Program PWSCF v.5.4.0 starts on 11Feb2017 at 5:43: 7 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: ./BeAlB.save/ file Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 73 26 7 2475 546 85 Max 74 27 8 2477 571 90 Sum 2635 967 283 89115 20107 3143 bravais-lattice index = 14 lattice parameter (alat) = 6.6171 a.u. unit-cell volume = 204.8700 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 81.0000 Ry charge density cutoff = 871.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.617051 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 Be read from file: /users/gautes/Pseudo/Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 56f92c253d4d86db330921f37562b9e7 Pseudo is Ultrasoft, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1041 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 Be 4.00 9.01220 Be( 1.00) B 3.00 10.81100 B( 1.00) Al 3.00 26.98150 Al( 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= 421 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023753 k( 2) = ( 0.0078125 -0.0045105 0.0063789), wk = 0.0023753 k( 3) = ( 0.0156250 -0.0090211 0.0127578), wk = 0.0023753 k( 4) = ( 0.0234375 -0.0135316 0.0191366), wk = 0.0023753 k( 5) = ( 0.0312500 -0.0180422 0.0255155), wk = 0.0023753 k( 6) = ( 0.0390625 -0.0225527 0.0318944), wk = 0.0023753 k( 7) = ( 0.0468750 -0.0270633 0.0382733), wk = 0.0023753 k( 8) = ( 0.0546875 -0.0315738 0.0446522), wk = 0.0023753 k( 9) = ( 0.0625000 -0.0360844 0.0510310), wk = 0.0023753 k( 10) = ( 0.0703125 -0.0405949 0.0574099), wk = 0.0023753 k( 11) = ( 0.0781250 -0.0451055 0.0637888), wk = 0.0023753 k( 12) = ( 0.0859375 -0.0496160 0.0701677), wk = 0.0023753 k( 13) = ( 0.0937500 -0.0541266 0.0765466), wk = 0.0023753 k( 14) = ( 0.1015625 -0.0586371 0.0829254), wk = 0.0023753 k( 15) = ( 0.1093750 -0.0631477 0.0893043), wk = 0.0023753 k( 16) = ( 0.1171875 -0.0676582 0.0956832), wk = 0.0023753 k( 17) = ( 0.1250000 -0.0721688 0.1020621), wk = 0.0023753 k( 18) = ( 0.1328125 -0.0766793 0.1084410), wk = 0.0023753 k( 19) = ( 0.1406250 -0.0811899 0.1148198), wk = 0.0023753 k( 20) = ( 0.1484375 -0.0857004 0.1211987), wk = 0.0023753 k( 21) = ( 0.1562500 -0.0902110 0.1275776), wk = 0.0023753 k( 22) = ( 0.1640625 -0.0947215 0.1339565), wk = 0.0023753 k( 23) = ( 0.1718750 -0.0992321 0.1403353), wk = 0.0023753 k( 24) = ( 0.1796875 -0.1037426 0.1467142), wk = 0.0023753 k( 25) = ( 0.1875000 -0.1082532 0.1530931), wk = 0.0023753 k( 26) = ( 0.1953125 -0.1127637 0.1594720), wk = 0.0023753 k( 27) = ( 0.2031250 -0.1172743 0.1658509), wk = 0.0023753 k( 28) = ( 0.2109375 -0.1217848 0.1722297), wk = 0.0023753 k( 29) = ( 0.2187500 -0.1262954 0.1786086), wk = 0.0023753 k( 30) = ( 0.2265625 -0.1308059 0.1849875), wk = 0.0023753 k( 31) = ( 0.2343750 -0.1353165 0.1913664), wk = 0.0023753 k( 32) = ( 0.2421875 -0.1398270 0.1977453), wk = 0.0023753 k( 33) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0023753 k( 34) = ( 0.2578125 -0.1488481 0.2105030), wk = 0.0023753 k( 35) = ( 0.2656250 -0.1533587 0.2168819), wk = 0.0023753 k( 36) = ( 0.2734375 -0.1578692 0.2232608), wk = 0.0023753 k( 37) = ( 0.2812500 -0.1623798 0.2296397), wk = 0.0023753 k( 38) = ( 0.2890625 -0.1668903 0.2360185), wk = 0.0023753 k( 39) = ( 0.2968750 -0.1714009 0.2423974), wk = 0.0023753 k( 40) = ( 0.3046875 -0.1759114 0.2487763), wk = 0.0023753 k( 41) = ( 0.3125000 -0.1804220 0.2551552), wk = 0.0023753 k( 42) = ( 0.3203125 -0.1849325 0.2615341), wk = 0.0023753 k( 43) = ( 0.3281250 -0.1894431 0.2679129), wk = 0.0023753 k( 44) = ( 0.3359375 -0.1939536 0.2742918), wk = 0.0023753 k( 45) = ( 0.3437500 -0.1984642 0.2806707), wk = 0.0023753 k( 46) = ( 0.3515625 -0.2029747 0.2870496), wk = 0.0023753 k( 47) = ( 0.3593750 -0.2074853 0.2934285), wk = 0.0023753 k( 48) = ( 0.3671875 -0.2119958 0.2998073), wk = 0.0023753 k( 49) = ( 0.3750000 -0.2165064 0.3061862), wk = 0.0023753 k( 50) = ( 0.3828125 -0.2210169 0.3125651), wk = 0.0023753 k( 51) = ( 0.3906250 -0.2255274 0.3189440), wk = 0.0023753 k( 52) = ( 0.3984375 -0.2300380 0.3253229), wk = 0.0023753 k( 53) = ( 0.4062500 -0.2345485 0.3317017), wk = 0.0023753 k( 54) = ( 0.4140625 -0.2390591 0.3380806), wk = 0.0023753 k( 55) = ( 0.4218750 -0.2435696 0.3444595), wk = 0.0023753 k( 56) = ( 0.4296875 -0.2480802 0.3508384), wk = 0.0023753 k( 57) = ( 0.4375000 -0.2525907 0.3572173), wk = 0.0023753 k( 58) = ( 0.4453125 -0.2571013 0.3635961), wk = 0.0023753 k( 59) = ( 0.4531250 -0.2616118 0.3699750), wk = 0.0023753 k( 60) = ( 0.4609375 -0.2661224 0.3763539), wk = 0.0023753 k( 61) = ( 0.4687500 -0.2706329 0.3827328), wk = 0.0023753 k( 62) = ( 0.4765625 -0.2751435 0.3891117), wk = 0.0023753 k( 63) = ( 0.4843750 -0.2796540 0.3954905), wk = 0.0023753 k( 64) = ( 0.4921875 -0.2841646 0.4018694), wk = 0.0023753 k( 65) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0023753 k( 66) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0023753 k( 67) = ( 0.5000000 -0.2796540 0.4146272), wk = 0.0023753 k( 68) = ( 0.5000000 -0.2706329 0.4210060), wk = 0.0023753 k( 69) = ( 0.5000000 -0.2616118 0.4273849), wk = 0.0023753 k( 70) = ( 0.5000000 -0.2525907 0.4337638), wk = 0.0023753 k( 71) = ( 0.5000000 -0.2435696 0.4401427), wk = 0.0023753 k( 72) = ( 0.5000000 -0.2345485 0.4465216), wk = 0.0023753 k( 73) = ( 0.5000000 -0.2255274 0.4529004), wk = 0.0023753 k( 74) = ( 0.5000000 -0.2165064 0.4592793), wk = 0.0023753 k( 75) = ( 0.5000000 -0.2074853 0.4656582), wk = 0.0023753 k( 76) = ( 0.5000000 -0.1984642 0.4720371), wk = 0.0023753 k( 77) = ( 0.5000000 -0.1894431 0.4784160), wk = 0.0023753 k( 78) = ( 0.5000000 -0.1804220 0.4847948), wk = 0.0023753 k( 79) = ( 0.5000000 -0.1714009 0.4911737), wk = 0.0023753 k( 80) = ( 0.5000000 -0.1623798 0.4975526), wk = 0.0023753 k( 81) = ( 0.5000000 -0.1533587 0.5039315), wk = 0.0023753 k( 82) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0023753 k( 83) = ( 0.5000000 -0.1353165 0.5166892), wk = 0.0023753 k( 84) = ( 0.5000000 -0.1262954 0.5230681), wk = 0.0023753 k( 85) = ( 0.5000000 -0.1172743 0.5294470), wk = 0.0023753 k( 86) = ( 0.5000000 -0.1082532 0.5358259), wk = 0.0023753 k( 87) = ( 0.5000000 -0.0992321 0.5422048), wk = 0.0023753 k( 88) = ( 0.5000000 -0.0902110 0.5485836), wk = 0.0023753 k( 89) = ( 0.5000000 -0.0811899 0.5549625), wk = 0.0023753 k( 90) = ( 0.5000000 -0.0721688 0.5613414), wk = 0.0023753 k( 91) = ( 0.5000000 -0.0631477 0.5677203), wk = 0.0023753 k( 92) = ( 0.5000000 -0.0541266 0.5740992), wk = 0.0023753 k( 93) = ( 0.5000000 -0.0451055 0.5804780), wk = 0.0023753 k( 94) = ( 0.5000000 -0.0360844 0.5868569), wk = 0.0023753 k( 95) = ( 0.5000000 -0.0270633 0.5932358), wk = 0.0023753 k( 96) = ( 0.5000000 -0.0180422 0.5996147), wk = 0.0023753 k( 97) = ( 0.5000000 -0.0090211 0.6059936), wk = 0.0023753 k( 98) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0023753 k( 99) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0023753 k( 100) = ( 0.4945652 0.0094133 0.6123724), wk = 0.0023753 k( 101) = ( 0.4891304 0.0188266 0.6123724), wk = 0.0023753 k( 102) = ( 0.4836956 0.0282400 0.6123724), wk = 0.0023753 k( 103) = ( 0.4782609 0.0376533 0.6123724), wk = 0.0023753 k( 104) = ( 0.4728261 0.0470666 0.6123724), wk = 0.0023753 k( 105) = ( 0.4673913 0.0564799 0.6123724), wk = 0.0023753 k( 106) = ( 0.4619565 0.0658932 0.6123724), wk = 0.0023753 k( 107) = ( 0.4565217 0.0753066 0.6123724), wk = 0.0023753 k( 108) = ( 0.4510870 0.0847199 0.6123724), wk = 0.0023753 k( 109) = ( 0.4456522 0.0941332 0.6123724), wk = 0.0023753 k( 110) = ( 0.4402174 0.1035465 0.6123724), wk = 0.0023753 k( 111) = ( 0.4347826 0.1129598 0.6123724), wk = 0.0023753 k( 112) = ( 0.4293478 0.1223731 0.6123724), wk = 0.0023753 k( 113) = ( 0.4239130 0.1317865 0.6123724), wk = 0.0023753 k( 114) = ( 0.4184783 0.1411998 0.6123724), wk = 0.0023753 k( 115) = ( 0.4130435 0.1506131 0.6123724), wk = 0.0023753 k( 116) = ( 0.4076087 0.1600264 0.6123724), wk = 0.0023753 k( 117) = ( 0.4021739 0.1694398 0.6123724), wk = 0.0023753 k( 118) = ( 0.3967391 0.1788531 0.6123724), wk = 0.0023753 k( 119) = ( 0.3913044 0.1882664 0.6123724), wk = 0.0023753 k( 120) = ( 0.3858696 0.1976797 0.6123724), wk = 0.0023753 k( 121) = ( 0.3804348 0.2070930 0.6123724), wk = 0.0023753 k( 122) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0023753 k( 123) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0023753 k( 124) = ( 0.3694853 0.2133224 0.6033670), wk = 0.0023753 k( 125) = ( 0.3639706 0.2101385 0.5943615), wk = 0.0023753 k( 126) = ( 0.3584559 0.2069546 0.5853560), wk = 0.0023753 k( 127) = ( 0.3529412 0.2037707 0.5763505), wk = 0.0023753 k( 128) = ( 0.3474265 0.2005868 0.5673450), wk = 0.0023753 k( 129) = ( 0.3419118 0.1974028 0.5583396), wk = 0.0023753 k( 130) = ( 0.3363971 0.1942189 0.5493341), wk = 0.0023753 k( 131) = ( 0.3308823 0.1910350 0.5403286), wk = 0.0023753 k( 132) = ( 0.3253677 0.1878511 0.5313231), wk = 0.0023753 k( 133) = ( 0.3198529 0.1846672 0.5223177), wk = 0.0023753 k( 134) = ( 0.3143382 0.1814833 0.5133122), wk = 0.0023753 k( 135) = ( 0.3088235 0.1782993 0.5043067), wk = 0.0023753 k( 136) = ( 0.3033088 0.1751154 0.4953012), wk = 0.0023753 k( 137) = ( 0.2977941 0.1719315 0.4862958), wk = 0.0023753 k( 138) = ( 0.2922794 0.1687476 0.4772903), wk = 0.0023753 k( 139) = ( 0.2867647 0.1655637 0.4682848), wk = 0.0023753 k( 140) = ( 0.2812500 0.1623798 0.4592793), wk = 0.0023753 k( 141) = ( 0.2757353 0.1591958 0.4502739), wk = 0.0023753 k( 142) = ( 0.2702206 0.1560119 0.4412684), wk = 0.0023753 k( 143) = ( 0.2647059 0.1528280 0.4322629), wk = 0.0023753 k( 144) = ( 0.2591912 0.1496441 0.4232574), wk = 0.0023753 k( 145) = ( 0.2536765 0.1464602 0.4142519), wk = 0.0023753 k( 146) = ( 0.2481618 0.1432763 0.4052465), wk = 0.0023753 k( 147) = ( 0.2426471 0.1400923 0.3962410), wk = 0.0023753 k( 148) = ( 0.2371323 0.1369084 0.3872355), wk = 0.0023753 k( 149) = ( 0.2316177 0.1337245 0.3782300), wk = 0.0023753 k( 150) = ( 0.2261029 0.1305406 0.3692246), wk = 0.0023753 k( 151) = ( 0.2205882 0.1273567 0.3602191), wk = 0.0023753 k( 152) = ( 0.2150735 0.1241728 0.3512136), wk = 0.0023753 k( 153) = ( 0.2095588 0.1209888 0.3422081), wk = 0.0023753 k( 154) = ( 0.2040441 0.1178049 0.3332027), wk = 0.0023753 k( 155) = ( 0.1985294 0.1146210 0.3241972), wk = 0.0023753 k( 156) = ( 0.1930147 0.1114371 0.3151917), wk = 0.0023753 k( 157) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0023753 k( 158) = ( 0.1819853 0.1050693 0.2971807), wk = 0.0023753 k( 159) = ( 0.1764706 0.1018853 0.2881753), wk = 0.0023753 k( 160) = ( 0.1709559 0.0987014 0.2791698), wk = 0.0023753 k( 161) = ( 0.1654412 0.0955175 0.2701643), wk = 0.0023753 k( 162) = ( 0.1599265 0.0923336 0.2611588), wk = 0.0023753 k( 163) = ( 0.1544118 0.0891497 0.2521534), wk = 0.0023753 k( 164) = ( 0.1488971 0.0859658 0.2431479), wk = 0.0023753 k( 165) = ( 0.1433823 0.0827818 0.2341424), wk = 0.0023753 k( 166) = ( 0.1378677 0.0795979 0.2251369), wk = 0.0023753 k( 167) = ( 0.1323529 0.0764140 0.2161314), wk = 0.0023753 k( 168) = ( 0.1268382 0.0732301 0.2071260), wk = 0.0023753 k( 169) = ( 0.1213235 0.0700462 0.1981205), wk = 0.0023753 k( 170) = ( 0.1158088 0.0668623 0.1891150), wk = 0.0023753 k( 171) = ( 0.1102941 0.0636783 0.1801095), wk = 0.0023753 k( 172) = ( 0.1047794 0.0604944 0.1711041), wk = 0.0023753 k( 173) = ( 0.0992647 0.0573105 0.1620986), wk = 0.0023753 k( 174) = ( 0.0937500 0.0541266 0.1530931), wk = 0.0023753 k( 175) = ( 0.0882353 0.0509427 0.1440876), wk = 0.0023753 k( 176) = ( 0.0827206 0.0477588 0.1350822), wk = 0.0023753 k( 177) = ( 0.0772059 0.0445748 0.1260767), wk = 0.0023753 k( 178) = ( 0.0716912 0.0413909 0.1170712), wk = 0.0023753 k( 179) = ( 0.0661765 0.0382070 0.1080657), wk = 0.0023753 k( 180) = ( 0.0606618 0.0350231 0.0990603), wk = 0.0023753 k( 181) = ( 0.0551471 0.0318392 0.0900548), wk = 0.0023753 k( 182) = ( 0.0496323 0.0286553 0.0810493), wk = 0.0023753 k( 183) = ( 0.0441177 0.0254713 0.0720438), wk = 0.0023753 k( 184) = ( 0.0386029 0.0222874 0.0630383), wk = 0.0023753 k( 185) = ( 0.0330882 0.0191035 0.0540329), wk = 0.0023753 k( 186) = ( 0.0275735 0.0159196 0.0450274), wk = 0.0023753 k( 187) = ( 0.0220588 0.0127357 0.0360219), wk = 0.0023753 k( 188) = ( 0.0165441 0.0095518 0.0270164), wk = 0.0023753 k( 189) = ( 0.0110294 0.0063678 0.0180110), wk = 0.0023753 k( 190) = ( 0.0055147 0.0031839 0.0090055), wk = 0.0023753 k( 191) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023753 k( 192) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023753 k( 193) = ( 0.0090909 0.0052486 0.0037113), wk = 0.0023753 k( 194) = ( 0.0181818 0.0104973 0.0074227), wk = 0.0023753 k( 195) = ( 0.0272727 0.0157459 0.0111340), wk = 0.0023753 k( 196) = ( 0.0363636 0.0209946 0.0148454), wk = 0.0023753 k( 197) = ( 0.0454546 0.0262432 0.0185567), wk = 0.0023753 k( 198) = ( 0.0545455 0.0314918 0.0222681), wk = 0.0023753 k( 199) = ( 0.0636364 0.0367405 0.0259794), wk = 0.0023753 k( 200) = ( 0.0727273 0.0419891 0.0296908), wk = 0.0023753 k( 201) = ( 0.0818182 0.0472377 0.0334021), wk = 0.0023753 k( 202) = ( 0.0909091 0.0524864 0.0371135), wk = 0.0023753 k( 203) = ( 0.1000000 0.0577350 0.0408248), wk = 0.0023753 k( 204) = ( 0.1090909 0.0629837 0.0445362), wk = 0.0023753 k( 205) = ( 0.1181818 0.0682323 0.0482475), wk = 0.0023753 k( 206) = ( 0.1272727 0.0734809 0.0519589), wk = 0.0023753 k( 207) = ( 0.1363636 0.0787296 0.0556702), wk = 0.0023753 k( 208) = ( 0.1454545 0.0839782 0.0593816), wk = 0.0023753 k( 209) = ( 0.1545455 0.0892269 0.0630929), wk = 0.0023753 k( 210) = ( 0.1636364 0.0944755 0.0668043), wk = 0.0023753 k( 211) = ( 0.1727273 0.0997241 0.0705156), wk = 0.0023753 k( 212) = ( 0.1818182 0.1049728 0.0742270), wk = 0.0023753 k( 213) = ( 0.1909091 0.1102214 0.0779383), wk = 0.0023753 k( 214) = ( 0.2000000 0.1154701 0.0816497), wk = 0.0023753 k( 215) = ( 0.2090909 0.1207187 0.0853610), wk = 0.0023753 k( 216) = ( 0.2181818 0.1259673 0.0890724), wk = 0.0023753 k( 217) = ( 0.2272727 0.1312160 0.0927837), wk = 0.0023753 k( 218) = ( 0.2363636 0.1364646 0.0964951), wk = 0.0023753 k( 219) = ( 0.2454545 0.1417133 0.1002064), wk = 0.0023753 k( 220) = ( 0.2545455 0.1469619 0.1039177), wk = 0.0023753 k( 221) = ( 0.2636364 0.1522105 0.1076291), wk = 0.0023753 k( 222) = ( 0.2727273 0.1574592 0.1113404), wk = 0.0023753 k( 223) = ( 0.2818182 0.1627078 0.1150518), wk = 0.0023753 k( 224) = ( 0.2909091 0.1679564 0.1187631), wk = 0.0023753 k( 225) = ( 0.3000000 0.1732051 0.1224745), wk = 0.0023753 k( 226) = ( 0.3090909 0.1784537 0.1261858), wk = 0.0023753 k( 227) = ( 0.3181818 0.1837024 0.1298972), wk = 0.0023753 k( 228) = ( 0.3272727 0.1889510 0.1336085), wk = 0.0023753 k( 229) = ( 0.3363636 0.1941996 0.1373199), wk = 0.0023753 k( 230) = ( 0.3454546 0.1994483 0.1410312), wk = 0.0023753 k( 231) = ( 0.3545454 0.2046969 0.1447426), wk = 0.0023753 k( 232) = ( 0.3636364 0.2099456 0.1484539), wk = 0.0023753 k( 233) = ( 0.3727273 0.2151942 0.1521653), wk = 0.0023753 k( 234) = ( 0.3818182 0.2204428 0.1558766), wk = 0.0023753 k( 235) = ( 0.3909091 0.2256915 0.1595880), wk = 0.0023753 k( 236) = ( 0.4000000 0.2309401 0.1632993), wk = 0.0023753 k( 237) = ( 0.4090909 0.2361887 0.1670107), wk = 0.0023753 k( 238) = ( 0.4181818 0.2414374 0.1707220), wk = 0.0023753 k( 239) = ( 0.4272727 0.2466860 0.1744334), wk = 0.0023753 k( 240) = ( 0.4363636 0.2519347 0.1781447), wk = 0.0023753 k( 241) = ( 0.4454546 0.2571833 0.1818561), wk = 0.0023753 k( 242) = ( 0.4545455 0.2624319 0.1855674), wk = 0.0023753 k( 243) = ( 0.4636364 0.2676806 0.1892788), wk = 0.0023753 k( 244) = ( 0.4727273 0.2729292 0.1929901), wk = 0.0023753 k( 245) = ( 0.4818182 0.2781779 0.1967014), wk = 0.0023753 k( 246) = ( 0.4909091 0.2834265 0.2004128), wk = 0.0023753 k( 247) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0023753 k( 248) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0023753 k( 249) = ( 0.5032051 0.2794227 0.2093581), wk = 0.0023753 k( 250) = ( 0.5064103 0.2701703 0.2145921), wk = 0.0023753 k( 251) = ( 0.5096154 0.2609179 0.2198260), wk = 0.0023753 k( 252) = ( 0.5128205 0.2516655 0.2250600), wk = 0.0023753 k( 253) = ( 0.5160256 0.2424131 0.2302939), wk = 0.0023753 k( 254) = ( 0.5192308 0.2331607 0.2355279), wk = 0.0023753 k( 255) = ( 0.5224359 0.2239083 0.2407618), wk = 0.0023753 k( 256) = ( 0.5256410 0.2146559 0.2459958), wk = 0.0023753 k( 257) = ( 0.5288462 0.2054035 0.2512297), wk = 0.0023753 k( 258) = ( 0.5320513 0.1961511 0.2564637), wk = 0.0023753 k( 259) = ( 0.5352564 0.1868986 0.2616976), wk = 0.0023753 k( 260) = ( 0.5384615 0.1776462 0.2669316), wk = 0.0023753 k( 261) = ( 0.5416667 0.1683938 0.2721655), wk = 0.0023753 k( 262) = ( 0.5448718 0.1591414 0.2773995), wk = 0.0023753 k( 263) = ( 0.5480769 0.1498890 0.2826334), wk = 0.0023753 k( 264) = ( 0.5512820 0.1406366 0.2878674), wk = 0.0023753 k( 265) = ( 0.5544872 0.1313842 0.2931013), wk = 0.0023753 k( 266) = ( 0.5576923 0.1221318 0.2983353), wk = 0.0023753 k( 267) = ( 0.5608974 0.1128794 0.3035692), wk = 0.0023753 k( 268) = ( 0.5641026 0.1036270 0.3088032), wk = 0.0023753 k( 269) = ( 0.5673077 0.0943746 0.3140371), wk = 0.0023753 k( 270) = ( 0.5705128 0.0851222 0.3192711), wk = 0.0023753 k( 271) = ( 0.5737180 0.0758697 0.3245051), wk = 0.0023753 k( 272) = ( 0.5769231 0.0666173 0.3297390), wk = 0.0023753 k( 273) = ( 0.5801282 0.0573649 0.3349730), wk = 0.0023753 k( 274) = ( 0.5833333 0.0481125 0.3402069), wk = 0.0023753 k( 275) = ( 0.5865385 0.0388601 0.3454409), wk = 0.0023753 k( 276) = ( 0.5897436 0.0296077 0.3506748), wk = 0.0023753 k( 277) = ( 0.5929487 0.0203553 0.3559088), wk = 0.0023753 k( 278) = ( 0.5961538 0.0111029 0.3611427), wk = 0.0023753 k( 279) = ( 0.5993590 0.0018505 0.3663767), wk = 0.0023753 k( 280) = ( 0.6025641 -0.0074019 0.3716106), wk = 0.0023753 k( 281) = ( 0.6057692 -0.0166543 0.3768446), wk = 0.0023753 k( 282) = ( 0.6089744 -0.0259067 0.3820785), wk = 0.0023753 k( 283) = ( 0.6121795 -0.0351591 0.3873125), wk = 0.0023753 k( 284) = ( 0.6153846 -0.0444116 0.3925464), wk = 0.0023753 k( 285) = ( 0.6185897 -0.0536640 0.3977804), wk = 0.0023753 k( 286) = ( 0.6217949 -0.0629164 0.4030143), wk = 0.0023753 k( 287) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0023753 k( 288) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0023753 k( 289) = ( 0.6195652 -0.0690310 0.4171232), wk = 0.0023753 k( 290) = ( 0.6141304 -0.0658932 0.4259982), wk = 0.0023753 k( 291) = ( 0.6086957 -0.0627555 0.4348732), wk = 0.0023753 k( 292) = ( 0.6032609 -0.0596177 0.4437481), wk = 0.0023753 k( 293) = ( 0.5978261 -0.0564799 0.4526231), wk = 0.0023753 k( 294) = ( 0.5923913 -0.0533421 0.4614981), wk = 0.0023753 k( 295) = ( 0.5869565 -0.0502044 0.4703730), wk = 0.0023753 k( 296) = ( 0.5815217 -0.0470666 0.4792480), wk = 0.0023753 k( 297) = ( 0.5760870 -0.0439288 0.4881230), wk = 0.0023753 k( 298) = ( 0.5706522 -0.0407910 0.4969979), wk = 0.0023753 k( 299) = ( 0.5652174 -0.0376533 0.5058729), wk = 0.0023753 k( 300) = ( 0.5597826 -0.0345155 0.5147478), wk = 0.0023753 k( 301) = ( 0.5543478 -0.0313777 0.5236228), wk = 0.0023753 k( 302) = ( 0.5489130 -0.0282400 0.5324978), wk = 0.0023753 k( 303) = ( 0.5434783 -0.0251022 0.5413727), wk = 0.0023753 k( 304) = ( 0.5380435 -0.0219644 0.5502477), wk = 0.0023753 k( 305) = ( 0.5326087 -0.0188266 0.5591227), wk = 0.0023753 k( 306) = ( 0.5271739 -0.0156889 0.5679976), wk = 0.0023753 k( 307) = ( 0.5217391 -0.0125511 0.5768726), wk = 0.0023753 k( 308) = ( 0.5163043 -0.0094133 0.5857475), wk = 0.0023753 k( 309) = ( 0.5108696 -0.0062755 0.5946225), wk = 0.0023753 k( 310) = ( 0.5054348 -0.0031378 0.6034975), wk = 0.0023753 k( 311) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0023753 k( 312) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0023753 k( 313) = ( 0.5000000 0.0064150 0.6033002), wk = 0.0023753 k( 314) = ( 0.5000000 0.0128300 0.5942281), wk = 0.0023753 k( 315) = ( 0.5000000 0.0192450 0.5851559), wk = 0.0023753 k( 316) = ( 0.5000000 0.0256600 0.5760837), wk = 0.0023753 k( 317) = ( 0.5000000 0.0320750 0.5670115), wk = 0.0023753 k( 318) = ( 0.5000000 0.0384900 0.5579393), wk = 0.0023753 k( 319) = ( 0.5000000 0.0449050 0.5488671), wk = 0.0023753 k( 320) = ( 0.5000000 0.0513200 0.5397950), wk = 0.0023753 k( 321) = ( 0.5000000 0.0577350 0.5307228), wk = 0.0023753 k( 322) = ( 0.5000000 0.0641500 0.5216506), wk = 0.0023753 k( 323) = ( 0.5000000 0.0705650 0.5125784), wk = 0.0023753 k( 324) = ( 0.5000000 0.0769800 0.5035062), wk = 0.0023753 k( 325) = ( 0.5000000 0.0833950 0.4944340), wk = 0.0023753 k( 326) = ( 0.5000000 0.0898100 0.4853619), wk = 0.0023753 k( 327) = ( 0.5000000 0.0962250 0.4762897), wk = 0.0023753 k( 328) = ( 0.5000000 0.1026400 0.4672175), wk = 0.0023753 k( 329) = ( 0.5000000 0.1090550 0.4581453), wk = 0.0023753 k( 330) = ( 0.5000000 0.1154701 0.4490731), wk = 0.0023753 k( 331) = ( 0.5000000 0.1218851 0.4400009), wk = 0.0023753 k( 332) = ( 0.5000000 0.1283001 0.4309288), wk = 0.0023753 k( 333) = ( 0.5000000 0.1347151 0.4218566), wk = 0.0023753 k( 334) = ( 0.5000000 0.1411301 0.4127844), wk = 0.0023753 k( 335) = ( 0.5000000 0.1475451 0.4037122), wk = 0.0023753 k( 336) = ( 0.5000000 0.1539601 0.3946400), wk = 0.0023753 k( 337) = ( 0.5000000 0.1603751 0.3855678), wk = 0.0023753 k( 338) = ( 0.5000000 0.1667901 0.3764957), wk = 0.0023753 k( 339) = ( 0.5000000 0.1732051 0.3674235), wk = 0.0023753 k( 340) = ( 0.5000000 0.1796201 0.3583513), wk = 0.0023753 k( 341) = ( 0.5000000 0.1860351 0.3492791), wk = 0.0023753 k( 342) = ( 0.5000000 0.1924501 0.3402069), wk = 0.0023753 k( 343) = ( 0.5000000 0.1988651 0.3311347), wk = 0.0023753 k( 344) = ( 0.5000000 0.2052801 0.3220625), wk = 0.0023753 k( 345) = ( 0.5000000 0.2116951 0.3129904), wk = 0.0023753 k( 346) = ( 0.5000000 0.2181101 0.3039182), wk = 0.0023753 k( 347) = ( 0.5000000 0.2245251 0.2948460), wk = 0.0023753 k( 348) = ( 0.5000000 0.2309401 0.2857738), wk = 0.0023753 k( 349) = ( 0.5000000 0.2373551 0.2767016), wk = 0.0023753 k( 350) = ( 0.5000000 0.2437701 0.2676294), wk = 0.0023753 k( 351) = ( 0.5000000 0.2501851 0.2585572), wk = 0.0023753 k( 352) = ( 0.5000000 0.2566001 0.2494851), wk = 0.0023753 k( 353) = ( 0.5000000 0.2630151 0.2404129), wk = 0.0023753 k( 354) = ( 0.5000000 0.2694301 0.2313407), wk = 0.0023753 k( 355) = ( 0.5000000 0.2758451 0.2222685), wk = 0.0023753 k( 356) = ( 0.5000000 0.2822601 0.2131963), wk = 0.0023753 k( 357) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0023753 k( 358) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0023753 k( 359) = ( 0.4967949 0.2868247 0.2145921), wk = 0.0023753 k( 360) = ( 0.4935897 0.2849742 0.2250600), wk = 0.0023753 k( 361) = ( 0.4903846 0.2831237 0.2355279), wk = 0.0023753 k( 362) = ( 0.4871795 0.2812732 0.2459958), wk = 0.0023753 k( 363) = ( 0.4839744 0.2794227 0.2564637), wk = 0.0023753 k( 364) = ( 0.4807692 0.2775722 0.2669316), wk = 0.0023753 k( 365) = ( 0.4775641 0.2757218 0.2773995), wk = 0.0023753 k( 366) = ( 0.4743590 0.2738713 0.2878674), wk = 0.0023753 k( 367) = ( 0.4711538 0.2720208 0.2983353), wk = 0.0023753 k( 368) = ( 0.4679487 0.2701703 0.3088032), wk = 0.0023753 k( 369) = ( 0.4647436 0.2683198 0.3192711), wk = 0.0023753 k( 370) = ( 0.4615385 0.2664694 0.3297390), wk = 0.0023753 k( 371) = ( 0.4583333 0.2646189 0.3402069), wk = 0.0023753 k( 372) = ( 0.4551282 0.2627684 0.3506748), wk = 0.0023753 k( 373) = ( 0.4519231 0.2609179 0.3611427), wk = 0.0023753 k( 374) = ( 0.4487179 0.2590674 0.3716106), wk = 0.0023753 k( 375) = ( 0.4455128 0.2572169 0.3820785), wk = 0.0023753 k( 376) = ( 0.4423077 0.2553665 0.3925464), wk = 0.0023753 k( 377) = ( 0.4391026 0.2535160 0.4030143), wk = 0.0023753 k( 378) = ( 0.4358974 0.2516655 0.4134822), wk = 0.0023753 k( 379) = ( 0.4326923 0.2498150 0.4239501), wk = 0.0023753 k( 380) = ( 0.4294872 0.2479645 0.4344181), wk = 0.0023753 k( 381) = ( 0.4262821 0.2461141 0.4448860), wk = 0.0023753 k( 382) = ( 0.4230769 0.2442636 0.4553539), wk = 0.0023753 k( 383) = ( 0.4198718 0.2424131 0.4658218), wk = 0.0023753 k( 384) = ( 0.4166667 0.2405626 0.4762897), wk = 0.0023753 k( 385) = ( 0.4134615 0.2387121 0.4867576), wk = 0.0023753 k( 386) = ( 0.4102564 0.2368616 0.4972255), wk = 0.0023753 k( 387) = ( 0.4070513 0.2350112 0.5076934), wk = 0.0023753 k( 388) = ( 0.4038462 0.2331607 0.5181613), wk = 0.0023753 k( 389) = ( 0.4006410 0.2313102 0.5286292), wk = 0.0023753 k( 390) = ( 0.3974359 0.2294597 0.5390971), wk = 0.0023753 k( 391) = ( 0.3942308 0.2276092 0.5495650), wk = 0.0023753 k( 392) = ( 0.3910256 0.2257588 0.5600329), wk = 0.0023753 k( 393) = ( 0.3878205 0.2239083 0.5705008), wk = 0.0023753 k( 394) = ( 0.3846154 0.2220578 0.5809687), wk = 0.0023753 k( 395) = ( 0.3814103 0.2202073 0.5914366), wk = 0.0023753 k( 396) = ( 0.3782051 0.2183568 0.6019045), wk = 0.0023753 k( 397) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0023753 k( 398) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0023753 k( 399) = ( 0.6195652 -0.0815821 0.4082483), wk = 0.0023753 k( 400) = ( 0.6141304 -0.0909954 0.4082483), wk = 0.0023753 k( 401) = ( 0.6086957 -0.1004087 0.4082483), wk = 0.0023753 k( 402) = ( 0.6032609 -0.1098221 0.4082483), wk = 0.0023753 k( 403) = ( 0.5978261 -0.1192354 0.4082483), wk = 0.0023753 k( 404) = ( 0.5923913 -0.1286487 0.4082483), wk = 0.0023753 k( 405) = ( 0.5869565 -0.1380620 0.4082483), wk = 0.0023753 k( 406) = ( 0.5815217 -0.1474753 0.4082483), wk = 0.0023753 k( 407) = ( 0.5760870 -0.1568887 0.4082483), wk = 0.0023753 k( 408) = ( 0.5706522 -0.1663020 0.4082483), wk = 0.0023753 k( 409) = ( 0.5652174 -0.1757153 0.4082483), wk = 0.0023753 k( 410) = ( 0.5597826 -0.1851286 0.4082483), wk = 0.0023753 k( 411) = ( 0.5543478 -0.1945419 0.4082483), wk = 0.0023753 k( 412) = ( 0.5489130 -0.2039553 0.4082483), wk = 0.0023753 k( 413) = ( 0.5434783 -0.2133686 0.4082483), wk = 0.0023753 k( 414) = ( 0.5380435 -0.2227819 0.4082483), wk = 0.0023753 k( 415) = ( 0.5326087 -0.2321952 0.4082483), wk = 0.0023753 k( 416) = ( 0.5271739 -0.2416085 0.4082483), wk = 0.0023753 k( 417) = ( 0.5217391 -0.2510219 0.4082483), wk = 0.0023753 k( 418) = ( 0.5163043 -0.2604352 0.4082483), wk = 0.0023753 k( 419) = ( 0.5108696 -0.2698485 0.4082483), wk = 0.0023753 k( 420) = ( 0.5054348 -0.2792618 0.4082483), wk = 0.0023753 k( 421) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0023753 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023753 k( 2) = ( 0.0078125 0.0000000 0.0078125), wk = 0.0023753 k( 3) = ( 0.0156250 0.0000000 0.0156250), wk = 0.0023753 k( 4) = ( 0.0234375 -0.0000000 0.0234375), wk = 0.0023753 k( 5) = ( 0.0312500 0.0000000 0.0312500), wk = 0.0023753 k( 6) = ( 0.0390625 -0.0000000 0.0390625), wk = 0.0023753 k( 7) = ( 0.0468750 -0.0000000 0.0468750), wk = 0.0023753 k( 8) = ( 0.0546875 -0.0000000 0.0546875), wk = 0.0023753 k( 9) = ( 0.0625000 0.0000000 0.0625000), wk = 0.0023753 k( 10) = ( 0.0703125 -0.0000000 0.0703125), wk = 0.0023753 k( 11) = ( 0.0781250 -0.0000000 0.0781250), wk = 0.0023753 k( 12) = ( 0.0859375 0.0000000 0.0859375), wk = 0.0023753 k( 13) = ( 0.0937500 -0.0000000 0.0937500), wk = 0.0023753 k( 14) = ( 0.1015625 -0.0000000 0.1015625), wk = 0.0023753 k( 15) = ( 0.1093750 -0.0000000 0.1093750), wk = 0.0023753 k( 16) = ( 0.1171875 -0.0000000 0.1171875), wk = 0.0023753 k( 17) = ( 0.1250000 0.0000000 0.1250000), wk = 0.0023753 k( 18) = ( 0.1328125 0.0000000 0.1328125), wk = 0.0023753 k( 19) = ( 0.1406250 -0.0000000 0.1406250), wk = 0.0023753 k( 20) = ( 0.1484375 -0.0000000 0.1484375), wk = 0.0023753 k( 21) = ( 0.1562500 -0.0000000 0.1562500), wk = 0.0023753 k( 22) = ( 0.1640625 0.0000000 0.1640625), wk = 0.0023753 k( 23) = ( 0.1718750 0.0000000 0.1718750), wk = 0.0023753 k( 24) = ( 0.1796875 -0.0000000 0.1796875), wk = 0.0023753 k( 25) = ( 0.1875000 -0.0000000 0.1875000), wk = 0.0023753 k( 26) = ( 0.1953125 -0.0000000 0.1953125), wk = 0.0023753 k( 27) = ( 0.2031250 -0.0000000 0.2031250), wk = 0.0023753 k( 28) = ( 0.2109375 -0.0000000 0.2109375), wk = 0.0023753 k( 29) = ( 0.2187500 -0.0000000 0.2187500), wk = 0.0023753 k( 30) = ( 0.2265625 -0.0000000 0.2265625), wk = 0.0023753 k( 31) = ( 0.2343750 -0.0000000 0.2343750), wk = 0.0023753 k( 32) = ( 0.2421875 -0.0000000 0.2421875), wk = 0.0023753 k( 33) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0023753 k( 34) = ( 0.2578125 0.0000000 0.2578125), wk = 0.0023753 k( 35) = ( 0.2656250 0.0000000 0.2656250), wk = 0.0023753 k( 36) = ( 0.2734375 0.0000000 0.2734375), wk = 0.0023753 k( 37) = ( 0.2812500 -0.0000000 0.2812500), wk = 0.0023753 k( 38) = ( 0.2890625 -0.0000000 0.2890625), wk = 0.0023753 k( 39) = ( 0.2968750 -0.0000000 0.2968750), wk = 0.0023753 k( 40) = ( 0.3046875 -0.0000000 0.3046875), wk = 0.0023753 k( 41) = ( 0.3125000 -0.0000000 0.3125000), wk = 0.0023753 k( 42) = ( 0.3203125 0.0000000 0.3203125), wk = 0.0023753 k( 43) = ( 0.3281250 0.0000000 0.3281250), wk = 0.0023753 k( 44) = ( 0.3359375 0.0000000 0.3359375), wk = 0.0023753 k( 45) = ( 0.3437500 0.0000000 0.3437500), wk = 0.0023753 k( 46) = ( 0.3515625 -0.0000000 0.3515625), wk = 0.0023753 k( 47) = ( 0.3593750 -0.0000000 0.3593750), wk = 0.0023753 k( 48) = ( 0.3671875 -0.0000000 0.3671875), wk = 0.0023753 k( 49) = ( 0.3750000 -0.0000000 0.3750000), wk = 0.0023753 k( 50) = ( 0.3828125 -0.0000000 0.3828125), wk = 0.0023753 k( 51) = ( 0.3906250 -0.0000000 0.3906250), wk = 0.0023753 k( 52) = ( 0.3984375 -0.0000000 0.3984375), wk = 0.0023753 k( 53) = ( 0.4062500 -0.0000000 0.4062500), wk = 0.0023753 k( 54) = ( 0.4140625 -0.0000000 0.4140625), wk = 0.0023753 k( 55) = ( 0.4218750 -0.0000000 0.4218750), wk = 0.0023753 k( 56) = ( 0.4296875 -0.0000000 0.4296875), wk = 0.0023753 k( 57) = ( 0.4375000 -0.0000000 0.4375000), wk = 0.0023753 k( 58) = ( 0.4453125 -0.0000000 0.4453125), wk = 0.0023753 k( 59) = ( 0.4531250 -0.0000000 0.4531250), wk = 0.0023753 k( 60) = ( 0.4609375 -0.0000000 0.4609375), wk = 0.0023753 k( 61) = ( 0.4687500 -0.0000000 0.4687500), wk = 0.0023753 k( 62) = ( 0.4765625 -0.0000000 0.4765625), wk = 0.0023753 k( 63) = ( 0.4843750 -0.0000000 0.4843750), wk = 0.0023753 k( 64) = ( 0.4921875 -0.0000000 0.4921875), wk = 0.0023753 k( 65) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0023753 k( 66) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0023753 k( 67) = ( 0.5000000 0.0078125 0.5078125), wk = 0.0023753 k( 68) = ( 0.5000000 0.0156250 0.5156250), wk = 0.0023753 k( 69) = ( 0.5000000 0.0234375 0.5234375), wk = 0.0023753 k( 70) = ( 0.5000000 0.0312500 0.5312500), wk = 0.0023753 k( 71) = ( 0.5000000 0.0390625 0.5390625), wk = 0.0023753 k( 72) = ( 0.5000000 0.0468750 0.5468750), wk = 0.0023753 k( 73) = ( 0.5000000 0.0546875 0.5546875), wk = 0.0023753 k( 74) = ( 0.5000000 0.0625000 0.5625000), wk = 0.0023753 k( 75) = ( 0.5000000 0.0703125 0.5703125), wk = 0.0023753 k( 76) = ( 0.5000000 0.0781250 0.5781250), wk = 0.0023753 k( 77) = ( 0.5000000 0.0859375 0.5859375), wk = 0.0023753 k( 78) = ( 0.5000000 0.0937500 0.5937500), wk = 0.0023753 k( 79) = ( 0.5000000 0.1015625 0.6015625), wk = 0.0023753 k( 80) = ( 0.5000000 0.1093750 0.6093750), wk = 0.0023753 k( 81) = ( 0.5000000 0.1171875 0.6171875), wk = 0.0023753 k( 82) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0023753 k( 83) = ( 0.5000000 0.1328125 0.6328125), wk = 0.0023753 k( 84) = ( 0.5000000 0.1406250 0.6406250), wk = 0.0023753 k( 85) = ( 0.5000000 0.1484375 0.6484375), wk = 0.0023753 k( 86) = ( 0.5000000 0.1562500 0.6562500), wk = 0.0023753 k( 87) = ( 0.5000000 0.1640625 0.6640625), wk = 0.0023753 k( 88) = ( 0.5000000 0.1718750 0.6718750), wk = 0.0023753 k( 89) = ( 0.5000000 0.1796875 0.6796875), wk = 0.0023753 k( 90) = ( 0.5000000 0.1875000 0.6875000), wk = 0.0023753 k( 91) = ( 0.5000000 0.1953125 0.6953125), wk = 0.0023753 k( 92) = ( 0.5000000 0.2031250 0.7031250), wk = 0.0023753 k( 93) = ( 0.5000000 0.2109375 0.7109375), wk = 0.0023753 k( 94) = ( 0.5000000 0.2187500 0.7187500), wk = 0.0023753 k( 95) = ( 0.5000000 0.2265625 0.7265625), wk = 0.0023753 k( 96) = ( 0.5000000 0.2343750 0.7343750), wk = 0.0023753 k( 97) = ( 0.5000000 0.2421875 0.7421875), wk = 0.0023753 k( 98) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0023753 k( 99) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0023753 k( 100) = ( 0.4945652 0.2554348 0.7500000), wk = 0.0023753 k( 101) = ( 0.4891304 0.2608696 0.7500000), wk = 0.0023753 k( 102) = ( 0.4836956 0.2663044 0.7500000), wk = 0.0023753 k( 103) = ( 0.4782609 0.2717391 0.7500000), wk = 0.0023753 k( 104) = ( 0.4728261 0.2771739 0.7500000), wk = 0.0023753 k( 105) = ( 0.4673913 0.2826087 0.7500000), wk = 0.0023753 k( 106) = ( 0.4619565 0.2880435 0.7500000), wk = 0.0023753 k( 107) = ( 0.4565217 0.2934783 0.7500000), wk = 0.0023753 k( 108) = ( 0.4510870 0.2989130 0.7500000), wk = 0.0023753 k( 109) = ( 0.4456522 0.3043478 0.7500000), wk = 0.0023753 k( 110) = ( 0.4402174 0.3097826 0.7500000), wk = 0.0023753 k( 111) = ( 0.4347826 0.3152174 0.7500000), wk = 0.0023753 k( 112) = ( 0.4293478 0.3206522 0.7500000), wk = 0.0023753 k( 113) = ( 0.4239130 0.3260870 0.7500000), wk = 0.0023753 k( 114) = ( 0.4184783 0.3315217 0.7500000), wk = 0.0023753 k( 115) = ( 0.4130435 0.3369565 0.7500000), wk = 0.0023753 k( 116) = ( 0.4076087 0.3423913 0.7500000), wk = 0.0023753 k( 117) = ( 0.4021739 0.3478261 0.7500000), wk = 0.0023753 k( 118) = ( 0.3967391 0.3532609 0.7500000), wk = 0.0023753 k( 119) = ( 0.3913044 0.3586956 0.7500000), wk = 0.0023753 k( 120) = ( 0.3858696 0.3641304 0.7500000), wk = 0.0023753 k( 121) = ( 0.3804348 0.3695652 0.7500000), wk = 0.0023753 k( 122) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0023753 k( 123) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0023753 k( 124) = ( 0.3694853 0.3694853 0.7389706), wk = 0.0023753 k( 125) = ( 0.3639706 0.3639706 0.7279412), wk = 0.0023753 k( 126) = ( 0.3584559 0.3584559 0.7169118), wk = 0.0023753 k( 127) = ( 0.3529412 0.3529412 0.7058823), wk = 0.0023753 k( 128) = ( 0.3474265 0.3474265 0.6948529), wk = 0.0023753 k( 129) = ( 0.3419118 0.3419118 0.6838235), wk = 0.0023753 k( 130) = ( 0.3363971 0.3363971 0.6727941), wk = 0.0023753 k( 131) = ( 0.3308823 0.3308824 0.6617647), wk = 0.0023753 k( 132) = ( 0.3253677 0.3253677 0.6507353), wk = 0.0023753 k( 133) = ( 0.3198529 0.3198529 0.6397059), wk = 0.0023753 k( 134) = ( 0.3143382 0.3143382 0.6286765), wk = 0.0023753 k( 135) = ( 0.3088235 0.3088235 0.6176471), wk = 0.0023753 k( 136) = ( 0.3033088 0.3033088 0.6066177), wk = 0.0023753 k( 137) = ( 0.2977941 0.2977941 0.5955882), wk = 0.0023753 k( 138) = ( 0.2922794 0.2922794 0.5845588), wk = 0.0023753 k( 139) = ( 0.2867647 0.2867647 0.5735294), wk = 0.0023753 k( 140) = ( 0.2812500 0.2812500 0.5625000), wk = 0.0023753 k( 141) = ( 0.2757353 0.2757353 0.5514706), wk = 0.0023753 k( 142) = ( 0.2702206 0.2702206 0.5404412), wk = 0.0023753 k( 143) = ( 0.2647059 0.2647059 0.5294118), wk = 0.0023753 k( 144) = ( 0.2591912 0.2591912 0.5183823), wk = 0.0023753 k( 145) = ( 0.2536765 0.2536765 0.5073529), wk = 0.0023753 k( 146) = ( 0.2481618 0.2481618 0.4963235), wk = 0.0023753 k( 147) = ( 0.2426471 0.2426471 0.4852941), wk = 0.0023753 k( 148) = ( 0.2371323 0.2371323 0.4742647), wk = 0.0023753 k( 149) = ( 0.2316177 0.2316177 0.4632353), wk = 0.0023753 k( 150) = ( 0.2261029 0.2261029 0.4522059), wk = 0.0023753 k( 151) = ( 0.2205882 0.2205882 0.4411765), wk = 0.0023753 k( 152) = ( 0.2150735 0.2150735 0.4301471), wk = 0.0023753 k( 153) = ( 0.2095588 0.2095588 0.4191177), wk = 0.0023753 k( 154) = ( 0.2040441 0.2040441 0.4080882), wk = 0.0023753 k( 155) = ( 0.1985294 0.1985294 0.3970588), wk = 0.0023753 k( 156) = ( 0.1930147 0.1930147 0.3860294), wk = 0.0023753 k( 157) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0023753 k( 158) = ( 0.1819853 0.1819853 0.3639706), wk = 0.0023753 k( 159) = ( 0.1764706 0.1764706 0.3529412), wk = 0.0023753 k( 160) = ( 0.1709559 0.1709559 0.3419118), wk = 0.0023753 k( 161) = ( 0.1654412 0.1654412 0.3308823), wk = 0.0023753 k( 162) = ( 0.1599265 0.1599265 0.3198529), wk = 0.0023753 k( 163) = ( 0.1544118 0.1544118 0.3088235), wk = 0.0023753 k( 164) = ( 0.1488971 0.1488971 0.2977941), wk = 0.0023753 k( 165) = ( 0.1433823 0.1433824 0.2867647), wk = 0.0023753 k( 166) = ( 0.1378677 0.1378677 0.2757353), wk = 0.0023753 k( 167) = ( 0.1323529 0.1323529 0.2647059), wk = 0.0023753 k( 168) = ( 0.1268382 0.1268382 0.2536765), wk = 0.0023753 k( 169) = ( 0.1213235 0.1213235 0.2426471), wk = 0.0023753 k( 170) = ( 0.1158088 0.1158088 0.2316177), wk = 0.0023753 k( 171) = ( 0.1102941 0.1102941 0.2205882), wk = 0.0023753 k( 172) = ( 0.1047794 0.1047794 0.2095588), wk = 0.0023753 k( 173) = ( 0.0992647 0.0992647 0.1985294), wk = 0.0023753 k( 174) = ( 0.0937500 0.0937500 0.1875000), wk = 0.0023753 k( 175) = ( 0.0882353 0.0882353 0.1764706), wk = 0.0023753 k( 176) = ( 0.0827206 0.0827206 0.1654412), wk = 0.0023753 k( 177) = ( 0.0772059 0.0772059 0.1544118), wk = 0.0023753 k( 178) = ( 0.0716912 0.0716912 0.1433823), wk = 0.0023753 k( 179) = ( 0.0661765 0.0661765 0.1323529), wk = 0.0023753 k( 180) = ( 0.0606618 0.0606618 0.1213235), wk = 0.0023753 k( 181) = ( 0.0551471 0.0551471 0.1102941), wk = 0.0023753 k( 182) = ( 0.0496323 0.0496323 0.0992647), wk = 0.0023753 k( 183) = ( 0.0441177 0.0441177 0.0882353), wk = 0.0023753 k( 184) = ( 0.0386029 0.0386029 0.0772059), wk = 0.0023753 k( 185) = ( 0.0330882 0.0330882 0.0661765), wk = 0.0023753 k( 186) = ( 0.0275735 0.0275735 0.0551471), wk = 0.0023753 k( 187) = ( 0.0220588 0.0220588 0.0441177), wk = 0.0023753 k( 188) = ( 0.0165441 0.0165441 0.0330882), wk = 0.0023753 k( 189) = ( 0.0110294 0.0110294 0.0220588), wk = 0.0023753 k( 190) = ( 0.0055147 0.0055147 0.0110294), wk = 0.0023753 k( 191) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023753 k( 192) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023753 k( 193) = ( 0.0090909 0.0090909 0.0090909), wk = 0.0023753 k( 194) = ( 0.0181818 0.0181818 0.0181818), wk = 0.0023753 k( 195) = ( 0.0272727 0.0272727 0.0272727), wk = 0.0023753 k( 196) = ( 0.0363636 0.0363636 0.0363636), wk = 0.0023753 k( 197) = ( 0.0454546 0.0454546 0.0454546), wk = 0.0023753 k( 198) = ( 0.0545455 0.0545455 0.0545455), wk = 0.0023753 k( 199) = ( 0.0636364 0.0636364 0.0636364), wk = 0.0023753 k( 200) = ( 0.0727273 0.0727273 0.0727273), wk = 0.0023753 k( 201) = ( 0.0818182 0.0818182 0.0818182), wk = 0.0023753 k( 202) = ( 0.0909091 0.0909091 0.0909091), wk = 0.0023753 k( 203) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0023753 k( 204) = ( 0.1090909 0.1090909 0.1090909), wk = 0.0023753 k( 205) = ( 0.1181818 0.1181818 0.1181818), wk = 0.0023753 k( 206) = ( 0.1272727 0.1272727 0.1272727), wk = 0.0023753 k( 207) = ( 0.1363636 0.1363636 0.1363636), wk = 0.0023753 k( 208) = ( 0.1454545 0.1454545 0.1454545), wk = 0.0023753 k( 209) = ( 0.1545455 0.1545455 0.1545455), wk = 0.0023753 k( 210) = ( 0.1636364 0.1636364 0.1636364), wk = 0.0023753 k( 211) = ( 0.1727273 0.1727273 0.1727273), wk = 0.0023753 k( 212) = ( 0.1818182 0.1818182 0.1818182), wk = 0.0023753 k( 213) = ( 0.1909091 0.1909091 0.1909091), wk = 0.0023753 k( 214) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0023753 k( 215) = ( 0.2090909 0.2090909 0.2090909), wk = 0.0023753 k( 216) = ( 0.2181818 0.2181818 0.2181818), wk = 0.0023753 k( 217) = ( 0.2272727 0.2272727 0.2272727), wk = 0.0023753 k( 218) = ( 0.2363636 0.2363636 0.2363636), wk = 0.0023753 k( 219) = ( 0.2454545 0.2454545 0.2454546), wk = 0.0023753 k( 220) = ( 0.2545455 0.2545455 0.2545455), wk = 0.0023753 k( 221) = ( 0.2636364 0.2636364 0.2636364), wk = 0.0023753 k( 222) = ( 0.2727273 0.2727273 0.2727273), wk = 0.0023753 k( 223) = ( 0.2818182 0.2818182 0.2818182), wk = 0.0023753 k( 224) = ( 0.2909091 0.2909091 0.2909091), wk = 0.0023753 k( 225) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0023753 k( 226) = ( 0.3090909 0.3090909 0.3090909), wk = 0.0023753 k( 227) = ( 0.3181818 0.3181818 0.3181818), wk = 0.0023753 k( 228) = ( 0.3272727 0.3272727 0.3272727), wk = 0.0023753 k( 229) = ( 0.3363636 0.3363636 0.3363636), wk = 0.0023753 k( 230) = ( 0.3454546 0.3454546 0.3454546), wk = 0.0023753 k( 231) = ( 0.3545454 0.3545454 0.3545454), wk = 0.0023753 k( 232) = ( 0.3636364 0.3636364 0.3636364), wk = 0.0023753 k( 233) = ( 0.3727273 0.3727273 0.3727273), wk = 0.0023753 k( 234) = ( 0.3818182 0.3818182 0.3818182), wk = 0.0023753 k( 235) = ( 0.3909091 0.3909091 0.3909091), wk = 0.0023753 k( 236) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0023753 k( 237) = ( 0.4090909 0.4090909 0.4090909), wk = 0.0023753 k( 238) = ( 0.4181818 0.4181818 0.4181818), wk = 0.0023753 k( 239) = ( 0.4272727 0.4272727 0.4272727), wk = 0.0023753 k( 240) = ( 0.4363636 0.4363636 0.4363636), wk = 0.0023753 k( 241) = ( 0.4454546 0.4454546 0.4454546), wk = 0.0023753 k( 242) = ( 0.4545455 0.4545455 0.4545455), wk = 0.0023753 k( 243) = ( 0.4636364 0.4636364 0.4636364), wk = 0.0023753 k( 244) = ( 0.4727273 0.4727273 0.4727273), wk = 0.0023753 k( 245) = ( 0.4818182 0.4818182 0.4818182), wk = 0.0023753 k( 246) = ( 0.4909091 0.4909091 0.4909091), wk = 0.0023753 k( 247) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0023753 k( 248) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0023753 k( 249) = ( 0.5032051 0.4935897 0.5032051), wk = 0.0023753 k( 250) = ( 0.5064103 0.4871795 0.5064103), wk = 0.0023753 k( 251) = ( 0.5096154 0.4807692 0.5096154), wk = 0.0023753 k( 252) = ( 0.5128205 0.4743590 0.5128205), wk = 0.0023753 k( 253) = ( 0.5160256 0.4679487 0.5160256), wk = 0.0023753 k( 254) = ( 0.5192308 0.4615385 0.5192308), wk = 0.0023753 k( 255) = ( 0.5224359 0.4551282 0.5224359), wk = 0.0023753 k( 256) = ( 0.5256410 0.4487180 0.5256410), wk = 0.0023753 k( 257) = ( 0.5288462 0.4423077 0.5288462), wk = 0.0023753 k( 258) = ( 0.5320513 0.4358974 0.5320513), wk = 0.0023753 k( 259) = ( 0.5352564 0.4294872 0.5352564), wk = 0.0023753 k( 260) = ( 0.5384615 0.4230769 0.5384615), wk = 0.0023753 k( 261) = ( 0.5416667 0.4166667 0.5416667), wk = 0.0023753 k( 262) = ( 0.5448718 0.4102564 0.5448718), wk = 0.0023753 k( 263) = ( 0.5480769 0.4038462 0.5480769), wk = 0.0023753 k( 264) = ( 0.5512820 0.3974359 0.5512820), wk = 0.0023753 k( 265) = ( 0.5544872 0.3910256 0.5544872), wk = 0.0023753 k( 266) = ( 0.5576923 0.3846154 0.5576923), wk = 0.0023753 k( 267) = ( 0.5608974 0.3782051 0.5608974), wk = 0.0023753 k( 268) = ( 0.5641026 0.3717949 0.5641026), wk = 0.0023753 k( 269) = ( 0.5673077 0.3653846 0.5673077), wk = 0.0023753 k( 270) = ( 0.5705128 0.3589744 0.5705128), wk = 0.0023753 k( 271) = ( 0.5737180 0.3525641 0.5737180), wk = 0.0023753 k( 272) = ( 0.5769231 0.3461538 0.5769231), wk = 0.0023753 k( 273) = ( 0.5801282 0.3397436 0.5801282), wk = 0.0023753 k( 274) = ( 0.5833333 0.3333333 0.5833333), wk = 0.0023753 k( 275) = ( 0.5865385 0.3269231 0.5865385), wk = 0.0023753 k( 276) = ( 0.5897436 0.3205128 0.5897436), wk = 0.0023753 k( 277) = ( 0.5929487 0.3141026 0.5929487), wk = 0.0023753 k( 278) = ( 0.5961538 0.3076923 0.5961538), wk = 0.0023753 k( 279) = ( 0.5993590 0.3012821 0.5993590), wk = 0.0023753 k( 280) = ( 0.6025641 0.2948718 0.6025641), wk = 0.0023753 k( 281) = ( 0.6057692 0.2884615 0.6057692), wk = 0.0023753 k( 282) = ( 0.6089744 0.2820513 0.6089744), wk = 0.0023753 k( 283) = ( 0.6121795 0.2756410 0.6121795), wk = 0.0023753 k( 284) = ( 0.6153846 0.2692308 0.6153846), wk = 0.0023753 k( 285) = ( 0.6185897 0.2628205 0.6185897), wk = 0.0023753 k( 286) = ( 0.6217949 0.2564103 0.6217949), wk = 0.0023753 k( 287) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0023753 k( 288) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0023753 k( 289) = ( 0.6195652 0.2500000 0.6304348), wk = 0.0023753 k( 290) = ( 0.6141304 0.2500000 0.6358696), wk = 0.0023753 k( 291) = ( 0.6086957 0.2500000 0.6413043), wk = 0.0023753 k( 292) = ( 0.6032609 0.2500000 0.6467391), wk = 0.0023753 k( 293) = ( 0.5978261 0.2500000 0.6521739), wk = 0.0023753 k( 294) = ( 0.5923913 0.2500000 0.6576087), wk = 0.0023753 k( 295) = ( 0.5869565 0.2500000 0.6630435), wk = 0.0023753 k( 296) = ( 0.5815217 0.2500000 0.6684783), wk = 0.0023753 k( 297) = ( 0.5760870 0.2500000 0.6739130), wk = 0.0023753 k( 298) = ( 0.5706522 0.2500000 0.6793478), wk = 0.0023753 k( 299) = ( 0.5652174 0.2500000 0.6847826), wk = 0.0023753 k( 300) = ( 0.5597826 0.2500000 0.6902174), wk = 0.0023753 k( 301) = ( 0.5543478 0.2500000 0.6956522), wk = 0.0023753 k( 302) = ( 0.5489130 0.2500000 0.7010870), wk = 0.0023753 k( 303) = ( 0.5434783 0.2500000 0.7065217), wk = 0.0023753 k( 304) = ( 0.5380435 0.2500000 0.7119565), wk = 0.0023753 k( 305) = ( 0.5326087 0.2500000 0.7173913), wk = 0.0023753 k( 306) = ( 0.5271739 0.2500000 0.7228261), wk = 0.0023753 k( 307) = ( 0.5217391 0.2500000 0.7282609), wk = 0.0023753 k( 308) = ( 0.5163043 0.2500000 0.7336957), wk = 0.0023753 k( 309) = ( 0.5108696 0.2500000 0.7391304), wk = 0.0023753 k( 310) = ( 0.5054348 0.2500000 0.7445652), wk = 0.0023753 k( 311) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0023753 k( 312) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0023753 k( 313) = ( 0.5000000 0.2555556 0.7444444), wk = 0.0023753 k( 314) = ( 0.5000000 0.2611111 0.7388889), wk = 0.0023753 k( 315) = ( 0.5000000 0.2666667 0.7333333), wk = 0.0023753 k( 316) = ( 0.5000000 0.2722222 0.7277778), wk = 0.0023753 k( 317) = ( 0.5000000 0.2777778 0.7222222), wk = 0.0023753 k( 318) = ( 0.5000000 0.2833333 0.7166667), wk = 0.0023753 k( 319) = ( 0.5000000 0.2888889 0.7111111), wk = 0.0023753 k( 320) = ( 0.5000000 0.2944444 0.7055556), wk = 0.0023753 k( 321) = ( 0.5000000 0.3000000 0.7000000), wk = 0.0023753 k( 322) = ( 0.5000000 0.3055556 0.6944444), wk = 0.0023753 k( 323) = ( 0.5000000 0.3111111 0.6888889), wk = 0.0023753 k( 324) = ( 0.5000000 0.3166667 0.6833333), wk = 0.0023753 k( 325) = ( 0.5000000 0.3222222 0.6777778), wk = 0.0023753 k( 326) = ( 0.5000000 0.3277778 0.6722222), wk = 0.0023753 k( 327) = ( 0.5000000 0.3333333 0.6666667), wk = 0.0023753 k( 328) = ( 0.5000000 0.3388889 0.6611111), wk = 0.0023753 k( 329) = ( 0.5000000 0.3444444 0.6555556), wk = 0.0023753 k( 330) = ( 0.5000000 0.3500000 0.6500000), wk = 0.0023753 k( 331) = ( 0.5000000 0.3555556 0.6444444), wk = 0.0023753 k( 332) = ( 0.5000000 0.3611111 0.6388889), wk = 0.0023753 k( 333) = ( 0.5000000 0.3666667 0.6333333), wk = 0.0023753 k( 334) = ( 0.5000000 0.3722222 0.6277778), wk = 0.0023753 k( 335) = ( 0.5000000 0.3777778 0.6222222), wk = 0.0023753 k( 336) = ( 0.5000000 0.3833333 0.6166667), wk = 0.0023753 k( 337) = ( 0.5000000 0.3888889 0.6111111), wk = 0.0023753 k( 338) = ( 0.5000000 0.3944444 0.6055556), wk = 0.0023753 k( 339) = ( 0.5000000 0.4000000 0.6000000), wk = 0.0023753 k( 340) = ( 0.5000000 0.4055556 0.5944444), wk = 0.0023753 k( 341) = ( 0.5000000 0.4111111 0.5888889), wk = 0.0023753 k( 342) = ( 0.5000000 0.4166667 0.5833333), wk = 0.0023753 k( 343) = ( 0.5000000 0.4222222 0.5777778), wk = 0.0023753 k( 344) = ( 0.5000000 0.4277778 0.5722222), wk = 0.0023753 k( 345) = ( 0.5000000 0.4333333 0.5666667), wk = 0.0023753 k( 346) = ( 0.5000000 0.4388889 0.5611111), wk = 0.0023753 k( 347) = ( 0.5000000 0.4444444 0.5555556), wk = 0.0023753 k( 348) = ( 0.5000000 0.4500000 0.5500000), wk = 0.0023753 k( 349) = ( 0.5000000 0.4555556 0.5444444), wk = 0.0023753 k( 350) = ( 0.5000000 0.4611111 0.5388889), wk = 0.0023753 k( 351) = ( 0.5000000 0.4666667 0.5333333), wk = 0.0023753 k( 352) = ( 0.5000000 0.4722222 0.5277778), wk = 0.0023753 k( 353) = ( 0.5000000 0.4777778 0.5222222), wk = 0.0023753 k( 354) = ( 0.5000000 0.4833333 0.5166667), wk = 0.0023753 k( 355) = ( 0.5000000 0.4888889 0.5111111), wk = 0.0023753 k( 356) = ( 0.5000000 0.4944444 0.5055556), wk = 0.0023753 k( 357) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0023753 k( 358) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0023753 k( 359) = ( 0.4967949 0.4967949 0.5064103), wk = 0.0023753 k( 360) = ( 0.4935897 0.4935897 0.5128205), wk = 0.0023753 k( 361) = ( 0.4903846 0.4903846 0.5192308), wk = 0.0023753 k( 362) = ( 0.4871795 0.4871795 0.5256410), wk = 0.0023753 k( 363) = ( 0.4839744 0.4839744 0.5320513), wk = 0.0023753 k( 364) = ( 0.4807692 0.4807692 0.5384615), wk = 0.0023753 k( 365) = ( 0.4775641 0.4775641 0.5448718), wk = 0.0023753 k( 366) = ( 0.4743590 0.4743590 0.5512820), wk = 0.0023753 k( 367) = ( 0.4711538 0.4711538 0.5576923), wk = 0.0023753 k( 368) = ( 0.4679487 0.4679487 0.5641026), wk = 0.0023753 k( 369) = ( 0.4647436 0.4647436 0.5705128), wk = 0.0023753 k( 370) = ( 0.4615385 0.4615385 0.5769231), wk = 0.0023753 k( 371) = ( 0.4583333 0.4583333 0.5833333), wk = 0.0023753 k( 372) = ( 0.4551282 0.4551282 0.5897436), wk = 0.0023753 k( 373) = ( 0.4519231 0.4519231 0.5961539), wk = 0.0023753 k( 374) = ( 0.4487179 0.4487180 0.6025641), wk = 0.0023753 k( 375) = ( 0.4455128 0.4455128 0.6089744), wk = 0.0023753 k( 376) = ( 0.4423077 0.4423077 0.6153846), wk = 0.0023753 k( 377) = ( 0.4391026 0.4391026 0.6217949), wk = 0.0023753 k( 378) = ( 0.4358974 0.4358974 0.6282051), wk = 0.0023753 k( 379) = ( 0.4326923 0.4326923 0.6346154), wk = 0.0023753 k( 380) = ( 0.4294872 0.4294872 0.6410256), wk = 0.0023753 k( 381) = ( 0.4262821 0.4262821 0.6474359), wk = 0.0023753 k( 382) = ( 0.4230769 0.4230769 0.6538462), wk = 0.0023753 k( 383) = ( 0.4198718 0.4198718 0.6602564), wk = 0.0023753 k( 384) = ( 0.4166667 0.4166667 0.6666667), wk = 0.0023753 k( 385) = ( 0.4134615 0.4134615 0.6730769), wk = 0.0023753 k( 386) = ( 0.4102564 0.4102564 0.6794872), wk = 0.0023753 k( 387) = ( 0.4070513 0.4070513 0.6858974), wk = 0.0023753 k( 388) = ( 0.4038462 0.4038462 0.6923077), wk = 0.0023753 k( 389) = ( 0.4006410 0.4006410 0.6987180), wk = 0.0023753 k( 390) = ( 0.3974359 0.3974359 0.7051282), wk = 0.0023753 k( 391) = ( 0.3942308 0.3942308 0.7115385), wk = 0.0023753 k( 392) = ( 0.3910256 0.3910256 0.7179487), wk = 0.0023753 k( 393) = ( 0.3878205 0.3878205 0.7243590), wk = 0.0023753 k( 394) = ( 0.3846154 0.3846154 0.7307692), wk = 0.0023753 k( 395) = ( 0.3814103 0.3814103 0.7371795), wk = 0.0023753 k( 396) = ( 0.3782051 0.3782051 0.7435897), wk = 0.0023753 k( 397) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0023753 k( 398) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0023753 k( 399) = ( 0.6195652 0.2391304 0.6195652), wk = 0.0023753 k( 400) = ( 0.6141304 0.2282609 0.6141304), wk = 0.0023753 k( 401) = ( 0.6086957 0.2173913 0.6086957), wk = 0.0023753 k( 402) = ( 0.6032609 0.2065217 0.6032609), wk = 0.0023753 k( 403) = ( 0.5978261 0.1956522 0.5978261), wk = 0.0023753 k( 404) = ( 0.5923913 0.1847826 0.5923913), wk = 0.0023753 k( 405) = ( 0.5869565 0.1739130 0.5869565), wk = 0.0023753 k( 406) = ( 0.5815217 0.1630435 0.5815217), wk = 0.0023753 k( 407) = ( 0.5760870 0.1521739 0.5760870), wk = 0.0023753 k( 408) = ( 0.5706522 0.1413043 0.5706522), wk = 0.0023753 k( 409) = ( 0.5652174 0.1304348 0.5652174), wk = 0.0023753 k( 410) = ( 0.5597826 0.1195652 0.5597826), wk = 0.0023753 k( 411) = ( 0.5543478 0.1086956 0.5543478), wk = 0.0023753 k( 412) = ( 0.5489130 0.0978261 0.5489130), wk = 0.0023753 k( 413) = ( 0.5434783 0.0869565 0.5434783), wk = 0.0023753 k( 414) = ( 0.5380435 0.0760870 0.5380435), wk = 0.0023753 k( 415) = ( 0.5326087 0.0652174 0.5326087), wk = 0.0023753 k( 416) = ( 0.5271739 0.0543478 0.5271739), wk = 0.0023753 k( 417) = ( 0.5217391 0.0434783 0.5217391), wk = 0.0023753 k( 418) = ( 0.5163043 0.0326087 0.5163043), wk = 0.0023753 k( 419) = ( 0.5108696 0.0217391 0.5108696), wk = 0.0023753 k( 420) = ( 0.5054348 0.0108696 0.5054348), wk = 0.0023753 k( 421) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0023753 Dense grid: 89115 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 20107 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 144, 18) NL pseudopotentials 0.07 Mb ( 72, 62) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2476) G-vector shells 0.00 Mb ( 578) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.16 Mb ( 144, 72) Each subspace H/S matrix 0.00 Mb ( 18, 18) Each matrix 0.03 Mb ( 62, 2, 18) The potential is recalculated from file : ./BeAlB.save/charge-density.dat Starting wfc are 26 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.4 secs Computing kpt #: 2 total cpu time spent up to now is 2.5 secs Computing kpt #: 3 total cpu time spent up to now is 2.7 secs Computing kpt #: 4 total cpu time spent up to now is 2.9 secs Computing kpt #: 5 total cpu time spent up to now is 3.0 secs Computing kpt #: 6 total cpu time spent up to now is 3.2 secs Computing kpt #: 7 total cpu time spent up to now is 3.3 secs Computing kpt #: 8 total cpu time spent up to now is 3.5 secs Computing kpt #: 9 total cpu time spent up to now is 3.7 secs Computing kpt #: 10 total cpu time spent up to now is 3.9 secs Computing kpt #: 11 total cpu time spent up to now is 4.0 secs Computing kpt #: 12 total cpu time spent up to now is 4.2 secs Computing kpt #: 13 total cpu time spent up to now is 4.6 secs Computing kpt #: 14 total cpu time spent up to now is 4.8 secs Computing kpt #: 15 total cpu time spent up to now is 5.0 secs Computing kpt #: 16 total cpu time spent up to now is 5.2 secs Computing kpt #: 17 total cpu time spent up to now is 5.3 secs Computing kpt #: 18 total cpu time spent up to now is 5.5 secs Computing kpt #: 19 total cpu time spent up to now is 5.7 secs Computing kpt #: 20 total cpu time spent up to now is 5.9 secs Computing kpt #: 21 total cpu time spent up to now is 6.1 secs Computing kpt #: 22 total cpu time spent up to now is 6.2 secs Computing kpt #: 23 total cpu time spent up to now is 6.4 secs Computing kpt #: 24 total cpu time spent up to now is 6.6 secs Computing kpt #: 25 total cpu time spent up to now is 6.7 secs Computing kpt #: 26 total cpu time spent up to now is 6.9 secs Computing kpt #: 27 total cpu time spent up to now is 7.1 secs Computing kpt #: 28 total cpu time spent up to now is 7.2 secs Computing kpt #: 29 total cpu time spent up to now is 7.4 secs Computing kpt #: 30 total cpu time spent up to now is 7.6 secs Computing kpt #: 31 total cpu time spent up to now is 7.7 secs Computing kpt #: 32 total cpu time spent up to now is 7.9 secs Computing kpt #: 33 total cpu time spent up to now is 8.1 secs Computing kpt #: 34 total cpu time spent up to now is 8.2 secs Computing kpt #: 35 total cpu time spent up to now is 8.4 secs Computing kpt #: 36 total cpu time spent up to now is 8.5 secs Computing kpt #: 37 total cpu time spent up to now is 8.7 secs Computing kpt #: 38 total cpu time spent up to now is 8.9 secs Computing kpt #: 39 total cpu time spent up to now is 9.0 secs Computing kpt #: 40 total cpu time spent up to now is 9.2 secs Computing kpt #: 41 total cpu time spent up to now is 9.3 secs Computing kpt #: 42 total cpu time spent up to now is 9.5 secs Computing kpt #: 43 total cpu time spent up to now is 9.6 secs Computing kpt #: 44 total cpu time spent up to now is 9.8 secs Computing kpt #: 45 total cpu time spent up to now is 9.9 secs Computing kpt #: 46 total cpu time spent up to now is 10.1 secs Computing kpt #: 47 total cpu time spent up to now is 10.2 secs Computing kpt #: 48 total cpu time spent up to now is 10.4 secs Computing kpt #: 49 total cpu time spent up to now is 10.5 secs Computing kpt #: 50 total cpu time spent up to now is 10.7 secs Computing kpt #: 51 total cpu time spent up to now is 10.9 secs Computing kpt #: 52 total cpu time spent up to now is 11.0 secs Computing kpt #: 53 total cpu time spent up to now is 11.2 secs Computing kpt #: 54 total cpu time spent up to now is 11.4 secs Computing kpt #: 55 total cpu time spent up to now is 11.5 secs Computing kpt #: 56 total cpu time spent up to now is 11.7 secs Computing kpt #: 57 total cpu time spent up to now is 11.8 secs Computing kpt #: 58 total cpu time spent up to now is 12.0 secs Computing kpt #: 59 total cpu time spent up to now is 12.1 secs Computing kpt #: 60 total cpu time spent up to now is 12.3 secs Computing kpt #: 61 total cpu time spent up to now is 12.5 secs Computing kpt #: 62 total cpu time spent up to now is 12.6 secs Computing kpt #: 63 total cpu time spent up to now is 12.8 secs Computing kpt #: 64 total cpu time spent up to now is 12.9 secs Computing kpt #: 65 total cpu time spent up to now is 13.1 secs Computing kpt #: 66 total cpu time spent up to now is 13.2 secs Computing kpt #: 67 total cpu time spent up to now is 13.4 secs Computing kpt #: 68 total cpu time spent up to now is 13.6 secs Computing kpt #: 69 total cpu time spent up to now is 13.7 secs Computing kpt #: 70 total cpu time spent up to now is 14.0 secs Computing kpt #: 71 total cpu time spent up to now is 14.2 secs Computing kpt #: 72 total cpu time spent up to now is 14.5 secs Computing kpt #: 73 total cpu time spent up to now is 15.0 secs Computing kpt #: 74 total cpu time spent up to now is 15.4 secs Computing kpt #: 75 total cpu time spent up to now is 15.7 secs Computing kpt #: 76 total cpu time spent up to now is 16.0 secs Computing kpt #: 77 total cpu time spent up to now is 16.2 secs Computing kpt #: 78 total cpu time spent up to now is 16.4 secs Computing kpt #: 79 total cpu time spent up to now is 16.5 secs Computing kpt #: 80 total cpu time spent up to now is 16.7 secs Computing kpt #: 81 total cpu time spent up to now is 16.9 secs Computing kpt #: 82 total cpu time spent up to now is 17.1 secs Computing kpt #: 83 total cpu time spent up to now is 17.3 secs Computing kpt #: 84 total cpu time spent up to now is 17.4 secs Computing kpt #: 85 total cpu time spent up to now is 17.6 secs Computing kpt #: 86 total cpu time spent up to now is 17.8 secs Computing kpt #: 87 total cpu time spent up to now is 17.9 secs Computing kpt #: 88 total cpu time spent up to now is 18.1 secs Computing kpt #: 89 total cpu time spent up to now is 18.2 secs Computing kpt #: 90 total cpu time spent up to now is 18.4 secs Computing kpt #: 91 total cpu time spent up to now is 18.5 secs Computing kpt #: 92 total cpu time spent up to now is 18.6 secs Computing kpt #: 93 total cpu time spent up to now is 18.8 secs Computing kpt #: 94 total cpu time spent up to now is 18.9 secs Computing kpt #: 95 total cpu time spent up to now is 19.1 secs Computing kpt #: 96 total cpu time spent up to now is 19.2 secs Computing kpt #: 97 total cpu time spent up to now is 19.4 secs Computing kpt #: 98 total cpu time spent up to now is 19.5 secs Computing kpt #: 99 total cpu time spent up to now is 19.7 secs Computing kpt #: 100 total cpu time spent up to now is 19.8 secs Computing kpt #: 101 total cpu time spent up to now is 19.9 secs Computing kpt #: 102 total cpu time spent up to now is 20.1 secs Computing kpt #: 103 total cpu time spent up to now is 20.2 secs Computing kpt #: 104 total cpu time spent up to now is 20.4 secs Computing kpt #: 105 total cpu time spent up to now is 20.5 secs Computing kpt #: 106 total cpu time spent up to now is 20.7 secs Computing kpt #: 107 total cpu time spent up to now is 20.8 secs Computing kpt #: 108 total cpu time spent up to now is 20.9 secs Computing kpt #: 109 total cpu time spent up to now is 21.1 secs Computing kpt #: 110 total cpu time spent up to now is 21.2 secs Computing kpt #: 111 total cpu time spent up to now is 21.4 secs Computing kpt #: 112 total cpu time spent up to now is 21.5 secs Computing kpt #: 113 total cpu time spent up to now is 21.7 secs Computing kpt #: 114 total cpu time spent up to now is 21.9 secs Computing kpt #: 115 total cpu time spent up to now is 22.0 secs Computing kpt #: 116 total cpu time spent up to now is 22.2 secs Computing kpt #: 117 total cpu time spent up to now is 22.4 secs Computing kpt #: 118 total cpu time spent up to now is 22.6 secs Computing kpt #: 119 total cpu time spent up to now is 22.8 secs Computing kpt #: 120 total cpu time spent up to now is 23.0 secs Computing kpt #: 121 total cpu time spent up to now is 23.1 secs Computing kpt #: 122 total cpu time spent up to now is 23.3 secs Computing kpt #: 123 total cpu time spent up to now is 23.5 secs Computing kpt #: 124 total cpu time spent up to now is 23.7 secs Computing kpt #: 125 total cpu time spent up to now is 23.9 secs Computing kpt #: 126 total cpu time spent up to now is 24.1 secs Computing kpt #: 127 total cpu time spent up to now is 24.3 secs Computing kpt #: 128 total cpu time spent up to now is 24.5 secs Computing kpt #: 129 total cpu time spent up to now is 24.8 secs Computing kpt #: 130 total cpu time spent up to now is 25.0 secs Computing kpt #: 131 total cpu time spent up to now is 25.2 secs Computing kpt #: 132 total cpu time spent up to now is 25.4 secs Computing kpt #: 133 total cpu time spent up to now is 25.7 secs Computing kpt #: 134 total cpu time spent up to now is 25.8 secs Computing kpt #: 135 total cpu time spent up to now is 26.0 secs Computing kpt #: 136 total cpu time spent up to now is 26.2 secs Computing kpt #: 137 total cpu time spent up to now is 26.4 secs Computing kpt #: 138 total cpu time spent up to now is 26.5 secs Computing kpt #: 139 total cpu time spent up to now is 26.7 secs Computing kpt #: 140 total cpu time spent up to now is 26.9 secs Computing kpt #: 141 total cpu time spent up to now is 27.1 secs Computing kpt #: 142 total cpu time spent up to now is 27.3 secs Computing kpt #: 143 total cpu time spent up to now is 27.4 secs Computing kpt #: 144 total cpu time spent up to now is 27.6 secs Computing kpt #: 145 total cpu time spent up to now is 27.8 secs Computing kpt #: 146 total cpu time spent up to now is 28.0 secs Computing kpt #: 147 total cpu time spent up to now is 28.1 secs Computing kpt #: 148 total cpu time spent up to now is 28.3 secs Computing kpt #: 149 total cpu time spent up to now is 28.5 secs Computing kpt #: 150 total cpu time spent up to now is 28.7 secs Computing kpt #: 151 total cpu time spent up to now is 28.9 secs Computing kpt #: 152 total cpu time spent up to now is 29.0 secs Computing kpt #: 153 total cpu time spent up to now is 29.2 secs Computing kpt #: 154 total cpu time spent up to now is 29.5 secs Computing kpt #: 155 total cpu time spent up to now is 29.7 secs Computing kpt #: 156 total cpu time spent up to now is 29.9 secs Computing kpt #: 157 total cpu time spent up to now is 30.1 secs Computing kpt #: 158 total cpu time spent up to now is 30.3 secs Computing kpt #: 159 total cpu time spent up to now is 30.5 secs Computing kpt #: 160 total cpu time spent up to now is 30.7 secs Computing kpt #: 161 total cpu time spent up to now is 30.9 secs Computing kpt #: 162 total cpu time spent up to now is 31.1 secs Computing kpt #: 163 total cpu time spent up to now is 31.3 secs Computing kpt #: 164 total cpu time spent up to now is 31.5 secs Computing kpt #: 165 total cpu time spent up to now is 31.7 secs Computing kpt #: 166 total cpu time spent up to now is 31.9 secs Computing kpt #: 167 total cpu time spent up to now is 32.0 secs Computing kpt #: 168 total cpu time spent up to now is 32.2 secs Computing kpt #: 169 total cpu time spent up to now is 32.4 secs Computing kpt #: 170 total cpu time spent up to now is 32.6 secs Computing kpt #: 171 total cpu time spent up to now is 32.9 secs Computing kpt #: 172 total cpu time spent up to now is 33.1 secs Computing kpt #: 173 total cpu time spent up to now is 33.2 secs Computing kpt #: 174 total cpu time spent up to now is 33.4 secs Computing kpt #: 175 total cpu time spent up to now is 33.6 secs Computing kpt #: 176 total cpu time spent up to now is 33.8 secs Computing kpt #: 177 total cpu time spent up to now is 34.0 secs Computing kpt #: 178 total cpu time spent up to now is 34.1 secs Computing kpt #: 179 total cpu time spent up to now is 34.3 secs Computing kpt #: 180 total cpu time spent up to now is 34.5 secs Computing kpt #: 181 total cpu time spent up to now is 34.7 secs Computing kpt #: 182 total cpu time spent up to now is 34.9 secs Computing kpt #: 183 total cpu time spent up to now is 35.0 secs Computing kpt #: 184 total cpu time spent up to now is 35.2 secs Computing kpt #: 185 total cpu time spent up to now is 35.4 secs Computing kpt #: 186 total cpu time spent up to now is 35.5 secs Computing kpt #: 187 total cpu time spent up to now is 35.7 secs Computing kpt #: 188 total cpu time spent up to now is 35.9 secs Computing kpt #: 189 total cpu time spent up to now is 36.0 secs Computing kpt #: 190 total cpu time spent up to now is 36.2 secs Computing kpt #: 191 total cpu time spent up to now is 36.3 secs Computing kpt #: 192 total cpu time spent up to now is 36.5 secs Computing kpt #: 193 total cpu time spent up to now is 36.7 secs Computing kpt #: 194 total cpu time spent up to now is 36.8 secs Computing kpt #: 195 total cpu time spent up to now is 37.0 secs Computing kpt #: 196 total cpu time spent up to now is 37.1 secs Computing kpt #: 197 total cpu time spent up to now is 37.3 secs Computing kpt #: 198 total cpu time spent up to now is 37.5 secs Computing kpt #: 199 total cpu time spent up to now is 37.6 secs Computing kpt #: 200 total cpu time spent up to now is 37.8 secs Computing kpt #: 201 total cpu time spent up to now is 38.0 secs Computing kpt #: 202 total cpu time spent up to now is 38.1 secs Computing kpt #: 203 total cpu time spent up to now is 38.3 secs Computing kpt #: 204 total cpu time spent up to now is 38.5 secs Computing kpt #: 205 total cpu time spent up to now is 38.6 secs Computing kpt #: 206 total cpu time spent up to now is 38.8 secs Computing kpt #: 207 total cpu time spent up to now is 39.0 secs Computing kpt #: 208 total cpu time spent up to now is 39.2 secs Computing kpt #: 209 total cpu time spent up to now is 39.4 secs Computing kpt #: 210 total cpu time spent up to now is 39.5 secs Computing kpt #: 211 total cpu time spent up to now is 39.7 secs Computing kpt #: 212 total cpu time spent up to now is 39.9 secs Computing kpt #: 213 total cpu time spent up to now is 40.1 secs Computing kpt #: 214 total cpu time spent up to now is 40.3 secs Computing kpt #: 215 total cpu time spent up to now is 40.5 secs Computing kpt #: 216 total cpu time spent up to now is 40.7 secs Computing kpt #: 217 total cpu time spent up to now is 40.9 secs Computing kpt #: 218 total cpu time spent up to now is 41.1 secs Computing kpt #: 219 total cpu time spent up to now is 41.2 secs Computing kpt #: 220 total cpu time spent up to now is 41.4 secs Computing kpt #: 221 total cpu time spent up to now is 41.6 secs Computing kpt #: 222 total cpu time spent up to now is 41.8 secs Computing kpt #: 223 total cpu time spent up to now is 42.0 secs Computing kpt #: 224 total cpu time spent up to now is 42.1 secs Computing kpt #: 225 total cpu time spent up to now is 42.3 secs Computing kpt #: 226 total cpu time spent up to now is 42.5 secs Computing kpt #: 227 total cpu time spent up to now is 42.7 secs Computing kpt #: 228 total cpu time spent up to now is 42.8 secs Computing kpt #: 229 total cpu time spent up to now is 43.0 secs Computing kpt #: 230 total cpu time spent up to now is 43.2 secs Computing kpt #: 231 total cpu time spent up to now is 43.3 secs Computing kpt #: 232 total cpu time spent up to now is 43.5 secs Computing kpt #: 233 total cpu time spent up to now is 43.7 secs Computing kpt #: 234 total cpu time spent up to now is 43.8 secs Computing kpt #: 235 total cpu time spent up to now is 44.0 secs Computing kpt #: 236 total cpu time spent up to now is 44.2 secs Computing kpt #: 237 total cpu time spent up to now is 44.3 secs Computing kpt #: 238 total cpu time spent up to now is 44.5 secs Computing kpt #: 239 total cpu time spent up to now is 44.7 secs Computing kpt #: 240 total cpu time spent up to now is 44.8 secs Computing kpt #: 241 total cpu time spent up to now is 45.0 secs Computing kpt #: 242 total cpu time spent up to now is 45.1 secs Computing kpt #: 243 total cpu time spent up to now is 45.3 secs Computing kpt #: 244 total cpu time spent up to now is 45.4 secs Computing kpt #: 245 total cpu time spent up to now is 45.6 secs Computing kpt #: 246 total cpu time spent up to now is 45.7 secs Computing kpt #: 247 total cpu time spent up to now is 47.6 secs Computing kpt #: 248 total cpu time spent up to now is 47.7 secs Computing kpt #: 249 total cpu time spent up to now is 47.9 secs Computing kpt #: 250 total cpu time spent up to now is 48.0 secs Computing kpt #: 251 total cpu time spent up to now is 48.2 secs Computing kpt #: 252 total cpu time spent up to now is 48.3 secs Computing kpt #: 253 total cpu time spent up to now is 48.5 secs Computing kpt #: 254 total cpu time spent up to now is 48.6 secs Computing kpt #: 255 total cpu time spent up to now is 48.8 secs Computing kpt #: 256 total cpu time spent up to now is 48.9 secs Computing kpt #: 257 total cpu time spent up to now is 49.1 secs Computing kpt #: 258 total cpu time spent up to now is 49.2 secs Computing kpt #: 259 total cpu time spent up to now is 49.4 secs Computing kpt #: 260 total cpu time spent up to now is 49.5 secs Computing kpt #: 261 total cpu time spent up to now is 49.7 secs Computing kpt #: 262 total cpu time spent up to now is 49.9 secs Computing kpt #: 263 total cpu time spent up to now is 50.0 secs Computing kpt #: 264 total cpu time spent up to now is 50.2 secs Computing kpt #: 265 total cpu time spent up to now is 50.4 secs Computing kpt #: 266 total cpu time spent up to now is 50.5 secs Computing kpt #: 267 total cpu time spent up to now is 50.7 secs Computing kpt #: 268 total cpu time spent up to now is 50.9 secs Computing kpt #: 269 total cpu time spent up to now is 51.0 secs Computing kpt #: 270 total cpu time spent up to now is 51.2 secs Computing kpt #: 271 total cpu time spent up to now is 51.4 secs Computing kpt #: 272 total cpu time spent up to now is 51.5 secs Computing kpt #: 273 total cpu time spent up to now is 51.7 secs Computing kpt #: 274 total cpu time spent up to now is 51.9 secs Computing kpt #: 275 total cpu time spent up to now is 52.1 secs Computing kpt #: 276 total cpu time spent up to now is 52.2 secs Computing kpt #: 277 total cpu time spent up to now is 52.4 secs Computing kpt #: 278 total cpu time spent up to now is 52.6 secs Computing kpt #: 279 total cpu time spent up to now is 52.8 secs Computing kpt #: 280 total cpu time spent up to now is 52.9 secs Computing kpt #: 281 total cpu time spent up to now is 53.1 secs Computing kpt #: 282 total cpu time spent up to now is 53.3 secs Computing kpt #: 283 total cpu time spent up to now is 53.5 secs Computing kpt #: 284 total cpu time spent up to now is 53.7 secs Computing kpt #: 285 total cpu time spent up to now is 53.9 secs Computing kpt #: 286 total cpu time spent up to now is 54.1 secs Computing kpt #: 287 total cpu time spent up to now is 54.3 secs Computing kpt #: 288 total cpu time spent up to now is 54.5 secs Computing kpt #: 289 total cpu time spent up to now is 54.7 secs Computing kpt #: 290 total cpu time spent up to now is 54.9 secs Computing kpt #: 291 total cpu time spent up to now is 55.1 secs Computing kpt #: 292 total cpu time spent up to now is 55.3 secs Computing kpt #: 293 total cpu time spent up to now is 55.5 secs Computing kpt #: 294 total cpu time spent up to now is 55.6 secs Computing kpt #: 295 total cpu time spent up to now is 55.8 secs Computing kpt #: 296 total cpu time spent up to now is 56.0 secs Computing kpt #: 297 total cpu time spent up to now is 56.2 secs Computing kpt #: 298 total cpu time spent up to now is 56.3 secs Computing kpt #: 299 total cpu time spent up to now is 56.5 secs Computing kpt #: 300 total cpu time spent up to now is 56.6 secs Computing kpt #: 301 total cpu time spent up to now is 56.8 secs Computing kpt #: 302 total cpu time spent up to now is 56.9 secs Computing kpt #: 303 total cpu time spent up to now is 57.1 secs Computing kpt #: 304 total cpu time spent up to now is 57.2 secs Computing kpt #: 305 total cpu time spent up to now is 57.4 secs Computing kpt #: 306 total cpu time spent up to now is 57.5 secs Computing kpt #: 307 total cpu time spent up to now is 57.6 secs Computing kpt #: 308 total cpu time spent up to now is 57.8 secs Computing kpt #: 309 total cpu time spent up to now is 57.9 secs Computing kpt #: 310 total cpu time spent up to now is 58.1 secs Computing kpt #: 311 total cpu time spent up to now is 58.2 secs Computing kpt #: 312 total cpu time spent up to now is 58.4 secs Computing kpt #: 313 total cpu time spent up to now is 58.5 secs Computing kpt #: 314 total cpu time spent up to now is 58.6 secs Computing kpt #: 315 total cpu time spent up to now is 58.8 secs Computing kpt #: 316 total cpu time spent up to now is 58.9 secs Computing kpt #: 317 total cpu time spent up to now is 59.1 secs Computing kpt #: 318 total cpu time spent up to now is 59.2 secs Computing kpt #: 319 total cpu time spent up to now is 59.4 secs Computing kpt #: 320 total cpu time spent up to now is 59.5 secs Computing kpt #: 321 total cpu time spent up to now is 59.7 secs Computing kpt #: 322 total cpu time spent up to now is 59.8 secs Computing kpt #: 323 total cpu time spent up to now is 60.0 secs Computing kpt #: 324 total cpu time spent up to now is 60.2 secs Computing kpt #: 325 total cpu time spent up to now is 60.4 secs Computing kpt #: 326 total cpu time spent up to now is 60.6 secs Computing kpt #: 327 total cpu time spent up to now is 60.7 secs Computing kpt #: 328 total cpu time spent up to now is 60.9 secs Computing kpt #: 329 total cpu time spent up to now is 61.2 secs Computing kpt #: 330 total cpu time spent up to now is 61.4 secs Computing kpt #: 331 total cpu time spent up to now is 61.6 secs Computing kpt #: 332 total cpu time spent up to now is 61.8 secs Computing kpt #: 333 total cpu time spent up to now is 62.0 secs Computing kpt #: 334 total cpu time spent up to now is 62.2 secs Computing kpt #: 335 total cpu time spent up to now is 62.4 secs Computing kpt #: 336 total cpu time spent up to now is 62.5 secs Computing kpt #: 337 total cpu time spent up to now is 62.7 secs Computing kpt #: 338 total cpu time spent up to now is 62.9 secs Computing kpt #: 339 total cpu time spent up to now is 63.1 secs Computing kpt #: 340 total cpu time spent up to now is 63.3 secs Computing kpt #: 341 total cpu time spent up to now is 63.4 secs Computing kpt #: 342 total cpu time spent up to now is 63.6 secs Computing kpt #: 343 total cpu time spent up to now is 63.7 secs Computing kpt #: 344 total cpu time spent up to now is 63.9 secs Computing kpt #: 345 total cpu time spent up to now is 64.1 secs Computing kpt #: 346 total cpu time spent up to now is 64.2 secs Computing kpt #: 347 total cpu time spent up to now is 64.4 secs Computing kpt #: 348 total cpu time spent up to now is 64.5 secs Computing kpt #: 349 total cpu time spent up to now is 64.7 secs Computing kpt #: 350 total cpu time spent up to now is 64.8 secs Computing kpt #: 351 total cpu time spent up to now is 65.0 secs Computing kpt #: 352 total cpu time spent up to now is 65.1 secs Computing kpt #: 353 total cpu time spent up to now is 65.3 secs Computing kpt #: 354 total cpu time spent up to now is 65.4 secs Computing kpt #: 355 total cpu time spent up to now is 65.6 secs Computing kpt #: 356 total cpu time spent up to now is 65.7 secs Computing kpt #: 357 total cpu time spent up to now is 65.9 secs Computing kpt #: 358 total cpu time spent up to now is 66.0 secs Computing kpt #: 359 total cpu time spent up to now is 66.2 secs Computing kpt #: 360 total cpu time spent up to now is 66.3 secs Computing kpt #: 361 total cpu time spent up to now is 66.5 secs Computing kpt #: 362 total cpu time spent up to now is 66.6 secs Computing kpt #: 363 total cpu time spent up to now is 66.8 secs Computing kpt #: 364 total cpu time spent up to now is 66.9 secs Computing kpt #: 365 total cpu time spent up to now is 67.1 secs Computing kpt #: 366 total cpu time spent up to now is 67.2 secs Computing kpt #: 367 total cpu time spent up to now is 67.4 secs Computing kpt #: 368 total cpu time spent up to now is 67.5 secs Computing kpt #: 369 total cpu time spent up to now is 67.7 secs Computing kpt #: 370 total cpu time spent up to now is 67.8 secs Computing kpt #: 371 total cpu time spent up to now is 68.0 secs Computing kpt #: 372 total cpu time spent up to now is 68.2 secs Computing kpt #: 373 total cpu time spent up to now is 68.3 secs Computing kpt #: 374 total cpu time spent up to now is 68.5 secs Computing kpt #: 375 total cpu time spent up to now is 68.7 secs Computing kpt #: 376 total cpu time spent up to now is 68.8 secs Computing kpt #: 377 total cpu time spent up to now is 69.0 secs Computing kpt #: 378 total cpu time spent up to now is 69.2 secs Computing kpt #: 379 total cpu time spent up to now is 69.3 secs Computing kpt #: 380 total cpu time spent up to now is 71.0 secs Computing kpt #: 381 total cpu time spent up to now is 71.2 secs Computing kpt #: 382 total cpu time spent up to now is 71.4 secs Computing kpt #: 383 total cpu time spent up to now is 71.5 secs Computing kpt #: 384 total cpu time spent up to now is 71.7 secs Computing kpt #: 385 total cpu time spent up to now is 71.9 secs Computing kpt #: 386 total cpu time spent up to now is 72.1 secs Computing kpt #: 387 total cpu time spent up to now is 72.2 secs Computing kpt #: 388 total cpu time spent up to now is 72.4 secs Computing kpt #: 389 total cpu time spent up to now is 72.6 secs Computing kpt #: 390 total cpu time spent up to now is 72.8 secs Computing kpt #: 391 total cpu time spent up to now is 72.9 secs Computing kpt #: 392 total cpu time spent up to now is 73.1 secs Computing kpt #: 393 total cpu time spent up to now is 73.3 secs Computing kpt #: 394 total cpu time spent up to now is 73.5 secs Computing kpt #: 395 total cpu time spent up to now is 73.7 secs Computing kpt #: 396 total cpu time spent up to now is 73.8 secs Computing kpt #: 397 total cpu time spent up to now is 74.0 secs Computing kpt #: 398 total cpu time spent up to now is 74.2 secs Computing kpt #: 399 total cpu time spent up to now is 74.3 secs Computing kpt #: 400 total cpu time spent up to now is 74.5 secs Computing kpt #: 401 total cpu time spent up to now is 74.7 secs Computing kpt #: 402 total cpu time spent up to now is 74.8 secs Computing kpt #: 403 total cpu time spent up to now is 75.0 secs Computing kpt #: 404 total cpu time spent up to now is 75.2 secs Computing kpt #: 405 total cpu time spent up to now is 75.4 secs Computing kpt #: 406 total cpu time spent up to now is 75.5 secs Computing kpt #: 407 total cpu time spent up to now is 75.7 secs Computing kpt #: 408 total cpu time spent up to now is 75.9 secs Computing kpt #: 409 total cpu time spent up to now is 76.1 secs Computing kpt #: 410 total cpu time spent up to now is 76.2 secs Computing kpt #: 411 total cpu time spent up to now is 76.4 secs Computing kpt #: 412 total cpu time spent up to now is 76.6 secs Computing kpt #: 413 total cpu time spent up to now is 76.8 secs Computing kpt #: 414 total cpu time spent up to now is 77.0 secs Computing kpt #: 415 total cpu time spent up to now is 77.1 secs Computing kpt #: 416 total cpu time spent up to now is 77.3 secs Computing kpt #: 417 total cpu time spent up to now is 77.5 secs Computing kpt #: 418 total cpu time spent up to now is 77.6 secs Computing kpt #: 419 total cpu time spent up to now is 77.8 secs Computing kpt #: 420 total cpu time spent up to now is 77.9 secs Computing kpt #: 421 total cpu time spent up to now is 78.1 secs ethr = 1.00E-07, avg # of iterations = 12.4 total cpu time spent up to now is 78.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2565 PWs) bands (ev): -91.6575 -91.6575 -3.8500 -3.8500 9.0568 9.0568 9.0610 9.0610 9.0610 9.0610 11.3709 11.3709 11.3904 11.3904 11.3904 11.3904 14.8509 14.8509 k = 0.0078-0.0045 0.0064 ( 2569 PWs) bands (ev): -91.6575 -91.6575 -3.8487 -3.8487 9.0489 9.0489 9.0522 9.0522 9.0563 9.0563 11.3756 11.3756 11.3946 11.3946 11.4006 11.4006 14.8538 14.8538 k = 0.0156-0.0090 0.0128 ( 2573 PWs) bands (ev): -91.6575 -91.6575 -3.8450 -3.8450 9.0236 9.0236 9.0265 9.0265 9.0441 9.0441 11.3768 11.3768 11.4199 11.4199 11.4306 11.4306 14.8623 14.8623 k = 0.0234-0.0135 0.0191 ( 2577 PWs) bands (ev): -91.6575 -91.6575 -3.8387 -3.8387 8.9824 8.9824 8.9850 8.9850 9.0246 9.0246 11.3716 11.3716 11.4677 11.4677 11.4793 11.4793 14.8757 14.8757 k = 0.0312-0.0180 0.0255 ( 2561 PWs) bands (ev): -91.6575 -91.6575 -3.8299 -3.8299 8.9273 8.9273 8.9296 8.9296 8.9975 8.9975 11.3631 11.3631 11.5330 11.5330 11.5446 11.5446 14.8932 14.8932 k = 0.0391-0.0226 0.0319 ( 2561 PWs) bands (ev): -91.6575 -91.6575 -3.8187 -3.8187 8.8603 8.8603 8.8625 8.8625 8.9632 8.9632 11.3519 11.3519 11.6133 11.6133 11.6247 11.6247 14.9130 14.9130 k = 0.0469-0.0271 0.0383 ( 2561 PWs) bands (ev): -91.6575 -91.6575 -3.8049 -3.8049 8.7837 8.7837 8.7857 8.7857 8.9217 8.9217 11.3383 11.3383 11.7061 11.7061 11.7172 11.7172 14.9328 14.9328 k = 0.0547-0.0316 0.0447 ( 2561 PWs) bands (ev): -91.6575 -91.6575 -3.7886 -3.7886 8.6992 8.6992 8.7013 8.7013 8.8735 8.8735 11.3223 11.3223 11.8096 11.8096 11.8203 11.8203 14.9490 14.9490 k = 0.0625-0.0361 0.0510 ( 2545 PWs) bands (ev): -91.6575 -91.6575 -3.7699 -3.7699 8.6087 8.6087 8.6109 8.6109 8.8188 8.8188 11.3041 11.3041 11.9219 11.9219 11.9322 11.9322 14.9565 14.9565 k = 0.0703-0.0406 0.0574 ( 2545 PWs) bands (ev): -91.6575 -91.6575 -3.7486 -3.7486 8.5136 8.5136 8.5159 8.5159 8.7580 8.7580 11.2837 11.2837 12.0416 12.0416 12.0516 12.0516 14.9482 14.9482 k = 0.0781-0.0451 0.0638 ( 2541 PWs) bands (ev): -91.6575 -91.6575 -3.7249 -3.7249 8.4149 8.4149 8.4174 8.4174 8.6914 8.6914 11.2612 11.2612 12.1674 12.1674 12.1771 12.1771 14.9157 14.9157 k = 0.0859-0.0496 0.0702 ( 2541 PWs) bands (ev): -91.6575 -91.6575 -3.6986 -3.6986 8.3138 8.3138 8.3165 8.3165 8.6193 8.6193 11.2368 11.2368 12.2983 12.2983 12.3077 12.3077 14.8514 14.8514 k = 0.0938-0.0541 0.0765 ( 2549 PWs) bands (ev): -91.6575 -91.6575 -3.6699 -3.6699 8.2110 8.2110 8.2139 8.2139 8.5420 8.5420 11.2106 11.2106 12.4334 12.4334 12.4425 12.4425 14.7520 14.7520 k = 0.1016-0.0586 0.0829 ( 2549 PWs) bands (ev): -91.6575 -91.6575 -3.6387 -3.6387 8.1071 8.1071 8.1103 8.1103 8.4600 8.4600 11.1826 11.1826 12.5721 12.5721 12.5810 12.5810 14.6203 14.6203 k = 0.1094-0.0631 0.0893 ( 2549 PWs) bands (ev): -91.6575 -91.6575 -3.6050 -3.6050 8.0027 8.0027 8.0061 8.0061 8.3734 8.3734 11.1530 11.1530 12.7138 12.7138 12.7224 12.7224 14.4634 14.4634 k = 0.1172-0.0677 0.0957 ( 2549 PWs) bands (ev): -91.6575 -91.6575 -3.5688 -3.5688 7.8982 7.8982 7.9018 7.9018 8.2825 8.2825 11.1220 11.1220 12.8578 12.8578 12.8663 12.8663 14.2888 14.2888 k = 0.1250-0.0722 0.1021 ( 2549 PWs) bands (ev): -91.6575 -91.6575 -3.5301 -3.5301 7.7940 7.7940 7.7978 7.7978 8.1875 8.1875 11.0895 11.0895 13.0039 13.0039 13.0122 13.0122 14.1029 14.1029 k = 0.1328-0.0767 0.1084 ( 2549 PWs) bands (ev): -91.6575 -91.6575 -3.4890 -3.4890 7.6903 7.6903 7.6943 7.6943 8.0888 8.0888 11.0557 11.0557 13.1517 13.1517 13.1597 13.1597 13.9103 13.9103 k = 0.1406-0.0812 0.1148 ( 2549 PWs) bands (ev): -91.6575 -91.6575 -3.4454 -3.4454 7.5875 7.5875 7.5917 7.5917 7.9864 7.9864 11.0208 11.0208 13.3007 13.3007 13.3086 13.3086 13.7144 13.7144 k = 0.1484-0.0857 0.1212 ( 2545 PWs) bands (ev): -91.6575 -91.6575 -3.3994 -3.3994 7.4857 7.4857 7.4900 7.4900 7.8806 7.8806 10.9848 10.9848 13.4503 13.4503 13.4586 13.4586 13.5177 13.5177 k = 0.1562-0.0902 0.1276 ( 2545 PWs) bands (ev): -91.6575 -91.6575 -3.3509 -3.3509 7.3850 7.3850 7.3895 7.3895 7.7715 7.7715 10.9478 10.9478 13.3205 13.3205 13.6018 13.6018 13.6093 13.6093 k = 0.1641-0.0947 0.1340 ( 2545 PWs) bands (ev): -91.6575 -91.6575 -3.2999 -3.2999 7.2858 7.2858 7.2904 7.2904 7.6592 7.6592 10.9098 10.9098 13.1258 13.1258 13.7531 13.7531 13.7606 13.7606 k = 0.1719-0.0992 0.1403 ( 2541 PWs) bands (ev): -91.6575 -91.6575 -3.2465 -3.2465 7.1880 7.1880 7.1928 7.1928 7.5439 7.5439 10.8711 10.8711 12.9336 12.9336 13.9048 13.9048 13.9122 13.9122 k = 0.1797-0.1037 0.1467 ( 2541 PWs) bands (ev): -91.6575 -91.6575 -3.1907 -3.1907 7.0918 7.0918 7.0967 7.0967 7.4256 7.4256 10.8315 10.8315 12.7448 12.7448 14.0567 14.0567 14.0641 14.0641 k = 0.1875-0.1083 0.1531 ( 2549 PWs) bands (ev): -91.6575 -91.6575 -3.1325 -3.1325 6.9972 6.9972 7.0023 7.0023 7.3044 7.3044 10.7912 10.7912 12.5599 12.5599 14.2086 14.2086 14.2159 14.2159 k = 0.1953-0.1128 0.1595 ( 2533 PWs) bands (ev): -91.6575 -91.6575 -3.0718 -3.0718 6.9045 6.9045 6.9097 6.9097 7.1805 7.1805 10.7501 10.7501 12.3795 12.3795 14.3604 14.3604 14.3676 14.3676 k = 0.2031-0.1173 0.1659 ( 2533 PWs) bands (ev): -91.6575 -91.6575 -3.0087 -3.0087 6.8136 6.8136 6.8190 6.8190 7.0538 7.0538 10.7082 10.7082 12.2040 12.2040 14.5119 14.5119 14.5191 14.5191 k = 0.2109-0.1218 0.1722 ( 2541 PWs) bands (ev): -91.6575 -91.6575 -2.9432 -2.9432 6.7246 6.7246 6.7301 6.7301 6.9245 6.9245 10.6656 10.6656 12.0339 12.0339 14.6631 14.6631 14.6703 14.6703 k = 0.2188-0.1263 0.1786 ( 2533 PWs) bands (ev): -91.6575 -91.6575 -2.8754 -2.8754 6.6376 6.6376 6.6432 6.6432 6.7926 6.7926 10.6221 10.6221 11.8695 11.8695 14.8138 14.8138 14.8210 14.8210 k = 0.2266-0.1308 0.1850 ( 2533 PWs) bands (ev): -91.6575 -91.6575 -2.8051 -2.8051 6.5526 6.5526 6.5584 6.5584 6.6582 6.6582 10.5775 10.5775 11.7113 11.7113 14.9639 14.9639 14.9711 14.9711 k = 0.2344-0.1353 0.1914 ( 2533 PWs) bands (ev): -91.6575 -91.6575 -2.7325 -2.7325 6.4697 6.4697 6.4756 6.4756 6.5215 6.5215 10.5317 10.5317 11.5598 11.5598 15.1135 15.1135 15.1207 15.1207 k = 0.2422-0.1398 0.1977 ( 2525 PWs) bands (ev): -91.6575 -91.6575 -2.6575 -2.6575 6.3812 6.3812 6.3900 6.3900 6.3950 6.3950 10.4844 10.4844 11.4154 11.4154 15.2625 15.2625 15.2697 15.2697 k = 0.2500-0.1443 0.2041 ( 2525 PWs) bands (ev): -91.6575 -91.6575 -2.5802 -2.5802 6.2407 6.2407 6.3105 6.3105 6.3164 6.3164 10.4351 10.4351 11.2787 11.2787 15.4107 15.4107 15.4179 15.4179 k = 0.2578-0.1488 0.2105 ( 2525 PWs) bands (ev): -91.6575 -91.6575 -2.5006 -2.5006 6.0972 6.0972 6.2340 6.2340 6.2400 6.2400 10.3835 10.3835 11.1503 11.1503 15.5583 15.5583 15.5654 15.5654 k = 0.2656-0.1534 0.2169 ( 2525 PWs) bands (ev): -91.6575 -91.6575 -2.4187 -2.4187 5.9516 5.9516 6.1598 6.1598 6.1659 6.1659 10.3291 10.3291 11.0307 11.0307 15.7050 15.7050 15.7122 15.7122 k = 0.2734-0.1579 0.2233 ( 2525 PWs) bands (ev): -91.6575 -91.6575 -2.3345 -2.3345 5.8041 5.8041 6.0878 6.0878 6.0940 6.0940 10.2712 10.2712 10.9207 10.9207 15.8511 15.8511 15.8582 15.8582 k = 0.2812-0.1624 0.2296 ( 2525 PWs) bands (ev): -91.6575 -91.6575 -2.2480 -2.2480 5.6548 5.6548 6.0181 6.0181 6.0244 6.0244 10.2095 10.2095 10.8207 10.8207 15.9963 15.9963 16.0034 16.0034 k = 0.2891-0.1669 0.2360 ( 2517 PWs) bands (ev): -91.6575 -91.6575 -2.1593 -2.1593 5.5038 5.5038 5.9507 5.9507 5.9571 5.9571 10.1439 10.1439 10.7308 10.7308 16.1407 16.1407 16.1479 16.1479 k = 0.2969-0.1714 0.2424 ( 2517 PWs) bands (ev): -91.6575 -91.6575 -2.0684 -2.0684 5.3514 5.3514 5.8856 5.8856 5.8920 5.8920 10.0744 10.0744 10.6510 10.6510 16.2844 16.2844 16.2915 16.2915 k = 0.3047-0.1759 0.2488 ( 2510 PWs) bands (ev): -91.6575 -91.6575 -1.9752 -1.9752 5.1976 5.1976 5.8228 5.8228 5.8293 5.8293 10.0019 10.0019 10.5804 10.5804 16.4272 16.4272 16.4343 16.4343 k = 0.3125-0.1804 0.2552 ( 2510 PWs) bands (ev): -91.6575 -91.6575 -1.8800 -1.8800 5.0426 5.0426 5.7624 5.7624 5.7690 5.7690 9.9273 9.9273 10.5182 10.5182 16.5692 16.5692 16.5762 16.5762 k = 0.3203-0.1849 0.2615 ( 2502 PWs) bands (ev): -91.6575 -91.6575 -1.7826 -1.7826 4.8867 4.8867 5.7044 5.7044 5.7110 5.7110 9.8517 9.8517 10.4632 10.4632 16.7103 16.7103 16.7173 16.7173 k = 0.3281-0.1894 0.2679 ( 2502 PWs) bands (ev): -91.6575 -91.6575 -1.6831 -1.6831 4.7299 4.7299 5.6487 5.6487 5.6554 5.6554 9.7763 9.7763 10.4141 10.4141 16.8506 16.8506 16.8575 16.8575 k = 0.3359-0.1940 0.2743 ( 2502 PWs) bands (ev): -91.6575 -91.6575 -1.5816 -1.5816 4.5725 4.5725 5.5955 5.5955 5.6022 5.6022 9.7019 9.7019 10.3702 10.3702 16.9899 16.9899 16.9967 16.9967 k = 0.3438-0.1985 0.2807 ( 2502 PWs) bands (ev): -91.6575 -91.6575 -1.4782 -1.4782 4.4148 4.4148 5.5446 5.5446 5.5514 5.5514 9.6293 9.6293 10.3304 10.3304 17.1281 17.1281 17.1349 17.1349 k = 0.3516-0.2030 0.2870 ( 2502 PWs) bands (ev): -91.6575 -91.6575 -1.3728 -1.3728 4.2567 4.2567 5.4962 5.4962 5.5030 5.5030 9.5591 9.5591 10.2943 10.2943 17.2653 17.2653 17.2719 17.2719 k = 0.3594-0.2075 0.2934 ( 2502 PWs) bands (ev): -91.6575 -91.6575 -1.2656 -1.2656 4.0987 4.0987 5.4502 5.4502 5.4571 5.4571 9.4918 9.4918 10.2612 10.2612 17.4012 17.4012 17.4077 17.4077 k = 0.3672-0.2120 0.2998 ( 2510 PWs) bands (ev): -91.6575 -91.6575 -1.1566 -1.1566 3.9409 3.9409 5.4066 5.4066 5.4136 5.4136 9.4276 9.4276 10.2308 10.2308 17.5357 17.5357 17.5420 17.5420 k = 0.3750-0.2165 0.3062 ( 2514 PWs) bands (ev): -91.6575 -91.6575 -1.0460 -1.0460 3.7835 3.7835 5.3655 5.3655 5.3725 5.3725 9.3668 9.3668 10.2029 10.2029 17.6686 17.6686 17.6748 17.6748 k = 0.3828-0.2210 0.3126 ( 2510 PWs) bands (ev): -91.6575 -91.6575 -0.9338 -0.9338 3.6268 3.6268 5.3268 5.3268 5.3339 5.3339 9.3096 9.3096 10.1772 10.1772 17.7997 17.7997 17.8057 17.8057 k = 0.3906-0.2255 0.3189 ( 2510 PWs) bands (ev): -91.6575 -91.6575 -0.8203 -0.8203 3.4711 3.4711 5.2906 5.2906 5.2977 5.2977 9.2559 9.2559 10.1535 10.1535 17.9287 17.9287 17.9344 17.9344 k = 0.3984-0.2300 0.3253 ( 2510 PWs) bands (ev): -91.6575 -91.6575 -0.7056 -0.7056 3.3166 3.3166 5.2569 5.2569 5.2640 5.2640 9.2059 9.2059 10.1318 10.1318 18.0551 18.0551 18.0606 18.0606 k = 0.4062-0.2345 0.3317 ( 2506 PWs) bands (ev): -91.6575 -91.6575 -0.5899 -0.5899 3.1636 3.1636 5.2257 5.2257 5.2328 5.2328 9.1597 9.1597 10.1119 10.1119 18.1786 18.1786 18.1838 18.1838 k = 0.4141-0.2391 0.3381 ( 2506 PWs) bands (ev): -91.6575 -91.6575 -0.4736 -0.4736 3.0127 3.0127 5.1969 5.1969 5.2040 5.2040 9.1172 9.1172 10.0937 10.0937 18.2985 18.2985 18.3034 18.3034 k = 0.4219-0.2436 0.3445 ( 2506 PWs) bands (ev): -91.6575 -91.6575 -0.3569 -0.3569 2.8642 2.8642 5.1706 5.1706 5.1778 5.1778 9.0785 9.0785 10.0773 10.0773 18.4142 18.4142 18.4188 18.4188 k = 0.4297-0.2481 0.3508 ( 2506 PWs) bands (ev): -91.6575 -91.6575 -0.2406 -0.2406 2.7187 2.7187 5.1468 5.1468 5.1540 5.1540 9.0435 9.0435 10.0625 10.0625 18.5249 18.5249 18.5291 18.5291 k = 0.4375-0.2526 0.3572 ( 2506 PWs) bands (ev): -91.6575 -91.6575 -0.1252 -0.1252 2.5771 2.5771 5.1255 5.1255 5.1327 5.1327 9.0122 9.0122 10.0493 10.0493 18.6296 18.6296 18.6334 18.6334 k = 0.4453-0.2571 0.3636 ( 2498 PWs) bands (ev): -91.6575 -91.6575 -0.0117 -0.0117 2.4404 2.4404 5.1067 5.1067 5.1139 5.1139 8.9846 8.9846 10.0377 10.0377 18.7271 18.7271 18.7306 18.7306 k = 0.4531-0.2616 0.3700 ( 2502 PWs) bands (ev): -91.6575 -91.6575 0.0984 0.0984 2.3099 2.3099 5.0904 5.0904 5.0977 5.0977 8.9608 8.9608 10.0277 10.0277 18.8162 18.8162 18.8193 18.8193 k = 0.4609-0.2661 0.3764 ( 2502 PWs) bands (ev): -91.6575 -91.6575 0.2033 0.2033 2.1878 2.1878 5.0766 5.0766 5.0839 5.0839 8.9407 8.9407 10.0193 10.0193 18.8955 18.8955 18.8982 18.8982 k = 0.4688-0.2706 0.3827 ( 2498 PWs) bands (ev): -91.6575 -91.6575 0.3001 0.3001 2.0768 2.0768 5.0653 5.0653 5.0726 5.0726 8.9242 8.9242 10.0124 10.0124 18.9633 18.9633 18.9656 18.9656 k = 0.4766-0.2751 0.3891 ( 2498 PWs) bands (ev): -91.6575 -91.6575 0.3849 0.3849 1.9810 1.9810 5.0565 5.0565 5.0638 5.0638 8.9114 8.9114 10.0070 10.0070 19.0182 19.0182 19.0202 19.0202 k = 0.4844-0.2797 0.3955 ( 2498 PWs) bands (ev): -91.6575 -91.6575 0.4523 0.4523 1.9056 1.9056 5.0503 5.0503 5.0576 5.0576 8.9023 8.9023 10.0032 10.0032 19.0587 19.0587 19.0604 19.0604 k = 0.4922-0.2842 0.4019 ( 2498 PWs) bands (ev): -91.6575 -91.6575 0.4965 0.4965 1.8567 1.8567 5.0465 5.0465 5.0538 5.0538 8.8968 8.8968 10.0009 10.0009 19.0835 19.0835 19.0850 19.0850 k = 0.5000-0.2887 0.4082 ( 2498 PWs) bands (ev): -91.6575 -91.6575 0.5119 0.5119 1.8397 1.8397 5.0452 5.0452 5.0525 5.0525 8.8950 8.8950 10.0002 10.0002 19.0918 19.0918 19.0933 19.0933 k = 0.5000-0.2887 0.4082 ( 2498 PWs) bands (ev): -91.6575 -91.6575 0.5119 0.5119 1.8397 1.8397 5.0452 5.0452 5.0525 5.0525 8.8950 8.8950 10.0002 10.0002 19.0918 19.0918 19.0933 19.0933 k = 0.5000-0.2797 0.4146 ( 2498 PWs) bands (ev): -91.6575 -91.6575 0.5126 0.5128 1.8408 1.8408 5.0406 5.0410 5.0481 5.0482 8.9025 8.9028 10.0064 10.0064 19.0848 19.0848 19.0902 19.0903 k = 0.5000-0.2706 0.4210 ( 2498 PWs) bands (ev): -91.6575 -91.6575 0.5147 0.5151 1.8440 1.8440 5.0267 5.0277 5.0353 5.0355 8.9252 8.9256 10.0250 10.0250 19.0618 19.0618 19.0825 19.0828 k = 0.5000-0.2616 0.4274 ( 2498 PWs) bands (ev): -91.6575 -91.6575 0.5183 0.5188 1.8495 1.8495 5.0035 5.0051 5.0151 5.0153 8.9626 8.9633 10.0558 10.0558 19.0233 19.0233 19.0693 19.0697 k = 0.5000-0.2526 0.4338 ( 2502 PWs) bands (ev): -91.6575 -91.6575 0.5234 0.5241 1.8571 1.8572 4.9713 4.9733 4.9879 4.9881 9.0142 9.0151 10.0985 10.0985 18.9696 18.9697 19.0495 19.0500 k = 0.5000-0.2436 0.4401 ( 2502 PWs) bands (ev): -91.6575 -91.6575 0.5299 0.5307 1.8669 1.8670 4.9311 4.9334 4.9540 4.9542 9.0793 9.0803 10.1527 10.1527 18.9009 18.9010 19.0217 19.0223 k = 0.5000-0.2345 0.4465 ( 2506 PWs) bands (ev): -91.6575 -91.6575 0.5377 0.5388 1.8789 1.8789 4.8836 4.8863 4.9138 4.9140 9.1569 9.1581 10.2179 10.2179 18.8174 18.8176 18.9841 18.9849 k = 0.5000-0.2255 0.4529 ( 2510 PWs) bands (ev): -91.6575 -91.6575 0.5470 0.5482 1.8930 1.8931 4.8301 4.8331 4.8678 4.8679 9.2461 9.2474 10.2935 10.2935 18.7196 18.7199 18.9344 18.9353 k = 0.5000-0.2165 0.4593 ( 2518 PWs) bands (ev): -91.6575 -91.6575 0.5575 0.5589 1.9093 1.9093 4.7713 4.7746 4.8164 4.8165 9.3459 9.3474 10.3791 10.3791 18.6082 18.6085 18.8700 18.8710 k = 0.5000-0.2075 0.4657 ( 2522 PWs) bands (ev): -91.6575 -91.6575 0.5693 0.5709 1.9277 1.9277 4.7084 4.7120 4.7604 4.7605 9.4555 9.4571 10.4739 10.4739 18.4838 18.4843 18.7885 18.7897 k = 0.5000-0.1985 0.4720 ( 2522 PWs) bands (ev): -91.6575 -91.6575 0.5823 0.5840 1.9481 1.9482 4.6421 4.6460 4.7001 4.7002 9.5740 9.5756 10.5775 10.5775 18.3475 18.3481 18.6882 18.6894 k = 0.5000-0.1894 0.4784 ( 2514 PWs) bands (ev): -91.6575 -91.6575 0.5964 0.5983 1.9707 1.9708 4.5734 4.5776 4.6363 4.6364 9.7004 9.7021 10.6892 10.6892 18.2001 18.2009 18.5682 18.5694 k = 0.5000-0.1804 0.4848 ( 2514 PWs) bands (ev): -91.6575 -91.6575 0.6115 0.6136 1.9953 1.9954 4.5030 4.5074 4.5695 4.5695 9.8341 9.8359 10.8085 10.8085 18.0429 18.0438 18.4293 18.4305 k = 0.5000-0.1714 0.4912 ( 2514 PWs) bands (ev): -91.6575 -91.6575 0.6276 0.6299 2.0219 2.0220 4.4316 4.4363 4.5001 4.5002 9.9743 9.9761 10.9348 10.9348 17.8768 17.8778 18.2733 18.2745 k = 0.5000-0.1624 0.4976 ( 2510 PWs) bands (ev): -91.6575 -91.6575 0.6445 0.6469 2.0504 2.0505 4.3598 4.3648 4.4288 4.4288 10.1204 10.1222 11.0676 11.0676 17.7031 17.7042 18.1029 18.1040 k = 0.5000-0.1534 0.5039 ( 2514 PWs) bands (ev): -91.6575 -91.6575 0.6621 0.6647 2.0809 2.0811 4.2884 4.2936 4.3558 4.3558 10.2717 10.2735 11.2065 11.2066 17.5227 17.5241 17.9207 17.9218 k = 0.5000-0.1443 0.5103 ( 2522 PWs) bands (ev): -91.6575 -91.6575 0.6802 0.6831 2.1133 2.1134 4.2178 4.2232 4.2818 4.2818 10.4276 10.4293 11.3511 11.3511 17.3369 17.3384 17.7294 17.7304 k = 0.5000-0.1353 0.5167 ( 2518 PWs) bands (ev): -91.6575 -91.6575 0.6988 0.7019 2.1474 2.1476 4.1485 4.1542 4.2070 4.2070 10.5875 10.5893 11.5008 11.5008 17.1466 17.1483 17.5312 17.5321 k = 0.5000-0.1263 0.5231 ( 2516 PWs) bands (ev): -91.6575 -91.6575 0.7177 0.7209 2.1833 2.1834 4.0810 4.0870 4.1320 4.1320 10.7509 10.7526 11.6553 11.6554 16.9529 16.9547 17.3279 17.3288 k = 0.5000-0.1173 0.5294 ( 2524 PWs) bands (ev): -91.6575 -91.6575 0.7366 0.7400 2.2207 2.2209 4.0158 4.0221 4.0570 4.0571 10.9172 10.9189 11.8143 11.8143 16.7568 16.7588 17.1211 17.1219 k = 0.5000-0.1083 0.5358 ( 2524 PWs) bands (ev): -91.6575 -91.6575 0.7554 0.7591 2.2596 2.2598 3.9533 3.9599 3.9825 3.9827 11.0857 11.0873 11.9772 11.9772 16.5594 16.5615 16.9120 16.9127 k = 0.5000-0.0992 0.5422 ( 2524 PWs) bands (ev): -91.6575 -91.6575 0.7740 0.7778 2.2998 2.3001 3.8935 3.9007 3.9089 3.9095 11.2557 11.2573 12.1437 12.1438 16.3616 16.3638 16.7017 16.7023 k = 0.5000-0.0902 0.5486 ( 2522 PWs) bands (ev): -91.6575 -91.6575 0.7920 0.7960 2.3411 2.3414 3.8334 3.8363 3.8415 3.8455 11.4264 11.4279 12.3135 12.3135 16.1646 16.1670 16.4910 16.4917 k = 0.5000-0.0812 0.5550 ( 2522 PWs) bands (ev): -91.6575 -91.6575 0.8093 0.8134 2.3832 2.3835 3.7647 3.7657 3.7876 3.7938 11.5968 11.5982 12.4859 12.4859 15.9697 15.9723 16.2809 16.2815 k = 0.5000-0.0722 0.5613 ( 2520 PWs) bands (ev): -91.6575 -91.6575 0.8255 0.8299 2.4257 2.4260 3.6965 3.6972 3.7398 3.7464 11.7655 11.7668 12.6604 12.6604 15.7785 15.7812 16.0721 16.0728 k = 0.5000-0.0631 0.5677 ( 2520 PWs) bands (ev): -91.6575 -91.6575 0.8406 0.8452 2.4681 2.4684 3.6310 3.6316 3.6968 3.7037 11.9310 11.9321 12.8362 12.8362 15.5927 15.5956 15.8658 15.8664 k = 0.5000-0.0541 0.5741 ( 2516 PWs) bands (ev): -91.6575 -91.6575 0.8543 0.8589 2.5097 2.5101 3.5691 3.5697 3.6588 3.6659 12.0909 12.0919 13.0122 13.0122 15.4148 15.4179 15.6631 15.6637 k = 0.5000-0.0451 0.5805 ( 2516 PWs) bands (ev): -91.6575 -91.6575 0.8663 0.8711 2.5496 2.5501 3.5118 3.5125 3.6261 3.6333 12.2422 12.2431 13.1867 13.1867 15.2481 15.2514 15.4658 15.4664 k = 0.5000-0.0361 0.5869 ( 2508 PWs) bands (ev): -91.6575 -91.6575 0.8764 0.8813 2.5866 2.5870 3.4606 3.4613 3.5989 3.6063 12.3808 12.3814 13.3569 13.3569 15.0967 15.1003 15.2769 15.2775 k = 0.5000-0.0271 0.5932 ( 2508 PWs) bands (ev): -91.6575 -91.6575 0.8845 0.8895 2.6188 2.6193 3.4172 3.4178 3.5775 3.5850 12.5009 12.5013 13.5176 13.5177 14.9665 14.9703 15.1015 15.1022 k = 0.5000-0.0180 0.5996 ( 2516 PWs) bands (ev): -91.6575 -91.6575 0.8904 0.8954 2.6443 2.6449 3.3836 3.3843 3.5621 3.5697 12.5955 12.5957 13.6592 13.6593 14.8646 14.8687 14.9494 14.9503 k = 0.5000-0.0090 0.6060 ( 2520 PWs) bands (ev): -91.6575 -91.6575 0.8939 0.8991 2.6608 2.6614 3.3622 3.3630 3.5528 3.5604 12.6567 12.6568 13.7633 13.7635 14.7987 14.8033 14.8390 14.8402 k = 0.5000-0.0000 0.6124 ( 2520 PWs) bands (ev): -91.6575 -91.6575 0.8951 0.9003 2.6666 2.6672 3.3548 3.3556 3.5497 3.5573 12.6780 12.6781 13.8032 13.8033 14.7754 14.7806 14.7970 14.7988 k = 0.5000-0.0000 0.6124 ( 2520 PWs) bands (ev): -91.6575 -91.6575 0.8951 0.9003 2.6666 2.6672 3.3548 3.3556 3.5497 3.5573 12.6780 12.6781 13.8032 13.8033 14.7754 14.7806 14.7970 14.7988 k = 0.4946 0.0094 0.6124 ( 2520 PWs) bands (ev): -91.6575 -91.6575 0.8925 0.8976 2.6627 2.6633 3.3466 3.3486 3.5676 3.5750 12.6635 12.6637 13.7845 13.7847 14.7756 14.7812 14.8321 14.8366 k = 0.4891 0.0188 0.6124 ( 2512 PWs) bands (ev): -91.6575 -91.6575 0.8854 0.8904 2.6516 2.6522 3.3234 3.3267 3.6193 3.6261 12.6175 12.6177 13.7400 13.7402 14.8183 14.8235 14.8918 14.8957 k = 0.4837 0.0282 0.6124 ( 2512 PWs) bands (ev): -91.6575 -91.6575 0.8746 0.8796 2.6347 2.6354 3.2921 3.2961 3.6956 3.7018 12.5378 12.5381 13.6881 13.6884 14.8908 14.8953 14.9710 14.9733 k = 0.4783 0.0377 0.6124 ( 2517 PWs) bands (ev): -91.6575 -91.6575 0.8612 0.8661 2.6138 2.6145 3.2578 3.2622 3.7885 3.7941 12.4265 12.4271 13.6413 13.6416 14.9762 14.9801 15.0715 15.0723 k = 0.4728 0.0471 0.6124 ( 2520 PWs) bands (ev): -91.6575 -91.6575 0.8457 0.8506 2.5903 2.5910 3.2230 3.2277 3.8930 3.8982 12.2892 12.2900 13.6037 13.6039 15.0676 15.0714 15.1895 15.1910 k = 0.4674 0.0565 0.6124 ( 2524 PWs) bands (ev): -91.6575 -91.6575 0.8289 0.8338 2.5652 2.5660 3.1889 3.1937 4.0059 4.0107 12.1327 12.1337 13.5745 13.5745 15.1647 15.1684 15.3204 15.3228 k = 0.4620 0.0659 0.6124 ( 2524 PWs) bands (ev): -91.6575 -91.6575 0.8114 0.8161 2.5396 2.5403 3.1560 3.1609 4.1248 4.1294 11.9634 11.9646 13.5515 13.5517 15.2678 15.2714 15.4603 15.4631 k = 0.4565 0.0753 0.6124 ( 2522 PWs) bands (ev): -91.6575 -91.6575 0.7934 0.7981 2.5140 2.5148 3.1247 3.1296 4.2481 4.2523 11.7865 11.7879 13.5327 13.5330 15.3765 15.3799 15.6063 15.6096 k = 0.4511 0.0847 0.6124 ( 2532 PWs) bands (ev): -91.6575 -91.6575 0.7755 0.7801 2.4890 2.4897 3.0951 3.1001 4.3741 4.3781 11.6060 11.6074 13.5168 13.5172 15.4898 15.4930 15.7570 15.7605 k = 0.4457 0.0941 0.6124 ( 2532 PWs) bands (ev): -91.6575 -91.6575 0.7578 0.7624 2.4648 2.4655 3.0673 3.0724 4.5015 4.5053 11.4248 11.4263 13.5027 13.5032 15.6068 15.6098 15.9111 15.9149 k = 0.4402 0.1035 0.6124 ( 2532 PWs) bands (ev): -91.6575 -91.6575 0.7408 0.7452 2.4418 2.4424 3.0415 3.0465 4.6292 4.6327 11.2455 11.2471 13.4899 13.4906 15.7265 15.7293 16.0681 16.0720 k = 0.4348 0.1130 0.6124 ( 2525 PWs) bands (ev): -91.6575 -91.6575 0.7245 0.7289 2.4201 2.4207 3.0176 3.0227 4.7558 4.7591 11.0700 11.0716 13.4782 13.4790 15.8479 15.8504 16.2272 16.2314 k = 0.4293 0.1224 0.6124 ( 2525 PWs) bands (ev): -91.6575 -91.6575 0.7092 0.7135 2.3999 2.4006 2.9957 3.0008 4.8801 4.8831 10.9002 10.9019 13.4674 13.4683 15.9697 15.9720 16.3881 16.3923 k = 0.4239 0.1318 0.6124 ( 2525 PWs) bands (ev): -91.6575 -91.6575 0.6949 0.6993 2.3815 2.3820 2.9759 2.9810 5.0006 5.0034 10.7379 10.7396 13.4575 13.4584 16.0909 16.0929 16.5501 16.5545 k = 0.4185 0.1412 0.6124 ( 2521 PWs) bands (ev): -91.6575 -91.6575 0.6819 0.6862 2.3647 2.3652 2.9581 2.9632 5.1159 5.1185 10.5848 10.5864 13.4485 13.4495 16.2099 16.2117 16.7128 16.7174 k = 0.4130 0.1506 0.6124 ( 2527 PWs) bands (ev): -91.6575 -91.6575 0.6703 0.6745 2.3498 2.3503 2.9424 2.9475 5.2244 5.2268 10.4427 10.4443 13.4403 13.4414 16.3253 16.3269 16.8757 16.8804 k = 0.4076 0.1600 0.6124 ( 2528 PWs) bands (ev): -91.6575 -91.6575 0.6600 0.6642 2.3367 2.3372 2.9287 2.9339 5.3243 5.3264 10.3136 10.3152 13.4332 13.4343 16.4352 16.4365 17.0379 17.0427 k = 0.4022 0.1694 0.6124 ( 2524 PWs) bands (ev): -91.6575 -91.6575 0.6512 0.6554 2.3256 2.3260 2.9172 2.9224 5.4136 5.4154 10.1995 10.2009 13.4271 13.4282 16.5371 16.5382 17.1985 17.2033 k = 0.3967 0.1789 0.6124 ( 2522 PWs) bands (ev): -91.6575 -91.6575 0.6440 0.6481 2.3165 2.3169 2.9077 2.9129 5.4905 5.4919 10.1023 10.1037 13.4220 13.4232 16.6281 16.6290 17.3557 17.3605 k = 0.3913 0.1883 0.6124 ( 2528 PWs) bands (ev): -91.6575 -91.6575 0.6383 0.6424 2.3094 2.3097 2.9004 2.9055 5.5528 5.5539 10.0242 10.0254 13.4180 13.4192 16.7050 16.7057 17.5065 17.5112 k = 0.3859 0.1977 0.6124 ( 2526 PWs) bands (ev): -91.6575 -91.6575 0.6342 0.6383 2.3043 2.3045 2.8951 2.9003 5.5989 5.5997 9.9668 9.9680 13.4151 13.4163 16.7639 16.7643 17.6443 17.6485 k = 0.3804 0.2071 0.6124 ( 2522 PWs) bands (ev): -91.6575 -91.6575 0.6317 0.6358 2.3012 2.3015 2.8920 2.8971 5.6273 5.6277 9.9318 9.9329 13.4134 13.4146 16.8011 16.8014 17.7532 17.7564 k = 0.3750 0.2165 0.6124 ( 2522 PWs) bands (ev): -91.6575 -91.6575 0.6309 0.6350 2.3002 2.3004 2.8909 2.8961 5.6370 5.6370 9.9200 9.9211 13.4128 13.4140 16.8139 16.8140 17.7989 17.8008 k = 0.3750 0.2165 0.6124 ( 2522 PWs) bands (ev): -91.6575 -91.6575 0.6309 0.6350 2.3002 2.3004 2.8909 2.8961 5.6370 5.6370 9.9200 9.9211 13.4128 13.4140 16.8139 16.8140 17.7989 17.8008 k = 0.3695 0.2133 0.6034 ( 2522 PWs) bands (ev): -91.6575 -91.6575 0.6037 0.6079 2.3177 2.3182 2.8547 2.8596 5.6888 5.6888 9.9711 9.9722 13.6583 13.6595 16.6689 16.6690 17.7167 17.7187 k = 0.3640 0.2101 0.5944 ( 2536 PWs) bands (ev): -91.6575 -91.6575 0.5676 0.5717 2.3299 2.3307 2.8386 2.8431 5.7427 5.7427 10.0237 10.0250 13.9053 13.9064 16.5240 16.5242 17.6356 17.6377 k = 0.3585 0.2070 0.5854 ( 2536 PWs) bands (ev): -91.6575 -91.6575 0.5219 0.5260 2.3384 2.3396 2.8415 2.8456 5.7986 5.7986 10.0779 10.0792 14.1529 14.1539 16.3796 16.3797 17.5563 17.5586 k = 0.3529 0.2038 0.5764 ( 2536 PWs) bands (ev): -91.6575 -91.6575 0.4667 0.4707 2.3462 2.3476 2.8607 2.8643 5.8563 5.8563 10.1337 10.1352 14.4002 14.4010 16.2358 16.2359 17.4797 17.4822 k = 0.3474 0.2006 0.5673 ( 2536 PWs) bands (ev): -91.6575 -91.6575 0.4023 0.4061 2.3563 2.3579 2.8928 2.8961 5.9160 5.9160 10.1912 10.1927 14.6456 14.6464 16.0927 16.0929 17.4071 17.4097 k = 0.3419 0.1974 0.5583 ( 2534 PWs) bands (ev): -91.6575 -91.6575 0.3293 0.3328 2.3713 2.3730 2.9348 2.9377 5.9775 5.9776 10.2503 10.2520 14.8874 14.8880 15.9507 15.9508 17.3399 17.3429 k = 0.3364 0.1942 0.5493 ( 2526 PWs) bands (ev): -91.6575 -91.6575 0.2485 0.2519 2.3925 2.3942 2.9844 2.9870 6.0409 6.0409 10.3112 10.3129 15.1227 15.1230 15.8098 15.8099 17.2616 17.2625 k = 0.3309 0.1910 0.5403 ( 2520 PWs) bands (ev): -91.6575 -91.6575 0.1612 0.1643 2.4207 2.4223 3.0399 3.0423 6.1060 6.1060 10.3738 10.3756 15.3472 15.3474 15.6702 15.6703 17.1199 17.1201 k = 0.3254 0.1879 0.5313 ( 2532 PWs) bands (ev): -91.6575 -91.6575 0.0682 0.0711 2.4558 2.4573 3.1002 3.1025 6.1728 6.1728 10.4380 10.4400 15.5320 15.5322 15.5547 15.5548 16.9804 16.9806 k = 0.3199 0.1847 0.5223 ( 2528 PWs) bands (ev): -91.6575 -91.6575 -0.0293 -0.0266 2.4977 2.4990 3.1647 3.1668 6.2412 6.2412 10.5040 10.5061 15.3954 15.3955 15.7359 15.7362 16.8440 16.8441 k = 0.3143 0.1815 0.5133 ( 2528 PWs) bands (ev): -91.6575 -91.6575 -0.1304 -0.1280 2.5459 2.5471 3.2327 3.2347 6.3112 6.3112 10.5717 10.5739 15.2604 15.2605 15.8799 15.8803 16.7107 16.7108 k = 0.3088 0.1783 0.5043 ( 2526 PWs) bands (ev): -91.6575 -91.6575 -0.2343 -0.2321 2.6001 2.6010 3.3038 3.3058 6.3827 6.3827 10.6411 10.6434 15.1272 15.1273 15.9777 15.9781 16.5806 16.5807 k = 0.3033 0.1751 0.4953 ( 2524 PWs) bands (ev): -91.6575 -91.6575 -0.3402 -0.3382 2.6597 2.6605 3.3779 3.3799 6.4557 6.4557 10.7121 10.7145 14.9958 14.9959 16.0282 16.0283 16.4539 16.4540 k = 0.2978 0.1719 0.4863 ( 2520 PWs) bands (ev): -91.6575 -91.6575 -0.4475 -0.4457 2.7244 2.7250 3.4547 3.4566 6.5300 6.5300 10.7848 10.7873 14.8663 14.8664 16.0386 16.0388 16.3306 16.3307 k = 0.2923 0.1687 0.4773 ( 2522 PWs) bands (ev): -91.6575 -91.6575 -0.5557 -0.5540 2.7937 2.7941 3.5340 3.5359 6.6056 6.6056 10.8590 10.8616 14.7388 14.7389 16.0200 16.0206 16.2109 16.2110 k = 0.2868 0.1656 0.4683 ( 2522 PWs) bands (ev): -91.6575 -91.6575 -0.6643 -0.6627 2.8674 2.8676 3.6157 3.6176 6.6823 6.6823 10.9348 10.9376 14.6133 14.6134 15.9821 15.9830 16.0948 16.0949 k = 0.2812 0.1624 0.4593 ( 2518 PWs) bands (ev): -91.6575 -91.6575 -0.7729 -0.7715 2.9452 2.9452 3.6998 3.7016 6.7601 6.7602 11.0122 11.0150 14.4899 14.4900 15.9317 15.9328 15.9826 15.9827 k = 0.2757 0.1592 0.4503 ( 2522 PWs) bands (ev): -91.6575 -91.6575 -0.8812 -0.8799 3.0267 3.0267 3.7861 3.7879 6.8389 6.8389 11.0910 11.0939 14.3687 14.3688 15.8707 15.8716 15.8768 15.8773 k = 0.2702 0.1560 0.4413 ( 2522 PWs) bands (ev): -91.6575 -91.6575 -0.9889 -0.9877 3.1117 3.1119 3.8745 3.8763 6.9186 6.9186 11.1711 11.1742 14.2498 14.2498 15.7694 15.7695 15.8101 15.8116 k = 0.2647 0.1528 0.4323 ( 2530 PWs) bands (ev): -91.6575 -91.6575 -1.0958 -1.0947 3.2002 3.2005 3.9651 3.9669 6.9989 6.9990 11.2526 11.2558 14.1330 14.1331 15.6692 15.6693 15.7431 15.7448 k = 0.2592 0.1496 0.4233 ( 2525 PWs) bands (ev): -91.6575 -91.6575 -1.2016 -1.2007 3.2919 3.2924 4.0577 4.0595 7.0799 7.0799 11.3352 11.3386 14.0186 14.0187 15.5733 15.5734 15.6741 15.6759 k = 0.2537 0.1465 0.4143 ( 2529 PWs) bands (ev): -91.6575 -91.6575 -1.3063 -1.3054 3.3868 3.3874 4.1523 4.1541 7.1613 7.1613 11.4190 11.4225 13.9065 13.9066 15.4818 15.4819 15.6039 15.6058 k = 0.2482 0.1433 0.4052 ( 2529 PWs) bands (ev): -91.6575 -91.6575 -1.4097 -1.4089 3.4847 3.4854 4.2489 4.2506 7.2431 7.2431 11.5037 11.5074 13.7967 13.7968 15.3949 15.3950 15.5329 15.5348 k = 0.2426 0.1401 0.3962 ( 2525 PWs) bands (ev): -91.6575 -91.6575 -1.5115 -1.5108 3.5854 3.5862 4.3473 4.3491 7.3249 7.3249 11.5893 11.5931 13.6894 13.6895 15.3128 15.3129 15.4610 15.4627 k = 0.2371 0.1369 0.3872 ( 2531 PWs) bands (ev): -91.6575 -91.6575 -1.6118 -1.6112 3.6890 3.6899 4.4476 4.4494 7.4068 7.4068 11.6755 11.6795 13.5844 13.5845 15.2357 15.2358 15.3862 15.3870 k = 0.2316 0.1337 0.3782 ( 2531 PWs) bands (ev): -91.6575 -91.6575 -1.7105 -1.7099 3.7953 3.7963 4.5498 4.5516 7.4884 7.4885 11.7621 11.7663 13.4819 13.4820 15.1637 15.1638 15.2989 15.2997 k = 0.2261 0.1305 0.3692 ( 2531 PWs) bands (ev): -91.6575 -91.6575 -1.8073 -1.8068 3.9042 3.9053 4.6537 4.6555 7.5697 7.5697 11.8490 11.8534 13.3819 13.3819 15.0971 15.0972 15.1951 15.1963 k = 0.2206 0.1274 0.3602 ( 2533 PWs) bands (ev): -91.6575 -91.6575 -1.9024 -1.9019 4.0157 4.0169 4.7593 4.7612 7.6504 7.6504 11.9358 11.9404 13.2843 13.2843 15.0360 15.0361 15.0858 15.0868 k = 0.2151 0.1242 0.3512 ( 2525 PWs) bands (ev): -91.6575 -91.6575 -1.9955 -1.9950 4.1297 4.1310 4.8667 4.8685 7.7303 7.7303 12.0222 12.0270 13.1892 13.1892 14.9754 14.9762 14.9810 14.9811 k = 0.2096 0.1210 0.3422 ( 2527 PWs) bands (ev): -91.6575 -91.6575 -2.0867 -2.0863 4.2461 4.2475 4.9756 4.9775 7.8091 7.8092 12.1079 12.1129 13.0966 13.0966 14.8660 14.8665 14.9315 14.9316 k = 0.2040 0.1178 0.3332 ( 2533 PWs) bands (ev): -91.6575 -91.6575 -2.1759 -2.1755 4.3649 4.3663 5.0862 5.0881 7.8868 7.8868 12.1924 12.1976 13.0065 13.0065 14.7570 14.7573 14.8884 14.8885 k = 0.1985 0.1146 0.3242 ( 2533 PWs) bands (ev): -91.6575 -91.6575 -2.2630 -2.2626 4.4860 4.4875 5.1984 5.2003 7.9631 7.9631 12.2751 12.2805 12.9188 12.9189 14.6489 14.6489 14.8518 14.8519 k = 0.1930 0.1114 0.3152 ( 2531 PWs) bands (ev): -91.6575 -91.6575 -2.3480 -2.3477 4.6093 4.6109 5.3120 5.3139 8.0377 8.0377 12.3554 12.3612 12.8337 12.8337 14.5413 14.5415 14.8218 14.8220 k = 0.1875 0.1083 0.3062 ( 2523 PWs) bands (ev): -91.6575 -91.6575 -2.4309 -2.4306 4.7348 4.7364 5.4271 5.4290 8.1104 8.1104 12.4327 12.4387 12.7511 12.7512 14.4346 14.4350 14.7988 14.7990 k = 0.1820 0.1051 0.2972 ( 2523 PWs) bands (ev): -91.6575 -91.6575 -2.5116 -2.5114 4.8624 4.8642 5.5436 5.5455 8.1810 8.1810 12.5061 12.5124 12.6710 12.6711 14.3286 14.3293 14.7828 14.7832 k = 0.1765 0.1019 0.2882 ( 2523 PWs) bands (ev): -91.6575 -91.6575 -2.5902 -2.5899 4.9922 4.9939 5.6614 5.6634 8.2494 8.2494 12.5734 12.5813 12.5934 12.5948 14.2233 14.2243 14.7739 14.7747 k = 0.1710 0.0987 0.2792 ( 2535 PWs) bands (ev): -91.6575 -91.6575 -2.6665 -2.6663 5.1239 5.1257 5.7805 5.7825 8.3152 8.3153 12.5179 12.5182 12.6381 12.6444 14.1187 14.1200 14.7693 14.7738 k = 0.1654 0.0955 0.2702 ( 2535 PWs) bands (ev): -91.6575 -91.6575 -2.7405 -2.7404 5.2576 5.2595 5.9008 5.9028 8.3784 8.3784 12.4454 12.4456 12.6940 12.7006 14.0147 14.0163 14.7543 14.7601 k = 0.1599 0.0923 0.2612 ( 2535 PWs) bands (ev): -91.6575 -91.6575 -2.8123 -2.8122 5.3931 5.3951 6.0222 6.0243 8.4388 8.4388 12.3753 12.3754 12.7421 12.7490 13.9112 13.9131 14.7433 14.7485 k = 0.1544 0.0891 0.2522 ( 2541 PWs) bands (ev): -91.6575 -91.6575 -2.8818 -2.8817 5.5305 5.5325 6.1448 6.1469 8.4962 8.4962 12.3076 12.3077 12.7815 12.7884 13.8082 13.8104 14.7406 14.7456 k = 0.1489 0.0860 0.2431 ( 2545 PWs) bands (ev): -91.6575 -91.6575 -2.9490 -2.9489 5.6696 5.6716 6.2683 6.2704 8.5505 8.5505 12.2424 12.2424 12.8111 12.8182 13.7056 13.7080 14.7470 14.7518 k = 0.1434 0.0828 0.2341 ( 2545 PWs) bands (ev): -91.6575 -91.6575 -3.0139 -3.0138 5.8103 5.8124 6.3926 6.3948 8.6016 8.6017 12.1796 12.1796 12.8306 12.8377 13.6033 13.6061 14.7624 14.7669 k = 0.1379 0.0796 0.2251 ( 2541 PWs) bands (ev): -91.6575 -91.6575 -3.0764 -3.0763 5.9527 5.9548 6.5178 6.5200 8.6496 8.6496 12.1192 12.1193 12.8395 12.8467 13.5012 13.5044 14.7864 14.7906 k = 0.1324 0.0764 0.2161 ( 2541 PWs) bands (ev): -91.6575 -91.6575 -3.1366 -3.1365 6.0964 6.0986 6.6437 6.6460 8.6942 8.6942 12.0613 12.0614 12.8380 12.8451 13.3995 13.4029 14.8183 14.8221 k = 0.1268 0.0732 0.2071 ( 2541 PWs) bands (ev): -91.6575 -91.6575 -3.1943 -3.1943 6.2415 6.2437 6.7702 6.7724 8.7356 8.7357 12.0058 12.0058 12.8262 12.8333 13.2979 13.3018 14.8566 14.8600 k = 0.1213 0.0700 0.1981 ( 2541 PWs) bands (ev): -91.6575 -91.6575 -3.2497 -3.2497 6.3879 6.3901 6.8971 6.8994 8.7738 8.7738 11.9527 11.9527 12.8046 12.8117 13.1966 13.2008 14.8998 14.9029 k = 0.1158 0.0669 0.1891 ( 2547 PWs) bands (ev): -91.6575 -91.6575 -3.3028 -3.3027 6.5353 6.5376 7.0243 7.0266 8.8088 8.8089 11.9020 11.9021 12.7738 12.7809 13.0956 13.1002 14.9460 14.9486 k = 0.1103 0.0637 0.1801 ( 2549 PWs) bands (ev): -91.6575 -91.6575 -3.3534 -3.3533 6.6837 6.6860 7.1517 7.1540 8.8408 8.8408 11.8537 11.8538 12.7343 12.7414 12.9950 13.0000 14.9928 14.9950 k = 0.1048 0.0605 0.1711 ( 2549 PWs) bands (ev): -91.6575 -91.6575 -3.4016 -3.4015 6.8329 6.8352 7.2790 7.2814 8.8698 8.8698 11.8078 11.8078 12.6865 12.6937 12.8950 12.9003 15.0380 15.0398 k = 0.0993 0.0573 0.1621 ( 2547 PWs) bands (ev): -91.6575 -91.6575 -3.4473 -3.4473 6.9826 6.9849 7.4061 7.4085 8.8960 8.8960 11.7643 11.7643 12.6308 12.6380 12.7959 12.8016 15.0790 15.0804 k = 0.0938 0.0541 0.1531 ( 2547 PWs) bands (ev): -91.6575 -91.6575 -3.4907 -3.4906 7.1327 7.1350 7.5327 7.5351 8.9195 8.9195 11.7231 11.7232 12.5673 12.5744 12.6983 12.7042 15.1134 15.1144 k = 0.0882 0.0509 0.1441 ( 2547 PWs) bands (ev): -91.6575 -91.6575 -3.5316 -3.5315 7.2828 7.2851 7.6586 7.6611 8.9404 8.9405 11.6843 11.6844 12.4961 12.5028 12.6029 12.6086 15.1390 15.1397 k = 0.0827 0.0478 0.1351 ( 2547 PWs) bands (ev): -91.6575 -91.6575 -3.5700 -3.5700 7.4327 7.4350 7.7835 7.7859 8.9590 8.9591 11.6479 11.6479 12.4176 12.4233 12.5102 12.5152 15.1543 15.1548 k = 0.0772 0.0446 0.1261 ( 2551 PWs) bands (ev): -91.6575 -91.6575 -3.6060 -3.6060 7.5820 7.5843 7.9070 7.9095 8.9755 8.9755 11.6138 11.6139 12.3327 12.3370 12.4198 12.4236 15.1585 15.1587 k = 0.0717 0.0414 0.1171 ( 2551 PWs) bands (ev): -91.6575 -91.6575 -3.6395 -3.6395 7.7302 7.7325 8.0288 8.0312 8.9899 8.9899 11.5821 11.5822 12.2432 12.2461 12.3303 12.3327 15.1517 15.1518 k = 0.0662 0.0382 0.1081 ( 2551 PWs) bands (ev): -91.6575 -91.6575 -3.6706 -3.6706 7.8768 7.8791 8.1482 8.1506 9.0024 9.0024 11.5528 11.5528 12.1513 12.1529 12.2401 12.2414 15.1353 15.1353 k = 0.0607 0.0350 0.0991 ( 2551 PWs) bands (ev): -91.6575 -91.6575 -3.6992 -3.6992 8.0212 8.0235 8.2649 8.2672 9.0133 9.0133 11.5258 11.5258 12.0586 12.0593 12.1486 12.1491 15.1110 15.1110 k = 0.0551 0.0318 0.0901 ( 2551 PWs) bands (ev): -91.6575 -91.6575 -3.7253 -3.7253 8.1627 8.1649 8.3780 8.3803 9.0227 9.0227 11.5011 11.5011 11.9667 11.9667 12.0557 12.0558 15.0811 15.0811 k = 0.0496 0.0287 0.0810 ( 2551 PWs) bands (ev): -91.6575 -91.6575 -3.7490 -3.7490 8.3001 8.3022 8.4868 8.4891 9.0307 9.0307 11.4788 11.4788 11.8763 11.8767 11.9618 11.9623 15.0479 15.0480 k = 0.0441 0.0255 0.0720 ( 2551 PWs) bands (ev): -91.6575 -91.6575 -3.7702 -3.7702 8.4324 8.4344 8.5904 8.5926 9.0375 9.0375 11.4588 11.4588 11.7891 11.7899 11.8683 11.8691 15.0136 15.0136 k = 0.0386 0.0223 0.0630 ( 2559 PWs) bands (ev): -91.6575 -91.6575 -3.7889 -3.7889 8.5580 8.5600 8.6876 8.6896 9.0431 9.0431 11.4412 11.4412 11.7064 11.7074 11.7767 11.7776 14.9799 14.9799 k = 0.0331 0.0191 0.0540 ( 2559 PWs) bands (ev): -91.6575 -91.6575 -3.8051 -3.8051 8.6753 8.6771 8.7770 8.7789 9.0478 9.0478 11.4258 11.4258 11.6296 11.6306 11.6888 11.6898 14.9483 14.9484 k = 0.0276 0.0159 0.0450 ( 2559 PWs) bands (ev): -91.6575 -91.6575 -3.8188 -3.8188 8.7819 8.7835 8.8572 8.8588 9.0516 9.0516 11.4128 11.4128 11.5602 11.5612 11.6069 11.6079 14.9200 14.9200 k = 0.0221 0.0127 0.0360 ( 2559 PWs) bands (ev): -91.6575 -91.6575 -3.8300 -3.8300 8.8753 8.8767 8.9264 8.9278 9.0546 9.0546 11.4019 11.4020 11.4998 11.5007 11.5338 11.5346 14.8959 14.8959 k = 0.0165 0.0096 0.0270 ( 2567 PWs) bands (ev): -91.6575 -91.6575 -3.8387 -3.8387 8.9525 8.9537 8.9828 8.9839 9.0568 9.0568 11.3931 11.3932 11.4503 11.4509 11.4727 11.4733 14.8765 14.8765 k = 0.0110 0.0064 0.0180 ( 2571 PWs) bands (ev): -91.6575 -91.6575 -3.8450 -3.8450 9.0106 9.0114 9.0248 9.0256 9.0585 9.0585 11.3855 11.3855 11.4139 11.4142 11.4271 11.4274 14.8624 14.8624 k = 0.0055 0.0032 0.0090 ( 2571 PWs) bands (ev): -91.6575 -91.6575 -3.8487 -3.8487 9.0464 9.0467 9.0511 9.0514 9.0596 9.0596 11.3765 11.3765 11.3947 11.3948 11.3995 11.3995 14.8538 14.8538 k = 0.0000 0.0000 0.0000 ( 2565 PWs) bands (ev): -91.6575 -91.6575 -3.8500 -3.8500 9.0568 9.0568 9.0610 9.0610 9.0610 9.0610 11.3709 11.3709 11.3904 11.3904 11.3904 11.3904 14.8509 14.8509 k = 0.0000 0.0000 0.0000 ( 2565 PWs) bands (ev): -91.6575 -91.6575 -3.8500 -3.8500 9.0568 9.0568 9.0610 9.0610 9.0610 9.0610 11.3709 11.3709 11.3904 11.3904 11.3904 11.3904 14.8509 14.8509 k = 0.0091 0.0052 0.0037 ( 2577 PWs) bands (ev): -91.6575 -91.6575 -3.8487 -3.8487 9.0439 9.0439 9.0554 9.0554 9.0578 9.0578 11.3770 11.3770 11.3947 11.3947 11.3995 11.3995 14.8539 14.8539 k = 0.0182 0.0105 0.0074 ( 2574 PWs) bands (ev): -91.6575 -91.6575 -3.8449 -3.8449 8.9991 8.9991 9.0456 9.0456 9.0484 9.0485 11.3920 11.3920 11.4073 11.4073 11.4288 11.4288 14.8627 14.8627 k = 0.0273 0.0157 0.0111 ( 2556 PWs) bands (ev): -91.6575 -91.6575 -3.8385 -3.8385 8.9269 8.9269 9.0301 9.0301 9.0331 9.0331 11.4140 11.4140 11.4280 11.4281 11.4774 11.4774 14.8773 14.8773 k = 0.0364 0.0210 0.0148 ( 2562 PWs) bands (ev): -91.6575 -91.6575 -3.8296 -3.8296 8.8313 8.8313 9.0090 9.0090 9.0121 9.0121 11.4430 11.4430 11.4564 11.4564 11.5411 11.5411 14.8977 14.8977 k = 0.0455 0.0262 0.0186 ( 2550 PWs) bands (ev): -91.6575 -91.6575 -3.8182 -3.8182 8.7161 8.7161 8.9827 8.9827 8.9859 8.9859 11.4788 11.4788 11.4919 11.4919 11.6155 11.6155 14.9237 14.9237 k = 0.0545 0.0315 0.0223 ( 2544 PWs) bands (ev): -91.6575 -91.6575 -3.8042 -3.8042 8.5849 8.5849 8.9519 8.9519 8.9552 8.9552 11.5209 11.5209 11.5337 11.5337 11.6969 11.6969 14.9551 14.9551 k = 0.0636 0.0367 0.0260 ( 2544 PWs) bands (ev): -91.6575 -91.6575 -3.7877 -3.7877 8.4407 8.4407 8.9169 8.9169 8.9204 8.9204 11.5685 11.5685 11.5811 11.5811 11.7820 11.7820 14.9918 14.9918 k = 0.0727 0.0420 0.0297 ( 2541 PWs) bands (ev): -91.6575 -91.6575 -3.7687 -3.7687 8.2863 8.2863 8.8786 8.8786 8.8822 8.8823 11.6209 11.6209 11.6333 11.6333 11.8684 11.8684 15.0332 15.0332 k = 0.0818 0.0472 0.0334 ( 2541 PWs) bands (ev): -91.6575 -91.6575 -3.7471 -3.7471 8.1235 8.1235 8.8374 8.8374 8.8412 8.8412 11.6772 11.6772 11.6893 11.6894 11.9539 11.9539 15.0791 15.0791 k = 0.0909 0.0525 0.0371 ( 2547 PWs) bands (ev): -91.6575 -91.6575 -3.7230 -3.7230 7.9542 7.9542 8.7939 8.7939 8.7978 8.7978 11.7366 11.7366 11.7485 11.7485 12.0372 12.0372 15.1288 15.1288 k = 0.1000 0.0577 0.0408 ( 2544 PWs) bands (ev): -91.6575 -91.6575 -3.6964 -3.6964 7.7796 7.7796 8.7485 8.7485 8.7525 8.7526 11.7982 11.7982 11.8099 11.8099 12.1170 12.1170 15.1817 15.1817 k = 0.1091 0.0630 0.0445 ( 2550 PWs) bands (ev): -91.6575 -91.6575 -3.6672 -3.6672 7.6008 7.6008 8.7017 8.7017 8.7059 8.7059 11.8611 11.8611 11.8727 11.8727 12.1926 12.1926 15.2370 15.2370 k = 0.1182 0.0682 0.0482 ( 2550 PWs) bands (ev): -91.6575 -91.6575 -3.6356 -3.6356 7.4187 7.4187 8.6539 8.6539 8.6582 8.6582 11.9245 11.9245 11.9359 11.9359 12.2635 12.2635 15.2939 15.2939 k = 0.1273 0.0735 0.0520 ( 2550 PWs) bands (ev): -91.6575 -91.6575 -3.6014 -3.6014 7.2340 7.2340 8.6054 8.6054 8.6099 8.6099 11.9874 11.9874 11.9987 11.9987 12.3294 12.3294 15.3513 15.3513 k = 0.1364 0.0787 0.0557 ( 2550 PWs) bands (ev): -91.6575 -91.6575 -3.5648 -3.5648 7.0472 7.0472 8.5566 8.5566 8.5612 8.5612 12.0491 12.0491 12.0602 12.0602 12.3903 12.3903 15.4084 15.4084 k = 0.1455 0.0840 0.0594 ( 2556 PWs) bands (ev): -91.6575 -91.6575 -3.5256 -3.5256 6.8590 6.8590 8.5077 8.5077 8.5124 8.5124 12.1086 12.1086 12.1196 12.1196 12.4462 12.4462 15.4643 15.4643 k = 0.1545 0.0892 0.0631 ( 2550 PWs) bands (ev): -91.6575 -91.6575 -3.4840 -3.4840 6.6697 6.6697 8.4589 8.4589 8.4637 8.4637 12.1649 12.1649 12.1758 12.1758 12.4973 12.4973 15.5179 15.5179 k = 0.1636 0.0945 0.0668 ( 2553 PWs) bands (ev): -91.6575 -91.6575 -3.4399 -3.4399 6.4797 6.4797 8.4105 8.4105 8.4154 8.4154 12.2174 12.2174 12.2282 12.2282 12.5437 12.5437 15.5686 15.5686 k = 0.1727 0.0997 0.0705 ( 2550 PWs) bands (ev): -91.6575 -91.6575 -3.3933 -3.3933 6.2892 6.2892 8.3626 8.3626 8.3675 8.3676 12.2651 12.2651 12.2758 12.2758 12.5858 12.5858 15.6156 15.6156 k = 0.1818 0.1050 0.0742 ( 2550 PWs) bands (ev): -91.6575 -91.6575 -3.3442 -3.3442 6.0986 6.0986 8.3153 8.3153 8.3204 8.3204 12.3072 12.3072 12.3179 12.3179 12.6238 12.6238 15.6585 15.6585 k = 0.1909 0.1102 0.0779 ( 2550 PWs) bands (ev): -91.6575 -91.6575 -3.2928 -3.2928 5.9082 5.9082 8.2689 8.2689 8.2740 8.2740 12.3433 12.3433 12.3538 12.3539 12.6580 12.6580 15.6967 15.6967 k = 0.2000 0.1155 0.0816 ( 2553 PWs) bands (ev): -91.6575 -91.6575 -3.2388 -3.2388 5.7180 5.7180 8.2233 8.2233 8.2285 8.2285 12.3726 12.3726 12.3832 12.3832 12.6887 12.6887 15.7302 15.7302 k = 0.2091 0.1207 0.0854 ( 2547 PWs) bands (ev): -91.6575 -91.6575 -3.1825 -3.1825 5.5284 5.5284 8.1788 8.1788 8.1840 8.1841 12.3950 12.3950 12.4056 12.4056 12.7163 12.7163 15.7587 15.7587 k = 0.2182 0.1260 0.0891 ( 2547 PWs) bands (ev): -91.6575 -91.6575 -3.1238 -3.1238 5.3395 5.3395 8.1353 8.1353 8.1406 8.1406 12.4103 12.4103 12.4208 12.4208 12.7410 12.7410 15.7826 15.7826 k = 0.2273 0.1312 0.0928 ( 2541 PWs) bands (ev): -91.6575 -91.6575 -3.0626 -3.0626 5.1514 5.1514 8.0930 8.0930 8.0984 8.0984 12.4184 12.4184 12.4289 12.4290 12.7630 12.7630 15.8018 15.8018 k = 0.2364 0.1365 0.0965 ( 2541 PWs) bands (ev): -91.6575 -91.6575 -2.9992 -2.9992 4.9643 4.9643 8.0520 8.0520 8.0573 8.0573 12.4197 12.4197 12.4302 12.4302 12.7827 12.7827 15.8167 15.8167 k = 0.2455 0.1417 0.1002 ( 2541 PWs) bands (ev): -91.6575 -91.6575 -2.9333 -2.9333 4.7783 4.7783 8.0121 8.0121 8.0175 8.0176 12.4145 12.4145 12.4250 12.4251 12.8001 12.8001 15.8277 15.8277 k = 0.2545 0.1470 0.1039 ( 2529 PWs) bands (ev): -91.6575 -91.6575 -2.8652 -2.8652 4.5935 4.5935 7.9736 7.9736 7.9790 7.9791 12.4033 12.4033 12.4139 12.4139 12.8156 12.8156 15.8351 15.8351 k = 0.2636 0.1522 0.1076 ( 2530 PWs) bands (ev): -91.6575 -91.6575 -2.7947 -2.7947 4.4102 4.4102 7.9364 7.9364 7.9419 7.9419 12.3867 12.3867 12.3974 12.3974 12.8293 12.8293 15.8393 15.8393 k = 0.2727 0.1575 0.1113 ( 2530 PWs) bands (ev): -91.6575 -91.6575 -2.7220 -2.7220 4.2283 4.2283 7.9006 7.9006 7.9061 7.9061 12.3655 12.3655 12.3762 12.3762 12.8415 12.8415 15.8408 15.8408 k = 0.2818 0.1627 0.1151 ( 2524 PWs) bands (ev): -91.6575 -91.6575 -2.6471 -2.6471 4.0480 4.0480 7.8662 7.8662 7.8717 7.8717 12.3402 12.3402 12.3510 12.3510 12.8521 12.8521 15.8398 15.8398 k = 0.2909 0.1680 0.1188 ( 2524 PWs) bands (ev): -91.6575 -91.6575 -2.5699 -2.5699 3.8694 3.8694 7.8332 7.8332 7.8387 7.8387 12.3117 12.3117 12.3225 12.3225 12.8615 12.8615 15.8368 15.8368 k = 0.3000 0.1732 0.1225 ( 2533 PWs) bands (ev): -91.6575 -91.6575 -2.4906 -2.4906 3.6926 3.6926 7.8016 7.8016 7.8071 7.8071 12.2805 12.2805 12.2914 12.2914 12.8696 12.8696 15.8321 15.8321 k = 0.3091 0.1785 0.1262 ( 2533 PWs) bands (ev): -91.6575 -91.6575 -2.4093 -2.4093 3.5178 3.5178 7.7714 7.7714 7.7770 7.7770 12.2474 12.2474 12.2583 12.2583 12.8767 12.8767 15.8260 15.8260 k = 0.3182 0.1837 0.1299 ( 2533 PWs) bands (ev): -91.6575 -91.6575 -2.3259 -2.3259 3.3450 3.3450 7.7427 7.7427 7.7482 7.7483 12.2128 12.2128 12.2238 12.2238 12.8829 12.8829 15.8188 15.8188 k = 0.3273 0.1890 0.1336 ( 2527 PWs) bands (ev): -91.6575 -91.6575 -2.2405 -2.2405 3.1743 3.1743 7.7154 7.7154 7.7210 7.7210 12.1773 12.1773 12.1884 12.1884 12.8882 12.8882 15.8107 15.8107 k = 0.3364 0.1942 0.1373 ( 2527 PWs) bands (ev): -91.6575 -91.6575 -2.1533 -2.1533 3.0059 3.0059 7.6896 7.6896 7.6951 7.6952 12.1414 12.1414 12.1526 12.1526 12.8927 12.8927 15.8021 15.8021 k = 0.3455 0.1994 0.1410 ( 2533 PWs) bands (ev): -91.6575 -91.6575 -2.0643 -2.0643 2.8399 2.8399 7.6652 7.6652 7.6708 7.6708 12.1056 12.1056 12.1169 12.1169 12.8966 12.8966 15.7930 15.7930 k = 0.3545 0.2047 0.1447 ( 2524 PWs) bands (ev): -91.6575 -91.6575 -1.9737 -1.9737 2.6765 2.6765 7.6423 7.6423 7.6478 7.6478 12.0702 12.0702 12.0815 12.0815 12.8998 12.8998 15.7838 15.7838 k = 0.3636 0.2099 0.1485 ( 2524 PWs) bands (ev): -91.6575 -91.6575 -1.8816 -1.8816 2.5159 2.5159 7.6207 7.6207 7.6263 7.6263 12.0356 12.0356 12.0470 12.0470 12.9026 12.9026 15.7744 15.7744 k = 0.3727 0.2152 0.1522 ( 2518 PWs) bands (ev): -91.6575 -91.6575 -1.7881 -1.7881 2.3583 2.3583 7.6007 7.6007 7.6062 7.6062 12.0021 12.0021 12.0135 12.0135 12.9048 12.9048 15.7652 15.7652 k = 0.3818 0.2204 0.1559 ( 2515 PWs) bands (ev): -91.6575 -91.6575 -1.6936 -1.6936 2.2039 2.2039 7.5820 7.5820 7.5876 7.5876 11.9699 11.9699 11.9814 11.9814 12.9067 12.9067 15.7561 15.7561 k = 0.3909 0.2257 0.1596 ( 2515 PWs) bands (ev): -91.6575 -91.6575 -1.5983 -1.5983 2.0530 2.0530 7.5648 7.5648 7.5704 7.5704 11.9393 11.9393 11.9508 11.9508 12.9082 12.9082 15.7474 15.7474 k = 0.4000 0.2309 0.1633 ( 2512 PWs) bands (ev): -91.6575 -91.6575 -1.5025 -1.5025 1.9061 1.9061 7.5490 7.5490 7.5545 7.5545 11.9105 11.9105 11.9220 11.9220 12.9094 12.9094 15.7391 15.7391 k = 0.4091 0.2362 0.1670 ( 2512 PWs) bands (ev): -91.6575 -91.6575 -1.4068 -1.4068 1.7636 1.7636 7.5346 7.5346 7.5401 7.5401 11.8836 11.8836 11.8952 11.8952 12.9103 12.9103 15.7313 15.7313 k = 0.4182 0.2414 0.1707 ( 2518 PWs) bands (ev): -91.6575 -91.6575 -1.3117 -1.3117 1.6261 1.6261 7.5216 7.5216 7.5271 7.5271 11.8589 11.8589 11.8705 11.8706 12.9110 12.9110 15.7240 15.7240 k = 0.4273 0.2467 0.1744 ( 2503 PWs) bands (ev): -91.6575 -91.6575 -1.2180 -1.2180 1.4945 1.4945 7.5100 7.5100 7.5155 7.5155 11.8364 11.8364 11.8481 11.8481 12.9116 12.9116 15.7173 15.7173 k = 0.4364 0.2519 0.1781 ( 2509 PWs) bands (ev): -91.6575 -91.6575 -1.1268 -1.1268 1.3698 1.3698 7.4997 7.4997 7.5053 7.5053 11.8164 11.8164 11.8281 11.8281 12.9120 12.9120 15.7114 15.7114 k = 0.4455 0.2572 0.1819 ( 2509 PWs) bands (ev): -91.6575 -91.6575 -1.0395 -1.0395 1.2533 1.2533 7.4909 7.4909 7.4964 7.4964 11.7988 11.7988 11.8105 11.8105 12.9123 12.9123 15.7061 15.7061 k = 0.4545 0.2624 0.1856 ( 2509 PWs) bands (ev): -91.6575 -91.6575 -0.9578 -0.9578 1.1470 1.1470 7.4834 7.4834 7.4889 7.4889 11.7838 11.7838 11.7956 11.7956 12.9125 12.9125 15.7016 15.7016 k = 0.4636 0.2677 0.1893 ( 2509 PWs) bands (ev): -91.6575 -91.6575 -0.8842 -0.8842 1.0532 1.0532 7.4773 7.4773 7.4828 7.4828 11.7714 11.7714 11.7832 11.7832 12.9127 12.9127 15.6979 15.6979 k = 0.4727 0.2729 0.1930 ( 2512 PWs) bands (ev): -91.6575 -91.6575 -0.8214 -0.8214 0.9748 0.9748 7.4725 7.4725 7.4781 7.4781 11.7617 11.7617 11.7735 11.7735 12.9128 12.9128 15.6949 15.6949 k = 0.4818 0.2782 0.1967 ( 2512 PWs) bands (ev): -91.6575 -91.6575 -0.7730 -0.7730 0.9152 0.9152 7.4691 7.4691 7.4747 7.4747 11.7548 11.7548 11.7666 11.7666 12.9128 12.9128 15.6928 15.6928 k = 0.4909 0.2834 0.2004 ( 2512 PWs) bands (ev): -91.6575 -91.6575 -0.7422 -0.7422 0.8777 0.8777 7.4671 7.4671 7.4726 7.4726 11.7506 11.7506 11.7624 11.7624 12.9128 12.9128 15.6916 15.6916 k = 0.5000 0.2887 0.2041 ( 2512 PWs) bands (ev): -91.6575 -91.6575 -0.7316 -0.7316 0.8648 0.8648 7.4664 7.4664 7.4720 7.4720 11.7492 11.7492 11.7610 11.7610 12.9129 12.9129 15.6912 15.6912 k = 0.5000 0.2887 0.2041 ( 2512 PWs) bands (ev): -91.6575 -91.6575 -0.7316 -0.7316 0.8648 0.8648 7.4664 7.4664 7.4720 7.4720 11.7492 11.7492 11.7610 11.7610 12.9129 12.9129 15.6912 15.6912 k = 0.5032 0.2794 0.2094 ( 2512 PWs) bands (ev): -91.6575 -91.6575 -0.7305 -0.7304 0.8660 0.8661 7.4596 7.4596 7.4669 7.4669 11.7485 11.7490 11.7640 11.7641 12.9203 12.9204 15.6972 15.6976 k = 0.5064 0.2702 0.2146 ( 2512 PWs) bands (ev): -91.6575 -91.6575 -0.7271 -0.7269 0.8695 0.8697 7.4354 7.4355 7.4556 7.4556 11.7394 11.7404 11.7803 11.7804 12.9426 12.9427 15.7157 15.7163 k = 0.5096 0.2609 0.2198 ( 2513 PWs) bands (ev): -91.6575 -91.6575 -0.7213 -0.7210 0.8754 0.8757 7.3946 7.3946 7.4381 7.4381 11.7220 11.7233 11.8102 11.8102 12.9795 12.9796 15.7460 15.7469 k = 0.5128 0.2517 0.2251 ( 2509 PWs) bands (ev): -91.6575 -91.6575 -0.7132 -0.7128 0.8837 0.8840 7.3382 7.3383 7.4142 7.4143 11.6975 11.6991 11.8520 11.8520 13.0302 13.0303 15.7875 15.7886 k = 0.5160 0.2424 0.2303 ( 2510 PWs) bands (ev): -91.6575 -91.6575 -0.7028 -0.7022 0.8943 0.8948 7.2674 7.2675 7.3844 7.3844 11.6667 11.6685 11.9052 11.9052 13.0940 13.0941 15.8391 15.8405 k = 0.5192 0.2332 0.2355 ( 2512 PWs) bands (ev): -91.6575 -91.6575 -0.6900 -0.6894 0.9074 0.9079 7.1833 7.1835 7.3489 7.3490 11.6299 11.6320 11.9691 11.9692 13.1699 13.1700 15.8998 15.9014 k = 0.5224 0.2239 0.2408 ( 2512 PWs) bands (ev): -91.6575 -91.6575 -0.6749 -0.6742 0.9227 0.9233 7.0873 7.0875 7.3084 7.3085 11.5879 11.5902 12.0434 12.0434 13.2569 13.2569 15.9679 15.9696 k = 0.5256 0.2147 0.2460 ( 2512 PWs) bands (ev): -91.6575 -91.6575 -0.6576 -0.6568 0.9405 0.9412 6.9804 6.9806 7.2634 7.2634 11.5413 11.5437 12.1273 12.1273 13.3537 13.3537 16.0417 16.0435 k = 0.5288 0.2054 0.2512 ( 2515 PWs) bands (ev): -91.6575 -91.6575 -0.6380 -0.6370 0.9606 0.9614 6.8640 6.8643 7.2145 7.2145 11.4907 11.4931 12.2203 12.2203 13.4591 13.4593 16.1192 16.1211 k = 0.5321 0.1962 0.2565 ( 2517 PWs) bands (ev): -91.6575 -91.6575 -0.6161 -0.6150 0.9831 0.9839 6.7392 6.7395 7.1621 7.1621 11.4367 11.4392 12.3218 12.3218 13.5722 13.5724 16.1980 16.1999 k = 0.5353 0.1869 0.2617 ( 2517 PWs) bands (ev): -91.6575 -91.6575 -0.5919 -0.5907 1.0079 1.0088 6.6071 6.6075 7.1069 7.1069 11.3799 11.3825 12.4313 12.4313 13.6919 13.6921 16.2755 16.2772 k = 0.5385 0.1776 0.2669 ( 2518 PWs) bands (ev): -91.6575 -91.6575 -0.5655 -0.5643 1.0351 1.0361 6.4687 6.4692 7.0494 7.0494 11.3209 11.3235 12.5482 12.5482 13.8170 13.8174 16.3482 16.3499 k = 0.5417 0.1684 0.2722 ( 2517 PWs) bands (ev): -91.6575 -91.6575 -0.5369 -0.5355 1.0646 1.0657 6.3250 6.3256 6.9899 6.9899 11.2603 11.2628 12.6720 12.6721 13.9469 13.9472 16.4127 16.4142 k = 0.5449 0.1591 0.2774 ( 2520 PWs) bands (ev): -91.6575 -91.6575 -0.5061 -0.5046 1.0964 1.0976 6.1768 6.1775 6.9290 6.9290 11.1984 11.2009 12.8023 12.8023 14.0804 14.0808 16.4649 16.4661 k = 0.5481 0.1499 0.2826 ( 2516 PWs) bands (ev): -91.6575 -91.6575 -0.4732 -0.4716 1.1306 1.1318 6.0249 6.0256 6.8671 6.8671 11.1357 11.1382 12.9386 12.9386 14.2169 14.2173 16.5007 16.5017 k = 0.5513 0.1406 0.2879 ( 2515 PWs) bands (ev): -91.6575 -91.6575 -0.4381 -0.4364 1.1670 1.1684 5.8700 5.8707 6.8044 6.8045 11.0726 11.0750 13.0804 13.0805 14.3553 14.3558 16.5164 16.5172 k = 0.5545 0.1314 0.2931 ( 2514 PWs) bands (ev): -91.6575 -91.6575 -0.4010 -0.3992 1.2058 1.2072 5.7126 5.7134 6.7415 6.7415 11.0093 11.0117 13.2275 13.2275 14.4948 14.4953 16.5099 16.5105 k = 0.5577 0.1221 0.2983 ( 2514 PWs) bands (ev): -91.6575 -91.6575 -0.3618 -0.3599 1.2468 1.2483 5.5533 5.5543 6.6784 6.6784 10.9462 10.9486 13.3794 13.3795 14.6340 14.6346 16.4809 16.4814 k = 0.5609 0.1129 0.3036 ( 2520 PWs) bands (ev): -91.6575 -91.6575 -0.3206 -0.3186 1.2901 1.2916 5.3928 5.3938 6.6156 6.6156 10.8835 10.8858 13.5359 13.5359 14.7716 14.7721 16.4318 16.4322 k = 0.5641 0.1036 0.3088 ( 2520 PWs) bands (ev): -91.6575 -91.6575 -0.2775 -0.2753 1.3356 1.3372 5.2313 5.2324 6.5532 6.5532 10.8214 10.8237 13.6965 13.6965 14.9049 14.9054 16.3672 16.3677 k = 0.5673 0.0944 0.3140 ( 2522 PWs) bands (ev): -91.6575 -91.6575 -0.2325 -0.2302 1.3833 1.3850 5.0695 5.0707 6.4914 6.4914 10.7601 10.7624 13.8609 13.8610 15.0303 15.0308 16.2943 16.2948 k = 0.5705 0.0851 0.3193 ( 2523 PWs) bands (ev): -91.6575 -91.6575 -0.1857 -0.1833 1.4331 1.4349 4.9076 4.9089 6.4305 6.4305 10.6999 10.7020 14.0289 14.0290 15.1410 15.1414 16.2229 16.2235 k = 0.5737 0.0759 0.3245 ( 2521 PWs) bands (ev): -91.6575 -91.6575 -0.1372 -0.1348 1.4851 1.4870 4.7462 4.7475 6.3706 6.3706 10.6407 10.6428 14.2002 14.2002 15.2261 15.2264 16.1672 16.1678 k = 0.5769 0.0666 0.3297 ( 2529 PWs) bands (ev): -91.6575 -91.6575 -0.0872 -0.0846 1.5392 1.5411 4.5855 4.5870 6.3118 6.3119 10.5828 10.5848 14.3743 14.3744 15.2701 15.2702 16.1451 16.1457 k = 0.5801 0.0574 0.3350 ( 2529 PWs) bands (ev): -91.6575 -91.6575 -0.0356 -0.0329 1.5952 1.5972 4.4261 4.4277 6.2544 6.2544 10.5263 10.5282 14.5510 14.5510 15.2613 15.2614 16.1701 16.1706 k = 0.5833 0.0481 0.3402 ( 2535 PWs) bands (ev): -91.6575 -91.6575 0.0172 0.0200 1.6532 1.6552 4.2683 4.2700 6.1984 6.1984 10.4712 10.4731 14.7298 14.7299 15.2027 15.2029 16.2407 16.2411 k = 0.5865 0.0389 0.3454 ( 2531 PWs) bands (ev): -91.6575 -91.6575 0.0712 0.0741 1.7130 1.7150 4.1126 4.1144 6.1439 6.1439 10.4177 10.4196 14.9104 14.9104 15.1083 15.1088 16.3439 16.3442 k = 0.5897 0.0296 0.3507 ( 2527 PWs) bands (ev): -91.6575 -91.6575 0.1260 0.1291 1.7744 1.7765 3.9595 3.9615 6.0910 6.0910 10.3659 10.3677 14.9917 14.9923 15.0922 15.0923 16.4669 16.4673 k = 0.5929 0.0204 0.3559 ( 2525 PWs) bands (ev): -91.6575 -91.6575 0.1815 0.1847 1.8373 1.8393 3.8097 3.8118 6.0399 6.0399 10.3158 10.3175 14.8618 14.8625 15.2745 15.2746 16.6013 16.6018 k = 0.5962 0.0111 0.3611 ( 2525 PWs) bands (ev): -91.6575 -91.6575 0.2373 0.2406 1.9013 1.9034 3.6638 3.6660 5.9905 5.9905 10.2674 10.2690 14.7239 14.7247 15.4567 15.4568 16.7420 16.7425 k = 0.5994 0.0019 0.3664 ( 2529 PWs) bands (ev): -91.6575 -91.6575 0.2929 0.2964 1.9660 1.9681 3.5228 3.5252 5.9430 5.9431 10.2209 10.2225 14.5811 14.5820 15.6378 15.6378 16.8855 16.8861 k = 0.6026-0.0074 0.3716 ( 2531 PWs) bands (ev): -91.6575 -91.6575 0.3479 0.3515 2.0309 2.0328 3.3880 3.3906 5.8975 5.8975 10.1762 10.1777 14.4355 14.4364 15.8165 15.8166 17.0292 17.0300 k = 0.6058-0.0167 0.3768 ( 2535 PWs) bands (ev): -91.6575 -91.6575 0.4016 0.4052 2.0948 2.0967 3.2610 3.2639 5.8539 5.8539 10.1335 10.1350 14.2884 14.2894 15.9913 15.9914 17.1709 17.1719 k = 0.6090-0.0259 0.3821 ( 2537 PWs) bands (ev): -91.6575 -91.6575 0.4530 0.4568 2.1562 2.1580 3.1444 3.1476 5.8124 5.8124 10.0928 10.0942 14.1408 14.1418 16.1603 16.1604 17.3080 17.3092 k = 0.6122-0.0352 0.3873 ( 2529 PWs) bands (ev): -91.6575 -91.6575 0.5012 0.5052 2.2126 2.2141 3.0418 3.0454 5.7730 5.7730 10.0541 10.0554 13.9932 13.9943 16.3207 16.3208 17.4375 17.4389 k = 0.6154-0.0444 0.3925 ( 2527 PWs) bands (ev): -91.6575 -91.6575 0.5449 0.5489 2.2598 2.2610 2.9588 2.9628 5.7357 5.7357 10.0174 10.0187 13.8463 13.8474 16.4696 16.4697 17.5555 17.5571 k = 0.6186-0.0537 0.3978 ( 2529 PWs) bands (ev): -91.6575 -91.6575 0.5824 0.5865 2.2923 2.2930 2.9025 2.9071 5.7006 5.7006 9.9828 9.9840 13.7004 13.7015 16.6034 16.6036 17.6576 17.6593 k = 0.6218-0.0629 0.4030 ( 2522 PWs) bands (ev): -91.6575 -91.6575 0.6118 0.6159 2.3053 2.3057 2.8796 2.8845 5.6677 5.6677 9.9503 9.9515 13.5558 13.5570 16.7190 16.7191 17.7395 17.7414 k = 0.6250-0.0722 0.4082 ( 2522 PWs) bands (ev): -91.6575 -91.6575 0.6309 0.6350 2.3002 2.3004 2.8909 2.8961 5.6370 5.6370 9.9200 9.9211 13.4128 13.4140 16.8139 16.8140 17.7989 17.8008 k = 0.6250-0.0722 0.4082 ( 2522 PWs) bands (ev): -91.6575 -91.6575 0.6309 0.6350 2.3002 2.3004 2.8909 2.8961 5.6370 5.6370 9.9200 9.9211 13.4128 13.4140 16.8139 16.8140 17.7989 17.8008 k = 0.6196-0.0690 0.4171 ( 2522 PWs) bands (ev): -91.6575 -91.6575 0.6317 0.6358 2.3012 2.3015 2.8920 2.8971 5.6273 5.6277 9.9318 9.9329 13.4134 13.4146 16.8011 16.8014 17.7532 17.7564 k = 0.6141-0.0659 0.4260 ( 2526 PWs) bands (ev): -91.6575 -91.6575 0.6342 0.6383 2.3043 2.3045 2.8951 2.9003 5.5989 5.5997 9.9668 9.9680 13.4151 13.4163 16.7639 16.7643 17.6443 17.6485 k = 0.6087-0.0628 0.4349 ( 2528 PWs) bands (ev): -91.6575 -91.6575 0.6383 0.6424 2.3094 2.3097 2.9004 2.9055 5.5528 5.5539 10.0242 10.0254 13.4180 13.4192 16.7050 16.7057 17.5065 17.5112 k = 0.6033-0.0596 0.4437 ( 2522 PWs) bands (ev): -91.6575 -91.6575 0.6440 0.6481 2.3165 2.3169 2.9077 2.9129 5.4905 5.4919 10.1023 10.1037 13.4220 13.4232 16.6281 16.6290 17.3557 17.3605 k = 0.5978-0.0565 0.4526 ( 2524 PWs) bands (ev): -91.6575 -91.6575 0.6512 0.6554 2.3256 2.3260 2.9172 2.9224 5.4136 5.4154 10.1995 10.2009 13.4271 13.4282 16.5371 16.5382 17.1985 17.2033 k = 0.5924-0.0533 0.4615 ( 2528 PWs) bands (ev): -91.6575 -91.6575 0.6600 0.6642 2.3367 2.3372 2.9287 2.9339 5.3243 5.3264 10.3136 10.3152 13.4332 13.4343 16.4352 16.4365 17.0379 17.0427 k = 0.5870-0.0502 0.4704 ( 2527 PWs) bands (ev): -91.6575 -91.6575 0.6703 0.6745 2.3498 2.3503 2.9424 2.9475 5.2244 5.2268 10.4427 10.4443 13.4403 13.4414 16.3253 16.3269 16.8757 16.8804 k = 0.5815-0.0471 0.4792 ( 2521 PWs) bands (ev): -91.6575 -91.6575 0.6819 0.6862 2.3647 2.3652 2.9581 2.9632 5.1159 5.1185 10.5848 10.5864 13.4485 13.4495 16.2099 16.2117 16.7128 16.7174 k = 0.5761-0.0439 0.4881 ( 2525 PWs) bands (ev): -91.6575 -91.6575 0.6949 0.6993 2.3815 2.3820 2.9759 2.9810 5.0006 5.0034 10.7379 10.7396 13.4575 13.4584 16.0909 16.0929 16.5501 16.5545 k = 0.5707-0.0408 0.4970 ( 2525 PWs) bands (ev): -91.6575 -91.6575 0.7092 0.7135 2.3999 2.4006 2.9957 3.0008 4.8801 4.8831 10.9002 10.9019 13.4674 13.4683 15.9697 15.9720 16.3881 16.3923 k = 0.5652-0.0377 0.5059 ( 2525 PWs) bands (ev): -91.6575 -91.6575 0.7245 0.7289 2.4201 2.4207 3.0176 3.0227 4.7558 4.7591 11.0700 11.0716 13.4782 13.4790 15.8479 15.8504 16.2272 16.2314 k = 0.5598-0.0345 0.5147 ( 2532 PWs) bands (ev): -91.6575 -91.6575 0.7408 0.7452 2.4418 2.4424 3.0415 3.0465 4.6292 4.6327 11.2455 11.2471 13.4899 13.4906 15.7265 15.7293 16.0681 16.0720 k = 0.5543-0.0314 0.5236 ( 2532 PWs) bands (ev): -91.6575 -91.6575 0.7578 0.7624 2.4648 2.4655 3.0673 3.0724 4.5015 4.5053 11.4248 11.4263 13.5027 13.5032 15.6068 15.6098 15.9111 15.9149 k = 0.5489-0.0282 0.5325 ( 2532 PWs) bands (ev): -91.6575 -91.6575 0.7755 0.7801 2.4890 2.4897 3.0951 3.1001 4.3741 4.3781 11.6060 11.6074 13.5168 13.5172 15.4898 15.4930 15.7570 15.7605 k = 0.5435-0.0251 0.5414 ( 2522 PWs) bands (ev): -91.6575 -91.6575 0.7934 0.7981 2.5140 2.5148 3.1247 3.1296 4.2481 4.2523 11.7865 11.7879 13.5327 13.5330 15.3765 15.3799 15.6063 15.6096 k = 0.5380-0.0220 0.5502 ( 2524 PWs) bands (ev): -91.6575 -91.6575 0.8114 0.8161 2.5396 2.5403 3.1560 3.1609 4.1248 4.1294 11.9634 11.9646 13.5515 13.5517 15.2678 15.2714 15.4603 15.4631 k = 0.5326-0.0188 0.5591 ( 2524 PWs) bands (ev): -91.6575 -91.6575 0.8289 0.8338 2.5652 2.5660 3.1889 3.1937 4.0059 4.0107 12.1327 12.1337 13.5745 13.5745 15.1647 15.1684 15.3204 15.3228 k = 0.5272-0.0157 0.5680 ( 2520 PWs) bands (ev): -91.6575 -91.6575 0.8457 0.8506 2.5903 2.5910 3.2230 3.2277 3.8930 3.8982 12.2892 12.2900 13.6037 13.6039 15.0676 15.0714 15.1895 15.1910 k = 0.5217-0.0126 0.5769 ( 2517 PWs) bands (ev): -91.6575 -91.6575 0.8612 0.8661 2.6138 2.6145 3.2578 3.2622 3.7885 3.7941 12.4265 12.4271 13.6413 13.6416 14.9762 14.9801 15.0715 15.0723 k = 0.5163-0.0094 0.5857 ( 2512 PWs) bands (ev): -91.6575 -91.6575 0.8746 0.8796 2.6347 2.6354 3.2921 3.2961 3.6956 3.7018 12.5378 12.5381 13.6881 13.6884 14.8908 14.8953 14.9710 14.9733 k = 0.5109-0.0063 0.5946 ( 2512 PWs) bands (ev): -91.6575 -91.6575 0.8854 0.8904 2.6516 2.6522 3.3234 3.3267 3.6193 3.6261 12.6175 12.6177 13.7400 13.7402 14.8183 14.8235 14.8918 14.8957 k = 0.5054-0.0031 0.6035 ( 2520 PWs) bands (ev): -91.6575 -91.6575 0.8925 0.8976 2.6627 2.6633 3.3466 3.3486 3.5676 3.5750 12.6635 12.6637 13.7845 13.7847 14.7756 14.7812 14.8321 14.8366 k = 0.5000-0.0000 0.6124 ( 2520 PWs) bands (ev): -91.6575 -91.6575 0.8951 0.9003 2.6666 2.6672 3.3548 3.3556 3.5497 3.5573 12.6780 12.6781 13.8032 13.8033 14.7754 14.7806 14.7970 14.7988 k = 0.5000-0.0000 0.6124 ( 2520 PWs) bands (ev): -91.6575 -91.6575 0.8951 0.9003 2.6666 2.6672 3.3548 3.3556 3.5497 3.5573 12.6780 12.6781 13.8032 13.8033 14.7754 14.7806 14.7970 14.7988 k = 0.5000 0.0064 0.6033 ( 2520 PWs) bands (ev): -91.6575 -91.6575 0.8905 0.8956 2.6641 2.6647 3.3365 3.3389 3.5785 3.5858 12.6714 12.6715 13.8025 13.8026 14.7375 14.7433 14.8445 14.8496 k = 0.5000 0.0128 0.5942 ( 2510 PWs) bands (ev): -91.6575 -91.6575 0.8769 0.8819 2.6554 2.6561 3.3039 3.3074 3.6449 3.6517 12.6521 12.6522 13.7995 13.7997 14.7053 14.7112 14.9115 14.9166 k = 0.5000 0.0192 0.5852 ( 2508 PWs) bands (ev): -91.6575 -91.6575 0.8547 0.8597 2.6379 2.6388 3.2799 3.2838 3.7280 3.7345 12.6214 12.6215 13.7922 13.7923 14.6895 14.6954 14.9864 14.9914 k = 0.5000 0.0257 0.5761 ( 2510 PWs) bands (ev): -91.6575 -91.6575 0.8248 0.8297 2.6092 2.6103 3.2738 3.2779 3.8201 3.8263 12.5810 12.5811 13.7780 13.7781 14.6923 14.6981 15.0676 15.0725 k = 0.5000 0.0321 0.5670 ( 2514 PWs) bands (ev): -91.6575 -91.6575 0.7881 0.7929 2.5685 2.5698 3.2885 3.2925 3.9179 3.9240 12.5331 12.5332 13.7553 13.7556 14.7141 14.7198 15.1541 15.1588 k = 0.5000 0.0385 0.5579 ( 2520 PWs) bands (ev): -91.6575 -91.6575 0.7458 0.7504 2.5172 2.5187 3.3230 3.3269 4.0200 4.0260 12.4793 12.4795 13.7238 13.7244 14.7541 14.7596 15.2452 15.2498 k = 0.5000 0.0449 0.5489 ( 2514 PWs) bands (ev): -91.6575 -91.6575 0.6987 0.7032 2.4579 2.4597 3.3745 3.3783 4.1253 4.1313 12.4214 12.4216 13.6846 13.6855 14.8099 14.8152 15.3403 15.3448 k = 0.5000 0.0513 0.5398 ( 2516 PWs) bands (ev): -91.6575 -91.6575 0.6478 0.6522 2.3932 2.3951 3.4400 3.4438 4.2334 4.2393 12.3608 12.3611 13.6392 13.6403 14.8789 14.8841 15.4393 15.4436 k = 0.5000 0.0577 0.5307 ( 2518 PWs) bands (ev): -91.6575 -91.6575 0.5941 0.5983 2.3252 2.3273 3.5169 3.5206 4.3438 4.3497 12.2987 12.2990 13.5891 13.5904 14.9584 14.9634 15.5417 15.5459 k = 0.5000 0.0642 0.5217 ( 2516 PWs) bands (ev): -91.6575 -91.6575 0.5382 0.5423 2.2555 2.2576 3.6031 3.6067 4.4560 4.4619 12.2358 12.2363 13.5357 13.5372 15.0460 15.0509 15.6474 15.6515 k = 0.5000 0.0706 0.5126 ( 2526 PWs) bands (ev): -91.6575 -91.6575 0.4809 0.4848 2.1850 2.1873 3.6970 3.7007 4.5700 4.5758 12.1731 12.1737 13.4802 13.4819 15.1397 15.1444 15.7565 15.7604 k = 0.5000 0.0770 0.5035 ( 2520 PWs) bands (ev): -91.6575 -91.6575 0.4226 0.4264 2.1147 2.1170 3.7975 3.8011 4.6853 4.6911 12.1111 12.1118 13.4233 13.4252 15.2377 15.2423 15.8687 15.8725 k = 0.5000 0.0834 0.4944 ( 2520 PWs) bands (ev): -91.6575 -91.6575 0.3639 0.3675 2.0451 2.0473 3.9035 3.9072 4.8017 4.8076 12.0504 12.0512 13.3658 13.3678 15.3385 15.3429 15.9842 15.9878 k = 0.5000 0.0898 0.4854 ( 2520 PWs) bands (ev): -91.6575 -91.6575 0.3051 0.3086 1.9764 1.9786 4.0144 4.0181 4.9191 4.9250 11.9914 11.9923 13.3081 13.3102 15.4404 15.4447 16.1028 16.1063 k = 0.5000 0.0962 0.4763 ( 2528 PWs) bands (ev): -91.6575 -91.6575 0.2467 0.2500 1.9090 1.9112 4.1296 4.1333 5.0372 5.0431 11.9344 11.9354 13.2505 13.2527 15.5421 15.5462 16.2247 16.2281 k = 0.5000 0.1026 0.4672 ( 2522 PWs) bands (ev): -91.6575 -91.6575 0.1887 0.1919 1.8431 1.8453 4.2485 4.2523 5.1557 5.1616 11.8797 11.8809 13.1933 13.1955 15.6418 15.6457 16.3498 16.3530 k = 0.5000 0.1091 0.4581 ( 2526 PWs) bands (ev): -91.6575 -91.6575 0.1316 0.1347 1.7790 1.7811 4.3708 4.3746 5.2746 5.2804 11.8277 11.8291 13.1366 13.1389 15.7372 15.7410 16.4780 16.4811 k = 0.5000 0.1155 0.4491 ( 2518 PWs) bands (ev): -91.6575 -91.6575 0.0755 0.0785 1.7166 1.7187 4.4960 4.4999 5.3934 5.3993 11.7786 11.7801 13.0806 13.0829 15.8252 15.8288 16.6089 16.6119 k = 0.5000 0.1219 0.4400 ( 2524 PWs) bands (ev): -91.6575 -91.6575 0.0207 0.0235 1.6561 1.6581 4.6239 4.6277 5.5120 5.5179 11.7327 11.7343 13.0253 13.0276 15.9002 15.9034 16.7392 16.7423 k = 0.5000 0.1283 0.4309 ( 2518 PWs) bands (ev): -91.6575 -91.6575 -0.0329 -0.0302 1.5975 1.5995 4.7541 4.7580 5.6301 5.6359 11.6900 11.6918 12.9707 12.9731 15.9512 15.9537 16.7221 16.7272 k = 0.5000 0.1347 0.4219 ( 2522 PWs) bands (ev): -91.6575 -91.6575 -0.0850 -0.0824 1.5411 1.5430 4.8863 4.8902 5.7475 5.7533 11.6509 11.6528 12.9169 12.9193 15.9561 15.9574 16.5859 16.5891 k = 0.5000 0.1411 0.4128 ( 2518 PWs) bands (ev): -91.6575 -91.6575 -0.1354 -0.1330 1.4867 1.4885 5.0203 5.0242 5.8637 5.8695 11.6156 11.6176 12.8638 12.8662 15.8877 15.8888 16.5137 16.5148 k = 0.5000 0.1475 0.4037 ( 2518 PWs) bands (ev): -91.6575 -91.6575 -0.1842 -0.1819 1.4344 1.4362 5.1558 5.1597 5.9786 5.9844 11.5842 11.5863 12.8113 12.8138 15.7500 15.7525 16.5025 16.5031 k = 0.5000 0.1540 0.3946 ( 2520 PWs) bands (ev): -91.6575 -91.6575 -0.2313 -0.2290 1.3844 1.3861 5.2925 5.2964 6.0919 6.0975 11.5568 11.5591 12.7594 12.7619 15.5748 15.5780 16.5208 16.5222 k = 0.5000 0.1604 0.3856 ( 2520 PWs) bands (ev): -91.6575 -91.6575 -0.2765 -0.2743 1.3365 1.3381 5.4301 5.4340 6.2030 6.2086 11.5337 11.5360 12.7080 12.7104 15.3840 15.3875 16.5464 16.5482 k = 0.5000 0.1668 0.3765 ( 2518 PWs) bands (ev): -91.6575 -91.6575 -0.3197 -0.3177 1.2909 1.2924 5.5683 5.5722 6.3118 6.3173 11.5149 11.5173 12.6568 12.6593 15.1878 15.1915 16.5674 16.5694 k = 0.5000 0.1732 0.3674 ( 2522 PWs) bands (ev): -91.6575 -91.6575 -0.3611 -0.3592 1.2475 1.2490 5.7067 5.7106 6.4179 6.4233 11.5006 11.5031 12.6058 12.6082 14.9912 14.9949 16.5779 16.5801 k = 0.5000 0.1796 0.3584 ( 2512 PWs) bands (ev): -91.6575 -91.6575 -0.4004 -0.3986 1.2063 1.2078 5.8450 5.8488 6.5208 6.5261 11.4908 11.4935 12.5547 12.5570 14.7970 14.8006 16.5748 16.5770 k = 0.5000 0.1860 0.3493 ( 2514 PWs) bands (ev): -91.6575 -91.6575 -0.4376 -0.4359 1.1675 1.1689 5.9828 5.9865 6.6202 6.6253 11.4857 11.4884 12.5032 12.5055 14.6068 14.6103 16.5567 16.5589 k = 0.5000 0.1925 0.3402 ( 2516 PWs) bands (ev): -91.6575 -91.6575 -0.4727 -0.4712 1.1310 1.1322 6.1195 6.1232 6.7157 6.7206 11.4851 11.4879 12.4513 12.4534 14.4220 14.4254 16.5237 16.5258 k = 0.5000 0.1989 0.3311 ( 2508 PWs) bands (ev): -91.6575 -91.6575 -0.5058 -0.5043 1.0968 1.0980 6.2547 6.2583 6.8069 6.8116 11.4891 11.4919 12.3985 12.4005 14.2439 14.2471 16.4768 16.4789 k = 0.5000 0.2053 0.3221 ( 2512 PWs) bands (ev): -91.6575 -91.6575 -0.5366 -0.5352 1.0649 1.0660 6.3877 6.3913 6.8934 6.8980 11.4976 11.5004 12.3447 12.3466 14.0734 14.0764 16.4182 16.4203 k = 0.5000 0.2117 0.3130 ( 2516 PWs) bands (ev): -91.6575 -91.6575 -0.5652 -0.5640 1.0353 1.0363 6.5179 6.5214 6.9749 6.9793 11.5103 11.5131 12.2896 12.2914 13.9117 13.9144 16.3504 16.3524 k = 0.5000 0.2181 0.3039 ( 2514 PWs) bands (ev): -91.6575 -91.6575 -0.5917 -0.5905 1.0081 1.0091 6.6445 6.6478 7.0511 7.0552 11.5270 11.5298 12.2333 12.2348 13.7597 13.7621 16.2761 16.2781 k = 0.5000 0.2245 0.2948 ( 2518 PWs) bands (ev): -91.6575 -91.6575 -0.6159 -0.6148 0.9833 0.9841 6.7665 6.7696 7.1216 7.1254 11.5472 11.5499 12.1757 12.1770 13.6184 13.6205 16.1982 16.2002 k = 0.5000 0.2309 0.2858 ( 2514 PWs) bands (ev): -91.6575 -91.6575 -0.6378 -0.6369 0.9608 0.9615 6.8830 6.8859 7.1861 7.1896 11.5705 11.5731 12.1173 12.1183 13.4886 13.4903 16.1192 16.1212 k = 0.5000 0.2374 0.2767 ( 2510 PWs) bands (ev): -91.6575 -91.6575 -0.6575 -0.6567 0.9406 0.9413 6.9927 6.9955 7.2444 7.2476 11.5960 11.5985 12.0586 12.0594 13.3710 13.3724 16.0418 16.0437 k = 0.5000 0.2438 0.2676 ( 2510 PWs) bands (ev): -91.6575 -91.6575 -0.6749 -0.6741 0.9228 0.9234 7.0946 7.0971 7.2964 7.2992 11.6231 11.6254 12.0006 12.0012 13.2661 13.2671 15.9680 15.9698 k = 0.5000 0.2502 0.2586 ( 2512 PWs) bands (ev): -91.6575 -91.6575 -0.6899 -0.6893 0.9074 0.9079 7.1871 7.1894 7.3417 7.3442 11.6506 11.6528 11.9449 11.9453 13.1743 13.1750 15.9000 15.9016 k = 0.5000 0.2566 0.2495 ( 2514 PWs) bands (ev): -91.6575 -91.6575 -0.7027 -0.7022 0.8944 0.8948 7.2689 7.2708 7.3803 7.3824 11.6775 11.6794 11.8930 11.8932 13.0957 13.0962 15.8393 15.8407 k = 0.5000 0.2630 0.2404 ( 2512 PWs) bands (ev): -91.6575 -91.6575 -0.7132 -0.7127 0.8837 0.8841 7.3384 7.3400 7.4121 7.4138 11.7023 11.7039 11.8469 11.8470 13.0308 13.0311 15.7876 15.7888 k = 0.5000 0.2694 0.2313 ( 2508 PWs) bands (ev): -91.6575 -91.6575 -0.7213 -0.7210 0.8754 0.8757 7.3942 7.3955 7.4370 7.4383 11.7236 11.7249 11.8086 11.8086 12.9796 12.9798 15.7460 15.7470 k = 0.5000 0.2758 0.2223 ( 2512 PWs) bands (ev): -91.6575 -91.6575 -0.7271 -0.7269 0.8695 0.8697 7.4351 7.4359 7.4550 7.4559 11.7397 11.7407 11.7800 11.7802 12.9427 12.9428 15.7157 15.7163 k = 0.5000 0.2823 0.2132 ( 2512 PWs) bands (ev): -91.6575 -91.6575 -0.7305 -0.7304 0.8660 0.8661 7.4594 7.4597 7.4668 7.4671 11.7485 11.7490 11.7640 11.7640 12.9203 12.9204 15.6972 15.6976 k = 0.5000 0.2887 0.2041 ( 2512 PWs) bands (ev): -91.6575 -91.6575 -0.7316 -0.7316 0.8648 0.8648 7.4664 7.4664 7.4720 7.4720 11.7492 11.7492 11.7610 11.7610 12.9129 12.9129 15.6912 15.6912 k = 0.5000 0.2887 0.2041 ( 2512 PWs) bands (ev): -91.6575 -91.6575 -0.7316 -0.7316 0.8648 0.8648 7.4664 7.4664 7.4720 7.4720 11.7492 11.7492 11.7610 11.7610 12.9129 12.9129 15.6912 15.6912 k = 0.4968 0.2868 0.2146 ( 2512 PWs) bands (ev): -91.6575 -91.6575 -0.7305 -0.7304 0.8660 0.8661 7.4596 7.4596 7.4669 7.4669 11.7485 11.7490 11.7640 11.7641 12.9203 12.9204 15.6972 15.6976 k = 0.4936 0.2850 0.2251 ( 2512 PWs) bands (ev): -91.6575 -91.6575 -0.7271 -0.7269 0.8695 0.8697 7.4354 7.4355 7.4556 7.4556 11.7394 11.7404 11.7803 11.7804 12.9426 12.9427 15.7157 15.7163 k = 0.4904 0.2831 0.2355 ( 2513 PWs) bands (ev): -91.6575 -91.6575 -0.7213 -0.7210 0.8754 0.8757 7.3946 7.3946 7.4381 7.4381 11.7220 11.7233 11.8102 11.8102 12.9795 12.9796 15.7460 15.7469 k = 0.4872 0.2813 0.2460 ( 2509 PWs) bands (ev): -91.6575 -91.6575 -0.7132 -0.7128 0.8837 0.8840 7.3382 7.3383 7.4142 7.4143 11.6975 11.6991 11.8520 11.8520 13.0302 13.0303 15.7875 15.7886 k = 0.4840 0.2794 0.2565 ( 2510 PWs) bands (ev): -91.6575 -91.6575 -0.7028 -0.7022 0.8943 0.8948 7.2674 7.2675 7.3844 7.3844 11.6667 11.6685 11.9052 11.9052 13.0940 13.0941 15.8391 15.8405 k = 0.4808 0.2776 0.2669 ( 2512 PWs) bands (ev): -91.6575 -91.6575 -0.6900 -0.6894 0.9074 0.9079 7.1833 7.1835 7.3489 7.3490 11.6299 11.6320 11.9691 11.9692 13.1699 13.1700 15.8998 15.9014 k = 0.4776 0.2757 0.2774 ( 2512 PWs) bands (ev): -91.6575 -91.6575 -0.6749 -0.6742 0.9227 0.9233 7.0873 7.0875 7.3084 7.3085 11.5879 11.5902 12.0434 12.0434 13.2569 13.2569 15.9679 15.9696 k = 0.4744 0.2739 0.2879 ( 2512 PWs) bands (ev): -91.6575 -91.6575 -0.6576 -0.6568 0.9405 0.9412 6.9804 6.9806 7.2634 7.2634 11.5413 11.5437 12.1273 12.1273 13.3537 13.3537 16.0417 16.0435 k = 0.4712 0.2720 0.2983 ( 2515 PWs) bands (ev): -91.6575 -91.6575 -0.6380 -0.6370 0.9606 0.9614 6.8640 6.8643 7.2145 7.2145 11.4907 11.4931 12.2203 12.2203 13.4591 13.4593 16.1192 16.1211 k = 0.4679 0.2702 0.3088 ( 2517 PWs) bands (ev): -91.6575 -91.6575 -0.6161 -0.6150 0.9831 0.9839 6.7392 6.7395 7.1621 7.1621 11.4367 11.4392 12.3218 12.3218 13.5722 13.5724 16.1980 16.1999 k = 0.4647 0.2683 0.3193 ( 2517 PWs) bands (ev): -91.6575 -91.6575 -0.5919 -0.5907 1.0079 1.0088 6.6071 6.6075 7.1069 7.1069 11.3799 11.3825 12.4313 12.4313 13.6919 13.6921 16.2755 16.2772 k = 0.4615 0.2665 0.3297 ( 2518 PWs) bands (ev): -91.6575 -91.6575 -0.5655 -0.5643 1.0351 1.0361 6.4687 6.4692 7.0494 7.0494 11.3209 11.3235 12.5482 12.5482 13.8170 13.8174 16.3482 16.3499 k = 0.4583 0.2646 0.3402 ( 2517 PWs) bands (ev): -91.6575 -91.6575 -0.5369 -0.5355 1.0646 1.0657 6.3250 6.3256 6.9899 6.9899 11.2603 11.2628 12.6720 12.6721 13.9469 13.9472 16.4127 16.4142 k = 0.4551 0.2628 0.3507 ( 2520 PWs) bands (ev): -91.6575 -91.6575 -0.5061 -0.5046 1.0964 1.0976 6.1768 6.1775 6.9290 6.9290 11.1984 11.2009 12.8023 12.8023 14.0804 14.0808 16.4649 16.4661 k = 0.4519 0.2609 0.3611 ( 2516 PWs) bands (ev): -91.6575 -91.6575 -0.4732 -0.4716 1.1306 1.1318 6.0249 6.0256 6.8671 6.8671 11.1357 11.1382 12.9386 12.9386 14.2169 14.2173 16.5007 16.5017 k = 0.4487 0.2591 0.3716 ( 2515 PWs) bands (ev): -91.6575 -91.6575 -0.4381 -0.4364 1.1670 1.1684 5.8700 5.8707 6.8044 6.8045 11.0726 11.0750 13.0804 13.0805 14.3553 14.3558 16.5164 16.5172 k = 0.4455 0.2572 0.3821 ( 2514 PWs) bands (ev): -91.6575 -91.6575 -0.4010 -0.3992 1.2058 1.2072 5.7126 5.7134 6.7415 6.7415 11.0093 11.0117 13.2275 13.2275 14.4948 14.4953 16.5099 16.5105 k = 0.4423 0.2554 0.3925 ( 2514 PWs) bands (ev): -91.6575 -91.6575 -0.3618 -0.3599 1.2468 1.2483 5.5533 5.5543 6.6784 6.6784 10.9462 10.9486 13.3794 13.3795 14.6340 14.6346 16.4809 16.4814 k = 0.4391 0.2535 0.4030 ( 2520 PWs) bands (ev): -91.6575 -91.6575 -0.3206 -0.3186 1.2901 1.2916 5.3928 5.3938 6.6156 6.6156 10.8835 10.8858 13.5359 13.5359 14.7716 14.7721 16.4318 16.4322 k = 0.4359 0.2517 0.4135 ( 2520 PWs) bands (ev): -91.6575 -91.6575 -0.2775 -0.2753 1.3356 1.3372 5.2313 5.2324 6.5532 6.5532 10.8214 10.8237 13.6965 13.6965 14.9049 14.9054 16.3672 16.3677 k = 0.4327 0.2498 0.4240 ( 2522 PWs) bands (ev): -91.6575 -91.6575 -0.2325 -0.2302 1.3833 1.3850 5.0695 5.0707 6.4914 6.4914 10.7601 10.7624 13.8609 13.8610 15.0303 15.0308 16.2943 16.2948 k = 0.4295 0.2480 0.4344 ( 2523 PWs) bands (ev): -91.6575 -91.6575 -0.1857 -0.1833 1.4331 1.4349 4.9076 4.9089 6.4305 6.4305 10.6999 10.7020 14.0289 14.0290 15.1410 15.1414 16.2229 16.2235 k = 0.4263 0.2461 0.4449 ( 2521 PWs) bands (ev): -91.6575 -91.6575 -0.1372 -0.1348 1.4851 1.4870 4.7462 4.7475 6.3706 6.3706 10.6407 10.6428 14.2002 14.2002 15.2261 15.2264 16.1672 16.1678 k = 0.4231 0.2443 0.4554 ( 2529 PWs) bands (ev): -91.6575 -91.6575 -0.0872 -0.0846 1.5392 1.5411 4.5855 4.5870 6.3118 6.3119 10.5828 10.5848 14.3743 14.3744 15.2701 15.2702 16.1451 16.1457 k = 0.4199 0.2424 0.4658 ( 2529 PWs) bands (ev): -91.6575 -91.6575 -0.0356 -0.0329 1.5952 1.5972 4.4261 4.4277 6.2544 6.2544 10.5263 10.5282 14.5510 14.5510 15.2613 15.2614 16.1701 16.1706 k = 0.4167 0.2406 0.4763 ( 2535 PWs) bands (ev): -91.6575 -91.6575 0.0172 0.0200 1.6532 1.6552 4.2683 4.2700 6.1984 6.1984 10.4712 10.4731 14.7298 14.7299 15.2027 15.2029 16.2407 16.2411 k = 0.4135 0.2387 0.4868 ( 2531 PWs) bands (ev): -91.6575 -91.6575 0.0712 0.0741 1.7130 1.7150 4.1126 4.1144 6.1439 6.1439 10.4177 10.4196 14.9104 14.9104 15.1083 15.1088 16.3439 16.3442 k = 0.4103 0.2369 0.4972 ( 2527 PWs) bands (ev): -91.6575 -91.6575 0.1260 0.1291 1.7744 1.7765 3.9595 3.9615 6.0910 6.0910 10.3659 10.3677 14.9917 14.9923 15.0922 15.0923 16.4669 16.4673 k = 0.4071 0.2350 0.5077 ( 2525 PWs) bands (ev): -91.6575 -91.6575 0.1815 0.1847 1.8373 1.8393 3.8097 3.8118 6.0399 6.0399 10.3158 10.3175 14.8618 14.8625 15.2745 15.2746 16.6013 16.6018 k = 0.4038 0.2332 0.5182 ( 2525 PWs) bands (ev): -91.6575 -91.6575 0.2373 0.2406 1.9013 1.9034 3.6638 3.6660 5.9905 5.9905 10.2674 10.2690 14.7239 14.7247 15.4567 15.4568 16.7420 16.7425 k = 0.4006 0.2313 0.5286 ( 2529 PWs) bands (ev): -91.6575 -91.6575 0.2929 0.2964 1.9660 1.9681 3.5228 3.5252 5.9430 5.9431 10.2209 10.2225 14.5811 14.5820 15.6378 15.6378 16.8855 16.8861 k = 0.3974 0.2295 0.5391 ( 2531 PWs) bands (ev): -91.6575 -91.6575 0.3479 0.3515 2.0309 2.0328 3.3880 3.3906 5.8975 5.8975 10.1762 10.1777 14.4355 14.4364 15.8165 15.8166 17.0292 17.0300 k = 0.3942 0.2276 0.5496 ( 2535 PWs) bands (ev): -91.6575 -91.6575 0.4016 0.4052 2.0948 2.0967 3.2610 3.2639 5.8539 5.8539 10.1335 10.1350 14.2884 14.2894 15.9913 15.9914 17.1709 17.1719 k = 0.3910 0.2258 0.5600 ( 2537 PWs) bands (ev): -91.6575 -91.6575 0.4530 0.4568 2.1562 2.1580 3.1444 3.1476 5.8124 5.8124 10.0928 10.0942 14.1408 14.1418 16.1603 16.1604 17.3080 17.3092 k = 0.3878 0.2239 0.5705 ( 2529 PWs) bands (ev): -91.6575 -91.6575 0.5012 0.5052 2.2126 2.2141 3.0418 3.0454 5.7730 5.7730 10.0541 10.0554 13.9932 13.9943 16.3207 16.3208 17.4375 17.4389 k = 0.3846 0.2221 0.5810 ( 2527 PWs) bands (ev): -91.6575 -91.6575 0.5449 0.5489 2.2598 2.2610 2.9588 2.9628 5.7357 5.7357 10.0174 10.0187 13.8463 13.8474 16.4696 16.4697 17.5555 17.5571 k = 0.3814 0.2202 0.5914 ( 2529 PWs) bands (ev): -91.6575 -91.6575 0.5824 0.5865 2.2923 2.2930 2.9025 2.9071 5.7006 5.7006 9.9828 9.9840 13.7004 13.7015 16.6034 16.6036 17.6576 17.6593 k = 0.3782 0.2184 0.6019 ( 2522 PWs) bands (ev): -91.6575 -91.6575 0.6118 0.6159 2.3053 2.3057 2.8796 2.8845 5.6677 5.6677 9.9503 9.9515 13.5558 13.5570 16.7190 16.7191 17.7395 17.7414 k = 0.3750 0.2165 0.6124 ( 2522 PWs) bands (ev): -91.6575 -91.6575 0.6309 0.6350 2.3002 2.3004 2.8909 2.8961 5.6370 5.6370 9.9200 9.9211 13.4128 13.4140 16.8139 16.8140 17.7989 17.8008 k = 0.6250-0.0722 0.4082 ( 2522 PWs) bands (ev): -91.6575 -91.6575 0.6309 0.6350 2.3002 2.3004 2.8909 2.8961 5.6370 5.6370 9.9200 9.9211 13.4128 13.4140 16.8139 16.8140 17.7989 17.8008 k = 0.6196-0.0816 0.4082 ( 2522 PWs) bands (ev): -91.6575 -91.6575 0.6496 0.6536 2.2778 2.2778 2.9453 2.9506 5.5879 5.5879 9.8711 9.8720 13.1730 13.1743 16.9567 16.9568 17.8805 17.8823 k = 0.6141-0.0910 0.4082 ( 2530 PWs) bands (ev): -91.6575 -91.6575 0.6612 0.6651 2.2512 2.2512 3.0162 3.0214 5.5408 5.5408 9.8235 9.8243 12.9360 12.9373 17.0990 17.0992 17.9622 17.9639 k = 0.6087-0.1004 0.4082 ( 2526 PWs) bands (ev): -91.6575 -91.6575 0.6668 0.6705 2.2219 2.2220 3.1009 3.1060 5.4957 5.4957 9.7771 9.7778 12.7023 12.7036 17.2407 17.2408 18.0437 18.0454 k = 0.6033-0.1098 0.4082 ( 2526 PWs) bands (ev): -91.6575 -91.6575 0.6674 0.6709 2.1912 2.1912 3.1969 3.2019 5.4527 5.4527 9.7318 9.7324 12.4725 12.4738 17.3813 17.3814 18.1247 18.1262 k = 0.5978-0.1192 0.4082 ( 2526 PWs) bands (ev): -91.6575 -91.6575 0.6639 0.6672 2.1599 2.1599 3.3021 3.3070 5.4118 5.4118 9.6874 9.6879 12.2472 12.2485 17.5203 17.5205 18.2047 18.2061 k = 0.5924-0.1286 0.4082 ( 2526 PWs) bands (ev): -91.6575 -91.6575 0.6574 0.6605 2.1287 2.1288 3.4146 3.4193 5.3730 5.3730 9.6437 9.6441 12.0271 12.0284 17.6575 17.6577 18.2835 18.2849 k = 0.5870-0.1381 0.4082 ( 2526 PWs) bands (ev): -91.6575 -91.6575 0.6485 0.6514 2.0982 2.0983 3.5328 3.5372 5.3363 5.3363 9.6004 9.6008 11.8130 11.8142 17.7924 17.7925 18.3607 18.3620 k = 0.5815-0.1475 0.4082 ( 2518 PWs) bands (ev): -91.6575 -91.6575 0.6379 0.6406 2.0688 2.0688 3.6551 3.6594 5.3018 5.3018 9.5573 9.5575 11.6055 11.6068 17.9243 17.9244 18.4361 18.4373 k = 0.5761-0.1569 0.4082 ( 2522 PWs) bands (ev): -91.6575 -91.6575 0.6262 0.6287 2.0406 2.0406 3.7803 3.7844 5.2694 5.2694 9.5140 9.5141 11.4058 11.4070 18.0527 18.0528 18.5092 18.5104 k = 0.5707-0.1663 0.4082 ( 2518 PWs) bands (ev): -91.6575 -91.6575 0.6139 0.6162 2.0139 2.0139 3.9072 3.9111 5.2392 5.2392 9.4699 9.4700 11.2149 11.2160 18.1771 18.1772 18.5798 18.5809 k = 0.5652-0.1757 0.4082 ( 2518 PWs) bands (ev): -91.6575 -91.6575 0.6014 0.6035 1.9888 1.9888 4.0345 4.0382 5.2112 5.2112 9.4246 9.4248 11.0341 11.0351 18.2967 18.2968 18.6475 18.6486 k = 0.5598-0.1851 0.4082 ( 2518 PWs) bands (ev): -91.6575 -91.6575 0.5890 0.5909 1.9655 1.9655 4.1610 4.1644 5.1854 5.1854 9.3775 9.3778 10.8647 10.8656 18.4109 18.4110 18.7119 18.7129 k = 0.5543-0.1945 0.4082 ( 2506 PWs) bands (ev): -91.6575 -91.6575 0.5769 0.5786 1.9440 1.9441 4.2854 4.2886 5.1618 5.1618 9.3282 9.3286 10.7082 10.7089 18.5189 18.5190 18.7726 18.7735 k = 0.5489-0.2040 0.4082 ( 2510 PWs) bands (ev): -91.6575 -91.6575 0.5655 0.5670 1.9244 1.9245 4.4063 4.4093 5.1404 5.1404 9.2763 9.2769 10.5661 10.5667 18.6200 18.6201 18.8293 18.8301 k = 0.5435-0.2134 0.4082 ( 2510 PWs) bands (ev): -91.6575 -91.6575 0.5549 0.5562 1.9068 1.9069 4.5222 4.5250 5.1212 5.1212 9.2219 9.2226 10.4396 10.4401 18.7133 18.7133 18.8814 18.8822 k = 0.5380-0.2228 0.4082 ( 2514 PWs) bands (ev): -91.6575 -91.6575 0.5452 0.5463 1.8912 1.8912 4.6314 4.6339 5.1043 5.1043 9.1655 9.1663 10.3298 10.3302 18.7980 18.7981 18.9287 18.9294 k = 0.5326-0.2322 0.4082 ( 2502 PWs) bands (ev): -91.6575 -91.6575 0.5365 0.5375 1.8776 1.8776 4.7321 4.7344 5.0896 5.0897 9.1086 9.1094 10.2370 10.2373 18.8734 18.8734 18.9707 18.9713 k = 0.5272-0.2416 0.4082 ( 2502 PWs) bands (ev): -91.6575 -91.6575 0.5291 0.5299 1.8660 1.8661 4.8224 4.8243 5.0772 5.0772 9.0530 9.0539 10.1610 10.1611 18.9387 18.9387 19.0070 19.0076 k = 0.5217-0.2510 0.4082 ( 2502 PWs) bands (ev): -91.6575 -91.6575 0.5229 0.5236 1.8566 1.8566 4.9001 4.9017 5.0671 5.0671 9.0017 9.0025 10.1009 10.1010 18.9932 18.9932 19.0373 19.0378 k = 0.5163-0.2604 0.4082 ( 2498 PWs) bands (ev): -91.6575 -91.6575 0.5181 0.5186 1.8492 1.8492 4.9632 4.9645 5.0592 5.0592 8.9576 8.9582 10.0558 10.0559 19.0362 19.0363 19.0613 19.0616 k = 0.5109-0.2698 0.4082 ( 2498 PWs) bands (ev): -91.6575 -91.6575 0.5146 0.5150 1.8439 1.8439 5.0098 5.0107 5.0537 5.0538 8.9236 8.9241 10.0246 10.0246 19.0674 19.0674 19.0786 19.0788 k = 0.5054-0.2793 0.4082 ( 2498 PWs) bands (ev): -91.6575 -91.6575 0.5126 0.5127 1.8407 1.8407 5.0379 5.0384 5.0511 5.0512 8.9022 8.9025 10.0062 10.0062 19.0861 19.0861 19.0893 19.0893 k = 0.5000-0.2887 0.4082 ( 2498 PWs) bands (ev): -91.6575 -91.6575 0.5119 0.5119 1.8397 1.8397 5.0452 5.0452 5.0525 5.0525 8.8950 8.8950 10.0002 10.0002 19.0918 19.0918 19.0933 19.0933 Writing output data file BeAlB.save init_run : 0.76s CPU 0.48s WALL ( 1 calls) electrons : 140.63s CPU 75.90s WALL ( 1 calls) Called by init_run: wfcinit : 0.01s CPU 0.02s WALL ( 1 calls) potinit : 0.11s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 140.60s CPU 75.87s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.14s CPU 0.09s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.19s WALL ( 421 calls) cegterg : 118.73s CPU 62.08s WALL ( 423 calls) Called by sum_band: Called by *egterg: h_psi : 87.89s CPU 46.43s WALL ( 6083 calls) s_psi : 1.84s CPU 0.98s WALL ( 6083 calls) g_psi : 0.13s CPU 0.06s WALL ( 5239 calls) cdiaghg : 36.39s CPU 18.73s WALL ( 5660 calls) cegterg:over : 2.39s CPU 1.28s WALL ( 5239 calls) cegterg:upda : 2.14s CPU 1.06s WALL ( 5239 calls) cegterg:last : 1.27s CPU 0.63s WALL ( 1287 calls) cdiaghg:chol : 1.85s CPU 1.02s WALL ( 5660 calls) cdiaghg:inve : 0.37s CPU 0.21s WALL ( 5660 calls) cdiaghg:para : 2.40s CPU 1.26s WALL ( 11320 calls) Called by h_psi: h_psi:vloc : 83.39s CPU 44.04s WALL ( 6083 calls) h_psi:vnl : 4.42s CPU 2.34s WALL ( 6083 calls) add_vuspsi : 2.38s CPU 1.25s WALL ( 6083 calls) General routines calbec : 1.99s CPU 1.07s WALL ( 6083 calls) fft : 0.02s CPU 0.01s WALL ( 19 calls) ffts : 0.02s CPU 0.01s WALL ( 4 calls) fftw : 78.32s CPU 41.35s WALL ( 295600 calls) interpolate : 0.02s CPU 0.01s WALL ( 4 calls) davcio : 0.55s CPU 0.46s WALL ( 842 calls) Parallel routines fft_scatter : 26.34s CPU 13.80s WALL ( 295623 calls) PWSCF : 2m28.82s CPU 1m39.17s WALL This run was terminated on: 5:44:46 11Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=