Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20: 6:32 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: ./K2Te.save/ file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 62 37 10 1982 893 136 Max 63 38 11 1988 913 141 Sum 2263 1345 379 71441 32455 4957 bravais-lattice index = 14 lattice parameter (alat) = 10.8930 a.u. unit-cell volume = 913.9639 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 278.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.893013 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 K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential K 9.00 39.09830 K( 1.00) Te 6.00 127.60000 Te( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 262 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0038168 k( 2) = ( 0.0128205 -0.0074019 0.0104679), wk = 0.0038168 k( 3) = ( 0.0256410 -0.0148039 0.0209358), wk = 0.0038168 k( 4) = ( 0.0384615 -0.0222058 0.0314037), wk = 0.0038168 k( 5) = ( 0.0512821 -0.0296077 0.0418716), wk = 0.0038168 k( 6) = ( 0.0641026 -0.0370096 0.0523395), wk = 0.0038168 k( 7) = ( 0.0769231 -0.0444116 0.0628074), wk = 0.0038168 k( 8) = ( 0.0897436 -0.0518135 0.0732753), wk = 0.0038168 k( 9) = ( 0.1025641 -0.0592154 0.0837432), wk = 0.0038168 k( 10) = ( 0.1153846 -0.0666173 0.0942111), wk = 0.0038168 k( 11) = ( 0.1282051 -0.0740193 0.1046791), wk = 0.0038168 k( 12) = ( 0.1410256 -0.0814212 0.1151470), wk = 0.0038168 k( 13) = ( 0.1538461 -0.0888231 0.1256149), wk = 0.0038168 k( 14) = ( 0.1666667 -0.0962250 0.1360828), wk = 0.0038168 k( 15) = ( 0.1794872 -0.1036270 0.1465507), wk = 0.0038168 k( 16) = ( 0.1923077 -0.1110289 0.1570186), wk = 0.0038168 k( 17) = ( 0.2051282 -0.1184308 0.1674865), wk = 0.0038168 k( 18) = ( 0.2179487 -0.1258328 0.1779544), wk = 0.0038168 k( 19) = ( 0.2307692 -0.1332347 0.1884223), wk = 0.0038168 k( 20) = ( 0.2435897 -0.1406366 0.1988902), wk = 0.0038168 k( 21) = ( 0.2564103 -0.1480385 0.2093581), wk = 0.0038168 k( 22) = ( 0.2692308 -0.1554405 0.2198260), wk = 0.0038168 k( 23) = ( 0.2820513 -0.1628424 0.2302939), wk = 0.0038168 k( 24) = ( 0.2948718 -0.1702443 0.2407618), wk = 0.0038168 k( 25) = ( 0.3076923 -0.1776462 0.2512297), wk = 0.0038168 k( 26) = ( 0.3205128 -0.1850482 0.2616976), wk = 0.0038168 k( 27) = ( 0.3333333 -0.1924501 0.2721655), wk = 0.0038168 k( 28) = ( 0.3461538 -0.1998520 0.2826334), wk = 0.0038168 k( 29) = ( 0.3589744 -0.2072539 0.2931013), wk = 0.0038168 k( 30) = ( 0.3717949 -0.2146559 0.3035692), wk = 0.0038168 k( 31) = ( 0.3846154 -0.2220578 0.3140371), wk = 0.0038168 k( 32) = ( 0.3974359 -0.2294597 0.3245051), wk = 0.0038168 k( 33) = ( 0.4102564 -0.2368616 0.3349730), wk = 0.0038168 k( 34) = ( 0.4230769 -0.2442636 0.3454409), wk = 0.0038168 k( 35) = ( 0.4358974 -0.2516655 0.3559088), wk = 0.0038168 k( 36) = ( 0.4487179 -0.2590674 0.3663767), wk = 0.0038168 k( 37) = ( 0.4615385 -0.2664694 0.3768446), wk = 0.0038168 k( 38) = ( 0.4743590 -0.2738713 0.3873125), wk = 0.0038168 k( 39) = ( 0.4871795 -0.2812732 0.3977804), wk = 0.0038168 k( 40) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0038168 k( 41) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0038168 k( 42) = ( 0.5000000 -0.2742414 0.4184545), wk = 0.0038168 k( 43) = ( 0.5000000 -0.2598076 0.4286607), wk = 0.0038168 k( 44) = ( 0.5000000 -0.2453739 0.4388669), wk = 0.0038168 k( 45) = ( 0.5000000 -0.2309401 0.4490731), wk = 0.0038168 k( 46) = ( 0.5000000 -0.2165064 0.4592793), wk = 0.0038168 k( 47) = ( 0.5000000 -0.2020726 0.4694855), wk = 0.0038168 k( 48) = ( 0.5000000 -0.1876388 0.4796917), wk = 0.0038168 k( 49) = ( 0.5000000 -0.1732051 0.4898979), wk = 0.0038168 k( 50) = ( 0.5000000 -0.1587713 0.5001042), wk = 0.0038168 k( 51) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0038168 k( 52) = ( 0.5000000 -0.1299038 0.5205166), wk = 0.0038168 k( 53) = ( 0.5000000 -0.1154701 0.5307228), wk = 0.0038168 k( 54) = ( 0.5000000 -0.1010363 0.5409290), wk = 0.0038168 k( 55) = ( 0.5000000 -0.0866025 0.5511352), wk = 0.0038168 k( 56) = ( 0.5000000 -0.0721688 0.5613414), wk = 0.0038168 k( 57) = ( 0.5000000 -0.0577350 0.5715476), wk = 0.0038168 k( 58) = ( 0.5000000 -0.0433013 0.5817538), wk = 0.0038168 k( 59) = ( 0.5000000 -0.0288675 0.5919600), wk = 0.0038168 k( 60) = ( 0.5000000 -0.0144338 0.6021662), wk = 0.0038168 k( 61) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0038168 k( 62) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0038168 k( 63) = ( 0.4910714 0.0154647 0.6123724), wk = 0.0038168 k( 64) = ( 0.4821429 0.0309295 0.6123724), wk = 0.0038168 k( 65) = ( 0.4732143 0.0463942 0.6123724), wk = 0.0038168 k( 66) = ( 0.4642857 0.0618590 0.6123724), wk = 0.0038168 k( 67) = ( 0.4553571 0.0773237 0.6123724), wk = 0.0038168 k( 68) = ( 0.4464286 0.0927884 0.6123724), wk = 0.0038168 k( 69) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0038168 k( 70) = ( 0.4285714 0.1237179 0.6123724), wk = 0.0038168 k( 71) = ( 0.4196429 0.1391826 0.6123724), wk = 0.0038168 k( 72) = ( 0.4107143 0.1546474 0.6123724), wk = 0.0038168 k( 73) = ( 0.4017857 0.1701121 0.6123724), wk = 0.0038168 k( 74) = ( 0.3928571 0.1855769 0.6123724), wk = 0.0038168 k( 75) = ( 0.3839286 0.2010416 0.6123724), wk = 0.0038168 k( 76) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0038168 k( 77) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0038168 k( 78) = ( 0.3658537 0.2112257 0.5974365), wk = 0.0038168 k( 79) = ( 0.3567073 0.2059451 0.5825006), wk = 0.0038168 k( 80) = ( 0.3475610 0.2006644 0.5675647), wk = 0.0038168 k( 81) = ( 0.3384146 0.1953838 0.5526288), wk = 0.0038168 k( 82) = ( 0.3292683 0.1901031 0.5376929), wk = 0.0038168 k( 83) = ( 0.3201219 0.1848225 0.5227570), wk = 0.0038168 k( 84) = ( 0.3109756 0.1795419 0.5078210), wk = 0.0038168 k( 85) = ( 0.3018293 0.1742612 0.4928851), wk = 0.0038168 k( 86) = ( 0.2926829 0.1689806 0.4779492), wk = 0.0038168 k( 87) = ( 0.2835366 0.1636999 0.4630133), wk = 0.0038168 k( 88) = ( 0.2743902 0.1584193 0.4480774), wk = 0.0038168 k( 89) = ( 0.2652439 0.1531386 0.4331415), wk = 0.0038168 k( 90) = ( 0.2560976 0.1478580 0.4182056), wk = 0.0038168 k( 91) = ( 0.2469512 0.1425774 0.4032697), wk = 0.0038168 k( 92) = ( 0.2378049 0.1372967 0.3883337), wk = 0.0038168 k( 93) = ( 0.2286585 0.1320161 0.3733978), wk = 0.0038168 k( 94) = ( 0.2195122 0.1267354 0.3584619), wk = 0.0038168 k( 95) = ( 0.2103658 0.1214548 0.3435260), wk = 0.0038168 k( 96) = ( 0.2012195 0.1161741 0.3285901), wk = 0.0038168 k( 97) = ( 0.1920732 0.1108935 0.3136542), wk = 0.0038168 k( 98) = ( 0.1829268 0.1056129 0.2987183), wk = 0.0038168 k( 99) = ( 0.1737805 0.1003322 0.2837824), wk = 0.0038168 k( 100) = ( 0.1646342 0.0950516 0.2688464), wk = 0.0038168 k( 101) = ( 0.1554878 0.0897709 0.2539105), wk = 0.0038168 k( 102) = ( 0.1463415 0.0844903 0.2389746), wk = 0.0038168 k( 103) = ( 0.1371951 0.0792096 0.2240387), wk = 0.0038168 k( 104) = ( 0.1280488 0.0739290 0.2091028), wk = 0.0038168 k( 105) = ( 0.1189024 0.0686484 0.1941669), wk = 0.0038168 k( 106) = ( 0.1097561 0.0633677 0.1792310), wk = 0.0038168 k( 107) = ( 0.1006098 0.0580871 0.1642950), wk = 0.0038168 k( 108) = ( 0.0914634 0.0528064 0.1493591), wk = 0.0038168 k( 109) = ( 0.0823171 0.0475258 0.1344232), wk = 0.0038168 k( 110) = ( 0.0731707 0.0422451 0.1194873), wk = 0.0038168 k( 111) = ( 0.0640244 0.0369645 0.1045514), wk = 0.0038168 k( 112) = ( 0.0548780 0.0316839 0.0896155), wk = 0.0038168 k( 113) = ( 0.0457317 0.0264032 0.0746796), wk = 0.0038168 k( 114) = ( 0.0365854 0.0211226 0.0597436), wk = 0.0038168 k( 115) = ( 0.0274390 0.0158419 0.0448077), wk = 0.0038168 k( 116) = ( 0.0182927 0.0105613 0.0298718), wk = 0.0038168 k( 117) = ( 0.0091463 0.0052806 0.0149359), wk = 0.0038168 k( 118) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0038168 k( 119) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0038168 k( 120) = ( 0.0147059 0.0084904 0.0060037), wk = 0.0038168 k( 121) = ( 0.0294118 0.0169809 0.0120073), wk = 0.0038168 k( 122) = ( 0.0441177 0.0254713 0.0180110), wk = 0.0038168 k( 123) = ( 0.0588235 0.0339618 0.0240146), wk = 0.0038168 k( 124) = ( 0.0735294 0.0424522 0.0300183), wk = 0.0038168 k( 125) = ( 0.0882353 0.0509427 0.0360219), wk = 0.0038168 k( 126) = ( 0.1029412 0.0594331 0.0420256), wk = 0.0038168 k( 127) = ( 0.1176471 0.0679236 0.0480292), wk = 0.0038168 k( 128) = ( 0.1323529 0.0764140 0.0540329), wk = 0.0038168 k( 129) = ( 0.1470588 0.0849044 0.0600365), wk = 0.0038168 k( 130) = ( 0.1617647 0.0933949 0.0660402), wk = 0.0038168 k( 131) = ( 0.1764706 0.1018853 0.0720438), wk = 0.0038168 k( 132) = ( 0.1911765 0.1103758 0.0780475), wk = 0.0038168 k( 133) = ( 0.2058823 0.1188662 0.0840511), wk = 0.0038168 k( 134) = ( 0.2205882 0.1273567 0.0900548), wk = 0.0038168 k( 135) = ( 0.2352941 0.1358471 0.0960584), wk = 0.0038168 k( 136) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0038168 k( 137) = ( 0.2647059 0.1528280 0.1080657), wk = 0.0038168 k( 138) = ( 0.2794118 0.1613185 0.1140694), wk = 0.0038168 k( 139) = ( 0.2941177 0.1698089 0.1200730), wk = 0.0038168 k( 140) = ( 0.3088235 0.1782993 0.1260767), wk = 0.0038168 k( 141) = ( 0.3235294 0.1867898 0.1320803), wk = 0.0038168 k( 142) = ( 0.3382353 0.1952802 0.1380840), wk = 0.0038168 k( 143) = ( 0.3529412 0.2037707 0.1440876), wk = 0.0038168 k( 144) = ( 0.3676471 0.2122611 0.1500913), wk = 0.0038168 k( 145) = ( 0.3823529 0.2207516 0.1560949), wk = 0.0038168 k( 146) = ( 0.3970588 0.2292420 0.1620986), wk = 0.0038168 k( 147) = ( 0.4117647 0.2377325 0.1681022), wk = 0.0038168 k( 148) = ( 0.4264706 0.2462229 0.1741059), wk = 0.0038168 k( 149) = ( 0.4411765 0.2547134 0.1801095), wk = 0.0038168 k( 150) = ( 0.4558823 0.2632038 0.1861132), wk = 0.0038168 k( 151) = ( 0.4705882 0.2716942 0.1921168), wk = 0.0038168 k( 152) = ( 0.4852941 0.2801847 0.1981205), wk = 0.0038168 k( 153) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0038168 k( 154) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0038168 k( 155) = ( 0.5052083 0.2736400 0.2126293), wk = 0.0038168 k( 156) = ( 0.5104167 0.2586048 0.2211345), wk = 0.0038168 k( 157) = ( 0.5156250 0.2435696 0.2296397), wk = 0.0038168 k( 158) = ( 0.5208333 0.2285345 0.2381448), wk = 0.0038168 k( 159) = ( 0.5260417 0.2134993 0.2466500), wk = 0.0038168 k( 160) = ( 0.5312500 0.1984642 0.2551552), wk = 0.0038168 k( 161) = ( 0.5364583 0.1834290 0.2636604), wk = 0.0038168 k( 162) = ( 0.5416667 0.1683938 0.2721655), wk = 0.0038168 k( 163) = ( 0.5468750 0.1533587 0.2806707), wk = 0.0038168 k( 164) = ( 0.5520833 0.1383235 0.2891759), wk = 0.0038168 k( 165) = ( 0.5572917 0.1232883 0.2976810), wk = 0.0038168 k( 166) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0038168 k( 167) = ( 0.5677083 0.0932180 0.3146914), wk = 0.0038168 k( 168) = ( 0.5729167 0.0781829 0.3231966), wk = 0.0038168 k( 169) = ( 0.5781250 0.0631477 0.3317017), wk = 0.0038168 k( 170) = ( 0.5833333 0.0481125 0.3402069), wk = 0.0038168 k( 171) = ( 0.5885417 0.0330774 0.3487121), wk = 0.0038168 k( 172) = ( 0.5937500 0.0180422 0.3572173), wk = 0.0038168 k( 173) = ( 0.5989583 0.0030070 0.3657224), wk = 0.0038168 k( 174) = ( 0.6041667 -0.0120281 0.3742276), wk = 0.0038168 k( 175) = ( 0.6093750 -0.0270633 0.3827328), wk = 0.0038168 k( 176) = ( 0.6145833 -0.0420985 0.3912379), wk = 0.0038168 k( 177) = ( 0.6197917 -0.0571336 0.3997431), wk = 0.0038168 k( 178) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0038168 k( 179) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0038168 k( 180) = ( 0.6160714 -0.0670139 0.4228286), wk = 0.0038168 k( 181) = ( 0.6071429 -0.0618590 0.4374089), wk = 0.0038168 k( 182) = ( 0.5982143 -0.0567040 0.4519892), wk = 0.0038168 k( 183) = ( 0.5892857 -0.0515491 0.4665695), wk = 0.0038168 k( 184) = ( 0.5803571 -0.0463942 0.4811498), wk = 0.0038168 k( 185) = ( 0.5714286 -0.0412393 0.4957301), wk = 0.0038168 k( 186) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0038168 k( 187) = ( 0.5535714 -0.0309295 0.5248907), wk = 0.0038168 k( 188) = ( 0.5446429 -0.0257746 0.5394710), wk = 0.0038168 k( 189) = ( 0.5357143 -0.0206197 0.5540512), wk = 0.0038168 k( 190) = ( 0.5267857 -0.0154647 0.5686316), wk = 0.0038168 k( 191) = ( 0.5178571 -0.0103098 0.5832118), wk = 0.0038168 k( 192) = ( 0.5089286 -0.0051549 0.5977921), wk = 0.0038168 k( 193) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0038168 k( 194) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0038168 k( 195) = ( 0.5000000 0.0103098 0.5977921), wk = 0.0038168 k( 196) = ( 0.5000000 0.0206196 0.5832118), wk = 0.0038168 k( 197) = ( 0.5000000 0.0309295 0.5686316), wk = 0.0038168 k( 198) = ( 0.5000000 0.0412393 0.5540512), wk = 0.0038168 k( 199) = ( 0.5000000 0.0515491 0.5394710), wk = 0.0038168 k( 200) = ( 0.5000000 0.0618590 0.5248907), wk = 0.0038168 k( 201) = ( 0.5000000 0.0721688 0.5103104), wk = 0.0038168 k( 202) = ( 0.5000000 0.0824786 0.4957301), wk = 0.0038168 k( 203) = ( 0.5000000 0.0927884 0.4811498), wk = 0.0038168 k( 204) = ( 0.5000000 0.1030983 0.4665695), wk = 0.0038168 k( 205) = ( 0.5000000 0.1134081 0.4519892), wk = 0.0038168 k( 206) = ( 0.5000000 0.1237179 0.4374089), wk = 0.0038168 k( 207) = ( 0.5000000 0.1340277 0.4228286), wk = 0.0038168 k( 208) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0038168 k( 209) = ( 0.5000000 0.1546474 0.3936680), wk = 0.0038168 k( 210) = ( 0.5000000 0.1649572 0.3790877), wk = 0.0038168 k( 211) = ( 0.5000000 0.1752670 0.3645074), wk = 0.0038168 k( 212) = ( 0.5000000 0.1855769 0.3499271), wk = 0.0038168 k( 213) = ( 0.5000000 0.1958867 0.3353468), wk = 0.0038168 k( 214) = ( 0.5000000 0.2061965 0.3207665), wk = 0.0038168 k( 215) = ( 0.5000000 0.2165064 0.3061862), wk = 0.0038168 k( 216) = ( 0.5000000 0.2268162 0.2916059), wk = 0.0038168 k( 217) = ( 0.5000000 0.2371260 0.2770256), wk = 0.0038168 k( 218) = ( 0.5000000 0.2474358 0.2624453), wk = 0.0038168 k( 219) = ( 0.5000000 0.2577457 0.2478650), wk = 0.0038168 k( 220) = ( 0.5000000 0.2680555 0.2332847), wk = 0.0038168 k( 221) = ( 0.5000000 0.2783653 0.2187044), wk = 0.0038168 k( 222) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0038168 k( 223) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0038168 k( 224) = ( 0.4947917 0.2856681 0.2211345), wk = 0.0038168 k( 225) = ( 0.4895833 0.2826611 0.2381448), wk = 0.0038168 k( 226) = ( 0.4843750 0.2796540 0.2551552), wk = 0.0038168 k( 227) = ( 0.4791667 0.2766470 0.2721655), wk = 0.0038168 k( 228) = ( 0.4739583 0.2736400 0.2891759), wk = 0.0038168 k( 229) = ( 0.4687500 0.2706329 0.3061862), wk = 0.0038168 k( 230) = ( 0.4635417 0.2676259 0.3231966), wk = 0.0038168 k( 231) = ( 0.4583333 0.2646189 0.3402069), wk = 0.0038168 k( 232) = ( 0.4531250 0.2616118 0.3572173), wk = 0.0038168 k( 233) = ( 0.4479167 0.2586048 0.3742276), wk = 0.0038168 k( 234) = ( 0.4427083 0.2555978 0.3912379), wk = 0.0038168 k( 235) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0038168 k( 236) = ( 0.4322917 0.2495837 0.4252586), wk = 0.0038168 k( 237) = ( 0.4270833 0.2465767 0.4422690), wk = 0.0038168 k( 238) = ( 0.4218750 0.2435696 0.4592793), wk = 0.0038168 k( 239) = ( 0.4166667 0.2405626 0.4762897), wk = 0.0038168 k( 240) = ( 0.4114583 0.2375556 0.4933000), wk = 0.0038168 k( 241) = ( 0.4062500 0.2345485 0.5103104), wk = 0.0038168 k( 242) = ( 0.4010417 0.2315415 0.5273207), wk = 0.0038168 k( 243) = ( 0.3958333 0.2285345 0.5443311), wk = 0.0038168 k( 244) = ( 0.3906250 0.2255274 0.5613414), wk = 0.0038168 k( 245) = ( 0.3854167 0.2225204 0.5783517), wk = 0.0038168 k( 246) = ( 0.3802083 0.2195134 0.5953621), wk = 0.0038168 k( 247) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0038168 k( 248) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0038168 k( 249) = ( 0.6160714 -0.0876335 0.4082483), wk = 0.0038168 k( 250) = ( 0.6071429 -0.1030983 0.4082483), wk = 0.0038168 k( 251) = ( 0.5982143 -0.1185630 0.4082483), wk = 0.0038168 k( 252) = ( 0.5892857 -0.1340277 0.4082483), wk = 0.0038168 k( 253) = ( 0.5803571 -0.1494925 0.4082483), wk = 0.0038168 k( 254) = ( 0.5714286 -0.1649572 0.4082483), wk = 0.0038168 k( 255) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0038168 k( 256) = ( 0.5535714 -0.1958867 0.4082483), wk = 0.0038168 k( 257) = ( 0.5446429 -0.2113514 0.4082483), wk = 0.0038168 k( 258) = ( 0.5357143 -0.2268162 0.4082483), wk = 0.0038168 k( 259) = ( 0.5267857 -0.2422809 0.4082483), wk = 0.0038168 k( 260) = ( 0.5178571 -0.2577456 0.4082483), wk = 0.0038168 k( 261) = ( 0.5089286 -0.2732104 0.4082483), wk = 0.0038168 k( 262) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0038168 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0038168 k( 2) = ( 0.0128205 0.0000000 0.0128205), wk = 0.0038168 k( 3) = ( 0.0256410 0.0000000 0.0256410), wk = 0.0038168 k( 4) = ( 0.0384615 -0.0000000 0.0384615), wk = 0.0038168 k( 5) = ( 0.0512821 0.0000000 0.0512821), wk = 0.0038168 k( 6) = ( 0.0641026 0.0000000 0.0641026), wk = 0.0038168 k( 7) = ( 0.0769231 -0.0000000 0.0769231), wk = 0.0038168 k( 8) = ( 0.0897436 0.0000000 0.0897436), wk = 0.0038168 k( 9) = ( 0.1025641 0.0000000 0.1025641), wk = 0.0038168 k( 10) = ( 0.1153846 -0.0000000 0.1153846), wk = 0.0038168 k( 11) = ( 0.1282051 0.0000000 0.1282051), wk = 0.0038168 k( 12) = ( 0.1410256 0.0000000 0.1410256), wk = 0.0038168 k( 13) = ( 0.1538461 -0.0000000 0.1538461), wk = 0.0038168 k( 14) = ( 0.1666667 0.0000000 0.1666667), wk = 0.0038168 k( 15) = ( 0.1794872 0.0000000 0.1794872), wk = 0.0038168 k( 16) = ( 0.1923077 -0.0000000 0.1923077), wk = 0.0038168 k( 17) = ( 0.2051282 0.0000000 0.2051282), wk = 0.0038168 k( 18) = ( 0.2179487 0.0000000 0.2179487), wk = 0.0038168 k( 19) = ( 0.2307692 0.0000000 0.2307692), wk = 0.0038168 k( 20) = ( 0.2435897 0.0000000 0.2435897), wk = 0.0038168 k( 21) = ( 0.2564103 0.0000000 0.2564103), wk = 0.0038168 k( 22) = ( 0.2692308 -0.0000000 0.2692308), wk = 0.0038168 k( 23) = ( 0.2820513 0.0000000 0.2820513), wk = 0.0038168 k( 24) = ( 0.2948718 0.0000000 0.2948718), wk = 0.0038168 k( 25) = ( 0.3076923 0.0000000 0.3076923), wk = 0.0038168 k( 26) = ( 0.3205128 -0.0000000 0.3205128), wk = 0.0038168 k( 27) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0038168 k( 28) = ( 0.3461538 -0.0000000 0.3461538), wk = 0.0038168 k( 29) = ( 0.3589744 0.0000000 0.3589744), wk = 0.0038168 k( 30) = ( 0.3717949 0.0000000 0.3717949), wk = 0.0038168 k( 31) = ( 0.3846154 -0.0000000 0.3846154), wk = 0.0038168 k( 32) = ( 0.3974359 0.0000000 0.3974359), wk = 0.0038168 k( 33) = ( 0.4102564 0.0000000 0.4102564), wk = 0.0038168 k( 34) = ( 0.4230769 0.0000000 0.4230769), wk = 0.0038168 k( 35) = ( 0.4358974 0.0000000 0.4358974), wk = 0.0038168 k( 36) = ( 0.4487179 0.0000000 0.4487180), wk = 0.0038168 k( 37) = ( 0.4615385 0.0000000 0.4615385), wk = 0.0038168 k( 38) = ( 0.4743590 0.0000000 0.4743590), wk = 0.0038168 k( 39) = ( 0.4871795 0.0000000 0.4871795), wk = 0.0038168 k( 40) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0038168 k( 41) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0038168 k( 42) = ( 0.5000000 0.0125000 0.5125000), wk = 0.0038168 k( 43) = ( 0.5000000 0.0250000 0.5250000), wk = 0.0038168 k( 44) = ( 0.5000000 0.0375000 0.5375000), wk = 0.0038168 k( 45) = ( 0.5000000 0.0500000 0.5500000), wk = 0.0038168 k( 46) = ( 0.5000000 0.0625000 0.5625000), wk = 0.0038168 k( 47) = ( 0.5000000 0.0750000 0.5750000), wk = 0.0038168 k( 48) = ( 0.5000000 0.0875000 0.5875000), wk = 0.0038168 k( 49) = ( 0.5000000 0.1000000 0.6000000), wk = 0.0038168 k( 50) = ( 0.5000000 0.1125000 0.6125000), wk = 0.0038168 k( 51) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0038168 k( 52) = ( 0.5000000 0.1375000 0.6375000), wk = 0.0038168 k( 53) = ( 0.5000000 0.1500000 0.6500000), wk = 0.0038168 k( 54) = ( 0.5000000 0.1625000 0.6625000), wk = 0.0038168 k( 55) = ( 0.5000000 0.1750000 0.6750000), wk = 0.0038168 k( 56) = ( 0.5000000 0.1875000 0.6875000), wk = 0.0038168 k( 57) = ( 0.5000000 0.2000000 0.7000000), wk = 0.0038168 k( 58) = ( 0.5000000 0.2125000 0.7125000), wk = 0.0038168 k( 59) = ( 0.5000000 0.2250000 0.7250000), wk = 0.0038168 k( 60) = ( 0.5000000 0.2375000 0.7375000), wk = 0.0038168 k( 61) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0038168 k( 62) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0038168 k( 63) = ( 0.4910714 0.2589286 0.7500000), wk = 0.0038168 k( 64) = ( 0.4821429 0.2678571 0.7500000), wk = 0.0038168 k( 65) = ( 0.4732143 0.2767857 0.7500000), wk = 0.0038168 k( 66) = ( 0.4642857 0.2857143 0.7500000), wk = 0.0038168 k( 67) = ( 0.4553571 0.2946429 0.7500000), wk = 0.0038168 k( 68) = ( 0.4464286 0.3035714 0.7500000), wk = 0.0038168 k( 69) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0038168 k( 70) = ( 0.4285714 0.3214286 0.7500000), wk = 0.0038168 k( 71) = ( 0.4196429 0.3303571 0.7500000), wk = 0.0038168 k( 72) = ( 0.4107143 0.3392857 0.7500000), wk = 0.0038168 k( 73) = ( 0.4017857 0.3482143 0.7500000), wk = 0.0038168 k( 74) = ( 0.3928571 0.3571429 0.7500000), wk = 0.0038168 k( 75) = ( 0.3839286 0.3660714 0.7500000), wk = 0.0038168 k( 76) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0038168 k( 77) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0038168 k( 78) = ( 0.3658537 0.3658537 0.7317073), wk = 0.0038168 k( 79) = ( 0.3567073 0.3567073 0.7134146), wk = 0.0038168 k( 80) = ( 0.3475610 0.3475610 0.6951219), wk = 0.0038168 k( 81) = ( 0.3384146 0.3384146 0.6768293), wk = 0.0038168 k( 82) = ( 0.3292683 0.3292683 0.6585366), wk = 0.0038168 k( 83) = ( 0.3201219 0.3201219 0.6402439), wk = 0.0038168 k( 84) = ( 0.3109756 0.3109756 0.6219512), wk = 0.0038168 k( 85) = ( 0.3018293 0.3018293 0.6036585), wk = 0.0038168 k( 86) = ( 0.2926829 0.2926829 0.5853658), wk = 0.0038168 k( 87) = ( 0.2835366 0.2835366 0.5670732), wk = 0.0038168 k( 88) = ( 0.2743902 0.2743902 0.5487805), wk = 0.0038168 k( 89) = ( 0.2652439 0.2652439 0.5304878), wk = 0.0038168 k( 90) = ( 0.2560976 0.2560976 0.5121951), wk = 0.0038168 k( 91) = ( 0.2469512 0.2469512 0.4939024), wk = 0.0038168 k( 92) = ( 0.2378049 0.2378049 0.4756098), wk = 0.0038168 k( 93) = ( 0.2286585 0.2286585 0.4573171), wk = 0.0038168 k( 94) = ( 0.2195122 0.2195122 0.4390244), wk = 0.0038168 k( 95) = ( 0.2103658 0.2103658 0.4207317), wk = 0.0038168 k( 96) = ( 0.2012195 0.2012195 0.4024390), wk = 0.0038168 k( 97) = ( 0.1920732 0.1920732 0.3841463), wk = 0.0038168 k( 98) = ( 0.1829268 0.1829268 0.3658537), wk = 0.0038168 k( 99) = ( 0.1737805 0.1737805 0.3475610), wk = 0.0038168 k( 100) = ( 0.1646342 0.1646342 0.3292683), wk = 0.0038168 k( 101) = ( 0.1554878 0.1554878 0.3109756), wk = 0.0038168 k( 102) = ( 0.1463415 0.1463415 0.2926829), wk = 0.0038168 k( 103) = ( 0.1371951 0.1371951 0.2743902), wk = 0.0038168 k( 104) = ( 0.1280488 0.1280488 0.2560976), wk = 0.0038168 k( 105) = ( 0.1189024 0.1189024 0.2378049), wk = 0.0038168 k( 106) = ( 0.1097561 0.1097561 0.2195122), wk = 0.0038168 k( 107) = ( 0.1006098 0.1006098 0.2012195), wk = 0.0038168 k( 108) = ( 0.0914634 0.0914634 0.1829268), wk = 0.0038168 k( 109) = ( 0.0823171 0.0823171 0.1646342), wk = 0.0038168 k( 110) = ( 0.0731707 0.0731707 0.1463415), wk = 0.0038168 k( 111) = ( 0.0640244 0.0640244 0.1280488), wk = 0.0038168 k( 112) = ( 0.0548780 0.0548781 0.1097561), wk = 0.0038168 k( 113) = ( 0.0457317 0.0457317 0.0914634), wk = 0.0038168 k( 114) = ( 0.0365854 0.0365854 0.0731707), wk = 0.0038168 k( 115) = ( 0.0274390 0.0274390 0.0548780), wk = 0.0038168 k( 116) = ( 0.0182927 0.0182927 0.0365854), wk = 0.0038168 k( 117) = ( 0.0091463 0.0091463 0.0182927), wk = 0.0038168 k( 118) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0038168 k( 119) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0038168 k( 120) = ( 0.0147059 0.0147059 0.0147059), wk = 0.0038168 k( 121) = ( 0.0294118 0.0294118 0.0294118), wk = 0.0038168 k( 122) = ( 0.0441177 0.0441177 0.0441177), wk = 0.0038168 k( 123) = ( 0.0588235 0.0588235 0.0588235), wk = 0.0038168 k( 124) = ( 0.0735294 0.0735294 0.0735294), wk = 0.0038168 k( 125) = ( 0.0882353 0.0882353 0.0882353), wk = 0.0038168 k( 126) = ( 0.1029412 0.1029412 0.1029412), wk = 0.0038168 k( 127) = ( 0.1176471 0.1176471 0.1176471), wk = 0.0038168 k( 128) = ( 0.1323529 0.1323529 0.1323529), wk = 0.0038168 k( 129) = ( 0.1470588 0.1470588 0.1470588), wk = 0.0038168 k( 130) = ( 0.1617647 0.1617647 0.1617647), wk = 0.0038168 k( 131) = ( 0.1764706 0.1764706 0.1764706), wk = 0.0038168 k( 132) = ( 0.1911765 0.1911765 0.1911765), wk = 0.0038168 k( 133) = ( 0.2058823 0.2058824 0.2058824), wk = 0.0038168 k( 134) = ( 0.2205882 0.2205882 0.2205882), wk = 0.0038168 k( 135) = ( 0.2352941 0.2352941 0.2352941), wk = 0.0038168 k( 136) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0038168 k( 137) = ( 0.2647059 0.2647059 0.2647059), wk = 0.0038168 k( 138) = ( 0.2794118 0.2794118 0.2794118), wk = 0.0038168 k( 139) = ( 0.2941177 0.2941177 0.2941177), wk = 0.0038168 k( 140) = ( 0.3088235 0.3088235 0.3088235), wk = 0.0038168 k( 141) = ( 0.3235294 0.3235294 0.3235294), wk = 0.0038168 k( 142) = ( 0.3382353 0.3382353 0.3382353), wk = 0.0038168 k( 143) = ( 0.3529412 0.3529412 0.3529412), wk = 0.0038168 k( 144) = ( 0.3676471 0.3676471 0.3676471), wk = 0.0038168 k( 145) = ( 0.3823529 0.3823529 0.3823529), wk = 0.0038168 k( 146) = ( 0.3970588 0.3970588 0.3970588), wk = 0.0038168 k( 147) = ( 0.4117647 0.4117647 0.4117647), wk = 0.0038168 k( 148) = ( 0.4264706 0.4264706 0.4264706), wk = 0.0038168 k( 149) = ( 0.4411765 0.4411765 0.4411765), wk = 0.0038168 k( 150) = ( 0.4558823 0.4558823 0.4558823), wk = 0.0038168 k( 151) = ( 0.4705882 0.4705882 0.4705882), wk = 0.0038168 k( 152) = ( 0.4852941 0.4852941 0.4852941), wk = 0.0038168 k( 153) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0038168 k( 154) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0038168 k( 155) = ( 0.5052083 0.4895833 0.5052083), wk = 0.0038168 k( 156) = ( 0.5104167 0.4791667 0.5104167), wk = 0.0038168 k( 157) = ( 0.5156250 0.4687500 0.5156250), wk = 0.0038168 k( 158) = ( 0.5208333 0.4583333 0.5208333), wk = 0.0038168 k( 159) = ( 0.5260417 0.4479167 0.5260417), wk = 0.0038168 k( 160) = ( 0.5312500 0.4375000 0.5312500), wk = 0.0038168 k( 161) = ( 0.5364583 0.4270833 0.5364583), wk = 0.0038168 k( 162) = ( 0.5416667 0.4166667 0.5416667), wk = 0.0038168 k( 163) = ( 0.5468750 0.4062500 0.5468750), wk = 0.0038168 k( 164) = ( 0.5520833 0.3958333 0.5520833), wk = 0.0038168 k( 165) = ( 0.5572917 0.3854167 0.5572917), wk = 0.0038168 k( 166) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0038168 k( 167) = ( 0.5677083 0.3645833 0.5677083), wk = 0.0038168 k( 168) = ( 0.5729167 0.3541667 0.5729167), wk = 0.0038168 k( 169) = ( 0.5781250 0.3437500 0.5781250), wk = 0.0038168 k( 170) = ( 0.5833333 0.3333333 0.5833333), wk = 0.0038168 k( 171) = ( 0.5885417 0.3229167 0.5885417), wk = 0.0038168 k( 172) = ( 0.5937500 0.3125000 0.5937500), wk = 0.0038168 k( 173) = ( 0.5989583 0.3020833 0.5989583), wk = 0.0038168 k( 174) = ( 0.6041667 0.2916667 0.6041667), wk = 0.0038168 k( 175) = ( 0.6093750 0.2812500 0.6093750), wk = 0.0038168 k( 176) = ( 0.6145833 0.2708333 0.6145833), wk = 0.0038168 k( 177) = ( 0.6197917 0.2604167 0.6197917), wk = 0.0038168 k( 178) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0038168 k( 179) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0038168 k( 180) = ( 0.6160714 0.2500000 0.6339286), wk = 0.0038168 k( 181) = ( 0.6071429 0.2500000 0.6428571), wk = 0.0038168 k( 182) = ( 0.5982143 0.2500000 0.6517857), wk = 0.0038168 k( 183) = ( 0.5892857 0.2500000 0.6607143), wk = 0.0038168 k( 184) = ( 0.5803571 0.2500000 0.6696429), wk = 0.0038168 k( 185) = ( 0.5714286 0.2500000 0.6785714), wk = 0.0038168 k( 186) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0038168 k( 187) = ( 0.5535714 0.2500000 0.6964286), wk = 0.0038168 k( 188) = ( 0.5446429 0.2500000 0.7053571), wk = 0.0038168 k( 189) = ( 0.5357143 0.2500000 0.7142857), wk = 0.0038168 k( 190) = ( 0.5267857 0.2500000 0.7232143), wk = 0.0038168 k( 191) = ( 0.5178571 0.2500000 0.7321429), wk = 0.0038168 k( 192) = ( 0.5089286 0.2500000 0.7410714), wk = 0.0038168 k( 193) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0038168 k( 194) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0038168 k( 195) = ( 0.5000000 0.2589286 0.7410714), wk = 0.0038168 k( 196) = ( 0.5000000 0.2678571 0.7321429), wk = 0.0038168 k( 197) = ( 0.5000000 0.2767857 0.7232143), wk = 0.0038168 k( 198) = ( 0.5000000 0.2857143 0.7142857), wk = 0.0038168 k( 199) = ( 0.5000000 0.2946429 0.7053571), wk = 0.0038168 k( 200) = ( 0.5000000 0.3035714 0.6964286), wk = 0.0038168 k( 201) = ( 0.5000000 0.3125000 0.6875000), wk = 0.0038168 k( 202) = ( 0.5000000 0.3214286 0.6785714), wk = 0.0038168 k( 203) = ( 0.5000000 0.3303571 0.6696429), wk = 0.0038168 k( 204) = ( 0.5000000 0.3392857 0.6607143), wk = 0.0038168 k( 205) = ( 0.5000000 0.3482143 0.6517857), wk = 0.0038168 k( 206) = ( 0.5000000 0.3571429 0.6428571), wk = 0.0038168 k( 207) = ( 0.5000000 0.3660714 0.6339286), wk = 0.0038168 k( 208) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0038168 k( 209) = ( 0.5000000 0.3839286 0.6160714), wk = 0.0038168 k( 210) = ( 0.5000000 0.3928571 0.6071429), wk = 0.0038168 k( 211) = ( 0.5000000 0.4017857 0.5982143), wk = 0.0038168 k( 212) = ( 0.5000000 0.4107143 0.5892857), wk = 0.0038168 k( 213) = ( 0.5000000 0.4196429 0.5803571), wk = 0.0038168 k( 214) = ( 0.5000000 0.4285714 0.5714286), wk = 0.0038168 k( 215) = ( 0.5000000 0.4375000 0.5625000), wk = 0.0038168 k( 216) = ( 0.5000000 0.4464286 0.5535714), wk = 0.0038168 k( 217) = ( 0.5000000 0.4553571 0.5446429), wk = 0.0038168 k( 218) = ( 0.5000000 0.4642857 0.5357143), wk = 0.0038168 k( 219) = ( 0.5000000 0.4732143 0.5267857), wk = 0.0038168 k( 220) = ( 0.5000000 0.4821429 0.5178571), wk = 0.0038168 k( 221) = ( 0.5000000 0.4910714 0.5089286), wk = 0.0038168 k( 222) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0038168 k( 223) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0038168 k( 224) = ( 0.4947917 0.4947917 0.5104167), wk = 0.0038168 k( 225) = ( 0.4895833 0.4895833 0.5208333), wk = 0.0038168 k( 226) = ( 0.4843750 0.4843750 0.5312500), wk = 0.0038168 k( 227) = ( 0.4791667 0.4791667 0.5416667), wk = 0.0038168 k( 228) = ( 0.4739583 0.4739583 0.5520833), wk = 0.0038168 k( 229) = ( 0.4687500 0.4687500 0.5625000), wk = 0.0038168 k( 230) = ( 0.4635417 0.4635417 0.5729167), wk = 0.0038168 k( 231) = ( 0.4583333 0.4583333 0.5833333), wk = 0.0038168 k( 232) = ( 0.4531250 0.4531250 0.5937500), wk = 0.0038168 k( 233) = ( 0.4479167 0.4479167 0.6041667), wk = 0.0038168 k( 234) = ( 0.4427083 0.4427083 0.6145833), wk = 0.0038168 k( 235) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0038168 k( 236) = ( 0.4322917 0.4322917 0.6354167), wk = 0.0038168 k( 237) = ( 0.4270833 0.4270833 0.6458333), wk = 0.0038168 k( 238) = ( 0.4218750 0.4218750 0.6562500), wk = 0.0038168 k( 239) = ( 0.4166667 0.4166667 0.6666667), wk = 0.0038168 k( 240) = ( 0.4114583 0.4114583 0.6770833), wk = 0.0038168 k( 241) = ( 0.4062500 0.4062500 0.6875000), wk = 0.0038168 k( 242) = ( 0.4010417 0.4010417 0.6979167), wk = 0.0038168 k( 243) = ( 0.3958333 0.3958333 0.7083333), wk = 0.0038168 k( 244) = ( 0.3906250 0.3906250 0.7187500), wk = 0.0038168 k( 245) = ( 0.3854167 0.3854167 0.7291667), wk = 0.0038168 k( 246) = ( 0.3802083 0.3802083 0.7395833), wk = 0.0038168 k( 247) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0038168 k( 248) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0038168 k( 249) = ( 0.6160714 0.2321429 0.6160714), wk = 0.0038168 k( 250) = ( 0.6071429 0.2142857 0.6071429), wk = 0.0038168 k( 251) = ( 0.5982143 0.1964286 0.5982143), wk = 0.0038168 k( 252) = ( 0.5892857 0.1785714 0.5892857), wk = 0.0038168 k( 253) = ( 0.5803571 0.1607143 0.5803571), wk = 0.0038168 k( 254) = ( 0.5714286 0.1428571 0.5714286), wk = 0.0038168 k( 255) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0038168 k( 256) = ( 0.5535714 0.1071429 0.5535714), wk = 0.0038168 k( 257) = ( 0.5446429 0.0892857 0.5446429), wk = 0.0038168 k( 258) = ( 0.5357143 0.0714286 0.5357143), wk = 0.0038168 k( 259) = ( 0.5267857 0.0535714 0.5267857), wk = 0.0038168 k( 260) = ( 0.5178571 0.0357143 0.5178571), wk = 0.0038168 k( 261) = ( 0.5089286 0.0178571 0.5089286), wk = 0.0038168 k( 262) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0038168 Dense grid: 71441 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 32455 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 240, 32) NL pseudopotentials 0.19 Mb ( 120, 102) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 1984) G-vector shells 0.00 Mb ( 472) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.47 Mb ( 240, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.10 Mb ( 102, 2, 32) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./K2Te.save/charge-density.dat Starting wfc are 40 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.4 secs Computing kpt #: 2 total cpu time spent up to now is 2.9 secs Computing kpt #: 3 total cpu time spent up to now is 3.3 secs Computing kpt #: 4 total cpu time spent up to now is 3.8 secs Computing kpt #: 5 total cpu time spent up to now is 4.2 secs Computing kpt #: 6 total cpu time spent up to now is 4.6 secs Computing kpt #: 7 total cpu time spent up to now is 5.0 secs Computing kpt #: 8 total cpu time spent up to now is 5.3 secs Computing kpt #: 9 total cpu time spent up to now is 5.7 secs Computing kpt #: 10 total cpu time spent up to now is 6.0 secs Computing kpt #: 11 total cpu time spent up to now is 6.4 secs Computing kpt #: 12 total cpu time spent up to now is 6.7 secs Computing kpt #: 13 total cpu time spent up to now is 7.0 secs Computing kpt #: 14 total cpu time spent up to now is 7.4 secs Computing kpt #: 15 total cpu time spent up to now is 7.7 secs Computing kpt #: 16 total cpu time spent up to now is 8.0 secs Computing kpt #: 17 total cpu time spent up to now is 8.4 secs Computing kpt #: 18 total cpu time spent up to now is 8.7 secs Computing kpt #: 19 total cpu time spent up to now is 9.0 secs Computing kpt #: 20 total cpu time spent up to now is 9.3 secs Computing kpt #: 21 total cpu time spent up to now is 9.7 secs Computing kpt #: 22 total cpu time spent up to now is 10.0 secs Computing kpt #: 23 total cpu time spent up to now is 10.4 secs Computing kpt #: 24 total cpu time spent up to now is 10.7 secs Computing kpt #: 25 total cpu time spent up to now is 11.0 secs Computing kpt #: 26 total cpu time spent up to now is 11.4 secs Computing kpt #: 27 total cpu time spent up to now is 11.7 secs Computing kpt #: 28 total cpu time spent up to now is 12.0 secs Computing kpt #: 29 total cpu time spent up to now is 12.4 secs Computing kpt #: 30 total cpu time spent up to now is 12.7 secs Computing kpt #: 31 total cpu time spent up to now is 13.1 secs Computing kpt #: 32 total cpu time spent up to now is 13.4 secs Computing kpt #: 33 total cpu time spent up to now is 13.8 secs Computing kpt #: 34 total cpu time spent up to now is 14.1 secs Computing kpt #: 35 total cpu time spent up to now is 14.5 secs Computing kpt #: 36 total cpu time spent up to now is 14.9 secs Computing kpt #: 37 total cpu time spent up to now is 15.2 secs Computing kpt #: 38 total cpu time spent up to now is 15.6 secs Computing kpt #: 39 total cpu time spent up to now is 15.9 secs Computing kpt #: 40 total cpu time spent up to now is 16.3 secs Computing kpt #: 41 total cpu time spent up to now is 16.7 secs Computing kpt #: 42 total cpu time spent up to now is 17.1 secs Computing kpt #: 43 total cpu time spent up to now is 17.4 secs Computing kpt #: 44 total cpu time spent up to now is 17.8 secs Computing kpt #: 45 total cpu time spent up to now is 18.2 secs Computing kpt #: 46 total cpu time spent up to now is 18.6 secs Computing kpt #: 47 total cpu time spent up to now is 19.0 secs Computing kpt #: 48 total cpu time spent up to now is 19.4 secs Computing kpt #: 49 total cpu time spent up to now is 19.8 secs Computing kpt #: 50 total cpu time spent up to now is 20.2 secs Computing kpt #: 51 total cpu time spent up to now is 20.5 secs Computing kpt #: 52 total cpu time spent up to now is 20.8 secs Computing kpt #: 53 total cpu time spent up to now is 21.2 secs Computing kpt #: 54 total cpu time spent up to now is 21.5 secs Computing kpt #: 55 total cpu time spent up to now is 21.8 secs Computing kpt #: 56 total cpu time spent up to now is 22.1 secs Computing kpt #: 57 total cpu time spent up to now is 22.4 secs Computing kpt #: 58 total cpu time spent up to now is 22.7 secs Computing kpt #: 59 total cpu time spent up to now is 23.0 secs Computing kpt #: 60 total cpu time spent up to now is 23.2 secs Computing kpt #: 61 total cpu time spent up to now is 23.5 secs Computing kpt #: 62 total cpu time spent up to now is 23.8 secs Computing kpt #: 63 total cpu time spent up to now is 24.0 secs Computing kpt #: 64 total cpu time spent up to now is 24.3 secs Computing kpt #: 65 total cpu time spent up to now is 24.6 secs Computing kpt #: 66 total cpu time spent up to now is 24.9 secs Computing kpt #: 67 total cpu time spent up to now is 25.2 secs Computing kpt #: 68 total cpu time spent up to now is 25.5 secs Computing kpt #: 69 total cpu time spent up to now is 25.7 secs Computing kpt #: 70 total cpu time spent up to now is 26.1 secs Computing kpt #: 71 total cpu time spent up to now is 26.4 secs Computing kpt #: 72 total cpu time spent up to now is 26.7 secs Computing kpt #: 73 total cpu time spent up to now is 27.1 secs Computing kpt #: 74 total cpu time spent up to now is 27.4 secs Computing kpt #: 75 total cpu time spent up to now is 27.7 secs Computing kpt #: 76 total cpu time spent up to now is 28.1 secs Computing kpt #: 77 total cpu time spent up to now is 28.4 secs Computing kpt #: 78 total cpu time spent up to now is 28.7 secs Computing kpt #: 79 total cpu time spent up to now is 29.0 secs Computing kpt #: 80 total cpu time spent up to now is 29.3 secs Computing kpt #: 81 total cpu time spent up to now is 29.6 secs Computing kpt #: 82 total cpu time spent up to now is 29.8 secs Computing kpt #: 83 total cpu time spent up to now is 30.1 secs Computing kpt #: 84 total cpu time spent up to now is 30.4 secs Computing kpt #: 85 total cpu time spent up to now is 30.7 secs Computing kpt #: 86 total cpu time spent up to now is 30.9 secs Computing kpt #: 87 total cpu time spent up to now is 31.2 secs Computing kpt #: 88 total cpu time spent up to now is 31.5 secs Computing kpt #: 89 total cpu time spent up to now is 31.7 secs Computing kpt #: 90 total cpu time spent up to now is 32.0 secs Computing kpt #: 91 total cpu time spent up to now is 32.3 secs Computing kpt #: 92 total cpu time spent up to now is 32.6 secs Computing kpt #: 93 total cpu time spent up to now is 32.8 secs Computing kpt #: 94 total cpu time spent up to now is 33.1 secs Computing kpt #: 95 total cpu time spent up to now is 33.4 secs Computing kpt #: 96 total cpu time spent up to now is 33.7 secs Computing kpt #: 97 total cpu time spent up to now is 33.9 secs Computing kpt #: 98 total cpu time spent up to now is 34.2 secs Computing kpt #: 99 total cpu time spent up to now is 34.5 secs Computing kpt #: 100 total cpu time spent up to now is 34.8 secs Computing kpt #: 101 total cpu time spent up to now is 35.0 secs Computing kpt #: 102 total cpu time spent up to now is 35.3 secs Computing kpt #: 103 total cpu time spent up to now is 35.6 secs Computing kpt #: 104 total cpu time spent up to now is 35.9 secs Computing kpt #: 105 total cpu time spent up to now is 36.3 secs Computing kpt #: 106 total cpu time spent up to now is 36.6 secs Computing kpt #: 107 total cpu time spent up to now is 36.9 secs Computing kpt #: 108 total cpu time spent up to now is 37.3 secs Computing kpt #: 109 total cpu time spent up to now is 37.7 secs Computing kpt #: 110 total cpu time spent up to now is 38.1 secs Computing kpt #: 111 total cpu time spent up to now is 38.5 secs Computing kpt #: 112 total cpu time spent up to now is 38.9 secs Computing kpt #: 113 total cpu time spent up to now is 39.4 secs Computing kpt #: 114 total cpu time spent up to now is 39.8 secs Computing kpt #: 115 total cpu time spent up to now is 40.4 secs Computing kpt #: 116 total cpu time spent up to now is 40.8 secs Computing kpt #: 117 total cpu time spent up to now is 41.3 secs Computing kpt #: 118 total cpu time spent up to now is 41.6 secs Computing kpt #: 119 total cpu time spent up to now is 42.1 secs Computing kpt #: 120 total cpu time spent up to now is 42.6 secs Computing kpt #: 121 total cpu time spent up to now is 43.1 secs Computing kpt #: 122 total cpu time spent up to now is 43.6 secs Computing kpt #: 123 total cpu time spent up to now is 44.0 secs Computing kpt #: 124 total cpu time spent up to now is 44.4 secs Computing kpt #: 125 total cpu time spent up to now is 44.8 secs Computing kpt #: 126 total cpu time spent up to now is 45.2 secs Computing kpt #: 127 total cpu time spent up to now is 45.6 secs Computing kpt #: 128 total cpu time spent up to now is 45.9 secs Computing kpt #: 129 total cpu time spent up to now is 46.3 secs Computing kpt #: 130 total cpu time spent up to now is 46.6 secs Computing kpt #: 131 total cpu time spent up to now is 46.9 secs Computing kpt #: 132 total cpu time spent up to now is 47.2 secs Computing kpt #: 133 total cpu time spent up to now is 47.5 secs Computing kpt #: 134 total cpu time spent up to now is 47.7 secs Computing kpt #: 135 total cpu time spent up to now is 48.0 secs Computing kpt #: 136 total cpu time spent up to now is 48.3 secs Computing kpt #: 137 total cpu time spent up to now is 48.6 secs Computing kpt #: 138 total cpu time spent up to now is 48.8 secs Computing kpt #: 139 total cpu time spent up to now is 49.1 secs Computing kpt #: 140 total cpu time spent up to now is 49.4 secs Computing kpt #: 141 total cpu time spent up to now is 49.7 secs Computing kpt #: 142 total cpu time spent up to now is 49.9 secs Computing kpt #: 143 total cpu time spent up to now is 50.2 secs Computing kpt #: 144 total cpu time spent up to now is 50.5 secs Computing kpt #: 145 total cpu time spent up to now is 50.7 secs Computing kpt #: 146 total cpu time spent up to now is 51.0 secs Computing kpt #: 147 total cpu time spent up to now is 51.3 secs Computing kpt #: 148 total cpu time spent up to now is 51.5 secs Computing kpt #: 149 total cpu time spent up to now is 51.8 secs Computing kpt #: 150 total cpu time spent up to now is 52.0 secs Computing kpt #: 151 total cpu time spent up to now is 52.3 secs Computing kpt #: 152 total cpu time spent up to now is 52.5 secs Computing kpt #: 153 total cpu time spent up to now is 52.8 secs Computing kpt #: 154 total cpu time spent up to now is 53.1 secs Computing kpt #: 155 total cpu time spent up to now is 53.3 secs Computing kpt #: 156 total cpu time spent up to now is 53.6 secs Computing kpt #: 157 total cpu time spent up to now is 53.8 secs Computing kpt #: 158 total cpu time spent up to now is 54.1 secs Computing kpt #: 159 total cpu time spent up to now is 54.3 secs Computing kpt #: 160 total cpu time spent up to now is 54.6 secs Computing kpt #: 161 total cpu time spent up to now is 54.9 secs Computing kpt #: 162 total cpu time spent up to now is 55.2 secs Computing kpt #: 163 total cpu time spent up to now is 55.4 secs Computing kpt #: 164 total cpu time spent up to now is 55.7 secs Computing kpt #: 165 total cpu time spent up to now is 56.0 secs Computing kpt #: 166 total cpu time spent up to now is 56.3 secs Computing kpt #: 167 total cpu time spent up to now is 56.6 secs Computing kpt #: 168 total cpu time spent up to now is 56.8 secs Computing kpt #: 169 total cpu time spent up to now is 57.1 secs Computing kpt #: 170 total cpu time spent up to now is 57.4 secs Computing kpt #: 171 total cpu time spent up to now is 57.8 secs Computing kpt #: 172 total cpu time spent up to now is 58.1 secs Computing kpt #: 173 total cpu time spent up to now is 58.4 secs Computing kpt #: 174 total cpu time spent up to now is 58.7 secs Computing kpt #: 175 total cpu time spent up to now is 59.1 secs Computing kpt #: 176 total cpu time spent up to now is 59.4 secs Computing kpt #: 177 total cpu time spent up to now is 59.7 secs Computing kpt #: 178 total cpu time spent up to now is 60.1 secs Computing kpt #: 179 total cpu time spent up to now is 60.4 secs Computing kpt #: 180 total cpu time spent up to now is 60.7 secs Computing kpt #: 181 total cpu time spent up to now is 61.1 secs Computing kpt #: 182 total cpu time spent up to now is 61.4 secs Computing kpt #: 183 total cpu time spent up to now is 61.7 secs Computing kpt #: 184 total cpu time spent up to now is 62.0 secs Computing kpt #: 185 total cpu time spent up to now is 62.4 secs Computing kpt #: 186 total cpu time spent up to now is 62.7 secs Computing kpt #: 187 total cpu time spent up to now is 63.0 secs Computing kpt #: 188 total cpu time spent up to now is 63.2 secs Computing kpt #: 189 total cpu time spent up to now is 63.5 secs Computing kpt #: 190 total cpu time spent up to now is 63.8 secs Computing kpt #: 191 total cpu time spent up to now is 64.1 secs Computing kpt #: 192 total cpu time spent up to now is 64.4 secs Computing kpt #: 193 total cpu time spent up to now is 64.6 secs Computing kpt #: 194 total cpu time spent up to now is 64.9 secs Computing kpt #: 195 total cpu time spent up to now is 65.2 secs Computing kpt #: 196 total cpu time spent up to now is 65.4 secs Computing kpt #: 197 total cpu time spent up to now is 65.7 secs Computing kpt #: 198 total cpu time spent up to now is 66.0 secs Computing kpt #: 199 total cpu time spent up to now is 66.3 secs Computing kpt #: 200 total cpu time spent up to now is 66.6 secs Computing kpt #: 201 total cpu time spent up to now is 66.9 secs Computing kpt #: 202 total cpu time spent up to now is 67.2 secs Computing kpt #: 203 total cpu time spent up to now is 67.6 secs Computing kpt #: 204 total cpu time spent up to now is 67.9 secs Computing kpt #: 205 total cpu time spent up to now is 68.2 secs Computing kpt #: 206 total cpu time spent up to now is 68.5 secs Computing kpt #: 207 total cpu time spent up to now is 68.7 secs Computing kpt #: 208 total cpu time spent up to now is 69.0 secs Computing kpt #: 209 total cpu time spent up to now is 69.3 secs Computing kpt #: 210 total cpu time spent up to now is 69.6 secs Computing kpt #: 211 total cpu time spent up to now is 69.9 secs Computing kpt #: 212 total cpu time spent up to now is 70.2 secs Computing kpt #: 213 total cpu time spent up to now is 70.4 secs Computing kpt #: 214 total cpu time spent up to now is 70.7 secs Computing kpt #: 215 total cpu time spent up to now is 71.0 secs Computing kpt #: 216 total cpu time spent up to now is 71.3 secs Computing kpt #: 217 total cpu time spent up to now is 71.5 secs Computing kpt #: 218 total cpu time spent up to now is 71.8 secs Computing kpt #: 219 total cpu time spent up to now is 72.0 secs Computing kpt #: 220 total cpu time spent up to now is 72.3 secs Computing kpt #: 221 total cpu time spent up to now is 72.5 secs Computing kpt #: 222 total cpu time spent up to now is 72.8 secs Computing kpt #: 223 total cpu time spent up to now is 75.1 secs Computing kpt #: 224 total cpu time spent up to now is 75.4 secs Computing kpt #: 225 total cpu time spent up to now is 75.6 secs Computing kpt #: 226 total cpu time spent up to now is 75.9 secs Computing kpt #: 227 total cpu time spent up to now is 76.1 secs Computing kpt #: 228 total cpu time spent up to now is 76.4 secs Computing kpt #: 229 total cpu time spent up to now is 76.7 secs Computing kpt #: 230 total cpu time spent up to now is 76.9 secs Computing kpt #: 231 total cpu time spent up to now is 77.2 secs Computing kpt #: 232 total cpu time spent up to now is 77.5 secs Computing kpt #: 233 total cpu time spent up to now is 77.8 secs Computing kpt #: 234 total cpu time spent up to now is 78.0 secs Computing kpt #: 235 total cpu time spent up to now is 78.3 secs Computing kpt #: 236 total cpu time spent up to now is 78.6 secs Computing kpt #: 237 total cpu time spent up to now is 78.9 secs Computing kpt #: 238 total cpu time spent up to now is 79.2 secs Computing kpt #: 239 total cpu time spent up to now is 79.5 secs Computing kpt #: 240 total cpu time spent up to now is 79.8 secs Computing kpt #: 241 total cpu time spent up to now is 80.1 secs Computing kpt #: 242 total cpu time spent up to now is 80.5 secs Computing kpt #: 243 total cpu time spent up to now is 80.8 secs Computing kpt #: 244 total cpu time spent up to now is 81.1 secs Computing kpt #: 245 total cpu time spent up to now is 81.5 secs Computing kpt #: 246 total cpu time spent up to now is 81.8 secs Computing kpt #: 247 total cpu time spent up to now is 82.1 secs Computing kpt #: 248 total cpu time spent up to now is 82.4 secs Computing kpt #: 249 total cpu time spent up to now is 82.7 secs Computing kpt #: 250 total cpu time spent up to now is 83.0 secs Computing kpt #: 251 total cpu time spent up to now is 83.4 secs Computing kpt #: 252 total cpu time spent up to now is 83.9 secs Computing kpt #: 253 total cpu time spent up to now is 84.3 secs Computing kpt #: 254 total cpu time spent up to now is 84.6 secs Computing kpt #: 255 total cpu time spent up to now is 85.0 secs Computing kpt #: 256 total cpu time spent up to now is 85.4 secs Computing kpt #: 257 total cpu time spent up to now is 85.8 secs Computing kpt #: 258 total cpu time spent up to now is 86.2 secs Computing kpt #: 259 total cpu time spent up to now is 86.6 secs Computing kpt #: 260 total cpu time spent up to now is 87.0 secs Computing kpt #: 261 total cpu time spent up to now is 87.3 secs Computing kpt #: 262 total cpu time spent up to now is 87.7 secs ethr = 4.17E-08, avg # of iterations = 23.6 total cpu time spent up to now is 87.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4015 PWs) bands (ev): -27.5971 -27.5971 -27.5708 -27.5708 -11.3242 -11.3242 -11.2204 -11.2204 -11.0623 -11.0623 -11.0623 -11.0623 -10.9533 -10.9533 -10.9533 -10.9533 -6.5698 -6.5698 1.4355 1.4355 2.0822 2.0822 2.0822 2.0822 4.1402 4.1402 6.9190 6.9190 6.9190 6.9190 8.4358 8.4358 k = 0.0128-0.0074 0.0105 ( 4015 PWs) bands (ev): -27.5971 -27.5971 -27.5708 -27.5708 -11.3241 -11.3241 -11.2205 -11.2205 -11.0623 -11.0623 -11.0621 -11.0621 -10.9535 -10.9535 -10.9533 -10.9533 -6.5695 -6.5695 1.4349 1.4349 2.0803 2.0803 2.0822 2.0822 4.1452 4.1452 6.9174 6.9174 6.9201 6.9201 8.4339 8.4339 k = 0.0256-0.0148 0.0209 ( 4015 PWs) bands (ev): -27.5971 -27.5971 -27.5708 -27.5708 -11.3240 -11.3240 -11.2208 -11.2208 -11.0625 -11.0625 -11.0617 -11.0617 -10.9541 -10.9541 -10.9532 -10.9532 -6.5687 -6.5687 1.4332 1.4332 2.0750 2.0750 2.0824 2.0824 4.1601 4.1601 6.9124 6.9124 6.9235 6.9235 8.4235 8.4235 k = 0.0385-0.0222 0.0314 ( 4031 PWs) bands (ev): -27.5971 -27.5971 -27.5709 -27.5709 -11.3238 -11.3238 -11.2212 -11.2212 -11.0627 -11.0627 -11.0611 -11.0611 -10.9551 -10.9551 -10.9531 -10.9531 -6.5673 -6.5673 1.4304 1.4304 2.0662 2.0662 2.0827 2.0827 4.1847 4.1847 6.9041 6.9041 6.9292 6.9292 8.3976 8.3976 k = 0.0513-0.0296 0.0419 ( 4027 PWs) bands (ev): -27.5970 -27.5970 -27.5710 -27.5710 -11.3235 -11.3235 -11.2218 -11.2218 -11.0630 -11.0630 -11.0602 -11.0602 -10.9565 -10.9565 -10.9529 -10.9529 -6.5653 -6.5653 1.4263 1.4263 2.0546 2.0546 2.0831 2.0831 4.2185 4.2185 6.8922 6.8922 6.9371 6.9371 8.3580 8.3580 k = 0.0641-0.0370 0.0523 ( 4019 PWs) bands (ev): -27.5968 -27.5968 -27.5711 -27.5711 -11.3232 -11.3232 -11.2225 -11.2225 -11.0634 -11.0634 -11.0589 -11.0589 -10.9582 -10.9582 -10.9526 -10.9526 -6.5628 -6.5628 1.4211 1.4211 2.0405 2.0405 2.0835 2.0835 4.2610 4.2610 6.8767 6.8767 6.9472 6.9472 8.3076 8.3076 k = 0.0769-0.0444 0.0628 ( 4019 PWs) bands (ev): -27.5967 -27.5967 -27.5712 -27.5712 -11.3227 -11.3227 -11.2234 -11.2234 -11.0638 -11.0638 -11.0575 -11.0575 -10.9603 -10.9603 -10.9523 -10.9523 -6.5598 -6.5598 1.4146 1.4146 2.0245 2.0245 2.0841 2.0841 4.3116 4.3116 6.8572 6.8572 6.9595 6.9595 8.2481 8.2481 k = 0.0897-0.0518 0.0733 ( 4019 PWs) bands (ev): -27.5965 -27.5965 -27.5714 -27.5714 -11.3222 -11.3222 -11.2245 -11.2245 -11.0644 -11.0644 -11.0558 -11.0558 -10.9627 -10.9627 -10.9520 -10.9520 -6.5563 -6.5563 1.4069 1.4069 2.0072 2.0072 2.0848 2.0848 4.3697 4.3697 6.8338 6.8338 6.9741 6.9741 8.1808 8.1808 k = 0.1026-0.0592 0.0837 ( 4015 PWs) bands (ev): -27.5963 -27.5963 -27.5716 -27.5716 -11.3217 -11.3217 -11.2258 -11.2258 -11.0650 -11.0650 -11.0538 -11.0538 -10.9654 -10.9654 -10.9516 -10.9516 -6.5523 -6.5523 1.3978 1.3978 1.9891 1.9891 2.0856 2.0856 4.4344 4.4344 6.8064 6.8064 6.9908 6.9908 8.1072 8.1072 k = 0.1154-0.0666 0.0942 ( 4031 PWs) bands (ev): -27.5960 -27.5960 -27.5719 -27.5719 -11.3212 -11.3212 -11.2273 -11.2273 -11.0657 -11.0657 -11.0516 -11.0516 -10.9683 -10.9683 -10.9512 -10.9512 -6.5478 -6.5478 1.3875 1.3875 1.9707 1.9707 2.0864 2.0864 4.5051 4.5051 6.7751 6.7751 7.0097 7.0097 8.0283 8.0283 k = 0.1282-0.0740 0.1047 ( 4039 PWs) bands (ev): -27.5958 -27.5958 -27.5721 -27.5721 -11.3206 -11.3206 -11.2289 -11.2289 -11.0665 -11.0665 -11.0492 -11.0492 -10.9714 -10.9714 -10.9507 -10.9507 -6.5430 -6.5430 1.3758 1.3758 1.9525 1.9525 2.0873 2.0873 4.5809 4.5809 6.7401 6.7401 7.0307 7.0307 7.9454 7.9454 k = 0.1410-0.0814 0.1151 ( 4039 PWs) bands (ev): -27.5955 -27.5955 -27.5724 -27.5724 -11.3200 -11.3200 -11.2308 -11.2308 -11.0673 -11.0673 -11.0465 -11.0465 -10.9747 -10.9747 -10.9502 -10.9502 -6.5378 -6.5378 1.3629 1.3629 1.9349 1.9349 2.0883 2.0883 4.6612 4.6612 6.7021 6.7021 7.0538 7.0538 7.8595 7.8595 k = 0.1538-0.0888 0.1256 ( 4040 PWs) bands (ev): -27.5952 -27.5952 -27.5727 -27.5727 -11.3194 -11.3194 -11.2328 -11.2328 -11.0682 -11.0682 -11.0435 -11.0435 -10.9782 -10.9782 -10.9497 -10.9497 -6.5322 -6.5322 1.3489 1.3489 1.9182 1.9182 2.0893 2.0893 4.7449 4.7449 6.6616 6.6616 7.0789 7.0789 7.7715 7.7715 k = 0.1667-0.0962 0.1361 ( 4048 PWs) bands (ev): -27.5949 -27.5949 -27.5730 -27.5730 -11.3188 -11.3188 -11.2351 -11.2351 -11.0691 -11.0691 -11.0404 -11.0404 -10.9818 -10.9818 -10.9491 -10.9491 -6.5263 -6.5263 1.3337 1.3337 1.9026 1.9026 2.0904 2.0904 4.8311 4.8311 6.6197 6.6197 7.1060 7.1060 7.6822 7.6822 k = 0.1795-0.1036 0.1466 ( 4040 PWs) bands (ev): -27.5946 -27.5946 -27.5733 -27.5733 -11.3182 -11.3182 -11.2375 -11.2375 -11.0701 -11.0701 -11.0371 -11.0371 -10.9854 -10.9854 -10.9485 -10.9485 -6.5202 -6.5202 1.3177 1.3177 1.8883 1.8883 2.0915 2.0915 4.9187 4.9187 6.5776 6.5776 7.1350 7.1350 7.5924 7.5924 k = 0.1923-0.1110 0.1570 ( 4024 PWs) bands (ev): -27.5942 -27.5942 -27.5735 -27.5735 -11.3176 -11.3176 -11.2401 -11.2401 -11.0711 -11.0711 -11.0335 -11.0335 -10.9890 -10.9890 -10.9479 -10.9479 -6.5139 -6.5139 1.3010 1.3010 1.8752 1.8752 2.0926 2.0926 5.0062 5.0062 6.5370 6.5370 7.1659 7.1659 7.5027 7.5027 k = 0.2051-0.1184 0.1675 ( 4024 PWs) bands (ev): -27.5939 -27.5939 -27.5739 -27.5739 -11.3171 -11.3171 -11.2430 -11.2430 -11.0721 -11.0721 -11.0298 -11.0298 -10.9926 -10.9926 -10.9472 -10.9472 -6.5073 -6.5073 1.2837 1.2837 1.8635 1.8635 2.0938 2.0938 5.0919 5.0919 6.5000 6.5000 7.1986 7.1986 7.4137 7.4137 k = 0.2179-0.1258 0.1780 ( 4044 PWs) bands (ev): -27.5936 -27.5936 -27.5742 -27.5742 -11.3166 -11.3166 -11.2460 -11.2460 -11.0732 -11.0732 -11.0260 -11.0260 -10.9962 -10.9962 -10.9466 -10.9466 -6.5007 -6.5007 1.2660 1.2660 1.8530 1.8530 2.0949 2.0949 5.1735 5.1735 6.4692 6.4692 7.2328 7.2328 7.3260 7.3260 k = 0.2308-0.1332 0.1884 ( 4044 PWs) bands (ev): -27.5932 -27.5932 -27.5746 -27.5746 -11.3161 -11.3161 -11.2491 -11.2491 -11.0743 -11.0743 -11.0221 -11.0221 -10.9997 -10.9997 -10.9459 -10.9459 -6.4939 -6.4939 1.2482 1.2482 1.8438 1.8438 2.0961 2.0961 5.2482 5.2482 6.4477 6.4477 7.2387 7.2387 7.2700 7.2700 k = 0.2436-0.1406 0.1989 ( 4052 PWs) bands (ev): -27.5928 -27.5928 -27.5749 -27.5749 -11.3157 -11.3157 -11.2525 -11.2525 -11.0754 -11.0754 -11.0180 -11.0180 -11.0031 -11.0031 -10.9453 -10.9453 -6.4872 -6.4872 1.2304 1.2304 1.8358 1.8358 2.0972 2.0972 5.3127 5.3127 6.4392 6.4392 7.1552 7.1552 7.3068 7.3068 k = 0.2564-0.1480 0.2094 ( 4052 PWs) bands (ev): -27.5924 -27.5924 -27.5753 -27.5753 -11.3153 -11.3153 -11.2559 -11.2559 -11.0765 -11.0765 -11.0139 -11.0139 -11.0064 -11.0064 -10.9446 -10.9446 -6.4804 -6.4804 1.2129 1.2129 1.8288 1.8288 2.0984 2.0984 5.3636 5.3636 6.4473 6.4473 7.0735 7.0735 7.3456 7.3456 k = 0.2692-0.1554 0.2198 ( 4044 PWs) bands (ev): -27.5921 -27.5921 -27.5756 -27.5756 -11.3150 -11.3150 -11.2594 -11.2594 -11.0776 -11.0776 -11.0098 -11.0098 -11.0095 -11.0095 -10.9439 -10.9439 -6.4736 -6.4736 1.1957 1.1957 1.8227 1.8227 2.0995 2.0995 5.3986 5.3986 6.4748 6.4748 6.9944 6.9944 7.3857 7.3857 k = 0.2821-0.1628 0.2303 ( 4048 PWs) bands (ev): -27.5917 -27.5917 -27.5760 -27.5760 -11.3147 -11.3147 -11.2631 -11.2631 -11.0786 -11.0786 -11.0125 -11.0125 -11.0056 -11.0056 -10.9432 -10.9432 -6.4670 -6.4670 1.1791 1.1791 1.8175 1.8175 2.1006 2.1006 5.4167 5.4167 6.5229 6.5229 6.9183 6.9183 7.4269 7.4269 k = 0.2949-0.1702 0.2408 ( 4056 PWs) bands (ev): -27.5914 -27.5914 -27.5763 -27.5763 -11.3145 -11.3145 -11.2668 -11.2668 -11.0797 -11.0797 -11.0152 -11.0152 -11.0014 -11.0014 -10.9426 -10.9426 -6.4604 -6.4604 1.1631 1.1631 1.8131 1.8131 2.1016 2.1016 5.4193 5.4193 6.5903 6.5903 6.8455 6.8455 7.4690 7.4690 k = 0.3077-0.1776 0.2512 ( 4056 PWs) bands (ev): -27.5910 -27.5910 -27.5766 -27.5766 -11.3143 -11.3143 -11.2705 -11.2705 -11.0807 -11.0807 -11.0178 -11.0178 -10.9973 -10.9973 -10.9420 -10.9420 -6.4541 -6.4541 1.1479 1.1479 1.8093 1.8093 2.1026 2.1026 5.4091 5.4091 6.6747 6.6747 6.7761 6.7761 7.5117 7.5117 k = 0.3205-0.1850 0.2617 ( 4052 PWs) bands (ev): -27.5907 -27.5907 -27.5769 -27.5769 -11.3141 -11.3141 -11.2741 -11.2741 -11.0817 -11.0817 -11.0202 -11.0202 -10.9933 -10.9933 -10.9413 -10.9413 -6.4479 -6.4479 1.1335 1.1335 1.8061 1.8061 2.1035 2.1035 5.3893 5.3893 6.7103 6.7103 6.7728 6.7728 7.5548 7.5548 k = 0.3333-0.1925 0.2722 ( 4056 PWs) bands (ev): -27.5904 -27.5904 -27.5772 -27.5772 -11.3140 -11.3140 -11.2778 -11.2778 -11.0827 -11.0827 -11.0224 -11.0224 -10.9894 -10.9894 -10.9407 -10.9407 -6.4420 -6.4420 1.1199 1.1199 1.8034 1.8034 2.1044 2.1044 5.3631 5.3631 6.6484 6.6484 6.8817 6.8817 7.5981 7.5981 k = 0.3462-0.1999 0.2826 ( 4056 PWs) bands (ev): -27.5901 -27.5901 -27.5775 -27.5775 -11.3139 -11.3139 -11.2813 -11.2813 -11.0836 -11.0836 -11.0245 -11.0245 -10.9856 -10.9856 -10.9402 -10.9402 -6.4364 -6.4364 1.1074 1.1074 1.8012 1.8012 2.1053 2.1053 5.3329 5.3329 6.5905 6.5905 6.9988 6.9988 7.6411 7.6411 k = 0.3590-0.2073 0.2931 ( 4064 PWs) bands (ev): -27.5898 -27.5898 -27.5778 -27.5778 -11.3138 -11.3138 -11.2847 -11.2847 -11.0845 -11.0845 -11.0263 -11.0263 -10.9820 -10.9820 -10.9396 -10.9396 -6.4311 -6.4311 1.0958 1.0958 1.7993 1.7993 2.1061 2.1061 5.3007 5.3007 6.5367 6.5367 7.1221 7.1221 7.6836 7.6836 k = 0.3718-0.2147 0.3036 ( 4064 PWs) bands (ev): -27.5895 -27.5895 -27.5780 -27.5780 -11.3138 -11.3138 -11.2880 -11.2880 -11.0853 -11.0853 -11.0280 -11.0280 -10.9786 -10.9786 -10.9391 -10.9391 -6.4262 -6.4262 1.0853 1.0853 1.7977 1.7977 2.1068 2.1068 5.2681 5.2681 6.4872 6.4872 7.2499 7.2499 7.7252 7.7252 k = 0.3846-0.2221 0.3140 ( 4064 PWs) bands (ev): -27.5893 -27.5893 -27.5783 -27.5783 -11.3138 -11.3138 -11.2910 -11.2910 -11.0860 -11.0860 -11.0294 -11.0294 -10.9755 -10.9755 -10.9387 -10.9387 -6.4216 -6.4216 1.0757 1.0757 1.7965 1.7965 2.1075 2.1075 5.2363 5.2363 6.4420 6.4420 7.3807 7.3807 7.7653 7.7653 k = 0.3974-0.2295 0.3245 ( 4068 PWs) bands (ev): -27.5891 -27.5891 -27.5785 -27.5785 -11.3138 -11.3138 -11.2939 -11.2939 -11.0867 -11.0867 -11.0307 -11.0307 -10.9726 -10.9726 -10.9383 -10.9383 -6.4175 -6.4175 1.0672 1.0672 1.7955 1.7955 2.1080 2.1080 5.2060 5.2060 6.4014 6.4014 7.5132 7.5132 7.8035 7.8035 k = 0.4103-0.2369 0.3350 ( 4064 PWs) bands (ev): -27.5888 -27.5888 -27.5787 -27.5787 -11.3138 -11.3138 -11.2964 -11.2964 -11.0873 -11.0873 -11.0318 -11.0318 -10.9700 -10.9700 -10.9379 -10.9379 -6.4137 -6.4137 1.0597 1.0597 1.7946 1.7946 2.1086 2.1086 5.1781 5.1781 6.3653 6.3653 7.6461 7.6461 7.8392 7.8392 k = 0.4231-0.2443 0.3454 ( 4064 PWs) bands (ev): -27.5886 -27.5886 -27.5788 -27.5788 -11.3138 -11.3138 -11.2987 -11.2987 -11.0879 -11.0879 -11.0328 -11.0328 -10.9677 -10.9677 -10.9375 -10.9375 -6.4105 -6.4105 1.0533 1.0533 1.7940 1.7940 2.1090 2.1090 5.1530 5.1530 6.3339 6.3339 7.7780 7.7780 7.8718 7.8718 k = 0.4359-0.2517 0.3559 ( 4056 PWs) bands (ev): -27.5885 -27.5885 -27.5790 -27.5790 -11.3138 -11.3138 -11.3007 -11.3007 -11.0883 -11.0883 -11.0336 -11.0336 -10.9657 -10.9657 -10.9372 -10.9372 -6.4077 -6.4077 1.0478 1.0478 1.7935 1.7935 2.1094 2.1094 5.1312 5.1312 6.3072 6.3072 7.9008 7.9008 7.9068 7.9068 k = 0.4487-0.2591 0.3664 ( 4060 PWs) bands (ev): -27.5884 -27.5884 -27.5791 -27.5791 -11.3138 -11.3138 -11.3023 -11.3023 -11.0887 -11.0887 -11.0342 -11.0342 -10.9640 -10.9640 -10.9370 -10.9370 -6.4053 -6.4053 1.0434 1.0434 1.7931 1.7931 2.1097 2.1097 5.1129 5.1129 6.2853 6.2853 7.9255 7.9255 8.0298 8.0298 k = 0.4615-0.2665 0.3768 ( 4060 PWs) bands (ev): -27.5883 -27.5883 -27.5792 -27.5792 -11.3139 -11.3139 -11.3036 -11.3036 -11.0890 -11.0890 -11.0347 -11.0347 -10.9627 -10.9627 -10.9368 -10.9368 -6.4035 -6.4035 1.0400 1.0400 1.7928 1.7928 2.1100 2.1100 5.0984 5.0984 6.2682 6.2682 7.9454 7.9454 8.1426 8.1426 k = 0.4744-0.2739 0.3873 ( 4060 PWs) bands (ev): -27.5882 -27.5882 -27.5793 -27.5793 -11.3139 -11.3139 -11.3046 -11.3046 -11.0892 -11.0892 -11.0351 -11.0351 -10.9618 -10.9618 -10.9367 -10.9367 -6.4022 -6.4022 1.0375 1.0375 1.7926 1.7926 2.1102 2.1102 5.0880 5.0880 6.2560 6.2560 7.9601 7.9601 8.2378 8.2378 k = 0.4872-0.2813 0.3978 ( 4068 PWs) bands (ev): -27.5882 -27.5882 -27.5793 -27.5793 -11.3139 -11.3139 -11.3052 -11.3052 -11.0894 -11.0894 -11.0353 -11.0353 -10.9612 -10.9612 -10.9366 -10.9366 -6.4014 -6.4014 1.0361 1.0361 1.7925 1.7925 2.1103 2.1103 5.0817 5.0817 6.2486 6.2486 7.9690 7.9690 8.3039 8.3039 k = 0.5000-0.2887 0.4082 ( 4088 PWs) bands (ev): -27.5882 -27.5882 -27.5794 -27.5794 -11.3139 -11.3139 -11.3053 -11.3053 -11.0894 -11.0894 -11.0354 -11.0354 -10.9611 -10.9611 -10.9366 -10.9366 -6.4012 -6.4012 1.0356 1.0356 1.7924 1.7924 2.1103 2.1103 5.0796 5.0796 6.2462 6.2462 7.9720 7.9720 8.3278 8.3278 k = 0.5000-0.2887 0.4082 ( 4088 PWs) bands (ev): -27.5882 -27.5882 -27.5794 -27.5794 -11.3139 -11.3139 -11.3053 -11.3053 -11.0894 -11.0894 -11.0354 -11.0354 -10.9611 -10.9611 -10.9366 -10.9366 -6.4012 -6.4012 1.0356 1.0356 1.7924 1.7924 2.1103 2.1103 5.0796 5.0796 6.2462 6.2462 7.9720 7.9720 8.3278 8.3278 k = 0.5000-0.2742 0.4185 ( 4080 PWs) bands (ev): -27.5881 -27.5881 -27.5794 -27.5794 -11.3139 -11.3139 -11.3053 -11.3053 -11.0893 -11.0893 -11.0354 -11.0354 -10.9611 -10.9611 -10.9367 -10.9367 -6.4012 -6.4012 1.0363 1.0363 1.7920 1.7920 2.1094 2.1094 5.0812 5.0812 6.2484 6.2484 7.9718 7.9718 8.3201 8.3201 k = 0.5000-0.2598 0.4287 ( 4068 PWs) bands (ev): -27.5881 -27.5881 -27.5794 -27.5794 -11.3138 -11.3138 -11.3051 -11.3051 -11.0891 -11.0891 -11.0356 -11.0356 -10.9611 -10.9611 -10.9370 -10.9370 -6.4012 -6.4012 1.0386 1.0386 1.7906 1.7906 2.1069 2.1069 5.0859 5.0859 6.2550 6.2550 7.9710 7.9710 8.2983 8.2983 k = 0.5000-0.2454 0.4389 ( 4054 PWs) bands (ev): -27.5880 -27.5880 -27.5794 -27.5794 -11.3137 -11.3137 -11.3048 -11.3048 -11.0887 -11.0887 -11.0358 -11.0358 -10.9611 -10.9611 -10.9375 -10.9375 -6.4012 -6.4012 1.0424 1.0424 1.7883 1.7883 2.1028 2.1028 5.0938 5.0938 6.2659 6.2659 7.9682 7.9682 8.2664 8.2664 k = 0.5000-0.2309 0.4491 ( 4054 PWs) bands (ev): -27.5879 -27.5879 -27.5795 -27.5795 -11.3136 -11.3136 -11.3044 -11.3044 -11.0882 -11.0882 -11.0361 -11.0361 -10.9611 -10.9611 -10.9383 -10.9383 -6.4011 -6.4011 1.0476 1.0476 1.7850 1.7850 2.0971 2.0971 5.1046 5.1046 6.2811 6.2811 7.9609 7.9609 8.2305 8.2305 k = 0.5000-0.2165 0.4593 ( 4060 PWs) bands (ev): -27.5878 -27.5878 -27.5797 -27.5797 -11.3135 -11.3135 -11.3039 -11.3039 -11.0876 -11.0876 -11.0366 -11.0366 -10.9612 -10.9612 -10.9392 -10.9392 -6.4011 -6.4011 1.0541 1.0541 1.7809 1.7809 2.0902 2.0902 5.1182 5.1182 6.3004 6.3004 7.9450 7.9450 8.1974 8.1974 k = 0.5000-0.2021 0.4695 ( 4062 PWs) bands (ev): -27.5876 -27.5876 -27.5798 -27.5798 -11.3134 -11.3134 -11.3032 -11.3032 -11.0867 -11.0867 -11.0372 -11.0372 -10.9612 -10.9612 -10.9403 -10.9403 -6.4011 -6.4011 1.0620 1.0620 1.7758 1.7758 2.0820 2.0820 5.1344 5.1344 6.3239 6.3239 7.9163 7.9163 8.1733 8.1733 k = 0.5000-0.1876 0.4797 ( 4066 PWs) bands (ev): -27.5875 -27.5875 -27.5800 -27.5800 -11.3132 -11.3132 -11.3026 -11.3026 -11.0858 -11.0858 -11.0379 -11.0379 -10.9612 -10.9612 -10.9415 -10.9415 -6.4011 -6.4011 1.0710 1.0710 1.7699 1.7699 2.0730 2.0730 5.1530 5.1530 6.3513 6.3513 7.8735 7.8735 8.1594 8.1594 k = 0.5000-0.1732 0.4899 ( 4064 PWs) bands (ev): -27.5873 -27.5873 -27.5802 -27.5802 -11.3130 -11.3130 -11.3018 -11.3018 -11.0847 -11.0847 -11.0386 -11.0386 -10.9613 -10.9613 -10.9428 -10.9428 -6.4011 -6.4011 1.0811 1.0811 1.7630 1.7630 2.0634 2.0634 5.1735 5.1735 6.3825 6.3825 7.8192 7.8192 8.1399 8.1399 k = 0.5000-0.1588 0.5001 ( 4058 PWs) bands (ev): -27.5871 -27.5871 -27.5804 -27.5804 -11.3128 -11.3128 -11.3010 -11.3010 -11.0834 -11.0834 -11.0396 -11.0396 -10.9613 -10.9613 -10.9443 -10.9443 -6.4010 -6.4010 1.0921 1.0921 1.7554 1.7554 2.0533 2.0533 5.1956 5.1956 6.4173 6.4173 7.7572 7.7572 8.0818 8.0818 k = 0.5000-0.1443 0.5103 ( 4054 PWs) bands (ev): -27.5868 -27.5868 -27.5806 -27.5806 -11.3126 -11.3126 -11.3002 -11.3002 -11.0820 -11.0820 -11.0406 -11.0406 -10.9613 -10.9613 -10.9457 -10.9457 -6.4010 -6.4010 1.1037 1.1037 1.7471 1.7471 2.0432 2.0432 5.2189 5.2189 6.4557 6.4557 7.6907 7.6907 8.0099 8.0099 k = 0.5000-0.1299 0.5205 ( 4058 PWs) bands (ev): -27.5866 -27.5866 -27.5809 -27.5809 -11.3124 -11.3124 -11.2994 -11.2994 -11.0805 -11.0805 -11.0418 -11.0418 -10.9613 -10.9613 -10.9473 -10.9473 -6.4010 -6.4010 1.1159 1.1159 1.7381 1.7381 2.0332 2.0332 5.2429 5.2429 6.4973 6.4973 7.6215 7.6215 7.9381 7.9381 k = 0.5000-0.1155 0.5307 ( 4066 PWs) bands (ev): -27.5863 -27.5863 -27.5812 -27.5812 -11.3123 -11.3123 -11.2986 -11.2986 -11.0788 -11.0788 -11.0432 -11.0432 -10.9612 -10.9612 -10.9488 -10.9488 -6.4010 -6.4010 1.1283 1.1283 1.7287 1.7287 2.0236 2.0236 5.2670 5.2670 6.5420 6.5420 7.5510 7.5510 7.8694 7.8694 k = 0.5000-0.1010 0.5409 ( 4062 PWs) bands (ev): -27.5860 -27.5860 -27.5814 -27.5814 -11.3121 -11.3121 -11.2978 -11.2978 -11.0770 -11.0770 -11.0447 -11.0447 -10.9611 -10.9611 -10.9503 -10.9503 -6.4010 -6.4010 1.1405 1.1405 1.7191 1.7191 2.0147 2.0147 5.2905 5.2905 6.5897 6.5897 7.4799 7.4799 7.8052 7.8052 k = 0.5000-0.0866 0.5511 ( 4064 PWs) bands (ev): -27.5857 -27.5857 -27.5817 -27.5817 -11.3119 -11.3119 -11.2971 -11.2971 -11.0752 -11.0752 -11.0462 -11.0462 -10.9609 -10.9609 -10.9517 -10.9517 -6.4009 -6.4009 1.1524 1.1524 1.7095 1.7095 2.0067 2.0067 5.3129 5.3129 6.6401 6.6401 7.4089 7.4089 7.7469 7.7469 k = 0.5000-0.0722 0.5613 ( 4070 PWs) bands (ev): -27.5854 -27.5854 -27.5821 -27.5821 -11.3118 -11.3118 -11.2965 -11.2965 -11.0733 -11.0733 -11.0479 -11.0479 -10.9607 -10.9607 -10.9531 -10.9531 -6.4009 -6.4009 1.1634 1.1634 1.7004 1.7004 1.9997 1.9997 5.3335 5.3335 6.6930 6.6930 7.3383 7.3383 7.6955 7.6955 k = 0.5000-0.0577 0.5715 ( 4070 PWs) bands (ev): -27.5851 -27.5851 -27.5824 -27.5824 -11.3117 -11.3117 -11.2959 -11.2959 -11.0713 -11.0713 -11.0496 -11.0496 -10.9604 -10.9604 -10.9543 -10.9543 -6.4009 -6.4009 1.1732 1.1732 1.6922 1.6922 1.9938 1.9938 5.3515 5.3515 6.7482 6.7482 7.2685 7.2685 7.6519 7.6519 k = 0.5000-0.0433 0.5818 ( 4068 PWs) bands (ev): -27.5848 -27.5848 -27.5827 -27.5827 -11.3116 -11.3116 -11.2955 -11.2955 -11.0695 -11.0695 -11.0513 -11.0513 -10.9600 -10.9600 -10.9555 -10.9555 -6.4009 -6.4009 1.1814 1.1814 1.6851 1.6851 1.9892 1.9892 5.3663 5.3663 6.8053 6.8053 7.2000 7.2000 7.6171 7.6171 k = 0.5000-0.0289 0.5920 ( 4068 PWs) bands (ev): -27.5844 -27.5844 -27.5831 -27.5831 -11.3115 -11.3115 -11.2952 -11.2952 -11.0679 -11.0679 -11.0528 -11.0528 -10.9596 -10.9596 -10.9565 -10.9565 -6.4009 -6.4009 1.1876 1.1876 1.6798 1.6798 1.9858 1.9858 5.3773 5.3773 6.8637 6.8637 7.1335 7.1335 7.5916 7.5916 k = 0.5000-0.0144 0.6022 ( 4056 PWs) bands (ev): -27.5841 -27.5841 -27.5834 -27.5834 -11.3115 -11.3115 -11.2950 -11.2950 -11.0666 -11.0666 -11.0539 -11.0539 -10.9590 -10.9590 -10.9575 -10.9575 -6.4009 -6.4009 1.1915 1.1915 1.6764 1.6764 1.9838 1.9838 5.3841 5.3841 6.9208 6.9208 7.0714 7.0714 7.5761 7.5761 k = 0.5000 0.0000 0.6124 ( 4056 PWs) bands (ev): -27.5837 -27.5837 -27.5837 -27.5837 -11.3115 -11.3115 -11.2949 -11.2949 -11.0662 -11.0662 -11.0544 -11.0544 -10.9584 -10.9584 -10.9582 -10.9582 -6.4009 -6.4009 1.1928 1.1928 1.6753 1.6753 1.9831 1.9831 5.3864 5.3864 6.9569 6.9569 7.0337 7.0337 7.5709 7.5709 k = 0.5000 0.0000 0.6124 ( 4056 PWs) bands (ev): -27.5837 -27.5837 -27.5837 -27.5837 -11.3115 -11.3115 -11.2949 -11.2949 -11.0662 -11.0662 -11.0544 -11.0544 -10.9584 -10.9584 -10.9582 -10.9582 -6.4009 -6.4009 1.1928 1.1928 1.6753 1.6753 1.9831 1.9831 5.3864 5.3864 6.9569 6.9569 7.0337 7.0337 7.5709 7.5709 k = 0.4911 0.0155 0.6124 ( 4056 PWs) bands (ev): -27.5839 -27.5839 -27.5835 -27.5835 -11.3114 -11.3114 -11.2949 -11.2949 -11.0664 -11.0664 -11.0541 -11.0541 -10.9588 -10.9588 -10.9578 -10.9578 -6.4009 -6.4009 1.1922 1.1922 1.6758 1.6758 1.9837 1.9837 5.3863 5.3863 6.9344 6.9344 7.0564 7.0564 7.5735 7.5735 k = 0.4821 0.0309 0.6124 ( 4067 PWs) bands (ev): -27.5842 -27.5842 -27.5833 -27.5833 -11.3113 -11.3113 -11.2950 -11.2950 -11.0670 -11.0670 -11.0535 -11.0535 -10.9593 -10.9593 -10.9574 -10.9574 -6.4011 -6.4011 1.1903 1.1903 1.6772 1.6772 1.9853 1.9853 5.3859 5.3859 6.8923 6.8923 7.0998 7.0998 7.5809 7.5809 k = 0.4732 0.0464 0.6124 ( 4063 PWs) bands (ev): -27.5844 -27.5844 -27.5831 -27.5831 -11.3112 -11.3112 -11.2950 -11.2950 -11.0678 -11.0678 -11.0525 -11.0525 -10.9597 -10.9597 -10.9571 -10.9571 -6.4013 -6.4013 1.1875 1.1875 1.6793 1.6793 1.9880 1.9880 5.3852 5.3852 6.8465 6.8465 7.1490 7.1490 7.5923 7.5923 k = 0.4643 0.0619 0.6124 ( 4071 PWs) bands (ev): -27.5846 -27.5846 -27.5829 -27.5829 -11.3110 -11.3110 -11.2951 -11.2951 -11.0688 -11.0688 -11.0513 -11.0513 -10.9601 -10.9601 -10.9569 -10.9569 -6.4016 -6.4016 1.1839 1.1839 1.6818 1.6818 1.9917 1.9917 5.3842 5.3842 6.8008 6.8008 7.2012 7.2012 7.6071 7.6071 k = 0.4554 0.0773 0.6124 ( 4062 PWs) bands (ev): -27.5848 -27.5848 -27.5827 -27.5827 -11.3108 -11.3108 -11.2951 -11.2951 -11.0698 -11.0698 -11.0501 -11.0501 -10.9605 -10.9605 -10.9568 -10.9568 -6.4020 -6.4020 1.1798 1.1798 1.6846 1.6846 1.9962 1.9962 5.3828 5.3828 6.7567 6.7567 7.2554 7.2554 7.6245 7.6245 k = 0.4464 0.0928 0.6124 ( 4064 PWs) bands (ev): -27.5849 -27.5849 -27.5825 -27.5825 -11.3105 -11.3105 -11.2952 -11.2952 -11.0708 -11.0708 -11.0489 -11.0489 -10.9608 -10.9608 -10.9567 -10.9567 -6.4024 -6.4024 1.1754 1.1754 1.6873 1.6873 2.0013 2.0013 5.3813 5.3813 6.7152 6.7152 7.3110 7.3110 7.6439 7.6439 k = 0.4375 0.1083 0.6124 ( 4058 PWs) bands (ev): -27.5851 -27.5851 -27.5824 -27.5824 -11.3102 -11.3102 -11.2954 -11.2954 -11.0717 -11.0717 -11.0477 -11.0477 -10.9611 -10.9611 -10.9567 -10.9567 -6.4027 -6.4027 1.1709 1.1709 1.6898 1.6898 2.0067 2.0067 5.3796 5.3796 6.6771 6.6771 7.3677 7.3677 7.6646 7.6646 k = 0.4286 0.1237 0.6124 ( 4060 PWs) bands (ev): -27.5852 -27.5852 -27.5823 -27.5823 -11.3099 -11.3099 -11.2955 -11.2955 -11.0725 -11.0725 -11.0466 -11.0466 -10.9614 -10.9614 -10.9567 -10.9567 -6.4031 -6.4031 1.1665 1.1665 1.6921 1.6921 2.0122 2.0122 5.3778 5.3778 6.6431 6.6431 7.4248 7.4248 7.6857 7.6857 k = 0.4196 0.1392 0.6124 ( 4065 PWs) bands (ev): -27.5853 -27.5853 -27.5822 -27.5822 -11.3097 -11.3097 -11.2956 -11.2956 -11.0733 -11.0733 -11.0456 -11.0456 -10.9616 -10.9616 -10.9568 -10.9568 -6.4034 -6.4034 1.1625 1.1625 1.6941 1.6941 2.0175 2.0175 5.3760 5.3760 6.6136 6.6136 7.4818 7.4818 7.7064 7.7064 k = 0.4107 0.1546 0.6124 ( 4055 PWs) bands (ev): -27.5854 -27.5854 -27.5821 -27.5821 -11.3094 -11.3094 -11.2957 -11.2957 -11.0739 -11.0739 -11.0447 -11.0447 -10.9618 -10.9618 -10.9568 -10.9568 -6.4037 -6.4037 1.1590 1.1590 1.6957 1.6957 2.0223 2.0223 5.3743 5.3743 6.5889 6.5889 7.5374 7.5374 7.7259 7.7259 k = 0.4018 0.1701 0.6124 ( 4055 PWs) bands (ev): -27.5854 -27.5854 -27.5820 -27.5820 -11.3092 -11.3092 -11.2958 -11.2958 -11.0744 -11.0744 -11.0440 -11.0440 -10.9619 -10.9619 -10.9569 -10.9569 -6.4039 -6.4039 1.1561 1.1561 1.6969 1.6969 2.0263 2.0263 5.3729 5.3729 6.5695 6.5695 7.5899 7.5899 7.7434 7.7434 k = 0.3929 0.1856 0.6124 ( 4056 PWs) bands (ev): -27.5855 -27.5855 -27.5819 -27.5819 -11.3091 -11.3091 -11.2959 -11.2959 -11.0748 -11.0748 -11.0435 -11.0435 -10.9620 -10.9620 -10.9569 -10.9569 -6.4041 -6.4041 1.1540 1.1540 1.6978 1.6978 2.0294 2.0294 5.3718 5.3718 6.5554 6.5554 7.6358 7.6358 7.7580 7.7580 k = 0.3839 0.2010 0.6124 ( 4055 PWs) bands (ev): -27.5855 -27.5855 -27.5819 -27.5819 -11.3090 -11.3090 -11.2959 -11.2959 -11.0750 -11.0750 -11.0432 -11.0432 -10.9621 -10.9621 -10.9569 -10.9569 -6.4042 -6.4042 1.1527 1.1527 1.6983 1.6983 2.0313 2.0313 5.3711 5.3711 6.5469 6.5469 7.6691 7.6691 7.7690 7.7690 k = 0.3750 0.2165 0.6124 ( 4065 PWs) bands (ev): -27.5856 -27.5856 -27.5819 -27.5819 -11.3090 -11.3090 -11.2959 -11.2959 -11.0751 -11.0751 -11.0431 -11.0431 -10.9621 -10.9621 -10.9570 -10.9570 -6.4042 -6.4042 1.1523 1.1523 1.6985 1.6985 2.0319 2.0319 5.3709 5.3709 6.5441 6.5441 7.6815 7.6815 7.7735 7.7735 k = 0.3750 0.2165 0.6124 ( 4065 PWs) bands (ev): -27.5856 -27.5856 -27.5819 -27.5819 -11.3090 -11.3090 -11.2959 -11.2959 -11.0751 -11.0751 -11.0431 -11.0431 -10.9621 -10.9621 -10.9570 -10.9570 -6.4042 -6.4042 1.1523 1.1523 1.6985 1.6985 2.0319 2.0319 5.3709 5.3709 6.5441 6.5441 7.6815 7.6815 7.7735 7.7735 k = 0.3659 0.2112 0.5974 ( 4071 PWs) bands (ev): -27.5852 -27.5852 -27.5823 -27.5823 -11.3082 -11.3082 -11.2947 -11.2947 -11.0730 -11.0730 -11.0440 -11.0440 -10.9623 -10.9623 -10.9597 -10.9597 -6.4052 -6.4052 1.1634 1.1634 1.6888 1.6888 2.0291 2.0291 5.4113 5.4113 6.5661 6.5661 7.6328 7.6328 7.7018 7.7018 k = 0.3567 0.2059 0.5825 ( 4071 PWs) bands (ev): -27.5848 -27.5848 -27.5827 -27.5827 -11.3075 -11.3075 -11.2934 -11.2934 -11.0708 -11.0708 -11.0448 -11.0448 -10.9634 -10.9634 -10.9617 -10.9617 -6.4065 -6.4065 1.1734 1.1734 1.6805 1.6805 2.0271 2.0271 5.4535 5.4535 6.5838 6.5838 7.5838 7.5838 7.6355 7.6355 k = 0.3476 0.2007 0.5676 ( 4071 PWs) bands (ev): -27.5844 -27.5844 -27.5831 -27.5831 -11.3068 -11.3068 -11.2920 -11.2920 -11.0686 -11.0686 -11.0456 -11.0456 -10.9662 -10.9662 -10.9621 -10.9621 -6.4079 -6.4079 1.1820 1.1820 1.6741 1.6741 2.0261 2.0261 5.4974 5.4974 6.5963 6.5963 7.5306 7.5306 7.5790 7.5790 k = 0.3384 0.1954 0.5526 ( 4055 PWs) bands (ev): -27.5840 -27.5840 -27.5835 -27.5835 -11.3062 -11.3062 -11.2905 -11.2905 -11.0663 -11.0663 -11.0462 -11.0462 -10.9693 -10.9693 -10.9623 -10.9623 -6.4096 -6.4096 1.1890 1.1890 1.6700 1.6700 2.0259 2.0259 5.5426 5.5426 6.6031 6.6031 7.4716 7.4716 7.5344 7.5344 k = 0.3293 0.1901 0.5377 ( 4045 PWs) bands (ev): -27.5839 -27.5839 -27.5835 -27.5835 -11.3056 -11.3056 -11.2889 -11.2889 -11.0641 -11.0641 -11.0466 -11.0466 -10.9726 -10.9726 -10.9624 -10.9624 -6.4115 -6.4115 1.1943 1.1943 1.6684 1.6684 2.0264 2.0264 5.5888 5.5888 6.6037 6.6037 7.4109 7.4109 7.4979 7.4979 k = 0.3201 0.1848 0.5228 ( 4045 PWs) bands (ev): -27.5844 -27.5844 -27.5831 -27.5831 -11.3051 -11.3051 -11.2872 -11.2872 -11.0621 -11.0621 -11.0467 -11.0467 -10.9760 -10.9760 -10.9624 -10.9624 -6.4138 -6.4138 1.1979 1.1979 1.6694 1.6694 2.0276 2.0276 5.6356 5.6356 6.5982 6.5982 7.3512 7.3512 7.4669 7.4669 k = 0.3110 0.1795 0.5078 ( 4045 PWs) bands (ev): -27.5848 -27.5848 -27.5826 -27.5826 -11.3047 -11.3047 -11.2853 -11.2853 -11.0603 -11.0603 -11.0463 -11.0463 -10.9795 -10.9795 -10.9625 -10.9625 -6.4163 -6.4163 1.1999 1.1999 1.6728 1.6728 2.0293 2.0293 5.6823 5.6823 6.5868 6.5868 7.2939 7.2939 7.4407 7.4407 k = 0.3018 0.1743 0.4929 ( 4053 PWs) bands (ev): -27.5853 -27.5853 -27.5821 -27.5821 -11.3045 -11.3045 -11.2833 -11.2833 -11.0591 -11.0591 -11.0453 -11.0453 -10.9830 -10.9830 -10.9625 -10.9625 -6.4191 -6.4191 1.2007 1.2007 1.6784 1.6784 2.0317 2.0317 5.7280 5.7280 6.5702 6.5702 7.2395 7.2395 7.4188 7.4188 k = 0.2927 0.1690 0.4779 ( 4065 PWs) bands (ev): -27.5858 -27.5858 -27.5817 -27.5817 -11.3043 -11.3043 -11.2812 -11.2812 -11.0584 -11.0584 -11.0436 -11.0436 -10.9866 -10.9866 -10.9625 -10.9625 -6.4222 -6.4222 1.2005 1.2005 1.6860 1.6860 2.0345 2.0345 5.7716 5.7716 6.5496 6.5496 7.1881 7.1881 7.4013 7.4013 k = 0.2835 0.1637 0.4630 ( 4061 PWs) bands (ev): -27.5863 -27.5863 -27.5812 -27.5812 -11.3043 -11.3043 -11.2790 -11.2790 -11.0581 -11.0581 -11.0413 -11.0413 -10.9902 -10.9902 -10.9625 -10.9625 -6.4257 -6.4257 1.1997 1.1997 1.6951 1.6951 2.0377 2.0377 5.8111 5.8111 6.5269 6.5269 7.1400 7.1400 7.3883 7.3883 k = 0.2744 0.1584 0.4481 ( 4059 PWs) bands (ev): -27.5868 -27.5868 -27.5807 -27.5807 -11.3044 -11.3044 -11.2766 -11.2766 -11.0582 -11.0582 -11.0385 -11.0385 -10.9938 -10.9938 -10.9624 -10.9624 -6.4295 -6.4295 1.1989 1.1989 1.7053 1.7053 2.0413 2.0413 5.8442 5.8442 6.5047 6.5047 7.0952 7.0952 7.3798 7.3798 k = 0.2652 0.1531 0.4331 ( 4055 PWs) bands (ev): -27.5873 -27.5873 -27.5802 -27.5802 -11.3046 -11.3046 -11.2742 -11.2742 -11.0584 -11.0584 -11.0354 -11.0354 -10.9974 -10.9974 -10.9624 -10.9624 -6.4336 -6.4336 1.1983 1.1983 1.7164 1.7164 2.0452 2.0452 5.8675 5.8675 6.4866 6.4866 7.0538 7.0538 7.3760 7.3760 k = 0.2561 0.1479 0.4182 ( 4043 PWs) bands (ev): -27.5878 -27.5878 -27.5797 -27.5797 -11.3049 -11.3049 -11.2717 -11.2717 -11.0587 -11.0587 -11.0321 -11.0321 -11.0010 -11.0010 -10.9622 -10.9622 -6.4380 -6.4380 1.1982 1.1982 1.7279 1.7279 2.0494 2.0494 5.8774 5.8774 6.4765 6.4765 7.0159 7.0159 7.3769 7.3769 k = 0.2470 0.1426 0.4033 ( 4037 PWs) bands (ev): -27.5883 -27.5883 -27.5792 -27.5792 -11.3054 -11.3054 -11.2691 -11.2691 -11.0591 -11.0591 -11.0286 -11.0286 -11.0046 -11.0046 -10.9621 -10.9621 -6.4427 -6.4427 1.1990 1.1990 1.7395 1.7395 2.0537 2.0537 5.8707 5.8707 6.4778 6.4778 6.9814 6.9814 7.3826 7.3826 k = 0.2378 0.1373 0.3883 ( 4041 PWs) bands (ev): -27.5889 -27.5889 -27.5787 -27.5787 -11.3059 -11.3059 -11.2665 -11.2665 -11.0595 -11.0595 -11.0249 -11.0249 -11.0082 -11.0082 -10.9619 -10.9619 -6.4477 -6.4477 1.2009 1.2009 1.7512 1.7512 2.0582 2.0582 5.8464 5.8464 6.4917 6.4917 6.9504 6.9504 7.3931 7.3931 k = 0.2287 0.1320 0.3734 ( 4053 PWs) bands (ev): -27.5894 -27.5894 -27.5783 -27.5783 -11.3066 -11.3066 -11.2638 -11.2638 -11.0598 -11.0598 -11.0212 -11.0212 -11.0117 -11.0117 -10.9617 -10.9617 -6.4530 -6.4530 1.2040 1.2040 1.7626 1.7626 2.0626 2.0626 5.8057 5.8057 6.5171 6.5171 6.9228 6.9228 7.4084 7.4084 k = 0.2195 0.1267 0.3585 ( 4051 PWs) bands (ev): -27.5899 -27.5899 -27.5778 -27.5778 -11.3073 -11.3073 -11.2611 -11.2611 -11.0602 -11.0602 -11.0175 -11.0175 -11.0151 -11.0151 -10.9614 -10.9614 -6.4585 -6.4585 1.2085 1.2085 1.7738 1.7738 2.0670 2.0670 5.7515 5.7515 6.5513 6.5513 6.8986 6.8986 7.4286 7.4286 k = 0.2104 0.1215 0.3435 ( 4047 PWs) bands (ev): -27.5904 -27.5904 -27.5773 -27.5773 -11.3080 -11.3080 -11.2584 -11.2584 -11.0605 -11.0605 -11.0187 -11.0187 -11.0135 -11.0135 -10.9612 -10.9612 -6.4642 -6.4642 1.2144 1.2144 1.7848 1.7848 2.0712 2.0712 5.6866 5.6866 6.5914 6.5914 6.8777 6.8777 7.4535 7.4535 k = 0.2012 0.1162 0.3286 ( 4039 PWs) bands (ev): -27.5908 -27.5908 -27.5768 -27.5768 -11.3089 -11.3089 -11.2557 -11.2557 -11.0608 -11.0608 -11.0220 -11.0220 -11.0096 -11.0096 -10.9609 -10.9609 -6.4702 -6.4702 1.2218 1.2218 1.7955 1.7955 2.0752 2.0752 5.6137 5.6137 6.6345 6.6345 6.8600 6.8600 7.4831 7.4831 k = 0.1921 0.1109 0.3137 ( 4037 PWs) bands (ev): -27.5913 -27.5913 -27.5763 -27.5763 -11.3098 -11.3098 -11.2530 -11.2530 -11.0611 -11.0611 -11.0253 -11.0253 -11.0057 -11.0057 -10.9605 -10.9605 -6.4763 -6.4763 1.2306 1.2306 1.8060 1.8060 2.0789 2.0789 5.5348 5.5348 6.6786 6.6786 6.8455 6.8455 7.5172 7.5172 k = 0.1829 0.1056 0.2987 ( 4037 PWs) bands (ev): -27.5918 -27.5918 -27.5759 -27.5759 -11.3107 -11.3107 -11.2503 -11.2503 -11.0613 -11.0613 -11.0285 -11.0285 -11.0018 -11.0018 -10.9602 -10.9602 -6.4825 -6.4825 1.2407 1.2407 1.8164 1.8164 2.0822 2.0822 5.4515 5.4515 6.7219 6.7219 6.8340 6.8340 7.5555 7.5555 k = 0.1738 0.1003 0.2838 ( 4039 PWs) bands (ev): -27.5923 -27.5923 -27.5755 -27.5755 -11.3117 -11.3117 -11.2478 -11.2478 -11.0615 -11.0615 -11.0315 -11.0315 -10.9980 -10.9980 -10.9598 -10.9598 -6.4889 -6.4889 1.2521 1.2521 1.8270 1.8270 2.0850 2.0850 5.3651 5.3651 6.7629 6.7629 6.8255 6.8255 7.5979 7.5979 k = 0.1646 0.0951 0.2688 ( 4039 PWs) bands (ev): -27.5927 -27.5927 -27.5750 -27.5750 -11.3127 -11.3127 -11.2452 -11.2452 -11.0617 -11.0617 -11.0345 -11.0345 -10.9942 -10.9942 -10.9593 -10.9593 -6.4952 -6.4952 1.2646 1.2646 1.8377 1.8377 2.0874 2.0874 5.2764 5.2764 6.8006 6.8006 6.8197 6.8197 7.6441 7.6441 k = 0.1555 0.0898 0.2539 ( 4041 PWs) bands (ev): -27.5932 -27.5932 -27.5746 -27.5746 -11.3136 -11.3136 -11.2428 -11.2428 -11.0618 -11.0618 -11.0373 -11.0373 -10.9904 -10.9904 -10.9589 -10.9589 -6.5016 -6.5016 1.2779 1.2779 1.8489 1.8489 2.0892 2.0892 5.1866 5.1866 6.8165 6.8165 6.8341 6.8341 7.6937 7.6937 k = 0.1463 0.0845 0.2390 ( 4031 PWs) bands (ev): -27.5936 -27.5936 -27.5742 -27.5742 -11.3146 -11.3146 -11.2404 -11.2404 -11.0619 -11.0619 -11.0400 -11.0400 -10.9867 -10.9867 -10.9585 -10.9585 -6.5080 -6.5080 1.2919 1.2919 1.8607 1.8607 2.0906 2.0906 5.0962 5.0962 6.8158 6.8158 6.8629 6.8629 7.7463 7.7463 k = 0.1372 0.0792 0.2240 ( 4037 PWs) bands (ev): -27.5940 -27.5940 -27.5738 -27.5738 -11.3156 -11.3156 -11.2381 -11.2381 -11.0620 -11.0620 -11.0426 -11.0426 -10.9832 -10.9832 -10.9580 -10.9580 -6.5143 -6.5143 1.3063 1.3063 1.8732 1.8732 2.0915 2.0915 5.0060 5.0060 6.8174 6.8174 6.8866 6.8866 7.8014 7.8014 k = 0.1280 0.0739 0.2091 ( 4043 PWs) bands (ev): -27.5944 -27.5944 -27.5734 -27.5734 -11.3166 -11.3166 -11.2360 -11.2360 -11.0621 -11.0621 -11.0451 -11.0451 -10.9797 -10.9797 -10.9576 -10.9576 -6.5204 -6.5204 1.3209 1.3209 1.8866 1.8866 2.0920 2.0920 4.9166 4.9166 6.8209 6.8209 6.9053 6.9053 7.8585 7.8585 k = 0.1189 0.0686 0.1942 ( 4043 PWs) bands (ev): -27.5948 -27.5948 -27.5731 -27.5731 -11.3175 -11.3175 -11.2339 -11.2339 -11.0622 -11.0622 -11.0474 -11.0474 -10.9764 -10.9764 -10.9571 -10.9571 -6.5264 -6.5264 1.3353 1.3353 1.9010 1.9010 2.0921 2.0921 4.8289 4.8289 6.8262 6.8262 6.9192 6.9192 7.9171 7.9171 k = 0.1098 0.0634 0.1792 ( 4035 PWs) bands (ev): -27.5951 -27.5951 -27.5727 -27.5727 -11.3184 -11.3184 -11.2320 -11.2320 -11.0622 -11.0622 -11.0495 -11.0495 -10.9733 -10.9733 -10.9566 -10.9566 -6.5321 -6.5321 1.3494 1.3494 1.9164 1.9164 2.0918 2.0918 4.7432 4.7432 6.8330 6.8330 6.9289 6.9289 7.9764 7.9764 k = 0.1006 0.0581 0.1643 ( 4039 PWs) bands (ev): -27.5955 -27.5955 -27.5725 -27.5725 -11.3193 -11.3193 -11.2302 -11.2302 -11.0622 -11.0622 -11.0515 -11.0515 -10.9703 -10.9703 -10.9562 -10.9562 -6.5376 -6.5376 1.3628 1.3628 1.9328 1.9328 2.0912 2.0912 4.6605 4.6605 6.8411 6.8411 6.9349 6.9349 8.0358 8.0358 k = 0.0915 0.0528 0.1494 ( 4039 PWs) bands (ev): -27.5958 -27.5958 -27.5722 -27.5722 -11.3201 -11.3201 -11.2286 -11.2286 -11.0623 -11.0623 -11.0534 -11.0534 -10.9675 -10.9675 -10.9557 -10.9557 -6.5428 -6.5428 1.3753 1.3753 1.9502 1.9502 2.0903 2.0903 4.5812 4.5812 6.8500 6.8500 6.9378 6.9378 8.0945 8.0945 k = 0.0823 0.0475 0.1344 ( 4043 PWs) bands (ev): -27.5960 -27.5960 -27.5719 -27.5719 -11.3208 -11.3208 -11.2271 -11.2271 -11.0623 -11.0623 -11.0550 -11.0550 -10.9650 -10.9650 -10.9553 -10.9553 -6.5476 -6.5476 1.3868 1.3868 1.9682 1.9682 2.0893 2.0893 4.5061 4.5061 6.8595 6.8595 6.9384 6.9384 8.1517 8.1517 k = 0.0732 0.0422 0.1195 ( 4031 PWs) bands (ev): -27.5963 -27.5963 -27.5717 -27.5717 -11.3215 -11.3215 -11.2257 -11.2257 -11.0623 -11.0623 -11.0565 -11.0565 -10.9626 -10.9626 -10.9549 -10.9549 -6.5521 -6.5521 1.3972 1.3972 1.9865 1.9865 2.0882 2.0882 4.4359 4.4359 6.8694 6.8694 6.9372 6.9372 8.2066 8.2066 k = 0.0640 0.0370 0.1046 ( 4035 PWs) bands (ev): -27.5965 -27.5965 -27.5715 -27.5715 -11.3221 -11.3221 -11.2245 -11.2245 -11.0623 -11.0623 -11.0579 -11.0579 -10.9605 -10.9605 -10.9546 -10.9546 -6.5561 -6.5561 1.4064 1.4064 2.0048 2.0048 2.0871 2.0871 4.3714 4.3714 6.8791 6.8791 6.9349 6.9349 8.2582 8.2582 k = 0.0549 0.0317 0.0896 ( 4027 PWs) bands (ev): -27.5967 -27.5967 -27.5712 -27.5712 -11.3226 -11.3226 -11.2234 -11.2234 -11.0623 -11.0623 -11.0590 -11.0590 -10.9586 -10.9586 -10.9543 -10.9543 -6.5596 -6.5596 1.4142 1.4142 2.0224 2.0224 2.0860 2.0860 4.3134 4.3134 6.8884 6.8884 6.9319 6.9319 8.3055 8.3055 k = 0.0457 0.0264 0.0747 ( 4027 PWs) bands (ev): -27.5969 -27.5969 -27.5711 -27.5711 -11.3231 -11.3231 -11.2225 -11.2225 -11.0623 -11.0623 -11.0600 -11.0600 -10.9570 -10.9570 -10.9540 -10.9540 -6.5627 -6.5627 1.4208 1.4208 2.0388 2.0388 2.0849 2.0849 4.2625 4.2625 6.8970 6.8970 6.9287 6.9287 8.3476 8.3476 k = 0.0366 0.0211 0.0597 ( 4025 PWs) bands (ev): -27.5970 -27.5970 -27.5710 -27.5710 -11.3235 -11.3235 -11.2218 -11.2218 -11.0623 -11.0623 -11.0608 -11.0608 -10.9557 -10.9557 -10.9537 -10.9537 -6.5652 -6.5652 1.4262 1.4262 2.0534 2.0534 2.0840 2.0840 4.2196 4.2196 6.9045 6.9045 6.9255 6.9255 8.3830 8.3830 k = 0.0274 0.0158 0.0448 ( 4027 PWs) bands (ev): -27.5971 -27.5971 -27.5709 -27.5709 -11.3238 -11.3238 -11.2212 -11.2212 -11.0623 -11.0623 -11.0615 -11.0615 -10.9547 -10.9547 -10.9536 -10.9536 -6.5672 -6.5672 1.4303 1.4303 2.0655 2.0655 2.0832 2.0832 4.1854 4.1854 6.9106 6.9106 6.9228 6.9228 8.4102 8.4102 k = 0.0183 0.0106 0.0299 ( 4019 PWs) bands (ev): -27.5971 -27.5971 -27.5708 -27.5708 -11.3240 -11.3240 -11.2208 -11.2208 -11.0623 -11.0623 -11.0619 -11.0619 -10.9539 -10.9539 -10.9534 -10.9534 -6.5687 -6.5687 1.4332 1.4332 2.0746 2.0746 2.0826 2.0826 4.1605 4.1605 6.9152 6.9152 6.9208 6.9208 8.4270 8.4270 k = 0.0091 0.0053 0.0149 ( 4015 PWs) bands (ev): -27.5971 -27.5971 -27.5708 -27.5708 -11.3241 -11.3241 -11.2205 -11.2205 -11.0623 -11.0623 -11.0622 -11.0622 -10.9535 -10.9535 -10.9533 -10.9533 -6.5695 -6.5695 1.4349 1.4349 2.0803 2.0803 2.0823 2.0823 4.1453 4.1453 6.9180 6.9180 6.9194 6.9194 8.4341 8.4341 k = 0.0000 0.0000 0.0000 ( 4015 PWs) bands (ev): -27.5971 -27.5971 -27.5708 -27.5708 -11.3242 -11.3242 -11.2204 -11.2204 -11.0623 -11.0623 -11.0623 -11.0623 -10.9533 -10.9533 -10.9533 -10.9533 -6.5698 -6.5698 1.4355 1.4355 2.0822 2.0822 2.0822 2.0822 4.1402 4.1402 6.9190 6.9190 6.9190 6.9190 8.4358 8.4358 k = 0.0000 0.0000 0.0000 ( 4015 PWs) bands (ev): -27.5971 -27.5971 -27.5708 -27.5708 -11.3242 -11.3242 -11.2204 -11.2204 -11.0623 -11.0623 -11.0623 -11.0623 -10.9533 -10.9533 -10.9533 -10.9533 -6.5698 -6.5698 1.4355 1.4355 2.0822 2.0822 2.0822 2.0822 4.1402 4.1402 6.9190 6.9190 6.9190 6.9190 8.4358 8.4358 k = 0.0147 0.0085 0.0060 ( 4015 PWs) bands (ev): -27.5971 -27.5971 -27.5708 -27.5708 -11.3241 -11.3241 -11.2205 -11.2205 -11.0622 -11.0622 -11.0622 -11.0622 -10.9534 -10.9534 -10.9534 -10.9534 -6.5695 -6.5695 1.4349 1.4349 2.0803 2.0803 2.0823 2.0823 4.1452 4.1452 6.9187 6.9187 6.9188 6.9188 8.4342 8.4342 k = 0.0294 0.0170 0.0120 ( 4015 PWs) bands (ev): -27.5971 -27.5971 -27.5708 -27.5708 -11.3240 -11.3240 -11.2208 -11.2208 -11.0621 -11.0621 -11.0621 -11.0621 -10.9537 -10.9537 -10.9536 -10.9536 -6.5687 -6.5687 1.4332 1.4332 2.0747 2.0747 2.0827 2.0827 4.1599 4.1599 6.9180 6.9180 6.9181 6.9181 8.4284 8.4284 k = 0.0441 0.0255 0.0180 ( 4033 PWs) bands (ev): -27.5971 -27.5971 -27.5709 -27.5709 -11.3238 -11.3238 -11.2212 -11.2212 -11.0620 -11.0620 -11.0618 -11.0618 -10.9543 -10.9543 -10.9539 -10.9539 -6.5673 -6.5673 1.4304 1.4304 2.0658 2.0658 2.0834 2.0834 4.1840 4.1840 6.9168 6.9168 6.9169 6.9169 8.4152 8.4152 k = 0.0588 0.0340 0.0240 ( 4027 PWs) bands (ev): -27.5970 -27.5970 -27.5710 -27.5710 -11.3235 -11.3235 -11.2217 -11.2217 -11.0617 -11.0617 -11.0614 -11.0614 -10.9550 -10.9550 -10.9543 -10.9543 -6.5654 -6.5654 1.4264 1.4264 2.0539 2.0539 2.0843 2.0843 4.2172 4.2172 6.9152 6.9152 6.9154 6.9154 8.3934 8.3934 k = 0.0735 0.0425 0.0300 ( 4026 PWs) bands (ev): -27.5969 -27.5969 -27.5711 -27.5711 -11.3231 -11.3231 -11.2225 -11.2225 -11.0614 -11.0614 -11.0610 -11.0610 -10.9560 -10.9560 -10.9549 -10.9549 -6.5629 -6.5629 1.4213 1.4213 2.0395 2.0395 2.0855 2.0855 4.2587 4.2587 6.9132 6.9132 6.9136 6.9136 8.3644 8.3644 k = 0.0882 0.0509 0.0360 ( 4017 PWs) bands (ev): -27.5967 -27.5967 -27.5712 -27.5712 -11.3226 -11.3226 -11.2233 -11.2233 -11.0610 -11.0610 -11.0604 -11.0604 -10.9571 -10.9571 -10.9556 -10.9556 -6.5600 -6.5600 1.4148 1.4148 2.0232 2.0232 2.0869 2.0869 4.3079 4.3079 6.9110 6.9110 6.9115 6.9115 8.3299 8.3299 k = 0.1029 0.0594 0.0420 ( 4026 PWs) bands (ev): -27.5965 -27.5965 -27.5714 -27.5714 -11.3221 -11.3221 -11.2243 -11.2243 -11.0605 -11.0605 -11.0597 -11.0597 -10.9585 -10.9585 -10.9564 -10.9564 -6.5565 -6.5565 1.4071 1.4071 2.0057 2.0057 2.0885 2.0885 4.3639 4.3639 6.9087 6.9087 6.9093 6.9093 8.2912 8.2912 k = 0.1176 0.0679 0.0480 ( 4026 PWs) bands (ev): -27.5963 -27.5963 -27.5716 -27.5716 -11.3215 -11.3215 -11.2255 -11.2255 -11.0600 -11.0600 -11.0590 -11.0590 -10.9600 -10.9600 -10.9573 -10.9573 -6.5526 -6.5526 1.3981 1.3981 1.9875 1.9875 2.0904 2.0904 4.4260 4.4260 6.9063 6.9063 6.9071 6.9071 8.2489 8.2489 k = 0.1324 0.0764 0.0540 ( 4029 PWs) bands (ev): -27.5960 -27.5960 -27.5719 -27.5719 -11.3208 -11.3208 -11.2267 -11.2267 -11.0594 -11.0594 -11.0581 -11.0581 -10.9616 -10.9616 -10.9584 -10.9584 -6.5483 -6.5483 1.3878 1.3878 1.9693 1.9693 2.0924 2.0924 4.4934 4.4934 6.9040 6.9040 6.9049 6.9049 8.2033 8.2033 k = 0.1471 0.0849 0.0600 ( 4029 PWs) bands (ev): -27.5957 -27.5957 -27.5721 -27.5721 -11.3200 -11.3200 -11.2282 -11.2282 -11.0588 -11.0588 -11.0571 -11.0571 -10.9635 -10.9635 -10.9595 -10.9595 -6.5437 -6.5437 1.3762 1.3762 1.9513 1.9513 2.0947 2.0947 4.5652 4.5652 6.9018 6.9018 6.9029 6.9029 8.1540 8.1540 k = 0.1618 0.0934 0.0660 ( 4023 PWs) bands (ev): -27.5955 -27.5955 -27.5724 -27.5724 -11.3191 -11.3191 -11.2297 -11.2297 -11.0581 -11.0581 -11.0561 -11.0561 -10.9655 -10.9655 -10.9608 -10.9608 -6.5387 -6.5387 1.3634 1.3634 1.9341 1.9341 2.0971 2.0971 4.6406 4.6406 6.8998 6.8998 6.9011 6.9011 8.1001 8.1001 k = 0.1765 0.1019 0.0720 ( 4023 PWs) bands (ev): -27.5951 -27.5951 -27.5727 -27.5727 -11.3182 -11.3182 -11.2314 -11.2314 -11.0573 -11.0573 -11.0549 -11.0549 -10.9676 -10.9676 -10.9622 -10.9622 -6.5334 -6.5334 1.3495 1.3495 1.9180 1.9180 2.0996 2.0996 4.7187 4.7187 6.8982 6.8982 6.8996 6.8996 8.0399 8.0399 k = 0.1912 0.1104 0.0780 ( 4023 PWs) bands (ev): -27.5948 -27.5948 -27.5730 -27.5730 -11.3172 -11.3172 -11.2331 -11.2331 -11.0564 -11.0564 -11.0537 -11.0537 -10.9698 -10.9698 -10.9637 -10.9637 -6.5279 -6.5279 1.3346 1.3346 1.9030 1.9030 2.1022 2.1022 4.7989 4.7989 6.8970 6.8970 6.8985 6.8985 7.9724 7.9724 k = 0.2059 0.1189 0.0841 ( 4020 PWs) bands (ev): -27.5944 -27.5944 -27.5734 -27.5734 -11.3161 -11.3161 -11.2350 -11.2350 -11.0555 -11.0555 -11.0523 -11.0523 -10.9721 -10.9721 -10.9653 -10.9653 -6.5222 -6.5222 1.3189 1.3189 1.8895 1.8895 2.1049 2.1049 4.8803 4.8803 6.8962 6.8962 6.8979 6.8979 7.8975 7.8975 k = 0.2206 0.1274 0.0901 ( 4038 PWs) bands (ev): -27.5941 -27.5941 -27.5738 -27.5738 -11.3149 -11.3149 -11.2370 -11.2370 -11.0546 -11.0546 -11.0509 -11.0509 -10.9745 -10.9745 -10.9670 -10.9670 -6.5163 -6.5163 1.3025 1.3025 1.8773 1.8773 2.1077 2.1077 4.9620 4.9620 6.8958 6.8958 6.8977 6.8977 7.8166 7.8166 k = 0.2353 0.1358 0.0961 ( 4032 PWs) bands (ev): -27.5936 -27.5936 -27.5741 -27.5741 -11.3137 -11.3137 -11.2390 -11.2390 -11.0536 -11.0536 -11.0494 -11.0494 -10.9770 -10.9770 -10.9687 -10.9687 -6.5103 -6.5103 1.2857 1.2857 1.8665 1.8665 2.1105 2.1105 5.0435 5.0435 6.8960 6.8960 6.8980 6.8980 7.7316 7.7316 k = 0.2500 0.1443 0.1021 ( 4032 PWs) bands (ev): -27.5932 -27.5932 -27.5746 -27.5746 -11.3124 -11.3124 -11.2411 -11.2411 -11.0525 -11.0525 -11.0478 -11.0478 -10.9795 -10.9795 -10.9706 -10.9706 -6.5043 -6.5043 1.2687 1.2687 1.8571 1.8571 2.1133 2.1133 5.1239 5.1239 6.8967 6.8967 6.8988 6.8988 7.6444 7.6444 k = 0.2647 0.1528 0.1081 ( 4056 PWs) bands (ev): -27.5928 -27.5928 -27.5751 -27.5751 -11.3111 -11.3111 -11.2433 -11.2433 -11.0514 -11.0514 -11.0461 -11.0461 -10.9821 -10.9821 -10.9725 -10.9725 -6.4983 -6.4983 1.2518 1.2518 1.8489 1.8489 2.1162 2.1162 5.2026 5.2026 6.8979 6.8979 6.9002 6.9002 7.5563 7.5563 k = 0.2794 0.1613 0.1141 ( 4062 PWs) bands (ev): -27.5923 -27.5923 -27.5755 -27.5755 -11.3097 -11.3097 -11.2456 -11.2456 -11.0502 -11.0502 -11.0444 -11.0444 -10.9848 -10.9848 -10.9746 -10.9746 -6.4924 -6.4924 1.2350 1.2350 1.8419 1.8419 2.1190 2.1190 5.2789 5.2789 6.8996 6.8996 6.9020 6.9020 7.4685 7.4685 k = 0.2941 0.1698 0.1201 ( 4056 PWs) bands (ev): -27.5918 -27.5918 -27.5760 -27.5760 -11.3082 -11.3082 -11.2479 -11.2479 -11.0490 -11.0490 -11.0425 -11.0425 -10.9874 -10.9874 -10.9766 -10.9766 -6.4865 -6.4865 1.2187 1.2187 1.8359 1.8359 2.1217 2.1217 5.3523 5.3523 6.9016 6.9016 6.9042 6.9042 7.3818 7.3818 k = 0.3088 0.1783 0.1261 ( 4053 PWs) bands (ev): -27.5913 -27.5913 -27.5765 -27.5765 -11.3066 -11.3066 -11.2502 -11.2502 -11.0477 -11.0477 -11.0406 -11.0406 -10.9900 -10.9900 -10.9788 -10.9788 -6.4809 -6.4809 1.2029 1.2029 1.8308 1.8308 2.1244 2.1244 5.4223 5.4223 6.9040 6.9040 6.9067 6.9067 7.2970 7.2970 k = 0.3235 0.1868 0.1321 ( 4062 PWs) bands (ev): -27.5908 -27.5908 -27.5770 -27.5770 -11.3050 -11.3050 -11.2526 -11.2526 -11.0464 -11.0464 -11.0386 -11.0386 -10.9927 -10.9927 -10.9810 -10.9810 -6.4754 -6.4754 1.1879 1.1879 1.8266 1.8266 2.1269 2.1269 5.4887 5.4887 6.9068 6.9068 6.9096 6.9096 7.2146 7.2146 k = 0.3382 0.1953 0.1381 ( 4056 PWs) bands (ev): -27.5903 -27.5903 -27.5774 -27.5774 -11.3034 -11.3034 -11.2550 -11.2550 -11.0450 -11.0450 -11.0366 -11.0366 -10.9953 -10.9953 -10.9833 -10.9833 -6.4702 -6.4702 1.1737 1.1737 1.8230 1.8230 2.1294 2.1294 5.5510 5.5510 6.9097 6.9097 6.9127 6.9127 7.1350 7.1350 k = 0.3529 0.2038 0.1441 ( 4053 PWs) bands (ev): -27.5897 -27.5897 -27.5780 -27.5780 -11.3017 -11.3017 -11.2574 -11.2574 -11.0436 -11.0436 -11.0345 -11.0345 -10.9979 -10.9979 -10.9856 -10.9856 -6.4652 -6.4652 1.1605 1.1605 1.8201 1.8201 2.1317 2.1317 5.6093 5.6093 6.9128 6.9128 6.9160 6.9160 7.0588 7.0588 k = 0.3676 0.2123 0.1501 ( 4050 PWs) bands (ev): -27.5891 -27.5891 -27.5785 -27.5785 -11.2999 -11.2999 -11.2598 -11.2598 -11.0422 -11.0422 -11.0323 -11.0323 -11.0004 -11.0004 -10.9880 -10.9880 -6.4607 -6.4607 1.1484 1.1484 1.8176 1.8176 2.1338 2.1338 5.6635 5.6635 6.9160 6.9160 6.9193 6.9193 6.9863 6.9863 k = 0.3824 0.2208 0.1561 ( 4056 PWs) bands (ev): -27.5886 -27.5886 -27.5791 -27.5791 -11.2981 -11.2981 -11.2622 -11.2622 -11.0407 -11.0407 -11.0301 -11.0301 -11.0029 -11.0029 -10.9904 -10.9904 -6.4564 -6.4564 1.1373 1.1373 1.8157 1.8157 2.1358 2.1358 5.7135 5.7135 6.9179 6.9179 6.9192 6.9192 6.9225 6.9225 k = 0.3971 0.2292 0.1621 ( 4074 PWs) bands (ev): -27.5880 -27.5880 -27.5797 -27.5797 -11.2963 -11.2963 -11.2647 -11.2647 -11.0393 -11.0393 -11.0279 -11.0279 -11.0053 -11.0053 -10.9928 -10.9928 -6.4526 -6.4526 1.1275 1.1275 1.8141 1.8141 2.1376 2.1376 5.7594 5.7594 6.8544 6.8544 6.9220 6.9220 6.9256 6.9256 k = 0.4118 0.2377 0.1681 ( 4071 PWs) bands (ev): -27.5874 -27.5874 -27.5803 -27.5803 -11.2944 -11.2944 -11.2670 -11.2670 -11.0378 -11.0378 -11.0256 -11.0256 -11.0076 -11.0076 -10.9952 -10.9952 -6.4493 -6.4493 1.1189 1.1189 1.8128 1.8128 2.1391 2.1391 5.8010 5.8010 6.7962 6.7962 6.9248 6.9248 6.9285 6.9285 k = 0.4265 0.2462 0.1741 ( 4062 PWs) bands (ev): -27.5869 -27.5869 -27.5808 -27.5808 -11.2924 -11.2924 -11.2694 -11.2694 -11.0363 -11.0363 -11.0232 -11.0232 -11.0097 -11.0097 -10.9977 -10.9977 -6.4464 -6.4464 1.1116 1.1116 1.8118 1.8118 2.1405 2.1405 5.8381 5.8381 6.7440 6.7440 6.9273 6.9273 6.9311 6.9311 k = 0.4412 0.2547 0.1801 ( 4062 PWs) bands (ev): -27.5863 -27.5863 -27.5814 -27.5814 -11.2905 -11.2905 -11.2717 -11.2717 -11.0349 -11.0349 -11.0209 -11.0209 -11.0117 -11.0117 -11.0001 -11.0001 -6.4440 -6.4440 1.1055 1.1055 1.8111 1.8111 2.1416 2.1416 5.8702 5.8702 6.6988 6.6988 6.9294 6.9294 6.9334 6.9334 k = 0.4559 0.2632 0.1861 ( 4065 PWs) bands (ev): -27.5857 -27.5857 -27.5820 -27.5820 -11.2885 -11.2885 -11.2739 -11.2739 -11.0336 -11.0336 -11.0186 -11.0186 -11.0134 -11.0134 -11.0025 -11.0025 -6.4421 -6.4421 1.1008 1.1008 1.8105 1.8105 2.1424 2.1424 5.8967 5.8967 6.6617 6.6617 6.9312 6.9312 6.9352 6.9352 k = 0.4706 0.2717 0.1921 ( 4056 PWs) bands (ev): -27.5850 -27.5850 -27.5826 -27.5826 -11.2866 -11.2866 -11.2760 -11.2760 -11.0325 -11.0325 -11.0163 -11.0163 -11.0148 -11.0148 -11.0048 -11.0048 -6.4407 -6.4407 1.0975 1.0975 1.8102 1.8102 2.1431 2.1431 5.9168 5.9168 6.6339 6.6339 6.9324 6.9324 6.9365 6.9365 k = 0.4853 0.2802 0.1981 ( 4056 PWs) bands (ev): -27.5844 -27.5844 -27.5832 -27.5832 -11.2850 -11.2850 -11.2777 -11.2777 -11.0318 -11.0318 -11.0158 -11.0158 -11.0144 -11.0144 -11.0068 -11.0068 -6.4399 -6.4399 1.0954 1.0954 1.8099 1.8099 2.1435 2.1435 5.9293 5.9293 6.6165 6.6165 6.9332 6.9332 6.9373 6.9373 k = 0.5000 0.2887 0.2041 ( 4044 PWs) bands (ev): -27.5838 -27.5838 -27.5838 -27.5838 -11.2843 -11.2843 -11.2785 -11.2785 -11.0315 -11.0315 -11.0161 -11.0161 -11.0134 -11.0134 -11.0078 -11.0078 -6.4397 -6.4397 1.0948 1.0948 1.8099 1.8099 2.1436 2.1436 5.9336 5.9336 6.6106 6.6106 6.9335 6.9335 6.9376 6.9376 k = 0.5000 0.2887 0.2041 ( 4044 PWs) bands (ev): -27.5838 -27.5838 -27.5838 -27.5838 -11.2843 -11.2843 -11.2785 -11.2785 -11.0315 -11.0315 -11.0161 -11.0161 -11.0134 -11.0134 -11.0078 -11.0078 -6.4397 -6.4397 1.0948 1.0948 1.8099 1.8099 2.1436 2.1436 5.9336 5.9336 6.6106 6.6106 6.9335 6.9335 6.9376 6.9376 k = 0.5052 0.2736 0.2126 ( 4064 PWs) bands (ev): -27.5838 -27.5838 -27.5838 -27.5838 -11.2844 -11.2844 -11.2785 -11.2785 -11.0320 -11.0320 -11.0169 -11.0169 -11.0128 -11.0128 -11.0069 -11.0069 -6.4395 -6.4395 1.0953 1.0953 1.8094 1.8094 2.1427 2.1427 5.9373 5.9373 6.5939 6.5939 6.9369 6.9369 6.9504 6.9504 k = 0.5104 0.2586 0.2211 ( 4064 PWs) bands (ev): -27.5838 -27.5838 -27.5838 -27.5838 -11.2847 -11.2847 -11.2786 -11.2786 -11.0334 -11.0334 -11.0188 -11.0188 -11.0113 -11.0113 -11.0049 -11.0049 -6.4392 -6.4392 1.0967 1.0967 1.8079 1.8079 2.1399 2.1399 5.9484 5.9484 6.5509 6.5509 6.9421 6.9421 6.9865 6.9865 k = 0.5156 0.2436 0.2296 ( 4057 PWs) bands (ev): -27.5838 -27.5838 -27.5838 -27.5838 -11.2852 -11.2852 -11.2788 -11.2788 -11.0353 -11.0353 -11.0211 -11.0211 -11.0091 -11.0091 -11.0025 -11.0025 -6.4386 -6.4386 1.0992 1.0992 1.8054 1.8054 2.1355 2.1355 5.9667 5.9667 6.4932 6.4932 6.9505 6.9505 7.0328 7.0328 k = 0.5208 0.2285 0.2381 ( 4063 PWs) bands (ev): -27.5838 -27.5838 -27.5838 -27.5838 -11.2859 -11.2859 -11.2791 -11.2791 -11.0375 -11.0375 -11.0234 -11.0234 -11.0064 -11.0064 -10.9998 -10.9998 -6.4377 -6.4377 1.1025 1.1025 1.8018 1.8018 2.1296 2.1296 5.9919 5.9919 6.4283 6.4283 6.9622 6.9622 7.0812 7.0812 k = 0.5260 0.2135 0.2467 ( 4057 PWs) bands (ev): -27.5838 -27.5838 -27.5838 -27.5838 -11.2867 -11.2867 -11.2795 -11.2795 -11.0398 -11.0398 -11.0257 -11.0257 -11.0036 -11.0036 -10.9971 -10.9971 -6.4366 -6.4366 1.1068 1.1068 1.7972 1.7972 2.1224 2.1224 6.0234 6.0234 6.3602 6.3602 6.9771 6.9771 7.1272 7.1272 k = 0.5312 0.1985 0.2552 ( 4047 PWs) bands (ev): -27.5838 -27.5838 -27.5838 -27.5838 -11.2877 -11.2877 -11.2799 -11.2799 -11.0422 -11.0422 -11.0280 -11.0280 -11.0007 -11.0007 -10.9943 -10.9943 -6.4354 -6.4354 1.1118 1.1118 1.7916 1.7916 2.1142 2.1142 6.0605 6.0605 6.2911 6.2911 6.9953 6.9953 7.1683 7.1683 k = 0.5365 0.1834 0.2637 ( 4044 PWs) bands (ev): -27.5838 -27.5838 -27.5837 -27.5837 -11.2888 -11.2888 -11.2805 -11.2805 -11.0445 -11.0445 -11.0302 -11.0302 -10.9977 -10.9977 -10.9915 -10.9915 -6.4339 -6.4339 1.1174 1.1174 1.7849 1.7849 2.1054 2.1054 6.1011 6.1011 6.2240 6.2240 7.0167 7.0167 7.2030 7.2030 k = 0.5417 0.1684 0.2722 ( 4044 PWs) bands (ev): -27.5838 -27.5838 -27.5837 -27.5837 -11.2900 -11.2900 -11.2811 -11.2811 -11.0468 -11.0468 -11.0323 -11.0323 -10.9947 -10.9947 -10.9888 -10.9888 -6.4323 -6.4323 1.1236 1.1236 1.7772 1.7772 2.0962 2.0962 6.1247 6.1247 6.1791 6.1791 7.0413 7.0413 7.2307 7.2307 k = 0.5469 0.1534 0.2807 ( 4043 PWs) bands (ev): -27.5839 -27.5839 -27.5836 -27.5836 -11.2914 -11.2914 -11.2819 -11.2819 -11.0490 -11.0490 -11.0342 -11.0342 -10.9918 -10.9918 -10.9861 -10.9861 -6.4305 -6.4305 1.1302 1.1302 1.7686 1.7686 2.0870 2.0870 6.0745 6.0745 6.2131 6.2131 7.0690 7.0690 7.2514 7.2514 k = 0.5521 0.1383 0.2892 ( 4042 PWs) bands (ev): -27.5839 -27.5839 -27.5836 -27.5836 -11.2927 -11.2927 -11.2827 -11.2827 -11.0512 -11.0512 -11.0360 -11.0360 -10.9889 -10.9889 -10.9834 -10.9834 -6.4285 -6.4285 1.1371 1.1371 1.7592 1.7592 2.0781 2.0781 6.0104 6.0104 6.2652 6.2652 7.0997 7.0997 7.2660 7.2660 k = 0.5573 0.1233 0.2977 ( 4038 PWs) bands (ev): -27.5839 -27.5839 -27.5835 -27.5835 -11.2942 -11.2942 -11.2835 -11.2835 -11.0533 -11.0533 -11.0376 -11.0376 -10.9861 -10.9861 -10.9808 -10.9808 -6.4265 -6.4265 1.1440 1.1440 1.7493 1.7493 2.0696 2.0696 5.9466 5.9466 6.3202 6.3202 7.1333 7.1333 7.2760 7.2760 k = 0.5625 0.1083 0.3062 ( 4046 PWs) bands (ev): -27.5840 -27.5840 -27.5835 -27.5835 -11.2957 -11.2957 -11.2845 -11.2845 -11.0554 -11.0554 -11.0391 -11.0391 -10.9833 -10.9833 -10.9783 -10.9783 -6.4244 -6.4244 1.1507 1.1507 1.7391 1.7391 2.0618 2.0618 5.8847 5.8847 6.3752 6.3752 7.1697 7.1697 7.2837 7.2837 k = 0.5677 0.0932 0.3147 ( 4048 PWs) bands (ev): -27.5841 -27.5841 -27.5834 -27.5834 -11.2971 -11.2971 -11.2854 -11.2854 -11.0574 -11.0574 -11.0404 -11.0404 -10.9807 -10.9807 -10.9759 -10.9759 -6.4223 -6.4223 1.1571 1.1571 1.7288 1.7288 2.0548 2.0548 5.8250 5.8250 6.4281 6.4281 7.2086 7.2086 7.2919 7.2919 k = 0.5729 0.0782 0.3232 ( 4060 PWs) bands (ev): -27.5842 -27.5842 -27.5834 -27.5834 -11.2986 -11.2986 -11.2864 -11.2864 -11.0594 -11.0594 -11.0414 -11.0414 -10.9781 -10.9781 -10.9736 -10.9736 -6.4201 -6.4201 1.1628 1.1628 1.7190 1.7190 2.0486 2.0486 5.7679 5.7679 6.4765 6.4765 7.2495 7.2495 7.3037 7.3037 k = 0.5781 0.0631 0.3317 ( 4052 PWs) bands (ev): -27.5842 -27.5842 -27.5832 -27.5832 -11.3001 -11.3001 -11.2875 -11.2875 -11.0612 -11.0612 -11.0423 -11.0423 -10.9756 -10.9756 -10.9715 -10.9715 -6.4179 -6.4179 1.1676 1.1676 1.7098 1.7098 2.0433 2.0433 5.7137 5.7137 6.5180 6.5180 7.2904 7.2904 7.3236 7.3236 k = 0.5833 0.0481 0.3402 ( 4060 PWs) bands (ev): -27.5843 -27.5843 -27.5832 -27.5832 -11.3015 -11.3015 -11.2885 -11.2885 -11.0631 -11.0631 -11.0430 -11.0430 -10.9733 -10.9733 -10.9695 -10.9695 -6.4158 -6.4158 1.1713 1.1713 1.7018 1.7018 2.0388 2.0388 5.6624 5.6624 6.5509 6.5509 7.3278 7.3278 7.3572 7.3572 k = 0.5885 0.0331 0.3487 ( 4058 PWs) bands (ev): -27.5844 -27.5844 -27.5831 -27.5831 -11.3028 -11.3028 -11.2895 -11.2895 -11.0649 -11.0649 -11.0436 -11.0436 -10.9710 -10.9710 -10.9677 -10.9677 -6.4138 -6.4138 1.1737 1.1737 1.6952 1.6952 2.0353 2.0353 5.6141 5.6141 6.5741 6.5741 7.3646 7.3646 7.4025 7.4025 k = 0.5938 0.0180 0.3572 ( 4062 PWs) bands (ev): -27.5846 -27.5846 -27.5829 -27.5829 -11.3040 -11.3040 -11.2906 -11.2906 -11.0666 -11.0666 -11.0439 -11.0439 -10.9688 -10.9688 -10.9661 -10.9661 -6.4119 -6.4119 1.1747 1.1747 1.6902 1.6902 2.0326 2.0326 5.5691 5.5691 6.5874 6.5874 7.4064 7.4064 7.4531 7.4531 k = 0.5990 0.0030 0.3657 ( 4058 PWs) bands (ev): -27.5847 -27.5847 -27.5828 -27.5828 -11.3052 -11.3052 -11.2916 -11.2916 -11.0682 -11.0682 -11.0441 -11.0441 -10.9669 -10.9669 -10.9646 -10.9646 -6.4101 -6.4101 1.1742 1.1742 1.6872 1.6872 2.0306 2.0306 5.5274 5.5274 6.5920 6.5920 7.4538 7.4538 7.5066 7.5066 k = 0.6042-0.0120 0.3742 ( 4064 PWs) bands (ev): -27.5848 -27.5848 -27.5826 -27.5826 -11.3062 -11.3062 -11.2926 -11.2926 -11.0697 -11.0697 -11.0442 -11.0442 -10.9651 -10.9651 -10.9632 -10.9632 -6.4085 -6.4085 1.1722 1.1722 1.6860 1.6860 2.0295 2.0295 5.4891 5.4891 6.5895 6.5895 7.5047 7.5047 7.5620 7.5620 k = 0.6094-0.0271 0.3827 ( 4064 PWs) bands (ev): -27.5850 -27.5850 -27.5825 -27.5825 -11.3071 -11.3071 -11.2935 -11.2935 -11.0712 -11.0712 -11.0441 -11.0441 -10.9638 -10.9638 -10.9618 -10.9618 -6.4070 -6.4070 1.1688 1.1688 1.6867 1.6867 2.0291 2.0291 5.4543 5.4543 6.5818 6.5818 7.5561 7.5561 7.6181 7.6181 k = 0.6146-0.0421 0.3912 ( 4062 PWs) bands (ev): -27.5852 -27.5852 -27.5823 -27.5823 -11.3079 -11.3079 -11.2944 -11.2944 -11.0726 -11.0726 -11.0439 -11.0439 -10.9629 -10.9629 -10.9602 -10.9602 -6.4058 -6.4058 1.1642 1.1642 1.6892 1.6892 2.0294 2.0294 5.4229 5.4229 6.5708 6.5708 7.6049 7.6049 7.6737 7.6737 k = 0.6198-0.0571 0.3997 ( 4059 PWs) bands (ev): -27.5853 -27.5853 -27.5821 -27.5821 -11.3085 -11.3085 -11.2952 -11.2952 -11.0739 -11.0739 -11.0436 -11.0436 -10.9623 -10.9623 -10.9585 -10.9585 -6.4049 -6.4049 1.1586 1.1586 1.6932 1.6932 2.0303 2.0303 5.3951 5.3951 6.5578 6.5578 7.6478 7.6478 7.7267 7.7267 k = 0.6250-0.0722 0.4082 ( 4065 PWs) bands (ev): -27.5856 -27.5856 -27.5819 -27.5819 -11.3090 -11.3090 -11.2959 -11.2959 -11.0751 -11.0751 -11.0431 -11.0431 -10.9621 -10.9621 -10.9570 -10.9570 -6.4042 -6.4042 1.1523 1.1523 1.6985 1.6985 2.0319 2.0319 5.3709 5.3709 6.5441 6.5441 7.6815 7.6815 7.7735 7.7735 k = 0.6250-0.0722 0.4082 ( 4065 PWs) bands (ev): -27.5856 -27.5856 -27.5819 -27.5819 -11.3090 -11.3090 -11.2959 -11.2959 -11.0751 -11.0751 -11.0431 -11.0431 -10.9621 -10.9621 -10.9570 -10.9570 -6.4042 -6.4042 1.1523 1.1523 1.6985 1.6985 2.0319 2.0319 5.3709 5.3709 6.5441 6.5441 7.6815 7.6815 7.7735 7.7735 k = 0.6161-0.0670 0.4228 ( 4055 PWs) bands (ev): -27.5855 -27.5855 -27.5819 -27.5819 -11.3090 -11.3090 -11.2959 -11.2959 -11.0750 -11.0750 -11.0432 -11.0432 -10.9621 -10.9621 -10.9569 -10.9569 -6.4042 -6.4042 1.1527 1.1527 1.6983 1.6983 2.0313 2.0313 5.3711 5.3711 6.5469 6.5469 7.6691 7.6691 7.7690 7.7690 k = 0.6071-0.0619 0.4374 ( 4056 PWs) bands (ev): -27.5855 -27.5855 -27.5819 -27.5819 -11.3091 -11.3091 -11.2959 -11.2959 -11.0748 -11.0748 -11.0435 -11.0435 -10.9620 -10.9620 -10.9569 -10.9569 -6.4041 -6.4041 1.1540 1.1540 1.6978 1.6978 2.0294 2.0294 5.3718 5.3718 6.5554 6.5554 7.6358 7.6358 7.7580 7.7580 k = 0.5982-0.0567 0.4520 ( 4055 PWs) bands (ev): -27.5854 -27.5854 -27.5820 -27.5820 -11.3092 -11.3092 -11.2958 -11.2958 -11.0744 -11.0744 -11.0440 -11.0440 -10.9619 -10.9619 -10.9569 -10.9569 -6.4039 -6.4039 1.1561 1.1561 1.6969 1.6969 2.0263 2.0263 5.3729 5.3729 6.5695 6.5695 7.5899 7.5899 7.7434 7.7434 k = 0.5893-0.0515 0.4666 ( 4055 PWs) bands (ev): -27.5854 -27.5854 -27.5821 -27.5821 -11.3094 -11.3094 -11.2957 -11.2957 -11.0739 -11.0739 -11.0447 -11.0447 -10.9618 -10.9618 -10.9568 -10.9568 -6.4037 -6.4037 1.1590 1.1590 1.6957 1.6957 2.0223 2.0223 5.3743 5.3743 6.5889 6.5889 7.5374 7.5374 7.7259 7.7259 k = 0.5804-0.0464 0.4811 ( 4065 PWs) bands (ev): -27.5853 -27.5853 -27.5822 -27.5822 -11.3097 -11.3097 -11.2956 -11.2956 -11.0733 -11.0733 -11.0456 -11.0456 -10.9616 -10.9616 -10.9568 -10.9568 -6.4034 -6.4034 1.1625 1.1625 1.6941 1.6941 2.0175 2.0175 5.3760 5.3760 6.6136 6.6136 7.4818 7.4818 7.7064 7.7064 k = 0.5714-0.0412 0.4957 ( 4060 PWs) bands (ev): -27.5852 -27.5852 -27.5823 -27.5823 -11.3099 -11.3099 -11.2955 -11.2955 -11.0725 -11.0725 -11.0466 -11.0466 -10.9614 -10.9614 -10.9567 -10.9567 -6.4031 -6.4031 1.1665 1.1665 1.6921 1.6921 2.0122 2.0122 5.3778 5.3778 6.6431 6.6431 7.4248 7.4248 7.6857 7.6857 k = 0.5625-0.0361 0.5103 ( 4058 PWs) bands (ev): -27.5851 -27.5851 -27.5824 -27.5824 -11.3102 -11.3102 -11.2954 -11.2954 -11.0717 -11.0717 -11.0477 -11.0477 -10.9611 -10.9611 -10.9567 -10.9567 -6.4027 -6.4027 1.1709 1.1709 1.6898 1.6898 2.0067 2.0067 5.3796 5.3796 6.6771 6.6771 7.3677 7.3677 7.6646 7.6646 k = 0.5536-0.0309 0.5249 ( 4064 PWs) bands (ev): -27.5849 -27.5849 -27.5825 -27.5825 -11.3105 -11.3105 -11.2952 -11.2952 -11.0708 -11.0708 -11.0489 -11.0489 -10.9608 -10.9608 -10.9567 -10.9567 -6.4024 -6.4024 1.1754 1.1754 1.6873 1.6873 2.0013 2.0013 5.3813 5.3813 6.7152 6.7152 7.3110 7.3110 7.6439 7.6439 k = 0.5446-0.0258 0.5395 ( 4062 PWs) bands (ev): -27.5848 -27.5848 -27.5827 -27.5827 -11.3108 -11.3108 -11.2951 -11.2951 -11.0698 -11.0698 -11.0501 -11.0501 -10.9605 -10.9605 -10.9568 -10.9568 -6.4020 -6.4020 1.1798 1.1798 1.6846 1.6846 1.9962 1.9962 5.3828 5.3828 6.7567 6.7567 7.2554 7.2554 7.6245 7.6245 k = 0.5357-0.0206 0.5541 ( 4071 PWs) bands (ev): -27.5846 -27.5846 -27.5829 -27.5829 -11.3110 -11.3110 -11.2951 -11.2951 -11.0688 -11.0688 -11.0513 -11.0513 -10.9601 -10.9601 -10.9569 -10.9569 -6.4016 -6.4016 1.1839 1.1839 1.6818 1.6818 1.9917 1.9917 5.3842 5.3842 6.8008 6.8008 7.2012 7.2012 7.6071 7.6071 k = 0.5268-0.0155 0.5686 ( 4063 PWs) bands (ev): -27.5844 -27.5844 -27.5831 -27.5831 -11.3112 -11.3112 -11.2950 -11.2950 -11.0678 -11.0678 -11.0525 -11.0525 -10.9597 -10.9597 -10.9571 -10.9571 -6.4013 -6.4013 1.1875 1.1875 1.6793 1.6793 1.9880 1.9880 5.3852 5.3852 6.8465 6.8465 7.1490 7.1490 7.5923 7.5923 k = 0.5179-0.0103 0.5832 ( 4067 PWs) bands (ev): -27.5842 -27.5842 -27.5833 -27.5833 -11.3113 -11.3113 -11.2950 -11.2950 -11.0670 -11.0670 -11.0535 -11.0535 -10.9593 -10.9593 -10.9574 -10.9574 -6.4011 -6.4011 1.1903 1.1903 1.6772 1.6772 1.9853 1.9853 5.3859 5.3859 6.8923 6.8923 7.0998 7.0998 7.5809 7.5809 k = 0.5089-0.0052 0.5978 ( 4056 PWs) bands (ev): -27.5839 -27.5839 -27.5835 -27.5835 -11.3114 -11.3114 -11.2949 -11.2949 -11.0664 -11.0664 -11.0541 -11.0541 -10.9588 -10.9588 -10.9578 -10.9578 -6.4009 -6.4009 1.1922 1.1922 1.6758 1.6758 1.9837 1.9837 5.3863 5.3863 6.9344 6.9344 7.0564 7.0564 7.5735 7.5735 k = 0.5000 0.0000 0.6124 ( 4056 PWs) bands (ev): -27.5837 -27.5837 -27.5837 -27.5837 -11.3115 -11.3115 -11.2949 -11.2949 -11.0662 -11.0662 -11.0544 -11.0544 -10.9584 -10.9584 -10.9582 -10.9582 -6.4009 -6.4009 1.1928 1.1928 1.6753 1.6753 1.9831 1.9831 5.3864 5.3864 6.9569 6.9569 7.0337 7.0337 7.5709 7.5709 k = 0.5000 0.0000 0.6124 ( 4056 PWs) bands (ev): -27.5837 -27.5837 -27.5837 -27.5837 -11.3115 -11.3115 -11.2949 -11.2949 -11.0662 -11.0662 -11.0544 -11.0544 -10.9584 -10.9584 -10.9582 -10.9582 -6.4009 -6.4009 1.1928 1.1928 1.6753 1.6753 1.9831 1.9831 5.3864 5.3864 6.9569 6.9569 7.0337 7.0337 7.5709 7.5709 k = 0.5000 0.0103 0.5978 ( 4056 PWs) bands (ev): -27.5837 -27.5837 -27.5837 -27.5837 -11.3114 -11.3114 -11.2949 -11.2949 -11.0661 -11.0661 -11.0543 -11.0543 -10.9585 -10.9585 -10.9582 -10.9582 -6.4010 -6.4010 1.1928 1.1928 1.6752 1.6752 1.9835 1.9835 5.3886 5.3886 6.9560 6.9560 7.0329 7.0329 7.5710 7.5710 k = 0.5000 0.0206 0.5832 ( 4062 PWs) bands (ev): -27.5837 -27.5837 -27.5837 -27.5837 -11.3111 -11.3111 -11.2947 -11.2947 -11.0660 -11.0660 -11.0542 -11.0542 -10.9589 -10.9589 -10.9584 -10.9584 -6.4014 -6.4014 1.1930 1.1930 1.6750 1.6750 1.9847 1.9847 5.3950 5.3950 6.9525 6.9525 7.0314 7.0314 7.5711 7.5711 k = 0.5000 0.0309 0.5686 ( 4062 PWs) bands (ev): -27.5837 -27.5837 -27.5837 -27.5837 -11.3108 -11.3108 -11.2944 -11.2944 -11.0658 -11.0658 -11.0539 -11.0539 -10.9595 -10.9595 -10.9588 -10.9588 -6.4020 -6.4020 1.1931 1.1931 1.6749 1.6749 1.9867 1.9867 5.4056 5.4056 6.9441 6.9441 7.0316 7.0316 7.5706 7.5706 k = 0.5000 0.0412 0.5541 ( 4070 PWs) bands (ev): -27.5837 -27.5837 -27.5837 -27.5837 -11.3102 -11.3102 -11.2941 -11.2941 -11.0655 -11.0655 -11.0535 -11.0535 -10.9603 -10.9603 -10.9594 -10.9594 -6.4028 -6.4028 1.1931 1.1931 1.6749 1.6749 1.9895 1.9895 5.4204 5.4204 6.9289 6.9289 7.0357 7.0357 7.5684 7.5684 k = 0.5000 0.0515 0.5395 ( 4074 PWs) bands (ev): -27.5838 -27.5838 -27.5838 -27.5838 -11.3095 -11.3095 -11.2936 -11.2936 -11.0652 -11.0652 -11.0530 -11.0530 -10.9612 -10.9612 -10.9601 -10.9601 -6.4039 -6.4039 1.1930 1.1930 1.6753 1.6753 1.9928 1.9928 5.4394 5.4394 6.9064 6.9064 7.0445 7.0445 7.5632 7.5632 k = 0.5000 0.0619 0.5249 ( 4074 PWs) bands (ev): -27.5838 -27.5838 -27.5838 -27.5838 -11.3087 -11.3087 -11.2930 -11.2930 -11.0647 -11.0647 -11.0524 -11.0524 -10.9624 -10.9624 -10.9611 -10.9611 -6.4051 -6.4051 1.1925 1.1925 1.6763 1.6763 1.9968 1.9968 5.4625 5.4625 6.8772 6.8772 7.0573 7.0573 7.5535 7.5535 k = 0.5000 0.0722 0.5103 ( 4076 PWs) bands (ev): -27.5838 -27.5838 -27.5838 -27.5838 -11.3078 -11.3078 -11.2923 -11.2923 -11.0642 -11.0642 -11.0517 -11.0517 -10.9638 -10.9638 -10.9622 -10.9622 -6.4066 -6.4066 1.1915 1.1915 1.6781 1.6781 2.0012 2.0012 5.4896 5.4896 6.8425 6.8425 7.0734 7.0734 7.5376 7.5376 k = 0.5000 0.0825 0.4957 ( 4074 PWs) bands (ev): -27.5838 -27.5838 -27.5838 -27.5838 -11.3067 -11.3067 -11.2916 -11.2916 -11.0635 -11.0635 -11.0508 -11.0508 -10.9653 -10.9653 -10.9634 -10.9634 -6.4082 -6.4082 1.1899 1.1899 1.6809 1.6809 2.0061 2.0061 5.5207 5.5207 6.8028 6.8028 7.0920 7.0920 7.5144 7.5144 k = 0.5000 0.0928 0.4811 ( 4064 PWs) bands (ev): -27.5838 -27.5838 -27.5837 -27.5837 -11.3055 -11.3055 -11.2908 -11.2908 -11.0627 -11.0627 -11.0499 -11.0499 -10.9670 -10.9670 -10.9649 -10.9649 -6.4100 -6.4100 1.1876 1.1876 1.6848 1.6848 2.0114 2.0114 5.5556 5.5556 6.7588 6.7588 7.1124 7.1124 7.4837 7.4837 k = 0.5000 0.1031 0.4666 ( 4062 PWs) bands (ev): -27.5838 -27.5838 -27.5837 -27.5837 -11.3042 -11.3042 -11.2899 -11.2899 -11.0619 -11.0619 -11.0488 -11.0488 -10.9688 -10.9688 -10.9665 -10.9665 -6.4119 -6.4119 1.1844 1.1844 1.6899 1.6899 2.0171 2.0171 5.5943 5.5943 6.7110 6.7110 7.1340 7.1340 7.4464 7.4464 k = 0.5000 0.1134 0.4520 ( 4060 PWs) bands (ev): -27.5838 -27.5838 -27.5837 -27.5837 -11.3029 -11.3029 -11.2890 -11.2890 -11.0609 -11.0609 -11.0477 -11.0477 -10.9709 -10.9709 -10.9682 -10.9682 -6.4139 -6.4139 1.1805 1.1805 1.6962 1.6962 2.0232 2.0232 5.6367 5.6367 6.6598 6.6598 7.1561 7.1561 7.4041 7.4041 k = 0.5000 0.1237 0.4374 ( 4052 PWs) bands (ev): -27.5837 -27.5837 -27.5837 -27.5837 -11.3015 -11.3015 -11.2881 -11.2881 -11.0598 -11.0598 -11.0464 -11.0464 -10.9731 -10.9731 -10.9701 -10.9701 -6.4160 -6.4160 1.1758 1.1758 1.7037 1.7037 2.0297 2.0297 5.6826 5.6826 6.6056 6.6056 7.1777 7.1777 7.3588 7.3588 k = 0.5000 0.1340 0.4228 ( 4048 PWs) bands (ev): -27.5837 -27.5837 -27.5837 -27.5837 -11.3000 -11.3000 -11.2871 -11.2871 -11.0585 -11.0585 -11.0450 -11.0450 -10.9754 -10.9754 -10.9721 -10.9721 -6.4182 -6.4182 1.1703 1.1703 1.7122 1.7122 2.0366 2.0366 5.7318 5.7318 6.5491 6.5491 7.1979 7.1979 7.3128 7.3128 k = 0.5000 0.1443 0.4082 ( 4044 PWs) bands (ev): -27.5837 -27.5837 -27.5837 -27.5837 -11.2985 -11.2985 -11.2862 -11.2862 -11.0572 -11.0572 -11.0435 -11.0435 -10.9779 -10.9779 -10.9742 -10.9742 -6.4203 -6.4203 1.1643 1.1643 1.7214 1.7214 2.0440 2.0440 5.7843 5.7843 6.4909 6.4909 7.2143 7.2143 7.2690 7.2690 k = 0.5000 0.1546 0.3937 ( 4050 PWs) bands (ev): -27.5838 -27.5838 -27.5837 -27.5837 -11.2970 -11.2970 -11.2852 -11.2852 -11.0557 -11.0557 -11.0419 -11.0419 -10.9805 -10.9805 -10.9765 -10.9765 -6.4225 -6.4225 1.1577 1.1577 1.7311 1.7311 2.0518 2.0518 5.8398 5.8398 6.4318 6.4318 7.2110 7.2110 7.2434 7.2434 k = 0.5000 0.1650 0.3791 ( 4048 PWs) bands (ev): -27.5838 -27.5838 -27.5837 -27.5837 -11.2955 -11.2955 -11.2843 -11.2843 -11.0541 -11.0541 -11.0402 -11.0402 -10.9832 -10.9832 -10.9789 -10.9789 -6.4246 -6.4246 1.1508 1.1508 1.7411 1.7411 2.0601 2.0601 5.8981 5.8981 6.3725 6.3725 7.1752 7.1752 7.2483 7.2483 k = 0.5000 0.1753 0.3645 ( 4048 PWs) bands (ev): -27.5838 -27.5838 -27.5838 -27.5838 -11.2941 -11.2941 -11.2834 -11.2834 -11.0523 -11.0523 -11.0384 -11.0384 -10.9860 -10.9860 -10.9813 -10.9813 -6.4267 -6.4267 1.1437 1.1437 1.7510 1.7510 2.0689 2.0689 5.9589 5.9589 6.3141 6.3141 7.1374 7.1374 7.2526 7.2526 k = 0.5000 0.1856 0.3499 ( 4048 PWs) bands (ev): -27.5838 -27.5838 -27.5838 -27.5838 -11.2926 -11.2926 -11.2826 -11.2826 -11.0505 -11.0505 -11.0365 -11.0365 -10.9889 -10.9889 -10.9839 -10.9839 -6.4287 -6.4287 1.1367 1.1367 1.7606 1.7606 2.0780 2.0780 6.0219 6.0219 6.2574 6.2574 7.1022 7.1022 7.2508 7.2508 k = 0.5000 0.1959 0.3353 ( 4046 PWs) bands (ev): -27.5838 -27.5838 -27.5838 -27.5838 -11.2912 -11.2912 -11.2818 -11.2818 -11.0485 -11.0485 -11.0345 -11.0345 -10.9918 -10.9918 -10.9865 -10.9865 -6.4306 -6.4306 1.1298 1.1298 1.7697 1.7697 2.0873 2.0873 6.0860 6.0860 6.2040 6.2040 7.0703 7.0703 7.2416 7.2416 k = 0.5000 0.2062 0.3208 ( 4038 PWs) bands (ev): -27.5837 -27.5837 -27.5837 -27.5837 -11.2899 -11.2899 -11.2811 -11.2811 -11.0464 -11.0464 -11.0324 -11.0324 -10.9948 -10.9948 -10.9891 -10.9891 -6.4324 -6.4324 1.1232 1.1232 1.7780 1.7780 2.0967 2.0967 6.1351 6.1351 6.1707 6.1707 7.0417 7.0417 7.2242 7.2242 k = 0.5000 0.2165 0.3062 ( 4044 PWs) bands (ev): -27.5838 -27.5838 -27.5838 -27.5838 -11.2887 -11.2887 -11.2805 -11.2805 -11.0442 -11.0442 -11.0302 -11.0302 -10.9978 -10.9978 -10.9918 -10.9918 -6.4340 -6.4340 1.1170 1.1170 1.7855 1.7855 2.1059 2.1059 6.1001 6.1001 6.2269 6.2269 7.0166 7.0166 7.1984 7.1984 k = 0.5000 0.2268 0.2916 ( 4052 PWs) bands (ev): -27.5838 -27.5838 -27.5838 -27.5838 -11.2876 -11.2876 -11.2799 -11.2799 -11.0420 -11.0420 -11.0280 -11.0280 -11.0008 -11.0008 -10.9945 -10.9945 -6.4355 -6.4355 1.1114 1.1114 1.7920 1.7920 2.1146 2.1146 6.0586 6.0586 6.2949 6.2949 6.9949 6.9949 7.1648 7.1648 k = 0.5000 0.2371 0.2770 ( 4062 PWs) bands (ev): -27.5838 -27.5838 -27.5838 -27.5838 -11.2867 -11.2867 -11.2795 -11.2795 -11.0397 -11.0397 -11.0257 -11.0257 -11.0037 -11.0037 -10.9973 -10.9973 -6.4367 -6.4367 1.1065 1.1065 1.7975 1.7975 2.1227 2.1227 6.0218 6.0218 6.3636 6.3636 6.9767 6.9767 7.1245 7.1245 k = 0.5000 0.2474 0.2624 ( 4058 PWs) bands (ev): -27.5838 -27.5838 -27.5838 -27.5838 -11.2858 -11.2858 -11.2791 -11.2791 -11.0374 -11.0374 -11.0233 -11.0233 -11.0065 -11.0065 -10.9999 -10.9999 -6.4377 -6.4377 1.1024 1.1024 1.8020 1.8020 2.1298 2.1298 5.9907 5.9907 6.4310 6.4310 6.9618 6.9618 7.0790 7.0790 k = 0.5000 0.2577 0.2479 ( 4060 PWs) bands (ev): -27.5838 -27.5838 -27.5838 -27.5838 -11.2852 -11.2852 -11.2788 -11.2788 -11.0352 -11.0352 -11.0210 -11.0210 -11.0091 -11.0091 -11.0025 -11.0025 -6.4386 -6.4386 1.0991 1.0991 1.8054 1.8054 2.1356 2.1356 5.9660 5.9660 6.4951 6.4951 6.9503 6.9503 7.0313 7.0313 k = 0.5000 0.2681 0.2333 ( 4064 PWs) bands (ev): -27.5838 -27.5838 -27.5838 -27.5838 -11.2847 -11.2847 -11.2786 -11.2786 -11.0334 -11.0334 -11.0188 -11.0188 -11.0113 -11.0113 -11.0050 -11.0050 -6.4392 -6.4392 1.0967 1.0967 1.8079 1.8079 2.1400 2.1400 5.9481 5.9481 6.5520 6.5520 6.9420 6.9420 6.9857 6.9857 k = 0.5000 0.2784 0.2187 ( 4062 PWs) bands (ev): -27.5838 -27.5838 -27.5838 -27.5838 -11.2844 -11.2844 -11.2785 -11.2785 -11.0320 -11.0320 -11.0169 -11.0169 -11.0129 -11.0129 -11.0069 -11.0069 -6.4395 -6.4395 1.0953 1.0953 1.8094 1.8094 2.1427 2.1427 5.9372 5.9372 6.5942 6.5942 6.9369 6.9369 6.9501 6.9501 k = 0.5000 0.2887 0.2041 ( 4044 PWs) bands (ev): -27.5838 -27.5838 -27.5838 -27.5838 -11.2843 -11.2843 -11.2785 -11.2785 -11.0315 -11.0315 -11.0161 -11.0161 -11.0134 -11.0134 -11.0078 -11.0078 -6.4397 -6.4397 1.0948 1.0948 1.8099 1.8099 2.1436 2.1436 5.9336 5.9336 6.6106 6.6106 6.9335 6.9335 6.9376 6.9376 k = 0.5000 0.2887 0.2041 ( 4044 PWs) bands (ev): -27.5838 -27.5838 -27.5838 -27.5838 -11.2843 -11.2843 -11.2785 -11.2785 -11.0315 -11.0315 -11.0161 -11.0161 -11.0134 -11.0134 -11.0078 -11.0078 -6.4397 -6.4397 1.0948 1.0948 1.8099 1.8099 2.1436 2.1436 5.9336 5.9336 6.6106 6.6106 6.9335 6.9335 6.9376 6.9376 k = 0.4948 0.2857 0.2211 ( 4064 PWs) bands (ev): -27.5838 -27.5838 -27.5838 -27.5838 -11.2844 -11.2844 -11.2785 -11.2785 -11.0320 -11.0320 -11.0169 -11.0169 -11.0128 -11.0128 -11.0069 -11.0069 -6.4395 -6.4395 1.0953 1.0953 1.8094 1.8094 2.1427 2.1427 5.9373 5.9373 6.5939 6.5939 6.9369 6.9369 6.9504 6.9504 k = 0.4896 0.2827 0.2381 ( 4064 PWs) bands (ev): -27.5838 -27.5838 -27.5838 -27.5838 -11.2847 -11.2847 -11.2786 -11.2786 -11.0334 -11.0334 -11.0188 -11.0188 -11.0113 -11.0113 -11.0049 -11.0049 -6.4392 -6.4392 1.0967 1.0967 1.8079 1.8079 2.1399 2.1399 5.9484 5.9484 6.5509 6.5509 6.9421 6.9421 6.9865 6.9865 k = 0.4844 0.2797 0.2552 ( 4057 PWs) bands (ev): -27.5838 -27.5838 -27.5838 -27.5838 -11.2852 -11.2852 -11.2788 -11.2788 -11.0353 -11.0353 -11.0211 -11.0211 -11.0091 -11.0091 -11.0025 -11.0025 -6.4386 -6.4386 1.0992 1.0992 1.8054 1.8054 2.1355 2.1355 5.9667 5.9667 6.4932 6.4932 6.9505 6.9505 7.0328 7.0328 k = 0.4792 0.2766 0.2722 ( 4063 PWs) bands (ev): -27.5838 -27.5838 -27.5838 -27.5838 -11.2859 -11.2859 -11.2791 -11.2791 -11.0375 -11.0375 -11.0234 -11.0234 -11.0064 -11.0064 -10.9998 -10.9998 -6.4377 -6.4377 1.1025 1.1025 1.8018 1.8018 2.1296 2.1296 5.9919 5.9919 6.4283 6.4283 6.9622 6.9622 7.0812 7.0812 k = 0.4740 0.2736 0.2892 ( 4057 PWs) bands (ev): -27.5838 -27.5838 -27.5838 -27.5838 -11.2867 -11.2867 -11.2795 -11.2795 -11.0398 -11.0398 -11.0257 -11.0257 -11.0036 -11.0036 -10.9971 -10.9971 -6.4366 -6.4366 1.1068 1.1068 1.7972 1.7972 2.1224 2.1224 6.0234 6.0234 6.3602 6.3602 6.9771 6.9771 7.1272 7.1272 k = 0.4688 0.2706 0.3062 ( 4047 PWs) bands (ev): -27.5838 -27.5838 -27.5838 -27.5838 -11.2877 -11.2877 -11.2799 -11.2799 -11.0422 -11.0422 -11.0280 -11.0280 -11.0007 -11.0007 -10.9943 -10.9943 -6.4354 -6.4354 1.1118 1.1118 1.7916 1.7916 2.1142 2.1142 6.0605 6.0605 6.2911 6.2911 6.9953 6.9953 7.1683 7.1683 k = 0.4635 0.2676 0.3232 ( 4044 PWs) bands (ev): -27.5838 -27.5838 -27.5837 -27.5837 -11.2888 -11.2888 -11.2805 -11.2805 -11.0445 -11.0445 -11.0302 -11.0302 -10.9977 -10.9977 -10.9915 -10.9915 -6.4339 -6.4339 1.1174 1.1174 1.7849 1.7849 2.1054 2.1054 6.1011 6.1011 6.2240 6.2240 7.0167 7.0167 7.2030 7.2030 k = 0.4583 0.2646 0.3402 ( 4044 PWs) bands (ev): -27.5838 -27.5838 -27.5837 -27.5837 -11.2900 -11.2900 -11.2811 -11.2811 -11.0468 -11.0468 -11.0323 -11.0323 -10.9947 -10.9947 -10.9888 -10.9888 -6.4323 -6.4323 1.1236 1.1236 1.7772 1.7772 2.0962 2.0962 6.1247 6.1247 6.1791 6.1791 7.0413 7.0413 7.2307 7.2307 k = 0.4531 0.2616 0.3572 ( 4043 PWs) bands (ev): -27.5839 -27.5839 -27.5836 -27.5836 -11.2914 -11.2914 -11.2819 -11.2819 -11.0490 -11.0490 -11.0342 -11.0342 -10.9918 -10.9918 -10.9861 -10.9861 -6.4305 -6.4305 1.1302 1.1302 1.7686 1.7686 2.0870 2.0870 6.0745 6.0745 6.2131 6.2131 7.0690 7.0690 7.2514 7.2514 k = 0.4479 0.2586 0.3742 ( 4042 PWs) bands (ev): -27.5839 -27.5839 -27.5836 -27.5836 -11.2927 -11.2927 -11.2827 -11.2827 -11.0512 -11.0512 -11.0360 -11.0360 -10.9889 -10.9889 -10.9834 -10.9834 -6.4285 -6.4285 1.1371 1.1371 1.7592 1.7592 2.0781 2.0781 6.0104 6.0104 6.2652 6.2652 7.0997 7.0997 7.2660 7.2660 k = 0.4427 0.2556 0.3912 ( 4038 PWs) bands (ev): -27.5839 -27.5839 -27.5835 -27.5835 -11.2942 -11.2942 -11.2835 -11.2835 -11.0533 -11.0533 -11.0376 -11.0376 -10.9861 -10.9861 -10.9808 -10.9808 -6.4265 -6.4265 1.1440 1.1440 1.7493 1.7493 2.0696 2.0696 5.9466 5.9466 6.3202 6.3202 7.1333 7.1333 7.2760 7.2760 k = 0.4375 0.2526 0.4082 ( 4046 PWs) bands (ev): -27.5840 -27.5840 -27.5835 -27.5835 -11.2957 -11.2957 -11.2845 -11.2845 -11.0554 -11.0554 -11.0391 -11.0391 -10.9833 -10.9833 -10.9783 -10.9783 -6.4244 -6.4244 1.1507 1.1507 1.7391 1.7391 2.0618 2.0618 5.8847 5.8847 6.3752 6.3752 7.1697 7.1697 7.2837 7.2837 k = 0.4323 0.2496 0.4253 ( 4048 PWs) bands (ev): -27.5841 -27.5841 -27.5834 -27.5834 -11.2971 -11.2971 -11.2854 -11.2854 -11.0574 -11.0574 -11.0404 -11.0404 -10.9807 -10.9807 -10.9759 -10.9759 -6.4223 -6.4223 1.1571 1.1571 1.7288 1.7288 2.0548 2.0548 5.8250 5.8250 6.4281 6.4281 7.2086 7.2086 7.2919 7.2919 k = 0.4271 0.2466 0.4423 ( 4060 PWs) bands (ev): -27.5842 -27.5842 -27.5834 -27.5834 -11.2986 -11.2986 -11.2864 -11.2864 -11.0594 -11.0594 -11.0414 -11.0414 -10.9781 -10.9781 -10.9736 -10.9736 -6.4201 -6.4201 1.1628 1.1628 1.7190 1.7190 2.0486 2.0486 5.7679 5.7679 6.4765 6.4765 7.2495 7.2495 7.3037 7.3037 k = 0.4219 0.2436 0.4593 ( 4052 PWs) bands (ev): -27.5842 -27.5842 -27.5832 -27.5832 -11.3001 -11.3001 -11.2875 -11.2875 -11.0612 -11.0612 -11.0423 -11.0423 -10.9756 -10.9756 -10.9715 -10.9715 -6.4179 -6.4179 1.1676 1.1676 1.7098 1.7098 2.0433 2.0433 5.7137 5.7137 6.5180 6.5180 7.2904 7.2904 7.3236 7.3236 k = 0.4167 0.2406 0.4763 ( 4060 PWs) bands (ev): -27.5843 -27.5843 -27.5832 -27.5832 -11.3015 -11.3015 -11.2885 -11.2885 -11.0631 -11.0631 -11.0430 -11.0430 -10.9733 -10.9733 -10.9695 -10.9695 -6.4158 -6.4158 1.1713 1.1713 1.7018 1.7018 2.0388 2.0388 5.6624 5.6624 6.5509 6.5509 7.3278 7.3278 7.3572 7.3572 k = 0.4115 0.2376 0.4933 ( 4058 PWs) bands (ev): -27.5844 -27.5844 -27.5831 -27.5831 -11.3028 -11.3028 -11.2895 -11.2895 -11.0649 -11.0649 -11.0436 -11.0436 -10.9710 -10.9710 -10.9677 -10.9677 -6.4138 -6.4138 1.1737 1.1737 1.6952 1.6952 2.0353 2.0353 5.6141 5.6141 6.5741 6.5741 7.3646 7.3646 7.4025 7.4025 k = 0.4062 0.2345 0.5103 ( 4062 PWs) bands (ev): -27.5846 -27.5846 -27.5829 -27.5829 -11.3040 -11.3040 -11.2906 -11.2906 -11.0666 -11.0666 -11.0439 -11.0439 -10.9688 -10.9688 -10.9661 -10.9661 -6.4119 -6.4119 1.1747 1.1747 1.6902 1.6902 2.0326 2.0326 5.5691 5.5691 6.5874 6.5874 7.4064 7.4064 7.4531 7.4531 k = 0.4010 0.2315 0.5273 ( 4058 PWs) bands (ev): -27.5847 -27.5847 -27.5828 -27.5828 -11.3052 -11.3052 -11.2916 -11.2916 -11.0682 -11.0682 -11.0441 -11.0441 -10.9669 -10.9669 -10.9646 -10.9646 -6.4101 -6.4101 1.1742 1.1742 1.6872 1.6872 2.0306 2.0306 5.5274 5.5274 6.5920 6.5920 7.4538 7.4538 7.5066 7.5066 k = 0.3958 0.2285 0.5443 ( 4064 PWs) bands (ev): -27.5848 -27.5848 -27.5826 -27.5826 -11.3062 -11.3062 -11.2926 -11.2926 -11.0697 -11.0697 -11.0442 -11.0442 -10.9651 -10.9651 -10.9632 -10.9632 -6.4085 -6.4085 1.1722 1.1722 1.6860 1.6860 2.0295 2.0295 5.4891 5.4891 6.5895 6.5895 7.5047 7.5047 7.5620 7.5620 k = 0.3906 0.2255 0.5613 ( 4064 PWs) bands (ev): -27.5850 -27.5850 -27.5825 -27.5825 -11.3071 -11.3071 -11.2935 -11.2935 -11.0712 -11.0712 -11.0441 -11.0441 -10.9638 -10.9638 -10.9618 -10.9618 -6.4070 -6.4070 1.1688 1.1688 1.6867 1.6867 2.0291 2.0291 5.4543 5.4543 6.5818 6.5818 7.5561 7.5561 7.6181 7.6181 k = 0.3854 0.2225 0.5784 ( 4062 PWs) bands (ev): -27.5852 -27.5852 -27.5823 -27.5823 -11.3079 -11.3079 -11.2944 -11.2944 -11.0726 -11.0726 -11.0439 -11.0439 -10.9629 -10.9629 -10.9602 -10.9602 -6.4058 -6.4058 1.1642 1.1642 1.6892 1.6892 2.0294 2.0294 5.4229 5.4229 6.5708 6.5708 7.6049 7.6049 7.6737 7.6737 k = 0.3802 0.2195 0.5954 ( 4059 PWs) bands (ev): -27.5853 -27.5853 -27.5821 -27.5821 -11.3085 -11.3085 -11.2952 -11.2952 -11.0739 -11.0739 -11.0436 -11.0436 -10.9623 -10.9623 -10.9585 -10.9585 -6.4049 -6.4049 1.1586 1.1586 1.6932 1.6932 2.0303 2.0303 5.3951 5.3951 6.5578 6.5578 7.6478 7.6478 7.7267 7.7267 k = 0.3750 0.2165 0.6124 ( 4065 PWs) bands (ev): -27.5856 -27.5856 -27.5819 -27.5819 -11.3090 -11.3090 -11.2959 -11.2959 -11.0751 -11.0751 -11.0431 -11.0431 -10.9621 -10.9621 -10.9570 -10.9570 -6.4042 -6.4042 1.1523 1.1523 1.6985 1.6985 2.0319 2.0319 5.3709 5.3709 6.5441 6.5441 7.6815 7.6815 7.7735 7.7735 k = 0.6250-0.0722 0.4082 ( 4065 PWs) bands (ev): -27.5856 -27.5856 -27.5819 -27.5819 -11.3090 -11.3090 -11.2959 -11.2959 -11.0751 -11.0751 -11.0431 -11.0431 -10.9621 -10.9621 -10.9570 -10.9570 -6.4042 -6.4042 1.1523 1.1523 1.6985 1.6985 2.0319 2.0319 5.3709 5.3709 6.5441 6.5441 7.6815 7.6815 7.7735 7.7735 k = 0.6161-0.0876 0.4082 ( 4065 PWs) bands (ev): -27.5859 -27.5859 -27.5816 -27.5816 -11.3097 -11.3097 -11.2971 -11.2971 -11.0770 -11.0770 -11.0423 -11.0423 -10.9619 -10.9619 -10.9544 -10.9544 -6.4034 -6.4034 1.1406 1.1406 1.7089 1.7089 2.0357 2.0357 5.3334 5.3334 6.5191 6.5191 7.7305 7.7305 7.8466 7.8466 k = 0.6071-0.1031 0.4082 ( 4075 PWs) bands (ev): -27.5862 -27.5862 -27.5813 -27.5813 -11.3103 -11.3103 -11.2981 -11.2981 -11.0788 -11.0788 -11.0414 -11.0414 -10.9618 -10.9618 -10.9519 -10.9519 -6.4028 -6.4028 1.1285 1.1285 1.7198 1.7198 2.0404 2.0404 5.2981 5.2981 6.4917 6.4917 7.7814 7.7814 7.9215 7.9215 k = 0.5982-0.1186 0.4082 ( 4079 PWs) bands (ev): -27.5865 -27.5865 -27.5810 -27.5810 -11.3110 -11.3110 -11.2991 -11.2991 -11.0805 -11.0805 -11.0406 -11.0406 -10.9617 -10.9617 -10.9495 -10.9495 -6.4023 -6.4023 1.1163 1.1163 1.7307 1.7307 2.0461 2.0461 5.2650 5.2650 6.4626 6.4626 7.8341 7.8341 7.9640 7.9640 k = 0.5893-0.1340 0.4082 ( 4069 PWs) bands (ev): -27.5868 -27.5868 -27.5807 -27.5807 -11.3115 -11.3115 -11.3001 -11.3001 -11.0820 -11.0820 -11.0398 -11.0398 -10.9616 -10.9616 -10.9474 -10.9474 -6.4019 -6.4019 1.1043 1.1043 1.7412 1.7412 2.0526 2.0526 5.2342 5.2342 6.4328 6.4328 7.8885 7.8885 7.9644 7.9644 k = 0.5804-0.1495 0.4082 ( 4069 PWs) bands (ev): -27.5871 -27.5871 -27.5804 -27.5804 -11.3120 -11.3120 -11.3010 -11.3010 -11.0834 -11.0834 -11.0390 -11.0390 -10.9615 -10.9615 -10.9454 -10.9454 -6.4016 -6.4016 1.0926 1.0926 1.7510 1.7510 2.0598 2.0598 5.2059 5.2059 6.4030 6.4030 7.9442 7.9442 7.9651 7.9651 k = 0.5714-0.1650 0.4082 ( 4067 PWs) bands (ev): -27.5873 -27.5873 -27.5802 -27.5802 -11.3125 -11.3125 -11.3018 -11.3018 -11.0846 -11.0846 -11.0383 -11.0383 -10.9614 -10.9614 -10.9436 -10.9436 -6.4014 -6.4014 1.0817 1.0817 1.7599 1.7599 2.0675 2.0675 5.1802 5.1802 6.3742 6.3742 7.9659 7.9659 8.0008 8.0008 k = 0.5625-0.1804 0.4082 ( 4075 PWs) bands (ev): -27.5875 -27.5875 -27.5800 -27.5800 -11.3129 -11.3129 -11.3026 -11.3026 -11.0858 -11.0858 -11.0377 -11.0377 -10.9613 -10.9613 -10.9420 -10.9420 -6.4013 -6.4013 1.0715 1.0715 1.7678 1.7678 2.0754 2.0754 5.1572 5.1572 6.3469 6.3469 7.9669 7.9669 8.0575 8.0575 k = 0.5536-0.1959 0.4082 ( 4079 PWs) bands (ev): -27.5877 -27.5877 -27.5798 -27.5798 -11.3132 -11.3132 -11.3033 -11.3033 -11.0867 -11.0867 -11.0371 -11.0371 -10.9612 -10.9612 -10.9406 -10.9406 -6.4012 -6.4012 1.0624 1.0624 1.7746 1.7746 2.0833 2.0833 5.1370 5.1370 6.3220 6.3220 7.9680 7.9680 8.1135 8.1135 k = 0.5446-0.2114 0.4082 ( 4068 PWs) bands (ev): -27.5878 -27.5878 -27.5797 -27.5797 -11.3134 -11.3134 -11.3039 -11.3039 -11.0875 -11.0875 -11.0366 -11.0366 -10.9612 -10.9612 -10.9394 -10.9394 -6.4012 -6.4012 1.0544 1.0544 1.7802 1.7802 2.0906 2.0906 5.1197 5.1197 6.2999 6.2999 7.9691 7.9691 8.1675 8.1675 k = 0.5357-0.2268 0.4082 ( 4058 PWs) bands (ev): -27.5879 -27.5879 -27.5795 -27.5795 -11.3136 -11.3136 -11.3044 -11.3044 -11.0882 -11.0882 -11.0361 -11.0361 -10.9611 -10.9611 -10.9383 -10.9383 -6.4012 -6.4012 1.0478 1.0478 1.7847 1.7847 2.0972 2.0972 5.1054 5.1054 6.2811 6.2811 7.9700 7.9700 8.2178 8.2178 k = 0.5268-0.2423 0.4082 ( 4056 PWs) bands (ev): -27.5880 -27.5880 -27.5794 -27.5794 -11.3137 -11.3137 -11.3048 -11.3048 -11.0887 -11.0887 -11.0358 -11.0358 -10.9611 -10.9611 -10.9376 -10.9376 -6.4012 -6.4012 1.0425 1.0425 1.7881 1.7881 2.1027 2.1027 5.0941 5.0941 6.2661 6.2661 7.9709 7.9709 8.2619 8.2619 k = 0.5179-0.2577 0.4082 ( 4072 PWs) bands (ev): -27.5881 -27.5881 -27.5794 -27.5794 -11.3138 -11.3138 -11.3051 -11.3051 -11.0891 -11.0891 -11.0356 -11.0356 -10.9611 -10.9611 -10.9370 -10.9370 -6.4012 -6.4012 1.0387 1.0387 1.7905 1.7905 2.1069 2.1069 5.0861 5.0861 6.2551 6.2551 7.9715 7.9715 8.2970 8.2970 k = 0.5089-0.2732 0.4082 ( 4082 PWs) bands (ev): -27.5881 -27.5881 -27.5794 -27.5794 -11.3139 -11.3139 -11.3053 -11.3053 -11.0893 -11.0893 -11.0354 -11.0354 -10.9611 -10.9611 -10.9367 -10.9367 -6.4012 -6.4012 1.0364 1.0364 1.7920 1.7920 2.1094 2.1094 5.0812 5.0812 6.2484 6.2484 7.9719 7.9719 8.3199 8.3199 k = 0.5000-0.2887 0.4082 ( 4088 PWs) bands (ev): -27.5882 -27.5882 -27.5794 -27.5794 -11.3139 -11.3139 -11.3053 -11.3053 -11.0894 -11.0894 -11.0354 -11.0354 -10.9611 -10.9611 -10.9366 -10.9366 -6.4012 -6.4012 1.0356 1.0356 1.7924 1.7924 2.1103 2.1103 5.0796 5.0796 6.2462 6.2462 7.9720 7.9720 8.3278 8.3278 Writing output data file K2Te.save init_run : 0.22s CPU 0.36s WALL ( 1 calls) electrons : 84.49s CPU 85.80s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 84.49s CPU 85.80s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.01s WALL ( 1 calls) newd : 0.05s CPU 0.09s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 262 calls) cegterg : 75.58s CPU 76.58s WALL ( 405 calls) Called by sum_band: Called by *egterg: h_psi : 47.11s CPU 48.77s WALL ( 6854 calls) s_psi : 1.85s CPU 1.88s WALL ( 6854 calls) g_psi : 0.11s CPU 0.12s WALL ( 6187 calls) cdiaghg : 26.17s CPU 25.20s WALL ( 6449 calls) cegterg:over : 2.05s CPU 2.14s WALL ( 6187 calls) cegterg:upda : 1.74s CPU 1.91s WALL ( 6187 calls) cegterg:last : 0.86s CPU 0.98s WALL ( 964 calls) cdiaghg:chol : 1.27s CPU 1.38s WALL ( 6449 calls) cdiaghg:inve : 0.67s CPU 0.66s WALL ( 6449 calls) cdiaghg:para : 1.59s CPU 1.46s WALL ( 12898 calls) Called by h_psi: h_psi:vloc : 42.57s CPU 44.31s WALL ( 6854 calls) h_psi:vnl : 4.46s CPU 4.36s WALL ( 6854 calls) add_vuspsi : 2.38s CPU 2.29s WALL ( 6854 calls) General routines calbec : 2.05s CPU 2.05s WALL ( 6854 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 39.78s CPU 41.50s WALL ( 407872 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.10s CPU 0.11s WALL ( 524 calls) Parallel routines fft_scatter : 13.50s CPU 13.95s WALL ( 407895 calls) PWSCF : 1m33.28s CPU 1m41.77s WALL This run was terminated on: 20: 8:14 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=