Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:15: 8 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: ./CaO.save/ file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 26 15 4 546 236 38 Max 27 16 5 551 245 43 Sum 955 559 163 19747 8657 1459 bravais-lattice index = 14 lattice parameter (alat) = 6.5676 a.u. unit-cell volume = 200.3121 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.567610 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 O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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 O 6.00 15.99940 O( 1.00) Ca 10.00 40.07800 Ca( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 425 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023529 k( 2) = ( 0.0078125 -0.0045105 0.0063789), wk = 0.0023529 k( 3) = ( 0.0156250 -0.0090211 0.0127578), wk = 0.0023529 k( 4) = ( 0.0234375 -0.0135316 0.0191366), wk = 0.0023529 k( 5) = ( 0.0312500 -0.0180422 0.0255155), wk = 0.0023529 k( 6) = ( 0.0390625 -0.0225527 0.0318944), wk = 0.0023529 k( 7) = ( 0.0468750 -0.0270633 0.0382733), wk = 0.0023529 k( 8) = ( 0.0546875 -0.0315738 0.0446522), wk = 0.0023529 k( 9) = ( 0.0625000 -0.0360844 0.0510310), wk = 0.0023529 k( 10) = ( 0.0703125 -0.0405949 0.0574099), wk = 0.0023529 k( 11) = ( 0.0781250 -0.0451055 0.0637888), wk = 0.0023529 k( 12) = ( 0.0859375 -0.0496160 0.0701677), wk = 0.0023529 k( 13) = ( 0.0937500 -0.0541266 0.0765466), wk = 0.0023529 k( 14) = ( 0.1015625 -0.0586371 0.0829254), wk = 0.0023529 k( 15) = ( 0.1093750 -0.0631477 0.0893043), wk = 0.0023529 k( 16) = ( 0.1171875 -0.0676582 0.0956832), wk = 0.0023529 k( 17) = ( 0.1250000 -0.0721688 0.1020621), wk = 0.0023529 k( 18) = ( 0.1328125 -0.0766793 0.1084410), wk = 0.0023529 k( 19) = ( 0.1406250 -0.0811899 0.1148198), wk = 0.0023529 k( 20) = ( 0.1484375 -0.0857004 0.1211987), wk = 0.0023529 k( 21) = ( 0.1562500 -0.0902110 0.1275776), wk = 0.0023529 k( 22) = ( 0.1640625 -0.0947215 0.1339565), wk = 0.0023529 k( 23) = ( 0.1718750 -0.0992321 0.1403353), wk = 0.0023529 k( 24) = ( 0.1796875 -0.1037426 0.1467142), wk = 0.0023529 k( 25) = ( 0.1875000 -0.1082532 0.1530931), wk = 0.0023529 k( 26) = ( 0.1953125 -0.1127637 0.1594720), wk = 0.0023529 k( 27) = ( 0.2031250 -0.1172743 0.1658509), wk = 0.0023529 k( 28) = ( 0.2109375 -0.1217848 0.1722297), wk = 0.0023529 k( 29) = ( 0.2187500 -0.1262954 0.1786086), wk = 0.0023529 k( 30) = ( 0.2265625 -0.1308059 0.1849875), wk = 0.0023529 k( 31) = ( 0.2343750 -0.1353165 0.1913664), wk = 0.0023529 k( 32) = ( 0.2421875 -0.1398270 0.1977453), wk = 0.0023529 k( 33) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0023529 k( 34) = ( 0.2578125 -0.1488481 0.2105030), wk = 0.0023529 k( 35) = ( 0.2656250 -0.1533587 0.2168819), wk = 0.0023529 k( 36) = ( 0.2734375 -0.1578692 0.2232608), wk = 0.0023529 k( 37) = ( 0.2812500 -0.1623798 0.2296397), wk = 0.0023529 k( 38) = ( 0.2890625 -0.1668903 0.2360185), wk = 0.0023529 k( 39) = ( 0.2968750 -0.1714009 0.2423974), wk = 0.0023529 k( 40) = ( 0.3046875 -0.1759114 0.2487763), wk = 0.0023529 k( 41) = ( 0.3125000 -0.1804220 0.2551552), wk = 0.0023529 k( 42) = ( 0.3203125 -0.1849325 0.2615341), wk = 0.0023529 k( 43) = ( 0.3281250 -0.1894431 0.2679129), wk = 0.0023529 k( 44) = ( 0.3359375 -0.1939536 0.2742918), wk = 0.0023529 k( 45) = ( 0.3437500 -0.1984642 0.2806707), wk = 0.0023529 k( 46) = ( 0.3515625 -0.2029747 0.2870496), wk = 0.0023529 k( 47) = ( 0.3593750 -0.2074853 0.2934285), wk = 0.0023529 k( 48) = ( 0.3671875 -0.2119958 0.2998073), wk = 0.0023529 k( 49) = ( 0.3750000 -0.2165064 0.3061862), wk = 0.0023529 k( 50) = ( 0.3828125 -0.2210169 0.3125651), wk = 0.0023529 k( 51) = ( 0.3906250 -0.2255274 0.3189440), wk = 0.0023529 k( 52) = ( 0.3984375 -0.2300380 0.3253229), wk = 0.0023529 k( 53) = ( 0.4062500 -0.2345485 0.3317017), wk = 0.0023529 k( 54) = ( 0.4140625 -0.2390591 0.3380806), wk = 0.0023529 k( 55) = ( 0.4218750 -0.2435696 0.3444595), wk = 0.0023529 k( 56) = ( 0.4296875 -0.2480802 0.3508384), wk = 0.0023529 k( 57) = ( 0.4375000 -0.2525907 0.3572173), wk = 0.0023529 k( 58) = ( 0.4453125 -0.2571013 0.3635961), wk = 0.0023529 k( 59) = ( 0.4531250 -0.2616118 0.3699750), wk = 0.0023529 k( 60) = ( 0.4609375 -0.2661224 0.3763539), wk = 0.0023529 k( 61) = ( 0.4687500 -0.2706329 0.3827328), wk = 0.0023529 k( 62) = ( 0.4765625 -0.2751435 0.3891117), wk = 0.0023529 k( 63) = ( 0.4843750 -0.2796540 0.3954905), wk = 0.0023529 k( 64) = ( 0.4921875 -0.2841646 0.4018694), wk = 0.0023529 k( 65) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0023529 k( 66) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0023529 k( 67) = ( 0.5000000 -0.2796540 0.4146272), wk = 0.0023529 k( 68) = ( 0.5000000 -0.2706329 0.4210060), wk = 0.0023529 k( 69) = ( 0.5000000 -0.2616118 0.4273849), wk = 0.0023529 k( 70) = ( 0.5000000 -0.2525907 0.4337638), wk = 0.0023529 k( 71) = ( 0.5000000 -0.2435696 0.4401427), wk = 0.0023529 k( 72) = ( 0.5000000 -0.2345485 0.4465216), wk = 0.0023529 k( 73) = ( 0.5000000 -0.2255274 0.4529004), wk = 0.0023529 k( 74) = ( 0.5000000 -0.2165064 0.4592793), wk = 0.0023529 k( 75) = ( 0.5000000 -0.2074853 0.4656582), wk = 0.0023529 k( 76) = ( 0.5000000 -0.1984642 0.4720371), wk = 0.0023529 k( 77) = ( 0.5000000 -0.1894431 0.4784160), wk = 0.0023529 k( 78) = ( 0.5000000 -0.1804220 0.4847948), wk = 0.0023529 k( 79) = ( 0.5000000 -0.1714009 0.4911737), wk = 0.0023529 k( 80) = ( 0.5000000 -0.1623798 0.4975526), wk = 0.0023529 k( 81) = ( 0.5000000 -0.1533587 0.5039315), wk = 0.0023529 k( 82) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0023529 k( 83) = ( 0.5000000 -0.1353165 0.5166892), wk = 0.0023529 k( 84) = ( 0.5000000 -0.1262954 0.5230681), wk = 0.0023529 k( 85) = ( 0.5000000 -0.1172743 0.5294470), wk = 0.0023529 k( 86) = ( 0.5000000 -0.1082532 0.5358259), wk = 0.0023529 k( 87) = ( 0.5000000 -0.0992321 0.5422048), wk = 0.0023529 k( 88) = ( 0.5000000 -0.0902110 0.5485836), wk = 0.0023529 k( 89) = ( 0.5000000 -0.0811899 0.5549625), wk = 0.0023529 k( 90) = ( 0.5000000 -0.0721688 0.5613414), wk = 0.0023529 k( 91) = ( 0.5000000 -0.0631477 0.5677203), wk = 0.0023529 k( 92) = ( 0.5000000 -0.0541266 0.5740992), wk = 0.0023529 k( 93) = ( 0.5000000 -0.0451055 0.5804780), wk = 0.0023529 k( 94) = ( 0.5000000 -0.0360844 0.5868569), wk = 0.0023529 k( 95) = ( 0.5000000 -0.0270633 0.5932358), wk = 0.0023529 k( 96) = ( 0.5000000 -0.0180422 0.5996147), wk = 0.0023529 k( 97) = ( 0.5000000 -0.0090211 0.6059936), wk = 0.0023529 k( 98) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0023529 k( 99) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0023529 k( 100) = ( 0.4945652 0.0094133 0.6123724), wk = 0.0023529 k( 101) = ( 0.4891304 0.0188266 0.6123724), wk = 0.0023529 k( 102) = ( 0.4836956 0.0282400 0.6123724), wk = 0.0023529 k( 103) = ( 0.4782609 0.0376533 0.6123724), wk = 0.0023529 k( 104) = ( 0.4728261 0.0470666 0.6123724), wk = 0.0023529 k( 105) = ( 0.4673913 0.0564799 0.6123724), wk = 0.0023529 k( 106) = ( 0.4619565 0.0658932 0.6123724), wk = 0.0023529 k( 107) = ( 0.4565217 0.0753066 0.6123724), wk = 0.0023529 k( 108) = ( 0.4510870 0.0847199 0.6123724), wk = 0.0023529 k( 109) = ( 0.4456522 0.0941332 0.6123724), wk = 0.0023529 k( 110) = ( 0.4402174 0.1035465 0.6123724), wk = 0.0023529 k( 111) = ( 0.4347826 0.1129598 0.6123724), wk = 0.0023529 k( 112) = ( 0.4293478 0.1223731 0.6123724), wk = 0.0023529 k( 113) = ( 0.4239130 0.1317865 0.6123724), wk = 0.0023529 k( 114) = ( 0.4184783 0.1411998 0.6123724), wk = 0.0023529 k( 115) = ( 0.4130435 0.1506131 0.6123724), wk = 0.0023529 k( 116) = ( 0.4076087 0.1600264 0.6123724), wk = 0.0023529 k( 117) = ( 0.4021739 0.1694398 0.6123724), wk = 0.0023529 k( 118) = ( 0.3967391 0.1788531 0.6123724), wk = 0.0023529 k( 119) = ( 0.3913044 0.1882664 0.6123724), wk = 0.0023529 k( 120) = ( 0.3858696 0.1976797 0.6123724), wk = 0.0023529 k( 121) = ( 0.3804348 0.2070930 0.6123724), wk = 0.0023529 k( 122) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0023529 k( 123) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0023529 k( 124) = ( 0.3694853 0.2133224 0.6033670), wk = 0.0023529 k( 125) = ( 0.3639706 0.2101385 0.5943615), wk = 0.0023529 k( 126) = ( 0.3584559 0.2069546 0.5853560), wk = 0.0023529 k( 127) = ( 0.3529412 0.2037707 0.5763505), wk = 0.0023529 k( 128) = ( 0.3474265 0.2005868 0.5673450), wk = 0.0023529 k( 129) = ( 0.3419118 0.1974028 0.5583396), wk = 0.0023529 k( 130) = ( 0.3363971 0.1942189 0.5493341), wk = 0.0023529 k( 131) = ( 0.3308823 0.1910350 0.5403286), wk = 0.0023529 k( 132) = ( 0.3253677 0.1878511 0.5313231), wk = 0.0023529 k( 133) = ( 0.3198529 0.1846672 0.5223177), wk = 0.0023529 k( 134) = ( 0.3143382 0.1814833 0.5133122), wk = 0.0023529 k( 135) = ( 0.3088235 0.1782993 0.5043067), wk = 0.0023529 k( 136) = ( 0.3033088 0.1751154 0.4953012), wk = 0.0023529 k( 137) = ( 0.2977941 0.1719315 0.4862958), wk = 0.0023529 k( 138) = ( 0.2922794 0.1687476 0.4772903), wk = 0.0023529 k( 139) = ( 0.2867647 0.1655637 0.4682848), wk = 0.0023529 k( 140) = ( 0.2812500 0.1623798 0.4592793), wk = 0.0023529 k( 141) = ( 0.2757353 0.1591958 0.4502739), wk = 0.0023529 k( 142) = ( 0.2702206 0.1560119 0.4412684), wk = 0.0023529 k( 143) = ( 0.2647059 0.1528280 0.4322629), wk = 0.0023529 k( 144) = ( 0.2591912 0.1496441 0.4232574), wk = 0.0023529 k( 145) = ( 0.2536765 0.1464602 0.4142519), wk = 0.0023529 k( 146) = ( 0.2481618 0.1432763 0.4052465), wk = 0.0023529 k( 147) = ( 0.2426471 0.1400923 0.3962410), wk = 0.0023529 k( 148) = ( 0.2371323 0.1369084 0.3872355), wk = 0.0023529 k( 149) = ( 0.2316177 0.1337245 0.3782300), wk = 0.0023529 k( 150) = ( 0.2261029 0.1305406 0.3692246), wk = 0.0023529 k( 151) = ( 0.2205882 0.1273567 0.3602191), wk = 0.0023529 k( 152) = ( 0.2150735 0.1241728 0.3512136), wk = 0.0023529 k( 153) = ( 0.2095588 0.1209888 0.3422081), wk = 0.0023529 k( 154) = ( 0.2040441 0.1178049 0.3332027), wk = 0.0023529 k( 155) = ( 0.1985294 0.1146210 0.3241972), wk = 0.0023529 k( 156) = ( 0.1930147 0.1114371 0.3151917), wk = 0.0023529 k( 157) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0023529 k( 158) = ( 0.1819853 0.1050693 0.2971807), wk = 0.0023529 k( 159) = ( 0.1764706 0.1018853 0.2881753), wk = 0.0023529 k( 160) = ( 0.1709559 0.0987014 0.2791698), wk = 0.0023529 k( 161) = ( 0.1654412 0.0955175 0.2701643), wk = 0.0023529 k( 162) = ( 0.1599265 0.0923336 0.2611588), wk = 0.0023529 k( 163) = ( 0.1544118 0.0891497 0.2521534), wk = 0.0023529 k( 164) = ( 0.1488971 0.0859658 0.2431479), wk = 0.0023529 k( 165) = ( 0.1433823 0.0827818 0.2341424), wk = 0.0023529 k( 166) = ( 0.1378677 0.0795979 0.2251369), wk = 0.0023529 k( 167) = ( 0.1323529 0.0764140 0.2161314), wk = 0.0023529 k( 168) = ( 0.1268382 0.0732301 0.2071260), wk = 0.0023529 k( 169) = ( 0.1213235 0.0700462 0.1981205), wk = 0.0023529 k( 170) = ( 0.1158088 0.0668623 0.1891150), wk = 0.0023529 k( 171) = ( 0.1102941 0.0636783 0.1801095), wk = 0.0023529 k( 172) = ( 0.1047794 0.0604944 0.1711041), wk = 0.0023529 k( 173) = ( 0.0992647 0.0573105 0.1620986), wk = 0.0023529 k( 174) = ( 0.0937500 0.0541266 0.1530931), wk = 0.0023529 k( 175) = ( 0.0882353 0.0509427 0.1440876), wk = 0.0023529 k( 176) = ( 0.0827206 0.0477588 0.1350822), wk = 0.0023529 k( 177) = ( 0.0772059 0.0445748 0.1260767), wk = 0.0023529 k( 178) = ( 0.0716912 0.0413909 0.1170712), wk = 0.0023529 k( 179) = ( 0.0661765 0.0382070 0.1080657), wk = 0.0023529 k( 180) = ( 0.0606618 0.0350231 0.0990603), wk = 0.0023529 k( 181) = ( 0.0551471 0.0318392 0.0900548), wk = 0.0023529 k( 182) = ( 0.0496323 0.0286553 0.0810493), wk = 0.0023529 k( 183) = ( 0.0441177 0.0254713 0.0720438), wk = 0.0023529 k( 184) = ( 0.0386029 0.0222874 0.0630383), wk = 0.0023529 k( 185) = ( 0.0330882 0.0191035 0.0540329), wk = 0.0023529 k( 186) = ( 0.0275735 0.0159196 0.0450274), wk = 0.0023529 k( 187) = ( 0.0220588 0.0127357 0.0360219), wk = 0.0023529 k( 188) = ( 0.0165441 0.0095518 0.0270164), wk = 0.0023529 k( 189) = ( 0.0110294 0.0063678 0.0180110), wk = 0.0023529 k( 190) = ( 0.0055147 0.0031839 0.0090055), wk = 0.0023529 k( 191) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023529 k( 192) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023529 k( 193) = ( 0.0089286 0.0051549 0.0036451), wk = 0.0023529 k( 194) = ( 0.0178571 0.0103098 0.0072901), wk = 0.0023529 k( 195) = ( 0.0267857 0.0154647 0.0109352), wk = 0.0023529 k( 196) = ( 0.0357143 0.0206197 0.0145803), wk = 0.0023529 k( 197) = ( 0.0446429 0.0257746 0.0182254), wk = 0.0023529 k( 198) = ( 0.0535714 0.0309295 0.0218704), wk = 0.0023529 k( 199) = ( 0.0625000 0.0360844 0.0255155), wk = 0.0023529 k( 200) = ( 0.0714286 0.0412393 0.0291606), wk = 0.0023529 k( 201) = ( 0.0803571 0.0463942 0.0328057), wk = 0.0023529 k( 202) = ( 0.0892857 0.0515491 0.0364507), wk = 0.0023529 k( 203) = ( 0.0982143 0.0567040 0.0400958), wk = 0.0023529 k( 204) = ( 0.1071429 0.0618590 0.0437409), wk = 0.0023529 k( 205) = ( 0.1160714 0.0670139 0.0473860), wk = 0.0023529 k( 206) = ( 0.1250000 0.0721688 0.0510310), wk = 0.0023529 k( 207) = ( 0.1339286 0.0773237 0.0546761), wk = 0.0023529 k( 208) = ( 0.1428571 0.0824786 0.0583212), wk = 0.0023529 k( 209) = ( 0.1517857 0.0876335 0.0619663), wk = 0.0023529 k( 210) = ( 0.1607143 0.0927884 0.0656113), wk = 0.0023529 k( 211) = ( 0.1696429 0.0979434 0.0692564), wk = 0.0023529 k( 212) = ( 0.1785714 0.1030983 0.0729015), wk = 0.0023529 k( 213) = ( 0.1875000 0.1082532 0.0765466), wk = 0.0023529 k( 214) = ( 0.1964286 0.1134081 0.0801916), wk = 0.0023529 k( 215) = ( 0.2053571 0.1185630 0.0838367), wk = 0.0023529 k( 216) = ( 0.2142857 0.1237179 0.0874818), wk = 0.0023529 k( 217) = ( 0.2232143 0.1288728 0.0911269), wk = 0.0023529 k( 218) = ( 0.2321429 0.1340277 0.0947719), wk = 0.0023529 k( 219) = ( 0.2410714 0.1391827 0.0984170), wk = 0.0023529 k( 220) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0023529 k( 221) = ( 0.2589286 0.1494925 0.1057071), wk = 0.0023529 k( 222) = ( 0.2678571 0.1546474 0.1093522), wk = 0.0023529 k( 223) = ( 0.2767857 0.1598023 0.1129973), wk = 0.0023529 k( 224) = ( 0.2857143 0.1649572 0.1166424), wk = 0.0023529 k( 225) = ( 0.2946429 0.1701121 0.1202874), wk = 0.0023529 k( 226) = ( 0.3035714 0.1752670 0.1239325), wk = 0.0023529 k( 227) = ( 0.3125000 0.1804220 0.1275776), wk = 0.0023529 k( 228) = ( 0.3214286 0.1855769 0.1312227), wk = 0.0023529 k( 229) = ( 0.3303571 0.1907318 0.1348677), wk = 0.0023529 k( 230) = ( 0.3392857 0.1958867 0.1385128), wk = 0.0023529 k( 231) = ( 0.3482143 0.2010416 0.1421579), wk = 0.0023529 k( 232) = ( 0.3571429 0.2061965 0.1458030), wk = 0.0023529 k( 233) = ( 0.3660714 0.2113514 0.1494480), wk = 0.0023529 k( 234) = ( 0.3750000 0.2165064 0.1530931), wk = 0.0023529 k( 235) = ( 0.3839286 0.2216613 0.1567382), wk = 0.0023529 k( 236) = ( 0.3928571 0.2268162 0.1603833), wk = 0.0023529 k( 237) = ( 0.4017857 0.2319711 0.1640283), wk = 0.0023529 k( 238) = ( 0.4107143 0.2371260 0.1676734), wk = 0.0023529 k( 239) = ( 0.4196429 0.2422809 0.1713185), wk = 0.0023529 k( 240) = ( 0.4285714 0.2474358 0.1749636), wk = 0.0023529 k( 241) = ( 0.4375000 0.2525907 0.1786086), wk = 0.0023529 k( 242) = ( 0.4464286 0.2577457 0.1822537), wk = 0.0023529 k( 243) = ( 0.4553571 0.2629006 0.1858988), wk = 0.0023529 k( 244) = ( 0.4642857 0.2680555 0.1895438), wk = 0.0023529 k( 245) = ( 0.4732143 0.2732104 0.1931889), wk = 0.0023529 k( 246) = ( 0.4821429 0.2783653 0.1968340), wk = 0.0023529 k( 247) = ( 0.4910714 0.2835202 0.2004791), wk = 0.0023529 k( 248) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0023529 k( 249) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0023529 k( 250) = ( 0.5031250 0.2796540 0.2092272), wk = 0.0023529 k( 251) = ( 0.5062500 0.2706329 0.2143304), wk = 0.0023529 k( 252) = ( 0.5093750 0.2616118 0.2194335), wk = 0.0023529 k( 253) = ( 0.5125000 0.2525907 0.2245366), wk = 0.0023529 k( 254) = ( 0.5156250 0.2435696 0.2296397), wk = 0.0023529 k( 255) = ( 0.5187500 0.2345485 0.2347428), wk = 0.0023529 k( 256) = ( 0.5218750 0.2255274 0.2398459), wk = 0.0023529 k( 257) = ( 0.5250000 0.2165064 0.2449490), wk = 0.0023529 k( 258) = ( 0.5281250 0.2074853 0.2500521), wk = 0.0023529 k( 259) = ( 0.5312500 0.1984642 0.2551552), wk = 0.0023529 k( 260) = ( 0.5343750 0.1894431 0.2602583), wk = 0.0023529 k( 261) = ( 0.5375000 0.1804220 0.2653614), wk = 0.0023529 k( 262) = ( 0.5406250 0.1714009 0.2704645), wk = 0.0023529 k( 263) = ( 0.5437500 0.1623798 0.2755676), wk = 0.0023529 k( 264) = ( 0.5468750 0.1533587 0.2806707), wk = 0.0023529 k( 265) = ( 0.5500000 0.1443376 0.2857738), wk = 0.0023529 k( 266) = ( 0.5531250 0.1353165 0.2908769), wk = 0.0023529 k( 267) = ( 0.5562500 0.1262954 0.2959800), wk = 0.0023529 k( 268) = ( 0.5593750 0.1172743 0.3010831), wk = 0.0023529 k( 269) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0023529 k( 270) = ( 0.5656250 0.0992321 0.3112893), wk = 0.0023529 k( 271) = ( 0.5687500 0.0902110 0.3163924), wk = 0.0023529 k( 272) = ( 0.5718750 0.0811899 0.3214955), wk = 0.0023529 k( 273) = ( 0.5750000 0.0721688 0.3265986), wk = 0.0023529 k( 274) = ( 0.5781250 0.0631477 0.3317017), wk = 0.0023529 k( 275) = ( 0.5812500 0.0541266 0.3368048), wk = 0.0023529 k( 276) = ( 0.5843750 0.0451055 0.3419079), wk = 0.0023529 k( 277) = ( 0.5875000 0.0360844 0.3470110), wk = 0.0023529 k( 278) = ( 0.5906250 0.0270633 0.3521142), wk = 0.0023529 k( 279) = ( 0.5937500 0.0180422 0.3572173), wk = 0.0023529 k( 280) = ( 0.5968750 0.0090211 0.3623204), wk = 0.0023529 k( 281) = ( 0.6000000 -0.0000000 0.3674235), wk = 0.0023529 k( 282) = ( 0.6031250 -0.0090211 0.3725266), wk = 0.0023529 k( 283) = ( 0.6062500 -0.0180422 0.3776297), wk = 0.0023529 k( 284) = ( 0.6093750 -0.0270633 0.3827328), wk = 0.0023529 k( 285) = ( 0.6125000 -0.0360844 0.3878359), wk = 0.0023529 k( 286) = ( 0.6156250 -0.0451055 0.3929390), wk = 0.0023529 k( 287) = ( 0.6187500 -0.0541266 0.3980421), wk = 0.0023529 k( 288) = ( 0.6218750 -0.0631477 0.4031452), wk = 0.0023529 k( 289) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0023529 k( 290) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0023529 k( 291) = ( 0.6195652 -0.0690310 0.4171232), wk = 0.0023529 k( 292) = ( 0.6141304 -0.0658932 0.4259982), wk = 0.0023529 k( 293) = ( 0.6086957 -0.0627555 0.4348732), wk = 0.0023529 k( 294) = ( 0.6032609 -0.0596177 0.4437481), wk = 0.0023529 k( 295) = ( 0.5978261 -0.0564799 0.4526231), wk = 0.0023529 k( 296) = ( 0.5923913 -0.0533421 0.4614981), wk = 0.0023529 k( 297) = ( 0.5869565 -0.0502044 0.4703730), wk = 0.0023529 k( 298) = ( 0.5815217 -0.0470666 0.4792480), wk = 0.0023529 k( 299) = ( 0.5760870 -0.0439288 0.4881230), wk = 0.0023529 k( 300) = ( 0.5706522 -0.0407910 0.4969979), wk = 0.0023529 k( 301) = ( 0.5652174 -0.0376533 0.5058729), wk = 0.0023529 k( 302) = ( 0.5597826 -0.0345155 0.5147478), wk = 0.0023529 k( 303) = ( 0.5543478 -0.0313777 0.5236228), wk = 0.0023529 k( 304) = ( 0.5489130 -0.0282400 0.5324978), wk = 0.0023529 k( 305) = ( 0.5434783 -0.0251022 0.5413727), wk = 0.0023529 k( 306) = ( 0.5380435 -0.0219644 0.5502477), wk = 0.0023529 k( 307) = ( 0.5326087 -0.0188266 0.5591227), wk = 0.0023529 k( 308) = ( 0.5271739 -0.0156889 0.5679976), wk = 0.0023529 k( 309) = ( 0.5217391 -0.0125511 0.5768726), wk = 0.0023529 k( 310) = ( 0.5163043 -0.0094133 0.5857475), wk = 0.0023529 k( 311) = ( 0.5108696 -0.0062755 0.5946225), wk = 0.0023529 k( 312) = ( 0.5054348 -0.0031378 0.6034975), wk = 0.0023529 k( 313) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0023529 k( 314) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0023529 k( 315) = ( 0.5000000 0.0062755 0.6034975), wk = 0.0023529 k( 316) = ( 0.5000000 0.0125511 0.5946225), wk = 0.0023529 k( 317) = ( 0.5000000 0.0188266 0.5857475), wk = 0.0023529 k( 318) = ( 0.5000000 0.0251022 0.5768726), wk = 0.0023529 k( 319) = ( 0.5000000 0.0313777 0.5679976), wk = 0.0023529 k( 320) = ( 0.5000000 0.0376533 0.5591227), wk = 0.0023529 k( 321) = ( 0.5000000 0.0439288 0.5502477), wk = 0.0023529 k( 322) = ( 0.5000000 0.0502044 0.5413727), wk = 0.0023529 k( 323) = ( 0.5000000 0.0564799 0.5324978), wk = 0.0023529 k( 324) = ( 0.5000000 0.0627555 0.5236228), wk = 0.0023529 k( 325) = ( 0.5000000 0.0690310 0.5147478), wk = 0.0023529 k( 326) = ( 0.5000000 0.0753066 0.5058729), wk = 0.0023529 k( 327) = ( 0.5000000 0.0815821 0.4969979), wk = 0.0023529 k( 328) = ( 0.5000000 0.0878577 0.4881230), wk = 0.0023529 k( 329) = ( 0.5000000 0.0941332 0.4792480), wk = 0.0023529 k( 330) = ( 0.5000000 0.1004087 0.4703730), wk = 0.0023529 k( 331) = ( 0.5000000 0.1066843 0.4614981), wk = 0.0023529 k( 332) = ( 0.5000000 0.1129598 0.4526231), wk = 0.0023529 k( 333) = ( 0.5000000 0.1192354 0.4437481), wk = 0.0023529 k( 334) = ( 0.5000000 0.1255109 0.4348732), wk = 0.0023529 k( 335) = ( 0.5000000 0.1317865 0.4259982), wk = 0.0023529 k( 336) = ( 0.5000000 0.1380620 0.4171232), wk = 0.0023529 k( 337) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0023529 k( 338) = ( 0.5000000 0.1506131 0.3993733), wk = 0.0023529 k( 339) = ( 0.5000000 0.1568887 0.3904984), wk = 0.0023529 k( 340) = ( 0.5000000 0.1631642 0.3816234), wk = 0.0023529 k( 341) = ( 0.5000000 0.1694398 0.3727484), wk = 0.0023529 k( 342) = ( 0.5000000 0.1757153 0.3638735), wk = 0.0023529 k( 343) = ( 0.5000000 0.1819909 0.3549985), wk = 0.0023529 k( 344) = ( 0.5000000 0.1882664 0.3461235), wk = 0.0023529 k( 345) = ( 0.5000000 0.1945419 0.3372486), wk = 0.0023529 k( 346) = ( 0.5000000 0.2008175 0.3283736), wk = 0.0023529 k( 347) = ( 0.5000000 0.2070930 0.3194987), wk = 0.0023529 k( 348) = ( 0.5000000 0.2133686 0.3106237), wk = 0.0023529 k( 349) = ( 0.5000000 0.2196441 0.3017487), wk = 0.0023529 k( 350) = ( 0.5000000 0.2259197 0.2928738), wk = 0.0023529 k( 351) = ( 0.5000000 0.2321952 0.2839988), wk = 0.0023529 k( 352) = ( 0.5000000 0.2384708 0.2751238), wk = 0.0023529 k( 353) = ( 0.5000000 0.2447463 0.2662489), wk = 0.0023529 k( 354) = ( 0.5000000 0.2510219 0.2573739), wk = 0.0023529 k( 355) = ( 0.5000000 0.2572974 0.2484990), wk = 0.0023529 k( 356) = ( 0.5000000 0.2635729 0.2396240), wk = 0.0023529 k( 357) = ( 0.5000000 0.2698485 0.2307490), wk = 0.0023529 k( 358) = ( 0.5000000 0.2761240 0.2218741), wk = 0.0023529 k( 359) = ( 0.5000000 0.2823996 0.2129991), wk = 0.0023529 k( 360) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0023529 k( 361) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0023529 k( 362) = ( 0.4968750 0.2868709 0.2143304), wk = 0.0023529 k( 363) = ( 0.4937500 0.2850667 0.2245366), wk = 0.0023529 k( 364) = ( 0.4906250 0.2832625 0.2347428), wk = 0.0023529 k( 365) = ( 0.4875000 0.2814583 0.2449490), wk = 0.0023529 k( 366) = ( 0.4843750 0.2796540 0.2551552), wk = 0.0023529 k( 367) = ( 0.4812500 0.2778498 0.2653614), wk = 0.0023529 k( 368) = ( 0.4781250 0.2760456 0.2755676), wk = 0.0023529 k( 369) = ( 0.4750000 0.2742414 0.2857738), wk = 0.0023529 k( 370) = ( 0.4718750 0.2724372 0.2959800), wk = 0.0023529 k( 371) = ( 0.4687500 0.2706329 0.3061862), wk = 0.0023529 k( 372) = ( 0.4656250 0.2688287 0.3163924), wk = 0.0023529 k( 373) = ( 0.4625000 0.2670245 0.3265986), wk = 0.0023529 k( 374) = ( 0.4593750 0.2652203 0.3368048), wk = 0.0023529 k( 375) = ( 0.4562500 0.2634161 0.3470110), wk = 0.0023529 k( 376) = ( 0.4531250 0.2616118 0.3572173), wk = 0.0023529 k( 377) = ( 0.4500000 0.2598076 0.3674235), wk = 0.0023529 k( 378) = ( 0.4468750 0.2580034 0.3776297), wk = 0.0023529 k( 379) = ( 0.4437500 0.2561992 0.3878359), wk = 0.0023529 k( 380) = ( 0.4406250 0.2543950 0.3980421), wk = 0.0023529 k( 381) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0023529 k( 382) = ( 0.4343750 0.2507865 0.4184545), wk = 0.0023529 k( 383) = ( 0.4312500 0.2489823 0.4286607), wk = 0.0023529 k( 384) = ( 0.4281250 0.2471781 0.4388669), wk = 0.0023529 k( 385) = ( 0.4250000 0.2453739 0.4490731), wk = 0.0023529 k( 386) = ( 0.4218750 0.2435696 0.4592793), wk = 0.0023529 k( 387) = ( 0.4187500 0.2417654 0.4694855), wk = 0.0023529 k( 388) = ( 0.4156250 0.2399612 0.4796917), wk = 0.0023529 k( 389) = ( 0.4125000 0.2381570 0.4898979), wk = 0.0023529 k( 390) = ( 0.4093750 0.2363528 0.5001042), wk = 0.0023529 k( 391) = ( 0.4062500 0.2345485 0.5103104), wk = 0.0023529 k( 392) = ( 0.4031250 0.2327443 0.5205166), wk = 0.0023529 k( 393) = ( 0.4000000 0.2309401 0.5307228), wk = 0.0023529 k( 394) = ( 0.3968750 0.2291359 0.5409290), wk = 0.0023529 k( 395) = ( 0.3937500 0.2273317 0.5511352), wk = 0.0023529 k( 396) = ( 0.3906250 0.2255274 0.5613414), wk = 0.0023529 k( 397) = ( 0.3875000 0.2237232 0.5715476), wk = 0.0023529 k( 398) = ( 0.3843750 0.2219190 0.5817538), wk = 0.0023529 k( 399) = ( 0.3812500 0.2201148 0.5919600), wk = 0.0023529 k( 400) = ( 0.3781250 0.2183106 0.6021662), wk = 0.0023529 k( 401) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0023529 k( 402) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0023529 k( 403) = ( 0.6195652 -0.0815821 0.4082483), wk = 0.0023529 k( 404) = ( 0.6141304 -0.0909954 0.4082483), wk = 0.0023529 k( 405) = ( 0.6086957 -0.1004087 0.4082483), wk = 0.0023529 k( 406) = ( 0.6032609 -0.1098221 0.4082483), wk = 0.0023529 k( 407) = ( 0.5978261 -0.1192354 0.4082483), wk = 0.0023529 k( 408) = ( 0.5923913 -0.1286487 0.4082483), wk = 0.0023529 k( 409) = ( 0.5869565 -0.1380620 0.4082483), wk = 0.0023529 k( 410) = ( 0.5815217 -0.1474753 0.4082483), wk = 0.0023529 k( 411) = ( 0.5760870 -0.1568887 0.4082483), wk = 0.0023529 k( 412) = ( 0.5706522 -0.1663020 0.4082483), wk = 0.0023529 k( 413) = ( 0.5652174 -0.1757153 0.4082483), wk = 0.0023529 k( 414) = ( 0.5597826 -0.1851286 0.4082483), wk = 0.0023529 k( 415) = ( 0.5543478 -0.1945419 0.4082483), wk = 0.0023529 k( 416) = ( 0.5489130 -0.2039553 0.4082483), wk = 0.0023529 k( 417) = ( 0.5434783 -0.2133686 0.4082483), wk = 0.0023529 k( 418) = ( 0.5380435 -0.2227819 0.4082483), wk = 0.0023529 k( 419) = ( 0.5326087 -0.2321952 0.4082483), wk = 0.0023529 k( 420) = ( 0.5271739 -0.2416085 0.4082483), wk = 0.0023529 k( 421) = ( 0.5217391 -0.2510219 0.4082483), wk = 0.0023529 k( 422) = ( 0.5163043 -0.2604352 0.4082483), wk = 0.0023529 k( 423) = ( 0.5108696 -0.2698485 0.4082483), wk = 0.0023529 k( 424) = ( 0.5054348 -0.2792618 0.4082483), wk = 0.0023529 k( 425) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0023529 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023529 k( 2) = ( 0.0078125 0.0000000 0.0078125), wk = 0.0023529 k( 3) = ( 0.0156250 0.0000000 0.0156250), wk = 0.0023529 k( 4) = ( 0.0234375 0.0000000 0.0234375), wk = 0.0023529 k( 5) = ( 0.0312500 0.0000000 0.0312500), wk = 0.0023529 k( 6) = ( 0.0390625 -0.0000000 0.0390625), wk = 0.0023529 k( 7) = ( 0.0468750 0.0000000 0.0468750), wk = 0.0023529 k( 8) = ( 0.0546875 0.0000000 0.0546875), wk = 0.0023529 k( 9) = ( 0.0625000 0.0000000 0.0625000), wk = 0.0023529 k( 10) = ( 0.0703125 0.0000000 0.0703125), wk = 0.0023529 k( 11) = ( 0.0781250 -0.0000000 0.0781250), wk = 0.0023529 k( 12) = ( 0.0859375 0.0000000 0.0859375), wk = 0.0023529 k( 13) = ( 0.0937500 0.0000000 0.0937500), wk = 0.0023529 k( 14) = ( 0.1015625 0.0000000 0.1015625), wk = 0.0023529 k( 15) = ( 0.1093750 0.0000000 0.1093750), wk = 0.0023529 k( 16) = ( 0.1171875 0.0000000 0.1171875), wk = 0.0023529 k( 17) = ( 0.1250000 0.0000000 0.1250000), wk = 0.0023529 k( 18) = ( 0.1328125 0.0000000 0.1328125), wk = 0.0023529 k( 19) = ( 0.1406250 0.0000000 0.1406250), wk = 0.0023529 k( 20) = ( 0.1484375 0.0000000 0.1484375), wk = 0.0023529 k( 21) = ( 0.1562500 -0.0000000 0.1562500), wk = 0.0023529 k( 22) = ( 0.1640625 0.0000000 0.1640625), wk = 0.0023529 k( 23) = ( 0.1718750 0.0000000 0.1718750), wk = 0.0023529 k( 24) = ( 0.1796875 0.0000000 0.1796875), wk = 0.0023529 k( 25) = ( 0.1875000 0.0000000 0.1875000), wk = 0.0023529 k( 26) = ( 0.1953125 0.0000000 0.1953125), wk = 0.0023529 k( 27) = ( 0.2031250 0.0000000 0.2031250), wk = 0.0023529 k( 28) = ( 0.2109375 0.0000000 0.2109375), wk = 0.0023529 k( 29) = ( 0.2187500 0.0000000 0.2187500), wk = 0.0023529 k( 30) = ( 0.2265625 0.0000000 0.2265625), wk = 0.0023529 k( 31) = ( 0.2343750 0.0000000 0.2343750), wk = 0.0023529 k( 32) = ( 0.2421875 0.0000000 0.2421875), wk = 0.0023529 k( 33) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0023529 k( 34) = ( 0.2578125 0.0000000 0.2578125), wk = 0.0023529 k( 35) = ( 0.2656250 0.0000000 0.2656250), wk = 0.0023529 k( 36) = ( 0.2734375 0.0000000 0.2734375), wk = 0.0023529 k( 37) = ( 0.2812500 0.0000000 0.2812500), wk = 0.0023529 k( 38) = ( 0.2890625 0.0000000 0.2890625), wk = 0.0023529 k( 39) = ( 0.2968750 0.0000000 0.2968750), wk = 0.0023529 k( 40) = ( 0.3046875 -0.0000000 0.3046875), wk = 0.0023529 k( 41) = ( 0.3125000 -0.0000000 0.3125000), wk = 0.0023529 k( 42) = ( 0.3203125 0.0000000 0.3203125), wk = 0.0023529 k( 43) = ( 0.3281250 0.0000000 0.3281250), wk = 0.0023529 k( 44) = ( 0.3359375 0.0000000 0.3359375), wk = 0.0023529 k( 45) = ( 0.3437500 0.0000000 0.3437500), wk = 0.0023529 k( 46) = ( 0.3515625 0.0000000 0.3515625), wk = 0.0023529 k( 47) = ( 0.3593750 0.0000000 0.3593750), wk = 0.0023529 k( 48) = ( 0.3671875 -0.0000000 0.3671875), wk = 0.0023529 k( 49) = ( 0.3750000 0.0000000 0.3750000), wk = 0.0023529 k( 50) = ( 0.3828125 0.0000000 0.3828125), wk = 0.0023529 k( 51) = ( 0.3906250 0.0000000 0.3906250), wk = 0.0023529 k( 52) = ( 0.3984375 0.0000000 0.3984375), wk = 0.0023529 k( 53) = ( 0.4062500 0.0000000 0.4062500), wk = 0.0023529 k( 54) = ( 0.4140625 0.0000000 0.4140625), wk = 0.0023529 k( 55) = ( 0.4218750 0.0000000 0.4218750), wk = 0.0023529 k( 56) = ( 0.4296875 0.0000000 0.4296875), wk = 0.0023529 k( 57) = ( 0.4375000 0.0000000 0.4375000), wk = 0.0023529 k( 58) = ( 0.4453125 -0.0000000 0.4453125), wk = 0.0023529 k( 59) = ( 0.4531250 0.0000000 0.4531250), wk = 0.0023529 k( 60) = ( 0.4609375 -0.0000000 0.4609375), wk = 0.0023529 k( 61) = ( 0.4687500 0.0000000 0.4687500), wk = 0.0023529 k( 62) = ( 0.4765625 -0.0000000 0.4765625), wk = 0.0023529 k( 63) = ( 0.4843750 0.0000000 0.4843750), wk = 0.0023529 k( 64) = ( 0.4921875 -0.0000000 0.4921875), wk = 0.0023529 k( 65) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0023529 k( 66) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0023529 k( 67) = ( 0.5000000 0.0078125 0.5078125), wk = 0.0023529 k( 68) = ( 0.5000000 0.0156250 0.5156250), wk = 0.0023529 k( 69) = ( 0.5000000 0.0234375 0.5234375), wk = 0.0023529 k( 70) = ( 0.5000000 0.0312500 0.5312500), wk = 0.0023529 k( 71) = ( 0.5000000 0.0390625 0.5390625), wk = 0.0023529 k( 72) = ( 0.5000000 0.0468750 0.5468750), wk = 0.0023529 k( 73) = ( 0.5000000 0.0546875 0.5546875), wk = 0.0023529 k( 74) = ( 0.5000000 0.0625000 0.5625000), wk = 0.0023529 k( 75) = ( 0.5000000 0.0703125 0.5703125), wk = 0.0023529 k( 76) = ( 0.5000000 0.0781250 0.5781250), wk = 0.0023529 k( 77) = ( 0.5000000 0.0859375 0.5859375), wk = 0.0023529 k( 78) = ( 0.5000000 0.0937500 0.5937500), wk = 0.0023529 k( 79) = ( 0.5000000 0.1015625 0.6015625), wk = 0.0023529 k( 80) = ( 0.5000000 0.1093750 0.6093750), wk = 0.0023529 k( 81) = ( 0.5000000 0.1171875 0.6171875), wk = 0.0023529 k( 82) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0023529 k( 83) = ( 0.5000000 0.1328125 0.6328125), wk = 0.0023529 k( 84) = ( 0.5000000 0.1406250 0.6406250), wk = 0.0023529 k( 85) = ( 0.5000000 0.1484375 0.6484375), wk = 0.0023529 k( 86) = ( 0.5000000 0.1562500 0.6562500), wk = 0.0023529 k( 87) = ( 0.5000000 0.1640625 0.6640625), wk = 0.0023529 k( 88) = ( 0.5000000 0.1718750 0.6718750), wk = 0.0023529 k( 89) = ( 0.5000000 0.1796875 0.6796875), wk = 0.0023529 k( 90) = ( 0.5000000 0.1875000 0.6875000), wk = 0.0023529 k( 91) = ( 0.5000000 0.1953125 0.6953125), wk = 0.0023529 k( 92) = ( 0.5000000 0.2031250 0.7031250), wk = 0.0023529 k( 93) = ( 0.5000000 0.2109375 0.7109375), wk = 0.0023529 k( 94) = ( 0.5000000 0.2187500 0.7187500), wk = 0.0023529 k( 95) = ( 0.5000000 0.2265625 0.7265625), wk = 0.0023529 k( 96) = ( 0.5000000 0.2343750 0.7343750), wk = 0.0023529 k( 97) = ( 0.5000000 0.2421875 0.7421875), wk = 0.0023529 k( 98) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0023529 k( 99) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0023529 k( 100) = ( 0.4945652 0.2554348 0.7500000), wk = 0.0023529 k( 101) = ( 0.4891304 0.2608696 0.7500000), wk = 0.0023529 k( 102) = ( 0.4836956 0.2663044 0.7500000), wk = 0.0023529 k( 103) = ( 0.4782609 0.2717391 0.7500000), wk = 0.0023529 k( 104) = ( 0.4728261 0.2771739 0.7500000), wk = 0.0023529 k( 105) = ( 0.4673913 0.2826087 0.7500000), wk = 0.0023529 k( 106) = ( 0.4619565 0.2880435 0.7500000), wk = 0.0023529 k( 107) = ( 0.4565217 0.2934783 0.7500000), wk = 0.0023529 k( 108) = ( 0.4510870 0.2989130 0.7500000), wk = 0.0023529 k( 109) = ( 0.4456522 0.3043478 0.7500000), wk = 0.0023529 k( 110) = ( 0.4402174 0.3097826 0.7500000), wk = 0.0023529 k( 111) = ( 0.4347826 0.3152174 0.7500000), wk = 0.0023529 k( 112) = ( 0.4293478 0.3206522 0.7500000), wk = 0.0023529 k( 113) = ( 0.4239130 0.3260870 0.7500000), wk = 0.0023529 k( 114) = ( 0.4184783 0.3315217 0.7500000), wk = 0.0023529 k( 115) = ( 0.4130435 0.3369565 0.7500000), wk = 0.0023529 k( 116) = ( 0.4076087 0.3423913 0.7500000), wk = 0.0023529 k( 117) = ( 0.4021739 0.3478261 0.7500000), wk = 0.0023529 k( 118) = ( 0.3967391 0.3532609 0.7500000), wk = 0.0023529 k( 119) = ( 0.3913044 0.3586957 0.7500000), wk = 0.0023529 k( 120) = ( 0.3858696 0.3641304 0.7500000), wk = 0.0023529 k( 121) = ( 0.3804348 0.3695652 0.7500000), wk = 0.0023529 k( 122) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0023529 k( 123) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0023529 k( 124) = ( 0.3694853 0.3694853 0.7389706), wk = 0.0023529 k( 125) = ( 0.3639706 0.3639706 0.7279412), wk = 0.0023529 k( 126) = ( 0.3584559 0.3584559 0.7169118), wk = 0.0023529 k( 127) = ( 0.3529412 0.3529412 0.7058823), wk = 0.0023529 k( 128) = ( 0.3474265 0.3474265 0.6948529), wk = 0.0023529 k( 129) = ( 0.3419118 0.3419118 0.6838235), wk = 0.0023529 k( 130) = ( 0.3363971 0.3363971 0.6727941), wk = 0.0023529 k( 131) = ( 0.3308823 0.3308823 0.6617647), wk = 0.0023529 k( 132) = ( 0.3253677 0.3253677 0.6507353), wk = 0.0023529 k( 133) = ( 0.3198529 0.3198529 0.6397059), wk = 0.0023529 k( 134) = ( 0.3143382 0.3143382 0.6286765), wk = 0.0023529 k( 135) = ( 0.3088235 0.3088235 0.6176471), wk = 0.0023529 k( 136) = ( 0.3033088 0.3033088 0.6066177), wk = 0.0023529 k( 137) = ( 0.2977941 0.2977941 0.5955882), wk = 0.0023529 k( 138) = ( 0.2922794 0.2922794 0.5845588), wk = 0.0023529 k( 139) = ( 0.2867647 0.2867647 0.5735294), wk = 0.0023529 k( 140) = ( 0.2812500 0.2812500 0.5625000), wk = 0.0023529 k( 141) = ( 0.2757353 0.2757353 0.5514706), wk = 0.0023529 k( 142) = ( 0.2702206 0.2702206 0.5404412), wk = 0.0023529 k( 143) = ( 0.2647059 0.2647059 0.5294118), wk = 0.0023529 k( 144) = ( 0.2591912 0.2591912 0.5183823), wk = 0.0023529 k( 145) = ( 0.2536765 0.2536765 0.5073529), wk = 0.0023529 k( 146) = ( 0.2481618 0.2481618 0.4963235), wk = 0.0023529 k( 147) = ( 0.2426471 0.2426471 0.4852941), wk = 0.0023529 k( 148) = ( 0.2371323 0.2371323 0.4742647), wk = 0.0023529 k( 149) = ( 0.2316177 0.2316177 0.4632353), wk = 0.0023529 k( 150) = ( 0.2261029 0.2261029 0.4522059), wk = 0.0023529 k( 151) = ( 0.2205882 0.2205882 0.4411765), wk = 0.0023529 k( 152) = ( 0.2150735 0.2150735 0.4301471), wk = 0.0023529 k( 153) = ( 0.2095588 0.2095588 0.4191177), wk = 0.0023529 k( 154) = ( 0.2040441 0.2040441 0.4080882), wk = 0.0023529 k( 155) = ( 0.1985294 0.1985294 0.3970588), wk = 0.0023529 k( 156) = ( 0.1930147 0.1930147 0.3860294), wk = 0.0023529 k( 157) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0023529 k( 158) = ( 0.1819853 0.1819853 0.3639706), wk = 0.0023529 k( 159) = ( 0.1764706 0.1764706 0.3529412), wk = 0.0023529 k( 160) = ( 0.1709559 0.1709559 0.3419118), wk = 0.0023529 k( 161) = ( 0.1654412 0.1654412 0.3308823), wk = 0.0023529 k( 162) = ( 0.1599265 0.1599265 0.3198529), wk = 0.0023529 k( 163) = ( 0.1544118 0.1544118 0.3088235), wk = 0.0023529 k( 164) = ( 0.1488971 0.1488971 0.2977941), wk = 0.0023529 k( 165) = ( 0.1433823 0.1433823 0.2867647), wk = 0.0023529 k( 166) = ( 0.1378677 0.1378677 0.2757353), wk = 0.0023529 k( 167) = ( 0.1323529 0.1323529 0.2647059), wk = 0.0023529 k( 168) = ( 0.1268382 0.1268382 0.2536765), wk = 0.0023529 k( 169) = ( 0.1213235 0.1213235 0.2426471), wk = 0.0023529 k( 170) = ( 0.1158088 0.1158088 0.2316177), wk = 0.0023529 k( 171) = ( 0.1102941 0.1102941 0.2205882), wk = 0.0023529 k( 172) = ( 0.1047794 0.1047794 0.2095588), wk = 0.0023529 k( 173) = ( 0.0992647 0.0992647 0.1985294), wk = 0.0023529 k( 174) = ( 0.0937500 0.0937500 0.1875000), wk = 0.0023529 k( 175) = ( 0.0882353 0.0882353 0.1764706), wk = 0.0023529 k( 176) = ( 0.0827206 0.0827206 0.1654412), wk = 0.0023529 k( 177) = ( 0.0772059 0.0772059 0.1544118), wk = 0.0023529 k( 178) = ( 0.0716912 0.0716912 0.1433823), wk = 0.0023529 k( 179) = ( 0.0661765 0.0661765 0.1323529), wk = 0.0023529 k( 180) = ( 0.0606618 0.0606618 0.1213235), wk = 0.0023529 k( 181) = ( 0.0551471 0.0551471 0.1102941), wk = 0.0023529 k( 182) = ( 0.0496323 0.0496324 0.0992647), wk = 0.0023529 k( 183) = ( 0.0441177 0.0441177 0.0882353), wk = 0.0023529 k( 184) = ( 0.0386029 0.0386029 0.0772059), wk = 0.0023529 k( 185) = ( 0.0330882 0.0330882 0.0661765), wk = 0.0023529 k( 186) = ( 0.0275735 0.0275735 0.0551471), wk = 0.0023529 k( 187) = ( 0.0220588 0.0220588 0.0441177), wk = 0.0023529 k( 188) = ( 0.0165441 0.0165441 0.0330882), wk = 0.0023529 k( 189) = ( 0.0110294 0.0110294 0.0220588), wk = 0.0023529 k( 190) = ( 0.0055147 0.0055147 0.0110294), wk = 0.0023529 k( 191) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023529 k( 192) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023529 k( 193) = ( 0.0089286 0.0089286 0.0089286), wk = 0.0023529 k( 194) = ( 0.0178571 0.0178571 0.0178571), wk = 0.0023529 k( 195) = ( 0.0267857 0.0267857 0.0267857), wk = 0.0023529 k( 196) = ( 0.0357143 0.0357143 0.0357143), wk = 0.0023529 k( 197) = ( 0.0446429 0.0446429 0.0446429), wk = 0.0023529 k( 198) = ( 0.0535714 0.0535714 0.0535714), wk = 0.0023529 k( 199) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0023529 k( 200) = ( 0.0714286 0.0714286 0.0714286), wk = 0.0023529 k( 201) = ( 0.0803571 0.0803571 0.0803571), wk = 0.0023529 k( 202) = ( 0.0892857 0.0892857 0.0892857), wk = 0.0023529 k( 203) = ( 0.0982143 0.0982143 0.0982143), wk = 0.0023529 k( 204) = ( 0.1071429 0.1071429 0.1071429), wk = 0.0023529 k( 205) = ( 0.1160714 0.1160714 0.1160714), wk = 0.0023529 k( 206) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0023529 k( 207) = ( 0.1339286 0.1339286 0.1339286), wk = 0.0023529 k( 208) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0023529 k( 209) = ( 0.1517857 0.1517857 0.1517857), wk = 0.0023529 k( 210) = ( 0.1607143 0.1607143 0.1607143), wk = 0.0023529 k( 211) = ( 0.1696429 0.1696429 0.1696429), wk = 0.0023529 k( 212) = ( 0.1785714 0.1785714 0.1785714), wk = 0.0023529 k( 213) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0023529 k( 214) = ( 0.1964286 0.1964286 0.1964286), wk = 0.0023529 k( 215) = ( 0.2053571 0.2053571 0.2053571), wk = 0.0023529 k( 216) = ( 0.2142857 0.2142857 0.2142857), wk = 0.0023529 k( 217) = ( 0.2232143 0.2232143 0.2232143), wk = 0.0023529 k( 218) = ( 0.2321429 0.2321429 0.2321429), wk = 0.0023529 k( 219) = ( 0.2410714 0.2410714 0.2410714), wk = 0.0023529 k( 220) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0023529 k( 221) = ( 0.2589286 0.2589286 0.2589286), wk = 0.0023529 k( 222) = ( 0.2678571 0.2678571 0.2678571), wk = 0.0023529 k( 223) = ( 0.2767857 0.2767857 0.2767857), wk = 0.0023529 k( 224) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0023529 k( 225) = ( 0.2946429 0.2946429 0.2946429), wk = 0.0023529 k( 226) = ( 0.3035714 0.3035714 0.3035714), wk = 0.0023529 k( 227) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0023529 k( 228) = ( 0.3214286 0.3214286 0.3214286), wk = 0.0023529 k( 229) = ( 0.3303571 0.3303571 0.3303571), wk = 0.0023529 k( 230) = ( 0.3392857 0.3392857 0.3392857), wk = 0.0023529 k( 231) = ( 0.3482143 0.3482143 0.3482143), wk = 0.0023529 k( 232) = ( 0.3571429 0.3571429 0.3571429), wk = 0.0023529 k( 233) = ( 0.3660714 0.3660714 0.3660714), wk = 0.0023529 k( 234) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0023529 k( 235) = ( 0.3839286 0.3839286 0.3839286), wk = 0.0023529 k( 236) = ( 0.3928571 0.3928571 0.3928571), wk = 0.0023529 k( 237) = ( 0.4017857 0.4017857 0.4017857), wk = 0.0023529 k( 238) = ( 0.4107143 0.4107143 0.4107143), wk = 0.0023529 k( 239) = ( 0.4196429 0.4196429 0.4196429), wk = 0.0023529 k( 240) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0023529 k( 241) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0023529 k( 242) = ( 0.4464286 0.4464286 0.4464286), wk = 0.0023529 k( 243) = ( 0.4553571 0.4553571 0.4553571), wk = 0.0023529 k( 244) = ( 0.4642857 0.4642857 0.4642857), wk = 0.0023529 k( 245) = ( 0.4732143 0.4732143 0.4732143), wk = 0.0023529 k( 246) = ( 0.4821429 0.4821429 0.4821429), wk = 0.0023529 k( 247) = ( 0.4910714 0.4910714 0.4910714), wk = 0.0023529 k( 248) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0023529 k( 249) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0023529 k( 250) = ( 0.5031250 0.4937500 0.5031250), wk = 0.0023529 k( 251) = ( 0.5062500 0.4875000 0.5062500), wk = 0.0023529 k( 252) = ( 0.5093750 0.4812500 0.5093750), wk = 0.0023529 k( 253) = ( 0.5125000 0.4750000 0.5125000), wk = 0.0023529 k( 254) = ( 0.5156250 0.4687500 0.5156250), wk = 0.0023529 k( 255) = ( 0.5187500 0.4625000 0.5187500), wk = 0.0023529 k( 256) = ( 0.5218750 0.4562500 0.5218750), wk = 0.0023529 k( 257) = ( 0.5250000 0.4500000 0.5250000), wk = 0.0023529 k( 258) = ( 0.5281250 0.4437500 0.5281250), wk = 0.0023529 k( 259) = ( 0.5312500 0.4375000 0.5312500), wk = 0.0023529 k( 260) = ( 0.5343750 0.4312500 0.5343750), wk = 0.0023529 k( 261) = ( 0.5375000 0.4250000 0.5375000), wk = 0.0023529 k( 262) = ( 0.5406250 0.4187500 0.5406250), wk = 0.0023529 k( 263) = ( 0.5437500 0.4125000 0.5437500), wk = 0.0023529 k( 264) = ( 0.5468750 0.4062500 0.5468750), wk = 0.0023529 k( 265) = ( 0.5500000 0.4000000 0.5500000), wk = 0.0023529 k( 266) = ( 0.5531250 0.3937500 0.5531250), wk = 0.0023529 k( 267) = ( 0.5562500 0.3875000 0.5562500), wk = 0.0023529 k( 268) = ( 0.5593750 0.3812500 0.5593750), wk = 0.0023529 k( 269) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0023529 k( 270) = ( 0.5656250 0.3687500 0.5656250), wk = 0.0023529 k( 271) = ( 0.5687500 0.3625000 0.5687500), wk = 0.0023529 k( 272) = ( 0.5718750 0.3562500 0.5718750), wk = 0.0023529 k( 273) = ( 0.5750000 0.3500000 0.5750000), wk = 0.0023529 k( 274) = ( 0.5781250 0.3437500 0.5781250), wk = 0.0023529 k( 275) = ( 0.5812500 0.3375000 0.5812500), wk = 0.0023529 k( 276) = ( 0.5843750 0.3312500 0.5843750), wk = 0.0023529 k( 277) = ( 0.5875000 0.3250000 0.5875000), wk = 0.0023529 k( 278) = ( 0.5906250 0.3187500 0.5906250), wk = 0.0023529 k( 279) = ( 0.5937500 0.3125000 0.5937500), wk = 0.0023529 k( 280) = ( 0.5968750 0.3062500 0.5968750), wk = 0.0023529 k( 281) = ( 0.6000000 0.3000000 0.6000000), wk = 0.0023529 k( 282) = ( 0.6031250 0.2937500 0.6031250), wk = 0.0023529 k( 283) = ( 0.6062500 0.2875000 0.6062500), wk = 0.0023529 k( 284) = ( 0.6093750 0.2812500 0.6093750), wk = 0.0023529 k( 285) = ( 0.6125000 0.2750000 0.6125000), wk = 0.0023529 k( 286) = ( 0.6156250 0.2687500 0.6156250), wk = 0.0023529 k( 287) = ( 0.6187500 0.2625000 0.6187500), wk = 0.0023529 k( 288) = ( 0.6218750 0.2562500 0.6218750), wk = 0.0023529 k( 289) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0023529 k( 290) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0023529 k( 291) = ( 0.6195652 0.2500000 0.6304348), wk = 0.0023529 k( 292) = ( 0.6141304 0.2500000 0.6358696), wk = 0.0023529 k( 293) = ( 0.6086957 0.2500000 0.6413043), wk = 0.0023529 k( 294) = ( 0.6032609 0.2500000 0.6467391), wk = 0.0023529 k( 295) = ( 0.5978261 0.2500000 0.6521739), wk = 0.0023529 k( 296) = ( 0.5923913 0.2500000 0.6576087), wk = 0.0023529 k( 297) = ( 0.5869565 0.2500000 0.6630435), wk = 0.0023529 k( 298) = ( 0.5815217 0.2500000 0.6684783), wk = 0.0023529 k( 299) = ( 0.5760870 0.2500000 0.6739130), wk = 0.0023529 k( 300) = ( 0.5706522 0.2500000 0.6793478), wk = 0.0023529 k( 301) = ( 0.5652174 0.2500000 0.6847826), wk = 0.0023529 k( 302) = ( 0.5597826 0.2500000 0.6902174), wk = 0.0023529 k( 303) = ( 0.5543478 0.2500000 0.6956522), wk = 0.0023529 k( 304) = ( 0.5489130 0.2500000 0.7010870), wk = 0.0023529 k( 305) = ( 0.5434783 0.2500000 0.7065217), wk = 0.0023529 k( 306) = ( 0.5380435 0.2500000 0.7119565), wk = 0.0023529 k( 307) = ( 0.5326087 0.2500000 0.7173913), wk = 0.0023529 k( 308) = ( 0.5271739 0.2500000 0.7228261), wk = 0.0023529 k( 309) = ( 0.5217391 0.2500000 0.7282609), wk = 0.0023529 k( 310) = ( 0.5163043 0.2500000 0.7336957), wk = 0.0023529 k( 311) = ( 0.5108696 0.2500000 0.7391304), wk = 0.0023529 k( 312) = ( 0.5054348 0.2500000 0.7445652), wk = 0.0023529 k( 313) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0023529 k( 314) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0023529 k( 315) = ( 0.5000000 0.2554348 0.7445652), wk = 0.0023529 k( 316) = ( 0.5000000 0.2608696 0.7391304), wk = 0.0023529 k( 317) = ( 0.5000000 0.2663044 0.7336957), wk = 0.0023529 k( 318) = ( 0.5000000 0.2717391 0.7282609), wk = 0.0023529 k( 319) = ( 0.5000000 0.2771739 0.7228261), wk = 0.0023529 k( 320) = ( 0.5000000 0.2826087 0.7173913), wk = 0.0023529 k( 321) = ( 0.5000000 0.2880435 0.7119565), wk = 0.0023529 k( 322) = ( 0.5000000 0.2934783 0.7065217), wk = 0.0023529 k( 323) = ( 0.5000000 0.2989130 0.7010870), wk = 0.0023529 k( 324) = ( 0.5000000 0.3043478 0.6956522), wk = 0.0023529 k( 325) = ( 0.5000000 0.3097826 0.6902174), wk = 0.0023529 k( 326) = ( 0.5000000 0.3152174 0.6847826), wk = 0.0023529 k( 327) = ( 0.5000000 0.3206522 0.6793478), wk = 0.0023529 k( 328) = ( 0.5000000 0.3260870 0.6739130), wk = 0.0023529 k( 329) = ( 0.5000000 0.3315217 0.6684783), wk = 0.0023529 k( 330) = ( 0.5000000 0.3369565 0.6630435), wk = 0.0023529 k( 331) = ( 0.5000000 0.3423913 0.6576087), wk = 0.0023529 k( 332) = ( 0.5000000 0.3478261 0.6521739), wk = 0.0023529 k( 333) = ( 0.5000000 0.3532609 0.6467391), wk = 0.0023529 k( 334) = ( 0.5000000 0.3586957 0.6413044), wk = 0.0023529 k( 335) = ( 0.5000000 0.3641304 0.6358696), wk = 0.0023529 k( 336) = ( 0.5000000 0.3695652 0.6304348), wk = 0.0023529 k( 337) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0023529 k( 338) = ( 0.5000000 0.3804348 0.6195652), wk = 0.0023529 k( 339) = ( 0.5000000 0.3858696 0.6141304), wk = 0.0023529 k( 340) = ( 0.5000000 0.3913044 0.6086957), wk = 0.0023529 k( 341) = ( 0.5000000 0.3967391 0.6032609), wk = 0.0023529 k( 342) = ( 0.5000000 0.4021739 0.5978261), wk = 0.0023529 k( 343) = ( 0.5000000 0.4076087 0.5923913), wk = 0.0023529 k( 344) = ( 0.5000000 0.4130435 0.5869565), wk = 0.0023529 k( 345) = ( 0.5000000 0.4184783 0.5815217), wk = 0.0023529 k( 346) = ( 0.5000000 0.4239130 0.5760870), wk = 0.0023529 k( 347) = ( 0.5000000 0.4293478 0.5706522), wk = 0.0023529 k( 348) = ( 0.5000000 0.4347826 0.5652174), wk = 0.0023529 k( 349) = ( 0.5000000 0.4402174 0.5597826), wk = 0.0023529 k( 350) = ( 0.5000000 0.4456522 0.5543478), wk = 0.0023529 k( 351) = ( 0.5000000 0.4510870 0.5489130), wk = 0.0023529 k( 352) = ( 0.5000000 0.4565217 0.5434783), wk = 0.0023529 k( 353) = ( 0.5000000 0.4619565 0.5380435), wk = 0.0023529 k( 354) = ( 0.5000000 0.4673913 0.5326087), wk = 0.0023529 k( 355) = ( 0.5000000 0.4728261 0.5271739), wk = 0.0023529 k( 356) = ( 0.5000000 0.4782609 0.5217391), wk = 0.0023529 k( 357) = ( 0.5000000 0.4836956 0.5163044), wk = 0.0023529 k( 358) = ( 0.5000000 0.4891304 0.5108696), wk = 0.0023529 k( 359) = ( 0.5000000 0.4945652 0.5054348), wk = 0.0023529 k( 360) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0023529 k( 361) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0023529 k( 362) = ( 0.4968750 0.4968750 0.5062500), wk = 0.0023529 k( 363) = ( 0.4937500 0.4937500 0.5125000), wk = 0.0023529 k( 364) = ( 0.4906250 0.4906250 0.5187500), wk = 0.0023529 k( 365) = ( 0.4875000 0.4875000 0.5250000), wk = 0.0023529 k( 366) = ( 0.4843750 0.4843750 0.5312500), wk = 0.0023529 k( 367) = ( 0.4812500 0.4812500 0.5375000), wk = 0.0023529 k( 368) = ( 0.4781250 0.4781250 0.5437500), wk = 0.0023529 k( 369) = ( 0.4750000 0.4750000 0.5500000), wk = 0.0023529 k( 370) = ( 0.4718750 0.4718750 0.5562500), wk = 0.0023529 k( 371) = ( 0.4687500 0.4687500 0.5625000), wk = 0.0023529 k( 372) = ( 0.4656250 0.4656250 0.5687500), wk = 0.0023529 k( 373) = ( 0.4625000 0.4625000 0.5750000), wk = 0.0023529 k( 374) = ( 0.4593750 0.4593750 0.5812500), wk = 0.0023529 k( 375) = ( 0.4562500 0.4562500 0.5875000), wk = 0.0023529 k( 376) = ( 0.4531250 0.4531250 0.5937500), wk = 0.0023529 k( 377) = ( 0.4500000 0.4500000 0.6000000), wk = 0.0023529 k( 378) = ( 0.4468750 0.4468750 0.6062500), wk = 0.0023529 k( 379) = ( 0.4437500 0.4437500 0.6125000), wk = 0.0023529 k( 380) = ( 0.4406250 0.4406250 0.6187500), wk = 0.0023529 k( 381) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0023529 k( 382) = ( 0.4343750 0.4343750 0.6312500), wk = 0.0023529 k( 383) = ( 0.4312500 0.4312500 0.6375000), wk = 0.0023529 k( 384) = ( 0.4281250 0.4281250 0.6437500), wk = 0.0023529 k( 385) = ( 0.4250000 0.4250000 0.6500000), wk = 0.0023529 k( 386) = ( 0.4218750 0.4218750 0.6562500), wk = 0.0023529 k( 387) = ( 0.4187500 0.4187500 0.6625000), wk = 0.0023529 k( 388) = ( 0.4156250 0.4156250 0.6687500), wk = 0.0023529 k( 389) = ( 0.4125000 0.4125000 0.6750000), wk = 0.0023529 k( 390) = ( 0.4093750 0.4093750 0.6812500), wk = 0.0023529 k( 391) = ( 0.4062500 0.4062500 0.6875000), wk = 0.0023529 k( 392) = ( 0.4031250 0.4031250 0.6937500), wk = 0.0023529 k( 393) = ( 0.4000000 0.4000000 0.7000000), wk = 0.0023529 k( 394) = ( 0.3968750 0.3968750 0.7062500), wk = 0.0023529 k( 395) = ( 0.3937500 0.3937500 0.7125000), wk = 0.0023529 k( 396) = ( 0.3906250 0.3906250 0.7187500), wk = 0.0023529 k( 397) = ( 0.3875000 0.3875000 0.7250000), wk = 0.0023529 k( 398) = ( 0.3843750 0.3843750 0.7312500), wk = 0.0023529 k( 399) = ( 0.3812500 0.3812500 0.7375000), wk = 0.0023529 k( 400) = ( 0.3781250 0.3781250 0.7437500), wk = 0.0023529 k( 401) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0023529 k( 402) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0023529 k( 403) = ( 0.6195652 0.2391304 0.6195652), wk = 0.0023529 k( 404) = ( 0.6141304 0.2282609 0.6141304), wk = 0.0023529 k( 405) = ( 0.6086957 0.2173913 0.6086957), wk = 0.0023529 k( 406) = ( 0.6032609 0.2065217 0.6032609), wk = 0.0023529 k( 407) = ( 0.5978261 0.1956522 0.5978261), wk = 0.0023529 k( 408) = ( 0.5923913 0.1847826 0.5923913), wk = 0.0023529 k( 409) = ( 0.5869565 0.1739130 0.5869565), wk = 0.0023529 k( 410) = ( 0.5815217 0.1630435 0.5815217), wk = 0.0023529 k( 411) = ( 0.5760870 0.1521739 0.5760870), wk = 0.0023529 k( 412) = ( 0.5706522 0.1413044 0.5706522), wk = 0.0023529 k( 413) = ( 0.5652174 0.1304348 0.5652174), wk = 0.0023529 k( 414) = ( 0.5597826 0.1195652 0.5597826), wk = 0.0023529 k( 415) = ( 0.5543478 0.1086957 0.5543478), wk = 0.0023529 k( 416) = ( 0.5489130 0.0978261 0.5489130), wk = 0.0023529 k( 417) = ( 0.5434783 0.0869565 0.5434783), wk = 0.0023529 k( 418) = ( 0.5380435 0.0760870 0.5380435), wk = 0.0023529 k( 419) = ( 0.5326087 0.0652174 0.5326087), wk = 0.0023529 k( 420) = ( 0.5271739 0.0543478 0.5271739), wk = 0.0023529 k( 421) = ( 0.5217391 0.0434783 0.5217391), wk = 0.0023529 k( 422) = ( 0.5163043 0.0326087 0.5163044), wk = 0.0023529 k( 423) = ( 0.5108696 0.0217391 0.5108696), wk = 0.0023529 k( 424) = ( 0.5054348 0.0108696 0.5054348), wk = 0.0023529 k( 425) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0023529 Dense grid: 19747 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 8657 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 56, 24) NL pseudopotentials 0.02 Mb ( 28, 48) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.00 Mb ( 550) G-vector shells 0.00 Mb ( 170) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 56, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.04 Mb ( 48, 2, 24) Check: negative/imaginary core charge= -0.000004 0.000000 The potential is recalculated from file : ./CaO.save/charge-density.dat Starting wfc are 24 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.4 secs Computing kpt #: 2 total cpu time spent up to now is 3.5 secs Computing kpt #: 3 total cpu time spent up to now is 3.7 secs Computing kpt #: 4 total cpu time spent up to now is 3.8 secs Computing kpt #: 5 total cpu time spent up to now is 4.0 secs Computing kpt #: 6 total cpu time spent up to now is 4.1 secs Computing kpt #: 7 total cpu time spent up to now is 4.3 secs Computing kpt #: 8 total cpu time spent up to now is 4.4 secs Computing kpt #: 9 total cpu time spent up to now is 4.5 secs Computing kpt #: 10 total cpu time spent up to now is 4.7 secs Computing kpt #: 11 total cpu time spent up to now is 4.8 secs Computing kpt #: 12 total cpu time spent up to now is 4.9 secs Computing kpt #: 13 total cpu time spent up to now is 5.1 secs Computing kpt #: 14 total cpu time spent up to now is 5.2 secs Computing kpt #: 15 total cpu time spent up to now is 5.3 secs Computing kpt #: 16 total cpu time spent up to now is 5.5 secs Computing kpt #: 17 total cpu time spent up to now is 5.7 secs Computing kpt #: 18 total cpu time spent up to now is 5.8 secs Computing kpt #: 19 total cpu time spent up to now is 6.0 secs Computing kpt #: 20 total cpu time spent up to now is 6.1 secs Computing kpt #: 21 total cpu time spent up to now is 6.2 secs Computing kpt #: 22 total cpu time spent up to now is 6.3 secs Computing kpt #: 23 total cpu time spent up to now is 6.5 secs Computing kpt #: 24 total cpu time spent up to now is 6.6 secs Computing kpt #: 25 total cpu time spent up to now is 6.7 secs Computing kpt #: 26 total cpu time spent up to now is 6.9 secs Computing kpt #: 27 total cpu time spent up to now is 7.0 secs Computing kpt #: 28 total cpu time spent up to now is 7.1 secs Computing kpt #: 29 total cpu time spent up to now is 7.3 secs Computing kpt #: 30 total cpu time spent up to now is 7.4 secs Computing kpt #: 31 total cpu time spent up to now is 7.5 secs Computing kpt #: 32 total cpu time spent up to now is 7.7 secs Computing kpt #: 33 total cpu time spent up to now is 7.8 secs Computing kpt #: 34 total cpu time spent up to now is 7.9 secs Computing kpt #: 35 total cpu time spent up to now is 8.1 secs Computing kpt #: 36 total cpu time spent up to now is 8.2 secs Computing kpt #: 37 total cpu time spent up to now is 8.4 secs Computing kpt #: 38 total cpu time spent up to now is 8.6 secs Computing kpt #: 39 total cpu time spent up to now is 8.7 secs Computing kpt #: 40 total cpu time spent up to now is 9.0 secs Computing kpt #: 41 total cpu time spent up to now is 9.2 secs Computing kpt #: 42 total cpu time spent up to now is 9.4 secs Computing kpt #: 43 total cpu time spent up to now is 9.5 secs Computing kpt #: 44 total cpu time spent up to now is 9.7 secs Computing kpt #: 45 total cpu time spent up to now is 10.0 secs Computing kpt #: 46 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 10.4 secs Computing kpt #: 47 total cpu time spent up to now is 10.6 secs Computing kpt #: 48 total cpu time spent up to now is 10.9 secs Computing kpt #: 49 total cpu time spent up to now is 11.1 secs Computing kpt #: 50 total cpu time spent up to now is 11.3 secs Computing kpt #: 51 total cpu time spent up to now is 11.6 secs Computing kpt #: 52 total cpu time spent up to now is 11.7 secs Computing kpt #: 53 total cpu time spent up to now is 11.9 secs Computing kpt #: 54 total cpu time spent up to now is 12.2 secs Computing kpt #: 55 total cpu time spent up to now is 12.5 secs Computing kpt #: 56 total cpu time spent up to now is 12.7 secs Computing kpt #: 57 total cpu time spent up to now is 13.0 secs Computing kpt #: 58 total cpu time spent up to now is 13.2 secs Computing kpt #: 59 total cpu time spent up to now is 13.4 secs Computing kpt #: 60 total cpu time spent up to now is 13.6 secs Computing kpt #: 61 total cpu time spent up to now is 13.8 secs Computing kpt #: 62 total cpu time spent up to now is 13.9 secs Computing kpt #: 63 total cpu time spent up to now is 14.1 secs Computing kpt #: 64 total cpu time spent up to now is 14.3 secs Computing kpt #: 65 total cpu time spent up to now is 14.5 secs Computing kpt #: 66 total cpu time spent up to now is 14.7 secs Computing kpt #: 67 total cpu time spent up to now is 14.9 secs Computing kpt #: 68 total cpu time spent up to now is 15.1 secs Computing kpt #: 69 total cpu time spent up to now is 15.3 secs Computing kpt #: 70 total cpu time spent up to now is 15.5 secs Computing kpt #: 71 total cpu time spent up to now is 15.7 secs Computing kpt #: 72 total cpu time spent up to now is 15.9 secs Computing kpt #: 73 total cpu time spent up to now is 16.1 secs Computing kpt #: 74 total cpu time spent up to now is 16.3 secs Computing kpt #: 75 total cpu time spent up to now is 16.4 secs Computing kpt #: 76 total cpu time spent up to now is 16.6 secs Computing kpt #: 77 total cpu time spent up to now is 16.8 secs Computing kpt #: 78 total cpu time spent up to now is 16.9 secs Computing kpt #: 79 total cpu time spent up to now is 17.1 secs Computing kpt #: 80 total cpu time spent up to now is 17.2 secs Computing kpt #: 81 total cpu time spent up to now is 17.4 secs Computing kpt #: 82 total cpu time spent up to now is 17.5 secs Computing kpt #: 83 total cpu time spent up to now is 17.7 secs Computing kpt #: 84 total cpu time spent up to now is 17.8 secs Computing kpt #: 85 total cpu time spent up to now is 18.0 secs Computing kpt #: 86 total cpu time spent up to now is 18.3 secs Computing kpt #: 87 total cpu time spent up to now is 18.5 secs Computing kpt #: 88 total cpu time spent up to now is 18.7 secs Computing kpt #: 89 total cpu time spent up to now is 18.9 secs Computing kpt #: 90 total cpu time spent up to now is 19.1 secs Computing kpt #: 91 total cpu time spent up to now is 19.4 secs Computing kpt #: 92 total cpu time spent up to now is 19.7 secs Computing kpt #: 93 total cpu time spent up to now is 19.9 secs Computing kpt #: 94 total cpu time spent up to now is 20.1 secs Computing kpt #: 95 total cpu time spent up to now is 20.3 secs Computing kpt #: 96 total cpu time spent up to now is 20.5 secs Computing kpt #: 97 total cpu time spent up to now is 20.6 secs Computing kpt #: 98 total cpu time spent up to now is 20.8 secs Computing kpt #: 99 total cpu time spent up to now is 21.0 secs Computing kpt #: 100 total cpu time spent up to now is 21.2 secs Computing kpt #: 101 total cpu time spent up to now is 21.4 secs Computing kpt #: 102 total cpu time spent up to now is 21.6 secs Computing kpt #: 103 total cpu time spent up to now is 21.8 secs Computing kpt #: 104 total cpu time spent up to now is 22.0 secs Computing kpt #: 105 total cpu time spent up to now is 22.2 secs Computing kpt #: 106 total cpu time spent up to now is 22.4 secs Computing kpt #: 107 total cpu time spent up to now is 22.6 secs Computing kpt #: 108 total cpu time spent up to now is 22.8 secs Computing kpt #: 109 total cpu time spent up to now is 23.0 secs Computing kpt #: 110 total cpu time spent up to now is 23.2 secs Computing kpt #: 111 total cpu time spent up to now is 23.3 secs Computing kpt #: 112 total cpu time spent up to now is 23.5 secs Computing kpt #: 113 total cpu time spent up to now is 23.7 secs Computing kpt #: 114 total cpu time spent up to now is 23.9 secs Computing kpt #: 115 total cpu time spent up to now is 24.0 secs Computing kpt #: 116 total cpu time spent up to now is 24.2 secs Computing kpt #: 117 total cpu time spent up to now is 24.4 secs Computing kpt #: 118 total cpu time spent up to now is 24.6 secs Computing kpt #: 119 total cpu time spent up to now is 24.7 secs Computing kpt #: 120 total cpu time spent up to now is 24.9 secs Computing kpt #: 121 total cpu time spent up to now is 25.1 secs Computing kpt #: 122 total cpu time spent up to now is 25.3 secs Computing kpt #: 123 total cpu time spent up to now is 25.5 secs Computing kpt #: 124 total cpu time spent up to now is 25.6 secs Computing kpt #: 125 total cpu time spent up to now is 25.8 secs Computing kpt #: 126 total cpu time spent up to now is 26.0 secs Computing kpt #: 127 total cpu time spent up to now is 26.1 secs Computing kpt #: 128 total cpu time spent up to now is 26.3 secs Computing kpt #: 129 total cpu time spent up to now is 26.5 secs Computing kpt #: 130 total cpu time spent up to now is 26.7 secs Computing kpt #: 131 total cpu time spent up to now is 26.8 secs Computing kpt #: 132 total cpu time spent up to now is 27.0 secs Computing kpt #: 133 total cpu time spent up to now is 27.2 secs Computing kpt #: 134 total cpu time spent up to now is 27.3 secs Computing kpt #: 135 total cpu time spent up to now is 27.5 secs Computing kpt #: 136 total cpu time spent up to now is 27.6 secs Computing kpt #: 137 total cpu time spent up to now is 27.8 secs Computing kpt #: 138 total cpu time spent up to now is 27.9 secs Computing kpt #: 139 total cpu time spent up to now is 28.1 secs Computing kpt #: 140 total cpu time spent up to now is 28.2 secs Computing kpt #: 141 total cpu time spent up to now is 28.4 secs Computing kpt #: 142 total cpu time spent up to now is 28.5 secs Computing kpt #: 143 total cpu time spent up to now is 28.7 secs Computing kpt #: 144 total cpu time spent up to now is 28.8 secs Computing kpt #: 145 total cpu time spent up to now is 28.9 secs Computing kpt #: 146 total cpu time spent up to now is 29.1 secs Computing kpt #: 147 total cpu time spent up to now is 29.2 secs Computing kpt #: 148 total cpu time spent up to now is 29.3 secs Computing kpt #: 149 total cpu time spent up to now is 29.5 secs Computing kpt #: 150 total cpu time spent up to now is 29.6 secs Computing kpt #: 151 total cpu time spent up to now is 29.8 secs Computing kpt #: 152 total cpu time spent up to now is 29.9 secs Computing kpt #: 153 total cpu time spent up to now is 30.0 secs Computing kpt #: 154 total cpu time spent up to now is 30.2 secs Computing kpt #: 155 total cpu time spent up to now is 30.3 secs Computing kpt #: 156 total cpu time spent up to now is 30.4 secs Computing kpt #: 157 total cpu time spent up to now is 30.6 secs Computing kpt #: 158 total cpu time spent up to now is 30.7 secs Computing kpt #: 159 total cpu time spent up to now is 30.8 secs Computing kpt #: 160 total cpu time spent up to now is 31.0 secs Computing kpt #: 161 total cpu time spent up to now is 31.1 secs Computing kpt #: 162 total cpu time spent up to now is 31.2 secs Computing kpt #: 163 total cpu time spent up to now is 31.3 secs Computing kpt #: 164 total cpu time spent up to now is 31.5 secs Computing kpt #: 165 total cpu time spent up to now is 31.6 secs Computing kpt #: 166 total cpu time spent up to now is 31.7 secs Computing kpt #: 167 total cpu time spent up to now is 31.8 secs Computing kpt #: 168 total cpu time spent up to now is 32.0 secs Computing kpt #: 169 total cpu time spent up to now is 32.1 secs Computing kpt #: 170 total cpu time spent up to now is 32.2 secs Computing kpt #: 171 total cpu time spent up to now is 32.4 secs Computing kpt #: 172 total cpu time spent up to now is 32.5 secs Computing kpt #: 173 total cpu time spent up to now is 32.6 secs Computing kpt #: 174 total cpu time spent up to now is 32.7 secs Computing kpt #: 175 total cpu time spent up to now is 32.9 secs Computing kpt #: 176 total cpu time spent up to now is 33.0 secs Computing kpt #: 177 total cpu time spent up to now is 33.1 secs Computing kpt #: 178 total cpu time spent up to now is 33.2 secs Computing kpt #: 179 total cpu time spent up to now is 33.4 secs Computing kpt #: 180 total cpu time spent up to now is 33.5 secs Computing kpt #: 181 total cpu time spent up to now is 33.6 secs Computing kpt #: 182 total cpu time spent up to now is 33.8 secs Computing kpt #: 183 total cpu time spent up to now is 33.9 secs Computing kpt #: 184 total cpu time spent up to now is 34.0 secs Computing kpt #: 185 total cpu time spent up to now is 34.2 secs Computing kpt #: 186 total cpu time spent up to now is 34.3 secs Computing kpt #: 187 total cpu time spent up to now is 34.4 secs Computing kpt #: 188 total cpu time spent up to now is 34.6 secs Computing kpt #: 189 total cpu time spent up to now is 34.7 secs Computing kpt #: 190 total cpu time spent up to now is 34.8 secs Computing kpt #: 191 total cpu time spent up to now is 34.9 secs Computing kpt #: 192 total cpu time spent up to now is 35.0 secs Computing kpt #: 193 total cpu time spent up to now is 35.1 secs Computing kpt #: 194 total cpu time spent up to now is 35.3 secs Computing kpt #: 195 total cpu time spent up to now is 35.4 secs Computing kpt #: 196 total cpu time spent up to now is 35.5 secs Computing kpt #: 197 total cpu time spent up to now is 35.6 secs Computing kpt #: 198 total cpu time spent up to now is 36.0 secs Computing kpt #: 199 total cpu time spent up to now is 36.1 secs Computing kpt #: 200 total cpu time spent up to now is 36.2 secs Computing kpt #: 201 total cpu time spent up to now is 36.3 secs Computing kpt #: 202 total cpu time spent up to now is 36.5 secs Computing kpt #: 203 total cpu time spent up to now is 36.6 secs Computing kpt #: 204 total cpu time spent up to now is 36.7 secs Computing kpt #: 205 total cpu time spent up to now is 36.9 secs Computing kpt #: 206 total cpu time spent up to now is 37.0 secs Computing kpt #: 207 total cpu time spent up to now is 37.1 secs Computing kpt #: 208 total cpu time spent up to now is 37.3 secs Computing kpt #: 209 total cpu time spent up to now is 37.4 secs Computing kpt #: 210 total cpu time spent up to now is 37.5 secs Computing kpt #: 211 total cpu time spent up to now is 37.6 secs Computing kpt #: 212 total cpu time spent up to now is 37.8 secs Computing kpt #: 213 total cpu time spent up to now is 37.9 secs Computing kpt #: 214 total cpu time spent up to now is 38.0 secs Computing kpt #: 215 total cpu time spent up to now is 38.2 secs Computing kpt #: 216 total cpu time spent up to now is 38.3 secs Computing kpt #: 217 total cpu time spent up to now is 38.4 secs Computing kpt #: 218 total cpu time spent up to now is 38.5 secs Computing kpt #: 219 total cpu time spent up to now is 38.7 secs Computing kpt #: 220 total cpu time spent up to now is 38.8 secs Computing kpt #: 221 total cpu time spent up to now is 38.9 secs Computing kpt #: 222 total cpu time spent up to now is 39.1 secs Computing kpt #: 223 total cpu time spent up to now is 39.2 secs Computing kpt #: 224 total cpu time spent up to now is 39.3 secs Computing kpt #: 225 total cpu time spent up to now is 39.5 secs Computing kpt #: 226 total cpu time spent up to now is 39.6 secs Computing kpt #: 227 total cpu time spent up to now is 39.8 secs Computing kpt #: 228 total cpu time spent up to now is 39.9 secs Computing kpt #: 229 total cpu time spent up to now is 40.1 secs Computing kpt #: 230 total cpu time spent up to now is 40.2 secs Computing kpt #: 231 total cpu time spent up to now is 40.4 secs Computing kpt #: 232 total cpu time spent up to now is 40.5 secs Computing kpt #: 233 total cpu time spent up to now is 40.6 secs Computing kpt #: 234 total cpu time spent up to now is 40.8 secs Computing kpt #: 235 total cpu time spent up to now is 40.9 secs Computing kpt #: 236 total cpu time spent up to now is 41.1 secs Computing kpt #: 237 total cpu time spent up to now is 41.3 secs Computing kpt #: 238 total cpu time spent up to now is 41.4 secs Computing kpt #: 239 total cpu time spent up to now is 41.5 secs Computing kpt #: 240 total cpu time spent up to now is 41.7 secs Computing kpt #: 241 total cpu time spent up to now is 41.9 secs Computing kpt #: 242 total cpu time spent up to now is 42.0 secs Computing kpt #: 243 total cpu time spent up to now is 42.1 secs Computing kpt #: 244 total cpu time spent up to now is 42.3 secs Computing kpt #: 245 total cpu time spent up to now is 42.5 secs Computing kpt #: 246 total cpu time spent up to now is 42.6 secs Computing kpt #: 247 total cpu time spent up to now is 42.7 secs Computing kpt #: 248 total cpu time spent up to now is 42.9 secs Computing kpt #: 249 total cpu time spent up to now is 43.0 secs Computing kpt #: 250 total cpu time spent up to now is 43.2 secs Computing kpt #: 251 total cpu time spent up to now is 43.3 secs Computing kpt #: 252 total cpu time spent up to now is 43.4 secs Computing kpt #: 253 total cpu time spent up to now is 43.6 secs Computing kpt #: 254 total cpu time spent up to now is 43.7 secs Computing kpt #: 255 total cpu time spent up to now is 43.9 secs Computing kpt #: 256 total cpu time spent up to now is 44.0 secs Computing kpt #: 257 total cpu time spent up to now is 44.1 secs Computing kpt #: 258 total cpu time spent up to now is 44.3 secs Computing kpt #: 259 total cpu time spent up to now is 44.4 secs Computing kpt #: 260 total cpu time spent up to now is 44.5 secs Computing kpt #: 261 total cpu time spent up to now is 44.7 secs Computing kpt #: 262 total cpu time spent up to now is 44.8 secs Computing kpt #: 263 total cpu time spent up to now is 45.0 secs Computing kpt #: 264 total cpu time spent up to now is 45.1 secs Computing kpt #: 265 total cpu time spent up to now is 45.3 secs Computing kpt #: 266 total cpu time spent up to now is 45.4 secs Computing kpt #: 267 total cpu time spent up to now is 45.5 secs Computing kpt #: 268 total cpu time spent up to now is 45.7 secs Computing kpt #: 269 total cpu time spent up to now is 45.8 secs Computing kpt #: 270 total cpu time spent up to now is 46.0 secs Computing kpt #: 271 total cpu time spent up to now is 46.2 secs Computing kpt #: 272 total cpu time spent up to now is 46.3 secs Computing kpt #: 273 total cpu time spent up to now is 46.5 secs Computing kpt #: 274 total cpu time spent up to now is 46.7 secs Computing kpt #: 275 total cpu time spent up to now is 46.8 secs Computing kpt #: 276 total cpu time spent up to now is 47.0 secs Computing kpt #: 277 total cpu time spent up to now is 47.2 secs Computing kpt #: 278 total cpu time spent up to now is 47.3 secs Computing kpt #: 279 total cpu time spent up to now is 47.5 secs Computing kpt #: 280 total cpu time spent up to now is 47.7 secs Computing kpt #: 281 total cpu time spent up to now is 47.8 secs Computing kpt #: 282 total cpu time spent up to now is 48.0 secs Computing kpt #: 283 total cpu time spent up to now is 48.2 secs Computing kpt #: 284 total cpu time spent up to now is 48.4 secs Computing kpt #: 285 total cpu time spent up to now is 48.6 secs Computing kpt #: 286 total cpu time spent up to now is 48.8 secs Computing kpt #: 287 total cpu time spent up to now is 48.9 secs Computing kpt #: 288 total cpu time spent up to now is 49.1 secs Computing kpt #: 289 total cpu time spent up to now is 49.3 secs Computing kpt #: 290 total cpu time spent up to now is 49.5 secs Computing kpt #: 291 total cpu time spent up to now is 49.7 secs Computing kpt #: 292 total cpu time spent up to now is 49.9 secs Computing kpt #: 293 total cpu time spent up to now is 50.0 secs Computing kpt #: 294 total cpu time spent up to now is 50.2 secs Computing kpt #: 295 total cpu time spent up to now is 50.4 secs Computing kpt #: 296 total cpu time spent up to now is 50.6 secs Computing kpt #: 297 total cpu time spent up to now is 50.9 secs Computing kpt #: 298 total cpu time spent up to now is 51.0 secs Computing kpt #: 299 total cpu time spent up to now is 51.2 secs Computing kpt #: 300 total cpu time spent up to now is 51.4 secs Computing kpt #: 301 total cpu time spent up to now is 51.6 secs Computing kpt #: 302 total cpu time spent up to now is 51.8 secs Computing kpt #: 303 total cpu time spent up to now is 51.9 secs Computing kpt #: 304 total cpu time spent up to now is 52.2 secs Computing kpt #: 305 total cpu time spent up to now is 52.3 secs Computing kpt #: 306 total cpu time spent up to now is 52.5 secs Computing kpt #: 307 total cpu time spent up to now is 52.7 secs Computing kpt #: 308 total cpu time spent up to now is 52.9 secs Computing kpt #: 309 total cpu time spent up to now is 53.1 secs Computing kpt #: 310 total cpu time spent up to now is 53.2 secs Computing kpt #: 311 total cpu time spent up to now is 53.4 secs Computing kpt #: 312 total cpu time spent up to now is 53.6 secs Computing kpt #: 313 total cpu time spent up to now is 53.8 secs Computing kpt #: 314 total cpu time spent up to now is 54.0 secs Computing kpt #: 315 total cpu time spent up to now is 54.2 secs Computing kpt #: 316 total cpu time spent up to now is 54.4 secs Computing kpt #: 317 total cpu time spent up to now is 54.6 secs Computing kpt #: 318 total cpu time spent up to now is 54.7 secs Computing kpt #: 319 total cpu time spent up to now is 54.9 secs Computing kpt #: 320 total cpu time spent up to now is 55.1 secs Computing kpt #: 321 total cpu time spent up to now is 55.3 secs Computing kpt #: 322 total cpu time spent up to now is 55.5 secs Computing kpt #: 323 total cpu time spent up to now is 55.7 secs Computing kpt #: 324 total cpu time spent up to now is 55.9 secs Computing kpt #: 325 total cpu time spent up to now is 56.0 secs Computing kpt #: 326 total cpu time spent up to now is 56.2 secs Computing kpt #: 327 total cpu time spent up to now is 56.4 secs Computing kpt #: 328 total cpu time spent up to now is 56.6 secs Computing kpt #: 329 total cpu time spent up to now is 56.8 secs Computing kpt #: 330 total cpu time spent up to now is 57.0 secs Computing kpt #: 331 total cpu time spent up to now is 57.1 secs Computing kpt #: 332 total cpu time spent up to now is 57.3 secs Computing kpt #: 333 total cpu time spent up to now is 57.5 secs Computing kpt #: 334 total cpu time spent up to now is 57.7 secs Computing kpt #: 335 total cpu time spent up to now is 57.8 secs Computing kpt #: 336 total cpu time spent up to now is 58.0 secs Computing kpt #: 337 total cpu time spent up to now is 58.1 secs Computing kpt #: 338 total cpu time spent up to now is 58.2 secs Computing kpt #: 339 total cpu time spent up to now is 58.4 secs Computing kpt #: 340 total cpu time spent up to now is 58.5 secs Computing kpt #: 341 total cpu time spent up to now is 58.7 secs Computing kpt #: 342 total cpu time spent up to now is 58.8 secs Computing kpt #: 343 total cpu time spent up to now is 59.0 secs Computing kpt #: 344 total cpu time spent up to now is 59.1 secs Computing kpt #: 345 total cpu time spent up to now is 59.3 secs Computing kpt #: 346 total cpu time spent up to now is 59.4 secs Computing kpt #: 347 total cpu time spent up to now is 59.5 secs Computing kpt #: 348 total cpu time spent up to now is 59.7 secs Computing kpt #: 349 total cpu time spent up to now is 59.8 secs Computing kpt #: 350 total cpu time spent up to now is 60.0 secs Computing kpt #: 351 total cpu time spent up to now is 60.1 secs Computing kpt #: 352 total cpu time spent up to now is 60.2 secs Computing kpt #: 353 total cpu time spent up to now is 60.4 secs Computing kpt #: 354 total cpu time spent up to now is 60.5 secs Computing kpt #: 355 total cpu time spent up to now is 60.7 secs Computing kpt #: 356 total cpu time spent up to now is 60.8 secs Computing kpt #: 357 total cpu time spent up to now is 60.9 secs Computing kpt #: 358 total cpu time spent up to now is 61.1 secs Computing kpt #: 359 total cpu time spent up to now is 61.2 secs Computing kpt #: 360 total cpu time spent up to now is 61.4 secs Computing kpt #: 361 total cpu time spent up to now is 61.5 secs Computing kpt #: 362 total cpu time spent up to now is 61.7 secs Computing kpt #: 363 total cpu time spent up to now is 61.8 secs Computing kpt #: 364 total cpu time spent up to now is 61.9 secs Computing kpt #: 365 total cpu time spent up to now is 62.1 secs Computing kpt #: 366 total cpu time spent up to now is 62.2 secs Computing kpt #: 367 total cpu time spent up to now is 62.3 secs Computing kpt #: 368 total cpu time spent up to now is 62.5 secs Computing kpt #: 369 total cpu time spent up to now is 62.6 secs Computing kpt #: 370 total cpu time spent up to now is 62.8 secs Computing kpt #: 371 total cpu time spent up to now is 62.9 secs Computing kpt #: 372 total cpu time spent up to now is 63.0 secs Computing kpt #: 373 total cpu time spent up to now is 63.2 secs Computing kpt #: 374 total cpu time spent up to now is 63.3 secs Computing kpt #: 375 total cpu time spent up to now is 63.5 secs Computing kpt #: 376 total cpu time spent up to now is 63.6 secs Computing kpt #: 377 total cpu time spent up to now is 63.7 secs Computing kpt #: 378 total cpu time spent up to now is 63.9 secs Computing kpt #: 379 total cpu time spent up to now is 64.0 secs Computing kpt #: 380 total cpu time spent up to now is 64.2 secs Computing kpt #: 381 total cpu time spent up to now is 64.4 secs Computing kpt #: 382 total cpu time spent up to now is 64.5 secs Computing kpt #: 383 total cpu time spent up to now is 64.7 secs Computing kpt #: 384 total cpu time spent up to now is 64.9 secs Computing kpt #: 385 total cpu time spent up to now is 65.0 secs Computing kpt #: 386 total cpu time spent up to now is 65.2 secs Computing kpt #: 387 total cpu time spent up to now is 65.4 secs Computing kpt #: 388 total cpu time spent up to now is 65.6 secs Computing kpt #: 389 total cpu time spent up to now is 65.7 secs Computing kpt #: 390 total cpu time spent up to now is 66.5 secs Computing kpt #: 391 total cpu time spent up to now is 66.7 secs Computing kpt #: 392 total cpu time spent up to now is 66.9 secs Computing kpt #: 393 total cpu time spent up to now is 67.1 secs Computing kpt #: 394 total cpu time spent up to now is 67.3 secs Computing kpt #: 395 total cpu time spent up to now is 67.4 secs Computing kpt #: 396 total cpu time spent up to now is 67.6 secs Computing kpt #: 397 total cpu time spent up to now is 67.8 secs Computing kpt #: 398 total cpu time spent up to now is 68.0 secs Computing kpt #: 399 total cpu time spent up to now is 68.1 secs Computing kpt #: 400 total cpu time spent up to now is 68.3 secs Computing kpt #: 401 total cpu time spent up to now is 68.5 secs Computing kpt #: 402 total cpu time spent up to now is 68.7 secs Computing kpt #: 403 total cpu time spent up to now is 68.8 secs Computing kpt #: 404 total cpu time spent up to now is 69.0 secs Computing kpt #: 405 total cpu time spent up to now is 69.2 secs Computing kpt #: 406 total cpu time spent up to now is 69.5 secs Computing kpt #: 407 total cpu time spent up to now is 69.7 secs Computing kpt #: 408 total cpu time spent up to now is 69.9 secs Computing kpt #: 409 total cpu time spent up to now is 70.2 secs Computing kpt #: 410 total cpu time spent up to now is 70.4 secs Computing kpt #: 411 total cpu time spent up to now is 70.6 secs Computing kpt #: 412 total cpu time spent up to now is 70.8 secs Computing kpt #: 413 total cpu time spent up to now is 70.9 secs Computing kpt #: 414 total cpu time spent up to now is 71.1 secs Computing kpt #: 415 total cpu time spent up to now is 71.3 secs Computing kpt #: 416 total cpu time spent up to now is 71.4 secs Computing kpt #: 417 total cpu time spent up to now is 71.6 secs Computing kpt #: 418 total cpu time spent up to now is 71.8 secs Computing kpt #: 419 total cpu time spent up to now is 72.0 secs Computing kpt #: 420 total cpu time spent up to now is 72.2 secs Computing kpt #: 421 total cpu time spent up to now is 72.4 secs Computing kpt #: 422 total cpu time spent up to now is 72.6 secs Computing kpt #: 423 total cpu time spent up to now is 72.8 secs Computing kpt #: 424 total cpu time spent up to now is 73.0 secs Computing kpt #: 425 total cpu time spent up to now is 73.3 secs ethr = 6.25E-08, avg # of iterations = 30.2 total cpu time spent up to now is 73.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1067 PWs) bands (ev): -30.8523 -30.8523 -11.9108 -11.9108 -11.5282 -11.5282 -11.5282 -11.5282 -8.3173 -8.3173 7.0473 7.0473 7.0865 7.0865 7.0865 7.0865 11.2772 11.2772 13.1369 13.1369 13.1369 13.1369 13.1467 13.1467 k = 0.0078-0.0045 0.0064 ( 1067 PWs) bands (ev): -30.8522 -30.8522 -11.9111 -11.9111 -11.5287 -11.5287 -11.5283 -11.5283 -8.3164 -8.3164 7.0455 7.0455 7.0835 7.0835 7.0859 7.0859 11.2812 11.2812 13.1358 13.1358 13.1391 13.1391 13.1478 13.1478 k = 0.0156-0.0090 0.0128 ( 1067 PWs) bands (ev): -30.8520 -30.8520 -11.9119 -11.9119 -11.5303 -11.5303 -11.5286 -11.5286 -8.3136 -8.3136 7.0390 7.0390 7.0758 7.0758 7.0844 7.0844 11.2931 11.2931 13.1305 13.1305 13.1456 13.1456 13.1531 13.1531 k = 0.0234-0.0135 0.0191 ( 1067 PWs) bands (ev): -30.8517 -30.8517 -11.9134 -11.9134 -11.5329 -11.5329 -11.5291 -11.5291 -8.3091 -8.3091 7.0250 7.0250 7.0666 7.0666 7.0818 7.0818 11.3128 11.3128 13.1203 13.1203 13.1564 13.1564 13.1635 13.1635 k = 0.0312-0.0180 0.0255 ( 1067 PWs) bands (ev): -30.8513 -30.8513 -11.9154 -11.9154 -11.5365 -11.5365 -11.5299 -11.5299 -8.3028 -8.3028 7.0010 7.0010 7.0585 7.0585 7.0782 7.0782 11.3398 11.3398 13.1056 13.1056 13.1715 13.1715 13.1784 13.1784 k = 0.0391-0.0226 0.0319 ( 1071 PWs) bands (ev): -30.8508 -30.8508 -11.9180 -11.9180 -11.5412 -11.5412 -11.5309 -11.5309 -8.2948 -8.2948 6.9677 6.9677 7.0515 7.0515 7.0737 7.0737 11.3737 11.3737 13.0867 13.0867 13.1908 13.1908 13.1977 13.1977 k = 0.0469-0.0271 0.0383 ( 1079 PWs) bands (ev): -30.8501 -30.8501 -11.9212 -11.9212 -11.5467 -11.5467 -11.5321 -11.5321 -8.2851 -8.2851 6.9267 6.9267 7.0447 7.0447 7.0682 7.0682 11.4138 11.4138 13.0638 13.0638 13.2141 13.2141 13.2210 13.2210 k = 0.0547-0.0316 0.0447 ( 1087 PWs) bands (ev): -30.8494 -30.8494 -11.9251 -11.9251 -11.5531 -11.5531 -11.5336 -11.5336 -8.2740 -8.2740 6.8794 6.8794 7.0375 7.0375 7.0618 7.0618 11.4596 11.4596 13.0370 13.0370 13.2415 13.2415 13.2484 13.2484 k = 0.0625-0.0361 0.0510 ( 1087 PWs) bands (ev): -30.8485 -30.8485 -11.9294 -11.9294 -11.5601 -11.5601 -11.5353 -11.5353 -8.2614 -8.2614 6.8265 6.8265 7.0298 7.0298 7.0545 7.0545 11.5103 11.5103 13.0067 13.0067 13.2730 13.2730 13.2800 13.2800 k = 0.0703-0.0406 0.0574 ( 1086 PWs) bands (ev): -30.8475 -30.8475 -11.9343 -11.9343 -11.5678 -11.5678 -11.5371 -11.5371 -8.2476 -8.2476 6.7691 6.7691 7.0214 7.0214 7.0465 7.0465 11.5654 11.5654 12.9729 12.9729 13.3083 13.3083 13.3154 13.3154 k = 0.0781-0.0451 0.0638 ( 1086 PWs) bands (ev): -30.8464 -30.8464 -11.9398 -11.9398 -11.5760 -11.5760 -11.5391 -11.5391 -8.2326 -8.2326 6.7080 6.7080 7.0124 7.0124 7.0378 7.0378 11.6242 11.6242 12.9358 12.9358 13.3474 13.3474 13.3546 13.3546 k = 0.0859-0.0496 0.0702 ( 1082 PWs) bands (ev): -30.8452 -30.8452 -11.9458 -11.9458 -11.5847 -11.5847 -11.5413 -11.5413 -8.2166 -8.2166 6.6438 6.6438 7.0029 7.0029 7.0284 7.0284 11.6861 11.6861 12.8957 12.8957 13.3902 13.3902 13.3975 13.3975 k = 0.0938-0.0541 0.0765 ( 1082 PWs) bands (ev): -30.8439 -30.8439 -11.9524 -11.9524 -11.5939 -11.5939 -11.5437 -11.5437 -8.1997 -8.1997 6.5773 6.5773 6.9927 6.9927 7.0185 7.0185 11.7505 11.7505 12.8528 12.8528 13.4363 13.4363 13.4438 13.4438 k = 0.1016-0.0586 0.0829 ( 1082 PWs) bands (ev): -30.8425 -30.8425 -11.9595 -11.9595 -11.6033 -11.6033 -11.5463 -11.5463 -8.1821 -8.1821 6.5092 6.5092 6.9821 6.9821 7.0080 7.0080 11.8170 11.8170 12.8073 12.8073 13.4858 13.4858 13.4934 13.4934 k = 0.1094-0.0631 0.0893 ( 1078 PWs) bands (ev): -30.8410 -30.8410 -11.9671 -11.9671 -11.6129 -11.6129 -11.5491 -11.5491 -8.1640 -8.1640 6.4402 6.4402 6.9711 6.9711 6.9971 6.9971 11.8852 11.8852 12.7594 12.7594 13.5384 13.5384 13.5461 13.5461 k = 0.1172-0.0677 0.0957 ( 1074 PWs) bands (ev): -30.8394 -30.8394 -11.9753 -11.9753 -11.6226 -11.6226 -11.5520 -11.5520 -8.1454 -8.1454 6.3708 6.3708 6.9597 6.9597 6.9858 6.9858 11.9546 11.9546 12.7094 12.7094 13.5941 13.5941 13.6020 13.6020 k = 0.1250-0.0722 0.1021 ( 1082 PWs) bands (ev): -30.8377 -30.8377 -11.9840 -11.9840 -11.6325 -11.6325 -11.5551 -11.5551 -8.1267 -8.1267 6.3014 6.3014 6.9480 6.9480 6.9743 6.9743 12.0250 12.0250 12.6576 12.6576 13.6523 13.6523 13.6604 13.6604 k = 0.1328-0.0767 0.1084 ( 1070 PWs) bands (ev): -30.8360 -30.8360 -11.9930 -11.9930 -11.6422 -11.6422 -11.5583 -11.5583 -8.1078 -8.1078 6.2327 6.2327 6.9361 6.9361 6.9625 6.9625 12.0962 12.0962 12.6040 12.6040 13.7134 13.7134 13.7216 13.7216 k = 0.1406-0.0812 0.1148 ( 1074 PWs) bands (ev): -30.8341 -30.8341 -12.0025 -12.0025 -11.6520 -11.6520 -11.5617 -11.5617 -8.0890 -8.0890 6.1652 6.1652 6.9241 6.9241 6.9506 6.9506 12.1679 12.1679 12.5490 12.5490 13.7768 13.7768 13.7851 13.7851 k = 0.1484-0.0857 0.1212 ( 1074 PWs) bands (ev): -30.8322 -30.8322 -12.0123 -12.0123 -11.6616 -11.6616 -11.5653 -11.5653 -8.0705 -8.0705 6.0991 6.0991 6.9119 6.9119 6.9385 6.9385 12.2400 12.2400 12.4928 12.4928 13.8424 13.8424 13.8509 13.8509 k = 0.1562-0.0902 0.1276 ( 1074 PWs) bands (ev): -30.8302 -30.8302 -12.0224 -12.0224 -11.6710 -11.6710 -11.5690 -11.5690 -8.0523 -8.0523 6.0349 6.0349 6.8997 6.8997 6.9264 6.9264 12.3124 12.3124 12.4355 12.4355 13.9100 13.9100 13.9188 13.9188 k = 0.1641-0.0947 0.1340 ( 1082 PWs) bands (ev): -30.8282 -30.8282 -12.0328 -12.0328 -11.6804 -11.6804 -11.5728 -11.5728 -8.0346 -8.0346 5.9729 5.9729 6.8875 6.8875 6.9144 6.9144 12.3773 12.3773 12.3849 12.3849 13.9794 13.9794 13.9883 13.9883 k = 0.1719-0.0992 0.1403 ( 1082 PWs) bands (ev): -30.8261 -30.8261 -12.0433 -12.0433 -11.6894 -11.6894 -11.5767 -11.5767 -8.0176 -8.0176 5.9134 5.9134 6.8755 6.8755 6.9025 6.9025 12.3185 12.3185 12.4576 12.4576 14.0505 14.0505 14.0595 14.0595 k = 0.1797-0.1037 0.1467 ( 1086 PWs) bands (ev): -30.8239 -30.8239 -12.0539 -12.0539 -11.6982 -11.6982 -11.5808 -11.5808 -8.0013 -8.0013 5.8566 5.8566 6.8636 6.8636 6.8907 6.8907 12.2591 12.2591 12.5305 12.5305 14.1231 14.1231 14.1323 14.1323 k = 0.1875-0.1083 0.1531 ( 1086 PWs) bands (ev): -30.8217 -30.8217 -12.0645 -12.0645 -11.7068 -11.7068 -11.5850 -11.5850 -7.9859 -7.9859 5.8029 5.8029 6.8518 6.8518 6.8791 6.8791 12.1996 12.1996 12.6034 12.6034 14.1969 14.1969 14.2062 14.2062 k = 0.1953-0.1128 0.1595 ( 1086 PWs) bands (ev): -30.8194 -30.8194 -12.0752 -12.0752 -11.7150 -11.7150 -11.5892 -11.5892 -7.9715 -7.9715 5.7523 5.7523 6.8403 6.8403 6.8677 6.8677 12.1399 12.1399 12.6764 12.6764 14.2716 14.2716 14.2812 14.2812 k = 0.2031-0.1173 0.1659 ( 1086 PWs) bands (ev): -30.8171 -30.8171 -12.0858 -12.0858 -11.7231 -11.7231 -11.5934 -11.5934 -7.9582 -7.9582 5.7051 5.7051 6.8291 6.8291 6.8566 6.8566 12.0803 12.0803 12.7494 12.7494 14.3472 14.3472 14.3569 14.3569 k = 0.2109-0.1218 0.1722 ( 1082 PWs) bands (ev): -30.8148 -30.8148 -12.0962 -12.0962 -11.7308 -11.7308 -11.5978 -11.5978 -7.9461 -7.9461 5.6614 5.6614 6.8182 6.8182 6.8459 6.8459 12.0208 12.0208 12.8225 12.8225 14.4234 14.4234 14.4333 14.4333 k = 0.2188-0.1263 0.1786 ( 1082 PWs) bands (ev): -30.8125 -30.8125 -12.1064 -12.1064 -11.7382 -11.7382 -11.6022 -11.6022 -7.9352 -7.9352 5.6213 5.6213 6.8076 6.8076 6.8355 6.8355 11.9617 11.9617 12.8955 12.8955 14.4999 14.4999 14.5099 14.5099 k = 0.2266-0.1308 0.1850 ( 1090 PWs) bands (ev): -30.8101 -30.8101 -12.1165 -12.1165 -11.7455 -11.7455 -11.6067 -11.6067 -7.9255 -7.9255 5.5849 5.5849 6.7974 6.7974 6.8254 6.8254 11.9030 11.9030 12.9686 12.9686 14.5764 14.5764 14.5865 14.5865 k = 0.2344-0.1353 0.1914 ( 1094 PWs) bands (ev): -30.8077 -30.8077 -12.1262 -12.1262 -11.7525 -11.7525 -11.6112 -11.6112 -7.9173 -7.9173 5.5523 5.5523 6.7876 6.7876 6.8158 6.8158 11.8448 11.8448 13.0417 13.0417 14.6530 14.6530 14.6632 14.6632 k = 0.2422-0.1398 0.1977 ( 1094 PWs) bands (ev): -30.8053 -30.8053 -12.1356 -12.1356 -11.7592 -11.7592 -11.6157 -11.6157 -7.9103 -7.9103 5.5235 5.5235 6.7782 6.7782 6.8066 6.8066 11.7874 11.7874 13.1148 13.1148 14.7293 14.7293 14.7396 14.7396 k = 0.2500-0.1443 0.2041 ( 1094 PWs) bands (ev): -30.8029 -30.8029 -12.1447 -12.1447 -11.7656 -11.7656 -11.6202 -11.6202 -7.9048 -7.9048 5.4984 5.4984 6.7693 6.7693 6.7978 6.7978 11.7308 11.7308 13.1877 13.1877 14.8051 14.8051 14.8156 14.8156 k = 0.2578-0.1488 0.2105 ( 1094 PWs) bands (ev): -30.8005 -30.8005 -12.1533 -12.1533 -11.7718 -11.7718 -11.6247 -11.6247 -7.9007 -7.9007 5.4771 5.4771 6.7608 6.7608 6.7895 6.7895 11.6751 11.6751 13.2605 13.2605 14.8803 14.8803 14.8908 14.8908 k = 0.2656-0.1534 0.2169 ( 1094 PWs) bands (ev): -30.7981 -30.7981 -12.1615 -12.1615 -11.7777 -11.7777 -11.6292 -11.6292 -7.8980 -7.8980 5.4596 5.4596 6.7528 6.7528 6.7816 6.7816 11.6204 11.6204 13.3331 13.3331 14.9545 14.9545 14.9651 14.9651 k = 0.2734-0.1579 0.2233 ( 1094 PWs) bands (ev): -30.7957 -30.7957 -12.1693 -12.1693 -11.7834 -11.7834 -11.6337 -11.6337 -7.8966 -7.8966 5.4457 5.4457 6.7452 6.7452 6.7742 6.7742 11.5668 11.5668 13.4054 13.4054 15.0277 15.0277 15.0381 15.0381 k = 0.2812-0.1624 0.2296 ( 1094 PWs) bands (ev): -30.7934 -30.7934 -12.1766 -12.1766 -11.7889 -11.7889 -11.6381 -11.6381 -7.8966 -7.8966 5.4355 5.4355 6.7381 6.7381 6.7673 6.7673 11.5143 11.5143 13.4772 13.4772 15.0997 15.0997 15.1089 15.1089 k = 0.2891-0.1669 0.2360 ( 1086 PWs) bands (ev): -30.7910 -30.7910 -12.1834 -12.1834 -11.7940 -11.7940 -11.6424 -11.6424 -7.8979 -7.8979 5.4286 5.4286 6.7315 6.7315 6.7609 6.7609 11.4632 11.4632 13.5486 13.5486 15.1560 15.1560 15.1702 15.1702 k = 0.2969-0.1714 0.2424 ( 1086 PWs) bands (ev): -30.7887 -30.7887 -12.1898 -12.1898 -11.7989 -11.7989 -11.6467 -11.6467 -7.9005 -7.9005 5.4252 5.4252 6.7253 6.7253 6.7549 6.7549 11.4133 11.4133 13.6193 13.6193 15.1828 15.1828 15.2390 15.2390 k = 0.3047-0.1759 0.2488 ( 1086 PWs) bands (ev): -30.7864 -30.7864 -12.1957 -12.1957 -11.8037 -11.8037 -11.6510 -11.6510 -7.9042 -7.9042 5.4248 5.4248 6.7195 6.7195 6.7493 6.7493 11.3648 11.3648 13.6891 13.6891 15.2087 15.2087 15.3061 15.3061 k = 0.3125-0.1804 0.2552 ( 1086 PWs) bands (ev): -30.7842 -30.7842 -12.2011 -12.2011 -11.8081 -11.8081 -11.6552 -11.6552 -7.9090 -7.9090 5.4275 5.4275 6.7142 6.7142 6.7442 6.7442 11.3178 11.3178 13.7580 13.7580 15.2341 15.2341 15.3712 15.3712 k = 0.3203-0.1849 0.2615 ( 1078 PWs) bands (ev): -30.7820 -30.7820 -12.2059 -12.2059 -11.8123 -11.8123 -11.6593 -11.6593 -7.9149 -7.9149 5.4331 5.4331 6.7094 6.7094 6.7395 6.7395 11.2723 11.2723 13.8258 13.8258 15.2591 15.2591 15.4342 15.4344 k = 0.3281-0.1894 0.2679 ( 1078 PWs) bands (ev): -30.7798 -30.7798 -12.2104 -12.2104 -11.8163 -11.8163 -11.6633 -11.6633 -7.9217 -7.9217 5.4412 5.4412 6.7049 6.7049 6.7352 6.7352 11.2284 11.2284 13.8921 13.8921 15.2837 15.2837 15.4950 15.4950 k = 0.3359-0.1940 0.2743 ( 1078 PWs) bands (ev): -30.7778 -30.7778 -12.2144 -12.2144 -11.8201 -11.8201 -11.6672 -11.6672 -7.9293 -7.9293 5.4517 5.4517 6.7008 6.7008 6.7313 6.7313 11.1861 11.1861 13.9568 13.9568 15.3078 15.3078 15.5535 15.5535 k = 0.3438-0.1985 0.2807 ( 1078 PWs) bands (ev): -30.7757 -30.7757 -12.2180 -12.2180 -11.8237 -11.8237 -11.6710 -11.6710 -7.9377 -7.9377 5.4643 5.4643 6.6972 6.6972 6.7278 6.7278 11.1455 11.1455 14.0196 14.0196 15.3313 15.3313 15.6095 15.6095 k = 0.3516-0.2030 0.2870 ( 1082 PWs) bands (ev): -30.7738 -30.7738 -12.2213 -12.2213 -11.8270 -11.8270 -11.6747 -11.6747 -7.9467 -7.9467 5.4789 5.4789 6.6938 6.6938 6.7246 6.7246 11.1067 11.1067 14.0803 14.0803 15.3542 15.3542 15.6629 15.6638 k = 0.3594-0.2075 0.2934 ( 1090 PWs) bands (ev): -30.7719 -30.7719 -12.2243 -12.2243 -11.8302 -11.8302 -11.6783 -11.6783 -7.9561 -7.9561 5.4950 5.4950 6.6909 6.6909 6.7218 6.7218 11.0695 11.0695 14.1386 14.1386 15.3763 15.3763 15.7135 15.7135 k = 0.3672-0.2120 0.2998 ( 1090 PWs) bands (ev): -30.7701 -30.7701 -12.2267 -12.2267 -11.8330 -11.8330 -11.6817 -11.6817 -7.9660 -7.9660 5.5125 5.5125 6.6882 6.6882 6.7193 6.7193 11.0342 11.0342 14.1944 14.1944 15.3977 15.3977 15.7616 15.7616 k = 0.3750-0.2165 0.3062 ( 1090 PWs) bands (ev): -30.7684 -30.7684 -12.2289 -12.2289 -11.8357 -11.8357 -11.6850 -11.6850 -7.9761 -7.9761 5.5311 5.5311 6.6859 6.6859 6.7171 6.7171 11.0008 11.0008 14.2474 14.2474 15.4183 15.4183 15.8069 15.8071 k = 0.3828-0.2210 0.3126 ( 1082 PWs) bands (ev): -30.7668 -30.7668 -12.2306 -12.2306 -11.8381 -11.8381 -11.6880 -11.6880 -7.9864 -7.9864 5.5505 5.5505 6.6838 6.6838 6.7152 6.7152 10.9693 10.9693 14.2973 14.2973 15.4381 15.4381 15.8497 15.8497 k = 0.3906-0.2255 0.3189 ( 1082 PWs) bands (ev): -30.7652 -30.7652 -12.2322 -12.2322 -11.8403 -11.8403 -11.6910 -11.6910 -7.9967 -7.9967 5.5703 5.5703 6.6820 6.6820 6.7135 6.7135 10.9396 10.9396 14.3440 14.3440 15.4568 15.4568 15.8894 15.8895 k = 0.3984-0.2300 0.3253 ( 1082 PWs) bands (ev): -30.7637 -30.7637 -12.2335 -12.2335 -11.8423 -11.8423 -11.6937 -11.6937 -8.0069 -8.0069 5.5904 5.5904 6.6804 6.6804 6.7121 6.7121 10.9119 10.9119 14.3873 14.3873 15.4745 15.4745 15.9263 15.9264 k = 0.4062-0.2345 0.3317 ( 1082 PWs) bands (ev): -30.7624 -30.7624 -12.2345 -12.2345 -11.8441 -11.8441 -11.6963 -11.6963 -8.0168 -8.0168 5.6104 5.6104 6.6790 6.6790 6.7109 6.7109 10.8861 10.8861 14.4270 14.4270 15.4912 15.4912 15.9604 15.9604 k = 0.4141-0.2391 0.3381 ( 1082 PWs) bands (ev): -30.7611 -30.7611 -12.2354 -12.2354 -11.8458 -11.8458 -11.6987 -11.6987 -8.0265 -8.0265 5.6300 5.6300 6.6779 6.6779 6.7098 6.7098 10.8622 10.8622 14.4632 14.4632 15.5067 15.5067 15.9916 15.9917 k = 0.4219-0.2436 0.3445 ( 1086 PWs) bands (ev): -30.7599 -30.7599 -12.2361 -12.2361 -11.8473 -11.8473 -11.7010 -11.7010 -8.0357 -8.0357 5.6490 5.6490 6.6769 6.6769 6.7089 6.7089 10.8404 10.8404 14.4957 14.4957 15.5211 15.5211 16.0200 16.0202 k = 0.4297-0.2481 0.3508 ( 1086 PWs) bands (ev): -30.7589 -30.7589 -12.2367 -12.2367 -11.8486 -11.8486 -11.7030 -11.7030 -8.0444 -8.0444 5.6671 5.6671 6.6760 6.6760 6.7082 6.7082 10.8206 10.8206 14.5246 14.5246 15.5343 15.5343 16.0456 16.0457 k = 0.4375-0.2526 0.3572 ( 1086 PWs) bands (ev): -30.7579 -30.7579 -12.2371 -12.2371 -11.8497 -11.8497 -11.7048 -11.7048 -8.0524 -8.0524 5.6840 5.6840 6.6753 6.6753 6.7076 6.7076 10.8028 10.8028 14.5499 14.5499 15.5462 15.5462 16.0684 16.0684 k = 0.4453-0.2571 0.3636 ( 1094 PWs) bands (ev): -30.7571 -30.7571 -12.2375 -12.2375 -11.8507 -11.8507 -11.7065 -11.7065 -8.0597 -8.0597 5.6995 5.6995 6.6748 6.6748 6.7071 6.7071 10.7870 10.7870 14.5717 14.5717 15.5567 15.5567 16.0883 16.0883 k = 0.4531-0.2616 0.3700 ( 1102 PWs) bands (ev): -30.7564 -30.7564 -12.2379 -12.2379 -11.8516 -11.8516 -11.7079 -11.7079 -8.0663 -8.0663 5.7135 5.7135 6.6743 6.6743 6.7067 6.7067 10.7734 10.7734 14.5901 14.5901 15.5660 15.5660 16.1055 16.1055 k = 0.4609-0.2661 0.3764 ( 1102 PWs) bands (ev): -30.7557 -30.7557 -12.2381 -12.2381 -11.8523 -11.8523 -11.7091 -11.7091 -8.0719 -8.0719 5.7256 5.7256 6.6739 6.6739 6.7064 6.7064 10.7619 10.7619 14.6054 14.6054 15.5739 15.5739 16.1201 16.1201 k = 0.4688-0.2706 0.3827 ( 1102 PWs) bands (ev): -30.7552 -30.7552 -12.2382 -12.2382 -11.8528 -11.8528 -11.7101 -11.7101 -8.0766 -8.0766 5.7358 5.7358 6.6736 6.6736 6.7061 6.7061 10.7524 10.7524 14.6177 14.6177 15.5804 15.5804 16.1320 16.1320 k = 0.4766-0.2751 0.3891 ( 1102 PWs) bands (ev): -30.7548 -30.7548 -12.2383 -12.2383 -11.8533 -11.8533 -11.7109 -11.7109 -8.0803 -8.0803 5.7438 5.7438 6.6734 6.6734 6.7059 6.7059 10.7450 10.7450 14.6271 14.6271 15.5854 15.5854 16.1412 16.1412 k = 0.4844-0.2797 0.3955 ( 1106 PWs) bands (ev): -30.7545 -30.7545 -12.2384 -12.2384 -11.8536 -11.8536 -11.7114 -11.7114 -8.0830 -8.0830 5.7496 5.7496 6.6733 6.6733 6.7058 6.7058 10.7398 10.7398 14.6336 14.6336 15.5891 15.5891 16.1478 16.1478 k = 0.4922-0.2842 0.4019 ( 1106 PWs) bands (ev): -30.7543 -30.7543 -12.2384 -12.2384 -11.8538 -11.8538 -11.7118 -11.7118 -8.0846 -8.0846 5.7532 5.7532 6.6732 6.6732 6.7058 6.7058 10.7366 10.7366 14.6375 14.6375 15.5913 15.5913 16.1517 16.1517 k = 0.5000-0.2887 0.4082 ( 1106 PWs) bands (ev): -30.7543 -30.7543 -12.2384 -12.2384 -11.8538 -11.8538 -11.7119 -11.7119 -8.0851 -8.0851 5.7544 5.7544 6.6731 6.6731 6.7057 6.7057 10.7355 10.7355 14.6388 14.6388 15.5920 15.5920 16.1530 16.1530 k = 0.5000-0.2887 0.4082 ( 1106 PWs) bands (ev): -30.7543 -30.7543 -12.2384 -12.2384 -11.8538 -11.8538 -11.7119 -11.7119 -8.0851 -8.0851 5.7544 5.7544 6.6731 6.6731 6.7057 6.7057 10.7355 10.7355 14.6388 14.6388 15.5920 15.5920 16.1530 16.1530 k = 0.5000-0.2797 0.4146 ( 1106 PWs) bands (ev): -30.7543 -30.7543 -12.2384 -12.2384 -11.8539 -11.8539 -11.7122 -11.7122 -8.0844 -8.0844 5.7546 5.7546 6.6714 6.6714 6.7040 6.7040 10.7388 10.7388 14.6404 14.6404 15.5938 15.5938 16.1484 16.1484 k = 0.5000-0.2706 0.4210 ( 1106 PWs) bands (ev): -30.7543 -30.7543 -12.2382 -12.2382 -11.8543 -11.8543 -11.7130 -11.7130 -8.0824 -8.0824 5.7552 5.7552 6.6662 6.6662 6.6989 6.6989 10.7487 10.7487 14.6453 14.6453 15.5994 15.5994 16.1294 16.1294 k = 0.5000-0.2616 0.4274 ( 1106 PWs) bands (ev): -30.7543 -30.7543 -12.2379 -12.2379 -11.8550 -11.8550 -11.7143 -11.7143 -8.0790 -8.0790 5.7562 5.7562 6.6575 6.6575 6.6906 6.6906 10.7652 10.7652 14.6533 14.6533 15.6086 15.6086 16.0960 16.0960 k = 0.5000-0.2526 0.4338 ( 1102 PWs) bands (ev): -30.7543 -30.7543 -12.2375 -12.2375 -11.8559 -11.8559 -11.7161 -11.7161 -8.0744 -8.0744 5.7576 5.7576 6.6451 6.6451 6.6796 6.6796 10.7881 10.7881 14.6641 14.6641 15.6216 15.6216 16.0506 16.0506 k = 0.5000-0.2436 0.4401 ( 1102 PWs) bands (ev): -30.7542 -30.7542 -12.2369 -12.2369 -11.8570 -11.8570 -11.7184 -11.7184 -8.0685 -8.0685 5.7594 5.7594 6.6288 6.6288 6.6662 6.6662 10.8173 10.8173 14.6775 14.6775 15.6384 15.6384 15.9950 15.9950 k = 0.5000-0.2345 0.4465 ( 1100 PWs) bands (ev): -30.7542 -30.7542 -12.2363 -12.2363 -11.8584 -11.8584 -11.7212 -11.7212 -8.0614 -8.0614 5.7617 5.7617 6.6088 6.6088 6.6507 6.6507 10.8527 10.8527 14.6930 14.6930 15.6590 15.6590 15.9306 15.9307 k = 0.5000-0.2255 0.4529 ( 1096 PWs) bands (ev): -30.7542 -30.7542 -12.2356 -12.2356 -11.8599 -11.8599 -11.7245 -11.7245 -8.0532 -8.0532 5.7644 5.7644 6.5851 6.5851 6.6334 6.6334 10.8942 10.8942 14.7103 14.7103 15.6833 15.6833 15.8590 15.8590 k = 0.5000-0.2165 0.4593 ( 1100 PWs) bands (ev): -30.7542 -30.7542 -12.2348 -12.2348 -11.8616 -11.8616 -11.7282 -11.7282 -8.0439 -8.0439 5.7676 5.7676 6.5582 6.5582 6.6145 6.6145 10.9412 10.9412 14.7289 14.7289 15.7112 15.7112 15.7812 15.7812 k = 0.5000-0.2075 0.4657 ( 1092 PWs) bands (ev): -30.7541 -30.7541 -12.2339 -12.2339 -11.8634 -11.8634 -11.7322 -11.7322 -8.0337 -8.0337 5.7712 5.7712 6.5283 6.5283 6.5941 6.5941 10.9940 10.9940 14.7484 14.7484 15.6974 15.6974 15.7438 15.7438 k = 0.5000-0.1985 0.4720 ( 1096 PWs) bands (ev): -30.7541 -30.7541 -12.2330 -12.2330 -11.8654 -11.8654 -11.7367 -11.7367 -8.0227 -8.0227 5.7753 5.7753 6.4959 6.4959 6.5723 6.5723 11.0519 11.0519 14.7684 14.7684 15.6099 15.6099 15.7788 15.7788 k = 0.5000-0.1894 0.4784 ( 1096 PWs) bands (ev): -30.7541 -30.7541 -12.2321 -12.2321 -11.8674 -11.8674 -11.7414 -11.7414 -8.0109 -8.0109 5.7799 5.7799 6.4614 6.4614 6.5494 6.5494 11.1148 11.1148 14.7884 14.7884 15.5184 15.5184 15.8174 15.8174 k = 0.5000-0.1804 0.4848 ( 1102 PWs) bands (ev): -30.7541 -30.7541 -12.2311 -12.2311 -11.8695 -11.8695 -11.7466 -11.7466 -7.9985 -7.9985 5.7850 5.7850 6.4252 6.4252 6.5253 6.5253 11.1825 11.1825 14.8083 14.8083 15.4233 15.4233 15.8589 15.8589 k = 0.5000-0.1714 0.4912 ( 1102 PWs) bands (ev): -30.7540 -30.7540 -12.2302 -12.2302 -11.8716 -11.8716 -11.7518 -11.7518 -7.9856 -7.9856 5.7906 5.7906 6.3877 6.3877 6.5004 6.5004 11.2548 11.2548 14.8276 14.8276 15.3254 15.3254 15.9031 15.9031 k = 0.5000-0.1624 0.4976 ( 1094 PWs) bands (ev): -30.7540 -30.7540 -12.2291 -12.2291 -11.8734 -11.8734 -11.7573 -11.7573 -7.9724 -7.9724 5.7968 5.7968 6.3495 6.3495 6.4747 6.4747 11.3315 11.3315 14.8463 14.8463 15.2250 15.2250 15.9495 15.9495 k = 0.5000-0.1534 0.5039 ( 1094 PWs) bands (ev): -30.7540 -30.7540 -12.2281 -12.2281 -11.8753 -11.8753 -11.7630 -11.7630 -7.9589 -7.9589 5.8036 5.8036 6.3107 6.3107 6.4484 6.4484 11.4121 11.4121 14.8641 14.8641 15.1221 15.1221 15.9975 15.9975 k = 0.5000-0.1443 0.5103 ( 1094 PWs) bands (ev): -30.7539 -30.7539 -12.2272 -12.2272 -11.8770 -11.8770 -11.7688 -11.7688 -7.9452 -7.9452 5.8110 5.8110 6.2720 6.2720 6.4217 6.4217 11.4965 11.4965 14.8809 14.8809 15.0172 15.0172 16.0465 16.0465 k = 0.5000-0.1353 0.5167 ( 1090 PWs) bands (ev): -30.7539 -30.7539 -12.2263 -12.2263 -11.8784 -11.8784 -11.7747 -11.7747 -7.9316 -7.9316 5.8189 5.8189 6.2336 6.2336 6.3947 6.3947 11.5845 11.5845 14.8961 14.8961 14.9109 14.9109 16.0961 16.0962 k = 0.5000-0.1263 0.5231 ( 1090 PWs) bands (ev): -30.7539 -30.7539 -12.2254 -12.2254 -11.8797 -11.8797 -11.7808 -11.7808 -7.9182 -7.9182 5.8275 5.8275 6.1958 6.1958 6.3675 6.3675 11.6758 11.6758 14.8016 14.8016 14.9115 14.9115 16.1453 16.1457 k = 0.5000-0.1173 0.5294 ( 1090 PWs) bands (ev): -30.7538 -30.7538 -12.2247 -12.2247 -11.8807 -11.8807 -11.7869 -11.7869 -7.9050 -7.9050 5.8368 5.8368 6.1591 6.1591 6.3404 6.3404 11.7702 11.7702 14.6915 14.6915 14.9250 14.9250 16.1618 16.1941 k = 0.5000-0.1083 0.5358 ( 1090 PWs) bands (ev): -30.7538 -30.7538 -12.2240 -12.2240 -11.8814 -11.8814 -11.7930 -11.7930 -7.8922 -7.8922 5.8467 5.8467 6.1238 6.1238 6.3133 6.3133 11.8675 11.8675 14.5800 14.5800 14.9377 14.9377 16.1620 16.1620 k = 0.5000-0.0992 0.5422 ( 1092 PWs) bands (ev): -30.7538 -30.7538 -12.2234 -12.2234 -11.8817 -11.8817 -11.7991 -11.7991 -7.8800 -7.8800 5.8574 5.8574 6.0901 6.0901 6.2864 6.2864 11.9674 11.9674 14.4672 14.4672 14.9491 14.9491 16.1622 16.1622 k = 0.5000-0.0902 0.5486 ( 1092 PWs) bands (ev): -30.7538 -30.7538 -12.2228 -12.2228 -11.8817 -11.8817 -11.8052 -11.8052 -7.8684 -7.8684 5.8687 5.8687 6.0584 6.0584 6.2599 6.2599 12.0698 12.0698 14.3534 14.3534 14.9595 14.9595 16.1624 16.1624 k = 0.5000-0.0812 0.5550 ( 1092 PWs) bands (ev): -30.7537 -30.7537 -12.2224 -12.2224 -11.8813 -11.8813 -11.8112 -11.8112 -7.8575 -7.8575 5.8807 5.8807 6.0289 6.0289 6.2338 6.2338 12.1744 12.1744 14.2386 14.2386 14.9688 14.9688 16.1626 16.1626 k = 0.5000-0.0722 0.5613 ( 1092 PWs) bands (ev): -30.7537 -30.7537 -12.2220 -12.2220 -11.8804 -11.8804 -11.8172 -11.8172 -7.8475 -7.8475 5.8935 5.8935 6.0020 6.0020 6.2081 6.2081 12.2810 12.2810 14.1230 14.1230 14.9771 14.9771 16.1628 16.1628 k = 0.5000-0.0631 0.5677 ( 1088 PWs) bands (ev): -30.7537 -30.7537 -12.2216 -12.2216 -11.8792 -11.8792 -11.8230 -11.8230 -7.8384 -7.8384 5.9070 5.9070 5.9778 5.9778 6.1829 6.1829 12.3896 12.3896 14.0068 14.0068 14.9845 14.9845 16.1631 16.1631 k = 0.5000-0.0541 0.5741 ( 1092 PWs) bands (ev): -30.7537 -30.7537 -12.2214 -12.2214 -11.8775 -11.8775 -11.8286 -11.8286 -7.8304 -7.8304 5.9208 5.9208 5.9568 5.9568 6.1584 6.1584 12.4997 12.4997 13.8900 13.8900 14.9908 14.9908 16.1632 16.1632 k = 0.5000-0.0451 0.5805 ( 1096 PWs) bands (ev): -30.7537 -30.7537 -12.2213 -12.2213 -11.8755 -11.8755 -11.8342 -11.8342 -7.8234 -7.8234 5.9308 5.9308 5.9435 5.9435 6.1345 6.1345 12.6112 12.6112 13.7728 13.7728 14.9961 14.9961 16.1633 16.1633 k = 0.5000-0.0361 0.5869 ( 1096 PWs) bands (ev): -30.7536 -30.7536 -12.2211 -12.2211 -11.8731 -11.8731 -11.8394 -11.8394 -7.8176 -7.8176 5.9205 5.9205 5.9545 5.9545 6.1113 6.1113 12.7242 12.7242 13.6554 13.6554 15.0004 15.0004 16.1634 16.1634 k = 0.5000-0.0271 0.5932 ( 1092 PWs) bands (ev): -30.7536 -30.7536 -12.2210 -12.2210 -11.8703 -11.8703 -11.8444 -11.8444 -7.8131 -7.8131 5.9090 5.9090 5.9708 5.9708 6.0888 6.0888 12.8383 12.8383 13.5378 13.5378 15.0039 15.0039 16.1635 16.1635 k = 0.5000-0.0180 0.5996 ( 1088 PWs) bands (ev): -30.7536 -30.7536 -12.2209 -12.2209 -11.8673 -11.8673 -11.8489 -11.8489 -7.8098 -7.8098 5.9005 5.9005 5.9882 5.9882 6.0672 6.0672 12.9535 12.9535 13.4204 13.4204 15.0063 15.0063 16.1636 16.1636 k = 0.5000-0.0090 0.6060 ( 1084 PWs) bands (ev): -30.7536 -30.7536 -12.2208 -12.2208 -11.8644 -11.8644 -11.8527 -11.8527 -7.8078 -7.8078 5.8954 5.8954 6.0066 6.0066 6.0463 6.0463 13.0694 13.0694 13.3031 13.3031 15.0077 15.0077 16.1637 16.1637 k = 0.5000-0.0000 0.6124 ( 1084 PWs) bands (ev): -30.7536 -30.7536 -12.2208 -12.2208 -11.8628 -11.8628 -11.8546 -11.8546 -7.8072 -7.8072 5.8936 5.8936 6.0234 6.0234 6.0287 6.0287 13.1824 13.1824 13.1896 13.1896 15.0082 15.0082 16.1637 16.1637 k = 0.5000-0.0000 0.6124 ( 1084 PWs) bands (ev): -30.7536 -30.7536 -12.2208 -12.2208 -11.8628 -11.8628 -11.8546 -11.8546 -7.8072 -7.8072 5.8936 5.8936 6.0234 6.0234 6.0287 6.0287 13.1824 13.1824 13.1896 13.1896 15.0082 15.0082 16.1637 16.1637 k = 0.4946 0.0094 0.6124 ( 1084 PWs) bands (ev): -30.7536 -30.7536 -12.2209 -12.2209 -11.8664 -11.8664 -11.8507 -11.8507 -7.8072 -7.8072 5.8922 5.8922 6.0123 6.0123 6.0416 6.0416 13.1054 13.1054 13.2677 13.2677 15.0086 15.0086 16.1626 16.1626 k = 0.4891 0.0188 0.6124 ( 1084 PWs) bands (ev): -30.7536 -30.7536 -12.2214 -12.2214 -11.8722 -11.8722 -11.8440 -11.8440 -7.8074 -7.8074 5.8888 5.8888 5.9996 5.9996 6.0590 6.0590 13.0267 13.0267 13.3499 13.3499 15.0099 15.0099 16.1593 16.1593 k = 0.4837 0.0282 0.6124 ( 1092 PWs) bands (ev): -30.7537 -30.7537 -12.2222 -12.2222 -11.8782 -11.8782 -11.8367 -11.8367 -7.8077 -7.8077 5.8840 5.8840 5.9873 5.9873 6.0779 6.0779 12.9497 12.9497 13.4326 13.4326 15.0120 15.0120 16.1537 16.1537 k = 0.4783 0.0377 0.6124 ( 1098 PWs) bands (ev): -30.7538 -30.7538 -12.2233 -12.2233 -11.8841 -11.8841 -11.8290 -11.8290 -7.8082 -7.8082 5.8786 5.8786 5.9755 5.9755 6.0976 6.0976 12.8749 12.8749 13.5156 13.5156 15.0152 15.0152 16.1456 16.1456 k = 0.4728 0.0471 0.6124 ( 1093 PWs) bands (ev): -30.7539 -30.7539 -12.2244 -12.2244 -11.8898 -11.8898 -11.8209 -11.8209 -7.8087 -7.8087 5.8728 5.8728 5.9644 5.9644 6.1177 6.1177 12.8026 12.8026 13.5988 13.5988 15.0195 15.0195 16.1353 16.1353 k = 0.4674 0.0565 0.6124 ( 1091 PWs) bands (ev): -30.7540 -30.7540 -12.2258 -12.2258 -11.8952 -11.8952 -11.8127 -11.8127 -7.8093 -7.8093 5.8669 5.8669 5.9538 5.9538 6.1378 6.1378 12.7327 12.7327 13.6821 13.6821 15.0248 15.0248 16.1224 16.1224 k = 0.4620 0.0659 0.6124 ( 1089 PWs) bands (ev): -30.7541 -30.7541 -12.2273 -12.2273 -11.9005 -11.9005 -11.8045 -11.8045 -7.8099 -7.8099 5.8610 5.8610 5.9439 5.9439 6.1577 6.1577 12.6655 12.6655 13.7652 13.7652 15.0312 15.0312 16.1070 16.1070 k = 0.4565 0.0753 0.6124 ( 1089 PWs) bands (ev): -30.7543 -30.7543 -12.2289 -12.2289 -11.9055 -11.9055 -11.7964 -11.7964 -7.8106 -7.8106 5.8552 5.8552 5.9345 5.9345 6.1773 6.1773 12.6013 12.6013 13.8479 13.8479 15.0384 15.0384 16.0891 16.0891 k = 0.4511 0.0847 0.6124 ( 1090 PWs) bands (ev): -30.7544 -30.7544 -12.2306 -12.2306 -11.9102 -11.9102 -11.7883 -11.7883 -7.8114 -7.8114 5.8495 5.8495 5.9257 5.9257 6.1963 6.1963 12.5402 12.5402 13.9299 13.9299 15.0466 15.0466 16.0686 16.0686 k = 0.4457 0.0941 0.6124 ( 1090 PWs) bands (ev): -30.7545 -30.7545 -12.2323 -12.2323 -11.9146 -11.9146 -11.7805 -11.7805 -7.8122 -7.8122 5.8440 5.8440 5.9175 5.9175 6.2147 6.2147 12.4824 12.4824 14.0111 14.0111 15.0555 15.0555 16.0457 16.0457 k = 0.4402 0.1035 0.6124 ( 1096 PWs) bands (ev): -30.7547 -30.7547 -12.2341 -12.2341 -11.9189 -11.9189 -11.7729 -11.7729 -7.8131 -7.8131 5.8388 5.8388 5.9099 5.9099 6.2323 6.2323 12.4280 12.4280 14.0910 14.0910 15.0651 15.0651 16.0205 16.0205 k = 0.4348 0.1130 0.6124 ( 1098 PWs) bands (ev): -30.7548 -30.7548 -12.2358 -12.2358 -11.9227 -11.9227 -11.7657 -11.7657 -7.8139 -7.8139 5.8338 5.8338 5.9029 5.9029 6.2491 6.2491 12.3773 12.3773 14.1693 14.1693 15.0752 15.0752 15.9931 15.9931 k = 0.4293 0.1224 0.6124 ( 1098 PWs) bands (ev): -30.7550 -30.7550 -12.2374 -12.2374 -11.9263 -11.9263 -11.7589 -11.7589 -7.8147 -7.8147 5.8292 5.8292 5.8966 5.8966 6.2648 6.2648 12.3304 12.3304 14.2456 14.2456 15.0856 15.0856 15.9639 15.9639 k = 0.4239 0.1318 0.6124 ( 1098 PWs) bands (ev): -30.7551 -30.7551 -12.2390 -12.2390 -11.9295 -11.9295 -11.7525 -11.7525 -7.8155 -7.8155 5.8250 5.8250 5.8908 5.8908 6.2794 6.2794 12.2874 12.2874 14.3194 14.3194 15.0961 15.0961 15.9331 15.9331 k = 0.4185 0.1412 0.6124 ( 1100 PWs) bands (ev): -30.7552 -30.7552 -12.2404 -12.2404 -11.9324 -11.9324 -11.7467 -11.7467 -7.8162 -7.8162 5.8211 5.8211 5.8856 5.8856 6.2927 6.2927 12.2484 12.2484 14.3901 14.3901 15.1065 15.1065 15.9013 15.9013 k = 0.4130 0.1506 0.6124 ( 1100 PWs) bands (ev): -30.7553 -30.7553 -12.2417 -12.2417 -11.9350 -11.9350 -11.7414 -11.7414 -7.8169 -7.8169 5.8176 5.8176 5.8811 5.8811 6.3048 6.3048 12.2138 12.2138 14.4570 14.4570 15.1165 15.1165 15.8690 15.8690 k = 0.4076 0.1600 0.6124 ( 1100 PWs) bands (ev): -30.7554 -30.7554 -12.2429 -12.2429 -11.9373 -11.9373 -11.7367 -11.7367 -7.8176 -7.8176 5.8145 5.8145 5.8771 5.8771 6.3155 6.3155 12.1835 12.1835 14.5190 14.5190 15.1259 15.1259 15.8371 15.8371 k = 0.4022 0.1694 0.6124 ( 1100 PWs) bands (ev): -30.7555 -30.7555 -12.2439 -12.2439 -11.9392 -11.9392 -11.7327 -11.7327 -7.8181 -7.8181 5.8118 5.8118 5.8738 5.8738 6.3246 6.3246 12.1577 12.1577 14.5752 14.5752 15.1344 15.1344 15.8065 15.8065 k = 0.3967 0.1789 0.6124 ( 1099 PWs) bands (ev): -30.7556 -30.7556 -12.2448 -12.2448 -11.9408 -11.9408 -11.7294 -11.7294 -7.8186 -7.8186 5.8097 5.8097 5.8711 5.8711 6.3322 6.3322 12.1365 12.1365 14.6243 14.6243 15.1417 15.1417 15.7785 15.7785 k = 0.3913 0.1883 0.6124 ( 1099 PWs) bands (ev): -30.7557 -30.7557 -12.2454 -12.2454 -11.9420 -11.9420 -11.7267 -11.7267 -7.8190 -7.8190 5.8080 5.8080 5.8689 5.8689 6.3382 6.3382 12.1198 12.1198 14.6648 14.6648 15.1477 15.1477 15.7544 15.7544 k = 0.3859 0.1977 0.6124 ( 1101 PWs) bands (ev): -30.7557 -30.7557 -12.2459 -12.2459 -11.9429 -11.9429 -11.7249 -11.7249 -7.8192 -7.8192 5.8067 5.8067 5.8674 5.8674 6.3425 6.3425 12.1079 12.1079 14.6952 14.6952 15.1521 15.1521 15.7357 15.7357 k = 0.3804 0.2071 0.6124 ( 1101 PWs) bands (ev): -30.7557 -30.7557 -12.2462 -12.2462 -11.9434 -11.9434 -11.7238 -11.7238 -7.8194 -7.8194 5.8060 5.8060 5.8665 5.8665 6.3451 6.3451 12.1007 12.1007 14.7142 14.7142 15.1548 15.1548 15.7239 15.7239 k = 0.3750 0.2165 0.6124 ( 1101 PWs) bands (ev): -30.7557 -30.7557 -12.2463 -12.2463 -11.9436 -11.9436 -11.7234 -11.7234 -7.8194 -7.8194 5.8057 5.8057 5.8662 5.8662 6.3460 6.3460 12.0983 12.0983 14.7206 14.7206 15.1557 15.1557 15.7198 15.7198 k = 0.3750 0.2165 0.6124 ( 1101 PWs) bands (ev): -30.7557 -30.7557 -12.2463 -12.2463 -11.9436 -11.9436 -11.7234 -11.7234 -7.8194 -7.8194 5.8057 5.8057 5.8662 5.8662 6.3460 6.3460 12.0983 12.0983 14.7206 14.7206 15.1557 15.1557 15.7198 15.7198 k = 0.3695 0.2133 0.6034 ( 1101 PWs) bands (ev): -30.7561 -30.7561 -12.2505 -12.2505 -11.9471 -11.9471 -11.7203 -11.7203 -7.8022 -7.8022 5.7536 5.7536 5.8770 5.8770 6.3241 6.3241 12.1987 12.1987 14.6457 14.6457 15.1767 15.1767 15.6818 15.6818 k = 0.3640 0.2101 0.5944 ( 1105 PWs) bands (ev): -30.7564 -30.7564 -12.2553 -12.2553 -11.9499 -11.9499 -11.7171 -11.7171 -7.7852 -7.7852 5.7026 5.7026 5.8884 5.8884 6.3025 6.3025 12.3003 12.3003 14.5718 14.5718 15.1952 15.1952 15.6424 15.6425 k = 0.3585 0.2070 0.5854 ( 1105 PWs) bands (ev): -30.7569 -30.7569 -12.2605 -12.2605 -11.9517 -11.9517 -11.7136 -11.7136 -7.7685 -7.7685 5.6529 5.6529 5.9004 5.9004 6.2815 6.2815 12.4029 12.4029 14.4988 14.4988 15.2111 15.2111 15.6018 15.6018 k = 0.3529 0.2038 0.5764 ( 1101 PWs) bands (ev): -30.7573 -30.7573 -12.2661 -12.2661 -11.9527 -11.9527 -11.7100 -11.7100 -7.7522 -7.7522 5.6046 5.6046 5.9130 5.9130 6.2610 6.2610 12.5061 12.5061 14.4269 14.4269 15.2241 15.2241 15.5599 15.5599 k = 0.3474 0.2006 0.5673 ( 1101 PWs) bands (ev): -30.7579 -30.7579 -12.2721 -12.2721 -11.9529 -11.9529 -11.7062 -11.7062 -7.7365 -7.7365 5.5579 5.5579 5.9262 5.9262 6.2413 6.2413 12.6096 12.6096 14.3561 14.3561 15.2343 15.2343 15.5169 15.5169 k = 0.3419 0.1974 0.5583 ( 1109 PWs) bands (ev): -30.7585 -30.7585 -12.2783 -12.2783 -11.9523 -11.9523 -11.7023 -11.7023 -7.7212 -7.7212 5.5130 5.5130 5.9400 5.9400 6.2223 6.2223 12.7128 12.7128 14.2863 14.2863 15.2414 15.2414 15.4726 15.4726 k = 0.3364 0.1942 0.5493 ( 1113 PWs) bands (ev): -30.7591 -30.7591 -12.2847 -12.2847 -11.9510 -11.9510 -11.6983 -11.6983 -7.7067 -7.7067 5.4701 5.4701 5.9544 5.9544 6.2042 6.2042 12.8157 12.8157 14.2178 14.2178 15.2456 15.2456 15.4274 15.4274 k = 0.3309 0.1910 0.5403 ( 1113 PWs) bands (ev): -30.7598 -30.7598 -12.2910 -12.2910 -11.9490 -11.9490 -11.6942 -11.6942 -7.6928 -7.6928 5.4292 5.4292 5.9694 5.9694 6.1871 6.1871 12.9178 12.9178 14.1507 14.1507 15.2468 15.2468 15.3812 15.3812 k = 0.3254 0.1879 0.5313 ( 1113 PWs) bands (ev): -30.7606 -30.7606 -12.2973 -12.2973 -11.9463 -11.9463 -11.6900 -11.6900 -7.6797 -7.6797 5.3906 5.3906 5.9850 5.9850 6.1710 6.1710 13.0184 13.0184 14.0849 14.0849 15.2450 15.2450 15.3343 15.3343 k = 0.3199 0.1847 0.5223 ( 1109 PWs) bands (ev): -30.7614 -30.7614 -12.3033 -12.3033 -11.9430 -11.9430 -11.6856 -11.6856 -7.6674 -7.6674 5.3543 5.3543 6.0013 6.0013 6.1560 6.1560 13.1173 13.1173 14.0204 14.0204 15.2399 15.2399 15.2869 15.2869 k = 0.3143 0.1815 0.5133 ( 1097 PWs) bands (ev): -30.7622 -30.7622 -12.3090 -12.3090 -11.9392 -11.9392 -11.6811 -11.6811 -7.6560 -7.6560 5.3205 5.3205 6.0181 6.0181 6.1423 6.1423 13.2139 13.2139 13.9575 13.9575 15.2272 15.2272 15.2440 15.2440 k = 0.3088 0.1783 0.5043 ( 1097 PWs) bands (ev): -30.7632 -30.7632 -12.3144 -12.3144 -11.9349 -11.9349 -11.6768 -11.6768 -7.6456 -7.6456 5.2893 5.2893 6.0356 6.0356 6.1299 6.1299 13.3076 13.3076 13.8959 13.8959 15.1851 15.1851 15.2268 15.2268 k = 0.3033 0.1751 0.4953 ( 1097 PWs) bands (ev): -30.7642 -30.7642 -12.3193 -12.3193 -11.9303 -11.9303 -11.6723 -11.6723 -7.6362 -7.6362 5.2608 5.2608 6.0535 6.0535 6.1188 6.1188 13.3978 13.3978 13.8359 13.8359 15.1356 15.1356 15.2142 15.2142 k = 0.2978 0.1719 0.4863 ( 1097 PWs) bands (ev): -30.7653 -30.7653 -12.3237 -12.3237 -11.9253 -11.9253 -11.6679 -11.6679 -7.6279 -7.6279 5.2350 5.2350 6.0719 6.0719 6.1094 6.1094 13.4839 13.4839 13.7775 13.7775 15.0848 15.0848 15.2001 15.2001 k = 0.2923 0.1687 0.4773 ( 1097 PWs) bands (ev): -30.7665 -30.7665 -12.3275 -12.3275 -11.9199 -11.9199 -11.6635 -11.6635 -7.6207 -7.6207 5.2120 5.2120 6.0893 6.0893 6.1029 6.1029 13.5653 13.5653 13.7207 13.7207 15.0334 15.0334 15.1845 15.1845 k = 0.2868 0.1656 0.4683 ( 1095 PWs) bands (ev): -30.7677 -30.7677 -12.3306 -12.3306 -11.9143 -11.9143 -11.6590 -11.6590 -7.6146 -7.6146 5.1921 5.1921 6.0919 6.0919 6.1134 6.1134 13.6408 13.6408 13.6660 13.6660 14.9814 14.9814 15.1675 15.1675 k = 0.2812 0.1624 0.4593 ( 1095 PWs) bands (ev): -30.7690 -30.7690 -12.3330 -12.3330 -11.9085 -11.9085 -11.6546 -11.6546 -7.6097 -7.6097 5.1751 5.1751 6.0873 6.0873 6.1331 6.1331 13.6117 13.6117 13.7116 13.7116 14.9290 14.9290 15.1494 15.1494 k = 0.2757 0.1592 0.4503 ( 1099 PWs) bands (ev): -30.7704 -30.7704 -12.3347 -12.3347 -11.9024 -11.9024 -11.6502 -11.6502 -7.6061 -7.6061 5.1611 5.1611 6.0838 6.0838 6.1539 6.1539 13.5600 13.5600 13.7747 13.7747 14.8762 14.8762 15.1306 15.1306 k = 0.2702 0.1560 0.4413 ( 1099 PWs) bands (ev): -30.7718 -30.7718 -12.3355 -12.3355 -11.8962 -11.8962 -11.6458 -11.6458 -7.6037 -7.6037 5.1503 5.1503 6.0817 6.0817 6.1754 6.1754 13.5100 13.5100 13.8304 13.8304 14.8232 14.8232 15.1116 15.1116 k = 0.2647 0.1528 0.4323 ( 1097 PWs) bands (ev): -30.7733 -30.7733 -12.3355 -12.3355 -11.8898 -11.8898 -11.6415 -11.6415 -7.6025 -7.6025 5.1426 5.1426 6.0812 6.0812 6.1974 6.1974 13.4620 13.4620 13.8779 13.8779 14.7700 14.7700 15.0925 15.0925 k = 0.2592 0.1496 0.4233 ( 1097 PWs) bands (ev): -30.7749 -30.7749 -12.3346 -12.3346 -11.8833 -11.8833 -11.6372 -11.6372 -7.6027 -7.6027 5.1382 5.1382 6.0823 6.0823 6.2200 6.2200 13.4157 13.4157 13.9166 13.9166 14.7166 14.7166 15.0739 15.0739 k = 0.2537 0.1465 0.4143 ( 1097 PWs) bands (ev): -30.7765 -30.7765 -12.3328 -12.3328 -11.8767 -11.8767 -11.6329 -11.6329 -7.6041 -7.6041 5.1369 5.1369 6.0850 6.0850 6.2430 6.2430 13.3713 13.3713 13.9459 13.9459 14.6632 14.6633 15.0557 15.0557 k = 0.2482 0.1433 0.4052 ( 1097 PWs) bands (ev): -30.7782 -30.7782 -12.3302 -12.3302 -11.8700 -11.8700 -11.6287 -11.6287 -7.6069 -7.6069 5.1389 5.1389 6.0895 6.0895 6.2665 6.2665 13.3288 13.3288 13.9656 13.9656 14.6099 14.6099 15.0382 15.0382 k = 0.2426 0.1401 0.3962 ( 1091 PWs) bands (ev): -30.7800 -30.7800 -12.3265 -12.3265 -11.8632 -11.8632 -11.6246 -11.6246 -7.6109 -7.6109 5.1442 5.1442 6.0956 6.0956 6.2904 6.2904 13.2883 13.2883 13.9756 13.9756 14.5566 14.5566 15.0212 15.0212 k = 0.2371 0.1369 0.3872 ( 1091 PWs) bands (ev): -30.7818 -30.7818 -12.3220 -12.3220 -11.8563 -11.8563 -11.6205 -11.6205 -7.6163 -7.6163 5.1527 5.1527 6.1033 6.1033 6.3147 6.3147 13.2498 13.2498 13.9758 13.9758 14.5035 14.5035 15.0044 15.0044 k = 0.2316 0.1337 0.3782 ( 1095 PWs) bands (ev): -30.7837 -30.7837 -12.3167 -12.3167 -11.8494 -11.8494 -11.6165 -11.6165 -7.6230 -7.6230 5.1645 5.1645 6.1128 6.1128 6.3393 6.3393 13.2134 13.2134 13.9665 13.9665 14.4507 14.4507 14.9873 14.9873 k = 0.2261 0.1305 0.3692 ( 1091 PWs) bands (ev): -30.7856 -30.7856 -12.3103 -12.3103 -11.8425 -11.8425 -11.6125 -11.6125 -7.6309 -7.6309 5.1795 5.1795 6.1239 6.1239 6.3643 6.3643 13.1790 13.1790 13.9485 13.9485 14.3982 14.3982 14.9695 14.9695 k = 0.2206 0.1274 0.3602 ( 1091 PWs) bands (ev): -30.7876 -30.7876 -12.3031 -12.3031 -11.8356 -11.8356 -11.6087 -11.6087 -7.6402 -7.6402 5.1977 5.1977 6.1366 6.1366 6.3895 6.3895 13.1468 13.1468 13.9220 13.9220 14.3460 14.3460 14.9500 14.9500 k = 0.2151 0.1242 0.3512 ( 1091 PWs) bands (ev): -30.7896 -30.7896 -12.2951 -12.2951 -11.8286 -11.8286 -11.6049 -11.6049 -7.6506 -7.6506 5.2192 5.2192 6.1510 6.1510 6.4149 6.4149 13.1166 13.1166 13.8878 13.8878 14.2943 14.2943 14.9283 14.9283 k = 0.2096 0.1210 0.3422 ( 1091 PWs) bands (ev): -30.7916 -30.7916 -12.2862 -12.2862 -11.8216 -11.8216 -11.6012 -11.6012 -7.6623 -7.6623 5.2438 5.2438 6.1669 6.1669 6.4405 6.4405 13.0886 13.0886 13.8466 13.8466 14.2431 14.2431 14.9037 14.9037 k = 0.2040 0.1178 0.3332 ( 1091 PWs) bands (ev): -30.7937 -30.7937 -12.2765 -12.2765 -11.8146 -11.8146 -11.5975 -11.5975 -7.6752 -7.6752 5.2715 5.2715 6.1844 6.1844 6.4662 6.4662 13.0628 13.0628 13.7991 13.7991 14.1924 14.1924 14.8756 14.8756 k = 0.1985 0.1146 0.3242 ( 1085 PWs) bands (ev): -30.7959 -30.7959 -12.2660 -12.2660 -11.8074 -11.8074 -11.5939 -11.5939 -7.6893 -7.6893 5.3024 5.3024 6.2035 6.2035 6.4920 6.4920 13.0390 13.0390 13.7458 13.7458 14.1425 14.1425 14.8437 14.8437 k = 0.1930 0.1114 0.3152 ( 1085 PWs) bands (ev): -30.7980 -30.7980 -12.2547 -12.2547 -11.8004 -11.8004 -11.5904 -11.5904 -7.7044 -7.7044 5.3362 5.3362 6.2240 6.2240 6.5179 6.5179 13.0175 13.0175 13.6873 13.6873 14.0931 14.0931 14.8074 14.8074 k = 0.1875 0.1083 0.3062 ( 1081 PWs) bands (ev): -30.8002 -30.8002 -12.2428 -12.2428 -11.7932 -11.7932 -11.5870 -11.5870 -7.7206 -7.7206 5.3729 5.3729 6.2459 6.2459 6.5437 6.5437 12.9984 12.9984 13.6241 13.6241 14.0446 14.0446 14.7667 14.7667 k = 0.1820 0.1051 0.2972 ( 1081 PWs) bands (ev): -30.8024 -30.8024 -12.2302 -12.2302 -11.7860 -11.7860 -11.5837 -11.5837 -7.7379 -7.7379 5.4126 5.4126 6.2692 6.2692 6.5694 6.5694 12.9813 12.9813 13.5566 13.5566 13.9968 13.9969 14.7215 14.7215 k = 0.1765 0.1019 0.2882 ( 1081 PWs) bands (ev): -30.8047 -30.8047 -12.2171 -12.2171 -11.7788 -11.7788 -11.5805 -11.5805 -7.7560 -7.7560 5.4550 5.4550 6.2937 6.2937 6.5950 6.5950 12.9664 12.9664 13.4853 13.4853 13.9500 13.9500 14.6720 14.6720 k = 0.1710 0.0987 0.2792 ( 1077 PWs) bands (ev): -30.8069 -30.8069 -12.2034 -12.2034 -11.7715 -11.7715 -11.5773 -11.5773 -7.7751 -7.7751 5.5001 5.5001 6.3195 6.3195 6.6204 6.6204 12.9537 12.9537 13.4105 13.4105 13.9040 13.9040 14.6185 14.6185 k = 0.1654 0.0955 0.2702 ( 1077 PWs) bands (ev): -30.8092 -30.8092 -12.1893 -12.1893 -11.7641 -11.7641 -11.5743 -11.5743 -7.7950 -7.7950 5.5477 5.5477 6.3465 6.3465 6.6455 6.6455 12.9432 12.9432 13.3327 13.3327 13.8590 13.8590 14.5614 14.5614 k = 0.1599 0.0923 0.2612 ( 1077 PWs) bands (ev): -30.8114 -30.8114 -12.1748 -12.1748 -11.7566 -11.7566 -11.5714 -11.5714 -7.8156 -7.8156 5.5979 5.5979 6.3745 6.3745 6.6703 6.6703 12.9348 12.9348 13.2521 13.2521 13.8150 13.8150 14.5011 14.5011 k = 0.1544 0.0891 0.2522 ( 1077 PWs) bands (ev): -30.8136 -30.8136 -12.1601 -12.1601 -11.7490 -11.7490 -11.5685 -11.5685 -7.8370 -7.8370 5.6503 5.6503 6.4034 6.4034 6.6948 6.6948 12.9285 12.9285 13.1690 13.1690 13.7720 13.7720 14.4381 14.4381 k = 0.1489 0.0860 0.2431 ( 1077 PWs) bands (ev): -30.8159 -30.8159 -12.1451 -12.1451 -11.7413 -11.7413 -11.5658 -11.5658 -7.8589 -7.8589 5.7050 5.7050 6.4333 6.4333 6.7189 6.7189 12.9242 12.9242 13.0839 13.0839 13.7302 13.7302 14.3731 14.3731 k = 0.1434 0.0828 0.2341 ( 1087 PWs) bands (ev): -30.8181 -30.8181 -12.1301 -12.1301 -11.7334 -11.7334 -11.5632 -11.5632 -7.8813 -7.8813 5.7617 5.7617 6.4639 6.4639 6.7425 6.7425 12.9219 12.9219 12.9971 12.9971 13.6894 13.6894 14.3064 14.3064 k = 0.1379 0.0796 0.2251 ( 1083 PWs) bands (ev): -30.8203 -30.8203 -12.1149 -12.1149 -11.7253 -11.7253 -11.5606 -11.5606 -7.9042 -7.9042 5.8203 5.8203 6.4952 6.4952 6.7656 6.7656 12.9086 12.9086 12.9219 12.9219 13.6500 13.6500 14.2388 14.2388 k = 0.1324 0.0764 0.2161 ( 1087 PWs) bands (ev): -30.8224 -30.8224 -12.0999 -12.0999 -11.7169 -11.7169 -11.5582 -11.5582 -7.9274 -7.9274 5.8806 5.8806 6.5270 6.5270 6.7882 6.7882 12.8194 12.8194 12.9231 12.9231 13.6118 13.6118 14.1705 14.1705 k = 0.1268 0.0732 0.2071 ( 1087 PWs) bands (ev): -30.8245 -30.8245 -12.0851 -12.0851 -11.7084 -11.7084 -11.5558 -11.5558 -7.9509 -7.9509 5.9425 5.9425 6.5592 6.5592 6.8101 6.8101 12.7293 12.7293 12.9263 12.9263 13.5748 13.5748 14.1022 14.1022 k = 0.1213 0.0700 0.1981 ( 1087 PWs) bands (ev): -30.8266 -30.8266 -12.0705 -12.0705 -11.6995 -11.6995 -11.5535 -11.5535 -7.9745 -7.9745 6.0056 6.0056 6.5917 6.5917 6.8314 6.8314 12.6387 12.6387 12.9312 12.9312 13.5392 13.5392 14.0342 14.0342 k = 0.1158 0.0669 0.1891 ( 1087 PWs) bands (ev): -30.8286 -30.8286 -12.0562 -12.0562 -11.6904 -11.6904 -11.5513 -11.5513 -7.9981 -7.9981 6.0699 6.0699 6.6244 6.6244 6.8520 6.8520 12.5481 12.5481 12.9376 12.9376 13.5049 13.5049 13.9669 13.9669 k = 0.1103 0.0637 0.1801 ( 1085 PWs) bands (ev): -30.8306 -30.8306 -12.0423 -12.0423 -11.6810 -11.6810 -11.5492 -11.5492 -8.0217 -8.0217 6.1351 6.1351 6.6570 6.6570 6.8719 6.8719 12.4576 12.4576 12.9455 12.9455 13.4719 13.4719 13.9006 13.9006 k = 0.1048 0.0605 0.1711 ( 1081 PWs) bands (ev): -30.8325 -30.8325 -12.0290 -12.0290 -11.6714 -11.6714 -11.5472 -11.5472 -8.0452 -8.0452 6.2009 6.2009 6.6895 6.6895 6.8910 6.8910 12.3677 12.3677 12.9546 12.9546 13.4404 13.4404 13.8356 13.8356 k = 0.0993 0.0573 0.1621 ( 1081 PWs) bands (ev): -30.8344 -30.8344 -12.0163 -12.0163 -11.6615 -11.6615 -11.5453 -11.5453 -8.0684 -8.0684 6.2670 6.2670 6.7217 6.7217 6.9093 6.9093 12.2786 12.2786 12.9649 12.9649 13.4103 13.4103 13.7721 13.7721 k = 0.0938 0.0541 0.1531 ( 1081 PWs) bands (ev): -30.8362 -30.8362 -12.0043 -12.0043 -11.6514 -11.6514 -11.5435 -11.5435 -8.0911 -8.0911 6.3331 6.3331 6.7535 6.7535 6.9267 6.9267 12.1908 12.1908 12.9761 12.9761 13.3817 13.3817 13.7104 13.7104 k = 0.0882 0.0509 0.1441 ( 1083 PWs) bands (ev): -30.8379 -30.8379 -11.9930 -11.9930 -11.6412 -11.6412 -11.5418 -11.5418 -8.1134 -8.1134 6.3990 6.3990 6.7846 6.7846 6.9433 6.9433 12.1045 12.1045 12.9881 12.9881 13.3546 13.3546 13.6509 13.6509 k = 0.0827 0.0478 0.1351 ( 1083 PWs) bands (ev): -30.8396 -30.8396 -11.9824 -11.9824 -11.6308 -11.6308 -11.5401 -11.5401 -8.1351 -8.1351 6.4642 6.4642 6.8149 6.8149 6.9591 6.9591 12.0202 12.0202 13.0006 13.0006 13.3291 13.3291 13.5937 13.5937 k = 0.0772 0.0446 0.1261 ( 1077 PWs) bands (ev): -30.8411 -30.8411 -11.9725 -11.9725 -11.6204 -11.6204 -11.5386 -11.5386 -8.1561 -8.1561 6.5284 6.5284 6.8443 6.8443 6.9739 6.9739 11.9382 11.9382 13.0137 13.0137 13.3051 13.3051 13.5392 13.5392 k = 0.0717 0.0414 0.1171 ( 1085 PWs) bands (ev): -30.8426 -30.8426 -11.9636 -11.9636 -11.6102 -11.6102 -11.5372 -11.5372 -8.1763 -8.1763 6.5912 6.5912 6.8726 6.8726 6.9878 6.9878 11.8588 11.8588 13.0269 13.0269 13.2826 13.2826 13.4873 13.4873 k = 0.0662 0.0382 0.1081 ( 1087 PWs) bands (ev): -30.8440 -30.8440 -11.9554 -11.9554 -11.6001 -11.6001 -11.5359 -11.5359 -8.1955 -8.1955 6.6522 6.6522 6.8995 6.8995 7.0009 7.0009 11.7825 11.7825 13.0403 13.0403 13.2617 13.2617 13.4384 13.4384 k = 0.0607 0.0350 0.0991 ( 1089 PWs) bands (ev): -30.8453 -30.8453 -11.9479 -11.9479 -11.5902 -11.5902 -11.5347 -11.5347 -8.2136 -8.2136 6.7108 6.7108 6.9250 6.9250 7.0130 7.0130 11.7099 11.7099 13.0536 13.0536 13.2424 13.2424 13.3926 13.3926 k = 0.0551 0.0318 0.0901 ( 1089 PWs) bands (ev): -30.8465 -30.8465 -11.9412 -11.9412 -11.5807 -11.5807 -11.5336 -11.5336 -8.2306 -8.2306 6.7667 6.7667 6.9489 6.9489 7.0241 7.0241 11.6412 11.6412 13.0665 13.0665 13.2247 13.2247 13.3502 13.3502 k = 0.0496 0.0287 0.0810 ( 1085 PWs) bands (ev): -30.8475 -30.8475 -11.9352 -11.9352 -11.5717 -11.5717 -11.5326 -11.5326 -8.2463 -8.2463 6.8192 6.8192 6.9711 6.9711 7.0345 7.0345 11.5770 11.5770 13.0788 13.0788 13.2088 13.2088 13.3114 13.3114 k = 0.0441 0.0255 0.0720 ( 1087 PWs) bands (ev): -30.8485 -30.8485 -11.9300 -11.9300 -11.5633 -11.5633 -11.5317 -11.5317 -8.2607 -8.2607 6.8679 6.8679 6.9913 6.9913 7.0439 7.0439 11.5178 11.5178 13.0905 13.0905 13.1944 13.1944 13.2762 13.2762 k = 0.0386 0.0223 0.0630 ( 1081 PWs) bands (ev): -30.8494 -30.8494 -11.9253 -11.9253 -11.5555 -11.5555 -11.5308 -11.5308 -8.2736 -8.2736 6.9121 6.9121 7.0096 7.0096 7.0525 7.0525 11.4640 11.4640 13.1013 13.1013 13.1818 13.1818 13.2449 13.2449 k = 0.0331 0.0191 0.0540 ( 1081 PWs) bands (ev): -30.8502 -30.8502 -11.9214 -11.9214 -11.5486 -11.5486 -11.5301 -11.5301 -8.2849 -8.2849 6.9511 6.9511 7.0258 7.0258 7.0603 7.0603 11.4162 11.4162 13.1110 13.1110 13.1707 13.1707 13.2175 13.2175 k = 0.0276 0.0159 0.0450 ( 1073 PWs) bands (ev): -30.8508 -30.8508 -11.9181 -11.9181 -11.5425 -11.5425 -11.5295 -11.5295 -8.2947 -8.2947 6.9841 6.9841 7.0403 7.0403 7.0674 7.0674 11.3748 11.3748 13.1195 13.1195 13.1613 13.1613 13.1943 13.1943 k = 0.0221 0.0127 0.0360 ( 1067 PWs) bands (ev): -30.8513 -30.8513 -11.9154 -11.9154 -11.5374 -11.5374 -11.5290 -11.5290 -8.3028 -8.3028 7.0102 7.0102 7.0535 7.0535 7.0737 7.0737 11.3402 11.3402 13.1264 13.1264 13.1536 13.1536 13.1755 13.1755 k = 0.0165 0.0096 0.0270 ( 1067 PWs) bands (ev): -30.8517 -30.8517 -11.9134 -11.9134 -11.5334 -11.5334 -11.5286 -11.5286 -8.3091 -8.3091 7.0286 7.0286 7.0658 7.0658 7.0789 7.0789 11.3129 11.3129 13.1318 13.1318 13.1473 13.1473 13.1610 13.1610 k = 0.0110 0.0064 0.0180 ( 1067 PWs) bands (ev): -30.8520 -30.8520 -11.9119 -11.9119 -11.5305 -11.5305 -11.5284 -11.5284 -8.3137 -8.3137 7.0397 7.0397 7.0765 7.0765 7.0830 7.0830 11.2931 11.2931 13.1352 13.1352 13.1423 13.1423 13.1517 13.1517 k = 0.0055 0.0032 0.0090 ( 1067 PWs) bands (ev): -30.8522 -30.8522 -11.9111 -11.9111 -11.5287 -11.5287 -11.5282 -11.5282 -8.3164 -8.3164 7.0455 7.0455 7.0839 7.0839 7.0856 7.0856 11.2812 11.2812 13.1366 13.1367 13.1384 13.1384 13.1476 13.1476 k = 0.0000 0.0000 0.0000 ( 1067 PWs) bands (ev): -30.8523 -30.8523 -11.9108 -11.9108 -11.5282 -11.5282 -11.5282 -11.5282 -8.3173 -8.3173 7.0473 7.0473 7.0865 7.0865 7.0865 7.0865 11.2772 11.2772 13.1369 13.1369 13.1369 13.1369 13.1467 13.1467 k = 0.0000 0.0000 0.0000 ( 1067 PWs) bands (ev): -30.8523 -30.8523 -11.9108 -11.9108 -11.5282 -11.5282 -11.5282 -11.5282 -8.3173 -8.3173 7.0473 7.0473 7.0865 7.0865 7.0865 7.0865 11.2772 11.2772 13.1369 13.1369 13.1369 13.1369 13.1467 13.1467 k = 0.0089 0.0052 0.0036 ( 1067 PWs) bands (ev): -30.8522 -30.8522 -11.9111 -11.9111 -11.5287 -11.5287 -11.5282 -11.5282 -8.3164 -8.3164 7.0456 7.0456 7.0841 7.0841 7.0854 7.0854 11.2811 11.2811 13.1370 13.1370 13.1382 13.1382 13.1475 13.1475 k = 0.0179 0.0103 0.0073 ( 1067 PWs) bands (ev): -30.8520 -30.8520 -11.9119 -11.9119 -11.5305 -11.5305 -11.5283 -11.5283 -8.3137 -8.3137 7.0401 7.0401 7.0772 7.0772 7.0823 7.0823 11.2929 11.2929 13.1368 13.1368 13.1420 13.1420 13.1503 13.1503 k = 0.0268 0.0155 0.0109 ( 1067 PWs) bands (ev): -30.8517 -30.8517 -11.9133 -11.9133 -11.5334 -11.5334 -11.5285 -11.5285 -8.3092 -8.3092 7.0299 7.0299 7.0670 7.0670 7.0772 7.0772 11.3123 11.3123 13.1356 13.1356 13.1483 13.1483 13.1560 13.1560 k = 0.0357 0.0206 0.0146 ( 1067 PWs) bands (ev): -30.8513 -30.8513 -11.9153 -11.9153 -11.5375 -11.5375 -11.5287 -11.5287 -8.3030 -8.3030 7.0136 7.0136 7.0550 7.0550 7.0700 7.0700 11.3393 11.3393 13.1334 13.1334 13.1572 13.1572 13.1644 13.1644 k = 0.0446 0.0258 0.0182 ( 1073 PWs) bands (ev): -30.8508 -30.8508 -11.9180 -11.9180 -11.5427 -11.5427 -11.5291 -11.5291 -8.2950 -8.2950 6.9903 6.9903 7.0423 7.0423 7.0609 7.0609 11.3736 11.3736 13.1302 13.1302 13.1685 13.1685 13.1755 13.1755 k = 0.0536 0.0309 0.0219 ( 1073 PWs) bands (ev): -30.8502 -30.8502 -11.9212 -11.9212 -11.5487 -11.5487 -11.5295 -11.5295 -8.2854 -8.2854 6.9604 6.9604 7.0291 7.0291 7.0498 7.0498 11.4148 11.4148 13.1266 13.1266 13.1823 13.1823 13.1892 13.1892 k = 0.0625 0.0361 0.0255 ( 1085 PWs) bands (ev): -30.8494 -30.8494 -11.9252 -11.9252 -11.5559 -11.5559 -11.5300 -11.5300 -8.2741 -8.2741 6.9246 6.9246 7.0149 7.0149 7.0369 7.0369 11.4626 11.4626 13.1226 13.1226 13.1985 13.1985 13.2052 13.2052 k = 0.0714 0.0412 0.0292 ( 1085 PWs) bands (ev): -30.8486 -30.8486 -11.9298 -11.9298 -11.5637 -11.5637 -11.5305 -11.5305 -8.2613 -8.2613 6.8838 6.8838 6.9994 6.9994 7.0221 7.0221 11.5166 11.5166 13.1182 13.1182 13.2172 13.2172 13.2239 13.2239 k = 0.0804 0.0464 0.0328 ( 1085 PWs) bands (ev): -30.8476 -30.8476 -11.9351 -11.9351 -11.5722 -11.5722 -11.5311 -11.5311 -8.2470 -8.2470 6.8385 6.8385 6.9825 6.9825 7.0057 7.0057 11.5764 11.5764 13.1138 13.1138 13.2383 13.2383 13.2449 13.2449 k = 0.0893 0.0515 0.0365 ( 1091 PWs) bands (ev): -30.8466 -30.8466 -11.9413 -11.9413 -11.5813 -11.5813 -11.5318 -11.5318 -8.2313 -8.2313 6.7891 6.7891 6.9641 6.9641 6.9876 6.9876 11.6416 11.6416 13.1092 13.1092 13.2618 13.2618 13.2683 13.2683 k = 0.0982 0.0567 0.0401 ( 1085 PWs) bands (ev): -30.8454 -30.8454 -11.9481 -11.9481 -11.5908 -11.5908 -11.5325 -11.5325 -8.2142 -8.2142 6.7362 6.7362 6.9444 6.9444 6.9679 6.9679 11.7117 11.7117 13.1050 13.1050 13.2876 13.2876 13.2941 13.2941 k = 0.1071 0.0619 0.0437 ( 1085 PWs) bands (ev): -30.8441 -30.8441 -11.9558 -11.9558 -11.6007 -11.6007 -11.5333 -11.5333 -8.1959 -8.1959 6.6802 6.6802 6.9232 6.9232 6.9468 6.9468 11.7864 11.7864 13.1011 13.1011 13.3156 13.3156 13.3221 13.3221 k = 0.1161 0.0670 0.0474 ( 1082 PWs) bands (ev): -30.8428 -30.8428 -11.9644 -11.9644 -11.6108 -11.6108 -11.5341 -11.5341 -8.1764 -8.1764 6.6215 6.6215 6.9008 6.9008 6.9244 6.9244 11.8652 11.8652 13.0977 13.0977 13.3458 13.3458 13.3522 13.3522 k = 0.1250 0.0722 0.0510 ( 1076 PWs) bands (ev): -30.8413 -30.8413 -11.9739 -11.9739 -11.6210 -11.6210 -11.5350 -11.5350 -8.1559 -8.1559 6.5605 6.5605 6.8772 6.8772 6.9007 6.9007 11.9477 11.9477 13.0949 13.0949 13.3781 13.3781 13.3846 13.3846 k = 0.1339 0.0773 0.0547 ( 1076 PWs) bands (ev): -30.8398 -30.8398 -11.9844 -11.9844 -11.6312 -11.6312 -11.5359 -11.5359 -8.1344 -8.1344 6.4974 6.4974 6.8525 6.8525 6.8759 6.8759 12.0335 12.0335 13.0929 13.0929 13.4125 13.4125 13.4189 13.4189 k = 0.1429 0.0825 0.0583 ( 1073 PWs) bands (ev): -30.8382 -30.8382 -11.9958 -11.9958 -11.6413 -11.6413 -11.5369 -11.5369 -8.1120 -8.1120 6.4327 6.4327 6.8268 6.8268 6.8500 6.8500 12.1222 12.1222 13.0921 13.0921 13.4490 13.4490 13.4553 13.4553 k = 0.1518 0.0876 0.0620 ( 1080 PWs) bands (ev): -30.8365 -30.8365 -12.0083 -12.0083 -11.6512 -11.6512 -11.5380 -11.5380 -8.0888 -8.0888 6.3667 6.3667 6.8002 6.8002 6.8233 6.8233 12.2133 12.2133 13.0923 13.0923 13.4872 13.4872 13.4936 13.4936 k = 0.1607 0.0928 0.0656 ( 1080 PWs) bands (ev): -30.8348 -30.8348 -12.0216 -12.0216 -11.6608 -11.6608 -11.5390 -11.5390 -8.0650 -8.0650 6.2996 6.2996 6.7729 6.7729 6.7957 6.7957 12.3066 12.3066 13.0942 13.0942 13.5274 13.5274 13.5337 13.5337 k = 0.1696 0.0979 0.0693 ( 1086 PWs) bands (ev): -30.8330 -30.8330 -12.0359 -12.0359 -11.6700 -11.6700 -11.5402 -11.5402 -8.0405 -8.0405 6.2317 6.2317 6.7448 6.7448 6.7674 6.7674 12.4014 12.4014 13.0978 13.0978 13.5692 13.5692 13.5756 13.5756 k = 0.1786 0.1031 0.0729 ( 1092 PWs) bands (ev): -30.8311 -30.8311 -12.0511 -12.0511 -11.6788 -11.6788 -11.5414 -11.5414 -8.0156 -8.0156 6.1632 6.1632 6.7162 6.7162 6.7386 6.7386 12.4974 12.4974 13.1035 13.1035 13.6127 13.6127 13.6191 13.6191 k = 0.1875 0.1083 0.0765 ( 1092 PWs) bands (ev): -30.8292 -30.8292 -12.0671 -12.0671 -11.6872 -11.6872 -11.5426 -11.5426 -7.9902 -7.9902 6.0945 6.0945 6.6871 6.6871 6.7093 6.7093 12.5938 12.5938 13.1118 13.1118 13.6579 13.6579 13.6643 13.6643 k = 0.1964 0.1134 0.0802 ( 1095 PWs) bands (ev): -30.8272 -30.8272 -12.0838 -12.0838 -11.6951 -11.6951 -11.5438 -11.5438 -7.9645 -7.9645 6.0257 6.0257 6.6576 6.6576 6.6796 6.6796 12.6897 12.6897 13.1233 13.1233 13.7046 13.7046 13.7110 13.7110 k = 0.2054 0.1186 0.0838 ( 1092 PWs) bands (ev): -30.8252 -30.8252 -12.1011 -12.1011 -11.7024 -11.7024 -11.5450 -11.5450 -7.9386 -7.9386 5.9570 5.9570 6.6279 6.6279 6.6496 6.6496 12.7837 12.7837 13.1393 13.1393 13.7526 13.7526 13.7590 13.7590 k = 0.2143 0.1237 0.0875 ( 1089 PWs) bands (ev): -30.8232 -30.8232 -12.1190 -12.1190 -11.7094 -11.7094 -11.5462 -11.5462 -7.9125 -7.9125 5.8887 5.8887 6.5980 6.5980 6.6195 6.6195 12.8733 12.8733 13.1622 13.1622 13.8018 13.8018 13.8083 13.8083 k = 0.2232 0.1289 0.0911 ( 1089 PWs) bands (ev): -30.8211 -30.8211 -12.1374 -12.1374 -11.7159 -11.7159 -11.5475 -11.5475 -7.8864 -7.8864 5.8208 5.8208 6.5681 6.5681 6.5894 6.5894 12.9544 12.9544 13.1957 13.1957 13.8522 13.8522 13.8587 13.8587 k = 0.2321 0.1340 0.0948 ( 1089 PWs) bands (ev): -30.8190 -30.8190 -12.1562 -12.1562 -11.7219 -11.7219 -11.5487 -11.5487 -7.8603 -7.8603 5.7536 5.7536 6.5382 6.5382 6.5592 6.5592 13.0212 13.0212 13.2453 13.2453 13.9036 13.9036 13.9102 13.9102 k = 0.2411 0.1392 0.0984 ( 1089 PWs) bands (ev): -30.8169 -30.8169 -12.1753 -12.1753 -11.7276 -11.7276 -11.5500 -11.5500 -7.8343 -7.8343 5.6873 5.6873 6.5085 6.5085 6.5293 6.5293 13.0714 13.0714 13.3131 13.3131 13.9559 13.9559 13.9625 13.9625 k = 0.2500 0.1443 0.1021 ( 1089 PWs) bands (ev): -30.8148 -30.8148 -12.1946 -12.1946 -11.7329 -11.7329 -11.5513 -11.5513 -7.8084 -7.8084 5.6219 5.6219 6.4789 6.4789 6.4995 6.4995 13.1091 13.1091 13.3949 13.3949 14.0089 14.0089 14.0156 14.0156 k = 0.2589 0.1495 0.1057 ( 1083 PWs) bands (ev): -30.8127 -30.8127 -12.2139 -12.2139 -11.7378 -11.7378 -11.5525 -11.5525 -7.7828 -7.7828 5.5576 5.5576 6.4497 6.4497 6.4700 6.4700 13.1400 13.1400 13.4846 13.4846 14.0626 14.0626 14.0693 14.0693 k = 0.2679 0.1546 0.1094 ( 1083 PWs) bands (ev): -30.8105 -30.8105 -12.2333 -12.2333 -11.7424 -11.7424 -11.5538 -11.5538 -7.7575 -7.7575 5.4946 5.4946 6.4208 6.4208 6.4410 6.4410 13.1679 13.1679 13.5780 13.5780 14.1165 14.1165 14.1234 14.1234 k = 0.2768 0.1598 0.1130 ( 1089 PWs) bands (ev): -30.8085 -30.8085 -12.2526 -12.2526 -11.7467 -11.7467 -11.5551 -11.5551 -7.7326 -7.7326 5.4330 5.4330 6.3925 6.3925 6.4124 6.4124 13.1949 13.1949 13.6729 13.6729 14.1707 14.1707 14.1777 14.1777 k = 0.2857 0.1650 0.1166 ( 1089 PWs) bands (ev): -30.8064 -30.8064 -12.2718 -12.2718 -11.7508 -11.7508 -11.5563 -11.5563 -7.7081 -7.7081 5.3729 5.3729 6.3646 6.3646 6.3843 6.3843 13.2219 13.2219 13.7679 13.7679 14.2251 14.2251 14.2321 14.2321 k = 0.2946 0.1701 0.1203 ( 1089 PWs) bands (ev): -30.8043 -30.8043 -12.2906 -12.2906 -11.7545 -11.7545 -11.5576 -11.5576 -7.6842 -7.6842 5.3144 5.3144 6.3374 6.3374 6.3569 6.3569 13.2495 13.2495 13.8622 13.8622 14.2793 14.2793 14.2865 14.2865 k = 0.3036 0.1753 0.1239 ( 1089 PWs) bands (ev): -30.8023 -30.8023 -12.3092 -12.3092 -11.7580 -11.7580 -11.5588 -11.5588 -7.6608 -7.6608 5.2576 5.2576 6.3108 6.3108 6.3301 6.3301 13.2779 13.2779 13.9550 13.9550 14.3332 14.3332 14.3405 14.3405 k = 0.3125 0.1804 0.1276 ( 1089 PWs) bands (ev): -30.8003 -30.8003 -12.3274 -12.3274 -11.7613 -11.7613 -11.5600 -11.5600 -7.6380 -7.6380 5.2026 5.2026 6.2850 6.2850 6.3041 6.3041 13.3072 13.3072 14.0461 14.0461 14.3867 14.3867 14.3941 14.3941 k = 0.3214 0.1856 0.1312 ( 1089 PWs) bands (ev): -30.7984 -30.7984 -12.3451 -12.3451 -11.7644 -11.7644 -11.5611 -11.5611 -7.6159 -7.6159 5.1495 5.1495 6.2600 6.2600 6.2789 6.2789 13.3373 13.3373 14.1349 14.1349 14.4395 14.4395 14.4471 14.4471 k = 0.3304 0.1907 0.1349 ( 1089 PWs) bands (ev): -30.7965 -30.7965 -12.3623 -12.3623 -11.7672 -11.7672 -11.5622 -11.5622 -7.5946 -7.5946 5.0985 5.0985 6.2359 6.2359 6.2546 6.2546 13.3683 13.3683 14.2211 14.2211 14.4914 14.4914 14.4992 14.4992 k = 0.3393 0.1959 0.1385 ( 1089 PWs) bands (ev): -30.7947 -30.7947 -12.3789 -12.3789 -11.7699 -11.7699 -11.5633 -11.5633 -7.5740 -7.5740 5.0496 5.0496 6.2127 6.2127 6.2313 6.2313 13.3999 13.3999 14.3044 14.3044 14.5423 14.5423 14.5502 14.5502 k = 0.3482 0.2010 0.1422 ( 1089 PWs) bands (ev): -30.7929 -30.7929 -12.3949 -12.3949 -11.7724 -11.7724 -11.5644 -11.5644 -7.5543 -7.5543 5.0028 5.0028 6.1905 6.1905 6.2089 6.2089 13.4321 13.4321 14.3844 14.3844 14.5919 14.5919 14.5999 14.5999 k = 0.3571 0.2062 0.1458 ( 1089 PWs) bands (ev): -30.7912 -30.7912 -12.4103 -12.4103 -11.7747 -11.7747 -11.5654 -11.5654 -7.5355 -7.5355 4.9583 4.9583 6.1693 6.1693 6.1875 6.1875 13.4646 13.4646 14.4610 14.4610 14.6400 14.6400 14.6482 14.6482 k = 0.3661 0.2114 0.1494 ( 1089 PWs) bands (ev): -30.7896 -30.7896 -12.4249 -12.4249 -11.7768 -11.7768 -11.5664 -11.5664 -7.5176 -7.5176 4.9161 4.9161 6.1491 6.1491 6.1672 6.1672 13.4973 13.4973 14.5338 14.5338 14.6865 14.6865 14.6948 14.6948 k = 0.3750 0.2165 0.1531 ( 1095 PWs) bands (ev): -30.7880 -30.7880 -12.4389 -12.4389 -11.7788 -11.7788 -11.5673 -11.5673 -7.5006 -7.5006 4.8764 4.8764 6.1301 6.1301 6.1480 6.1480 13.5297 13.5297 14.6026 14.6026 14.7310 14.7310 14.7395 14.7395 k = 0.3839 0.2217 0.1567 ( 1101 PWs) bands (ev): -30.7866 -30.7866 -12.4521 -12.4521 -11.7807 -11.7807 -11.5682 -11.5682 -7.4847 -7.4847 4.8390 4.8390 6.1122 6.1122 6.1300 6.1300 13.5619 13.5619 14.6671 14.6671 14.7735 14.7735 14.7821 14.7821 k = 0.3929 0.2268 0.1604 ( 1095 PWs) bands (ev): -30.7852 -30.7852 -12.4642 -12.4642 -11.7823 -11.7823 -11.5689 -11.5689 -7.4698 -7.4698 4.8042 4.8042 6.0955 6.0955 6.1132 6.1132 13.5935 13.5935 14.7274 14.7274 14.8139 14.8139 14.8226 14.8226 k = 0.4018 0.2320 0.1640 ( 1095 PWs) bands (ev): -30.7839 -30.7839 -12.4756 -12.4756 -11.7838 -11.7838 -11.5697 -11.5697 -7.4560 -7.4560 4.7720 4.7720 6.0800 6.0800 6.0976 6.0976 13.6242 13.6242 14.7830 14.7830 14.8516 14.8516 14.8605 14.8605 k = 0.4107 0.2371 0.1677 ( 1095 PWs) bands (ev): -30.7827 -30.7827 -12.4861 -12.4861 -11.7852 -11.7852 -11.5704 -11.5704 -7.4432 -7.4432 4.7424 4.7424 6.0657 6.0657 6.0832 6.0832 13.6537 13.6537 14.8340 14.8340 14.8867 14.8867 14.8957 14.8957 k = 0.4196 0.2423 0.1713 ( 1095 PWs) bands (ev): -30.7816 -30.7816 -12.4956 -12.4956 -11.7865 -11.7865 -11.5710 -11.5710 -7.4316 -7.4316 4.7155 4.7155 6.0528 6.0528 6.0702 6.0702 13.6817 13.6817 14.8801 14.8801 14.9190 14.9190 14.9281 14.9282 k = 0.4286 0.2474 0.1750 ( 1095 PWs) bands (ev): -30.7807 -30.7807 -12.5043 -12.5043 -11.7876 -11.7876 -11.5716 -11.5716 -7.4212 -7.4212 4.6914 4.6914 6.0411 6.0411 6.0584 6.0584 13.7078 13.7078 14.9215 14.9215 14.9484 14.9484 14.9576 14.9576 k = 0.4375 0.2526 0.1786 ( 1089 PWs) bands (ev): -30.7798 -30.7798 -12.5118 -12.5118 -11.7885 -11.7885 -11.5721 -11.5721 -7.4119 -7.4119 4.6700 4.6700 6.0308 6.0308 6.0480 6.0480 13.7318 13.7318 14.9579 14.9579 14.9746 14.9746 14.9840 14.9840 k = 0.4464 0.2577 0.1823 ( 1086 PWs) bands (ev): -30.7790 -30.7790 -12.5184 -12.5184 -11.7894 -11.7894 -11.5726 -11.5726 -7.4038 -7.4038 4.6513 4.6513 6.0218 6.0218 6.0389 6.0389 13.7535 13.7535 14.9894 14.9894 14.9976 14.9976 15.0071 15.0071 k = 0.4554 0.2629 0.1859 ( 1086 PWs) bands (ev): -30.7784 -30.7784 -12.5241 -12.5241 -11.7901 -11.7901 -11.5729 -11.5729 -7.3969 -7.3969 4.6355 4.6355 6.0141 6.0141 6.0312 6.0312 13.7723 13.7723 15.0160 15.0160 15.0173 15.0173 15.0268 15.0268 k = 0.4643 0.2681 0.1895 ( 1086 PWs) bands (ev): -30.7778 -30.7778 -12.5287 -12.5287 -11.7907 -11.7907 -11.5733 -11.5733 -7.3913 -7.3913 4.6225 4.6225 6.0078 6.0078 6.0249 6.0249 13.7880 13.7880 15.0335 15.0335 15.0377 15.0377 15.0431 15.0431 k = 0.4732 0.2732 0.1932 ( 1086 PWs) bands (ev): -30.7774 -30.7774 -12.5324 -12.5324 -11.7911 -11.7911 -11.5735 -11.5735 -7.3869 -7.3869 4.6124 4.6124 6.0029 6.0029 6.0200 6.0200 13.8005 13.8005 15.0463 15.0463 15.0545 15.0545 15.0559 15.0559 k = 0.4821 0.2784 0.1968 ( 1086 PWs) bands (ev): -30.7771 -30.7771 -12.5350 -12.5350 -11.7914 -11.7914 -11.5737 -11.5737 -7.3837 -7.3837 4.6052 4.6052 5.9994 5.9994 6.0165 6.0165 13.8096 13.8096 15.0554 15.0554 15.0650 15.0650 15.0665 15.0665 k = 0.4911 0.2835 0.2005 ( 1086 PWs) bands (ev): -30.7769 -30.7769 -12.5365 -12.5365 -11.7916 -11.7916 -11.5738 -11.5738 -7.3818 -7.3818 4.6008 4.6008 5.9973 5.9973 6.0143 6.0143 13.8151 13.8151 15.0609 15.0609 15.0705 15.0705 15.0737 15.0737 k = 0.5000 0.2887 0.2041 ( 1068 PWs) bands (ev): -30.7768 -30.7768 -12.5370 -12.5370 -11.7915 -11.7915 -11.5736 -11.5736 -7.3812 -7.3812 4.5994 4.5994 5.9967 5.9967 6.0137 6.0137 13.8170 13.8170 15.0629 15.0629 15.0726 15.0726 15.0761 15.0761 k = 0.5000 0.2887 0.2041 ( 1068 PWs) bands (ev): -30.7768 -30.7768 -12.5370 -12.5370 -11.7915 -11.7915 -11.5736 -11.5736 -7.3812 -7.3812 4.5994 4.5994 5.9967 5.9967 6.0137 6.0137 13.8170 13.8170 15.0629 15.0629 15.0726 15.0726 15.0761 15.0761 k = 0.5031 0.2797 0.2092 ( 1082 PWs) bands (ev): -30.7768 -30.7768 -12.5367 -12.5367 -11.7918 -11.7918 -11.5740 -11.5740 -7.3817 -7.3817 4.6006 4.6006 5.9968 5.9968 6.0138 6.0138 13.8166 13.8166 14.9984 14.9984 15.0680 15.0680 15.1443 15.1443 k = 0.5062 0.2706 0.2143 ( 1086 PWs) bands (ev): -30.7768 -30.7768 -12.5357 -12.5357 -11.7924 -11.7924 -11.5747 -11.5747 -7.3831 -7.3831 4.6041 4.6041 5.9973 5.9973 6.0143 6.0143 13.8157 13.8157 14.9248 14.9248 15.0693 15.0693 15.2147 15.2147 k = 0.5094 0.2616 0.2194 ( 1086 PWs) bands (ev): -30.7766 -30.7766 -12.5341 -12.5341 -11.7933 -11.7933 -11.5758 -11.5758 -7.3855 -7.3855 4.6099 4.6099 5.9980 5.9980 6.0151 6.0151 13.8140 13.8140 14.8510 14.8510 15.0715 15.0715 15.2831 15.2831 k = 0.5125 0.2526 0.2245 ( 1086 PWs) bands (ev): -30.7765 -30.7765 -12.5318 -12.5318 -11.7946 -11.7946 -11.5773 -11.5773 -7.3888 -7.3888 4.6180 4.6180 5.9990 5.9990 6.0164 6.0164 13.8116 13.8116 14.7775 14.7775 15.0746 15.0746 15.3486 15.3486 k = 0.5156 0.2436 0.2296 ( 1086 PWs) bands (ev): -30.7762 -30.7762 -12.5289 -12.5289 -11.7962 -11.7962 -11.5792 -11.5792 -7.3931 -7.3931 4.6284 4.6284 6.0000 6.0000 6.0182 6.0182 13.8085 13.8085 14.7047 14.7047 15.0786 15.0786 15.4105 15.4105 k = 0.5188 0.2345 0.2347 ( 1086 PWs) bands (ev): -30.7759 -30.7759 -12.5253 -12.5253 -11.7981 -11.7981 -11.5815 -11.5815 -7.3983 -7.3983 4.6410 4.6410 6.0011 6.0011 6.0205 6.0205 13.8043 13.8043 14.6330 14.6330 15.0835 15.0835 15.4679 15.4679 k = 0.5219 0.2255 0.2398 ( 1090 PWs) bands (ev): -30.7756 -30.7756 -12.5211 -12.5211 -11.8005 -11.8005 -11.5843 -11.5843 -7.4043 -7.4043 4.6558 4.6558 6.0021 6.0021 6.0234 6.0234 13.7991 13.7991 14.5626 14.5626 15.0892 15.0892 15.5199 15.5199 k = 0.5250 0.2165 0.2449 ( 1086 PWs) bands (ev): -30.7752 -30.7752 -12.5163 -12.5163 -11.8031 -11.8031 -11.5873 -11.5873 -7.4113 -7.4113 4.6728 4.6728 6.0030 6.0030 6.0271 6.0271 13.7925 13.7925 14.4943 14.4943 15.0960 15.0960 15.5660 15.5660 k = 0.5281 0.2075 0.2501 ( 1088 PWs) bands (ev): -30.7748 -30.7748 -12.5110 -12.5110 -11.8062 -11.8062 -11.5907 -11.5907 -7.4190 -7.4190 4.6918 4.6918 6.0037 6.0037 6.0313 6.0313 13.7840 13.7840 14.4284 14.4284 15.1037 15.1037 15.6054 15.6054 k = 0.5312 0.1985 0.2552 ( 1092 PWs) bands (ev): -30.7743 -30.7743 -12.5050 -12.5050 -11.8096 -11.8096 -11.5945 -11.5945 -7.4276 -7.4276 4.7129 4.7129 6.0043 6.0043 6.0362 6.0362 13.7731 13.7731 14.3659 14.3659 15.1121 15.1121 15.6377 15.6377 k = 0.5344 0.1894 0.2603 ( 1094 PWs) bands (ev): -30.7738 -30.7738 -12.4985 -12.4985 -11.8133 -11.8133 -11.5985 -11.5985 -7.4369 -7.4369 4.7359 4.7359 6.0047 6.0047 6.0417 6.0417 13.7590 13.7590 14.3076 14.3076 15.1215 15.1215 15.6627 15.6627 k = 0.5375 0.1804 0.2654 ( 1096 PWs) bands (ev): -30.7732 -30.7732 -12.4914 -12.4914 -11.8174 -11.8174 -11.6028 -11.6028 -7.4469 -7.4469 4.7608 4.7608 6.0050 6.0050 6.0478 6.0478 13.7408 13.7408 14.2546 14.2546 15.1320 15.1320 15.6805 15.6805 k = 0.5406 0.1714 0.2705 ( 1096 PWs) bands (ev): -30.7727 -30.7727 -12.4838 -12.4838 -11.8217 -11.8217 -11.6073 -11.6073 -7.4577 -7.4577 4.7874 4.7874 6.0051 6.0051 6.0544 6.0544 13.7175 13.7175 14.2081 14.2081 15.1434 15.1435 15.6912 15.6912 k = 0.5437 0.1624 0.2756 ( 1096 PWs) bands (ev): -30.7720 -30.7720 -12.4757 -12.4757 -11.8264 -11.8264 -11.6120 -11.6120 -7.4690 -7.4690 4.8158 4.8158 6.0050 6.0050 6.0615 6.0615 13.6879 13.6879 14.1692 14.1692 15.1558 15.1558 15.6955 15.6955 k = 0.5469 0.1534 0.2807 ( 1096 PWs) bands (ev): -30.7714 -30.7714 -12.4672 -12.4672 -11.8314 -11.8314 -11.6169 -11.6169 -7.4810 -7.4810 4.8458 4.8458 6.0047 6.0047 6.0691 6.0691 13.6517 13.6517 14.1385 14.1385 15.1692 15.1692 15.6938 15.6938 k = 0.5500 0.1443 0.2858 ( 1092 PWs) bands (ev): -30.7707 -30.7707 -12.4582 -12.4582 -11.8367 -11.8367 -11.6219 -11.6219 -7.4935 -7.4935 4.8773 4.8773 6.0042 6.0042 6.0771 6.0771 13.6088 13.6088 14.1161 14.1161 15.1837 15.1837 15.6870 15.6870 k = 0.5531 0.1353 0.2909 ( 1094 PWs) bands (ev): -30.7700 -30.7700 -12.4488 -12.4488 -11.8422 -11.8422 -11.6271 -11.6271 -7.5065 -7.5065 4.9102 4.9102 6.0034 6.0034 6.0855 6.0855 13.5600 13.5600 14.1015 14.1015 15.1989 15.1989 15.6755 15.6755 k = 0.5563 0.1263 0.2960 ( 1094 PWs) bands (ev): -30.7692 -30.7692 -12.4390 -12.4390 -11.8481 -11.8481 -11.6324 -11.6324 -7.5199 -7.5199 4.9444 4.9444 6.0024 6.0024 6.0944 6.0944 13.5061 13.5061 14.0938 14.0938 15.2152 15.2152 15.6601 15.6601 k = 0.5594 0.1173 0.3011 ( 1094 PWs) bands (ev): -30.7685 -30.7685 -12.4289 -12.4289 -11.8541 -11.8541 -11.6377 -11.6377 -7.5337 -7.5337 4.9798 4.9798 6.0010 6.0010 6.1036 6.1036 13.4482 13.4482 14.0920 14.0920 15.2324 15.2324 15.6415 15.6415 k = 0.5625 0.1083 0.3062 ( 1090 PWs) bands (ev): -30.7677 -30.7677 -12.4185 -12.4185 -11.8603 -11.8603 -11.6430 -11.6430 -7.5479 -7.5479 5.0163 5.0163 5.9994 5.9994 6.1132 6.1132 13.3873 13.3873 14.0953 14.0953 15.2505 15.2505 15.6203 15.6203 k = 0.5656 0.0992 0.3113 ( 1090 PWs) bands (ev): -30.7669 -30.7669 -12.4079 -12.4079 -11.8668 -11.8668 -11.6483 -11.6483 -7.5623 -7.5623 5.0537 5.0537 5.9974 5.9974 6.1230 6.1230 13.3242 13.3242 14.1029 14.1029 15.2695 15.2695 15.5970 15.5970 k = 0.5687 0.0902 0.3164 ( 1088 PWs) bands (ev): -30.7662 -30.7662 -12.3970 -12.3970 -11.8733 -11.8733 -11.6536 -11.6536 -7.5769 -7.5769 5.0920 5.0920 5.9950 5.9950 6.1332 6.1332 13.2594 13.2594 14.1144 14.1144 15.2894 15.2894 15.5721 15.5721 k = 0.5719 0.0812 0.3215 ( 1090 PWs) bands (ev): -30.7654 -30.7654 -12.3861 -12.3861 -11.8800 -11.8800 -11.6589 -11.6589 -7.5918 -7.5918 5.1311 5.1311 5.9923 5.9923 6.1437 6.1437 13.1934 13.1934 14.1293 14.1293 15.3101 15.3101 15.5459 15.5459 k = 0.5750 0.0722 0.3266 ( 1091 PWs) bands (ev): -30.7646 -30.7646 -12.3750 -12.3750 -11.8867 -11.8867 -11.6641 -11.6641 -7.6067 -7.6067 5.1708 5.1708 5.9890 5.9890 6.1544 6.1544 13.1267 13.1267 14.1473 14.1473 15.3315 15.3315 15.5190 15.5190 k = 0.5781 0.0631 0.3317 ( 1093 PWs) bands (ev): -30.7638 -30.7638 -12.3639 -12.3639 -11.8934 -11.8934 -11.6693 -11.6693 -7.6217 -7.6217 5.2110 5.2110 5.9854 5.9854 6.1654 6.1654 13.0594 13.0594 14.1683 14.1683 15.3536 15.3536 15.4916 15.4916 k = 0.5813 0.0541 0.3368 ( 1093 PWs) bands (ev): -30.7631 -30.7631 -12.3529 -12.3529 -11.9000 -11.9000 -11.6742 -11.6742 -7.6367 -7.6367 5.2516 5.2516 5.9812 5.9812 6.1765 6.1765 12.9919 12.9919 14.1919 14.1919 15.3764 15.3764 15.4642 15.4642 k = 0.5844 0.0451 0.3419 ( 1093 PWs) bands (ev): -30.7623 -30.7623 -12.3420 -12.3420 -11.9065 -11.9065 -11.6791 -11.6791 -7.6516 -7.6516 5.2925 5.2925 5.9765 5.9765 6.1879 6.1879 12.9243 12.9243 14.2181 14.2181 15.3991 15.3991 15.4376 15.4376 k = 0.5875 0.0361 0.3470 ( 1101 PWs) bands (ev): -30.7616 -30.7616 -12.3313 -12.3313 -11.9129 -11.9129 -11.6838 -11.6838 -7.6665 -7.6665 5.3336 5.3336 5.9713 5.9713 6.1994 6.1994 12.8568 12.8568 14.2467 14.2467 15.4054 15.4054 15.4280 15.4280 k = 0.5906 0.0271 0.3521 ( 1101 PWs) bands (ev): -30.7609 -30.7609 -12.3208 -12.3208 -11.9189 -11.9189 -11.6884 -11.6884 -7.6812 -7.6812 5.3749 5.3749 5.9655 5.9655 6.2111 6.2111 12.7895 12.7895 14.2776 14.2776 15.3810 15.3810 15.4505 15.4505 k = 0.5938 0.0180 0.3572 ( 1099 PWs) bands (ev): -30.7602 -30.7602 -12.3106 -12.3106 -11.9245 -11.9245 -11.6927 -11.6927 -7.6956 -7.6956 5.4161 5.4161 5.9591 5.9591 6.2230 6.2230 12.7226 12.7226 14.3108 14.3108 15.3554 15.3554 15.4752 15.4752 k = 0.5969 0.0090 0.3623 ( 1103 PWs) bands (ev): -30.7596 -30.7596 -12.3010 -12.3010 -11.9296 -11.9296 -11.6970 -11.6970 -7.7099 -7.7099 5.4573 5.4573 5.9522 5.9522 6.2349 6.2349 12.6561 12.6561 14.3458 14.3458 15.3303 15.3303 15.5004 15.5004 k = 0.6000-0.0000 0.3674 ( 1103 PWs) bands (ev): -30.7590 -30.7590 -12.2918 -12.2918 -11.9343 -11.9343 -11.7009 -11.7009 -7.7238 -7.7238 5.4982 5.4982 5.9446 5.9446 6.2470 6.2470 12.5902 12.5902 14.3828 14.3828 15.3062 15.3062 15.5258 15.5258 k = 0.6031-0.0090 0.3725 ( 1101 PWs) bands (ev): -30.7584 -30.7584 -12.2833 -12.2833 -11.9382 -11.9382 -11.7046 -11.7046 -7.7373 -7.7373 5.5390 5.5390 5.9363 5.9363 6.2592 6.2592 12.5251 12.5251 14.4215 14.4215 15.2831 15.2831 15.5514 15.5514 k = 0.6062-0.0180 0.3776 ( 1102 PWs) bands (ev): -30.7579 -30.7579 -12.2755 -12.2755 -11.9415 -11.9415 -11.7081 -11.7081 -7.7505 -7.7505 5.5793 5.5793 5.9275 5.9275 6.2714 6.2714 12.4608 12.4608 14.4617 14.4617 15.2610 15.2610 15.5769 15.5769 k = 0.6094-0.0271 0.3827 ( 1102 PWs) bands (ev): -30.7574 -30.7574 -12.2684 -12.2684 -11.9440 -11.9440 -11.7113 -11.7113 -7.7633 -7.7633 5.6193 5.6193 5.9180 5.9180 6.2837 6.2837 12.3975 12.3975 14.5033 14.5033 15.2401 15.2401 15.6022 15.6022 k = 0.6125-0.0361 0.3878 ( 1100 PWs) bands (ev): -30.7569 -30.7569 -12.2622 -12.2622 -11.9456 -11.9456 -11.7143 -11.7143 -7.7756 -7.7756 5.6588 5.6588 5.9079 5.9079 6.2961 6.2961 12.3352 12.3352 14.5460 14.5460 15.2204 15.2204 15.6272 15.6272 k = 0.6156-0.0451 0.3929 ( 1098 PWs) bands (ev): -30.7565 -30.7565 -12.2569 -12.2569 -11.9464 -11.9464 -11.7170 -11.7170 -7.7874 -7.7874 5.6976 5.6976 5.8972 5.8972 6.3085 6.3085 12.2741 12.2741 14.5895 14.5895 15.2020 15.2020 15.6516 15.6516 k = 0.6188-0.0541 0.3980 ( 1102 PWs) bands (ev): -30.7562 -30.7562 -12.2525 -12.2525 -11.9464 -11.9464 -11.7194 -11.7194 -7.7986 -7.7986 5.7356 5.7356 5.8861 5.8861 6.3210 6.3210 12.2141 12.2141 14.6334 14.6334 15.1848 15.1848 15.6752 15.6752 k = 0.6219-0.0631 0.4031 ( 1101 PWs) bands (ev): -30.7559 -30.7559 -12.2490 -12.2490 -11.9454 -11.9454 -11.7216 -11.7216 -7.8093 -7.8093 5.7723 5.7723 5.8752 5.8752 6.3335 6.3335 12.1555 12.1555 14.6773 14.6773 15.1694 15.1694 15.6981 15.6981 k = 0.6250-0.0722 0.4082 ( 1101 PWs) bands (ev): -30.7557 -30.7557 -12.2463 -12.2463 -11.9436 -11.9436 -11.7234 -11.7234 -7.8194 -7.8194 5.8057 5.8057 5.8662 5.8662 6.3460 6.3460 12.0983 12.0983 14.7206 14.7206 15.1557 15.1557 15.7198 15.7198 k = 0.6250-0.0722 0.4082 ( 1101 PWs) bands (ev): -30.7557 -30.7557 -12.2463 -12.2463 -11.9436 -11.9436 -11.7234 -11.7234 -7.8194 -7.8194 5.8057 5.8057 5.8662 5.8662 6.3460 6.3460 12.0983 12.0983 14.7206 14.7206 15.1557 15.1557 15.7198 15.7198 k = 0.6196-0.0690 0.4171 ( 1101 PWs) bands (ev): -30.7557 -30.7557 -12.2462 -12.2462 -11.9434 -11.9434 -11.7238 -11.7238 -7.8194 -7.8194 5.8060 5.8060 5.8665 5.8665 6.3451 6.3451 12.1007 12.1007 14.7142 14.7142 15.1548 15.1548 15.7239 15.7239 k = 0.6141-0.0659 0.4260 ( 1101 PWs) bands (ev): -30.7557 -30.7557 -12.2459 -12.2459 -11.9429 -11.9429 -11.7249 -11.7249 -7.8192 -7.8192 5.8067 5.8067 5.8674 5.8674 6.3425 6.3425 12.1079 12.1079 14.6952 14.6952 15.1521 15.1521 15.7357 15.7357 k = 0.6087-0.0628 0.4349 ( 1099 PWs) bands (ev): -30.7557 -30.7557 -12.2454 -12.2454 -11.9420 -11.9420 -11.7267 -11.7267 -7.8190 -7.8190 5.8080 5.8080 5.8689 5.8689 6.3382 6.3382 12.1198 12.1198 14.6648 14.6648 15.1477 15.1477 15.7544 15.7544 k = 0.6033-0.0596 0.4437 ( 1099 PWs) bands (ev): -30.7556 -30.7556 -12.2448 -12.2448 -11.9408 -11.9408 -11.7294 -11.7294 -7.8186 -7.8186 5.8097 5.8097 5.8711 5.8711 6.3322 6.3322 12.1365 12.1365 14.6243 14.6243 15.1417 15.1417 15.7785 15.7785 k = 0.5978-0.0565 0.4526 ( 1100 PWs) bands (ev): -30.7555 -30.7555 -12.2439 -12.2439 -11.9392 -11.9392 -11.7327 -11.7327 -7.8181 -7.8181 5.8118 5.8118 5.8738 5.8738 6.3246 6.3246 12.1577 12.1577 14.5752 14.5752 15.1344 15.1344 15.8065 15.8065 k = 0.5924-0.0533 0.4615 ( 1100 PWs) bands (ev): -30.7554 -30.7554 -12.2429 -12.2429 -11.9373 -11.9373 -11.7367 -11.7367 -7.8176 -7.8176 5.8145 5.8145 5.8771 5.8771 6.3155 6.3155 12.1835 12.1835 14.5190 14.5190 15.1259 15.1259 15.8371 15.8371 k = 0.5870-0.0502 0.4704 ( 1100 PWs) bands (ev): -30.7553 -30.7553 -12.2417 -12.2417 -11.9350 -11.9350 -11.7414 -11.7414 -7.8169 -7.8169 5.8176 5.8176 5.8811 5.8811 6.3048 6.3048 12.2138 12.2138 14.4570 14.4570 15.1165 15.1165 15.8690 15.8690 k = 0.5815-0.0471 0.4792 ( 1100 PWs) bands (ev): -30.7552 -30.7552 -12.2404 -12.2404 -11.9324 -11.9324 -11.7467 -11.7467 -7.8162 -7.8162 5.8211 5.8211 5.8856 5.8856 6.2927 6.2927 12.2484 12.2484 14.3901 14.3901 15.1065 15.1065 15.9013 15.9013 k = 0.5761-0.0439 0.4881 ( 1098 PWs) bands (ev): -30.7551 -30.7551 -12.2390 -12.2390 -11.9295 -11.9295 -11.7525 -11.7525 -7.8155 -7.8155 5.8250 5.8250 5.8908 5.8908 6.2794 6.2794 12.2874 12.2874 14.3194 14.3194 15.0961 15.0961 15.9331 15.9331 k = 0.5707-0.0408 0.4970 ( 1098 PWs) bands (ev): -30.7550 -30.7550 -12.2374 -12.2374 -11.9263 -11.9263 -11.7589 -11.7589 -7.8147 -7.8147 5.8292 5.8292 5.8966 5.8966 6.2648 6.2648 12.3304 12.3304 14.2456 14.2456 15.0856 15.0856 15.9639 15.9639 k = 0.5652-0.0377 0.5059 ( 1098 PWs) bands (ev): -30.7548 -30.7548 -12.2358 -12.2358 -11.9227 -11.9227 -11.7657 -11.7657 -7.8139 -7.8139 5.8338 5.8338 5.9029 5.9029 6.2491 6.2491 12.3773 12.3773 14.1693 14.1693 15.0752 15.0752 15.9931 15.9931 k = 0.5598-0.0345 0.5147 ( 1096 PWs) bands (ev): -30.7547 -30.7547 -12.2341 -12.2341 -11.9189 -11.9189 -11.7729 -11.7729 -7.8131 -7.8131 5.8388 5.8388 5.9099 5.9099 6.2323 6.2323 12.4280 12.4280 14.0910 14.0910 15.0651 15.0651 16.0205 16.0205 k = 0.5543-0.0314 0.5236 ( 1090 PWs) bands (ev): -30.7545 -30.7545 -12.2323 -12.2323 -11.9146 -11.9146 -11.7805 -11.7805 -7.8122 -7.8122 5.8440 5.8440 5.9175 5.9175 6.2147 6.2147 12.4824 12.4824 14.0111 14.0111 15.0555 15.0555 16.0457 16.0458 k = 0.5489-0.0282 0.5325 ( 1090 PWs) bands (ev): -30.7544 -30.7544 -12.2306 -12.2306 -11.9102 -11.9102 -11.7883 -11.7883 -7.8114 -7.8114 5.8495 5.8495 5.9257 5.9257 6.1963 6.1963 12.5402 12.5402 13.9299 13.9299 15.0466 15.0466 16.0686 16.0686 k = 0.5435-0.0251 0.5414 ( 1089 PWs) bands (ev): -30.7543 -30.7543 -12.2289 -12.2289 -11.9055 -11.9055 -11.7964 -11.7964 -7.8106 -7.8106 5.8552 5.8552 5.9345 5.9345 6.1773 6.1773 12.6013 12.6013 13.8479 13.8479 15.0384 15.0384 16.0891 16.0891 k = 0.5380-0.0220 0.5502 ( 1089 PWs) bands (ev): -30.7541 -30.7541 -12.2273 -12.2273 -11.9005 -11.9005 -11.8045 -11.8045 -7.8099 -7.8099 5.8610 5.8610 5.9439 5.9439 6.1577 6.1577 12.6655 12.6655 13.7652 13.7652 15.0312 15.0312 16.1070 16.1070 k = 0.5326-0.0188 0.5591 ( 1091 PWs) bands (ev): -30.7540 -30.7540 -12.2258 -12.2258 -11.8952 -11.8952 -11.8127 -11.8127 -7.8093 -7.8093 5.8669 5.8669 5.9538 5.9538 6.1378 6.1378 12.7327 12.7327 13.6821 13.6821 15.0248 15.0248 16.1224 16.1224 k = 0.5272-0.0157 0.5680 ( 1093 PWs) bands (ev): -30.7539 -30.7539 -12.2244 -12.2244 -11.8898 -11.8898 -11.8209 -11.8209 -7.8087 -7.8087 5.8728 5.8728 5.9644 5.9644 6.1177 6.1177 12.8026 12.8026 13.5988 13.5988 15.0195 15.0195 16.1353 16.1353 k = 0.5217-0.0126 0.5769 ( 1098 PWs) bands (ev): -30.7538 -30.7538 -12.2233 -12.2233 -11.8841 -11.8841 -11.8290 -11.8290 -7.8082 -7.8082 5.8786 5.8786 5.9755 5.9755 6.0976 6.0976 12.8749 12.8749 13.5156 13.5156 15.0152 15.0152 16.1456 16.1456 k = 0.5163-0.0094 0.5857 ( 1092 PWs) bands (ev): -30.7537 -30.7537 -12.2222 -12.2222 -11.8782 -11.8782 -11.8367 -11.8367 -7.8077 -7.8077 5.8840 5.8840 5.9873 5.9873 6.0779 6.0779 12.9497 12.9497 13.4326 13.4326 15.0120 15.0120 16.1537 16.1537 k = 0.5109-0.0063 0.5946 ( 1084 PWs) bands (ev): -30.7536 -30.7536 -12.2214 -12.2214 -11.8722 -11.8722 -11.8440 -11.8440 -7.8074 -7.8074 5.8888 5.8888 5.9996 5.9996 6.0590 6.0590 13.0267 13.0267 13.3499 13.3499 15.0099 15.0099 16.1593 16.1593 k = 0.5054-0.0031 0.6035 ( 1084 PWs) bands (ev): -30.7536 -30.7536 -12.2209 -12.2209 -11.8664 -11.8664 -11.8507 -11.8507 -7.8072 -7.8072 5.8922 5.8922 6.0123 6.0123 6.0416 6.0416 13.1054 13.1054 13.2677 13.2677 15.0086 15.0086 16.1626 16.1626 k = 0.5000-0.0000 0.6124 ( 1084 PWs) bands (ev): -30.7536 -30.7536 -12.2208 -12.2208 -11.8628 -11.8628 -11.8546 -11.8546 -7.8072 -7.8072 5.8936 5.8936 6.0234 6.0234 6.0287 6.0287 13.1824 13.1824 13.1896 13.1896 15.0082 15.0082 16.1637 16.1637 k = 0.5000-0.0000 0.6124 ( 1084 PWs) bands (ev): -30.7536 -30.7536 -12.2208 -12.2208 -11.8628 -11.8628 -11.8546 -11.8546 -7.8072 -7.8072 5.8936 5.8936 6.0234 6.0234 6.0287 6.0287 13.1824 13.1824 13.1896 13.1896 15.0082 15.0082 16.1637 16.1637 k = 0.5000 0.0063 0.6035 ( 1084 PWs) bands (ev): -30.7536 -30.7536 -12.2211 -12.2211 -11.8679 -11.8679 -11.8492 -11.8492 -7.8067 -7.8067 5.8889 5.8889 6.0242 6.0242 6.0310 6.0310 13.1833 13.1833 13.1904 13.1904 15.0094 15.0094 16.1616 16.1616 k = 0.5000 0.0126 0.5946 ( 1086 PWs) bands (ev): -30.7537 -30.7537 -12.2221 -12.2221 -11.8752 -11.8752 -11.8409 -11.8409 -7.8051 -7.8051 5.8758 5.8758 6.0248 6.0248 6.0386 6.0386 13.1859 13.1859 13.1930 13.1930 15.0132 15.0132 16.1552 16.1552 k = 0.5000 0.0188 0.5857 ( 1094 PWs) bands (ev): -30.7538 -30.7538 -12.2238 -12.2238 -11.8825 -11.8825 -11.8321 -11.8321 -7.8026 -7.8026 5.8566 5.8566 6.0249 6.0249 6.0496 6.0496 13.1900 13.1900 13.1973 13.1973 15.0193 15.0193 16.1447 16.1447 k = 0.5000 0.0251 0.5769 ( 1094 PWs) bands (ev): -30.7540 -30.7540 -12.2260 -12.2260 -11.8891 -11.8891 -11.8231 -11.8231 -7.7991 -7.7991 5.8333 5.8333 6.0248 6.0248 6.0618 6.0618 13.1959 13.1959 13.2035 13.2035 15.0280 15.0280 16.1301 16.1301 k = 0.5000 0.0314 0.5680 ( 1094 PWs) bands (ev): -30.7543 -30.7543 -12.2290 -12.2290 -11.8952 -11.8952 -11.8140 -11.8140 -7.7945 -7.7945 5.8068 5.8068 6.0247 6.0247 6.0741 6.0741 13.2034 13.2034 13.2115 13.2115 15.0391 15.0391 16.1117 16.1117 k = 0.5000 0.0377 0.5591 ( 1098 PWs) bands (ev): -30.7546 -30.7546 -12.2328 -12.2328 -11.9005 -11.9005 -11.8048 -11.8048 -7.7891 -7.7891 5.7780 5.7780 6.0245 6.0245 6.0858 6.0858 13.2124 13.2124 13.2212 13.2212 15.0525 15.0525 16.0894 16.0894 k = 0.5000 0.0439 0.5502 ( 1096 PWs) bands (ev): -30.7549 -30.7549 -12.2371 -12.2371 -11.9051 -11.9051 -11.7956 -11.7956 -7.7827 -7.7827 5.7472 5.7472 6.0242 6.0242 6.0965 6.0965 13.2230 13.2230 13.2327 13.2327 15.0682 15.0682 16.0637 16.0637 k = 0.5000 0.0502 0.5414 ( 1090 PWs) bands (ev): -30.7553 -30.7553 -12.2423 -12.2423 -11.9088 -11.9088 -11.7864 -11.7864 -7.7754 -7.7754 5.7148 5.7148 6.0239 6.0239 6.1061 6.1061 13.2352 13.2352 13.2460 13.2460 15.0862 15.0862 16.0347 16.0347 k = 0.5000 0.0565 0.5325 ( 1090 PWs) bands (ev): -30.7557 -30.7557 -12.2482 -12.2482 -11.9117 -11.9117 -11.7773 -11.7773 -7.7672 -7.7672 5.6809 5.6809 6.0235 6.0235 6.1145 6.1145 13.2491 13.2491 13.2608 13.2608 15.1062 15.1062 16.0028 16.0028 k = 0.5000 0.0628 0.5236 ( 1090 PWs) bands (ev): -30.7562 -30.7562 -12.2548 -12.2548 -11.9137 -11.9137 -11.7683 -11.7683 -7.7582 -7.7582 5.6457 5.6457 6.0231 6.0231 6.1217 6.1217 13.2646 13.2646 13.2771 13.2771 15.1281 15.1281 15.9682 15.9682 k = 0.5000 0.0690 0.5147 ( 1092 PWs) bands (ev): -30.7568 -30.7568 -12.2621 -12.2621 -11.9149 -11.9149 -11.7595 -11.7595 -7.7485 -7.7485 5.6094 5.6094 6.0227 6.0227 6.1276 6.1276 13.2818 13.2818 13.2948 13.2948 15.1518 15.1518 15.9315 15.9315 k = 0.5000 0.0753 0.5059 ( 1092 PWs) bands (ev): -30.7573 -30.7573 -12.2701 -12.2701 -11.9151 -11.9151 -11.7508 -11.7508 -7.7380 -7.7380 5.5722 5.5722 6.0222 6.0222 6.1322 6.1322 13.3008 13.3008 13.3138 13.3138 15.1773 15.1773 15.8928 15.8928 k = 0.5000 0.0816 0.4970 ( 1090 PWs) bands (ev): -30.7579 -30.7579 -12.2787 -12.2787 -11.9145 -11.9145 -11.7422 -11.7422 -7.7268 -7.7268 5.5340 5.5340 6.0217 6.0217 6.1356 6.1356 13.3216 13.3216 13.3339 13.3339 15.2043 15.2043 15.8528 15.8528 k = 0.5000 0.0879 0.4881 ( 1090 PWs) bands (ev): -30.7585 -30.7585 -12.2879 -12.2879 -11.9131 -11.9131 -11.7338 -11.7338 -7.7151 -7.7151 5.4952 5.4952 6.0212 6.0212 6.1378 6.1378 13.3441 13.3441 13.3551 13.3551 15.2327 15.2327 15.8116 15.8116 k = 0.5000 0.0941 0.4792 ( 1090 PWs) bands (ev): -30.7592 -30.7592 -12.2976 -12.2976 -11.9110 -11.9110 -11.7256 -11.7256 -7.7027 -7.7027 5.4557 5.4557 6.0206 6.0206 6.1389 6.1389 13.3684 13.3684 13.3774 13.3774 15.2624 15.2624 15.7696 15.7696 k = 0.5000 0.1004 0.4704 ( 1090 PWs) bands (ev): -30.7599 -30.7599 -12.3078 -12.3078 -11.9082 -11.9082 -11.7175 -11.7175 -7.6899 -7.6899 5.4158 5.4158 6.0200 6.0200 6.1389 6.1389 13.3940 13.3940 13.4009 13.4009 15.2930 15.2930 15.7271 15.7271 k = 0.5000 0.1067 0.4615 ( 1090 PWs) bands (ev): -30.7606 -30.7606 -12.3182 -12.3182 -11.9048 -11.9048 -11.7096 -11.7096 -7.6766 -7.6766 5.3755 5.3755 6.0194 6.0194 6.1379 6.1379 13.4197 13.4197 13.4268 13.4268 15.3245 15.3245 15.6845 15.6845 k = 0.5000 0.1130 0.4526 ( 1094 PWs) bands (ev): -30.7614 -30.7614 -12.3291 -12.3291 -11.9009 -11.9009 -11.7020 -11.7020 -7.6630 -7.6630 5.3350 5.3350 6.0187 6.0187 6.1360 6.1360 13.4443 13.4443 13.4562 13.4562 15.3565 15.3565 15.6421 15.6421 k = 0.5000 0.1192 0.4437 ( 1090 PWs) bands (ev): -30.7621 -30.7621 -12.3400 -12.3400 -11.8964 -11.8964 -11.6944 -11.6944 -7.6490 -7.6490 5.2944 5.2944 6.0180 6.0180 6.1333 6.1333 13.4686 13.4686 13.4883 13.4883 15.3889 15.3889 15.6003 15.6003 k = 0.5000 0.1255 0.4349 ( 1094 PWs) bands (ev): -30.7629 -30.7629 -12.3512 -12.3512 -11.8917 -11.8917 -11.6871 -11.6871 -7.6348 -7.6348 5.2539 5.2539 6.0173 6.0173 6.1299 6.1299 13.4927 13.4927 13.5225 13.5225 15.4213 15.4213 15.5591 15.5591 k = 0.5000 0.1318 0.4260 ( 1088 PWs) bands (ev): -30.7637 -30.7637 -12.3624 -12.3624 -11.8865 -11.8865 -11.6799 -11.6799 -7.6204 -7.6204 5.2136 5.2136 6.0166 6.0166 6.1257 6.1257 13.5167 13.5167 13.5590 13.5590 15.4533 15.4533 15.5193 15.5193 k = 0.5000 0.1381 0.4171 ( 1088 PWs) bands (ev): -30.7645 -30.7645 -12.3736 -12.3736 -11.8811 -11.8811 -11.6729 -11.6729 -7.6059 -7.6059 5.1735 5.1735 6.0159 6.0159 6.1210 6.1210 13.5404 13.5404 13.5975 13.5975 15.4745 15.4745 15.4910 15.4910 k = 0.5000 0.1443 0.4082 ( 1086 PWs) bands (ev): -30.7653 -30.7653 -12.3848 -12.3848 -11.8756 -11.8756 -11.6660 -11.6660 -7.5914 -7.5914 5.1339 5.1339 6.0152 6.0152 6.1157 6.1157 13.5637 13.5637 13.6382 13.6382 15.4407 15.4407 15.5181 15.5181 k = 0.5000 0.1506 0.3994 ( 1096 PWs) bands (ev): -30.7661 -30.7661 -12.3959 -12.3959 -11.8700 -11.8700 -11.6595 -11.6595 -7.5769 -7.5769 5.0949 5.0949 6.0144 6.0144 6.1100 6.1100 13.5864 13.5864 13.6809 13.6809 15.4047 15.4047 15.5476 15.5476 k = 0.5000 0.1569 0.3905 ( 1096 PWs) bands (ev): -30.7669 -30.7669 -12.4069 -12.4069 -11.8642 -11.8642 -11.6530 -11.6530 -7.5625 -7.5625 5.0565 5.0565 6.0136 6.0136 6.1040 6.1040 13.6085 13.6085 13.7257 13.7257 15.3701 15.3701 15.5760 15.5760 k = 0.5000 0.1632 0.3816 ( 1094 PWs) bands (ev): -30.7676 -30.7676 -12.4176 -12.4176 -11.8584 -11.8584 -11.6467 -11.6467 -7.5482 -7.5482 5.0189 5.0189 6.0129 6.0129 6.0976 6.0976 13.6298 13.6298 13.7727 13.7727 15.3374 15.3374 15.6025 15.6025 k = 0.5000 0.1694 0.3727 ( 1092 PWs) bands (ev): -30.7684 -30.7684 -12.4280 -12.4280 -11.8527 -11.8527 -11.6405 -11.6405 -7.5342 -7.5342 4.9823 4.9823 6.0121 6.0121 6.0911 6.0911 13.6501 13.6501 13.8217 13.8217 15.3066 15.3066 15.6267 15.6267 k = 0.5000 0.1757 0.3639 ( 1092 PWs) bands (ev): -30.7692 -30.7692 -12.4382 -12.4382 -11.8471 -11.8471 -11.6345 -11.6345 -7.5204 -7.5204 4.9468 4.9468 6.0114 6.0114 6.0845 6.0845 13.6694 13.6694 13.8728 13.8728 15.2777 15.2777 15.6478 15.6478 k = 0.5000 0.1820 0.3550 ( 1092 PWs) bands (ev): -30.7699 -30.7699 -12.4481 -12.4481 -11.8416 -11.8416 -11.6288 -11.6288 -7.5071 -7.5071 4.9124 4.9124 6.0106 6.0106 6.0778 6.0778 13.6875 13.6875 13.9259 13.9259 15.2508 15.2508 15.6655 15.6655 k = 0.5000 0.1883 0.3461 ( 1090 PWs) bands (ev): -30.7706 -30.7706 -12.4575 -12.4575 -11.8363 -11.8363 -11.6232 -11.6232 -7.4941 -7.4941 4.8793 4.8793 6.0099 6.0099 6.0712 6.0712 13.7044 13.7044 13.9810 13.9810 15.2261 15.2261 15.6790 15.6790 k = 0.5000 0.1945 0.3372 ( 1088 PWs) bands (ev): -30.7713 -30.7713 -12.4666 -12.4666 -11.8311 -11.8311 -11.6178 -11.6178 -7.4816 -7.4816 4.8476 4.8476 6.0091 6.0091 6.0646 6.0646 13.7201 13.7201 14.0381 14.0381 15.2034 15.2034 15.6876 15.6876 k = 0.5000 0.2008 0.3284 ( 1092 PWs) bands (ev): -30.7720 -30.7720 -12.4752 -12.4752 -11.8263 -11.8263 -11.6127 -11.6127 -7.4696 -7.4696 4.8175 4.8175 6.0083 6.0083 6.0582 6.0582 13.7344 13.7344 14.0970 14.0970 15.1828 15.1828 15.6908 15.6908 k = 0.5000 0.2071 0.3195 ( 1092 PWs) bands (ev): -30.7726 -30.7726 -12.4834 -12.4834 -11.8217 -11.8217 -11.6078 -11.6078 -7.4582 -7.4582 4.7889 4.7889 6.0076 6.0076 6.0521 6.0521 13.7475 13.7475 14.1579 14.1579 15.1642 15.1642 15.6879 15.6879 k = 0.5000 0.2134 0.3106 ( 1094 PWs) bands (ev): -30.7732 -30.7732 -12.4910 -12.4910 -11.8174 -11.8174 -11.6032 -11.6032 -7.4474 -7.4474 4.7620 4.7620 6.0068 6.0068 6.0462 6.0462 13.7592 13.7592 14.2206 14.2206 15.1476 15.1476 15.6782 15.6782 k = 0.5000 0.2196 0.3017 ( 1092 PWs) bands (ev): -30.7738 -30.7738 -12.4981 -12.4981 -11.8134 -11.8134 -11.5988 -11.5988 -7.4373 -7.4373 4.7370 4.7370 6.0060 6.0060 6.0407 6.0407 13.7696 13.7696 14.2851 14.2851 15.1329 15.1329 15.6615 15.6615 k = 0.5000 0.2259 0.2929 ( 1092 PWs) bands (ev): -30.7743 -30.7743 -12.5047 -12.5047 -11.8097 -11.8097 -11.5947 -11.5947 -7.4279 -7.4279 4.7138 4.7138 6.0051 6.0051 6.0356 6.0356 13.7788 13.7788 14.3512 14.3512 15.1201 15.1201 15.6372 15.6372 k = 0.5000 0.2322 0.2840 ( 1088 PWs) bands (ev): -30.7748 -30.7748 -12.5107 -12.5107 -11.8062 -11.8062 -11.5909 -11.5909 -7.4193 -7.4193 4.6926 4.6926 6.0042 6.0042 6.0310 6.0310 13.7869 13.7869 14.4189 14.4189 15.1089 15.1090 15.6056 15.6056 k = 0.5000 0.2385 0.2751 ( 1088 PWs) bands (ev): -30.7752 -30.7752 -12.5162 -12.5162 -11.8032 -11.8032 -11.5874 -11.5874 -7.4115 -7.4115 4.6734 4.6734 6.0033 6.0033 6.0269 6.0269 13.7938 13.7938 14.4881 14.4881 15.0994 15.0994 15.5667 15.5667 k = 0.5000 0.2447 0.2662 ( 1086 PWs) bands (ev): -30.7756 -30.7756 -12.5210 -12.5210 -11.8005 -11.8005 -11.5843 -11.5843 -7.4045 -7.4045 4.6563 4.6563 6.0023 6.0023 6.0234 6.0234 13.7996 13.7996 14.5586 14.5586 15.0914 15.0914 15.5209 15.5209 k = 0.5000 0.2510 0.2574 ( 1084 PWs) bands (ev): -30.7759 -30.7759 -12.5252 -12.5252 -11.7982 -11.7982 -11.5815 -11.5815 -7.3984 -7.3984 4.6413 4.6413 6.0012 6.0012 6.0205 6.0205 13.8045 13.8045 14.6302 14.6302 15.0847 15.0847 15.4689 15.4689 k = 0.5000 0.2573 0.2485 ( 1084 PWs) bands (ev): -30.7762 -30.7762 -12.5288 -12.5288 -11.7962 -11.7962 -11.5792 -11.5792 -7.3932 -7.3932 4.6286 4.6286 6.0001 6.0001 6.0182 6.0182 13.8085 13.8085 14.7028 14.7028 15.0792 15.0792 15.4115 15.4115 k = 0.5000 0.2636 0.2396 ( 1084 PWs) bands (ev): -30.7764 -30.7764 -12.5318 -12.5318 -11.7946 -11.7946 -11.5773 -11.5773 -7.3889 -7.3889 4.6181 4.6181 5.9990 5.9990 6.0164 6.0164 13.8116 13.8116 14.7762 14.7762 15.0749 15.0749 15.3496 15.3496 k = 0.5000 0.2698 0.2307 ( 1084 PWs) bands (ev): -30.7766 -30.7766 -12.5341 -12.5341 -11.7933 -11.7933 -11.5758 -11.5758 -7.3855 -7.3855 4.6100 4.6100 5.9980 5.9980 6.0151 6.0151 13.8140 13.8140 14.8501 14.8501 15.0716 15.0716 15.2839 15.2839 k = 0.5000 0.2761 0.2219 ( 1084 PWs) bands (ev): -30.7768 -30.7768 -12.5357 -12.5357 -11.7924 -11.7924 -11.5747 -11.5747 -7.3831 -7.3831 4.6041 4.6041 5.9973 5.9973 6.0143 6.0143 13.8157 13.8157 14.9242 14.9242 15.0694 15.0694 15.2153 15.2153 k = 0.5000 0.2824 0.2130 ( 1084 PWs) bands (ev): -30.7768 -30.7768 -12.5367 -12.5367 -11.7919 -11.7919 -11.5740 -11.5740 -7.3817 -7.3817 4.6006 4.6006 5.9968 5.9968 6.0138 6.0138 13.8166 13.8166 14.9980 14.9980 15.0680 15.0680 15.1445 15.1445 k = 0.5000 0.2887 0.2041 ( 1068 PWs) bands (ev): -30.7768 -30.7768 -12.5370 -12.5370 -11.7915 -11.7915 -11.5736 -11.5736 -7.3812 -7.3812 4.5994 4.5994 5.9967 5.9967 6.0137 6.0137 13.8170 13.8170 15.0629 15.0629 15.0726 15.0726 15.0761 15.0761 k = 0.5000 0.2887 0.2041 ( 1068 PWs) bands (ev): -30.7768 -30.7768 -12.5370 -12.5370 -11.7915 -11.7915 -11.5736 -11.5736 -7.3812 -7.3812 4.5994 4.5994 5.9967 5.9967 6.0137 6.0137 13.8170 13.8170 15.0629 15.0629 15.0726 15.0726 15.0761 15.0761 k = 0.4969 0.2869 0.2143 ( 1082 PWs) bands (ev): -30.7768 -30.7768 -12.5367 -12.5367 -11.7918 -11.7918 -11.5740 -11.5740 -7.3817 -7.3817 4.6006 4.6006 5.9968 5.9968 6.0138 6.0138 13.8166 13.8166 14.9984 14.9984 15.0680 15.0680 15.1443 15.1443 k = 0.4938 0.2851 0.2245 ( 1086 PWs) bands (ev): -30.7768 -30.7768 -12.5357 -12.5357 -11.7924 -11.7924 -11.5747 -11.5747 -7.3831 -7.3831 4.6041 4.6041 5.9973 5.9973 6.0143 6.0143 13.8157 13.8157 14.9248 14.9248 15.0693 15.0693 15.2147 15.2147 k = 0.4906 0.2833 0.2347 ( 1086 PWs) bands (ev): -30.7766 -30.7766 -12.5341 -12.5341 -11.7933 -11.7933 -11.5758 -11.5758 -7.3855 -7.3855 4.6099 4.6099 5.9980 5.9980 6.0151 6.0151 13.8140 13.8140 14.8510 14.8510 15.0715 15.0715 15.2831 15.2831 k = 0.4875 0.2815 0.2449 ( 1086 PWs) bands (ev): -30.7765 -30.7765 -12.5318 -12.5318 -11.7946 -11.7946 -11.5773 -11.5773 -7.3888 -7.3888 4.6180 4.6180 5.9990 5.9990 6.0164 6.0164 13.8116 13.8116 14.7775 14.7775 15.0746 15.0746 15.3486 15.3486 k = 0.4844 0.2797 0.2552 ( 1086 PWs) bands (ev): -30.7762 -30.7762 -12.5289 -12.5289 -11.7962 -11.7962 -11.5792 -11.5792 -7.3931 -7.3931 4.6284 4.6284 6.0000 6.0000 6.0182 6.0182 13.8085 13.8085 14.7047 14.7047 15.0786 15.0786 15.4105 15.4105 k = 0.4813 0.2778 0.2654 ( 1086 PWs) bands (ev): -30.7759 -30.7759 -12.5253 -12.5253 -11.7981 -11.7981 -11.5815 -11.5815 -7.3983 -7.3983 4.6410 4.6410 6.0011 6.0011 6.0205 6.0205 13.8043 13.8043 14.6330 14.6330 15.0835 15.0835 15.4679 15.4679 k = 0.4781 0.2760 0.2756 ( 1090 PWs) bands (ev): -30.7756 -30.7756 -12.5211 -12.5211 -11.8005 -11.8005 -11.5843 -11.5843 -7.4043 -7.4043 4.6558 4.6558 6.0021 6.0021 6.0234 6.0234 13.7991 13.7991 14.5626 14.5626 15.0892 15.0892 15.5199 15.5199 k = 0.4750 0.2742 0.2858 ( 1086 PWs) bands (ev): -30.7752 -30.7752 -12.5163 -12.5163 -11.8031 -11.8031 -11.5873 -11.5873 -7.4113 -7.4113 4.6728 4.6728 6.0030 6.0030 6.0271 6.0271 13.7925 13.7925 14.4943 14.4943 15.0960 15.0960 15.5660 15.5660 k = 0.4719 0.2724 0.2960 ( 1088 PWs) bands (ev): -30.7748 -30.7748 -12.5110 -12.5110 -11.8062 -11.8062 -11.5907 -11.5907 -7.4190 -7.4190 4.6918 4.6918 6.0037 6.0037 6.0313 6.0313 13.7840 13.7840 14.4284 14.4284 15.1037 15.1037 15.6054 15.6054 k = 0.4688 0.2706 0.3062 ( 1092 PWs) bands (ev): -30.7743 -30.7743 -12.5050 -12.5050 -11.8096 -11.8096 -11.5945 -11.5945 -7.4276 -7.4276 4.7129 4.7129 6.0043 6.0043 6.0362 6.0362 13.7731 13.7731 14.3659 14.3659 15.1121 15.1121 15.6377 15.6377 k = 0.4656 0.2688 0.3164 ( 1094 PWs) bands (ev): -30.7738 -30.7738 -12.4985 -12.4985 -11.8133 -11.8133 -11.5985 -11.5985 -7.4369 -7.4369 4.7359 4.7359 6.0047 6.0047 6.0417 6.0417 13.7590 13.7590 14.3076 14.3076 15.1215 15.1215 15.6627 15.6627 k = 0.4625 0.2670 0.3266 ( 1096 PWs) bands (ev): -30.7732 -30.7732 -12.4914 -12.4914 -11.8174 -11.8174 -11.6028 -11.6028 -7.4469 -7.4469 4.7608 4.7608 6.0050 6.0050 6.0478 6.0478 13.7408 13.7408 14.2546 14.2546 15.1320 15.1320 15.6805 15.6805 k = 0.4594 0.2652 0.3368 ( 1096 PWs) bands (ev): -30.7727 -30.7727 -12.4838 -12.4838 -11.8217 -11.8217 -11.6073 -11.6073 -7.4577 -7.4577 4.7874 4.7874 6.0051 6.0051 6.0544 6.0544 13.7175 13.7175 14.2081 14.2081 15.1434 15.1434 15.6912 15.6912 k = 0.4562 0.2634 0.3470 ( 1096 PWs) bands (ev): -30.7720 -30.7720 -12.4757 -12.4757 -11.8264 -11.8264 -11.6120 -11.6120 -7.4690 -7.4690 4.8158 4.8158 6.0050 6.0050 6.0615 6.0615 13.6879 13.6879 14.1692 14.1692 15.1558 15.1558 15.6955 15.6955 k = 0.4531 0.2616 0.3572 ( 1096 PWs) bands (ev): -30.7714 -30.7714 -12.4672 -12.4672 -11.8314 -11.8314 -11.6169 -11.6169 -7.4810 -7.4810 4.8458 4.8458 6.0047 6.0047 6.0691 6.0691 13.6517 13.6517 14.1385 14.1385 15.1692 15.1692 15.6938 15.6938 k = 0.4500 0.2598 0.3674 ( 1092 PWs) bands (ev): -30.7707 -30.7707 -12.4582 -12.4582 -11.8367 -11.8367 -11.6219 -11.6219 -7.4935 -7.4935 4.8773 4.8773 6.0042 6.0042 6.0771 6.0771 13.6088 13.6088 14.1161 14.1161 15.1837 15.1837 15.6870 15.6870 k = 0.4469 0.2580 0.3776 ( 1094 PWs) bands (ev): -30.7700 -30.7700 -12.4488 -12.4488 -11.8422 -11.8422 -11.6271 -11.6271 -7.5065 -7.5065 4.9102 4.9102 6.0034 6.0034 6.0855 6.0855 13.5600 13.5600 14.1015 14.1015 15.1989 15.1989 15.6755 15.6755 k = 0.4437 0.2562 0.3878 ( 1094 PWs) bands (ev): -30.7692 -30.7692 -12.4390 -12.4390 -11.8481 -11.8481 -11.6324 -11.6324 -7.5199 -7.5199 4.9444 4.9444 6.0024 6.0024 6.0944 6.0944 13.5061 13.5061 14.0938 14.0938 15.2152 15.2152 15.6601 15.6601 k = 0.4406 0.2544 0.3980 ( 1094 PWs) bands (ev): -30.7685 -30.7685 -12.4289 -12.4289 -11.8541 -11.8541 -11.6377 -11.6377 -7.5337 -7.5337 4.9798 4.9798 6.0010 6.0010 6.1036 6.1036 13.4482 13.4482 14.0920 14.0920 15.2324 15.2324 15.6415 15.6415 k = 0.4375 0.2526 0.4082 ( 1090 PWs) bands (ev): -30.7677 -30.7677 -12.4185 -12.4185 -11.8603 -11.8603 -11.6430 -11.6430 -7.5479 -7.5479 5.0163 5.0163 5.9994 5.9994 6.1132 6.1132 13.3873 13.3873 14.0953 14.0953 15.2505 15.2505 15.6203 15.6203 k = 0.4344 0.2508 0.4185 ( 1090 PWs) bands (ev): -30.7669 -30.7669 -12.4079 -12.4079 -11.8668 -11.8668 -11.6483 -11.6483 -7.5623 -7.5623 5.0537 5.0537 5.9974 5.9974 6.1230 6.1230 13.3242 13.3242 14.1029 14.1029 15.2695 15.2695 15.5970 15.5970 k = 0.4313 0.2490 0.4287 ( 1088 PWs) bands (ev): -30.7662 -30.7662 -12.3970 -12.3970 -11.8733 -11.8733 -11.6536 -11.6536 -7.5769 -7.5769 5.0920 5.0920 5.9950 5.9950 6.1332 6.1332 13.2594 13.2594 14.1144 14.1144 15.2894 15.2894 15.5721 15.5721 k = 0.4281 0.2472 0.4389 ( 1090 PWs) bands (ev): -30.7654 -30.7654 -12.3861 -12.3861 -11.8800 -11.8800 -11.6589 -11.6589 -7.5918 -7.5918 5.1311 5.1311 5.9923 5.9923 6.1437 6.1437 13.1934 13.1934 14.1293 14.1293 15.3101 15.3101 15.5459 15.5459 k = 0.4250 0.2454 0.4491 ( 1091 PWs) bands (ev): -30.7646 -30.7646 -12.3750 -12.3750 -11.8867 -11.8867 -11.6641 -11.6641 -7.6067 -7.6067 5.1708 5.1708 5.9890 5.9890 6.1544 6.1544 13.1267 13.1267 14.1473 14.1473 15.3315 15.3315 15.5190 15.5190 k = 0.4219 0.2436 0.4593 ( 1093 PWs) bands (ev): -30.7638 -30.7638 -12.3639 -12.3639 -11.8934 -11.8934 -11.6693 -11.6693 -7.6217 -7.6217 5.2110 5.2110 5.9854 5.9854 6.1654 6.1654 13.0594 13.0594 14.1683 14.1683 15.3536 15.3536 15.4916 15.4916 k = 0.4188 0.2418 0.4695 ( 1093 PWs) bands (ev): -30.7631 -30.7631 -12.3529 -12.3529 -11.9000 -11.9000 -11.6742 -11.6742 -7.6367 -7.6367 5.2516 5.2516 5.9812 5.9812 6.1765 6.1765 12.9919 12.9919 14.1919 14.1919 15.3764 15.3764 15.4642 15.4642 k = 0.4156 0.2400 0.4797 ( 1093 PWs) bands (ev): -30.7623 -30.7623 -12.3420 -12.3420 -11.9065 -11.9065 -11.6791 -11.6791 -7.6516 -7.6516 5.2925 5.2925 5.9765 5.9765 6.1879 6.1879 12.9243 12.9243 14.2181 14.2181 15.3991 15.3991 15.4376 15.4376 k = 0.4125 0.2382 0.4899 ( 1101 PWs) bands (ev): -30.7616 -30.7616 -12.3313 -12.3313 -11.9129 -11.9129 -11.6838 -11.6838 -7.6665 -7.6665 5.3336 5.3336 5.9713 5.9713 6.1994 6.1994 12.8568 12.8568 14.2467 14.2467 15.4054 15.4054 15.4280 15.4280 k = 0.4094 0.2364 0.5001 ( 1101 PWs) bands (ev): -30.7609 -30.7609 -12.3208 -12.3208 -11.9189 -11.9189 -11.6884 -11.6884 -7.6812 -7.6812 5.3749 5.3749 5.9655 5.9655 6.2111 6.2111 12.7895 12.7895 14.2776 14.2776 15.3810 15.3810 15.4505 15.4505 k = 0.4062 0.2345 0.5103 ( 1099 PWs) bands (ev): -30.7602 -30.7602 -12.3106 -12.3106 -11.9245 -11.9245 -11.6927 -11.6927 -7.6956 -7.6956 5.4161 5.4161 5.9591 5.9591 6.2230 6.2230 12.7226 12.7226 14.3108 14.3108 15.3554 15.3554 15.4752 15.4752 k = 0.4031 0.2327 0.5205 ( 1103 PWs) bands (ev): -30.7596 -30.7596 -12.3010 -12.3010 -11.9296 -11.9296 -11.6970 -11.6970 -7.7099 -7.7099 5.4573 5.4573 5.9522 5.9522 6.2349 6.2349 12.6561 12.6561 14.3458 14.3458 15.3303 15.3303 15.5004 15.5004 k = 0.4000 0.2309 0.5307 ( 1103 PWs) bands (ev): -30.7590 -30.7590 -12.2918 -12.2918 -11.9343 -11.9343 -11.7009 -11.7009 -7.7238 -7.7238 5.4982 5.4982 5.9446 5.9446 6.2470 6.2470 12.5902 12.5902 14.3828 14.3828 15.3062 15.3062 15.5258 15.5258 k = 0.3969 0.2291 0.5409 ( 1101 PWs) bands (ev): -30.7584 -30.7584 -12.2833 -12.2833 -11.9382 -11.9382 -11.7046 -11.7046 -7.7373 -7.7373 5.5390 5.5390 5.9363 5.9363 6.2592 6.2592 12.5251 12.5251 14.4215 14.4215 15.2831 15.2831 15.5514 15.5514 k = 0.3937 0.2273 0.5511 ( 1102 PWs) bands (ev): -30.7579 -30.7579 -12.2755 -12.2755 -11.9415 -11.9415 -11.7081 -11.7081 -7.7505 -7.7505 5.5793 5.5793 5.9275 5.9275 6.2714 6.2714 12.4608 12.4608 14.4617 14.4617 15.2610 15.2610 15.5769 15.5769 k = 0.3906 0.2255 0.5613 ( 1102 PWs) bands (ev): -30.7574 -30.7574 -12.2684 -12.2684 -11.9440 -11.9440 -11.7113 -11.7113 -7.7633 -7.7633 5.6193 5.6193 5.9180 5.9180 6.2837 6.2837 12.3975 12.3975 14.5033 14.5033 15.2401 15.2401 15.6022 15.6022 k = 0.3875 0.2237 0.5715 ( 1100 PWs) bands (ev): -30.7569 -30.7569 -12.2622 -12.2622 -11.9456 -11.9456 -11.7143 -11.7143 -7.7756 -7.7756 5.6588 5.6588 5.9079 5.9079 6.2961 6.2961 12.3352 12.3352 14.5460 14.5460 15.2204 15.2204 15.6272 15.6272 k = 0.3844 0.2219 0.5818 ( 1098 PWs) bands (ev): -30.7565 -30.7565 -12.2569 -12.2569 -11.9464 -11.9464 -11.7170 -11.7170 -7.7874 -7.7874 5.6976 5.6976 5.8972 5.8972 6.3085 6.3085 12.2741 12.2741 14.5895 14.5895 15.2020 15.2020 15.6516 15.6516 k = 0.3812 0.2201 0.5920 ( 1102 PWs) bands (ev): -30.7562 -30.7562 -12.2525 -12.2525 -11.9464 -11.9464 -11.7194 -11.7194 -7.7986 -7.7986 5.7356 5.7356 5.8861 5.8861 6.3210 6.3210 12.2141 12.2141 14.6334 14.6334 15.1848 15.1848 15.6752 15.6752 k = 0.3781 0.2183 0.6022 ( 1101 PWs) bands (ev): -30.7559 -30.7559 -12.2490 -12.2490 -11.9454 -11.9454 -11.7216 -11.7216 -7.8093 -7.8093 5.7723 5.7723 5.8752 5.8752 6.3335 6.3335 12.1555 12.1555 14.6773 14.6773 15.1694 15.1694 15.6981 15.6981 k = 0.3750 0.2165 0.6124 ( 1101 PWs) bands (ev): -30.7557 -30.7557 -12.2463 -12.2463 -11.9436 -11.9436 -11.7234 -11.7234 -7.8194 -7.8194 5.8057 5.8057 5.8662 5.8662 6.3460 6.3460 12.0983 12.0983 14.7206 14.7206 15.1557 15.1557 15.7198 15.7198 k = 0.6250-0.0722 0.4082 ( 1101 PWs) bands (ev): -30.7557 -30.7557 -12.2463 -12.2463 -11.9436 -11.9436 -11.7234 -11.7234 -7.8194 -7.8194 5.8057 5.8057 5.8662 5.8662 6.3460 6.3460 12.0983 12.0983 14.7206 14.7206 15.1557 15.1557 15.7198 15.7198 k = 0.6196-0.0816 0.4082 ( 1101 PWs) bands (ev): -30.7555 -30.7555 -12.2427 -12.2427 -11.9393 -11.9393 -11.7261 -11.7261 -7.8366 -7.8366 5.8557 5.8557 5.8583 5.8583 6.3678 6.3678 12.0008 12.0008 14.7952 14.7952 15.1328 15.1328 15.7559 15.7560 k = 0.6141-0.0910 0.4082 ( 1103 PWs) bands (ev): -30.7552 -30.7552 -12.2397 -12.2397 -11.9344 -11.9344 -11.7286 -11.7286 -7.8538 -7.8538 5.8465 5.8465 5.9108 5.9108 6.3898 6.3898 11.9051 11.9051 14.8703 14.8703 15.1079 15.1079 15.7906 15.7906 k = 0.6087-0.1004 0.4082 ( 1103 PWs) bands (ev): -30.7550 -30.7550 -12.2373 -12.2373 -11.9289 -11.9289 -11.7308 -11.7308 -7.8710 -7.8710 5.8375 5.8375 5.9640 5.9640 6.4118 6.4118 11.8114 11.8114 14.9462 14.9462 15.0813 15.0813 15.8240 15.8240 k = 0.6033-0.1098 0.4082 ( 1103 PWs) bands (ev): -30.7548 -30.7548 -12.2353 -12.2353 -11.9230 -11.9230 -11.7326 -11.7326 -7.8880 -7.8880 5.8289 5.8289 6.0175 6.0175 6.4338 6.4338 11.7200 11.7200 15.0224 15.0224 15.0534 15.0534 15.8559 15.8559 k = 0.5978-0.1192 0.4082 ( 1103 PWs) bands (ev): -30.7547 -30.7547 -12.2339 -12.2339 -11.9167 -11.9167 -11.7341 -11.7341 -7.9049 -7.9049 5.8209 5.8209 6.0708 6.0708 6.4555 6.4555 11.6311 11.6311 15.0236 15.0236 15.0996 15.0996 15.8862 15.8862 k = 0.5924-0.1286 0.4082 ( 1103 PWs) bands (ev): -30.7545 -30.7545 -12.2329 -12.2329 -11.9102 -11.9102 -11.7352 -11.7352 -7.9215 -7.9215 5.8134 5.8134 6.1239 6.1239 6.4770 6.4770 11.5450 11.5450 14.9935 14.9935 15.1766 15.1766 15.9151 15.9151 k = 0.5870-0.1381 0.4082 ( 1103 PWs) bands (ev): -30.7544 -30.7544 -12.2323 -12.2323 -11.9037 -11.9037 -11.7358 -11.7358 -7.9378 -7.9378 5.8064 5.8064 6.1764 6.1764 6.4980 6.4980 11.4618 11.4618 14.9628 14.9628 15.2538 15.2538 15.9422 15.9422 k = 0.5815-0.1475 0.4082 ( 1104 PWs) bands (ev): -30.7544 -30.7544 -12.2320 -12.2320 -11.8973 -11.8973 -11.7360 -11.7360 -7.9536 -7.9536 5.7999 5.7999 6.2279 6.2279 6.5186 6.5186 11.3819 11.3819 14.9318 14.9318 15.3309 15.3309 15.9526 15.9528 k = 0.5761-0.1569 0.4082 ( 1106 PWs) bands (ev): -30.7543 -30.7543 -12.2320 -12.2320 -11.8911 -11.8911 -11.7357 -11.7357 -7.9688 -7.9688 5.7939 5.7939 6.2783 6.2783 6.5384 6.5384 11.3054 11.3054 14.9008 14.9008 15.4076 15.4076 15.9114 15.9114 k = 0.5707-0.1663 0.4082 ( 1102 PWs) bands (ev): -30.7543 -30.7543 -12.2322 -12.2322 -11.8853 -11.8853 -11.7348 -11.7348 -7.9834 -7.9834 5.7883 5.7883 6.3272 6.3272 6.5576 6.5576 11.2327 11.2327 14.8703 14.8703 15.4839 15.4839 15.8710 15.8710 k = 0.5652-0.1757 0.4082 ( 1102 PWs) bands (ev): -30.7542 -30.7542 -12.2327 -12.2327 -11.8799 -11.8799 -11.7335 -11.7335 -7.9973 -7.9973 5.7831 5.7831 6.3743 6.3743 6.5758 6.5758 11.1640 11.1640 14.8405 14.8405 15.5592 15.5592 15.8325 15.8325 k = 0.5598-0.1851 0.4082 ( 1102 PWs) bands (ev): -30.7542 -30.7542 -12.2332 -12.2332 -11.8750 -11.8750 -11.7319 -11.7319 -8.0105 -8.0105 5.7784 5.7784 6.4193 6.4193 6.5932 6.5932 11.0994 11.0994 14.8118 14.8118 15.6334 15.6334 15.7962 15.7963 k = 0.5543-0.1945 0.4082 ( 1100 PWs) bands (ev): -30.7542 -30.7542 -12.2338 -12.2338 -11.8707 -11.8707 -11.7299 -11.7299 -8.0227 -8.0227 5.7742 5.7742 6.4618 6.4618 6.6094 6.6094 11.0394 11.0394 14.7845 14.7845 15.7058 15.7058 15.7626 15.7626 k = 0.5489-0.2040 0.4082 ( 1100 PWs) bands (ev): -30.7542 -30.7542 -12.2345 -12.2345 -11.8670 -11.8670 -11.7276 -11.7276 -8.0341 -8.0341 5.7704 5.7704 6.5013 6.5013 6.6246 6.6246 10.9840 10.9840 14.7589 14.7589 15.7309 15.7309 15.7767 15.7767 k = 0.5435-0.2134 0.4082 ( 1092 PWs) bands (ev): -30.7542 -30.7542 -12.2351 -12.2351 -11.8637 -11.8637 -11.7250 -11.7250 -8.0444 -8.0444 5.7670 5.7670 6.5377 6.5377 6.6387 6.6387 10.9337 10.9337 14.7351 14.7351 15.7029 15.7029 15.8441 15.8441 k = 0.5380-0.2228 0.4082 ( 1100 PWs) bands (ev): -30.7542 -30.7542 -12.2358 -12.2358 -11.8612 -11.8612 -11.7226 -11.7226 -8.0537 -8.0537 5.7640 5.7640 6.5704 6.5704 6.6515 6.6515 10.8884 10.8884 14.7135 14.7135 15.6774 15.6774 15.9078 15.9078 k = 0.5326-0.2322 0.4082 ( 1100 PWs) bands (ev): -30.7542 -30.7542 -12.2365 -12.2365 -11.8590 -11.8590 -11.7201 -11.7201 -8.0619 -8.0619 5.7614 5.7614 6.5991 6.5991 6.6632 6.6632 10.8487 10.8487 14.6943 14.6943 15.6551 15.6551 15.9671 15.9671 k = 0.5272-0.2416 0.4082 ( 1104 PWs) bands (ev): -30.7542 -30.7542 -12.2370 -12.2370 -11.8573 -11.8573 -11.7178 -11.7178 -8.0689 -8.0689 5.7593 5.7593 6.6233 6.6233 6.6739 6.6739 10.8145 10.8145 14.6777 14.6777 15.6360 15.6360 16.0207 16.0207 k = 0.5217-0.2510 0.4082 ( 1104 PWs) bands (ev): -30.7543 -30.7543 -12.2375 -12.2375 -11.8560 -11.8560 -11.7158 -11.7158 -8.0747 -8.0747 5.7575 5.7575 6.6426 6.6426 6.6836 6.6836 10.7863 10.7863 14.6639 14.6639 15.6203 15.6203 16.0673 16.0673 k = 0.5163-0.2604 0.4082 ( 1104 PWs) bands (ev): -30.7543 -30.7543 -12.2379 -12.2379 -11.8550 -11.8550 -11.7141 -11.7141 -8.0792 -8.0792 5.7561 5.7561 6.6568 6.6568 6.6923 6.6923 10.7642 10.7642 14.6530 14.6530 15.6080 15.6080 16.1054 16.1055 k = 0.5109-0.2698 0.4082 ( 1106 PWs) bands (ev): -30.7543 -30.7543 -12.2382 -12.2382 -11.8543 -11.8543 -11.7129 -11.7129 -8.0825 -8.0825 5.7551 5.7551 6.6662 6.6662 6.6994 6.6994 10.7483 10.7483 14.6451 14.6451 15.5991 15.5991 16.1334 16.1334 k = 0.5054-0.2793 0.4082 ( 1106 PWs) bands (ev): -30.7543 -30.7543 -12.2384 -12.2384 -11.8539 -11.8539 -11.7121 -11.7121 -8.0845 -8.0845 5.7546 5.7546 6.6715 6.6715 6.7041 6.7041 10.7387 10.7387 14.6404 14.6404 15.5938 15.5938 16.1490 16.1490 k = 0.5000-0.2887 0.4082 ( 1106 PWs) bands (ev): -30.7543 -30.7543 -12.2384 -12.2384 -11.8538 -11.8538 -11.7119 -11.7119 -8.0851 -8.0851 5.7544 5.7544 6.6731 6.6731 6.7057 6.7057 10.7355 10.7355 14.6388 14.6388 15.5920 15.5920 16.1530 16.1531 Writing output data file CaO.save init_run : 0.20s CPU 0.99s WALL ( 1 calls) electrons : 66.54s CPU 69.98s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.19s WALL ( 1 calls) potinit : 0.01s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 66.54s CPU 69.97s 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 : 0.02s CPU 0.02s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.02s WALL ( 425 calls) cegterg : 63.20s CPU 64.56s WALL ( 845 calls) Called by sum_band: Called by *egterg: h_psi : 25.25s CPU 25.80s WALL ( 14102 calls) s_psi : 0.74s CPU 0.87s WALL ( 14102 calls) g_psi : 0.07s CPU 0.05s WALL ( 12832 calls) cdiaghg : 34.14s CPU 34.76s WALL ( 13257 calls) cegterg:over : 1.76s CPU 1.80s WALL ( 12832 calls) cegterg:upda : 1.34s CPU 1.39s WALL ( 12832 calls) cegterg:last : 0.61s CPU 0.64s WALL ( 2182 calls) cdiaghg:chol : 1.67s CPU 1.76s WALL ( 13257 calls) cdiaghg:inve : 0.43s CPU 0.51s WALL ( 13257 calls) cdiaghg:para : 2.46s CPU 2.34s WALL ( 26514 calls) Called by h_psi: h_psi:vloc : 23.04s CPU 23.59s WALL ( 14102 calls) h_psi:vnl : 2.18s CPU 2.16s WALL ( 14102 calls) add_vuspsi : 1.11s CPU 1.09s WALL ( 14102 calls) General routines calbec : 1.02s CPU 1.04s WALL ( 14102 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 21.45s CPU 21.93s WALL ( 636548 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.08s CPU 0.08s WALL ( 850 calls) Parallel routines fft_scatter : 11.32s CPU 11.60s WALL ( 636571 calls) PWSCF : 1m13.90s CPU 1m41.13s WALL This run was terminated on: 16:16:50 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=