Program PWSCF v.5.4.0 starts on 3Aug2017 at 18:10:16 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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: ./CoSI.save/ file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 125 125 33 5565 5565 774 Max 126 126 34 5570 5570 778 Sum 4507 4507 1213 200401 200401 27941 bravais-lattice index = 14 lattice parameter (alat) = 14.3111 a.u. unit-cell volume = 2072.5496 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 30.00 number of Kohn-Sham states= 38 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 14.311110 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 S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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 Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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 PseudoPot. # 3 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Co 17.00 58.93320 Co( 1.00) I 7.00 126.90450 I( 1.00) 6 Sym. Ops. (no 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 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 inv. 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 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 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 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 203 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0049261 k( 2) = ( 0.0166667 -0.0096225 0.0136083), wk = 0.0049261 k( 3) = ( 0.0333333 -0.0192450 0.0272165), wk = 0.0049261 k( 4) = ( 0.0500000 -0.0288675 0.0408248), wk = 0.0049261 k( 5) = ( 0.0666667 -0.0384900 0.0544331), wk = 0.0049261 k( 6) = ( 0.0833333 -0.0481125 0.0680414), wk = 0.0049261 k( 7) = ( 0.1000000 -0.0577350 0.0816497), wk = 0.0049261 k( 8) = ( 0.1166667 -0.0673575 0.0952579), wk = 0.0049261 k( 9) = ( 0.1333333 -0.0769800 0.1088662), wk = 0.0049261 k( 10) = ( 0.1500000 -0.0866025 0.1224745), wk = 0.0049261 k( 11) = ( 0.1666667 -0.0962250 0.1360828), wk = 0.0049261 k( 12) = ( 0.1833333 -0.1058475 0.1496910), wk = 0.0049261 k( 13) = ( 0.2000000 -0.1154701 0.1632993), wk = 0.0049261 k( 14) = ( 0.2166667 -0.1250926 0.1769076), wk = 0.0049261 k( 15) = ( 0.2333333 -0.1347151 0.1905159), wk = 0.0049261 k( 16) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0049261 k( 17) = ( 0.2666667 -0.1539601 0.2177324), wk = 0.0049261 k( 18) = ( 0.2833333 -0.1635826 0.2313407), wk = 0.0049261 k( 19) = ( 0.3000000 -0.1732051 0.2449490), wk = 0.0049261 k( 20) = ( 0.3166667 -0.1828276 0.2585573), wk = 0.0049261 k( 21) = ( 0.3333333 -0.1924501 0.2721655), wk = 0.0049261 k( 22) = ( 0.3500000 -0.2020726 0.2857738), wk = 0.0049261 k( 23) = ( 0.3666667 -0.2116951 0.2993821), wk = 0.0049261 k( 24) = ( 0.3833333 -0.2213176 0.3129904), wk = 0.0049261 k( 25) = ( 0.4000000 -0.2309401 0.3265986), wk = 0.0049261 k( 26) = ( 0.4166667 -0.2405626 0.3402069), wk = 0.0049261 k( 27) = ( 0.4333333 -0.2501851 0.3538152), wk = 0.0049261 k( 28) = ( 0.4500000 -0.2598076 0.3674235), wk = 0.0049261 k( 29) = ( 0.4666667 -0.2694301 0.3810317), wk = 0.0049261 k( 30) = ( 0.4833333 -0.2790526 0.3946400), wk = 0.0049261 k( 31) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0049261 k( 32) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0049261 k( 33) = ( 0.5000000 -0.2694301 0.4218566), wk = 0.0049261 k( 34) = ( 0.5000000 -0.2501851 0.4354648), wk = 0.0049261 k( 35) = ( 0.5000000 -0.2309401 0.4490731), wk = 0.0049261 k( 36) = ( 0.5000000 -0.2116951 0.4626814), wk = 0.0049261 k( 37) = ( 0.5000000 -0.1924501 0.4762897), wk = 0.0049261 k( 38) = ( 0.5000000 -0.1732051 0.4898979), wk = 0.0049261 k( 39) = ( 0.5000000 -0.1539601 0.5035062), wk = 0.0049261 k( 40) = ( 0.5000000 -0.1347151 0.5171145), wk = 0.0049261 k( 41) = ( 0.5000000 -0.1154701 0.5307228), wk = 0.0049261 k( 42) = ( 0.5000000 -0.0962250 0.5443311), wk = 0.0049261 k( 43) = ( 0.5000000 -0.0769800 0.5579393), wk = 0.0049261 k( 44) = ( 0.5000000 -0.0577350 0.5715476), wk = 0.0049261 k( 45) = ( 0.5000000 -0.0384900 0.5851559), wk = 0.0049261 k( 46) = ( 0.5000000 -0.0192450 0.5987642), wk = 0.0049261 k( 47) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0049261 k( 48) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0049261 k( 49) = ( 0.4886364 0.0196824 0.6123724), wk = 0.0049261 k( 50) = ( 0.4772727 0.0393648 0.6123724), wk = 0.0049261 k( 51) = ( 0.4659091 0.0590472 0.6123724), wk = 0.0049261 k( 52) = ( 0.4545455 0.0787296 0.6123724), wk = 0.0049261 k( 53) = ( 0.4431818 0.0984120 0.6123724), wk = 0.0049261 k( 54) = ( 0.4318182 0.1180944 0.6123724), wk = 0.0049261 k( 55) = ( 0.4204545 0.1377768 0.6123724), wk = 0.0049261 k( 56) = ( 0.4090909 0.1574592 0.6123724), wk = 0.0049261 k( 57) = ( 0.3977273 0.1771416 0.6123724), wk = 0.0049261 k( 58) = ( 0.3863636 0.1968239 0.6123724), wk = 0.0049261 k( 59) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0049261 k( 60) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0049261 k( 61) = ( 0.3632812 0.2097405 0.5932358), wk = 0.0049261 k( 62) = ( 0.3515625 0.2029747 0.5740992), wk = 0.0049261 k( 63) = ( 0.3398438 0.1962089 0.5549625), wk = 0.0049261 k( 64) = ( 0.3281250 0.1894431 0.5358259), wk = 0.0049261 k( 65) = ( 0.3164062 0.1826772 0.5166892), wk = 0.0049261 k( 66) = ( 0.3046875 0.1759114 0.4975526), wk = 0.0049261 k( 67) = ( 0.2929688 0.1691456 0.4784160), wk = 0.0049261 k( 68) = ( 0.2812500 0.1623798 0.4592793), wk = 0.0049261 k( 69) = ( 0.2695312 0.1556139 0.4401427), wk = 0.0049261 k( 70) = ( 0.2578125 0.1488481 0.4210060), wk = 0.0049261 k( 71) = ( 0.2460938 0.1420823 0.4018694), wk = 0.0049261 k( 72) = ( 0.2343750 0.1353165 0.3827328), wk = 0.0049261 k( 73) = ( 0.2226562 0.1285506 0.3635961), wk = 0.0049261 k( 74) = ( 0.2109375 0.1217848 0.3444595), wk = 0.0049261 k( 75) = ( 0.1992188 0.1150190 0.3253229), wk = 0.0049261 k( 76) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0049261 k( 77) = ( 0.1757812 0.1014874 0.2870496), wk = 0.0049261 k( 78) = ( 0.1640625 0.0947215 0.2679129), wk = 0.0049261 k( 79) = ( 0.1523438 0.0879557 0.2487763), wk = 0.0049261 k( 80) = ( 0.1406250 0.0811899 0.2296397), wk = 0.0049261 k( 81) = ( 0.1289062 0.0744241 0.2105030), wk = 0.0049261 k( 82) = ( 0.1171875 0.0676582 0.1913664), wk = 0.0049261 k( 83) = ( 0.1054688 0.0608924 0.1722297), wk = 0.0049261 k( 84) = ( 0.0937500 0.0541266 0.1530931), wk = 0.0049261 k( 85) = ( 0.0820312 0.0473608 0.1339565), wk = 0.0049261 k( 86) = ( 0.0703125 0.0405949 0.1148198), wk = 0.0049261 k( 87) = ( 0.0585938 0.0338291 0.0956832), wk = 0.0049261 k( 88) = ( 0.0468750 0.0270633 0.0765466), wk = 0.0049261 k( 89) = ( 0.0351562 0.0202975 0.0574099), wk = 0.0049261 k( 90) = ( 0.0234375 0.0135316 0.0382733), wk = 0.0049261 k( 91) = ( 0.0117188 0.0067658 0.0191366), wk = 0.0049261 k( 92) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0049261 k( 93) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0049261 k( 94) = ( 0.0192308 0.0111029 0.0078509), wk = 0.0049261 k( 95) = ( 0.0384615 0.0222058 0.0157019), wk = 0.0049261 k( 96) = ( 0.0576923 0.0333087 0.0235528), wk = 0.0049261 k( 97) = ( 0.0769231 0.0444116 0.0314037), wk = 0.0049261 k( 98) = ( 0.0961538 0.0555145 0.0392546), wk = 0.0049261 k( 99) = ( 0.1153846 0.0666173 0.0471056), wk = 0.0049261 k( 100) = ( 0.1346154 0.0777202 0.0549565), wk = 0.0049261 k( 101) = ( 0.1538461 0.0888231 0.0628074), wk = 0.0049261 k( 102) = ( 0.1730769 0.0999260 0.0706584), wk = 0.0049261 k( 103) = ( 0.1923077 0.1110289 0.0785093), wk = 0.0049261 k( 104) = ( 0.2115385 0.1221318 0.0863602), wk = 0.0049261 k( 105) = ( 0.2307692 0.1332347 0.0942111), wk = 0.0049261 k( 106) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0049261 k( 107) = ( 0.2692308 0.1554405 0.1099130), wk = 0.0049261 k( 108) = ( 0.2884615 0.1665433 0.1177639), wk = 0.0049261 k( 109) = ( 0.3076923 0.1776462 0.1256149), wk = 0.0049261 k( 110) = ( 0.3269231 0.1887491 0.1334658), wk = 0.0049261 k( 111) = ( 0.3461538 0.1998520 0.1413167), wk = 0.0049261 k( 112) = ( 0.3653846 0.2109549 0.1491676), wk = 0.0049261 k( 113) = ( 0.3846154 0.2220578 0.1570186), wk = 0.0049261 k( 114) = ( 0.4038462 0.2331607 0.1648695), wk = 0.0049261 k( 115) = ( 0.4230769 0.2442636 0.1727204), wk = 0.0049261 k( 116) = ( 0.4423077 0.2553665 0.1805714), wk = 0.0049261 k( 117) = ( 0.4615385 0.2664694 0.1884223), wk = 0.0049261 k( 118) = ( 0.4807692 0.2775722 0.1962732), wk = 0.0049261 k( 119) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0049261 k( 120) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0049261 k( 121) = ( 0.5069444 0.2686283 0.2154644), wk = 0.0049261 k( 122) = ( 0.5138889 0.2485814 0.2268046), wk = 0.0049261 k( 123) = ( 0.5208333 0.2285345 0.2381448), wk = 0.0049261 k( 124) = ( 0.5277778 0.2084876 0.2494851), wk = 0.0049261 k( 125) = ( 0.5347222 0.1884407 0.2608253), wk = 0.0049261 k( 126) = ( 0.5416667 0.1683938 0.2721655), wk = 0.0049261 k( 127) = ( 0.5486111 0.1483469 0.2835058), wk = 0.0049261 k( 128) = ( 0.5555556 0.1283001 0.2948460), wk = 0.0049261 k( 129) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0049261 k( 130) = ( 0.5694444 0.0882063 0.3175264), wk = 0.0049261 k( 131) = ( 0.5763889 0.0681594 0.3288667), wk = 0.0049261 k( 132) = ( 0.5833333 0.0481125 0.3402069), wk = 0.0049261 k( 133) = ( 0.5902778 0.0280656 0.3515471), wk = 0.0049261 k( 134) = ( 0.5972222 0.0080188 0.3628874), wk = 0.0049261 k( 135) = ( 0.6041667 -0.0120281 0.3742276), wk = 0.0049261 k( 136) = ( 0.6111111 -0.0320750 0.3855678), wk = 0.0049261 k( 137) = ( 0.6180556 -0.0521219 0.3969081), wk = 0.0049261 k( 138) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0049261 k( 139) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0049261 k( 140) = ( 0.6136364 -0.0656080 0.4268050), wk = 0.0049261 k( 141) = ( 0.6022727 -0.0590472 0.4453618), wk = 0.0049261 k( 142) = ( 0.5909091 -0.0524864 0.4639185), wk = 0.0049261 k( 143) = ( 0.5795455 -0.0459256 0.4824753), wk = 0.0049261 k( 144) = ( 0.5681818 -0.0393648 0.5010320), wk = 0.0049261 k( 145) = ( 0.5568182 -0.0328040 0.5195887), wk = 0.0049261 k( 146) = ( 0.5454545 -0.0262432 0.5381455), wk = 0.0049261 k( 147) = ( 0.5340909 -0.0196824 0.5567022), wk = 0.0049261 k( 148) = ( 0.5227273 -0.0131216 0.5752590), wk = 0.0049261 k( 149) = ( 0.5113636 -0.0065608 0.5938157), wk = 0.0049261 k( 150) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0049261 k( 151) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0049261 k( 152) = ( 0.5000000 0.0137464 0.5929320), wk = 0.0049261 k( 153) = ( 0.5000000 0.0274929 0.5734917), wk = 0.0049261 k( 154) = ( 0.5000000 0.0412393 0.5540512), wk = 0.0049261 k( 155) = ( 0.5000000 0.0549857 0.5346109), wk = 0.0049261 k( 156) = ( 0.5000000 0.0687322 0.5151705), wk = 0.0049261 k( 157) = ( 0.5000000 0.0824786 0.4957301), wk = 0.0049261 k( 158) = ( 0.5000000 0.0962250 0.4762897), wk = 0.0049261 k( 159) = ( 0.5000000 0.1099715 0.4568493), wk = 0.0049261 k( 160) = ( 0.5000000 0.1237179 0.4374089), wk = 0.0049261 k( 161) = ( 0.5000000 0.1374644 0.4179685), wk = 0.0049261 k( 162) = ( 0.5000000 0.1512108 0.3985281), wk = 0.0049261 k( 163) = ( 0.5000000 0.1649572 0.3790877), wk = 0.0049261 k( 164) = ( 0.5000000 0.1787036 0.3596473), wk = 0.0049261 k( 165) = ( 0.5000000 0.1924501 0.3402069), wk = 0.0049261 k( 166) = ( 0.5000000 0.2061965 0.3207665), wk = 0.0049261 k( 167) = ( 0.5000000 0.2199430 0.3013261), wk = 0.0049261 k( 168) = ( 0.5000000 0.2336894 0.2818857), wk = 0.0049261 k( 169) = ( 0.5000000 0.2474358 0.2624453), wk = 0.0049261 k( 170) = ( 0.5000000 0.2611823 0.2430049), wk = 0.0049261 k( 171) = ( 0.5000000 0.2749287 0.2235645), wk = 0.0049261 k( 172) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0049261 k( 173) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0049261 k( 174) = ( 0.4930556 0.2846658 0.2268046), wk = 0.0049261 k( 175) = ( 0.4861111 0.2806564 0.2494851), wk = 0.0049261 k( 176) = ( 0.4791667 0.2766470 0.2721655), wk = 0.0049261 k( 177) = ( 0.4722222 0.2726376 0.2948460), wk = 0.0049261 k( 178) = ( 0.4652778 0.2686283 0.3175264), wk = 0.0049261 k( 179) = ( 0.4583333 0.2646189 0.3402069), wk = 0.0049261 k( 180) = ( 0.4513889 0.2606095 0.3628874), wk = 0.0049261 k( 181) = ( 0.4444444 0.2566001 0.3855678), wk = 0.0049261 k( 182) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0049261 k( 183) = ( 0.4305556 0.2485814 0.4309287), wk = 0.0049261 k( 184) = ( 0.4236111 0.2445720 0.4536092), wk = 0.0049261 k( 185) = ( 0.4166667 0.2405626 0.4762897), wk = 0.0049261 k( 186) = ( 0.4097222 0.2365532 0.4989701), wk = 0.0049261 k( 187) = ( 0.4027778 0.2325439 0.5216506), wk = 0.0049261 k( 188) = ( 0.3958333 0.2285345 0.5443311), wk = 0.0049261 k( 189) = ( 0.3888889 0.2245251 0.5670115), wk = 0.0049261 k( 190) = ( 0.3819444 0.2205157 0.5896920), wk = 0.0049261 k( 191) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0049261 k( 192) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0049261 k( 193) = ( 0.6136364 -0.0918512 0.4082483), wk = 0.0049261 k( 194) = ( 0.6022727 -0.1115336 0.4082483), wk = 0.0049261 k( 195) = ( 0.5909091 -0.1312160 0.4082483), wk = 0.0049261 k( 196) = ( 0.5795455 -0.1508984 0.4082483), wk = 0.0049261 k( 197) = ( 0.5681818 -0.1705808 0.4082483), wk = 0.0049261 k( 198) = ( 0.5568182 -0.1902632 0.4082483), wk = 0.0049261 k( 199) = ( 0.5454545 -0.2099456 0.4082483), wk = 0.0049261 k( 200) = ( 0.5340909 -0.2296279 0.4082483), wk = 0.0049261 k( 201) = ( 0.5227273 -0.2493103 0.4082483), wk = 0.0049261 k( 202) = ( 0.5113636 -0.2689927 0.4082483), wk = 0.0049261 k( 203) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0049261 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0049261 k( 2) = ( 0.0166667 0.0000000 0.0166667), wk = 0.0049261 k( 3) = ( 0.0333333 0.0000000 0.0333333), wk = 0.0049261 k( 4) = ( 0.0500000 0.0000000 0.0500000), wk = 0.0049261 k( 5) = ( 0.0666667 0.0000000 0.0666667), wk = 0.0049261 k( 6) = ( 0.0833333 0.0000000 0.0833333), wk = 0.0049261 k( 7) = ( 0.1000000 0.0000000 0.1000000), wk = 0.0049261 k( 8) = ( 0.1166667 0.0000000 0.1166667), wk = 0.0049261 k( 9) = ( 0.1333333 0.0000000 0.1333333), wk = 0.0049261 k( 10) = ( 0.1500000 0.0000000 0.1500000), wk = 0.0049261 k( 11) = ( 0.1666667 0.0000000 0.1666667), wk = 0.0049261 k( 12) = ( 0.1833333 0.0000000 0.1833333), wk = 0.0049261 k( 13) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0049261 k( 14) = ( 0.2166667 0.0000000 0.2166667), wk = 0.0049261 k( 15) = ( 0.2333333 0.0000000 0.2333333), wk = 0.0049261 k( 16) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0049261 k( 17) = ( 0.2666667 0.0000000 0.2666667), wk = 0.0049261 k( 18) = ( 0.2833333 0.0000000 0.2833333), wk = 0.0049261 k( 19) = ( 0.3000000 0.0000000 0.3000000), wk = 0.0049261 k( 20) = ( 0.3166667 0.0000000 0.3166667), wk = 0.0049261 k( 21) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0049261 k( 22) = ( 0.3500000 0.0000000 0.3500000), wk = 0.0049261 k( 23) = ( 0.3666667 0.0000000 0.3666667), wk = 0.0049261 k( 24) = ( 0.3833333 0.0000000 0.3833333), wk = 0.0049261 k( 25) = ( 0.4000000 0.0000000 0.4000000), wk = 0.0049261 k( 26) = ( 0.4166667 0.0000000 0.4166667), wk = 0.0049261 k( 27) = ( 0.4333333 0.0000000 0.4333333), wk = 0.0049261 k( 28) = ( 0.4500000 0.0000000 0.4500000), wk = 0.0049261 k( 29) = ( 0.4666667 0.0000000 0.4666667), wk = 0.0049261 k( 30) = ( 0.4833333 0.0000000 0.4833333), wk = 0.0049261 k( 31) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0049261 k( 32) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0049261 k( 33) = ( 0.5000000 0.0166667 0.5166667), wk = 0.0049261 k( 34) = ( 0.5000000 0.0333333 0.5333333), wk = 0.0049261 k( 35) = ( 0.5000000 0.0500000 0.5500000), wk = 0.0049261 k( 36) = ( 0.5000000 0.0666667 0.5666667), wk = 0.0049261 k( 37) = ( 0.5000000 0.0833333 0.5833333), wk = 0.0049261 k( 38) = ( 0.5000000 0.1000000 0.6000000), wk = 0.0049261 k( 39) = ( 0.5000000 0.1166667 0.6166667), wk = 0.0049261 k( 40) = ( 0.5000000 0.1333333 0.6333333), wk = 0.0049261 k( 41) = ( 0.5000000 0.1500000 0.6500000), wk = 0.0049261 k( 42) = ( 0.5000000 0.1666667 0.6666667), wk = 0.0049261 k( 43) = ( 0.5000000 0.1833333 0.6833333), wk = 0.0049261 k( 44) = ( 0.5000000 0.2000000 0.7000000), wk = 0.0049261 k( 45) = ( 0.5000000 0.2166667 0.7166667), wk = 0.0049261 k( 46) = ( 0.5000000 0.2333333 0.7333333), wk = 0.0049261 k( 47) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0049261 k( 48) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0049261 k( 49) = ( 0.4886364 0.2613636 0.7500000), wk = 0.0049261 k( 50) = ( 0.4772727 0.2727273 0.7500000), wk = 0.0049261 k( 51) = ( 0.4659091 0.2840909 0.7500000), wk = 0.0049261 k( 52) = ( 0.4545455 0.2954545 0.7500000), wk = 0.0049261 k( 53) = ( 0.4431818 0.3068182 0.7500000), wk = 0.0049261 k( 54) = ( 0.4318182 0.3181818 0.7500000), wk = 0.0049261 k( 55) = ( 0.4204545 0.3295455 0.7500000), wk = 0.0049261 k( 56) = ( 0.4090909 0.3409091 0.7500000), wk = 0.0049261 k( 57) = ( 0.3977273 0.3522727 0.7500000), wk = 0.0049261 k( 58) = ( 0.3863636 0.3636364 0.7500000), wk = 0.0049261 k( 59) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0049261 k( 60) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0049261 k( 61) = ( 0.3632812 0.3632812 0.7265625), wk = 0.0049261 k( 62) = ( 0.3515625 0.3515625 0.7031250), wk = 0.0049261 k( 63) = ( 0.3398438 0.3398438 0.6796875), wk = 0.0049261 k( 64) = ( 0.3281250 0.3281250 0.6562500), wk = 0.0049261 k( 65) = ( 0.3164062 0.3164062 0.6328125), wk = 0.0049261 k( 66) = ( 0.3046875 0.3046875 0.6093750), wk = 0.0049261 k( 67) = ( 0.2929688 0.2929688 0.5859375), wk = 0.0049261 k( 68) = ( 0.2812500 0.2812500 0.5625000), wk = 0.0049261 k( 69) = ( 0.2695312 0.2695312 0.5390625), wk = 0.0049261 k( 70) = ( 0.2578125 0.2578125 0.5156250), wk = 0.0049261 k( 71) = ( 0.2460938 0.2460938 0.4921875), wk = 0.0049261 k( 72) = ( 0.2343750 0.2343750 0.4687500), wk = 0.0049261 k( 73) = ( 0.2226562 0.2226562 0.4453125), wk = 0.0049261 k( 74) = ( 0.2109375 0.2109375 0.4218750), wk = 0.0049261 k( 75) = ( 0.1992188 0.1992188 0.3984375), wk = 0.0049261 k( 76) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0049261 k( 77) = ( 0.1757812 0.1757812 0.3515625), wk = 0.0049261 k( 78) = ( 0.1640625 0.1640625 0.3281250), wk = 0.0049261 k( 79) = ( 0.1523438 0.1523438 0.3046875), wk = 0.0049261 k( 80) = ( 0.1406250 0.1406250 0.2812500), wk = 0.0049261 k( 81) = ( 0.1289062 0.1289062 0.2578125), wk = 0.0049261 k( 82) = ( 0.1171875 0.1171875 0.2343750), wk = 0.0049261 k( 83) = ( 0.1054688 0.1054688 0.2109375), wk = 0.0049261 k( 84) = ( 0.0937500 0.0937500 0.1875000), wk = 0.0049261 k( 85) = ( 0.0820312 0.0820312 0.1640625), wk = 0.0049261 k( 86) = ( 0.0703125 0.0703125 0.1406250), wk = 0.0049261 k( 87) = ( 0.0585938 0.0585938 0.1171875), wk = 0.0049261 k( 88) = ( 0.0468750 0.0468750 0.0937500), wk = 0.0049261 k( 89) = ( 0.0351562 0.0351562 0.0703125), wk = 0.0049261 k( 90) = ( 0.0234375 0.0234375 0.0468750), wk = 0.0049261 k( 91) = ( 0.0117188 0.0117188 0.0234375), wk = 0.0049261 k( 92) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0049261 k( 93) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0049261 k( 94) = ( 0.0192308 0.0192308 0.0192308), wk = 0.0049261 k( 95) = ( 0.0384615 0.0384615 0.0384615), wk = 0.0049261 k( 96) = ( 0.0576923 0.0576923 0.0576923), wk = 0.0049261 k( 97) = ( 0.0769231 0.0769231 0.0769231), wk = 0.0049261 k( 98) = ( 0.0961538 0.0961538 0.0961538), wk = 0.0049261 k( 99) = ( 0.1153846 0.1153846 0.1153846), wk = 0.0049261 k( 100) = ( 0.1346154 0.1346154 0.1346154), wk = 0.0049261 k( 101) = ( 0.1538461 0.1538461 0.1538461), wk = 0.0049261 k( 102) = ( 0.1730769 0.1730769 0.1730769), wk = 0.0049261 k( 103) = ( 0.1923077 0.1923077 0.1923077), wk = 0.0049261 k( 104) = ( 0.2115385 0.2115385 0.2115385), wk = 0.0049261 k( 105) = ( 0.2307692 0.2307692 0.2307692), wk = 0.0049261 k( 106) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0049261 k( 107) = ( 0.2692308 0.2692308 0.2692308), wk = 0.0049261 k( 108) = ( 0.2884615 0.2884615 0.2884615), wk = 0.0049261 k( 109) = ( 0.3076923 0.3076923 0.3076923), wk = 0.0049261 k( 110) = ( 0.3269231 0.3269231 0.3269231), wk = 0.0049261 k( 111) = ( 0.3461538 0.3461538 0.3461538), wk = 0.0049261 k( 112) = ( 0.3653846 0.3653846 0.3653846), wk = 0.0049261 k( 113) = ( 0.3846154 0.3846154 0.3846154), wk = 0.0049261 k( 114) = ( 0.4038462 0.4038462 0.4038462), wk = 0.0049261 k( 115) = ( 0.4230769 0.4230769 0.4230769), wk = 0.0049261 k( 116) = ( 0.4423077 0.4423077 0.4423077), wk = 0.0049261 k( 117) = ( 0.4615385 0.4615385 0.4615385), wk = 0.0049261 k( 118) = ( 0.4807692 0.4807692 0.4807692), wk = 0.0049261 k( 119) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0049261 k( 120) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0049261 k( 121) = ( 0.5069444 0.4861111 0.5069444), wk = 0.0049261 k( 122) = ( 0.5138889 0.4722222 0.5138889), wk = 0.0049261 k( 123) = ( 0.5208333 0.4583333 0.5208333), wk = 0.0049261 k( 124) = ( 0.5277778 0.4444444 0.5277778), wk = 0.0049261 k( 125) = ( 0.5347222 0.4305556 0.5347222), wk = 0.0049261 k( 126) = ( 0.5416667 0.4166667 0.5416667), wk = 0.0049261 k( 127) = ( 0.5486111 0.4027778 0.5486111), wk = 0.0049261 k( 128) = ( 0.5555556 0.3888889 0.5555556), wk = 0.0049261 k( 129) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0049261 k( 130) = ( 0.5694444 0.3611111 0.5694444), wk = 0.0049261 k( 131) = ( 0.5763889 0.3472222 0.5763889), wk = 0.0049261 k( 132) = ( 0.5833333 0.3333333 0.5833333), wk = 0.0049261 k( 133) = ( 0.5902778 0.3194444 0.5902778), wk = 0.0049261 k( 134) = ( 0.5972222 0.3055556 0.5972222), wk = 0.0049261 k( 135) = ( 0.6041667 0.2916667 0.6041667), wk = 0.0049261 k( 136) = ( 0.6111111 0.2777778 0.6111111), wk = 0.0049261 k( 137) = ( 0.6180556 0.2638889 0.6180556), wk = 0.0049261 k( 138) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0049261 k( 139) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0049261 k( 140) = ( 0.6136364 0.2500000 0.6363636), wk = 0.0049261 k( 141) = ( 0.6022727 0.2500000 0.6477273), wk = 0.0049261 k( 142) = ( 0.5909091 0.2500000 0.6590909), wk = 0.0049261 k( 143) = ( 0.5795455 0.2500000 0.6704545), wk = 0.0049261 k( 144) = ( 0.5681818 0.2500000 0.6818182), wk = 0.0049261 k( 145) = ( 0.5568182 0.2500000 0.6931818), wk = 0.0049261 k( 146) = ( 0.5454545 0.2500000 0.7045455), wk = 0.0049261 k( 147) = ( 0.5340909 0.2500000 0.7159091), wk = 0.0049261 k( 148) = ( 0.5227273 0.2500000 0.7272727), wk = 0.0049261 k( 149) = ( 0.5113636 0.2500000 0.7386364), wk = 0.0049261 k( 150) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0049261 k( 151) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0049261 k( 152) = ( 0.5000000 0.2619048 0.7380952), wk = 0.0049261 k( 153) = ( 0.5000000 0.2738095 0.7261905), wk = 0.0049261 k( 154) = ( 0.5000000 0.2857143 0.7142857), wk = 0.0049261 k( 155) = ( 0.5000000 0.2976190 0.7023810), wk = 0.0049261 k( 156) = ( 0.5000000 0.3095238 0.6904762), wk = 0.0049261 k( 157) = ( 0.5000000 0.3214286 0.6785714), wk = 0.0049261 k( 158) = ( 0.5000000 0.3333333 0.6666667), wk = 0.0049261 k( 159) = ( 0.5000000 0.3452381 0.6547619), wk = 0.0049261 k( 160) = ( 0.5000000 0.3571429 0.6428571), wk = 0.0049261 k( 161) = ( 0.5000000 0.3690476 0.6309524), wk = 0.0049261 k( 162) = ( 0.5000000 0.3809524 0.6190476), wk = 0.0049261 k( 163) = ( 0.5000000 0.3928571 0.6071429), wk = 0.0049261 k( 164) = ( 0.5000000 0.4047619 0.5952381), wk = 0.0049261 k( 165) = ( 0.5000000 0.4166667 0.5833333), wk = 0.0049261 k( 166) = ( 0.5000000 0.4285714 0.5714286), wk = 0.0049261 k( 167) = ( 0.5000000 0.4404762 0.5595238), wk = 0.0049261 k( 168) = ( 0.5000000 0.4523810 0.5476190), wk = 0.0049261 k( 169) = ( 0.5000000 0.4642857 0.5357143), wk = 0.0049261 k( 170) = ( 0.5000000 0.4761905 0.5238095), wk = 0.0049261 k( 171) = ( 0.5000000 0.4880952 0.5119048), wk = 0.0049261 k( 172) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0049261 k( 173) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0049261 k( 174) = ( 0.4930556 0.4930556 0.5138889), wk = 0.0049261 k( 175) = ( 0.4861111 0.4861111 0.5277778), wk = 0.0049261 k( 176) = ( 0.4791667 0.4791667 0.5416667), wk = 0.0049261 k( 177) = ( 0.4722222 0.4722222 0.5555556), wk = 0.0049261 k( 178) = ( 0.4652778 0.4652778 0.5694444), wk = 0.0049261 k( 179) = ( 0.4583333 0.4583333 0.5833333), wk = 0.0049261 k( 180) = ( 0.4513889 0.4513889 0.5972222), wk = 0.0049261 k( 181) = ( 0.4444444 0.4444444 0.6111111), wk = 0.0049261 k( 182) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0049261 k( 183) = ( 0.4305556 0.4305556 0.6388889), wk = 0.0049261 k( 184) = ( 0.4236111 0.4236111 0.6527778), wk = 0.0049261 k( 185) = ( 0.4166667 0.4166667 0.6666667), wk = 0.0049261 k( 186) = ( 0.4097222 0.4097222 0.6805556), wk = 0.0049261 k( 187) = ( 0.4027778 0.4027778 0.6944444), wk = 0.0049261 k( 188) = ( 0.3958333 0.3958333 0.7083333), wk = 0.0049261 k( 189) = ( 0.3888889 0.3888889 0.7222222), wk = 0.0049261 k( 190) = ( 0.3819444 0.3819444 0.7361111), wk = 0.0049261 k( 191) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0049261 k( 192) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0049261 k( 193) = ( 0.6136364 0.2272727 0.6136364), wk = 0.0049261 k( 194) = ( 0.6022727 0.2045454 0.6022727), wk = 0.0049261 k( 195) = ( 0.5909091 0.1818182 0.5909091), wk = 0.0049261 k( 196) = ( 0.5795455 0.1590909 0.5795455), wk = 0.0049261 k( 197) = ( 0.5681818 0.1363636 0.5681818), wk = 0.0049261 k( 198) = ( 0.5568182 0.1136364 0.5568182), wk = 0.0049261 k( 199) = ( 0.5454545 0.0909091 0.5454545), wk = 0.0049261 k( 200) = ( 0.5340909 0.0681818 0.5340909), wk = 0.0049261 k( 201) = ( 0.5227273 0.0454546 0.5227273), wk = 0.0049261 k( 202) = ( 0.5113636 0.0227273 0.5113636), wk = 0.0049261 k( 203) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0049261 Dense grid: 200401 G-vectors FFT dimensions: ( 81, 81, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.82 Mb ( 1414, 38) NL pseudopotentials 1.10 Mb ( 707, 102) Each V/rho on FFT grid 0.30 Mb ( 19683) Each G-vector array 0.04 Mb ( 5570) G-vector shells 0.01 Mb ( 1029) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.28 Mb ( 1414, 152) Each subspace H/S matrix 0.02 Mb ( 38, 38) Each matrix 0.12 Mb ( 102, 2, 38) The potential is recalculated from file : ./CoSI.save/charge-density.dat Starting wfc are 36 randomized atomic wfcs + 2 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 4.8 secs Computing kpt #: 2 total cpu time spent up to now is 6.1 secs Computing kpt #: 3 total cpu time spent up to now is 7.7 secs Computing kpt #: 4 total cpu time spent up to now is 9.1 secs Computing kpt #: 5 total cpu time spent up to now is 10.5 secs Computing kpt #: 6 total cpu time spent up to now is 11.8 secs Computing kpt #: 7 total cpu time spent up to now is 13.1 secs Computing kpt #: 8 total cpu time spent up to now is 14.4 secs Computing kpt #: 9 total cpu time spent up to now is 15.5 secs Computing kpt #: 10 total cpu time spent up to now is 16.8 secs Computing kpt #: 11 total cpu time spent up to now is 18.0 secs Computing kpt #: 12 total cpu time spent up to now is 19.2 secs Computing kpt #: 13 total cpu time spent up to now is 20.5 secs Computing kpt #: 14 total cpu time spent up to now is 21.5 secs Computing kpt #: 15 total cpu time spent up to now is 22.5 secs Computing kpt #: 16 total cpu time spent up to now is 23.5 secs Computing kpt #: 17 total cpu time spent up to now is 24.7 secs Computing kpt #: 18 total cpu time spent up to now is 25.9 secs Computing kpt #: 19 total cpu time spent up to now is 27.1 secs Computing kpt #: 20 total cpu time spent up to now is 28.4 secs Computing kpt #: 21 total cpu time spent up to now is 29.6 secs Computing kpt #: 22 total cpu time spent up to now is 30.8 secs Computing kpt #: 23 total cpu time spent up to now is 31.8 secs Computing kpt #: 24 total cpu time spent up to now is 32.8 secs Computing kpt #: 25 total cpu time spent up to now is 33.8 secs Computing kpt #: 26 total cpu time spent up to now is 35.0 secs Computing kpt #: 27 total cpu time spent up to now is 36.0 secs Computing kpt #: 28 total cpu time spent up to now is 37.0 secs Computing kpt #: 29 total cpu time spent up to now is 38.1 secs Computing kpt #: 30 total cpu time spent up to now is 39.1 secs Computing kpt #: 31 total cpu time spent up to now is 40.2 secs Computing kpt #: 32 total cpu time spent up to now is 41.3 secs Computing kpt #: 33 total cpu time spent up to now is 42.3 secs Computing kpt #: 34 total cpu time spent up to now is 43.3 secs Computing kpt #: 35 total cpu time spent up to now is 44.3 secs Computing kpt #: 36 total cpu time spent up to now is 45.3 secs Computing kpt #: 37 total cpu time spent up to now is 46.3 secs Computing kpt #: 38 total cpu time spent up to now is 47.3 secs Computing kpt #: 39 total cpu time spent up to now is 48.4 secs Computing kpt #: 40 total cpu time spent up to now is 49.4 secs Computing kpt #: 41 total cpu time spent up to now is 50.4 secs Computing kpt #: 42 total cpu time spent up to now is 51.4 secs Computing kpt #: 43 total cpu time spent up to now is 52.4 secs Computing kpt #: 44 total cpu time spent up to now is 53.4 secs Computing kpt #: 45 total cpu time spent up to now is 54.4 secs Computing kpt #: 46 total cpu time spent up to now is 55.6 secs Computing kpt #: 47 total cpu time spent up to now is 56.7 secs Computing kpt #: 48 total cpu time spent up to now is 57.9 secs Computing kpt #: 49 total cpu time spent up to now is 59.1 secs Computing kpt #: 50 total cpu time spent up to now is 60.3 secs Computing kpt #: 51 total cpu time spent up to now is 61.4 secs Computing kpt #: 52 total cpu time spent up to now is 62.4 secs Computing kpt #: 53 total cpu time spent up to now is 63.4 secs Computing kpt #: 54 total cpu time spent up to now is 64.6 secs Computing kpt #: 55 total cpu time spent up to now is 65.6 secs Computing kpt #: 56 total cpu time spent up to now is 66.6 secs Computing kpt #: 57 total cpu time spent up to now is 67.6 secs Computing kpt #: 58 total cpu time spent up to now is 68.6 secs Computing kpt #: 59 total cpu time spent up to now is 69.6 secs Computing kpt #: 60 total cpu time spent up to now is 70.6 secs Computing kpt #: 61 total cpu time spent up to now is 71.6 secs Computing kpt #: 62 total cpu time spent up to now is 72.7 secs Computing kpt #: 63 total cpu time spent up to now is 73.9 secs Computing kpt #: 64 total cpu time spent up to now is 75.1 secs Computing kpt #: 65 total cpu time spent up to now is 76.4 secs Computing kpt #: 66 total cpu time spent up to now is 77.7 secs Computing kpt #: 67 total cpu time spent up to now is 79.0 secs Computing kpt #: 68 total cpu time spent up to now is 80.2 secs Computing kpt #: 69 total cpu time spent up to now is 81.4 secs Computing kpt #: 70 total cpu time spent up to now is 82.6 secs Computing kpt #: 71 total cpu time spent up to now is 83.6 secs Computing kpt #: 72 total cpu time spent up to now is 84.6 secs Computing kpt #: 73 total cpu time spent up to now is 85.6 secs Computing kpt #: 74 total cpu time spent up to now is 86.6 secs Computing kpt #: 75 total cpu time spent up to now is 87.6 secs Computing kpt #: 76 total cpu time spent up to now is 88.6 secs Computing kpt #: 77 total cpu time spent up to now is 89.6 secs Computing kpt #: 78 total cpu time spent up to now is 90.6 secs Computing kpt #: 79 total cpu time spent up to now is 91.6 secs Computing kpt #: 80 total cpu time spent up to now is 92.6 secs Computing kpt #: 81 total cpu time spent up to now is 93.6 secs Computing kpt #: 82 total cpu time spent up to now is 94.8 secs Computing kpt #: 83 total cpu time spent up to now is 95.8 secs Computing kpt #: 84 total cpu time spent up to now is 97.0 secs Computing kpt #: 85 total cpu time spent up to now is 98.2 secs Computing kpt #: 86 total cpu time spent up to now is 99.5 secs Computing kpt #: 87 total cpu time spent up to now is 100.7 secs Computing kpt #: 88 total cpu time spent up to now is 102.1 secs Computing kpt #: 89 total cpu time spent up to now is 103.7 secs Computing kpt #: 90 total cpu time spent up to now is 105.0 secs Computing kpt #: 91 total cpu time spent up to now is 106.6 secs Computing kpt #: 92 total cpu time spent up to now is 107.8 secs Computing kpt #: 93 total cpu time spent up to now is 109.0 secs Computing kpt #: 94 total cpu time spent up to now is 110.3 secs Computing kpt #: 95 total cpu time spent up to now is 111.9 secs Computing kpt #: 96 total cpu time spent up to now is 113.5 secs Computing kpt #: 97 total cpu time spent up to now is 115.0 secs Computing kpt #: 98 total cpu time spent up to now is 116.3 secs Computing kpt #: 99 total cpu time spent up to now is 117.6 secs Computing kpt #: 100 total cpu time spent up to now is 118.9 secs Computing kpt #: 101 total cpu time spent up to now is 120.1 secs Computing kpt #: 102 total cpu time spent up to now is 121.1 secs Computing kpt #: 103 total cpu time spent up to now is 122.0 secs Computing kpt #: 104 total cpu time spent up to now is 123.0 secs Computing kpt #: 105 total cpu time spent up to now is 124.0 secs Computing kpt #: 106 total cpu time spent up to now is 125.0 secs Computing kpt #: 107 total cpu time spent up to now is 126.0 secs Computing kpt #: 108 total cpu time spent up to now is 126.9 secs Computing kpt #: 109 total cpu time spent up to now is 127.9 secs Computing kpt #: 110 total cpu time spent up to now is 128.9 secs Computing kpt #: 111 total cpu time spent up to now is 129.8 secs Computing kpt #: 112 total cpu time spent up to now is 130.7 secs Computing kpt #: 113 total cpu time spent up to now is 131.7 secs Computing kpt #: 114 total cpu time spent up to now is 132.7 secs Computing kpt #: 115 total cpu time spent up to now is 133.6 secs Computing kpt #: 116 total cpu time spent up to now is 134.5 secs Computing kpt #: 117 total cpu time spent up to now is 135.5 secs Computing kpt #: 118 total cpu time spent up to now is 136.4 secs Computing kpt #: 119 total cpu time spent up to now is 137.3 secs Computing kpt #: 120 total cpu time spent up to now is 138.3 secs Computing kpt #: 121 total cpu time spent up to now is 139.2 secs Computing kpt #: 122 total cpu time spent up to now is 140.1 secs Computing kpt #: 123 total cpu time spent up to now is 141.1 secs Computing kpt #: 124 total cpu time spent up to now is 142.0 secs Computing kpt #: 125 total cpu time spent up to now is 142.9 secs Computing kpt #: 126 total cpu time spent up to now is 143.9 secs Computing kpt #: 127 total cpu time spent up to now is 144.8 secs Computing kpt #: 128 total cpu time spent up to now is 145.8 secs Computing kpt #: 129 total cpu time spent up to now is 146.8 secs Computing kpt #: 130 total cpu time spent up to now is 147.8 secs Computing kpt #: 131 total cpu time spent up to now is 148.8 secs Computing kpt #: 132 total cpu time spent up to now is 149.8 secs Computing kpt #: 133 total cpu time spent up to now is 150.8 secs Computing kpt #: 134 total cpu time spent up to now is 152.0 secs Computing kpt #: 135 total cpu time spent up to now is 153.0 secs Computing kpt #: 136 total cpu time spent up to now is 154.0 secs Computing kpt #: 137 total cpu time spent up to now is 155.0 secs Computing kpt #: 138 total cpu time spent up to now is 156.0 secs Computing kpt #: 139 total cpu time spent up to now is 157.2 secs Computing kpt #: 140 total cpu time spent up to now is 158.1 secs Computing kpt #: 141 total cpu time spent up to now is 159.2 secs Computing kpt #: 142 total cpu time spent up to now is 160.4 secs Computing kpt #: 143 total cpu time spent up to now is 161.5 secs Computing kpt #: 144 total cpu time spent up to now is 162.7 secs Computing kpt #: 145 total cpu time spent up to now is 163.9 secs Computing kpt #: 146 total cpu time spent up to now is 165.0 secs Computing kpt #: 147 total cpu time spent up to now is 166.2 secs Computing kpt #: 148 total cpu time spent up to now is 167.4 secs Computing kpt #: 149 total cpu time spent up to now is 168.6 secs Computing kpt #: 150 total cpu time spent up to now is 169.8 secs Computing kpt #: 151 total cpu time spent up to now is 170.9 secs Computing kpt #: 152 total cpu time spent up to now is 172.1 secs Computing kpt #: 153 total cpu time spent up to now is 173.3 secs Computing kpt #: 154 total cpu time spent up to now is 174.6 secs Computing kpt #: 155 total cpu time spent up to now is 176.0 secs Computing kpt #: 156 total cpu time spent up to now is 177.2 secs Computing kpt #: 157 total cpu time spent up to now is 178.4 secs Computing kpt #: 158 total cpu time spent up to now is 179.7 secs Computing kpt #: 159 total cpu time spent up to now is 180.8 secs Computing kpt #: 160 total cpu time spent up to now is 182.0 secs Computing kpt #: 161 total cpu time spent up to now is 183.0 secs Computing kpt #: 162 total cpu time spent up to now is 184.0 secs Computing kpt #: 163 total cpu time spent up to now is 185.0 secs Computing kpt #: 164 total cpu time spent up to now is 186.0 secs Computing kpt #: 165 total cpu time spent up to now is 186.9 secs Computing kpt #: 166 total cpu time spent up to now is 187.8 secs Computing kpt #: 167 total cpu time spent up to now is 188.9 secs Computing kpt #: 168 total cpu time spent up to now is 189.8 secs Computing kpt #: 169 total cpu time spent up to now is 190.8 secs Computing kpt #: 170 total cpu time spent up to now is 191.7 secs Computing kpt #: 171 total cpu time spent up to now is 192.6 secs Computing kpt #: 172 total cpu time spent up to now is 193.5 secs Computing kpt #: 173 total cpu time spent up to now is 194.5 secs Computing kpt #: 174 total cpu time spent up to now is 195.4 secs Computing kpt #: 175 total cpu time spent up to now is 196.3 secs Computing kpt #: 176 total cpu time spent up to now is 197.3 secs Computing kpt #: 177 total cpu time spent up to now is 198.2 secs Computing kpt #: 178 total cpu time spent up to now is 199.2 secs Computing kpt #: 179 total cpu time spent up to now is 200.1 secs Computing kpt #: 180 total cpu time spent up to now is 201.1 secs Computing kpt #: 181 total cpu time spent up to now is 202.1 secs Computing kpt #: 182 total cpu time spent up to now is 203.0 secs Computing kpt #: 183 total cpu time spent up to now is 204.0 secs Computing kpt #: 184 total cpu time spent up to now is 205.0 secs Computing kpt #: 185 total cpu time spent up to now is 206.0 secs Computing kpt #: 186 total cpu time spent up to now is 207.0 secs Computing kpt #: 187 total cpu time spent up to now is 208.0 secs Computing kpt #: 188 total cpu time spent up to now is 209.0 secs Computing kpt #: 189 total cpu time spent up to now is 210.0 secs Computing kpt #: 190 total cpu time spent up to now is 211.0 secs Computing kpt #: 191 total cpu time spent up to now is 212.0 secs Computing kpt #: 192 total cpu time spent up to now is 213.0 secs Computing kpt #: 193 total cpu time spent up to now is 214.0 secs Computing kpt #: 194 total cpu time spent up to now is 215.0 secs Computing kpt #: 195 total cpu time spent up to now is 216.0 secs Computing kpt #: 196 total cpu time spent up to now is 217.0 secs Computing kpt #: 197 total cpu time spent up to now is 218.0 secs Computing kpt #: 198 total cpu time spent up to now is 219.0 secs Computing kpt #: 199 total cpu time spent up to now is 220.0 secs Computing kpt #: 200 total cpu time spent up to now is 221.0 secs Computing kpt #: 201 total cpu time spent up to now is 222.0 secs Computing kpt #: 202 total cpu time spent up to now is 223.0 secs Computing kpt #: 203 total cpu time spent up to now is 224.2 secs ethr = 3.33E-08, avg # of iterations = 21.6 total cpu time spent up to now is 224.2 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 25101 PWs) bands (ev): -93.5946 -93.5946 -59.3409 -59.3409 -57.6196 -57.6196 -57.6195 -57.6195 -13.7959 -13.7959 -13.3186 -13.3186 -4.3193 -4.3193 -3.5068 -3.5068 -3.5068 -3.5068 -3.3172 -3.3172 -3.2774 -3.2774 -3.2774 -3.2774 -3.1565 -3.1565 -3.1565 -3.1565 -3.1372 -3.1372 -3.1237 -3.1237 -3.1237 -3.1237 -2.4127 -2.4127 1.7707 1.7707 k = 0.0167-0.0096 0.0136 ( 25101 PWs) bands (ev): -93.5946 -93.5946 -59.3409 -59.3409 -57.6196 -57.6196 -57.6195 -57.6195 -13.7959 -13.7959 -13.3186 -13.3186 -4.3193 -4.3193 -3.5068 -3.5068 -3.5064 -3.5064 -3.3173 -3.3173 -3.2782 -3.2782 -3.2770 -3.2770 -3.1583 -3.1583 -3.1563 -3.1563 -3.1366 -3.1366 -3.1244 -3.1244 -3.1232 -3.1232 -2.4112 -2.4112 1.7695 1.7695 k = 0.0333-0.0192 0.0272 ( 25089 PWs) bands (ev): -93.5946 -93.5946 -59.3409 -59.3409 -57.6196 -57.6196 -57.6195 -57.6195 -13.7959 -13.7959 -13.3186 -13.3186 -4.3195 -4.3195 -3.5066 -3.5066 -3.5055 -3.5055 -3.3177 -3.3177 -3.2791 -3.2791 -3.2767 -3.2767 -3.1617 -3.1617 -3.1575 -3.1575 -3.1351 -3.1351 -3.1253 -3.1253 -3.1225 -3.1225 -2.4066 -2.4066 1.7642 1.7642 k = 0.0500-0.0289 0.0408 ( 25073 PWs) bands (ev): -93.5945 -93.5945 -59.3409 -59.3409 -57.6195 -57.6195 -57.6195 -57.6195 -13.7959 -13.7959 -13.3186 -13.3186 -4.3198 -4.3198 -3.5062 -3.5062 -3.5039 -3.5039 -3.3184 -3.3184 -3.2805 -3.2805 -3.2766 -3.2766 -3.1666 -3.1665 -3.1599 -3.1599 -3.1334 -3.1334 -3.1263 -3.1263 -3.1213 -3.1213 -2.3991 -2.3991 1.7507 1.7507 k = 0.0667-0.0385 0.0544 ( 25105 PWs) bands (ev): -93.5946 -93.5946 -59.3409 -59.3409 -57.6196 -57.6196 -57.6195 -57.6195 -13.7958 -13.7958 -13.3186 -13.3186 -4.3201 -4.3201 -3.5060 -3.5060 -3.5021 -3.5021 -3.3198 -3.3198 -3.2826 -3.2826 -3.2768 -3.2768 -3.1728 -3.1728 -3.1630 -3.1630 -3.1324 -3.1324 -3.1277 -3.1277 -3.1196 -3.1196 -2.3890 -2.3890 1.7275 1.7275 k = 0.0833-0.0481 0.0680 ( 25101 PWs) bands (ev): -93.5946 -93.5946 -59.3409 -59.3409 -57.6196 -57.6196 -57.6195 -57.6195 -13.7958 -13.7958 -13.3186 -13.3186 -4.3206 -4.3206 -3.5055 -3.5055 -3.4997 -3.4997 -3.3219 -3.3219 -3.2848 -3.2848 -3.2768 -3.2768 -3.1800 -3.1800 -3.1663 -3.1663 -3.1318 -3.1318 -3.1287 -3.1287 -3.1170 -3.1170 -2.3766 -2.3766 1.6974 1.6974 k = 0.1000-0.0577 0.0816 ( 25101 PWs) bands (ev): -93.5946 -93.5946 -59.3409 -59.3409 -57.6196 -57.6196 -57.6195 -57.6195 -13.7958 -13.7958 -13.3186 -13.3186 -4.3213 -4.3213 -3.5049 -3.5049 -3.4971 -3.4970 -3.3250 -3.3250 -3.2874 -3.2874 -3.2769 -3.2769 -3.1877 -3.1877 -3.1698 -3.1698 -3.1320 -3.1320 -3.1295 -3.1295 -3.1139 -3.1139 -2.3622 -2.3622 1.6637 1.6637 k = 0.1167-0.0674 0.0953 ( 25081 PWs) bands (ev): -93.5945 -93.5945 -59.3409 -59.3409 -57.6196 -57.6196 -57.6195 -57.6195 -13.7957 -13.7957 -13.3186 -13.3186 -4.3221 -4.3221 -3.5041 -3.5041 -3.4942 -3.4942 -3.3293 -3.3293 -3.2901 -3.2901 -3.2766 -3.2766 -3.1953 -3.1953 -3.1732 -3.1732 -3.1327 -3.1327 -3.1296 -3.1296 -3.1104 -3.1104 -2.3462 -2.3462 1.6284 1.6284 k = 0.1333-0.0770 0.1089 ( 25061 PWs) bands (ev): -93.5944 -93.5944 -59.3409 -59.3409 -57.6195 -57.6195 -57.6195 -57.6195 -13.7957 -13.7957 -13.3186 -13.3186 -4.3230 -4.3230 -3.5032 -3.5032 -3.4914 -3.4914 -3.3352 -3.3352 -3.2930 -3.2930 -3.2762 -3.2762 -3.2024 -3.2024 -3.1766 -3.1766 -3.1338 -3.1338 -3.1295 -3.1295 -3.1067 -3.1067 -2.3290 -2.3290 1.5930 1.5930 k = 0.1500-0.0866 0.1225 ( 25061 PWs) bands (ev): -93.5944 -93.5944 -59.3409 -59.3409 -57.6195 -57.6195 -57.6195 -57.6195 -13.7956 -13.7956 -13.3187 -13.3187 -4.3241 -4.3241 -3.5023 -3.5023 -3.4890 -3.4890 -3.3424 -3.3424 -3.2963 -3.2963 -3.2755 -3.2755 -3.2086 -3.2086 -3.1800 -3.1800 -3.1351 -3.1351 -3.1294 -3.1294 -3.1030 -3.1030 -2.3109 -2.3109 1.5582 1.5582 k = 0.1667-0.0962 0.1361 ( 25065 PWs) bands (ev): -93.5945 -93.5945 -59.3409 -59.3409 -57.6195 -57.6195 -57.6195 -57.6195 -13.7955 -13.7955 -13.3187 -13.3187 -4.3253 -4.3253 -3.5013 -3.5013 -3.4874 -3.4874 -3.3505 -3.3505 -3.2997 -3.2997 -3.2743 -3.2743 -3.2138 -3.2138 -3.1834 -3.1833 -3.1366 -3.1366 -3.1292 -3.1292 -3.0993 -3.0993 -2.2921 -2.2921 1.5246 1.5246 k = 0.1833-0.1058 0.1497 ( 25057 PWs) bands (ev): -93.5944 -93.5944 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7955 -13.7955 -13.3187 -13.3187 -4.3267 -4.3267 -3.5001 -3.5001 -3.4870 -3.4870 -3.3589 -3.3589 -3.3032 -3.3032 -3.2725 -3.2725 -3.2179 -3.2179 -3.1865 -3.1864 -3.1381 -3.1381 -3.1289 -3.1289 -3.0955 -3.0955 -2.2731 -2.2731 1.4926 1.4926 k = 0.2000-0.1155 0.1633 ( 25113 PWs) bands (ev): -93.5947 -93.5947 -59.3409 -59.3409 -57.6196 -57.6196 -57.6196 -57.6196 -13.7954 -13.7954 -13.3187 -13.3187 -4.3283 -4.3283 -3.4993 -3.4993 -3.4883 -3.4883 -3.3669 -3.3669 -3.3075 -3.3075 -3.2706 -3.2706 -3.2211 -3.2211 -3.1898 -3.1898 -3.1401 -3.1401 -3.1289 -3.1289 -3.0919 -3.0919 -2.2540 -2.2540 1.4625 1.4625 k = 0.2167-0.1251 0.1769 ( 25077 PWs) bands (ev): -93.5945 -93.5945 -59.3409 -59.3409 -57.6196 -57.6196 -57.6195 -57.6195 -13.7953 -13.7953 -13.3187 -13.3187 -4.3300 -4.3300 -3.4986 -3.4986 -3.4909 -3.4909 -3.3731 -3.3731 -3.3115 -3.3115 -3.2678 -3.2678 -3.2230 -3.2230 -3.1925 -3.1925 -3.1415 -3.1415 -3.1283 -3.1283 -3.0881 -3.0881 -2.2349 -2.2349 1.4345 1.4345 k = 0.2333-0.1347 0.1905 ( 25045 PWs) bands (ev): -93.5944 -93.5944 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7953 -13.7953 -13.3187 -13.3187 -4.3319 -4.3319 -3.5008 -3.5008 -3.4929 -3.4929 -3.3776 -3.3776 -3.3157 -3.3157 -3.2646 -3.2646 -3.2242 -3.2242 -3.1949 -3.1949 -3.1429 -3.1429 -3.1277 -3.1277 -3.0844 -3.0844 -2.2162 -2.2162 1.4086 1.4086 k = 0.2500-0.1443 0.2041 ( 24981 PWs) bands (ev): -93.5941 -93.5941 -59.3407 -59.3407 -57.6195 -57.6195 -57.6194 -57.6194 -13.7952 -13.7952 -13.3187 -13.3187 -4.3339 -4.3339 -3.5078 -3.5078 -3.4921 -3.4921 -3.3797 -3.3797 -3.3201 -3.3201 -3.2611 -3.2611 -3.2244 -3.2244 -3.1971 -3.1971 -3.1441 -3.1441 -3.1267 -3.1267 -3.0806 -3.0806 -2.1980 -2.1980 1.3850 1.3850 k = 0.2667-0.1540 0.2177 ( 25053 PWs) bands (ev): -93.5944 -93.5944 -59.3409 -59.3409 -57.6195 -57.6195 -57.6195 -57.6195 -13.7951 -13.7951 -13.3187 -13.3187 -4.3360 -4.3360 -3.5176 -3.5176 -3.4908 -3.4908 -3.3811 -3.3811 -3.3253 -3.3253 -3.2581 -3.2581 -3.2245 -3.2245 -3.1997 -3.1997 -3.1462 -3.1462 -3.1265 -3.1265 -3.0774 -3.0774 -2.1805 -2.1805 1.3636 1.3636 k = 0.2833-0.1636 0.2313 ( 25069 PWs) bands (ev): -93.5945 -93.5945 -59.3409 -59.3409 -57.6195 -57.6195 -57.6195 -57.6195 -13.7951 -13.7951 -13.3187 -13.3187 -4.3383 -4.3383 -3.5287 -3.5287 -3.4890 -3.4890 -3.3808 -3.3808 -3.3305 -3.3305 -3.2550 -3.2550 -3.2236 -3.2236 -3.2019 -3.2019 -3.1479 -3.1479 -3.1258 -3.1258 -3.0742 -3.0742 -2.1638 -2.1638 1.3444 1.3444 k = 0.3000-0.1732 0.2449 ( 25061 PWs) bands (ev): -93.5945 -93.5945 -59.3409 -59.3409 -57.6195 -57.6195 -57.6195 -57.6195 -13.7950 -13.7950 -13.3187 -13.3187 -4.3405 -4.3405 -3.5403 -3.5403 -3.4869 -3.4869 -3.3796 -3.3796 -3.3357 -3.3357 -3.2520 -3.2520 -3.2218 -3.2218 -3.2036 -3.2036 -3.1494 -3.1494 -3.1249 -3.1249 -3.0711 -3.0711 -2.1479 -2.1479 1.3273 1.3273 k = 0.3167-0.1828 0.2586 ( 25069 PWs) bands (ev): -93.5945 -93.5945 -59.3409 -59.3409 -57.6196 -57.6196 -57.6195 -57.6195 -13.7950 -13.7950 -13.3188 -13.3188 -4.3428 -4.3428 -3.5520 -3.5520 -3.4847 -3.4847 -3.3780 -3.3780 -3.3410 -3.3410 -3.2495 -3.2495 -3.2195 -3.2195 -3.2051 -3.2051 -3.1510 -3.1510 -3.1240 -3.1240 -3.0681 -3.0681 -2.1330 -2.1330 1.3124 1.3124 k = 0.3333-0.1925 0.2722 ( 25069 PWs) bands (ev): -93.5945 -93.5945 -59.3409 -59.3409 -57.6196 -57.6196 -57.6195 -57.6195 -13.7949 -13.7949 -13.3188 -13.3188 -4.3451 -4.3451 -3.5635 -3.5635 -3.4824 -3.4824 -3.3762 -3.3762 -3.3462 -3.3462 -3.2474 -3.2474 -3.2171 -3.2171 -3.2058 -3.2058 -3.1526 -3.1526 -3.1230 -3.1230 -3.0653 -3.0653 -2.1191 -2.1191 1.2994 1.2994 k = 0.3500-0.2021 0.2858 ( 25025 PWs) bands (ev): -93.5943 -93.5943 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7948 -13.7948 -13.3187 -13.3187 -4.3474 -4.3474 -3.5743 -3.5743 -3.4800 -3.4800 -3.3741 -3.3741 -3.3510 -3.3510 -3.2455 -3.2455 -3.2152 -3.2152 -3.2049 -3.2049 -3.1538 -3.1538 -3.1217 -3.1217 -3.0625 -3.0625 -2.1063 -2.1063 1.2882 1.2882 k = 0.3667-0.2117 0.2994 ( 25037 PWs) bands (ev): -93.5944 -93.5944 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7948 -13.7948 -13.3187 -13.3187 -4.3495 -4.3495 -3.5845 -3.5845 -3.4776 -3.4776 -3.3725 -3.3725 -3.3561 -3.3561 -3.2444 -3.2444 -3.2146 -3.2146 -3.2025 -3.2025 -3.1553 -3.1553 -3.1206 -3.1206 -3.0603 -3.0603 -2.0948 -2.0948 1.2788 1.2788 k = 0.3833-0.2213 0.3130 ( 25025 PWs) bands (ev): -93.5943 -93.5943 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7948 -13.7948 -13.3187 -13.3187 -4.3516 -4.3516 -3.5936 -3.5936 -3.4752 -3.4752 -3.3709 -3.3709 -3.3606 -3.3606 -3.2433 -3.2433 -3.2148 -3.2148 -3.1990 -3.1990 -3.1568 -3.1568 -3.1194 -3.1194 -3.0581 -3.0581 -2.0845 -2.0845 1.2710 1.2710 k = 0.4000-0.2309 0.3266 ( 24997 PWs) bands (ev): -93.5942 -93.5942 -59.3408 -59.3408 -57.6195 -57.6195 -57.6194 -57.6194 -13.7947 -13.7947 -13.3187 -13.3187 -4.3534 -4.3534 -3.6018 -3.6018 -3.4729 -3.4729 -3.3697 -3.3697 -3.3645 -3.3645 -3.2423 -3.2423 -3.2153 -3.2153 -3.1949 -3.1949 -3.1582 -3.1582 -3.1181 -3.1181 -3.0561 -3.0561 -2.0755 -2.0755 1.2646 1.2646 k = 0.4167-0.2406 0.3402 ( 25044 PWs) bands (ev): -93.5944 -93.5944 -59.3409 -59.3409 -57.6195 -57.6195 -57.6195 -57.6195 -13.7947 -13.7947 -13.3187 -13.3187 -4.3551 -4.3551 -3.6088 -3.6088 -3.4708 -3.4708 -3.3709 -3.3708 -3.3668 -3.3668 -3.2421 -3.2421 -3.2161 -3.2161 -3.1912 -3.1912 -3.1601 -3.1601 -3.1171 -3.1171 -3.0547 -3.0547 -2.0679 -2.0679 1.2594 1.2594 k = 0.4333-0.2502 0.3538 ( 25032 PWs) bands (ev): -93.5944 -93.5944 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7947 -13.7947 -13.3187 -13.3187 -4.3565 -4.3565 -3.6146 -3.6146 -3.4688 -3.4688 -3.3736 -3.3736 -3.3665 -3.3665 -3.2415 -3.2415 -3.2167 -3.2167 -3.1874 -3.1874 -3.1616 -3.1616 -3.1160 -3.1160 -3.0533 -3.0533 -2.0615 -2.0615 1.2555 1.2555 k = 0.4500-0.2598 0.3674 ( 25048 PWs) bands (ev): -93.5944 -93.5944 -59.3409 -59.3409 -57.6195 -57.6195 -57.6195 -57.6195 -13.7946 -13.7946 -13.3187 -13.3187 -4.3576 -4.3576 -3.6192 -3.6192 -3.4671 -3.4671 -3.3765 -3.3765 -3.3659 -3.3659 -3.2413 -3.2413 -3.2173 -3.2173 -3.1841 -3.1841 -3.1633 -3.1633 -3.1151 -3.1151 -3.0523 -3.0523 -2.0566 -2.0566 1.2525 1.2525 k = 0.4667-0.2694 0.3810 ( 25040 PWs) bands (ev): -93.5944 -93.5944 -59.3409 -59.3409 -57.6195 -57.6195 -57.6195 -57.6195 -13.7946 -13.7946 -13.3187 -13.3187 -4.3584 -4.3584 -3.6224 -3.6224 -3.4659 -3.4659 -3.3786 -3.3786 -3.3654 -3.3654 -3.2410 -3.2410 -3.2175 -3.2175 -3.1813 -3.1813 -3.1647 -3.1647 -3.1144 -3.1144 -3.0516 -3.0516 -2.0531 -2.0531 1.2505 1.2505 k = 0.4833-0.2791 0.3946 ( 25024 PWs) bands (ev): -93.5943 -93.5943 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7946 -13.7946 -13.3187 -13.3187 -4.3589 -4.3589 -3.6244 -3.6244 -3.4651 -3.4651 -3.3797 -3.3797 -3.3651 -3.3651 -3.2408 -3.2408 -3.2176 -3.2176 -3.1793 -3.1793 -3.1658 -3.1658 -3.1140 -3.1140 -3.0511 -3.0511 -2.0509 -2.0509 1.2493 1.2493 k = 0.5000-0.2887 0.4082 ( 25092 PWs) bands (ev): -93.5946 -93.5946 -59.3409 -59.3409 -57.6196 -57.6196 -57.6196 -57.6196 -13.7946 -13.7946 -13.3187 -13.3187 -4.3591 -4.3591 -3.6251 -3.6251 -3.4648 -3.4648 -3.3807 -3.3807 -3.3655 -3.3655 -3.2412 -3.2412 -3.2179 -3.2179 -3.1791 -3.1791 -3.1666 -3.1666 -3.1139 -3.1139 -3.0511 -3.0511 -2.0503 -2.0503 1.2489 1.2489 k = 0.5000-0.2887 0.4082 ( 25092 PWs) bands (ev): -93.5946 -93.5946 -59.3409 -59.3409 -57.6196 -57.6196 -57.6196 -57.6196 -13.7946 -13.7946 -13.3187 -13.3187 -4.3591 -4.3591 -3.6251 -3.6251 -3.4648 -3.4648 -3.3807 -3.3807 -3.3655 -3.3655 -3.2412 -3.2412 -3.2179 -3.2179 -3.1791 -3.1791 -3.1666 -3.1666 -3.1139 -3.1139 -3.0511 -3.0511 -2.0503 -2.0503 1.2489 1.2489 k = 0.5000-0.2694 0.4219 ( 25036 PWs) bands (ev): -93.5944 -93.5944 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7946 -13.7946 -13.3187 -13.3187 -4.3607 -4.3573 -3.6294 -3.6203 -3.4655 -3.4641 -3.3806 -3.3800 -3.3662 -3.3635 -3.2415 -3.2402 -3.2195 -3.2163 -3.1785 -3.1785 -3.1682 -3.1645 -3.1159 -3.1121 -3.0514 -3.0513 -2.0528 -2.0475 1.2508 1.2510 k = 0.5000-0.2502 0.4355 ( 25028 PWs) bands (ev): -93.5943 -93.5943 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7946 -13.7946 -13.3187 -13.3187 -4.3622 -4.3555 -3.6333 -3.6150 -3.4661 -3.4632 -3.3807 -3.3796 -3.3672 -3.3619 -3.2422 -3.2396 -3.2213 -3.2151 -3.1787 -3.1785 -3.1695 -3.1625 -3.1180 -3.1108 -3.0526 -3.0524 -2.0552 -2.0447 1.2565 1.2571 k = 0.5000-0.2309 0.4491 ( 25032 PWs) bands (ev): -93.5944 -93.5944 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7946 -13.7946 -13.3187 -13.3187 -4.3636 -4.3536 -3.6368 -3.6092 -3.4669 -3.4621 -3.3808 -3.3792 -3.3681 -3.3602 -3.2433 -3.2392 -3.2231 -3.2143 -3.1789 -3.1785 -3.1707 -3.1606 -3.1203 -3.1100 -3.0546 -3.0540 -2.0575 -2.0418 1.2662 1.2671 k = 0.5000-0.2117 0.4627 ( 25044 PWs) bands (ev): -93.5944 -93.5944 -59.3409 -59.3409 -57.6195 -57.6195 -57.6195 -57.6195 -13.7946 -13.7946 -13.3187 -13.3187 -4.3649 -4.3517 -3.6400 -3.6030 -3.4680 -3.4609 -3.3809 -3.3790 -3.3688 -3.3584 -3.2445 -3.2388 -3.2250 -3.2140 -3.1796 -3.1784 -3.1714 -3.1591 -3.1224 -3.1099 -3.0573 -3.0561 -2.0595 -2.0390 1.2797 1.2809 k = 0.5000-0.1925 0.4763 ( 25040 PWs) bands (ev): -93.5944 -93.5944 -59.3409 -59.3409 -57.6195 -57.6195 -57.6195 -57.6195 -13.7946 -13.7946 -13.3187 -13.3187 -4.3660 -4.3497 -3.6429 -3.5962 -3.4693 -3.4594 -3.3807 -3.3786 -3.3691 -3.3563 -3.2460 -3.2384 -3.2264 -3.2140 -3.1803 -3.1782 -3.1716 -3.1578 -3.1244 -3.1106 -3.0606 -3.0583 -2.0614 -2.0361 1.2968 1.2983 k = 0.5000-0.1732 0.4899 ( 25024 PWs) bands (ev): -93.5943 -93.5943 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7946 -13.7946 -13.3188 -13.3188 -4.3670 -4.3478 -3.6455 -3.5889 -3.4710 -3.4577 -3.3803 -3.3782 -3.3690 -3.3539 -3.2478 -3.2381 -3.2273 -3.2143 -3.1812 -3.1778 -3.1713 -3.1569 -3.1258 -3.1121 -3.0643 -3.0604 -2.0631 -2.0333 1.3174 1.3193 k = 0.5000-0.1540 0.5035 ( 25018 PWs) bands (ev): -93.5943 -93.5943 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7946 -13.7946 -13.3188 -13.3188 -4.3679 -4.3460 -3.6478 -3.5813 -3.4733 -3.4558 -3.3797 -3.3779 -3.3687 -3.3517 -3.2502 -3.2380 -3.2275 -3.2152 -3.1823 -3.1773 -3.1707 -3.1567 -3.1268 -3.1146 -3.0683 -3.0623 -2.0645 -2.0307 1.3414 1.3437 k = 0.5000-0.1347 0.5171 ( 25004 PWs) bands (ev): -93.5942 -93.5942 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7946 -13.7946 -13.3188 -13.3188 -4.3686 -4.3442 -3.6498 -3.5733 -3.4760 -3.4539 -3.3791 -3.3775 -3.3681 -3.3494 -3.2528 -3.2380 -3.2272 -3.2163 -3.1834 -3.1767 -3.1697 -3.1569 -3.1271 -3.1180 -3.0725 -3.0638 -2.0658 -2.0282 1.3685 1.3712 k = 0.5000-0.1155 0.5307 ( 25008 PWs) bands (ev): -93.5942 -93.5942 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7946 -13.7946 -13.3188 -13.3188 -4.3693 -4.3426 -3.6517 -3.5650 -3.4795 -3.4521 -3.3786 -3.3774 -3.3671 -3.3472 -3.2556 -3.2383 -3.2264 -3.2178 -3.1847 -3.1762 -3.1687 -3.1579 -3.1267 -3.1223 -3.0768 -3.0649 -2.0668 -2.0259 1.3984 1.4016 k = 0.5000-0.0962 0.5443 ( 24998 PWs) bands (ev): -93.5942 -93.5942 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7946 -13.7946 -13.3188 -13.3188 -4.3698 -4.3412 -3.6532 -3.5565 -3.4836 -3.4503 -3.3781 -3.3771 -3.3657 -3.3451 -3.2584 -3.2389 -3.2251 -3.2193 -3.1858 -3.1754 -3.1673 -3.1591 -3.1270 -3.1259 -3.0808 -3.0656 -2.0677 -2.0239 1.4308 1.4347 k = 0.5000-0.0770 0.5579 ( 25008 PWs) bands (ev): -93.5942 -93.5942 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7946 -13.7946 -13.3188 -13.3188 -4.3702 -4.3400 -3.6546 -3.5479 -3.4883 -3.4487 -3.3778 -3.3769 -3.3642 -3.3435 -3.2610 -3.2399 -3.2236 -3.2208 -3.1872 -3.1748 -3.1658 -3.1606 -3.1320 -3.1248 -3.0846 -3.0661 -2.0684 -2.0222 1.4653 1.4701 k = 0.5000-0.0577 0.5715 ( 24994 PWs) bands (ev): -93.5942 -93.5942 -59.3408 -59.3408 -57.6195 -57.6195 -57.6194 -57.6194 -13.7946 -13.7946 -13.3188 -13.3188 -4.3705 -4.3390 -3.6556 -3.5394 -3.4938 -3.4475 -3.3775 -3.3768 -3.3624 -3.3418 -3.2631 -3.2409 -3.2221 -3.2220 -3.1881 -3.1740 -3.1639 -3.1618 -3.1368 -3.1235 -3.0878 -3.0663 -2.0690 -2.0208 1.5013 1.5077 k = 0.5000-0.0385 0.5852 ( 25020 PWs) bands (ev): -93.5943 -93.5943 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7946 -13.7946 -13.3188 -13.3188 -4.3707 -4.3383 -3.6564 -3.5312 -3.4999 -3.4466 -3.3775 -3.3768 -3.3612 -3.3409 -3.2649 -3.2421 -3.2230 -3.2208 -3.1892 -3.1735 -3.1631 -3.1622 -3.1413 -3.1224 -3.0905 -3.0665 -2.0694 -2.0198 1.5378 1.5469 k = 0.5000-0.0192 0.5988 ( 25048 PWs) bands (ev): -93.5944 -93.5944 -59.3409 -59.3409 -57.6195 -57.6195 -57.6195 -57.6195 -13.7946 -13.7946 -13.3188 -13.3188 -4.3708 -4.3378 -3.6568 -3.5234 -3.5063 -3.4460 -3.3777 -3.3770 -3.3604 -3.3404 -3.2661 -3.2429 -3.2237 -3.2200 -3.1900 -3.1733 -3.1641 -3.1606 -3.1447 -3.1216 -3.0923 -3.0667 -2.0696 -2.0193 1.5716 1.5870 k = 0.5000 0.0000 0.6124 ( 25060 PWs) bands (ev): -93.5945 -93.5945 -59.3409 -59.3409 -57.6196 -57.6196 -57.6195 -57.6195 -13.7946 -13.7946 -13.3188 -13.3188 -4.3708 -4.3377 -3.6570 -3.5185 -3.5107 -3.4459 -3.3777 -3.3770 -3.3601 -3.3403 -3.2665 -3.2433 -3.2240 -3.2197 -3.1903 -3.1732 -3.1645 -3.1599 -3.1461 -3.1213 -3.0929 -3.0667 -2.0697 -2.0191 1.5892 1.6181 k = 0.5000 0.0000 0.6124 ( 25060 PWs) bands (ev): -93.5945 -93.5945 -59.3409 -59.3409 -57.6196 -57.6196 -57.6195 -57.6195 -13.7946 -13.7946 -13.3188 -13.3188 -4.3708 -4.3377 -3.6570 -3.5185 -3.5107 -3.4459 -3.3777 -3.3770 -3.3601 -3.3403 -3.2665 -3.2433 -3.2240 -3.2197 -3.1903 -3.1732 -3.1645 -3.1599 -3.1461 -3.1213 -3.0929 -3.0667 -2.0697 -2.0191 1.5892 1.6181 k = 0.4886 0.0197 0.6124 ( 25042 PWs) bands (ev): -93.5944 -93.5944 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7946 -13.7946 -13.3188 -13.3188 -4.3708 -4.3377 -3.6566 -3.5212 -3.5080 -3.4460 -3.3776 -3.3769 -3.3602 -3.3402 -3.2664 -3.2430 -3.2239 -3.2199 -3.1901 -3.1731 -3.1645 -3.1602 -3.1452 -3.1214 -3.0927 -3.0668 -2.0698 -2.0193 1.5805 1.5999 k = 0.4773 0.0394 0.6124 ( 25022 PWs) bands (ev): -93.5943 -93.5943 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7946 -13.7946 -13.3188 -13.3188 -4.3705 -4.3378 -3.6557 -3.5258 -3.5033 -3.4464 -3.3774 -3.3768 -3.3606 -3.3400 -3.2661 -3.2424 -3.2239 -3.2203 -3.1900 -3.1731 -3.1648 -3.1611 -3.1430 -3.1215 -3.0922 -3.0673 -2.0700 -2.0198 1.5620 1.5746 k = 0.4659 0.0590 0.6124 ( 25026 PWs) bands (ev): -93.5943 -93.5943 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7946 -13.7946 -13.3188 -13.3188 -4.3702 -4.3380 -3.6542 -3.5309 -3.4981 -3.4470 -3.3773 -3.3768 -3.3614 -3.3401 -3.2657 -3.2414 -3.2246 -3.2209 -3.1899 -3.1732 -3.1653 -3.1626 -3.1402 -3.1217 -3.0917 -3.0681 -2.0703 -2.0207 1.5411 1.5504 k = 0.4545 0.0787 0.6124 ( 25027 PWs) bands (ev): -93.5943 -93.5943 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7946 -13.7946 -13.3188 -13.3188 -4.3698 -4.3382 -3.6522 -3.5359 -3.4930 -3.4480 -3.3773 -3.3767 -3.3626 -3.3401 -3.2651 -3.2402 -3.2262 -3.2212 -3.1897 -3.1734 -3.1657 -3.1641 -3.1371 -3.1215 -3.0911 -3.0693 -2.0706 -2.0218 1.5208 1.5283 k = 0.4432 0.0984 0.6124 ( 25038 PWs) bands (ev): -93.5944 -93.5944 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7946 -13.7946 -13.3188 -13.3188 -4.3693 -4.3385 -3.6500 -3.5407 -3.4879 -3.4492 -3.3774 -3.3766 -3.3638 -3.3404 -3.2642 -3.2388 -3.2285 -3.2213 -3.1897 -3.1736 -3.1663 -3.1655 -3.1346 -3.1207 -3.0905 -3.0708 -2.0709 -2.0229 1.5022 1.5086 k = 0.4318 0.1181 0.6124 ( 25032 PWs) bands (ev): -93.5943 -93.5943 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7946 -13.7946 -13.3188 -13.3188 -4.3688 -4.3388 -3.6475 -3.5453 -3.4830 -3.4507 -3.3774 -3.3765 -3.3648 -3.3407 -3.2628 -3.2372 -3.2314 -3.2211 -3.1895 -3.1737 -3.1669 -3.1663 -3.1328 -3.1191 -3.0898 -3.0725 -2.0712 -2.0241 1.4859 1.4916 k = 0.4205 0.1378 0.6124 ( 25032 PWs) bands (ev): -93.5943 -93.5943 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7946 -13.7946 -13.3188 -13.3188 -4.3683 -4.3391 -3.6451 -3.5494 -3.4783 -3.4524 -3.3774 -3.3764 -3.3657 -3.3411 -3.2610 -3.2359 -3.2345 -3.2210 -3.1893 -3.1737 -3.1678 -3.1668 -3.1318 -3.1166 -3.0893 -3.0745 -2.0714 -2.0251 1.4722 1.4774 k = 0.4091 0.1575 0.6124 ( 25033 PWs) bands (ev): -93.5943 -93.5943 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7946 -13.7946 -13.3188 -13.3188 -4.3679 -4.3394 -3.6428 -3.5529 -3.4740 -3.4543 -3.3776 -3.3765 -3.3662 -3.3416 -3.2588 -3.2380 -3.2345 -3.2210 -3.1893 -3.1736 -3.1684 -3.1672 -3.1314 -3.1139 -3.0889 -3.0764 -2.0716 -2.0261 1.4614 1.4663 k = 0.3977 0.1771 0.6124 ( 25039 PWs) bands (ev): -93.5944 -93.5944 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7946 -13.7946 -13.3188 -13.3188 -4.3676 -4.3396 -3.6410 -3.5556 -3.4701 -3.4566 -3.3776 -3.3767 -3.3666 -3.3422 -3.2563 -3.2414 -3.2335 -3.2209 -3.1892 -3.1738 -3.1690 -3.1674 -3.1313 -3.1113 -3.0886 -3.0783 -2.0717 -2.0268 1.4535 1.4582 k = 0.3864 0.1968 0.6124 ( 25027 PWs) bands (ev): -93.5943 -93.5943 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7946 -13.7946 -13.3188 -13.3188 -4.3674 -4.3398 -3.6398 -3.5573 -3.4667 -3.4589 -3.3776 -3.3767 -3.3666 -3.3424 -3.2537 -3.2445 -3.2328 -3.2209 -3.1891 -3.1737 -3.1692 -3.1674 -3.1312 -3.1094 -3.0883 -3.0795 -2.0718 -2.0272 1.4487 1.4534 k = 0.3750 0.2165 0.6124 ( 25014 PWs) bands (ev): -93.5943 -93.5943 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7946 -13.7946 -13.3188 -13.3188 -4.3673 -4.3398 -3.6394 -3.5579 -3.4649 -3.4603 -3.3775 -3.3766 -3.3666 -3.3425 -3.2522 -3.2461 -3.2326 -3.2208 -3.1889 -3.1737 -3.1692 -3.1673 -3.1312 -3.1087 -3.0882 -3.0800 -2.0718 -2.0273 1.4471 1.4518 k = 0.3750 0.2165 0.6124 ( 25014 PWs) bands (ev): -93.5943 -93.5943 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7946 -13.7946 -13.3188 -13.3188 -4.3673 -4.3398 -3.6394 -3.5579 -3.4649 -3.4603 -3.3775 -3.3766 -3.3666 -3.3425 -3.2522 -3.2461 -3.2326 -3.2208 -3.1889 -3.1737 -3.1692 -3.1673 -3.1312 -3.1087 -3.0882 -3.0800 -2.0718 -2.0273 1.4471 1.4518 k = 0.3633 0.2097 0.5932 ( 25028 PWs) bands (ev): -93.5943 -93.5943 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7946 -13.7946 -13.3188 -13.3188 -4.3667 -4.3383 -3.6363 -3.5505 -3.4644 -3.4604 -3.3765 -3.3764 -3.3658 -3.3398 -3.2538 -3.2497 -3.2313 -3.2238 -3.1909 -3.1736 -3.1712 -3.1685 -3.1302 -3.1096 -3.0935 -3.0835 -2.0741 -2.0277 1.4807 1.4861 k = 0.3516 0.2030 0.5741 ( 25022 PWs) bands (ev): -93.5943 -93.5943 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7946 -13.7946 -13.3188 -13.3188 -4.3660 -4.3369 -3.6324 -3.5432 -3.4639 -3.4606 -3.3760 -3.3753 -3.3648 -3.3370 -3.2554 -3.2536 -3.2297 -3.2273 -3.1927 -3.1775 -3.1709 -3.1676 -3.1289 -3.1107 -3.0984 -3.0867 -2.0767 -2.0288 1.5149 1.5215 k = 0.3398 0.1962 0.5550 ( 25044 PWs) bands (ev): -93.5944 -93.5944 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7946 -13.7946 -13.3188 -13.3188 -4.3649 -4.3357 -3.6275 -3.5359 -3.4636 -3.4607 -3.3758 -3.3743 -3.3639 -3.3343 -3.2577 -3.2571 -3.2314 -3.2281 -3.1949 -3.1824 -3.1698 -3.1669 -3.1278 -3.1124 -3.1027 -3.0897 -2.0797 -2.0310 1.5490 1.5572 k = 0.3281 0.1894 0.5358 ( 25030 PWs) bands (ev): -93.5943 -93.5943 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7946 -13.7946 -13.3188 -13.3188 -4.3637 -4.3345 -3.6218 -3.5289 -3.4633 -3.4608 -3.3753 -3.3730 -3.3626 -3.3314 -3.2620 -3.2587 -3.2356 -3.2261 -3.1969 -3.1870 -3.1682 -3.1657 -3.1266 -3.1145 -3.1059 -3.0922 -2.0833 -2.0341 1.5811 1.5919 k = 0.3164 0.1827 0.5167 ( 25030 PWs) bands (ev): -93.5943 -93.5943 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7946 -13.7946 -13.3189 -13.3189 -4.3622 -4.3334 -3.6152 -3.5222 -3.4633 -3.4607 -3.3749 -3.3719 -3.3611 -3.3286 -3.2665 -3.2604 -3.2401 -3.2238 -3.1991 -3.1912 -3.1668 -3.1647 -3.1255 -3.1172 -3.1084 -3.0945 -2.0874 -2.0383 1.6055 1.6221 k = 0.3047 0.1759 0.4976 ( 25032 PWs) bands (ev): -93.5943 -93.5943 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7947 -13.7947 -13.3189 -13.3189 -4.3605 -4.3324 -3.6077 -3.5160 -3.4634 -3.4604 -3.3743 -3.3710 -3.3598 -3.3260 -3.2711 -3.2621 -3.2445 -3.2215 -3.2013 -3.1951 -3.1653 -3.1637 -3.1246 -3.1201 -3.1100 -3.0963 -2.0923 -2.0437 1.6074 1.6334 k = 0.2930 0.1691 0.4784 ( 25048 PWs) bands (ev): -93.5944 -93.5944 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7947 -13.7947 -13.3189 -13.3189 -4.3587 -4.3315 -3.5994 -3.5103 -3.4638 -3.4600 -3.3737 -3.3706 -3.3584 -3.3236 -3.2757 -3.2638 -3.2485 -3.2190 -3.2035 -3.1985 -3.1639 -3.1625 -3.1240 -3.1229 -3.1115 -3.0981 -2.0980 -2.0503 1.5900 1.6174 k = 0.2812 0.1624 0.4593 ( 25032 PWs) bands (ev): -93.5943 -93.5943 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7947 -13.7947 -13.3189 -13.3189 -4.3567 -4.3307 -3.5904 -3.5053 -3.4643 -3.4593 -3.3726 -3.3705 -3.3568 -3.3213 -3.2802 -3.2653 -3.2517 -3.2164 -3.2053 -3.2013 -3.1620 -3.1610 -3.1254 -3.1234 -3.1126 -3.0994 -2.1045 -2.0582 1.5685 1.5942 k = 0.2695 0.1556 0.4401 ( 25038 PWs) bands (ev): -93.5944 -93.5944 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7948 -13.7948 -13.3189 -13.3189 -4.3545 -4.3300 -3.5806 -3.5011 -3.4651 -3.4585 -3.3712 -3.3710 -3.3553 -3.3193 -3.2845 -3.2668 -3.2540 -3.2139 -3.2071 -3.2038 -3.1604 -3.1596 -3.1275 -3.1231 -3.1138 -3.1004 -2.1120 -2.0675 1.5477 1.5713 k = 0.2578 0.1488 0.4210 ( 25054 PWs) bands (ev): -93.5944 -93.5944 -59.3409 -59.3409 -57.6195 -57.6195 -57.6195 -57.6195 -13.7948 -13.7948 -13.3189 -13.3189 -4.3522 -4.3293 -3.5704 -3.4978 -3.4661 -3.4577 -3.3723 -3.3695 -3.3537 -3.3176 -3.2884 -3.2682 -3.2554 -3.2123 -3.2079 -3.2059 -3.1588 -3.1583 -3.1292 -3.1229 -3.1149 -3.1013 -2.1205 -2.0781 1.5291 1.5504 k = 0.2461 0.1421 0.4019 ( 25058 PWs) bands (ev): -93.5944 -93.5944 -59.3409 -59.3409 -57.6195 -57.6195 -57.6195 -57.6195 -13.7948 -13.7948 -13.3189 -13.3189 -4.3499 -4.3287 -3.5597 -3.4952 -3.4674 -3.4570 -3.3740 -3.3673 -3.3518 -3.3160 -3.2918 -3.2694 -3.2556 -3.2127 -3.2075 -3.2063 -3.1571 -3.1568 -3.1305 -3.1229 -3.1159 -3.1020 -2.1300 -2.0900 1.5132 1.5323 k = 0.2344 0.1353 0.3827 ( 25062 PWs) bands (ev): -93.5945 -93.5945 -59.3409 -59.3409 -57.6195 -57.6195 -57.6195 -57.6195 -13.7949 -13.7949 -13.3188 -13.3188 -4.3475 -4.3280 -3.5489 -3.4934 -3.4687 -3.4567 -3.3761 -3.3647 -3.3496 -3.3146 -3.2946 -3.2703 -3.2549 -3.2138 -3.2085 -3.2036 -3.1553 -3.1551 -3.1315 -3.1230 -3.1169 -3.1026 -2.1406 -2.1032 1.5005 1.5172 k = 0.2227 0.1286 0.3636 ( 25050 PWs) bands (ev): -93.5944 -93.5944 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7949 -13.7949 -13.3188 -13.3188 -4.3450 -4.3275 -3.5382 -3.4921 -3.4701 -3.4569 -3.3782 -3.3618 -3.3468 -3.3132 -3.2967 -3.2710 -3.2532 -3.2150 -3.2090 -3.2006 -3.1534 -3.1532 -3.1321 -3.1230 -3.1177 -3.1031 -2.1522 -2.1177 1.4911 1.5055 k = 0.2109 0.1218 0.3445 ( 25068 PWs) bands (ev): -93.5945 -93.5945 -59.3409 -59.3409 -57.6195 -57.6195 -57.6195 -57.6195 -13.7950 -13.7950 -13.3188 -13.3188 -4.3426 -4.3269 -3.5280 -3.4915 -3.4717 -3.4578 -3.3803 -3.3588 -3.3435 -3.3118 -3.2982 -3.2717 -3.2510 -3.2161 -3.2090 -3.1976 -3.1516 -3.1514 -3.1326 -3.1233 -3.1187 -3.1037 -2.1650 -2.1334 1.4852 1.4973 k = 0.1992 0.1150 0.3253 ( 25068 PWs) bands (ev): -93.5945 -93.5945 -59.3409 -59.3409 -57.6195 -57.6195 -57.6195 -57.6195 -13.7951 -13.7951 -13.3188 -13.3188 -4.3402 -4.3264 -3.5187 -3.4913 -3.4733 -3.4594 -3.3812 -3.3556 -3.3392 -3.3105 -3.2991 -3.2721 -3.2484 -3.2167 -3.2083 -3.1944 -3.1497 -3.1494 -3.1328 -3.1235 -3.1196 -3.1043 -2.1787 -2.1502 1.4829 1.4927 k = 0.1875 0.1083 0.3062 ( 25050 PWs) bands (ev): -93.5944 -93.5944 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7951 -13.7951 -13.3188 -13.3188 -4.3378 -4.3258 -3.5108 -3.4914 -3.4747 -3.4616 -3.3807 -3.3523 -3.3342 -3.3091 -3.2993 -3.2722 -3.2454 -3.2169 -3.2068 -3.1911 -3.1475 -3.1473 -3.1328 -3.1236 -3.1203 -3.1048 -2.1935 -2.1681 1.4842 1.4919 k = 0.1758 0.1015 0.2870 ( 25065 PWs) bands (ev): -93.5945 -93.5945 -59.3409 -59.3409 -57.6195 -57.6195 -57.6195 -57.6195 -13.7952 -13.7952 -13.3188 -13.3188 -4.3356 -4.3253 -3.5049 -3.4919 -3.4763 -3.4645 -3.3786 -3.3490 -3.3287 -3.3078 -3.2992 -3.2724 -3.2423 -3.2168 -3.2050 -3.1880 -3.1456 -3.1453 -3.1327 -3.1240 -3.1212 -3.1056 -2.2091 -2.1868 1.4893 1.4949 k = 0.1641 0.0947 0.2679 ( 25071 PWs) bands (ev): -93.5945 -93.5945 -59.3409 -59.3409 -57.6195 -57.6195 -57.6195 -57.6195 -13.7953 -13.7953 -13.3188 -13.3188 -4.3334 -4.3248 -3.5010 -3.4927 -3.4779 -3.4679 -3.3742 -3.3455 -3.3228 -3.3064 -3.2986 -3.2724 -3.2391 -3.2160 -3.2024 -3.1847 -3.1437 -3.1434 -3.1326 -3.1243 -3.1220 -3.1064 -2.2256 -2.2063 1.4981 1.5018 k = 0.1523 0.0880 0.2488 ( 25039 PWs) bands (ev): -93.5943 -93.5943 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7953 -13.7953 -13.3187 -13.3187 -4.3314 -4.3242 -3.4989 -3.4935 -3.4796 -3.4715 -3.3679 -3.3419 -3.3166 -3.3048 -3.2975 -3.2722 -3.2354 -3.2144 -3.1991 -3.1813 -3.1414 -3.1411 -3.1321 -3.1244 -3.1226 -3.1073 -2.2427 -2.2263 1.5105 1.5124 k = 0.1406 0.0812 0.2296 ( 25067 PWs) bands (ev): -93.5945 -93.5945 -59.3409 -59.3409 -57.6195 -57.6195 -57.6195 -57.6195 -13.7954 -13.7954 -13.3187 -13.3187 -4.3295 -4.3237 -3.4983 -3.4947 -3.4818 -3.4755 -3.3603 -3.3385 -3.3108 -3.3032 -3.2963 -3.2724 -3.2316 -3.2124 -3.1957 -3.1781 -3.1396 -3.1394 -3.1320 -3.1248 -3.1234 -3.1085 -2.2604 -2.2467 1.5264 1.5268 k = 0.1289 0.0744 0.2105 ( 25061 PWs) bands (ev): -93.5944 -93.5944 -59.3409 -59.3409 -57.6195 -57.6195 -57.6195 -57.6195 -13.7955 -13.7955 -13.3187 -13.3187 -4.3277 -4.3232 -3.4985 -3.4959 -3.4844 -3.4795 -3.3521 -3.3351 -3.3052 -3.3012 -3.2947 -3.2725 -3.2271 -3.2093 -3.1917 -3.1748 -3.1376 -3.1375 -3.1316 -3.1251 -3.1240 -3.1096 -2.2783 -2.2672 1.5447 1.5457 k = 0.1172 0.0677 0.1914 ( 25075 PWs) bands (ev): -93.5945 -93.5945 -59.3409 -59.3409 -57.6195 -57.6195 -57.6195 -57.6195 -13.7955 -13.7955 -13.3187 -13.3187 -4.3261 -4.3226 -3.4994 -3.4973 -3.4872 -3.4836 -3.3440 -3.3319 -3.3000 -3.2989 -3.2930 -3.2726 -3.2219 -3.2054 -3.1878 -3.1716 -3.1359 -3.1358 -3.1314 -3.1255 -3.1246 -3.1110 -2.2963 -2.2875 1.5659 1.5681 k = 0.1055 0.0609 0.1722 ( 25077 PWs) bands (ev): -93.5945 -93.5945 -59.3409 -59.3409 -57.6195 -57.6195 -57.6195 -57.6195 -13.7956 -13.7956 -13.3187 -13.3187 -4.3247 -4.3221 -3.5005 -3.4986 -3.4902 -3.4874 -3.3368 -3.3289 -3.2960 -3.2955 -3.2911 -3.2729 -3.2158 -3.2006 -3.1838 -3.1684 -3.1342 -3.1341 -3.1312 -3.1258 -3.1251 -3.1125 -2.3142 -2.3074 1.5902 1.5934 k = 0.0938 0.0541 0.1531 ( 25063 PWs) bands (ev): -93.5944 -93.5944 -59.3409 -59.3409 -57.6195 -57.6195 -57.6195 -57.6195 -13.7957 -13.7957 -13.3186 -13.3186 -4.3235 -4.3216 -3.5016 -3.4999 -3.4932 -3.4910 -3.3309 -3.3262 -3.2927 -3.2915 -3.2890 -3.2731 -3.2088 -3.1950 -3.1797 -3.1652 -3.1328 -3.1323 -3.1309 -3.1261 -3.1254 -3.1140 -2.3315 -2.3265 1.6170 1.6209 k = 0.0820 0.0474 0.1340 ( 25067 PWs) bands (ev): -93.5945 -93.5945 -59.3409 -59.3409 -57.6195 -57.6195 -57.6195 -57.6195 -13.7957 -13.7957 -13.3186 -13.3186 -4.3224 -4.3212 -3.5027 -3.5012 -3.4961 -3.4944 -3.3265 -3.3239 -3.2892 -3.2882 -3.2870 -3.2734 -3.2011 -3.1889 -3.1758 -3.1624 -3.1318 -3.1310 -3.1304 -3.1264 -3.1256 -3.1156 -2.3481 -2.3446 1.6456 1.6501 k = 0.0703 0.0406 0.1148 ( 25081 PWs) bands (ev): -93.5945 -93.5945 -59.3409 -59.3409 -57.6195 -57.6195 -57.6195 -57.6195 -13.7958 -13.7958 -13.3186 -13.3186 -4.3215 -4.3207 -3.5039 -3.5024 -3.4988 -3.4975 -3.3233 -3.3220 -3.2860 -3.2856 -3.2850 -3.2738 -3.1928 -3.1826 -3.1721 -3.1598 -3.1319 -3.1303 -3.1295 -3.1265 -3.1258 -3.1173 -2.3635 -2.3612 1.6752 1.6799 k = 0.0586 0.0338 0.0957 ( 25069 PWs) bands (ev): -93.5945 -93.5945 -59.3409 -59.3409 -57.6195 -57.6195 -57.6195 -57.6195 -13.7958 -13.7958 -13.3186 -13.3186 -4.3208 -4.3203 -3.5048 -3.5035 -3.5011 -3.5001 -3.3210 -3.3204 -3.2834 -3.2830 -3.2830 -3.2741 -3.1842 -3.1763 -3.1686 -3.1576 -3.1322 -3.1304 -3.1284 -3.1259 -3.1256 -3.1188 -2.3774 -2.3761 1.7044 1.7089 k = 0.0469 0.0271 0.0765 ( 25099 PWs) bands (ev): -93.5946 -93.5946 -59.3409 -59.3409 -57.6196 -57.6196 -57.6195 -57.6195 -13.7958 -13.7958 -13.3186 -13.3186 -4.3202 -4.3200 -3.5057 -3.5046 -3.5032 -3.5025 -3.3195 -3.3192 -3.2819 -3.2813 -3.2808 -3.2748 -3.1761 -3.1704 -3.1655 -3.1561 -3.1331 -3.1317 -3.1274 -3.1254 -3.1253 -3.1202 -2.3895 -2.3888 1.7310 1.7348 k = 0.0352 0.0203 0.0574 ( 25091 PWs) bands (ev): -93.5946 -93.5946 -59.3409 -59.3409 -57.6196 -57.6196 -57.6195 -57.6195 -13.7959 -13.7959 -13.3186 -13.3186 -4.3198 -4.3197 -3.5062 -3.5054 -3.5048 -3.5042 -3.3184 -3.3183 -3.2804 -3.2798 -3.2790 -3.2754 -3.1687 -3.1650 -3.1626 -3.1552 -3.1341 -3.1332 -3.1263 -3.1249 -3.1245 -3.1212 -2.3994 -2.3991 1.7518 1.7543 k = 0.0234 0.0135 0.0383 ( 25087 PWs) bands (ev): -93.5946 -93.5946 -59.3409 -59.3409 -57.6196 -57.6196 -57.6195 -57.6195 -13.7959 -13.7959 -13.3186 -13.3186 -4.3195 -4.3195 -3.5066 -3.5060 -3.5059 -3.5056 -3.3176 -3.3176 -3.2792 -3.2785 -3.2778 -3.2760 -3.1625 -3.1605 -3.1601 -3.1549 -3.1353 -3.1350 -3.1253 -3.1245 -3.1239 -3.1221 -2.4067 -2.4066 1.7643 1.7652 k = 0.0117 0.0068 0.0191 ( 25101 PWs) bands (ev): -93.5946 -93.5946 -59.3409 -59.3409 -57.6196 -57.6196 -57.6195 -57.6195 -13.7959 -13.7959 -13.3186 -13.3186 -4.3193 -4.3193 -3.5068 -3.5066 -3.5065 -3.5064 -3.3173 -3.3173 -3.2783 -3.2779 -3.2775 -3.2767 -3.1582 -3.1581 -3.1574 -3.1554 -3.1367 -3.1366 -3.1245 -3.1241 -3.1237 -3.1230 -2.4112 -2.4112 1.7695 1.7696 k = 0.0000 0.0000 0.0000 ( 25101 PWs) bands (ev): -93.5946 -93.5946 -59.3409 -59.3409 -57.6196 -57.6196 -57.6195 -57.6195 -13.7959 -13.7959 -13.3186 -13.3186 -4.3193 -4.3193 -3.5068 -3.5068 -3.5068 -3.5068 -3.3172 -3.3172 -3.2774 -3.2774 -3.2774 -3.2774 -3.1565 -3.1565 -3.1565 -3.1565 -3.1372 -3.1372 -3.1237 -3.1237 -3.1237 -3.1237 -2.4127 -2.4127 1.7707 1.7707 k = 0.0000 0.0000 0.0000 ( 25101 PWs) bands (ev): -93.5946 -93.5946 -59.3409 -59.3409 -57.6196 -57.6196 -57.6195 -57.6195 -13.7959 -13.7959 -13.3186 -13.3186 -4.3193 -4.3193 -3.5068 -3.5068 -3.5068 -3.5068 -3.3172 -3.3172 -3.2774 -3.2774 -3.2774 -3.2774 -3.1565 -3.1565 -3.1565 -3.1565 -3.1372 -3.1372 -3.1237 -3.1237 -3.1237 -3.1237 -2.4127 -2.4127 1.7707 1.7707 k = 0.0192 0.0111 0.0079 ( 25101 PWs) bands (ev): -93.5946 -93.5946 -59.3409 -59.3409 -57.6196 -57.6196 -57.6195 -57.6195 -13.7959 -13.7959 -13.3186 -13.3186 -4.3193 -4.3193 -3.5068 -3.5066 -3.5066 -3.5064 -3.3173 -3.3173 -3.2783 -3.2777 -3.2777 -3.2766 -3.1580 -3.1579 -3.1579 -3.1552 -3.1366 -3.1366 -3.1245 -3.1239 -3.1239 -3.1230 -2.4112 -2.4112 1.7695 1.7695 k = 0.0385 0.0222 0.0157 ( 25086 PWs) bands (ev): -93.5945 -93.5945 -59.3409 -59.3409 -57.6196 -57.6196 -57.6195 -57.6195 -13.7959 -13.7959 -13.3186 -13.3186 -4.3195 -4.3195 -3.5066 -3.5058 -3.5058 -3.5058 -3.3176 -3.3176 -3.2792 -3.2783 -3.2783 -3.2759 -3.1618 -3.1618 -3.1599 -3.1544 -3.1352 -3.1352 -3.1252 -3.1242 -3.1242 -3.1222 -2.4066 -2.4066 1.7648 1.7648 k = 0.0577 0.0333 0.0236 ( 25074 PWs) bands (ev): -93.5945 -93.5945 -59.3409 -59.3409 -57.6195 -57.6195 -57.6195 -57.6195 -13.7959 -13.7959 -13.3186 -13.3186 -4.3197 -4.3197 -3.5060 -3.5048 -3.5048 -3.5048 -3.3183 -3.3183 -3.2801 -3.2794 -3.2794 -3.2752 -3.1674 -3.1674 -3.1620 -3.1540 -3.1336 -3.1336 -3.1257 -3.1250 -3.1250 -3.1214 -2.3991 -2.3991 1.7534 1.7534 k = 0.0769 0.0444 0.0314 ( 25074 PWs) bands (ev): -93.5945 -93.5945 -59.3409 -59.3409 -57.6195 -57.6195 -57.6195 -57.6195 -13.7958 -13.7958 -13.3186 -13.3186 -4.3201 -4.3201 -3.5052 -3.5037 -3.5033 -3.5033 -3.3192 -3.3192 -3.2813 -3.2813 -3.2812 -3.2746 -3.1741 -3.1741 -3.1645 -3.1541 -3.1323 -3.1323 -3.1263 -3.1261 -3.1261 -3.1209 -2.3889 -2.3889 1.7337 1.7337 k = 0.0962 0.0555 0.0393 ( 25083 PWs) bands (ev): -93.5945 -93.5945 -59.3409 -59.3409 -57.6195 -57.6195 -57.6195 -57.6195 -13.7958 -13.7958 -13.3186 -13.3186 -4.3206 -4.3206 -3.5042 -3.5023 -3.5015 -3.5015 -3.3204 -3.3204 -3.2838 -3.2838 -3.2823 -3.2742 -3.1815 -3.1815 -3.1673 -3.1547 -3.1314 -3.1314 -3.1274 -3.1274 -3.1268 -3.1205 -2.3764 -2.3764 1.7080 1.7080 k = 0.1154 0.0666 0.0471 ( 25107 PWs) bands (ev): -93.5946 -93.5946 -59.3409 -59.3409 -57.6196 -57.6196 -57.6195 -57.6195 -13.7958 -13.7958 -13.3186 -13.3186 -4.3211 -4.3211 -3.5030 -3.5007 -3.4993 -3.4993 -3.3220 -3.3220 -3.2871 -3.2871 -3.2838 -3.2741 -3.1893 -3.1893 -3.1703 -3.1559 -3.1312 -3.1312 -3.1287 -3.1287 -3.1273 -3.1203 -2.3618 -2.3618 1.6795 1.6795 k = 0.1346 0.0777 0.0550 ( 25083 PWs) bands (ev): -93.5945 -93.5945 -59.3409 -59.3409 -57.6196 -57.6196 -57.6195 -57.6195 -13.7957 -13.7957 -13.3186 -13.3186 -4.3217 -4.3217 -3.5014 -3.4988 -3.4967 -3.4967 -3.3240 -3.3240 -3.2905 -3.2905 -3.2849 -3.2738 -3.1969 -3.1969 -3.1733 -3.1573 -3.1322 -3.1322 -3.1288 -3.1288 -3.1274 -3.1199 -2.3456 -2.3456 1.6504 1.6504 k = 0.1538 0.0888 0.0628 ( 25080 PWs) bands (ev): -93.5945 -93.5945 -59.3409 -59.3409 -57.6196 -57.6196 -57.6195 -57.6195 -13.7957 -13.7957 -13.3186 -13.3186 -4.3225 -4.3225 -3.4996 -3.4967 -3.4940 -3.4940 -3.3265 -3.3265 -3.2946 -3.2946 -3.2861 -3.2735 -3.2041 -3.2041 -3.1766 -3.1591 -3.1346 -3.1346 -3.1284 -3.1284 -3.1274 -3.1197 -2.3281 -2.3281 1.6219 1.6219 k = 0.1731 0.0999 0.0707 ( 25083 PWs) bands (ev): -93.5945 -93.5945 -59.3409 -59.3409 -57.6196 -57.6196 -57.6195 -57.6195 -13.7956 -13.7956 -13.3187 -13.3187 -4.3233 -4.3233 -3.4977 -3.4944 -3.4911 -3.4911 -3.3296 -3.3296 -3.2990 -3.2990 -3.2875 -3.2735 -3.2108 -3.2108 -3.1799 -3.1614 -3.1372 -3.1372 -3.1282 -3.1281 -3.1275 -3.1196 -2.3096 -2.3096 1.5950 1.5950 k = 0.1923 0.1110 0.0785 ( 25089 PWs) bands (ev): -93.5946 -93.5946 -59.3409 -59.3409 -57.6196 -57.6196 -57.6195 -57.6195 -13.7955 -13.7955 -13.3187 -13.3187 -4.3241 -4.3241 -3.4955 -3.4920 -3.4881 -3.4881 -3.3335 -3.3335 -3.3034 -3.3034 -3.2889 -3.2736 -3.2169 -3.2169 -3.1835 -3.1639 -3.1402 -3.1402 -3.1278 -3.1278 -3.1275 -3.1197 -2.2905 -2.2905 1.5702 1.5702 k = 0.2115 0.1221 0.0864 ( 25101 PWs) bands (ev): -93.5946 -93.5946 -59.3409 -59.3409 -57.6196 -57.6196 -57.6195 -57.6195 -13.7955 -13.7955 -13.3187 -13.3187 -4.3250 -4.3250 -3.4933 -3.4895 -3.4850 -3.4850 -3.3382 -3.3382 -3.3075 -3.3075 -3.2903 -3.2740 -3.2224 -3.2224 -3.1871 -3.1668 -3.1433 -3.1433 -3.1276 -3.1276 -3.1276 -3.1200 -2.2712 -2.2712 1.5479 1.5479 k = 0.2308 0.1332 0.0942 ( 25092 PWs) bands (ev): -93.5946 -93.5946 -59.3409 -59.3409 -57.6196 -57.6196 -57.6195 -57.6195 -13.7954 -13.7954 -13.3187 -13.3187 -4.3260 -4.3260 -3.4907 -3.4867 -3.4820 -3.4820 -3.3437 -3.3437 -3.3109 -3.3109 -3.2916 -3.2742 -3.2271 -3.2271 -3.1904 -3.1697 -3.1469 -3.1469 -3.1274 -3.1273 -3.1273 -3.1200 -2.2519 -2.2519 1.5282 1.5282 k = 0.2500 0.1443 0.1021 ( 25062 PWs) bands (ev): -93.5944 -93.5944 -59.3409 -59.3409 -57.6195 -57.6195 -57.6195 -57.6195 -13.7953 -13.7953 -13.3188 -13.3188 -4.3270 -4.3270 -3.4879 -3.4837 -3.4792 -3.4792 -3.3494 -3.3494 -3.3137 -3.3137 -3.2928 -3.2746 -3.2311 -3.2311 -3.1937 -3.1728 -3.1503 -3.1503 -3.1271 -3.1269 -3.1269 -3.1201 -2.2329 -2.2329 1.5112 1.5112 k = 0.2692 0.1554 0.1099 ( 25050 PWs) bands (ev): -93.5944 -93.5944 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7953 -13.7953 -13.3188 -13.3188 -4.3280 -4.3280 -3.4852 -3.4808 -3.4768 -3.4768 -3.3552 -3.3552 -3.3160 -3.3160 -3.2940 -3.2752 -3.2348 -3.2348 -3.1969 -3.1759 -3.1539 -3.1539 -3.1269 -3.1266 -3.1266 -3.1204 -2.2144 -2.2144 1.4969 1.4969 k = 0.2885 0.1665 0.1178 ( 25044 PWs) bands (ev): -93.5944 -93.5944 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7952 -13.7952 -13.3188 -13.3188 -4.3290 -4.3290 -3.4824 -3.4779 -3.4748 -3.4748 -3.3605 -3.3605 -3.3180 -3.3180 -3.2952 -3.2761 -3.2383 -3.2383 -3.2001 -3.1793 -3.1575 -3.1575 -3.1269 -3.1264 -3.1264 -3.1207 -2.1967 -2.1967 1.4852 1.4852 k = 0.3077 0.1776 0.1256 ( 25038 PWs) bands (ev): -93.5943 -93.5943 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7951 -13.7951 -13.3188 -13.3188 -4.3300 -4.3300 -3.4796 -3.4751 -3.4735 -3.4735 -3.3650 -3.3650 -3.3196 -3.3196 -3.2963 -3.2772 -3.2414 -3.2414 -3.2029 -3.1826 -3.1612 -3.1612 -3.1267 -3.1262 -3.1262 -3.1211 -2.1799 -2.1799 1.4759 1.4759 k = 0.3269 0.1887 0.1335 ( 25041 PWs) bands (ev): -93.5944 -93.5944 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7951 -13.7951 -13.3188 -13.3188 -4.3310 -4.3310 -3.4769 -3.4729 -3.4729 -3.4725 -3.3685 -3.3685 -3.3209 -3.3209 -3.2973 -3.2786 -3.2443 -3.2443 -3.2054 -3.1860 -3.1647 -3.1647 -3.1267 -3.1263 -3.1263 -3.1215 -2.1643 -2.1643 1.4688 1.4689 k = 0.3462 0.1999 0.1413 ( 25044 PWs) bands (ev): -93.5944 -93.5944 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7950 -13.7950 -13.3189 -13.3189 -4.3319 -4.3319 -3.4742 -3.4730 -3.4730 -3.4699 -3.3711 -3.3711 -3.3220 -3.3220 -3.2981 -3.2801 -3.2471 -3.2471 -3.2076 -3.1893 -3.1683 -3.1683 -3.1265 -3.1261 -3.1261 -3.1219 -2.1499 -2.1499 1.4637 1.4637 k = 0.3654 0.2110 0.1492 ( 25032 PWs) bands (ev): -93.5943 -93.5943 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7950 -13.7950 -13.3189 -13.3189 -4.3327 -4.3327 -3.4737 -3.4737 -3.4714 -3.4674 -3.3726 -3.3726 -3.3228 -3.3228 -3.2985 -3.2816 -3.2497 -3.2497 -3.2094 -3.1925 -3.1716 -3.1716 -3.1263 -3.1258 -3.1258 -3.1222 -2.1370 -2.1370 1.4602 1.4602 k = 0.3846 0.2221 0.1570 ( 25027 PWs) bands (ev): -93.5943 -93.5943 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7949 -13.7949 -13.3189 -13.3189 -4.3335 -4.3335 -3.4749 -3.4749 -3.4690 -3.4652 -3.3732 -3.3732 -3.3234 -3.3234 -3.2988 -3.2834 -3.2520 -3.2520 -3.2106 -3.1954 -3.1748 -3.1748 -3.1261 -3.1257 -3.1257 -3.1226 -2.1255 -2.1255 1.4581 1.4581 k = 0.4038 0.2332 0.1649 ( 25042 PWs) bands (ev): -93.5944 -93.5944 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7949 -13.7949 -13.3189 -13.3189 -4.3342 -4.3342 -3.4763 -3.4763 -3.4668 -3.4635 -3.3733 -3.3733 -3.3239 -3.3239 -3.2989 -3.2854 -3.2543 -3.2543 -3.2116 -3.1984 -3.1775 -3.1775 -3.1261 -3.1257 -3.1257 -3.1231 -2.1157 -2.1157 1.4569 1.4569 k = 0.4231 0.2443 0.1727 ( 25051 PWs) bands (ev): -93.5944 -93.5944 -59.3409 -59.3409 -57.6195 -57.6195 -57.6195 -57.6195 -13.7948 -13.7948 -13.3189 -13.3189 -4.3348 -4.3348 -3.4778 -3.4778 -3.4648 -3.4620 -3.3729 -3.3729 -3.3242 -3.3242 -3.2987 -3.2874 -3.2563 -3.2563 -3.2122 -3.2013 -3.1799 -3.1799 -3.1259 -3.1256 -3.1256 -3.1235 -2.1076 -2.1076 1.4565 1.4565 k = 0.4423 0.2554 0.1806 ( 25039 PWs) bands (ev): -93.5944 -93.5944 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7948 -13.7948 -13.3189 -13.3189 -4.3352 -4.3352 -3.4791 -3.4791 -3.4630 -3.4608 -3.3722 -3.3722 -3.3243 -3.3243 -3.2982 -3.2894 -3.2579 -3.2579 -3.2121 -3.2037 -3.1817 -3.1817 -3.1256 -3.1255 -3.1255 -3.1238 -2.1012 -2.1012 1.4565 1.4565 k = 0.4615 0.2665 0.1884 ( 25030 PWs) bands (ev): -93.5943 -93.5943 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7948 -13.7948 -13.3189 -13.3189 -4.3356 -4.3356 -3.4801 -3.4801 -3.4616 -3.4601 -3.3716 -3.3716 -3.3244 -3.3244 -3.2973 -3.2913 -3.2591 -3.2591 -3.2115 -3.2058 -3.1830 -3.1830 -3.1254 -3.1254 -3.1253 -3.1241 -2.0966 -2.0966 1.4566 1.4566 k = 0.4808 0.2776 0.1963 ( 25033 PWs) bands (ev): -93.5943 -93.5943 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7948 -13.7948 -13.3189 -13.3189 -4.3358 -4.3358 -3.4808 -3.4808 -3.4606 -3.4598 -3.3712 -3.3712 -3.3245 -3.3245 -3.2961 -3.2931 -3.2599 -3.2599 -3.2106 -3.2078 -3.1839 -3.1839 -3.1254 -3.1254 -3.1250 -3.1244 -2.0939 -2.0939 1.4568 1.4568 k = 0.5000 0.2887 0.2041 ( 25006 PWs) bands (ev): -93.5942 -93.5942 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7948 -13.7948 -13.3189 -13.3189 -4.3359 -4.3359 -3.4810 -3.4810 -3.4598 -3.4598 -3.3709 -3.3709 -3.3244 -3.3244 -3.2946 -3.2946 -3.2602 -3.2602 -3.2092 -3.2092 -3.1840 -3.1840 -3.1252 -3.1252 -3.1246 -3.1246 -2.0929 -2.0929 1.4569 1.4569 k = 0.5000 0.2887 0.2041 ( 25006 PWs) bands (ev): -93.5942 -93.5942 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7948 -13.7948 -13.3189 -13.3189 -4.3359 -4.3359 -3.4810 -3.4810 -3.4598 -3.4598 -3.3709 -3.3709 -3.3244 -3.3244 -3.2946 -3.2946 -3.2602 -3.2602 -3.2092 -3.2092 -3.1840 -3.1840 -3.1252 -3.1252 -3.1246 -3.1246 -2.0929 -2.0929 1.4569 1.4569 k = 0.5069 0.2686 0.2155 ( 25037 PWs) bands (ev): -93.5944 -93.5944 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7948 -13.7948 -13.3189 -13.3189 -4.3374 -4.3345 -3.4883 -3.4757 -3.4601 -3.4601 -3.3716 -3.3703 -3.3267 -3.3234 -3.2942 -3.2941 -3.2597 -3.2597 -3.2093 -3.2093 -3.1842 -3.1838 -3.1265 -3.1254 -3.1243 -3.1238 -2.0953 -2.0901 1.4569 1.4588 k = 0.5139 0.2486 0.2268 ( 25040 PWs) bands (ev): -93.5944 -93.5944 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7948 -13.7948 -13.3189 -13.3189 -4.3391 -4.3334 -3.4972 -3.4725 -3.4605 -3.4604 -3.3717 -3.3693 -3.3300 -3.3233 -3.2927 -3.2922 -3.2581 -3.2581 -3.2093 -3.2092 -3.1838 -3.1830 -3.1275 -3.1256 -3.1237 -3.1223 -2.0970 -2.0868 1.4588 1.4625 k = 0.5208 0.2285 0.2381 ( 25050 PWs) bands (ev): -93.5944 -93.5944 -59.3409 -59.3409 -57.6195 -57.6195 -57.6195 -57.6195 -13.7948 -13.7948 -13.3189 -13.3189 -4.3410 -4.3325 -3.5075 -3.4714 -3.4610 -3.4609 -3.3717 -3.3683 -3.3338 -3.3238 -3.2907 -3.2893 -3.2557 -3.2556 -3.2093 -3.2089 -3.1830 -3.1820 -3.1284 -3.1259 -3.1229 -3.1207 -2.0982 -2.0831 1.4625 1.4680 k = 0.5278 0.2085 0.2495 ( 25055 PWs) bands (ev): -93.5944 -93.5944 -59.3409 -59.3409 -57.6195 -57.6195 -57.6195 -57.6195 -13.7947 -13.7947 -13.3189 -13.3189 -4.3431 -4.3319 -3.5187 -3.4726 -3.4614 -3.4613 -3.3716 -3.3673 -3.3378 -3.3246 -3.2884 -3.2859 -3.2525 -3.2524 -3.2093 -3.2084 -3.1817 -3.1808 -3.1291 -3.1260 -3.1219 -3.1188 -2.0988 -2.0790 1.4679 1.4751 k = 0.5347 0.1884 0.2608 ( 25068 PWs) bands (ev): -93.5945 -93.5945 -59.3409 -59.3409 -57.6195 -57.6195 -57.6195 -57.6195 -13.7947 -13.7947 -13.3189 -13.3189 -4.3452 -4.3314 -3.5305 -3.4757 -3.4620 -3.4615 -3.3716 -3.3665 -3.3418 -3.3256 -3.2860 -3.2823 -3.2490 -3.2486 -3.2091 -3.2077 -3.1801 -3.1794 -3.1296 -3.1262 -3.1208 -3.1168 -2.0989 -2.0745 1.4749 1.4836 k = 0.5417 0.1684 0.2722 ( 25055 PWs) bands (ev): -93.5944 -93.5944 -59.3409 -59.3409 -57.6195 -57.6195 -57.6195 -57.6195 -13.7947 -13.7947 -13.3189 -13.3189 -4.3474 -4.3312 -3.5427 -3.4803 -3.4624 -3.4615 -3.3715 -3.3659 -3.3453 -3.3267 -3.2833 -3.2788 -3.2455 -3.2444 -3.2087 -3.2064 -3.1780 -3.1778 -3.1295 -3.1261 -3.1194 -3.1143 -2.0983 -2.0698 1.4833 1.4933 k = 0.5486 0.1483 0.2835 ( 25057 PWs) bands (ev): -93.5944 -93.5944 -59.3409 -59.3409 -57.6195 -57.6195 -57.6195 -57.6195 -13.7947 -13.7947 -13.3189 -13.3189 -4.3497 -4.3312 -3.5548 -3.4860 -3.4629 -3.4617 -3.3718 -3.3657 -3.3485 -3.3279 -3.2803 -3.2754 -3.2421 -3.2403 -3.2081 -3.2048 -3.1763 -3.1759 -3.1292 -3.1262 -3.1178 -3.1117 -2.0973 -2.0650 1.4927 1.5037 k = 0.5556 0.1283 0.2948 ( 25052 PWs) bands (ev): -93.5944 -93.5944 -59.3409 -59.3409 -57.6195 -57.6195 -57.6195 -57.6195 -13.7947 -13.7947 -13.3189 -13.3189 -4.3520 -4.3315 -3.5667 -3.4924 -3.4633 -3.4618 -3.3720 -3.3659 -3.3513 -3.3291 -3.2772 -3.2722 -3.2390 -3.2367 -3.2071 -3.2027 -3.1749 -3.1737 -3.1283 -3.1263 -3.1160 -3.1089 -2.0958 -2.0601 1.5026 1.5143 k = 0.5625 0.1083 0.3062 ( 25053 PWs) bands (ev): -93.5944 -93.5944 -59.3409 -59.3409 -57.6195 -57.6195 -57.6195 -57.6195 -13.7947 -13.7947 -13.3189 -13.3189 -4.3543 -4.3318 -3.5781 -3.4994 -3.4637 -3.4619 -3.3725 -3.3665 -3.3539 -3.3304 -3.2739 -3.2691 -3.2363 -3.2339 -3.2058 -3.2003 -3.1738 -3.1718 -3.1269 -3.1264 -3.1140 -3.1059 -2.0938 -2.0551 1.5122 1.5243 k = 0.5694 0.0882 0.3175 ( 25058 PWs) bands (ev): -93.5944 -93.5944 -59.3409 -59.3409 -57.6195 -57.6195 -57.6195 -57.6195 -13.7947 -13.7947 -13.3189 -13.3189 -4.3565 -4.3324 -3.5889 -3.5067 -3.4640 -3.4620 -3.3730 -3.3676 -3.3562 -3.3316 -3.2705 -3.2662 -3.2340 -3.2319 -3.2041 -3.1974 -3.1728 -3.1701 -3.1267 -3.1249 -3.1120 -3.1027 -2.0915 -2.0503 1.5206 1.5325 k = 0.5764 0.0682 0.3289 ( 25044 PWs) bands (ev): -93.5944 -93.5944 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7947 -13.7947 -13.3189 -13.3189 -4.3586 -4.3331 -3.5989 -3.5140 -3.4641 -3.4620 -3.3735 -3.3687 -3.3581 -3.3328 -3.2672 -3.2633 -3.2320 -3.2306 -3.2020 -3.1941 -3.1719 -3.1688 -3.1269 -3.1224 -3.1096 -3.0994 -2.0889 -2.0457 1.5264 1.5375 k = 0.5833 0.0481 0.3402 ( 25045 PWs) bands (ev): -93.5944 -93.5944 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7946 -13.7946 -13.3189 -13.3189 -4.3605 -4.3339 -3.6080 -3.5214 -3.4643 -3.4619 -3.3740 -3.3701 -3.3600 -3.3341 -3.2641 -3.2606 -3.2303 -3.2301 -3.1999 -3.1906 -3.1714 -3.1680 -3.1274 -3.1197 -3.1071 -3.0963 -2.0862 -2.0414 1.5281 1.5381 k = 0.5903 0.0281 0.3515 ( 25033 PWs) bands (ev): -93.5943 -93.5943 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7946 -13.7946 -13.3189 -13.3188 -4.3623 -4.3348 -3.6161 -3.5286 -3.4643 -3.4617 -3.3745 -3.3715 -3.3615 -3.3354 -3.2612 -3.2579 -3.2299 -3.2286 -3.1976 -3.1868 -3.1709 -3.1676 -3.1278 -3.1169 -3.1043 -3.0931 -2.0833 -2.0374 1.5245 1.5332 k = 0.5972 0.0080 0.3629 ( 25025 PWs) bands (ev): -93.5943 -93.5943 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7946 -13.7946 -13.3188 -13.3188 -4.3638 -4.3358 -3.6232 -3.5354 -3.4644 -3.4614 -3.3749 -3.3730 -3.3629 -3.3366 -3.2586 -3.2553 -3.2301 -3.2271 -3.1955 -3.1830 -3.1707 -3.1676 -3.1284 -3.1143 -3.1013 -3.0901 -2.0805 -2.0340 1.5155 1.5229 k = 0.6042-0.0120 0.3742 ( 25029 PWs) bands (ev): -93.5943 -93.5943 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7946 -13.7946 -13.3188 -13.3188 -4.3651 -4.3368 -3.6291 -3.5419 -3.4645 -3.4611 -3.3755 -3.3744 -3.3643 -3.3381 -3.2565 -3.2528 -3.2306 -3.2256 -3.1936 -3.1793 -3.1706 -3.1679 -3.1292 -3.1122 -3.0981 -3.0873 -2.0778 -2.0312 1.5019 1.5084 k = 0.6111-0.0321 0.3856 ( 25020 PWs) bands (ev): -93.5943 -93.5943 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7946 -13.7946 -13.3188 -13.3188 -4.3662 -4.3379 -3.6338 -3.5478 -3.4645 -3.4607 -3.3760 -3.3757 -3.3652 -3.3394 -3.2547 -3.2505 -3.2312 -3.2240 -3.1918 -3.1759 -3.1705 -3.1682 -3.1299 -3.1105 -3.0948 -3.0847 -2.0754 -2.0291 1.4852 1.4909 k = 0.6181-0.0521 0.3969 ( 25022 PWs) bands (ev): -93.5943 -93.5943 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7946 -13.7946 -13.3188 -13.3188 -4.3669 -4.3389 -3.6372 -3.5532 -3.4647 -3.4604 -3.3768 -3.3764 -3.3660 -3.3409 -3.2533 -3.2482 -3.2319 -3.2224 -3.1902 -3.1738 -3.1696 -3.1687 -3.1306 -3.1094 -3.0915 -3.0823 -2.0734 -2.0278 1.4665 1.4717 k = 0.6250-0.0722 0.4082 ( 25014 PWs) bands (ev): -93.5943 -93.5943 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7946 -13.7946 -13.3188 -13.3188 -4.3673 -4.3398 -3.6394 -3.5579 -3.4649 -3.4603 -3.3775 -3.3766 -3.3666 -3.3425 -3.2522 -3.2461 -3.2326 -3.2208 -3.1889 -3.1737 -3.1692 -3.1673 -3.1312 -3.1087 -3.0882 -3.0800 -2.0718 -2.0273 1.4471 1.4518 k = 0.6250-0.0722 0.4082 ( 25014 PWs) bands (ev): -93.5943 -93.5943 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7946 -13.7946 -13.3188 -13.3188 -4.3673 -4.3398 -3.6394 -3.5579 -3.4649 -3.4603 -3.3775 -3.3766 -3.3666 -3.3425 -3.2522 -3.2461 -3.2326 -3.2208 -3.1889 -3.1737 -3.1692 -3.1673 -3.1312 -3.1087 -3.0882 -3.0800 -2.0718 -2.0273 1.4471 1.4518 k = 0.6136-0.0656 0.4268 ( 25027 PWs) bands (ev): -93.5943 -93.5943 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7946 -13.7946 -13.3188 -13.3188 -4.3674 -4.3398 -3.6398 -3.5573 -3.4667 -3.4589 -3.3776 -3.3767 -3.3666 -3.3424 -3.2537 -3.2445 -3.2328 -3.2209 -3.1891 -3.1737 -3.1692 -3.1674 -3.1312 -3.1094 -3.0883 -3.0795 -2.0718 -2.0272 1.4487 1.4534 k = 0.6023-0.0590 0.4454 ( 25039 PWs) bands (ev): -93.5944 -93.5944 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7946 -13.7946 -13.3188 -13.3188 -4.3676 -4.3396 -3.6410 -3.5556 -3.4701 -3.4566 -3.3776 -3.3767 -3.3666 -3.3422 -3.2563 -3.2414 -3.2335 -3.2209 -3.1892 -3.1738 -3.1690 -3.1674 -3.1313 -3.1113 -3.0886 -3.0783 -2.0717 -2.0268 1.4535 1.4582 k = 0.5909-0.0525 0.4639 ( 25033 PWs) bands (ev): -93.5943 -93.5943 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7946 -13.7946 -13.3188 -13.3188 -4.3679 -4.3394 -3.6428 -3.5529 -3.4740 -3.4543 -3.3776 -3.3765 -3.3662 -3.3416 -3.2588 -3.2380 -3.2345 -3.2210 -3.1893 -3.1736 -3.1684 -3.1671 -3.1314 -3.1139 -3.0889 -3.0764 -2.0716 -2.0261 1.4614 1.4663 k = 0.5795-0.0459 0.4825 ( 25032 PWs) bands (ev): -93.5943 -93.5943 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7946 -13.7946 -13.3188 -13.3188 -4.3683 -4.3391 -3.6451 -3.5494 -3.4783 -3.4524 -3.3774 -3.3764 -3.3657 -3.3411 -3.2610 -3.2359 -3.2345 -3.2210 -3.1893 -3.1737 -3.1678 -3.1668 -3.1318 -3.1166 -3.0893 -3.0745 -2.0714 -2.0251 1.4722 1.4774 k = 0.5682-0.0394 0.5010 ( 25032 PWs) bands (ev): -93.5943 -93.5943 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7946 -13.7946 -13.3188 -13.3188 -4.3688 -4.3388 -3.6475 -3.5453 -3.4830 -3.4507 -3.3774 -3.3765 -3.3648 -3.3407 -3.2628 -3.2372 -3.2314 -3.2211 -3.1895 -3.1737 -3.1669 -3.1663 -3.1328 -3.1191 -3.0898 -3.0725 -2.0712 -2.0241 1.4859 1.4916 k = 0.5568-0.0328 0.5196 ( 25038 PWs) bands (ev): -93.5944 -93.5944 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7946 -13.7946 -13.3188 -13.3188 -4.3693 -4.3385 -3.6500 -3.5407 -3.4879 -3.4492 -3.3774 -3.3766 -3.3638 -3.3404 -3.2642 -3.2388 -3.2285 -3.2212 -3.1897 -3.1736 -3.1662 -3.1655 -3.1346 -3.1207 -3.0905 -3.0708 -2.0709 -2.0229 1.5022 1.5086 k = 0.5455-0.0262 0.5381 ( 25027 PWs) bands (ev): -93.5943 -93.5943 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7946 -13.7946 -13.3188 -13.3188 -4.3698 -4.3382 -3.6522 -3.5359 -3.4930 -3.4480 -3.3773 -3.3767 -3.3625 -3.3401 -3.2651 -3.2402 -3.2262 -3.2212 -3.1897 -3.1734 -3.1657 -3.1641 -3.1371 -3.1215 -3.0911 -3.0693 -2.0706 -2.0218 1.5208 1.5283 k = 0.5341-0.0197 0.5567 ( 25026 PWs) bands (ev): -93.5943 -93.5943 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7946 -13.7946 -13.3188 -13.3188 -4.3702 -4.3380 -3.6542 -3.5309 -3.4981 -3.4470 -3.3773 -3.3768 -3.3614 -3.3401 -3.2657 -3.2414 -3.2246 -3.2209 -3.1899 -3.1732 -3.1652 -3.1626 -3.1402 -3.1217 -3.0917 -3.0681 -2.0703 -2.0207 1.5411 1.5504 k = 0.5227-0.0131 0.5753 ( 25022 PWs) bands (ev): -93.5943 -93.5943 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7946 -13.7946 -13.3188 -13.3188 -4.3705 -4.3378 -3.6557 -3.5258 -3.5033 -3.4464 -3.3774 -3.3768 -3.3606 -3.3400 -3.2661 -3.2424 -3.2239 -3.2203 -3.1900 -3.1731 -3.1648 -3.1611 -3.1430 -3.1215 -3.0922 -3.0673 -2.0700 -2.0198 1.5620 1.5746 k = 0.5114-0.0066 0.5938 ( 25042 PWs) bands (ev): -93.5944 -93.5944 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7946 -13.7946 -13.3188 -13.3188 -4.3708 -4.3377 -3.6566 -3.5212 -3.5080 -3.4460 -3.3776 -3.3769 -3.3602 -3.3402 -3.2664 -3.2430 -3.2239 -3.2199 -3.1901 -3.1731 -3.1645 -3.1602 -3.1452 -3.1214 -3.0927 -3.0668 -2.0698 -2.0193 1.5805 1.5999 k = 0.5000 0.0000 0.6124 ( 25060 PWs) bands (ev): -93.5945 -93.5945 -59.3409 -59.3409 -57.6196 -57.6196 -57.6195 -57.6195 -13.7946 -13.7946 -13.3188 -13.3188 -4.3708 -4.3377 -3.6570 -3.5185 -3.5107 -3.4459 -3.3777 -3.3770 -3.3601 -3.3403 -3.2665 -3.2433 -3.2240 -3.2197 -3.1903 -3.1732 -3.1645 -3.1599 -3.1461 -3.1213 -3.0929 -3.0667 -2.0697 -2.0191 1.5892 1.6181 k = 0.5000 0.0000 0.6124 ( 25060 PWs) bands (ev): -93.5945 -93.5945 -59.3409 -59.3409 -57.6196 -57.6196 -57.6195 -57.6195 -13.7946 -13.7946 -13.3188 -13.3188 -4.3708 -4.3377 -3.6570 -3.5185 -3.5107 -3.4459 -3.3777 -3.3770 -3.3601 -3.3403 -3.2665 -3.2433 -3.2240 -3.2197 -3.1903 -3.1732 -3.1645 -3.1599 -3.1461 -3.1213 -3.0929 -3.0667 -2.0697 -2.0191 1.5892 1.6181 k = 0.5000 0.0137 0.5929 ( 25034 PWs) bands (ev): -93.5943 -93.5943 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7946 -13.7946 -13.3188 -13.3188 -4.3707 -4.3376 -3.6564 -3.5182 -3.5104 -3.4459 -3.3775 -3.3768 -3.3599 -3.3399 -3.2666 -3.2432 -3.2239 -3.2196 -3.1904 -3.1729 -3.1651 -3.1596 -3.1457 -3.1212 -3.0931 -3.0670 -2.0700 -2.0193 1.5894 1.6182 k = 0.5000 0.0275 0.5735 ( 25030 PWs) bands (ev): -93.5943 -93.5943 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7946 -13.7946 -13.3188 -13.3188 -4.3703 -4.3374 -3.6546 -3.5173 -3.5098 -3.4462 -3.3772 -3.3767 -3.3598 -3.3393 -3.2673 -3.2430 -3.2243 -3.2199 -3.1912 -3.1727 -3.1670 -3.1594 -3.1448 -3.1209 -3.0938 -3.0680 -2.0708 -2.0202 1.5898 1.6179 k = 0.5000 0.0412 0.5541 ( 25034 PWs) bands (ev): -93.5943 -93.5943 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7946 -13.7946 -13.3188 -13.3188 -4.3696 -4.3370 -3.6516 -3.5159 -3.5086 -3.4468 -3.3769 -3.3765 -3.3598 -3.3383 -3.2685 -3.2427 -3.2250 -3.2203 -3.1923 -3.1727 -3.1695 -3.1596 -3.1435 -3.1206 -3.0951 -3.0698 -2.0721 -2.0217 1.5898 1.6160 k = 0.5000 0.0550 0.5346 ( 25036 PWs) bands (ev): -93.5944 -93.5944 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7946 -13.7946 -13.3188 -13.3188 -4.3687 -4.3366 -3.6475 -3.5139 -3.5071 -3.4475 -3.3767 -3.3760 -3.3597 -3.3369 -3.2700 -3.2425 -3.2258 -3.2210 -3.1937 -3.1734 -3.1717 -3.1600 -3.1420 -3.1201 -3.0969 -3.0721 -2.0739 -2.0238 1.5884 1.6117 k = 0.5000 0.0687 0.5152 ( 25024 PWs) bands (ev): -93.5943 -93.5943 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7946 -13.7946 -13.3188 -13.3188 -4.3675 -4.3360 -3.6423 -3.5114 -3.5050 -3.4484 -3.3762 -3.3751 -3.3596 -3.3351 -3.2719 -3.2424 -3.2269 -3.2217 -3.1953 -3.1761 -3.1720 -3.1606 -3.1404 -3.1196 -3.0990 -3.0749 -2.0760 -2.0263 1.5849 1.6053 k = 0.5000 0.0825 0.4957 ( 25030 PWs) bands (ev): -93.5943 -93.5943 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7946 -13.7946 -13.3188 -13.3188 -4.3661 -4.3354 -3.6360 -3.5084 -3.5026 -3.4494 -3.3759 -3.3741 -3.3597 -3.3332 -3.2742 -3.2424 -3.2283 -3.2228 -3.1972 -3.1796 -3.1719 -3.1616 -3.1390 -3.1192 -3.1016 -3.0784 -2.0785 -2.0294 1.5790 1.5972 k = 0.5000 0.0962 0.4763 ( 25044 PWs) bands (ev): -93.5944 -93.5944 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7946 -13.7946 -13.3188 -13.3188 -4.3645 -4.3347 -3.6286 -3.5051 -3.4998 -3.4505 -3.3757 -3.3729 -3.3599 -3.3311 -3.2768 -3.2428 -3.2299 -3.2240 -3.1991 -3.1833 -3.1720 -3.1627 -3.1377 -3.1189 -3.1045 -3.0823 -2.0811 -2.0330 1.5709 1.5876 k = 0.5000 0.1100 0.4568 ( 25042 PWs) bands (ev): -93.5944 -93.5944 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7946 -13.7946 -13.3189 -13.3189 -4.3627 -4.3340 -3.6203 -3.5015 -3.4965 -3.4516 -3.3751 -3.3713 -3.3601 -3.3287 -3.2798 -3.2435 -3.2318 -3.2254 -3.2008 -3.1869 -3.1721 -3.1640 -3.1365 -3.1187 -3.1075 -3.0864 -2.0839 -2.0369 1.5611 1.5769 k = 0.5000 0.1237 0.4374 ( 25044 PWs) bands (ev): -93.5944 -93.5944 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7946 -13.7946 -13.3189 -13.3189 -4.3607 -4.3333 -3.6110 -3.4977 -3.4930 -3.4528 -3.3746 -3.3695 -3.3604 -3.3263 -3.2830 -3.2446 -3.2342 -3.2268 -3.2025 -3.1906 -3.1723 -3.1655 -3.1353 -3.1187 -3.1106 -3.0907 -2.0867 -2.0412 1.5501 1.5652 k = 0.5000 0.1375 0.4180 ( 25054 PWs) bands (ev): -93.5944 -93.5944 -59.3409 -59.3409 -57.6195 -57.6195 -57.6195 -57.6195 -13.7947 -13.7947 -13.3189 -13.3189 -4.3586 -4.3327 -3.6009 -3.4938 -3.4892 -3.4539 -3.3741 -3.3674 -3.3607 -3.3239 -3.2863 -3.2461 -3.2372 -3.2284 -3.2040 -3.1942 -3.1729 -3.1673 -3.1344 -3.1188 -3.1136 -3.0952 -2.0894 -2.0458 1.5384 1.5530 k = 0.5000 0.1512 0.3985 ( 25052 PWs) bands (ev): -93.5944 -93.5944 -59.3409 -59.3409 -57.6195 -57.6195 -57.6195 -57.6195 -13.7947 -13.7947 -13.3189 -13.3189 -4.3564 -4.3321 -3.5901 -3.4898 -3.4851 -3.4549 -3.3734 -3.3652 -3.3607 -3.3216 -3.2897 -3.2480 -3.2407 -3.2300 -3.2053 -3.1976 -3.1734 -3.1692 -3.1335 -3.1190 -3.1164 -3.0995 -2.0919 -2.0505 1.5265 1.5404 k = 0.5000 0.1650 0.3791 ( 25058 PWs) bands (ev): -93.5944 -93.5944 -59.3409 -59.3409 -57.6195 -57.6195 -57.6195 -57.6195 -13.7947 -13.7947 -13.3189 -13.3189 -4.3542 -4.3317 -3.5787 -3.4859 -3.4810 -3.4559 -3.3729 -3.3640 -3.3595 -3.3197 -3.2928 -3.2509 -3.2443 -3.2321 -3.2064 -3.2006 -3.1742 -3.1713 -3.1328 -3.1197 -3.1187 -3.1036 -2.0941 -2.0554 1.5146 1.5279 k = 0.5000 0.1787 0.3596 ( 25050 PWs) bands (ev): -93.5944 -93.5944 -59.3409 -59.3409 -57.6195 -57.6195 -57.6195 -57.6195 -13.7947 -13.7947 -13.3189 -13.3189 -4.3519 -4.3313 -3.5668 -3.4822 -3.4769 -3.4567 -3.3723 -3.3639 -3.3567 -3.3185 -3.2952 -3.2551 -3.2473 -3.2346 -3.2072 -3.2032 -3.1753 -3.1735 -3.1320 -3.1212 -3.1196 -3.1073 -2.0960 -2.0604 1.5033 1.5156 k = 0.5000 0.1925 0.3402 ( 25050 PWs) bands (ev): -93.5944 -93.5944 -59.3409 -59.3409 -57.6195 -57.6195 -57.6195 -57.6195 -13.7947 -13.7947 -13.3189 -13.3189 -4.3496 -4.3312 -3.5546 -3.4787 -3.4730 -3.4575 -3.3719 -3.3645 -3.3529 -3.3183 -3.2965 -3.2607 -3.2497 -3.2379 -3.2079 -3.2053 -3.1765 -3.1758 -3.1314 -3.1229 -3.1202 -3.1107 -2.0974 -2.0653 1.4926 1.5039 k = 0.5000 0.2062 0.3208 ( 25060 PWs) bands (ev): -93.5945 -93.5945 -59.3409 -59.3409 -57.6195 -57.6195 -57.6195 -57.6195 -13.7947 -13.7947 -13.3189 -13.3189 -4.3473 -4.3312 -3.5423 -3.4756 -3.4695 -3.4583 -3.3717 -3.3653 -3.3486 -3.3193 -3.2966 -3.2671 -3.2517 -3.2418 -3.2085 -3.2069 -3.1781 -3.1780 -3.1308 -3.1241 -3.1210 -3.1138 -2.0984 -2.0701 1.4830 1.4930 k = 0.5000 0.2199 0.3013 ( 25064 PWs) bands (ev): -93.5945 -93.5945 -59.3409 -59.3409 -57.6195 -57.6195 -57.6195 -57.6195 -13.7947 -13.7947 -13.3189 -13.3189 -4.3451 -4.3315 -3.5301 -3.4732 -3.4664 -3.4590 -3.3716 -3.3663 -3.3439 -3.3207 -3.2958 -3.2739 -3.2536 -3.2461 -3.2089 -3.2080 -3.1801 -3.1795 -3.1301 -3.1250 -3.1217 -3.1164 -2.0989 -2.0748 1.4746 1.4833 k = 0.5000 0.2337 0.2819 ( 25066 PWs) bands (ev): -93.5945 -93.5945 -59.3409 -59.3409 -57.6195 -57.6195 -57.6195 -57.6195 -13.7947 -13.7947 -13.3189 -13.3189 -4.3430 -4.3319 -3.5183 -3.4716 -3.4639 -3.4597 -3.3717 -3.3673 -3.3390 -3.3220 -3.2948 -3.2805 -3.2554 -3.2505 -3.2091 -3.2086 -3.1818 -3.1809 -3.1295 -3.1255 -3.1225 -3.1188 -2.0988 -2.0792 1.4677 1.4748 k = 0.5000 0.2474 0.2624 ( 25052 PWs) bands (ev): -93.5944 -93.5944 -59.3409 -59.3409 -57.6195 -57.6195 -57.6195 -57.6195 -13.7948 -13.7948 -13.3189 -13.3189 -4.3410 -4.3326 -3.5072 -3.4712 -3.4620 -3.4601 -3.3717 -3.3683 -3.3342 -3.3228 -3.2940 -3.2864 -3.2571 -3.2546 -3.2092 -3.2090 -3.1830 -3.1821 -3.1286 -3.1256 -3.1232 -3.1207 -2.0982 -2.0832 1.4623 1.4678 k = 0.5000 0.2612 0.2430 ( 25044 PWs) bands (ev): -93.5944 -93.5944 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7948 -13.7948 -13.3189 -13.3189 -4.3391 -4.3334 -3.4970 -3.4725 -3.4608 -3.4602 -3.3717 -3.3694 -3.3300 -3.3231 -3.2939 -3.2911 -3.2586 -3.2577 -3.2092 -3.2092 -3.1839 -3.1831 -3.1276 -3.1256 -3.1238 -3.1224 -2.0970 -2.0869 1.4587 1.4624 k = 0.5000 0.2749 0.2236 ( 25030 PWs) bands (ev): -93.5943 -93.5943 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7948 -13.7948 -13.3189 -13.3189 -4.3374 -4.3345 -3.4882 -3.4758 -3.4601 -3.4600 -3.3715 -3.3703 -3.3267 -3.3234 -3.2943 -3.2939 -3.2598 -3.2596 -3.2093 -3.2092 -3.1842 -3.1838 -3.1264 -3.1253 -3.1243 -3.1238 -2.0952 -2.0902 1.4569 1.4587 k = 0.5000 0.2887 0.2041 ( 25006 PWs) bands (ev): -93.5942 -93.5942 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7948 -13.7948 -13.3189 -13.3189 -4.3359 -4.3359 -3.4810 -3.4810 -3.4598 -3.4598 -3.3709 -3.3709 -3.3244 -3.3244 -3.2946 -3.2946 -3.2602 -3.2602 -3.2092 -3.2092 -3.1840 -3.1840 -3.1252 -3.1252 -3.1246 -3.1246 -2.0929 -2.0929 1.4569 1.4569 k = 0.5000 0.2887 0.2041 ( 25006 PWs) bands (ev): -93.5942 -93.5942 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7948 -13.7948 -13.3189 -13.3189 -4.3359 -4.3359 -3.4810 -3.4810 -3.4598 -3.4598 -3.3709 -3.3709 -3.3244 -3.3244 -3.2946 -3.2946 -3.2602 -3.2602 -3.2092 -3.2092 -3.1840 -3.1840 -3.1252 -3.1252 -3.1246 -3.1246 -2.0929 -2.0929 1.4569 1.4569 k = 0.4931 0.2847 0.2268 ( 25037 PWs) bands (ev): -93.5944 -93.5944 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7948 -13.7948 -13.3189 -13.3189 -4.3374 -4.3345 -3.4883 -3.4757 -3.4601 -3.4601 -3.3716 -3.3703 -3.3267 -3.3234 -3.2942 -3.2941 -3.2597 -3.2597 -3.2093 -3.2093 -3.1842 -3.1838 -3.1265 -3.1254 -3.1243 -3.1238 -2.0953 -2.0901 1.4569 1.4588 k = 0.4861 0.2807 0.2495 ( 25040 PWs) bands (ev): -93.5944 -93.5944 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7948 -13.7948 -13.3189 -13.3189 -4.3391 -4.3334 -3.4972 -3.4725 -3.4605 -3.4604 -3.3717 -3.3693 -3.3300 -3.3233 -3.2927 -3.2922 -3.2581 -3.2581 -3.2093 -3.2092 -3.1838 -3.1830 -3.1275 -3.1256 -3.1237 -3.1224 -2.0970 -2.0868 1.4588 1.4625 k = 0.4792 0.2766 0.2722 ( 25050 PWs) bands (ev): -93.5944 -93.5944 -59.3409 -59.3409 -57.6195 -57.6195 -57.6195 -57.6195 -13.7948 -13.7948 -13.3189 -13.3189 -4.3410 -4.3325 -3.5075 -3.4714 -3.4610 -3.4609 -3.3717 -3.3683 -3.3338 -3.3238 -3.2907 -3.2893 -3.2557 -3.2556 -3.2093 -3.2089 -3.1830 -3.1820 -3.1284 -3.1259 -3.1229 -3.1207 -2.0982 -2.0831 1.4625 1.4680 k = 0.4722 0.2726 0.2948 ( 25055 PWs) bands (ev): -93.5944 -93.5944 -59.3409 -59.3409 -57.6195 -57.6195 -57.6195 -57.6195 -13.7947 -13.7947 -13.3189 -13.3189 -4.3431 -4.3319 -3.5187 -3.4726 -3.4614 -3.4613 -3.3716 -3.3673 -3.3378 -3.3246 -3.2884 -3.2859 -3.2525 -3.2524 -3.2093 -3.2084 -3.1817 -3.1808 -3.1291 -3.1260 -3.1219 -3.1188 -2.0988 -2.0790 1.4679 1.4751 k = 0.4653 0.2686 0.3175 ( 25068 PWs) bands (ev): -93.5945 -93.5945 -59.3409 -59.3409 -57.6195 -57.6195 -57.6195 -57.6195 -13.7947 -13.7947 -13.3189 -13.3189 -4.3452 -4.3314 -3.5305 -3.4757 -3.4619 -3.4615 -3.3716 -3.3665 -3.3418 -3.3256 -3.2860 -3.2823 -3.2490 -3.2486 -3.2091 -3.2077 -3.1801 -3.1794 -3.1296 -3.1261 -3.1208 -3.1168 -2.0989 -2.0745 1.4749 1.4836 k = 0.4583 0.2646 0.3402 ( 25055 PWs) bands (ev): -93.5944 -93.5944 -59.3409 -59.3409 -57.6195 -57.6195 -57.6195 -57.6195 -13.7947 -13.7947 -13.3189 -13.3189 -4.3474 -4.3312 -3.5427 -3.4803 -3.4624 -3.4615 -3.3715 -3.3659 -3.3453 -3.3267 -3.2833 -3.2788 -3.2455 -3.2444 -3.2087 -3.2064 -3.1780 -3.1778 -3.1295 -3.1261 -3.1194 -3.1143 -2.0983 -2.0698 1.4833 1.4933 k = 0.4514 0.2606 0.3629 ( 25057 PWs) bands (ev): -93.5944 -93.5944 -59.3409 -59.3409 -57.6195 -57.6195 -57.6195 -57.6195 -13.7947 -13.7947 -13.3189 -13.3189 -4.3497 -4.3312 -3.5548 -3.4860 -3.4629 -3.4617 -3.3718 -3.3657 -3.3485 -3.3279 -3.2803 -3.2754 -3.2421 -3.2403 -3.2081 -3.2048 -3.1763 -3.1759 -3.1292 -3.1262 -3.1178 -3.1117 -2.0973 -2.0650 1.4927 1.5037 k = 0.4444 0.2566 0.3856 ( 25052 PWs) bands (ev): -93.5944 -93.5944 -59.3409 -59.3409 -57.6195 -57.6195 -57.6195 -57.6195 -13.7947 -13.7947 -13.3189 -13.3189 -4.3520 -4.3315 -3.5667 -3.4924 -3.4633 -3.4618 -3.3720 -3.3659 -3.3514 -3.3291 -3.2772 -3.2722 -3.2390 -3.2367 -3.2071 -3.2027 -3.1749 -3.1737 -3.1283 -3.1263 -3.1160 -3.1089 -2.0958 -2.0601 1.5026 1.5143 k = 0.4375 0.2526 0.4082 ( 25053 PWs) bands (ev): -93.5944 -93.5944 -59.3409 -59.3409 -57.6195 -57.6195 -57.6195 -57.6195 -13.7947 -13.7947 -13.3189 -13.3189 -4.3543 -4.3318 -3.5781 -3.4994 -3.4637 -3.4619 -3.3725 -3.3665 -3.3539 -3.3304 -3.2739 -3.2691 -3.2363 -3.2339 -3.2058 -3.2003 -3.1738 -3.1717 -3.1269 -3.1264 -3.1140 -3.1059 -2.0938 -2.0551 1.5122 1.5243 k = 0.4306 0.2486 0.4309 ( 25058 PWs) bands (ev): -93.5944 -93.5944 -59.3409 -59.3409 -57.6195 -57.6195 -57.6195 -57.6195 -13.7947 -13.7947 -13.3189 -13.3189 -4.3565 -4.3324 -3.5889 -3.5067 -3.4639 -3.4620 -3.3730 -3.3676 -3.3562 -3.3316 -3.2705 -3.2662 -3.2340 -3.2319 -3.2041 -3.1974 -3.1728 -3.1701 -3.1267 -3.1249 -3.1120 -3.1027 -2.0915 -2.0503 1.5206 1.5325 k = 0.4236 0.2446 0.4536 ( 25044 PWs) bands (ev): -93.5944 -93.5944 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7947 -13.7947 -13.3189 -13.3189 -4.3586 -4.3331 -3.5989 -3.5140 -3.4641 -3.4620 -3.3735 -3.3687 -3.3581 -3.3328 -3.2672 -3.2633 -3.2320 -3.2306 -3.2020 -3.1941 -3.1719 -3.1688 -3.1269 -3.1224 -3.1095 -3.0994 -2.0889 -2.0457 1.5264 1.5375 k = 0.4167 0.2406 0.4763 ( 25045 PWs) bands (ev): -93.5944 -93.5944 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7946 -13.7946 -13.3189 -13.3189 -4.3605 -4.3339 -3.6080 -3.5214 -3.4643 -3.4619 -3.3740 -3.3701 -3.3600 -3.3341 -3.2641 -3.2606 -3.2303 -3.2301 -3.1999 -3.1906 -3.1714 -3.1680 -3.1274 -3.1197 -3.1071 -3.0963 -2.0862 -2.0414 1.5281 1.5381 k = 0.4097 0.2366 0.4990 ( 25033 PWs) bands (ev): -93.5943 -93.5943 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7946 -13.7946 -13.3189 -13.3188 -4.3623 -4.3348 -3.6161 -3.5286 -3.4643 -3.4617 -3.3745 -3.3715 -3.3616 -3.3354 -3.2612 -3.2579 -3.2300 -3.2286 -3.1976 -3.1868 -3.1709 -3.1676 -3.1278 -3.1169 -3.1043 -3.0931 -2.0833 -2.0374 1.5245 1.5332 k = 0.4028 0.2325 0.5217 ( 25025 PWs) bands (ev): -93.5943 -93.5943 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7946 -13.7946 -13.3188 -13.3188 -4.3638 -4.3358 -3.6232 -3.5354 -3.4644 -3.4614 -3.3749 -3.3730 -3.3629 -3.3366 -3.2586 -3.2553 -3.2301 -3.2271 -3.1955 -3.1830 -3.1707 -3.1676 -3.1284 -3.1143 -3.1013 -3.0901 -2.0805 -2.0340 1.5155 1.5229 k = 0.3958 0.2285 0.5443 ( 25029 PWs) bands (ev): -93.5943 -93.5943 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7946 -13.7946 -13.3188 -13.3188 -4.3651 -4.3368 -3.6291 -3.5419 -3.4645 -3.4611 -3.3755 -3.3744 -3.3643 -3.3381 -3.2565 -3.2528 -3.2306 -3.2256 -3.1936 -3.1793 -3.1706 -3.1679 -3.1292 -3.1122 -3.0981 -3.0873 -2.0778 -2.0312 1.5019 1.5084 k = 0.3889 0.2245 0.5670 ( 25020 PWs) bands (ev): -93.5943 -93.5943 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7946 -13.7946 -13.3188 -13.3188 -4.3662 -4.3379 -3.6338 -3.5478 -3.4645 -3.4607 -3.3760 -3.3757 -3.3652 -3.3394 -3.2547 -3.2505 -3.2312 -3.2240 -3.1918 -3.1759 -3.1705 -3.1682 -3.1299 -3.1105 -3.0948 -3.0847 -2.0754 -2.0291 1.4852 1.4909 k = 0.3819 0.2205 0.5897 ( 25022 PWs) bands (ev): -93.5943 -93.5943 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7946 -13.7946 -13.3188 -13.3188 -4.3669 -4.3389 -3.6372 -3.5532 -3.4647 -3.4604 -3.3768 -3.3764 -3.3660 -3.3409 -3.2533 -3.2482 -3.2319 -3.2224 -3.1902 -3.1738 -3.1696 -3.1687 -3.1306 -3.1094 -3.0915 -3.0823 -2.0734 -2.0278 1.4665 1.4717 k = 0.3750 0.2165 0.6124 ( 25014 PWs) bands (ev): -93.5943 -93.5943 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7946 -13.7946 -13.3188 -13.3188 -4.3673 -4.3398 -3.6394 -3.5579 -3.4649 -3.4603 -3.3775 -3.3766 -3.3666 -3.3425 -3.2522 -3.2461 -3.2326 -3.2208 -3.1889 -3.1737 -3.1692 -3.1673 -3.1312 -3.1087 -3.0882 -3.0800 -2.0718 -2.0273 1.4471 1.4518 k = 0.6250-0.0722 0.4082 ( 25014 PWs) bands (ev): -93.5943 -93.5943 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7946 -13.7946 -13.3188 -13.3188 -4.3673 -4.3398 -3.6394 -3.5579 -3.4649 -3.4603 -3.3775 -3.3766 -3.3666 -3.3425 -3.2522 -3.2461 -3.2326 -3.2208 -3.1889 -3.1737 -3.1692 -3.1673 -3.1312 -3.1087 -3.0882 -3.0800 -2.0718 -2.0273 1.4471 1.4518 k = 0.6136-0.0919 0.4082 ( 25028 PWs) bands (ev): -93.5943 -93.5943 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7946 -13.7946 -13.3188 -13.3188 -4.3676 -4.3414 -3.6415 -3.5650 -3.4654 -3.4602 -3.3785 -3.3770 -3.3674 -3.3451 -3.2508 -3.2428 -3.2336 -3.2185 -3.1874 -3.1747 -3.1700 -3.1634 -3.1320 -3.1082 -3.0831 -3.0765 -2.0699 -2.0278 1.4160 1.4199 k = 0.6023-0.1115 0.4082 ( 25012 PWs) bands (ev): -93.5943 -93.5943 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7946 -13.7946 -13.3188 -13.3188 -4.3676 -4.3430 -3.6429 -3.5720 -3.4659 -3.4602 -3.3791 -3.3773 -3.3678 -3.3474 -3.2494 -3.2398 -3.2343 -3.2166 -3.1857 -3.1754 -3.1705 -3.1600 -3.1322 -3.1077 -3.0779 -3.0728 -2.0681 -2.0287 1.3865 1.3898 k = 0.5909-0.1312 0.4082 ( 25000 PWs) bands (ev): -93.5942 -93.5942 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7946 -13.7946 -13.3188 -13.3188 -4.3675 -4.3447 -3.6434 -3.5789 -3.4663 -3.4603 -3.3797 -3.3775 -3.3681 -3.3498 -3.2480 -3.2376 -3.2342 -3.2151 -3.1841 -3.1761 -3.1710 -3.1576 -3.1316 -3.1075 -3.0728 -3.0691 -2.0663 -2.0302 1.3592 1.3620 k = 0.5795-0.1509 0.4082 ( 24998 PWs) bands (ev): -93.5942 -93.5942 -59.3408 -59.3408 -57.6195 -57.6195 -57.6194 -57.6194 -13.7946 -13.7946 -13.3188 -13.3188 -4.3671 -4.3465 -3.6433 -3.5856 -3.4666 -3.4606 -3.3801 -3.3778 -3.3684 -3.3520 -3.2468 -3.2371 -3.2326 -3.2141 -3.1826 -3.1767 -3.1714 -3.1566 -3.1302 -3.1075 -3.0681 -3.0655 -2.0647 -2.0321 1.3344 1.3367 k = 0.5682-0.1706 0.4082 ( 25014 PWs) bands (ev): -93.5943 -93.5943 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7946 -13.7946 -13.3188 -13.3188 -4.3664 -4.3483 -3.6425 -3.5922 -3.4667 -3.4610 -3.3806 -3.3783 -3.3686 -3.3543 -3.2458 -3.2375 -3.2302 -3.2136 -3.1814 -3.1773 -3.1717 -3.1568 -3.1281 -3.1077 -3.0639 -3.0622 -2.0630 -2.0344 1.3123 1.3142 k = 0.5568-0.1903 0.4082 ( 25008 PWs) bands (ev): -93.5942 -93.5942 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7946 -13.7946 -13.3187 -13.3187 -4.3656 -4.3501 -3.6410 -3.5984 -3.4667 -3.4614 -3.3807 -3.3785 -3.3685 -3.3564 -3.2447 -3.2380 -3.2277 -3.2135 -3.1803 -3.1777 -3.1716 -3.1576 -3.1256 -3.1081 -3.0600 -3.0590 -2.0612 -2.0368 1.2933 1.2948 k = 0.5455-0.2099 0.4082 ( 25030 PWs) bands (ev): -93.5943 -93.5943 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7946 -13.7946 -13.3187 -13.3187 -4.3646 -4.3520 -3.6389 -3.6044 -3.4666 -3.4620 -3.3809 -3.3790 -3.3684 -3.3586 -3.2439 -3.2386 -3.2254 -3.2138 -3.1795 -3.1781 -3.1714 -3.1591 -3.1230 -3.1087 -3.0569 -3.0563 -2.0593 -2.0395 1.2774 1.2786 k = 0.5341-0.2296 0.4082 ( 25042 PWs) bands (ev): -93.5944 -93.5944 -59.3409 -59.3409 -57.6195 -57.6195 -57.6195 -57.6195 -13.7946 -13.7946 -13.3187 -13.3187 -4.3635 -4.3538 -3.6362 -3.6101 -3.4664 -3.4627 -3.3810 -3.3794 -3.3680 -3.3605 -3.2431 -3.2392 -3.2232 -3.2143 -3.1791 -3.1784 -3.1707 -3.1609 -3.1204 -3.1096 -3.0544 -3.0541 -2.0573 -2.0422 1.2649 1.2658 k = 0.5227-0.2493 0.4082 ( 25032 PWs) bands (ev): -93.5944 -93.5944 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7946 -13.7946 -13.3187 -13.3187 -4.3621 -4.3556 -3.6330 -3.6155 -3.4659 -3.4634 -3.3808 -3.3797 -3.3671 -3.3621 -3.2422 -3.2397 -3.2212 -3.2152 -3.1786 -3.1784 -3.1695 -3.1627 -3.1180 -3.1108 -3.0525 -3.0524 -2.0551 -2.0449 1.2560 1.2565 k = 0.5114-0.2690 0.4082 ( 25036 PWs) bands (ev): -93.5944 -93.5944 -59.3408 -59.3408 -57.6195 -57.6195 -57.6195 -57.6195 -13.7946 -13.7946 -13.3187 -13.3187 -4.3607 -4.3574 -3.6292 -3.6205 -3.4654 -3.4641 -3.3806 -3.3800 -3.3661 -3.3636 -3.2415 -3.2402 -3.2194 -3.2164 -3.1785 -3.1785 -3.1681 -3.1646 -3.1158 -3.1122 -3.0514 -3.0513 -2.0527 -2.0476 1.2506 1.2509 k = 0.5000-0.2887 0.4082 ( 25092 PWs) bands (ev): -93.5946 -93.5946 -59.3409 -59.3409 -57.6196 -57.6196 -57.6196 -57.6196 -13.7946 -13.7946 -13.3187 -13.3187 -4.3591 -4.3591 -3.6251 -3.6251 -3.4648 -3.4648 -3.3807 -3.3807 -3.3655 -3.3655 -3.2412 -3.2412 -3.2179 -3.2179 -3.1791 -3.1791 -3.1666 -3.1666 -3.1139 -3.1139 -3.0511 -3.0511 -2.0503 -2.0503 1.2489 1.2489 Writing output data file CoSI.save init_run : 2.21s CPU 1.33s WALL ( 1 calls) electrons : 305.86s CPU 221.12s WALL ( 1 calls) Called by init_run: wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) potinit : 0.22s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 305.86s CPU 221.12s WALL ( 1 calls) v_of_rho : 0.05s CPU 0.03s WALL ( 1 calls) v_h : 0.01s CPU 0.00s WALL ( 1 calls) v_xc : 0.04s CPU 0.02s WALL ( 1 calls) newd : 0.71s CPU 0.40s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.51s CPU 0.43s WALL ( 203 calls) cegterg : 256.17s CPU 191.18s WALL ( 286 calls) Called by sum_band: Called by *egterg: h_psi : 225.34s CPU 147.37s WALL ( 4874 calls) s_psi : 5.18s CPU 4.14s WALL ( 4874 calls) g_psi : 0.56s CPU 0.46s WALL ( 4385 calls) cdiaghg : 30.05s CPU 29.35s WALL ( 4588 calls) cegterg:over : 10.88s CPU 10.66s WALL ( 4385 calls) cegterg:upda : 13.15s CPU 12.89s WALL ( 4385 calls) cegterg:last : 3.90s CPU 3.90s WALL ( 618 calls) cdiaghg:chol : 1.77s CPU 1.77s WALL ( 4588 calls) cdiaghg:inve : 0.87s CPU 0.96s WALL ( 4588 calls) cdiaghg:para : 1.69s CPU 1.60s WALL ( 9176 calls) Called by h_psi: h_psi:vloc : 211.00s CPU 135.93s WALL ( 4874 calls) h_psi:vnl : 13.71s CPU 10.94s WALL ( 4874 calls) add_vuspsi : 6.89s CPU 5.36s WALL ( 4874 calls) General routines calbec : 6.78s CPU 5.56s WALL ( 4874 calls) fft : 0.07s CPU 0.04s WALL ( 15 calls) fftw : 200.95s CPU 127.70s WALL ( 275944 calls) davcio : 0.38s CPU 1.99s WALL ( 406 calls) Parallel routines fft_scatter : 50.16s CPU 37.85s WALL ( 275959 calls) PWSCF : 5m37.02s CPU 4m23.97s WALL This run was terminated on: 18:14:40 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=