Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:20: 4 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./AgF.save/ file F.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 k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 26 16 5 532 258 43 Max 28 17 6 534 274 48 Sum 955 595 187 19195 9577 1639 bravais-lattice index = 14 lattice parameter (alat) = 6.5743 a.u. unit-cell volume = 200.9240 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.574291 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 F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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 Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 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 F 7.00 18.99840 F( 1.00) Ag 11.00 107.86820 Ag( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 425 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023529 k( 2) = ( 0.0078125 -0.0045105 0.0063789), wk = 0.0023529 k( 3) = ( 0.0156250 -0.0090211 0.0127578), wk = 0.0023529 k( 4) = ( 0.0234375 -0.0135316 0.0191366), wk = 0.0023529 k( 5) = ( 0.0312500 -0.0180422 0.0255155), wk = 0.0023529 k( 6) = ( 0.0390625 -0.0225527 0.0318944), wk = 0.0023529 k( 7) = ( 0.0468750 -0.0270633 0.0382733), wk = 0.0023529 k( 8) = ( 0.0546875 -0.0315738 0.0446522), wk = 0.0023529 k( 9) = ( 0.0625000 -0.0360844 0.0510310), wk = 0.0023529 k( 10) = ( 0.0703125 -0.0405949 0.0574099), wk = 0.0023529 k( 11) = ( 0.0781250 -0.0451055 0.0637888), wk = 0.0023529 k( 12) = ( 0.0859375 -0.0496160 0.0701677), wk = 0.0023529 k( 13) = ( 0.0937500 -0.0541266 0.0765466), wk = 0.0023529 k( 14) = ( 0.1015625 -0.0586371 0.0829254), wk = 0.0023529 k( 15) = ( 0.1093750 -0.0631477 0.0893043), wk = 0.0023529 k( 16) = ( 0.1171875 -0.0676582 0.0956832), wk = 0.0023529 k( 17) = ( 0.1250000 -0.0721688 0.1020621), wk = 0.0023529 k( 18) = ( 0.1328125 -0.0766793 0.1084410), wk = 0.0023529 k( 19) = ( 0.1406250 -0.0811899 0.1148198), wk = 0.0023529 k( 20) = ( 0.1484375 -0.0857004 0.1211987), wk = 0.0023529 k( 21) = ( 0.1562500 -0.0902110 0.1275776), wk = 0.0023529 k( 22) = ( 0.1640625 -0.0947215 0.1339565), wk = 0.0023529 k( 23) = ( 0.1718750 -0.0992321 0.1403353), wk = 0.0023529 k( 24) = ( 0.1796875 -0.1037426 0.1467142), wk = 0.0023529 k( 25) = ( 0.1875000 -0.1082532 0.1530931), wk = 0.0023529 k( 26) = ( 0.1953125 -0.1127637 0.1594720), wk = 0.0023529 k( 27) = ( 0.2031250 -0.1172743 0.1658509), wk = 0.0023529 k( 28) = ( 0.2109375 -0.1217848 0.1722297), wk = 0.0023529 k( 29) = ( 0.2187500 -0.1262954 0.1786086), wk = 0.0023529 k( 30) = ( 0.2265625 -0.1308059 0.1849875), wk = 0.0023529 k( 31) = ( 0.2343750 -0.1353165 0.1913664), wk = 0.0023529 k( 32) = ( 0.2421875 -0.1398270 0.1977453), wk = 0.0023529 k( 33) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0023529 k( 34) = ( 0.2578125 -0.1488481 0.2105030), wk = 0.0023529 k( 35) = ( 0.2656250 -0.1533587 0.2168819), wk = 0.0023529 k( 36) = ( 0.2734375 -0.1578692 0.2232608), wk = 0.0023529 k( 37) = ( 0.2812500 -0.1623798 0.2296397), wk = 0.0023529 k( 38) = ( 0.2890625 -0.1668903 0.2360185), wk = 0.0023529 k( 39) = ( 0.2968750 -0.1714009 0.2423974), wk = 0.0023529 k( 40) = ( 0.3046875 -0.1759114 0.2487763), wk = 0.0023529 k( 41) = ( 0.3125000 -0.1804220 0.2551552), wk = 0.0023529 k( 42) = ( 0.3203125 -0.1849325 0.2615341), wk = 0.0023529 k( 43) = ( 0.3281250 -0.1894431 0.2679129), wk = 0.0023529 k( 44) = ( 0.3359375 -0.1939536 0.2742918), wk = 0.0023529 k( 45) = ( 0.3437500 -0.1984642 0.2806707), wk = 0.0023529 k( 46) = ( 0.3515625 -0.2029747 0.2870496), wk = 0.0023529 k( 47) = ( 0.3593750 -0.2074853 0.2934285), wk = 0.0023529 k( 48) = ( 0.3671875 -0.2119958 0.2998073), wk = 0.0023529 k( 49) = ( 0.3750000 -0.2165064 0.3061862), wk = 0.0023529 k( 50) = ( 0.3828125 -0.2210169 0.3125651), wk = 0.0023529 k( 51) = ( 0.3906250 -0.2255274 0.3189440), wk = 0.0023529 k( 52) = ( 0.3984375 -0.2300380 0.3253229), wk = 0.0023529 k( 53) = ( 0.4062500 -0.2345485 0.3317017), wk = 0.0023529 k( 54) = ( 0.4140625 -0.2390591 0.3380806), wk = 0.0023529 k( 55) = ( 0.4218750 -0.2435696 0.3444595), wk = 0.0023529 k( 56) = ( 0.4296875 -0.2480802 0.3508384), wk = 0.0023529 k( 57) = ( 0.4375000 -0.2525907 0.3572173), wk = 0.0023529 k( 58) = ( 0.4453125 -0.2571013 0.3635961), wk = 0.0023529 k( 59) = ( 0.4531250 -0.2616118 0.3699750), wk = 0.0023529 k( 60) = ( 0.4609375 -0.2661224 0.3763539), wk = 0.0023529 k( 61) = ( 0.4687500 -0.2706329 0.3827328), wk = 0.0023529 k( 62) = ( 0.4765625 -0.2751435 0.3891117), wk = 0.0023529 k( 63) = ( 0.4843750 -0.2796540 0.3954905), wk = 0.0023529 k( 64) = ( 0.4921875 -0.2841646 0.4018694), wk = 0.0023529 k( 65) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0023529 k( 66) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0023529 k( 67) = ( 0.5000000 -0.2796540 0.4146272), wk = 0.0023529 k( 68) = ( 0.5000000 -0.2706329 0.4210060), wk = 0.0023529 k( 69) = ( 0.5000000 -0.2616118 0.4273849), wk = 0.0023529 k( 70) = ( 0.5000000 -0.2525907 0.4337638), wk = 0.0023529 k( 71) = ( 0.5000000 -0.2435696 0.4401427), wk = 0.0023529 k( 72) = ( 0.5000000 -0.2345485 0.4465216), wk = 0.0023529 k( 73) = ( 0.5000000 -0.2255274 0.4529004), wk = 0.0023529 k( 74) = ( 0.5000000 -0.2165064 0.4592793), wk = 0.0023529 k( 75) = ( 0.5000000 -0.2074853 0.4656582), wk = 0.0023529 k( 76) = ( 0.5000000 -0.1984642 0.4720371), wk = 0.0023529 k( 77) = ( 0.5000000 -0.1894431 0.4784160), wk = 0.0023529 k( 78) = ( 0.5000000 -0.1804220 0.4847948), wk = 0.0023529 k( 79) = ( 0.5000000 -0.1714009 0.4911737), wk = 0.0023529 k( 80) = ( 0.5000000 -0.1623798 0.4975526), wk = 0.0023529 k( 81) = ( 0.5000000 -0.1533587 0.5039315), wk = 0.0023529 k( 82) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0023529 k( 83) = ( 0.5000000 -0.1353165 0.5166892), wk = 0.0023529 k( 84) = ( 0.5000000 -0.1262954 0.5230681), wk = 0.0023529 k( 85) = ( 0.5000000 -0.1172743 0.5294470), wk = 0.0023529 k( 86) = ( 0.5000000 -0.1082532 0.5358259), wk = 0.0023529 k( 87) = ( 0.5000000 -0.0992321 0.5422048), wk = 0.0023529 k( 88) = ( 0.5000000 -0.0902110 0.5485836), wk = 0.0023529 k( 89) = ( 0.5000000 -0.0811899 0.5549625), wk = 0.0023529 k( 90) = ( 0.5000000 -0.0721688 0.5613414), wk = 0.0023529 k( 91) = ( 0.5000000 -0.0631477 0.5677203), wk = 0.0023529 k( 92) = ( 0.5000000 -0.0541266 0.5740992), wk = 0.0023529 k( 93) = ( 0.5000000 -0.0451055 0.5804780), wk = 0.0023529 k( 94) = ( 0.5000000 -0.0360844 0.5868569), wk = 0.0023529 k( 95) = ( 0.5000000 -0.0270633 0.5932358), wk = 0.0023529 k( 96) = ( 0.5000000 -0.0180422 0.5996147), wk = 0.0023529 k( 97) = ( 0.5000000 -0.0090211 0.6059936), wk = 0.0023529 k( 98) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0023529 k( 99) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0023529 k( 100) = ( 0.4945652 0.0094133 0.6123724), wk = 0.0023529 k( 101) = ( 0.4891304 0.0188266 0.6123724), wk = 0.0023529 k( 102) = ( 0.4836956 0.0282400 0.6123724), wk = 0.0023529 k( 103) = ( 0.4782609 0.0376533 0.6123724), wk = 0.0023529 k( 104) = ( 0.4728261 0.0470666 0.6123724), wk = 0.0023529 k( 105) = ( 0.4673913 0.0564799 0.6123724), wk = 0.0023529 k( 106) = ( 0.4619565 0.0658932 0.6123724), wk = 0.0023529 k( 107) = ( 0.4565217 0.0753066 0.6123724), wk = 0.0023529 k( 108) = ( 0.4510870 0.0847199 0.6123724), wk = 0.0023529 k( 109) = ( 0.4456522 0.0941332 0.6123724), wk = 0.0023529 k( 110) = ( 0.4402174 0.1035465 0.6123724), wk = 0.0023529 k( 111) = ( 0.4347826 0.1129598 0.6123724), wk = 0.0023529 k( 112) = ( 0.4293478 0.1223731 0.6123724), wk = 0.0023529 k( 113) = ( 0.4239130 0.1317865 0.6123724), wk = 0.0023529 k( 114) = ( 0.4184783 0.1411998 0.6123724), wk = 0.0023529 k( 115) = ( 0.4130435 0.1506131 0.6123724), wk = 0.0023529 k( 116) = ( 0.4076087 0.1600264 0.6123724), wk = 0.0023529 k( 117) = ( 0.4021739 0.1694398 0.6123724), wk = 0.0023529 k( 118) = ( 0.3967391 0.1788531 0.6123724), wk = 0.0023529 k( 119) = ( 0.3913044 0.1882664 0.6123724), wk = 0.0023529 k( 120) = ( 0.3858696 0.1976797 0.6123724), wk = 0.0023529 k( 121) = ( 0.3804348 0.2070930 0.6123724), wk = 0.0023529 k( 122) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0023529 k( 123) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0023529 k( 124) = ( 0.3694853 0.2133224 0.6033670), wk = 0.0023529 k( 125) = ( 0.3639706 0.2101385 0.5943615), wk = 0.0023529 k( 126) = ( 0.3584559 0.2069546 0.5853560), wk = 0.0023529 k( 127) = ( 0.3529412 0.2037707 0.5763505), wk = 0.0023529 k( 128) = ( 0.3474265 0.2005868 0.5673450), wk = 0.0023529 k( 129) = ( 0.3419118 0.1974028 0.5583396), wk = 0.0023529 k( 130) = ( 0.3363971 0.1942189 0.5493341), wk = 0.0023529 k( 131) = ( 0.3308823 0.1910350 0.5403286), wk = 0.0023529 k( 132) = ( 0.3253677 0.1878511 0.5313231), wk = 0.0023529 k( 133) = ( 0.3198529 0.1846672 0.5223177), wk = 0.0023529 k( 134) = ( 0.3143382 0.1814833 0.5133122), wk = 0.0023529 k( 135) = ( 0.3088235 0.1782993 0.5043067), wk = 0.0023529 k( 136) = ( 0.3033088 0.1751154 0.4953012), wk = 0.0023529 k( 137) = ( 0.2977941 0.1719315 0.4862958), wk = 0.0023529 k( 138) = ( 0.2922794 0.1687476 0.4772903), wk = 0.0023529 k( 139) = ( 0.2867647 0.1655637 0.4682848), wk = 0.0023529 k( 140) = ( 0.2812500 0.1623798 0.4592793), wk = 0.0023529 k( 141) = ( 0.2757353 0.1591958 0.4502739), wk = 0.0023529 k( 142) = ( 0.2702206 0.1560119 0.4412684), wk = 0.0023529 k( 143) = ( 0.2647059 0.1528280 0.4322629), wk = 0.0023529 k( 144) = ( 0.2591912 0.1496441 0.4232574), wk = 0.0023529 k( 145) = ( 0.2536765 0.1464602 0.4142519), wk = 0.0023529 k( 146) = ( 0.2481618 0.1432763 0.4052465), wk = 0.0023529 k( 147) = ( 0.2426471 0.1400923 0.3962410), wk = 0.0023529 k( 148) = ( 0.2371323 0.1369084 0.3872355), wk = 0.0023529 k( 149) = ( 0.2316177 0.1337245 0.3782300), wk = 0.0023529 k( 150) = ( 0.2261029 0.1305406 0.3692246), wk = 0.0023529 k( 151) = ( 0.2205882 0.1273567 0.3602191), wk = 0.0023529 k( 152) = ( 0.2150735 0.1241728 0.3512136), wk = 0.0023529 k( 153) = ( 0.2095588 0.1209888 0.3422081), wk = 0.0023529 k( 154) = ( 0.2040441 0.1178049 0.3332027), wk = 0.0023529 k( 155) = ( 0.1985294 0.1146210 0.3241972), wk = 0.0023529 k( 156) = ( 0.1930147 0.1114371 0.3151917), wk = 0.0023529 k( 157) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0023529 k( 158) = ( 0.1819853 0.1050693 0.2971807), wk = 0.0023529 k( 159) = ( 0.1764706 0.1018853 0.2881753), wk = 0.0023529 k( 160) = ( 0.1709559 0.0987014 0.2791698), wk = 0.0023529 k( 161) = ( 0.1654412 0.0955175 0.2701643), wk = 0.0023529 k( 162) = ( 0.1599265 0.0923336 0.2611588), wk = 0.0023529 k( 163) = ( 0.1544118 0.0891497 0.2521534), wk = 0.0023529 k( 164) = ( 0.1488971 0.0859658 0.2431479), wk = 0.0023529 k( 165) = ( 0.1433823 0.0827818 0.2341424), wk = 0.0023529 k( 166) = ( 0.1378677 0.0795979 0.2251369), wk = 0.0023529 k( 167) = ( 0.1323529 0.0764140 0.2161314), wk = 0.0023529 k( 168) = ( 0.1268382 0.0732301 0.2071260), wk = 0.0023529 k( 169) = ( 0.1213235 0.0700462 0.1981205), wk = 0.0023529 k( 170) = ( 0.1158088 0.0668623 0.1891150), wk = 0.0023529 k( 171) = ( 0.1102941 0.0636783 0.1801095), wk = 0.0023529 k( 172) = ( 0.1047794 0.0604944 0.1711041), wk = 0.0023529 k( 173) = ( 0.0992647 0.0573105 0.1620986), wk = 0.0023529 k( 174) = ( 0.0937500 0.0541266 0.1530931), wk = 0.0023529 k( 175) = ( 0.0882353 0.0509427 0.1440876), wk = 0.0023529 k( 176) = ( 0.0827206 0.0477588 0.1350822), wk = 0.0023529 k( 177) = ( 0.0772059 0.0445748 0.1260767), wk = 0.0023529 k( 178) = ( 0.0716912 0.0413909 0.1170712), wk = 0.0023529 k( 179) = ( 0.0661765 0.0382070 0.1080657), wk = 0.0023529 k( 180) = ( 0.0606618 0.0350231 0.0990603), wk = 0.0023529 k( 181) = ( 0.0551471 0.0318392 0.0900548), wk = 0.0023529 k( 182) = ( 0.0496323 0.0286553 0.0810493), wk = 0.0023529 k( 183) = ( 0.0441177 0.0254713 0.0720438), wk = 0.0023529 k( 184) = ( 0.0386029 0.0222874 0.0630383), wk = 0.0023529 k( 185) = ( 0.0330882 0.0191035 0.0540329), wk = 0.0023529 k( 186) = ( 0.0275735 0.0159196 0.0450274), wk = 0.0023529 k( 187) = ( 0.0220588 0.0127357 0.0360219), wk = 0.0023529 k( 188) = ( 0.0165441 0.0095518 0.0270164), wk = 0.0023529 k( 189) = ( 0.0110294 0.0063678 0.0180110), wk = 0.0023529 k( 190) = ( 0.0055147 0.0031839 0.0090055), wk = 0.0023529 k( 191) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023529 k( 192) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023529 k( 193) = ( 0.0089286 0.0051549 0.0036451), wk = 0.0023529 k( 194) = ( 0.0178571 0.0103098 0.0072901), wk = 0.0023529 k( 195) = ( 0.0267857 0.0154647 0.0109352), wk = 0.0023529 k( 196) = ( 0.0357143 0.0206197 0.0145803), wk = 0.0023529 k( 197) = ( 0.0446429 0.0257746 0.0182254), wk = 0.0023529 k( 198) = ( 0.0535714 0.0309295 0.0218704), wk = 0.0023529 k( 199) = ( 0.0625000 0.0360844 0.0255155), wk = 0.0023529 k( 200) = ( 0.0714286 0.0412393 0.0291606), wk = 0.0023529 k( 201) = ( 0.0803571 0.0463942 0.0328057), wk = 0.0023529 k( 202) = ( 0.0892857 0.0515491 0.0364507), wk = 0.0023529 k( 203) = ( 0.0982143 0.0567040 0.0400958), wk = 0.0023529 k( 204) = ( 0.1071429 0.0618590 0.0437409), wk = 0.0023529 k( 205) = ( 0.1160714 0.0670139 0.0473860), wk = 0.0023529 k( 206) = ( 0.1250000 0.0721688 0.0510310), wk = 0.0023529 k( 207) = ( 0.1339286 0.0773237 0.0546761), wk = 0.0023529 k( 208) = ( 0.1428571 0.0824786 0.0583212), wk = 0.0023529 k( 209) = ( 0.1517857 0.0876335 0.0619663), wk = 0.0023529 k( 210) = ( 0.1607143 0.0927884 0.0656113), wk = 0.0023529 k( 211) = ( 0.1696429 0.0979434 0.0692564), wk = 0.0023529 k( 212) = ( 0.1785714 0.1030983 0.0729015), wk = 0.0023529 k( 213) = ( 0.1875000 0.1082532 0.0765466), wk = 0.0023529 k( 214) = ( 0.1964286 0.1134081 0.0801916), wk = 0.0023529 k( 215) = ( 0.2053571 0.1185630 0.0838367), wk = 0.0023529 k( 216) = ( 0.2142857 0.1237179 0.0874818), wk = 0.0023529 k( 217) = ( 0.2232143 0.1288728 0.0911269), wk = 0.0023529 k( 218) = ( 0.2321429 0.1340277 0.0947719), wk = 0.0023529 k( 219) = ( 0.2410714 0.1391827 0.0984170), wk = 0.0023529 k( 220) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0023529 k( 221) = ( 0.2589286 0.1494925 0.1057071), wk = 0.0023529 k( 222) = ( 0.2678571 0.1546474 0.1093522), wk = 0.0023529 k( 223) = ( 0.2767857 0.1598023 0.1129973), wk = 0.0023529 k( 224) = ( 0.2857143 0.1649572 0.1166424), wk = 0.0023529 k( 225) = ( 0.2946429 0.1701121 0.1202874), wk = 0.0023529 k( 226) = ( 0.3035714 0.1752670 0.1239325), wk = 0.0023529 k( 227) = ( 0.3125000 0.1804220 0.1275776), wk = 0.0023529 k( 228) = ( 0.3214286 0.1855769 0.1312227), wk = 0.0023529 k( 229) = ( 0.3303571 0.1907318 0.1348677), wk = 0.0023529 k( 230) = ( 0.3392857 0.1958867 0.1385128), wk = 0.0023529 k( 231) = ( 0.3482143 0.2010416 0.1421579), wk = 0.0023529 k( 232) = ( 0.3571429 0.2061965 0.1458030), wk = 0.0023529 k( 233) = ( 0.3660714 0.2113514 0.1494480), wk = 0.0023529 k( 234) = ( 0.3750000 0.2165064 0.1530931), wk = 0.0023529 k( 235) = ( 0.3839286 0.2216613 0.1567382), wk = 0.0023529 k( 236) = ( 0.3928571 0.2268162 0.1603833), wk = 0.0023529 k( 237) = ( 0.4017857 0.2319711 0.1640283), wk = 0.0023529 k( 238) = ( 0.4107143 0.2371260 0.1676734), wk = 0.0023529 k( 239) = ( 0.4196429 0.2422809 0.1713185), wk = 0.0023529 k( 240) = ( 0.4285714 0.2474358 0.1749636), wk = 0.0023529 k( 241) = ( 0.4375000 0.2525907 0.1786086), wk = 0.0023529 k( 242) = ( 0.4464286 0.2577457 0.1822537), wk = 0.0023529 k( 243) = ( 0.4553571 0.2629006 0.1858988), wk = 0.0023529 k( 244) = ( 0.4642857 0.2680555 0.1895438), wk = 0.0023529 k( 245) = ( 0.4732143 0.2732104 0.1931889), wk = 0.0023529 k( 246) = ( 0.4821429 0.2783653 0.1968340), wk = 0.0023529 k( 247) = ( 0.4910714 0.2835202 0.2004791), wk = 0.0023529 k( 248) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0023529 k( 249) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0023529 k( 250) = ( 0.5031250 0.2796540 0.2092272), wk = 0.0023529 k( 251) = ( 0.5062500 0.2706329 0.2143304), wk = 0.0023529 k( 252) = ( 0.5093750 0.2616118 0.2194335), wk = 0.0023529 k( 253) = ( 0.5125000 0.2525907 0.2245366), wk = 0.0023529 k( 254) = ( 0.5156250 0.2435696 0.2296397), wk = 0.0023529 k( 255) = ( 0.5187500 0.2345485 0.2347428), wk = 0.0023529 k( 256) = ( 0.5218750 0.2255274 0.2398459), wk = 0.0023529 k( 257) = ( 0.5250000 0.2165064 0.2449490), wk = 0.0023529 k( 258) = ( 0.5281250 0.2074853 0.2500521), wk = 0.0023529 k( 259) = ( 0.5312500 0.1984642 0.2551552), wk = 0.0023529 k( 260) = ( 0.5343750 0.1894431 0.2602583), wk = 0.0023529 k( 261) = ( 0.5375000 0.1804220 0.2653614), wk = 0.0023529 k( 262) = ( 0.5406250 0.1714009 0.2704645), wk = 0.0023529 k( 263) = ( 0.5437500 0.1623798 0.2755676), wk = 0.0023529 k( 264) = ( 0.5468750 0.1533587 0.2806707), wk = 0.0023529 k( 265) = ( 0.5500000 0.1443376 0.2857738), wk = 0.0023529 k( 266) = ( 0.5531250 0.1353165 0.2908769), wk = 0.0023529 k( 267) = ( 0.5562500 0.1262954 0.2959800), wk = 0.0023529 k( 268) = ( 0.5593750 0.1172743 0.3010831), wk = 0.0023529 k( 269) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0023529 k( 270) = ( 0.5656250 0.0992321 0.3112893), wk = 0.0023529 k( 271) = ( 0.5687500 0.0902110 0.3163924), wk = 0.0023529 k( 272) = ( 0.5718750 0.0811899 0.3214955), wk = 0.0023529 k( 273) = ( 0.5750000 0.0721688 0.3265986), wk = 0.0023529 k( 274) = ( 0.5781250 0.0631477 0.3317017), wk = 0.0023529 k( 275) = ( 0.5812500 0.0541266 0.3368048), wk = 0.0023529 k( 276) = ( 0.5843750 0.0451055 0.3419079), wk = 0.0023529 k( 277) = ( 0.5875000 0.0360844 0.3470110), wk = 0.0023529 k( 278) = ( 0.5906250 0.0270633 0.3521142), wk = 0.0023529 k( 279) = ( 0.5937500 0.0180422 0.3572173), wk = 0.0023529 k( 280) = ( 0.5968750 0.0090211 0.3623204), wk = 0.0023529 k( 281) = ( 0.6000000 -0.0000000 0.3674235), wk = 0.0023529 k( 282) = ( 0.6031250 -0.0090211 0.3725266), wk = 0.0023529 k( 283) = ( 0.6062500 -0.0180422 0.3776297), wk = 0.0023529 k( 284) = ( 0.6093750 -0.0270633 0.3827328), wk = 0.0023529 k( 285) = ( 0.6125000 -0.0360844 0.3878359), wk = 0.0023529 k( 286) = ( 0.6156250 -0.0451055 0.3929390), wk = 0.0023529 k( 287) = ( 0.6187500 -0.0541266 0.3980421), wk = 0.0023529 k( 288) = ( 0.6218750 -0.0631477 0.4031452), wk = 0.0023529 k( 289) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0023529 k( 290) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0023529 k( 291) = ( 0.6195652 -0.0690310 0.4171232), wk = 0.0023529 k( 292) = ( 0.6141304 -0.0658932 0.4259982), wk = 0.0023529 k( 293) = ( 0.6086957 -0.0627555 0.4348732), wk = 0.0023529 k( 294) = ( 0.6032609 -0.0596177 0.4437481), wk = 0.0023529 k( 295) = ( 0.5978261 -0.0564799 0.4526231), wk = 0.0023529 k( 296) = ( 0.5923913 -0.0533421 0.4614981), wk = 0.0023529 k( 297) = ( 0.5869565 -0.0502044 0.4703730), wk = 0.0023529 k( 298) = ( 0.5815217 -0.0470666 0.4792480), wk = 0.0023529 k( 299) = ( 0.5760870 -0.0439288 0.4881230), wk = 0.0023529 k( 300) = ( 0.5706522 -0.0407910 0.4969979), wk = 0.0023529 k( 301) = ( 0.5652174 -0.0376533 0.5058729), wk = 0.0023529 k( 302) = ( 0.5597826 -0.0345155 0.5147478), wk = 0.0023529 k( 303) = ( 0.5543478 -0.0313777 0.5236228), wk = 0.0023529 k( 304) = ( 0.5489130 -0.0282400 0.5324978), wk = 0.0023529 k( 305) = ( 0.5434783 -0.0251022 0.5413727), wk = 0.0023529 k( 306) = ( 0.5380435 -0.0219644 0.5502477), wk = 0.0023529 k( 307) = ( 0.5326087 -0.0188266 0.5591227), wk = 0.0023529 k( 308) = ( 0.5271739 -0.0156889 0.5679976), wk = 0.0023529 k( 309) = ( 0.5217391 -0.0125511 0.5768726), wk = 0.0023529 k( 310) = ( 0.5163043 -0.0094133 0.5857475), wk = 0.0023529 k( 311) = ( 0.5108696 -0.0062755 0.5946225), wk = 0.0023529 k( 312) = ( 0.5054348 -0.0031378 0.6034975), wk = 0.0023529 k( 313) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0023529 k( 314) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0023529 k( 315) = ( 0.5000000 0.0062755 0.6034975), wk = 0.0023529 k( 316) = ( 0.5000000 0.0125511 0.5946225), wk = 0.0023529 k( 317) = ( 0.5000000 0.0188266 0.5857475), wk = 0.0023529 k( 318) = ( 0.5000000 0.0251022 0.5768726), wk = 0.0023529 k( 319) = ( 0.5000000 0.0313777 0.5679976), wk = 0.0023529 k( 320) = ( 0.5000000 0.0376533 0.5591227), wk = 0.0023529 k( 321) = ( 0.5000000 0.0439288 0.5502477), wk = 0.0023529 k( 322) = ( 0.5000000 0.0502044 0.5413727), wk = 0.0023529 k( 323) = ( 0.5000000 0.0564799 0.5324978), wk = 0.0023529 k( 324) = ( 0.5000000 0.0627555 0.5236228), wk = 0.0023529 k( 325) = ( 0.5000000 0.0690310 0.5147478), wk = 0.0023529 k( 326) = ( 0.5000000 0.0753066 0.5058729), wk = 0.0023529 k( 327) = ( 0.5000000 0.0815821 0.4969979), wk = 0.0023529 k( 328) = ( 0.5000000 0.0878577 0.4881230), wk = 0.0023529 k( 329) = ( 0.5000000 0.0941332 0.4792480), wk = 0.0023529 k( 330) = ( 0.5000000 0.1004087 0.4703730), wk = 0.0023529 k( 331) = ( 0.5000000 0.1066843 0.4614981), wk = 0.0023529 k( 332) = ( 0.5000000 0.1129598 0.4526231), wk = 0.0023529 k( 333) = ( 0.5000000 0.1192354 0.4437481), wk = 0.0023529 k( 334) = ( 0.5000000 0.1255109 0.4348732), wk = 0.0023529 k( 335) = ( 0.5000000 0.1317865 0.4259982), wk = 0.0023529 k( 336) = ( 0.5000000 0.1380620 0.4171232), wk = 0.0023529 k( 337) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0023529 k( 338) = ( 0.5000000 0.1506131 0.3993733), wk = 0.0023529 k( 339) = ( 0.5000000 0.1568887 0.3904984), wk = 0.0023529 k( 340) = ( 0.5000000 0.1631642 0.3816234), wk = 0.0023529 k( 341) = ( 0.5000000 0.1694398 0.3727484), wk = 0.0023529 k( 342) = ( 0.5000000 0.1757153 0.3638735), wk = 0.0023529 k( 343) = ( 0.5000000 0.1819909 0.3549985), wk = 0.0023529 k( 344) = ( 0.5000000 0.1882664 0.3461235), wk = 0.0023529 k( 345) = ( 0.5000000 0.1945419 0.3372486), wk = 0.0023529 k( 346) = ( 0.5000000 0.2008175 0.3283736), wk = 0.0023529 k( 347) = ( 0.5000000 0.2070930 0.3194987), wk = 0.0023529 k( 348) = ( 0.5000000 0.2133686 0.3106237), wk = 0.0023529 k( 349) = ( 0.5000000 0.2196441 0.3017487), wk = 0.0023529 k( 350) = ( 0.5000000 0.2259197 0.2928738), wk = 0.0023529 k( 351) = ( 0.5000000 0.2321952 0.2839988), wk = 0.0023529 k( 352) = ( 0.5000000 0.2384708 0.2751238), wk = 0.0023529 k( 353) = ( 0.5000000 0.2447463 0.2662489), wk = 0.0023529 k( 354) = ( 0.5000000 0.2510219 0.2573739), wk = 0.0023529 k( 355) = ( 0.5000000 0.2572974 0.2484990), wk = 0.0023529 k( 356) = ( 0.5000000 0.2635729 0.2396240), wk = 0.0023529 k( 357) = ( 0.5000000 0.2698485 0.2307490), wk = 0.0023529 k( 358) = ( 0.5000000 0.2761240 0.2218741), wk = 0.0023529 k( 359) = ( 0.5000000 0.2823996 0.2129991), wk = 0.0023529 k( 360) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0023529 k( 361) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0023529 k( 362) = ( 0.4968750 0.2868709 0.2143304), wk = 0.0023529 k( 363) = ( 0.4937500 0.2850667 0.2245366), wk = 0.0023529 k( 364) = ( 0.4906250 0.2832625 0.2347428), wk = 0.0023529 k( 365) = ( 0.4875000 0.2814583 0.2449490), wk = 0.0023529 k( 366) = ( 0.4843750 0.2796540 0.2551552), wk = 0.0023529 k( 367) = ( 0.4812500 0.2778498 0.2653614), wk = 0.0023529 k( 368) = ( 0.4781250 0.2760456 0.2755676), wk = 0.0023529 k( 369) = ( 0.4750000 0.2742414 0.2857738), wk = 0.0023529 k( 370) = ( 0.4718750 0.2724372 0.2959800), wk = 0.0023529 k( 371) = ( 0.4687500 0.2706329 0.3061862), wk = 0.0023529 k( 372) = ( 0.4656250 0.2688287 0.3163924), wk = 0.0023529 k( 373) = ( 0.4625000 0.2670245 0.3265986), wk = 0.0023529 k( 374) = ( 0.4593750 0.2652203 0.3368048), wk = 0.0023529 k( 375) = ( 0.4562500 0.2634161 0.3470110), wk = 0.0023529 k( 376) = ( 0.4531250 0.2616118 0.3572173), wk = 0.0023529 k( 377) = ( 0.4500000 0.2598076 0.3674235), wk = 0.0023529 k( 378) = ( 0.4468750 0.2580034 0.3776297), wk = 0.0023529 k( 379) = ( 0.4437500 0.2561992 0.3878359), wk = 0.0023529 k( 380) = ( 0.4406250 0.2543950 0.3980421), wk = 0.0023529 k( 381) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0023529 k( 382) = ( 0.4343750 0.2507865 0.4184545), wk = 0.0023529 k( 383) = ( 0.4312500 0.2489823 0.4286607), wk = 0.0023529 k( 384) = ( 0.4281250 0.2471781 0.4388669), wk = 0.0023529 k( 385) = ( 0.4250000 0.2453739 0.4490731), wk = 0.0023529 k( 386) = ( 0.4218750 0.2435696 0.4592793), wk = 0.0023529 k( 387) = ( 0.4187500 0.2417654 0.4694855), wk = 0.0023529 k( 388) = ( 0.4156250 0.2399612 0.4796917), wk = 0.0023529 k( 389) = ( 0.4125000 0.2381570 0.4898979), wk = 0.0023529 k( 390) = ( 0.4093750 0.2363528 0.5001042), wk = 0.0023529 k( 391) = ( 0.4062500 0.2345485 0.5103104), wk = 0.0023529 k( 392) = ( 0.4031250 0.2327443 0.5205166), wk = 0.0023529 k( 393) = ( 0.4000000 0.2309401 0.5307228), wk = 0.0023529 k( 394) = ( 0.3968750 0.2291359 0.5409290), wk = 0.0023529 k( 395) = ( 0.3937500 0.2273317 0.5511352), wk = 0.0023529 k( 396) = ( 0.3906250 0.2255274 0.5613414), wk = 0.0023529 k( 397) = ( 0.3875000 0.2237232 0.5715476), wk = 0.0023529 k( 398) = ( 0.3843750 0.2219190 0.5817538), wk = 0.0023529 k( 399) = ( 0.3812500 0.2201148 0.5919600), wk = 0.0023529 k( 400) = ( 0.3781250 0.2183106 0.6021662), wk = 0.0023529 k( 401) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0023529 k( 402) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0023529 k( 403) = ( 0.6195652 -0.0815821 0.4082483), wk = 0.0023529 k( 404) = ( 0.6141304 -0.0909954 0.4082483), wk = 0.0023529 k( 405) = ( 0.6086957 -0.1004087 0.4082483), wk = 0.0023529 k( 406) = ( 0.6032609 -0.1098221 0.4082483), wk = 0.0023529 k( 407) = ( 0.5978261 -0.1192354 0.4082483), wk = 0.0023529 k( 408) = ( 0.5923913 -0.1286487 0.4082483), wk = 0.0023529 k( 409) = ( 0.5869565 -0.1380620 0.4082483), wk = 0.0023529 k( 410) = ( 0.5815217 -0.1474753 0.4082483), wk = 0.0023529 k( 411) = ( 0.5760870 -0.1568887 0.4082483), wk = 0.0023529 k( 412) = ( 0.5706522 -0.1663020 0.4082483), wk = 0.0023529 k( 413) = ( 0.5652174 -0.1757153 0.4082483), wk = 0.0023529 k( 414) = ( 0.5597826 -0.1851286 0.4082483), wk = 0.0023529 k( 415) = ( 0.5543478 -0.1945419 0.4082483), wk = 0.0023529 k( 416) = ( 0.5489130 -0.2039553 0.4082483), wk = 0.0023529 k( 417) = ( 0.5434783 -0.2133686 0.4082483), wk = 0.0023529 k( 418) = ( 0.5380435 -0.2227819 0.4082483), wk = 0.0023529 k( 419) = ( 0.5326087 -0.2321952 0.4082483), wk = 0.0023529 k( 420) = ( 0.5271739 -0.2416085 0.4082483), wk = 0.0023529 k( 421) = ( 0.5217391 -0.2510219 0.4082483), wk = 0.0023529 k( 422) = ( 0.5163043 -0.2604352 0.4082483), wk = 0.0023529 k( 423) = ( 0.5108696 -0.2698485 0.4082483), wk = 0.0023529 k( 424) = ( 0.5054348 -0.2792618 0.4082483), wk = 0.0023529 k( 425) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0023529 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023529 k( 2) = ( 0.0078125 0.0000000 0.0078125), wk = 0.0023529 k( 3) = ( 0.0156250 0.0000000 0.0156250), wk = 0.0023529 k( 4) = ( 0.0234375 0.0000000 0.0234375), wk = 0.0023529 k( 5) = ( 0.0312500 0.0000000 0.0312500), wk = 0.0023529 k( 6) = ( 0.0390625 0.0000000 0.0390625), wk = 0.0023529 k( 7) = ( 0.0468750 0.0000000 0.0468750), wk = 0.0023529 k( 8) = ( 0.0546875 0.0000000 0.0546875), wk = 0.0023529 k( 9) = ( 0.0625000 0.0000000 0.0625000), wk = 0.0023529 k( 10) = ( 0.0703125 0.0000000 0.0703125), wk = 0.0023529 k( 11) = ( 0.0781250 0.0000000 0.0781250), wk = 0.0023529 k( 12) = ( 0.0859375 0.0000000 0.0859375), wk = 0.0023529 k( 13) = ( 0.0937500 0.0000000 0.0937500), wk = 0.0023529 k( 14) = ( 0.1015625 0.0000000 0.1015625), wk = 0.0023529 k( 15) = ( 0.1093750 0.0000000 0.1093750), wk = 0.0023529 k( 16) = ( 0.1171875 0.0000000 0.1171875), wk = 0.0023529 k( 17) = ( 0.1250000 0.0000000 0.1250000), wk = 0.0023529 k( 18) = ( 0.1328125 0.0000000 0.1328125), wk = 0.0023529 k( 19) = ( 0.1406250 0.0000000 0.1406250), wk = 0.0023529 k( 20) = ( 0.1484375 0.0000000 0.1484375), wk = 0.0023529 k( 21) = ( 0.1562500 0.0000000 0.1562500), wk = 0.0023529 k( 22) = ( 0.1640625 0.0000000 0.1640625), wk = 0.0023529 k( 23) = ( 0.1718750 0.0000000 0.1718750), wk = 0.0023529 k( 24) = ( 0.1796875 -0.0000000 0.1796875), wk = 0.0023529 k( 25) = ( 0.1875000 0.0000000 0.1875000), wk = 0.0023529 k( 26) = ( 0.1953125 0.0000000 0.1953125), wk = 0.0023529 k( 27) = ( 0.2031250 0.0000000 0.2031250), wk = 0.0023529 k( 28) = ( 0.2109375 0.0000000 0.2109375), wk = 0.0023529 k( 29) = ( 0.2187500 0.0000000 0.2187500), wk = 0.0023529 k( 30) = ( 0.2265625 0.0000000 0.2265625), wk = 0.0023529 k( 31) = ( 0.2343750 0.0000000 0.2343750), wk = 0.0023529 k( 32) = ( 0.2421875 0.0000000 0.2421875), wk = 0.0023529 k( 33) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0023529 k( 34) = ( 0.2578125 0.0000000 0.2578125), wk = 0.0023529 k( 35) = ( 0.2656250 0.0000000 0.2656250), wk = 0.0023529 k( 36) = ( 0.2734375 0.0000000 0.2734375), wk = 0.0023529 k( 37) = ( 0.2812500 0.0000000 0.2812500), wk = 0.0023529 k( 38) = ( 0.2890625 0.0000000 0.2890625), wk = 0.0023529 k( 39) = ( 0.2968750 0.0000000 0.2968750), wk = 0.0023529 k( 40) = ( 0.3046875 0.0000000 0.3046875), wk = 0.0023529 k( 41) = ( 0.3125000 0.0000000 0.3125000), wk = 0.0023529 k( 42) = ( 0.3203125 0.0000000 0.3203125), wk = 0.0023529 k( 43) = ( 0.3281250 0.0000000 0.3281250), wk = 0.0023529 k( 44) = ( 0.3359375 0.0000000 0.3359375), wk = 0.0023529 k( 45) = ( 0.3437500 0.0000000 0.3437500), wk = 0.0023529 k( 46) = ( 0.3515625 -0.0000000 0.3515625), wk = 0.0023529 k( 47) = ( 0.3593750 -0.0000000 0.3593750), wk = 0.0023529 k( 48) = ( 0.3671875 -0.0000000 0.3671875), wk = 0.0023529 k( 49) = ( 0.3750000 0.0000000 0.3750000), wk = 0.0023529 k( 50) = ( 0.3828125 0.0000000 0.3828125), wk = 0.0023529 k( 51) = ( 0.3906250 0.0000000 0.3906250), wk = 0.0023529 k( 52) = ( 0.3984375 0.0000000 0.3984375), wk = 0.0023529 k( 53) = ( 0.4062500 0.0000000 0.4062500), wk = 0.0023529 k( 54) = ( 0.4140625 0.0000000 0.4140625), wk = 0.0023529 k( 55) = ( 0.4218750 0.0000000 0.4218750), wk = 0.0023529 k( 56) = ( 0.4296875 0.0000000 0.4296875), wk = 0.0023529 k( 57) = ( 0.4375000 0.0000000 0.4375000), wk = 0.0023529 k( 58) = ( 0.4453125 0.0000000 0.4453125), wk = 0.0023529 k( 59) = ( 0.4531250 0.0000000 0.4531250), wk = 0.0023529 k( 60) = ( 0.4609375 -0.0000000 0.4609375), wk = 0.0023529 k( 61) = ( 0.4687500 0.0000000 0.4687500), wk = 0.0023529 k( 62) = ( 0.4765625 0.0000000 0.4765625), wk = 0.0023529 k( 63) = ( 0.4843750 0.0000000 0.4843750), wk = 0.0023529 k( 64) = ( 0.4921875 -0.0000000 0.4921875), wk = 0.0023529 k( 65) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0023529 k( 66) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0023529 k( 67) = ( 0.5000000 0.0078125 0.5078125), wk = 0.0023529 k( 68) = ( 0.5000000 0.0156250 0.5156250), wk = 0.0023529 k( 69) = ( 0.5000000 0.0234375 0.5234375), wk = 0.0023529 k( 70) = ( 0.5000000 0.0312500 0.5312500), wk = 0.0023529 k( 71) = ( 0.5000000 0.0390625 0.5390625), wk = 0.0023529 k( 72) = ( 0.5000000 0.0468750 0.5468750), wk = 0.0023529 k( 73) = ( 0.5000000 0.0546875 0.5546875), wk = 0.0023529 k( 74) = ( 0.5000000 0.0625000 0.5625000), wk = 0.0023529 k( 75) = ( 0.5000000 0.0703125 0.5703125), wk = 0.0023529 k( 76) = ( 0.5000000 0.0781250 0.5781250), wk = 0.0023529 k( 77) = ( 0.5000000 0.0859375 0.5859375), wk = 0.0023529 k( 78) = ( 0.5000000 0.0937500 0.5937500), wk = 0.0023529 k( 79) = ( 0.5000000 0.1015625 0.6015625), wk = 0.0023529 k( 80) = ( 0.5000000 0.1093750 0.6093750), wk = 0.0023529 k( 81) = ( 0.5000000 0.1171875 0.6171875), wk = 0.0023529 k( 82) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0023529 k( 83) = ( 0.5000000 0.1328125 0.6328125), wk = 0.0023529 k( 84) = ( 0.5000000 0.1406250 0.6406250), wk = 0.0023529 k( 85) = ( 0.5000000 0.1484375 0.6484375), wk = 0.0023529 k( 86) = ( 0.5000000 0.1562500 0.6562500), wk = 0.0023529 k( 87) = ( 0.5000000 0.1640625 0.6640625), wk = 0.0023529 k( 88) = ( 0.5000000 0.1718750 0.6718750), wk = 0.0023529 k( 89) = ( 0.5000000 0.1796875 0.6796875), wk = 0.0023529 k( 90) = ( 0.5000000 0.1875000 0.6875000), wk = 0.0023529 k( 91) = ( 0.5000000 0.1953125 0.6953125), wk = 0.0023529 k( 92) = ( 0.5000000 0.2031250 0.7031250), wk = 0.0023529 k( 93) = ( 0.5000000 0.2109375 0.7109375), wk = 0.0023529 k( 94) = ( 0.5000000 0.2187500 0.7187500), wk = 0.0023529 k( 95) = ( 0.5000000 0.2265625 0.7265625), wk = 0.0023529 k( 96) = ( 0.5000000 0.2343750 0.7343750), wk = 0.0023529 k( 97) = ( 0.5000000 0.2421875 0.7421875), wk = 0.0023529 k( 98) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0023529 k( 99) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0023529 k( 100) = ( 0.4945652 0.2554348 0.7500000), wk = 0.0023529 k( 101) = ( 0.4891304 0.2608696 0.7500000), wk = 0.0023529 k( 102) = ( 0.4836956 0.2663044 0.7500000), wk = 0.0023529 k( 103) = ( 0.4782609 0.2717391 0.7500000), wk = 0.0023529 k( 104) = ( 0.4728261 0.2771739 0.7500000), wk = 0.0023529 k( 105) = ( 0.4673913 0.2826087 0.7500000), wk = 0.0023529 k( 106) = ( 0.4619565 0.2880435 0.7500000), wk = 0.0023529 k( 107) = ( 0.4565217 0.2934783 0.7500000), wk = 0.0023529 k( 108) = ( 0.4510870 0.2989130 0.7500000), wk = 0.0023529 k( 109) = ( 0.4456522 0.3043478 0.7500000), wk = 0.0023529 k( 110) = ( 0.4402174 0.3097826 0.7500000), wk = 0.0023529 k( 111) = ( 0.4347826 0.3152174 0.7500000), wk = 0.0023529 k( 112) = ( 0.4293478 0.3206522 0.7500000), wk = 0.0023529 k( 113) = ( 0.4239130 0.3260870 0.7500000), wk = 0.0023529 k( 114) = ( 0.4184783 0.3315217 0.7500000), wk = 0.0023529 k( 115) = ( 0.4130435 0.3369565 0.7500000), wk = 0.0023529 k( 116) = ( 0.4076087 0.3423913 0.7500000), wk = 0.0023529 k( 117) = ( 0.4021739 0.3478261 0.7500000), wk = 0.0023529 k( 118) = ( 0.3967391 0.3532609 0.7500000), wk = 0.0023529 k( 119) = ( 0.3913044 0.3586956 0.7500000), wk = 0.0023529 k( 120) = ( 0.3858696 0.3641304 0.7500000), wk = 0.0023529 k( 121) = ( 0.3804348 0.3695652 0.7500000), wk = 0.0023529 k( 122) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0023529 k( 123) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0023529 k( 124) = ( 0.3694853 0.3694853 0.7389706), wk = 0.0023529 k( 125) = ( 0.3639706 0.3639706 0.7279412), wk = 0.0023529 k( 126) = ( 0.3584559 0.3584559 0.7169118), wk = 0.0023529 k( 127) = ( 0.3529412 0.3529412 0.7058823), wk = 0.0023529 k( 128) = ( 0.3474265 0.3474265 0.6948529), wk = 0.0023529 k( 129) = ( 0.3419118 0.3419118 0.6838235), wk = 0.0023529 k( 130) = ( 0.3363971 0.3363971 0.6727941), wk = 0.0023529 k( 131) = ( 0.3308823 0.3308823 0.6617647), wk = 0.0023529 k( 132) = ( 0.3253677 0.3253677 0.6507353), wk = 0.0023529 k( 133) = ( 0.3198529 0.3198529 0.6397059), wk = 0.0023529 k( 134) = ( 0.3143382 0.3143382 0.6286765), wk = 0.0023529 k( 135) = ( 0.3088235 0.3088235 0.6176471), wk = 0.0023529 k( 136) = ( 0.3033088 0.3033088 0.6066177), wk = 0.0023529 k( 137) = ( 0.2977941 0.2977941 0.5955882), wk = 0.0023529 k( 138) = ( 0.2922794 0.2922794 0.5845588), wk = 0.0023529 k( 139) = ( 0.2867647 0.2867647 0.5735294), wk = 0.0023529 k( 140) = ( 0.2812500 0.2812500 0.5625000), wk = 0.0023529 k( 141) = ( 0.2757353 0.2757353 0.5514706), wk = 0.0023529 k( 142) = ( 0.2702206 0.2702206 0.5404412), wk = 0.0023529 k( 143) = ( 0.2647059 0.2647059 0.5294118), wk = 0.0023529 k( 144) = ( 0.2591912 0.2591912 0.5183823), wk = 0.0023529 k( 145) = ( 0.2536765 0.2536765 0.5073529), wk = 0.0023529 k( 146) = ( 0.2481618 0.2481618 0.4963235), wk = 0.0023529 k( 147) = ( 0.2426471 0.2426471 0.4852941), wk = 0.0023529 k( 148) = ( 0.2371323 0.2371323 0.4742647), wk = 0.0023529 k( 149) = ( 0.2316177 0.2316177 0.4632353), wk = 0.0023529 k( 150) = ( 0.2261029 0.2261029 0.4522059), wk = 0.0023529 k( 151) = ( 0.2205882 0.2205882 0.4411765), wk = 0.0023529 k( 152) = ( 0.2150735 0.2150735 0.4301471), wk = 0.0023529 k( 153) = ( 0.2095588 0.2095588 0.4191177), wk = 0.0023529 k( 154) = ( 0.2040441 0.2040441 0.4080882), wk = 0.0023529 k( 155) = ( 0.1985294 0.1985294 0.3970588), wk = 0.0023529 k( 156) = ( 0.1930147 0.1930147 0.3860294), wk = 0.0023529 k( 157) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0023529 k( 158) = ( 0.1819853 0.1819853 0.3639706), wk = 0.0023529 k( 159) = ( 0.1764706 0.1764706 0.3529412), wk = 0.0023529 k( 160) = ( 0.1709559 0.1709559 0.3419118), wk = 0.0023529 k( 161) = ( 0.1654412 0.1654412 0.3308823), wk = 0.0023529 k( 162) = ( 0.1599265 0.1599265 0.3198529), wk = 0.0023529 k( 163) = ( 0.1544118 0.1544118 0.3088235), wk = 0.0023529 k( 164) = ( 0.1488971 0.1488971 0.2977941), wk = 0.0023529 k( 165) = ( 0.1433823 0.1433823 0.2867647), wk = 0.0023529 k( 166) = ( 0.1378677 0.1378677 0.2757353), wk = 0.0023529 k( 167) = ( 0.1323529 0.1323529 0.2647059), wk = 0.0023529 k( 168) = ( 0.1268382 0.1268382 0.2536765), wk = 0.0023529 k( 169) = ( 0.1213235 0.1213235 0.2426471), wk = 0.0023529 k( 170) = ( 0.1158088 0.1158088 0.2316177), wk = 0.0023529 k( 171) = ( 0.1102941 0.1102941 0.2205882), wk = 0.0023529 k( 172) = ( 0.1047794 0.1047794 0.2095588), wk = 0.0023529 k( 173) = ( 0.0992647 0.0992647 0.1985294), wk = 0.0023529 k( 174) = ( 0.0937500 0.0937500 0.1875000), wk = 0.0023529 k( 175) = ( 0.0882353 0.0882353 0.1764706), wk = 0.0023529 k( 176) = ( 0.0827206 0.0827206 0.1654412), wk = 0.0023529 k( 177) = ( 0.0772059 0.0772059 0.1544118), wk = 0.0023529 k( 178) = ( 0.0716912 0.0716912 0.1433823), wk = 0.0023529 k( 179) = ( 0.0661765 0.0661765 0.1323529), wk = 0.0023529 k( 180) = ( 0.0606618 0.0606618 0.1213235), wk = 0.0023529 k( 181) = ( 0.0551471 0.0551471 0.1102941), wk = 0.0023529 k( 182) = ( 0.0496323 0.0496324 0.0992647), wk = 0.0023529 k( 183) = ( 0.0441177 0.0441177 0.0882353), wk = 0.0023529 k( 184) = ( 0.0386029 0.0386029 0.0772059), wk = 0.0023529 k( 185) = ( 0.0330882 0.0330882 0.0661765), wk = 0.0023529 k( 186) = ( 0.0275735 0.0275735 0.0551471), wk = 0.0023529 k( 187) = ( 0.0220588 0.0220588 0.0441177), wk = 0.0023529 k( 188) = ( 0.0165441 0.0165441 0.0330882), wk = 0.0023529 k( 189) = ( 0.0110294 0.0110294 0.0220588), wk = 0.0023529 k( 190) = ( 0.0055147 0.0055147 0.0110294), wk = 0.0023529 k( 191) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023529 k( 192) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023529 k( 193) = ( 0.0089286 0.0089286 0.0089286), wk = 0.0023529 k( 194) = ( 0.0178571 0.0178571 0.0178571), wk = 0.0023529 k( 195) = ( 0.0267857 0.0267857 0.0267857), wk = 0.0023529 k( 196) = ( 0.0357143 0.0357143 0.0357143), wk = 0.0023529 k( 197) = ( 0.0446429 0.0446429 0.0446429), wk = 0.0023529 k( 198) = ( 0.0535714 0.0535714 0.0535714), wk = 0.0023529 k( 199) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0023529 k( 200) = ( 0.0714286 0.0714286 0.0714286), wk = 0.0023529 k( 201) = ( 0.0803571 0.0803571 0.0803571), wk = 0.0023529 k( 202) = ( 0.0892857 0.0892857 0.0892857), wk = 0.0023529 k( 203) = ( 0.0982143 0.0982143 0.0982143), wk = 0.0023529 k( 204) = ( 0.1071429 0.1071429 0.1071429), wk = 0.0023529 k( 205) = ( 0.1160714 0.1160714 0.1160714), wk = 0.0023529 k( 206) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0023529 k( 207) = ( 0.1339286 0.1339286 0.1339286), wk = 0.0023529 k( 208) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0023529 k( 209) = ( 0.1517857 0.1517857 0.1517857), wk = 0.0023529 k( 210) = ( 0.1607143 0.1607143 0.1607143), wk = 0.0023529 k( 211) = ( 0.1696429 0.1696429 0.1696429), wk = 0.0023529 k( 212) = ( 0.1785714 0.1785714 0.1785714), wk = 0.0023529 k( 213) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0023529 k( 214) = ( 0.1964286 0.1964286 0.1964286), wk = 0.0023529 k( 215) = ( 0.2053571 0.2053571 0.2053571), wk = 0.0023529 k( 216) = ( 0.2142857 0.2142857 0.2142857), wk = 0.0023529 k( 217) = ( 0.2232143 0.2232143 0.2232143), wk = 0.0023529 k( 218) = ( 0.2321429 0.2321429 0.2321429), wk = 0.0023529 k( 219) = ( 0.2410714 0.2410714 0.2410714), wk = 0.0023529 k( 220) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0023529 k( 221) = ( 0.2589286 0.2589286 0.2589286), wk = 0.0023529 k( 222) = ( 0.2678571 0.2678571 0.2678571), wk = 0.0023529 k( 223) = ( 0.2767857 0.2767857 0.2767857), wk = 0.0023529 k( 224) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0023529 k( 225) = ( 0.2946429 0.2946429 0.2946429), wk = 0.0023529 k( 226) = ( 0.3035714 0.3035714 0.3035714), wk = 0.0023529 k( 227) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0023529 k( 228) = ( 0.3214286 0.3214286 0.3214286), wk = 0.0023529 k( 229) = ( 0.3303571 0.3303571 0.3303571), wk = 0.0023529 k( 230) = ( 0.3392857 0.3392857 0.3392857), wk = 0.0023529 k( 231) = ( 0.3482143 0.3482143 0.3482143), wk = 0.0023529 k( 232) = ( 0.3571429 0.3571429 0.3571429), wk = 0.0023529 k( 233) = ( 0.3660714 0.3660714 0.3660714), wk = 0.0023529 k( 234) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0023529 k( 235) = ( 0.3839286 0.3839286 0.3839286), wk = 0.0023529 k( 236) = ( 0.3928571 0.3928571 0.3928571), wk = 0.0023529 k( 237) = ( 0.4017857 0.4017857 0.4017857), wk = 0.0023529 k( 238) = ( 0.4107143 0.4107143 0.4107143), wk = 0.0023529 k( 239) = ( 0.4196429 0.4196429 0.4196429), wk = 0.0023529 k( 240) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0023529 k( 241) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0023529 k( 242) = ( 0.4464286 0.4464286 0.4464286), wk = 0.0023529 k( 243) = ( 0.4553571 0.4553571 0.4553571), wk = 0.0023529 k( 244) = ( 0.4642857 0.4642857 0.4642857), wk = 0.0023529 k( 245) = ( 0.4732143 0.4732143 0.4732143), wk = 0.0023529 k( 246) = ( 0.4821429 0.4821429 0.4821429), wk = 0.0023529 k( 247) = ( 0.4910714 0.4910714 0.4910714), wk = 0.0023529 k( 248) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0023529 k( 249) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0023529 k( 250) = ( 0.5031250 0.4937500 0.5031250), wk = 0.0023529 k( 251) = ( 0.5062500 0.4875000 0.5062500), wk = 0.0023529 k( 252) = ( 0.5093750 0.4812500 0.5093750), wk = 0.0023529 k( 253) = ( 0.5125000 0.4750000 0.5125000), wk = 0.0023529 k( 254) = ( 0.5156250 0.4687500 0.5156250), wk = 0.0023529 k( 255) = ( 0.5187500 0.4625000 0.5187500), wk = 0.0023529 k( 256) = ( 0.5218750 0.4562500 0.5218750), wk = 0.0023529 k( 257) = ( 0.5250000 0.4500000 0.5250000), wk = 0.0023529 k( 258) = ( 0.5281250 0.4437500 0.5281250), wk = 0.0023529 k( 259) = ( 0.5312500 0.4375000 0.5312500), wk = 0.0023529 k( 260) = ( 0.5343750 0.4312500 0.5343750), wk = 0.0023529 k( 261) = ( 0.5375000 0.4250000 0.5375000), wk = 0.0023529 k( 262) = ( 0.5406250 0.4187500 0.5406250), wk = 0.0023529 k( 263) = ( 0.5437500 0.4125000 0.5437500), wk = 0.0023529 k( 264) = ( 0.5468750 0.4062500 0.5468750), wk = 0.0023529 k( 265) = ( 0.5500000 0.4000000 0.5500000), wk = 0.0023529 k( 266) = ( 0.5531250 0.3937500 0.5531250), wk = 0.0023529 k( 267) = ( 0.5562500 0.3875000 0.5562500), wk = 0.0023529 k( 268) = ( 0.5593750 0.3812500 0.5593750), wk = 0.0023529 k( 269) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0023529 k( 270) = ( 0.5656250 0.3687500 0.5656250), wk = 0.0023529 k( 271) = ( 0.5687500 0.3625000 0.5687500), wk = 0.0023529 k( 272) = ( 0.5718750 0.3562500 0.5718750), wk = 0.0023529 k( 273) = ( 0.5750000 0.3500000 0.5750000), wk = 0.0023529 k( 274) = ( 0.5781250 0.3437500 0.5781250), wk = 0.0023529 k( 275) = ( 0.5812500 0.3375000 0.5812500), wk = 0.0023529 k( 276) = ( 0.5843750 0.3312500 0.5843750), wk = 0.0023529 k( 277) = ( 0.5875000 0.3250000 0.5875000), wk = 0.0023529 k( 278) = ( 0.5906250 0.3187500 0.5906250), wk = 0.0023529 k( 279) = ( 0.5937500 0.3125000 0.5937500), wk = 0.0023529 k( 280) = ( 0.5968750 0.3062500 0.5968750), wk = 0.0023529 k( 281) = ( 0.6000000 0.3000000 0.6000000), wk = 0.0023529 k( 282) = ( 0.6031250 0.2937500 0.6031250), wk = 0.0023529 k( 283) = ( 0.6062500 0.2875000 0.6062500), wk = 0.0023529 k( 284) = ( 0.6093750 0.2812500 0.6093750), wk = 0.0023529 k( 285) = ( 0.6125000 0.2750000 0.6125000), wk = 0.0023529 k( 286) = ( 0.6156250 0.2687500 0.6156250), wk = 0.0023529 k( 287) = ( 0.6187500 0.2625000 0.6187500), wk = 0.0023529 k( 288) = ( 0.6218750 0.2562500 0.6218750), wk = 0.0023529 k( 289) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0023529 k( 290) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0023529 k( 291) = ( 0.6195652 0.2500000 0.6304348), wk = 0.0023529 k( 292) = ( 0.6141304 0.2500000 0.6358696), wk = 0.0023529 k( 293) = ( 0.6086957 0.2500000 0.6413043), wk = 0.0023529 k( 294) = ( 0.6032609 0.2500000 0.6467391), wk = 0.0023529 k( 295) = ( 0.5978261 0.2500000 0.6521739), wk = 0.0023529 k( 296) = ( 0.5923913 0.2500000 0.6576087), wk = 0.0023529 k( 297) = ( 0.5869565 0.2500000 0.6630435), wk = 0.0023529 k( 298) = ( 0.5815217 0.2500000 0.6684783), wk = 0.0023529 k( 299) = ( 0.5760870 0.2500000 0.6739130), wk = 0.0023529 k( 300) = ( 0.5706522 0.2500000 0.6793478), wk = 0.0023529 k( 301) = ( 0.5652174 0.2500000 0.6847826), wk = 0.0023529 k( 302) = ( 0.5597826 0.2500000 0.6902174), wk = 0.0023529 k( 303) = ( 0.5543478 0.2500000 0.6956522), wk = 0.0023529 k( 304) = ( 0.5489130 0.2500000 0.7010870), wk = 0.0023529 k( 305) = ( 0.5434783 0.2500000 0.7065217), wk = 0.0023529 k( 306) = ( 0.5380435 0.2500000 0.7119565), wk = 0.0023529 k( 307) = ( 0.5326087 0.2500000 0.7173913), wk = 0.0023529 k( 308) = ( 0.5271739 0.2500000 0.7228261), wk = 0.0023529 k( 309) = ( 0.5217391 0.2500000 0.7282609), wk = 0.0023529 k( 310) = ( 0.5163043 0.2500000 0.7336957), wk = 0.0023529 k( 311) = ( 0.5108696 0.2500000 0.7391304), wk = 0.0023529 k( 312) = ( 0.5054348 0.2500000 0.7445652), wk = 0.0023529 k( 313) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0023529 k( 314) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0023529 k( 315) = ( 0.5000000 0.2554348 0.7445652), wk = 0.0023529 k( 316) = ( 0.5000000 0.2608696 0.7391304), wk = 0.0023529 k( 317) = ( 0.5000000 0.2663044 0.7336957), wk = 0.0023529 k( 318) = ( 0.5000000 0.2717391 0.7282609), wk = 0.0023529 k( 319) = ( 0.5000000 0.2771739 0.7228261), wk = 0.0023529 k( 320) = ( 0.5000000 0.2826087 0.7173913), wk = 0.0023529 k( 321) = ( 0.5000000 0.2880435 0.7119565), wk = 0.0023529 k( 322) = ( 0.5000000 0.2934783 0.7065217), wk = 0.0023529 k( 323) = ( 0.5000000 0.2989130 0.7010870), wk = 0.0023529 k( 324) = ( 0.5000000 0.3043478 0.6956522), wk = 0.0023529 k( 325) = ( 0.5000000 0.3097826 0.6902174), wk = 0.0023529 k( 326) = ( 0.5000000 0.3152174 0.6847826), wk = 0.0023529 k( 327) = ( 0.5000000 0.3206522 0.6793478), wk = 0.0023529 k( 328) = ( 0.5000000 0.3260870 0.6739130), wk = 0.0023529 k( 329) = ( 0.5000000 0.3315217 0.6684783), wk = 0.0023529 k( 330) = ( 0.5000000 0.3369565 0.6630435), wk = 0.0023529 k( 331) = ( 0.5000000 0.3423913 0.6576087), wk = 0.0023529 k( 332) = ( 0.5000000 0.3478261 0.6521739), wk = 0.0023529 k( 333) = ( 0.5000000 0.3532609 0.6467391), wk = 0.0023529 k( 334) = ( 0.5000000 0.3586956 0.6413043), wk = 0.0023529 k( 335) = ( 0.5000000 0.3641304 0.6358696), wk = 0.0023529 k( 336) = ( 0.5000000 0.3695652 0.6304348), wk = 0.0023529 k( 337) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0023529 k( 338) = ( 0.5000000 0.3804348 0.6195652), wk = 0.0023529 k( 339) = ( 0.5000000 0.3858696 0.6141304), wk = 0.0023529 k( 340) = ( 0.5000000 0.3913044 0.6086957), wk = 0.0023529 k( 341) = ( 0.5000000 0.3967391 0.6032609), wk = 0.0023529 k( 342) = ( 0.5000000 0.4021739 0.5978261), wk = 0.0023529 k( 343) = ( 0.5000000 0.4076087 0.5923913), wk = 0.0023529 k( 344) = ( 0.5000000 0.4130435 0.5869565), wk = 0.0023529 k( 345) = ( 0.5000000 0.4184783 0.5815217), wk = 0.0023529 k( 346) = ( 0.5000000 0.4239130 0.5760870), wk = 0.0023529 k( 347) = ( 0.5000000 0.4293478 0.5706522), wk = 0.0023529 k( 348) = ( 0.5000000 0.4347826 0.5652174), wk = 0.0023529 k( 349) = ( 0.5000000 0.4402174 0.5597826), wk = 0.0023529 k( 350) = ( 0.5000000 0.4456522 0.5543478), wk = 0.0023529 k( 351) = ( 0.5000000 0.4510870 0.5489130), wk = 0.0023529 k( 352) = ( 0.5000000 0.4565217 0.5434783), wk = 0.0023529 k( 353) = ( 0.5000000 0.4619565 0.5380435), wk = 0.0023529 k( 354) = ( 0.5000000 0.4673913 0.5326087), wk = 0.0023529 k( 355) = ( 0.5000000 0.4728261 0.5271739), wk = 0.0023529 k( 356) = ( 0.5000000 0.4782609 0.5217391), wk = 0.0023529 k( 357) = ( 0.5000000 0.4836956 0.5163044), wk = 0.0023529 k( 358) = ( 0.5000000 0.4891304 0.5108696), wk = 0.0023529 k( 359) = ( 0.5000000 0.4945652 0.5054348), wk = 0.0023529 k( 360) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0023529 k( 361) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0023529 k( 362) = ( 0.4968750 0.4968750 0.5062500), wk = 0.0023529 k( 363) = ( 0.4937500 0.4937500 0.5125000), wk = 0.0023529 k( 364) = ( 0.4906250 0.4906250 0.5187500), wk = 0.0023529 k( 365) = ( 0.4875000 0.4875000 0.5250000), wk = 0.0023529 k( 366) = ( 0.4843750 0.4843750 0.5312500), wk = 0.0023529 k( 367) = ( 0.4812500 0.4812500 0.5375000), wk = 0.0023529 k( 368) = ( 0.4781250 0.4781250 0.5437500), wk = 0.0023529 k( 369) = ( 0.4750000 0.4750000 0.5500000), wk = 0.0023529 k( 370) = ( 0.4718750 0.4718750 0.5562500), wk = 0.0023529 k( 371) = ( 0.4687500 0.4687500 0.5625000), wk = 0.0023529 k( 372) = ( 0.4656250 0.4656250 0.5687500), wk = 0.0023529 k( 373) = ( 0.4625000 0.4625000 0.5750000), wk = 0.0023529 k( 374) = ( 0.4593750 0.4593750 0.5812500), wk = 0.0023529 k( 375) = ( 0.4562500 0.4562500 0.5875000), wk = 0.0023529 k( 376) = ( 0.4531250 0.4531250 0.5937500), wk = 0.0023529 k( 377) = ( 0.4500000 0.4500000 0.6000000), wk = 0.0023529 k( 378) = ( 0.4468750 0.4468750 0.6062500), wk = 0.0023529 k( 379) = ( 0.4437500 0.4437500 0.6125000), wk = 0.0023529 k( 380) = ( 0.4406250 0.4406250 0.6187500), wk = 0.0023529 k( 381) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0023529 k( 382) = ( 0.4343750 0.4343750 0.6312500), wk = 0.0023529 k( 383) = ( 0.4312500 0.4312500 0.6375000), wk = 0.0023529 k( 384) = ( 0.4281250 0.4281250 0.6437500), wk = 0.0023529 k( 385) = ( 0.4250000 0.4250000 0.6500000), wk = 0.0023529 k( 386) = ( 0.4218750 0.4218750 0.6562500), wk = 0.0023529 k( 387) = ( 0.4187500 0.4187500 0.6625000), wk = 0.0023529 k( 388) = ( 0.4156250 0.4156250 0.6687500), wk = 0.0023529 k( 389) = ( 0.4125000 0.4125000 0.6750000), wk = 0.0023529 k( 390) = ( 0.4093750 0.4093750 0.6812500), wk = 0.0023529 k( 391) = ( 0.4062500 0.4062500 0.6875000), wk = 0.0023529 k( 392) = ( 0.4031250 0.4031250 0.6937500), wk = 0.0023529 k( 393) = ( 0.4000000 0.4000000 0.7000000), wk = 0.0023529 k( 394) = ( 0.3968750 0.3968750 0.7062500), wk = 0.0023529 k( 395) = ( 0.3937500 0.3937500 0.7125000), wk = 0.0023529 k( 396) = ( 0.3906250 0.3906250 0.7187500), wk = 0.0023529 k( 397) = ( 0.3875000 0.3875000 0.7250000), wk = 0.0023529 k( 398) = ( 0.3843750 0.3843750 0.7312500), wk = 0.0023529 k( 399) = ( 0.3812500 0.3812500 0.7375000), wk = 0.0023529 k( 400) = ( 0.3781250 0.3781250 0.7437500), wk = 0.0023529 k( 401) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0023529 k( 402) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0023529 k( 403) = ( 0.6195652 0.2391304 0.6195652), wk = 0.0023529 k( 404) = ( 0.6141304 0.2282609 0.6141304), wk = 0.0023529 k( 405) = ( 0.6086957 0.2173913 0.6086957), wk = 0.0023529 k( 406) = ( 0.6032609 0.2065217 0.6032609), wk = 0.0023529 k( 407) = ( 0.5978261 0.1956522 0.5978261), wk = 0.0023529 k( 408) = ( 0.5923913 0.1847826 0.5923913), wk = 0.0023529 k( 409) = ( 0.5869565 0.1739130 0.5869565), wk = 0.0023529 k( 410) = ( 0.5815217 0.1630435 0.5815217), wk = 0.0023529 k( 411) = ( 0.5760870 0.1521739 0.5760870), wk = 0.0023529 k( 412) = ( 0.5706522 0.1413044 0.5706522), wk = 0.0023529 k( 413) = ( 0.5652174 0.1304348 0.5652174), wk = 0.0023529 k( 414) = ( 0.5597826 0.1195652 0.5597826), wk = 0.0023529 k( 415) = ( 0.5543478 0.1086957 0.5543478), wk = 0.0023529 k( 416) = ( 0.5489130 0.0978261 0.5489130), wk = 0.0023529 k( 417) = ( 0.5434783 0.0869565 0.5434783), wk = 0.0023529 k( 418) = ( 0.5380435 0.0760870 0.5380435), wk = 0.0023529 k( 419) = ( 0.5326087 0.0652174 0.5326087), wk = 0.0023529 k( 420) = ( 0.5271739 0.0543478 0.5271739), wk = 0.0023529 k( 421) = ( 0.5217391 0.0434783 0.5217391), wk = 0.0023529 k( 422) = ( 0.5163043 0.0326087 0.5163043), wk = 0.0023529 k( 423) = ( 0.5108696 0.0217391 0.5108696), wk = 0.0023529 k( 424) = ( 0.5054348 0.0108696 0.5054348), wk = 0.0023529 k( 425) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0023529 Dense grid: 19195 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 9577 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 74, 26) NL pseudopotentials 0.03 Mb ( 37, 48) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.00 Mb ( 534) G-vector shells 0.00 Mb ( 189) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.12 Mb ( 74, 104) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.04 Mb ( 48, 2, 26) The potential is recalculated from file : ./AgF.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 1.6 secs Computing kpt #: 2 total cpu time spent up to now is 1.9 secs Computing kpt #: 3 total cpu time spent up to now is 2.0 secs Computing kpt #: 4 total cpu time spent up to now is 2.1 secs Computing kpt #: 5 total cpu time spent up to now is 2.2 secs Computing kpt #: 6 total cpu time spent up to now is 2.3 secs Computing kpt #: 7 total cpu time spent up to now is 2.5 secs Computing kpt #: 8 total cpu time spent up to now is 2.6 secs Computing kpt #: 9 total cpu time spent up to now is 2.7 secs Computing kpt #: 10 total cpu time spent up to now is 2.8 secs Computing kpt #: 11 total cpu time spent up to now is 2.9 secs Computing kpt #: 12 total cpu time spent up to now is 3.0 secs Computing kpt #: 13 total cpu time spent up to now is 3.1 secs Computing kpt #: 14 total cpu time spent up to now is 3.2 secs Computing kpt #: 15 total cpu time spent up to now is 3.3 secs Computing kpt #: 16 total cpu time spent up to now is 3.4 secs Computing kpt #: 17 total cpu time spent up to now is 3.5 secs Computing kpt #: 18 total cpu time spent up to now is 3.6 secs Computing kpt #: 19 total cpu time spent up to now is 3.7 secs Computing kpt #: 20 total cpu time spent up to now is 3.8 secs Computing kpt #: 21 total cpu time spent up to now is 3.9 secs Computing kpt #: 22 total cpu time spent up to now is 4.0 secs Computing kpt #: 23 total cpu time spent up to now is 4.1 secs Computing kpt #: 24 total cpu time spent up to now is 4.1 secs Computing kpt #: 25 total cpu time spent up to now is 4.2 secs Computing kpt #: 26 total cpu time spent up to now is 4.3 secs Computing kpt #: 27 total cpu time spent up to now is 4.4 secs Computing kpt #: 28 total cpu time spent up to now is 4.5 secs Computing kpt #: 29 total cpu time spent up to now is 4.6 secs Computing kpt #: 30 total cpu time spent up to now is 4.7 secs Computing kpt #: 31 total cpu time spent up to now is 4.8 secs Computing kpt #: 32 total cpu time spent up to now is 4.9 secs Computing kpt #: 33 total cpu time spent up to now is 5.0 secs Computing kpt #: 34 total cpu time spent up to now is 5.0 secs Computing kpt #: 35 total cpu time spent up to now is 5.1 secs Computing kpt #: 36 total cpu time spent up to now is 5.2 secs Computing kpt #: 37 total cpu time spent up to now is 5.3 secs Computing kpt #: 38 total cpu time spent up to now is 5.4 secs Computing kpt #: 39 total cpu time spent up to now is 5.5 secs Computing kpt #: 40 total cpu time spent up to now is 5.6 secs Computing kpt #: 41 total cpu time spent up to now is 5.7 secs Computing kpt #: 42 total cpu time spent up to now is 5.8 secs Computing kpt #: 43 total cpu time spent up to now is 5.9 secs Computing kpt #: 44 total cpu time spent up to now is 6.0 secs Computing kpt #: 45 total cpu time spent up to now is 6.1 secs Computing kpt #: 46 total cpu time spent up to now is 6.3 secs Computing kpt #: 47 total cpu time spent up to now is 6.4 secs Computing kpt #: 48 total cpu time spent up to now is 6.5 secs Computing kpt #: 49 total cpu time spent up to now is 6.6 secs Computing kpt #: 50 total cpu time spent up to now is 6.7 secs Computing kpt #: 51 total cpu time spent up to now is 6.8 secs Computing kpt #: 52 total cpu time spent up to now is 6.9 secs Computing kpt #: 53 total cpu time spent up to now is 7.0 secs Computing kpt #: 54 total cpu time spent up to now is 7.0 secs Computing kpt #: 55 total cpu time spent up to now is 7.1 secs Computing kpt #: 56 total cpu time spent up to now is 7.2 secs Computing kpt #: 57 total cpu time spent up to now is 7.3 secs Computing kpt #: 58 total cpu time spent up to now is 7.4 secs Computing kpt #: 59 total cpu time spent up to now is 7.5 secs Computing kpt #: 60 total cpu time spent up to now is 7.5 secs Computing kpt #: 61 total cpu time spent up to now is 7.6 secs Computing kpt #: 62 total cpu time spent up to now is 7.7 secs Computing kpt #: 63 total cpu time spent up to now is 7.8 secs Computing kpt #: 64 total cpu time spent up to now is 7.9 secs Computing kpt #: 65 total cpu time spent up to now is 8.0 secs Computing kpt #: 66 total cpu time spent up to now is 8.0 secs Computing kpt #: 67 total cpu time spent up to now is 8.1 secs Computing kpt #: 68 total cpu time spent up to now is 8.2 secs Computing kpt #: 69 total cpu time spent up to now is 8.3 secs Computing kpt #: 70 total cpu time spent up to now is 8.4 secs Computing kpt #: 71 total cpu time spent up to now is 8.5 secs Computing kpt #: 72 total cpu time spent up to now is 8.5 secs Computing kpt #: 73 total cpu time spent up to now is 8.6 secs Computing kpt #: 74 total cpu time spent up to now is 8.7 secs Computing kpt #: 75 total cpu time spent up to now is 8.8 secs Computing kpt #: 76 total cpu time spent up to now is 8.9 secs Computing kpt #: 77 total cpu time spent up to now is 8.9 secs Computing kpt #: 78 total cpu time spent up to now is 9.0 secs Computing kpt #: 79 total cpu time spent up to now is 9.1 secs Computing kpt #: 80 total cpu time spent up to now is 9.2 secs Computing kpt #: 81 total cpu time spent up to now is 9.2 secs Computing kpt #: 82 total cpu time spent up to now is 9.3 secs Computing kpt #: 83 total cpu time spent up to now is 9.4 secs Computing kpt #: 84 total cpu time spent up to now is 9.5 secs Computing kpt #: 85 total cpu time spent up to now is 9.5 secs Computing kpt #: 86 total cpu time spent up to now is 9.6 secs Computing kpt #: 87 total cpu time spent up to now is 9.7 secs Computing kpt #: 88 total cpu time spent up to now is 9.7 secs Computing kpt #: 89 total cpu time spent up to now is 9.8 secs Computing kpt #: 90 total cpu time spent up to now is 9.9 secs Computing kpt #: 91 total cpu time spent up to now is 10.0 secs Computing kpt #: 92 total cpu time spent up to now is 10.0 secs Computing kpt #: 93 total cpu time spent up to now is 10.1 secs Computing kpt #: 94 total cpu time spent up to now is 10.1 secs Computing kpt #: 95 total cpu time spent up to now is 10.2 secs Computing kpt #: 96 total cpu time spent up to now is 10.3 secs Computing kpt #: 97 total cpu time spent up to now is 10.3 secs Computing kpt #: 98 total cpu time spent up to now is 10.4 secs Computing kpt #: 99 total cpu time spent up to now is 10.5 secs Computing kpt #: 100 total cpu time spent up to now is 10.5 secs Computing kpt #: 101 total cpu time spent up to now is 10.6 secs Computing kpt #: 102 total cpu time spent up to now is 10.7 secs Computing kpt #: 103 total cpu time spent up to now is 10.7 secs Computing kpt #: 104 total cpu time spent up to now is 10.8 secs Computing kpt #: 105 total cpu time spent up to now is 10.9 secs Computing kpt #: 106 total cpu time spent up to now is 10.9 secs Computing kpt #: 107 total cpu time spent up to now is 11.0 secs Computing kpt #: 108 total cpu time spent up to now is 11.1 secs Computing kpt #: 109 total cpu time spent up to now is 11.1 secs Computing kpt #: 110 total cpu time spent up to now is 11.2 secs Computing kpt #: 111 total cpu time spent up to now is 11.3 secs Computing kpt #: 112 total cpu time spent up to now is 11.4 secs Computing kpt #: 113 total cpu time spent up to now is 11.4 secs Computing kpt #: 114 total cpu time spent up to now is 11.5 secs Computing kpt #: 115 total cpu time spent up to now is 11.6 secs Computing kpt #: 116 total cpu time spent up to now is 11.7 secs Computing kpt #: 117 total cpu time spent up to now is 11.7 secs Computing kpt #: 118 total cpu time spent up to now is 11.8 secs Computing kpt #: 119 total cpu time spent up to now is 11.9 secs Computing kpt #: 120 total cpu time spent up to now is 12.1 secs Computing kpt #: 121 total cpu time spent up to now is 12.2 secs Computing kpt #: 122 total cpu time spent up to now is 12.3 secs Computing kpt #: 123 total cpu time spent up to now is 12.3 secs Computing kpt #: 124 total cpu time spent up to now is 12.4 secs Computing kpt #: 125 total cpu time spent up to now is 12.5 secs Computing kpt #: 126 total cpu time spent up to now is 12.5 secs Computing kpt #: 127 total cpu time spent up to now is 12.6 secs Computing kpt #: 128 total cpu time spent up to now is 12.7 secs Computing kpt #: 129 total cpu time spent up to now is 12.7 secs Computing kpt #: 130 total cpu time spent up to now is 12.8 secs Computing kpt #: 131 total cpu time spent up to now is 12.9 secs Computing kpt #: 132 total cpu time spent up to now is 13.0 secs Computing kpt #: 133 total cpu time spent up to now is 13.0 secs Computing kpt #: 134 total cpu time spent up to now is 13.1 secs Computing kpt #: 135 total cpu time spent up to now is 13.2 secs Computing kpt #: 136 total cpu time spent up to now is 13.2 secs Computing kpt #: 137 total cpu time spent up to now is 13.3 secs Computing kpt #: 138 total cpu time spent up to now is 13.4 secs Computing kpt #: 139 total cpu time spent up to now is 13.4 secs Computing kpt #: 140 total cpu time spent up to now is 13.5 secs Computing kpt #: 141 total cpu time spent up to now is 13.6 secs Computing kpt #: 142 total cpu time spent up to now is 13.7 secs Computing kpt #: 143 total cpu time spent up to now is 13.7 secs Computing kpt #: 144 total cpu time spent up to now is 13.8 secs Computing kpt #: 145 total cpu time spent up to now is 13.9 secs Computing kpt #: 146 total cpu time spent up to now is 13.9 secs Computing kpt #: 147 total cpu time spent up to now is 14.0 secs Computing kpt #: 148 total cpu time spent up to now is 14.1 secs Computing kpt #: 149 total cpu time spent up to now is 14.1 secs Computing kpt #: 150 total cpu time spent up to now is 14.2 secs Computing kpt #: 151 total cpu time spent up to now is 14.3 secs Computing kpt #: 152 total cpu time spent up to now is 14.4 secs Computing kpt #: 153 total cpu time spent up to now is 14.4 secs Computing kpt #: 154 total cpu time spent up to now is 14.5 secs Computing kpt #: 155 total cpu time spent up to now is 14.6 secs Computing kpt #: 156 total cpu time spent up to now is 14.7 secs Computing kpt #: 157 total cpu time spent up to now is 14.7 secs Computing kpt #: 158 total cpu time spent up to now is 14.8 secs Computing kpt #: 159 total cpu time spent up to now is 14.9 secs Computing kpt #: 160 total cpu time spent up to now is 15.0 secs Computing kpt #: 161 total cpu time spent up to now is 15.0 secs Computing kpt #: 162 total cpu time spent up to now is 15.1 secs Computing kpt #: 163 total cpu time spent up to now is 15.2 secs Computing kpt #: 164 total cpu time spent up to now is 15.3 secs Computing kpt #: 165 total cpu time spent up to now is 15.3 secs Computing kpt #: 166 total cpu time spent up to now is 15.4 secs Computing kpt #: 167 total cpu time spent up to now is 15.5 secs Computing kpt #: 168 total cpu time spent up to now is 15.6 secs Computing kpt #: 169 total cpu time spent up to now is 15.7 secs Computing kpt #: 170 total cpu time spent up to now is 15.7 secs Computing kpt #: 171 total cpu time spent up to now is 15.8 secs Computing kpt #: 172 total cpu time spent up to now is 15.9 secs Computing kpt #: 173 total cpu time spent up to now is 16.0 secs Computing kpt #: 174 total cpu time spent up to now is 16.1 secs Computing kpt #: 175 total cpu time spent up to now is 16.2 secs Computing kpt #: 176 total cpu time spent up to now is 16.3 secs Computing kpt #: 177 total cpu time spent up to now is 16.4 secs Computing kpt #: 178 total cpu time spent up to now is 16.6 secs Computing kpt #: 179 total cpu time spent up to now is 16.7 secs Computing kpt #: 180 total cpu time spent up to now is 16.8 secs Computing kpt #: 181 total cpu time spent up to now is 16.9 secs Computing kpt #: 182 total cpu time spent up to now is 17.1 secs Computing kpt #: 183 total cpu time spent up to now is 17.2 secs Computing kpt #: 184 total cpu time spent up to now is 17.3 secs Computing kpt #: 185 total cpu time spent up to now is 17.4 secs Computing kpt #: 186 total cpu time spent up to now is 17.5 secs Computing kpt #: 187 total cpu time spent up to now is 17.7 secs Computing kpt #: 188 total cpu time spent up to now is 17.8 secs Computing kpt #: 189 total cpu time spent up to now is 17.9 secs Computing kpt #: 190 total cpu time spent up to now is 18.1 secs Computing kpt #: 191 total cpu time spent up to now is 18.2 secs Computing kpt #: 192 total cpu time spent up to now is 18.4 secs Computing kpt #: 193 total cpu time spent up to now is 18.5 secs Computing kpt #: 194 total cpu time spent up to now is 18.7 secs Computing kpt #: 195 total cpu time spent up to now is 18.8 secs Computing kpt #: 196 total cpu time spent up to now is 18.9 secs Computing kpt #: 197 total cpu time spent up to now is 19.1 secs Computing kpt #: 198 total cpu time spent up to now is 19.2 secs Computing kpt #: 199 total cpu time spent up to now is 19.3 secs Computing kpt #: 200 total cpu time spent up to now is 19.5 secs Computing kpt #: 201 total cpu time spent up to now is 19.6 secs Computing kpt #: 202 total cpu time spent up to now is 19.7 secs Computing kpt #: 203 total cpu time spent up to now is 19.8 secs Computing kpt #: 204 total cpu time spent up to now is 20.0 secs Computing kpt #: 205 total cpu time spent up to now is 20.1 secs Computing kpt #: 206 total cpu time spent up to now is 20.2 secs Computing kpt #: 207 total cpu time spent up to now is 20.3 secs Computing kpt #: 208 total cpu time spent up to now is 20.4 secs Computing kpt #: 209 total cpu time spent up to now is 20.5 secs Computing kpt #: 210 total cpu time spent up to now is 20.6 secs Computing kpt #: 211 total cpu time spent up to now is 20.7 secs Computing kpt #: 212 total cpu time spent up to now is 20.7 secs Computing kpt #: 213 total cpu time spent up to now is 20.8 secs Computing kpt #: 214 total cpu time spent up to now is 20.9 secs Computing kpt #: 215 total cpu time spent up to now is 21.0 secs Computing kpt #: 216 total cpu time spent up to now is 21.1 secs Computing kpt #: 217 total cpu time spent up to now is 21.2 secs Computing kpt #: 218 total cpu time spent up to now is 21.2 secs Computing kpt #: 219 total cpu time spent up to now is 21.3 secs Computing kpt #: 220 total cpu time spent up to now is 21.4 secs Computing kpt #: 221 total cpu time spent up to now is 21.5 secs Computing kpt #: 222 total cpu time spent up to now is 21.5 secs Computing kpt #: 223 total cpu time spent up to now is 21.6 secs Computing kpt #: 224 total cpu time spent up to now is 21.7 secs Computing kpt #: 225 total cpu time spent up to now is 21.8 secs Computing kpt #: 226 total cpu time spent up to now is 21.8 secs Computing kpt #: 227 total cpu time spent up to now is 21.9 secs Computing kpt #: 228 total cpu time spent up to now is 22.0 secs Computing kpt #: 229 total cpu time spent up to now is 22.1 secs Computing kpt #: 230 total cpu time spent up to now is 22.1 secs Computing kpt #: 231 total cpu time spent up to now is 22.2 secs Computing kpt #: 232 total cpu time spent up to now is 22.3 secs Computing kpt #: 233 total cpu time spent up to now is 22.4 secs Computing kpt #: 234 total cpu time spent up to now is 22.4 secs Computing kpt #: 235 total cpu time spent up to now is 22.5 secs Computing kpt #: 236 total cpu time spent up to now is 22.6 secs Computing kpt #: 237 total cpu time spent up to now is 22.7 secs Computing kpt #: 238 total cpu time spent up to now is 22.7 secs Computing kpt #: 239 total cpu time spent up to now is 22.8 secs Computing kpt #: 240 total cpu time spent up to now is 22.9 secs Computing kpt #: 241 total cpu time spent up to now is 22.9 secs Computing kpt #: 242 total cpu time spent up to now is 23.0 secs Computing kpt #: 243 total cpu time spent up to now is 23.1 secs Computing kpt #: 244 total cpu time spent up to now is 23.1 secs Computing kpt #: 245 total cpu time spent up to now is 23.2 secs Computing kpt #: 246 total cpu time spent up to now is 23.3 secs Computing kpt #: 247 total cpu time spent up to now is 23.4 secs Computing kpt #: 248 total cpu time spent up to now is 23.4 secs Computing kpt #: 249 total cpu time spent up to now is 23.5 secs Computing kpt #: 250 total cpu time spent up to now is 23.6 secs Computing kpt #: 251 total cpu time spent up to now is 23.6 secs Computing kpt #: 252 total cpu time spent up to now is 23.7 secs Computing kpt #: 253 total cpu time spent up to now is 23.8 secs Computing kpt #: 254 total cpu time spent up to now is 23.8 secs Computing kpt #: 255 total cpu time spent up to now is 23.9 secs Computing kpt #: 256 total cpu time spent up to now is 24.0 secs Computing kpt #: 257 total cpu time spent up to now is 24.0 secs Computing kpt #: 258 total cpu time spent up to now is 24.1 secs Computing kpt #: 259 total cpu time spent up to now is 24.2 secs Computing kpt #: 260 total cpu time spent up to now is 24.3 secs Computing kpt #: 261 total cpu time spent up to now is 24.4 secs Computing kpt #: 262 total cpu time spent up to now is 24.4 secs Computing kpt #: 263 total cpu time spent up to now is 24.5 secs Computing kpt #: 264 total cpu time spent up to now is 24.7 secs Computing kpt #: 265 total cpu time spent up to now is 24.7 secs Computing kpt #: 266 total cpu time spent up to now is 24.8 secs Computing kpt #: 267 total cpu time spent up to now is 24.9 secs Computing kpt #: 268 total cpu time spent up to now is 24.9 secs Computing kpt #: 269 total cpu time spent up to now is 25.0 secs Computing kpt #: 270 total cpu time spent up to now is 25.1 secs Computing kpt #: 271 total cpu time spent up to now is 25.2 secs Computing kpt #: 272 total cpu time spent up to now is 25.2 secs Computing kpt #: 273 total cpu time spent up to now is 25.3 secs Computing kpt #: 274 total cpu time spent up to now is 25.4 secs Computing kpt #: 275 total cpu time spent up to now is 25.4 secs Computing kpt #: 276 total cpu time spent up to now is 25.5 secs Computing kpt #: 277 total cpu time spent up to now is 25.6 secs Computing kpt #: 278 total cpu time spent up to now is 25.7 secs Computing kpt #: 279 total cpu time spent up to now is 25.7 secs Computing kpt #: 280 total cpu time spent up to now is 25.8 secs Computing kpt #: 281 total cpu time spent up to now is 25.9 secs Computing kpt #: 282 total cpu time spent up to now is 25.9 secs Computing kpt #: 283 total cpu time spent up to now is 26.0 secs Computing kpt #: 284 total cpu time spent up to now is 26.1 secs Computing kpt #: 285 total cpu time spent up to now is 26.1 secs Computing kpt #: 286 total cpu time spent up to now is 26.2 secs Computing kpt #: 287 total cpu time spent up to now is 26.3 secs Computing kpt #: 288 total cpu time spent up to now is 26.4 secs Computing kpt #: 289 total cpu time spent up to now is 26.4 secs Computing kpt #: 290 total cpu time spent up to now is 26.5 secs Computing kpt #: 291 total cpu time spent up to now is 26.6 secs Computing kpt #: 292 total cpu time spent up to now is 26.6 secs Computing kpt #: 293 total cpu time spent up to now is 26.7 secs Computing kpt #: 294 total cpu time spent up to now is 26.8 secs Computing kpt #: 295 total cpu time spent up to now is 26.9 secs Computing kpt #: 296 total cpu time spent up to now is 26.9 secs Computing kpt #: 297 total cpu time spent up to now is 27.0 secs Computing kpt #: 298 total cpu time spent up to now is 27.1 secs Computing kpt #: 299 total cpu time spent up to now is 27.2 secs Computing kpt #: 300 total cpu time spent up to now is 27.2 secs Computing kpt #: 301 total cpu time spent up to now is 27.3 secs Computing kpt #: 302 total cpu time spent up to now is 27.4 secs Computing kpt #: 303 total cpu time spent up to now is 27.5 secs Computing kpt #: 304 total cpu time spent up to now is 27.5 secs Computing kpt #: 305 total cpu time spent up to now is 27.6 secs Computing kpt #: 306 total cpu time spent up to now is 27.7 secs Computing kpt #: 307 total cpu time spent up to now is 27.8 secs Computing kpt #: 308 total cpu time spent up to now is 27.8 secs Computing kpt #: 309 total cpu time spent up to now is 27.9 secs Computing kpt #: 310 total cpu time spent up to now is 27.9 secs Computing kpt #: 311 total cpu time spent up to now is 28.0 secs Computing kpt #: 312 total cpu time spent up to now is 28.1 secs Computing kpt #: 313 total cpu time spent up to now is 28.1 secs Computing kpt #: 314 total cpu time spent up to now is 28.2 secs Computing kpt #: 315 total cpu time spent up to now is 28.3 secs Computing kpt #: 316 total cpu time spent up to now is 28.4 secs Computing kpt #: 317 total cpu time spent up to now is 28.4 secs Computing kpt #: 318 total cpu time spent up to now is 28.5 secs Computing kpt #: 319 total cpu time spent up to now is 28.6 secs Computing kpt #: 320 total cpu time spent up to now is 28.6 secs Computing kpt #: 321 total cpu time spent up to now is 28.7 secs Computing kpt #: 322 total cpu time spent up to now is 28.8 secs Computing kpt #: 323 total cpu time spent up to now is 28.9 secs Computing kpt #: 324 total cpu time spent up to now is 28.9 secs Computing kpt #: 325 total cpu time spent up to now is 29.0 secs Computing kpt #: 326 total cpu time spent up to now is 29.1 secs Computing kpt #: 327 total cpu time spent up to now is 29.1 secs Computing kpt #: 328 total cpu time spent up to now is 29.2 secs Computing kpt #: 329 total cpu time spent up to now is 29.3 secs Computing kpt #: 330 total cpu time spent up to now is 29.3 secs Computing kpt #: 331 total cpu time spent up to now is 29.4 secs Computing kpt #: 332 total cpu time spent up to now is 29.5 secs Computing kpt #: 333 total cpu time spent up to now is 29.6 secs Computing kpt #: 334 total cpu time spent up to now is 29.6 secs Computing kpt #: 335 total cpu time spent up to now is 29.7 secs Computing kpt #: 336 total cpu time spent up to now is 29.8 secs Computing kpt #: 337 total cpu time spent up to now is 29.9 secs Computing kpt #: 338 total cpu time spent up to now is 29.9 secs Computing kpt #: 339 total cpu time spent up to now is 30.0 secs Computing kpt #: 340 total cpu time spent up to now is 30.1 secs Computing kpt #: 341 total cpu time spent up to now is 30.1 secs Computing kpt #: 342 total cpu time spent up to now is 30.2 secs Computing kpt #: 343 total cpu time spent up to now is 30.3 secs Computing kpt #: 344 total cpu time spent up to now is 30.4 secs Computing kpt #: 345 total cpu time spent up to now is 30.4 secs Computing kpt #: 346 total cpu time spent up to now is 30.5 secs Computing kpt #: 347 total cpu time spent up to now is 30.6 secs Computing kpt #: 348 total cpu time spent up to now is 30.6 secs Computing kpt #: 349 total cpu time spent up to now is 30.7 secs Computing kpt #: 350 total cpu time spent up to now is 30.8 secs Computing kpt #: 351 total cpu time spent up to now is 30.9 secs Computing kpt #: 352 total cpu time spent up to now is 30.9 secs Computing kpt #: 353 total cpu time spent up to now is 31.0 secs Computing kpt #: 354 total cpu time spent up to now is 31.1 secs Computing kpt #: 355 total cpu time spent up to now is 31.1 secs Computing kpt #: 356 total cpu time spent up to now is 31.2 secs Computing kpt #: 357 total cpu time spent up to now is 31.3 secs Computing kpt #: 358 total cpu time spent up to now is 31.3 secs Computing kpt #: 359 total cpu time spent up to now is 31.4 secs Computing kpt #: 360 total cpu time spent up to now is 31.5 secs Computing kpt #: 361 total cpu time spent up to now is 31.5 secs Computing kpt #: 362 total cpu time spent up to now is 31.6 secs Computing kpt #: 363 total cpu time spent up to now is 31.7 secs Computing kpt #: 364 total cpu time spent up to now is 31.7 secs Computing kpt #: 365 total cpu time spent up to now is 31.8 secs Computing kpt #: 366 total cpu time spent up to now is 31.9 secs Computing kpt #: 367 total cpu time spent up to now is 32.0 secs Computing kpt #: 368 total cpu time spent up to now is 32.0 secs Computing kpt #: 369 total cpu time spent up to now is 32.1 secs Computing kpt #: 370 total cpu time spent up to now is 32.2 secs Computing kpt #: 371 total cpu time spent up to now is 32.2 secs Computing kpt #: 372 total cpu time spent up to now is 32.3 secs Computing kpt #: 373 total cpu time spent up to now is 32.4 secs Computing kpt #: 374 total cpu time spent up to now is 32.5 secs Computing kpt #: 375 total cpu time spent up to now is 32.5 secs Computing kpt #: 376 total cpu time spent up to now is 32.6 secs Computing kpt #: 377 total cpu time spent up to now is 32.7 secs Computing kpt #: 378 total cpu time spent up to now is 32.7 secs Computing kpt #: 379 total cpu time spent up to now is 32.8 secs Computing kpt #: 380 total cpu time spent up to now is 32.9 secs Computing kpt #: 381 total cpu time spent up to now is 32.9 secs Computing kpt #: 382 total cpu time spent up to now is 33.0 secs Computing kpt #: 383 total cpu time spent up to now is 33.1 secs Computing kpt #: 384 total cpu time spent up to now is 33.2 secs Computing kpt #: 385 total cpu time spent up to now is 33.2 secs Computing kpt #: 386 total cpu time spent up to now is 33.3 secs Computing kpt #: 387 total cpu time spent up to now is 33.4 secs Computing kpt #: 388 total cpu time spent up to now is 33.4 secs Computing kpt #: 389 total cpu time spent up to now is 33.5 secs Computing kpt #: 390 total cpu time spent up to now is 33.6 secs Computing kpt #: 391 total cpu time spent up to now is 33.7 secs Computing kpt #: 392 total cpu time spent up to now is 33.7 secs Computing kpt #: 393 total cpu time spent up to now is 33.8 secs Computing kpt #: 394 total cpu time spent up to now is 33.9 secs Computing kpt #: 395 total cpu time spent up to now is 33.9 secs Computing kpt #: 396 total cpu time spent up to now is 34.0 secs Computing kpt #: 397 total cpu time spent up to now is 34.1 secs Computing kpt #: 398 total cpu time spent up to now is 34.1 secs Computing kpt #: 399 total cpu time spent up to now is 34.2 secs Computing kpt #: 400 total cpu time spent up to now is 34.3 secs Computing kpt #: 401 total cpu time spent up to now is 34.4 secs Computing kpt #: 402 total cpu time spent up to now is 34.4 secs Computing kpt #: 403 total cpu time spent up to now is 34.5 secs Computing kpt #: 404 total cpu time spent up to now is 34.6 secs Computing kpt #: 405 total cpu time spent up to now is 34.6 secs Computing kpt #: 406 total cpu time spent up to now is 34.7 secs Computing kpt #: 407 total cpu time spent up to now is 34.8 secs Computing kpt #: 408 total cpu time spent up to now is 34.9 secs Computing kpt #: 409 total cpu time spent up to now is 34.9 secs Computing kpt #: 410 total cpu time spent up to now is 35.0 secs Computing kpt #: 411 total cpu time spent up to now is 35.1 secs Computing kpt #: 412 total cpu time spent up to now is 35.2 secs Computing kpt #: 413 total cpu time spent up to now is 35.3 secs Computing kpt #: 414 total cpu time spent up to now is 35.3 secs Computing kpt #: 415 total cpu time spent up to now is 35.4 secs Computing kpt #: 416 total cpu time spent up to now is 35.5 secs Computing kpt #: 417 total cpu time spent up to now is 35.6 secs Computing kpt #: 418 total cpu time spent up to now is 35.6 secs Computing kpt #: 419 total cpu time spent up to now is 35.7 secs Computing kpt #: 420 total cpu time spent up to now is 35.8 secs Computing kpt #: 421 total cpu time spent up to now is 35.9 secs Computing kpt #: 422 total cpu time spent up to now is 36.0 secs Computing kpt #: 423 total cpu time spent up to now is 36.1 secs Computing kpt #: 424 total cpu time spent up to now is 36.2 secs Computing kpt #: 425 total cpu time spent up to now is 36.2 secs ethr = 5.56E-08, avg # of iterations = 10.8 total cpu time spent up to now is 36.2 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1243 PWs) bands (ev): -15.5321 -15.5321 3.3270 3.3270 3.3990 3.3990 3.3990 3.3990 4.6041 4.6041 4.6041 4.6041 5.0460 5.0460 5.3188 5.3188 5.3188 5.3188 6.1880 6.1880 22.2878 22.2878 24.3507 24.3507 24.8237 24.8237 k = 0.0078-0.0045 0.0064 ( 1243 PWs) bands (ev): -15.5320 -15.5320 3.3249 3.3249 3.3949 3.3949 3.3983 3.3983 4.6043 4.6043 4.6059 4.6059 5.0466 5.0466 5.3189 5.3189 5.3217 5.3217 6.1920 6.1920 22.2816 22.2816 24.3033 24.3033 24.7995 24.7995 k = 0.0156-0.0090 0.0128 ( 1243 PWs) bands (ev): -15.5315 -15.5315 3.3177 3.3177 3.3836 3.3836 3.3962 3.3962 4.6047 4.6047 4.6113 4.6113 5.0483 5.0483 5.3194 5.3194 5.3302 5.3302 6.2042 6.2042 22.2630 22.2630 24.1904 24.1904 24.6889 24.6889 k = 0.0234-0.0135 0.0191 ( 1243 PWs) bands (ev): -15.5309 -15.5309 3.3033 3.3033 3.3682 3.3682 3.3926 3.3926 4.6055 4.6055 4.6199 4.6199 5.0513 5.0513 5.3203 5.3203 5.3438 5.3438 6.2247 6.2247 22.2330 22.2330 24.0488 24.0488 24.5364 24.5364 k = 0.0312-0.0180 0.0255 ( 1243 PWs) bands (ev): -15.5300 -15.5300 3.2782 3.2782 3.3531 3.3531 3.3876 3.3876 4.6064 4.6064 4.6314 4.6314 5.0553 5.0553 5.3215 5.3215 5.3616 5.3616 6.2537 6.2537 22.1926 22.1926 23.8952 23.8952 24.3745 24.3745 k = 0.0391-0.0226 0.0319 ( 1239 PWs) bands (ev): -15.5288 -15.5288 3.2418 3.2418 3.3401 3.3401 3.3814 3.3814 4.6074 4.6074 4.6454 4.6454 5.0606 5.0606 5.3230 5.3230 5.3827 5.3827 6.2913 6.2913 22.1433 22.1433 23.7363 23.7363 24.2104 24.2104 k = 0.0469-0.0271 0.0383 ( 1239 PWs) bands (ev): -15.5273 -15.5273 3.1964 3.1964 3.3286 3.3286 3.3739 3.3739 4.6085 4.6085 4.6612 4.6612 5.0670 5.0670 5.3250 5.3250 5.4055 5.4055 6.3376 6.3376 22.0867 22.0867 23.5754 23.5754 24.0465 24.0465 k = 0.0547-0.0316 0.0447 ( 1239 PWs) bands (ev): -15.5256 -15.5256 3.1444 3.1444 3.3174 3.3174 3.3654 3.3654 4.6094 4.6094 4.6787 4.6787 5.0746 5.0746 5.3274 5.3274 5.4292 5.4292 6.3925 6.3925 22.0240 22.0240 23.4138 23.4138 23.8839 23.8839 k = 0.0625-0.0361 0.0510 ( 1235 PWs) bands (ev): -15.5237 -15.5237 3.0876 3.0876 3.3060 3.3060 3.3558 3.3558 4.6102 4.6102 4.6976 4.6976 5.0833 5.0833 5.3303 5.3303 5.4531 5.4531 6.4560 6.4560 21.9566 21.9566 23.2525 23.2525 23.7232 23.7232 k = 0.0703-0.0406 0.0574 ( 1227 PWs) bands (ev): -15.5215 -15.5215 3.0275 3.0275 3.2940 3.2940 3.3453 3.3453 4.6106 4.6106 4.7176 4.7176 5.0931 5.0931 5.3338 5.3338 5.4766 5.4766 6.5275 6.5275 21.8856 21.8856 23.0919 23.0919 23.5646 23.5646 k = 0.0781-0.0451 0.0638 ( 1227 PWs) bands (ev): -15.5191 -15.5191 2.9650 2.9650 3.2815 3.2815 3.3341 3.3341 4.6105 4.6105 4.7384 4.7384 5.1037 5.1037 5.3377 5.3377 5.4990 5.4990 6.6066 6.6066 21.8121 21.8121 22.9322 22.9322 23.4084 23.4084 k = 0.0859-0.0496 0.0702 ( 1227 PWs) bands (ev): -15.5165 -15.5165 2.9011 2.9011 3.2686 3.2686 3.3221 3.3221 4.6098 4.6098 4.7599 4.7599 5.1152 5.1152 5.3423 5.3423 5.5202 5.5202 6.6926 6.6926 21.7368 21.7368 22.7734 22.7734 23.2548 23.2548 k = 0.0938-0.0541 0.0765 ( 1219 PWs) bands (ev): -15.5137 -15.5137 2.8366 2.8366 3.2551 3.2551 3.3096 3.3096 4.6087 4.6087 4.7823 4.7823 5.1277 5.1277 5.3477 5.3477 5.5402 5.5402 6.7848 6.7848 21.6604 21.6604 22.6154 22.6154 23.1038 23.1038 k = 0.1016-0.0586 0.0829 ( 1219 PWs) bands (ev): -15.5107 -15.5107 2.7719 2.7719 3.2413 3.2413 3.2967 3.2967 4.6067 4.6067 4.8049 4.8049 5.1405 5.1405 5.3538 5.3538 5.5589 5.5589 6.8826 6.8826 21.5836 21.5836 22.4578 22.4578 22.9556 22.9556 k = 0.1094-0.0631 0.0893 ( 1219 PWs) bands (ev): -15.5075 -15.5075 2.7076 2.7076 3.2272 3.2272 3.2833 3.2833 4.6041 4.6041 4.8279 4.8279 5.1537 5.1537 5.3607 5.3607 5.5765 5.5765 6.9851 6.9851 21.5067 21.5067 22.2999 22.2999 22.8102 22.8102 k = 0.1172-0.0677 0.0957 ( 1219 PWs) bands (ev): -15.5042 -15.5042 2.6442 2.6442 3.2130 3.2130 3.2698 3.2698 4.6007 4.6007 4.8511 4.8511 5.1672 5.1672 5.3686 5.3686 5.5930 5.5930 7.0918 7.0918 21.4302 21.4302 22.1409 22.1409 22.6677 22.6677 k = 0.1250-0.0722 0.1021 ( 1211 PWs) bands (ev): -15.5007 -15.5007 2.5819 2.5819 3.1986 3.1986 3.2561 3.2561 4.5966 4.5966 4.8746 4.8746 5.1809 5.1809 5.3777 5.3777 5.6087 5.6087 7.2021 7.2021 21.3543 21.3543 21.9793 21.9793 22.5281 22.5281 k = 0.1328-0.0767 0.1084 ( 1211 PWs) bands (ev): -15.4970 -15.4970 2.5211 2.5211 3.1843 3.1843 3.2423 3.2423 4.5918 4.5918 4.8981 4.8981 5.1944 5.1944 5.3877 5.3877 5.6235 5.6235 7.3154 7.3154 21.2794 21.2794 21.8133 21.8133 22.3916 22.3916 k = 0.1406-0.0812 0.1148 ( 1207 PWs) bands (ev): -15.4933 -15.4933 2.4621 2.4621 3.1700 3.1700 3.2286 3.2286 4.5862 4.5862 4.9215 4.9215 5.2075 5.2075 5.3988 5.3988 5.6377 5.6377 7.4313 7.4313 21.2056 21.2056 21.6405 21.6405 22.2297 22.2297 k = 0.1484-0.0857 0.1212 ( 1207 PWs) bands (ev): -15.4894 -15.4894 2.4051 2.4051 3.1558 3.1558 3.2149 3.2149 4.5798 4.5798 4.9447 4.9447 5.2203 5.2203 5.4110 5.4110 5.6509 5.6509 7.5493 7.5493 21.1330 21.1330 21.4585 21.4585 22.0359 22.0359 k = 0.1562-0.0902 0.1276 ( 1215 PWs) bands (ev): -15.4854 -15.4854 2.3503 2.3503 3.1418 3.1418 3.2014 3.2014 4.5728 4.5728 4.9674 4.9674 5.2324 5.2324 5.4242 5.4242 5.6633 5.6633 7.6689 7.6689 21.0619 21.0619 21.2658 21.2658 21.8551 21.8551 k = 0.1641-0.0947 0.1340 ( 1215 PWs) bands (ev): -15.4814 -15.4814 2.2978 2.2978 3.1282 3.1282 3.1881 3.1881 4.5651 4.5651 4.9900 4.9900 5.2441 5.2441 5.4385 5.4385 5.6753 5.6753 7.7899 7.7899 20.9923 20.9923 21.0622 21.0622 21.6879 21.6879 k = 0.1719-0.0992 0.1403 ( 1203 PWs) bands (ev): -15.4773 -15.4773 2.2477 2.2477 3.1149 3.1149 3.1753 3.1753 4.5570 4.5570 5.0123 5.0123 5.2554 5.2554 5.4541 5.4541 5.6867 5.6867 7.9120 7.9120 20.8492 20.8492 20.9244 20.9244 21.5336 21.5336 k = 0.1797-0.1037 0.1467 ( 1203 PWs) bands (ev): -15.4731 -15.4731 2.2003 2.2003 3.1020 3.1020 3.1626 3.1626 4.5482 4.5482 5.0339 5.0339 5.2660 5.2660 5.4702 5.4702 5.6974 5.6974 8.0348 8.0348 20.6290 20.6290 20.8581 20.8581 21.3904 21.3904 k = 0.1875-0.1083 0.1531 ( 1203 PWs) bands (ev): -15.4689 -15.4689 2.1556 2.1556 3.0894 3.0894 3.1504 3.1504 4.5388 4.5388 5.0549 5.0549 5.2760 5.2760 5.4869 5.4869 5.7075 5.7075 8.1581 8.1581 20.4037 20.4037 20.7935 20.7935 21.2566 21.2566 k = 0.1953-0.1128 0.1595 ( 1199 PWs) bands (ev): -15.4646 -15.4646 2.1137 2.1137 3.0773 3.0773 3.1386 3.1386 4.5292 4.5292 5.0752 5.0752 5.2855 5.2855 5.5042 5.5042 5.7170 5.7170 8.2818 8.2818 20.1752 20.1752 20.7307 20.7308 21.1305 21.1305 k = 0.2031-0.1173 0.1659 ( 1199 PWs) bands (ev): -15.4604 -15.4604 2.0746 2.0746 3.0657 3.0657 3.1272 3.1272 4.5189 4.5189 5.0947 5.0947 5.2946 5.2946 5.5218 5.5218 5.7257 5.7257 8.4054 8.4054 19.9452 19.9452 20.6698 20.6698 21.0110 21.0110 k = 0.2109-0.1218 0.1722 ( 1207 PWs) bands (ev): -15.4562 -15.4562 2.0384 2.0384 3.0546 3.0546 3.1163 3.1163 4.5081 4.5081 5.1131 5.1131 5.3033 5.3033 5.5393 5.5393 5.7337 5.7337 8.5290 8.5290 19.7147 19.7147 20.6106 20.6106 20.8974 20.8974 k = 0.2188-0.1263 0.1786 ( 1207 PWs) bands (ev): -15.4519 -15.4519 2.0052 2.0052 3.0441 3.0441 3.1059 3.1059 4.4971 4.4971 5.1308 5.1308 5.3117 5.3117 5.5571 5.5571 5.7411 5.7411 8.6523 8.6523 19.4845 19.4845 20.5532 20.5532 20.7889 20.7889 k = 0.2266-0.1308 0.1850 ( 1199 PWs) bands (ev): -15.4477 -15.4477 1.9750 1.9750 3.0341 3.0341 3.0961 3.0961 4.4858 4.4858 5.1477 5.1477 5.3201 5.3201 5.5750 5.5750 5.7478 5.7478 8.7753 8.7753 19.2555 19.2555 20.4977 20.4977 20.6851 20.6851 k = 0.2344-0.1353 0.1914 ( 1198 PWs) bands (ev): -15.4436 -15.4436 1.9477 1.9477 3.0247 3.0247 3.0867 3.0867 4.4742 4.4742 5.1633 5.1633 5.3280 5.3280 5.5925 5.5925 5.7537 5.7537 8.8976 8.8976 19.0281 19.0281 20.4441 20.4441 20.5857 20.5857 k = 0.2422-0.1398 0.1977 ( 1198 PWs) bands (ev): -15.4395 -15.4395 1.9234 1.9234 3.0158 3.0158 3.0779 3.0779 4.4624 4.4624 5.1778 5.1778 5.3358 5.3358 5.6098 5.6098 5.7587 5.7587 9.0193 9.0193 18.8027 18.8027 20.3922 20.3922 20.4906 20.4906 k = 0.2500-0.1443 0.2041 ( 1198 PWs) bands (ev): -15.4354 -15.4354 1.9021 1.9021 3.0075 3.0075 3.0697 3.0697 4.4505 4.4505 5.1911 5.1911 5.3433 5.3433 5.6266 5.6266 5.7630 5.7630 9.1403 9.1403 18.5797 18.5797 20.3422 20.3422 20.3994 20.3994 k = 0.2578-0.1488 0.2105 ( 1198 PWs) bands (ev): -15.4315 -15.4315 1.8837 1.8837 2.9997 2.9997 3.0620 3.0620 4.4384 4.4384 5.2032 5.2032 5.3507 5.3507 5.6430 5.6430 5.7664 5.7664 9.2604 9.2604 18.3593 18.3593 20.2940 20.2940 20.3121 20.3121 k = 0.2656-0.1534 0.2169 ( 1198 PWs) bands (ev): -15.4276 -15.4276 1.8683 1.8683 2.9926 2.9926 3.0548 3.0548 4.4263 4.4263 5.2140 5.2140 5.3579 5.3579 5.6588 5.6588 5.7690 5.7690 9.3797 9.3797 18.1419 18.1419 20.2285 20.2285 20.2475 20.2475 k = 0.2734-0.1579 0.2233 ( 1206 PWs) bands (ev): -15.4239 -15.4239 1.8555 1.8555 2.9860 2.9860 3.0483 3.0483 4.4141 4.4141 5.2232 5.2232 5.3650 5.3650 5.6740 5.6740 5.7705 5.7705 9.4979 9.4979 17.9276 17.9276 20.1486 20.1486 20.2029 20.2029 k = 0.2812-0.1624 0.2296 ( 1206 PWs) bands (ev): -15.4202 -15.4202 1.8458 1.8458 2.9800 2.9800 3.0422 3.0422 4.4019 4.4019 5.2311 5.2311 5.3719 5.3719 5.6886 5.6886 5.7714 5.7714 9.6152 9.6152 17.7166 17.7166 20.0722 20.0722 20.1600 20.1600 k = 0.2891-0.1669 0.2360 ( 1206 PWs) bands (ev): -15.4166 -15.4166 1.8388 1.8388 2.9745 2.9745 3.0367 3.0367 4.3895 4.3895 5.2377 5.2377 5.3786 5.3786 5.7026 5.7026 5.7717 5.7717 9.7314 9.7314 17.5092 17.5092 19.9993 19.9993 20.1188 20.1188 k = 0.2969-0.1714 0.2424 ( 1214 PWs) bands (ev): -15.4132 -15.4132 1.8344 1.8344 2.9695 2.9695 3.0317 3.0317 4.3774 4.3774 5.2426 5.2426 5.3850 5.3850 5.7158 5.7158 5.7710 5.7710 9.8465 9.8465 17.3053 17.3053 19.9298 19.9298 20.0793 20.0793 k = 0.3047-0.1759 0.2488 ( 1214 PWs) bands (ev): -15.4098 -15.4098 1.8326 1.8326 2.9651 2.9651 3.0272 3.0272 4.3654 4.3654 5.2461 5.2461 5.3915 5.3915 5.7284 5.7284 5.7696 5.7696 9.9606 9.9606 17.1051 17.1051 19.8637 19.8637 20.0415 20.0415 k = 0.3125-0.1804 0.2552 ( 1214 PWs) bands (ev): -15.4066 -15.4066 1.8333 1.8333 2.9612 2.9612 3.0232 3.0232 4.3537 4.3537 5.2480 5.2480 5.3978 5.3978 5.7403 5.7403 5.7675 5.7675 10.0736 10.0736 16.9087 16.9087 19.8008 19.8008 20.0054 20.0054 k = 0.3203-0.1849 0.2615 ( 1218 PWs) bands (ev): -15.4035 -15.4035 1.8362 1.8362 2.9577 2.9577 3.0196 3.0196 4.3421 4.3421 5.2482 5.2482 5.4039 5.4039 5.7516 5.7516 5.7647 5.7647 10.1854 10.1854 16.7163 16.7163 19.7411 19.7411 19.9708 19.9708 k = 0.3281-0.1894 0.2679 ( 1218 PWs) bands (ev): -15.4006 -15.4006 1.8414 1.8414 2.9547 2.9547 3.0165 3.0165 4.3307 4.3307 5.2469 5.2469 5.4098 5.4098 5.7615 5.7615 5.7621 5.7621 10.2962 10.2962 16.5278 16.5278 19.6846 19.6846 19.9378 19.9378 k = 0.3359-0.1940 0.2743 ( 1218 PWs) bands (ev): -15.3978 -15.3978 1.8487 1.8487 2.9522 2.9522 3.0139 3.0139 4.3196 4.3196 5.2441 5.2441 5.4155 5.4155 5.7579 5.7579 5.7719 5.7719 10.4060 10.4060 16.3434 16.3434 19.6311 19.6311 19.9062 19.9062 k = 0.3438-0.1985 0.2807 ( 1218 PWs) bands (ev): -15.3951 -15.3951 1.8579 1.8579 2.9500 2.9500 3.0116 3.0116 4.3088 4.3088 5.2396 5.2396 5.4210 5.4210 5.7539 5.7539 5.7810 5.7810 10.5146 10.5146 16.1632 16.1632 19.5807 19.5807 19.8758 19.8758 k = 0.3516-0.2030 0.2870 ( 1218 PWs) bands (ev): -15.3926 -15.3926 1.8688 1.8688 2.9482 2.9482 3.0096 3.0096 4.2984 4.2984 5.2337 5.2337 5.4263 5.4263 5.7497 5.7497 5.7895 5.7895 10.6222 10.6222 15.9871 15.9871 19.5332 19.5332 19.8462 19.8462 k = 0.3594-0.2075 0.2934 ( 1206 PWs) bands (ev): -15.3901 -15.3901 1.8813 1.8813 2.9468 2.9468 3.0081 3.0081 4.2883 4.2883 5.2265 5.2265 5.4316 5.4316 5.7454 5.7454 5.7976 5.7976 10.7287 10.7287 15.8153 15.8153 19.4886 19.4886 19.8165 19.8165 k = 0.3672-0.2120 0.2998 ( 1206 PWs) bands (ev): -15.3879 -15.3879 1.8952 1.8952 2.9456 2.9456 3.0068 3.0068 4.2786 4.2786 5.2177 5.2177 5.4364 5.4364 5.7408 5.7408 5.8048 5.8048 10.8341 10.8341 15.6478 15.6478 19.4468 19.4468 19.7851 19.7851 k = 0.3750-0.2165 0.3062 ( 1202 PWs) bands (ev): -15.3858 -15.3858 1.9101 1.9101 2.9448 2.9448 3.0058 3.0058 4.2693 4.2693 5.2077 5.2077 5.4411 5.4411 5.7363 5.7363 5.8115 5.8115 10.9383 10.9383 15.4848 15.4848 19.4078 19.4078 19.7519 19.7519 k = 0.3828-0.2210 0.3126 ( 1202 PWs) bands (ev): -15.3838 -15.3838 1.9260 1.9260 2.9442 2.9442 3.0051 3.0051 4.2604 4.2604 5.1965 5.1965 5.4455 5.4455 5.7317 5.7317 5.8174 5.8174 11.0414 11.0414 15.3263 15.3263 19.3716 19.3716 19.7186 19.7186 k = 0.3906-0.2255 0.3189 ( 1202 PWs) bands (ev): -15.3819 -15.3819 1.9426 1.9426 2.9438 2.9438 3.0045 3.0045 4.2519 4.2519 5.1844 5.1844 5.4496 5.4496 5.7272 5.7272 5.8228 5.8228 11.1433 11.1433 15.1724 15.1724 19.3379 19.3379 19.6868 19.6868 k = 0.3984-0.2300 0.3253 ( 1202 PWs) bands (ev): -15.3802 -15.3802 1.9596 1.9596 2.9436 2.9436 3.0042 3.0042 4.2440 4.2440 5.1715 5.1715 5.4534 5.4534 5.7228 5.7228 5.8277 5.8277 11.2438 11.2438 15.0233 15.0233 19.3069 19.3069 19.6569 19.6569 k = 0.4062-0.2345 0.3317 ( 1198 PWs) bands (ev): -15.3787 -15.3787 1.9768 1.9768 2.9436 2.9436 3.0040 3.0040 4.2366 4.2366 5.1582 5.1582 5.4570 5.4570 5.7188 5.7188 5.8322 5.8322 11.3427 11.3427 14.8793 14.8793 19.2784 19.2784 19.6293 19.6293 k = 0.4141-0.2391 0.3381 ( 1198 PWs) bands (ev): -15.3772 -15.3772 1.9940 1.9940 2.9437 2.9437 3.0040 3.0040 4.2297 4.2297 5.1446 5.1446 5.4603 5.4603 5.7148 5.7148 5.8361 5.8361 11.4399 11.4399 14.7406 14.7406 19.2525 19.2525 19.6040 19.6040 k = 0.4219-0.2436 0.3445 ( 1198 PWs) bands (ev): -15.3759 -15.3759 2.0108 2.0108 2.9439 2.9439 3.0041 3.0041 4.2233 4.2233 5.1309 5.1309 5.4633 5.4633 5.7112 5.7112 5.8395 5.8395 11.5348 11.5348 14.6076 14.6076 19.2289 19.2289 19.5810 19.5810 k = 0.4297-0.2481 0.3508 ( 1198 PWs) bands (ev): -15.3748 -15.3748 2.0271 2.0271 2.9442 2.9442 3.0042 3.0042 4.2175 4.2175 5.1174 5.1174 5.4660 5.4660 5.7078 5.7078 5.8426 5.8426 11.6272 11.6272 14.4807 14.4807 19.2078 19.2078 19.5602 19.5602 k = 0.4375-0.2526 0.3572 ( 1190 PWs) bands (ev): -15.3737 -15.3737 2.0425 2.0425 2.9445 2.9445 3.0044 3.0044 4.2125 4.2125 5.1045 5.1045 5.4686 5.4686 5.7048 5.7048 5.8453 5.8453 11.7163 11.7163 14.3607 14.3607 19.1889 19.1889 19.5418 19.5418 k = 0.4453-0.2571 0.3636 ( 1190 PWs) bands (ev): -15.3728 -15.3728 2.0568 2.0568 2.9448 2.9448 3.0046 3.0046 4.2078 4.2078 5.0923 5.0923 5.4707 5.4707 5.7020 5.7020 5.8475 5.8475 11.8013 11.8013 14.2484 14.2484 19.1725 19.1725 19.5256 19.5256 k = 0.4531-0.2616 0.3700 ( 1190 PWs) bands (ev): -15.3720 -15.3720 2.0697 2.0697 2.9452 2.9452 3.0049 3.0049 4.2038 4.2038 5.0811 5.0811 5.4726 5.4726 5.6996 5.6996 5.8495 5.8495 11.8810 11.8810 14.1450 14.1450 19.1582 19.1582 19.5117 19.5117 k = 0.4609-0.2661 0.3764 ( 1202 PWs) bands (ev): -15.3714 -15.3714 2.0811 2.0811 2.9455 2.9455 3.0051 3.0051 4.1999 4.1999 5.0710 5.0710 5.4740 5.4740 5.6974 5.6974 5.8509 5.8509 11.9540 11.9540 14.0519 14.0519 19.1462 19.1462 19.4999 19.4999 k = 0.4688-0.2706 0.3827 ( 1202 PWs) bands (ev): -15.3708 -15.3708 2.0907 2.0907 2.9458 2.9458 3.0053 3.0053 4.1970 4.1970 5.0626 5.0626 5.4753 5.4753 5.6957 5.6957 5.8522 5.8522 12.0186 12.0186 13.9710 13.9710 19.1365 19.1365 19.4903 19.4903 k = 0.4766-0.2751 0.3891 ( 1202 PWs) bands (ev): -15.3704 -15.3704 2.0983 2.0983 2.9460 2.9460 3.0055 3.0055 4.1948 4.1948 5.0558 5.0558 5.4763 5.4763 5.6944 5.6944 5.8532 5.8532 12.0724 12.0724 13.9043 13.9043 19.1289 19.1289 19.4828 19.4828 k = 0.4844-0.2797 0.3955 ( 1194 PWs) bands (ev): -15.3701 -15.3701 2.1039 2.1039 2.9462 2.9462 3.0057 3.0057 4.1934 4.1934 5.0509 5.0509 5.4771 5.4771 5.6937 5.6937 5.8541 5.8541 12.1132 12.1132 13.8544 13.8544 19.1235 19.1235 19.4775 19.4775 k = 0.4922-0.2842 0.4019 ( 1186 PWs) bands (ev): -15.3699 -15.3699 2.1074 2.1074 2.9463 2.9463 3.0057 3.0057 4.1925 4.1925 5.0483 5.0483 5.4775 5.4775 5.6933 5.6933 5.8546 5.8546 12.1388 12.1388 13.8233 13.8233 19.1203 19.1203 19.4744 19.4744 k = 0.5000-0.2887 0.4082 ( 1186 PWs) bands (ev): -15.3699 -15.3699 2.1086 2.1086 2.9463 2.9463 3.0058 3.0058 4.1922 4.1922 5.0473 5.0473 5.4777 5.4777 5.6931 5.6931 5.8547 5.8547 12.1476 12.1476 13.8127 13.8127 19.1192 19.1192 19.4733 19.4733 k = 0.5000-0.2887 0.4082 ( 1186 PWs) bands (ev): -15.3699 -15.3699 2.1086 2.1086 2.9463 2.9463 3.0058 3.0058 4.1922 4.1922 5.0473 5.0473 5.4777 5.4777 5.6931 5.6931 5.8547 5.8547 12.1476 12.1476 13.8127 13.8127 19.1192 19.1192 19.4733 19.4733 k = 0.5000-0.2797 0.4146 ( 1186 PWs) bands (ev): -15.3698 -15.3698 2.1087 2.1087 2.9444 2.9444 3.0035 3.0035 4.1942 4.1942 5.0480 5.0480 5.4792 5.4792 5.6932 5.6932 5.8548 5.8548 12.1492 12.1492 13.8140 13.8140 19.0882 19.0882 19.4120 19.4120 k = 0.5000-0.2706 0.4210 ( 1184 PWs) bands (ev): -15.3697 -15.3697 2.1092 2.1092 2.9387 2.9387 2.9967 2.9967 4.2003 4.2003 5.0503 5.0503 5.4839 5.4839 5.6936 5.6936 5.8553 5.8553 12.1541 12.1541 13.8179 13.8179 18.9999 18.9999 19.3466 19.3466 k = 0.5000-0.2616 0.4274 ( 1184 PWs) bands (ev): -15.3695 -15.3695 2.1101 2.1101 2.9290 2.9290 2.9859 2.9859 4.2103 4.2103 5.0538 5.0538 5.4915 5.4915 5.6941 5.6941 5.8561 5.8561 12.1623 12.1623 13.8243 13.8243 18.8746 18.8746 19.3014 19.3014 k = 0.5000-0.2526 0.4338 ( 1192 PWs) bands (ev): -15.3693 -15.3693 2.1113 2.1113 2.9153 2.9153 2.9715 2.9715 4.2237 4.2237 5.0582 5.0582 5.5017 5.5017 5.6950 5.6950 5.8572 5.8572 12.1738 12.1738 13.8332 13.8332 18.7328 18.7328 19.2628 19.2628 k = 0.5000-0.2436 0.4401 ( 1192 PWs) bands (ev): -15.3690 -15.3690 2.1129 2.1129 2.8975 2.8975 2.9544 2.9544 4.2407 4.2407 5.0635 5.0635 5.5142 5.5142 5.6967 5.6967 5.8590 5.8590 12.1884 12.1884 13.8448 13.8448 18.5844 18.5844 19.2233 19.2233 k = 0.5000-0.2345 0.4465 ( 1196 PWs) bands (ev): -15.3686 -15.3686 2.1147 2.1147 2.8754 2.8754 2.9353 2.9353 4.2608 4.2608 5.0690 5.0690 5.5281 5.5281 5.6991 5.6991 5.8616 5.8616 12.2062 12.2062 13.8589 13.8589 18.4339 18.4339 19.1798 19.1798 k = 0.5000-0.2255 0.4529 ( 1196 PWs) bands (ev): -15.3681 -15.3681 2.1171 2.1171 2.8494 2.8494 2.9147 2.9147 4.2837 4.2837 5.0748 5.0748 5.5427 5.5427 5.7029 5.7029 5.8654 5.8654 12.2271 12.2271 13.8756 13.8756 18.2832 18.2832 19.1315 19.1315 k = 0.5000-0.2165 0.4593 ( 1196 PWs) bands (ev): -15.3676 -15.3676 2.1198 2.1198 2.8198 2.8198 2.8931 2.8931 4.3092 4.3092 5.0806 5.0806 5.5567 5.5567 5.7084 5.7084 5.8707 5.8707 12.2511 12.2511 13.8950 13.8950 18.1332 18.1332 19.0781 19.0781 k = 0.5000-0.2075 0.4657 ( 1196 PWs) bands (ev): -15.3670 -15.3670 2.1228 2.1228 2.7872 2.7872 2.8706 2.8706 4.3367 4.3367 5.0862 5.0862 5.5690 5.5690 5.7157 5.7157 5.8781 5.8781 12.2779 12.2779 13.9169 13.9169 17.9844 17.9844 19.0196 19.0196 k = 0.5000-0.1985 0.4720 ( 1196 PWs) bands (ev): -15.3664 -15.3664 2.1264 2.1264 2.7523 2.7523 2.8474 2.8474 4.3662 4.3662 5.0914 5.0914 5.5785 5.5785 5.7247 5.7247 5.8884 5.8884 12.3076 12.3076 13.9416 13.9416 17.8373 17.8373 18.9565 18.9565 k = 0.5000-0.1894 0.4784 ( 1196 PWs) bands (ev): -15.3657 -15.3657 2.1303 2.1303 2.7158 2.7158 2.8235 2.8235 4.3972 4.3972 5.0961 5.0961 5.5848 5.5848 5.7347 5.7347 5.9022 5.9022 12.3400 12.3400 13.9689 13.9689 17.6920 17.6920 18.8891 18.8891 k = 0.5000-0.1804 0.4848 ( 1200 PWs) bands (ev): -15.3650 -15.3650 2.1347 2.1347 2.6781 2.6781 2.7991 2.7991 4.4295 4.4295 5.1003 5.1003 5.5879 5.5879 5.7445 5.7445 5.9200 5.9200 12.3748 12.3748 13.9989 13.9989 17.5487 17.5487 18.8180 18.8180 k = 0.5000-0.1714 0.4912 ( 1194 PWs) bands (ev): -15.3643 -15.3643 2.1395 2.1395 2.6399 2.6399 2.7742 2.7742 4.4630 4.4630 5.1041 5.1041 5.5884 5.5884 5.7532 5.7532 5.9422 5.9422 12.4120 12.4120 14.0316 14.0316 17.4075 17.4075 18.7437 18.7437 k = 0.5000-0.1624 0.4976 ( 1194 PWs) bands (ev): -15.3635 -15.3635 2.1448 2.1448 2.6016 2.6016 2.7490 2.7490 4.4972 4.4972 5.1074 5.1074 5.5865 5.5865 5.7603 5.7603 5.9680 5.9680 12.4514 12.4514 14.0671 14.0671 17.2685 17.2685 18.6667 18.6667 k = 0.5000-0.1534 0.5039 ( 1192 PWs) bands (ev): -15.3628 -15.3628 2.1506 2.1506 2.5635 2.5635 2.7237 2.7237 4.5320 4.5320 5.1101 5.1101 5.5827 5.5827 5.7659 5.7659 5.9970 5.9970 12.4925 12.4925 14.1053 14.1053 17.1318 17.1318 18.5878 18.5878 k = 0.5000-0.1443 0.5103 ( 1192 PWs) bands (ev): -15.3620 -15.3620 2.1570 2.1570 2.5260 2.5260 2.6983 2.6983 4.5672 4.5672 5.1123 5.1123 5.5774 5.5774 5.7699 5.7699 6.0277 6.0277 12.5353 12.5353 14.1463 14.1463 16.9975 16.9975 18.5075 18.5075 k = 0.5000-0.1353 0.5167 ( 1192 PWs) bands (ev): -15.3612 -15.3612 2.1638 2.1638 2.4895 2.4895 2.6729 2.6729 4.6026 4.6026 5.1141 5.1141 5.5708 5.5708 5.7729 5.7729 6.0595 6.0595 12.5793 12.5793 14.1901 14.1901 16.8656 16.8656 18.4265 18.4265 k = 0.5000-0.1263 0.5231 ( 1188 PWs) bands (ev): -15.3605 -15.3605 2.1713 2.1713 2.4542 2.4542 2.6476 2.6476 4.6381 4.6381 5.1154 5.1154 5.5631 5.5631 5.7751 5.7751 6.0917 6.0917 12.6241 12.6241 14.2367 14.2367 16.7362 16.7362 18.3456 18.3456 k = 0.5000-0.1173 0.5294 ( 1188 PWs) bands (ev): -15.3597 -15.3597 2.1793 2.1793 2.4203 2.4203 2.6226 2.6226 4.6734 4.6734 5.1161 5.1161 5.5544 5.5544 5.7766 5.7766 6.1235 6.1235 12.6694 12.6694 14.2861 14.2861 16.6094 16.6094 18.2654 18.2654 k = 0.5000-0.1083 0.5358 ( 1192 PWs) bands (ev): -15.3590 -15.3590 2.1878 2.1878 2.3882 2.3882 2.5978 2.5978 4.7083 4.7083 5.1162 5.1162 5.5448 5.5448 5.7775 5.7775 6.1544 6.1544 12.7147 12.7147 14.3384 14.3384 16.4851 16.4851 18.1867 18.1867 k = 0.5000-0.0992 0.5422 ( 1192 PWs) bands (ev): -15.3583 -15.3583 2.1970 2.1970 2.3580 2.3580 2.5735 2.5735 4.7428 4.7428 5.1159 5.1159 5.5345 5.5345 5.7782 5.7782 6.1841 6.1841 12.7595 12.7595 14.3935 14.3935 16.3635 16.3635 18.1102 18.1102 k = 0.5000-0.0902 0.5486 ( 1198 PWs) bands (ev): -15.3576 -15.3576 2.2067 2.2067 2.3299 2.3299 2.5495 2.5495 4.7765 4.7765 5.1148 5.1148 5.5235 5.5235 5.7786 5.7786 6.2121 6.2121 12.8033 12.8033 14.4515 14.4515 16.2447 16.2447 18.0368 18.0368 k = 0.5000-0.0812 0.5550 ( 1198 PWs) bands (ev): -15.3570 -15.3570 2.2170 2.2170 2.3041 2.3041 2.5261 2.5261 4.8095 4.8095 5.1131 5.1131 5.5125 5.5125 5.7789 5.7789 6.2381 6.2381 12.8455 12.8455 14.5123 14.5123 16.1286 16.1286 17.9671 17.9671 k = 0.5000-0.0722 0.5613 ( 1198 PWs) bands (ev): -15.3564 -15.3564 2.2279 2.2279 2.2809 2.2809 2.5032 2.5032 4.8414 4.8414 5.1107 5.1107 5.5013 5.5013 5.7791 5.7791 6.2620 6.2620 12.8855 12.8855 14.5759 14.5759 16.0154 16.0154 17.9020 17.9020 k = 0.5000-0.0631 0.5677 ( 1202 PWs) bands (ev): -15.3559 -15.3559 2.2388 2.2388 2.2607 2.2607 2.4809 2.4809 4.8720 4.8720 5.1073 5.1073 5.4902 5.4902 5.7792 5.7792 6.2833 6.2833 12.9227 12.9227 14.6424 14.6424 15.9051 15.9051 17.8423 17.8423 k = 0.5000-0.0541 0.5741 ( 1202 PWs) bands (ev): -15.3554 -15.3554 2.2385 2.2385 2.2551 2.2551 2.4592 2.4592 4.9013 4.9013 5.1028 5.1028 5.4796 5.4796 5.7793 5.7793 6.3023 6.3023 12.9565 12.9565 14.7115 14.7115 15.7979 15.7979 17.7887 17.7887 k = 0.5000-0.0451 0.5805 ( 1200 PWs) bands (ev): -15.3550 -15.3550 2.2242 2.2242 2.2668 2.2668 2.4382 2.4382 4.9290 4.9290 5.0971 5.0971 5.4697 5.4697 5.7793 5.7793 6.3187 6.3187 12.9863 12.9863 14.7832 14.7832 15.6938 15.6938 17.7420 17.7420 k = 0.5000-0.0361 0.5869 ( 1200 PWs) bands (ev): -15.3547 -15.3547 2.2115 2.2115 2.2804 2.2804 2.4178 2.4178 4.9549 4.9549 5.0900 5.0900 5.4609 5.4609 5.7793 5.7793 6.3321 6.3321 13.0115 13.0115 14.8572 14.8572 15.5934 15.5934 17.7027 17.7027 k = 0.5000-0.0271 0.5932 ( 1200 PWs) bands (ev): -15.3544 -15.3544 2.2015 2.2015 2.2949 2.2949 2.3982 2.3982 4.9788 4.9788 5.0812 5.0812 5.4536 5.4536 5.7793 5.7793 6.3426 6.3426 13.0317 13.0317 14.9329 14.9329 15.4971 15.4971 17.6715 17.6715 k = 0.5000-0.0180 0.5996 ( 1204 PWs) bands (ev): -15.3543 -15.3543 2.1942 2.1942 2.3102 2.3102 2.3792 2.3792 5.0001 5.0001 5.0708 5.0708 5.4480 5.4480 5.7792 5.7792 6.3501 6.3501 13.0465 13.0465 15.0085 15.0085 15.4067 15.4067 17.6489 17.6489 k = 0.5000-0.0090 0.6060 ( 1208 PWs) bands (ev): -15.3542 -15.3542 2.1899 2.1899 2.3259 2.3259 2.3612 2.3612 5.0181 5.0181 5.0595 5.0595 5.4445 5.4445 5.7791 5.7791 6.3546 6.3546 13.0554 13.0554 15.0780 15.0780 15.3283 15.3283 17.6351 17.6351 k = 0.5000-0.0000 0.6124 ( 1216 PWs) bands (ev): -15.3541 -15.3541 2.1884 2.1884 2.3391 2.3391 2.3473 2.3473 5.0275 5.0275 5.0521 5.0521 5.4431 5.4431 5.7790 5.7790 6.3560 6.3560 13.0585 13.0585 15.1141 15.1141 15.2893 15.2893 17.6305 17.6305 k = 0.5000-0.0000 0.6124 ( 1216 PWs) bands (ev): -15.3541 -15.3541 2.1884 2.1884 2.3391 2.3391 2.3473 2.3473 5.0275 5.0275 5.0521 5.0521 5.4431 5.4431 5.7790 5.7790 6.3560 6.3560 13.0585 13.0585 15.1141 15.1141 15.2893 15.2893 17.6305 17.6305 k = 0.4946 0.0094 0.6124 ( 1216 PWs) bands (ev): -15.3542 -15.3542 2.1881 2.1881 2.3308 2.3308 2.3560 2.3560 5.0221 5.0221 5.0568 5.0568 5.4441 5.4441 5.7790 5.7790 6.3556 6.3556 13.0565 13.0565 15.0948 15.0948 15.3078 15.3078 17.6369 17.6369 k = 0.4891 0.0188 0.6124 ( 1200 PWs) bands (ev): -15.3542 -15.3542 2.1875 2.1875 2.3200 2.3200 2.3681 2.3681 5.0112 5.0112 5.0662 5.0662 5.4476 5.4476 5.7794 5.7794 6.3545 6.3545 13.0511 13.0511 15.0531 15.0531 15.3462 15.3462 17.6568 17.6568 k = 0.4837 0.0282 0.6124 ( 1200 PWs) bands (ev): -15.3543 -15.3543 2.1867 2.1867 2.3093 2.3093 2.3804 2.3804 4.9979 4.9979 5.0762 5.0762 5.4528 5.4528 5.7794 5.7794 6.3524 6.3524 13.0430 13.0430 15.0049 15.0049 15.3870 15.3870 17.6906 17.6906 k = 0.4783 0.0377 0.6124 ( 1196 PWs) bands (ev): -15.3544 -15.3544 2.1858 2.1858 2.2992 2.2992 2.3927 2.3927 4.9835 4.9835 5.0864 5.0864 5.4598 5.4598 5.7796 5.7796 6.3496 6.3496 13.0327 13.0327 14.9557 14.9557 15.4239 15.4239 17.7386 17.7386 k = 0.4728 0.0471 0.6124 ( 1196 PWs) bands (ev): -15.3546 -15.3546 2.1847 2.1847 2.2895 2.2895 2.4047 2.4047 4.9681 4.9681 5.0965 5.0965 5.4685 5.4685 5.7796 5.7796 6.3459 6.3459 13.0208 13.0208 14.9074 14.9074 15.4546 15.4546 17.8004 17.8004 k = 0.4674 0.0565 0.6124 ( 1197 PWs) bands (ev): -15.3548 -15.3548 2.1837 2.1837 2.2802 2.2802 2.4163 2.4163 4.9522 4.9522 5.1066 5.1066 5.4786 5.4786 5.7796 5.7796 6.3415 6.3415 13.0077 13.0077 14.8608 14.8608 15.4783 15.4783 17.8754 17.8754 k = 0.4620 0.0659 0.6124 ( 1197 PWs) bands (ev): -15.3550 -15.3550 2.1827 2.1827 2.2715 2.2715 2.4275 2.4275 4.9359 4.9359 5.1167 5.1167 5.4901 5.4901 5.7795 5.7795 6.3364 6.3364 12.9937 12.9937 14.8162 14.8162 15.4953 15.4953 17.9623 17.9623 k = 0.4565 0.0753 0.6124 ( 1195 PWs) bands (ev): -15.3552 -15.3552 2.1817 2.1817 2.2633 2.2633 2.4384 2.4384 4.9195 4.9195 5.1267 5.1267 5.5026 5.5026 5.7794 5.7794 6.3307 6.3307 12.9792 12.9792 14.7740 14.7740 15.5061 15.5061 18.0598 18.0598 k = 0.4511 0.0847 0.6124 ( 1195 PWs) bands (ev): -15.3554 -15.3554 2.1808 2.1808 2.2556 2.2556 2.4487 2.4487 4.9030 4.9030 5.1366 5.1366 5.5159 5.5159 5.7791 5.7791 6.3245 6.3245 12.9644 12.9644 14.7342 14.7342 15.5116 15.5116 18.1662 18.1662 k = 0.4457 0.0941 0.6124 ( 1197 PWs) bands (ev): -15.3556 -15.3556 2.1798 2.1798 2.2484 2.2484 2.4584 2.4584 4.8868 4.8868 5.1463 5.1463 5.5299 5.5299 5.7786 5.7786 6.3177 6.3177 12.9497 12.9497 14.6969 14.6969 15.5126 15.5126 18.2796 18.2796 k = 0.4402 0.1035 0.6124 ( 1197 PWs) bands (ev): -15.3559 -15.3559 2.1789 2.1789 2.2417 2.2417 2.4677 2.4677 4.8710 4.8710 5.1558 5.1558 5.5444 5.5444 5.7779 5.7779 6.3107 6.3107 12.9352 12.9352 14.6622 14.6622 15.5102 15.5102 18.3984 18.3984 k = 0.4348 0.1130 0.6124 ( 1197 PWs) bands (ev): -15.3561 -15.3561 2.1780 2.1780 2.2356 2.2356 2.4763 2.4763 4.8557 4.8557 5.1650 5.1650 5.5592 5.5592 5.7771 5.7771 6.3033 6.3033 12.9211 12.9211 14.6302 14.6302 15.5053 15.5053 18.5207 18.5207 k = 0.4293 0.1224 0.6124 ( 1197 PWs) bands (ev): -15.3563 -15.3563 2.1771 2.1771 2.2299 2.2299 2.4843 2.4843 4.8412 4.8412 5.1738 5.1738 5.5741 5.5741 5.7760 5.7760 6.2958 6.2958 12.9076 12.9076 14.6008 14.6008 15.4986 15.4986 18.6446 18.6446 k = 0.4239 0.1318 0.6124 ( 1193 PWs) bands (ev): -15.3565 -15.3565 2.1763 2.1763 2.2249 2.2249 2.4917 2.4917 4.8277 4.8277 5.1822 5.1822 5.5891 5.5891 5.7746 5.7746 6.2883 6.2883 12.8948 12.8948 14.5741 14.5741 15.4908 15.4908 18.7681 18.7681 k = 0.4185 0.1412 0.6124 ( 1193 PWs) bands (ev): -15.3567 -15.3567 2.1755 2.1755 2.2203 2.2203 2.4984 2.4984 4.8151 4.8151 5.1898 5.1898 5.6037 5.6037 5.7729 5.7729 6.2809 6.2809 12.8830 12.8830 14.5502 14.5502 15.4825 15.4825 18.8892 18.8892 k = 0.4130 0.1506 0.6124 ( 1193 PWs) bands (ev): -15.3569 -15.3569 2.1748 2.1748 2.2162 2.2162 2.5044 2.5044 4.8037 4.8037 5.1969 5.1969 5.6178 5.6178 5.7709 5.7709 6.2738 6.2738 12.8723 12.8723 14.5290 14.5290 15.4742 15.4742 19.0057 19.0057 k = 0.4076 0.1600 0.6124 ( 1191 PWs) bands (ev): -15.3571 -15.3571 2.1742 2.1742 2.2127 2.2127 2.5097 2.5097 4.7937 4.7937 5.2031 5.2031 5.6313 5.6313 5.7687 5.7687 6.2672 6.2672 12.8627 12.8627 14.5106 14.5106 15.4663 15.4663 19.1151 19.1151 k = 0.4022 0.1694 0.6124 ( 1191 PWs) bands (ev): -15.3572 -15.3572 2.1737 2.1737 2.2097 2.2097 2.5143 2.5143 4.7849 4.7849 5.2085 5.2085 5.6438 5.6438 5.7661 5.7661 6.2612 6.2612 12.8544 12.8544 14.4950 14.4950 15.4591 15.4591 19.2149 19.2149 k = 0.3967 0.1789 0.6124 ( 1194 PWs) bands (ev): -15.3573 -15.3573 2.1732 2.1732 2.2072 2.2072 2.5180 2.5180 4.7776 4.7776 5.2130 5.2130 5.6550 5.6550 5.7631 5.7631 6.2560 6.2560 12.8475 12.8475 14.4823 14.4823 15.4529 15.4529 19.3021 19.3021 k = 0.3913 0.1883 0.6124 ( 1194 PWs) bands (ev): -15.3574 -15.3574 2.1728 2.1728 2.2053 2.2053 2.5209 2.5209 4.7719 4.7719 5.2165 5.2165 5.6646 5.6646 5.7603 5.7603 6.2517 6.2517 12.8420 12.8420 14.4723 14.4723 15.4479 15.4479 19.3741 19.3741 k = 0.3859 0.1977 0.6124 ( 1194 PWs) bands (ev): -15.3575 -15.3575 2.1726 2.1726 2.2039 2.2039 2.5230 2.5230 4.7678 4.7678 5.2191 5.2191 5.6721 5.6721 5.7578 5.7578 6.2485 6.2485 12.8381 12.8381 14.4652 14.4652 15.4442 15.4442 19.4279 19.4279 k = 0.3804 0.2071 0.6124 ( 1202 PWs) bands (ev): -15.3575 -15.3575 2.1724 2.1724 2.2031 2.2031 2.5242 2.5242 4.7652 4.7652 5.2205 5.2205 5.6768 5.6768 5.7559 5.7559 6.2464 6.2464 12.8357 12.8357 14.4609 14.4609 15.4419 15.4419 19.4613 19.4613 k = 0.3750 0.2165 0.6124 ( 1202 PWs) bands (ev): -15.3575 -15.3575 2.1723 2.1723 2.2028 2.2028 2.5246 2.5246 4.7644 4.7644 5.2210 5.2210 5.6785 5.6785 5.7553 5.7553 6.2457 6.2457 12.8349 12.8349 14.4595 14.4595 15.4412 15.4412 19.4726 19.4726 k = 0.3750 0.2165 0.6124 ( 1202 PWs) bands (ev): -15.3575 -15.3575 2.1723 2.1723 2.2028 2.2028 2.5246 2.5246 4.7644 4.7644 5.2210 5.2210 5.6785 5.6785 5.7553 5.7553 6.2457 6.2457 12.8349 12.8349 14.4595 14.4595 15.4412 15.4412 19.4726 19.4726 k = 0.3695 0.2133 0.6034 ( 1202 PWs) bands (ev): -15.3571 -15.3571 2.1300 2.1300 2.2119 2.2119 2.4999 2.4999 4.7968 4.7968 5.2245 5.2245 5.6744 5.6744 5.7603 5.7603 6.2842 6.2842 12.8711 12.8711 14.5159 14.5159 15.2970 15.2970 19.4928 19.4928 k = 0.3640 0.2101 0.5944 ( 1196 PWs) bands (ev): -15.3566 -15.3566 2.0888 2.0888 2.2215 2.2215 2.4759 2.4759 4.8288 4.8288 5.2272 5.2272 5.6698 5.6698 5.7653 5.7653 6.3226 6.3226 12.9006 12.9006 14.5733 14.5733 15.1647 15.1647 19.5148 19.5148 k = 0.3585 0.2070 0.5854 ( 1196 PWs) bands (ev): -15.3563 -15.3563 2.0490 2.0490 2.2315 2.2315 2.4528 2.4528 4.8598 4.8598 5.2290 5.2290 5.6647 5.6647 5.7700 5.7700 6.3602 6.3602 12.9211 12.9211 14.6302 14.6302 15.0483 15.0483 19.5385 19.5385 k = 0.3529 0.2038 0.5764 ( 1200 PWs) bands (ev): -15.3561 -15.3561 2.0106 2.0106 2.2420 2.2420 2.4306 2.4306 4.8902 4.8902 5.2299 5.2299 5.6591 5.6591 5.7744 5.7744 6.3969 6.3969 12.9297 12.9297 14.6818 14.6818 14.9555 14.9555 19.5640 19.5640 k = 0.3474 0.2006 0.5673 ( 1196 PWs) bands (ev): -15.3560 -15.3560 1.9737 1.9737 2.2530 2.2530 2.4094 2.4094 4.9198 4.9198 5.2301 5.2301 5.6534 5.6534 5.7787 5.7787 6.4328 6.4328 12.9234 12.9234 14.7133 14.7133 14.9042 14.9042 19.5915 19.5915 k = 0.3419 0.1974 0.5583 ( 1196 PWs) bands (ev): -15.3560 -15.3560 1.9385 1.9385 2.2645 2.2645 2.3893 2.3893 4.9480 4.9480 5.2298 5.2298 5.6474 5.6474 5.7826 5.7826 6.4675 6.4675 12.8995 12.8995 14.7068 14.7068 14.9149 14.9149 19.6210 19.6210 k = 0.3364 0.1942 0.5493 ( 1196 PWs) bands (ev): -15.3561 -15.3561 1.9049 1.9049 2.2765 2.2765 2.3703 2.3703 4.9748 4.9748 5.2289 5.2289 5.6412 5.6412 5.7860 5.7860 6.5008 6.5008 12.8563 12.8563 14.6855 14.6855 14.9664 14.9664 19.6527 19.6527 k = 0.3309 0.1910 0.5403 ( 1196 PWs) bands (ev): -15.3564 -15.3564 1.8732 1.8732 2.2889 2.2889 2.3525 2.3525 5.0000 5.0000 5.2276 5.2276 5.6349 5.6349 5.7891 5.7891 6.5326 6.5326 12.7934 12.7934 14.6752 14.6752 15.0334 15.0334 19.6865 19.6865 k = 0.3254 0.1879 0.5313 ( 1196 PWs) bands (ev): -15.3568 -15.3568 1.8434 1.8434 2.3015 2.3015 2.3363 2.3363 5.0233 5.0233 5.2262 5.2262 5.6285 5.6285 5.7917 5.7917 6.5628 6.5628 12.7120 12.7120 14.6832 14.6832 15.1074 15.1074 19.7227 19.7227 k = 0.3199 0.1847 0.5223 ( 1196 PWs) bands (ev): -15.3573 -15.3573 1.8155 1.8155 2.3117 2.3117 2.3243 2.3243 5.0443 5.0443 5.2249 5.2249 5.6222 5.6222 5.7937 5.7937 6.5913 6.5913 12.6141 12.6141 14.7099 14.7099 15.1860 15.1860 19.7613 19.7613 k = 0.3143 0.1815 0.5133 ( 1196 PWs) bands (ev): -15.3580 -15.3580 1.7897 1.7897 2.3042 2.3042 2.3318 2.3318 5.0626 5.0626 5.2239 5.2239 5.6159 5.6159 5.7952 5.7952 6.6178 6.6178 12.5026 12.5026 14.7537 14.7537 15.2681 15.2681 19.8024 19.8024 k = 0.3088 0.1783 0.5043 ( 1196 PWs) bands (ev): -15.3589 -15.3589 1.7659 1.7659 2.2922 2.2922 2.3458 2.3458 5.0779 5.0779 5.2236 5.2236 5.6098 5.6098 5.7962 5.7962 6.6423 6.6423 12.3803 12.3803 14.8122 14.8122 15.3533 15.3533 19.8460 19.8460 k = 0.3033 0.1751 0.4953 ( 1200 PWs) bands (ev): -15.3599 -15.3599 1.7444 1.7444 2.2810 2.2810 2.3607 2.3607 5.0898 5.0898 5.2242 5.2242 5.6037 5.6037 5.7965 5.7965 6.6647 6.6647 12.2494 12.2494 14.8834 14.8834 15.4414 15.4414 19.8923 19.8923 k = 0.2978 0.1719 0.4863 ( 1201 PWs) bands (ev): -15.3611 -15.3611 1.7251 1.7251 2.2711 2.2711 2.3763 2.3763 5.0979 5.0979 5.2259 5.2259 5.5980 5.5980 5.7963 5.7963 6.6849 6.6849 12.1123 12.1123 14.9653 14.9653 15.5324 15.5324 19.9413 19.9413 k = 0.2923 0.1687 0.4773 ( 1193 PWs) bands (ev): -15.3624 -15.3624 1.7080 1.7080 2.2627 2.2627 2.3925 2.3925 5.1026 5.1026 5.2287 5.2287 5.5927 5.5927 5.7955 5.7955 6.7030 6.7030 11.9704 11.9704 15.0564 15.0564 15.6261 15.6261 19.9930 19.9930 k = 0.2868 0.1656 0.4683 ( 1193 PWs) bands (ev): -15.3640 -15.3640 1.6933 1.6933 2.2557 2.2557 2.4092 2.4092 5.1038 5.1038 5.2321 5.2321 5.5876 5.5876 5.7941 5.7941 6.7185 6.7185 11.8252 11.8252 15.1554 15.1554 15.7225 15.7225 20.0477 20.0477 k = 0.2812 0.1624 0.4593 ( 1193 PWs) bands (ev): -15.3657 -15.3657 1.6809 1.6809 2.2502 2.2502 2.4264 2.4264 5.1022 5.1022 5.2356 5.2356 5.5827 5.5827 5.7919 5.7919 6.7315 6.7315 11.6776 11.6776 15.2615 15.2615 15.8215 15.8215 20.1052 20.1052 k = 0.2757 0.1592 0.4503 ( 1197 PWs) bands (ev): -15.3676 -15.3676 1.6708 1.6708 2.2462 2.2462 2.4441 2.4441 5.0983 5.0983 5.2387 5.2387 5.5781 5.5781 5.7891 5.7891 6.7420 6.7420 11.5285 11.5285 15.3739 15.3739 15.9232 15.9232 20.1658 20.1658 k = 0.2702 0.1560 0.4413 ( 1197 PWs) bands (ev): -15.3697 -15.3697 1.6632 1.6632 2.2437 2.2437 2.4624 2.4624 5.0927 5.0927 5.2409 5.2409 5.5738 5.5738 5.7857 5.7857 6.7500 6.7500 11.3785 11.3785 15.4920 15.4920 16.0276 16.0276 20.2293 20.2293 k = 0.2647 0.1528 0.4323 ( 1201 PWs) bands (ev): -15.3719 -15.3719 1.6581 1.6581 2.2427 2.2427 2.4811 2.4811 5.0856 5.0856 5.2419 5.2419 5.5696 5.5696 5.7816 5.7816 6.7553 6.7553 11.2282 11.2282 15.6153 15.6153 16.1346 16.1346 20.2959 20.2959 k = 0.2592 0.1496 0.4233 ( 1201 PWs) bands (ev): -15.3744 -15.3744 1.6554 1.6554 2.2433 2.2433 2.5003 2.5003 5.0775 5.0775 5.2416 5.2416 5.5656 5.5656 5.7768 5.7768 6.7581 6.7581 11.0778 11.0778 15.7435 15.7435 16.2444 16.2444 20.3656 20.3656 k = 0.2537 0.1465 0.4143 ( 1201 PWs) bands (ev): -15.3770 -15.3770 1.6552 1.6552 2.2455 2.2455 2.5200 2.5200 5.0685 5.0685 5.2398 5.2398 5.5616 5.5616 5.7713 5.7713 6.7582 6.7582 10.9277 10.9277 15.8762 15.8762 16.3568 16.3568 20.4384 20.4384 k = 0.2482 0.1433 0.4052 ( 1197 PWs) bands (ev): -15.3798 -15.3798 1.6575 1.6575 2.2492 2.2492 2.5402 2.5402 5.0589 5.0589 5.2367 5.2367 5.5574 5.5574 5.7651 5.7651 6.7557 6.7557 10.7782 10.7782 16.0133 16.0133 16.4721 16.4721 20.5143 20.5143 k = 0.2426 0.1401 0.3962 ( 1197 PWs) bands (ev): -15.3828 -15.3828 1.6624 1.6624 2.2545 2.2545 2.5607 2.5607 5.0487 5.0487 5.2321 5.2321 5.5530 5.5530 5.7582 5.7582 6.7505 6.7505 10.6295 10.6295 16.1543 16.1543 16.5902 16.5902 20.5933 20.5933 k = 0.2371 0.1369 0.3872 ( 1197 PWs) bands (ev): -15.3859 -15.3859 1.6697 1.6697 2.2614 2.2614 2.5817 2.5817 5.0379 5.0379 5.2262 5.2262 5.5483 5.5483 5.7506 5.7506 6.7427 6.7427 10.4818 10.4818 16.2992 16.2992 16.7112 16.7112 20.6755 20.6755 k = 0.2316 0.1337 0.3782 ( 1197 PWs) bands (ev): -15.3892 -15.3892 1.6796 1.6796 2.2698 2.2698 2.6032 2.6032 5.0268 5.0268 5.2191 5.2191 5.5430 5.5430 5.7422 5.7422 6.7322 6.7322 10.3351 10.3351 16.4476 16.4476 16.8353 16.8353 20.7608 20.7608 k = 0.2261 0.1305 0.3692 ( 1195 PWs) bands (ev): -15.3927 -15.3927 1.6920 1.6920 2.2799 2.2799 2.6250 2.6250 5.0153 5.0153 5.2109 5.2109 5.5373 5.5373 5.7332 5.7332 6.7191 6.7191 10.1896 10.1896 16.5993 16.5993 16.9625 16.9625 20.8491 20.8491 k = 0.2206 0.1274 0.3602 ( 1195 PWs) bands (ev): -15.3963 -15.3963 1.7069 1.7069 2.2915 2.2915 2.6471 2.6471 5.0035 5.0035 5.2017 5.2017 5.5308 5.5308 5.7236 5.7236 6.7035 6.7035 10.0454 10.0454 16.7539 16.7539 17.0931 17.0931 20.9406 20.9406 k = 0.2151 0.1242 0.3512 ( 1195 PWs) bands (ev): -15.4001 -15.4001 1.7242 1.7242 2.3046 2.3046 2.6696 2.6696 4.9914 4.9914 5.1915 5.1915 5.5236 5.5236 5.7133 5.7133 6.6853 6.6853 9.9025 9.9025 16.9111 16.9111 17.2274 17.2274 21.0350 21.0350 k = 0.2096 0.1210 0.3422 ( 1207 PWs) bands (ev): -15.4040 -15.4040 1.7441 1.7441 2.3192 2.3192 2.6924 2.6924 4.9790 4.9790 5.1802 5.1802 5.5153 5.5153 5.7023 5.7023 6.6644 6.6644 9.7610 9.7610 17.0704 17.0704 17.3657 17.3657 21.1324 21.1324 k = 0.2040 0.1178 0.3332 ( 1207 PWs) bands (ev): -15.4080 -15.4080 1.7664 1.7664 2.3354 2.3354 2.7155 2.7155 4.9665 4.9665 5.1685 5.1685 5.5065 5.5065 5.6909 5.6909 6.6414 6.6414 9.6210 9.6210 17.2313 17.2313 17.5085 17.5085 21.2327 21.2327 k = 0.1985 0.1146 0.3242 ( 1207 PWs) bands (ev): -15.4122 -15.4122 1.7912 1.7912 2.3531 2.3531 2.7389 2.7389 4.9539 4.9539 5.1561 5.1561 5.4969 5.4969 5.6791 5.6791 6.6160 6.6160 9.4825 9.4825 17.3930 17.3930 17.6564 17.6564 21.3359 21.3359 k = 0.1930 0.1114 0.3152 ( 1203 PWs) bands (ev): -15.4164 -15.4164 1.8184 1.8184 2.3724 2.3724 2.7624 2.7624 4.9413 4.9413 5.1431 5.1431 5.4864 5.4864 5.6668 5.6668 6.5884 6.5884 9.3455 9.3455 17.5549 17.5549 17.8099 17.8099 21.4418 21.4418 k = 0.1875 0.1083 0.3062 ( 1203 PWs) bands (ev): -15.4208 -15.4208 1.8479 1.8479 2.3930 2.3930 2.7862 2.7862 4.9285 4.9285 5.1295 5.1295 5.4750 5.4750 5.6543 5.6543 6.5585 6.5585 9.2101 9.2101 17.7164 17.7164 17.9696 17.9696 21.5504 21.5504 k = 0.1820 0.1051 0.2972 ( 1205 PWs) bands (ev): -15.4252 -15.4252 1.8798 1.8798 2.4151 2.4151 2.8102 2.8102 4.9156 4.9156 5.1154 5.1154 5.4624 5.4624 5.6415 5.6415 6.5265 6.5265 9.0762 9.0762 17.8770 17.8770 18.1357 18.1357 21.6615 21.6615 k = 0.1765 0.1019 0.2882 ( 1201 PWs) bands (ev): -15.4297 -15.4297 1.9140 1.9140 2.4386 2.4386 2.8344 2.8344 4.9028 4.9028 5.1008 5.1008 5.4492 5.4492 5.6287 5.6287 6.4925 6.4925 8.9440 8.9440 18.0367 18.0367 18.3081 18.3081 21.7750 21.7750 k = 0.1710 0.0987 0.2792 ( 1201 PWs) bands (ev): -15.4342 -15.4342 1.9504 1.9504 2.4634 2.4634 2.8586 2.8586 4.8900 4.8900 5.0858 5.0858 5.4350 5.4350 5.6158 5.6158 6.4567 6.4567 8.8134 8.8134 18.1956 18.1956 18.4866 18.4866 21.8908 21.8908 k = 0.1654 0.0955 0.2702 ( 1193 PWs) bands (ev): -15.4388 -15.4388 1.9890 1.9890 2.4898 2.4898 2.8828 2.8828 4.8773 4.8773 5.0706 5.0706 5.4202 5.4202 5.6029 5.6029 6.4191 6.4191 8.6844 8.6844 18.3543 18.3543 18.6706 18.6706 22.0087 22.0087 k = 0.1599 0.0923 0.2612 ( 1201 PWs) bands (ev): -15.4435 -15.4435 2.0297 2.0297 2.5172 2.5172 2.9070 2.9070 4.8643 4.8643 5.0547 5.0547 5.4043 5.4043 5.5900 5.5900 6.3796 6.3796 8.5571 8.5571 18.5129 18.5129 18.8595 18.8595 22.1286 22.1286 k = 0.1544 0.0891 0.2522 ( 1201 PWs) bands (ev): -15.4481 -15.4481 2.0725 2.0725 2.5460 2.5460 2.9312 2.9312 4.8516 4.8516 5.0385 5.0385 5.3879 5.3879 5.5773 5.5773 6.3388 6.3388 8.4315 8.4315 18.6720 18.6720 19.0527 19.0527 22.2503 22.2503 k = 0.1489 0.0860 0.2431 ( 1201 PWs) bands (ev): -15.4528 -15.4528 2.1173 2.1173 2.5759 2.5759 2.9553 2.9553 4.8389 4.8389 5.0221 5.0221 5.3709 5.3709 5.5648 5.5648 6.2965 6.2965 8.3077 8.3077 18.8318 18.8318 19.2498 19.2498 22.3735 22.3735 k = 0.1434 0.0828 0.2341 ( 1213 PWs) bands (ev): -15.4574 -15.4574 2.1639 2.1639 2.6068 2.6068 2.9794 2.9794 4.8260 4.8260 5.0051 5.0051 5.3532 5.3532 5.5522 5.5522 6.2528 6.2528 8.1857 8.1857 18.9925 18.9925 19.4503 19.4503 22.4980 22.4980 k = 0.1379 0.0796 0.2251 ( 1209 PWs) bands (ev): -15.4621 -15.4621 2.2124 2.2124 2.6390 2.6390 3.0033 3.0033 4.8136 4.8136 4.9881 4.9881 5.3355 5.3355 5.5401 5.5401 6.2081 6.2081 8.0655 8.0655 19.1543 19.1543 19.6538 19.6538 22.6236 22.6236 k = 0.1324 0.0764 0.2161 ( 1217 PWs) bands (ev): -15.4667 -15.4667 2.2625 2.2625 2.6721 2.6721 3.0268 3.0268 4.8011 4.8011 4.9706 4.9706 5.3173 5.3173 5.5282 5.5282 6.1621 6.1621 7.9472 7.9472 19.3172 19.3172 19.8600 19.8600 22.7498 22.7498 k = 0.1268 0.0732 0.2071 ( 1217 PWs) bands (ev): -15.4712 -15.4712 2.3143 2.3143 2.7062 2.7062 3.0502 3.0502 4.7889 4.7889 4.9530 4.9530 5.2991 5.2991 5.5165 5.5165 6.1155 6.1155 7.8309 7.8309 19.4811 19.4811 20.0685 20.0685 22.8764 22.8764 k = 0.1213 0.0700 0.1981 ( 1217 PWs) bands (ev): -15.4756 -15.4756 2.3676 2.3676 2.7411 2.7411 3.0733 3.0733 4.7768 4.7768 4.9351 4.9351 5.2810 5.2810 5.5051 5.5051 6.0683 6.0683 7.7167 7.7167 19.6461 19.6461 20.2791 20.2791 23.0029 23.0029 k = 0.1158 0.0669 0.1891 ( 1207 PWs) bands (ev): -15.4800 -15.4800 2.4223 2.4223 2.7768 2.7768 3.0961 3.0961 4.7651 4.7651 4.9173 4.9173 5.2633 5.2633 5.4940 5.4940 6.0208 6.0208 7.6047 7.6047 19.8121 19.8121 20.4915 20.4915 23.1287 23.1287 k = 0.1103 0.0637 0.1801 ( 1209 PWs) bands (ev): -15.4843 -15.4843 2.4781 2.4781 2.8132 2.8132 3.1183 3.1183 4.7534 4.7534 4.8990 4.8990 5.2455 5.2455 5.4829 5.4829 5.9726 5.9726 7.4949 7.4949 19.9787 19.9787 20.7053 20.7053 23.2529 23.2529 k = 0.1048 0.0605 0.1711 ( 1209 PWs) bands (ev): -15.4885 -15.4885 2.5349 2.5349 2.8500 2.8500 3.1401 3.1401 4.7419 4.7419 4.8806 4.8806 5.2281 5.2281 5.4722 5.4722 5.9245 5.9245 7.3876 7.3876 20.1459 20.1459 20.9203 20.9203 23.3746 23.3746 k = 0.0993 0.0573 0.1621 ( 1209 PWs) bands (ev): -15.4925 -15.4925 2.5926 2.5926 2.8873 2.8873 3.1614 3.1614 4.7306 4.7306 4.8620 4.8620 5.2113 5.2113 5.4614 5.4614 5.8765 5.8765 7.2829 7.2829 20.3133 20.3133 21.1360 21.1360 23.4919 23.4919 k = 0.0938 0.0541 0.1531 ( 1213 PWs) bands (ev): -15.4965 -15.4965 2.6509 2.6509 2.9248 2.9248 3.1821 3.1821 4.7196 4.7196 4.8433 4.8433 5.1948 5.1948 5.4509 5.4509 5.8288 5.8288 7.1810 7.1810 20.4805 20.4805 21.3522 21.3522 23.6020 23.6020 k = 0.0882 0.0509 0.1441 ( 1215 PWs) bands (ev): -15.5002 -15.5002 2.7096 2.7096 2.9625 2.9625 3.2020 3.2020 4.7089 4.7089 4.8245 4.8245 5.1790 5.1790 5.4405 5.4405 5.7816 5.7816 7.0821 7.0821 20.6471 20.6471 21.5683 21.5683 23.6998 23.6998 k = 0.0827 0.0478 0.1351 ( 1215 PWs) bands (ev): -15.5038 -15.5038 2.7684 2.7684 3.0001 3.0001 3.2214 3.2214 4.6985 4.6985 4.8058 4.8058 5.1640 5.1640 5.4304 5.4304 5.7351 5.7351 6.9866 6.9866 20.8124 20.8124 21.7841 21.7841 23.7771 23.7771 k = 0.0772 0.0446 0.1261 ( 1215 PWs) bands (ev): -15.5073 -15.5073 2.8271 2.8271 3.0374 3.0374 3.2399 3.2399 4.6884 4.6884 4.7872 4.7872 5.1497 5.1497 5.4203 5.4203 5.6897 5.6897 6.8945 6.8945 20.9756 20.9756 21.9989 21.9989 23.8268 23.8268 k = 0.0717 0.0414 0.1171 ( 1219 PWs) bands (ev): -15.5105 -15.5105 2.8853 2.8853 3.0743 3.0743 3.2577 3.2577 4.6785 4.6785 4.7686 4.7686 5.1362 5.1362 5.4103 5.4103 5.6455 5.6455 6.8064 6.8064 21.1358 21.1358 22.2122 22.2122 23.8521 23.8521 k = 0.0662 0.0382 0.1081 ( 1219 PWs) bands (ev): -15.5136 -15.5136 2.9425 2.9425 3.1105 3.1105 3.2746 3.2746 4.6692 4.6692 4.7502 4.7502 5.1235 5.1235 5.4005 5.4005 5.6030 5.6030 6.7225 6.7225 21.2917 21.2917 22.4232 22.4232 23.8657 23.8657 k = 0.0607 0.0350 0.0991 ( 1227 PWs) bands (ev): -15.5164 -15.5164 2.9984 2.9984 3.1457 3.1457 3.2906 3.2906 4.6600 4.6600 4.7320 4.7320 5.1116 5.1116 5.3907 5.3907 5.5621 5.5621 6.6432 6.6432 21.4418 21.4418 22.6312 22.6312 23.8797 23.8797 k = 0.0551 0.0318 0.0901 ( 1227 PWs) bands (ev): -15.5191 -15.5191 3.0524 3.0524 3.1797 3.1797 3.3058 3.3058 4.6515 4.6515 4.7143 4.7143 5.1007 5.1007 5.3812 5.3812 5.5236 5.5236 6.5689 6.5689 21.5845 21.5845 22.8351 22.8351 23.9020 23.9020 k = 0.0496 0.0287 0.0810 ( 1227 PWs) bands (ev): -15.5215 -15.5215 3.1038 3.1038 3.2124 3.2124 3.3200 3.3200 4.6435 4.6435 4.6971 4.6971 5.0907 5.0907 5.3718 5.3718 5.4876 5.4876 6.5000 6.5000 21.7179 21.7179 23.0336 23.0336 23.9379 23.9379 k = 0.0441 0.0255 0.0720 ( 1231 PWs) bands (ev): -15.5237 -15.5237 3.1518 3.1518 3.2434 3.2434 3.3334 3.3334 4.6360 4.6360 4.6806 4.6806 5.0817 5.0817 5.3626 5.3626 5.4541 5.4541 6.4370 6.4370 21.8398 21.8398 23.2252 23.2252 23.9916 23.9916 k = 0.0386 0.0223 0.0630 ( 1237 PWs) bands (ev): -15.5256 -15.5256 3.1955 3.1955 3.2727 3.2727 3.3459 3.3459 4.6290 4.6290 4.6648 4.6648 5.0735 5.0735 5.3538 5.3538 5.4238 5.4238 6.3804 6.3804 21.9484 21.9484 23.4086 23.4086 24.0660 24.0660 k = 0.0331 0.0191 0.0540 ( 1237 PWs) bands (ev): -15.5273 -15.5273 3.2337 3.2337 3.3002 3.3002 3.3576 3.3576 4.6228 4.6228 4.6503 4.6503 5.0664 5.0664 5.3456 5.3456 5.3969 5.3969 6.3304 6.3304 22.0422 22.0422 23.5828 23.5828 24.1626 24.1626 k = 0.0276 0.0159 0.0450 ( 1243 PWs) bands (ev): -15.5288 -15.5288 3.2652 3.2652 3.3259 3.3259 3.3684 3.3684 4.6173 4.6173 4.6372 4.6372 5.0602 5.0602 5.3381 5.3381 5.3735 5.3735 6.2875 6.2875 22.1203 22.1203 23.7480 23.7480 24.2801 24.2801 k = 0.0221 0.0127 0.0360 ( 1243 PWs) bands (ev): -15.5300 -15.5300 3.2896 3.2896 3.3495 3.3495 3.3782 3.3782 4.6127 4.6127 4.6259 4.6259 5.0552 5.0552 5.3315 5.3315 5.3541 5.3541 6.2520 6.2520 22.1827 22.1827 23.9053 23.9053 24.4142 24.4142 k = 0.0165 0.0096 0.0270 ( 1243 PWs) bands (ev): -15.5309 -15.5309 3.3070 3.3070 3.3699 3.3699 3.3867 3.3867 4.6090 4.6090 4.6166 4.6166 5.0512 5.0512 5.3261 5.3261 5.3388 5.3388 6.2241 6.2241 22.2297 22.2297 24.0549 24.0549 24.5576 24.5576 k = 0.0110 0.0064 0.0180 ( 1243 PWs) bands (ev): -15.5316 -15.5316 3.3184 3.3184 3.3857 3.3857 3.3933 3.3933 4.6063 4.6063 4.6098 4.6098 5.0483 5.0483 5.3221 5.3221 5.3277 5.3277 6.2041 6.2041 22.2624 22.2624 24.1927 24.1927 24.6977 24.6977 k = 0.0055 0.0032 0.0090 ( 1243 PWs) bands (ev): -15.5320 -15.5320 3.3249 3.3249 3.3957 3.3957 3.3976 3.3976 4.6046 4.6046 4.6055 4.6055 5.0466 5.0466 5.3196 5.3196 5.3210 5.3210 6.1920 6.1920 22.2815 22.2815 24.3036 24.3036 24.7988 24.7988 k = 0.0000 0.0000 0.0000 ( 1243 PWs) bands (ev): -15.5321 -15.5321 3.3270 3.3270 3.3990 3.3990 3.3990 3.3990 4.6041 4.6041 4.6041 4.6041 5.0460 5.0460 5.3188 5.3188 5.3188 5.3188 6.1880 6.1880 22.2878 22.2878 24.3507 24.3507 24.8237 24.8237 k = 0.0000 0.0000 0.0000 ( 1243 PWs) bands (ev): -15.5321 -15.5321 3.3270 3.3270 3.3990 3.3990 3.3990 3.3990 4.6041 4.6041 4.6041 4.6041 5.0460 5.0460 5.3188 5.3188 5.3188 5.3188 6.1880 6.1880 22.2878 22.2878 24.3507 24.3507 24.8237 24.8237 k = 0.0089 0.0052 0.0036 ( 1243 PWs) bands (ev): -15.5320 -15.5320 3.3249 3.3249 3.3962 3.3962 3.3972 3.3972 4.6049 4.6049 4.6052 4.6052 5.0466 5.0466 5.3202 5.3202 5.3204 5.3204 6.1919 6.1919 22.2816 22.2816 24.3044 24.3044 24.8042 24.8042 k = 0.0179 0.0103 0.0073 ( 1243 PWs) bands (ev): -15.5316 -15.5316 3.3188 3.3188 3.3876 3.3876 3.3915 3.3915 4.6073 4.6073 4.6086 4.6086 5.0483 5.0483 5.3244 5.3244 5.3253 5.3253 6.2038 6.2038 22.2626 22.2626 24.1957 24.1957 24.7518 24.7518 k = 0.0268 0.0155 0.0109 ( 1243 PWs) bands (ev): -15.5309 -15.5309 3.3083 3.3083 3.3740 3.3740 3.3822 3.3822 4.6113 4.6113 4.6142 4.6142 5.0511 5.0511 5.3314 5.3314 5.3333 5.3333 6.2233 6.2233 22.2295 22.2295 24.0624 24.0624 24.6450 24.6450 k = 0.0357 0.0206 0.0146 ( 1243 PWs) bands (ev): -15.5300 -15.5300 3.2930 3.2930 3.3561 3.3561 3.3694 3.3694 4.6167 4.6167 4.6217 4.6217 5.0549 5.0549 5.3412 5.3412 5.3445 5.3445 6.2504 6.2504 22.1806 22.1806 23.9239 23.9239 24.5211 24.5211 k = 0.0446 0.0258 0.0182 ( 1242 PWs) bands (ev): -15.5288 -15.5288 3.2723 3.2723 3.3351 3.3351 3.3534 3.3534 4.6234 4.6234 4.6311 4.6311 5.0599 5.0599 5.3537 5.3537 5.3587 5.3587 6.2848 6.2848 22.1136 22.1136 23.7902 23.7902 24.3979 24.3979 k = 0.0536 0.0309 0.0219 ( 1239 PWs) bands (ev): -15.5274 -15.5274 3.2457 3.2457 3.3122 3.3122 3.3343 3.3343 4.6313 4.6313 4.6421 4.6421 5.0657 5.0657 5.3690 5.3690 5.3759 5.3759 6.3260 6.3260 22.0265 22.0265 23.6672 23.6672 24.2765 24.2765 k = 0.0625 0.0361 0.0255 ( 1239 PWs) bands (ev): -15.5257 -15.5257 3.2131 3.2131 3.2883 3.2883 3.3125 3.3125 4.6401 4.6401 4.6544 4.6544 5.0724 5.0724 5.3867 5.3867 5.3957 5.3957 6.3737 6.3737 21.9181 21.9181 23.5582 23.5582 24.1577 24.1577 k = 0.0714 0.0412 0.0292 ( 1239 PWs) bands (ev): -15.5238 -15.5238 3.1750 3.1750 3.2635 3.2635 3.2883 3.2883 4.6499 4.6499 4.6680 4.6680 5.0799 5.0799 5.4070 5.4070 5.4181 5.4181 6.4275 6.4275 21.7882 21.7882 23.4638 23.4638 24.0423 24.0423 k = 0.0804 0.0464 0.0328 ( 1230 PWs) bands (ev): -15.5216 -15.5216 3.1322 3.1322 3.2379 3.2379 3.2620 3.2620 4.6606 4.6606 4.6826 4.6826 5.0884 5.0884 5.4298 5.4298 5.4432 5.4432 6.4869 6.4869 21.6385 21.6385 23.3821 23.3821 23.9322 23.9322 k = 0.0893 0.0515 0.0365 ( 1224 PWs) bands (ev): -15.5193 -15.5193 3.0856 3.0856 3.2111 3.2111 3.2338 3.2338 4.6719 4.6719 4.6979 4.6979 5.0975 5.0975 5.4548 5.4548 5.4703 5.4703 6.5516 6.5516 21.4713 21.4713 23.3091 23.3091 23.8297 23.8297 k = 0.0982 0.0567 0.0401 ( 1218 PWs) bands (ev): -15.5166 -15.5166 3.0358 3.0358 3.1833 3.1833 3.2040 3.2040 4.6838 4.6838 4.7140 4.7140 5.1074 5.1074 5.4819 5.4819 5.4995 5.4995 6.6212 6.6212 21.2895 21.2895 23.2390 23.2390 23.7384 23.7384 k = 0.1071 0.0619 0.0437 ( 1218 PWs) bands (ev): -15.5138 -15.5138 2.9836 2.9836 3.1545 3.1545 3.1728 3.1728 4.6962 4.6962 4.7304 4.7304 5.1177 5.1177 5.5108 5.5108 5.5305 5.5305 6.6952 6.6952 21.0960 21.0960 23.1656 23.1656 23.6624 23.6624 k = 0.1161 0.0670 0.0474 ( 1215 PWs) bands (ev): -15.5108 -15.5108 2.9293 2.9293 3.1246 3.1246 3.1406 3.1406 4.7092 4.7092 4.7473 4.7473 5.1288 5.1288 5.5416 5.5416 5.5631 5.5631 6.7733 6.7733 20.8933 20.8933 23.0838 23.0838 23.5782 23.5782 k = 0.1250 0.0722 0.0510 ( 1209 PWs) bands (ev): -15.5075 -15.5075 2.8734 2.8734 3.0940 3.0940 3.1074 3.1074 4.7226 4.7226 4.7646 4.7646 5.1405 5.1405 5.5741 5.5741 5.5973 5.5973 6.8552 6.8552 20.6836 20.6836 22.9915 22.9915 23.4550 23.4550 k = 0.1339 0.0773 0.0547 ( 1209 PWs) bands (ev): -15.5041 -15.5041 2.8163 2.8163 3.0626 3.0626 3.0735 3.0735 4.7365 4.7365 4.7820 4.7820 5.1526 5.1526 5.6079 5.6079 5.6327 5.6327 6.9406 6.9406 20.4686 20.4686 22.8895 22.8895 23.3311 23.3311 k = 0.1429 0.0825 0.0583 ( 1209 PWs) bands (ev): -15.5005 -15.5005 2.7583 2.7583 3.0306 3.0306 3.0391 3.0391 4.7507 4.7507 4.7995 4.7995 5.1653 5.1653 5.6430 5.6430 5.6692 5.6692 7.0293 7.0293 20.2496 20.2496 22.7803 22.7803 23.2066 23.2066 k = 0.1518 0.0876 0.0620 ( 1209 PWs) bands (ev): -15.4968 -15.4968 2.6997 2.6997 2.9982 2.9982 3.0043 3.0043 4.7654 4.7654 4.8172 4.8172 5.1785 5.1785 5.6793 5.6793 5.7066 5.7066 7.1209 7.1209 20.0276 20.0276 22.6659 22.6659 23.0819 23.0819 k = 0.1607 0.0928 0.0656 ( 1209 PWs) bands (ev): -15.4929 -15.4929 2.6407 2.6407 2.9655 2.9655 2.9693 2.9693 4.7805 4.7805 4.8350 4.8350 5.1922 5.1922 5.7166 5.7166 5.7448 5.7448 7.2152 7.2152 19.8037 19.8037 22.5482 22.5482 22.9573 22.9573 k = 0.1696 0.0979 0.0693 ( 1209 PWs) bands (ev): -15.4888 -15.4888 2.5816 2.5816 2.9326 2.9326 2.9342 2.9342 4.7960 4.7960 4.8529 4.8529 5.2064 5.2064 5.7546 5.7546 5.7836 5.7836 7.3121 7.3121 19.5784 19.5784 22.4286 22.4286 22.8330 22.8330 k = 0.1786 0.1031 0.0729 ( 1209 PWs) bands (ev): -15.4846 -15.4846 2.5226 2.5226 2.8991 2.8991 2.8996 2.8996 4.8118 4.8118 4.8708 4.8708 5.2210 5.2210 5.7934 5.7934 5.8229 5.8229 7.4114 7.4114 19.3523 19.3523 22.3079 22.3079 22.7092 22.7092 k = 0.1875 0.1083 0.0765 ( 1215 PWs) bands (ev): -15.4803 -15.4803 2.4638 2.4638 2.8641 2.8641 2.8666 2.8666 4.8277 4.8277 4.8888 4.8888 5.2358 5.2358 5.8326 5.8326 5.8625 5.8625 7.5129 7.5129 19.1260 19.1260 22.1870 22.1870 22.5862 22.5862 k = 0.1964 0.1134 0.0802 ( 1215 PWs) bands (ev): -15.4759 -15.4759 2.4054 2.4054 2.8294 2.8294 2.8337 2.8337 4.8441 4.8441 4.9067 4.9067 5.2512 5.2512 5.8722 5.8722 5.9024 5.9024 7.6165 7.6165 18.8997 18.8997 22.0664 22.0664 22.4641 22.4641 k = 0.2054 0.1186 0.0838 ( 1215 PWs) bands (ev): -15.4714 -15.4714 2.3475 2.3475 2.7949 2.7949 2.8011 2.8011 4.8609 4.8609 4.9247 4.9247 5.2670 5.2670 5.9121 5.9121 5.9424 5.9424 7.7221 7.7221 18.6738 18.6738 21.9465 21.9465 22.3432 22.3432 k = 0.2143 0.1237 0.0875 ( 1215 PWs) bands (ev): -15.4668 -15.4668 2.2903 2.2903 2.7609 2.7609 2.7687 2.7687 4.8779 4.8779 4.9427 4.9427 5.2831 5.2831 5.9521 5.9521 5.9823 5.9823 7.8295 7.8295 18.4486 18.4486 21.8276 21.8276 22.2236 22.2236 k = 0.2232 0.1289 0.0911 ( 1203 PWs) bands (ev): -15.4622 -15.4622 2.2339 2.2339 2.7274 2.7274 2.7368 2.7368 4.8953 4.8953 4.9608 4.9608 5.2996 5.2996 5.9924 5.9924 6.0223 6.0223 7.9387 7.9387 18.2243 18.2243 21.7101 21.7101 22.1057 22.1057 k = 0.2321 0.1340 0.0948 ( 1197 PWs) bands (ev): -15.4574 -15.4574 2.1784 2.1784 2.6944 2.6944 2.7053 2.7053 4.9128 4.9128 4.9787 4.9787 5.3162 5.3162 6.0323 6.0323 6.0620 6.0620 8.0496 8.0496 18.0012 18.0012 21.5941 21.5941 21.9895 21.9895 k = 0.2411 0.1392 0.0984 ( 1203 PWs) bands (ev): -15.4527 -15.4527 2.1239 2.1239 2.6620 2.6620 2.6743 2.6743 4.9303 4.9303 4.9963 4.9963 5.3330 5.3330 6.0719 6.0719 6.1011 6.1011 8.1621 8.1621 17.7793 17.7793 21.4800 21.4800 21.8752 21.8752 k = 0.2500 0.1443 0.1021 ( 1203 PWs) bands (ev): -15.4480 -15.4480 2.0706 2.0706 2.6303 2.6303 2.6439 2.6439 4.9480 4.9480 5.0139 5.0139 5.3499 5.3499 6.1111 6.1111 6.1399 6.1399 8.2761 8.2761 17.5589 17.5589 21.3680 21.3680 21.7631 21.7631 k = 0.2589 0.1495 0.1057 ( 1203 PWs) bands (ev): -15.4432 -15.4432 2.0184 2.0184 2.5993 2.5993 2.6141 2.6141 4.9657 4.9657 5.0314 5.0314 5.3670 5.3670 6.1500 6.1500 6.1782 6.1782 8.3916 8.3916 17.3401 17.3401 21.2582 21.2582 21.6532 21.6532 k = 0.2679 0.1546 0.1094 ( 1209 PWs) bands (ev): -15.4385 -15.4385 1.9675 1.9675 2.5690 2.5690 2.5850 2.5850 4.9834 4.9834 5.0484 5.0484 5.3840 5.3840 6.1882 6.1882 6.2158 6.2158 8.5085 8.5085 17.1230 17.1230 21.1508 21.1508 21.5458 21.5458 k = 0.2768 0.1598 0.1130 ( 1209 PWs) bands (ev): -15.4338 -15.4338 1.9179 1.9179 2.5396 2.5396 2.5566 2.5566 5.0011 5.0011 5.0655 5.0655 5.4011 5.4011 6.2259 6.2259 6.2528 6.2528 8.6268 8.6268 16.9078 16.9078 21.0461 21.0461 21.4410 21.4410 k = 0.2857 0.1650 0.1166 ( 1209 PWs) bands (ev): -15.4291 -15.4291 1.8698 1.8698 2.5110 2.5110 2.5291 2.5291 5.0188 5.0188 5.0822 5.0822 5.4182 5.4182 6.2629 6.2629 6.2890 6.2890 8.7464 8.7464 16.6945 16.6945 20.9441 20.9441 21.3390 21.3390 k = 0.2946 0.1701 0.1203 ( 1209 PWs) bands (ev): -15.4245 -15.4245 1.8231 1.8231 2.4834 2.4834 2.5024 2.5024 5.0363 5.0363 5.0987 5.0987 5.4352 5.4352 6.2991 6.2991 6.3244 6.3244 8.8673 8.8673 16.4833 16.4833 20.8450 20.8450 21.2399 21.2399 k = 0.3036 0.1753 0.1239 ( 1206 PWs) bands (ev): -15.4200 -15.4200 1.7781 1.7781 2.4567 2.4567 2.4766 2.4766 5.0538 5.0538 5.1148 5.1148 5.4522 5.4522 6.3344 6.3344 6.3589 6.3589 8.9895 8.9895 16.2742 16.2742 20.7490 20.7490 21.1438 21.1438 k = 0.3125 0.1804 0.1276 ( 1206 PWs) bands (ev): -15.4155 -15.4155 1.7346 1.7346 2.4309 2.4309 2.4517 2.4517 5.0709 5.0709 5.1306 5.1306 5.4688 5.4688 6.3687 6.3687 6.3923 6.3923 9.1130 9.1130 16.0673 16.0673 20.6562 20.6562 21.0510 21.0510 k = 0.3214 0.1856 0.1312 ( 1206 PWs) bands (ev): -15.4111 -15.4111 1.6928 1.6928 2.4062 2.4062 2.4277 2.4277 5.0877 5.0877 5.1459 5.1459 5.4852 5.4852 6.4020 6.4020 6.4247 6.4247 9.2377 9.2377 15.8628 15.8628 20.5667 20.5667 20.9615 20.9615 k = 0.3304 0.1907 0.1349 ( 1194 PWs) bands (ev): -15.4069 -15.4069 1.6528 1.6528 2.3825 2.3825 2.4047 2.4047 5.1043 5.1043 5.1610 5.1610 5.5014 5.5014 6.4345 6.4345 6.4563 6.4563 9.3635 9.3635 15.6606 15.6606 20.4807 20.4807 20.8754 20.8754 k = 0.3393 0.1959 0.1385 ( 1188 PWs) bands (ev): -15.4027 -15.4027 1.6145 1.6145 2.3599 2.3599 2.3828 2.3828 5.1205 5.1205 5.1755 5.1755 5.5172 5.5172 6.4655 6.4655 6.4865 6.4865 9.4905 9.4905 15.4609 15.4609 20.3983 20.3983 20.7929 20.7929 k = 0.3482 0.2010 0.1422 ( 1200 PWs) bands (ev): -15.3988 -15.3988 1.5780 1.5780 2.3383 2.3383 2.3618 2.3618 5.1358 5.1358 5.1890 5.1890 5.5322 5.5322 6.4952 6.4952 6.5152 6.5152 9.6186 9.6186 15.2637 15.2637 20.3197 20.3197 20.7142 20.7142 k = 0.3571 0.2062 0.1458 ( 1188 PWs) bands (ev): -15.3949 -15.3949 1.5434 1.5434 2.3180 2.3180 2.3420 2.3420 5.1510 5.1510 5.2026 5.2026 5.5472 5.5472 6.5237 6.5237 6.5429 6.5429 9.7478 9.7478 15.0691 15.0691 20.2448 20.2448 20.6393 20.6393 k = 0.3661 0.2114 0.1494 ( 1188 PWs) bands (ev): -15.3912 -15.3912 1.5107 1.5107 2.2987 2.2987 2.3233 2.3233 5.1655 5.1655 5.2154 5.2154 5.5614 5.5614 6.5508 6.5508 6.5691 6.5691 9.8780 9.8780 14.8773 14.8773 20.1740 20.1740 20.5683 20.5683 k = 0.3750 0.2165 0.1531 ( 1191 PWs) bands (ev): -15.3878 -15.3878 1.4798 1.4798 2.2805 2.2805 2.3056 2.3056 5.1792 5.1792 5.2275 5.2275 5.5750 5.5750 6.5764 6.5764 6.5939 6.5939 10.0092 10.0092 14.6882 14.6882 20.1071 20.1071 20.5013 20.5013 k = 0.3839 0.2217 0.1567 ( 1191 PWs) bands (ev): -15.3845 -15.3845 1.4510 1.4510 2.2635 2.2635 2.2891 2.2891 5.1923 5.1923 5.2389 5.2389 5.5879 5.5879 6.6005 6.6005 6.6171 6.6171 10.1412 10.1412 14.5022 14.5022 20.0444 20.0444 20.4385 20.4385 k = 0.3929 0.2268 0.1604 ( 1188 PWs) bands (ev): -15.3813 -15.3813 1.4242 1.4242 2.2478 2.2478 2.2737 2.2737 5.2048 5.2048 5.2497 5.2497 5.6002 5.6002 6.6230 6.6230 6.6389 6.6389 10.2740 10.2740 14.3192 14.3192 19.9860 19.9860 20.3800 20.3800 k = 0.4018 0.2320 0.1640 ( 1188 PWs) bands (ev): -15.3785 -15.3785 1.3995 1.3995 2.2332 2.2332 2.2595 2.2595 5.2163 5.2163 5.2597 5.2597 5.6117 5.6117 6.6440 6.6440 6.6591 6.6591 10.4073 10.4073 14.1396 14.1396 19.9319 19.9319 20.3258 20.3258 k = 0.4107 0.2371 0.1677 ( 1185 PWs) bands (ev): -15.3758 -15.3758 1.3768 1.3768 2.2198 2.2198 2.2465 2.2465 5.2272 5.2272 5.2690 5.2690 5.6225 5.6225 6.6633 6.6633 6.6778 6.6778 10.5410 10.5410 13.9635 13.9635 19.8822 19.8822 20.2760 20.2760 k = 0.4196 0.2423 0.1713 ( 1185 PWs) bands (ev): -15.3733 -15.3733 1.3562 1.3562 2.2077 2.2077 2.2347 2.2347 5.2370 5.2370 5.2774 5.2774 5.6323 5.6323 6.6809 6.6809 6.6947 6.6947 10.6747 10.6747 13.7914 13.7914 19.8370 19.8370 20.2307 20.2307 k = 0.4286 0.2474 0.1750 ( 1185 PWs) bands (ev): -15.3711 -15.3711 1.3377 1.3377 2.1968 2.1968 2.2240 2.2240 5.2459 5.2459 5.2850 5.2850 5.6412 5.6412 6.6968 6.6968 6.7100 6.7100 10.8078 10.8078 13.6237 13.6237 19.7964 19.7964 20.1900 20.1900 k = 0.4375 0.2526 0.1786 ( 1191 PWs) bands (ev): -15.3692 -15.3692 1.3213 1.3213 2.1872 2.1872 2.2146 2.2146 5.2538 5.2538 5.2917 5.2917 5.6490 5.6490 6.7108 6.7108 6.7235 6.7235 10.9397 10.9397 13.4613 13.4613 19.7604 19.7604 20.1539 20.1539 k = 0.4464 0.2577 0.1823 ( 1188 PWs) bands (ev): -15.3674 -15.3674 1.3071 1.3071 2.1788 2.1788 2.2065 2.2065 5.2608 5.2608 5.2976 5.2976 5.6560 5.6560 6.7232 6.7232 6.7354 6.7354 11.0693 11.0693 13.3053 13.3053 19.7291 19.7291 20.1225 20.1225 k = 0.4554 0.2629 0.1859 ( 1188 PWs) bands (ev): -15.3660 -15.3660 1.2951 1.2951 2.1717 2.1717 2.1996 2.1996 5.2667 5.2667 5.3027 5.3027 5.6620 5.6620 6.7336 6.7336 6.7455 6.7455 11.1948 11.1948 13.1575 13.1575 19.7025 19.7025 20.0958 20.0958 k = 0.4643 0.2681 0.1895 ( 1188 PWs) bands (ev): -15.3648 -15.3648 1.2852 1.2852 2.1659 2.1659 2.1939 2.1939 5.2717 5.2717 5.3068 5.3068 5.6669 5.6669 6.7422 6.7422 6.7537 6.7537 11.3133 11.3133 13.0205 13.0205 19.6807 19.6807 20.0740 20.0740 k = 0.4732 0.2732 0.1932 ( 1194 PWs) bands (ev): -15.3638 -15.3638 1.2775 1.2775 2.1613 2.1613 2.1894 2.1894 5.2754 5.2754 5.3099 5.3099 5.6707 5.6707 6.7488 6.7488 6.7601 6.7601 11.4204 11.4204 12.8991 12.8991 19.6637 19.6637 20.0569 20.0569 k = 0.4821 0.2784 0.1968 ( 1194 PWs) bands (ev): -15.3632 -15.3632 1.2720 1.2720 2.1581 2.1581 2.1863 2.1863 5.2782 5.2782 5.3122 5.3122 5.6734 5.6734 6.7536 6.7536 6.7647 6.7647 11.5091 11.5091 12.8002 12.8002 19.6515 19.6515 20.0447 20.0447 k = 0.4911 0.2835 0.2005 ( 1194 PWs) bands (ev): -15.3628 -15.3628 1.2687 1.2687 2.1562 2.1562 2.1844 2.1844 5.2798 5.2798 5.3136 5.3136 5.6751 5.6751 6.7565 6.7565 6.7674 6.7674 11.5695 11.5695 12.7336 12.7336 19.6442 19.6442 20.0374 20.0374 k = 0.5000 0.2887 0.2041 ( 1194 PWs) bands (ev): -15.3626 -15.3626 1.2676 1.2676 2.1555 2.1555 2.1837 2.1837 5.2804 5.2804 5.3141 5.3141 5.6757 5.6757 6.7574 6.7574 6.7684 6.7684 11.5913 11.5913 12.7099 12.7099 19.6418 19.6418 20.0349 20.0349 k = 0.5000 0.2887 0.2041 ( 1194 PWs) bands (ev): -15.3626 -15.3626 1.2676 1.2676 2.1555 2.1555 2.1837 2.1837 5.2804 5.2804 5.3141 5.3141 5.6757 5.6757 6.7574 6.7574 6.7684 6.7684 11.5913 11.5913 12.7099 12.7099 19.6418 19.6418 20.0349 20.0349 k = 0.5031 0.2797 0.2092 ( 1194 PWs) bands (ev): -15.3626 -15.3626 1.2684 1.2684 2.1558 2.1558 2.1839 2.1839 5.2801 5.2801 5.3139 5.3139 5.6755 5.6755 6.7562 6.7562 6.7673 6.7673 11.5947 11.5947 12.7099 12.7099 19.6372 19.6372 20.0300 20.0300 k = 0.5062 0.2706 0.2143 ( 1194 PWs) bands (ev): -15.3626 -15.3626 1.2709 1.2709 2.1564 2.1564 2.1846 2.1846 5.2794 5.2794 5.3134 5.3134 5.6750 5.6750 6.7519 6.7519 6.7648 6.7648 11.6050 11.6050 12.7101 12.7101 19.6229 19.6229 20.0159 20.0159 k = 0.5094 0.2616 0.2194 ( 1190 PWs) bands (ev): -15.3625 -15.3625 1.2751 1.2751 2.1576 2.1576 2.1857 2.1857 5.2783 5.2783 5.3126 5.3126 5.6743 5.6743 6.7438 6.7438 6.7619 6.7619 11.6220 11.6220 12.7105 12.7105 19.5973 19.5973 19.9949 19.9949 k = 0.5125 0.2526 0.2245 ( 1186 PWs) bands (ev): -15.3624 -15.3624 1.2810 1.2810 2.1592 2.1592 2.1873 2.1873 5.2766 5.2766 5.3116 5.3116 5.6732 5.6732 6.7316 6.7316 6.7586 6.7586 11.6457 11.6457 12.7109 12.7109 19.5585 19.5585 19.9700 19.9700 k = 0.5156 0.2436 0.2296 ( 1190 PWs) bands (ev): -15.3624 -15.3624 1.2885 1.2885 2.1612 2.1612 2.1892 2.1892 5.2741 5.2741 5.3102 5.3102 5.6718 5.6718 6.7155 6.7155 6.7549 6.7549 11.6760 11.6760 12.7116 12.7116 19.5042 19.5042 19.9448 19.9448 k = 0.5188 0.2345 0.2347 ( 1195 PWs) bands (ev): -15.3623 -15.3623 1.2976 1.2976 2.1635 2.1635 2.1916 2.1916 5.2709 5.2709 5.3088 5.3088 5.6701 5.6701 6.6960 6.6960 6.7505 6.7505 11.7126 11.7126 12.7124 12.7124 19.4335 19.4335 19.9216 19.9216 k = 0.5219 0.2255 0.2398 ( 1195 PWs) bands (ev): -15.3622 -15.3622 1.3083 1.3083 2.1663 2.1663 2.1945 2.1945 5.2670 5.2670 5.3073 5.3073 5.6682 5.6682 6.6733 6.6733 6.7456 6.7456 11.7554 11.7554 12.7133 12.7133 19.3468 19.3468 19.9017 19.9017 k = 0.5250 0.2165 0.2449 ( 1195 PWs) bands (ev): -15.3620 -15.3620 1.3206 1.3206 2.1694 2.1694 2.1978 2.1978 5.2621 5.2621 5.3060 5.3060 5.6662 5.6662 6.6478 6.6478 6.7400 6.7400 11.8041 11.8041 12.7146 12.7146 19.2457 19.2457 19.8849 19.8849 k = 0.5281 0.2075 0.2501 ( 1195 PWs) bands (ev): -15.3619 -15.3619 1.3345 1.3345 2.1728 2.1728 2.2016 2.2016 5.2563 5.2563 5.3047 5.3047 5.6641 5.6641 6.6196 6.6196 6.7337 6.7337 11.8585 11.8585 12.7160 12.7160 19.1321 19.1321 19.8708 19.8708 k = 0.5312 0.1985 0.2552 ( 1193 PWs) bands (ev): -15.3617 -15.3617 1.3498 1.3498 2.1765 2.1765 2.2060 2.2060 5.2497 5.2497 5.3035 5.3035 5.6618 5.6618 6.5890 6.5890 6.7267 6.7267 11.9184 11.9184 12.7178 12.7178 19.0081 19.0081 19.8586 19.8586 k = 0.5344 0.1894 0.2603 ( 1195 PWs) bands (ev): -15.3615 -15.3615 1.3666 1.3666 2.1804 2.1804 2.2108 2.2108 5.2420 5.2420 5.3024 5.3024 5.6595 5.6595 6.5562 6.5562 6.7189 6.7189 11.9833 11.9833 12.7199 12.7199 18.8756 18.8756 19.8478 19.8478 k = 0.5375 0.1804 0.2654 ( 1195 PWs) bands (ev): -15.3613 -15.3613 1.3848 1.3848 2.1845 2.1845 2.2161 2.2161 5.2334 5.2334 5.3013 5.3013 5.6572 5.6572 6.5217 6.5217 6.7105 6.7105 12.0532 12.0532 12.7224 12.7224 18.7361 18.7361 19.8377 19.8377 k = 0.5406 0.1714 0.2705 ( 1199 PWs) bands (ev): -15.3611 -15.3611 1.4043 1.4043 2.1887 2.1887 2.2220 2.2220 5.2238 5.2238 5.3002 5.3002 5.6549 5.6549 6.4853 6.4853 6.7014 6.7014 12.1275 12.1275 12.7253 12.7253 18.5910 18.5910 19.8281 19.8281 k = 0.5437 0.1624 0.2756 ( 1201 PWs) bands (ev): -15.3609 -15.3609 1.4251 1.4251 2.1930 2.1930 2.2283 2.2283 5.2133 5.2133 5.2992 5.2992 5.6527 5.6527 6.4479 6.4479 6.6916 6.6916 12.2061 12.2061 12.7288 12.7288 18.4414 18.4414 19.8186 19.8186 k = 0.5469 0.1534 0.2807 ( 1201 PWs) bands (ev): -15.3606 -15.3606 1.4472 1.4472 2.1974 2.1974 2.2352 2.2352 5.2020 5.2020 5.2982 5.2982 5.6507 5.6507 6.4095 6.4095 6.6812 6.6812 12.2884 12.2884 12.7330 12.7330 18.2882 18.2882 19.8090 19.8090 k = 0.5500 0.1443 0.2858 ( 1195 PWs) bands (ev): -15.3604 -15.3604 1.4704 1.4704 2.2019 2.2019 2.2426 2.2426 5.1900 5.1900 5.2973 5.2973 5.6490 5.6490 6.3704 6.3704 6.6702 6.6702 12.3741 12.3741 12.7382 12.7382 18.1323 18.1323 19.7993 19.7993 k = 0.5531 0.1353 0.2909 ( 1198 PWs) bands (ev): -15.3601 -15.3601 1.4947 1.4947 2.2063 2.2063 2.2505 2.2505 5.1769 5.1769 5.2961 5.2961 5.6472 5.6472 6.3307 6.3307 6.6584 6.6584 12.4622 12.4622 12.7450 12.7450 17.9743 17.9743 19.7892 19.7892 k = 0.5563 0.1263 0.2960 ( 1204 PWs) bands (ev): -15.3599 -15.3599 1.5200 1.5200 2.2107 2.2107 2.2589 2.2589 5.1630 5.1630 5.2949 5.2949 5.6457 5.6457 6.2907 6.2907 6.6461 6.6461 12.5511 12.5511 12.7549 12.7549 17.8149 17.8149 19.7787 19.7787 k = 0.5594 0.1173 0.3011 ( 1202 PWs) bands (ev): -15.3596 -15.3596 1.5463 1.5463 2.2150 2.2150 2.2677 2.2677 5.1486 5.1486 5.2936 5.2936 5.6446 5.6446 6.2509 6.2509 6.6331 6.6331 12.6355 12.6355 12.7730 12.7730 17.6547 17.6547 19.7677 19.7677 k = 0.5625 0.1083 0.3062 ( 1204 PWs) bands (ev): -15.3593 -15.3593 1.5734 1.5734 2.2192 2.2192 2.2770 2.2770 5.1335 5.1335 5.2922 5.2922 5.6437 5.6437 6.2114 6.2114 6.6194 6.6194 12.6990 12.6990 12.8153 12.8153 17.4940 17.4940 19.7562 19.7562 k = 0.5656 0.0992 0.3113 ( 1200 PWs) bands (ev): -15.3591 -15.3591 1.6013 1.6013 2.2232 2.2232 2.2867 2.2867 5.1177 5.1177 5.2907 5.2907 5.6432 5.6432 6.1724 6.1724 6.6053 6.6053 12.7300 12.7300 12.8933 12.8933 17.3334 17.3334 19.7442 19.7442 k = 0.5687 0.0902 0.3164 ( 1200 PWs) bands (ev): -15.3588 -15.3588 1.6299 1.6299 2.2270 2.2270 2.2968 2.2968 5.1013 5.1013 5.2888 5.2888 5.6429 5.6429 6.1342 6.1342 6.5905 6.5905 12.7457 12.7457 12.9896 12.9896 17.1732 17.1732 19.7317 19.7317 k = 0.5719 0.0812 0.3215 ( 1200 PWs) bands (ev): -15.3585 -15.3585 1.6592 1.6592 2.2306 2.2306 2.3073 2.3073 5.0844 5.0844 5.2868 5.2868 5.6430 5.6430 6.0970 6.0970 6.5752 6.5752 12.7570 12.7570 13.0929 13.0929 17.0138 17.0138 19.7186 19.7186 k = 0.5750 0.0722 0.3266 ( 1194 PWs) bands (ev): -15.3583 -15.3583 1.6889 1.6889 2.2339 2.2339 2.3181 2.3181 5.0670 5.0670 5.2846 5.2846 5.6435 5.6435 6.0611 6.0611 6.5593 6.5593 12.7670 12.7670 13.2000 13.2000 16.8557 16.8557 19.7050 19.7050 k = 0.5781 0.0631 0.3317 ( 1194 PWs) bands (ev): -15.3580 -15.3580 1.7191 1.7191 2.2368 2.2368 2.3292 2.3292 5.0491 5.0491 5.2820 5.2820 5.6442 5.6442 6.0266 6.0266 6.5428 6.5428 12.7767 12.7767 13.3096 13.3096 16.6992 16.6992 19.6909 19.6909 k = 0.5813 0.0541 0.3368 ( 1192 PWs) bands (ev): -15.3578 -15.3578 1.7497 1.7497 2.2394 2.2394 2.3407 2.3407 5.0309 5.0309 5.2792 5.2792 5.6453 5.6453 5.9937 5.9937 6.5259 6.5259 12.7864 12.7864 13.4210 13.4210 16.5448 16.5448 19.6764 19.6764 k = 0.5844 0.0451 0.3419 ( 1188 PWs) bands (ev): -15.3576 -15.3576 1.7805 1.7805 2.2415 2.2415 2.3525 2.3525 5.0124 5.0124 5.2760 5.2760 5.6468 5.6468 5.9626 5.9626 6.5085 6.5085 12.7963 12.7963 13.5336 13.5336 16.3930 16.3930 19.6615 19.6615 k = 0.5875 0.0361 0.3470 ( 1190 PWs) bands (ev): -15.3574 -15.3574 1.8115 1.8115 2.2430 2.2430 2.3645 2.3645 4.9935 4.9935 5.2724 5.2724 5.6484 5.6484 5.9334 5.9334 6.4905 6.4905 12.8063 12.8063 13.6469 13.6469 16.2443 16.2443 19.6463 19.6463 k = 0.5906 0.0271 0.3521 ( 1190 PWs) bands (ev): -15.3572 -15.3572 1.8426 1.8426 2.2440 2.2440 2.3768 2.3768 4.9745 4.9745 5.2684 5.2684 5.6503 5.6503 5.9063 5.9063 6.4721 6.4721 12.8165 12.8165 13.7605 13.7605 16.0994 16.0994 19.6308 19.6308 k = 0.5938 0.0180 0.3572 ( 1192 PWs) bands (ev): -15.3571 -15.3571 1.8737 1.8737 2.2442 2.2442 2.3893 2.3893 4.9553 4.9553 5.2641 5.2641 5.6524 5.6524 5.8814 5.8814 6.4532 6.4532 12.8266 12.8266 13.8736 13.8736 15.9592 15.9592 19.6152 19.6152 k = 0.5969 0.0090 0.3623 ( 1190 PWs) bands (ev): -15.3569 -15.3569 1.9048 1.9048 2.2438 2.2438 2.4021 2.4021 4.9361 4.9361 5.2596 5.2596 5.6548 5.6548 5.8588 5.8588 6.4339 6.4339 12.8366 12.8366 13.9854 13.9854 15.8249 15.8249 19.5995 19.5995 k = 0.6000-0.0000 0.3674 ( 1192 PWs) bands (ev): -15.3568 -15.3568 1.9358 1.9358 2.2427 2.2427 2.4151 2.4151 4.9166 4.9166 5.2548 5.2548 5.6574 5.6574 5.8386 5.8386 6.4143 6.4143 12.8461 12.8461 14.0945 14.0945 15.6980 15.6980 19.5839 19.5839 k = 0.6031-0.0090 0.3725 ( 1190 PWs) bands (ev): -15.3568 -15.3568 1.9667 1.9667 2.2407 2.2407 2.4282 2.4282 4.8973 4.8973 5.2500 5.2500 5.6601 5.6601 5.8207 5.8207 6.3942 6.3942 12.8547 12.8547 14.1991 14.1991 15.5809 15.5809 19.5684 19.5684 k = 0.6062-0.0180 0.3776 ( 1192 PWs) bands (ev): -15.3567 -15.3567 1.9973 1.9973 2.2378 2.2378 2.4416 2.4416 4.8779 4.8779 5.2450 5.2450 5.6629 5.6629 5.8050 5.8050 6.3738 6.3738 12.8620 12.8620 14.2962 14.2962 15.4770 15.4770 19.5531 19.5531 k = 0.6094-0.0271 0.3827 ( 1192 PWs) bands (ev): -15.3567 -15.3567 2.0277 2.0277 2.2341 2.2341 2.4551 2.4551 4.8587 4.8587 5.2401 5.2401 5.6657 5.6657 5.7917 5.7917 6.3531 6.3531 12.8674 12.8674 14.3812 14.3812 15.3917 15.3917 19.5382 19.5382 k = 0.6125-0.0361 0.3878 ( 1195 PWs) bands (ev): -15.3568 -15.3568 2.0578 2.0578 2.2293 2.2293 2.4687 2.4687 4.8397 4.8397 5.2353 5.2353 5.6685 5.6685 5.7805 5.7805 6.3320 6.3320 12.8702 12.8702 14.4477 14.4477 15.3321 15.3321 19.5237 19.5237 k = 0.6156-0.0451 0.3929 ( 1193 PWs) bands (ev): -15.3569 -15.3569 2.0875 2.0875 2.2237 2.2237 2.4825 2.4825 4.8208 4.8208 5.2310 5.2310 5.6712 5.6712 5.7714 5.7714 6.3108 6.3108 12.8694 12.8694 14.4885 14.4885 15.3064 15.3064 19.5098 19.5098 k = 0.6188-0.0541 0.3980 ( 1197 PWs) bands (ev): -15.3571 -15.3571 2.1168 2.1168 2.2171 2.2171 2.4964 2.4964 4.8018 4.8018 5.2270 5.2270 5.6738 5.6738 5.7643 5.7643 6.2892 6.2892 12.8641 12.8641 14.5002 14.5002 15.3190 15.3190 19.4965 19.4965 k = 0.6219-0.0631 0.4031 ( 1202 PWs) bands (ev): -15.3573 -15.3573 2.1454 2.1454 2.2097 2.2097 2.5104 2.5104 4.7830 4.7830 5.2236 5.2236 5.6762 5.6762 5.7589 5.7589 6.2675 6.2675 12.8530 12.8530 14.4872 14.4872 15.3669 15.3669 19.4841 19.4841 k = 0.6250-0.0722 0.4082 ( 1202 PWs) bands (ev): -15.3575 -15.3575 2.1723 2.1723 2.2028 2.2028 2.5246 2.5246 4.7644 4.7644 5.2210 5.2210 5.6785 5.6785 5.7553 5.7553 6.2457 6.2457 12.8349 12.8349 14.4595 14.4595 15.4412 15.4412 19.4726 19.4726 k = 0.6250-0.0722 0.4082 ( 1202 PWs) bands (ev): -15.3575 -15.3575 2.1723 2.1723 2.2028 2.2028 2.5246 2.5246 4.7644 4.7644 5.2210 5.2210 5.6785 5.6785 5.7553 5.7553 6.2457 6.2457 12.8349 12.8349 14.4595 14.4595 15.4412 15.4412 19.4726 19.4726 k = 0.6196-0.0690 0.4171 ( 1202 PWs) bands (ev): -15.3575 -15.3575 2.1724 2.1724 2.2031 2.2031 2.5242 2.5242 4.7652 4.7652 5.2205 5.2205 5.6768 5.6768 5.7559 5.7559 6.2464 6.2464 12.8357 12.8357 14.4609 14.4609 15.4419 15.4419 19.4613 19.4613 k = 0.6141-0.0659 0.4260 ( 1194 PWs) bands (ev): -15.3575 -15.3575 2.1726 2.1726 2.2039 2.2039 2.5230 2.5230 4.7678 4.7678 5.2191 5.2191 5.6721 5.6721 5.7578 5.7578 6.2485 6.2485 12.8381 12.8381 14.4652 14.4652 15.4442 15.4442 19.4279 19.4279 k = 0.6087-0.0628 0.4349 ( 1194 PWs) bands (ev): -15.3574 -15.3574 2.1728 2.1728 2.2053 2.2053 2.5209 2.5209 4.7719 4.7719 5.2165 5.2165 5.6646 5.6646 5.7603 5.7603 6.2517 6.2517 12.8420 12.8420 14.4723 14.4723 15.4479 15.4479 19.3741 19.3741 k = 0.6033-0.0596 0.4437 ( 1194 PWs) bands (ev): -15.3573 -15.3573 2.1732 2.1732 2.2072 2.2072 2.5180 2.5180 4.7776 4.7776 5.2130 5.2130 5.6550 5.6550 5.7631 5.7631 6.2560 6.2560 12.8475 12.8475 14.4823 14.4823 15.4529 15.4529 19.3021 19.3021 k = 0.5978-0.0565 0.4526 ( 1191 PWs) bands (ev): -15.3572 -15.3572 2.1737 2.1737 2.2097 2.2097 2.5143 2.5143 4.7849 4.7849 5.2085 5.2085 5.6438 5.6438 5.7661 5.7661 6.2612 6.2612 12.8544 12.8544 14.4950 14.4950 15.4591 15.4591 19.2149 19.2149 k = 0.5924-0.0533 0.4615 ( 1191 PWs) bands (ev): -15.3571 -15.3571 2.1742 2.1742 2.2127 2.2127 2.5097 2.5097 4.7937 4.7937 5.2031 5.2031 5.6313 5.6313 5.7687 5.7687 6.2672 6.2672 12.8627 12.8627 14.5106 14.5106 15.4663 15.4663 19.1151 19.1151 k = 0.5870-0.0502 0.4704 ( 1193 PWs) bands (ev): -15.3569 -15.3569 2.1748 2.1748 2.2162 2.2162 2.5044 2.5044 4.8037 4.8037 5.1969 5.1969 5.6178 5.6178 5.7709 5.7709 6.2738 6.2738 12.8723 12.8723 14.5290 14.5290 15.4742 15.4742 19.0057 19.0057 k = 0.5815-0.0471 0.4792 ( 1193 PWs) bands (ev): -15.3567 -15.3567 2.1755 2.1755 2.2203 2.2203 2.4984 2.4984 4.8151 4.8151 5.1898 5.1898 5.6037 5.6037 5.7729 5.7729 6.2809 6.2809 12.8830 12.8830 14.5502 14.5502 15.4825 15.4825 18.8892 18.8892 k = 0.5761-0.0439 0.4881 ( 1193 PWs) bands (ev): -15.3565 -15.3565 2.1763 2.1763 2.2249 2.2249 2.4917 2.4917 4.8277 4.8277 5.1822 5.1822 5.5891 5.5891 5.7746 5.7746 6.2883 6.2883 12.8948 12.8948 14.5741 14.5741 15.4908 15.4908 18.7681 18.7681 k = 0.5707-0.0408 0.4970 ( 1197 PWs) bands (ev): -15.3563 -15.3563 2.1771 2.1771 2.2299 2.2299 2.4843 2.4843 4.8412 4.8412 5.1738 5.1738 5.5741 5.5741 5.7760 5.7760 6.2958 6.2958 12.9076 12.9076 14.6008 14.6008 15.4986 15.4986 18.6446 18.6446 k = 0.5652-0.0377 0.5059 ( 1197 PWs) bands (ev): -15.3561 -15.3561 2.1780 2.1780 2.2356 2.2356 2.4763 2.4763 4.8557 4.8557 5.1650 5.1650 5.5592 5.5592 5.7771 5.7771 6.3033 6.3033 12.9211 12.9211 14.6302 14.6302 15.5053 15.5053 18.5207 18.5207 k = 0.5598-0.0345 0.5147 ( 1197 PWs) bands (ev): -15.3559 -15.3559 2.1789 2.1789 2.2417 2.2417 2.4677 2.4677 4.8710 4.8710 5.1558 5.1558 5.5444 5.5444 5.7779 5.7779 6.3107 6.3107 12.9352 12.9352 14.6622 14.6622 15.5102 15.5102 18.3984 18.3984 k = 0.5543-0.0314 0.5236 ( 1197 PWs) bands (ev): -15.3556 -15.3556 2.1798 2.1798 2.2484 2.2484 2.4584 2.4584 4.8868 4.8868 5.1463 5.1463 5.5299 5.5299 5.7786 5.7786 6.3177 6.3177 12.9497 12.9497 14.6969 14.6969 15.5126 15.5126 18.2796 18.2796 k = 0.5489-0.0282 0.5325 ( 1195 PWs) bands (ev): -15.3554 -15.3554 2.1808 2.1808 2.2556 2.2556 2.4487 2.4487 4.9030 4.9030 5.1366 5.1366 5.5159 5.5159 5.7791 5.7791 6.3245 6.3245 12.9644 12.9644 14.7342 14.7342 15.5116 15.5116 18.1662 18.1662 k = 0.5435-0.0251 0.5414 ( 1195 PWs) bands (ev): -15.3552 -15.3552 2.1817 2.1817 2.2633 2.2633 2.4384 2.4384 4.9195 4.9195 5.1267 5.1267 5.5026 5.5026 5.7794 5.7794 6.3307 6.3307 12.9792 12.9792 14.7740 14.7740 15.5061 15.5061 18.0598 18.0598 k = 0.5380-0.0220 0.5502 ( 1197 PWs) bands (ev): -15.3550 -15.3550 2.1827 2.1827 2.2715 2.2715 2.4275 2.4275 4.9359 4.9359 5.1167 5.1167 5.4901 5.4901 5.7795 5.7795 6.3364 6.3364 12.9937 12.9937 14.8162 14.8162 15.4953 15.4953 17.9623 17.9623 k = 0.5326-0.0188 0.5591 ( 1197 PWs) bands (ev): -15.3548 -15.3548 2.1837 2.1837 2.2802 2.2802 2.4163 2.4163 4.9522 4.9522 5.1066 5.1066 5.4786 5.4786 5.7796 5.7796 6.3415 6.3415 13.0077 13.0077 14.8608 14.8608 15.4783 15.4783 17.8754 17.8754 k = 0.5272-0.0157 0.5680 ( 1196 PWs) bands (ev): -15.3546 -15.3546 2.1847 2.1847 2.2895 2.2895 2.4047 2.4047 4.9681 4.9681 5.0965 5.0965 5.4685 5.4685 5.7796 5.7796 6.3459 6.3459 13.0208 13.0208 14.9074 14.9074 15.4546 15.4546 17.8004 17.8004 k = 0.5217-0.0126 0.5769 ( 1196 PWs) bands (ev): -15.3544 -15.3544 2.1858 2.1858 2.2992 2.2992 2.3927 2.3927 4.9835 4.9835 5.0864 5.0864 5.4598 5.4598 5.7796 5.7796 6.3496 6.3496 13.0327 13.0327 14.9557 14.9557 15.4239 15.4239 17.7386 17.7386 k = 0.5163-0.0094 0.5857 ( 1200 PWs) bands (ev): -15.3543 -15.3543 2.1867 2.1867 2.3093 2.3093 2.3804 2.3804 4.9979 4.9979 5.0762 5.0762 5.4528 5.4528 5.7794 5.7794 6.3524 6.3524 13.0430 13.0430 15.0049 15.0049 15.3870 15.3870 17.6906 17.6906 k = 0.5109-0.0063 0.5946 ( 1200 PWs) bands (ev): -15.3542 -15.3542 2.1875 2.1875 2.3200 2.3200 2.3681 2.3681 5.0112 5.0112 5.0662 5.0662 5.4476 5.4476 5.7794 5.7794 6.3545 6.3545 13.0511 13.0511 15.0531 15.0531 15.3462 15.3462 17.6568 17.6568 k = 0.5054-0.0031 0.6035 ( 1216 PWs) bands (ev): -15.3542 -15.3542 2.1881 2.1881 2.3308 2.3308 2.3560 2.3560 5.0221 5.0221 5.0568 5.0568 5.4441 5.4441 5.7790 5.7790 6.3556 6.3556 13.0565 13.0565 15.0948 15.0948 15.3078 15.3078 17.6369 17.6369 k = 0.5000-0.0000 0.6124 ( 1216 PWs) bands (ev): -15.3541 -15.3541 2.1884 2.1884 2.3391 2.3391 2.3473 2.3473 5.0275 5.0275 5.0521 5.0521 5.4431 5.4431 5.7790 5.7790 6.3560 6.3560 13.0585 13.0585 15.1141 15.1141 15.2893 15.2893 17.6305 17.6305 k = 0.5000-0.0000 0.6124 ( 1216 PWs) bands (ev): -15.3541 -15.3541 2.1884 2.1884 2.3391 2.3391 2.3473 2.3473 5.0275 5.0275 5.0521 5.0521 5.4431 5.4431 5.7790 5.7790 6.3560 6.3560 13.0585 13.0585 15.1141 15.1141 15.2893 15.2893 17.6305 17.6305 k = 0.5000 0.0063 0.6035 ( 1210 PWs) bands (ev): -15.3541 -15.3541 2.1864 2.1864 2.3392 2.3392 2.3475 2.3475 5.0269 5.0269 5.0537 5.0537 5.4442 5.4442 5.7792 5.7792 6.3567 6.3567 13.0572 13.0572 15.1119 15.1119 15.2877 15.2877 17.6385 17.6385 k = 0.5000 0.0126 0.5946 ( 1204 PWs) bands (ev): -15.3542 -15.3542 2.1805 2.1805 2.3394 2.3394 2.3481 2.3481 5.0253 5.0253 5.0578 5.0578 5.4471 5.4471 5.7795 5.7795 6.3586 6.3586 13.0534 13.0534 15.1028 15.1028 15.2861 15.2861 17.6623 17.6623 k = 0.5000 0.0188 0.5857 ( 1198 PWs) bands (ev): -15.3542 -15.3542 2.1711 2.1711 2.3390 2.3390 2.3495 2.3495 5.0235 5.0235 5.0637 5.0637 5.4520 5.4520 5.7798 5.7798 6.3616 6.3616 13.0473 13.0473 15.0804 15.0804 15.2915 15.2915 17.7007 17.7007 k = 0.5000 0.0251 0.5769 ( 1196 PWs) bands (ev): -15.3543 -15.3543 2.1586 2.1586 2.3379 2.3379 2.3515 2.3515 5.0219 5.0219 5.0706 5.0706 5.4586 5.4586 5.7803 5.7803 6.3658 6.3658 13.0389 13.0389 15.0404 15.0404 15.3097 15.3097 17.7522 17.7522 k = 0.5000 0.0314 0.5680 ( 1196 PWs) bands (ev): -15.3543 -15.3543 2.1433 2.1433 2.3360 2.3360 2.3536 2.3536 5.0209 5.0209 5.0783 5.0783 5.4669 5.4669 5.7810 5.7810 6.3710 6.3710 13.0286 13.0286 14.9833 14.9833 15.3413 15.3413 17.8151 17.8151 k = 0.5000 0.0377 0.5591 ( 1196 PWs) bands (ev): -15.3545 -15.3545 2.1257 2.1257 2.3336 2.3336 2.3556 2.3556 5.0206 5.0206 5.0866 5.0866 5.4769 5.4769 5.7820 5.7820 6.3774 6.3774 13.0167 13.0167 14.9123 14.9123 15.3848 15.3848 17.8875 17.8875 k = 0.5000 0.0439 0.5502 ( 1198 PWs) bands (ev): -15.3546 -15.3546 2.1060 2.1060 2.3306 2.3306 2.3571 2.3571 5.0211 5.0211 5.0955 5.0955 5.4884 5.4884 5.7834 5.7834 6.3847 6.3847 13.0033 13.0033 14.8304 14.8304 15.4385 15.4385 17.9675 17.9675 k = 0.5000 0.0502 0.5414 ( 1198 PWs) bands (ev): -15.3547 -15.3547 2.0846 2.0846 2.3272 2.3272 2.3580 2.3580 5.0225 5.0225 5.1047 5.1047 5.5013 5.5013 5.7855 5.7855 6.3931 6.3931 12.9888 12.9888 14.7401 14.7401 15.5010 15.5010 18.0536 18.0536 k = 0.5000 0.0565 0.5325 ( 1198 PWs) bands (ev): -15.3549 -15.3549 2.0616 2.0616 2.3233 2.3233 2.3582 2.3582 5.0247 5.0247 5.1142 5.1142 5.5152 5.5152 5.7885 5.7885 6.4023 6.4023 12.9736 12.9736 14.6432 14.6432 15.5716 15.5716 18.1443 18.1443 k = 0.5000 0.0628 0.5236 ( 1196 PWs) bands (ev): -15.3551 -15.3551 2.0373 2.0373 2.3192 2.3192 2.3576 2.3576 5.0278 5.0278 5.1240 5.1240 5.5300 5.5300 5.7926 5.7926 6.4124 6.4124 12.9578 12.9578 14.5411 14.5411 15.6496 15.6496 18.2382 18.2382 k = 0.5000 0.0690 0.5147 ( 1196 PWs) bands (ev): -15.3553 -15.3553 2.0117 2.0117 2.3146 2.3146 2.3562 2.3562 5.0317 5.0317 5.1339 5.1339 5.5451 5.5451 5.7983 5.7983 6.4233 6.4233 12.9418 12.9418 14.4350 14.4350 15.7344 15.7344 18.3343 18.3343 k = 0.5000 0.0753 0.5059 ( 1196 PWs) bands (ev): -15.3555 -15.3555 1.9851 1.9851 2.3097 2.3097 2.3540 2.3540 5.0365 5.0365 5.1439 5.1439 5.5602 5.5602 5.8058 5.8058 6.4348 6.4348 12.9257 12.9257 14.3258 14.3258 15.8256 15.8256 18.4314 18.4314 k = 0.5000 0.0816 0.4970 ( 1196 PWs) bands (ev): -15.3557 -15.3557 1.9576 1.9576 2.3046 2.3046 2.3511 2.3511 5.0420 5.0420 5.1540 5.1540 5.5746 5.5746 5.8159 5.8159 6.4470 6.4470 12.9098 12.9098 14.2143 14.2143 15.9227 15.9227 18.5287 18.5287 k = 0.5000 0.0879 0.4881 ( 1196 PWs) bands (ev): -15.3559 -15.3559 1.9293 1.9293 2.2992 2.2992 2.3474 2.3474 5.0482 5.0482 5.1640 5.1640 5.5880 5.5880 5.8289 5.8289 6.4596 6.4596 12.8942 12.8942 14.1012 14.1012 16.0254 16.0254 18.6255 18.6255 k = 0.5000 0.0941 0.4792 ( 1192 PWs) bands (ev): -15.3561 -15.3561 1.9004 1.9004 2.2937 2.2937 2.3431 2.3431 5.0552 5.0552 5.1741 5.1741 5.5998 5.5998 5.8452 5.8452 6.4728 6.4728 12.8790 12.8790 13.9870 13.9870 16.1333 16.1333 18.7210 18.7210 k = 0.5000 0.1004 0.4704 ( 1192 PWs) bands (ev): -15.3564 -15.3564 1.8709 1.8709 2.2879 2.2879 2.3382 2.3382 5.0627 5.0627 5.1839 5.1839 5.6098 5.6098 5.8649 5.8649 6.4862 6.4862 12.8643 12.8643 13.8723 13.8723 16.2462 16.2462 18.8146 18.8146 k = 0.5000 0.1067 0.4615 ( 1194 PWs) bands (ev): -15.3567 -15.3567 1.8411 1.8411 2.2820 2.2820 2.3327 2.3327 5.0707 5.0707 5.1936 5.1936 5.6180 5.6180 5.8880 5.8880 6.5000 6.5000 12.8503 12.8503 13.7573 13.7573 16.3637 16.3637 18.9058 18.9058 k = 0.5000 0.1130 0.4526 ( 1194 PWs) bands (ev): -15.3569 -15.3569 1.8110 1.8110 2.2760 2.2760 2.3267 2.3267 5.0794 5.0794 5.2031 5.2031 5.6244 5.6244 5.9144 5.9144 6.5139 6.5139 12.8370 12.8370 13.6425 13.6425 16.4855 16.4855 18.9939 18.9939 k = 0.5000 0.1192 0.4437 ( 1194 PWs) bands (ev): -15.3572 -15.3572 1.7808 1.7808 2.2699 2.2699 2.3203 2.3203 5.0885 5.0885 5.2123 5.2123 5.6293 5.6293 5.9438 5.9438 6.5279 6.5279 12.8244 12.8244 13.5283 13.5283 16.6113 16.6113 19.0785 19.0785 k = 0.5000 0.1255 0.4349 ( 1196 PWs) bands (ev): -15.3575 -15.3575 1.7506 1.7506 2.2638 2.2638 2.3136 2.3136 5.0979 5.0979 5.2211 5.2211 5.6330 5.6330 5.9757 5.9757 6.5420 6.5420 12.8126 12.8126 13.4149 13.4149 16.7408 16.7408 19.1593 19.1593 k = 0.5000 0.1318 0.4260 ( 1200 PWs) bands (ev): -15.3578 -15.3578 1.7205 1.7205 2.2575 2.2575 2.3065 2.3065 5.1077 5.1077 5.2296 5.2296 5.6357 5.6357 6.0098 6.0098 6.5561 6.5561 12.8016 12.8016 13.3025 13.3025 16.8739 16.8739 19.2358 19.2358 k = 0.5000 0.1381 0.4171 ( 1198 PWs) bands (ev): -15.3581 -15.3581 1.6906 1.6906 2.2514 2.2514 2.2992 2.2992 5.1178 5.1178 5.2378 5.2378 5.6378 5.6378 6.0459 6.0459 6.5701 6.5701 12.7914 12.7914 13.1916 13.1916 17.0100 17.0100 19.3078 19.3078 k = 0.5000 0.1443 0.4082 ( 1198 PWs) bands (ev): -15.3584 -15.3584 1.6610 1.6610 2.2453 2.2453 2.2918 2.2918 5.1282 5.1282 5.2455 5.2455 5.6394 5.6394 6.0834 6.0834 6.5839 6.5839 12.7819 12.7819 13.0822 13.0822 17.1490 17.1490 19.3751 19.3751 k = 0.5000 0.1506 0.3994 ( 1198 PWs) bands (ev): -15.3587 -15.3587 1.6319 1.6319 2.2392 2.2392 2.2842 2.2842 5.1387 5.1387 5.2528 5.2528 5.6408 5.6408 6.1222 6.1222 6.5975 6.5975 12.7733 12.7733 12.9748 12.9748 17.2906 17.2906 19.4374 19.4374 k = 0.5000 0.1569 0.3905 ( 1204 PWs) bands (ev): -15.3590 -15.3590 1.6033 1.6033 2.2331 2.2331 2.2766 2.2766 5.1492 5.1492 5.2594 5.2594 5.6419 5.6419 6.1618 6.1618 6.6107 6.6107 12.7653 12.7653 12.8695 12.8695 17.4343 17.4343 19.4947 19.4947 k = 0.5000 0.1632 0.3816 ( 1198 PWs) bands (ev): -15.3592 -15.3592 1.5753 1.5753 2.2272 2.2272 2.2691 2.2691 5.1599 5.1599 5.2657 5.2657 5.6432 5.6432 6.2023 6.2023 6.6237 6.6237 12.7576 12.7576 12.7670 12.7670 17.5798 17.5798 19.5470 19.5470 k = 0.5000 0.1694 0.3727 ( 1194 PWs) bands (ev): -15.3595 -15.3595 1.5481 1.5481 2.2215 2.2215 2.2616 2.2616 5.1705 5.1705 5.2715 5.2715 5.6445 5.6445 6.2432 6.2432 6.6363 6.6363 12.6660 12.6660 12.7517 12.7517 17.7267 17.7267 19.5944 19.5944 k = 0.5000 0.1757 0.3639 ( 1194 PWs) bands (ev): -15.3598 -15.3598 1.5218 1.5218 2.2158 2.2158 2.2543 2.2543 5.1809 5.1809 5.2767 5.2767 5.6459 5.6459 6.2841 6.2841 6.6485 6.6485 12.5685 12.5685 12.7458 12.7458 17.8745 17.8745 19.6370 19.6370 k = 0.5000 0.1820 0.3550 ( 1194 PWs) bands (ev): -15.3601 -15.3601 1.4963 1.4963 2.2103 2.2103 2.2471 2.2471 5.1910 5.1910 5.2814 5.2814 5.6474 5.6474 6.3250 6.3250 6.6602 6.6602 12.4741 12.4741 12.7406 12.7406 18.0228 18.0228 19.6751 19.6751 k = 0.5000 0.1883 0.3461 ( 1194 PWs) bands (ev): -15.3603 -15.3603 1.4719 1.4719 2.2049 2.2049 2.2402 2.2402 5.2009 5.2009 5.2855 5.2855 5.6491 5.6491 6.3655 6.3655 6.6715 6.6715 12.3829 12.3829 12.7359 12.7359 18.1710 18.1710 19.7088 19.7088 k = 0.5000 0.1945 0.3372 ( 1192 PWs) bands (ev): -15.3606 -15.3606 1.4485 1.4485 2.1997 2.1997 2.2336 2.2336 5.2105 5.2105 5.2892 5.2892 5.6509 5.6509 6.4055 6.4055 6.6822 6.6822 12.2954 12.2954 12.7318 12.7318 18.3183 18.3183 19.7385 19.7385 k = 0.5000 0.2008 0.3284 ( 1192 PWs) bands (ev): -15.3608 -15.3608 1.4264 1.4264 2.1947 2.1947 2.2273 2.2273 5.2197 5.2197 5.2925 5.2925 5.6529 5.6529 6.4446 6.4446 6.6923 6.6923 12.2118 12.2118 12.7282 12.7282 18.4641 18.4641 19.7648 19.7648 k = 0.5000 0.2071 0.3195 ( 1192 PWs) bands (ev): -15.3610 -15.3610 1.4054 1.4054 2.1899 2.1899 2.2213 2.2213 5.2284 5.2284 5.2953 5.2953 5.6551 5.6551 6.4826 6.4826 6.7018 6.7018 12.1322 12.1322 12.7250 12.7250 18.6075 18.6075 19.7879 19.7879 k = 0.5000 0.2134 0.3106 ( 1192 PWs) bands (ev): -15.3613 -15.3613 1.3857 1.3857 2.1853 2.1853 2.2158 2.2158 5.2365 5.2365 5.2978 5.2978 5.6573 5.6573 6.5193 6.5193 6.7108 6.7108 12.0571 12.0571 12.7222 12.7222 18.7475 18.7475 19.8086 19.8086 k = 0.5000 0.2196 0.3017 ( 1192 PWs) bands (ev): -15.3615 -15.3615 1.3674 1.3674 2.1810 2.1810 2.2106 2.2106 5.2440 5.2440 5.3000 5.3000 5.6595 5.6595 6.5543 6.5543 6.7190 6.7190 11.9866 11.9866 12.7198 12.7198 18.8829 18.8829 19.8273 19.8273 k = 0.5000 0.2259 0.2929 ( 1192 PWs) bands (ev): -15.3617 -15.3617 1.3505 1.3505 2.1769 2.1769 2.2060 2.2060 5.2509 5.2509 5.3020 5.3020 5.6618 5.6618 6.5874 6.5874 6.7267 6.7267 11.9210 11.9210 12.7178 12.7178 19.0122 19.0122 19.8448 19.8448 k = 0.5000 0.2322 0.2840 ( 1192 PWs) bands (ev): -15.3618 -15.3618 1.3350 1.3350 2.1731 2.1731 2.2017 2.2017 5.2571 5.2571 5.3038 5.3038 5.6640 5.6640 6.6183 6.6183 6.7337 6.7337 11.8607 11.8607 12.7161 12.7161 19.1339 19.1339 19.8618 19.8618 k = 0.5000 0.2385 0.2751 ( 1192 PWs) bands (ev): -15.3620 -15.3620 1.3211 1.3211 2.1696 2.1696 2.1979 2.1979 5.2625 5.2625 5.3055 5.3055 5.6662 5.6662 6.6468 6.6468 6.7399 6.7399 11.8058 11.8058 12.7146 12.7146 19.2459 19.2459 19.8794 19.8794 k = 0.5000 0.2447 0.2662 ( 1192 PWs) bands (ev): -15.3621 -15.3621 1.3087 1.3087 2.1664 2.1664 2.1946 2.1946 5.2671 5.2671 5.3072 5.3072 5.6682 5.6682 6.6726 6.6726 6.7456 6.7456 11.7567 11.7567 12.7134 12.7134 19.3462 19.3462 19.8985 19.8985 k = 0.5000 0.2510 0.2574 ( 1192 PWs) bands (ev): -15.3623 -15.3623 1.2978 1.2978 2.1636 2.1636 2.1917 2.1917 5.2710 5.2710 5.3087 5.3087 5.6701 5.6701 6.6954 6.6954 6.7505 6.7505 11.7136 11.7136 12.7124 12.7124 19.4326 19.4326 19.9198 19.9198 k = 0.5000 0.2573 0.2485 ( 1192 PWs) bands (ev): -15.3624 -15.3624 1.2887 1.2887 2.1612 2.1612 2.1892 2.1892 5.2741 5.2741 5.3101 5.3101 5.6717 5.6717 6.7151 6.7151 6.7548 6.7548 11.6767 11.6767 12.7116 12.7116 19.5033 19.5033 19.9438 19.9438 k = 0.5000 0.2636 0.2396 ( 1190 PWs) bands (ev): -15.3625 -15.3625 1.2811 1.2811 2.1592 2.1592 2.1873 2.1873 5.2765 5.2765 5.3115 5.3115 5.6731 5.6731 6.7313 6.7313 6.7585 6.7585 11.6462 11.6462 12.7109 12.7109 19.5578 19.5578 19.9695 19.9695 k = 0.5000 0.2698 0.2307 ( 1190 PWs) bands (ev): -15.3625 -15.3625 1.2752 1.2752 2.1576 2.1576 2.1857 2.1857 5.2783 5.2783 5.3126 5.3126 5.6742 5.6742 6.7437 6.7437 6.7618 6.7618 11.6223 11.6223 12.7105 12.7105 19.5970 19.5970 19.9945 19.9945 k = 0.5000 0.2761 0.2219 ( 1194 PWs) bands (ev): -15.3626 -15.3626 1.2709 1.2709 2.1564 2.1564 2.1846 2.1846 5.2794 5.2794 5.3134 5.3134 5.6750 5.6750 6.7519 6.7519 6.7648 6.7648 11.6051 11.6051 12.7101 12.7101 19.6227 19.6227 20.0158 20.0158 k = 0.5000 0.2824 0.2130 ( 1194 PWs) bands (ev): -15.3626 -15.3626 1.2684 1.2684 2.1558 2.1558 2.1839 2.1839 5.2801 5.2801 5.3139 5.3139 5.6755 5.6755 6.7562 6.7562 6.7673 6.7673 11.5947 11.5947 12.7099 12.7099 19.6371 19.6371 20.0299 20.0299 k = 0.5000 0.2887 0.2041 ( 1194 PWs) bands (ev): -15.3626 -15.3626 1.2676 1.2676 2.1555 2.1555 2.1837 2.1837 5.2804 5.2804 5.3141 5.3141 5.6757 5.6757 6.7574 6.7574 6.7684 6.7684 11.5913 11.5913 12.7099 12.7099 19.6418 19.6418 20.0349 20.0349 k = 0.5000 0.2887 0.2041 ( 1194 PWs) bands (ev): -15.3626 -15.3626 1.2676 1.2676 2.1555 2.1555 2.1837 2.1837 5.2804 5.2804 5.3141 5.3141 5.6757 5.6757 6.7574 6.7574 6.7684 6.7684 11.5913 11.5913 12.7099 12.7099 19.6418 19.6418 20.0349 20.0349 k = 0.4969 0.2869 0.2143 ( 1194 PWs) bands (ev): -15.3626 -15.3626 1.2684 1.2684 2.1558 2.1558 2.1839 2.1839 5.2801 5.2801 5.3139 5.3139 5.6755 5.6755 6.7562 6.7562 6.7673 6.7673 11.5947 11.5947 12.7099 12.7099 19.6372 19.6372 20.0300 20.0300 k = 0.4938 0.2851 0.2245 ( 1194 PWs) bands (ev): -15.3626 -15.3626 1.2709 1.2709 2.1564 2.1564 2.1846 2.1846 5.2794 5.2794 5.3134 5.3134 5.6750 5.6750 6.7519 6.7519 6.7648 6.7648 11.6050 11.6050 12.7101 12.7101 19.6229 19.6229 20.0159 20.0159 k = 0.4906 0.2833 0.2347 ( 1190 PWs) bands (ev): -15.3625 -15.3625 1.2751 1.2751 2.1576 2.1576 2.1857 2.1857 5.2783 5.2783 5.3126 5.3126 5.6743 5.6743 6.7438 6.7438 6.7619 6.7619 11.6220 11.6220 12.7105 12.7105 19.5973 19.5973 19.9949 19.9949 k = 0.4875 0.2815 0.2449 ( 1186 PWs) bands (ev): -15.3624 -15.3624 1.2810 1.2810 2.1592 2.1592 2.1873 2.1873 5.2766 5.2766 5.3116 5.3116 5.6732 5.6732 6.7316 6.7316 6.7586 6.7586 11.6457 11.6457 12.7109 12.7109 19.5585 19.5585 19.9700 19.9700 k = 0.4844 0.2797 0.2552 ( 1190 PWs) bands (ev): -15.3624 -15.3624 1.2885 1.2885 2.1612 2.1612 2.1892 2.1892 5.2741 5.2741 5.3102 5.3102 5.6718 5.6718 6.7155 6.7155 6.7549 6.7549 11.6760 11.6760 12.7116 12.7116 19.5042 19.5042 19.9448 19.9448 k = 0.4813 0.2778 0.2654 ( 1195 PWs) bands (ev): -15.3623 -15.3623 1.2976 1.2976 2.1635 2.1635 2.1916 2.1916 5.2709 5.2709 5.3088 5.3088 5.6701 5.6701 6.6960 6.6960 6.7505 6.7505 11.7126 11.7126 12.7124 12.7124 19.4335 19.4335 19.9216 19.9216 k = 0.4781 0.2760 0.2756 ( 1195 PWs) bands (ev): -15.3622 -15.3622 1.3083 1.3083 2.1663 2.1663 2.1945 2.1945 5.2670 5.2670 5.3073 5.3073 5.6682 5.6682 6.6733 6.6733 6.7456 6.7456 11.7554 11.7554 12.7133 12.7133 19.3468 19.3468 19.9017 19.9017 k = 0.4750 0.2742 0.2858 ( 1195 PWs) bands (ev): -15.3620 -15.3620 1.3206 1.3206 2.1694 2.1694 2.1978 2.1978 5.2621 5.2621 5.3060 5.3060 5.6662 5.6662 6.6478 6.6478 6.7400 6.7400 11.8041 11.8041 12.7146 12.7146 19.2457 19.2457 19.8849 19.8849 k = 0.4719 0.2724 0.2960 ( 1195 PWs) bands (ev): -15.3619 -15.3619 1.3345 1.3345 2.1728 2.1728 2.2016 2.2016 5.2563 5.2563 5.3047 5.3047 5.6641 5.6641 6.6196 6.6196 6.7337 6.7337 11.8585 11.8585 12.7160 12.7160 19.1321 19.1321 19.8708 19.8708 k = 0.4688 0.2706 0.3062 ( 1193 PWs) bands (ev): -15.3617 -15.3617 1.3498 1.3498 2.1765 2.1765 2.2060 2.2060 5.2497 5.2497 5.3035 5.3035 5.6618 5.6618 6.5890 6.5890 6.7267 6.7267 11.9184 11.9184 12.7178 12.7178 19.0081 19.0081 19.8586 19.8586 k = 0.4656 0.2688 0.3164 ( 1195 PWs) bands (ev): -15.3615 -15.3615 1.3666 1.3666 2.1804 2.1804 2.2108 2.2108 5.2420 5.2420 5.3024 5.3024 5.6595 5.6595 6.5562 6.5562 6.7189 6.7189 11.9833 11.9833 12.7199 12.7199 18.8756 18.8756 19.8478 19.8478 k = 0.4625 0.2670 0.3266 ( 1195 PWs) bands (ev): -15.3613 -15.3613 1.3848 1.3848 2.1845 2.1845 2.2161 2.2161 5.2334 5.2334 5.3013 5.3013 5.6572 5.6572 6.5217 6.5217 6.7105 6.7105 12.0532 12.0532 12.7224 12.7224 18.7361 18.7361 19.8377 19.8377 k = 0.4594 0.2652 0.3368 ( 1199 PWs) bands (ev): -15.3611 -15.3611 1.4043 1.4043 2.1887 2.1887 2.2220 2.2220 5.2238 5.2238 5.3002 5.3002 5.6549 5.6549 6.4853 6.4853 6.7014 6.7014 12.1275 12.1275 12.7253 12.7253 18.5910 18.5910 19.8281 19.8281 k = 0.4562 0.2634 0.3470 ( 1201 PWs) bands (ev): -15.3609 -15.3609 1.4251 1.4251 2.1930 2.1930 2.2283 2.2283 5.2133 5.2133 5.2992 5.2992 5.6527 5.6527 6.4479 6.4479 6.6916 6.6916 12.2061 12.2061 12.7288 12.7288 18.4414 18.4414 19.8186 19.8186 k = 0.4531 0.2616 0.3572 ( 1201 PWs) bands (ev): -15.3606 -15.3606 1.4472 1.4472 2.1974 2.1974 2.2352 2.2352 5.2020 5.2020 5.2982 5.2982 5.6507 5.6507 6.4095 6.4095 6.6812 6.6812 12.2884 12.2884 12.7330 12.7330 18.2882 18.2882 19.8090 19.8090 k = 0.4500 0.2598 0.3674 ( 1195 PWs) bands (ev): -15.3604 -15.3604 1.4704 1.4704 2.2019 2.2019 2.2426 2.2426 5.1900 5.1900 5.2973 5.2973 5.6490 5.6490 6.3704 6.3704 6.6702 6.6702 12.3741 12.3741 12.7382 12.7382 18.1323 18.1323 19.7993 19.7993 k = 0.4469 0.2580 0.3776 ( 1198 PWs) bands (ev): -15.3601 -15.3601 1.4947 1.4947 2.2063 2.2063 2.2505 2.2505 5.1769 5.1769 5.2961 5.2961 5.6472 5.6472 6.3307 6.3307 6.6584 6.6584 12.4622 12.4622 12.7450 12.7450 17.9743 17.9743 19.7892 19.7892 k = 0.4437 0.2562 0.3878 ( 1204 PWs) bands (ev): -15.3599 -15.3599 1.5200 1.5200 2.2107 2.2107 2.2589 2.2589 5.1630 5.1630 5.2949 5.2949 5.6457 5.6457 6.2907 6.2907 6.6461 6.6461 12.5511 12.5511 12.7549 12.7549 17.8149 17.8149 19.7787 19.7787 k = 0.4406 0.2544 0.3980 ( 1202 PWs) bands (ev): -15.3596 -15.3596 1.5463 1.5463 2.2150 2.2150 2.2677 2.2677 5.1486 5.1486 5.2936 5.2936 5.6446 5.6446 6.2509 6.2509 6.6331 6.6331 12.6355 12.6355 12.7730 12.7730 17.6547 17.6547 19.7677 19.7677 k = 0.4375 0.2526 0.4082 ( 1204 PWs) bands (ev): -15.3593 -15.3593 1.5734 1.5734 2.2192 2.2192 2.2770 2.2770 5.1335 5.1335 5.2922 5.2922 5.6437 5.6437 6.2114 6.2114 6.6194 6.6194 12.6990 12.6990 12.8153 12.8153 17.4940 17.4940 19.7562 19.7562 k = 0.4344 0.2508 0.4185 ( 1200 PWs) bands (ev): -15.3591 -15.3591 1.6013 1.6013 2.2232 2.2232 2.2867 2.2867 5.1177 5.1177 5.2907 5.2907 5.6432 5.6432 6.1724 6.1724 6.6053 6.6053 12.7300 12.7300 12.8933 12.8933 17.3334 17.3334 19.7442 19.7442 k = 0.4313 0.2490 0.4287 ( 1200 PWs) bands (ev): -15.3588 -15.3588 1.6299 1.6299 2.2270 2.2270 2.2968 2.2968 5.1013 5.1013 5.2888 5.2888 5.6429 5.6429 6.1342 6.1342 6.5905 6.5905 12.7457 12.7457 12.9896 12.9896 17.1732 17.1732 19.7317 19.7317 k = 0.4281 0.2472 0.4389 ( 1200 PWs) bands (ev): -15.3585 -15.3585 1.6592 1.6592 2.2306 2.2306 2.3073 2.3073 5.0844 5.0844 5.2868 5.2868 5.6430 5.6430 6.0970 6.0970 6.5752 6.5752 12.7570 12.7570 13.0929 13.0929 17.0138 17.0138 19.7186 19.7186 k = 0.4250 0.2454 0.4491 ( 1194 PWs) bands (ev): -15.3583 -15.3583 1.6889 1.6889 2.2339 2.2339 2.3181 2.3181 5.0670 5.0670 5.2846 5.2846 5.6435 5.6435 6.0611 6.0611 6.5593 6.5593 12.7670 12.7670 13.2000 13.2000 16.8557 16.8557 19.7050 19.7050 k = 0.4219 0.2436 0.4593 ( 1194 PWs) bands (ev): -15.3580 -15.3580 1.7191 1.7191 2.2368 2.2368 2.3292 2.3292 5.0491 5.0491 5.2820 5.2820 5.6442 5.6442 6.0266 6.0266 6.5428 6.5428 12.7767 12.7767 13.3096 13.3096 16.6992 16.6992 19.6909 19.6909 k = 0.4188 0.2418 0.4695 ( 1192 PWs) bands (ev): -15.3578 -15.3578 1.7497 1.7497 2.2394 2.2394 2.3407 2.3407 5.0309 5.0309 5.2792 5.2792 5.6453 5.6453 5.9937 5.9937 6.5259 6.5259 12.7864 12.7864 13.4210 13.4210 16.5448 16.5448 19.6764 19.6764 k = 0.4156 0.2400 0.4797 ( 1188 PWs) bands (ev): -15.3576 -15.3576 1.7805 1.7805 2.2415 2.2415 2.3525 2.3525 5.0124 5.0124 5.2760 5.2760 5.6468 5.6468 5.9626 5.9626 6.5085 6.5085 12.7963 12.7963 13.5336 13.5336 16.3930 16.3930 19.6615 19.6615 k = 0.4125 0.2382 0.4899 ( 1190 PWs) bands (ev): -15.3574 -15.3574 1.8115 1.8115 2.2430 2.2430 2.3645 2.3645 4.9935 4.9935 5.2724 5.2724 5.6484 5.6484 5.9334 5.9334 6.4905 6.4905 12.8063 12.8063 13.6469 13.6469 16.2443 16.2443 19.6463 19.6463 k = 0.4094 0.2364 0.5001 ( 1190 PWs) bands (ev): -15.3572 -15.3572 1.8426 1.8426 2.2440 2.2440 2.3768 2.3768 4.9745 4.9745 5.2684 5.2684 5.6503 5.6503 5.9063 5.9063 6.4721 6.4721 12.8165 12.8165 13.7605 13.7605 16.0994 16.0994 19.6308 19.6308 k = 0.4062 0.2345 0.5103 ( 1192 PWs) bands (ev): -15.3571 -15.3571 1.8737 1.8737 2.2442 2.2442 2.3893 2.3893 4.9553 4.9553 5.2641 5.2641 5.6524 5.6524 5.8814 5.8814 6.4532 6.4532 12.8266 12.8266 13.8736 13.8736 15.9592 15.9592 19.6152 19.6152 k = 0.4031 0.2327 0.5205 ( 1190 PWs) bands (ev): -15.3569 -15.3569 1.9048 1.9048 2.2438 2.2438 2.4021 2.4021 4.9361 4.9361 5.2596 5.2596 5.6548 5.6548 5.8588 5.8588 6.4339 6.4339 12.8366 12.8366 13.9854 13.9854 15.8249 15.8249 19.5995 19.5995 k = 0.4000 0.2309 0.5307 ( 1192 PWs) bands (ev): -15.3568 -15.3568 1.9358 1.9358 2.2427 2.2427 2.4151 2.4151 4.9166 4.9166 5.2548 5.2548 5.6574 5.6574 5.8386 5.8386 6.4143 6.4143 12.8461 12.8461 14.0945 14.0945 15.6980 15.6980 19.5839 19.5839 k = 0.3969 0.2291 0.5409 ( 1190 PWs) bands (ev): -15.3568 -15.3568 1.9667 1.9667 2.2407 2.2407 2.4282 2.4282 4.8973 4.8973 5.2500 5.2500 5.6601 5.6601 5.8207 5.8207 6.3942 6.3942 12.8547 12.8547 14.1991 14.1991 15.5809 15.5809 19.5684 19.5684 k = 0.3937 0.2273 0.5511 ( 1192 PWs) bands (ev): -15.3567 -15.3567 1.9973 1.9973 2.2378 2.2378 2.4416 2.4416 4.8779 4.8779 5.2450 5.2450 5.6629 5.6629 5.8050 5.8050 6.3738 6.3738 12.8620 12.8620 14.2962 14.2962 15.4770 15.4770 19.5531 19.5531 k = 0.3906 0.2255 0.5613 ( 1192 PWs) bands (ev): -15.3567 -15.3567 2.0277 2.0277 2.2341 2.2341 2.4551 2.4551 4.8587 4.8587 5.2401 5.2401 5.6657 5.6657 5.7917 5.7917 6.3531 6.3531 12.8674 12.8674 14.3812 14.3812 15.3917 15.3917 19.5382 19.5382 k = 0.3875 0.2237 0.5715 ( 1195 PWs) bands (ev): -15.3568 -15.3568 2.0578 2.0578 2.2293 2.2293 2.4687 2.4687 4.8397 4.8397 5.2353 5.2353 5.6685 5.6685 5.7805 5.7805 6.3320 6.3320 12.8702 12.8702 14.4477 14.4477 15.3321 15.3321 19.5237 19.5237 k = 0.3844 0.2219 0.5818 ( 1193 PWs) bands (ev): -15.3569 -15.3569 2.0875 2.0875 2.2237 2.2237 2.4825 2.4825 4.8208 4.8208 5.2310 5.2310 5.6712 5.6712 5.7714 5.7714 6.3108 6.3108 12.8694 12.8694 14.4885 14.4885 15.3064 15.3064 19.5098 19.5098 k = 0.3812 0.2201 0.5920 ( 1197 PWs) bands (ev): -15.3571 -15.3571 2.1168 2.1168 2.2171 2.2171 2.4964 2.4964 4.8018 4.8018 5.2270 5.2270 5.6738 5.6738 5.7643 5.7643 6.2892 6.2892 12.8641 12.8641 14.5002 14.5002 15.3190 15.3190 19.4965 19.4965 k = 0.3781 0.2183 0.6022 ( 1202 PWs) bands (ev): -15.3573 -15.3573 2.1454 2.1454 2.2097 2.2097 2.5104 2.5104 4.7830 4.7830 5.2236 5.2236 5.6762 5.6762 5.7589 5.7589 6.2675 6.2675 12.8530 12.8530 14.4872 14.4872 15.3669 15.3669 19.4841 19.4841 k = 0.3750 0.2165 0.6124 ( 1202 PWs) bands (ev): -15.3575 -15.3575 2.1723 2.1723 2.2028 2.2028 2.5246 2.5246 4.7644 4.7644 5.2210 5.2210 5.6785 5.6785 5.7553 5.7553 6.2457 6.2457 12.8349 12.8349 14.4595 14.4595 15.4412 15.4412 19.4726 19.4726 k = 0.6250-0.0722 0.4082 ( 1202 PWs) bands (ev): -15.3575 -15.3575 2.1723 2.1723 2.2028 2.2028 2.5246 2.5246 4.7644 4.7644 5.2210 5.2210 5.6785 5.6785 5.7553 5.7553 6.2457 6.2457 12.8349 12.8349 14.4595 14.4595 15.4412 15.4412 19.4726 19.4726 k = 0.6196-0.0816 0.4082 ( 1202 PWs) bands (ev): -15.3581 -15.3581 2.1943 2.1943 2.2151 2.2151 2.5496 2.5496 4.7321 4.7321 5.2167 5.2167 5.6818 5.6818 5.7503 5.7503 6.2077 6.2077 12.7948 12.7948 14.4057 14.4057 15.5921 15.5921 19.4541 19.4541 k = 0.6141-0.0910 0.4082 ( 1200 PWs) bands (ev): -15.3587 -15.3587 2.1863 2.1863 2.2587 2.2587 2.5751 2.5751 4.6996 4.6996 5.2115 5.2115 5.6845 5.6845 5.7453 5.7453 6.1700 6.1700 12.7517 12.7517 14.3538 14.3538 15.7499 15.7499 19.4372 19.4372 k = 0.6087-0.1004 0.4082 ( 1190 PWs) bands (ev): -15.3593 -15.3593 2.1787 2.1787 2.3031 2.3031 2.6012 2.6012 4.6669 4.6669 5.2055 5.2055 5.6864 5.6864 5.7406 5.7406 6.1330 6.1330 12.7069 12.7069 14.3041 14.3041 15.9131 15.9131 19.4216 19.4216 k = 0.6033-0.1098 0.4082 ( 1190 PWs) bands (ev): -15.3600 -15.3600 2.1715 2.1715 2.3480 2.3480 2.6275 2.6275 4.6341 4.6341 5.1985 5.1985 5.6869 5.6869 5.7358 5.7358 6.0968 6.0968 12.6614 12.6614 14.2566 14.2566 16.0805 16.0805 19.4073 19.4073 k = 0.5978-0.1192 0.4082 ( 1190 PWs) bands (ev): -15.3607 -15.3607 2.1648 2.1648 2.3933 2.3933 2.6540 2.6540 4.6014 4.6014 5.1906 5.1906 5.6861 5.6861 5.7312 5.7312 6.0619 6.0619 12.6158 12.6158 14.2114 14.2114 16.2514 16.2514 19.3943 19.3943 k = 0.5924-0.1286 0.4082 ( 1190 PWs) bands (ev): -15.3615 -15.3615 2.1585 2.1585 2.4389 2.4389 2.6805 2.6805 4.5689 4.5689 5.1820 5.1820 5.6836 5.6836 5.7267 5.7267 6.0288 6.0288 12.5709 12.5709 14.1686 14.1686 16.4249 16.4249 19.3824 19.3824 k = 0.5870-0.1381 0.4082 ( 1198 PWs) bands (ev): -15.3622 -15.3622 2.1525 2.1525 2.4844 2.4844 2.7070 2.7070 4.5365 4.5365 5.1726 5.1726 5.6790 5.6790 5.7223 5.7223 5.9979 5.9979 12.5270 12.5270 14.1282 14.1282 16.6004 16.6004 19.3716 19.3716 k = 0.5815-0.1475 0.4082 ( 1196 PWs) bands (ev): -15.3630 -15.3630 2.1470 2.1470 2.5297 2.5297 2.7333 2.7333 4.5046 4.5046 5.1627 5.1627 5.6722 5.6722 5.7184 5.7184 5.9700 5.9700 12.4845 12.4845 14.0901 14.0901 16.7775 16.7775 19.3618 19.3618 k = 0.5761-0.1569 0.4082 ( 1196 PWs) bands (ev): -15.3637 -15.3637 2.1419 2.1419 2.5745 2.5745 2.7593 2.7593 4.4731 4.4731 5.1524 5.1524 5.6628 5.6628 5.7147 5.7147 5.9456 5.9456 12.4437 12.4437 14.0545 14.0545 16.9557 16.9557 19.3530 19.3530 k = 0.5707-0.1663 0.4082 ( 1196 PWs) bands (ev): -15.3644 -15.3644 2.1372 2.1372 2.6187 2.6187 2.7848 2.7848 4.4422 4.4422 5.1417 5.1417 5.6507 5.6507 5.7114 5.7114 5.9247 5.9247 12.4050 12.4050 14.0213 14.0213 17.1347 17.1347 19.3451 19.3451 k = 0.5652-0.1757 0.4082 ( 1188 PWs) bands (ev): -15.3651 -15.3651 2.1329 2.1329 2.6617 2.6617 2.8097 2.8097 4.4122 4.4122 5.1312 5.1312 5.6361 5.6361 5.7085 5.7085 5.9076 5.9076 12.3685 12.3685 13.9905 13.9905 17.3140 17.3140 19.3382 19.3382 k = 0.5598-0.1851 0.4082 ( 1190 PWs) bands (ev): -15.3658 -15.3658 2.1289 2.1289 2.7033 2.7033 2.8338 2.8338 4.3829 4.3829 5.1203 5.1203 5.6194 5.6194 5.7058 5.7058 5.8939 5.8939 12.3344 12.3344 13.9621 13.9621 17.4932 17.4932 19.3321 19.3321 k = 0.5543-0.1945 0.4082 ( 1194 PWs) bands (ev): -15.3665 -15.3665 2.1253 2.1253 2.7431 2.7431 2.8570 2.8570 4.3545 4.3545 5.1096 5.1096 5.6012 5.6012 5.7034 5.7034 5.8832 5.8832 12.3028 12.3028 13.9363 13.9363 17.6722 17.6722 19.3268 19.3268 k = 0.5489-0.2040 0.4082 ( 1194 PWs) bands (ev): -15.3671 -15.3671 2.1221 2.1221 2.7807 2.7807 2.8792 2.8792 4.3276 4.3276 5.0992 5.0992 5.5824 5.5824 5.7013 5.7013 5.8751 5.8751 12.2740 12.2740 13.9128 13.9128 17.8505 17.8505 19.3225 19.3225 k = 0.5435-0.2134 0.4082 ( 1194 PWs) bands (ev): -15.3676 -15.3676 2.1192 2.1192 2.8154 2.8154 2.9004 2.9004 4.3023 4.3023 5.0894 5.0894 5.5637 5.5637 5.6994 5.6994 5.8690 5.8690 12.2479 12.2479 13.8918 13.8918 18.0276 18.0276 19.3190 19.3190 k = 0.5380-0.2228 0.4082 ( 1194 PWs) bands (ev): -15.3681 -15.3681 2.1167 2.1167 2.8468 2.8468 2.9205 2.9205 4.2788 4.2788 5.0802 5.0802 5.5456 5.5456 5.6978 5.6978 5.8645 5.8645 12.2246 12.2246 13.8733 13.8733 18.2032 18.2032 19.3167 19.3167 k = 0.5326-0.2322 0.4082 ( 1186 PWs) bands (ev): -15.3686 -15.3686 2.1145 2.1145 2.8742 2.8742 2.9395 2.9395 4.2575 4.2575 5.0722 5.0722 5.5290 5.5290 5.6966 5.6966 5.8613 5.8613 12.2044 12.2044 13.8572 13.8572 18.3764 18.3764 19.3157 19.3157 k = 0.5272-0.2416 0.4082 ( 1186 PWs) bands (ev): -15.3690 -15.3690 2.1127 2.1127 2.8971 2.8971 2.9572 2.9572 4.2386 4.2386 5.0649 5.0649 5.5141 5.5141 5.6955 5.6955 5.8589 5.8589 12.1871 12.1871 13.8437 13.8437 18.5462 18.5462 19.3168 19.3168 k = 0.5217-0.2510 0.4082 ( 1186 PWs) bands (ev): -15.3693 -15.3693 2.1112 2.1112 2.9155 2.9155 2.9731 2.9731 4.2224 4.2224 5.0587 5.0587 5.5014 5.5014 5.6946 5.6946 5.8572 5.8572 12.1729 12.1729 13.8325 13.8325 18.7104 18.7104 19.3211 19.3211 k = 0.5163-0.2604 0.4082 ( 1186 PWs) bands (ev): -15.3695 -15.3695 2.1100 2.1100 2.9293 2.9293 2.9867 2.9867 4.2095 4.2095 5.0538 5.0538 5.4912 5.4912 5.6939 5.6939 5.8560 5.8560 12.1619 12.1619 13.8239 13.8239 18.8646 18.8646 19.3322 19.3322 k = 0.5109-0.2698 0.4082 ( 1190 PWs) bands (ev): -15.3697 -15.3697 2.1092 2.1092 2.9389 2.9389 2.9970 2.9970 4.1999 4.1999 5.0502 5.0502 5.4836 5.4836 5.6934 5.6934 5.8552 5.8552 12.1539 12.1539 13.8177 13.8177 18.9978 18.9978 19.3584 19.3584 k = 0.5054-0.2793 0.4082 ( 1186 PWs) bands (ev): -15.3698 -15.3698 2.1087 2.1087 2.9445 2.9445 3.0036 3.0036 4.1941 4.1941 5.0480 5.0480 5.4792 5.4792 5.6932 5.6932 5.8548 5.8548 12.1492 12.1492 13.8140 13.8140 19.0887 19.0887 19.4145 19.4145 k = 0.5000-0.2887 0.4082 ( 1186 PWs) bands (ev): -15.3699 -15.3699 2.1086 2.1086 2.9463 2.9463 3.0058 3.0058 4.1922 4.1922 5.0473 5.0473 5.4777 5.4777 5.6931 5.6931 5.8547 5.8547 12.1476 12.1476 13.8127 13.8127 19.1192 19.1192 19.4733 19.4733 Writing output data file AgF.save init_run : 0.11s CPU 0.21s WALL ( 1 calls) electrons : 33.64s CPU 34.74s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 33.63s CPU 34.73s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.01s CPU 0.02s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.02s WALL ( 425 calls) cegterg : 30.65s CPU 31.36s WALL ( 460 calls) Called by sum_band: Called by *egterg: h_psi : 15.00s CPU 15.54s WALL ( 5485 calls) s_psi : 0.56s CPU 0.50s WALL ( 5485 calls) g_psi : 0.04s CPU 0.03s WALL ( 4600 calls) cdiaghg : 15.02s CPU 15.27s WALL ( 5025 calls) cegterg:over : 0.91s CPU 0.97s WALL ( 4600 calls) cegterg:upda : 0.66s CPU 0.65s WALL ( 4600 calls) cegterg:last : 0.27s CPU 0.31s WALL ( 1013 calls) cdiaghg:chol : 0.80s CPU 0.76s WALL ( 5025 calls) cdiaghg:inve : 0.39s CPU 0.32s WALL ( 5025 calls) cdiaghg:para : 0.90s CPU 0.94s WALL ( 10050 calls) Called by h_psi: h_psi:vloc : 13.80s CPU 14.31s WALL ( 5485 calls) h_psi:vnl : 1.17s CPU 1.20s WALL ( 5485 calls) add_vuspsi : 0.68s CPU 0.65s WALL ( 5485 calls) General routines calbec : 0.48s CPU 0.54s WALL ( 5485 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 12.91s CPU 13.35s WALL ( 364904 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.08s CPU 0.13s WALL ( 850 calls) Parallel routines fft_scatter : 6.93s CPU 7.18s WALL ( 364927 calls) PWSCF : 41.28s CPU 51.80s WALL This run was terminated on: 18:20:56 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=