Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 4:41 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: ./Pb.save/ file Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D 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 17 15 4 295 236 38 Max 19 16 5 297 253 43 Sum 649 559 163 10657 8801 1459 bravais-lattice index = 14 lattice parameter (alat) = 6.6011 a.u. unit-cell volume = 203.3917 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 14.00 number of Kohn-Sham states= 22 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 212.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.601096 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 Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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 Pb 14.00 207.20000 Pb( 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= 422 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023697 k( 2) = ( 0.0078125 -0.0045105 0.0063789), wk = 0.0023697 k( 3) = ( 0.0156250 -0.0090211 0.0127578), wk = 0.0023697 k( 4) = ( 0.0234375 -0.0135316 0.0191366), wk = 0.0023697 k( 5) = ( 0.0312500 -0.0180422 0.0255155), wk = 0.0023697 k( 6) = ( 0.0390625 -0.0225527 0.0318944), wk = 0.0023697 k( 7) = ( 0.0468750 -0.0270633 0.0382733), wk = 0.0023697 k( 8) = ( 0.0546875 -0.0315738 0.0446522), wk = 0.0023697 k( 9) = ( 0.0625000 -0.0360844 0.0510310), wk = 0.0023697 k( 10) = ( 0.0703125 -0.0405949 0.0574099), wk = 0.0023697 k( 11) = ( 0.0781250 -0.0451055 0.0637888), wk = 0.0023697 k( 12) = ( 0.0859375 -0.0496160 0.0701677), wk = 0.0023697 k( 13) = ( 0.0937500 -0.0541266 0.0765466), wk = 0.0023697 k( 14) = ( 0.1015625 -0.0586371 0.0829254), wk = 0.0023697 k( 15) = ( 0.1093750 -0.0631477 0.0893043), wk = 0.0023697 k( 16) = ( 0.1171875 -0.0676582 0.0956832), wk = 0.0023697 k( 17) = ( 0.1250000 -0.0721688 0.1020621), wk = 0.0023697 k( 18) = ( 0.1328125 -0.0766793 0.1084410), wk = 0.0023697 k( 19) = ( 0.1406250 -0.0811899 0.1148198), wk = 0.0023697 k( 20) = ( 0.1484375 -0.0857004 0.1211987), wk = 0.0023697 k( 21) = ( 0.1562500 -0.0902110 0.1275776), wk = 0.0023697 k( 22) = ( 0.1640625 -0.0947215 0.1339565), wk = 0.0023697 k( 23) = ( 0.1718750 -0.0992321 0.1403353), wk = 0.0023697 k( 24) = ( 0.1796875 -0.1037426 0.1467142), wk = 0.0023697 k( 25) = ( 0.1875000 -0.1082532 0.1530931), wk = 0.0023697 k( 26) = ( 0.1953125 -0.1127637 0.1594720), wk = 0.0023697 k( 27) = ( 0.2031250 -0.1172743 0.1658509), wk = 0.0023697 k( 28) = ( 0.2109375 -0.1217848 0.1722297), wk = 0.0023697 k( 29) = ( 0.2187500 -0.1262954 0.1786086), wk = 0.0023697 k( 30) = ( 0.2265625 -0.1308059 0.1849875), wk = 0.0023697 k( 31) = ( 0.2343750 -0.1353165 0.1913664), wk = 0.0023697 k( 32) = ( 0.2421875 -0.1398270 0.1977453), wk = 0.0023697 k( 33) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0023697 k( 34) = ( 0.2578125 -0.1488481 0.2105030), wk = 0.0023697 k( 35) = ( 0.2656250 -0.1533587 0.2168819), wk = 0.0023697 k( 36) = ( 0.2734375 -0.1578692 0.2232608), wk = 0.0023697 k( 37) = ( 0.2812500 -0.1623798 0.2296397), wk = 0.0023697 k( 38) = ( 0.2890625 -0.1668903 0.2360185), wk = 0.0023697 k( 39) = ( 0.2968750 -0.1714009 0.2423974), wk = 0.0023697 k( 40) = ( 0.3046875 -0.1759114 0.2487763), wk = 0.0023697 k( 41) = ( 0.3125000 -0.1804220 0.2551552), wk = 0.0023697 k( 42) = ( 0.3203125 -0.1849325 0.2615341), wk = 0.0023697 k( 43) = ( 0.3281250 -0.1894431 0.2679129), wk = 0.0023697 k( 44) = ( 0.3359375 -0.1939536 0.2742918), wk = 0.0023697 k( 45) = ( 0.3437500 -0.1984642 0.2806707), wk = 0.0023697 k( 46) = ( 0.3515625 -0.2029747 0.2870496), wk = 0.0023697 k( 47) = ( 0.3593750 -0.2074853 0.2934285), wk = 0.0023697 k( 48) = ( 0.3671875 -0.2119958 0.2998073), wk = 0.0023697 k( 49) = ( 0.3750000 -0.2165064 0.3061862), wk = 0.0023697 k( 50) = ( 0.3828125 -0.2210169 0.3125651), wk = 0.0023697 k( 51) = ( 0.3906250 -0.2255274 0.3189440), wk = 0.0023697 k( 52) = ( 0.3984375 -0.2300380 0.3253229), wk = 0.0023697 k( 53) = ( 0.4062500 -0.2345485 0.3317017), wk = 0.0023697 k( 54) = ( 0.4140625 -0.2390591 0.3380806), wk = 0.0023697 k( 55) = ( 0.4218750 -0.2435696 0.3444595), wk = 0.0023697 k( 56) = ( 0.4296875 -0.2480802 0.3508384), wk = 0.0023697 k( 57) = ( 0.4375000 -0.2525907 0.3572173), wk = 0.0023697 k( 58) = ( 0.4453125 -0.2571013 0.3635961), wk = 0.0023697 k( 59) = ( 0.4531250 -0.2616118 0.3699750), wk = 0.0023697 k( 60) = ( 0.4609375 -0.2661224 0.3763539), wk = 0.0023697 k( 61) = ( 0.4687500 -0.2706329 0.3827328), wk = 0.0023697 k( 62) = ( 0.4765625 -0.2751435 0.3891117), wk = 0.0023697 k( 63) = ( 0.4843750 -0.2796540 0.3954905), wk = 0.0023697 k( 64) = ( 0.4921875 -0.2841646 0.4018694), wk = 0.0023697 k( 65) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0023697 k( 66) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0023697 k( 67) = ( 0.5000000 -0.2796540 0.4146272), wk = 0.0023697 k( 68) = ( 0.5000000 -0.2706329 0.4210060), wk = 0.0023697 k( 69) = ( 0.5000000 -0.2616118 0.4273849), wk = 0.0023697 k( 70) = ( 0.5000000 -0.2525907 0.4337638), wk = 0.0023697 k( 71) = ( 0.5000000 -0.2435696 0.4401427), wk = 0.0023697 k( 72) = ( 0.5000000 -0.2345485 0.4465216), wk = 0.0023697 k( 73) = ( 0.5000000 -0.2255274 0.4529004), wk = 0.0023697 k( 74) = ( 0.5000000 -0.2165064 0.4592793), wk = 0.0023697 k( 75) = ( 0.5000000 -0.2074853 0.4656582), wk = 0.0023697 k( 76) = ( 0.5000000 -0.1984642 0.4720371), wk = 0.0023697 k( 77) = ( 0.5000000 -0.1894431 0.4784160), wk = 0.0023697 k( 78) = ( 0.5000000 -0.1804220 0.4847948), wk = 0.0023697 k( 79) = ( 0.5000000 -0.1714009 0.4911737), wk = 0.0023697 k( 80) = ( 0.5000000 -0.1623798 0.4975526), wk = 0.0023697 k( 81) = ( 0.5000000 -0.1533587 0.5039315), wk = 0.0023697 k( 82) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0023697 k( 83) = ( 0.5000000 -0.1353165 0.5166892), wk = 0.0023697 k( 84) = ( 0.5000000 -0.1262954 0.5230681), wk = 0.0023697 k( 85) = ( 0.5000000 -0.1172743 0.5294470), wk = 0.0023697 k( 86) = ( 0.5000000 -0.1082532 0.5358259), wk = 0.0023697 k( 87) = ( 0.5000000 -0.0992321 0.5422048), wk = 0.0023697 k( 88) = ( 0.5000000 -0.0902110 0.5485836), wk = 0.0023697 k( 89) = ( 0.5000000 -0.0811899 0.5549625), wk = 0.0023697 k( 90) = ( 0.5000000 -0.0721688 0.5613414), wk = 0.0023697 k( 91) = ( 0.5000000 -0.0631477 0.5677203), wk = 0.0023697 k( 92) = ( 0.5000000 -0.0541266 0.5740992), wk = 0.0023697 k( 93) = ( 0.5000000 -0.0451055 0.5804780), wk = 0.0023697 k( 94) = ( 0.5000000 -0.0360844 0.5868569), wk = 0.0023697 k( 95) = ( 0.5000000 -0.0270633 0.5932358), wk = 0.0023697 k( 96) = ( 0.5000000 -0.0180422 0.5996147), wk = 0.0023697 k( 97) = ( 0.5000000 -0.0090211 0.6059936), wk = 0.0023697 k( 98) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0023697 k( 99) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0023697 k( 100) = ( 0.4945652 0.0094133 0.6123724), wk = 0.0023697 k( 101) = ( 0.4891304 0.0188266 0.6123724), wk = 0.0023697 k( 102) = ( 0.4836956 0.0282400 0.6123724), wk = 0.0023697 k( 103) = ( 0.4782609 0.0376533 0.6123724), wk = 0.0023697 k( 104) = ( 0.4728261 0.0470666 0.6123724), wk = 0.0023697 k( 105) = ( 0.4673913 0.0564799 0.6123724), wk = 0.0023697 k( 106) = ( 0.4619565 0.0658932 0.6123724), wk = 0.0023697 k( 107) = ( 0.4565217 0.0753066 0.6123724), wk = 0.0023697 k( 108) = ( 0.4510870 0.0847199 0.6123724), wk = 0.0023697 k( 109) = ( 0.4456522 0.0941332 0.6123724), wk = 0.0023697 k( 110) = ( 0.4402174 0.1035465 0.6123724), wk = 0.0023697 k( 111) = ( 0.4347826 0.1129598 0.6123724), wk = 0.0023697 k( 112) = ( 0.4293478 0.1223731 0.6123724), wk = 0.0023697 k( 113) = ( 0.4239130 0.1317865 0.6123724), wk = 0.0023697 k( 114) = ( 0.4184783 0.1411998 0.6123724), wk = 0.0023697 k( 115) = ( 0.4130435 0.1506131 0.6123724), wk = 0.0023697 k( 116) = ( 0.4076087 0.1600264 0.6123724), wk = 0.0023697 k( 117) = ( 0.4021739 0.1694398 0.6123724), wk = 0.0023697 k( 118) = ( 0.3967391 0.1788531 0.6123724), wk = 0.0023697 k( 119) = ( 0.3913044 0.1882664 0.6123724), wk = 0.0023697 k( 120) = ( 0.3858696 0.1976797 0.6123724), wk = 0.0023697 k( 121) = ( 0.3804348 0.2070930 0.6123724), wk = 0.0023697 k( 122) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0023697 k( 123) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0023697 k( 124) = ( 0.3694853 0.2133224 0.6033670), wk = 0.0023697 k( 125) = ( 0.3639706 0.2101385 0.5943615), wk = 0.0023697 k( 126) = ( 0.3584559 0.2069546 0.5853560), wk = 0.0023697 k( 127) = ( 0.3529412 0.2037707 0.5763505), wk = 0.0023697 k( 128) = ( 0.3474265 0.2005868 0.5673450), wk = 0.0023697 k( 129) = ( 0.3419118 0.1974028 0.5583396), wk = 0.0023697 k( 130) = ( 0.3363971 0.1942189 0.5493341), wk = 0.0023697 k( 131) = ( 0.3308823 0.1910350 0.5403286), wk = 0.0023697 k( 132) = ( 0.3253677 0.1878511 0.5313231), wk = 0.0023697 k( 133) = ( 0.3198529 0.1846672 0.5223177), wk = 0.0023697 k( 134) = ( 0.3143382 0.1814833 0.5133122), wk = 0.0023697 k( 135) = ( 0.3088235 0.1782993 0.5043067), wk = 0.0023697 k( 136) = ( 0.3033088 0.1751154 0.4953012), wk = 0.0023697 k( 137) = ( 0.2977941 0.1719315 0.4862958), wk = 0.0023697 k( 138) = ( 0.2922794 0.1687476 0.4772903), wk = 0.0023697 k( 139) = ( 0.2867647 0.1655637 0.4682848), wk = 0.0023697 k( 140) = ( 0.2812500 0.1623798 0.4592793), wk = 0.0023697 k( 141) = ( 0.2757353 0.1591958 0.4502739), wk = 0.0023697 k( 142) = ( 0.2702206 0.1560119 0.4412684), wk = 0.0023697 k( 143) = ( 0.2647059 0.1528280 0.4322629), wk = 0.0023697 k( 144) = ( 0.2591912 0.1496441 0.4232574), wk = 0.0023697 k( 145) = ( 0.2536765 0.1464602 0.4142519), wk = 0.0023697 k( 146) = ( 0.2481618 0.1432763 0.4052465), wk = 0.0023697 k( 147) = ( 0.2426471 0.1400923 0.3962410), wk = 0.0023697 k( 148) = ( 0.2371323 0.1369084 0.3872355), wk = 0.0023697 k( 149) = ( 0.2316177 0.1337245 0.3782300), wk = 0.0023697 k( 150) = ( 0.2261029 0.1305406 0.3692246), wk = 0.0023697 k( 151) = ( 0.2205882 0.1273567 0.3602191), wk = 0.0023697 k( 152) = ( 0.2150735 0.1241728 0.3512136), wk = 0.0023697 k( 153) = ( 0.2095588 0.1209888 0.3422081), wk = 0.0023697 k( 154) = ( 0.2040441 0.1178049 0.3332027), wk = 0.0023697 k( 155) = ( 0.1985294 0.1146210 0.3241972), wk = 0.0023697 k( 156) = ( 0.1930147 0.1114371 0.3151917), wk = 0.0023697 k( 157) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0023697 k( 158) = ( 0.1819853 0.1050693 0.2971807), wk = 0.0023697 k( 159) = ( 0.1764706 0.1018853 0.2881753), wk = 0.0023697 k( 160) = ( 0.1709559 0.0987014 0.2791698), wk = 0.0023697 k( 161) = ( 0.1654412 0.0955175 0.2701643), wk = 0.0023697 k( 162) = ( 0.1599265 0.0923336 0.2611588), wk = 0.0023697 k( 163) = ( 0.1544118 0.0891497 0.2521534), wk = 0.0023697 k( 164) = ( 0.1488971 0.0859658 0.2431479), wk = 0.0023697 k( 165) = ( 0.1433823 0.0827818 0.2341424), wk = 0.0023697 k( 166) = ( 0.1378677 0.0795979 0.2251369), wk = 0.0023697 k( 167) = ( 0.1323529 0.0764140 0.2161314), wk = 0.0023697 k( 168) = ( 0.1268382 0.0732301 0.2071260), wk = 0.0023697 k( 169) = ( 0.1213235 0.0700462 0.1981205), wk = 0.0023697 k( 170) = ( 0.1158088 0.0668623 0.1891150), wk = 0.0023697 k( 171) = ( 0.1102941 0.0636783 0.1801095), wk = 0.0023697 k( 172) = ( 0.1047794 0.0604944 0.1711041), wk = 0.0023697 k( 173) = ( 0.0992647 0.0573105 0.1620986), wk = 0.0023697 k( 174) = ( 0.0937500 0.0541266 0.1530931), wk = 0.0023697 k( 175) = ( 0.0882353 0.0509427 0.1440876), wk = 0.0023697 k( 176) = ( 0.0827206 0.0477588 0.1350822), wk = 0.0023697 k( 177) = ( 0.0772059 0.0445748 0.1260767), wk = 0.0023697 k( 178) = ( 0.0716912 0.0413909 0.1170712), wk = 0.0023697 k( 179) = ( 0.0661765 0.0382070 0.1080657), wk = 0.0023697 k( 180) = ( 0.0606618 0.0350231 0.0990603), wk = 0.0023697 k( 181) = ( 0.0551471 0.0318392 0.0900548), wk = 0.0023697 k( 182) = ( 0.0496323 0.0286553 0.0810493), wk = 0.0023697 k( 183) = ( 0.0441177 0.0254713 0.0720438), wk = 0.0023697 k( 184) = ( 0.0386029 0.0222874 0.0630383), wk = 0.0023697 k( 185) = ( 0.0330882 0.0191035 0.0540329), wk = 0.0023697 k( 186) = ( 0.0275735 0.0159196 0.0450274), wk = 0.0023697 k( 187) = ( 0.0220588 0.0127357 0.0360219), wk = 0.0023697 k( 188) = ( 0.0165441 0.0095518 0.0270164), wk = 0.0023697 k( 189) = ( 0.0110294 0.0063678 0.0180110), wk = 0.0023697 k( 190) = ( 0.0055147 0.0031839 0.0090055), wk = 0.0023697 k( 191) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023697 k( 192) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023697 k( 193) = ( 0.0089286 0.0051549 0.0036451), wk = 0.0023697 k( 194) = ( 0.0178571 0.0103098 0.0072901), wk = 0.0023697 k( 195) = ( 0.0267857 0.0154647 0.0109352), wk = 0.0023697 k( 196) = ( 0.0357143 0.0206197 0.0145803), wk = 0.0023697 k( 197) = ( 0.0446429 0.0257746 0.0182254), wk = 0.0023697 k( 198) = ( 0.0535714 0.0309295 0.0218704), wk = 0.0023697 k( 199) = ( 0.0625000 0.0360844 0.0255155), wk = 0.0023697 k( 200) = ( 0.0714286 0.0412393 0.0291606), wk = 0.0023697 k( 201) = ( 0.0803571 0.0463942 0.0328057), wk = 0.0023697 k( 202) = ( 0.0892857 0.0515491 0.0364507), wk = 0.0023697 k( 203) = ( 0.0982143 0.0567040 0.0400958), wk = 0.0023697 k( 204) = ( 0.1071429 0.0618590 0.0437409), wk = 0.0023697 k( 205) = ( 0.1160714 0.0670139 0.0473860), wk = 0.0023697 k( 206) = ( 0.1250000 0.0721688 0.0510310), wk = 0.0023697 k( 207) = ( 0.1339286 0.0773237 0.0546761), wk = 0.0023697 k( 208) = ( 0.1428571 0.0824786 0.0583212), wk = 0.0023697 k( 209) = ( 0.1517857 0.0876335 0.0619663), wk = 0.0023697 k( 210) = ( 0.1607143 0.0927884 0.0656113), wk = 0.0023697 k( 211) = ( 0.1696429 0.0979434 0.0692564), wk = 0.0023697 k( 212) = ( 0.1785714 0.1030983 0.0729015), wk = 0.0023697 k( 213) = ( 0.1875000 0.1082532 0.0765466), wk = 0.0023697 k( 214) = ( 0.1964286 0.1134081 0.0801916), wk = 0.0023697 k( 215) = ( 0.2053571 0.1185630 0.0838367), wk = 0.0023697 k( 216) = ( 0.2142857 0.1237179 0.0874818), wk = 0.0023697 k( 217) = ( 0.2232143 0.1288728 0.0911269), wk = 0.0023697 k( 218) = ( 0.2321429 0.1340277 0.0947719), wk = 0.0023697 k( 219) = ( 0.2410714 0.1391827 0.0984170), wk = 0.0023697 k( 220) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0023697 k( 221) = ( 0.2589286 0.1494925 0.1057071), wk = 0.0023697 k( 222) = ( 0.2678571 0.1546474 0.1093522), wk = 0.0023697 k( 223) = ( 0.2767857 0.1598023 0.1129973), wk = 0.0023697 k( 224) = ( 0.2857143 0.1649572 0.1166424), wk = 0.0023697 k( 225) = ( 0.2946429 0.1701121 0.1202874), wk = 0.0023697 k( 226) = ( 0.3035714 0.1752670 0.1239325), wk = 0.0023697 k( 227) = ( 0.3125000 0.1804220 0.1275776), wk = 0.0023697 k( 228) = ( 0.3214286 0.1855769 0.1312227), wk = 0.0023697 k( 229) = ( 0.3303571 0.1907318 0.1348677), wk = 0.0023697 k( 230) = ( 0.3392857 0.1958867 0.1385128), wk = 0.0023697 k( 231) = ( 0.3482143 0.2010416 0.1421579), wk = 0.0023697 k( 232) = ( 0.3571429 0.2061965 0.1458030), wk = 0.0023697 k( 233) = ( 0.3660714 0.2113514 0.1494480), wk = 0.0023697 k( 234) = ( 0.3750000 0.2165064 0.1530931), wk = 0.0023697 k( 235) = ( 0.3839286 0.2216613 0.1567382), wk = 0.0023697 k( 236) = ( 0.3928571 0.2268162 0.1603833), wk = 0.0023697 k( 237) = ( 0.4017857 0.2319711 0.1640283), wk = 0.0023697 k( 238) = ( 0.4107143 0.2371260 0.1676734), wk = 0.0023697 k( 239) = ( 0.4196429 0.2422809 0.1713185), wk = 0.0023697 k( 240) = ( 0.4285714 0.2474358 0.1749636), wk = 0.0023697 k( 241) = ( 0.4375000 0.2525907 0.1786086), wk = 0.0023697 k( 242) = ( 0.4464286 0.2577457 0.1822537), wk = 0.0023697 k( 243) = ( 0.4553571 0.2629006 0.1858988), wk = 0.0023697 k( 244) = ( 0.4642857 0.2680555 0.1895438), wk = 0.0023697 k( 245) = ( 0.4732143 0.2732104 0.1931889), wk = 0.0023697 k( 246) = ( 0.4821429 0.2783653 0.1968340), wk = 0.0023697 k( 247) = ( 0.4910714 0.2835202 0.2004791), wk = 0.0023697 k( 248) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0023697 k( 249) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0023697 k( 250) = ( 0.5032051 0.2794227 0.2093581), wk = 0.0023697 k( 251) = ( 0.5064103 0.2701703 0.2145921), wk = 0.0023697 k( 252) = ( 0.5096154 0.2609179 0.2198260), wk = 0.0023697 k( 253) = ( 0.5128205 0.2516655 0.2250600), wk = 0.0023697 k( 254) = ( 0.5160256 0.2424131 0.2302939), wk = 0.0023697 k( 255) = ( 0.5192308 0.2331607 0.2355279), wk = 0.0023697 k( 256) = ( 0.5224359 0.2239083 0.2407618), wk = 0.0023697 k( 257) = ( 0.5256410 0.2146559 0.2459958), wk = 0.0023697 k( 258) = ( 0.5288462 0.2054035 0.2512297), wk = 0.0023697 k( 259) = ( 0.5320513 0.1961511 0.2564637), wk = 0.0023697 k( 260) = ( 0.5352564 0.1868986 0.2616976), wk = 0.0023697 k( 261) = ( 0.5384615 0.1776462 0.2669316), wk = 0.0023697 k( 262) = ( 0.5416667 0.1683938 0.2721655), wk = 0.0023697 k( 263) = ( 0.5448718 0.1591414 0.2773995), wk = 0.0023697 k( 264) = ( 0.5480769 0.1498890 0.2826334), wk = 0.0023697 k( 265) = ( 0.5512820 0.1406366 0.2878674), wk = 0.0023697 k( 266) = ( 0.5544872 0.1313842 0.2931013), wk = 0.0023697 k( 267) = ( 0.5576923 0.1221318 0.2983353), wk = 0.0023697 k( 268) = ( 0.5608974 0.1128794 0.3035692), wk = 0.0023697 k( 269) = ( 0.5641026 0.1036270 0.3088032), wk = 0.0023697 k( 270) = ( 0.5673077 0.0943746 0.3140371), wk = 0.0023697 k( 271) = ( 0.5705128 0.0851222 0.3192711), wk = 0.0023697 k( 272) = ( 0.5737180 0.0758697 0.3245051), wk = 0.0023697 k( 273) = ( 0.5769231 0.0666173 0.3297390), wk = 0.0023697 k( 274) = ( 0.5801282 0.0573649 0.3349730), wk = 0.0023697 k( 275) = ( 0.5833333 0.0481125 0.3402069), wk = 0.0023697 k( 276) = ( 0.5865385 0.0388601 0.3454409), wk = 0.0023697 k( 277) = ( 0.5897436 0.0296077 0.3506748), wk = 0.0023697 k( 278) = ( 0.5929487 0.0203553 0.3559088), wk = 0.0023697 k( 279) = ( 0.5961538 0.0111029 0.3611427), wk = 0.0023697 k( 280) = ( 0.5993590 0.0018505 0.3663767), wk = 0.0023697 k( 281) = ( 0.6025641 -0.0074019 0.3716106), wk = 0.0023697 k( 282) = ( 0.6057692 -0.0166543 0.3768446), wk = 0.0023697 k( 283) = ( 0.6089744 -0.0259067 0.3820785), wk = 0.0023697 k( 284) = ( 0.6121795 -0.0351591 0.3873125), wk = 0.0023697 k( 285) = ( 0.6153846 -0.0444116 0.3925464), wk = 0.0023697 k( 286) = ( 0.6185897 -0.0536640 0.3977804), wk = 0.0023697 k( 287) = ( 0.6217949 -0.0629164 0.4030143), wk = 0.0023697 k( 288) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0023697 k( 289) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0023697 k( 290) = ( 0.6195652 -0.0690310 0.4171232), wk = 0.0023697 k( 291) = ( 0.6141304 -0.0658932 0.4259982), wk = 0.0023697 k( 292) = ( 0.6086957 -0.0627555 0.4348732), wk = 0.0023697 k( 293) = ( 0.6032609 -0.0596177 0.4437481), wk = 0.0023697 k( 294) = ( 0.5978261 -0.0564799 0.4526231), wk = 0.0023697 k( 295) = ( 0.5923913 -0.0533421 0.4614981), wk = 0.0023697 k( 296) = ( 0.5869565 -0.0502044 0.4703730), wk = 0.0023697 k( 297) = ( 0.5815217 -0.0470666 0.4792480), wk = 0.0023697 k( 298) = ( 0.5760870 -0.0439288 0.4881230), wk = 0.0023697 k( 299) = ( 0.5706522 -0.0407910 0.4969979), wk = 0.0023697 k( 300) = ( 0.5652174 -0.0376533 0.5058729), wk = 0.0023697 k( 301) = ( 0.5597826 -0.0345155 0.5147478), wk = 0.0023697 k( 302) = ( 0.5543478 -0.0313777 0.5236228), wk = 0.0023697 k( 303) = ( 0.5489130 -0.0282400 0.5324978), wk = 0.0023697 k( 304) = ( 0.5434783 -0.0251022 0.5413727), wk = 0.0023697 k( 305) = ( 0.5380435 -0.0219644 0.5502477), wk = 0.0023697 k( 306) = ( 0.5326087 -0.0188266 0.5591227), wk = 0.0023697 k( 307) = ( 0.5271739 -0.0156889 0.5679976), wk = 0.0023697 k( 308) = ( 0.5217391 -0.0125511 0.5768726), wk = 0.0023697 k( 309) = ( 0.5163043 -0.0094133 0.5857475), wk = 0.0023697 k( 310) = ( 0.5108696 -0.0062755 0.5946225), wk = 0.0023697 k( 311) = ( 0.5054348 -0.0031378 0.6034975), wk = 0.0023697 k( 312) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0023697 k( 313) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0023697 k( 314) = ( 0.5000000 0.0064150 0.6033002), wk = 0.0023697 k( 315) = ( 0.5000000 0.0128300 0.5942281), wk = 0.0023697 k( 316) = ( 0.5000000 0.0192450 0.5851559), wk = 0.0023697 k( 317) = ( 0.5000000 0.0256600 0.5760837), wk = 0.0023697 k( 318) = ( 0.5000000 0.0320750 0.5670115), wk = 0.0023697 k( 319) = ( 0.5000000 0.0384900 0.5579393), wk = 0.0023697 k( 320) = ( 0.5000000 0.0449050 0.5488671), wk = 0.0023697 k( 321) = ( 0.5000000 0.0513200 0.5397950), wk = 0.0023697 k( 322) = ( 0.5000000 0.0577350 0.5307228), wk = 0.0023697 k( 323) = ( 0.5000000 0.0641500 0.5216506), wk = 0.0023697 k( 324) = ( 0.5000000 0.0705650 0.5125784), wk = 0.0023697 k( 325) = ( 0.5000000 0.0769800 0.5035062), wk = 0.0023697 k( 326) = ( 0.5000000 0.0833950 0.4944340), wk = 0.0023697 k( 327) = ( 0.5000000 0.0898100 0.4853619), wk = 0.0023697 k( 328) = ( 0.5000000 0.0962250 0.4762897), wk = 0.0023697 k( 329) = ( 0.5000000 0.1026400 0.4672175), wk = 0.0023697 k( 330) = ( 0.5000000 0.1090550 0.4581453), wk = 0.0023697 k( 331) = ( 0.5000000 0.1154701 0.4490731), wk = 0.0023697 k( 332) = ( 0.5000000 0.1218851 0.4400009), wk = 0.0023697 k( 333) = ( 0.5000000 0.1283001 0.4309288), wk = 0.0023697 k( 334) = ( 0.5000000 0.1347151 0.4218566), wk = 0.0023697 k( 335) = ( 0.5000000 0.1411301 0.4127844), wk = 0.0023697 k( 336) = ( 0.5000000 0.1475451 0.4037122), wk = 0.0023697 k( 337) = ( 0.5000000 0.1539601 0.3946400), wk = 0.0023697 k( 338) = ( 0.5000000 0.1603751 0.3855678), wk = 0.0023697 k( 339) = ( 0.5000000 0.1667901 0.3764957), wk = 0.0023697 k( 340) = ( 0.5000000 0.1732051 0.3674235), wk = 0.0023697 k( 341) = ( 0.5000000 0.1796201 0.3583513), wk = 0.0023697 k( 342) = ( 0.5000000 0.1860351 0.3492791), wk = 0.0023697 k( 343) = ( 0.5000000 0.1924501 0.3402069), wk = 0.0023697 k( 344) = ( 0.5000000 0.1988651 0.3311347), wk = 0.0023697 k( 345) = ( 0.5000000 0.2052801 0.3220625), wk = 0.0023697 k( 346) = ( 0.5000000 0.2116951 0.3129904), wk = 0.0023697 k( 347) = ( 0.5000000 0.2181101 0.3039182), wk = 0.0023697 k( 348) = ( 0.5000000 0.2245251 0.2948460), wk = 0.0023697 k( 349) = ( 0.5000000 0.2309401 0.2857738), wk = 0.0023697 k( 350) = ( 0.5000000 0.2373551 0.2767016), wk = 0.0023697 k( 351) = ( 0.5000000 0.2437701 0.2676294), wk = 0.0023697 k( 352) = ( 0.5000000 0.2501851 0.2585572), wk = 0.0023697 k( 353) = ( 0.5000000 0.2566001 0.2494851), wk = 0.0023697 k( 354) = ( 0.5000000 0.2630151 0.2404129), wk = 0.0023697 k( 355) = ( 0.5000000 0.2694301 0.2313407), wk = 0.0023697 k( 356) = ( 0.5000000 0.2758451 0.2222685), wk = 0.0023697 k( 357) = ( 0.5000000 0.2822601 0.2131963), wk = 0.0023697 k( 358) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0023697 k( 359) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0023697 k( 360) = ( 0.4967949 0.2868247 0.2145921), wk = 0.0023697 k( 361) = ( 0.4935897 0.2849742 0.2250600), wk = 0.0023697 k( 362) = ( 0.4903846 0.2831237 0.2355279), wk = 0.0023697 k( 363) = ( 0.4871795 0.2812732 0.2459958), wk = 0.0023697 k( 364) = ( 0.4839744 0.2794227 0.2564637), wk = 0.0023697 k( 365) = ( 0.4807692 0.2775722 0.2669316), wk = 0.0023697 k( 366) = ( 0.4775641 0.2757218 0.2773995), wk = 0.0023697 k( 367) = ( 0.4743590 0.2738713 0.2878674), wk = 0.0023697 k( 368) = ( 0.4711538 0.2720208 0.2983353), wk = 0.0023697 k( 369) = ( 0.4679487 0.2701703 0.3088032), wk = 0.0023697 k( 370) = ( 0.4647436 0.2683198 0.3192711), wk = 0.0023697 k( 371) = ( 0.4615385 0.2664694 0.3297390), wk = 0.0023697 k( 372) = ( 0.4583333 0.2646189 0.3402069), wk = 0.0023697 k( 373) = ( 0.4551282 0.2627684 0.3506748), wk = 0.0023697 k( 374) = ( 0.4519231 0.2609179 0.3611427), wk = 0.0023697 k( 375) = ( 0.4487179 0.2590674 0.3716106), wk = 0.0023697 k( 376) = ( 0.4455128 0.2572169 0.3820785), wk = 0.0023697 k( 377) = ( 0.4423077 0.2553665 0.3925464), wk = 0.0023697 k( 378) = ( 0.4391026 0.2535160 0.4030143), wk = 0.0023697 k( 379) = ( 0.4358974 0.2516655 0.4134822), wk = 0.0023697 k( 380) = ( 0.4326923 0.2498150 0.4239501), wk = 0.0023697 k( 381) = ( 0.4294872 0.2479645 0.4344181), wk = 0.0023697 k( 382) = ( 0.4262821 0.2461141 0.4448860), wk = 0.0023697 k( 383) = ( 0.4230769 0.2442636 0.4553539), wk = 0.0023697 k( 384) = ( 0.4198718 0.2424131 0.4658218), wk = 0.0023697 k( 385) = ( 0.4166667 0.2405626 0.4762897), wk = 0.0023697 k( 386) = ( 0.4134615 0.2387121 0.4867576), wk = 0.0023697 k( 387) = ( 0.4102564 0.2368616 0.4972255), wk = 0.0023697 k( 388) = ( 0.4070513 0.2350112 0.5076934), wk = 0.0023697 k( 389) = ( 0.4038462 0.2331607 0.5181613), wk = 0.0023697 k( 390) = ( 0.4006410 0.2313102 0.5286292), wk = 0.0023697 k( 391) = ( 0.3974359 0.2294597 0.5390971), wk = 0.0023697 k( 392) = ( 0.3942308 0.2276092 0.5495650), wk = 0.0023697 k( 393) = ( 0.3910256 0.2257588 0.5600329), wk = 0.0023697 k( 394) = ( 0.3878205 0.2239083 0.5705008), wk = 0.0023697 k( 395) = ( 0.3846154 0.2220578 0.5809687), wk = 0.0023697 k( 396) = ( 0.3814103 0.2202073 0.5914366), wk = 0.0023697 k( 397) = ( 0.3782051 0.2183568 0.6019045), wk = 0.0023697 k( 398) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0023697 k( 399) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0023697 k( 400) = ( 0.6195652 -0.0815821 0.4082483), wk = 0.0023697 k( 401) = ( 0.6141304 -0.0909954 0.4082483), wk = 0.0023697 k( 402) = ( 0.6086957 -0.1004087 0.4082483), wk = 0.0023697 k( 403) = ( 0.6032609 -0.1098221 0.4082483), wk = 0.0023697 k( 404) = ( 0.5978261 -0.1192354 0.4082483), wk = 0.0023697 k( 405) = ( 0.5923913 -0.1286487 0.4082483), wk = 0.0023697 k( 406) = ( 0.5869565 -0.1380620 0.4082483), wk = 0.0023697 k( 407) = ( 0.5815217 -0.1474753 0.4082483), wk = 0.0023697 k( 408) = ( 0.5760870 -0.1568887 0.4082483), wk = 0.0023697 k( 409) = ( 0.5706522 -0.1663020 0.4082483), wk = 0.0023697 k( 410) = ( 0.5652174 -0.1757153 0.4082483), wk = 0.0023697 k( 411) = ( 0.5597826 -0.1851286 0.4082483), wk = 0.0023697 k( 412) = ( 0.5543478 -0.1945419 0.4082483), wk = 0.0023697 k( 413) = ( 0.5489130 -0.2039553 0.4082483), wk = 0.0023697 k( 414) = ( 0.5434783 -0.2133686 0.4082483), wk = 0.0023697 k( 415) = ( 0.5380435 -0.2227819 0.4082483), wk = 0.0023697 k( 416) = ( 0.5326087 -0.2321952 0.4082483), wk = 0.0023697 k( 417) = ( 0.5271739 -0.2416085 0.4082483), wk = 0.0023697 k( 418) = ( 0.5217391 -0.2510219 0.4082483), wk = 0.0023697 k( 419) = ( 0.5163043 -0.2604352 0.4082483), wk = 0.0023697 k( 420) = ( 0.5108696 -0.2698485 0.4082483), wk = 0.0023697 k( 421) = ( 0.5054348 -0.2792618 0.4082483), wk = 0.0023697 k( 422) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0023697 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023697 k( 2) = ( 0.0078125 -0.0000000 0.0078125), wk = 0.0023697 k( 3) = ( 0.0156250 -0.0000000 0.0156250), wk = 0.0023697 k( 4) = ( 0.0234375 0.0000000 0.0234375), wk = 0.0023697 k( 5) = ( 0.0312500 -0.0000000 0.0312500), wk = 0.0023697 k( 6) = ( 0.0390625 0.0000000 0.0390625), wk = 0.0023697 k( 7) = ( 0.0468750 0.0000000 0.0468750), wk = 0.0023697 k( 8) = ( 0.0546875 -0.0000000 0.0546875), wk = 0.0023697 k( 9) = ( 0.0625000 -0.0000000 0.0625000), wk = 0.0023697 k( 10) = ( 0.0703125 -0.0000000 0.0703125), wk = 0.0023697 k( 11) = ( 0.0781250 0.0000000 0.0781250), wk = 0.0023697 k( 12) = ( 0.0859375 -0.0000000 0.0859375), wk = 0.0023697 k( 13) = ( 0.0937500 0.0000000 0.0937500), wk = 0.0023697 k( 14) = ( 0.1015625 -0.0000000 0.1015625), wk = 0.0023697 k( 15) = ( 0.1093750 -0.0000000 0.1093750), wk = 0.0023697 k( 16) = ( 0.1171875 0.0000000 0.1171875), wk = 0.0023697 k( 17) = ( 0.1250000 -0.0000000 0.1250000), wk = 0.0023697 k( 18) = ( 0.1328125 -0.0000000 0.1328125), wk = 0.0023697 k( 19) = ( 0.1406250 -0.0000000 0.1406250), wk = 0.0023697 k( 20) = ( 0.1484375 -0.0000000 0.1484375), wk = 0.0023697 k( 21) = ( 0.1562500 0.0000000 0.1562500), wk = 0.0023697 k( 22) = ( 0.1640625 -0.0000000 0.1640625), wk = 0.0023697 k( 23) = ( 0.1718750 -0.0000000 0.1718750), wk = 0.0023697 k( 24) = ( 0.1796875 0.0000000 0.1796875), wk = 0.0023697 k( 25) = ( 0.1875000 0.0000000 0.1875000), wk = 0.0023697 k( 26) = ( 0.1953125 -0.0000000 0.1953125), wk = 0.0023697 k( 27) = ( 0.2031250 -0.0000000 0.2031250), wk = 0.0023697 k( 28) = ( 0.2109375 -0.0000000 0.2109375), wk = 0.0023697 k( 29) = ( 0.2187500 -0.0000000 0.2187500), wk = 0.0023697 k( 30) = ( 0.2265625 -0.0000000 0.2265625), wk = 0.0023697 k( 31) = ( 0.2343750 0.0000000 0.2343750), wk = 0.0023697 k( 32) = ( 0.2421875 0.0000000 0.2421875), wk = 0.0023697 k( 33) = ( 0.2500000 -0.0000000 0.2500000), wk = 0.0023697 k( 34) = ( 0.2578125 -0.0000000 0.2578125), wk = 0.0023697 k( 35) = ( 0.2656250 -0.0000000 0.2656250), wk = 0.0023697 k( 36) = ( 0.2734375 -0.0000000 0.2734375), wk = 0.0023697 k( 37) = ( 0.2812500 -0.0000000 0.2812500), wk = 0.0023697 k( 38) = ( 0.2890625 -0.0000000 0.2890625), wk = 0.0023697 k( 39) = ( 0.2968750 -0.0000000 0.2968750), wk = 0.0023697 k( 40) = ( 0.3046875 -0.0000000 0.3046875), wk = 0.0023697 k( 41) = ( 0.3125000 0.0000000 0.3125000), wk = 0.0023697 k( 42) = ( 0.3203125 -0.0000000 0.3203125), wk = 0.0023697 k( 43) = ( 0.3281250 -0.0000000 0.3281250), wk = 0.0023697 k( 44) = ( 0.3359375 -0.0000000 0.3359375), wk = 0.0023697 k( 45) = ( 0.3437500 -0.0000000 0.3437500), wk = 0.0023697 k( 46) = ( 0.3515625 -0.0000000 0.3515625), wk = 0.0023697 k( 47) = ( 0.3593750 0.0000000 0.3593750), wk = 0.0023697 k( 48) = ( 0.3671875 0.0000000 0.3671875), wk = 0.0023697 k( 49) = ( 0.3750000 0.0000000 0.3750000), wk = 0.0023697 k( 50) = ( 0.3828125 -0.0000000 0.3828125), wk = 0.0023697 k( 51) = ( 0.3906250 -0.0000000 0.3906250), wk = 0.0023697 k( 52) = ( 0.3984375 -0.0000000 0.3984375), wk = 0.0023697 k( 53) = ( 0.4062500 -0.0000000 0.4062500), wk = 0.0023697 k( 54) = ( 0.4140625 -0.0000000 0.4140625), wk = 0.0023697 k( 55) = ( 0.4218750 -0.0000000 0.4218750), wk = 0.0023697 k( 56) = ( 0.4296875 -0.0000000 0.4296875), wk = 0.0023697 k( 57) = ( 0.4375000 -0.0000000 0.4375000), wk = 0.0023697 k( 58) = ( 0.4453125 -0.0000000 0.4453125), wk = 0.0023697 k( 59) = ( 0.4531250 -0.0000000 0.4531250), wk = 0.0023697 k( 60) = ( 0.4609375 -0.0000000 0.4609375), wk = 0.0023697 k( 61) = ( 0.4687500 0.0000000 0.4687500), wk = 0.0023697 k( 62) = ( 0.4765625 -0.0000000 0.4765625), wk = 0.0023697 k( 63) = ( 0.4843750 0.0000000 0.4843750), wk = 0.0023697 k( 64) = ( 0.4921875 -0.0000000 0.4921875), wk = 0.0023697 k( 65) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0023697 k( 66) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0023697 k( 67) = ( 0.5000000 0.0078125 0.5078125), wk = 0.0023697 k( 68) = ( 0.5000000 0.0156250 0.5156250), wk = 0.0023697 k( 69) = ( 0.5000000 0.0234375 0.5234375), wk = 0.0023697 k( 70) = ( 0.5000000 0.0312500 0.5312500), wk = 0.0023697 k( 71) = ( 0.5000000 0.0390625 0.5390625), wk = 0.0023697 k( 72) = ( 0.5000000 0.0468750 0.5468750), wk = 0.0023697 k( 73) = ( 0.5000000 0.0546875 0.5546875), wk = 0.0023697 k( 74) = ( 0.5000000 0.0625000 0.5625000), wk = 0.0023697 k( 75) = ( 0.5000000 0.0703125 0.5703125), wk = 0.0023697 k( 76) = ( 0.5000000 0.0781250 0.5781250), wk = 0.0023697 k( 77) = ( 0.5000000 0.0859375 0.5859375), wk = 0.0023697 k( 78) = ( 0.5000000 0.0937500 0.5937500), wk = 0.0023697 k( 79) = ( 0.5000000 0.1015625 0.6015625), wk = 0.0023697 k( 80) = ( 0.5000000 0.1093750 0.6093750), wk = 0.0023697 k( 81) = ( 0.5000000 0.1171875 0.6171875), wk = 0.0023697 k( 82) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0023697 k( 83) = ( 0.5000000 0.1328125 0.6328125), wk = 0.0023697 k( 84) = ( 0.5000000 0.1406250 0.6406250), wk = 0.0023697 k( 85) = ( 0.5000000 0.1484375 0.6484375), wk = 0.0023697 k( 86) = ( 0.5000000 0.1562500 0.6562500), wk = 0.0023697 k( 87) = ( 0.5000000 0.1640625 0.6640625), wk = 0.0023697 k( 88) = ( 0.5000000 0.1718750 0.6718750), wk = 0.0023697 k( 89) = ( 0.5000000 0.1796875 0.6796875), wk = 0.0023697 k( 90) = ( 0.5000000 0.1875000 0.6875000), wk = 0.0023697 k( 91) = ( 0.5000000 0.1953125 0.6953125), wk = 0.0023697 k( 92) = ( 0.5000000 0.2031250 0.7031250), wk = 0.0023697 k( 93) = ( 0.5000000 0.2109375 0.7109375), wk = 0.0023697 k( 94) = ( 0.5000000 0.2187500 0.7187500), wk = 0.0023697 k( 95) = ( 0.5000000 0.2265625 0.7265625), wk = 0.0023697 k( 96) = ( 0.5000000 0.2343750 0.7343750), wk = 0.0023697 k( 97) = ( 0.5000000 0.2421875 0.7421875), wk = 0.0023697 k( 98) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0023697 k( 99) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0023697 k( 100) = ( 0.4945652 0.2554348 0.7500000), wk = 0.0023697 k( 101) = ( 0.4891304 0.2608696 0.7500000), wk = 0.0023697 k( 102) = ( 0.4836956 0.2663043 0.7500000), wk = 0.0023697 k( 103) = ( 0.4782609 0.2717391 0.7500000), wk = 0.0023697 k( 104) = ( 0.4728261 0.2771739 0.7500000), wk = 0.0023697 k( 105) = ( 0.4673913 0.2826087 0.7500000), wk = 0.0023697 k( 106) = ( 0.4619565 0.2880435 0.7500000), wk = 0.0023697 k( 107) = ( 0.4565217 0.2934783 0.7500000), wk = 0.0023697 k( 108) = ( 0.4510870 0.2989130 0.7500000), wk = 0.0023697 k( 109) = ( 0.4456522 0.3043478 0.7500000), wk = 0.0023697 k( 110) = ( 0.4402174 0.3097826 0.7500000), wk = 0.0023697 k( 111) = ( 0.4347826 0.3152174 0.7500000), wk = 0.0023697 k( 112) = ( 0.4293478 0.3206522 0.7500000), wk = 0.0023697 k( 113) = ( 0.4239130 0.3260870 0.7500000), wk = 0.0023697 k( 114) = ( 0.4184783 0.3315217 0.7500000), wk = 0.0023697 k( 115) = ( 0.4130435 0.3369565 0.7500000), wk = 0.0023697 k( 116) = ( 0.4076087 0.3423913 0.7500000), wk = 0.0023697 k( 117) = ( 0.4021739 0.3478261 0.7500000), wk = 0.0023697 k( 118) = ( 0.3967391 0.3532609 0.7500000), wk = 0.0023697 k( 119) = ( 0.3913044 0.3586956 0.7500000), wk = 0.0023697 k( 120) = ( 0.3858696 0.3641304 0.7500000), wk = 0.0023697 k( 121) = ( 0.3804348 0.3695652 0.7500000), wk = 0.0023697 k( 122) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0023697 k( 123) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0023697 k( 124) = ( 0.3694853 0.3694853 0.7389706), wk = 0.0023697 k( 125) = ( 0.3639706 0.3639706 0.7279412), wk = 0.0023697 k( 126) = ( 0.3584559 0.3584559 0.7169118), wk = 0.0023697 k( 127) = ( 0.3529412 0.3529412 0.7058823), wk = 0.0023697 k( 128) = ( 0.3474265 0.3474265 0.6948529), wk = 0.0023697 k( 129) = ( 0.3419118 0.3419118 0.6838235), wk = 0.0023697 k( 130) = ( 0.3363971 0.3363971 0.6727941), wk = 0.0023697 k( 131) = ( 0.3308823 0.3308823 0.6617647), wk = 0.0023697 k( 132) = ( 0.3253677 0.3253677 0.6507353), wk = 0.0023697 k( 133) = ( 0.3198529 0.3198529 0.6397059), wk = 0.0023697 k( 134) = ( 0.3143382 0.3143382 0.6286765), wk = 0.0023697 k( 135) = ( 0.3088235 0.3088235 0.6176471), wk = 0.0023697 k( 136) = ( 0.3033088 0.3033088 0.6066177), wk = 0.0023697 k( 137) = ( 0.2977941 0.2977941 0.5955882), wk = 0.0023697 k( 138) = ( 0.2922794 0.2922794 0.5845588), wk = 0.0023697 k( 139) = ( 0.2867647 0.2867647 0.5735294), wk = 0.0023697 k( 140) = ( 0.2812500 0.2812500 0.5625000), wk = 0.0023697 k( 141) = ( 0.2757353 0.2757353 0.5514706), wk = 0.0023697 k( 142) = ( 0.2702206 0.2702206 0.5404412), wk = 0.0023697 k( 143) = ( 0.2647059 0.2647059 0.5294118), wk = 0.0023697 k( 144) = ( 0.2591912 0.2591912 0.5183823), wk = 0.0023697 k( 145) = ( 0.2536765 0.2536765 0.5073529), wk = 0.0023697 k( 146) = ( 0.2481618 0.2481618 0.4963235), wk = 0.0023697 k( 147) = ( 0.2426471 0.2426471 0.4852941), wk = 0.0023697 k( 148) = ( 0.2371323 0.2371323 0.4742647), wk = 0.0023697 k( 149) = ( 0.2316177 0.2316177 0.4632353), wk = 0.0023697 k( 150) = ( 0.2261029 0.2261029 0.4522059), wk = 0.0023697 k( 151) = ( 0.2205882 0.2205882 0.4411765), wk = 0.0023697 k( 152) = ( 0.2150735 0.2150735 0.4301471), wk = 0.0023697 k( 153) = ( 0.2095588 0.2095588 0.4191177), wk = 0.0023697 k( 154) = ( 0.2040441 0.2040441 0.4080882), wk = 0.0023697 k( 155) = ( 0.1985294 0.1985294 0.3970588), wk = 0.0023697 k( 156) = ( 0.1930147 0.1930147 0.3860294), wk = 0.0023697 k( 157) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0023697 k( 158) = ( 0.1819853 0.1819853 0.3639706), wk = 0.0023697 k( 159) = ( 0.1764706 0.1764706 0.3529412), wk = 0.0023697 k( 160) = ( 0.1709559 0.1709559 0.3419118), wk = 0.0023697 k( 161) = ( 0.1654412 0.1654412 0.3308823), wk = 0.0023697 k( 162) = ( 0.1599265 0.1599265 0.3198529), wk = 0.0023697 k( 163) = ( 0.1544118 0.1544118 0.3088235), wk = 0.0023697 k( 164) = ( 0.1488971 0.1488971 0.2977941), wk = 0.0023697 k( 165) = ( 0.1433823 0.1433823 0.2867647), wk = 0.0023697 k( 166) = ( 0.1378677 0.1378677 0.2757353), wk = 0.0023697 k( 167) = ( 0.1323529 0.1323529 0.2647059), wk = 0.0023697 k( 168) = ( 0.1268382 0.1268382 0.2536765), wk = 0.0023697 k( 169) = ( 0.1213235 0.1213235 0.2426471), wk = 0.0023697 k( 170) = ( 0.1158088 0.1158088 0.2316176), wk = 0.0023697 k( 171) = ( 0.1102941 0.1102941 0.2205882), wk = 0.0023697 k( 172) = ( 0.1047794 0.1047794 0.2095588), wk = 0.0023697 k( 173) = ( 0.0992647 0.0992647 0.1985294), wk = 0.0023697 k( 174) = ( 0.0937500 0.0937500 0.1875000), wk = 0.0023697 k( 175) = ( 0.0882353 0.0882353 0.1764706), wk = 0.0023697 k( 176) = ( 0.0827206 0.0827206 0.1654412), wk = 0.0023697 k( 177) = ( 0.0772059 0.0772059 0.1544118), wk = 0.0023697 k( 178) = ( 0.0716912 0.0716912 0.1433823), wk = 0.0023697 k( 179) = ( 0.0661765 0.0661765 0.1323529), wk = 0.0023697 k( 180) = ( 0.0606618 0.0606618 0.1213235), wk = 0.0023697 k( 181) = ( 0.0551471 0.0551471 0.1102941), wk = 0.0023697 k( 182) = ( 0.0496323 0.0496323 0.0992647), wk = 0.0023697 k( 183) = ( 0.0441177 0.0441176 0.0882353), wk = 0.0023697 k( 184) = ( 0.0386029 0.0386029 0.0772059), wk = 0.0023697 k( 185) = ( 0.0330882 0.0330882 0.0661765), wk = 0.0023697 k( 186) = ( 0.0275735 0.0275735 0.0551471), wk = 0.0023697 k( 187) = ( 0.0220588 0.0220588 0.0441176), wk = 0.0023697 k( 188) = ( 0.0165441 0.0165441 0.0330882), wk = 0.0023697 k( 189) = ( 0.0110294 0.0110294 0.0220588), wk = 0.0023697 k( 190) = ( 0.0055147 0.0055147 0.0110294), wk = 0.0023697 k( 191) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023697 k( 192) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023697 k( 193) = ( 0.0089286 0.0089286 0.0089286), wk = 0.0023697 k( 194) = ( 0.0178571 0.0178571 0.0178571), wk = 0.0023697 k( 195) = ( 0.0267857 0.0267857 0.0267857), wk = 0.0023697 k( 196) = ( 0.0357143 0.0357143 0.0357143), wk = 0.0023697 k( 197) = ( 0.0446429 0.0446429 0.0446429), wk = 0.0023697 k( 198) = ( 0.0535714 0.0535714 0.0535714), wk = 0.0023697 k( 199) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0023697 k( 200) = ( 0.0714286 0.0714286 0.0714286), wk = 0.0023697 k( 201) = ( 0.0803571 0.0803571 0.0803571), wk = 0.0023697 k( 202) = ( 0.0892857 0.0892857 0.0892857), wk = 0.0023697 k( 203) = ( 0.0982143 0.0982143 0.0982143), wk = 0.0023697 k( 204) = ( 0.1071429 0.1071429 0.1071429), wk = 0.0023697 k( 205) = ( 0.1160714 0.1160714 0.1160714), wk = 0.0023697 k( 206) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0023697 k( 207) = ( 0.1339286 0.1339286 0.1339286), wk = 0.0023697 k( 208) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0023697 k( 209) = ( 0.1517857 0.1517857 0.1517857), wk = 0.0023697 k( 210) = ( 0.1607143 0.1607143 0.1607143), wk = 0.0023697 k( 211) = ( 0.1696429 0.1696429 0.1696429), wk = 0.0023697 k( 212) = ( 0.1785714 0.1785714 0.1785714), wk = 0.0023697 k( 213) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0023697 k( 214) = ( 0.1964286 0.1964286 0.1964286), wk = 0.0023697 k( 215) = ( 0.2053571 0.2053571 0.2053571), wk = 0.0023697 k( 216) = ( 0.2142857 0.2142857 0.2142857), wk = 0.0023697 k( 217) = ( 0.2232143 0.2232143 0.2232143), wk = 0.0023697 k( 218) = ( 0.2321429 0.2321429 0.2321429), wk = 0.0023697 k( 219) = ( 0.2410714 0.2410714 0.2410714), wk = 0.0023697 k( 220) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0023697 k( 221) = ( 0.2589286 0.2589286 0.2589286), wk = 0.0023697 k( 222) = ( 0.2678571 0.2678571 0.2678571), wk = 0.0023697 k( 223) = ( 0.2767857 0.2767857 0.2767857), wk = 0.0023697 k( 224) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0023697 k( 225) = ( 0.2946429 0.2946429 0.2946429), wk = 0.0023697 k( 226) = ( 0.3035714 0.3035714 0.3035714), wk = 0.0023697 k( 227) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0023697 k( 228) = ( 0.3214286 0.3214286 0.3214286), wk = 0.0023697 k( 229) = ( 0.3303571 0.3303571 0.3303571), wk = 0.0023697 k( 230) = ( 0.3392857 0.3392857 0.3392857), wk = 0.0023697 k( 231) = ( 0.3482143 0.3482143 0.3482143), wk = 0.0023697 k( 232) = ( 0.3571429 0.3571429 0.3571429), wk = 0.0023697 k( 233) = ( 0.3660714 0.3660714 0.3660714), wk = 0.0023697 k( 234) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0023697 k( 235) = ( 0.3839286 0.3839286 0.3839286), wk = 0.0023697 k( 236) = ( 0.3928571 0.3928571 0.3928571), wk = 0.0023697 k( 237) = ( 0.4017857 0.4017857 0.4017857), wk = 0.0023697 k( 238) = ( 0.4107143 0.4107143 0.4107143), wk = 0.0023697 k( 239) = ( 0.4196429 0.4196429 0.4196429), wk = 0.0023697 k( 240) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0023697 k( 241) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0023697 k( 242) = ( 0.4464286 0.4464286 0.4464286), wk = 0.0023697 k( 243) = ( 0.4553571 0.4553571 0.4553571), wk = 0.0023697 k( 244) = ( 0.4642857 0.4642857 0.4642857), wk = 0.0023697 k( 245) = ( 0.4732143 0.4732143 0.4732143), wk = 0.0023697 k( 246) = ( 0.4821429 0.4821429 0.4821429), wk = 0.0023697 k( 247) = ( 0.4910714 0.4910714 0.4910714), wk = 0.0023697 k( 248) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0023697 k( 249) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0023697 k( 250) = ( 0.5032051 0.4935897 0.5032051), wk = 0.0023697 k( 251) = ( 0.5064103 0.4871795 0.5064103), wk = 0.0023697 k( 252) = ( 0.5096154 0.4807692 0.5096154), wk = 0.0023697 k( 253) = ( 0.5128205 0.4743590 0.5128205), wk = 0.0023697 k( 254) = ( 0.5160256 0.4679487 0.5160256), wk = 0.0023697 k( 255) = ( 0.5192308 0.4615385 0.5192308), wk = 0.0023697 k( 256) = ( 0.5224359 0.4551282 0.5224359), wk = 0.0023697 k( 257) = ( 0.5256410 0.4487179 0.5256410), wk = 0.0023697 k( 258) = ( 0.5288462 0.4423077 0.5288462), wk = 0.0023697 k( 259) = ( 0.5320513 0.4358974 0.5320513), wk = 0.0023697 k( 260) = ( 0.5352564 0.4294872 0.5352564), wk = 0.0023697 k( 261) = ( 0.5384615 0.4230769 0.5384615), wk = 0.0023697 k( 262) = ( 0.5416667 0.4166667 0.5416667), wk = 0.0023697 k( 263) = ( 0.5448718 0.4102564 0.5448718), wk = 0.0023697 k( 264) = ( 0.5480769 0.4038462 0.5480769), wk = 0.0023697 k( 265) = ( 0.5512820 0.3974359 0.5512820), wk = 0.0023697 k( 266) = ( 0.5544872 0.3910256 0.5544872), wk = 0.0023697 k( 267) = ( 0.5576923 0.3846154 0.5576923), wk = 0.0023697 k( 268) = ( 0.5608974 0.3782051 0.5608974), wk = 0.0023697 k( 269) = ( 0.5641026 0.3717949 0.5641026), wk = 0.0023697 k( 270) = ( 0.5673077 0.3653846 0.5673077), wk = 0.0023697 k( 271) = ( 0.5705128 0.3589744 0.5705128), wk = 0.0023697 k( 272) = ( 0.5737180 0.3525641 0.5737179), wk = 0.0023697 k( 273) = ( 0.5769231 0.3461538 0.5769231), wk = 0.0023697 k( 274) = ( 0.5801282 0.3397436 0.5801282), wk = 0.0023697 k( 275) = ( 0.5833333 0.3333333 0.5833333), wk = 0.0023697 k( 276) = ( 0.5865385 0.3269231 0.5865385), wk = 0.0023697 k( 277) = ( 0.5897436 0.3205128 0.5897436), wk = 0.0023697 k( 278) = ( 0.5929487 0.3141026 0.5929487), wk = 0.0023697 k( 279) = ( 0.5961538 0.3076923 0.5961538), wk = 0.0023697 k( 280) = ( 0.5993590 0.3012821 0.5993590), wk = 0.0023697 k( 281) = ( 0.6025641 0.2948718 0.6025641), wk = 0.0023697 k( 282) = ( 0.6057692 0.2884615 0.6057692), wk = 0.0023697 k( 283) = ( 0.6089744 0.2820513 0.6089744), wk = 0.0023697 k( 284) = ( 0.6121795 0.2756410 0.6121795), wk = 0.0023697 k( 285) = ( 0.6153846 0.2692308 0.6153846), wk = 0.0023697 k( 286) = ( 0.6185897 0.2628205 0.6185897), wk = 0.0023697 k( 287) = ( 0.6217949 0.2564103 0.6217949), wk = 0.0023697 k( 288) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0023697 k( 289) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0023697 k( 290) = ( 0.6195652 0.2500000 0.6304348), wk = 0.0023697 k( 291) = ( 0.6141304 0.2500000 0.6358696), wk = 0.0023697 k( 292) = ( 0.6086957 0.2500000 0.6413043), wk = 0.0023697 k( 293) = ( 0.6032609 0.2500000 0.6467391), wk = 0.0023697 k( 294) = ( 0.5978261 0.2500000 0.6521739), wk = 0.0023697 k( 295) = ( 0.5923913 0.2500000 0.6576087), wk = 0.0023697 k( 296) = ( 0.5869565 0.2500000 0.6630435), wk = 0.0023697 k( 297) = ( 0.5815217 0.2500000 0.6684783), wk = 0.0023697 k( 298) = ( 0.5760870 0.2500000 0.6739130), wk = 0.0023697 k( 299) = ( 0.5706522 0.2500000 0.6793478), wk = 0.0023697 k( 300) = ( 0.5652174 0.2500000 0.6847826), wk = 0.0023697 k( 301) = ( 0.5597826 0.2500000 0.6902174), wk = 0.0023697 k( 302) = ( 0.5543478 0.2500000 0.6956522), wk = 0.0023697 k( 303) = ( 0.5489130 0.2500000 0.7010870), wk = 0.0023697 k( 304) = ( 0.5434783 0.2500000 0.7065217), wk = 0.0023697 k( 305) = ( 0.5380435 0.2500000 0.7119565), wk = 0.0023697 k( 306) = ( 0.5326087 0.2500000 0.7173913), wk = 0.0023697 k( 307) = ( 0.5271739 0.2500000 0.7228261), wk = 0.0023697 k( 308) = ( 0.5217391 0.2500000 0.7282609), wk = 0.0023697 k( 309) = ( 0.5163043 0.2500000 0.7336956), wk = 0.0023697 k( 310) = ( 0.5108696 0.2500000 0.7391304), wk = 0.0023697 k( 311) = ( 0.5054348 0.2500000 0.7445652), wk = 0.0023697 k( 312) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0023697 k( 313) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0023697 k( 314) = ( 0.5000000 0.2555556 0.7444444), wk = 0.0023697 k( 315) = ( 0.5000000 0.2611111 0.7388889), wk = 0.0023697 k( 316) = ( 0.5000000 0.2666667 0.7333333), wk = 0.0023697 k( 317) = ( 0.5000000 0.2722222 0.7277778), wk = 0.0023697 k( 318) = ( 0.5000000 0.2777778 0.7222222), wk = 0.0023697 k( 319) = ( 0.5000000 0.2833333 0.7166667), wk = 0.0023697 k( 320) = ( 0.5000000 0.2888889 0.7111111), wk = 0.0023697 k( 321) = ( 0.5000000 0.2944444 0.7055556), wk = 0.0023697 k( 322) = ( 0.5000000 0.3000000 0.7000000), wk = 0.0023697 k( 323) = ( 0.5000000 0.3055556 0.6944444), wk = 0.0023697 k( 324) = ( 0.5000000 0.3111111 0.6888889), wk = 0.0023697 k( 325) = ( 0.5000000 0.3166667 0.6833333), wk = 0.0023697 k( 326) = ( 0.5000000 0.3222222 0.6777778), wk = 0.0023697 k( 327) = ( 0.5000000 0.3277778 0.6722222), wk = 0.0023697 k( 328) = ( 0.5000000 0.3333333 0.6666667), wk = 0.0023697 k( 329) = ( 0.5000000 0.3388889 0.6611111), wk = 0.0023697 k( 330) = ( 0.5000000 0.3444444 0.6555556), wk = 0.0023697 k( 331) = ( 0.5000000 0.3500000 0.6500000), wk = 0.0023697 k( 332) = ( 0.5000000 0.3555556 0.6444444), wk = 0.0023697 k( 333) = ( 0.5000000 0.3611111 0.6388889), wk = 0.0023697 k( 334) = ( 0.5000000 0.3666667 0.6333333), wk = 0.0023697 k( 335) = ( 0.5000000 0.3722222 0.6277778), wk = 0.0023697 k( 336) = ( 0.5000000 0.3777778 0.6222222), wk = 0.0023697 k( 337) = ( 0.5000000 0.3833333 0.6166667), wk = 0.0023697 k( 338) = ( 0.5000000 0.3888889 0.6111111), wk = 0.0023697 k( 339) = ( 0.5000000 0.3944444 0.6055556), wk = 0.0023697 k( 340) = ( 0.5000000 0.4000000 0.6000000), wk = 0.0023697 k( 341) = ( 0.5000000 0.4055556 0.5944444), wk = 0.0023697 k( 342) = ( 0.5000000 0.4111111 0.5888889), wk = 0.0023697 k( 343) = ( 0.5000000 0.4166667 0.5833333), wk = 0.0023697 k( 344) = ( 0.5000000 0.4222222 0.5777778), wk = 0.0023697 k( 345) = ( 0.5000000 0.4277778 0.5722222), wk = 0.0023697 k( 346) = ( 0.5000000 0.4333333 0.5666667), wk = 0.0023697 k( 347) = ( 0.5000000 0.4388889 0.5611111), wk = 0.0023697 k( 348) = ( 0.5000000 0.4444444 0.5555556), wk = 0.0023697 k( 349) = ( 0.5000000 0.4500000 0.5500000), wk = 0.0023697 k( 350) = ( 0.5000000 0.4555556 0.5444444), wk = 0.0023697 k( 351) = ( 0.5000000 0.4611111 0.5388889), wk = 0.0023697 k( 352) = ( 0.5000000 0.4666667 0.5333333), wk = 0.0023697 k( 353) = ( 0.5000000 0.4722222 0.5277778), wk = 0.0023697 k( 354) = ( 0.5000000 0.4777778 0.5222222), wk = 0.0023697 k( 355) = ( 0.5000000 0.4833333 0.5166667), wk = 0.0023697 k( 356) = ( 0.5000000 0.4888889 0.5111111), wk = 0.0023697 k( 357) = ( 0.5000000 0.4944444 0.5055556), wk = 0.0023697 k( 358) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0023697 k( 359) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0023697 k( 360) = ( 0.4967949 0.4967949 0.5064103), wk = 0.0023697 k( 361) = ( 0.4935897 0.4935897 0.5128205), wk = 0.0023697 k( 362) = ( 0.4903846 0.4903846 0.5192308), wk = 0.0023697 k( 363) = ( 0.4871795 0.4871795 0.5256410), wk = 0.0023697 k( 364) = ( 0.4839744 0.4839744 0.5320513), wk = 0.0023697 k( 365) = ( 0.4807692 0.4807692 0.5384615), wk = 0.0023697 k( 366) = ( 0.4775641 0.4775641 0.5448718), wk = 0.0023697 k( 367) = ( 0.4743590 0.4743590 0.5512820), wk = 0.0023697 k( 368) = ( 0.4711538 0.4711538 0.5576923), wk = 0.0023697 k( 369) = ( 0.4679487 0.4679487 0.5641026), wk = 0.0023697 k( 370) = ( 0.4647436 0.4647436 0.5705128), wk = 0.0023697 k( 371) = ( 0.4615385 0.4615385 0.5769231), wk = 0.0023697 k( 372) = ( 0.4583333 0.4583333 0.5833333), wk = 0.0023697 k( 373) = ( 0.4551282 0.4551282 0.5897436), wk = 0.0023697 k( 374) = ( 0.4519231 0.4519231 0.5961538), wk = 0.0023697 k( 375) = ( 0.4487179 0.4487179 0.6025641), wk = 0.0023697 k( 376) = ( 0.4455128 0.4455128 0.6089744), wk = 0.0023697 k( 377) = ( 0.4423077 0.4423077 0.6153846), wk = 0.0023697 k( 378) = ( 0.4391026 0.4391026 0.6217949), wk = 0.0023697 k( 379) = ( 0.4358974 0.4358974 0.6282051), wk = 0.0023697 k( 380) = ( 0.4326923 0.4326923 0.6346154), wk = 0.0023697 k( 381) = ( 0.4294872 0.4294872 0.6410256), wk = 0.0023697 k( 382) = ( 0.4262821 0.4262821 0.6474359), wk = 0.0023697 k( 383) = ( 0.4230769 0.4230769 0.6538461), wk = 0.0023697 k( 384) = ( 0.4198718 0.4198718 0.6602564), wk = 0.0023697 k( 385) = ( 0.4166667 0.4166667 0.6666667), wk = 0.0023697 k( 386) = ( 0.4134615 0.4134615 0.6730769), wk = 0.0023697 k( 387) = ( 0.4102564 0.4102564 0.6794872), wk = 0.0023697 k( 388) = ( 0.4070513 0.4070513 0.6858974), wk = 0.0023697 k( 389) = ( 0.4038462 0.4038462 0.6923077), wk = 0.0023697 k( 390) = ( 0.4006410 0.4006410 0.6987180), wk = 0.0023697 k( 391) = ( 0.3974359 0.3974359 0.7051282), wk = 0.0023697 k( 392) = ( 0.3942308 0.3942308 0.7115385), wk = 0.0023697 k( 393) = ( 0.3910256 0.3910256 0.7179487), wk = 0.0023697 k( 394) = ( 0.3878205 0.3878205 0.7243590), wk = 0.0023697 k( 395) = ( 0.3846154 0.3846154 0.7307692), wk = 0.0023697 k( 396) = ( 0.3814103 0.3814103 0.7371795), wk = 0.0023697 k( 397) = ( 0.3782051 0.3782051 0.7435897), wk = 0.0023697 k( 398) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0023697 k( 399) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0023697 k( 400) = ( 0.6195652 0.2391304 0.6195652), wk = 0.0023697 k( 401) = ( 0.6141304 0.2282609 0.6141304), wk = 0.0023697 k( 402) = ( 0.6086957 0.2173913 0.6086956), wk = 0.0023697 k( 403) = ( 0.6032609 0.2065217 0.6032609), wk = 0.0023697 k( 404) = ( 0.5978261 0.1956522 0.5978261), wk = 0.0023697 k( 405) = ( 0.5923913 0.1847826 0.5923913), wk = 0.0023697 k( 406) = ( 0.5869565 0.1739130 0.5869565), wk = 0.0023697 k( 407) = ( 0.5815217 0.1630435 0.5815217), wk = 0.0023697 k( 408) = ( 0.5760870 0.1521739 0.5760870), wk = 0.0023697 k( 409) = ( 0.5706522 0.1413043 0.5706522), wk = 0.0023697 k( 410) = ( 0.5652174 0.1304348 0.5652174), wk = 0.0023697 k( 411) = ( 0.5597826 0.1195652 0.5597826), wk = 0.0023697 k( 412) = ( 0.5543478 0.1086956 0.5543478), wk = 0.0023697 k( 413) = ( 0.5489130 0.0978261 0.5489130), wk = 0.0023697 k( 414) = ( 0.5434783 0.0869565 0.5434783), wk = 0.0023697 k( 415) = ( 0.5380435 0.0760870 0.5380435), wk = 0.0023697 k( 416) = ( 0.5326087 0.0652174 0.5326087), wk = 0.0023697 k( 417) = ( 0.5271739 0.0543478 0.5271739), wk = 0.0023697 k( 418) = ( 0.5217391 0.0434783 0.5217391), wk = 0.0023697 k( 419) = ( 0.5163043 0.0326087 0.5163043), wk = 0.0023697 k( 420) = ( 0.5108696 0.0217391 0.5108696), wk = 0.0023697 k( 421) = ( 0.5054348 0.0108696 0.5054348), wk = 0.0023697 k( 422) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0023697 Dense grid: 10657 G-vectors FFT dimensions: ( 32, 32, 32) Smooth grid: 8801 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 58, 22) NL pseudopotentials 0.02 Mb ( 29, 34) Each V/rho on FFT grid 0.02 Mb ( 1024) Each G-vector array 0.00 Mb ( 297) G-vector shells 0.00 Mb ( 133) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 58, 88) Each subspace H/S matrix 0.01 Mb ( 22, 22) Each matrix 0.02 Mb ( 34, 2, 22) The potential is recalculated from file : ./Pb.save/charge-density.dat Starting wfc are 18 randomized atomic wfcs + 4 random wfc 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 1.8 secs Computing kpt #: 3 total cpu time spent up to now is 1.9 secs Computing kpt #: 4 total cpu time spent up to now is 2.0 secs Computing kpt #: 5 total cpu time spent up to now is 2.1 secs Computing kpt #: 6 total cpu time spent up to now is 2.2 secs Computing kpt #: 7 total cpu time spent up to now is 2.3 secs Computing kpt #: 8 total cpu time spent up to now is 2.4 secs Computing kpt #: 9 total cpu time spent up to now is 2.5 secs Computing kpt #: 10 total cpu time spent up to now is 2.6 secs Computing kpt #: 11 total cpu time spent up to now is 2.7 secs Computing kpt #: 12 total cpu time spent up to now is 2.8 secs Computing kpt #: 13 total cpu time spent up to now is 3.0 secs Computing kpt #: 14 total cpu time spent up to now is 3.1 secs Computing kpt #: 15 total cpu time spent up to now is 3.2 secs Computing kpt #: 16 total cpu time spent up to now is 3.2 secs Computing kpt #: 17 total cpu time spent up to now is 3.3 secs Computing kpt #: 18 total cpu time spent up to now is 3.4 secs Computing kpt #: 19 total cpu time spent up to now is 3.5 secs Computing kpt #: 20 total cpu time spent up to now is 3.5 secs Computing kpt #: 21 total cpu time spent up to now is 3.6 secs Computing kpt #: 22 total cpu time spent up to now is 3.6 secs Computing kpt #: 23 total cpu time spent up to now is 3.7 secs Computing kpt #: 24 total cpu time spent up to now is 3.8 secs Computing kpt #: 25 total cpu time spent up to now is 3.8 secs Computing kpt #: 26 total cpu time spent up to now is 3.9 secs Computing kpt #: 27 total cpu time spent up to now is 3.9 secs Computing kpt #: 28 total cpu time spent up to now is 4.0 secs Computing kpt #: 29 total cpu time spent up to now is 4.1 secs Computing kpt #: 30 total cpu time spent up to now is 4.1 secs Computing kpt #: 31 total cpu time spent up to now is 4.2 secs Computing kpt #: 32 total cpu time spent up to now is 4.2 secs Computing kpt #: 33 total cpu time spent up to now is 4.3 secs Computing kpt #: 34 total cpu time spent up to now is 4.3 secs Computing kpt #: 35 total cpu time spent up to now is 4.4 secs Computing kpt #: 36 total cpu time spent up to now is 4.5 secs Computing kpt #: 37 total cpu time spent up to now is 4.5 secs Computing kpt #: 38 total cpu time spent up to now is 4.6 secs Computing kpt #: 39 total cpu time spent up to now is 4.6 secs Computing kpt #: 40 total cpu time spent up to now is 4.7 secs Computing kpt #: 41 total cpu time spent up to now is 4.7 secs Computing kpt #: 42 total cpu time spent up to now is 4.8 secs Computing kpt #: 43 total cpu time spent up to now is 4.8 secs Computing kpt #: 44 total cpu time spent up to now is 4.9 secs Computing kpt #: 45 total cpu time spent up to now is 4.9 secs Computing kpt #: 46 total cpu time spent up to now is 5.0 secs Computing kpt #: 47 total cpu time spent up to now is 5.0 secs Computing kpt #: 48 total cpu time spent up to now is 5.1 secs Computing kpt #: 49 total cpu time spent up to now is 5.2 secs Computing kpt #: 50 total cpu time spent up to now is 5.2 secs Computing kpt #: 51 total cpu time spent up to now is 5.3 secs Computing kpt #: 52 total cpu time spent up to now is 5.3 secs Computing kpt #: 53 total cpu time spent up to now is 5.4 secs Computing kpt #: 54 total cpu time spent up to now is 5.4 secs Computing kpt #: 55 total cpu time spent up to now is 5.5 secs Computing kpt #: 56 total cpu time spent up to now is 5.5 secs Computing kpt #: 57 total cpu time spent up to now is 5.6 secs Computing kpt #: 58 total cpu time spent up to now is 5.6 secs Computing kpt #: 59 total cpu time spent up to now is 5.7 secs Computing kpt #: 60 total cpu time spent up to now is 5.7 secs Computing kpt #: 61 total cpu time spent up to now is 5.8 secs Computing kpt #: 62 total cpu time spent up to now is 5.8 secs Computing kpt #: 63 total cpu time spent up to now is 5.9 secs Computing kpt #: 64 total cpu time spent up to now is 5.9 secs Computing kpt #: 65 total cpu time spent up to now is 6.0 secs Computing kpt #: 66 total cpu time spent up to now is 6.1 secs Computing kpt #: 67 total cpu time spent up to now is 6.1 secs Computing kpt #: 68 total cpu time spent up to now is 6.2 secs Computing kpt #: 69 total cpu time spent up to now is 6.2 secs Computing kpt #: 70 total cpu time spent up to now is 6.3 secs Computing kpt #: 71 total cpu time spent up to now is 6.3 secs Computing kpt #: 72 total cpu time spent up to now is 6.4 secs Computing kpt #: 73 total cpu time spent up to now is 6.4 secs Computing kpt #: 74 total cpu time spent up to now is 6.5 secs Computing kpt #: 75 total cpu time spent up to now is 6.5 secs Computing kpt #: 76 total cpu time spent up to now is 6.6 secs Computing kpt #: 77 total cpu time spent up to now is 6.6 secs Computing kpt #: 78 total cpu time spent up to now is 6.7 secs Computing kpt #: 79 total cpu time spent up to now is 6.7 secs Computing kpt #: 80 total cpu time spent up to now is 6.8 secs Computing kpt #: 81 total cpu time spent up to now is 6.9 secs Computing kpt #: 82 total cpu time spent up to now is 6.9 secs Computing kpt #: 83 total cpu time spent up to now is 7.0 secs Computing kpt #: 84 total cpu time spent up to now is 7.0 secs Computing kpt #: 85 total cpu time spent up to now is 7.1 secs Computing kpt #: 86 total cpu time spent up to now is 7.2 secs Computing kpt #: 87 total cpu time spent up to now is 7.2 secs Computing kpt #: 88 total cpu time spent up to now is 7.3 secs Computing kpt #: 89 total cpu time spent up to now is 7.3 secs Computing kpt #: 90 total cpu time spent up to now is 7.4 secs Computing kpt #: 91 total cpu time spent up to now is 7.5 secs Computing kpt #: 92 total cpu time spent up to now is 7.5 secs Computing kpt #: 93 total cpu time spent up to now is 7.6 secs Computing kpt #: 94 total cpu time spent up to now is 7.7 secs Computing kpt #: 95 total cpu time spent up to now is 7.7 secs Computing kpt #: 96 total cpu time spent up to now is 7.8 secs Computing kpt #: 97 total cpu time spent up to now is 7.9 secs Computing kpt #: 98 total cpu time spent up to now is 8.4 secs Computing kpt #: 99 total cpu time spent up to now is 8.5 secs Computing kpt #: 100 total cpu time spent up to now is 8.6 secs Computing kpt #: 101 total cpu time spent up to now is 8.7 secs Computing kpt #: 102 total cpu time spent up to now is 8.7 secs Computing kpt #: 103 total cpu time spent up to now is 8.8 secs Computing kpt #: 104 total cpu time spent up to now is 8.9 secs Computing kpt #: 105 total cpu time spent up to now is 9.0 secs Computing kpt #: 106 total cpu time spent up to now is 9.0 secs Computing kpt #: 107 total cpu time spent up to now is 9.1 secs Computing kpt #: 108 total cpu time spent up to now is 9.2 secs Computing kpt #: 109 total cpu time spent up to now is 9.3 secs Computing kpt #: 110 total cpu time spent up to now is 9.3 secs Computing kpt #: 111 total cpu time spent up to now is 9.4 secs Computing kpt #: 112 total cpu time spent up to now is 9.5 secs Computing kpt #: 113 total cpu time spent up to now is 9.6 secs Computing kpt #: 114 total cpu time spent up to now is 9.6 secs Computing kpt #: 115 total cpu time spent up to now is 9.7 secs Computing kpt #: 116 total cpu time spent up to now is 9.8 secs Computing kpt #: 117 total cpu time spent up to now is 9.8 secs Computing kpt #: 118 total cpu time spent up to now is 9.9 secs Computing kpt #: 119 total cpu time spent up to now is 10.0 secs Computing kpt #: 120 total cpu time spent up to now is 10.0 secs Computing kpt #: 121 total cpu time spent up to now is 10.1 secs Computing kpt #: 122 total cpu time spent up to now is 10.2 secs Computing kpt #: 123 total cpu time spent up to now is 10.2 secs Computing kpt #: 124 total cpu time spent up to now is 10.3 secs Computing kpt #: 125 total cpu time spent up to now is 10.4 secs Computing kpt #: 126 total cpu time spent up to now is 10.4 secs Computing kpt #: 127 total cpu time spent up to now is 10.5 secs Computing kpt #: 128 total cpu time spent up to now is 10.6 secs Computing kpt #: 129 total cpu time spent up to now is 10.7 secs Computing kpt #: 130 total cpu time spent up to now is 10.8 secs Computing kpt #: 131 total cpu time spent up to now is 10.8 secs Computing kpt #: 132 total cpu time spent up to now is 10.9 secs Computing kpt #: 133 total cpu time spent up to now is 11.1 secs Computing kpt #: 134 total cpu time spent up to now is 11.2 secs Computing kpt #: 135 total cpu time spent up to now is 11.3 secs Computing kpt #: 136 total cpu time spent up to now is 11.4 secs Computing kpt #: 137 total cpu time spent up to now is 11.4 secs Computing kpt #: 138 total cpu time spent up to now is 11.5 secs Computing kpt #: 139 total cpu time spent up to now is 11.6 secs Computing kpt #: 140 total cpu time spent up to now is 11.7 secs Computing kpt #: 141 total cpu time spent up to now is 11.8 secs Computing kpt #: 142 total cpu time spent up to now is 11.9 secs Computing kpt #: 143 total cpu time spent up to now is 12.0 secs Computing kpt #: 144 total cpu time spent up to now is 12.1 secs Computing kpt #: 145 total cpu time spent up to now is 12.1 secs Computing kpt #: 146 total cpu time spent up to now is 12.2 secs Computing kpt #: 147 total cpu time spent up to now is 12.3 secs Computing kpt #: 148 total cpu time spent up to now is 12.4 secs Computing kpt #: 149 total cpu time spent up to now is 12.5 secs Computing kpt #: 150 total cpu time spent up to now is 12.5 secs Computing kpt #: 151 total cpu time spent up to now is 12.6 secs Computing kpt #: 152 total cpu time spent up to now is 12.7 secs Computing kpt #: 153 total cpu time spent up to now is 12.8 secs Computing kpt #: 154 total cpu time spent up to now is 12.9 secs Computing kpt #: 155 total cpu time spent up to now is 12.9 secs Computing kpt #: 156 total cpu time spent up to now is 13.0 secs Computing kpt #: 157 total cpu time spent up to now is 13.1 secs Computing kpt #: 158 total cpu time spent up to now is 13.2 secs Computing kpt #: 159 total cpu time spent up to now is 13.2 secs Computing kpt #: 160 total cpu time spent up to now is 13.3 secs Computing kpt #: 161 total cpu time spent up to now is 13.4 secs Computing kpt #: 162 total cpu time spent up to now is 13.5 secs Computing kpt #: 163 total cpu time spent up to now is 13.6 secs Computing kpt #: 164 total cpu time spent up to now is 13.6 secs Computing kpt #: 165 total cpu time spent up to now is 13.7 secs Computing kpt #: 166 total cpu time spent up to now is 13.8 secs Computing kpt #: 167 total cpu time spent up to now is 13.9 secs Computing kpt #: 168 total cpu time spent up to now is 14.0 secs Computing kpt #: 169 total cpu time spent up to now is 14.1 secs Computing kpt #: 170 total cpu time spent up to now is 14.2 secs Computing kpt #: 171 total cpu time spent up to now is 14.3 secs Computing kpt #: 172 total cpu time spent up to now is 14.5 secs Computing kpt #: 173 total cpu time spent up to now is 14.6 secs Computing kpt #: 174 total cpu time spent up to now is 14.8 secs Computing kpt #: 175 total cpu time spent up to now is 14.9 secs Computing kpt #: 176 total cpu time spent up to now is 15.0 secs Computing kpt #: 177 total cpu time spent up to now is 15.2 secs Computing kpt #: 178 total cpu time spent up to now is 15.3 secs Computing kpt #: 179 total cpu time spent up to now is 15.4 secs Computing kpt #: 180 total cpu time spent up to now is 15.5 secs Computing kpt #: 181 total cpu time spent up to now is 15.6 secs Computing kpt #: 182 total cpu time spent up to now is 15.8 secs Computing kpt #: 183 total cpu time spent up to now is 15.9 secs Computing kpt #: 184 total cpu time spent up to now is 16.0 secs Computing kpt #: 185 total cpu time spent up to now is 16.1 secs Computing kpt #: 186 total cpu time spent up to now is 16.2 secs Computing kpt #: 187 total cpu time spent up to now is 16.3 secs Computing kpt #: 188 total cpu time spent up to now is 16.5 secs Computing kpt #: 189 total cpu time spent up to now is 16.6 secs Computing kpt #: 190 total cpu time spent up to now is 16.7 secs Computing kpt #: 191 total cpu time spent up to now is 16.8 secs Computing kpt #: 192 total cpu time spent up to now is 16.9 secs Computing kpt #: 193 total cpu time spent up to now is 17.0 secs Computing kpt #: 194 total cpu time spent up to now is 17.1 secs Computing kpt #: 195 total cpu time spent up to now is 17.3 secs Computing kpt #: 196 total cpu time spent up to now is 17.4 secs Computing kpt #: 197 total cpu time spent up to now is 17.5 secs Computing kpt #: 198 total cpu time spent up to now is 17.6 secs Computing kpt #: 199 total cpu time spent up to now is 17.8 secs Computing kpt #: 200 total cpu time spent up to now is 17.9 secs Computing kpt #: 201 total cpu time spent up to now is 18.0 secs Computing kpt #: 202 total cpu time spent up to now is 18.1 secs Computing kpt #: 203 total cpu time spent up to now is 18.2 secs Computing kpt #: 204 total cpu time spent up to now is 18.4 secs Computing kpt #: 205 total cpu time spent up to now is 18.5 secs Computing kpt #: 206 total cpu time spent up to now is 18.6 secs Computing kpt #: 207 total cpu time spent up to now is 18.7 secs Computing kpt #: 208 total cpu time spent up to now is 18.8 secs Computing kpt #: 209 total cpu time spent up to now is 19.0 secs Computing kpt #: 210 total cpu time spent up to now is 19.1 secs Computing kpt #: 211 total cpu time spent up to now is 19.2 secs Computing kpt #: 212 total cpu time spent up to now is 19.3 secs Computing kpt #: 213 total cpu time spent up to now is 19.4 secs Computing kpt #: 214 total cpu time spent up to now is 19.5 secs Computing kpt #: 215 total cpu time spent up to now is 19.6 secs Computing kpt #: 216 total cpu time spent up to now is 19.7 secs Computing kpt #: 217 total cpu time spent up to now is 19.8 secs Computing kpt #: 218 total cpu time spent up to now is 19.9 secs Computing kpt #: 219 total cpu time spent up to now is 20.0 secs Computing kpt #: 220 total cpu time spent up to now is 20.1 secs Computing kpt #: 221 total cpu time spent up to now is 20.2 secs Computing kpt #: 222 total cpu time spent up to now is 20.3 secs Computing kpt #: 223 total cpu time spent up to now is 20.4 secs Computing kpt #: 224 total cpu time spent up to now is 20.5 secs Computing kpt #: 225 total cpu time spent up to now is 20.6 secs Computing kpt #: 226 total cpu time spent up to now is 20.7 secs Computing kpt #: 227 total cpu time spent up to now is 20.8 secs Computing kpt #: 228 total cpu time spent up to now is 20.9 secs Computing kpt #: 229 total cpu time spent up to now is 21.0 secs Computing kpt #: 230 total cpu time spent up to now is 21.1 secs Computing kpt #: 231 total cpu time spent up to now is 21.2 secs Computing kpt #: 232 total cpu time spent up to now is 21.2 secs Computing kpt #: 233 total cpu time spent up to now is 21.3 secs Computing kpt #: 234 total cpu time spent up to now is 21.4 secs Computing kpt #: 235 total cpu time spent up to now is 21.5 secs Computing kpt #: 236 total cpu time spent up to now is 21.6 secs Computing kpt #: 237 total cpu time spent up to now is 21.7 secs Computing kpt #: 238 total cpu time spent up to now is 21.7 secs Computing kpt #: 239 total cpu time spent up to now is 21.8 secs Computing kpt #: 240 total cpu time spent up to now is 21.9 secs Computing kpt #: 241 total cpu time spent up to now is 21.9 secs Computing kpt #: 242 total cpu time spent up to now is 22.0 secs Computing kpt #: 243 total cpu time spent up to now is 22.1 secs Computing kpt #: 244 total cpu time spent up to now is 22.2 secs Computing kpt #: 245 total cpu time spent up to now is 22.3 secs Computing kpt #: 246 total cpu time spent up to now is 22.3 secs Computing kpt #: 247 total cpu time spent up to now is 22.4 secs Computing kpt #: 248 total cpu time spent up to now is 22.5 secs Computing kpt #: 249 total cpu time spent up to now is 22.6 secs Computing kpt #: 250 total cpu time spent up to now is 22.6 secs Computing kpt #: 251 total cpu time spent up to now is 22.7 secs Computing kpt #: 252 total cpu time spent up to now is 22.8 secs Computing kpt #: 253 total cpu time spent up to now is 22.9 secs Computing kpt #: 254 total cpu time spent up to now is 22.9 secs Computing kpt #: 255 total cpu time spent up to now is 23.3 secs Computing kpt #: 256 total cpu time spent up to now is 23.4 secs Computing kpt #: 257 total cpu time spent up to now is 23.5 secs Computing kpt #: 258 total cpu time spent up to now is 23.5 secs Computing kpt #: 259 total cpu time spent up to now is 23.6 secs Computing kpt #: 260 total cpu time spent up to now is 23.7 secs Computing kpt #: 261 total cpu time spent up to now is 23.8 secs Computing kpt #: 262 total cpu time spent up to now is 23.8 secs Computing kpt #: 263 total cpu time spent up to now is 23.9 secs Computing kpt #: 264 total cpu time spent up to now is 24.0 secs Computing kpt #: 265 total cpu time spent up to now is 24.1 secs Computing kpt #: 266 total cpu time spent up to now is 24.2 secs Computing kpt #: 267 total cpu time spent up to now is 24.3 secs Computing kpt #: 268 total cpu time spent up to now is 24.3 secs Computing kpt #: 269 total cpu time spent up to now is 24.4 secs Computing kpt #: 270 total cpu time spent up to now is 24.5 secs Computing kpt #: 271 total cpu time spent up to now is 24.6 secs Computing kpt #: 272 total cpu time spent up to now is 24.7 secs Computing kpt #: 273 total cpu time spent up to now is 24.8 secs Computing kpt #: 274 total cpu time spent up to now is 24.8 secs Computing kpt #: 275 total cpu time spent up to now is 24.9 secs Computing kpt #: 276 total cpu time spent up to now is 25.0 secs Computing kpt #: 277 total cpu time spent up to now is 25.1 secs Computing kpt #: 278 total cpu time spent up to now is 25.2 secs Computing kpt #: 279 total cpu time spent up to now is 25.3 secs Computing kpt #: 280 total cpu time spent up to now is 25.4 secs Computing kpt #: 281 total cpu time spent up to now is 25.4 secs Computing kpt #: 282 total cpu time spent up to now is 25.5 secs Computing kpt #: 283 total cpu time spent up to now is 25.6 secs Computing kpt #: 284 total cpu time spent up to now is 25.7 secs Computing kpt #: 285 total cpu time spent up to now is 25.7 secs Computing kpt #: 286 total cpu time spent up to now is 25.8 secs Computing kpt #: 287 total cpu time spent up to now is 25.9 secs Computing kpt #: 288 total cpu time spent up to now is 25.9 secs Computing kpt #: 289 total cpu time spent up to now is 26.0 secs Computing kpt #: 290 total cpu time spent up to now is 26.1 secs Computing kpt #: 291 total cpu time spent up to now is 26.1 secs Computing kpt #: 292 total cpu time spent up to now is 26.2 secs Computing kpt #: 293 total cpu time spent up to now is 26.3 secs Computing kpt #: 294 total cpu time spent up to now is 26.3 secs Computing kpt #: 295 total cpu time spent up to now is 26.4 secs Computing kpt #: 296 total cpu time spent up to now is 26.5 secs Computing kpt #: 297 total cpu time spent up to now is 26.6 secs Computing kpt #: 298 total cpu time spent up to now is 26.6 secs Computing kpt #: 299 total cpu time spent up to now is 26.7 secs Computing kpt #: 300 total cpu time spent up to now is 26.8 secs Computing kpt #: 301 total cpu time spent up to now is 26.8 secs Computing kpt #: 302 total cpu time spent up to now is 26.9 secs Computing kpt #: 303 total cpu time spent up to now is 27.0 secs Computing kpt #: 304 total cpu time spent up to now is 27.1 secs Computing kpt #: 305 total cpu time spent up to now is 27.1 secs Computing kpt #: 306 total cpu time spent up to now is 27.2 secs Computing kpt #: 307 total cpu time spent up to now is 27.3 secs Computing kpt #: 308 total cpu time spent up to now is 27.4 secs Computing kpt #: 309 total cpu time spent up to now is 27.4 secs Computing kpt #: 310 total cpu time spent up to now is 27.5 secs Computing kpt #: 311 total cpu time spent up to now is 27.6 secs Computing kpt #: 312 total cpu time spent up to now is 27.7 secs Computing kpt #: 313 total cpu time spent up to now is 27.7 secs Computing kpt #: 314 total cpu time spent up to now is 27.8 secs Computing kpt #: 315 total cpu time spent up to now is 27.9 secs Computing kpt #: 316 total cpu time spent up to now is 28.0 secs Computing kpt #: 317 total cpu time spent up to now is 28.0 secs Computing kpt #: 318 total cpu time spent up to now is 28.1 secs Computing kpt #: 319 total cpu time spent up to now is 28.2 secs Computing kpt #: 320 total cpu time spent up to now is 28.3 secs Computing kpt #: 321 total cpu time spent up to now is 28.3 secs Computing kpt #: 322 total cpu time spent up to now is 28.4 secs Computing kpt #: 323 total cpu time spent up to now is 28.5 secs Computing kpt #: 324 total cpu time spent up to now is 28.6 secs Computing kpt #: 325 total cpu time spent up to now is 28.6 secs Computing kpt #: 326 total cpu time spent up to now is 28.7 secs Computing kpt #: 327 total cpu time spent up to now is 28.8 secs Computing kpt #: 328 total cpu time spent up to now is 28.8 secs Computing kpt #: 329 total cpu time spent up to now is 28.9 secs Computing kpt #: 330 total cpu time spent up to now is 29.0 secs Computing kpt #: 331 total cpu time spent up to now is 29.0 secs Computing kpt #: 332 total cpu time spent up to now is 29.1 secs Computing kpt #: 333 total cpu time spent up to now is 29.2 secs Computing kpt #: 334 total cpu time spent up to now is 29.2 secs Computing kpt #: 335 total cpu time spent up to now is 29.3 secs Computing kpt #: 336 total cpu time spent up to now is 29.4 secs Computing kpt #: 337 total cpu time spent up to now is 29.4 secs Computing kpt #: 338 total cpu time spent up to now is 29.5 secs Computing kpt #: 339 total cpu time spent up to now is 29.5 secs Computing kpt #: 340 total cpu time spent up to now is 29.6 secs Computing kpt #: 341 total cpu time spent up to now is 29.7 secs Computing kpt #: 342 total cpu time spent up to now is 29.8 secs Computing kpt #: 343 total cpu time spent up to now is 29.8 secs Computing kpt #: 344 total cpu time spent up to now is 29.9 secs Computing kpt #: 345 total cpu time spent up to now is 30.0 secs Computing kpt #: 346 total cpu time spent up to now is 30.0 secs Computing kpt #: 347 total cpu time spent up to now is 30.1 secs Computing kpt #: 348 total cpu time spent up to now is 30.2 secs Computing kpt #: 349 total cpu time spent up to now is 30.2 secs Computing kpt #: 350 total cpu time spent up to now is 30.3 secs Computing kpt #: 351 total cpu time spent up to now is 30.4 secs Computing kpt #: 352 total cpu time spent up to now is 30.4 secs Computing kpt #: 353 total cpu time spent up to now is 30.5 secs Computing kpt #: 354 total cpu time spent up to now is 30.6 secs Computing kpt #: 355 total cpu time spent up to now is 30.7 secs Computing kpt #: 356 total cpu time spent up to now is 30.7 secs Computing kpt #: 357 total cpu time spent up to now is 30.8 secs Computing kpt #: 358 total cpu time spent up to now is 30.9 secs Computing kpt #: 359 total cpu time spent up to now is 31.0 secs Computing kpt #: 360 total cpu time spent up to now is 31.0 secs Computing kpt #: 361 total cpu time spent up to now is 31.1 secs Computing kpt #: 362 total cpu time spent up to now is 31.2 secs Computing kpt #: 363 total cpu time spent up to now is 31.3 secs Computing kpt #: 364 total cpu time spent up to now is 31.3 secs Computing kpt #: 365 total cpu time spent up to now is 31.4 secs Computing kpt #: 366 total cpu time spent up to now is 31.5 secs Computing kpt #: 367 total cpu time spent up to now is 31.5 secs Computing kpt #: 368 total cpu time spent up to now is 31.6 secs Computing kpt #: 369 total cpu time spent up to now is 31.7 secs Computing kpt #: 370 total cpu time spent up to now is 31.8 secs Computing kpt #: 371 total cpu time spent up to now is 31.8 secs Computing kpt #: 372 total cpu time spent up to now is 31.9 secs Computing kpt #: 373 total cpu time spent up to now is 32.0 secs Computing kpt #: 374 total cpu time spent up to now is 32.1 secs Computing kpt #: 375 total cpu time spent up to now is 32.2 secs Computing kpt #: 376 total cpu time spent up to now is 32.3 secs Computing kpt #: 377 total cpu time spent up to now is 32.3 secs Computing kpt #: 378 total cpu time spent up to now is 32.4 secs Computing kpt #: 379 total cpu time spent up to now is 32.5 secs Computing kpt #: 380 total cpu time spent up to now is 32.6 secs Computing kpt #: 381 total cpu time spent up to now is 32.7 secs Computing kpt #: 382 total cpu time spent up to now is 32.8 secs Computing kpt #: 383 total cpu time spent up to now is 32.8 secs Computing kpt #: 384 total cpu time spent up to now is 33.0 secs Computing kpt #: 385 total cpu time spent up to now is 33.1 secs Computing kpt #: 386 total cpu time spent up to now is 33.2 secs Computing kpt #: 387 total cpu time spent up to now is 33.2 secs Computing kpt #: 388 total cpu time spent up to now is 33.3 secs Computing kpt #: 389 total cpu time spent up to now is 33.4 secs Computing kpt #: 390 total cpu time spent up to now is 33.5 secs Computing kpt #: 391 total cpu time spent up to now is 33.6 secs Computing kpt #: 392 total cpu time spent up to now is 33.6 secs Computing kpt #: 393 total cpu time spent up to now is 33.7 secs Computing kpt #: 394 total cpu time spent up to now is 33.8 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 33.9 secs Computing kpt #: 397 total cpu time spent up to now is 34.0 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 34.1 secs Computing kpt #: 400 total cpu time spent up to now is 34.2 secs Computing kpt #: 401 total cpu time spent up to now is 34.3 secs Computing kpt #: 402 total cpu time spent up to now is 34.3 secs Computing kpt #: 403 total cpu time spent up to now is 34.4 secs Computing kpt #: 404 total cpu time spent up to now is 34.4 secs Computing kpt #: 405 total cpu time spent up to now is 34.5 secs Computing kpt #: 406 total cpu time spent up to now is 34.6 secs Computing kpt #: 407 total cpu time spent up to now is 34.6 secs Computing kpt #: 408 total cpu time spent up to now is 34.7 secs Computing kpt #: 409 total cpu time spent up to now is 34.7 secs Computing kpt #: 410 total cpu time spent up to now is 34.8 secs Computing kpt #: 411 total cpu time spent up to now is 34.8 secs Computing kpt #: 412 total cpu time spent up to now is 34.9 secs Computing kpt #: 413 total cpu time spent up to now is 34.9 secs Computing kpt #: 414 total cpu time spent up to now is 35.0 secs Computing kpt #: 415 total cpu time spent up to now is 35.1 secs Computing kpt #: 416 total cpu time spent up to now is 35.1 secs Computing kpt #: 417 total cpu time spent up to now is 35.2 secs Computing kpt #: 418 total cpu time spent up to now is 35.2 secs Computing kpt #: 419 total cpu time spent up to now is 35.3 secs Computing kpt #: 420 total cpu time spent up to now is 35.3 secs Computing kpt #: 421 total cpu time spent up to now is 35.4 secs Computing kpt #: 422 total cpu time spent up to now is 35.4 secs ethr = 7.14E-08, avg # of iterations = 15.7 total cpu time spent up to now is 35.4 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1067 PWs) bands (ev): -7.0713 -7.0713 -7.0713 -7.0713 -4.5886 -4.5886 -4.4881 -4.4881 -4.4881 -4.4881 -0.4174 -0.4174 16.3729 16.3729 19.7322 19.7322 19.7322 19.7322 21.4122 21.4122 22.8121 22.8121 k = 0.0078-0.0045 0.0064 ( 1079 PWs) bands (ev): -7.0712 -7.0712 -7.0712 -7.0712 -4.5885 -4.5885 -4.4881 -4.4881 -4.4880 -4.4880 -0.4158 -0.4158 16.3674 16.3674 19.7176 19.7176 19.7228 19.7228 21.4045 21.4045 22.8271 22.8271 k = 0.0156-0.0090 0.0128 ( 1087 PWs) bands (ev): -7.0712 -7.0712 -7.0710 -7.0710 -4.5882 -4.5882 -4.4881 -4.4881 -4.4879 -4.4879 -0.4111 -0.4111 16.3510 16.3510 19.6745 19.6745 19.6947 19.6947 21.3817 21.3817 22.8713 22.8713 k = 0.0234-0.0135 0.0191 ( 1087 PWs) bands (ev): -7.0711 -7.0711 -7.0707 -7.0707 -4.5877 -4.5877 -4.4881 -4.4881 -4.4876 -4.4876 -0.4033 -0.4033 16.3239 16.3239 19.6056 19.6056 19.6489 19.6489 21.3449 21.3449 22.9416 22.9416 k = 0.0312-0.0180 0.0255 ( 1087 PWs) bands (ev): -7.0709 -7.0709 -7.0703 -7.0703 -4.5871 -4.5871 -4.4881 -4.4881 -4.4873 -4.4873 -0.3923 -0.3923 16.2863 16.2863 19.5141 19.5141 19.5867 19.5867 21.2958 21.2958 23.0338 23.0338 k = 0.0391-0.0226 0.0319 ( 1099 PWs) bands (ev): -7.0708 -7.0708 -7.0697 -7.0697 -4.5863 -4.5863 -4.4881 -4.4881 -4.4868 -4.4868 -0.3782 -0.3782 16.2388 16.2388 19.4039 19.4039 19.5097 19.5097 21.2362 21.2362 23.1426 23.1426 k = 0.0469-0.0271 0.0383 ( 1099 PWs) bands (ev): -7.0705 -7.0705 -7.0690 -7.0690 -4.5853 -4.5853 -4.4881 -4.4881 -4.4863 -4.4863 -0.3609 -0.3609 16.1819 16.1819 19.2786 19.2786 19.4197 19.4197 21.1680 21.1680 23.2624 23.2624 k = 0.0547-0.0316 0.0447 ( 1099 PWs) bands (ev): -7.0703 -7.0703 -7.0682 -7.0682 -4.5842 -4.5842 -4.4881 -4.4881 -4.4855 -4.4855 -0.3405 -0.3405 16.1160 16.1160 19.1414 19.1414 19.3186 19.3186 21.0929 21.0929 23.3864 23.3864 k = 0.0625-0.0361 0.0510 ( 1099 PWs) bands (ev): -7.0700 -7.0700 -7.0673 -7.0673 -4.5829 -4.5829 -4.4881 -4.4881 -4.4847 -4.4847 -0.3169 -0.3169 16.0418 16.0418 18.9948 18.9948 19.2080 19.2080 21.0125 21.0125 23.5056 23.5056 k = 0.0703-0.0406 0.0574 ( 1099 PWs) bands (ev): -7.0696 -7.0696 -7.0662 -7.0662 -4.5816 -4.5816 -4.4881 -4.4881 -4.4837 -4.4837 -0.2902 -0.2902 15.9600 15.9600 18.8410 18.8410 19.0895 19.0895 20.9281 20.9281 23.6057 23.6057 k = 0.0781-0.0451 0.0638 ( 1099 PWs) bands (ev): -7.0693 -7.0693 -7.0651 -7.0651 -4.5801 -4.5801 -4.4881 -4.4881 -4.4825 -4.4825 -0.2603 -0.2603 15.8712 15.8712 18.6817 18.6817 18.9646 18.9646 20.8407 20.8407 23.6613 23.6613 k = 0.0859-0.0496 0.0702 ( 1099 PWs) bands (ev): -7.0689 -7.0689 -7.0638 -7.0638 -4.5785 -4.5785 -4.4881 -4.4881 -4.4811 -4.4811 -0.2273 -0.2273 15.7759 15.7759 18.5182 18.5182 18.8345 18.8345 20.7514 20.7514 23.6366 23.6366 k = 0.0938-0.0541 0.0765 ( 1106 PWs) bands (ev): -7.0684 -7.0684 -7.0625 -7.0625 -4.5769 -4.5769 -4.4882 -4.4882 -4.4795 -4.4795 -0.1911 -0.1911 15.6748 15.6748 18.3517 18.3517 18.7003 18.7003 20.6608 20.6608 23.5173 23.5173 k = 0.1016-0.0586 0.0829 ( 1106 PWs) bands (ev): -7.0680 -7.0680 -7.0610 -7.0610 -4.5753 -4.5753 -4.4882 -4.4882 -4.4777 -4.4777 -0.1518 -0.1518 15.5683 15.5683 18.1829 18.1829 18.5629 18.5629 20.5695 20.5695 23.3294 23.3294 k = 0.1094-0.0631 0.0893 ( 1110 PWs) bands (ev): -7.0675 -7.0675 -7.0595 -7.0595 -4.5737 -4.5737 -4.4883 -4.4883 -4.4756 -4.4756 -0.1093 -0.1093 15.4571 15.4571 18.0125 18.0125 18.4232 18.4232 20.4781 20.4781 23.1052 23.1052 k = 0.1172-0.0677 0.0957 ( 1106 PWs) bands (ev): -7.0669 -7.0669 -7.0579 -7.0579 -4.5720 -4.5720 -4.4883 -4.4883 -4.4733 -4.4733 -0.0637 -0.0637 15.3415 15.3415 17.8409 17.8409 18.2818 18.2818 20.3870 20.3870 22.8637 22.8637 k = 0.1250-0.0722 0.1021 ( 1114 PWs) bands (ev): -7.0664 -7.0664 -7.0562 -7.0562 -4.5705 -4.5705 -4.4884 -4.4884 -4.4707 -4.4707 -0.0150 -0.0150 15.2220 15.2220 17.6687 17.6687 18.1393 18.1393 20.2964 20.2964 22.6144 22.6144 k = 0.1328-0.0767 0.1084 ( 1110 PWs) bands (ev): -7.0658 -7.0658 -7.0544 -7.0544 -4.5689 -4.5689 -4.4885 -4.4885 -4.4678 -4.4678 0.0369 0.0369 15.0988 15.0988 17.4962 17.4962 17.9963 17.9963 20.2066 20.2066 22.3625 22.3625 k = 0.1406-0.0812 0.1148 ( 1110 PWs) bands (ev): -7.0652 -7.0652 -7.0526 -7.0526 -4.5675 -4.5675 -4.4886 -4.4886 -4.4647 -4.4647 0.0920 0.0920 14.9723 14.9723 17.3235 17.3235 17.8532 17.8532 20.1179 20.1179 22.1110 22.1110 k = 0.1484-0.0857 0.1212 ( 1110 PWs) bands (ev): -7.0646 -7.0646 -7.0508 -7.0508 -4.5661 -4.5661 -4.4888 -4.4888 -4.4612 -4.4612 0.1502 0.1502 14.8428 14.8428 17.1511 17.1511 17.7104 17.7104 20.0304 20.0304 21.8616 21.8616 k = 0.1562-0.0902 0.1276 ( 1106 PWs) bands (ev): -7.0640 -7.0640 -7.0488 -7.0488 -4.5649 -4.5649 -4.4889 -4.4889 -4.4574 -4.4574 0.2115 0.2115 14.7103 14.7103 16.9791 16.9791 17.5681 17.5681 19.9444 19.9444 21.6155 21.6155 k = 0.1641-0.0947 0.1340 ( 1106 PWs) bands (ev): -7.0634 -7.0634 -7.0469 -7.0469 -4.5637 -4.5637 -4.4891 -4.4891 -4.4533 -4.4533 0.2759 0.2759 14.5751 14.5751 16.8077 16.8077 17.4268 17.4268 19.8598 19.8598 21.3738 21.3738 k = 0.1719-0.0992 0.1403 ( 1102 PWs) bands (ev): -7.0628 -7.0628 -7.0449 -7.0449 -4.5627 -4.5627 -4.4893 -4.4893 -4.4489 -4.4489 0.3435 0.3435 14.4373 14.4373 16.6371 16.6371 17.2866 17.2866 19.7769 19.7769 21.1370 21.1370 k = 0.1797-0.1037 0.1467 ( 1102 PWs) bands (ev): -7.0621 -7.0621 -7.0429 -7.0429 -4.5617 -4.5617 -4.4894 -4.4894 -4.4442 -4.4442 0.4141 0.4141 14.2968 14.2968 16.4675 16.4675 17.1479 17.1479 19.6957 19.6957 20.9058 20.9058 k = 0.1875-0.1083 0.1531 ( 1106 PWs) bands (ev): -7.0615 -7.0615 -7.0408 -7.0408 -4.5609 -4.5609 -4.4896 -4.4896 -4.4393 -4.4393 0.4879 0.4879 14.1538 14.1538 16.2993 16.2993 17.0107 17.0107 19.6162 19.6162 20.6805 20.6805 k = 0.1953-0.1128 0.1595 ( 1106 PWs) bands (ev): -7.0608 -7.0608 -7.0388 -7.0388 -4.5602 -4.5602 -4.4899 -4.4899 -4.4340 -4.4340 0.5647 0.5647 14.0082 14.0082 16.1325 16.1325 16.8754 16.8754 19.5385 19.5385 20.4614 20.4614 k = 0.2031-0.1173 0.1659 ( 1106 PWs) bands (ev): -7.0602 -7.0602 -7.0367 -7.0367 -4.5596 -4.5596 -4.4901 -4.4901 -4.4286 -4.4286 0.6445 0.6445 13.8599 13.8599 15.9675 15.9675 16.7420 16.7420 19.4628 19.4628 20.2489 20.2489 k = 0.2109-0.1218 0.1722 ( 1106 PWs) bands (ev): -7.0595 -7.0595 -7.0346 -7.0346 -4.5591 -4.5591 -4.4903 -4.4903 -4.4229 -4.4229 0.7275 0.7275 13.7089 13.7089 15.8045 15.8045 16.6107 16.6107 19.3889 19.3889 20.0432 20.0432 k = 0.2188-0.1263 0.1786 ( 1106 PWs) bands (ev): -7.0588 -7.0588 -7.0326 -7.0326 -4.5587 -4.5587 -4.4905 -4.4905 -4.4169 -4.4169 0.8134 0.8134 13.5550 13.5550 15.6438 15.6438 16.4817 16.4817 19.3170 19.3170 19.8445 19.8445 k = 0.2266-0.1308 0.1850 ( 1106 PWs) bands (ev): -7.0582 -7.0582 -7.0305 -7.0305 -4.5583 -4.5583 -4.4907 -4.4907 -4.4109 -4.4109 0.9023 0.9023 13.3983 13.3983 15.4858 15.4858 16.3550 16.3550 19.2471 19.2471 19.6528 19.6528 k = 0.2344-0.1353 0.1914 ( 1098 PWs) bands (ev): -7.0576 -7.0576 -7.0285 -7.0285 -4.5581 -4.5581 -4.4910 -4.4910 -4.4046 -4.4046 0.9942 0.9942 13.2385 13.2385 15.3308 15.3308 16.2309 16.2309 19.1791 19.1791 19.4683 19.4683 k = 0.2422-0.1398 0.1977 ( 1094 PWs) bands (ev): -7.0569 -7.0569 -7.0265 -7.0265 -4.5578 -4.5578 -4.4912 -4.4912 -4.3982 -4.3982 1.0890 1.0890 13.0757 13.0757 15.1790 15.1790 16.1093 16.1093 19.1132 19.1132 19.2910 19.2910 k = 0.2500-0.1443 0.2041 ( 1094 PWs) bands (ev): -7.0563 -7.0563 -7.0246 -7.0246 -4.5577 -4.5577 -4.4914 -4.4914 -4.3917 -4.3917 1.1867 1.1867 12.9096 12.9096 15.0307 15.0307 15.9904 15.9904 19.0492 19.0492 19.1209 19.1209 k = 0.2578-0.1488 0.2105 ( 1094 PWs) bands (ev): -7.0557 -7.0557 -7.0226 -7.0226 -4.5576 -4.5576 -4.4916 -4.4916 -4.3851 -4.3851 1.2873 1.2873 12.7405 12.7405 14.8863 14.8863 15.8744 15.8744 18.9580 18.9580 18.9873 18.9873 k = 0.2656-0.1534 0.2169 ( 1094 PWs) bands (ev): -7.0551 -7.0551 -7.0207 -7.0207 -4.5575 -4.5575 -4.4918 -4.4918 -4.3784 -4.3784 1.3907 1.3907 12.5681 12.5681 14.7460 14.7460 15.7612 15.7612 18.8022 18.8022 18.9274 18.9274 k = 0.2734-0.1579 0.2233 ( 1094 PWs) bands (ev): -7.0545 -7.0545 -7.0189 -7.0189 -4.5575 -4.5575 -4.4920 -4.4920 -4.3717 -4.3717 1.4968 1.4968 12.3926 12.3926 14.6101 14.6101 15.6511 15.6511 18.6534 18.6534 18.8696 18.8696 k = 0.2812-0.1624 0.2296 ( 1094 PWs) bands (ev): -7.0539 -7.0539 -7.0171 -7.0171 -4.5575 -4.5575 -4.4921 -4.4921 -4.3650 -4.3650 1.6057 1.6057 12.2142 12.2142 14.4787 14.4787 15.5439 15.5439 18.5116 18.5116 18.8137 18.8137 k = 0.2891-0.1669 0.2360 ( 1094 PWs) bands (ev): -7.0534 -7.0534 -7.0153 -7.0153 -4.5575 -4.5575 -4.4923 -4.4923 -4.3582 -4.3582 1.7171 1.7171 12.0328 12.0328 14.3519 14.3519 15.4399 15.4399 18.3767 18.3767 18.7599 18.7599 k = 0.2969-0.1714 0.2424 ( 1094 PWs) bands (ev): -7.0529 -7.0529 -7.0137 -7.0137 -4.5576 -4.5576 -4.4924 -4.4924 -4.3515 -4.3515 1.8312 1.8312 11.8489 11.8489 14.2300 14.2300 15.3391 15.3391 18.2483 18.2483 18.7082 18.7082 k = 0.3047-0.1759 0.2488 ( 1098 PWs) bands (ev): -7.0524 -7.0524 -7.0120 -7.0120 -4.5577 -4.5577 -4.4925 -4.4925 -4.3448 -4.3448 1.9478 1.9478 11.6626 11.6626 14.1129 14.1129 15.2416 15.2416 18.1265 18.1265 18.6584 18.6584 k = 0.3125-0.1804 0.2552 ( 1098 PWs) bands (ev): -7.0519 -7.0519 -7.0105 -7.0105 -4.5577 -4.5577 -4.4926 -4.4926 -4.3382 -4.3382 2.0668 2.0668 11.4741 11.4741 14.0007 14.0007 15.1474 15.1474 18.0111 18.0111 18.6107 18.6107 k = 0.3203-0.1849 0.2615 ( 1102 PWs) bands (ev): -7.0514 -7.0514 -7.0090 -7.0090 -4.5578 -4.5578 -4.4927 -4.4927 -4.3316 -4.3316 2.1880 2.1880 11.2839 11.2839 13.8935 13.8935 15.0565 15.0565 17.9018 17.9018 18.5650 18.5650 k = 0.3281-0.1894 0.2679 ( 1110 PWs) bands (ev): -7.0509 -7.0509 -7.0075 -7.0075 -4.5579 -4.5579 -4.4928 -4.4928 -4.3252 -4.3252 2.3115 2.3115 11.0923 11.0923 13.7912 13.7912 14.9692 14.9692 17.7986 17.7986 18.5213 18.5213 k = 0.3359-0.1940 0.2743 ( 1110 PWs) bands (ev): -7.0505 -7.0505 -7.0062 -7.0062 -4.5580 -4.5580 -4.4928 -4.4928 -4.3189 -4.3189 2.4370 2.4370 10.8997 10.8997 13.6939 13.6939 14.8853 14.8853 17.7013 17.7013 18.4796 18.4796 k = 0.3438-0.1985 0.2807 ( 1102 PWs) bands (ev): -7.0501 -7.0501 -7.0048 -7.0048 -4.5581 -4.5581 -4.4928 -4.4928 -4.3127 -4.3127 2.5645 2.5645 10.7064 10.7064 13.6014 13.6014 14.8050 14.8050 17.6096 17.6096 18.4399 18.4399 k = 0.3516-0.2030 0.2870 ( 1102 PWs) bands (ev): -7.0497 -7.0497 -7.0036 -7.0036 -4.5582 -4.5582 -4.4928 -4.4928 -4.3067 -4.3067 2.6936 2.6936 10.5130 10.5130 13.5138 13.5138 14.7282 14.7282 17.5235 17.5235 18.4022 18.4022 k = 0.3594-0.2075 0.2934 ( 1094 PWs) bands (ev): -7.0493 -7.0493 -7.0024 -7.0024 -4.5583 -4.5583 -4.4928 -4.4928 -4.3008 -4.3008 2.8243 2.8243 10.3198 10.3198 13.4310 13.4310 14.6552 14.6552 17.4427 17.4427 18.3665 18.3665 k = 0.3672-0.2120 0.2998 ( 1094 PWs) bands (ev): -7.0490 -7.0490 -7.0014 -7.0014 -4.5584 -4.5584 -4.4928 -4.4928 -4.2952 -4.2952 2.9563 2.9563 10.1274 10.1274 13.3529 13.3529 14.5858 14.5858 17.3672 17.3672 18.3328 18.3328 k = 0.3750-0.2165 0.3062 ( 1094 PWs) bands (ev): -7.0487 -7.0487 -7.0003 -7.0003 -4.5585 -4.5585 -4.4927 -4.4927 -4.2898 -4.2898 3.0893 3.0893 9.9363 9.9363 13.2795 13.2795 14.5202 14.5202 17.2968 17.2968 18.3010 18.3010 k = 0.3828-0.2210 0.3126 ( 1094 PWs) bands (ev): -7.0484 -7.0484 -6.9994 -6.9994 -4.5586 -4.5586 -4.4926 -4.4926 -4.2846 -4.2846 3.2229 3.2229 9.7469 9.7469 13.2108 13.2108 14.4583 14.4583 17.2313 17.2313 18.2712 18.2712 k = 0.3906-0.2255 0.3189 ( 1094 PWs) bands (ev): -7.0481 -7.0481 -6.9985 -6.9985 -4.5587 -4.5587 -4.4926 -4.4926 -4.2797 -4.2797 3.3569 3.3569 9.5600 9.5600 13.1466 13.1466 14.4003 14.4003 17.1706 17.1706 18.2434 18.2434 k = 0.3984-0.2300 0.3253 ( 1094 PWs) bands (ev): -7.0478 -7.0478 -6.9977 -6.9977 -4.5588 -4.5588 -4.4925 -4.4925 -4.2750 -4.2750 3.4906 3.4906 9.3762 9.3762 13.0871 13.0871 14.3461 14.3461 17.1147 17.1147 18.2175 18.2175 k = 0.4062-0.2345 0.3317 ( 1102 PWs) bands (ev): -7.0476 -7.0476 -6.9969 -6.9969 -4.5588 -4.5588 -4.4924 -4.4924 -4.2707 -4.2707 3.6236 3.6236 9.1961 9.1961 13.0321 13.0321 14.2957 14.2957 17.0633 17.0633 18.1935 18.1935 k = 0.4141-0.2391 0.3381 ( 1102 PWs) bands (ev): -7.0474 -7.0474 -6.9962 -6.9962 -4.5589 -4.5589 -4.4923 -4.4923 -4.2666 -4.2666 3.7551 3.7551 9.0208 9.0208 12.9816 12.9816 14.2493 14.2493 17.0164 17.0164 18.1715 18.1715 k = 0.4219-0.2436 0.3445 ( 1102 PWs) bands (ev): -7.0472 -7.0472 -6.9956 -6.9956 -4.5590 -4.5590 -4.4922 -4.4922 -4.2628 -4.2628 3.8843 3.8843 8.8511 8.8511 12.9356 12.9356 14.2069 14.2069 16.9739 16.9739 18.1515 18.1515 k = 0.4297-0.2481 0.3508 ( 1110 PWs) bands (ev): -7.0470 -7.0470 -6.9950 -6.9950 -4.5590 -4.5590 -4.4922 -4.4922 -4.2594 -4.2594 4.0102 4.0102 8.6882 8.6882 12.8940 12.8940 14.1684 14.1684 16.9357 16.9357 18.1333 18.1333 k = 0.4375-0.2526 0.3572 ( 1102 PWs) bands (ev): -7.0468 -7.0468 -6.9945 -6.9945 -4.5591 -4.5591 -4.4921 -4.4921 -4.2563 -4.2563 4.1314 4.1314 8.5336 8.5336 12.8568 12.8568 14.1339 14.1339 16.9017 16.9017 18.1171 18.1171 k = 0.4453-0.2571 0.3636 ( 1102 PWs) bands (ev): -7.0467 -7.0467 -6.9941 -6.9941 -4.5591 -4.5591 -4.4920 -4.4920 -4.2535 -4.2535 4.2466 4.2466 8.3887 8.3887 12.8241 12.8241 14.1034 14.1034 16.8719 16.8719 18.1028 18.1028 k = 0.4531-0.2616 0.3700 ( 1102 PWs) bands (ev): -7.0466 -7.0466 -6.9937 -6.9937 -4.5591 -4.5591 -4.4919 -4.4919 -4.2511 -4.2511 4.3538 4.3538 8.2556 8.2556 12.7957 12.7957 14.0769 14.0769 16.8462 16.8462 18.0904 18.0904 k = 0.4609-0.2661 0.3764 ( 1106 PWs) bands (ev): -7.0465 -7.0465 -6.9934 -6.9934 -4.5592 -4.5592 -4.4918 -4.4918 -4.2490 -4.2490 4.4510 4.4510 8.1363 8.1363 12.7718 12.7718 14.0545 14.0545 16.8245 16.8245 18.0800 18.0800 k = 0.4688-0.2706 0.3827 ( 1106 PWs) bands (ev): -7.0464 -7.0464 -6.9931 -6.9931 -4.5592 -4.5592 -4.4918 -4.4918 -4.2473 -4.2473 4.5358 4.5358 8.0335 8.0335 12.7522 12.7522 14.0361 14.0361 16.8068 16.8068 18.0714 18.0714 k = 0.4766-0.2751 0.3891 ( 1106 PWs) bands (ev): -7.0463 -7.0463 -6.9929 -6.9929 -4.5592 -4.5592 -4.4917 -4.4917 -4.2460 -4.2460 4.6055 4.6055 7.9496 7.9496 12.7369 12.7369 14.0218 14.0218 16.7931 16.7931 18.0647 18.0647 k = 0.4844-0.2797 0.3955 ( 1106 PWs) bands (ev): -7.0463 -7.0463 -6.9928 -6.9928 -4.5592 -4.5592 -4.4917 -4.4917 -4.2451 -4.2451 4.6576 4.6576 7.8874 7.8874 12.7261 12.7261 14.0116 14.0116 16.7833 16.7833 18.0600 18.0600 k = 0.4922-0.2842 0.4019 ( 1106 PWs) bands (ev): -7.0462 -7.0462 -6.9927 -6.9927 -4.5592 -4.5592 -4.4917 -4.4917 -4.2445 -4.2445 4.6899 4.6899 7.8490 7.8490 12.7195 12.7195 14.0055 14.0055 16.7775 16.7775 18.0571 18.0571 k = 0.5000-0.2887 0.4082 ( 1106 PWs) bands (ev): -7.0462 -7.0462 -6.9927 -6.9927 -4.5593 -4.5593 -4.4917 -4.4917 -4.2443 -4.2443 4.7008 4.7008 7.8360 7.8360 12.7174 12.7174 14.0034 14.0034 16.7755 16.7755 18.0562 18.0562 k = 0.5000-0.2887 0.4082 ( 1106 PWs) bands (ev): -7.0462 -7.0462 -6.9927 -6.9927 -4.5593 -4.5593 -4.4917 -4.4917 -4.2443 -4.2443 4.7008 4.7008 7.8360 7.8360 12.7174 12.7174 14.0034 14.0034 16.7755 16.7755 18.0562 18.0562 k = 0.5000-0.2797 0.4146 ( 1106 PWs) bands (ev): -7.0462 -7.0462 -6.9927 -6.9927 -4.5592 -4.5592 -4.4917 -4.4917 -4.2445 -4.2445 4.7010 4.7010 7.8379 7.8379 12.7112 12.7112 13.9935 13.9935 16.7879 16.7879 18.0664 18.0664 k = 0.5000-0.2706 0.4210 ( 1106 PWs) bands (ev): -7.0460 -7.0460 -6.9927 -6.9927 -4.5590 -4.5590 -4.4916 -4.4916 -4.2450 -4.2450 4.7018 4.7018 7.8435 7.8435 12.6930 12.6930 13.9644 13.9644 16.8244 16.8244 18.0969 18.0969 k = 0.5000-0.2616 0.4274 ( 1106 PWs) bands (ev): -7.0458 -7.0458 -6.9927 -6.9927 -4.5586 -4.5586 -4.4915 -4.4915 -4.2459 -4.2459 4.7030 4.7030 7.8529 7.8529 12.6631 12.6631 13.9174 13.9174 16.8840 16.8840 18.1471 18.1471 k = 0.5000-0.2526 0.4338 ( 1106 PWs) bands (ev): -7.0454 -7.0454 -6.9927 -6.9927 -4.5581 -4.5581 -4.4913 -4.4913 -4.2472 -4.2472 4.7046 4.7046 7.8660 7.8660 12.6224 12.6224 13.8545 13.8545 16.9646 16.9646 18.2160 18.2160 k = 0.5000-0.2436 0.4401 ( 1110 PWs) bands (ev): -7.0450 -7.0450 -6.9928 -6.9928 -4.5575 -4.5575 -4.4911 -4.4911 -4.2488 -4.2488 4.7067 4.7067 7.8827 7.8827 12.5717 12.5717 13.7782 13.7782 17.0643 17.0643 18.3024 18.3024 k = 0.5000-0.2345 0.4465 ( 1114 PWs) bands (ev): -7.0444 -7.0444 -6.9928 -6.9928 -4.5567 -4.5567 -4.4908 -4.4908 -4.2508 -4.2508 4.7093 4.7093 7.9032 7.9032 12.5122 12.5122 13.6907 13.6907 17.1808 17.1808 18.4051 18.4051 k = 0.5000-0.2255 0.4529 ( 1114 PWs) bands (ev): -7.0438 -7.0438 -6.9929 -6.9929 -4.5559 -4.5559 -4.4904 -4.4904 -4.2531 -4.2531 4.7122 4.7122 7.9273 7.9273 12.4449 12.4449 13.5944 13.5944 17.3122 17.3122 18.5226 18.5226 k = 0.5000-0.2165 0.4593 ( 1110 PWs) bands (ev): -7.0431 -7.0431 -6.9929 -6.9929 -4.5550 -4.5550 -4.4899 -4.4899 -4.2557 -4.2557 4.7156 4.7156 7.9549 7.9549 12.3710 12.3710 13.4914 13.4914 17.4568 17.4568 18.6536 18.6536 k = 0.5000-0.2075 0.4657 ( 1114 PWs) bands (ev): -7.0423 -7.0423 -6.9930 -6.9930 -4.5541 -4.5541 -4.4893 -4.4893 -4.2586 -4.2586 4.7193 4.7193 7.9862 7.9862 12.2914 12.2914 13.3835 13.3835 17.6130 17.6130 18.7967 18.7967 k = 0.5000-0.1985 0.4720 ( 1114 PWs) bands (ev): -7.0414 -7.0414 -6.9931 -6.9931 -4.5531 -4.5531 -4.4885 -4.4885 -4.2618 -4.2618 4.7233 4.7233 8.0209 8.0209 12.2072 12.2072 13.2723 13.2723 17.7794 17.7794 18.9508 18.9508 k = 0.5000-0.1894 0.4784 ( 1114 PWs) bands (ev): -7.0404 -7.0404 -6.9932 -6.9932 -4.5521 -4.5521 -4.4875 -4.4875 -4.2654 -4.2654 4.7277 4.7277 8.0590 8.0590 12.1192 12.1192 13.1593 13.1593 17.9550 17.9550 19.1146 19.1146 k = 0.5000-0.1804 0.4848 ( 1114 PWs) bands (ev): -7.0394 -7.0394 -6.9934 -6.9934 -4.5512 -4.5512 -4.4863 -4.4863 -4.2692 -4.2692 4.7323 4.7323 8.1005 8.1005 12.0281 12.0281 13.0456 13.0456 18.1388 18.1388 19.2872 19.2872 k = 0.5000-0.1714 0.4912 ( 1114 PWs) bands (ev): -7.0383 -7.0383 -6.9935 -6.9935 -4.5503 -4.5503 -4.4848 -4.4848 -4.2732 -4.2732 4.7371 4.7371 8.1453 8.1453 11.9344 11.9344 12.9323 12.9323 18.3300 18.3300 19.4678 19.4678 k = 0.5000-0.1624 0.4976 ( 1114 PWs) bands (ev): -7.0372 -7.0372 -6.9937 -6.9937 -4.5494 -4.5494 -4.4831 -4.4831 -4.2775 -4.2775 4.7421 4.7421 8.1932 8.1932 11.8388 11.8388 12.8206 12.8206 18.5279 18.5279 19.6555 19.6555 k = 0.5000-0.1534 0.5039 ( 1108 PWs) bands (ev): -7.0360 -7.0360 -6.9939 -6.9939 -4.5487 -4.5487 -4.4812 -4.4812 -4.2820 -4.2820 4.7472 4.7472 8.2441 8.2441 11.7416 11.7416 12.7112 12.7112 18.7318 18.7318 19.8498 19.8498 k = 0.5000-0.1443 0.5103 ( 1108 PWs) bands (ev): -7.0348 -7.0348 -6.9941 -6.9941 -4.5480 -4.5480 -4.4789 -4.4789 -4.2867 -4.2867 4.7524 4.7524 8.2979 8.2979 11.6432 11.6432 12.6049 12.6049 18.9411 18.9411 20.0499 20.0499 k = 0.5000-0.1353 0.5167 ( 1108 PWs) bands (ev): -7.0336 -7.0336 -6.9944 -6.9944 -4.5475 -4.5475 -4.4764 -4.4764 -4.2915 -4.2915 4.7576 4.7576 8.3545 8.3545 11.5440 11.5440 12.5026 12.5026 19.1553 19.1553 20.2555 20.2555 k = 0.5000-0.1263 0.5231 ( 1110 PWs) bands (ev): -7.0323 -7.0323 -6.9947 -6.9947 -4.5471 -4.5471 -4.4736 -4.4736 -4.2965 -4.2965 4.7628 4.7628 8.4136 8.4136 11.4441 11.4441 12.4049 12.4049 19.3738 19.3738 20.4661 20.4661 k = 0.5000-0.1173 0.5294 ( 1110 PWs) bands (ev): -7.0311 -7.0311 -6.9950 -6.9950 -4.5467 -4.5467 -4.4706 -4.4706 -4.3016 -4.3016 4.7680 4.7680 8.4750 8.4750 11.3439 11.3439 12.3124 12.3124 19.5961 19.5961 20.6813 20.6813 k = 0.5000-0.1083 0.5358 ( 1110 PWs) bands (ev): -7.0298 -7.0298 -6.9954 -6.9954 -4.5465 -4.5465 -4.4673 -4.4673 -4.3069 -4.3069 4.7730 4.7730 8.5385 8.5385 11.2439 11.2439 12.2255 12.2255 19.8215 19.8215 20.9007 20.9007 k = 0.5000-0.0992 0.5422 ( 1106 PWs) bands (ev): -7.0285 -7.0285 -6.9957 -6.9957 -4.5464 -4.5464 -4.4638 -4.4638 -4.3121 -4.3121 4.7778 4.7778 8.6037 8.6037 11.1443 11.1443 12.1448 12.1448 20.0493 20.0493 21.1242 21.1242 k = 0.5000-0.0902 0.5486 ( 1106 PWs) bands (ev): -7.0273 -7.0273 -6.9961 -6.9961 -4.5463 -4.5463 -4.4602 -4.4602 -4.3174 -4.3174 4.7825 4.7825 8.6701 8.6701 11.0458 11.0458 12.0704 12.0704 20.2788 20.2788 21.3513 21.3513 k = 0.5000-0.0812 0.5550 ( 1110 PWs) bands (ev): -7.0261 -7.0261 -6.9965 -6.9965 -4.5463 -4.5463 -4.4564 -4.4564 -4.3226 -4.3226 4.7868 4.7868 8.7373 8.7373 10.9489 10.9489 12.0028 12.0028 20.5090 20.5090 21.5818 21.5818 k = 0.5000-0.0722 0.5613 ( 1110 PWs) bands (ev): -7.0249 -7.0249 -6.9970 -6.9970 -4.5463 -4.5463 -4.4526 -4.4526 -4.3277 -4.3277 4.7908 4.7908 8.8045 8.8045 10.8546 10.8546 11.9420 11.9420 20.7386 20.7386 21.8155 21.8155 k = 0.5000-0.0631 0.5677 ( 1110 PWs) bands (ev): -7.0239 -7.0239 -6.9974 -6.9974 -4.5464 -4.5464 -4.4487 -4.4487 -4.3327 -4.3327 4.7945 4.7945 8.8709 8.8709 10.7638 10.7638 11.8882 11.8882 20.9658 20.9658 22.0521 22.0521 k = 0.5000-0.0541 0.5741 ( 1112 PWs) bands (ev): -7.0229 -7.0229 -6.9978 -6.9978 -4.5465 -4.5465 -4.4450 -4.4450 -4.3374 -4.3374 4.7978 4.7978 8.9353 8.9353 10.6779 10.6779 11.8416 11.8416 21.1882 21.1882 22.2912 22.2912 k = 0.5000-0.0451 0.5805 ( 1112 PWs) bands (ev): -7.0220 -7.0220 -6.9982 -6.9982 -4.5466 -4.5466 -4.4414 -4.4414 -4.3418 -4.3418 4.8006 4.8006 8.9962 8.9962 10.5985 10.5985 11.8020 11.8020 21.4022 21.4022 22.5324 22.5324 k = 0.5000-0.0361 0.5869 ( 1112 PWs) bands (ev): -7.0212 -7.0212 -6.9986 -6.9986 -4.5467 -4.5467 -4.4382 -4.4382 -4.3457 -4.3457 4.8030 4.8030 9.0517 9.0517 10.5277 10.5277 11.7696 11.7696 21.6024 21.6024 22.7752 22.7752 k = 0.5000-0.0271 0.5932 ( 1112 PWs) bands (ev): -7.0205 -7.0205 -6.9989 -6.9989 -4.5468 -4.5468 -4.4354 -4.4354 -4.3490 -4.3490 4.8049 4.8049 9.0993 9.0993 10.4681 10.4681 11.7445 11.7445 21.7809 21.7809 23.0187 23.0187 k = 0.5000-0.0180 0.5996 ( 1120 PWs) bands (ev): -7.0201 -7.0201 -6.9991 -6.9991 -4.5468 -4.5468 -4.4333 -4.4333 -4.3516 -4.3516 4.8062 4.8062 9.1363 9.1363 10.4224 10.4224 11.7265 11.7265 21.9260 21.9260 23.2614 23.2614 k = 0.5000-0.0090 0.6060 ( 1124 PWs) bands (ev): -7.0198 -7.0198 -6.9992 -6.9992 -4.5469 -4.5469 -4.4319 -4.4319 -4.3532 -4.3532 4.8070 4.8070 9.1599 9.1599 10.3935 10.3935 11.7157 11.7157 22.0229 22.0229 23.5009 23.5009 k = 0.5000 0.0000 0.6124 ( 1124 PWs) bands (ev): -7.0197 -7.0197 -6.9993 -6.9993 -4.5469 -4.5469 -4.4314 -4.4314 -4.3537 -4.3537 4.8073 4.8073 9.1681 9.1681 10.3836 10.3836 11.7121 11.7121 22.0572 22.0572 23.7141 23.7141 k = 0.5000 0.0000 0.6124 ( 1124 PWs) bands (ev): -7.0197 -7.0197 -6.9993 -6.9993 -4.5469 -4.5469 -4.4314 -4.4314 -4.3537 -4.3537 4.8073 4.8073 9.1681 9.1681 10.3836 10.3836 11.7121 11.7121 22.0572 22.0572 23.7141 23.7141 k = 0.4946 0.0094 0.6124 ( 1124 PWs) bands (ev): -7.0198 -7.0198 -6.9992 -6.9992 -4.5469 -4.5469 -4.4316 -4.4316 -4.3535 -4.3535 4.8057 4.8057 9.1637 9.1637 10.3863 10.3863 11.7206 11.7206 22.0327 22.0327 23.5759 23.5759 k = 0.4891 0.0188 0.6124 ( 1122 PWs) bands (ev): -7.0200 -7.0200 -6.9991 -6.9991 -4.5468 -4.5468 -4.4323 -4.4323 -4.3529 -4.3529 4.8011 4.8011 9.1514 9.1514 10.3923 10.3923 11.7475 11.7475 21.9552 21.9552 23.4384 23.4384 k = 0.4837 0.0282 0.6124 ( 1114 PWs) bands (ev): -7.0204 -7.0204 -6.9989 -6.9989 -4.5467 -4.5467 -4.4334 -4.4334 -4.3519 -4.3519 4.7942 4.7942 9.1321 9.1321 10.3983 10.3983 11.7941 11.7941 21.8249 21.8249 23.3296 23.3296 k = 0.4783 0.0377 0.6124 ( 1112 PWs) bands (ev): -7.0209 -7.0209 -6.9986 -6.9986 -4.5465 -4.5465 -4.4348 -4.4348 -4.3506 -4.3506 4.7853 4.7853 9.1075 9.1075 10.4017 10.4017 11.8610 11.8610 21.6498 21.6498 23.2478 23.2478 k = 0.4728 0.0471 0.6124 ( 1113 PWs) bands (ev): -7.0215 -7.0215 -6.9983 -6.9983 -4.5462 -4.5462 -4.4366 -4.4366 -4.3491 -4.3491 4.7749 4.7749 9.0789 9.0789 10.4010 10.4010 11.9475 11.9475 21.4414 21.4414 23.1859 23.1859 k = 0.4674 0.0565 0.6124 ( 1113 PWs) bands (ev): -7.0223 -7.0223 -6.9979 -6.9979 -4.5459 -4.5459 -4.4386 -4.4386 -4.3473 -4.3473 4.7633 4.7633 9.0477 9.0477 10.3958 10.3958 12.0522 12.0522 21.2106 21.2106 23.1372 23.1372 k = 0.4620 0.0659 0.6124 ( 1115 PWs) bands (ev): -7.0231 -7.0231 -6.9975 -6.9975 -4.5455 -4.5455 -4.4409 -4.4409 -4.3453 -4.3453 4.7509 4.7509 9.0149 9.0149 10.3862 10.3862 12.1731 12.1731 20.9658 20.9658 23.0967 23.0967 k = 0.4565 0.0753 0.6124 ( 1115 PWs) bands (ev): -7.0239 -7.0239 -6.9970 -6.9970 -4.5450 -4.5450 -4.4433 -4.4433 -4.3433 -4.3433 4.7381 4.7381 8.9816 8.9816 10.3730 10.3730 12.3080 12.3080 20.7130 20.7130 23.0613 23.0613 k = 0.4511 0.0847 0.6124 ( 1110 PWs) bands (ev): -7.0248 -7.0248 -6.9965 -6.9965 -4.5445 -4.5445 -4.4459 -4.4459 -4.3412 -4.3412 4.7250 4.7250 8.9483 8.9483 10.3572 10.3572 12.4544 12.4544 20.4563 20.4563 23.0296 23.0296 k = 0.4457 0.0941 0.6124 ( 1108 PWs) bands (ev): -7.0257 -7.0257 -6.9961 -6.9961 -4.5439 -4.5439 -4.4485 -4.4485 -4.3391 -4.3391 4.7119 4.7119 8.9158 8.9158 10.3395 10.3395 12.6101 12.6101 20.1988 20.1988 23.0005 23.0005 k = 0.4402 0.1035 0.6124 ( 1110 PWs) bands (ev): -7.0266 -7.0266 -6.9956 -6.9956 -4.5432 -4.5432 -4.4511 -4.4511 -4.3370 -4.3370 4.6991 4.6991 8.8845 8.8845 10.3208 10.3208 12.7729 12.7729 19.9428 19.9428 22.9737 22.9737 k = 0.4348 0.1130 0.6124 ( 1110 PWs) bands (ev): -7.0275 -7.0275 -6.9952 -6.9952 -4.5425 -4.5425 -4.4538 -4.4538 -4.3349 -4.3349 4.6868 4.6868 8.8548 8.8548 10.3019 10.3019 12.9408 12.9408 19.6903 19.6903 22.9490 22.9490 k = 0.4293 0.1224 0.6124 ( 1110 PWs) bands (ev): -7.0283 -7.0283 -6.9948 -6.9948 -4.5417 -4.5417 -4.4564 -4.4564 -4.3330 -4.3330 4.6750 4.6750 8.8269 8.8269 10.2832 10.2832 13.1116 13.1116 19.4433 19.4433 22.9263 22.9263 k = 0.4239 0.1318 0.6124 ( 1112 PWs) bands (ev): -7.0291 -7.0291 -6.9944 -6.9944 -4.5409 -4.5409 -4.4589 -4.4589 -4.3311 -4.3311 4.6640 4.6640 8.8011 8.8011 10.2652 10.2652 13.2833 13.2833 19.2036 19.2036 22.9057 22.9057 k = 0.4185 0.1412 0.6124 ( 1108 PWs) bands (ev): -7.0299 -7.0299 -6.9940 -6.9940 -4.5400 -4.5400 -4.4613 -4.4613 -4.3294 -4.3294 4.6538 4.6538 8.7777 8.7777 10.2483 10.2483 13.4533 13.4533 18.9733 18.9733 22.8870 22.8870 k = 0.4130 0.1506 0.6124 ( 1114 PWs) bands (ev): -7.0306 -7.0306 -6.9937 -6.9937 -4.5392 -4.5392 -4.4635 -4.4635 -4.3279 -4.3279 4.6446 4.6446 8.7566 8.7566 10.2329 10.2329 13.6189 13.6189 18.7550 18.7550 22.8705 22.8705 k = 0.4076 0.1600 0.6124 ( 1114 PWs) bands (ev): -7.0312 -7.0312 -6.9934 -6.9934 -4.5384 -4.5384 -4.4655 -4.4655 -4.3265 -4.3265 4.6365 4.6365 8.7382 8.7382 10.2191 10.2191 13.7771 13.7771 18.5517 18.5517 22.8561 22.8561 k = 0.4022 0.1694 0.6124 ( 1118 PWs) bands (ev): -7.0318 -7.0318 -6.9932 -6.9932 -4.5377 -4.5377 -4.4673 -4.4673 -4.3253 -4.3253 4.6295 4.6295 8.7225 8.7225 10.2071 10.2071 13.9239 13.9239 18.3668 18.3668 22.8438 22.8438 k = 0.3967 0.1789 0.6124 ( 1118 PWs) bands (ev): -7.0322 -7.0322 -6.9930 -6.9930 -4.5370 -4.5370 -4.4689 -4.4689 -4.3244 -4.3244 4.6237 4.6237 8.7095 8.7095 10.1972 10.1972 14.0550 14.0550 18.2049 18.2049 22.8337 22.8337 k = 0.3913 0.1883 0.6124 ( 1120 PWs) bands (ev): -7.0326 -7.0326 -6.9928 -6.9928 -4.5365 -4.5365 -4.4701 -4.4701 -4.3236 -4.3236 4.6191 4.6191 8.6993 8.6993 10.1893 10.1893 14.1652 14.1652 18.0708 18.0708 22.8258 22.8258 k = 0.3859 0.1977 0.6124 ( 1124 PWs) bands (ev): -7.0328 -7.0328 -6.9927 -6.9927 -4.5361 -4.5361 -4.4711 -4.4711 -4.3230 -4.3230 4.6158 4.6158 8.6920 8.6920 10.1836 10.1836 14.2492 14.2492 17.9698 17.9698 22.8202 22.8202 k = 0.3804 0.2071 0.6124 ( 1121 PWs) bands (ev): -7.0330 -7.0330 -6.9926 -6.9926 -4.5358 -4.5358 -4.4716 -4.4716 -4.3227 -4.3227 4.6138 4.6138 8.6876 8.6876 10.1802 10.1802 14.3020 14.3020 17.9068 17.9068 22.8168 22.8168 k = 0.3750 0.2165 0.6124 ( 1121 PWs) bands (ev): -7.0330 -7.0330 -6.9926 -6.9926 -4.5357 -4.5357 -4.4718 -4.4718 -4.3226 -4.3226 4.6132 4.6132 8.6862 8.6862 10.1791 10.1791 14.3201 14.3201 17.8853 17.8853 22.8156 22.8156 k = 0.3750 0.2165 0.6124 ( 1121 PWs) bands (ev): -7.0330 -7.0330 -6.9926 -6.9926 -4.5357 -4.5357 -4.4718 -4.4718 -4.3226 -4.3226 4.6132 4.6132 8.6862 8.6862 10.1791 10.1791 14.3201 14.3201 17.8853 17.8853 22.8156 22.8156 k = 0.3695 0.2133 0.6034 ( 1121 PWs) bands (ev): -7.0327 -7.0327 -6.9925 -6.9925 -4.5348 -4.5348 -4.4693 -4.4693 -4.3283 -4.3283 4.5822 4.5822 8.7438 8.7438 10.0970 10.0970 14.3977 14.3977 17.9385 17.9385 23.1340 23.1340 k = 0.3640 0.2101 0.5944 ( 1129 PWs) bands (ev): -7.0326 -7.0326 -6.9925 -6.9925 -4.5341 -4.5341 -4.4668 -4.4668 -4.3341 -4.3341 4.5459 4.5459 8.7980 8.7980 10.0318 10.0318 14.4786 14.4786 17.9937 17.9937 23.4549 23.4549 k = 0.3585 0.2070 0.5854 ( 1123 PWs) bands (ev): -7.0325 -7.0325 -6.9924 -6.9924 -4.5334 -4.5334 -4.4641 -4.4641 -4.3399 -4.3399 4.5038 4.5038 8.8474 8.8474 9.9854 9.9854 14.5627 14.5627 18.0509 18.0509 23.7778 23.7778 k = 0.3529 0.2038 0.5764 ( 1123 PWs) bands (ev): -7.0324 -7.0324 -6.9924 -6.9924 -4.5329 -4.5329 -4.4614 -4.4614 -4.3457 -4.3457 4.4558 4.4558 8.8909 8.8909 9.9594 9.9594 14.6500 14.6500 18.1103 18.1103 24.1023 24.1023 k = 0.3474 0.2006 0.5673 ( 1125 PWs) bands (ev): -7.0325 -7.0325 -6.9925 -6.9925 -4.5324 -4.5324 -4.4586 -4.4586 -4.3514 -4.3514 4.4015 4.4015 8.9281 8.9281 9.9546 9.9546 14.7403 14.7403 18.1718 18.1718 24.4275 24.4275 k = 0.3419 0.1974 0.5583 ( 1125 PWs) bands (ev): -7.0327 -7.0327 -6.9925 -6.9925 -4.5320 -4.5320 -4.4559 -4.4559 -4.3570 -4.3570 4.3410 4.3410 8.9593 8.9593 9.9708 9.9708 14.8334 14.8334 18.2356 18.2356 24.7523 24.7523 k = 0.3364 0.1942 0.5493 ( 1125 PWs) bands (ev): -7.0329 -7.0329 -6.9926 -6.9926 -4.5316 -4.5316 -4.4533 -4.4533 -4.3625 -4.3625 4.2741 4.2741 8.9861 8.9861 10.0066 10.0066 14.9293 14.9293 18.3016 18.3016 25.0746 25.0746 k = 0.3309 0.1910 0.5403 ( 1125 PWs) bands (ev): -7.0332 -7.0332 -6.9928 -6.9928 -4.5314 -4.5314 -4.4508 -4.4508 -4.3679 -4.3679 4.2011 4.2011 9.0107 9.0107 10.0597 10.0597 15.0279 15.0279 18.3699 18.3699 25.3894 25.3894 k = 0.3254 0.1879 0.5313 ( 1117 PWs) bands (ev): -7.0336 -7.0336 -6.9930 -6.9930 -4.5311 -4.5311 -4.4485 -4.4485 -4.3730 -4.3730 4.1220 4.1220 9.0355 9.0355 10.1278 10.1278 15.1290 15.1290 18.4407 18.4407 25.6817 25.6817 k = 0.3199 0.1847 0.5223 ( 1117 PWs) bands (ev): -7.0341 -7.0341 -6.9933 -6.9933 -4.5310 -4.5310 -4.4465 -4.4465 -4.3779 -4.3779 4.0371 4.0371 9.0628 9.0628 10.2083 10.2083 15.2325 15.2325 18.5138 18.5138 25.8922 25.8922 k = 0.3143 0.1815 0.5133 ( 1115 PWs) bands (ev): -7.0346 -7.0346 -6.9936 -6.9936 -4.5308 -4.5308 -4.4448 -4.4448 -4.3823 -4.3823 3.9468 3.9468 9.0943 9.0943 10.2991 10.2991 15.3384 15.3384 18.5893 18.5893 25.9047 25.9047 k = 0.3088 0.1783 0.5043 ( 1117 PWs) bands (ev): -7.0351 -7.0351 -6.9940 -6.9940 -4.5307 -4.5307 -4.4437 -4.4437 -4.3864 -4.3864 3.8516 3.8516 9.1314 9.1314 10.3985 10.3985 15.4464 15.4464 18.6674 18.6674 25.7923 25.7923 k = 0.3033 0.1751 0.4953 ( 1117 PWs) bands (ev): -7.0358 -7.0358 -6.9945 -6.9945 -4.5306 -4.5306 -4.4432 -4.4432 -4.3898 -4.3898 3.7519 3.7519 9.1751 9.1751 10.5053 10.5053 15.5564 15.5564 18.7479 18.7479 25.6479 25.6479 k = 0.2978 0.1719 0.4863 ( 1117 PWs) bands (ev): -7.0364 -7.0364 -6.9950 -6.9950 -4.5305 -4.5305 -4.4433 -4.4433 -4.3926 -4.3926 3.6481 3.6481 9.2257 9.2257 10.6184 10.6184 15.6684 15.6684 18.8310 18.8310 25.4949 25.4949 k = 0.2923 0.1687 0.4773 ( 1117 PWs) bands (ev): -7.0371 -7.0371 -6.9956 -6.9956 -4.5304 -4.5304 -4.4443 -4.4443 -4.3948 -4.3948 3.5408 3.5408 9.2838 9.2838 10.7370 10.7370 15.7822 15.7822 18.9167 18.9167 25.3395 25.3395 k = 0.2868 0.1656 0.4683 ( 1117 PWs) bands (ev): -7.0379 -7.0379 -6.9964 -6.9964 -4.5304 -4.5304 -4.4460 -4.4460 -4.3962 -4.3962 3.4304 3.4304 9.3492 9.3492 10.8607 10.8607 15.8975 15.8975 19.0050 19.0050 25.1839 25.1839 k = 0.2812 0.1624 0.4593 ( 1117 PWs) bands (ev): -7.0387 -7.0387 -6.9971 -6.9971 -4.5302 -4.5302 -4.4483 -4.4483 -4.3971 -4.3971 3.3176 3.3176 9.4221 9.4221 10.9888 10.9888 16.0144 16.0144 19.0959 19.0959 25.0293 25.0293 k = 0.2757 0.1592 0.4503 ( 1117 PWs) bands (ev): -7.0395 -7.0395 -6.9980 -6.9980 -4.5301 -4.5301 -4.4513 -4.4513 -4.3975 -4.3975 3.2027 3.2027 9.5024 9.5024 11.1212 11.1212 16.1325 16.1325 19.1894 19.1894 24.8762 24.8762 k = 0.2702 0.1560 0.4413 ( 1117 PWs) bands (ev): -7.0403 -7.0403 -6.9989 -6.9989 -4.5300 -4.5300 -4.4546 -4.4546 -4.3975 -4.3975 3.0862 3.0862 9.5898 9.5898 11.2573 11.2573 16.2517 16.2517 19.2857 19.2857 24.7251 24.7251 k = 0.2647 0.1528 0.4323 ( 1113 PWs) bands (ev): -7.0412 -7.0412 -6.9999 -6.9999 -4.5298 -4.5298 -4.4583 -4.4583 -4.3974 -4.3974 2.9685 2.9685 9.6842 9.6842 11.3972 11.3972 16.3718 16.3718 19.3847 19.3847 24.5762 24.5762 k = 0.2592 0.1496 0.4233 ( 1113 PWs) bands (ev): -7.0421 -7.0421 -7.0010 -7.0010 -4.5296 -4.5296 -4.4622 -4.4622 -4.3972 -4.3972 2.8501 2.8501 9.7853 9.7853 11.5404 11.5404 16.4926 16.4926 19.4864 19.4864 24.4296 24.4296 k = 0.2537 0.1465 0.4143 ( 1117 PWs) bands (ev): -7.0430 -7.0430 -7.0022 -7.0022 -4.5294 -4.5294 -4.4663 -4.4663 -4.3971 -4.3971 2.7312 2.7312 9.8929 9.8929 11.6869 11.6869 16.6139 16.6139 19.5909 19.5909 24.2856 24.2856 k = 0.2482 0.1433 0.4052 ( 1117 PWs) bands (ev): -7.0439 -7.0439 -7.0034 -7.0034 -4.5291 -4.5291 -4.4704 -4.4704 -4.3969 -4.3969 2.6124 2.6124 10.0067 10.0067 11.8366 11.8366 16.7355 16.7355 19.6982 19.6982 24.1443 24.1443 k = 0.2426 0.1401 0.3962 ( 1113 PWs) bands (ev): -7.0448 -7.0448 -7.0047 -7.0047 -4.5288 -4.5288 -4.4746 -4.4746 -4.3970 -4.3970 2.4938 2.4938 10.1267 10.1267 11.9893 11.9893 16.8570 16.8570 19.8083 19.8083 24.0057 24.0057 k = 0.2371 0.1369 0.3872 ( 1113 PWs) bands (ev): -7.0457 -7.0457 -7.0060 -7.0060 -4.5284 -4.5284 -4.4787 -4.4787 -4.3971 -4.3971 2.3758 2.3758 10.2524 10.2524 12.1449 12.1449 16.9782 16.9782 19.9212 19.9212 23.8700 23.8700 k = 0.2316 0.1337 0.3782 ( 1113 PWs) bands (ev): -7.0467 -7.0467 -7.0074 -7.0074 -4.5280 -4.5280 -4.4828 -4.4828 -4.3975 -4.3975 2.2586 2.2586 10.3837 10.3837 12.3033 12.3033 17.0987 17.0987 20.0370 20.0370 23.7372 23.7372 k = 0.2261 0.1305 0.3692 ( 1103 PWs) bands (ev): -7.0476 -7.0476 -7.0089 -7.0089 -4.5275 -4.5275 -4.4869 -4.4869 -4.3981 -4.3981 2.1425 2.1425 10.5203 10.5203 12.4645 12.4645 17.2184 17.2184 20.1556 20.1556 23.6074 23.6074 k = 0.2206 0.1274 0.3602 ( 1097 PWs) bands (ev): -7.0485 -7.0485 -7.0104 -7.0104 -4.5269 -4.5269 -4.4910 -4.4910 -4.3989 -4.3989 2.0277 2.0277 10.6621 10.6621 12.6283 12.6283 17.3367 17.3367 20.2771 20.2771 23.4806 23.4806 k = 0.2151 0.1242 0.3512 ( 1097 PWs) bands (ev): -7.0495 -7.0495 -7.0120 -7.0120 -4.5264 -4.5264 -4.4949 -4.4949 -4.3999 -4.3999 1.9144 1.9144 10.8088 10.8088 12.7946 12.7946 17.4535 17.4535 20.4015 20.4015 23.3567 23.3567 k = 0.2096 0.1210 0.3422 ( 1097 PWs) bands (ev): -7.0504 -7.0504 -7.0137 -7.0137 -4.5257 -4.5257 -4.4989 -4.4989 -4.4011 -4.4011 1.8027 1.8027 10.9602 10.9602 12.9635 12.9635 17.5682 17.5682 20.5287 20.5287 23.2358 23.2358 k = 0.2040 0.1178 0.3332 ( 1093 PWs) bands (ev): -7.0514 -7.0514 -7.0154 -7.0154 -4.5250 -4.5250 -4.5027 -4.5027 -4.4026 -4.4026 1.6929 1.6929 11.1161 11.1161 13.1348 13.1348 17.6804 17.6804 20.6589 20.6589 23.1179 23.1179 k = 0.1985 0.1146 0.3242 ( 1093 PWs) bands (ev): -7.0523 -7.0523 -7.0171 -7.0171 -4.5242 -4.5242 -4.5064 -4.5064 -4.4043 -4.4043 1.5851 1.5851 11.2763 11.2763 13.3085 13.3085 17.7899 17.7899 20.7918 20.7918 23.0029 23.0029 k = 0.1930 0.1114 0.3152 ( 1093 PWs) bands (ev): -7.0532 -7.0532 -7.0189 -7.0189 -4.5234 -4.5234 -4.5101 -4.5101 -4.4062 -4.4062 1.4795 1.4795 11.4406 11.4406 13.4845 13.4845 17.8961 17.8961 20.9275 20.9275 22.8909 22.8909 k = 0.1875 0.1083 0.3062 ( 1093 PWs) bands (ev): -7.0541 -7.0541 -7.0207 -7.0207 -4.5226 -4.5226 -4.5137 -4.5137 -4.4083 -4.4083 1.3760 1.3760 11.6087 11.6087 13.6627 13.6627 17.9987 17.9987 21.0660 21.0660 22.7817 22.7817 k = 0.1820 0.1051 0.2972 ( 1103 PWs) bands (ev): -7.0550 -7.0550 -7.0226 -7.0226 -4.5218 -4.5218 -4.5171 -4.5171 -4.4106 -4.4106 1.2750 1.2750 11.7804 11.7804 13.8431 13.8431 18.0972 18.0972 21.2071 21.2071 22.6756 22.6756 k = 0.1765 0.1019 0.2882 ( 1103 PWs) bands (ev): -7.0559 -7.0559 -7.0245 -7.0245 -4.5219 -4.5219 -4.5194 -4.5194 -4.4131 -4.4131 1.1763 1.1763 11.9555 11.9555 14.0256 14.0256 18.1913 18.1913 21.3506 21.3506 22.5726 22.5726 k = 0.1710 0.0987 0.2792 ( 1103 PWs) bands (ev): -7.0568 -7.0568 -7.0264 -7.0264 -4.5246 -4.5246 -4.5191 -4.5191 -4.4158 -4.4158 1.0803 1.0803 12.1337 12.1337 14.2102 14.2102 18.2807 18.2807 21.4961 21.4961 22.4730 22.4730 k = 0.1654 0.0955 0.2702 ( 1103 PWs) bands (ev): -7.0576 -7.0576 -7.0283 -7.0283 -4.5278 -4.5278 -4.5181 -4.5181 -4.4186 -4.4186 0.9869 0.9869 12.3148 12.3148 14.3967 14.3967 18.3651 18.3651 21.6428 21.6428 22.3777 22.3777 k = 0.1599 0.0923 0.2612 ( 1103 PWs) bands (ev): -7.0584 -7.0584 -7.0303 -7.0303 -4.5310 -4.5310 -4.5169 -4.5169 -4.4215 -4.4215 0.8961 0.8961 12.4984 12.4984 14.5852 14.5852 18.4443 18.4443 21.7883 21.7883 22.2890 22.2890 k = 0.1544 0.0891 0.2522 ( 1107 PWs) bands (ev): -7.0593 -7.0593 -7.0323 -7.0323 -4.5342 -4.5342 -4.5157 -4.5157 -4.4246 -4.4246 0.8082 0.8082 12.6843 12.6843 14.7754 14.7754 18.5182 18.5182 21.9231 21.9231 22.2163 22.2163 k = 0.1489 0.0860 0.2431 ( 1111 PWs) bands (ev): -7.0601 -7.0601 -7.0343 -7.0343 -4.5373 -4.5373 -4.5145 -4.5145 -4.4278 -4.4278 0.7230 0.7230 12.8721 12.8721 14.9675 14.9675 18.5869 18.5869 21.9965 21.9965 22.2103 22.2103 k = 0.1434 0.0828 0.2341 ( 1115 PWs) bands (ev): -7.0608 -7.0608 -7.0363 -7.0363 -4.5403 -4.5403 -4.5132 -4.5132 -4.4310 -4.4310 0.6408 0.6408 13.0615 13.0615 15.1612 15.1612 18.6505 18.6505 21.9601 21.9601 22.3192 22.3192 k = 0.1379 0.0796 0.2251 ( 1111 PWs) bands (ev): -7.0616 -7.0616 -7.0383 -7.0383 -4.5433 -4.5433 -4.5119 -4.5119 -4.4343 -4.4343 0.5615 0.5615 13.2520 13.2520 15.3565 15.3565 18.7092 18.7092 21.8895 21.8895 22.4672 22.4672 k = 0.1324 0.0764 0.2161 ( 1107 PWs) bands (ev): -7.0623 -7.0623 -7.0403 -7.0403 -4.5463 -4.5463 -4.5106 -4.5106 -4.4377 -4.4377 0.4851 0.4851 13.4432 13.4432 15.5533 15.5533 18.7634 18.7634 21.8139 21.8139 22.6248 22.6248 k = 0.1268 0.0732 0.2071 ( 1107 PWs) bands (ev): -7.0630 -7.0630 -7.0423 -7.0423 -4.5491 -4.5491 -4.5092 -4.5092 -4.4410 -4.4410 0.4117 0.4117 13.6345 13.6345 15.7515 15.7515 18.8136 18.8136 21.7391 21.7391 22.7856 22.7856 k = 0.1213 0.0700 0.1981 ( 1107 PWs) bands (ev): -7.0637 -7.0637 -7.0443 -7.0443 -4.5520 -4.5520 -4.5078 -4.5078 -4.4444 -4.4444 0.3414 0.3414 13.8255 13.8255 15.9510 15.9510 18.8603 18.8603 21.6666 21.6666 22.9466 22.9466 k = 0.1158 0.0669 0.1891 ( 1109 PWs) bands (ev): -7.0643 -7.0643 -7.0463 -7.0463 -4.5547 -4.5547 -4.5065 -4.5065 -4.4477 -4.4477 0.2741 0.2741 14.0155 14.0155 16.1517 16.1517 18.9044 18.9044 21.5974 21.5974 23.1048 23.1048 k = 0.1103 0.0637 0.1801 ( 1113 PWs) bands (ev): -7.0650 -7.0650 -7.0482 -7.0482 -4.5574 -4.5574 -4.5051 -4.5051 -4.4510 -4.4510 0.2098 0.2098 14.2038 14.2038 16.3534 16.3534 18.9464 18.9464 21.5318 21.5318 23.2541 23.2541 k = 0.1048 0.0605 0.1711 ( 1113 PWs) bands (ev): -7.0656 -7.0656 -7.0501 -7.0501 -4.5600 -4.5600 -4.5037 -4.5037 -4.4543 -4.4543 0.1487 0.1487 14.3897 14.3897 16.5561 16.5561 18.9872 18.9872 21.4704 21.4704 23.3823 23.3823 k = 0.0993 0.0573 0.1621 ( 1109 PWs) bands (ev): -7.0661 -7.0661 -7.0520 -7.0520 -4.5625 -4.5625 -4.5024 -4.5024 -4.4574 -4.4574 0.0907 0.0907 14.5723 14.5723 16.7595 16.7595 19.0276 19.0276 21.4133 21.4133 23.4686 23.4686 k = 0.0938 0.0541 0.1531 ( 1117 PWs) bands (ev): -7.0667 -7.0667 -7.0538 -7.0538 -4.5650 -4.5650 -4.5011 -4.5011 -4.4605 -4.4605 0.0358 0.0358 14.7508 14.7508 16.9635 16.9635 19.0682 19.0682 21.3611 21.3611 23.5042 23.5042 k = 0.0882 0.0509 0.1441 ( 1113 PWs) bands (ev): -7.0672 -7.0672 -7.0556 -7.0556 -4.5674 -4.5674 -4.4998 -4.4998 -4.4634 -4.4634 -0.0160 -0.0160 14.9242 14.9242 17.1680 17.1680 19.1099 19.1099 21.3141 21.3141 23.5062 23.5062 k = 0.0827 0.0478 0.1351 ( 1115 PWs) bands (ev): -7.0677 -7.0677 -7.0573 -7.0573 -4.5697 -4.5697 -4.4985 -4.4985 -4.4663 -4.4663 -0.0647 -0.0647 15.0914 15.0914 17.3726 17.3726 19.1533 19.1533 21.2728 21.2728 23.4922 23.4922 k = 0.0772 0.0446 0.1261 ( 1107 PWs) bands (ev): -7.0681 -7.0681 -7.0590 -7.0590 -4.5719 -4.5719 -4.4973 -4.4973 -4.4690 -4.4690 -0.1102 -0.1102 15.2515 15.2515 17.5771 17.5771 19.1986 19.1986 21.2376 21.2376 23.4707 23.4707 k = 0.0717 0.0414 0.1171 ( 1107 PWs) bands (ev): -7.0686 -7.0686 -7.0605 -7.0605 -4.5740 -4.5740 -4.4961 -4.4961 -4.4715 -4.4715 -0.1526 -0.1526 15.4035 15.4035 17.7811 17.7811 19.2462 19.2462 21.2091 21.2091 23.4448 23.4448 k = 0.0662 0.0382 0.1081 ( 1109 PWs) bands (ev): -7.0690 -7.0690 -7.0620 -7.0620 -4.5760 -4.5760 -4.4950 -4.4950 -4.4739 -4.4739 -0.1918 -0.1918 15.5463 15.5463 17.9842 17.9842 19.2961 19.2961 21.1879 21.1879 23.4160 23.4160 k = 0.0607 0.0350 0.0991 ( 1109 PWs) bands (ev): -7.0693 -7.0693 -7.0634 -7.0634 -4.5779 -4.5779 -4.4940 -4.4940 -4.4761 -4.4761 -0.2278 -0.2278 15.6790 15.6790 18.1858 18.1858 19.3477 19.3477 21.1746 21.1746 23.3844 23.3844 k = 0.0551 0.0318 0.0901 ( 1103 PWs) bands (ev): -7.0697 -7.0697 -7.0647 -7.0647 -4.5797 -4.5797 -4.4930 -4.4930 -4.4782 -4.4782 -0.2608 -0.2608 15.8009 15.8009 18.3851 18.3851 19.4006 19.4006 21.1698 21.1698 23.3494 23.3494 k = 0.0496 0.0287 0.0810 ( 1103 PWs) bands (ev): -7.0700 -7.0700 -7.0659 -7.0659 -4.5813 -4.5813 -4.4921 -4.4921 -4.4800 -4.4800 -0.2906 -0.2906 15.9114 15.9114 18.5810 18.5810 19.4535 19.4535 21.1739 21.1739 23.3099 23.3099 k = 0.0441 0.0255 0.0720 ( 1103 PWs) bands (ev): -7.0703 -7.0703 -7.0670 -7.0670 -4.5828 -4.5828 -4.4913 -4.4913 -4.4817 -4.4817 -0.3172 -0.3172 16.0101 16.0101 18.7720 18.7720 19.5052 19.5052 21.1871 21.1871 23.2646 23.2646 k = 0.0386 0.0223 0.0630 ( 1103 PWs) bands (ev): -7.0705 -7.0705 -7.0680 -7.0680 -4.5841 -4.5841 -4.4906 -4.4906 -4.4832 -4.4832 -0.3407 -0.3407 16.0967 16.0967 18.9563 18.9563 19.5542 19.5542 21.2092 21.2092 23.2117 23.2117 k = 0.0331 0.0191 0.0540 ( 1103 PWs) bands (ev): -7.0707 -7.0707 -7.0689 -7.0689 -4.5853 -4.5853 -4.4899 -4.4899 -4.4845 -4.4845 -0.3611 -0.3611 16.1712 16.1712 19.1311 19.1311 19.5992 19.5992 21.2390 21.2390 23.1499 23.1500 k = 0.0276 0.0159 0.0450 ( 1095 PWs) bands (ev): -7.0709 -7.0709 -7.0696 -7.0696 -4.5863 -4.5863 -4.4894 -4.4894 -4.4856 -4.4856 -0.3783 -0.3783 16.2337 16.2337 19.2930 19.2930 19.6388 19.6388 21.2748 21.2748 23.0799 23.0799 k = 0.0221 0.0127 0.0360 ( 1095 PWs) bands (ev): -7.0710 -7.0710 -7.0702 -7.0702 -4.5871 -4.5871 -4.4889 -4.4889 -4.4865 -4.4865 -0.3924 -0.3924 16.2843 16.2843 19.4377 19.4377 19.6720 19.6720 21.3135 21.3135 23.0047 23.0047 k = 0.0165 0.0096 0.0270 ( 1095 PWs) bands (ev): -7.0711 -7.0711 -7.0707 -7.0707 -4.5878 -4.5878 -4.4886 -4.4886 -4.4872 -4.4872 -0.4033 -0.4033 16.3233 16.3233 19.5597 19.5597 19.6982 19.6982 21.3511 21.3511 22.9314 22.9314 k = 0.0110 0.0064 0.0180 ( 1091 PWs) bands (ev): -7.0712 -7.0712 -7.0710 -7.0710 -4.5882 -4.5882 -4.4883 -4.4883 -4.4877 -4.4877 -0.4112 -0.4112 16.3509 16.3509 19.6530 19.6530 19.7171 19.7171 21.3831 21.3831 22.8690 22.8690 k = 0.0055 0.0032 0.0090 ( 1073 PWs) bands (ev): -7.0712 -7.0712 -7.0712 -7.0712 -4.5885 -4.5885 -4.4881 -4.4881 -4.4880 -4.4880 -0.4158 -0.4158 16.3674 16.3674 19.7120 19.7120 19.7284 19.7284 21.4046 21.4046 22.8269 22.8269 k = 0.0000 0.0000 0.0000 ( 1067 PWs) bands (ev): -7.0713 -7.0713 -7.0713 -7.0713 -4.5886 -4.5886 -4.4881 -4.4881 -4.4881 -4.4881 -0.4174 -0.4174 16.3729 16.3729 19.7322 19.7322 19.7322 19.7322 21.4122 21.4122 22.8121 22.8121 k = 0.0000 0.0000 0.0000 ( 1067 PWs) bands (ev): -7.0713 -7.0713 -7.0713 -7.0713 -4.5886 -4.5886 -4.4881 -4.4881 -4.4881 -4.4881 -0.4174 -0.4174 16.3729 16.3729 19.7322 19.7322 19.7322 19.7322 21.4122 21.4122 22.8121 22.8121 k = 0.0089 0.0052 0.0036 ( 1073 PWs) bands (ev): -7.0712 -7.0712 -7.0712 -7.0712 -4.5885 -4.5885 -4.4881 -4.4881 -4.4880 -4.4880 -0.4159 -0.4159 16.3675 16.3675 19.7112 19.7112 19.7296 19.7296 21.4047 21.4047 22.8267 22.8267 k = 0.0179 0.0103 0.0073 ( 1091 PWs) bands (ev): -7.0712 -7.0712 -7.0710 -7.0710 -4.5882 -4.5882 -4.4883 -4.4883 -4.4877 -4.4877 -0.4113 -0.4113 16.3513 16.3513 19.6500 19.6500 19.7220 19.7220 21.3838 21.3838 22.8677 22.8677 k = 0.0268 0.0155 0.0109 ( 1091 PWs) bands (ev): -7.0711 -7.0711 -7.0707 -7.0707 -4.5878 -4.5878 -4.4886 -4.4886 -4.4871 -4.4871 -0.4036 -0.4036 16.3239 16.3239 19.5532 19.5532 19.7093 19.7093 21.3529 21.3529 22.9285 22.9285 k = 0.0357 0.0206 0.0146 ( 1097 PWs) bands (ev): -7.0711 -7.0711 -7.0702 -7.0702 -4.5871 -4.5871 -4.4891 -4.4891 -4.4864 -4.4864 -0.3928 -0.3928 16.2849 16.2849 19.4275 19.4275 19.6918 19.6918 21.3157 21.3157 23.0020 23.0020 k = 0.0446 0.0258 0.0182 ( 1097 PWs) bands (ev): -7.0709 -7.0709 -7.0696 -7.0696 -4.5863 -4.5863 -4.4896 -4.4896 -4.4854 -4.4854 -0.3789 -0.3789 16.2339 16.2339 19.2803 19.2803 19.6696 19.6696 21.2749 21.2749 23.0832 23.0832 k = 0.0536 0.0309 0.0219 ( 1097 PWs) bands (ev): -7.0708 -7.0708 -7.0689 -7.0689 -4.5853 -4.5853 -4.4903 -4.4903 -4.4842 -4.4842 -0.3620 -0.3620 16.1700 16.1700 19.1185 19.1185 19.6432 19.6432 21.2321 21.2321 23.1693 23.1693 k = 0.0625 0.0361 0.0255 ( 1097 PWs) bands (ev): -7.0706 -7.0706 -7.0680 -7.0680 -4.5841 -4.5841 -4.4911 -4.4911 -4.4828 -4.4828 -0.3420 -0.3420 16.0926 16.0926 18.9485 18.9485 19.6127 19.6127 21.1884 21.1884 23.2590 23.2590 k = 0.0714 0.0412 0.0292 ( 1097 PWs) bands (ev): -7.0704 -7.0704 -7.0670 -7.0670 -4.5828 -4.5828 -4.4919 -4.4919 -4.4812 -4.4812 -0.3189 -0.3189 16.0008 16.0008 18.7756 18.7756 19.5785 19.5785 21.1444 21.1444 23.3520 23.3520 k = 0.0804 0.0464 0.0328 ( 1097 PWs) bands (ev): -7.0702 -7.0702 -7.0659 -7.0659 -4.5813 -4.5813 -4.4929 -4.4929 -4.4794 -4.4794 -0.2927 -0.2927 15.8939 15.8939 18.6041 18.6041 19.5410 19.5410 21.1004 21.1004 23.4480 23.4480 k = 0.0893 0.0515 0.0365 ( 1097 PWs) bands (ev): -7.0699 -7.0699 -7.0647 -7.0647 -4.5797 -4.5797 -4.4940 -4.4940 -4.4773 -4.4773 -0.2634 -0.2634 15.7713 15.7713 18.4374 18.4374 19.5004 19.5004 21.0567 21.0567 23.5468 23.5468 k = 0.0982 0.0567 0.0401 ( 1100 PWs) bands (ev): -7.0696 -7.0696 -7.0633 -7.0633 -4.5779 -4.5779 -4.4952 -4.4952 -4.4751 -4.4751 -0.2310 -0.2310 15.6328 15.6328 18.2781 18.2781 19.4572 19.4573 21.0136 21.0136 23.6477 23.6477 k = 0.1071 0.0619 0.0437 ( 1100 PWs) bands (ev): -7.0693 -7.0693 -7.0619 -7.0619 -4.5761 -4.5761 -4.4965 -4.4965 -4.4727 -4.4727 -0.1956 -0.1956 15.4786 15.4786 18.1278 18.1278 19.4117 19.4117 20.9713 20.9713 23.7498 23.7498 k = 0.1161 0.0670 0.0474 ( 1106 PWs) bands (ev): -7.0690 -7.0690 -7.0604 -7.0604 -4.5740 -4.5740 -4.4979 -4.4979 -4.4702 -4.4702 -0.1570 -0.1570 15.3092 15.3092 17.9874 17.9874 19.3642 19.3642 20.9300 20.9300 23.8511 23.8511 k = 0.1250 0.0722 0.0510 ( 1107 PWs) bands (ev): -7.0687 -7.0687 -7.0587 -7.0587 -4.5719 -4.5719 -4.4994 -4.4994 -4.4674 -4.4674 -0.1153 -0.1153 15.1258 15.1258 17.8570 17.8570 19.3150 19.3150 20.8897 20.8897 23.9483 23.9483 k = 0.1339 0.0773 0.0547 ( 1107 PWs) bands (ev): -7.0683 -7.0683 -7.0570 -7.0570 -4.5697 -4.5697 -4.5009 -4.5009 -4.4645 -4.4645 -0.0706 -0.0706 14.9295 14.9295 17.7363 17.7363 19.2644 19.2644 20.8508 20.8508 24.0355 24.0355 k = 0.1429 0.0825 0.0583 ( 1104 PWs) bands (ev): -7.0680 -7.0680 -7.0552 -7.0552 -4.5675 -4.5675 -4.5024 -4.5024 -4.4614 -4.4614 -0.0227 -0.0227 14.7219 14.7219 17.6247 17.6247 19.2126 19.2126 20.8133 20.8133 24.1019 24.1019 k = 0.1518 0.0876 0.0620 ( 1107 PWs) bands (ev): -7.0676 -7.0676 -7.0534 -7.0534 -4.5651 -4.5651 -4.5040 -4.5040 -4.4582 -4.4582 0.0282 0.0282 14.5047 14.5047 17.5213 17.5213 19.1600 19.1600 20.7772 20.7772 24.1327 24.1327 k = 0.1607 0.0928 0.0656 ( 1104 PWs) bands (ev): -7.0673 -7.0673 -7.0515 -7.0515 -4.5628 -4.5628 -4.5057 -4.5057 -4.4548 -4.4548 0.0822 0.0822 14.2793 14.2793 17.4252 17.4252 19.1067 19.1067 20.7428 20.7428 24.1177 24.1177 k = 0.1696 0.0979 0.0693 ( 1104 PWs) bands (ev): -7.0669 -7.0669 -7.0495 -7.0495 -4.5604 -4.5604 -4.5073 -4.5073 -4.4513 -4.4513 0.1393 0.1393 14.0472 14.0472 17.3353 17.3353 19.0529 19.0529 20.7100 20.7100 24.0615 24.0615 k = 0.1786 0.1031 0.0729 ( 1104 PWs) bands (ev): -7.0665 -7.0665 -7.0475 -7.0475 -4.5581 -4.5581 -4.5089 -4.5089 -4.4476 -4.4476 0.1995 0.1995 13.8099 13.8099 17.2509 17.2509 18.9989 18.9989 20.6790 20.6790 23.9773 23.9773 k = 0.1875 0.1083 0.0765 ( 1098 PWs) bands (ev): -7.0661 -7.0661 -7.0454 -7.0454 -4.5558 -4.5558 -4.5104 -4.5104 -4.4439 -4.4439 0.2627 0.2627 13.5685 13.5685 17.1713 17.1713 18.9448 18.9448 20.6497 20.6497 23.8769 23.8769 k = 0.1964 0.1134 0.0802 ( 1098 PWs) bands (ev): -7.0657 -7.0657 -7.0434 -7.0434 -4.5537 -4.5537 -4.5118 -4.5118 -4.4400 -4.4400 0.3289 0.3289 13.3240 13.3240 17.0957 17.0957 18.8908 18.8908 20.6223 20.6223 23.7676 23.7676 k = 0.2054 0.1186 0.0838 ( 1098 PWs) bands (ev): -7.0654 -7.0654 -7.0413 -7.0413 -4.5517 -4.5517 -4.5130 -4.5130 -4.4361 -4.4361 0.3981 0.3981 13.0773 13.0773 17.0237 17.0237 18.8371 18.8371 20.5967 20.5967 23.6536 23.6536 k = 0.2143 0.1237 0.0875 ( 1098 PWs) bands (ev): -7.0650 -7.0650 -7.0391 -7.0391 -4.5501 -4.5501 -4.5139 -4.5139 -4.4320 -4.4320 0.4703 0.4703 12.8293 12.8293 16.9548 16.9548 18.7837 18.7837 20.5730 20.5730 23.5374 23.5374 k = 0.2232 0.1289 0.0911 ( 1104 PWs) bands (ev): -7.0646 -7.0646 -7.0370 -7.0370 -4.5487 -4.5487 -4.5145 -4.5145 -4.4279 -4.4279 0.5455 0.5455 12.5806 12.5806 16.8887 16.8887 18.7309 18.7309 20.5512 20.5512 23.4206 23.4206 k = 0.2321 0.1340 0.0948 ( 1104 PWs) bands (ev): -7.0642 -7.0642 -7.0349 -7.0349 -4.5478 -4.5478 -4.5147 -4.5147 -4.4237 -4.4237 0.6235 0.6235 12.3319 12.3319 16.8251 16.8251 18.6786 18.6786 20.5313 20.5313 23.3041 23.3041 k = 0.2411 0.1392 0.0984 ( 1101 PWs) bands (ev): -7.0639 -7.0639 -7.0327 -7.0327 -4.5474 -4.5474 -4.5144 -4.5144 -4.4195 -4.4195 0.7045 0.7045 12.0835 12.0835 16.7637 16.7637 18.6272 18.6272 20.5134 20.5134 23.1886 23.1886 k = 0.2500 0.1443 0.1021 ( 1101 PWs) bands (ev): -7.0635 -7.0635 -7.0306 -7.0306 -4.5475 -4.5475 -4.5136 -4.5136 -4.4152 -4.4152 0.7882 0.7882 11.8360 11.8360 16.7045 16.7045 18.5765 18.5765 20.4974 20.4974 23.0746 23.0746 k = 0.2589 0.1495 0.1057 ( 1095 PWs) bands (ev): -7.0632 -7.0632 -7.0285 -7.0285 -4.5480 -4.5480 -4.5124 -4.5124 -4.4110 -4.4110 0.8747 0.8747 11.5898 11.5898 16.6473 16.6473 18.5268 18.5268 20.4833 20.4833 22.9624 22.9624 k = 0.2679 0.1546 0.1094 ( 1095 PWs) bands (ev): -7.0628 -7.0628 -7.0264 -7.0264 -4.5490 -4.5490 -4.5108 -4.5108 -4.4067 -4.4067 0.9639 0.9639 11.3452 11.3452 16.5920 16.5920 18.4782 18.4782 20.4712 20.4712 22.8521 22.8521 k = 0.2768 0.1598 0.1130 ( 1095 PWs) bands (ev): -7.0625 -7.0625 -7.0244 -7.0244 -4.5503 -4.5503 -4.5088 -4.5088 -4.4024 -4.4024 1.0558 1.0558 11.1026 11.1026 16.5385 16.5385 18.4307 18.4307 20.4610 20.4610 22.7440 22.7440 k = 0.2857 0.1650 0.1166 ( 1095 PWs) bands (ev): -7.0622 -7.0622 -7.0224 -7.0224 -4.5518 -4.5518 -4.5067 -4.5067 -4.3981 -4.3981 1.1501 1.1501 10.8622 10.8622 16.4869 16.4869 18.3843 18.3843 20.4528 20.4528 22.6383 22.6383 k = 0.2946 0.1701 0.1203 ( 1095 PWs) bands (ev): -7.0619 -7.0619 -7.0204 -7.0204 -4.5535 -4.5535 -4.5044 -4.5044 -4.3939 -4.3939 1.2469 1.2469 10.6245 10.6245 16.4371 16.4371 18.3393 18.3393 20.4466 20.4466 22.5349 22.5349 k = 0.3036 0.1753 0.1239 ( 1095 PWs) bands (ev): -7.0616 -7.0616 -7.0185 -7.0185 -4.5553 -4.5553 -4.5020 -4.5020 -4.3898 -4.3898 1.3459 1.3459 10.3896 10.3896 16.3891 16.3891 18.2956 18.2956 20.4423 20.4423 22.4341 22.4341 k = 0.3125 0.1804 0.1276 ( 1095 PWs) bands (ev): -7.0614 -7.0614 -7.0166 -7.0166 -4.5572 -4.5572 -4.4995 -4.4995 -4.3856 -4.3856 1.4472 1.4472 10.1579 10.1579 16.3428 16.3428 18.2534 18.2534 20.4400 20.4400 22.3358 22.3358 k = 0.3214 0.1856 0.1312 ( 1089 PWs) bands (ev): -7.0611 -7.0611 -7.0148 -7.0148 -4.5591 -4.5591 -4.4970 -4.4970 -4.3816 -4.3816 1.5504 1.5504 9.9297 9.9297 16.2985 16.2985 18.2126 18.2126 20.4397 20.4397 22.2401 22.2401 k = 0.3304 0.1907 0.1349 ( 1089 PWs) bands (ev): -7.0608 -7.0608 -7.0131 -7.0131 -4.5611 -4.5611 -4.4945 -4.4945 -4.3777 -4.3777 1.6554 1.6554 9.7052 9.7052 16.2559 16.2559 18.1734 18.1734 20.4414 20.4414 22.1470 22.1470 k = 0.3393 0.1959 0.1385 ( 1089 PWs) bands (ev): -7.0606 -7.0606 -7.0114 -7.0114 -4.5630 -4.5630 -4.4920 -4.4920 -4.3738 -4.3738 1.7621 1.7621 9.4848 9.4848 16.2153 16.2153 18.1358 18.1358 20.4451 20.4451 22.0566 22.0566 k = 0.3482 0.2010 0.1422 ( 1095 PWs) bands (ev): -7.0604 -7.0604 -7.0098 -7.0098 -4.5649 -4.5649 -4.4896 -4.4896 -4.3701 -4.3701 1.8700 1.8700 9.2688 9.2688 16.1765 16.1765 18.0999 18.0999 20.4507 20.4507 21.9688 21.9688 k = 0.3571 0.2062 0.1458 ( 1101 PWs) bands (ev): -7.0602 -7.0602 -7.0083 -7.0083 -4.5668 -4.5668 -4.4872 -4.4872 -4.3665 -4.3665 1.9790 1.9790 9.0576 9.0576 16.1397 16.1397 18.0657 18.0657 20.4584 20.4584 21.8837 21.8837 k = 0.3661 0.2114 0.1494 ( 1107 PWs) bands (ev): -7.0600 -7.0600 -7.0068 -7.0068 -4.5686 -4.5686 -4.4850 -4.4850 -4.3631 -4.3631 2.0887 2.0887 8.8516 8.8516 16.1049 16.1049 18.0334 18.0334 20.4681 20.4681 21.8013 21.8013 k = 0.3750 0.2165 0.1531 ( 1107 PWs) bands (ev): -7.0599 -7.0599 -7.0055 -7.0055 -4.5704 -4.5704 -4.4828 -4.4828 -4.3598 -4.3598 2.1987 2.1987 8.6514 8.6514 16.0722 16.0722 18.0028 18.0028 20.4798 20.4798 21.7215 21.7215 k = 0.3839 0.2217 0.1567 ( 1107 PWs) bands (ev): -7.0597 -7.0597 -7.0042 -7.0042 -4.5721 -4.5721 -4.4807 -4.4807 -4.3567 -4.3567 2.3084 2.3084 8.4574 8.4574 16.0415 16.0415 17.9742 17.9742 20.4935 20.4935 21.6444 21.6444 k = 0.3929 0.2268 0.1604 ( 1113 PWs) bands (ev): -7.0596 -7.0596 -7.0030 -7.0030 -4.5737 -4.5737 -4.4788 -4.4788 -4.3537 -4.3537 2.4173 2.4173 8.2702 8.2702 16.0128 16.0128 17.9474 17.9474 20.5093 20.5093 21.5699 21.5699 k = 0.4018 0.2320 0.1640 ( 1113 PWs) bands (ev): -7.0594 -7.0594 -7.0019 -7.0019 -4.5752 -4.5752 -4.4769 -4.4769 -4.3510 -4.3510 2.5246 2.5246 8.0907 8.0907 15.9864 15.9864 17.9227 17.9227 20.5271 20.5271 21.4981 21.4981 k = 0.4107 0.2371 0.1677 ( 1113 PWs) bands (ev): -7.0593 -7.0593 -7.0008 -7.0008 -4.5765 -4.5765 -4.4752 -4.4752 -4.3485 -4.3485 2.6297 2.6297 7.9197 7.9197 15.9621 15.9621 17.9000 17.9000 20.5470 20.5470 21.4290 21.4290 k = 0.4196 0.2423 0.1713 ( 1113 PWs) bands (ev): -7.0592 -7.0592 -6.9999 -6.9999 -4.5778 -4.5778 -4.4736 -4.4736 -4.3461 -4.3461 2.7315 2.7315 7.7582 7.7582 15.9400 15.9400 17.8793 17.8793 20.5690 20.5690 21.3625 21.3625 k = 0.4286 0.2474 0.1750 ( 1113 PWs) bands (ev): -7.0591 -7.0591 -6.9991 -6.9991 -4.5790 -4.5790 -4.4722 -4.4722 -4.3440 -4.3440 2.8289 2.8289 7.6072 7.6072 15.9201 15.9201 17.8607 17.8607 20.5930 20.5930 21.2986 21.2986 k = 0.4375 0.2526 0.1786 ( 1113 PWs) bands (ev): -7.0590 -7.0590 -6.9983 -6.9983 -4.5800 -4.5800 -4.4710 -4.4710 -4.3421 -4.3421 2.9206 2.9206 7.4682 7.4682 15.9025 15.9025 17.8442 17.8442 20.6190 20.6190 21.2374 21.2374 k = 0.4464 0.2577 0.1823 ( 1113 PWs) bands (ev): -7.0590 -7.0590 -6.9977 -6.9977 -4.5809 -4.5809 -4.4698 -4.4698 -4.3405 -4.3405 3.0051 3.0051 7.3427 7.3427 15.8872 15.8872 17.8299 17.8299 20.6471 20.6471 21.1788 21.1788 k = 0.4554 0.2629 0.1859 ( 1107 PWs) bands (ev): -7.0589 -7.0589 -6.9972 -6.9972 -4.5817 -4.5817 -4.4689 -4.4689 -4.3391 -4.3391 3.0809 3.0809 7.2322 7.2322 15.8743 15.8743 17.8177 17.8177 20.6771 20.6771 21.1230 21.1230 k = 0.4643 0.2681 0.1895 ( 1113 PWs) bands (ev): -7.0589 -7.0589 -6.9967 -6.9967 -4.5823 -4.5823 -4.4681 -4.4681 -4.3379 -4.3379 3.1462 3.1462 7.1384 7.1384 15.8636 15.8636 17.8077 17.8077 20.7089 20.7089 21.0701 21.0701 k = 0.4732 0.2732 0.1932 ( 1104 PWs) bands (ev): -7.0588 -7.0588 -6.9964 -6.9964 -4.5828 -4.5828 -4.4675 -4.4675 -4.3370 -4.3370 3.1992 3.1992 7.0632 7.0632 15.8553 15.8553 17.8000 17.8000 20.7422 20.7422 21.0205 21.0205 k = 0.4821 0.2784 0.1968 ( 1104 PWs) bands (ev): -7.0588 -7.0588 -6.9961 -6.9961 -4.5832 -4.5832 -4.4671 -4.4671 -4.3364 -4.3364 3.2385 3.2385 7.0081 7.0081 15.8494 15.8494 17.7944 17.7944 20.7759 20.7759 20.9751 20.9751 k = 0.4911 0.2835 0.2005 ( 1104 PWs) bands (ev): -7.0588 -7.0588 -6.9960 -6.9960 -4.5834 -4.5834 -4.4668 -4.4668 -4.3360 -4.3360 3.2627 3.2627 6.9745 6.9745 15.8458 15.8458 17.7910 17.7910 20.8067 20.8067 20.9372 20.9372 k = 0.5000 0.2887 0.2041 ( 1104 PWs) bands (ev): -7.0588 -7.0588 -6.9959 -6.9959 -4.5835 -4.5835 -4.4667 -4.4667 -4.3359 -4.3359 3.2708 3.2708 6.9631 6.9631 15.8446 15.8446 17.7899 17.7899 20.8221 20.8221 20.9195 20.9195 k = 0.5000 0.2887 0.2041 ( 1104 PWs) bands (ev): -7.0588 -7.0588 -6.9959 -6.9959 -4.5835 -4.5835 -4.4667 -4.4667 -4.3359 -4.3359 3.2708 3.2708 6.9631 6.9631 15.8446 15.8446 17.7899 17.7899 20.8221 20.8221 20.9195 20.9195 k = 0.5032 0.2794 0.2094 ( 1104 PWs) bands (ev): -7.0587 -7.0587 -6.9959 -6.9959 -4.5833 -4.5833 -4.4667 -4.4667 -4.3360 -4.3360 3.2720 3.2720 6.9650 6.9650 15.8353 15.8353 17.7746 17.7746 20.8046 20.8046 20.9366 20.9366 k = 0.5064 0.2702 0.2146 ( 1104 PWs) bands (ev): -7.0586 -7.0586 -6.9959 -6.9959 -4.5830 -4.5830 -4.4665 -4.4665 -4.3363 -4.3363 3.2756 3.2756 6.9706 6.9706 15.8073 15.8073 17.7301 17.7301 20.7552 20.7552 20.9862 20.9862 k = 0.5096 0.2609 0.2198 ( 1104 PWs) bands (ev): -7.0583 -7.0583 -6.9958 -6.9958 -4.5825 -4.5825 -4.4663 -4.4663 -4.3368 -4.3368 3.2815 3.2815 6.9798 6.9798 15.7607 15.7607 17.6598 17.6598 20.6808 20.6808 21.0651 21.0651 k = 0.5128 0.2517 0.2251 ( 1104 PWs) bands (ev): -7.0580 -7.0580 -6.9958 -6.9958 -4.5818 -4.5818 -4.4660 -4.4660 -4.3376 -4.3376 3.2898 3.2898 6.9927 6.9927 15.6955 15.6955 17.5689 17.5689 20.5888 20.5888 21.1687 21.1687 k = 0.5160 0.2424 0.2303 ( 1108 PWs) bands (ev): -7.0575 -7.0575 -6.9957 -6.9957 -4.5808 -4.5808 -4.4656 -4.4656 -4.3385 -4.3385 3.3005 3.3005 7.0093 7.0093 15.6119 15.6119 17.4626 17.4626 20.4856 20.4856 21.2925 21.2925 k = 0.5192 0.2332 0.2355 ( 1108 PWs) bands (ev): -7.0570 -7.0570 -6.9956 -6.9956 -4.5797 -4.5797 -4.4651 -4.4651 -4.3397 -4.3397 3.3136 3.3136 7.0296 7.0296 15.5100 15.5100 17.3460 17.3460 20.3759 20.3759 21.4323 21.4323 k = 0.5224 0.2239 0.2408 ( 1104 PWs) bands (ev): -7.0564 -7.0564 -6.9956 -6.9956 -4.5784 -4.5784 -4.4645 -4.4645 -4.3410 -4.3410 3.3290 3.3290 7.0535 7.0535 15.3906 15.3906 17.2234 17.2234 20.2630 20.2630 21.5844 21.5844 k = 0.5256 0.2147 0.2460 ( 1106 PWs) bands (ev): -7.0557 -7.0557 -6.9955 -6.9955 -4.5769 -4.5769 -4.4639 -4.4639 -4.3425 -4.3425 3.3468 3.3468 7.0810 7.0810 15.2545 15.2545 17.0980 17.0980 20.1491 20.1491 21.7459 21.7459 k = 0.5288 0.2054 0.2512 ( 1106 PWs) bands (ev): -7.0549 -7.0549 -6.9953 -6.9953 -4.5753 -4.5753 -4.4631 -4.4631 -4.3442 -4.3442 3.3669 3.3669 7.1121 7.1121 15.1027 15.1027 16.9722 16.9722 20.0355 20.0355 21.9147 21.9147 k = 0.5321 0.1962 0.2565 ( 1106 PWs) bands (ev): -7.0540 -7.0540 -6.9952 -6.9952 -4.5736 -4.5736 -4.4622 -4.4622 -4.3459 -4.3459 3.3893 3.3893 7.1467 7.1467 14.9369 14.9369 16.8476 16.8476 19.9234 19.9234 22.0891 22.0891 k = 0.5353 0.1869 0.2617 ( 1106 PWs) bands (ev): -7.0531 -7.0531 -6.9951 -6.9951 -4.5717 -4.5717 -4.4613 -4.4613 -4.3478 -4.3478 3.4141 3.4141 7.1848 7.1848 14.7585 14.7585 16.7252 16.7252 19.8132 19.8132 22.2681 22.2681 k = 0.5385 0.1776 0.2669 ( 1104 PWs) bands (ev): -7.0522 -7.0522 -6.9950 -6.9950 -4.5698 -4.5698 -4.4602 -4.4602 -4.3498 -4.3498 3.4411 3.4411 7.2264 7.2264 14.5694 14.5694 16.6052 16.6052 19.7054 19.7054 22.4507 22.4507 k = 0.5417 0.1684 0.2722 ( 1104 PWs) bands (ev): -7.0511 -7.0511 -6.9948 -6.9948 -4.5677 -4.5677 -4.4591 -4.4591 -4.3518 -4.3518 3.4704 3.4704 7.2714 7.2714 14.3713 14.3713 16.4880 16.4880 19.6002 19.6002 22.6365 22.6365 k = 0.5449 0.1591 0.2774 ( 1108 PWs) bands (ev): -7.0501 -7.0501 -6.9947 -6.9947 -4.5656 -4.5656 -4.4579 -4.4579 -4.3539 -4.3539 3.5020 3.5020 7.3197 7.3197 14.1657 14.1657 16.3734 16.3734 19.4979 19.4979 22.8249 22.8249 k = 0.5481 0.1499 0.2826 ( 1108 PWs) bands (ev): -7.0490 -7.0490 -6.9946 -6.9946 -4.5635 -4.5635 -4.4567 -4.4567 -4.3559 -4.3559 3.5357 3.5357 7.3713 7.3713 13.9544 13.9544 16.2614 16.2614 19.3986 19.3986 23.0158 23.0158 k = 0.5513 0.1406 0.2879 ( 1108 PWs) bands (ev): -7.0479 -7.0479 -6.9944 -6.9944 -4.5613 -4.5613 -4.4555 -4.4555 -4.3579 -4.3579 3.5716 3.5716 7.4261 7.4261 13.7387 13.7387 16.1519 16.1519 19.3022 19.3022 23.2089 23.2089 k = 0.5545 0.1314 0.2931 ( 1108 PWs) bands (ev): -7.0467 -7.0467 -6.9943 -6.9943 -4.5592 -4.5592 -4.4543 -4.4543 -4.3598 -4.3598 3.6097 3.6097 7.4840 7.4840 13.5198 13.5198 16.0446 16.0446 19.2089 19.2089 23.4040 23.4040 k = 0.5577 0.1221 0.2983 ( 1108 PWs) bands (ev): -7.0456 -7.0456 -6.9942 -6.9942 -4.5570 -4.5570 -4.4531 -4.4531 -4.3615 -4.3615 3.6497 3.6497 7.5450 7.5450 13.2988 13.2988 15.9396 15.9396 19.1186 19.1186 23.6009 23.6009 k = 0.5609 0.1129 0.3036 ( 1110 PWs) bands (ev): -7.0445 -7.0445 -6.9940 -6.9940 -4.5549 -4.5549 -4.4520 -4.4520 -4.3630 -4.3630 3.6918 3.6918 7.6089 7.6089 13.0769 13.0769 15.8367 15.8367 19.0313 19.0313 23.7995 23.7995 k = 0.5641 0.1036 0.3088 ( 1108 PWs) bands (ev): -7.0434 -7.0434 -6.9939 -6.9939 -4.5529 -4.5529 -4.4510 -4.4510 -4.3642 -4.3642 3.7358 3.7358 7.6755 7.6755 12.8548 12.8548 15.7361 15.7361 18.9470 18.9470 23.9994 23.9994 k = 0.5673 0.0944 0.3140 ( 1108 PWs) bands (ev): -7.0423 -7.0423 -6.9938 -6.9938 -4.5509 -4.5509 -4.4503 -4.4503 -4.3651 -4.3651 3.7815 3.7815 7.7449 7.7449 12.6336 12.6336 15.6376 15.6376 18.8658 18.8658 24.2001 24.2001 k = 0.5705 0.0851 0.3193 ( 1113 PWs) bands (ev): -7.0412 -7.0412 -6.9936 -6.9936 -4.5490 -4.5490 -4.4497 -4.4497 -4.3657 -4.3657 3.8290 3.8290 7.8167 7.8167 12.4138 12.4138 15.5413 15.5413 18.7875 18.7875 24.4006 24.4006 k = 0.5737 0.0759 0.3245 ( 1115 PWs) bands (ev): -7.0402 -7.0402 -6.9935 -6.9935 -4.5471 -4.5471 -4.4495 -4.4495 -4.3658 -4.3658 3.8780 3.8780 7.8907 7.8907 12.1964 12.1964 15.4472 15.4472 18.7121 18.7121 24.5992 24.5992 k = 0.5769 0.0666 0.3297 ( 1117 PWs) bands (ev): -7.0392 -7.0392 -6.9934 -6.9934 -4.5454 -4.5454 -4.4495 -4.4495 -4.3654 -4.3654 3.9284 3.9284 7.9668 7.9668 11.9822 11.9822 15.3555 15.3555 18.6397 18.6397 24.7913 24.7913 k = 0.5801 0.0574 0.3350 ( 1115 PWs) bands (ev): -7.0382 -7.0382 -6.9933 -6.9933 -4.5438 -4.5438 -4.4499 -4.4499 -4.3645 -4.3645 3.9800 3.9800 8.0446 8.0446 11.7718 11.7718 15.2662 15.2662 18.5702 18.5702 24.9646 24.9646 k = 0.5833 0.0481 0.3402 ( 1115 PWs) bands (ev): -7.0374 -7.0374 -6.9932 -6.9932 -4.5423 -4.5423 -4.4506 -4.4506 -4.3632 -4.3632 4.0325 4.0325 8.1237 8.1237 11.5663 11.5663 15.1794 15.1794 18.5035 18.5035 25.0775 25.0775 k = 0.5865 0.0389 0.3454 ( 1114 PWs) bands (ev): -7.0366 -7.0366 -6.9931 -6.9931 -4.5409 -4.5409 -4.4516 -4.4516 -4.3614 -4.3614 4.0859 4.0859 8.2035 8.2035 11.3667 11.3667 15.0952 15.0952 18.4396 18.4396 25.0538 25.0538 k = 0.5897 0.0296 0.3507 ( 1114 PWs) bands (ev): -7.0358 -7.0358 -6.9930 -6.9930 -4.5396 -4.5396 -4.4529 -4.4529 -4.3592 -4.3592 4.1396 4.1396 8.2835 8.2835 11.1739 11.1739 15.0136 15.0136 18.3786 18.3786 24.9171 24.9171 k = 0.5929 0.0204 0.3559 ( 1115 PWs) bands (ev): -7.0351 -7.0351 -6.9929 -6.9929 -4.5385 -4.5385 -4.4543 -4.4543 -4.3566 -4.3566 4.1935 4.1935 8.3628 8.3628 10.9896 10.9896 14.9348 14.9348 18.3203 18.3203 24.7395 24.7395 k = 0.5962 0.0111 0.3611 ( 1115 PWs) bands (ev): -7.0346 -7.0346 -6.9929 -6.9929 -4.5375 -4.5375 -4.4560 -4.4560 -4.3537 -4.3537 4.2471 4.2471 8.4401 8.4401 10.8153 10.8153 14.8589 14.8589 18.2647 18.2647 24.5488 24.5488 k = 0.5994 0.0019 0.3664 ( 1111 PWs) bands (ev): -7.0340 -7.0340 -6.9928 -6.9928 -4.5366 -4.5366 -4.4578 -4.4578 -4.3506 -4.3506 4.2999 4.2999 8.5140 8.5140 10.6532 10.6532 14.7860 14.7860 18.2119 18.2119 24.3535 24.3535 k = 0.6026-0.0074 0.3716 ( 1117 PWs) bands (ev): -7.0336 -7.0336 -6.9927 -6.9927 -4.5359 -4.5359 -4.4597 -4.4597 -4.3473 -4.3473 4.3514 4.3514 8.5822 8.5822 10.5061 10.5061 14.7161 14.7161 18.1618 18.1618 24.1568 24.1568 k = 0.6058-0.0167 0.3768 ( 1121 PWs) bands (ev): -7.0333 -7.0333 -6.9927 -6.9927 -4.5354 -4.5354 -4.4616 -4.4616 -4.3438 -4.3438 4.4010 4.4010 8.6422 8.6422 10.3773 10.3773 14.6493 14.6493 18.1144 18.1144 23.9604 23.9604 k = 0.6090-0.0259 0.3821 ( 1123 PWs) bands (ev): -7.0330 -7.0330 -6.9926 -6.9926 -4.5350 -4.5350 -4.4635 -4.4635 -4.3402 -4.3402 4.4479 4.4479 8.6905 8.6905 10.2710 10.2710 14.5858 14.5858 18.0697 18.0697 23.7650 23.7650 k = 0.6122-0.0352 0.3873 ( 1123 PWs) bands (ev): -7.0329 -7.0329 -6.9926 -6.9926 -4.5348 -4.5348 -4.4653 -4.4653 -4.3366 -4.3366 4.4915 4.4915 8.7236 8.7236 10.1915 10.1915 14.5257 14.5257 18.0276 18.0276 23.5711 23.5711 k = 0.6154-0.0444 0.3925 ( 1123 PWs) bands (ev): -7.0328 -7.0328 -6.9926 -6.9926 -4.5348 -4.5348 -4.4671 -4.4671 -4.3330 -4.3330 4.5308 4.5308 8.7390 8.7390 10.1424 10.1424 14.4689 14.4689 17.9881 17.9881 23.3790 23.3790 k = 0.6186-0.0537 0.3978 ( 1125 PWs) bands (ev): -7.0328 -7.0328 -6.9926 -6.9926 -4.5350 -4.5350 -4.4688 -4.4688 -4.3295 -4.3295 4.5649 4.5649 8.7359 8.7359 10.1252 10.1252 14.4157 14.4157 17.9512 17.9512 23.1889 23.1889 k = 0.6218-0.0629 0.4030 ( 1121 PWs) bands (ev): -7.0329 -7.0329 -6.9926 -6.9926 -4.5353 -4.5353 -4.4703 -4.4703 -4.3260 -4.3260 4.5927 4.5927 8.7167 8.7167 10.1387 10.1387 14.3660 14.3660 17.9170 17.9170 23.0011 23.0011 k = 0.6250-0.0722 0.4082 ( 1121 PWs) bands (ev): -7.0330 -7.0330 -6.9926 -6.9926 -4.5357 -4.5357 -4.4718 -4.4718 -4.3226 -4.3226 4.6132 4.6132 8.6862 8.6862 10.1791 10.1791 14.3201 14.3201 17.8853 17.8853 22.8156 22.8156 k = 0.6250-0.0722 0.4082 ( 1121 PWs) bands (ev): -7.0330 -7.0330 -6.9926 -6.9926 -4.5357 -4.5357 -4.4718 -4.4718 -4.3226 -4.3226 4.6132 4.6132 8.6862 8.6862 10.1791 10.1791 14.3201 14.3201 17.8853 17.8853 22.8156 22.8156 k = 0.6196-0.0690 0.4171 ( 1121 PWs) bands (ev): -7.0330 -7.0330 -6.9926 -6.9926 -4.5358 -4.5358 -4.4716 -4.4716 -4.3227 -4.3227 4.6138 4.6138 8.6876 8.6876 10.1802 10.1802 14.3020 14.3020 17.9068 17.9068 22.8168 22.8168 k = 0.6141-0.0659 0.4260 ( 1124 PWs) bands (ev): -7.0328 -7.0328 -6.9927 -6.9927 -4.5361 -4.5361 -4.4711 -4.4711 -4.3230 -4.3230 4.6158 4.6158 8.6920 8.6920 10.1836 10.1836 14.2492 14.2492 17.9698 17.9698 22.8202 22.8202 k = 0.6087-0.0628 0.4349 ( 1120 PWs) bands (ev): -7.0326 -7.0326 -6.9928 -6.9928 -4.5365 -4.5365 -4.4701 -4.4701 -4.3236 -4.3236 4.6191 4.6191 8.6993 8.6993 10.1893 10.1893 14.1652 14.1652 18.0708 18.0708 22.8258 22.8258 k = 0.6033-0.0596 0.4437 ( 1118 PWs) bands (ev): -7.0322 -7.0322 -6.9930 -6.9930 -4.5370 -4.5370 -4.4689 -4.4689 -4.3244 -4.3244 4.6237 4.6237 8.7095 8.7095 10.1972 10.1972 14.0550 14.0550 18.2049 18.2049 22.8337 22.8337 k = 0.5978-0.0565 0.4526 ( 1118 PWs) bands (ev): -7.0318 -7.0318 -6.9932 -6.9932 -4.5377 -4.5377 -4.4673 -4.4673 -4.3253 -4.3253 4.6295 4.6295 8.7225 8.7225 10.2071 10.2071 13.9239 13.9239 18.3668 18.3668 22.8438 22.8438 k = 0.5924-0.0533 0.4615 ( 1114 PWs) bands (ev): -7.0312 -7.0312 -6.9934 -6.9934 -4.5384 -4.5384 -4.4655 -4.4655 -4.3265 -4.3265 4.6365 4.6365 8.7382 8.7382 10.2191 10.2191 13.7771 13.7771 18.5517 18.5517 22.8561 22.8561 k = 0.5870-0.0502 0.4704 ( 1114 PWs) bands (ev): -7.0306 -7.0306 -6.9937 -6.9937 -4.5392 -4.5392 -4.4635 -4.4635 -4.3279 -4.3279 4.6446 4.6446 8.7566 8.7566 10.2329 10.2329 13.6189 13.6189 18.7550 18.7550 22.8705 22.8705 k = 0.5815-0.0471 0.4792 ( 1108 PWs) bands (ev): -7.0299 -7.0299 -6.9940 -6.9940 -4.5400 -4.5400 -4.4613 -4.4613 -4.3294 -4.3294 4.6538 4.6538 8.7777 8.7777 10.2483 10.2483 13.4533 13.4533 18.9733 18.9733 22.8870 22.8870 k = 0.5761-0.0439 0.4881 ( 1112 PWs) bands (ev): -7.0291 -7.0291 -6.9944 -6.9944 -4.5409 -4.5409 -4.4589 -4.4589 -4.3311 -4.3311 4.6640 4.6640 8.8011 8.8011 10.2652 10.2652 13.2833 13.2833 19.2036 19.2036 22.9057 22.9057 k = 0.5707-0.0408 0.4970 ( 1110 PWs) bands (ev): -7.0283 -7.0283 -6.9948 -6.9948 -4.5417 -4.5417 -4.4564 -4.4564 -4.3330 -4.3330 4.6750 4.6750 8.8269 8.8269 10.2832 10.2832 13.1116 13.1116 19.4433 19.4433 22.9263 22.9263 k = 0.5652-0.0377 0.5059 ( 1110 PWs) bands (ev): -7.0275 -7.0275 -6.9952 -6.9952 -4.5425 -4.5425 -4.4538 -4.4538 -4.3349 -4.3349 4.6868 4.6868 8.8548 8.8548 10.3019 10.3019 12.9408 12.9408 19.6903 19.6903 22.9490 22.9490 k = 0.5598-0.0345 0.5147 ( 1110 PWs) bands (ev): -7.0266 -7.0266 -6.9956 -6.9956 -4.5432 -4.5432 -4.4511 -4.4511 -4.3370 -4.3370 4.6991 4.6991 8.8845 8.8845 10.3208 10.3208 12.7729 12.7729 19.9428 19.9428 22.9737 22.9737 k = 0.5543-0.0314 0.5236 ( 1108 PWs) bands (ev): -7.0257 -7.0257 -6.9961 -6.9961 -4.5439 -4.5439 -4.4485 -4.4485 -4.3391 -4.3391 4.7119 4.7119 8.9158 8.9158 10.3395 10.3395 12.6101 12.6101 20.1988 20.1988 23.0005 23.0005 k = 0.5489-0.0282 0.5325 ( 1110 PWs) bands (ev): -7.0248 -7.0248 -6.9965 -6.9965 -4.5445 -4.5445 -4.4459 -4.4459 -4.3412 -4.3412 4.7250 4.7250 8.9483 8.9483 10.3572 10.3572 12.4544 12.4544 20.4563 20.4563 23.0296 23.0296 k = 0.5435-0.0251 0.5414 ( 1115 PWs) bands (ev): -7.0239 -7.0239 -6.9970 -6.9970 -4.5450 -4.5450 -4.4433 -4.4433 -4.3433 -4.3433 4.7381 4.7381 8.9816 8.9816 10.3730 10.3730 12.3080 12.3080 20.7130 20.7130 23.0613 23.0613 k = 0.5380-0.0220 0.5502 ( 1115 PWs) bands (ev): -7.0231 -7.0231 -6.9975 -6.9975 -4.5455 -4.5455 -4.4409 -4.4409 -4.3453 -4.3453 4.7509 4.7509 9.0149 9.0149 10.3862 10.3862 12.1731 12.1731 20.9658 20.9658 23.0967 23.0967 k = 0.5326-0.0188 0.5591 ( 1113 PWs) bands (ev): -7.0223 -7.0223 -6.9979 -6.9979 -4.5459 -4.5459 -4.4386 -4.4386 -4.3473 -4.3473 4.7633 4.7633 9.0477 9.0477 10.3958 10.3958 12.0522 12.0522 21.2106 21.2106 23.1372 23.1372 k = 0.5272-0.0157 0.5680 ( 1113 PWs) bands (ev): -7.0215 -7.0215 -6.9983 -6.9983 -4.5462 -4.5462 -4.4366 -4.4366 -4.3491 -4.3491 4.7749 4.7749 9.0789 9.0789 10.4010 10.4010 11.9475 11.9475 21.4414 21.4414 23.1859 23.1859 k = 0.5217-0.0126 0.5769 ( 1112 PWs) bands (ev): -7.0209 -7.0209 -6.9986 -6.9986 -4.5465 -4.5465 -4.4348 -4.4348 -4.3506 -4.3506 4.7853 4.7853 9.1075 9.1075 10.4017 10.4017 11.8610 11.8610 21.6498 21.6498 23.2478 23.2478 k = 0.5163-0.0094 0.5857 ( 1114 PWs) bands (ev): -7.0204 -7.0204 -6.9989 -6.9989 -4.5467 -4.5467 -4.4334 -4.4334 -4.3519 -4.3519 4.7942 4.7942 9.1321 9.1321 10.3983 10.3983 11.7941 11.7941 21.8249 21.8249 23.3296 23.3296 k = 0.5109-0.0063 0.5946 ( 1122 PWs) bands (ev): -7.0200 -7.0200 -6.9991 -6.9991 -4.5468 -4.5468 -4.4323 -4.4323 -4.3529 -4.3529 4.8011 4.8011 9.1514 9.1514 10.3923 10.3923 11.7475 11.7475 21.9552 21.9552 23.4384 23.4384 k = 0.5054-0.0031 0.6035 ( 1124 PWs) bands (ev): -7.0198 -7.0198 -6.9992 -6.9992 -4.5469 -4.5469 -4.4316 -4.4316 -4.3535 -4.3535 4.8057 4.8057 9.1637 9.1637 10.3863 10.3863 11.7206 11.7206 22.0327 22.0327 23.5759 23.5759 k = 0.5000 0.0000 0.6124 ( 1124 PWs) bands (ev): -7.0197 -7.0197 -6.9993 -6.9993 -4.5469 -4.5469 -4.4314 -4.4314 -4.3537 -4.3537 4.8073 4.8073 9.1681 9.1681 10.3836 10.3836 11.7121 11.7121 22.0572 22.0572 23.7141 23.7141 k = 0.5000 0.0000 0.6124 ( 1124 PWs) bands (ev): -7.0197 -7.0197 -6.9993 -6.9993 -4.5469 -4.5469 -4.4314 -4.4314 -4.3537 -4.3537 4.8073 4.8073 9.1681 9.1681 10.3836 10.3836 11.7121 11.7121 22.0572 22.0572 23.7141 23.7141 k = 0.5000 0.0064 0.6033 ( 1124 PWs) bands (ev): -7.0198 -7.0198 -6.9993 -6.9993 -4.5468 -4.5468 -4.4314 -4.4314 -4.3538 -4.3538 4.8040 4.8040 9.1672 9.1672 10.3805 10.3805 11.7255 11.7255 22.0442 22.0442 23.6916 23.6916 k = 0.5000 0.0128 0.5942 ( 1122 PWs) bands (ev): -7.0200 -7.0200 -6.9991 -6.9991 -4.5468 -4.5468 -4.4314 -4.4314 -4.3542 -4.3542 4.7942 4.7942 9.1640 9.1640 10.3724 10.3724 11.7647 11.7647 22.0066 22.0066 23.6504 23.6504 k = 0.5000 0.0192 0.5852 ( 1114 PWs) bands (ev): -7.0203 -7.0203 -6.9990 -6.9990 -4.5466 -4.5466 -4.4313 -4.4313 -4.3548 -4.3548 4.7780 4.7780 9.1572 9.1572 10.3633 10.3633 11.8270 11.8270 21.9480 21.9480 23.5990 23.5990 k = 0.5000 0.0257 0.5761 ( 1114 PWs) bands (ev): -7.0207 -7.0207 -6.9987 -6.9987 -4.5465 -4.5465 -4.4312 -4.4312 -4.3557 -4.3557 4.7558 4.7558 9.1448 9.1448 10.3582 10.3582 11.9090 11.9090 21.8727 21.8727 23.5400 23.5400 k = 0.5000 0.0321 0.5670 ( 1108 PWs) bands (ev): -7.0213 -7.0213 -6.9984 -6.9984 -4.5463 -4.5463 -4.4311 -4.4311 -4.3567 -4.3567 4.7280 4.7280 9.1245 9.1245 10.3624 10.3624 12.0072 12.0072 21.7853 21.7853 23.4760 23.4760 k = 0.5000 0.0385 0.5579 ( 1110 PWs) bands (ev): -7.0219 -7.0219 -6.9981 -6.9981 -4.5460 -4.5460 -4.4310 -4.4310 -4.3580 -4.3580 4.6950 4.6950 9.0945 9.0945 10.3802 10.3802 12.1186 12.1186 21.6895 21.6895 23.4093 23.4093 k = 0.5000 0.0449 0.5489 ( 1112 PWs) bands (ev): -7.0226 -7.0226 -6.9978 -6.9978 -4.5458 -4.5458 -4.4310 -4.4310 -4.3594 -4.3594 4.6574 4.6574 9.0539 9.0539 10.4143 10.4143 12.2407 12.2407 21.5881 21.5881 23.3413 23.3413 k = 0.5000 0.0513 0.5398 ( 1112 PWs) bands (ev): -7.0235 -7.0235 -6.9974 -6.9974 -4.5455 -4.5455 -4.4309 -4.4309 -4.3610 -4.3610 4.6157 4.6157 9.0030 9.0030 10.4660 10.4660 12.3716 12.3716 21.4833 21.4833 23.2731 23.2731 k = 0.5000 0.0577 0.5307 ( 1110 PWs) bands (ev): -7.0243 -7.0243 -6.9970 -6.9970 -4.5453 -4.5453 -4.4308 -4.4308 -4.3627 -4.3627 4.5705 4.5705 8.9426 8.9426 10.5350 10.5350 12.5098 12.5098 21.3770 21.3770 23.2052 23.2052 k = 0.5000 0.0642 0.5217 ( 1114 PWs) bands (ev): -7.0253 -7.0253 -6.9967 -6.9967 -4.5451 -4.5451 -4.4308 -4.4308 -4.3644 -4.3644 4.5224 4.5224 8.8744 8.8744 10.6202 10.6202 12.6540 12.6540 21.2703 21.2703 23.1382 23.1382 k = 0.5000 0.0706 0.5126 ( 1112 PWs) bands (ev): -7.0262 -7.0262 -6.9963 -6.9963 -4.5449 -4.5449 -4.4309 -4.4309 -4.3661 -4.3661 4.4718 4.4718 8.8001 8.8001 10.7203 10.7203 12.8035 12.8035 21.1642 21.1642 23.0724 23.0724 k = 0.5000 0.0770 0.5035 ( 1112 PWs) bands (ev): -7.0273 -7.0273 -6.9960 -6.9960 -4.5448 -4.5448 -4.4310 -4.4310 -4.3677 -4.3677 4.4194 4.4194 8.7212 8.7212 10.8337 10.8337 12.9574 12.9574 21.0596 21.0596 23.0079 23.0079 k = 0.5000 0.0834 0.4944 ( 1106 PWs) bands (ev): -7.0283 -7.0283 -6.9957 -6.9957 -4.5447 -4.5447 -4.4313 -4.4313 -4.3693 -4.3693 4.3656 4.3656 8.6392 8.6392 10.9589 10.9589 13.1151 13.1151 20.9570 20.9570 22.9450 22.9450 k = 0.5000 0.0898 0.4854 ( 1106 PWs) bands (ev): -7.0294 -7.0294 -6.9954 -6.9954 -4.5447 -4.5447 -4.4317 -4.4317 -4.3707 -4.3707 4.3109 4.3109 8.5552 8.5552 11.0946 11.0946 13.2762 13.2762 20.8570 20.8570 22.8836 22.8836 k = 0.5000 0.0962 0.4763 ( 1110 PWs) bands (ev): -7.0306 -7.0306 -6.9951 -6.9951 -4.5449 -4.5449 -4.4323 -4.4323 -4.3719 -4.3719 4.2556 4.2556 8.4701 8.4701 11.2398 11.2398 13.4401 13.4401 20.7601 20.7601 22.8239 22.8239 k = 0.5000 0.1026 0.4672 ( 1106 PWs) bands (ev): -7.0317 -7.0317 -6.9949 -6.9949 -4.5451 -4.5451 -4.4331 -4.4331 -4.3728 -4.3728 4.2001 4.2001 8.3848 8.3848 11.3933 11.3933 13.6066 13.6066 20.6667 20.6667 22.7658 22.7658 k = 0.5000 0.1091 0.4581 ( 1106 PWs) bands (ev): -7.0329 -7.0329 -6.9947 -6.9947 -4.5455 -4.5455 -4.4341 -4.4341 -4.3734 -4.3734 4.1447 4.1447 8.2998 8.2998 11.5544 11.5544 13.7753 13.7753 20.5770 20.5770 22.7093 22.7093 k = 0.5000 0.1155 0.4491 ( 1110 PWs) bands (ev): -7.0341 -7.0341 -6.9945 -6.9945 -4.5461 -4.5461 -4.4353 -4.4353 -4.3736 -4.3736 4.0899 4.0899 8.2157 8.2157 11.7223 11.7223 13.9457 13.9457 20.4916 20.4916 22.6545 22.6545 k = 0.5000 0.1219 0.4400 ( 1106 PWs) bands (ev): -7.0353 -7.0353 -6.9944 -6.9944 -4.5467 -4.5467 -4.4367 -4.4367 -4.3735 -4.3735 4.0357 4.0357 8.1328 8.1328 11.8962 11.8962 14.1177 14.1177 20.4108 20.4108 22.6012 22.6012 k = 0.5000 0.1283 0.4309 ( 1112 PWs) bands (ev): -7.0366 -7.0366 -6.9943 -6.9943 -4.5476 -4.5476 -4.4382 -4.4382 -4.3731 -4.3731 3.9824 3.9824 8.0515 8.0515 12.0755 12.0755 14.2909 14.2909 20.3349 20.3349 22.5494 22.5494 k = 0.5000 0.1347 0.4219 ( 1112 PWs) bands (ev): -7.0378 -7.0378 -6.9942 -6.9942 -4.5486 -4.5486 -4.4400 -4.4400 -4.3724 -4.3724 3.9304 3.9304 7.9721 7.9721 12.2596 12.2596 14.4650 14.4650 20.2642 20.2642 22.4991 22.4991 k = 0.5000 0.1411 0.4128 ( 1112 PWs) bands (ev): -7.0391 -7.0391 -6.9942 -6.9942 -4.5498 -4.5498 -4.4418 -4.4418 -4.3713 -4.3713 3.8796 3.8796 7.8949 7.8949 12.4479 12.4479 14.6396 14.6396 20.1993 20.1993 22.4500 22.4500 k = 0.5000 0.1475 0.4037 ( 1108 PWs) bands (ev): -7.0403 -7.0403 -6.9941 -6.9941 -4.5511 -4.5511 -4.4436 -4.4436 -4.3700 -4.3700 3.8303 3.8303 7.8199 7.8199 12.6399 12.6399 14.8145 14.8145 20.1404 20.1404 22.4021 22.4021 k = 0.5000 0.1540 0.3946 ( 1110 PWs) bands (ev): -7.0416 -7.0416 -6.9942 -6.9942 -4.5526 -4.5526 -4.4456 -4.4456 -4.3685 -4.3685 3.7826 3.7826 7.7474 7.7474 12.8348 12.8348 14.9892 14.9892 20.0881 20.0881 22.3552 22.3552 k = 0.5000 0.1604 0.3856 ( 1110 PWs) bands (ev): -7.0428 -7.0428 -6.9942 -6.9942 -4.5542 -4.5542 -4.4475 -4.4475 -4.3667 -4.3667 3.7367 3.7367 7.6776 7.6776 13.0321 13.0321 15.1634 15.1634 20.0428 20.0428 22.3091 22.3091 k = 0.5000 0.1668 0.3765 ( 1108 PWs) bands (ev): -7.0441 -7.0441 -6.9942 -6.9942 -4.5559 -4.5559 -4.4493 -4.4493 -4.3648 -4.3648 3.6926 3.6926 7.6105 7.6105 13.2312 13.2312 15.3366 15.3366 20.0050 20.0050 22.2636 22.2636 k = 0.5000 0.1732 0.3674 ( 1110 PWs) bands (ev): -7.0453 -7.0453 -6.9943 -6.9943 -4.5578 -4.5578 -4.4511 -4.4511 -4.3628 -4.3628 3.6504 3.6504 7.5463 7.5463 13.4313 13.4313 15.5086 15.5086 19.9753 19.9753 22.2182 22.2182 k = 0.5000 0.1796 0.3584 ( 1110 PWs) bands (ev): -7.0465 -7.0465 -6.9944 -6.9944 -4.5597 -4.5597 -4.4529 -4.4529 -4.3607 -4.3607 3.6102 3.6102 7.4851 7.4851 13.6317 13.6317 15.6788 15.6788 19.9541 19.9541 22.1726 22.1726 k = 0.5000 0.1860 0.3493 ( 1110 PWs) bands (ev): -7.0477 -7.0477 -6.9945 -6.9945 -4.5617 -4.5617 -4.4545 -4.4545 -4.3585 -4.3585 3.5721 3.5721 7.4270 7.4270 13.8315 13.8315 15.8469 15.8469 19.9423 19.9423 22.1262 22.1262 k = 0.5000 0.1925 0.3402 ( 1112 PWs) bands (ev): -7.0489 -7.0489 -6.9946 -6.9946 -4.5638 -4.5638 -4.4561 -4.4561 -4.3564 -4.3564 3.5361 3.5361 7.3720 7.3720 14.0296 14.0296 16.0125 16.0125 19.9402 19.9402 22.0783 22.0783 k = 0.5000 0.1989 0.3311 ( 1112 PWs) bands (ev): -7.0500 -7.0500 -6.9947 -6.9947 -4.5658 -4.5658 -4.4575 -4.4575 -4.3542 -4.3542 3.5023 3.5023 7.3203 7.3203 14.2250 14.2250 16.1751 16.1751 19.9485 19.9485 22.0281 22.0281 k = 0.5000 0.2053 0.3221 ( 1110 PWs) bands (ev): -7.0511 -7.0511 -6.9949 -6.9949 -4.5678 -4.5678 -4.4588 -4.4588 -4.3520 -4.3520 3.4707 3.4707 7.2719 7.2719 14.4165 14.4165 16.3346 16.3346 19.9676 19.9676 21.9744 21.9744 k = 0.5000 0.2117 0.3130 ( 1110 PWs) bands (ev): -7.0521 -7.0521 -6.9950 -6.9950 -4.5698 -4.5698 -4.4601 -4.4601 -4.3499 -4.3499 3.4414 3.4414 7.2268 7.2268 14.6025 14.6025 16.4907 16.4907 19.9981 19.9981 21.9158 21.9158 k = 0.5000 0.2181 0.3039 ( 1102 PWs) bands (ev): -7.0531 -7.0531 -6.9951 -6.9951 -4.5717 -4.5717 -4.4612 -4.4612 -4.3479 -4.3479 3.4143 3.4143 7.1852 7.1852 14.7816 14.7816 16.6431 16.6431 20.0401 20.0401 21.8506 21.8506 k = 0.5000 0.2245 0.2948 ( 1104 PWs) bands (ev): -7.0540 -7.0540 -6.9952 -6.9952 -4.5736 -4.5736 -4.4622 -4.4622 -4.3460 -4.3460 3.3895 3.3895 7.1470 7.1470 14.9520 14.9520 16.7917 16.7917 20.0935 20.0935 21.7770 21.7770 k = 0.5000 0.2309 0.2858 ( 1106 PWs) bands (ev): -7.0549 -7.0549 -6.9954 -6.9954 -4.5753 -4.5753 -4.4630 -4.4630 -4.3442 -4.3442 3.3670 3.3670 7.1123 7.1123 15.1118 15.1118 16.9364 16.9364 20.1581 20.1581 21.6935 21.6935 k = 0.5000 0.2374 0.2767 ( 1106 PWs) bands (ev): -7.0557 -7.0557 -6.9955 -6.9955 -4.5769 -4.5769 -4.4638 -4.4638 -4.3425 -4.3425 3.3469 3.3469 7.0812 7.0812 15.2594 15.2594 17.0767 17.0767 20.2330 20.2330 21.5991 21.5991 k = 0.5000 0.2438 0.2676 ( 1108 PWs) bands (ev): -7.0564 -7.0564 -6.9956 -6.9956 -4.5784 -4.5784 -4.4645 -4.4645 -4.3410 -4.3410 3.3291 3.3291 7.0536 7.0536 15.3929 15.3929 17.2118 17.2118 20.3168 20.3168 21.4945 21.4945 k = 0.5000 0.2502 0.2586 ( 1108 PWs) bands (ev): -7.0570 -7.0570 -6.9956 -6.9956 -4.5797 -4.5797 -4.4651 -4.4651 -4.3397 -4.3397 3.3136 3.3136 7.0297 7.0297 15.5109 15.5109 17.3404 17.3404 20.4075 20.4075 21.3827 21.3827 k = 0.5000 0.2566 0.2495 ( 1106 PWs) bands (ev): -7.0575 -7.0575 -6.9957 -6.9957 -4.5808 -4.5808 -4.4656 -4.4656 -4.3385 -4.3385 3.3006 3.3006 7.0094 7.0094 15.6120 15.6120 17.4602 17.4602 20.5019 20.5019 21.2687 21.2687 k = 0.5000 0.2630 0.2404 ( 1104 PWs) bands (ev): -7.0580 -7.0580 -6.9958 -6.9958 -4.5818 -4.5818 -4.4660 -4.4660 -4.3376 -4.3376 3.2899 3.2899 6.9928 6.9928 15.6954 15.6954 17.5680 17.5680 20.5957 20.5957 21.1594 21.1594 k = 0.5000 0.2694 0.2313 ( 1104 PWs) bands (ev): -7.0583 -7.0583 -6.9958 -6.9958 -4.5825 -4.5825 -4.4663 -4.4663 -4.3368 -4.3368 3.2815 3.2815 6.9798 6.9798 15.7606 15.7606 17.6595 17.6595 20.6829 20.6829 21.0625 21.0625 k = 0.5000 0.2758 0.2223 ( 1104 PWs) bands (ev): -7.0586 -7.0586 -6.9959 -6.9959 -4.5830 -4.5830 -4.4665 -4.4665 -4.3363 -4.3363 3.2756 3.2756 6.9706 6.9706 15.8073 15.8073 17.7300 17.7300 20.7555 20.7555 20.9859 20.9859 k = 0.5000 0.2823 0.2132 ( 1104 PWs) bands (ev): -7.0587 -7.0587 -6.9959 -6.9959 -4.5833 -4.5833 -4.4667 -4.4667 -4.3360 -4.3360 3.2720 3.2720 6.9650 6.9650 15.8353 15.8353 17.7746 17.7746 20.8046 20.8046 20.9366 20.9366 k = 0.5000 0.2887 0.2041 ( 1104 PWs) bands (ev): -7.0588 -7.0588 -6.9959 -6.9959 -4.5835 -4.5835 -4.4667 -4.4667 -4.3359 -4.3359 3.2708 3.2708 6.9631 6.9631 15.8446 15.8446 17.7899 17.7899 20.8221 20.8221 20.9195 20.9195 k = 0.5000 0.2887 0.2041 ( 1104 PWs) bands (ev): -7.0588 -7.0588 -6.9959 -6.9959 -4.5835 -4.5835 -4.4667 -4.4667 -4.3359 -4.3359 3.2708 3.2708 6.9631 6.9631 15.8446 15.8446 17.7899 17.7899 20.8221 20.8221 20.9195 20.9195 k = 0.4968 0.2868 0.2146 ( 1104 PWs) bands (ev): -7.0587 -7.0587 -6.9959 -6.9959 -4.5833 -4.5833 -4.4667 -4.4667 -4.3360 -4.3360 3.2720 3.2720 6.9650 6.9650 15.8353 15.8353 17.7746 17.7746 20.8046 20.8046 20.9366 20.9366 k = 0.4936 0.2850 0.2251 ( 1104 PWs) bands (ev): -7.0586 -7.0586 -6.9959 -6.9959 -4.5830 -4.5830 -4.4665 -4.4665 -4.3363 -4.3363 3.2756 3.2756 6.9706 6.9706 15.8073 15.8073 17.7301 17.7301 20.7552 20.7552 20.9862 20.9862 k = 0.4904 0.2831 0.2355 ( 1104 PWs) bands (ev): -7.0583 -7.0583 -6.9958 -6.9958 -4.5825 -4.5825 -4.4663 -4.4663 -4.3368 -4.3368 3.2815 3.2815 6.9798 6.9798 15.7607 15.7607 17.6598 17.6598 20.6808 20.6808 21.0651 21.0651 k = 0.4872 0.2813 0.2460 ( 1104 PWs) bands (ev): -7.0580 -7.0580 -6.9958 -6.9958 -4.5818 -4.5818 -4.4660 -4.4660 -4.3376 -4.3376 3.2898 3.2898 6.9927 6.9927 15.6955 15.6955 17.5689 17.5689 20.5888 20.5888 21.1687 21.1687 k = 0.4840 0.2794 0.2565 ( 1108 PWs) bands (ev): -7.0575 -7.0575 -6.9957 -6.9957 -4.5808 -4.5808 -4.4656 -4.4656 -4.3385 -4.3385 3.3005 3.3005 7.0093 7.0093 15.6119 15.6119 17.4626 17.4626 20.4856 20.4856 21.2925 21.2925 k = 0.4808 0.2776 0.2669 ( 1108 PWs) bands (ev): -7.0570 -7.0570 -6.9956 -6.9956 -4.5797 -4.5797 -4.4651 -4.4651 -4.3397 -4.3397 3.3136 3.3136 7.0296 7.0296 15.5100 15.5100 17.3460 17.3460 20.3759 20.3759 21.4323 21.4323 k = 0.4776 0.2757 0.2774 ( 1104 PWs) bands (ev): -7.0564 -7.0564 -6.9956 -6.9956 -4.5784 -4.5784 -4.4645 -4.4645 -4.3410 -4.3410 3.3290 3.3290 7.0535 7.0535 15.3906 15.3906 17.2234 17.2234 20.2630 20.2630 21.5844 21.5844 k = 0.4744 0.2739 0.2879 ( 1106 PWs) bands (ev): -7.0557 -7.0557 -6.9955 -6.9955 -4.5769 -4.5769 -4.4639 -4.4639 -4.3425 -4.3425 3.3468 3.3468 7.0810 7.0810 15.2545 15.2545 17.0980 17.0980 20.1491 20.1491 21.7459 21.7459 k = 0.4712 0.2720 0.2983 ( 1106 PWs) bands (ev): -7.0549 -7.0549 -6.9953 -6.9953 -4.5753 -4.5753 -4.4631 -4.4631 -4.3442 -4.3442 3.3669 3.3669 7.1121 7.1121 15.1027 15.1027 16.9722 16.9722 20.0355 20.0355 21.9147 21.9147 k = 0.4679 0.2702 0.3088 ( 1106 PWs) bands (ev): -7.0540 -7.0540 -6.9952 -6.9952 -4.5736 -4.5736 -4.4622 -4.4622 -4.3459 -4.3459 3.3893 3.3893 7.1467 7.1467 14.9369 14.9369 16.8476 16.8476 19.9234 19.9234 22.0891 22.0891 k = 0.4647 0.2683 0.3193 ( 1106 PWs) bands (ev): -7.0531 -7.0531 -6.9951 -6.9951 -4.5717 -4.5717 -4.4613 -4.4613 -4.3478 -4.3478 3.4141 3.4141 7.1848 7.1848 14.7585 14.7585 16.7252 16.7252 19.8132 19.8132 22.2681 22.2681 k = 0.4615 0.2665 0.3297 ( 1104 PWs) bands (ev): -7.0522 -7.0522 -6.9950 -6.9950 -4.5698 -4.5698 -4.4602 -4.4602 -4.3498 -4.3498 3.4411 3.4411 7.2264 7.2264 14.5694 14.5694 16.6052 16.6052 19.7054 19.7054 22.4507 22.4507 k = 0.4583 0.2646 0.3402 ( 1104 PWs) bands (ev): -7.0511 -7.0511 -6.9948 -6.9948 -4.5677 -4.5677 -4.4591 -4.4591 -4.3518 -4.3518 3.4704 3.4704 7.2714 7.2714 14.3713 14.3713 16.4880 16.4880 19.6002 19.6002 22.6365 22.6365 k = 0.4551 0.2628 0.3507 ( 1108 PWs) bands (ev): -7.0501 -7.0501 -6.9947 -6.9947 -4.5656 -4.5656 -4.4579 -4.4579 -4.3539 -4.3539 3.5020 3.5020 7.3197 7.3197 14.1657 14.1657 16.3734 16.3734 19.4979 19.4979 22.8249 22.8249 k = 0.4519 0.2609 0.3611 ( 1108 PWs) bands (ev): -7.0490 -7.0490 -6.9946 -6.9946 -4.5635 -4.5635 -4.4567 -4.4567 -4.3559 -4.3559 3.5357 3.5357 7.3713 7.3713 13.9544 13.9544 16.2614 16.2614 19.3986 19.3986 23.0158 23.0158 k = 0.4487 0.2591 0.3716 ( 1108 PWs) bands (ev): -7.0479 -7.0479 -6.9944 -6.9944 -4.5613 -4.5613 -4.4555 -4.4555 -4.3579 -4.3579 3.5716 3.5716 7.4261 7.4261 13.7387 13.7387 16.1519 16.1519 19.3022 19.3022 23.2089 23.2089 k = 0.4455 0.2572 0.3821 ( 1108 PWs) bands (ev): -7.0467 -7.0467 -6.9943 -6.9943 -4.5592 -4.5592 -4.4543 -4.4543 -4.3598 -4.3598 3.6097 3.6097 7.4840 7.4840 13.5198 13.5198 16.0446 16.0446 19.2089 19.2089 23.4040 23.4040 k = 0.4423 0.2554 0.3925 ( 1108 PWs) bands (ev): -7.0456 -7.0456 -6.9942 -6.9942 -4.5570 -4.5570 -4.4531 -4.4531 -4.3615 -4.3615 3.6497 3.6497 7.5450 7.5450 13.2988 13.2988 15.9396 15.9396 19.1186 19.1186 23.6009 23.6009 k = 0.4391 0.2535 0.4030 ( 1110 PWs) bands (ev): -7.0445 -7.0445 -6.9940 -6.9940 -4.5549 -4.5549 -4.4520 -4.4520 -4.3630 -4.3630 3.6918 3.6918 7.6089 7.6089 13.0769 13.0769 15.8367 15.8367 19.0313 19.0313 23.7995 23.7995 k = 0.4359 0.2517 0.4135 ( 1108 PWs) bands (ev): -7.0434 -7.0434 -6.9939 -6.9939 -4.5529 -4.5529 -4.4510 -4.4510 -4.3642 -4.3642 3.7358 3.7358 7.6755 7.6755 12.8548 12.8548 15.7361 15.7361 18.9470 18.9470 23.9994 23.9994 k = 0.4327 0.2498 0.4240 ( 1108 PWs) bands (ev): -7.0423 -7.0423 -6.9938 -6.9938 -4.5509 -4.5509 -4.4503 -4.4503 -4.3651 -4.3651 3.7815 3.7815 7.7449 7.7449 12.6336 12.6336 15.6376 15.6376 18.8658 18.8658 24.2001 24.2001 k = 0.4295 0.2480 0.4344 ( 1113 PWs) bands (ev): -7.0412 -7.0412 -6.9936 -6.9936 -4.5490 -4.5490 -4.4497 -4.4497 -4.3657 -4.3657 3.8290 3.8290 7.8167 7.8167 12.4138 12.4138 15.5413 15.5413 18.7875 18.7875 24.4006 24.4006 k = 0.4263 0.2461 0.4449 ( 1115 PWs) bands (ev): -7.0402 -7.0402 -6.9935 -6.9935 -4.5471 -4.5471 -4.4495 -4.4495 -4.3658 -4.3658 3.8780 3.8780 7.8907 7.8907 12.1964 12.1964 15.4472 15.4472 18.7121 18.7121 24.5992 24.5992 k = 0.4231 0.2443 0.4554 ( 1117 PWs) bands (ev): -7.0392 -7.0392 -6.9934 -6.9934 -4.5454 -4.5454 -4.4495 -4.4495 -4.3654 -4.3654 3.9284 3.9284 7.9668 7.9668 11.9822 11.9822 15.3555 15.3555 18.6397 18.6397 24.7913 24.7913 k = 0.4199 0.2424 0.4658 ( 1115 PWs) bands (ev): -7.0382 -7.0382 -6.9933 -6.9933 -4.5438 -4.5438 -4.4499 -4.4499 -4.3645 -4.3645 3.9800 3.9800 8.0446 8.0446 11.7718 11.7718 15.2662 15.2662 18.5702 18.5702 24.9646 24.9646 k = 0.4167 0.2406 0.4763 ( 1115 PWs) bands (ev): -7.0374 -7.0374 -6.9932 -6.9932 -4.5423 -4.5423 -4.4506 -4.4506 -4.3632 -4.3632 4.0325 4.0325 8.1237 8.1237 11.5663 11.5663 15.1794 15.1794 18.5035 18.5035 25.0775 25.0775 k = 0.4135 0.2387 0.4868 ( 1114 PWs) bands (ev): -7.0366 -7.0366 -6.9931 -6.9931 -4.5409 -4.5409 -4.4516 -4.4516 -4.3614 -4.3614 4.0859 4.0859 8.2035 8.2035 11.3667 11.3667 15.0952 15.0952 18.4396 18.4396 25.0538 25.0538 k = 0.4103 0.2369 0.4972 ( 1114 PWs) bands (ev): -7.0358 -7.0358 -6.9930 -6.9930 -4.5396 -4.5396 -4.4529 -4.4529 -4.3592 -4.3592 4.1396 4.1396 8.2835 8.2835 11.1739 11.1739 15.0136 15.0136 18.3786 18.3786 24.9171 24.9171 k = 0.4071 0.2350 0.5077 ( 1115 PWs) bands (ev): -7.0351 -7.0351 -6.9929 -6.9929 -4.5385 -4.5385 -4.4543 -4.4543 -4.3566 -4.3566 4.1935 4.1935 8.3628 8.3628 10.9896 10.9896 14.9348 14.9348 18.3203 18.3203 24.7395 24.7395 k = 0.4038 0.2332 0.5182 ( 1115 PWs) bands (ev): -7.0346 -7.0346 -6.9929 -6.9929 -4.5375 -4.5375 -4.4560 -4.4560 -4.3537 -4.3537 4.2471 4.2471 8.4401 8.4401 10.8153 10.8153 14.8589 14.8589 18.2647 18.2647 24.5488 24.5488 k = 0.4006 0.2313 0.5286 ( 1111 PWs) bands (ev): -7.0340 -7.0340 -6.9928 -6.9928 -4.5366 -4.5366 -4.4578 -4.4578 -4.3506 -4.3506 4.2999 4.2999 8.5140 8.5140 10.6532 10.6532 14.7860 14.7860 18.2119 18.2119 24.3535 24.3535 k = 0.3974 0.2295 0.5391 ( 1117 PWs) bands (ev): -7.0336 -7.0336 -6.9927 -6.9927 -4.5359 -4.5359 -4.4597 -4.4597 -4.3473 -4.3473 4.3514 4.3514 8.5822 8.5822 10.5061 10.5061 14.7161 14.7161 18.1618 18.1618 24.1568 24.1568 k = 0.3942 0.2276 0.5496 ( 1121 PWs) bands (ev): -7.0333 -7.0333 -6.9927 -6.9927 -4.5354 -4.5354 -4.4616 -4.4616 -4.3438 -4.3438 4.4010 4.4010 8.6422 8.6422 10.3773 10.3773 14.6493 14.6493 18.1144 18.1144 23.9604 23.9604 k = 0.3910 0.2258 0.5600 ( 1123 PWs) bands (ev): -7.0330 -7.0330 -6.9926 -6.9926 -4.5350 -4.5350 -4.4635 -4.4635 -4.3402 -4.3402 4.4479 4.4479 8.6905 8.6905 10.2710 10.2710 14.5858 14.5858 18.0697 18.0697 23.7650 23.7650 k = 0.3878 0.2239 0.5705 ( 1123 PWs) bands (ev): -7.0329 -7.0329 -6.9926 -6.9926 -4.5348 -4.5348 -4.4653 -4.4653 -4.3366 -4.3366 4.4915 4.4915 8.7236 8.7236 10.1915 10.1915 14.5257 14.5257 18.0276 18.0276 23.5711 23.5711 k = 0.3846 0.2221 0.5810 ( 1123 PWs) bands (ev): -7.0328 -7.0328 -6.9926 -6.9926 -4.5348 -4.5348 -4.4671 -4.4671 -4.3330 -4.3330 4.5308 4.5308 8.7390 8.7390 10.1424 10.1424 14.4689 14.4689 17.9881 17.9881 23.3790 23.3790 k = 0.3814 0.2202 0.5914 ( 1125 PWs) bands (ev): -7.0328 -7.0328 -6.9926 -6.9926 -4.5350 -4.5350 -4.4688 -4.4688 -4.3295 -4.3295 4.5649 4.5649 8.7359 8.7359 10.1252 10.1252 14.4157 14.4157 17.9512 17.9512 23.1889 23.1889 k = 0.3782 0.2184 0.6019 ( 1121 PWs) bands (ev): -7.0329 -7.0329 -6.9926 -6.9926 -4.5353 -4.5353 -4.4703 -4.4703 -4.3260 -4.3260 4.5927 4.5927 8.7167 8.7167 10.1387 10.1387 14.3660 14.3660 17.9170 17.9170 23.0011 23.0011 k = 0.3750 0.2165 0.6124 ( 1121 PWs) bands (ev): -7.0330 -7.0330 -6.9926 -6.9926 -4.5357 -4.5357 -4.4718 -4.4718 -4.3226 -4.3226 4.6132 4.6132 8.6862 8.6862 10.1791 10.1791 14.3201 14.3201 17.8853 17.8853 22.8156 22.8156 k = 0.6250-0.0722 0.4082 ( 1121 PWs) bands (ev): -7.0330 -7.0330 -6.9926 -6.9926 -4.5357 -4.5357 -4.4718 -4.4718 -4.3226 -4.3226 4.6132 4.6132 8.6862 8.6862 10.1791 10.1791 14.3201 14.3201 17.8853 17.8853 22.8156 22.8156 k = 0.6196-0.0816 0.4082 ( 1121 PWs) bands (ev): -7.0334 -7.0334 -6.9926 -6.9926 -4.5367 -4.5367 -4.4741 -4.4741 -4.3170 -4.3170 4.6388 4.6388 8.6274 8.6274 10.2746 10.2746 14.2471 14.2471 17.8348 17.8348 22.5048 22.5048 k = 0.6141-0.0910 0.4082 ( 1121 PWs) bands (ev): -7.0338 -7.0338 -6.9927 -6.9927 -4.5377 -4.5377 -4.4762 -4.4762 -4.3115 -4.3115 4.6601 4.6601 8.5677 8.5677 10.3828 10.3828 14.1776 14.1776 17.7859 17.7859 22.1971 22.1971 k = 0.6087-0.1004 0.4082 ( 1121 PWs) bands (ev): -7.0343 -7.0343 -6.9928 -6.9928 -4.5389 -4.5389 -4.4782 -4.4782 -4.3060 -4.3060 4.6773 4.6773 8.5079 8.5079 10.5022 10.5022 14.1118 14.1118 17.7387 17.7387 21.8930 21.8930 k = 0.6033-0.1098 0.4082 ( 1121 PWs) bands (ev): -7.0349 -7.0349 -6.9928 -6.9928 -4.5401 -4.5401 -4.4800 -4.4800 -4.3007 -4.3007 4.6910 4.6910 8.4489 8.4489 10.6311 10.6311 14.0499 14.0499 17.6930 17.6930 21.5928 21.5928 k = 0.5978-0.1192 0.4082 ( 1122 PWs) bands (ev): -7.0356 -7.0356 -6.9929 -6.9929 -4.5414 -4.5414 -4.4817 -4.4817 -4.2956 -4.2956 4.7016 4.7016 8.3912 8.3912 10.7683 10.7683 13.9920 13.9920 17.6487 17.6487 21.2972 21.2972 k = 0.5924-0.1286 0.4082 ( 1114 PWs) bands (ev): -7.0363 -7.0363 -6.9929 -6.9929 -4.5428 -4.5428 -4.4831 -4.4831 -4.2906 -4.2906 4.7094 4.7094 8.3352 8.3352 10.9122 10.9122 13.9386 13.9386 17.6055 17.6055 21.0065 21.0065 k = 0.5870-0.1381 0.4082 ( 1114 PWs) bands (ev): -7.0370 -7.0370 -6.9929 -6.9929 -4.5442 -4.5442 -4.4844 -4.4844 -4.2857 -4.2857 4.7149 4.7149 8.2813 8.2813 11.0617 11.0617 13.8897 13.8897 17.5632 17.5632 20.7214 20.7214 k = 0.5815-0.1475 0.4082 ( 1114 PWs) bands (ev): -7.0378 -7.0378 -6.9930 -6.9930 -4.5457 -4.5457 -4.4856 -4.4856 -4.2811 -4.2811 4.7185 4.7185 8.2298 8.2298 11.2152 11.2152 13.8459 13.8459 17.5215 17.5215 20.4426 20.4426 k = 0.5761-0.1569 0.4082 ( 1110 PWs) bands (ev): -7.0386 -7.0386 -6.9930 -6.9930 -4.5471 -4.5471 -4.4866 -4.4866 -4.2766 -4.2766 4.7204 4.7204 8.1809 8.1809 11.3713 11.3713 13.8076 13.8076 17.4800 17.4800 20.1710 20.1710 k = 0.5707-0.1663 0.4082 ( 1110 PWs) bands (ev): -7.0394 -7.0394 -6.9929 -6.9929 -4.5485 -4.5485 -4.4875 -4.4875 -4.2724 -4.2724 4.7210 4.7210 8.1348 8.1348 11.5284 11.5284 13.7753 13.7753 17.4382 17.4382 19.9078 19.9078 k = 0.5652-0.1757 0.4082 ( 1118 PWs) bands (ev): -7.0403 -7.0403 -6.9929 -6.9929 -4.5499 -4.5499 -4.4883 -4.4883 -4.2685 -4.2685 4.7206 4.7206 8.0917 8.0917 11.6847 11.6847 13.7498 13.7498 17.3955 17.3955 19.6541 19.6541 k = 0.5598-0.1851 0.4082 ( 1118 PWs) bands (ev): -7.0411 -7.0411 -6.9929 -6.9929 -4.5513 -4.5513 -4.4889 -4.4889 -4.2648 -4.2648 4.7194 4.7194 8.0517 8.0517 11.8380 11.8380 13.7320 13.7320 17.3511 17.3511 19.4117 19.4117 k = 0.5543-0.1945 0.4082 ( 1118 PWs) bands (ev): -7.0419 -7.0419 -6.9929 -6.9929 -4.5525 -4.5525 -4.4895 -4.4895 -4.2613 -4.2613 4.7176 4.7176 8.0148 8.0148 11.9860 11.9860 13.7228 13.7228 17.3042 17.3042 19.1826 19.1826 k = 0.5489-0.2040 0.4082 ( 1118 PWs) bands (ev): -7.0426 -7.0426 -6.9929 -6.9929 -4.5537 -4.5537 -4.4900 -4.4900 -4.2582 -4.2582 4.7155 4.7155 7.9813 7.9813 12.1259 12.1259 13.7233 13.7233 17.2537 17.2537 18.9692 18.9692 k = 0.5435-0.2134 0.4082 ( 1118 PWs) bands (ev): -7.0433 -7.0433 -6.9928 -6.9928 -4.5548 -4.5548 -4.4904 -4.4904 -4.2553 -4.2553 4.7131 4.7131 7.9511 7.9511 12.2549 12.2549 13.7346 13.7346 17.1986 17.1986 18.7740 18.7740 k = 0.5380-0.2228 0.4082 ( 1112 PWs) bands (ev): -7.0439 -7.0439 -6.9928 -6.9928 -4.5558 -4.5558 -4.4907 -4.4907 -4.2528 -4.2528 4.7107 4.7107 7.9243 7.9243 12.3700 12.3700 13.7573 13.7573 17.1384 17.1384 18.5998 18.5998 k = 0.5326-0.2322 0.4082 ( 1112 PWs) bands (ev): -7.0445 -7.0445 -6.9928 -6.9928 -4.5567 -4.5567 -4.4910 -4.4910 -4.2506 -4.2506 4.7084 4.7084 7.9010 7.9010 12.4690 12.4690 13.7908 13.7908 17.0732 17.0732 18.4491 18.4491 k = 0.5272-0.2416 0.4082 ( 1114 PWs) bands (ev): -7.0450 -7.0450 -6.9928 -6.9928 -4.5575 -4.5575 -4.4912 -4.4912 -4.2487 -4.2487 4.7062 4.7062 7.8812 7.8812 12.5504 12.5504 13.8332 13.8332 17.0045 17.0045 18.3236 18.3236 k = 0.5217-0.2510 0.4082 ( 1106 PWs) bands (ev): -7.0455 -7.0455 -6.9927 -6.9927 -4.5581 -4.5581 -4.4914 -4.4914 -4.2471 -4.2471 4.7044 4.7044 7.8650 7.8650 12.6141 12.6141 13.8805 13.8805 16.9360 16.9360 18.2236 18.2236 k = 0.5163-0.2604 0.4082 ( 1106 PWs) bands (ev): -7.0458 -7.0458 -6.9927 -6.9927 -4.5586 -4.5586 -4.4915 -4.4915 -4.2459 -4.2459 4.7029 4.7029 7.8523 7.8523 12.6611 12.6611 13.9273 13.9273 16.8729 16.8729 18.1484 18.1484 k = 0.5109-0.2698 0.4082 ( 1106 PWs) bands (ev): -7.0460 -7.0460 -6.9927 -6.9927 -4.5590 -4.5590 -4.4916 -4.4916 -4.2450 -4.2450 4.7017 4.7017 7.8433 7.8433 12.6930 12.6930 13.9671 13.9671 16.8213 16.8213 18.0965 18.0965 k = 0.5054-0.2793 0.4082 ( 1106 PWs) bands (ev): -7.0462 -7.0462 -6.9927 -6.9927 -4.5592 -4.5592 -4.4917 -4.4917 -4.2445 -4.2445 4.7010 4.7010 7.8378 7.8378 12.7114 12.7114 13.9940 13.9940 16.7874 16.7874 18.0661 18.0661 k = 0.5000-0.2887 0.4082 ( 1106 PWs) bands (ev): -7.0462 -7.0462 -6.9927 -6.9927 -4.5593 -4.5593 -4.4917 -4.4917 -4.2443 -4.2443 4.7008 4.7008 7.8360 7.8360 12.7174 12.7174 14.0034 14.0034 16.7755 16.7755 18.0562 18.0562 Writing output data file Pb.save init_run : 0.06s CPU 0.19s WALL ( 1 calls) electrons : 32.75s CPU 33.91s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.00s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 32.74s CPU 33.91s 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 0.01s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.01s WALL ( 422 calls) cegterg : 29.93s CPU 30.66s WALL ( 509 calls) Called by sum_band: Called by *egterg: h_psi : 12.17s CPU 12.73s WALL ( 7571 calls) s_psi : 0.38s CPU 0.37s WALL ( 7571 calls) g_psi : 0.02s CPU 0.03s WALL ( 6640 calls) cdiaghg : 16.61s CPU 16.96s WALL ( 7062 calls) cegterg:over : 0.86s CPU 0.85s WALL ( 6640 calls) cegterg:upda : 0.75s CPU 0.65s WALL ( 6640 calls) cegterg:last : 0.34s CPU 0.33s WALL ( 1172 calls) cdiaghg:chol : 0.92s CPU 0.88s WALL ( 7062 calls) cdiaghg:inve : 0.17s CPU 0.18s WALL ( 7062 calls) cdiaghg:para : 1.16s CPU 1.20s WALL ( 14124 calls) Called by h_psi: h_psi:vloc : 11.31s CPU 11.78s WALL ( 7571 calls) h_psi:vnl : 0.84s CPU 0.92s WALL ( 7571 calls) add_vuspsi : 0.42s CPU 0.47s WALL ( 7571 calls) General routines calbec : 0.40s CPU 0.43s WALL ( 7571 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 10.75s CPU 11.21s WALL ( 325668 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.06s CPU 0.26s WALL ( 844 calls) Parallel routines fft_scatter : 5.60s CPU 5.89s WALL ( 325691 calls) PWSCF : 39.02s CPU 58.78s WALL This run was terminated on: 21: 5:40 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=