7.0447 7.0520 7.0520 8.0216 8.0219 k = 0.0714 0.0412 0.0292 ( 1525 PWs) bands (ev): -37.3760 -37.3760 -18.5529 -18.5529 -18.1726 -18.1726 -18.1690 -18.1690 0.8703 0.8703 6.9333 6.9333 7.0528 7.0528 7.0602 7.0602 8.0146 8.0151 k = 0.0816 0.0471 0.0333 ( 1534 PWs) bands (ev): -37.3758 -37.3758 -18.5537 -18.5537 -18.1739 -18.1739 -18.1693 -18.1693 0.8960 0.8960 6.9065 6.9065 7.0617 7.0617 7.0693 7.0693 8.0072 8.0078 k = 0.0918 0.0530 0.0375 ( 1534 PWs) bands (ev): -37.3757 -37.3757 -18.5546 -18.5546 -18.1754 -18.1754 -18.1696 -18.1696 0.9250 0.9250 6.8766 6.8766 7.0715 7.0715 7.0793 7.0793 7.9990 8.0001 k = 0.1020 0.0589 0.0417 ( 1534 PWs) bands (ev): -37.3755 -37.3755 -18.5555 -18.5555 -18.1770 -18.1770 -18.1699 -18.1699 0.9574 0.9574 6.8438 6.8438 7.0818 7.0818 7.0899 7.0899 7.9907 7.9913 k = 0.1122 0.0648 0.0458 ( 1534 PWs) bands (ev): -37.3752 -37.3752 -18.5565 -18.5565 -18.1787 -18.1787 -18.1703 -18.1703 0.9931 0.9931 6.8083 6.8083 7.0925 7.0925 7.1010 7.1010 7.9827 7.9844 k = 0.1224 0.0707 0.0500 ( 1534 PWs) bands (ev): -37.3750 -37.3750 -18.5576 -18.5576 -18.1805 -18.1805 -18.1706 -18.1706 1.0320 1.0320 6.7701 6.7701 7.1034 7.1034 7.1122 7.1122 7.9751 7.9762 k = 0.1327 0.0766 0.0542 ( 1534 PWs) bands (ev): -37.3747 -37.3747 -18.5588 -18.5588 -18.1825 -18.1825 -18.1710 -18.1710 1.0741 1.0741 6.7296 6.7296 7.1142 7.1142 7.1234 7.1234 7.9684 7.9686 k = 0.1429 0.0825 0.0583 ( 1537 PWs) bands (ev): -37.3745 -37.3745 -18.5600 -18.5600 -18.1846 -18.1846 -18.1714 -18.1714 1.1195 1.1195 6.6867 6.6867 7.1246 7.1246 7.1342 7.1342 7.9626 7.9640 k = 0.1531 0.0884 0.0625 ( 1537 PWs) bands (ev): -37.3742 -37.3742 -18.5614 -18.5614 -18.1868 -18.1868 -18.1719 -18.1719 1.1679 1.1679 6.6418 6.6418 7.1343 7.1343 7.1444 7.1444 7.9584 7.9591 k = 0.1633 0.0943 0.0667 ( 1537 PWs) bands (ev): -37.3739 -37.3739 -18.5628 -18.5628 -18.1890 -18.1890 -18.1723 -18.1723 1.2195 1.2195 6.5950 6.5950 7.1430 7.1430 7.1535 7.1535 7.9560 7.9561 k = 0.1735 0.1002 0.0708 ( 1537 PWs) bands (ev): -37.3736 -37.3736 -18.5642 -18.5642 -18.1914 -18.1914 -18.1728 -18.1728 1.2740 1.2740 6.5464 6.5464 7.1505 7.1505 7.1614 7.1614 7.9559 7.9560 k = 0.1837 0.1060 0.0750 ( 1543 PWs) bands (ev): -37.3733 -37.3733 -18.5658 -18.5658 -18.1938 -18.1938 -18.1733 -18.1733 1.3316 1.3316 6.4961 6.4961 7.1563 7.1563 7.1677 7.1677 7.9583 7.9584 k = 0.1939 0.1119 0.0792 ( 1543 PWs) bands (ev): -37.3729 -37.3729 -18.5674 -18.5674 -18.1963 -18.1963 -18.1738 -18.1738 1.3920 1.3920 6.4442 6.4442 7.1604 7.1604 7.1721 7.1721 7.9636 7.9636 k = 0.2041 0.1178 0.0833 ( 1540 PWs) bands (ev): -37.3726 -37.3726 -18.5690 -18.5690 -18.1987 -18.1987 -18.1743 -18.1743 1.4553 1.4553 6.3910 6.3910 7.1624 7.1624 7.1745 7.1745 7.9720 7.9722 k = 0.2143 0.1237 0.0875 ( 1540 PWs) bands (ev): -37.3722 -37.3722 -18.5706 -18.5706 -18.2013 -18.2013 -18.1749 -18.1749 1.5214 1.5214 6.3363 6.3363 7.1624 7.1624 7.1748 7.1748 7.9837 7.9839 k = 0.2245 0.1296 0.0916 ( 1540 PWs) bands (ev): -37.3719 -37.3719 -18.5723 -18.5723 -18.2038 -18.2038 -18.1754 -18.1754 1.5902 1.5902 6.2803 6.2803 7.1603 7.1603 7.1729 7.1729 7.9985 7.9989 k = 0.2347 0.1355 0.0958 ( 1546 PWs) bands (ev): -37.3716 -37.3716 -18.5741 -18.5741 -18.2065 -18.2065 -18.1759 -18.1759 1.6616 1.6616 6.2230 6.2230 7.1561 7.1561 7.1689 7.1689 8.0166 8.0166 k = 0.2449 0.1414 0.1000 ( 1546 PWs) bands (ev): -37.3712 -37.3712 -18.5758 -18.5758 -18.2090 -18.2090 -18.1765 -18.1765 1.7355 1.7355 6.1645 6.1645 7.1500 7.1500 7.1628 7.1628 8.0378 8.0378 k = 0.2551 0.1473 0.1041 ( 1549 PWs) bands (ev): -37.3708 -37.3708 -18.5776 -18.5776 -18.2116 -18.2116 -18.1770 -18.1770 1.8119 1.8119 6.1049 6.1049 7.1421 7.1421 7.1550 7.1550 8.0618 8.0625 k = 0.2653 0.1532 0.1083 ( 1549 PWs) bands (ev): -37.3705 -37.3705 -18.5794 -18.5794 -18.2142 -18.2142 -18.1776 -18.1776 1.8906 1.8906 6.0442 6.0442 7.1327 7.1327 7.1455 7.1455 8.0885 8.0929 k = 0.2755 0.1591 0.1125 ( 1555 PWs) bands (ev): -37.3701 -37.3701 -18.5812 -18.5812 -18.2167 -18.2167 -18.1781 -18.1781 1.9715 1.9715 5.9823 5.9823 7.1219 7.1219 7.1346 7.1346 8.1174 8.1180 k = 0.2857 0.1650 0.1166 ( 1552 PWs) bands (ev): -37.3698 -37.3698 -18.5830 -18.5830 -18.2192 -18.2192 -18.1787 -18.1787 2.0546 2.0546 5.9193 5.9193 7.1100 7.1100 7.1227 7.1227 8.1484 8.1487 k = 0.2959 0.1708 0.1208 ( 1552 PWs) bands (ev): -37.3694 -37.3694 -18.5847 -18.5847 -18.2216 -18.2216 -18.1792 -18.1792 2.1396 2.1396 5.8552 5.8552 7.0973 7.0973 7.1099 7.1099 8.1810 8.1815 k = 0.3061 0.1767 0.1250 ( 1552 PWs) bands (ev): -37.3691 -37.3691 -18.5865 -18.5865 -18.2239 -18.2239 -18.1797 -18.1797 2.2266 2.2266 5.7899 5.7899 7.0840 7.0840 7.0964 7.0964 8.2150 8.2172 k = 0.3163 0.1826 0.1291 ( 1552 PWs) bands (ev): -37.3688 -37.3688 -18.5882 -18.5882 -18.2262 -18.2262 -18.1802 -18.1802 2.3152 2.3152 5.7234 5.7234 7.0703 7.0703 7.0826 7.0826 8.2499 8.2501 k = 0.3265 0.1885 0.1333 ( 1546 PWs) bands (ev): -37.3684 -37.3684 -18.5898 -18.5898 -18.2284 -18.2284 -18.1807 -18.1807 2.4054 2.4054 5.6558 5.6558 7.0564 7.0564 7.0685 7.0685 8.2856 8.2858 k = 0.3367 0.1944 0.1375 ( 1540 PWs) bands (ev): -37.3681 -37.3681 -18.5914 -18.5914 -18.2304 -18.2304 -18.1811 -18.1811 2.4971 2.4971 5.5868 5.5868 7.0425 7.0425 7.0545 7.0545 8.3216 8.3225 k = 0.3469 0.2003 0.1416 ( 1549 PWs) bands (ev): -37.3678 -37.3678 -18.5930 -18.5930 -18.2325 -18.2325 -18.1816 -18.1816 2.5899 2.5899 5.5166 5.5166 7.0287 7.0287 7.0406 7.0406 8.3573 8.3574 k = 0.3571 0.2062 0.1458 ( 1555 PWs) bands (ev): -37.3675 -37.3675 -18.5945 -18.5945 -18.2345 -18.2345 -18.1821 -18.1821 2.6838 2.6838 5.4452 5.4452 7.0152 7.0152 7.0269 7.0270 8.3928 8.3930 k = 0.3673 0.2121 0.1500 ( 1561 PWs) bands (ev): -37.3673 -37.3673 -18.5960 -18.5960 -18.2364 -18.2364 -18.1825 -18.1825 2.7784 2.7784 5.3726 5.3726 7.0021 7.0021 7.0137 7.0137 8.4277 8.4277 k = 0.3776 0.2180 0.1541 ( 1561 PWs) bands (ev): -37.3670 -37.3670 -18.5974 -18.5974 -18.2381 -18.2381 -18.1829 -18.1829 2.8736 2.8736 5.2988 5.2988 6.9896 6.9896 7.0011 7.0011 8.4616 8.4617 k = 0.3878 0.2239 0.1583 ( 1561 PWs) bands (ev): -37.3668 -37.3668 -18.5987 -18.5987 -18.2397 -18.2397 -18.1833 -18.1833 2.9690 2.9690 5.2240 5.2240 6.9777 6.9777 6.9892 6.9892 8.4942 8.4943 k = 0.3980 0.2298 0.1625 ( 1549 PWs) bands (ev): -37.3665 -37.3665 -18.5998 -18.5998 -18.2410 -18.2410 -18.1836 -18.1836 3.0642 3.0642 5.1483 5.1483 6.9667 6.9667 6.9780 6.9780 8.5253 8.5253 k = 0.4082 0.2357 0.1666 ( 1556 PWs) bands (ev): -37.3664 -37.3664 -18.6009 -18.6009 -18.2424 -18.2424 -18.1839 -18.1839 3.1589 3.1589 5.0720 5.0720 6.9564 6.9564 6.9676 6.9676 8.5544 8.5545 k = 0.4184 0.2415 0.1708 ( 1550 PWs) bands (ev): -37.3662 -37.3662 -18.6019 -18.6019 -18.2436 -18.2436 -18.1842 -18.1842 3.2524 3.2524 4.9954 4.9954 6.9470 6.9470 6.9582 6.9582 8.5815 8.5816 k = 0.4286 0.2474 0.1750 ( 1550 PWs) bands (ev): -37.3660 -37.3660 -18.6028 -18.6028 -18.2447 -18.2447 -18.1844 -18.1844 3.3440 3.3440 4.9190 4.9190 6.9386 6.9386 6.9497 6.9497 8.6060 8.6061 k = 0.4388 0.2533 0.1791 ( 1550 PWs) bands (ev): -37.3658 -37.3658 -18.6036 -18.6036 -18.2456 -18.2456 -18.1846 -18.1846 3.4328 3.4328 4.8439 4.8439 6.9312 6.9312 6.9423 6.9423 8.6278 8.6280 k = 0.4490 0.2592 0.1833 ( 1544 PWs) bands (ev): -37.3657 -37.3657 -18.6042 -18.6042 -18.2464 -18.2464 -18.1848 -18.1848 3.5173 3.5173 4.7711 4.7711 6.9249 6.9249 6.9359 6.9359 8.6467 8.6468 k = 0.4592 0.2651 0.1875 ( 1544 PWs) bands (ev): -37.3656 -37.3656 -18.6048 -18.6048 -18.2470 -18.2470 -18.1850 -18.1850 3.5956 3.5956 4.7026 4.7026 6.9197 6.9197 6.9307 6.9307 8.6625 8.6625 k = 0.4694 0.2710 0.1916 ( 1544 PWs) bands (ev): -37.3655 -37.3655 -18.6052 -18.6052 -18.2475 -18.2475 -18.1851 -18.1851 3.6646 3.6646 4.6412 4.6412 6.9156 6.9156 6.9266 6.9266 8.6751 8.6809 k = 0.4796 0.2769 0.1958 ( 1544 PWs) bands (ev): -37.3655 -37.3655 -18.6055 -18.6055 -18.2479 -18.2479 -18.1852 -18.1852 3.7203 3.7203 4.5911 4.5911 6.9127 6.9127 6.9236 6.9236 8.6839 8.6839 k = 0.4898 0.2828 0.2000 ( 1544 PWs) bands (ev): -37.3654 -37.3654 -18.6057 -18.6057 -18.2481 -18.2481 -18.1852 -18.1852 3.7571 3.7571 4.5576 4.5576 6.9109 6.9109 6.9218 6.9218 8.6894 8.6906 k = 0.5000 0.2887 0.2041 ( 1538 PWs) bands (ev): -37.3654 -37.3654 -18.6057 -18.6057 -18.2482 -18.2482 -18.1852 -18.1852 3.7702 3.7702 4.5457 4.5457 6.9103 6.9103 6.9212 6.9212 8.6912 8.6916 k = 0.5000 0.2887 0.2041 ( 1538 PWs) bands (ev): -37.3654 -37.3654 -18.6057 -18.6057 -18.2482 -18.2482 -18.1852 -18.1852 3.7702 3.7702 4.5457 4.5457 6.9103 6.9103 6.9212 6.9212 8.6913 8.6970 k = 0.5036 0.2784 0.2100 ( 1545 PWs) bands (ev): -37.3654 -37.3654 -18.6058 -18.6058 -18.2482 -18.2482 -18.1853 -18.1853 3.7719 3.7719 4.5459 4.5459 6.9095 6.9095 6.9209 6.9209 8.6915 8.6915 k = 0.5071 0.2681 0.2158 ( 1549 PWs) bands (ev): -37.3654 -37.3654 -18.6058 -18.6058 -18.2482 -18.2482 -18.1855 -18.1855 3.7770 3.7770 4.5465 4.5465 6.9049 6.9049 6.9222 6.9222 8.6916 8.6916 k = 0.5107 0.2577 0.2216 ( 1549 PWs) bands (ev): -37.3654 -37.3654 -18.6059 -18.6059 -18.2482 -18.2482 -18.1858 -18.1858 3.7855 3.7855 4.5476 4.5476 6.8950 6.8950 6.9269 6.9269 8.6908 8.6908 k = 0.5143 0.2474 0.2275 ( 1551 PWs) bands (ev): -37.3654 -37.3654 -18.6059 -18.6059 -18.2483 -18.2483 -18.1863 -18.1863 3.7973 3.7973 4.5491 4.5491 6.8801 6.8801 6.9344 6.9344 8.6890 8.6891 k = 0.5179 0.2371 0.2333 ( 1549 PWs) bands (ev): -37.3653 -37.3653 -18.6060 -18.6060 -18.2483 -18.2483 -18.1868 -18.1868 3.8126 3.8126 4.5511 4.5511 6.8610 6.8610 6.9444 6.9444 8.6864 8.6864 k = 0.5214 0.2268 0.2391 ( 1546 PWs) bands (ev): -37.3652 -37.3652 -18.6061 -18.6061 -18.2483 -18.2483 -18.1874 -18.1874 3.8311 3.8311 4.5535 4.5535 6.8377 6.8377 6.9568 6.9568 8.6831 8.6831 k = 0.5250 0.2165 0.2449 ( 1546 PWs) bands (ev): -37.3652 -37.3652 -18.6063 -18.6063 -18.2484 -18.2484 -18.1881 -18.1881 3.8529 3.8529 4.5564 4.5564 6.8106 6.8106 6.9714 6.9714 8.6791 8.6791 k = 0.5286 0.2062 0.2508 ( 1546 PWs) bands (ev): -37.3651 -37.3651 -18.6064 -18.6064 -18.2484 -18.2484 -18.1890 -18.1890 3.8780 3.8780 4.5598 4.5598 6.7799 6.7799 6.9882 6.9882 8.6746 8.6747 k = 0.5321 0.1959 0.2566 ( 1552 PWs) bands (ev): -37.3650 -37.3650 -18.6066 -18.6066 -18.2485 -18.2485 -18.1900 -18.1900 3.9062 3.9062 4.5637 4.5637 6.7458 6.7458 7.0070 7.0070 8.6695 8.6695 k = 0.5357 0.1856 0.2624 ( 1552 PWs) bands (ev): -37.3649 -37.3649 -18.6068 -18.6068 -18.2486 -18.2486 -18.1910 -18.1910 3.9375 3.9375 4.5681 4.5681 6.7085 6.7085 7.0281 7.0281 8.6639 8.6639 k = 0.5393 0.1753 0.2683 ( 1553 PWs) bands (ev): -37.3648 -37.3648 -18.6071 -18.6071 -18.2486 -18.2486 -18.1921 -18.1921 3.9718 3.9718 4.5731 4.5731 6.6683 6.6683 7.0511 7.0511 8.6580 8.6580 k = 0.5429 0.1650 0.2741 ( 1555 PWs) bands (ev): -37.3647 -37.3647 -18.6073 -18.6073 -18.2487 -18.2487 -18.1933 -18.1933 4.0091 4.0091 4.5786 4.5786 6.6255 6.6255 7.0761 7.0761 8.6516 8.6517 k = 0.5464 0.1546 0.2799 ( 1557 PWs) bands (ev): -37.3646 -37.3646 -18.6076 -18.6076 -18.2488 -18.2488 -18.1946 -18.1946 4.0492 4.0492 4.5847 4.5847 6.5802 6.5802 7.1031 7.1031 8.6450 8.6450 k = 0.5500 0.1443 0.2858 ( 1563 PWs) bands (ev): -37.3645 -37.3645 -18.6079 -18.6079 -18.2489 -18.2489 -18.1959 -18.1959 4.0921 4.0921 4.5914 4.5914 6.5328 6.5328 7.1319 7.1319 8.6380 8.6380 k = 0.5536 0.1340 0.2916 ( 1563 PWs) bands (ev): -37.3644 -37.3644 -18.6082 -18.6082 -18.2489 -18.2489 -18.1972 -18.1972 4.1375 4.1375 4.5988 4.5988 6.4835 6.4835 7.1625 7.1625 8.6309 8.6309 k = 0.5571 0.1237 0.2974 ( 1561 PWs) bands (ev): -37.3642 -37.3642 -18.6085 -18.6085 -18.2490 -18.2490 -18.1986 -18.1986 4.1854 4.1854 4.6068 4.6068 6.4325 6.4325 7.1949 7.1949 8.6236 8.6236 k = 0.5607 0.1134 0.3033 ( 1561 PWs) bands (ev): -37.3641 -37.3641 -18.6088 -18.6088 -18.2491 -18.2491 -18.2000 -18.2000 4.2356 4.2356 4.6155 4.6155 6.3800 6.3800 7.2288 7.2288 8.6163 8.6164 k = 0.5643 0.1031 0.3091 ( 1561 PWs) bands (ev): -37.3639 -37.3639 -18.6092 -18.6092 -18.2492 -18.2492 -18.2014 -18.2014 4.2879 4.2879 4.6250 4.6250 6.3263 6.3263 7.2643 7.2643 8.6090 8.6090 k = 0.5679 0.0928 0.3149 ( 1559 PWs) bands (ev): -37.3638 -37.3638 -18.6095 -18.6095 -18.2492 -18.2492 -18.2028 -18.2028 4.3420 4.3420 4.6351 4.6351 6.2715 6.2715 7.3011 7.3011 8.6019 8.6019 k = 0.5714 0.0825 0.3208 ( 1559 PWs) bands (ev): -37.3637 -37.3637 -18.6099 -18.6099 -18.2493 -18.2493 -18.2042 -18.2042 4.3977 4.3977 4.6460 4.6460 6.2159 6.2159 7.3391 7.3391 8.5949 8.5949 k = 0.5750 0.0722 0.3266 ( 1563 PWs) bands (ev): -37.3635 -37.3635 -18.6103 -18.6103 -18.2495 -18.2495 -18.2056 -18.2056 4.4547 4.4547 4.6579 4.6579 6.1595 6.1595 7.3783 7.3783 8.5882 8.5882 k = 0.5786 0.0619 0.3324 ( 1567 PWs) bands (ev): -37.3634 -37.3634 -18.6107 -18.6107 -18.2496 -18.2496 -18.2069 -18.2069 4.5125 4.5125 4.6707 4.6707 6.1027 6.1027 7.4183 7.4183 8.5819 8.5819 k = 0.5821 0.0515 0.3383 ( 1566 PWs) bands (ev): -37.3633 -37.3633 -18.6111 -18.6111 -18.2497 -18.2497 -18.2082 -18.2082 4.5702 4.5702 4.6851 4.6851 6.0456 6.0456 7.4591 7.4591 8.5762 8.5762 k = 0.5857 0.0412 0.3441 ( 1566 PWs) bands (ev): -37.3631 -37.3631 -18.6115 -18.6115 -18.2498 -18.2498 -18.2095 -18.2095 4.6258 4.6258 4.7028 4.7028 5.9884 5.9884 7.5004 7.5004 8.5712 8.5712 k = 0.5893 0.0309 0.3499 ( 1562 PWs) bands (ev): -37.3630 -37.3630 -18.6119 -18.6119 -18.2499 -18.2499 -18.2106 -18.2106 4.6730 4.6730 4.7295 4.7295 5.9313 5.9313 7.5420 7.5420 8.5670 8.5670 k = 0.5929 0.0206 0.3558 ( 1562 PWs) bands (ev): -37.3629 -37.3629 -18.6123 -18.6123 -18.2501 -18.2501 -18.2117 -18.2117 4.7032 4.7032 4.7733 4.7733 5.8745 5.8745 7.5836 7.5836 8.5638 8.5638 k = 0.5964 0.0103 0.3616 ( 1563 PWs) bands (ev): -37.3627 -37.3627 -18.6127 -18.6127 -18.2502 -18.2502 -18.2127 -18.2127 4.7227 4.7227 4.8270 4.8270 5.8185 5.8185 7.6248 7.6248 8.5617 8.5617 k = 0.6000-0.0000 0.3674 ( 1563 PWs) bands (ev): -37.3626 -37.3626 -18.6131 -18.6131 -18.2504 -18.2504 -18.2136 -18.2136 4.7389 4.7389 4.8827 4.8827 5.7637 5.7637 7.6655 7.6655 8.5610 8.5611 k = 0.6036-0.0103 0.3733 ( 1565 PWs) bands (ev): -37.3625 -37.3625 -18.6135 -18.6135 -18.2506 -18.2506 -18.2145 -18.2145 4.7535 4.7535 4.9374 4.9374 5.7108 5.7108 7.7052 7.7052 8.5619 8.5619 k = 0.6071-0.0206 0.3791 ( 1563 PWs) bands (ev): -37.3624 -37.3624 -18.6138 -18.6138 -18.2508 -18.2508 -18.2152 -18.2152 4.7669 4.7669 4.9894 4.9894 5.6608 5.6608 7.7436 7.7436 8.5645 8.5645 k = 0.6107-0.0309 0.3849 ( 1563 PWs) bands (ev): -37.3623 -37.3623 -18.6141 -18.6141 -18.2510 -18.2510 -18.2158 -18.2158 4.7785 4.7785 5.0372 5.0372 5.6151 5.6151 7.7802 7.7802 8.5691 8.5691 k = 0.6143-0.0412 0.3908 ( 1565 PWs) bands (ev): -37.3623 -37.3623 -18.6144 -18.6144 -18.2512 -18.2512 -18.2162 -18.2162 4.7877 4.7877 5.0791 5.0791 5.5759 5.5759 7.8147 7.8147 8.5758 8.5758 k = 0.6179-0.0515 0.3966 ( 1566 PWs) bands (ev): -37.3622 -37.3622 -18.6147 -18.6147 -18.2514 -18.2514 -18.2166 -18.2166 4.7933 4.7933 5.1130 5.1130 5.5457 5.5457 7.8468 7.8468 8.5846 8.5846 k = 0.6214-0.0619 0.4024 ( 1568 PWs) bands (ev): -37.3622 -37.3622 -18.6149 -18.6149 -18.2516 -18.2516 -18.2169 -18.2169 4.7937 4.7937 5.1374 5.1374 5.5276 5.5276 7.8760 7.8760 8.5957 8.5957 k = 0.6250-0.0722 0.4082 ( 1568 PWs) bands (ev): -37.3621 -37.3621 -18.6151 -18.6151 -18.2517 -18.2517 -18.2171 -18.2171 4.7870 4.7870 5.1521 5.1521 5.5232 5.5232 7.9023 7.9023 8.6090 8.6090 k = 0.6250-0.0722 0.4082 ( 1568 PWs) bands (ev): -37.3621 -37.3621 -18.6151 -18.6151 -18.2517 -18.2517 -18.2171 -18.2171 4.7870 4.7870 5.1521 5.1521 5.5232 5.5232 7.9023 7.9023 8.6090 8.6090 k = 0.6188-0.0686 0.4185 ( 1568 PWs) bands (ev): -37.3621 -37.3621 -18.6151 -18.6151 -18.2517 -18.2517 -18.2171 -18.2171 4.7877 4.7877 5.1534 5.1534 5.5228 5.5228 7.8968 7.8968 8.6103 8.6103 k = 0.6125-0.0650 0.4287 ( 1569 PWs) bands (ev): -37.3621 -37.3621 -18.6151 -18.6151 -18.2517 -18.2517 -18.2172 -18.2172 4.7897 4.7897 5.1573 5.1573 5.5215 5.5215 7.8805 7.8805 8.6141 8.6141 k = 0.6062-0.0613 0.4389 ( 1569 PWs) bands (ev): -37.3621 -37.3621 -18.6151 -18.6151 -18.2516 -18.2516 -18.2174 -18.2174 4.7932 4.7932 5.1638 5.1638 5.5194 5.5194 7.8545 7.8545 8.6205 8.6205 k = 0.6000-0.0577 0.4491 ( 1566 PWs) bands (ev): -37.3621 -37.3621 -18.6151 -18.6151 -18.2514 -18.2514 -18.2177 -18.2177 4.7979 4.7979 5.1728 5.1728 5.5164 5.5164 7.8205 7.8205 8.6294 8.6294 k = 0.5938-0.0541 0.4593 ( 1564 PWs) bands (ev): -37.3621 -37.3621 -18.6151 -18.6151 -18.2513 -18.2513 -18.2180 -18.2180 4.8039 4.8039 5.1840 5.1840 5.5127 5.5127 7.7802 7.7802 8.6406 8.6406 k = 0.5875-0.0505 0.4695 ( 1564 PWs) bands (ev): -37.3620 -37.3620 -18.6152 -18.6152 -18.2511 -18.2511 -18.2184 -18.2184 4.8112 4.8112 5.1975 5.1975 5.5082 5.5082 7.7349 7.7349 8.6540 8.6540 k = 0.5813-0.0469 0.4797 ( 1570 PWs) bands (ev): -37.3620 -37.3620 -18.6152 -18.6152 -18.2509 -18.2509 -18.2189 -18.2189 4.8197 4.8197 5.2128 5.2128 5.5031 5.5031 7.6862 7.6862 8.6693 8.6693 k = 0.5750-0.0433 0.4899 ( 1568 PWs) bands (ev): -37.3620 -37.3620 -18.6152 -18.6152 -18.2506 -18.2506 -18.2194 -18.2194 4.8293 4.8293 5.2299 5.2299 5.4974 5.4974 7.6354 7.6354 8.6864 8.6864 k = 0.5687-0.0397 0.5001 ( 1572 PWs) bands (ev): -37.3620 -37.3620 -18.6153 -18.6153 -18.2503 -18.2503 -18.2200 -18.2200 4.8400 4.8400 5.2484 5.2484 5.4912 5.4912 7.5835 7.5835 8.7049 8.7049 k = 0.5625-0.0361 0.5103 ( 1571 PWs) bands (ev): -37.3620 -37.3620 -18.6153 -18.6153 -18.2500 -18.2500 -18.2205 -18.2205 4.8516 4.8516 5.2679 5.2679 5.4846 5.4846 7.5316 7.5316 8.7245 8.7245 k = 0.5563-0.0325 0.5205 ( 1578 PWs) bands (ev): -37.3620 -37.3620 -18.6154 -18.6154 -18.2498 -18.2498 -18.2212 -18.2212 4.8639 4.8639 5.2879 5.2879 5.4777 5.4777 7.4805 7.4805 8.7448 8.7448 k = 0.5500-0.0289 0.5307 ( 1579 PWs) bands (ev): -37.3619 -37.3619 -18.6155 -18.6155 -18.2495 -18.2495 -18.2218 -18.2218 4.8769 4.8769 5.3080 5.3080 5.4705 5.4705 7.4312 7.4312 8.7654 8.7654 k = 0.5437-0.0253 0.5409 ( 1576 PWs) bands (ev): -37.3619 -37.3619 -18.6155 -18.6155 -18.2492 -18.2492 -18.2223 -18.2223 4.8903 4.8903 5.3278 5.3278 5.4632 5.4632 7.3845 7.3845 8.7857 8.7857 k = 0.5375-0.0217 0.5511 ( 1570 PWs) bands (ev): -37.3619 -37.3619 -18.6155 -18.6155 -18.2489 -18.2489 -18.2229 -18.2229 4.9040 4.9040 5.3465 5.3465 5.4559 5.4559 7.3413 7.3413 8.8051 8.8051 k = 0.5312-0.0180 0.5613 ( 1572 PWs) bands (ev): -37.3619 -37.3619 -18.6156 -18.6156 -18.2486 -18.2486 -18.2234 -18.2234 4.9174 4.9174 5.3636 5.3636 5.4487 5.4487 7.3026 7.3026 8.8229 8.8229 k = 0.5250-0.0144 0.5715 ( 1570 PWs) bands (ev): -37.3618 -37.3618 -18.6156 -18.6156 -18.2484 -18.2484 -18.2238 -18.2238 4.9302 4.9302 5.3786 5.3786 5.4417 5.4417 7.2694 7.2694 8.8387 8.8387 k = 0.5188-0.0108 0.5818 ( 1570 PWs) bands (ev): -37.3618 -37.3618 -18.6156 -18.6156 -18.2482 -18.2482 -18.2242 -18.2242 4.9418 4.9418 5.3910 5.3910 5.4350 5.4350 7.2423 7.2423 8.8517 8.8517 k = 0.5125-0.0072 0.5920 ( 1568 PWs) bands (ev): -37.3618 -37.3618 -18.6156 -18.6156 -18.2480 -18.2480 -18.2244 -18.2244 4.9514 4.9514 5.4005 5.4005 5.4290 5.4290 7.2224 7.2224 8.8615 8.8615 k = 0.5062-0.0036 0.6022 ( 1564 PWs) bands (ev): -37.3618 -37.3618 -18.6156 -18.6156 -18.2479 -18.2479 -18.2246 -18.2246 4.9581 4.9581 5.4070 5.4070 5.4241 5.4241 7.2101 7.2101 8.8676 8.8676 k = 0.5000-0.0000 0.6124 ( 1564 PWs) bands (ev): -37.3618 -37.3618 -18.6156 -18.6156 -18.2479 -18.2479 -18.2246 -18.2246 4.9606 4.9606 5.4094 5.4094 5.4220 5.4220 7.2060 7.2060 8.8696 8.8696 k = 0.5000-0.0000 0.6124 ( 1564 PWs) bands (ev): -37.3618 -37.3618 -18.6156 -18.6156 -18.2479 -18.2479 -18.2246 -18.2246 4.9606 4.9606 5.4094 5.4094 5.4220 5.4220 7.2060 7.2060 8.8696 8.8696 k = 0.5000 0.0072 0.6022 ( 1564 PWs) bands (ev): -37.3618 -37.3618 -18.6156 -18.6156 -18.2479 -18.2479 -18.2246 -18.2246 4.9580 4.9580 5.4078 5.4078 5.4230 5.4230 7.2090 7.2090 8.8655 8.8655 k = 0.5000 0.0144 0.5920 ( 1566 PWs) bands (ev): -37.3618 -37.3618 -18.6156 -18.6156 -18.2480 -18.2480 -18.2244 -18.2244 4.9506 4.9506 5.3963 5.3963 5.4324 5.4324 7.2181 7.2181 8.8533 8.8533 k = 0.5000 0.0217 0.5818 ( 1572 PWs) bands (ev): -37.3619 -37.3619 -18.6155 -18.6155 -18.2481 -18.2481 -18.2241 -18.2241 4.9389 4.9389 5.3745 5.3745 5.4504 5.4504 7.2325 7.2325 8.8335 8.8335 k = 0.5000 0.0289 0.5715 ( 1574 PWs) bands (ev): -37.3619 -37.3619 -18.6154 -18.6154 -18.2482 -18.2482 -18.2236 -18.2236 4.9240 4.9240 5.3444 5.3444 5.4749 5.4749 7.2514 7.2514 8.8071 8.8071 k = 0.5000 0.0361 0.5613 ( 1572 PWs) bands (ev): -37.3619 -37.3619 -18.6152 -18.6152 -18.2482 -18.2482 -18.2230 -18.2230 4.9068 4.9068 5.3070 5.3070 5.5045 5.5045 7.2739 7.2739 8.7752 8.7752 k = 0.5000 0.0433 0.5511 ( 1574 PWs) bands (ev): -37.3620 -37.3620 -18.6150 -18.6150 -18.2484 -18.2484 -18.2224 -18.2224 4.8881 4.8881 5.2633 5.2633 5.5383 5.5383 7.2985 7.2985 8.7393 8.7394 k = 0.5000 0.0505 0.5409 ( 1574 PWs) bands (ev): -37.3621 -37.3621 -18.6148 -18.6148 -18.2485 -18.2485 -18.2216 -18.2216 4.8684 4.8684 5.2143 5.2143 5.5757 5.5757 7.3240 7.3240 8.7015 8.7015 k = 0.5000 0.0577 0.5307 ( 1574 PWs) bands (ev): -37.3622 -37.3622 -18.6145 -18.6145 -18.2486 -18.2486 -18.2207 -18.2207 4.8484 4.8484 5.1609 5.1609 5.6160 5.6160 7.3490 7.3490 8.6635 8.6635 k = 0.5000 0.0650 0.5205 ( 1572 PWs) bands (ev): -37.3622 -37.3622 -18.6142 -18.6142 -18.2487 -18.2487 -18.2197 -18.2197 4.8284 4.8284 5.1040 5.1040 5.6589 5.6589 7.3721 7.3721 8.6270 8.6270 k = 0.5000 0.0722 0.5103 ( 1578 PWs) bands (ev): -37.3624 -37.3624 -18.6139 -18.6139 -18.2488 -18.2488 -18.2187 -18.2187 4.8086 4.8086 5.0443 5.0443 5.7038 5.7038 7.3921 7.3921 8.5935 8.5935 k = 0.5000 0.0794 0.5001 ( 1570 PWs) bands (ev): -37.3624 -37.3624 -18.6135 -18.6135 -18.2488 -18.2488 -18.2175 -18.2175 4.7893 4.7893 4.9825 4.9825 5.7507 5.7507 7.4078 7.4078 8.5645 8.5645 k = 0.5000 0.0866 0.4899 ( 1566 PWs) bands (ev): -37.3626 -37.3626 -18.6131 -18.6131 -18.2489 -18.2489 -18.2162 -18.2162 4.7706 4.7706 4.9192 4.9192 5.7992 5.7992 7.4183 7.4183 8.5408 8.5408 k = 0.5000 0.0938 0.4797 ( 1566 PWs) bands (ev): -37.3627 -37.3627 -18.6128 -18.6128 -18.2490 -18.2490 -18.2149 -18.2149 4.7525 4.7525 4.8551 4.8551 5.8490 5.8490 7.4229 7.4229 8.5229 8.5229 k = 0.5000 0.1010 0.4695 ( 1562 PWs) bands (ev): -37.3628 -37.3628 -18.6124 -18.6124 -18.2490 -18.2490 -18.2136 -18.2136 4.7350 4.7350 4.7907 4.7907 5.8999 5.8999 7.4215 7.4215 8.5112 8.5112 k = 0.5000 0.1083 0.4593 ( 1560 PWs) bands (ev): -37.3629 -37.3629 -18.6120 -18.6120 -18.2490 -18.2490 -18.2122 -18.2122 4.7162 4.7162 4.7284 4.7284 5.9519 5.9519 7.4140 7.4140 8.5053 8.5053 k = 0.5000 0.1155 0.4491 ( 1560 PWs) bands (ev): -37.3631 -37.3631 -18.6116 -18.6116 -18.2491 -18.2491 -18.2108 -18.2108 4.6607 4.6607 4.7040 4.7040 6.0046 6.0046 7.4009 7.4009 8.5047 8.5047 k = 0.5000 0.1227 0.4389 ( 1556 PWs) bands (ev): -37.3632 -37.3632 -18.6111 -18.6111 -18.2491 -18.2491 -18.2093 -18.2093 4.5974 4.5974 4.6889 4.6889 6.0578 6.0578 7.3830 7.3830 8.5088 8.5088 k = 0.5000 0.1299 0.4287 ( 1556 PWs) bands (ev): -37.3633 -37.3633 -18.6107 -18.6107 -18.2491 -18.2491 -18.2078 -18.2078 4.5350 4.5350 4.6749 4.6749 6.1115 6.1115 7.3609 7.3609 8.5165 8.5165 k = 0.5000 0.1371 0.4185 ( 1558 PWs) bands (ev): -37.3635 -37.3635 -18.6104 -18.6104 -18.2491 -18.2491 -18.2063 -18.2063 4.4738 4.4738 4.6618 4.6618 6.1654 6.1654 7.3357 7.3357 8.5269 8.5269 k = 0.5000 0.1443 0.4082 ( 1556 PWs) bands (ev): -37.3636 -37.3636 -18.6100 -18.6100 -18.2491 -18.2491 -18.2048 -18.2048 4.4141 4.4141 4.6495 4.6495 6.2193 6.2193 7.3081 7.3081 8.5392 8.5392 k = 0.5000 0.1516 0.3980 ( 1556 PWs) bands (ev): -37.3638 -37.3638 -18.6096 -18.6096 -18.2491 -18.2491 -18.2033 -18.2033 4.3561 4.3561 4.6381 4.6381 6.2729 6.2729 7.2790 7.2790 8.5526 8.5526 k = 0.5000 0.1588 0.3878 ( 1560 PWs) bands (ev): -37.3639 -37.3639 -18.6092 -18.6092 -18.2490 -18.2490 -18.2018 -18.2018 4.3001 4.3001 4.6275 4.6275 6.3260 6.3260 7.2489 7.2489 8.5665 8.5665 k = 0.5000 0.1660 0.3776 ( 1556 PWs) bands (ev): -37.3640 -37.3640 -18.6089 -18.6089 -18.2490 -18.2490 -18.2003 -18.2003 4.2463 4.2463 4.6177 4.6177 6.3786 6.3786 7.2186 7.2186 8.5804 8.5804 k = 0.5000 0.1732 0.3674 ( 1558 PWs) bands (ev): -37.3642 -37.3642 -18.6085 -18.6085 -18.2489 -18.2489 -18.1989 -18.1989 4.1947 4.1947 4.6086 4.6086 6.4302 6.4302 7.1883 7.1883 8.5940 8.5940 k = 0.5000 0.1804 0.3572 ( 1550 PWs) bands (ev): -37.3643 -37.3643 -18.6082 -18.6082 -18.2488 -18.2488 -18.1974 -18.1974 4.1456 4.1456 4.6003 4.6003 6.4806 6.4806 7.1588 7.1588 8.6071 8.6071 k = 0.5000 0.1876 0.3470 ( 1550 PWs) bands (ev): -37.3644 -37.3644 -18.6079 -18.6079 -18.2488 -18.2488 -18.1960 -18.1960 4.0990 4.0990 4.5927 4.5927 6.5296 6.5296 7.1300 7.1300 8.6192 8.6192 k = 0.5000 0.1949 0.3368 ( 1550 PWs) bands (ev): -37.3646 -37.3646 -18.6076 -18.6076 -18.2487 -18.2487 -18.1947 -18.1947 4.0552 4.0552 4.5857 4.5857 6.5768 6.5768 7.1025 7.1025 8.6305 8.6305 k = 0.5000 0.2021 0.3266 ( 1552 PWs) bands (ev): -37.3647 -37.3647 -18.6073 -18.6073 -18.2487 -18.2487 -18.1934 -18.1934 4.0142 4.0142 4.5794 4.5794 6.6221 6.6221 7.0763 7.0763 8.6408 8.6408 k = 0.5000 0.2093 0.3164 ( 1554 PWs) bands (ev): -37.3648 -37.3648 -18.6071 -18.6071 -18.2486 -18.2486 -18.1922 -18.1922 3.9761 3.9761 4.5737 4.5737 6.6651 6.6651 7.0517 7.0517 8.6500 8.6500 k = 0.5000 0.2165 0.3062 ( 1550 PWs) bands (ev): -37.3649 -37.3649 -18.6069 -18.6069 -18.2486 -18.2486 -18.1911 -18.1911 3.9410 3.9410 4.5686 4.5686 6.7055 6.7055 7.0290 7.0290 8.6583 8.6583 k = 0.5000 0.2237 0.2960 ( 1550 PWs) bands (ev): -37.3650 -37.3650 -18.6067 -18.6067 -18.2485 -18.2485 -18.1900 -18.1900 3.9090 3.9090 4.5641 4.5641 6.7431 6.7431 7.0081 7.0081 8.6656 8.6658 k = 0.5000 0.2309 0.2858 ( 1554 PWs) bands (ev): -37.3651 -37.3651 -18.6065 -18.6065 -18.2485 -18.2485 -18.1891 -18.1891 3.8802 3.8802 4.5601 4.5601 6.7776 6.7776 6.9891 6.9891 8.6720 8.6720 k = 0.5000 0.2382 0.2756 ( 1548 PWs) bands (ev): -37.3652 -37.3652 -18.6063 -18.6063 -18.2484 -18.2484 -18.1882 -18.1882 3.8546 3.8546 4.5566 4.5566 6.8088 6.8088 6.9722 6.9722 8.6775 8.6776 k = 0.5000 0.2454 0.2654 ( 1546 PWs) bands (ev): -37.3652 -37.3652 -18.6061 -18.6061 -18.2483 -18.2483 -18.1874 -18.1874 3.8324 3.8324 4.5537 4.5537 6.8363 6.8363 6.9575 6.9575 8.6821 8.6821 k = 0.5000 0.2526 0.2552 ( 1550 PWs) bands (ev): -37.3653 -37.3653 -18.6060 -18.6060 -18.2483 -18.2483 -18.1868 -18.1868 3.8135 3.8135 4.5512 4.5512 6.8599 6.8599 6.9450 6.9450 8.6859 8.6859 k = 0.5000 0.2598 0.2449 ( 1552 PWs) bands (ev): -37.3654 -37.3654 -18.6060 -18.6060 -18.2483 -18.2483 -18.1863 -18.1863 3.7979 3.7979 4.5492 4.5492 6.8794 6.8794 6.9348 6.9348 8.6888 8.6888 k = 0.5000 0.2670 0.2347 ( 1552 PWs) bands (ev): -37.3654 -37.3654 -18.6059 -18.6059 -18.2483 -18.2483 -18.1859 -18.1859 3.7858 3.7858 4.5476 4.5476 6.8945 6.8945 6.9271 6.9271 8.6913 8.7028 k = 0.5000 0.2742 0.2245 ( 1550 PWs) bands (ev): -37.3654 -37.3654 -18.6058 -18.6058 -18.2482 -18.2482 -18.1856 -18.1856 3.7771 3.7771 4.5465 4.5465 6.9048 6.9048 6.9223 6.9223 8.6916 8.6931 k = 0.5000 0.2815 0.2143 ( 1546 PWs) bands (ev): -37.3654 -37.3654 -18.6058 -18.6058 -18.2482 -18.2482 -18.1854 -18.1854 3.7719 3.7719 4.5459 4.5459 6.9094 6.9094 6.9209 6.9209 8.6921 8.6944 k = 0.5000 0.2887 0.2041 ( 1538 PWs) bands (ev): -37.3654 -37.3654 -18.6057 -18.6057 -18.2482 -18.2482 -18.1852 -18.1852 3.7702 3.7702 4.5457 4.5457 6.9103 6.9103 6.9212 6.9212 8.6913 8.6925 k = 0.5000 0.2887 0.2041 ( 1538 PWs) bands (ev): -37.3654 -37.3654 -18.6057 -18.6057 -18.2482 -18.2482 -18.1852 -18.1852 3.7702 3.7702 4.5457 4.5457 6.9103 6.9103 6.9212 6.9212 8.6913 8.6916 k = 0.4964 0.2866 0.2158 ( 1545 PWs) bands (ev): -37.3654 -37.3654 -18.6058 -18.6058 -18.2482 -18.2482 -18.1853 -18.1853 3.7719 3.7719 4.5459 4.5459 6.9095 6.9095 6.9209 6.9209 8.6915 8.6915 k = 0.4929 0.2846 0.2275 ( 1549 PWs) bands (ev): -37.3654 -37.3654 -18.6058 -18.6058 -18.2482 -18.2482 -18.1855 -18.1855 3.7770 3.7770 4.5465 4.5465 6.9049 6.9049 6.9222 6.9222 8.6916 8.6917 k = 0.4893 0.2825 0.2391 ( 1549 PWs) bands (ev): -37.3654 -37.3654 -18.6059 -18.6059 -18.2482 -18.2482 -18.1858 -18.1858 3.7855 3.7855 4.5476 4.5476 6.8950 6.8950 6.9269 6.9269 8.6909 8.6913 k = 0.4857 0.2804 0.2508 ( 1551 PWs) bands (ev): -37.3654 -37.3654 -18.6059 -18.6059 -18.2483 -18.2483 -18.1863 -18.1863 3.7973 3.7973 4.5491 4.5491 6.8801 6.8801 6.9344 6.9344 8.6890 8.6890 k = 0.4821 0.2784 0.2624 ( 1549 PWs) bands (ev): -37.3653 -37.3653 -18.6060 -18.6060 -18.2483 -18.2483 -18.1868 -18.1868 3.8126 3.8126 4.5511 4.5511 6.8610 6.8610 6.9444 6.9444 8.6864 8.6864 k = 0.4786 0.2763 0.2741 ( 1546 PWs) bands (ev): -37.3652 -37.3652 -18.6061 -18.6061 -18.2483 -18.2483 -18.1874 -18.1874 3.8311 3.8311 4.5535 4.5535 6.8377 6.8377 6.9568 6.9568 8.6831 8.6831 k = 0.4750 0.2742 0.2858 ( 1546 PWs) bands (ev): -37.3652 -37.3652 -18.6063 -18.6063 -18.2484 -18.2484 -18.1881 -18.1881 3.8529 3.8529 4.5564 4.5564 6.8106 6.8106 6.9714 6.9714 8.6791 8.6791 k = 0.4714 0.2722 0.2974 ( 1546 PWs) bands (ev): -37.3651 -37.3651 -18.6064 -18.6064 -18.2484 -18.2484 -18.1890 -18.1890 3.8780 3.8780 4.5598 4.5598 6.7799 6.7799 6.9882 6.9882 8.6746 8.6746 k = 0.4679 0.2701 0.3091 ( 1552 PWs) bands (ev): -37.3650 -37.3650 -18.6066 -18.6066 -18.2485 -18.2485 -18.1900 -18.1900 3.9062 3.9062 4.5637 4.5637 6.7458 6.7458 7.0070 7.0070 8.6695 8.6695 k = 0.4643 0.2681 0.3208 ( 1552 PWs) bands (ev): -37.3649 -37.3649 -18.6068 -18.6068 -18.2486 -18.2486 -18.1910 -18.1910 3.9375 3.9375 4.5681 4.5681 6.7085 6.7085 7.0281 7.0281 8.6639 8.6640 k = 0.4607 0.2660 0.3324 ( 1553 PWs) bands (ev): -37.3648 -37.3648 -18.6071 -18.6071 -18.2486 -18.2486 -18.1921 -18.1921 3.9718 3.9718 4.5731 4.5731 6.6683 6.6683 7.0511 7.0511 8.6580 8.6580 k = 0.4571 0.2639 0.3441 ( 1555 PWs) bands (ev): -37.3647 -37.3647 -18.6073 -18.6073 -18.2487 -18.2487 -18.1933 -18.1933 4.0091 4.0091 4.5786 4.5786 6.6255 6.6255 7.0761 7.0761 8.6516 8.6516 k = 0.4536 0.2619 0.3558 ( 1557 PWs) bands (ev): -37.3646 -37.3646 -18.6076 -18.6076 -18.2488 -18.2488 -18.1946 -18.1946 4.0492 4.0492 4.5847 4.5847 6.5802 6.5802 7.1031 7.1031 8.6450 8.6450 k = 0.4500 0.2598 0.3674 ( 1563 PWs) bands (ev): -37.3645 -37.3645 -18.6079 -18.6079 -18.2489 -18.2489 -18.1959 -18.1959 4.0921 4.0921 4.5914 4.5914 6.5328 6.5328 7.1319 7.1319 8.6380 8.6380 k = 0.4464 0.2577 0.3791 ( 1563 PWs) bands (ev): -37.3644 -37.3644 -18.6082 -18.6082 -18.2489 -18.2489 -18.1972 -18.1972 4.1375 4.1375 4.5988 4.5988 6.4835 6.4835 7.1625 7.1625 8.6309 8.6309 k = 0.4429 0.2557 0.3908 ( 1561 PWs) bands (ev): -37.3642 -37.3642 -18.6085 -18.6085 -18.2490 -18.2490 -18.1986 -18.1986 4.1854 4.1854 4.6068 4.6068 6.4325 6.4325 7.1949 7.1949 8.6236 8.6236 k = 0.4393 0.2536 0.4024 ( 1561 PWs) bands (ev): -37.3641 -37.3641 -18.6088 -18.6088 -18.2491 -18.2491 -18.2000 -18.2000 4.2356 4.2356 4.6155 4.6155 6.3800 6.3800 7.2288 7.2288 8.6163 8.6163 k = 0.4357 0.2516 0.4141 ( 1561 PWs) bands (ev): -37.3639 -37.3639 -18.6092 -18.6092 -18.2492 -18.2492 -18.2014 -18.2014 4.2879 4.2879 4.6250 4.6250 6.3263 6.3263 7.2643 7.2643 8.6090 8.6090 k = 0.4321 0.2495 0.4257 ( 1559 PWs) bands (ev): -37.3638 -37.3638 -18.6095 -18.6095 -18.2492 -18.2492 -18.2028 -18.2028 4.3420 4.3420 4.6351 4.6351 6.2715 6.2715 7.3011 7.3011 8.6019 8.6019 k = 0.4286 0.2474 0.4374 ( 1559 PWs) bands (ev): -37.3637 -37.3637 -18.6099 -18.6099 -18.2493 -18.2493 -18.2042 -18.2042 4.3977 4.3977 4.6460 4.6460 6.2159 6.2159 7.3391 7.3391 8.5949 8.5949 k = 0.4250 0.2454 0.4491 ( 1563 PWs) bands (ev): -37.3635 -37.3635 -18.6103 -18.6103 -18.2495 -18.2495 -18.2056 -18.2056 4.4547 4.4547 4.6579 4.6579 6.1595 6.1595 7.3783 7.3783 8.5882 8.5882 k = 0.4214 0.2433 0.4607 ( 1567 PWs) bands (ev): -37.3634 -37.3634 -18.6107 -18.6107 -18.2496 -18.2496 -18.2069 -18.2069 4.5125 4.5125 4.6707 4.6707 6.1027 6.1027 7.4183 7.4183 8.5819 8.5819 k = 0.4179 0.2412 0.4724 ( 1566 PWs) bands (ev): -37.3633 -37.3633 -18.6111 -18.6111 -18.2497 -18.2497 -18.2082 -18.2082 4.5702 4.5702 4.6851 4.6851 6.0456 6.0456 7.4591 7.4591 8.5762 8.5762 k = 0.4143 0.2392 0.4841 ( 1566 PWs) bands (ev): -37.3631 -37.3631 -18.6115 -18.6115 -18.2498 -18.2498 -18.2095 -18.2095 4.6258 4.6258 4.7028 4.7028 5.9884 5.9884 7.5004 7.5004 8.5712 8.5712 k = 0.4107 0.2371 0.4957 ( 1562 PWs) bands (ev): -37.3630 -37.3630 -18.6119 -18.6119 -18.2499 -18.2499 -18.2106 -18.2106 4.6730 4.6730 4.7295 4.7295 5.9313 5.9313 7.5420 7.5420 8.5670 8.5670 k = 0.4071 0.2351 0.5074 ( 1562 PWs) bands (ev): -37.3629 -37.3629 -18.6123 -18.6123 -18.2501 -18.2501 -18.2117 -18.2117 4.7032 4.7032 4.7733 4.7733 5.8745 5.8745 7.5836 7.5836 8.5638 8.5638 k = 0.4036 0.2330 0.5191 ( 1563 PWs) bands (ev): -37.3627 -37.3627 -18.6127 -18.6127 -18.2502 -18.2502 -18.2127 -18.2127 4.7227 4.7227 4.8270 4.8270 5.8185 5.8185 7.6248 7.6248 8.5617 8.5617 k = 0.4000 0.2309 0.5307 ( 1563 PWs) bands (ev): -37.3626 -37.3626 -18.6131 -18.6131 -18.2504 -18.2504 -18.2136 -18.2136 4.7389 4.7389 4.8827 4.8827 5.7637 5.7637 7.6655 7.6655 8.5610 8.5610 k = 0.3964 0.2289 0.5424 ( 1565 PWs) bands (ev): -37.3625 -37.3625 -18.6135 -18.6135 -18.2506 -18.2506 -18.2145 -18.2145 4.7535 4.7535 4.9374 4.9374 5.7108 5.7108 7.7052 7.7052 8.5619 8.5619 k = 0.3929 0.2268 0.5541 ( 1563 PWs) bands (ev): -37.3624 -37.3624 -18.6138 -18.6138 -18.2508 -18.2508 -18.2152 -18.2152 4.7669 4.7669 4.9894 4.9894 5.6608 5.6608 7.7436 7.7436 8.5645 8.5645 k = 0.3893 0.2248 0.5657 ( 1563 PWs) bands (ev): -37.3623 -37.3623 -18.6141 -18.6141 -18.2510 -18.2510 -18.2158 -18.2158 4.7785 4.7785 5.0372 5.0372 5.6151 5.6151 7.7802 7.7802 8.5691 8.5692 k = 0.3857 0.2227 0.5774 ( 1565 PWs) bands (ev): -37.3623 -37.3623 -18.6144 -18.6144 -18.2512 -18.2512 -18.2162 -18.2162 4.7877 4.7877 5.0791 5.0791 5.5759 5.5759 7.8147 7.8147 8.5758 8.5758 k = 0.3821 0.2206 0.5890 ( 1566 PWs) bands (ev): -37.3622 -37.3622 -18.6147 -18.6147 -18.2514 -18.2514 -18.2166 -18.2166 4.7933 4.7933 5.1130 5.1130 5.5457 5.5457 7.8468 7.8468 8.5846 8.5846 k = 0.3786 0.2186 0.6007 ( 1568 PWs) bands (ev): -37.3622 -37.3622 -18.6149 -18.6149 -18.2516 -18.2516 -18.2169 -18.2169 4.7937 4.7937 5.1374 5.1374 5.5276 5.5276 7.8760 7.8760 8.5957 8.5957 k = 0.3750 0.2165 0.6124 ( 1568 PWs) bands (ev): -37.3621 -37.3621 -18.6151 -18.6151 -18.2517 -18.2517 -18.2171 -18.2171 4.7870 4.7870 5.1521 5.1521 5.5232 5.5232 7.9023 7.9023 8.6090 8.6090 k = 0.6250-0.0722 0.4082 ( 1568 PWs) bands (ev): -37.3621 -37.3621 -18.6151 -18.6151 -18.2517 -18.2517 -18.2171 -18.2171 4.7870 4.7870 5.1521 5.1521 5.5232 5.5232 7.9023 7.9023 8.6090 8.6090 k = 0.6188-0.0830 0.4082 ( 1568 PWs) bands (ev): -37.3621 -37.3621 -18.6154 -18.6154 -18.2520 -18.2520 -18.2172 -18.2172 4.7624 4.7624 5.1740 5.1740 5.5278 5.5278 7.9464 7.9464 8.6334 8.6334 k = 0.6125-0.0938 0.4082 ( 1568 PWs) bands (ev): -37.3620 -37.3620 -18.6156 -18.6156 -18.2523 -18.2523 -18.2172 -18.2172 4.7306 4.7306 5.1991 5.1991 5.5331 5.5331 7.9919 7.9919 8.6568 8.6568 k = 0.6062-0.1046 0.4082 ( 1564 PWs) bands (ev): -37.3620 -37.3620 -18.6158 -18.6158 -18.2526 -18.2526 -18.2172 -18.2172 4.6956 4.6956 5.2241 5.2241 5.5390 5.5390 8.0386 8.0386 8.6791 8.6791 k = 0.6000-0.1155 0.4082 ( 1558 PWs) bands (ev): -37.3619 -37.3619 -18.6160 -18.6160 -18.2529 -18.2529 -18.2170 -18.2170 4.6592 4.6592 5.2472 5.2472 5.5455 5.5455 8.0865 8.0865 8.7002 8.7002 k = 0.5938-0.1263 0.4082 ( 1566 PWs) bands (ev): -37.3619 -37.3619 -18.6162 -18.6162 -18.2532 -18.2532 -18.2169 -18.2169 4.6230 4.6230 5.2674 5.2674 5.5524 5.5524 8.1351 8.1351 8.7201 8.7201 k = 0.5875-0.1371 0.4082 ( 1580 PWs) bands (ev): -37.3619 -37.3619 -18.6165 -18.6165 -18.2537 -18.2537 -18.2167 -18.2167 4.5875 4.5875 5.2847 5.2847 5.5596 5.5596 8.1844 8.1844 8.7388 8.7388 k = 0.5813-0.1479 0.4082 ( 1580 PWs) bands (ev): -37.3619 -37.3619 -18.6166 -18.6166 -18.2540 -18.2540 -18.2164 -18.2164 4.5535 4.5535 5.2989 5.2989 5.5670 5.5670 8.2342 8.2342 8.7563 8.7563 k = 0.5750-0.1588 0.4082 ( 1580 PWs) bands (ev): -37.3619 -37.3619 -18.6168 -18.6168 -18.2543 -18.2543 -18.2161 -18.2161 4.5212 4.5212 5.3103 5.3103 5.5744 5.5744 8.2841 8.2841 8.7726 8.7726 k = 0.5687-0.1696 0.4082 ( 1580 PWs) bands (ev): -37.3619 -37.3619 -18.6169 -18.6169 -18.2546 -18.2546 -18.2158 -18.2158 4.4909 4.4909 5.3192 5.3192 5.5818 5.5818 8.3338 8.3338 8.7877 8.7877 k = 0.5625-0.1804 0.4082 ( 1582 PWs) bands (ev): -37.3619 -37.3619 -18.6170 -18.6170 -18.2550 -18.2550 -18.2154 -18.2154 4.4627 4.4627 5.3259 5.3259 5.5891 5.5891 8.3827 8.3827 8.8014 8.8014 k = 0.5563-0.1912 0.4082 ( 1572 PWs) bands (ev): -37.3618 -37.3618 -18.6171 -18.6171 -18.2552 -18.2552 -18.2150 -18.2150 4.4369 4.4369 5.3309 5.3309 5.5961 5.5961 8.4305 8.4305 8.8139 8.8139 k = 0.5500-0.2021 0.4082 ( 1568 PWs) bands (ev): -37.3618 -37.3618 -18.6172 -18.6172 -18.2554 -18.2554 -18.2146 -18.2146 4.4135 4.4135 5.3344 5.3344 5.6027 5.6027 8.4764 8.4764 8.8251 8.8251 k = 0.5437-0.2129 0.4082 ( 1572 PWs) bands (ev): -37.3618 -37.3618 -18.6173 -18.6173 -18.2557 -18.2557 -18.2143 -18.2143 4.3927 4.3927 5.3366 5.3366 5.6088 5.6088 8.5198 8.5198 8.8350 8.8351 k = 0.5375-0.2237 0.4082 ( 1572 PWs) bands (ev): -37.3618 -37.3618 -18.6174 -18.6174 -18.2560 -18.2560 -18.2140 -18.2140 4.3744 4.3744 5.3380 5.3380 5.6144 5.6144 8.5600 8.5600 8.8435 8.8435 k = 0.5312-0.2345 0.4082 ( 1580 PWs) bands (ev): -37.3618 -37.3618 -18.6175 -18.6175 -18.2562 -18.2562 -18.2138 -18.2138 4.3589 4.3589 5.3387 5.3387 5.6192 5.6192 8.5961 8.5961 8.8507 8.8508 k = 0.5250-0.2454 0.4082 ( 1580 PWs) bands (ev): -37.3618 -37.3618 -18.6175 -18.6175 -18.2564 -18.2564 -18.2135 -18.2135 4.3461 4.3461 5.3390 5.3390 5.6233 5.6233 8.6274 8.6274 8.8565 8.8565 k = 0.5188-0.2562 0.4082 ( 1582 PWs) bands (ev): -37.3618 -37.3618 -18.6176 -18.6176 -18.2565 -18.2565 -18.2134 -18.2134 4.3361 4.3361 5.3390 5.3390 5.6266 5.6266 8.6529 8.6529 8.8607 8.8608 k = 0.5125-0.2670 0.4082 ( 1584 PWs) bands (ev): -37.3618 -37.3618 -18.6176 -18.6176 -18.2566 -18.2566 -18.2132 -18.2132 4.3290 4.3290 5.3389 5.3389 5.6289 5.6289 8.6717 8.6717 8.8631 8.8631 k = 0.5062-0.2778 0.4082 ( 1588 PWs) bands (ev): -37.3618 -37.3618 -18.6176 -18.6176 -18.2567 -18.2567 -18.2132 -18.2132 4.3247 4.3247 5.3388 5.3388 5.6304 5.6304 8.6833 8.6833 8.8632 8.8634 k = 0.5000-0.2887 0.4082 ( 1588 PWs) bands (ev): -37.3618 -37.3618 -18.6177 -18.6177 -18.2567 -18.2567 -18.2132 -18.2132 4.3232 4.3232 5.3388 5.3388 5.6308 5.6308 8.6872 8.6872 8.8626 8.8633 Writing output data file Ca.save init_run : 0.20s CPU 0.30s WALL ( 1 calls) electrons : 50.29s CPU 53.62s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.02s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 50.29s CPU 53.61s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.02s CPU 0.02s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 375 calls) cegterg : 46.62s CPU 47.71s WALL ( 768 calls) Called by sum_band: Called by *egterg: h_psi : 18.91s CPU 19.63s WALL ( 13412 calls) s_psi : 0.49s CPU 0.54s WALL ( 13412 calls) g_psi : 0.04s CPU 0.05s WALL ( 12269 calls) cdiaghg : 24.67s CPU 24.93s WALL ( 12644 calls) cegterg:over : 1.30s CPU 1.32s WALL ( 12269 calls) cegterg:upda : 0.98s CPU 1.14s WALL ( 12269 calls) cegterg:last : 0.49s CPU 0.53s WALL ( 1929 calls) cdiaghg:chol : 1.36s CPU 1.36s WALL ( 12644 calls) cdiaghg:inve : 0.28s CPU 0.29s WALL ( 12644 calls) cdiaghg:para : 1.80s CPU 1.84s WALL ( 25288 calls) Called by h_psi: h_psi:vloc : 17.49s CPU 18.25s WALL ( 13412 calls) h_psi:vnl : 1.37s CPU 1.33s WALL ( 13412 calls) add_vuspsi : 0.68s CPU 0.65s WALL ( 13412 calls) General routines calbec : 0.64s CPU 0.66s WALL ( 13412 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 16.27s CPU 16.99s WALL ( 420876 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.06s CPU 0.18s WALL ( 750 calls) Parallel routines fft_scatter : 7.90s CPU 8.39s WALL ( 420899 calls) PWSCF : 0m55.96s CPU 1m30.49s WALL This run was terminated on: 16:15:50 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=