Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:30:42 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: ./Al2O.save/ 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 27 16 4 565 251 39 Max 28 17 5 568 262 43 Sum 979 583 169 20395 9185 1471 bravais-lattice index = 14 lattice parameter (alat) = 6.6545 a.u. unit-cell volume = 208.3649 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 12.00 number of Kohn-Sham states= 20 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)= 6.654466 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Al 3.00 26.98150 Al( 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= 420 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023810 k( 2) = ( 0.0078125 -0.0045105 0.0063789), wk = 0.0023810 k( 3) = ( 0.0156250 -0.0090211 0.0127578), wk = 0.0023810 k( 4) = ( 0.0234375 -0.0135316 0.0191366), wk = 0.0023810 k( 5) = ( 0.0312500 -0.0180422 0.0255155), wk = 0.0023810 k( 6) = ( 0.0390625 -0.0225527 0.0318944), wk = 0.0023810 k( 7) = ( 0.0468750 -0.0270633 0.0382733), wk = 0.0023810 k( 8) = ( 0.0546875 -0.0315738 0.0446522), wk = 0.0023810 k( 9) = ( 0.0625000 -0.0360844 0.0510310), wk = 0.0023810 k( 10) = ( 0.0703125 -0.0405949 0.0574099), wk = 0.0023810 k( 11) = ( 0.0781250 -0.0451055 0.0637888), wk = 0.0023810 k( 12) = ( 0.0859375 -0.0496160 0.0701677), wk = 0.0023810 k( 13) = ( 0.0937500 -0.0541266 0.0765466), wk = 0.0023810 k( 14) = ( 0.1015625 -0.0586371 0.0829254), wk = 0.0023810 k( 15) = ( 0.1093750 -0.0631477 0.0893043), wk = 0.0023810 k( 16) = ( 0.1171875 -0.0676582 0.0956832), wk = 0.0023810 k( 17) = ( 0.1250000 -0.0721688 0.1020621), wk = 0.0023810 k( 18) = ( 0.1328125 -0.0766793 0.1084410), wk = 0.0023810 k( 19) = ( 0.1406250 -0.0811899 0.1148198), wk = 0.0023810 k( 20) = ( 0.1484375 -0.0857004 0.1211987), wk = 0.0023810 k( 21) = ( 0.1562500 -0.0902110 0.1275776), wk = 0.0023810 k( 22) = ( 0.1640625 -0.0947215 0.1339565), wk = 0.0023810 k( 23) = ( 0.1718750 -0.0992321 0.1403353), wk = 0.0023810 k( 24) = ( 0.1796875 -0.1037426 0.1467142), wk = 0.0023810 k( 25) = ( 0.1875000 -0.1082532 0.1530931), wk = 0.0023810 k( 26) = ( 0.1953125 -0.1127637 0.1594720), wk = 0.0023810 k( 27) = ( 0.2031250 -0.1172743 0.1658509), wk = 0.0023810 k( 28) = ( 0.2109375 -0.1217848 0.1722297), wk = 0.0023810 k( 29) = ( 0.2187500 -0.1262954 0.1786086), wk = 0.0023810 k( 30) = ( 0.2265625 -0.1308059 0.1849875), wk = 0.0023810 k( 31) = ( 0.2343750 -0.1353165 0.1913664), wk = 0.0023810 k( 32) = ( 0.2421875 -0.1398270 0.1977453), wk = 0.0023810 k( 33) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0023810 k( 34) = ( 0.2578125 -0.1488481 0.2105030), wk = 0.0023810 k( 35) = ( 0.2656250 -0.1533587 0.2168819), wk = 0.0023810 k( 36) = ( 0.2734375 -0.1578692 0.2232608), wk = 0.0023810 k( 37) = ( 0.2812500 -0.1623798 0.2296397), wk = 0.0023810 k( 38) = ( 0.2890625 -0.1668903 0.2360185), wk = 0.0023810 k( 39) = ( 0.2968750 -0.1714009 0.2423974), wk = 0.0023810 k( 40) = ( 0.3046875 -0.1759114 0.2487763), wk = 0.0023810 k( 41) = ( 0.3125000 -0.1804220 0.2551552), wk = 0.0023810 k( 42) = ( 0.3203125 -0.1849325 0.2615341), wk = 0.0023810 k( 43) = ( 0.3281250 -0.1894431 0.2679129), wk = 0.0023810 k( 44) = ( 0.3359375 -0.1939536 0.2742918), wk = 0.0023810 k( 45) = ( 0.3437500 -0.1984642 0.2806707), wk = 0.0023810 k( 46) = ( 0.3515625 -0.2029747 0.2870496), wk = 0.0023810 k( 47) = ( 0.3593750 -0.2074853 0.2934285), wk = 0.0023810 k( 48) = ( 0.3671875 -0.2119958 0.2998073), wk = 0.0023810 k( 49) = ( 0.3750000 -0.2165064 0.3061862), wk = 0.0023810 k( 50) = ( 0.3828125 -0.2210169 0.3125651), wk = 0.0023810 k( 51) = ( 0.3906250 -0.2255274 0.3189440), wk = 0.0023810 k( 52) = ( 0.3984375 -0.2300380 0.3253229), wk = 0.0023810 k( 53) = ( 0.4062500 -0.2345485 0.3317017), wk = 0.0023810 k( 54) = ( 0.4140625 -0.2390591 0.3380806), wk = 0.0023810 k( 55) = ( 0.4218750 -0.2435696 0.3444595), wk = 0.0023810 k( 56) = ( 0.4296875 -0.2480802 0.3508384), wk = 0.0023810 k( 57) = ( 0.4375000 -0.2525907 0.3572173), wk = 0.0023810 k( 58) = ( 0.4453125 -0.2571013 0.3635961), wk = 0.0023810 k( 59) = ( 0.4531250 -0.2616118 0.3699750), wk = 0.0023810 k( 60) = ( 0.4609375 -0.2661224 0.3763539), wk = 0.0023810 k( 61) = ( 0.4687500 -0.2706329 0.3827328), wk = 0.0023810 k( 62) = ( 0.4765625 -0.2751435 0.3891117), wk = 0.0023810 k( 63) = ( 0.4843750 -0.2796540 0.3954905), wk = 0.0023810 k( 64) = ( 0.4921875 -0.2841646 0.4018694), wk = 0.0023810 k( 65) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0023810 k( 66) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0023810 k( 67) = ( 0.5000000 -0.2796540 0.4146272), wk = 0.0023810 k( 68) = ( 0.5000000 -0.2706329 0.4210060), wk = 0.0023810 k( 69) = ( 0.5000000 -0.2616118 0.4273849), wk = 0.0023810 k( 70) = ( 0.5000000 -0.2525907 0.4337638), wk = 0.0023810 k( 71) = ( 0.5000000 -0.2435696 0.4401427), wk = 0.0023810 k( 72) = ( 0.5000000 -0.2345485 0.4465216), wk = 0.0023810 k( 73) = ( 0.5000000 -0.2255274 0.4529004), wk = 0.0023810 k( 74) = ( 0.5000000 -0.2165064 0.4592793), wk = 0.0023810 k( 75) = ( 0.5000000 -0.2074853 0.4656582), wk = 0.0023810 k( 76) = ( 0.5000000 -0.1984642 0.4720371), wk = 0.0023810 k( 77) = ( 0.5000000 -0.1894431 0.4784160), wk = 0.0023810 k( 78) = ( 0.5000000 -0.1804220 0.4847948), wk = 0.0023810 k( 79) = ( 0.5000000 -0.1714009 0.4911737), wk = 0.0023810 k( 80) = ( 0.5000000 -0.1623798 0.4975526), wk = 0.0023810 k( 81) = ( 0.5000000 -0.1533587 0.5039315), wk = 0.0023810 k( 82) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0023810 k( 83) = ( 0.5000000 -0.1353165 0.5166892), wk = 0.0023810 k( 84) = ( 0.5000000 -0.1262954 0.5230681), wk = 0.0023810 k( 85) = ( 0.5000000 -0.1172743 0.5294470), wk = 0.0023810 k( 86) = ( 0.5000000 -0.1082532 0.5358259), wk = 0.0023810 k( 87) = ( 0.5000000 -0.0992321 0.5422048), wk = 0.0023810 k( 88) = ( 0.5000000 -0.0902110 0.5485836), wk = 0.0023810 k( 89) = ( 0.5000000 -0.0811899 0.5549625), wk = 0.0023810 k( 90) = ( 0.5000000 -0.0721688 0.5613414), wk = 0.0023810 k( 91) = ( 0.5000000 -0.0631477 0.5677203), wk = 0.0023810 k( 92) = ( 0.5000000 -0.0541266 0.5740992), wk = 0.0023810 k( 93) = ( 0.5000000 -0.0451055 0.5804780), wk = 0.0023810 k( 94) = ( 0.5000000 -0.0360844 0.5868569), wk = 0.0023810 k( 95) = ( 0.5000000 -0.0270633 0.5932358), wk = 0.0023810 k( 96) = ( 0.5000000 -0.0180422 0.5996147), wk = 0.0023810 k( 97) = ( 0.5000000 -0.0090211 0.6059936), wk = 0.0023810 k( 98) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0023810 k( 99) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0023810 k( 100) = ( 0.4945652 0.0094133 0.6123724), wk = 0.0023810 k( 101) = ( 0.4891304 0.0188266 0.6123724), wk = 0.0023810 k( 102) = ( 0.4836956 0.0282400 0.6123724), wk = 0.0023810 k( 103) = ( 0.4782609 0.0376533 0.6123724), wk = 0.0023810 k( 104) = ( 0.4728261 0.0470666 0.6123724), wk = 0.0023810 k( 105) = ( 0.4673913 0.0564799 0.6123724), wk = 0.0023810 k( 106) = ( 0.4619565 0.0658932 0.6123724), wk = 0.0023810 k( 107) = ( 0.4565217 0.0753066 0.6123724), wk = 0.0023810 k( 108) = ( 0.4510870 0.0847199 0.6123724), wk = 0.0023810 k( 109) = ( 0.4456522 0.0941332 0.6123724), wk = 0.0023810 k( 110) = ( 0.4402174 0.1035465 0.6123724), wk = 0.0023810 k( 111) = ( 0.4347826 0.1129598 0.6123724), wk = 0.0023810 k( 112) = ( 0.4293478 0.1223731 0.6123724), wk = 0.0023810 k( 113) = ( 0.4239130 0.1317865 0.6123724), wk = 0.0023810 k( 114) = ( 0.4184783 0.1411998 0.6123724), wk = 0.0023810 k( 115) = ( 0.4130435 0.1506131 0.6123724), wk = 0.0023810 k( 116) = ( 0.4076087 0.1600264 0.6123724), wk = 0.0023810 k( 117) = ( 0.4021739 0.1694398 0.6123724), wk = 0.0023810 k( 118) = ( 0.3967391 0.1788531 0.6123724), wk = 0.0023810 k( 119) = ( 0.3913044 0.1882664 0.6123724), wk = 0.0023810 k( 120) = ( 0.3858696 0.1976797 0.6123724), wk = 0.0023810 k( 121) = ( 0.3804348 0.2070930 0.6123724), wk = 0.0023810 k( 122) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0023810 k( 123) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0023810 k( 124) = ( 0.3694030 0.2132749 0.6032325), wk = 0.0023810 k( 125) = ( 0.3638060 0.2100435 0.5940927), wk = 0.0023810 k( 126) = ( 0.3582090 0.2068120 0.5849528), wk = 0.0023810 k( 127) = ( 0.3526119 0.2035806 0.5758129), wk = 0.0023810 k( 128) = ( 0.3470149 0.2003492 0.5666730), wk = 0.0023810 k( 129) = ( 0.3414179 0.1971177 0.5575331), wk = 0.0023810 k( 130) = ( 0.3358209 0.1938863 0.5483932), wk = 0.0023810 k( 131) = ( 0.3302239 0.1906548 0.5392533), wk = 0.0023810 k( 132) = ( 0.3246269 0.1874234 0.5301134), wk = 0.0023810 k( 133) = ( 0.3190299 0.1841920 0.5209736), wk = 0.0023810 k( 134) = ( 0.3134328 0.1809605 0.5118337), wk = 0.0023810 k( 135) = ( 0.3078358 0.1777291 0.5026938), wk = 0.0023810 k( 136) = ( 0.3022388 0.1744977 0.4935539), wk = 0.0023810 k( 137) = ( 0.2966418 0.1712662 0.4844140), wk = 0.0023810 k( 138) = ( 0.2910448 0.1680348 0.4752741), wk = 0.0023810 k( 139) = ( 0.2854478 0.1648033 0.4661342), wk = 0.0023810 k( 140) = ( 0.2798507 0.1615719 0.4569943), wk = 0.0023810 k( 141) = ( 0.2742537 0.1583405 0.4478545), wk = 0.0023810 k( 142) = ( 0.2686567 0.1551090 0.4387146), wk = 0.0023810 k( 143) = ( 0.2630597 0.1518776 0.4295747), wk = 0.0023810 k( 144) = ( 0.2574627 0.1486462 0.4204348), wk = 0.0023810 k( 145) = ( 0.2518657 0.1454147 0.4112949), wk = 0.0023810 k( 146) = ( 0.2462687 0.1421833 0.4021550), wk = 0.0023810 k( 147) = ( 0.2406716 0.1389518 0.3930151), wk = 0.0023810 k( 148) = ( 0.2350746 0.1357204 0.3838753), wk = 0.0023810 k( 149) = ( 0.2294776 0.1324890 0.3747354), wk = 0.0023810 k( 150) = ( 0.2238806 0.1292575 0.3655955), wk = 0.0023810 k( 151) = ( 0.2182836 0.1260261 0.3564556), wk = 0.0023810 k( 152) = ( 0.2126866 0.1227946 0.3473157), wk = 0.0023810 k( 153) = ( 0.2070896 0.1195632 0.3381758), wk = 0.0023810 k( 154) = ( 0.2014925 0.1163318 0.3290359), wk = 0.0023810 k( 155) = ( 0.1958955 0.1131003 0.3198960), wk = 0.0023810 k( 156) = ( 0.1902985 0.1098689 0.3107562), wk = 0.0023810 k( 157) = ( 0.1847015 0.1066375 0.3016163), wk = 0.0023810 k( 158) = ( 0.1791045 0.1034060 0.2924764), wk = 0.0023810 k( 159) = ( 0.1735075 0.1001746 0.2833365), wk = 0.0023810 k( 160) = ( 0.1679104 0.0969431 0.2741966), wk = 0.0023810 k( 161) = ( 0.1623134 0.0937117 0.2650567), wk = 0.0023810 k( 162) = ( 0.1567164 0.0904803 0.2559168), wk = 0.0023810 k( 163) = ( 0.1511194 0.0872488 0.2467770), wk = 0.0023810 k( 164) = ( 0.1455224 0.0840174 0.2376371), wk = 0.0023810 k( 165) = ( 0.1399254 0.0807860 0.2284972), wk = 0.0023810 k( 166) = ( 0.1343284 0.0775545 0.2193573), wk = 0.0023810 k( 167) = ( 0.1287313 0.0743231 0.2102174), wk = 0.0023810 k( 168) = ( 0.1231343 0.0710916 0.2010775), wk = 0.0023810 k( 169) = ( 0.1175373 0.0678602 0.1919376), wk = 0.0023810 k( 170) = ( 0.1119403 0.0646288 0.1827977), wk = 0.0023810 k( 171) = ( 0.1063433 0.0613973 0.1736579), wk = 0.0023810 k( 172) = ( 0.1007463 0.0581659 0.1645180), wk = 0.0023810 k( 173) = ( 0.0951493 0.0549344 0.1553781), wk = 0.0023810 k( 174) = ( 0.0895522 0.0517030 0.1462382), wk = 0.0023810 k( 175) = ( 0.0839552 0.0484716 0.1370983), wk = 0.0023810 k( 176) = ( 0.0783582 0.0452401 0.1279584), wk = 0.0023810 k( 177) = ( 0.0727612 0.0420087 0.1188185), wk = 0.0023810 k( 178) = ( 0.0671642 0.0387773 0.1096786), wk = 0.0023810 k( 179) = ( 0.0615672 0.0355458 0.1005388), wk = 0.0023810 k( 180) = ( 0.0559702 0.0323144 0.0913989), wk = 0.0023810 k( 181) = ( 0.0503731 0.0290829 0.0822590), wk = 0.0023810 k( 182) = ( 0.0447761 0.0258515 0.0731191), wk = 0.0023810 k( 183) = ( 0.0391791 0.0226201 0.0639792), wk = 0.0023810 k( 184) = ( 0.0335821 0.0193886 0.0548393), wk = 0.0023810 k( 185) = ( 0.0279851 0.0161572 0.0456994), wk = 0.0023810 k( 186) = ( 0.0223881 0.0129258 0.0365595), wk = 0.0023810 k( 187) = ( 0.0167910 0.0096943 0.0274197), wk = 0.0023810 k( 188) = ( 0.0111940 0.0064629 0.0182798), wk = 0.0023810 k( 189) = ( 0.0055970 0.0032314 0.0091399), wk = 0.0023810 k( 190) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023810 k( 191) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023810 k( 192) = ( 0.0090909 0.0052486 0.0037113), wk = 0.0023810 k( 193) = ( 0.0181818 0.0104973 0.0074227), wk = 0.0023810 k( 194) = ( 0.0272727 0.0157459 0.0111340), wk = 0.0023810 k( 195) = ( 0.0363636 0.0209946 0.0148454), wk = 0.0023810 k( 196) = ( 0.0454546 0.0262432 0.0185567), wk = 0.0023810 k( 197) = ( 0.0545455 0.0314918 0.0222681), wk = 0.0023810 k( 198) = ( 0.0636364 0.0367405 0.0259794), wk = 0.0023810 k( 199) = ( 0.0727273 0.0419891 0.0296908), wk = 0.0023810 k( 200) = ( 0.0818182 0.0472377 0.0334021), wk = 0.0023810 k( 201) = ( 0.0909091 0.0524864 0.0371135), wk = 0.0023810 k( 202) = ( 0.1000000 0.0577350 0.0408248), wk = 0.0023810 k( 203) = ( 0.1090909 0.0629837 0.0445362), wk = 0.0023810 k( 204) = ( 0.1181818 0.0682323 0.0482475), wk = 0.0023810 k( 205) = ( 0.1272727 0.0734809 0.0519589), wk = 0.0023810 k( 206) = ( 0.1363636 0.0787296 0.0556702), wk = 0.0023810 k( 207) = ( 0.1454545 0.0839782 0.0593816), wk = 0.0023810 k( 208) = ( 0.1545455 0.0892269 0.0630929), wk = 0.0023810 k( 209) = ( 0.1636364 0.0944755 0.0668043), wk = 0.0023810 k( 210) = ( 0.1727273 0.0997241 0.0705156), wk = 0.0023810 k( 211) = ( 0.1818182 0.1049728 0.0742270), wk = 0.0023810 k( 212) = ( 0.1909091 0.1102214 0.0779383), wk = 0.0023810 k( 213) = ( 0.2000000 0.1154701 0.0816497), wk = 0.0023810 k( 214) = ( 0.2090909 0.1207187 0.0853610), wk = 0.0023810 k( 215) = ( 0.2181818 0.1259673 0.0890724), wk = 0.0023810 k( 216) = ( 0.2272727 0.1312160 0.0927837), wk = 0.0023810 k( 217) = ( 0.2363636 0.1364646 0.0964951), wk = 0.0023810 k( 218) = ( 0.2454545 0.1417133 0.1002064), wk = 0.0023810 k( 219) = ( 0.2545455 0.1469619 0.1039177), wk = 0.0023810 k( 220) = ( 0.2636364 0.1522105 0.1076291), wk = 0.0023810 k( 221) = ( 0.2727273 0.1574592 0.1113404), wk = 0.0023810 k( 222) = ( 0.2818182 0.1627078 0.1150518), wk = 0.0023810 k( 223) = ( 0.2909091 0.1679564 0.1187631), wk = 0.0023810 k( 224) = ( 0.3000000 0.1732051 0.1224745), wk = 0.0023810 k( 225) = ( 0.3090909 0.1784537 0.1261858), wk = 0.0023810 k( 226) = ( 0.3181818 0.1837024 0.1298972), wk = 0.0023810 k( 227) = ( 0.3272727 0.1889510 0.1336085), wk = 0.0023810 k( 228) = ( 0.3363636 0.1941996 0.1373199), wk = 0.0023810 k( 229) = ( 0.3454546 0.1994483 0.1410312), wk = 0.0023810 k( 230) = ( 0.3545454 0.2046969 0.1447426), wk = 0.0023810 k( 231) = ( 0.3636364 0.2099456 0.1484539), wk = 0.0023810 k( 232) = ( 0.3727273 0.2151942 0.1521653), wk = 0.0023810 k( 233) = ( 0.3818182 0.2204428 0.1558766), wk = 0.0023810 k( 234) = ( 0.3909091 0.2256915 0.1595880), wk = 0.0023810 k( 235) = ( 0.4000000 0.2309401 0.1632993), wk = 0.0023810 k( 236) = ( 0.4090909 0.2361887 0.1670107), wk = 0.0023810 k( 237) = ( 0.4181818 0.2414374 0.1707220), wk = 0.0023810 k( 238) = ( 0.4272727 0.2466860 0.1744334), wk = 0.0023810 k( 239) = ( 0.4363636 0.2519347 0.1781447), wk = 0.0023810 k( 240) = ( 0.4454546 0.2571833 0.1818561), wk = 0.0023810 k( 241) = ( 0.4545455 0.2624319 0.1855674), wk = 0.0023810 k( 242) = ( 0.4636364 0.2676806 0.1892788), wk = 0.0023810 k( 243) = ( 0.4727273 0.2729292 0.1929901), wk = 0.0023810 k( 244) = ( 0.4818182 0.2781779 0.1967014), wk = 0.0023810 k( 245) = ( 0.4909091 0.2834265 0.2004128), wk = 0.0023810 k( 246) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0023810 k( 247) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0023810 k( 248) = ( 0.5032051 0.2794227 0.2093581), wk = 0.0023810 k( 249) = ( 0.5064103 0.2701703 0.2145921), wk = 0.0023810 k( 250) = ( 0.5096154 0.2609179 0.2198260), wk = 0.0023810 k( 251) = ( 0.5128205 0.2516655 0.2250600), wk = 0.0023810 k( 252) = ( 0.5160256 0.2424131 0.2302939), wk = 0.0023810 k( 253) = ( 0.5192308 0.2331607 0.2355279), wk = 0.0023810 k( 254) = ( 0.5224359 0.2239083 0.2407618), wk = 0.0023810 k( 255) = ( 0.5256410 0.2146559 0.2459958), wk = 0.0023810 k( 256) = ( 0.5288462 0.2054035 0.2512297), wk = 0.0023810 k( 257) = ( 0.5320513 0.1961511 0.2564637), wk = 0.0023810 k( 258) = ( 0.5352564 0.1868986 0.2616976), wk = 0.0023810 k( 259) = ( 0.5384615 0.1776462 0.2669316), wk = 0.0023810 k( 260) = ( 0.5416667 0.1683938 0.2721655), wk = 0.0023810 k( 261) = ( 0.5448718 0.1591414 0.2773995), wk = 0.0023810 k( 262) = ( 0.5480769 0.1498890 0.2826334), wk = 0.0023810 k( 263) = ( 0.5512820 0.1406366 0.2878674), wk = 0.0023810 k( 264) = ( 0.5544872 0.1313842 0.2931013), wk = 0.0023810 k( 265) = ( 0.5576923 0.1221318 0.2983353), wk = 0.0023810 k( 266) = ( 0.5608974 0.1128794 0.3035692), wk = 0.0023810 k( 267) = ( 0.5641026 0.1036270 0.3088032), wk = 0.0023810 k( 268) = ( 0.5673077 0.0943746 0.3140371), wk = 0.0023810 k( 269) = ( 0.5705128 0.0851222 0.3192711), wk = 0.0023810 k( 270) = ( 0.5737180 0.0758697 0.3245051), wk = 0.0023810 k( 271) = ( 0.5769231 0.0666173 0.3297390), wk = 0.0023810 k( 272) = ( 0.5801282 0.0573649 0.3349730), wk = 0.0023810 k( 273) = ( 0.5833333 0.0481125 0.3402069), wk = 0.0023810 k( 274) = ( 0.5865385 0.0388601 0.3454409), wk = 0.0023810 k( 275) = ( 0.5897436 0.0296077 0.3506748), wk = 0.0023810 k( 276) = ( 0.5929487 0.0203553 0.3559088), wk = 0.0023810 k( 277) = ( 0.5961538 0.0111029 0.3611427), wk = 0.0023810 k( 278) = ( 0.5993590 0.0018505 0.3663767), wk = 0.0023810 k( 279) = ( 0.6025641 -0.0074019 0.3716106), wk = 0.0023810 k( 280) = ( 0.6057692 -0.0166543 0.3768446), wk = 0.0023810 k( 281) = ( 0.6089744 -0.0259067 0.3820785), wk = 0.0023810 k( 282) = ( 0.6121795 -0.0351591 0.3873125), wk = 0.0023810 k( 283) = ( 0.6153846 -0.0444116 0.3925464), wk = 0.0023810 k( 284) = ( 0.6185897 -0.0536640 0.3977804), wk = 0.0023810 k( 285) = ( 0.6217949 -0.0629164 0.4030143), wk = 0.0023810 k( 286) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0023810 k( 287) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0023810 k( 288) = ( 0.6195652 -0.0690310 0.4171232), wk = 0.0023810 k( 289) = ( 0.6141304 -0.0658932 0.4259982), wk = 0.0023810 k( 290) = ( 0.6086957 -0.0627555 0.4348732), wk = 0.0023810 k( 291) = ( 0.6032609 -0.0596177 0.4437481), wk = 0.0023810 k( 292) = ( 0.5978261 -0.0564799 0.4526231), wk = 0.0023810 k( 293) = ( 0.5923913 -0.0533421 0.4614981), wk = 0.0023810 k( 294) = ( 0.5869565 -0.0502044 0.4703730), wk = 0.0023810 k( 295) = ( 0.5815217 -0.0470666 0.4792480), wk = 0.0023810 k( 296) = ( 0.5760870 -0.0439288 0.4881230), wk = 0.0023810 k( 297) = ( 0.5706522 -0.0407910 0.4969979), wk = 0.0023810 k( 298) = ( 0.5652174 -0.0376533 0.5058729), wk = 0.0023810 k( 299) = ( 0.5597826 -0.0345155 0.5147478), wk = 0.0023810 k( 300) = ( 0.5543478 -0.0313777 0.5236228), wk = 0.0023810 k( 301) = ( 0.5489130 -0.0282400 0.5324978), wk = 0.0023810 k( 302) = ( 0.5434783 -0.0251022 0.5413727), wk = 0.0023810 k( 303) = ( 0.5380435 -0.0219644 0.5502477), wk = 0.0023810 k( 304) = ( 0.5326087 -0.0188266 0.5591227), wk = 0.0023810 k( 305) = ( 0.5271739 -0.0156889 0.5679976), wk = 0.0023810 k( 306) = ( 0.5217391 -0.0125511 0.5768726), wk = 0.0023810 k( 307) = ( 0.5163043 -0.0094133 0.5857475), wk = 0.0023810 k( 308) = ( 0.5108696 -0.0062755 0.5946225), wk = 0.0023810 k( 309) = ( 0.5054348 -0.0031378 0.6034975), wk = 0.0023810 k( 310) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0023810 k( 311) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0023810 k( 312) = ( 0.5000000 0.0064150 0.6033002), wk = 0.0023810 k( 313) = ( 0.5000000 0.0128300 0.5942281), wk = 0.0023810 k( 314) = ( 0.5000000 0.0192450 0.5851559), wk = 0.0023810 k( 315) = ( 0.5000000 0.0256600 0.5760837), wk = 0.0023810 k( 316) = ( 0.5000000 0.0320750 0.5670115), wk = 0.0023810 k( 317) = ( 0.5000000 0.0384900 0.5579393), wk = 0.0023810 k( 318) = ( 0.5000000 0.0449050 0.5488671), wk = 0.0023810 k( 319) = ( 0.5000000 0.0513200 0.5397950), wk = 0.0023810 k( 320) = ( 0.5000000 0.0577350 0.5307228), wk = 0.0023810 k( 321) = ( 0.5000000 0.0641500 0.5216506), wk = 0.0023810 k( 322) = ( 0.5000000 0.0705650 0.5125784), wk = 0.0023810 k( 323) = ( 0.5000000 0.0769800 0.5035062), wk = 0.0023810 k( 324) = ( 0.5000000 0.0833950 0.4944340), wk = 0.0023810 k( 325) = ( 0.5000000 0.0898100 0.4853619), wk = 0.0023810 k( 326) = ( 0.5000000 0.0962250 0.4762897), wk = 0.0023810 k( 327) = ( 0.5000000 0.1026400 0.4672175), wk = 0.0023810 k( 328) = ( 0.5000000 0.1090550 0.4581453), wk = 0.0023810 k( 329) = ( 0.5000000 0.1154701 0.4490731), wk = 0.0023810 k( 330) = ( 0.5000000 0.1218851 0.4400009), wk = 0.0023810 k( 331) = ( 0.5000000 0.1283001 0.4309288), wk = 0.0023810 k( 332) = ( 0.5000000 0.1347151 0.4218566), wk = 0.0023810 k( 333) = ( 0.5000000 0.1411301 0.4127844), wk = 0.0023810 k( 334) = ( 0.5000000 0.1475451 0.4037122), wk = 0.0023810 k( 335) = ( 0.5000000 0.1539601 0.3946400), wk = 0.0023810 k( 336) = ( 0.5000000 0.1603751 0.3855678), wk = 0.0023810 k( 337) = ( 0.5000000 0.1667901 0.3764957), wk = 0.0023810 k( 338) = ( 0.5000000 0.1732051 0.3674235), wk = 0.0023810 k( 339) = ( 0.5000000 0.1796201 0.3583513), wk = 0.0023810 k( 340) = ( 0.5000000 0.1860351 0.3492791), wk = 0.0023810 k( 341) = ( 0.5000000 0.1924501 0.3402069), wk = 0.0023810 k( 342) = ( 0.5000000 0.1988651 0.3311347), wk = 0.0023810 k( 343) = ( 0.5000000 0.2052801 0.3220625), wk = 0.0023810 k( 344) = ( 0.5000000 0.2116951 0.3129904), wk = 0.0023810 k( 345) = ( 0.5000000 0.2181101 0.3039182), wk = 0.0023810 k( 346) = ( 0.5000000 0.2245251 0.2948460), wk = 0.0023810 k( 347) = ( 0.5000000 0.2309401 0.2857738), wk = 0.0023810 k( 348) = ( 0.5000000 0.2373551 0.2767016), wk = 0.0023810 k( 349) = ( 0.5000000 0.2437701 0.2676294), wk = 0.0023810 k( 350) = ( 0.5000000 0.2501851 0.2585572), wk = 0.0023810 k( 351) = ( 0.5000000 0.2566001 0.2494851), wk = 0.0023810 k( 352) = ( 0.5000000 0.2630151 0.2404129), wk = 0.0023810 k( 353) = ( 0.5000000 0.2694301 0.2313407), wk = 0.0023810 k( 354) = ( 0.5000000 0.2758451 0.2222685), wk = 0.0023810 k( 355) = ( 0.5000000 0.2822601 0.2131963), wk = 0.0023810 k( 356) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0023810 k( 357) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0023810 k( 358) = ( 0.4967949 0.2868247 0.2145921), wk = 0.0023810 k( 359) = ( 0.4935897 0.2849742 0.2250600), wk = 0.0023810 k( 360) = ( 0.4903846 0.2831237 0.2355279), wk = 0.0023810 k( 361) = ( 0.4871795 0.2812732 0.2459958), wk = 0.0023810 k( 362) = ( 0.4839744 0.2794227 0.2564637), wk = 0.0023810 k( 363) = ( 0.4807692 0.2775722 0.2669316), wk = 0.0023810 k( 364) = ( 0.4775641 0.2757218 0.2773995), wk = 0.0023810 k( 365) = ( 0.4743590 0.2738713 0.2878674), wk = 0.0023810 k( 366) = ( 0.4711538 0.2720208 0.2983353), wk = 0.0023810 k( 367) = ( 0.4679487 0.2701703 0.3088032), wk = 0.0023810 k( 368) = ( 0.4647436 0.2683198 0.3192711), wk = 0.0023810 k( 369) = ( 0.4615385 0.2664694 0.3297390), wk = 0.0023810 k( 370) = ( 0.4583333 0.2646189 0.3402069), wk = 0.0023810 k( 371) = ( 0.4551282 0.2627684 0.3506748), wk = 0.0023810 k( 372) = ( 0.4519231 0.2609179 0.3611427), wk = 0.0023810 k( 373) = ( 0.4487179 0.2590674 0.3716106), wk = 0.0023810 k( 374) = ( 0.4455128 0.2572169 0.3820785), wk = 0.0023810 k( 375) = ( 0.4423077 0.2553665 0.3925464), wk = 0.0023810 k( 376) = ( 0.4391026 0.2535160 0.4030143), wk = 0.0023810 k( 377) = ( 0.4358974 0.2516655 0.4134822), wk = 0.0023810 k( 378) = ( 0.4326923 0.2498150 0.4239501), wk = 0.0023810 k( 379) = ( 0.4294872 0.2479645 0.4344181), wk = 0.0023810 k( 380) = ( 0.4262821 0.2461141 0.4448860), wk = 0.0023810 k( 381) = ( 0.4230769 0.2442636 0.4553539), wk = 0.0023810 k( 382) = ( 0.4198718 0.2424131 0.4658218), wk = 0.0023810 k( 383) = ( 0.4166667 0.2405626 0.4762897), wk = 0.0023810 k( 384) = ( 0.4134615 0.2387121 0.4867576), wk = 0.0023810 k( 385) = ( 0.4102564 0.2368616 0.4972255), wk = 0.0023810 k( 386) = ( 0.4070513 0.2350112 0.5076934), wk = 0.0023810 k( 387) = ( 0.4038462 0.2331607 0.5181613), wk = 0.0023810 k( 388) = ( 0.4006410 0.2313102 0.5286292), wk = 0.0023810 k( 389) = ( 0.3974359 0.2294597 0.5390971), wk = 0.0023810 k( 390) = ( 0.3942308 0.2276092 0.5495650), wk = 0.0023810 k( 391) = ( 0.3910256 0.2257588 0.5600329), wk = 0.0023810 k( 392) = ( 0.3878205 0.2239083 0.5705008), wk = 0.0023810 k( 393) = ( 0.3846154 0.2220578 0.5809687), wk = 0.0023810 k( 394) = ( 0.3814103 0.2202073 0.5914366), wk = 0.0023810 k( 395) = ( 0.3782051 0.2183568 0.6019045), wk = 0.0023810 k( 396) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0023810 k( 397) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0023810 k( 398) = ( 0.6195652 -0.0815821 0.4082483), wk = 0.0023810 k( 399) = ( 0.6141304 -0.0909954 0.4082483), wk = 0.0023810 k( 400) = ( 0.6086957 -0.1004087 0.4082483), wk = 0.0023810 k( 401) = ( 0.6032609 -0.1098221 0.4082483), wk = 0.0023810 k( 402) = ( 0.5978261 -0.1192354 0.4082483), wk = 0.0023810 k( 403) = ( 0.5923913 -0.1286487 0.4082483), wk = 0.0023810 k( 404) = ( 0.5869565 -0.1380620 0.4082483), wk = 0.0023810 k( 405) = ( 0.5815217 -0.1474753 0.4082483), wk = 0.0023810 k( 406) = ( 0.5760870 -0.1568887 0.4082483), wk = 0.0023810 k( 407) = ( 0.5706522 -0.1663020 0.4082483), wk = 0.0023810 k( 408) = ( 0.5652174 -0.1757153 0.4082483), wk = 0.0023810 k( 409) = ( 0.5597826 -0.1851286 0.4082483), wk = 0.0023810 k( 410) = ( 0.5543478 -0.1945419 0.4082483), wk = 0.0023810 k( 411) = ( 0.5489130 -0.2039553 0.4082483), wk = 0.0023810 k( 412) = ( 0.5434783 -0.2133686 0.4082483), wk = 0.0023810 k( 413) = ( 0.5380435 -0.2227819 0.4082483), wk = 0.0023810 k( 414) = ( 0.5326087 -0.2321952 0.4082483), wk = 0.0023810 k( 415) = ( 0.5271739 -0.2416085 0.4082483), wk = 0.0023810 k( 416) = ( 0.5217391 -0.2510219 0.4082483), wk = 0.0023810 k( 417) = ( 0.5163043 -0.2604352 0.4082483), wk = 0.0023810 k( 418) = ( 0.5108696 -0.2698485 0.4082483), wk = 0.0023810 k( 419) = ( 0.5054348 -0.2792618 0.4082483), wk = 0.0023810 k( 420) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0023810 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023810 k( 2) = ( 0.0078125 0.0000000 0.0078125), wk = 0.0023810 k( 3) = ( 0.0156250 0.0000000 0.0156250), wk = 0.0023810 k( 4) = ( 0.0234375 -0.0000000 0.0234375), wk = 0.0023810 k( 5) = ( 0.0312500 0.0000000 0.0312500), wk = 0.0023810 k( 6) = ( 0.0390625 0.0000000 0.0390625), wk = 0.0023810 k( 7) = ( 0.0468750 -0.0000000 0.0468750), wk = 0.0023810 k( 8) = ( 0.0546875 0.0000000 0.0546875), wk = 0.0023810 k( 9) = ( 0.0625000 0.0000000 0.0625000), wk = 0.0023810 k( 10) = ( 0.0703125 0.0000000 0.0703125), wk = 0.0023810 k( 11) = ( 0.0781250 0.0000000 0.0781250), wk = 0.0023810 k( 12) = ( 0.0859375 0.0000000 0.0859375), wk = 0.0023810 k( 13) = ( 0.0937500 -0.0000000 0.0937500), wk = 0.0023810 k( 14) = ( 0.1015625 0.0000000 0.1015625), wk = 0.0023810 k( 15) = ( 0.1093750 0.0000000 0.1093750), wk = 0.0023810 k( 16) = ( 0.1171875 0.0000000 0.1171875), wk = 0.0023810 k( 17) = ( 0.1250000 0.0000000 0.1250000), wk = 0.0023810 k( 18) = ( 0.1328125 0.0000000 0.1328125), wk = 0.0023810 k( 19) = ( 0.1406250 0.0000000 0.1406250), wk = 0.0023810 k( 20) = ( 0.1484375 0.0000000 0.1484375), wk = 0.0023810 k( 21) = ( 0.1562500 0.0000000 0.1562500), wk = 0.0023810 k( 22) = ( 0.1640625 0.0000000 0.1640625), wk = 0.0023810 k( 23) = ( 0.1718750 0.0000000 0.1718750), wk = 0.0023810 k( 24) = ( 0.1796875 -0.0000000 0.1796875), wk = 0.0023810 k( 25) = ( 0.1875000 -0.0000000 0.1875000), wk = 0.0023810 k( 26) = ( 0.1953125 0.0000000 0.1953125), wk = 0.0023810 k( 27) = ( 0.2031250 0.0000000 0.2031250), wk = 0.0023810 k( 28) = ( 0.2109375 -0.0000000 0.2109375), wk = 0.0023810 k( 29) = ( 0.2187500 0.0000000 0.2187500), wk = 0.0023810 k( 30) = ( 0.2265625 0.0000000 0.2265625), wk = 0.0023810 k( 31) = ( 0.2343750 0.0000000 0.2343750), wk = 0.0023810 k( 32) = ( 0.2421875 -0.0000000 0.2421875), wk = 0.0023810 k( 33) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0023810 k( 34) = ( 0.2578125 0.0000000 0.2578125), wk = 0.0023810 k( 35) = ( 0.2656250 0.0000000 0.2656250), wk = 0.0023810 k( 36) = ( 0.2734375 0.0000000 0.2734375), wk = 0.0023810 k( 37) = ( 0.2812500 0.0000000 0.2812500), wk = 0.0023810 k( 38) = ( 0.2890625 0.0000000 0.2890625), wk = 0.0023810 k( 39) = ( 0.2968750 0.0000000 0.2968750), wk = 0.0023810 k( 40) = ( 0.3046875 0.0000000 0.3046875), wk = 0.0023810 k( 41) = ( 0.3125000 0.0000000 0.3125000), wk = 0.0023810 k( 42) = ( 0.3203125 0.0000000 0.3203125), wk = 0.0023810 k( 43) = ( 0.3281250 0.0000000 0.3281250), wk = 0.0023810 k( 44) = ( 0.3359375 0.0000000 0.3359375), wk = 0.0023810 k( 45) = ( 0.3437500 0.0000000 0.3437500), wk = 0.0023810 k( 46) = ( 0.3515625 0.0000000 0.3515625), wk = 0.0023810 k( 47) = ( 0.3593750 -0.0000000 0.3593750), wk = 0.0023810 k( 48) = ( 0.3671875 -0.0000000 0.3671875), wk = 0.0023810 k( 49) = ( 0.3750000 -0.0000000 0.3750000), wk = 0.0023810 k( 50) = ( 0.3828125 0.0000000 0.3828125), wk = 0.0023810 k( 51) = ( 0.3906250 0.0000000 0.3906250), wk = 0.0023810 k( 52) = ( 0.3984375 0.0000000 0.3984375), wk = 0.0023810 k( 53) = ( 0.4062500 0.0000000 0.4062500), wk = 0.0023810 k( 54) = ( 0.4140625 0.0000000 0.4140625), wk = 0.0023810 k( 55) = ( 0.4218750 -0.0000000 0.4218750), wk = 0.0023810 k( 56) = ( 0.4296875 -0.0000000 0.4296875), wk = 0.0023810 k( 57) = ( 0.4375000 0.0000000 0.4375000), wk = 0.0023810 k( 58) = ( 0.4453125 -0.0000000 0.4453125), wk = 0.0023810 k( 59) = ( 0.4531250 0.0000000 0.4531250), wk = 0.0023810 k( 60) = ( 0.4609375 -0.0000000 0.4609375), wk = 0.0023810 k( 61) = ( 0.4687500 0.0000000 0.4687500), wk = 0.0023810 k( 62) = ( 0.4765625 -0.0000000 0.4765625), wk = 0.0023810 k( 63) = ( 0.4843750 -0.0000000 0.4843750), wk = 0.0023810 k( 64) = ( 0.4921875 -0.0000000 0.4921875), wk = 0.0023810 k( 65) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0023810 k( 66) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0023810 k( 67) = ( 0.5000000 0.0078125 0.5078125), wk = 0.0023810 k( 68) = ( 0.5000000 0.0156250 0.5156250), wk = 0.0023810 k( 69) = ( 0.5000000 0.0234375 0.5234375), wk = 0.0023810 k( 70) = ( 0.5000000 0.0312500 0.5312500), wk = 0.0023810 k( 71) = ( 0.5000000 0.0390625 0.5390625), wk = 0.0023810 k( 72) = ( 0.5000000 0.0468750 0.5468750), wk = 0.0023810 k( 73) = ( 0.5000000 0.0546875 0.5546875), wk = 0.0023810 k( 74) = ( 0.5000000 0.0625000 0.5625000), wk = 0.0023810 k( 75) = ( 0.5000000 0.0703125 0.5703125), wk = 0.0023810 k( 76) = ( 0.5000000 0.0781250 0.5781250), wk = 0.0023810 k( 77) = ( 0.5000000 0.0859375 0.5859375), wk = 0.0023810 k( 78) = ( 0.5000000 0.0937500 0.5937500), wk = 0.0023810 k( 79) = ( 0.5000000 0.1015625 0.6015625), wk = 0.0023810 k( 80) = ( 0.5000000 0.1093750 0.6093750), wk = 0.0023810 k( 81) = ( 0.5000000 0.1171875 0.6171875), wk = 0.0023810 k( 82) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0023810 k( 83) = ( 0.5000000 0.1328125 0.6328125), wk = 0.0023810 k( 84) = ( 0.5000000 0.1406250 0.6406250), wk = 0.0023810 k( 85) = ( 0.5000000 0.1484375 0.6484375), wk = 0.0023810 k( 86) = ( 0.5000000 0.1562500 0.6562500), wk = 0.0023810 k( 87) = ( 0.5000000 0.1640625 0.6640625), wk = 0.0023810 k( 88) = ( 0.5000000 0.1718750 0.6718750), wk = 0.0023810 k( 89) = ( 0.5000000 0.1796875 0.6796875), wk = 0.0023810 k( 90) = ( 0.5000000 0.1875000 0.6875000), wk = 0.0023810 k( 91) = ( 0.5000000 0.1953125 0.6953125), wk = 0.0023810 k( 92) = ( 0.5000000 0.2031250 0.7031250), wk = 0.0023810 k( 93) = ( 0.5000000 0.2109375 0.7109375), wk = 0.0023810 k( 94) = ( 0.5000000 0.2187500 0.7187500), wk = 0.0023810 k( 95) = ( 0.5000000 0.2265625 0.7265625), wk = 0.0023810 k( 96) = ( 0.5000000 0.2343750 0.7343750), wk = 0.0023810 k( 97) = ( 0.5000000 0.2421875 0.7421875), wk = 0.0023810 k( 98) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0023810 k( 99) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0023810 k( 100) = ( 0.4945652 0.2554348 0.7500000), wk = 0.0023810 k( 101) = ( 0.4891304 0.2608696 0.7500000), wk = 0.0023810 k( 102) = ( 0.4836956 0.2663044 0.7500000), wk = 0.0023810 k( 103) = ( 0.4782609 0.2717391 0.7500000), wk = 0.0023810 k( 104) = ( 0.4728261 0.2771739 0.7500000), wk = 0.0023810 k( 105) = ( 0.4673913 0.2826087 0.7500000), wk = 0.0023810 k( 106) = ( 0.4619565 0.2880435 0.7500000), wk = 0.0023810 k( 107) = ( 0.4565217 0.2934783 0.7500000), wk = 0.0023810 k( 108) = ( 0.4510870 0.2989130 0.7500000), wk = 0.0023810 k( 109) = ( 0.4456522 0.3043478 0.7500000), wk = 0.0023810 k( 110) = ( 0.4402174 0.3097826 0.7500000), wk = 0.0023810 k( 111) = ( 0.4347826 0.3152174 0.7500000), wk = 0.0023810 k( 112) = ( 0.4293478 0.3206522 0.7500000), wk = 0.0023810 k( 113) = ( 0.4239130 0.3260870 0.7500000), wk = 0.0023810 k( 114) = ( 0.4184783 0.3315217 0.7500000), wk = 0.0023810 k( 115) = ( 0.4130435 0.3369565 0.7500000), wk = 0.0023810 k( 116) = ( 0.4076087 0.3423913 0.7500000), wk = 0.0023810 k( 117) = ( 0.4021739 0.3478261 0.7500000), wk = 0.0023810 k( 118) = ( 0.3967391 0.3532609 0.7500000), wk = 0.0023810 k( 119) = ( 0.3913044 0.3586956 0.7500000), wk = 0.0023810 k( 120) = ( 0.3858696 0.3641304 0.7500000), wk = 0.0023810 k( 121) = ( 0.3804348 0.3695652 0.7500000), wk = 0.0023810 k( 122) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0023810 k( 123) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0023810 k( 124) = ( 0.3694030 0.3694030 0.7388060), wk = 0.0023810 k( 125) = ( 0.3638060 0.3638060 0.7276119), wk = 0.0023810 k( 126) = ( 0.3582090 0.3582090 0.7164179), wk = 0.0023810 k( 127) = ( 0.3526119 0.3526119 0.7052239), wk = 0.0023810 k( 128) = ( 0.3470149 0.3470149 0.6940298), wk = 0.0023810 k( 129) = ( 0.3414179 0.3414179 0.6828358), wk = 0.0023810 k( 130) = ( 0.3358209 0.3358209 0.6716418), wk = 0.0023810 k( 131) = ( 0.3302239 0.3302239 0.6604478), wk = 0.0023810 k( 132) = ( 0.3246269 0.3246269 0.6492537), wk = 0.0023810 k( 133) = ( 0.3190299 0.3190299 0.6380597), wk = 0.0023810 k( 134) = ( 0.3134328 0.3134328 0.6268657), wk = 0.0023810 k( 135) = ( 0.3078358 0.3078358 0.6156716), wk = 0.0023810 k( 136) = ( 0.3022388 0.3022388 0.6044776), wk = 0.0023810 k( 137) = ( 0.2966418 0.2966418 0.5932836), wk = 0.0023810 k( 138) = ( 0.2910448 0.2910448 0.5820895), wk = 0.0023810 k( 139) = ( 0.2854478 0.2854478 0.5708955), wk = 0.0023810 k( 140) = ( 0.2798507 0.2798507 0.5597015), wk = 0.0023810 k( 141) = ( 0.2742537 0.2742537 0.5485075), wk = 0.0023810 k( 142) = ( 0.2686567 0.2686567 0.5373134), wk = 0.0023810 k( 143) = ( 0.2630597 0.2630597 0.5261194), wk = 0.0023810 k( 144) = ( 0.2574627 0.2574627 0.5149254), wk = 0.0023810 k( 145) = ( 0.2518657 0.2518657 0.5037313), wk = 0.0023810 k( 146) = ( 0.2462687 0.2462687 0.4925373), wk = 0.0023810 k( 147) = ( 0.2406716 0.2406716 0.4813433), wk = 0.0023810 k( 148) = ( 0.2350746 0.2350746 0.4701493), wk = 0.0023810 k( 149) = ( 0.2294776 0.2294776 0.4589552), wk = 0.0023810 k( 150) = ( 0.2238806 0.2238806 0.4477612), wk = 0.0023810 k( 151) = ( 0.2182836 0.2182836 0.4365672), wk = 0.0023810 k( 152) = ( 0.2126866 0.2126866 0.4253731), wk = 0.0023810 k( 153) = ( 0.2070896 0.2070896 0.4141791), wk = 0.0023810 k( 154) = ( 0.2014925 0.2014925 0.4029851), wk = 0.0023810 k( 155) = ( 0.1958955 0.1958955 0.3917910), wk = 0.0023810 k( 156) = ( 0.1902985 0.1902985 0.3805970), wk = 0.0023810 k( 157) = ( 0.1847015 0.1847015 0.3694030), wk = 0.0023810 k( 158) = ( 0.1791045 0.1791045 0.3582090), wk = 0.0023810 k( 159) = ( 0.1735075 0.1735075 0.3470149), wk = 0.0023810 k( 160) = ( 0.1679104 0.1679104 0.3358209), wk = 0.0023810 k( 161) = ( 0.1623134 0.1623134 0.3246269), wk = 0.0023810 k( 162) = ( 0.1567164 0.1567164 0.3134328), wk = 0.0023810 k( 163) = ( 0.1511194 0.1511194 0.3022388), wk = 0.0023810 k( 164) = ( 0.1455224 0.1455224 0.2910448), wk = 0.0023810 k( 165) = ( 0.1399254 0.1399254 0.2798507), wk = 0.0023810 k( 166) = ( 0.1343284 0.1343284 0.2686567), wk = 0.0023810 k( 167) = ( 0.1287313 0.1287313 0.2574627), wk = 0.0023810 k( 168) = ( 0.1231343 0.1231343 0.2462687), wk = 0.0023810 k( 169) = ( 0.1175373 0.1175373 0.2350746), wk = 0.0023810 k( 170) = ( 0.1119403 0.1119403 0.2238806), wk = 0.0023810 k( 171) = ( 0.1063433 0.1063433 0.2126866), wk = 0.0023810 k( 172) = ( 0.1007463 0.1007463 0.2014925), wk = 0.0023810 k( 173) = ( 0.0951493 0.0951493 0.1902985), wk = 0.0023810 k( 174) = ( 0.0895522 0.0895522 0.1791045), wk = 0.0023810 k( 175) = ( 0.0839552 0.0839552 0.1679104), wk = 0.0023810 k( 176) = ( 0.0783582 0.0783582 0.1567164), wk = 0.0023810 k( 177) = ( 0.0727612 0.0727612 0.1455224), wk = 0.0023810 k( 178) = ( 0.0671642 0.0671642 0.1343284), wk = 0.0023810 k( 179) = ( 0.0615672 0.0615672 0.1231343), wk = 0.0023810 k( 180) = ( 0.0559702 0.0559702 0.1119403), wk = 0.0023810 k( 181) = ( 0.0503731 0.0503731 0.1007463), wk = 0.0023810 k( 182) = ( 0.0447761 0.0447761 0.0895522), wk = 0.0023810 k( 183) = ( 0.0391791 0.0391791 0.0783582), wk = 0.0023810 k( 184) = ( 0.0335821 0.0335821 0.0671642), wk = 0.0023810 k( 185) = ( 0.0279851 0.0279851 0.0559702), wk = 0.0023810 k( 186) = ( 0.0223881 0.0223881 0.0447761), wk = 0.0023810 k( 187) = ( 0.0167910 0.0167910 0.0335821), wk = 0.0023810 k( 188) = ( 0.0111940 0.0111940 0.0223881), wk = 0.0023810 k( 189) = ( 0.0055970 0.0055970 0.0111940), wk = 0.0023810 k( 190) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023810 k( 191) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023810 k( 192) = ( 0.0090909 0.0090909 0.0090909), wk = 0.0023810 k( 193) = ( 0.0181818 0.0181818 0.0181818), wk = 0.0023810 k( 194) = ( 0.0272727 0.0272727 0.0272727), wk = 0.0023810 k( 195) = ( 0.0363636 0.0363636 0.0363636), wk = 0.0023810 k( 196) = ( 0.0454546 0.0454546 0.0454546), wk = 0.0023810 k( 197) = ( 0.0545455 0.0545455 0.0545455), wk = 0.0023810 k( 198) = ( 0.0636364 0.0636364 0.0636364), wk = 0.0023810 k( 199) = ( 0.0727273 0.0727273 0.0727273), wk = 0.0023810 k( 200) = ( 0.0818182 0.0818182 0.0818182), wk = 0.0023810 k( 201) = ( 0.0909091 0.0909091 0.0909091), wk = 0.0023810 k( 202) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0023810 k( 203) = ( 0.1090909 0.1090909 0.1090909), wk = 0.0023810 k( 204) = ( 0.1181818 0.1181818 0.1181818), wk = 0.0023810 k( 205) = ( 0.1272727 0.1272727 0.1272727), wk = 0.0023810 k( 206) = ( 0.1363636 0.1363636 0.1363636), wk = 0.0023810 k( 207) = ( 0.1454545 0.1454545 0.1454545), wk = 0.0023810 k( 208) = ( 0.1545455 0.1545455 0.1545455), wk = 0.0023810 k( 209) = ( 0.1636364 0.1636364 0.1636364), wk = 0.0023810 k( 210) = ( 0.1727273 0.1727273 0.1727273), wk = 0.0023810 k( 211) = ( 0.1818182 0.1818182 0.1818182), wk = 0.0023810 k( 212) = ( 0.1909091 0.1909091 0.1909091), wk = 0.0023810 k( 213) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0023810 k( 214) = ( 0.2090909 0.2090909 0.2090909), wk = 0.0023810 k( 215) = ( 0.2181818 0.2181818 0.2181818), wk = 0.0023810 k( 216) = ( 0.2272727 0.2272727 0.2272727), wk = 0.0023810 k( 217) = ( 0.2363636 0.2363636 0.2363636), wk = 0.0023810 k( 218) = ( 0.2454545 0.2454545 0.2454545), wk = 0.0023810 k( 219) = ( 0.2545455 0.2545455 0.2545455), wk = 0.0023810 k( 220) = ( 0.2636364 0.2636364 0.2636364), wk = 0.0023810 k( 221) = ( 0.2727273 0.2727273 0.2727273), wk = 0.0023810 k( 222) = ( 0.2818182 0.2818182 0.2818182), wk = 0.0023810 k( 223) = ( 0.2909091 0.2909091 0.2909091), wk = 0.0023810 k( 224) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0023810 k( 225) = ( 0.3090909 0.3090909 0.3090909), wk = 0.0023810 k( 226) = ( 0.3181818 0.3181818 0.3181818), wk = 0.0023810 k( 227) = ( 0.3272727 0.3272727 0.3272727), wk = 0.0023810 k( 228) = ( 0.3363636 0.3363636 0.3363636), wk = 0.0023810 k( 229) = ( 0.3454546 0.3454546 0.3454546), wk = 0.0023810 k( 230) = ( 0.3545454 0.3545454 0.3545454), wk = 0.0023810 k( 231) = ( 0.3636364 0.3636364 0.3636364), wk = 0.0023810 k( 232) = ( 0.3727273 0.3727273 0.3727273), wk = 0.0023810 k( 233) = ( 0.3818182 0.3818182 0.3818182), wk = 0.0023810 k( 234) = ( 0.3909091 0.3909091 0.3909091), wk = 0.0023810 k( 235) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0023810 k( 236) = ( 0.4090909 0.4090909 0.4090909), wk = 0.0023810 k( 237) = ( 0.4181818 0.4181818 0.4181818), wk = 0.0023810 k( 238) = ( 0.4272727 0.4272727 0.4272727), wk = 0.0023810 k( 239) = ( 0.4363636 0.4363636 0.4363636), wk = 0.0023810 k( 240) = ( 0.4454546 0.4454546 0.4454546), wk = 0.0023810 k( 241) = ( 0.4545455 0.4545455 0.4545455), wk = 0.0023810 k( 242) = ( 0.4636364 0.4636364 0.4636364), wk = 0.0023810 k( 243) = ( 0.4727273 0.4727273 0.4727273), wk = 0.0023810 k( 244) = ( 0.4818182 0.4818182 0.4818182), wk = 0.0023810 k( 245) = ( 0.4909091 0.4909091 0.4909091), wk = 0.0023810 k( 246) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0023810 k( 247) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0023810 k( 248) = ( 0.5032051 0.4935897 0.5032051), wk = 0.0023810 k( 249) = ( 0.5064103 0.4871795 0.5064103), wk = 0.0023810 k( 250) = ( 0.5096154 0.4807692 0.5096154), wk = 0.0023810 k( 251) = ( 0.5128205 0.4743590 0.5128205), wk = 0.0023810 k( 252) = ( 0.5160256 0.4679487 0.5160256), wk = 0.0023810 k( 253) = ( 0.5192308 0.4615385 0.5192308), wk = 0.0023810 k( 254) = ( 0.5224359 0.4551282 0.5224359), wk = 0.0023810 k( 255) = ( 0.5256410 0.4487180 0.5256410), wk = 0.0023810 k( 256) = ( 0.5288462 0.4423077 0.5288462), wk = 0.0023810 k( 257) = ( 0.5320513 0.4358974 0.5320513), wk = 0.0023810 k( 258) = ( 0.5352564 0.4294872 0.5352564), wk = 0.0023810 k( 259) = ( 0.5384615 0.4230769 0.5384615), wk = 0.0023810 k( 260) = ( 0.5416667 0.4166667 0.5416667), wk = 0.0023810 k( 261) = ( 0.5448718 0.4102564 0.5448718), wk = 0.0023810 k( 262) = ( 0.5480769 0.4038462 0.5480769), wk = 0.0023810 k( 263) = ( 0.5512820 0.3974359 0.5512820), wk = 0.0023810 k( 264) = ( 0.5544872 0.3910256 0.5544872), wk = 0.0023810 k( 265) = ( 0.5576923 0.3846154 0.5576923), wk = 0.0023810 k( 266) = ( 0.5608974 0.3782051 0.5608974), wk = 0.0023810 k( 267) = ( 0.5641026 0.3717949 0.5641026), wk = 0.0023810 k( 268) = ( 0.5673077 0.3653846 0.5673077), wk = 0.0023810 k( 269) = ( 0.5705128 0.3589744 0.5705128), wk = 0.0023810 k( 270) = ( 0.5737180 0.3525641 0.5737180), wk = 0.0023810 k( 271) = ( 0.5769231 0.3461538 0.5769231), wk = 0.0023810 k( 272) = ( 0.5801282 0.3397436 0.5801282), wk = 0.0023810 k( 273) = ( 0.5833333 0.3333333 0.5833333), wk = 0.0023810 k( 274) = ( 0.5865385 0.3269231 0.5865385), wk = 0.0023810 k( 275) = ( 0.5897436 0.3205128 0.5897436), wk = 0.0023810 k( 276) = ( 0.5929487 0.3141026 0.5929487), wk = 0.0023810 k( 277) = ( 0.5961538 0.3076923 0.5961538), wk = 0.0023810 k( 278) = ( 0.5993590 0.3012821 0.5993590), wk = 0.0023810 k( 279) = ( 0.6025641 0.2948718 0.6025641), wk = 0.0023810 k( 280) = ( 0.6057692 0.2884615 0.6057692), wk = 0.0023810 k( 281) = ( 0.6089744 0.2820513 0.6089744), wk = 0.0023810 k( 282) = ( 0.6121795 0.2756410 0.6121795), wk = 0.0023810 k( 283) = ( 0.6153846 0.2692308 0.6153846), wk = 0.0023810 k( 284) = ( 0.6185897 0.2628205 0.6185897), wk = 0.0023810 k( 285) = ( 0.6217949 0.2564103 0.6217949), wk = 0.0023810 k( 286) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0023810 k( 287) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0023810 k( 288) = ( 0.6195652 0.2500000 0.6304348), wk = 0.0023810 k( 289) = ( 0.6141304 0.2500000 0.6358696), wk = 0.0023810 k( 290) = ( 0.6086957 0.2500000 0.6413043), wk = 0.0023810 k( 291) = ( 0.6032609 0.2500000 0.6467391), wk = 0.0023810 k( 292) = ( 0.5978261 0.2500000 0.6521739), wk = 0.0023810 k( 293) = ( 0.5923913 0.2500000 0.6576087), wk = 0.0023810 k( 294) = ( 0.5869565 0.2500000 0.6630435), wk = 0.0023810 k( 295) = ( 0.5815217 0.2500000 0.6684783), wk = 0.0023810 k( 296) = ( 0.5760870 0.2500000 0.6739130), wk = 0.0023810 k( 297) = ( 0.5706522 0.2500000 0.6793478), wk = 0.0023810 k( 298) = ( 0.5652174 0.2500000 0.6847826), wk = 0.0023810 k( 299) = ( 0.5597826 0.2500000 0.6902174), wk = 0.0023810 k( 300) = ( 0.5543478 0.2500000 0.6956522), wk = 0.0023810 k( 301) = ( 0.5489130 0.2500000 0.7010870), wk = 0.0023810 k( 302) = ( 0.5434783 0.2500000 0.7065217), wk = 0.0023810 k( 303) = ( 0.5380435 0.2500000 0.7119565), wk = 0.0023810 k( 304) = ( 0.5326087 0.2500000 0.7173913), wk = 0.0023810 k( 305) = ( 0.5271739 0.2500000 0.7228261), wk = 0.0023810 k( 306) = ( 0.5217391 0.2500000 0.7282609), wk = 0.0023810 k( 307) = ( 0.5163043 0.2500000 0.7336956), wk = 0.0023810 k( 308) = ( 0.5108696 0.2500000 0.7391304), wk = 0.0023810 k( 309) = ( 0.5054348 0.2500000 0.7445652), wk = 0.0023810 k( 310) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0023810 k( 311) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0023810 k( 312) = ( 0.5000000 0.2555556 0.7444444), wk = 0.0023810 k( 313) = ( 0.5000000 0.2611111 0.7388889), wk = 0.0023810 k( 314) = ( 0.5000000 0.2666667 0.7333333), wk = 0.0023810 k( 315) = ( 0.5000000 0.2722222 0.7277778), wk = 0.0023810 k( 316) = ( 0.5000000 0.2777778 0.7222222), wk = 0.0023810 k( 317) = ( 0.5000000 0.2833333 0.7166667), wk = 0.0023810 k( 318) = ( 0.5000000 0.2888889 0.7111111), wk = 0.0023810 k( 319) = ( 0.5000000 0.2944444 0.7055556), wk = 0.0023810 k( 320) = ( 0.5000000 0.3000000 0.7000000), wk = 0.0023810 k( 321) = ( 0.5000000 0.3055556 0.6944444), wk = 0.0023810 k( 322) = ( 0.5000000 0.3111111 0.6888889), wk = 0.0023810 k( 323) = ( 0.5000000 0.3166667 0.6833333), wk = 0.0023810 k( 324) = ( 0.5000000 0.3222222 0.6777778), wk = 0.0023810 k( 325) = ( 0.5000000 0.3277778 0.6722222), wk = 0.0023810 k( 326) = ( 0.5000000 0.3333333 0.6666667), wk = 0.0023810 k( 327) = ( 0.5000000 0.3388889 0.6611111), wk = 0.0023810 k( 328) = ( 0.5000000 0.3444444 0.6555556), wk = 0.0023810 k( 329) = ( 0.5000000 0.3500000 0.6500000), wk = 0.0023810 k( 330) = ( 0.5000000 0.3555556 0.6444444), wk = 0.0023810 k( 331) = ( 0.5000000 0.3611111 0.6388889), wk = 0.0023810 k( 332) = ( 0.5000000 0.3666667 0.6333333), wk = 0.0023810 k( 333) = ( 0.5000000 0.3722222 0.6277778), wk = 0.0023810 k( 334) = ( 0.5000000 0.3777778 0.6222222), wk = 0.0023810 k( 335) = ( 0.5000000 0.3833333 0.6166667), wk = 0.0023810 k( 336) = ( 0.5000000 0.3888889 0.6111111), wk = 0.0023810 k( 337) = ( 0.5000000 0.3944444 0.6055556), wk = 0.0023810 k( 338) = ( 0.5000000 0.4000000 0.6000000), wk = 0.0023810 k( 339) = ( 0.5000000 0.4055556 0.5944444), wk = 0.0023810 k( 340) = ( 0.5000000 0.4111111 0.5888889), wk = 0.0023810 k( 341) = ( 0.5000000 0.4166667 0.5833333), wk = 0.0023810 k( 342) = ( 0.5000000 0.4222222 0.5777778), wk = 0.0023810 k( 343) = ( 0.5000000 0.4277778 0.5722222), wk = 0.0023810 k( 344) = ( 0.5000000 0.4333333 0.5666667), wk = 0.0023810 k( 345) = ( 0.5000000 0.4388889 0.5611111), wk = 0.0023810 k( 346) = ( 0.5000000 0.4444444 0.5555556), wk = 0.0023810 k( 347) = ( 0.5000000 0.4500000 0.5500000), wk = 0.0023810 k( 348) = ( 0.5000000 0.4555556 0.5444444), wk = 0.0023810 k( 349) = ( 0.5000000 0.4611111 0.5388889), wk = 0.0023810 k( 350) = ( 0.5000000 0.4666667 0.5333333), wk = 0.0023810 k( 351) = ( 0.5000000 0.4722222 0.5277778), wk = 0.0023810 k( 352) = ( 0.5000000 0.4777778 0.5222222), wk = 0.0023810 k( 353) = ( 0.5000000 0.4833333 0.5166667), wk = 0.0023810 k( 354) = ( 0.5000000 0.4888889 0.5111111), wk = 0.0023810 k( 355) = ( 0.5000000 0.4944444 0.5055556), wk = 0.0023810 k( 356) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0023810 k( 357) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0023810 k( 358) = ( 0.4967949 0.4967949 0.5064103), wk = 0.0023810 k( 359) = ( 0.4935897 0.4935897 0.5128205), wk = 0.0023810 k( 360) = ( 0.4903846 0.4903846 0.5192308), wk = 0.0023810 k( 361) = ( 0.4871795 0.4871795 0.5256410), wk = 0.0023810 k( 362) = ( 0.4839744 0.4839744 0.5320513), wk = 0.0023810 k( 363) = ( 0.4807692 0.4807692 0.5384615), wk = 0.0023810 k( 364) = ( 0.4775641 0.4775641 0.5448718), wk = 0.0023810 k( 365) = ( 0.4743590 0.4743590 0.5512820), wk = 0.0023810 k( 366) = ( 0.4711538 0.4711538 0.5576923), wk = 0.0023810 k( 367) = ( 0.4679487 0.4679487 0.5641026), wk = 0.0023810 k( 368) = ( 0.4647436 0.4647436 0.5705128), wk = 0.0023810 k( 369) = ( 0.4615385 0.4615385 0.5769231), wk = 0.0023810 k( 370) = ( 0.4583333 0.4583333 0.5833333), wk = 0.0023810 k( 371) = ( 0.4551282 0.4551282 0.5897436), wk = 0.0023810 k( 372) = ( 0.4519231 0.4519231 0.5961538), wk = 0.0023810 k( 373) = ( 0.4487179 0.4487179 0.6025641), wk = 0.0023810 k( 374) = ( 0.4455128 0.4455128 0.6089744), wk = 0.0023810 k( 375) = ( 0.4423077 0.4423077 0.6153846), wk = 0.0023810 k( 376) = ( 0.4391026 0.4391026 0.6217949), wk = 0.0023810 k( 377) = ( 0.4358974 0.4358974 0.6282051), wk = 0.0023810 k( 378) = ( 0.4326923 0.4326923 0.6346154), wk = 0.0023810 k( 379) = ( 0.4294872 0.4294872 0.6410256), wk = 0.0023810 k( 380) = ( 0.4262821 0.4262821 0.6474359), wk = 0.0023810 k( 381) = ( 0.4230769 0.4230769 0.6538462), wk = 0.0023810 k( 382) = ( 0.4198718 0.4198718 0.6602564), wk = 0.0023810 k( 383) = ( 0.4166667 0.4166667 0.6666667), wk = 0.0023810 k( 384) = ( 0.4134615 0.4134615 0.6730769), wk = 0.0023810 k( 385) = ( 0.4102564 0.4102564 0.6794872), wk = 0.0023810 k( 386) = ( 0.4070513 0.4070513 0.6858974), wk = 0.0023810 k( 387) = ( 0.4038462 0.4038462 0.6923077), wk = 0.0023810 k( 388) = ( 0.4006410 0.4006410 0.6987180), wk = 0.0023810 k( 389) = ( 0.3974359 0.3974359 0.7051282), wk = 0.0023810 k( 390) = ( 0.3942308 0.3942308 0.7115385), wk = 0.0023810 k( 391) = ( 0.3910256 0.3910256 0.7179487), wk = 0.0023810 k( 392) = ( 0.3878205 0.3878205 0.7243590), wk = 0.0023810 k( 393) = ( 0.3846154 0.3846154 0.7307692), wk = 0.0023810 k( 394) = ( 0.3814103 0.3814103 0.7371795), wk = 0.0023810 k( 395) = ( 0.3782051 0.3782051 0.7435897), wk = 0.0023810 k( 396) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0023810 k( 397) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0023810 k( 398) = ( 0.6195652 0.2391304 0.6195652), wk = 0.0023810 k( 399) = ( 0.6141304 0.2282609 0.6141304), wk = 0.0023810 k( 400) = ( 0.6086957 0.2173913 0.6086957), wk = 0.0023810 k( 401) = ( 0.6032609 0.2065217 0.6032609), wk = 0.0023810 k( 402) = ( 0.5978261 0.1956522 0.5978261), wk = 0.0023810 k( 403) = ( 0.5923913 0.1847826 0.5923913), wk = 0.0023810 k( 404) = ( 0.5869565 0.1739130 0.5869565), wk = 0.0023810 k( 405) = ( 0.5815217 0.1630435 0.5815217), wk = 0.0023810 k( 406) = ( 0.5760870 0.1521739 0.5760870), wk = 0.0023810 k( 407) = ( 0.5706522 0.1413043 0.5706522), wk = 0.0023810 k( 408) = ( 0.5652174 0.1304348 0.5652174), wk = 0.0023810 k( 409) = ( 0.5597826 0.1195652 0.5597826), wk = 0.0023810 k( 410) = ( 0.5543478 0.1086956 0.5543478), wk = 0.0023810 k( 411) = ( 0.5489130 0.0978261 0.5489130), wk = 0.0023810 k( 412) = ( 0.5434783 0.0869565 0.5434783), wk = 0.0023810 k( 413) = ( 0.5380435 0.0760870 0.5380435), wk = 0.0023810 k( 414) = ( 0.5326087 0.0652174 0.5326087), wk = 0.0023810 k( 415) = ( 0.5271739 0.0543478 0.5271739), wk = 0.0023810 k( 416) = ( 0.5217391 0.0434783 0.5217391), wk = 0.0023810 k( 417) = ( 0.5163043 0.0326087 0.5163043), wk = 0.0023810 k( 418) = ( 0.5108696 0.0217391 0.5108696), wk = 0.0023810 k( 419) = ( 0.5054348 0.0108696 0.5054348), wk = 0.0023810 k( 420) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0023810 Dense grid: 20395 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 9185 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 66, 20) NL pseudopotentials 0.04 Mb ( 33, 82) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.00 Mb ( 566) G-vector shells 0.00 Mb ( 202) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 66, 80) Each subspace H/S matrix 0.01 Mb ( 20, 20) Each matrix 0.05 Mb ( 82, 2, 20) The potential is recalculated from file : ./Al2O.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 1.6 secs Computing kpt #: 2 total cpu time spent up to now is 1.8 secs Computing kpt #: 3 total cpu time spent up to now is 1.9 secs Computing kpt #: 4 total cpu time spent up to now is 2.0 secs Computing kpt #: 5 total cpu time spent up to now is 2.2 secs Computing kpt #: 6 total cpu time spent up to now is 2.3 secs Computing kpt #: 7 total cpu time spent up to now is 2.4 secs Computing kpt #: 8 total cpu time spent up to now is 2.5 secs Computing kpt #: 9 total cpu time spent up to now is 2.6 secs Computing kpt #: 10 total cpu time spent up to now is 2.7 secs Computing kpt #: 11 total cpu time spent up to now is 2.8 secs Computing kpt #: 12 total cpu time spent up to now is 2.9 secs Computing kpt #: 13 total cpu time spent up to now is 3.0 secs Computing kpt #: 14 total cpu time spent up to now is 3.1 secs Computing kpt #: 15 total cpu time spent up to now is 3.2 secs Computing kpt #: 16 total cpu time spent up to now is 3.3 secs Computing kpt #: 17 total cpu time spent up to now is 3.4 secs Computing kpt #: 18 total cpu time spent up to now is 3.4 secs Computing kpt #: 19 total cpu time spent up to now is 3.5 secs Computing kpt #: 20 total cpu time spent up to now is 3.6 secs Computing kpt #: 21 total cpu time spent up to now is 3.7 secs Computing kpt #: 22 total cpu time spent up to now is 3.8 secs Computing kpt #: 23 total cpu time spent up to now is 3.9 secs Computing kpt #: 24 total cpu time spent up to now is 4.0 secs Computing kpt #: 25 total cpu time spent up to now is 4.1 secs Computing kpt #: 26 total cpu time spent up to now is 4.2 secs Computing kpt #: 27 total cpu time spent up to now is 4.3 secs Computing kpt #: 28 total cpu time spent up to now is 4.3 secs Computing kpt #: 29 total cpu time spent up to now is 4.4 secs Computing kpt #: 30 total cpu time spent up to now is 4.5 secs Computing kpt #: 31 total cpu time spent up to now is 4.6 secs Computing kpt #: 32 total cpu time spent up to now is 4.7 secs Computing kpt #: 33 total cpu time spent up to now is 4.8 secs Computing kpt #: 34 total cpu time spent up to now is 4.9 secs Computing kpt #: 35 total cpu time spent up to now is 5.1 secs Computing kpt #: 36 total cpu time spent up to now is 5.2 secs Computing kpt #: 37 total cpu time spent up to now is 5.3 secs Computing kpt #: 38 total cpu time spent up to now is 5.4 secs Computing kpt #: 39 total cpu time spent up to now is 5.5 secs Computing kpt #: 40 total cpu time spent up to now is 5.6 secs Computing kpt #: 41 total cpu time spent up to now is 5.7 secs Computing kpt #: 42 total cpu time spent up to now is 5.8 secs Computing kpt #: 43 total cpu time spent up to now is 5.9 secs Computing kpt #: 44 total cpu time spent up to now is 6.0 secs Computing kpt #: 45 total cpu time spent up to now is 6.1 secs Computing kpt #: 46 total cpu time spent up to now is 6.2 secs Computing kpt #: 47 total cpu time spent up to now is 6.3 secs Computing kpt #: 48 total cpu time spent up to now is 6.3 secs Computing kpt #: 49 total cpu time spent up to now is 6.4 secs Computing kpt #: 50 total cpu time spent up to now is 6.5 secs Computing kpt #: 51 total cpu time spent up to now is 6.6 secs Computing kpt #: 52 total cpu time spent up to now is 6.7 secs Computing kpt #: 53 total cpu time spent up to now is 6.7 secs Computing kpt #: 54 total cpu time spent up to now is 6.8 secs Computing kpt #: 55 total cpu time spent up to now is 6.9 secs Computing kpt #: 56 total cpu time spent up to now is 7.0 secs Computing kpt #: 57 total cpu time spent up to now is 7.0 secs Computing kpt #: 58 total cpu time spent up to now is 7.1 secs Computing kpt #: 59 total cpu time spent up to now is 7.2 secs Computing kpt #: 60 total cpu time spent up to now is 7.3 secs Computing kpt #: 61 total cpu time spent up to now is 7.3 secs Computing kpt #: 62 total cpu time spent up to now is 7.4 secs Computing kpt #: 63 total cpu time spent up to now is 7.5 secs Computing kpt #: 64 total cpu time spent up to now is 7.5 secs Computing kpt #: 65 total cpu time spent up to now is 7.6 secs Computing kpt #: 66 total cpu time spent up to now is 7.7 secs Computing kpt #: 67 total cpu time spent up to now is 7.7 secs Computing kpt #: 68 total cpu time spent up to now is 7.8 secs Computing kpt #: 69 total cpu time spent up to now is 7.9 secs Computing kpt #: 70 total cpu time spent up to now is 8.0 secs Computing kpt #: 71 total cpu time spent up to now is 8.0 secs Computing kpt #: 72 total cpu time spent up to now is 8.1 secs Computing kpt #: 73 total cpu time spent up to now is 8.2 secs Computing kpt #: 74 total cpu time spent up to now is 8.3 secs Computing kpt #: 75 total cpu time spent up to now is 8.4 secs Computing kpt #: 76 total cpu time spent up to now is 8.4 secs Computing kpt #: 77 total cpu time spent up to now is 8.5 secs Computing kpt #: 78 total cpu time spent up to now is 8.6 secs Computing kpt #: 79 total cpu time spent up to now is 8.7 secs Computing kpt #: 80 total cpu time spent up to now is 8.8 secs Computing kpt #: 81 total cpu time spent up to now is 8.9 secs Computing kpt #: 82 total cpu time spent up to now is 9.0 secs Computing kpt #: 83 total cpu time spent up to now is 9.1 secs Computing kpt #: 84 total cpu time spent up to now is 9.1 secs Computing kpt #: 85 total cpu time spent up to now is 9.2 secs Computing kpt #: 86 total cpu time spent up to now is 9.3 secs Computing kpt #: 87 total cpu time spent up to now is 9.4 secs Computing kpt #: 88 total cpu time spent up to now is 9.4 secs Computing kpt #: 89 total cpu time spent up to now is 9.5 secs Computing kpt #: 90 total cpu time spent up to now is 9.6 secs Computing kpt #: 91 total cpu time spent up to now is 9.6 secs Computing kpt #: 92 total cpu time spent up to now is 9.7 secs Computing kpt #: 93 total cpu time spent up to now is 9.7 secs Computing kpt #: 94 total cpu time spent up to now is 9.8 secs Computing kpt #: 95 total cpu time spent up to now is 9.9 secs Computing kpt #: 96 total cpu time spent up to now is 9.9 secs Computing kpt #: 97 total cpu time spent up to now is 10.0 secs Computing kpt #: 98 total cpu time spent up to now is 10.0 secs Computing kpt #: 99 total cpu time spent up to now is 10.1 secs Computing kpt #: 100 total cpu time spent up to now is 10.2 secs Computing kpt #: 101 total cpu time spent up to now is 10.2 secs Computing kpt #: 102 total cpu time spent up to now is 10.3 secs Computing kpt #: 103 total cpu time spent up to now is 10.3 secs Computing kpt #: 104 total cpu time spent up to now is 10.4 secs Computing kpt #: 105 total cpu time spent up to now is 10.5 secs Computing kpt #: 106 total cpu time spent up to now is 10.5 secs Computing kpt #: 107 total cpu time spent up to now is 10.6 secs Computing kpt #: 108 total cpu time spent up to now is 10.6 secs Computing kpt #: 109 total cpu time spent up to now is 10.7 secs Computing kpt #: 110 total cpu time spent up to now is 10.8 secs Computing kpt #: 111 total cpu time spent up to now is 10.8 secs Computing kpt #: 112 total cpu time spent up to now is 10.9 secs Computing kpt #: 113 total cpu time spent up to now is 11.0 secs Computing kpt #: 114 total cpu time spent up to now is 11.1 secs Computing kpt #: 115 total cpu time spent up to now is 11.1 secs Computing kpt #: 116 total cpu time spent up to now is 11.2 secs Computing kpt #: 117 total cpu time spent up to now is 11.3 secs Computing kpt #: 118 total cpu time spent up to now is 11.3 secs Computing kpt #: 119 total cpu time spent up to now is 11.4 secs Computing kpt #: 120 total cpu time spent up to now is 11.5 secs Computing kpt #: 121 total cpu time spent up to now is 11.5 secs Computing kpt #: 122 total cpu time spent up to now is 11.6 secs Computing kpt #: 123 total cpu time spent up to now is 11.7 secs Computing kpt #: 124 total cpu time spent up to now is 11.7 secs Computing kpt #: 125 total cpu time spent up to now is 11.8 secs Computing kpt #: 126 total cpu time spent up to now is 11.8 secs Computing kpt #: 127 total cpu time spent up to now is 11.9 secs Computing kpt #: 128 total cpu time spent up to now is 11.9 secs Computing kpt #: 129 total cpu time spent up to now is 12.0 secs Computing kpt #: 130 total cpu time spent up to now is 12.1 secs Computing kpt #: 131 total cpu time spent up to now is 12.1 secs Computing kpt #: 132 total cpu time spent up to now is 12.2 secs Computing kpt #: 133 total cpu time spent up to now is 12.2 secs Computing kpt #: 134 total cpu time spent up to now is 12.3 secs Computing kpt #: 135 total cpu time spent up to now is 12.3 secs Computing kpt #: 136 total cpu time spent up to now is 12.4 secs Computing kpt #: 137 total cpu time spent up to now is 12.5 secs Computing kpt #: 138 total cpu time spent up to now is 12.5 secs Computing kpt #: 139 total cpu time spent up to now is 12.6 secs Computing kpt #: 140 total cpu time spent up to now is 12.6 secs Computing kpt #: 141 total cpu time spent up to now is 12.7 secs Computing kpt #: 142 total cpu time spent up to now is 12.8 secs Computing kpt #: 143 total cpu time spent up to now is 12.8 secs Computing kpt #: 144 total cpu time spent up to now is 12.9 secs Computing kpt #: 145 total cpu time spent up to now is 12.9 secs Computing kpt #: 146 total cpu time spent up to now is 13.0 secs Computing kpt #: 147 total cpu time spent up to now is 13.1 secs Computing kpt #: 148 total cpu time spent up to now is 13.1 secs Computing kpt #: 149 total cpu time spent up to now is 13.2 secs Computing kpt #: 150 total cpu time spent up to now is 13.3 secs Computing kpt #: 151 total cpu time spent up to now is 13.4 secs Computing kpt #: 152 total cpu time spent up to now is 13.4 secs Computing kpt #: 153 total cpu time spent up to now is 13.5 secs Computing kpt #: 154 total cpu time spent up to now is 13.6 secs Computing kpt #: 155 total cpu time spent up to now is 13.6 secs Computing kpt #: 156 total cpu time spent up to now is 13.7 secs Computing kpt #: 157 total cpu time spent up to now is 13.8 secs Computing kpt #: 158 total cpu time spent up to now is 13.9 secs Computing kpt #: 159 total cpu time spent up to now is 13.9 secs Computing kpt #: 160 total cpu time spent up to now is 14.0 secs Computing kpt #: 161 total cpu time spent up to now is 14.1 secs Computing kpt #: 162 total cpu time spent up to now is 14.1 secs Computing kpt #: 163 total cpu time spent up to now is 14.2 secs Computing kpt #: 164 total cpu time spent up to now is 14.3 secs Computing kpt #: 165 total cpu time spent up to now is 14.4 secs Computing kpt #: 166 total cpu time spent up to now is 14.5 secs Computing kpt #: 167 total cpu time spent up to now is 14.6 secs Computing kpt #: 168 total cpu time spent up to now is 14.7 secs Computing kpt #: 169 total cpu time spent up to now is 14.8 secs Computing kpt #: 170 total cpu time spent up to now is 14.8 secs Computing kpt #: 171 total cpu time spent up to now is 14.9 secs Computing kpt #: 172 total cpu time spent up to now is 15.0 secs Computing kpt #: 173 total cpu time spent up to now is 15.1 secs Computing kpt #: 174 total cpu time spent up to now is 15.2 secs Computing kpt #: 175 total cpu time spent up to now is 15.2 secs Computing kpt #: 176 total cpu time spent up to now is 15.3 secs Computing kpt #: 177 total cpu time spent up to now is 15.4 secs Computing kpt #: 178 total cpu time spent up to now is 15.5 secs Computing kpt #: 179 total cpu time spent up to now is 15.6 secs Computing kpt #: 180 total cpu time spent up to now is 15.7 secs Computing kpt #: 181 total cpu time spent up to now is 15.8 secs Computing kpt #: 182 total cpu time spent up to now is 15.9 secs Computing kpt #: 183 total cpu time spent up to now is 16.0 secs Computing kpt #: 184 total cpu time spent up to now is 16.1 secs Computing kpt #: 185 total cpu time spent up to now is 16.2 secs Computing kpt #: 186 total cpu time spent up to now is 16.3 secs Computing kpt #: 187 total cpu time spent up to now is 16.4 secs Computing kpt #: 188 total cpu time spent up to now is 16.5 secs Computing kpt #: 189 total cpu time spent up to now is 16.6 secs Computing kpt #: 190 total cpu time spent up to now is 16.7 secs Computing kpt #: 191 total cpu time spent up to now is 16.9 secs Computing kpt #: 192 total cpu time spent up to now is 17.0 secs Computing kpt #: 193 total cpu time spent up to now is 17.1 secs Computing kpt #: 194 total cpu time spent up to now is 17.2 secs Computing kpt #: 195 total cpu time spent up to now is 17.3 secs Computing kpt #: 196 total cpu time spent up to now is 17.4 secs Computing kpt #: 197 total cpu time spent up to now is 17.5 secs Computing kpt #: 198 total cpu time spent up to now is 17.6 secs Computing kpt #: 199 total cpu time spent up to now is 17.7 secs Computing kpt #: 200 total cpu time spent up to now is 17.8 secs Computing kpt #: 201 total cpu time spent up to now is 17.9 secs Computing kpt #: 202 total cpu time spent up to now is 18.0 secs Computing kpt #: 203 total cpu time spent up to now is 18.1 secs Computing kpt #: 204 total cpu time spent up to now is 18.2 secs Computing kpt #: 205 total cpu time spent up to now is 18.3 secs Computing kpt #: 206 total cpu time spent up to now is 18.4 secs Computing kpt #: 207 total cpu time spent up to now is 18.4 secs Computing kpt #: 208 total cpu time spent up to now is 18.5 secs Computing kpt #: 209 total cpu time spent up to now is 18.6 secs Computing kpt #: 210 total cpu time spent up to now is 18.7 secs Computing kpt #: 211 total cpu time spent up to now is 18.8 secs Computing kpt #: 212 total cpu time spent up to now is 18.8 secs Computing kpt #: 213 total cpu time spent up to now is 18.9 secs Computing kpt #: 214 total cpu time spent up to now is 19.0 secs Computing kpt #: 215 total cpu time spent up to now is 19.1 secs Computing kpt #: 216 total cpu time spent up to now is 19.1 secs Computing kpt #: 217 total cpu time spent up to now is 19.2 secs Computing kpt #: 218 total cpu time spent up to now is 19.3 secs Computing kpt #: 219 total cpu time spent up to now is 19.4 secs Computing kpt #: 220 total cpu time spent up to now is 19.4 secs Computing kpt #: 221 total cpu time spent up to now is 19.5 secs Computing kpt #: 222 total cpu time spent up to now is 19.6 secs Computing kpt #: 223 total cpu time spent up to now is 19.7 secs Computing kpt #: 224 total cpu time spent up to now is 19.8 secs Computing kpt #: 225 total cpu time spent up to now is 19.8 secs Computing kpt #: 226 total cpu time spent up to now is 19.9 secs Computing kpt #: 227 total cpu time spent up to now is 20.0 secs Computing kpt #: 228 total cpu time spent up to now is 20.1 secs Computing kpt #: 229 total cpu time spent up to now is 20.2 secs Computing kpt #: 230 total cpu time spent up to now is 20.2 secs Computing kpt #: 231 total cpu time spent up to now is 20.3 secs Computing kpt #: 232 total cpu time spent up to now is 20.4 secs Computing kpt #: 233 total cpu time spent up to now is 20.5 secs Computing kpt #: 234 total cpu time spent up to now is 20.6 secs Computing kpt #: 235 total cpu time spent up to now is 20.6 secs Computing kpt #: 236 total cpu time spent up to now is 20.7 secs Computing kpt #: 237 total cpu time spent up to now is 20.8 secs Computing kpt #: 238 total cpu time spent up to now is 20.9 secs Computing kpt #: 239 total cpu time spent up to now is 21.0 secs Computing kpt #: 240 total cpu time spent up to now is 21.1 secs Computing kpt #: 241 total cpu time spent up to now is 21.1 secs Computing kpt #: 242 total cpu time spent up to now is 21.2 secs Computing kpt #: 243 total cpu time spent up to now is 21.3 secs Computing kpt #: 244 total cpu time spent up to now is 21.4 secs Computing kpt #: 245 total cpu time spent up to now is 21.5 secs Computing kpt #: 246 total cpu time spent up to now is 21.6 secs Computing kpt #: 247 total cpu time spent up to now is 21.6 secs Computing kpt #: 248 total cpu time spent up to now is 21.7 secs Computing kpt #: 249 total cpu time spent up to now is 21.8 secs Computing kpt #: 250 total cpu time spent up to now is 21.9 secs Computing kpt #: 251 total cpu time spent up to now is 22.0 secs Computing kpt #: 252 total cpu time spent up to now is 22.0 secs Computing kpt #: 253 total cpu time spent up to now is 22.1 secs Computing kpt #: 254 total cpu time spent up to now is 22.2 secs Computing kpt #: 255 total cpu time spent up to now is 22.3 secs Computing kpt #: 256 total cpu time spent up to now is 22.4 secs Computing kpt #: 257 total cpu time spent up to now is 22.4 secs Computing kpt #: 258 total cpu time spent up to now is 22.5 secs Computing kpt #: 259 total cpu time spent up to now is 22.6 secs Computing kpt #: 260 total cpu time spent up to now is 22.7 secs Computing kpt #: 261 total cpu time spent up to now is 22.7 secs Computing kpt #: 262 total cpu time spent up to now is 22.8 secs Computing kpt #: 263 total cpu time spent up to now is 22.9 secs Computing kpt #: 264 total cpu time spent up to now is 22.9 secs Computing kpt #: 265 total cpu time spent up to now is 23.0 secs Computing kpt #: 266 total cpu time spent up to now is 23.1 secs Computing kpt #: 267 total cpu time spent up to now is 23.1 secs Computing kpt #: 268 total cpu time spent up to now is 23.2 secs Computing kpt #: 269 total cpu time spent up to now is 23.3 secs Computing kpt #: 270 total cpu time spent up to now is 23.3 secs Computing kpt #: 271 total cpu time spent up to now is 23.4 secs Computing kpt #: 272 total cpu time spent up to now is 23.5 secs Computing kpt #: 273 total cpu time spent up to now is 23.5 secs Computing kpt #: 274 total cpu time spent up to now is 23.6 secs Computing kpt #: 275 total cpu time spent up to now is 23.6 secs Computing kpt #: 276 total cpu time spent up to now is 23.7 secs Computing kpt #: 277 total cpu time spent up to now is 23.8 secs Computing kpt #: 278 total cpu time spent up to now is 23.8 secs Computing kpt #: 279 total cpu time spent up to now is 23.9 secs Computing kpt #: 280 total cpu time spent up to now is 23.9 secs Computing kpt #: 281 total cpu time spent up to now is 24.0 secs Computing kpt #: 282 total cpu time spent up to now is 24.1 secs Computing kpt #: 283 total cpu time spent up to now is 24.1 secs Computing kpt #: 284 total cpu time spent up to now is 24.2 secs Computing kpt #: 285 total cpu time spent up to now is 24.2 secs Computing kpt #: 286 total cpu time spent up to now is 24.3 secs Computing kpt #: 287 total cpu time spent up to now is 24.4 secs Computing kpt #: 288 total cpu time spent up to now is 24.4 secs Computing kpt #: 289 total cpu time spent up to now is 24.5 secs Computing kpt #: 290 total cpu time spent up to now is 24.6 secs Computing kpt #: 291 total cpu time spent up to now is 24.6 secs Computing kpt #: 292 total cpu time spent up to now is 24.7 secs Computing kpt #: 293 total cpu time spent up to now is 24.8 secs Computing kpt #: 294 total cpu time spent up to now is 24.8 secs Computing kpt #: 295 total cpu time spent up to now is 24.9 secs Computing kpt #: 296 total cpu time spent up to now is 25.0 secs Computing kpt #: 297 total cpu time spent up to now is 25.1 secs Computing kpt #: 298 total cpu time spent up to now is 25.1 secs Computing kpt #: 299 total cpu time spent up to now is 25.2 secs Computing kpt #: 300 total cpu time spent up to now is 25.3 secs Computing kpt #: 301 total cpu time spent up to now is 25.3 secs Computing kpt #: 302 total cpu time spent up to now is 25.4 secs Computing kpt #: 303 total cpu time spent up to now is 25.4 secs Computing kpt #: 304 total cpu time spent up to now is 25.5 secs Computing kpt #: 305 total cpu time spent up to now is 25.6 secs Computing kpt #: 306 total cpu time spent up to now is 25.6 secs Computing kpt #: 307 total cpu time spent up to now is 25.7 secs Computing kpt #: 308 total cpu time spent up to now is 25.7 secs Computing kpt #: 309 total cpu time spent up to now is 25.8 secs Computing kpt #: 310 total cpu time spent up to now is 25.9 secs Computing kpt #: 311 total cpu time spent up to now is 25.9 secs Computing kpt #: 312 total cpu time spent up to now is 26.0 secs Computing kpt #: 313 total cpu time spent up to now is 26.0 secs Computing kpt #: 314 total cpu time spent up to now is 26.1 secs Computing kpt #: 315 total cpu time spent up to now is 26.2 secs Computing kpt #: 316 total cpu time spent up to now is 26.2 secs Computing kpt #: 317 total cpu time spent up to now is 26.3 secs Computing kpt #: 318 total cpu time spent up to now is 26.3 secs Computing kpt #: 319 total cpu time spent up to now is 26.4 secs Computing kpt #: 320 total cpu time spent up to now is 26.5 secs Computing kpt #: 321 total cpu time spent up to now is 26.5 secs Computing kpt #: 322 total cpu time spent up to now is 26.6 secs Computing kpt #: 323 total cpu time spent up to now is 26.7 secs Computing kpt #: 324 total cpu time spent up to now is 26.7 secs Computing kpt #: 325 total cpu time spent up to now is 26.8 secs Computing kpt #: 326 total cpu time spent up to now is 26.9 secs Computing kpt #: 327 total cpu time spent up to now is 26.9 secs Computing kpt #: 328 total cpu time spent up to now is 27.0 secs Computing kpt #: 329 total cpu time spent up to now is 27.0 secs Computing kpt #: 330 total cpu time spent up to now is 27.1 secs Computing kpt #: 331 total cpu time spent up to now is 27.2 secs Computing kpt #: 332 total cpu time spent up to now is 27.2 secs Computing kpt #: 333 total cpu time spent up to now is 27.3 secs Computing kpt #: 334 total cpu time spent up to now is 27.3 secs Computing kpt #: 335 total cpu time spent up to now is 27.4 secs Computing kpt #: 336 total cpu time spent up to now is 27.5 secs Computing kpt #: 337 total cpu time spent up to now is 27.5 secs Computing kpt #: 338 total cpu time spent up to now is 27.6 secs Computing kpt #: 339 total cpu time spent up to now is 27.7 secs Computing kpt #: 340 total cpu time spent up to now is 27.7 secs Computing kpt #: 341 total cpu time spent up to now is 27.8 secs Computing kpt #: 342 total cpu time spent up to now is 27.9 secs Computing kpt #: 343 total cpu time spent up to now is 27.9 secs Computing kpt #: 344 total cpu time spent up to now is 28.0 secs Computing kpt #: 345 total cpu time spent up to now is 28.1 secs Computing kpt #: 346 total cpu time spent up to now is 28.2 secs Computing kpt #: 347 total cpu time spent up to now is 28.3 secs Computing kpt #: 348 total cpu time spent up to now is 28.4 secs Computing kpt #: 349 total cpu time spent up to now is 28.4 secs Computing kpt #: 350 total cpu time spent up to now is 28.5 secs Computing kpt #: 351 total cpu time spent up to now is 28.6 secs Computing kpt #: 352 total cpu time spent up to now is 28.7 secs Computing kpt #: 353 total cpu time spent up to now is 28.8 secs Computing kpt #: 354 total cpu time spent up to now is 28.9 secs Computing kpt #: 355 total cpu time spent up to now is 28.9 secs Computing kpt #: 356 total cpu time spent up to now is 29.0 secs Computing kpt #: 357 total cpu time spent up to now is 29.1 secs Computing kpt #: 358 total cpu time spent up to now is 29.2 secs Computing kpt #: 359 total cpu time spent up to now is 29.3 secs Computing kpt #: 360 total cpu time spent up to now is 29.4 secs Computing kpt #: 361 total cpu time spent up to now is 29.4 secs Computing kpt #: 362 total cpu time spent up to now is 29.5 secs Computing kpt #: 363 total cpu time spent up to now is 29.6 secs Computing kpt #: 364 total cpu time spent up to now is 29.7 secs Computing kpt #: 365 total cpu time spent up to now is 29.8 secs Computing kpt #: 366 total cpu time spent up to now is 29.8 secs Computing kpt #: 367 total cpu time spent up to now is 29.9 secs Computing kpt #: 368 total cpu time spent up to now is 30.0 secs Computing kpt #: 369 total cpu time spent up to now is 30.1 secs Computing kpt #: 370 total cpu time spent up to now is 30.1 secs Computing kpt #: 371 total cpu time spent up to now is 30.2 secs Computing kpt #: 372 total cpu time spent up to now is 30.3 secs Computing kpt #: 373 total cpu time spent up to now is 30.4 secs Computing kpt #: 374 total cpu time spent up to now is 30.4 secs Computing kpt #: 375 total cpu time spent up to now is 30.5 secs Computing kpt #: 376 total cpu time spent up to now is 30.6 secs Computing kpt #: 377 total cpu time spent up to now is 30.6 secs Computing kpt #: 378 total cpu time spent up to now is 30.7 secs Computing kpt #: 379 total cpu time spent up to now is 30.7 secs Computing kpt #: 380 total cpu time spent up to now is 30.8 secs Computing kpt #: 381 total cpu time spent up to now is 30.9 secs Computing kpt #: 382 total cpu time spent up to now is 30.9 secs Computing kpt #: 383 total cpu time spent up to now is 31.0 secs Computing kpt #: 384 total cpu time spent up to now is 31.1 secs Computing kpt #: 385 total cpu time spent up to now is 31.1 secs Computing kpt #: 386 total cpu time spent up to now is 31.2 secs Computing kpt #: 387 total cpu time spent up to now is 31.2 secs Computing kpt #: 388 total cpu time spent up to now is 31.3 secs Computing kpt #: 389 total cpu time spent up to now is 31.3 secs Computing kpt #: 390 total cpu time spent up to now is 31.4 secs Computing kpt #: 391 total cpu time spent up to now is 31.5 secs Computing kpt #: 392 total cpu time spent up to now is 31.5 secs Computing kpt #: 393 total cpu time spent up to now is 31.6 secs Computing kpt #: 394 total cpu time spent up to now is 31.6 secs Computing kpt #: 395 total cpu time spent up to now is 31.7 secs Computing kpt #: 396 total cpu time spent up to now is 31.8 secs Computing kpt #: 397 total cpu time spent up to now is 31.8 secs Computing kpt #: 398 total cpu time spent up to now is 31.9 secs Computing kpt #: 399 total cpu time spent up to now is 32.0 secs Computing kpt #: 400 total cpu time spent up to now is 32.0 secs Computing kpt #: 401 total cpu time spent up to now is 32.1 secs Computing kpt #: 402 total cpu time spent up to now is 32.2 secs Computing kpt #: 403 total cpu time spent up to now is 32.3 secs Computing kpt #: 404 total cpu time spent up to now is 32.3 secs Computing kpt #: 405 total cpu time spent up to now is 32.4 secs Computing kpt #: 406 total cpu time spent up to now is 32.5 secs Computing kpt #: 407 total cpu time spent up to now is 32.6 secs Computing kpt #: 408 total cpu time spent up to now is 32.7 secs Computing kpt #: 409 total cpu time spent up to now is 32.8 secs Computing kpt #: 410 total cpu time spent up to now is 32.8 secs Computing kpt #: 411 total cpu time spent up to now is 32.9 secs Computing kpt #: 412 total cpu time spent up to now is 33.0 secs Computing kpt #: 413 total cpu time spent up to now is 33.1 secs Computing kpt #: 414 total cpu time spent up to now is 33.2 secs Computing kpt #: 415 total cpu time spent up to now is 33.2 secs Computing kpt #: 416 total cpu time spent up to now is 33.3 secs Computing kpt #: 417 total cpu time spent up to now is 33.4 secs Computing kpt #: 418 total cpu time spent up to now is 33.5 secs Computing kpt #: 419 total cpu time spent up to now is 33.5 secs Computing kpt #: 420 total cpu time spent up to now is 33.6 secs ethr = 8.33E-08, avg # of iterations = 14.6 total cpu time spent up to now is 33.6 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1139 PWs) bands (ev): -10.5645 -10.5645 4.2992 4.2992 4.6853 4.6853 4.7147 4.7147 4.7147 4.7147 13.8349 13.8349 13.8828 13.8828 13.8828 13.8828 18.6126 18.6126 18.6126 18.6126 k = 0.0078-0.0045 0.0064 ( 1139 PWs) bands (ev): -10.5641 -10.5641 4.2733 4.2733 4.6899 4.6899 4.7138 4.7138 4.7363 4.7363 13.8345 13.8345 13.8811 13.8811 13.8835 13.8835 18.5606 18.5606 18.6139 18.6139 k = 0.0156-0.0090 0.0128 ( 1139 PWs) bands (ev): -10.5627 -10.5627 4.2093 4.2093 4.6900 4.6900 4.7110 4.7110 4.8007 4.8007 13.8322 13.8322 13.8771 13.8771 13.8859 13.8859 18.4330 18.4330 18.6178 18.6178 k = 0.0234-0.0135 0.0191 ( 1139 PWs) bands (ev): -10.5605 -10.5605 4.1273 4.1273 4.6862 4.6862 4.7064 4.7064 4.8875 4.8875 13.8254 13.8254 13.8735 13.8735 13.8898 13.8898 18.2680 18.2680 18.6244 18.6244 k = 0.0312-0.0180 0.0255 ( 1139 PWs) bands (ev): -10.5574 -10.5574 4.0376 4.0376 4.6802 4.6802 4.7000 4.7000 4.9848 4.9848 13.8112 13.8112 13.8733 13.8733 13.8953 13.8953 18.0848 18.0848 18.6336 18.6336 k = 0.0391-0.0226 0.0319 ( 1135 PWs) bands (ev): -10.5534 -10.5534 3.9446 3.9446 4.6723 4.6723 4.6919 4.6919 5.0876 5.0876 13.7892 13.7892 13.8771 13.8771 13.9024 13.9024 17.8918 17.8918 18.6454 18.6454 k = 0.0469-0.0271 0.0383 ( 1135 PWs) bands (ev): -10.5485 -10.5485 3.8504 3.8504 4.6625 4.6625 4.6819 4.6819 5.1939 5.1939 13.7604 13.7604 13.8841 13.8841 13.9110 13.9110 17.6929 17.6929 18.6598 18.6598 k = 0.0547-0.0316 0.0447 ( 1135 PWs) bands (ev): -10.5427 -10.5427 3.7560 3.7560 4.6511 4.6511 4.6703 4.6703 5.3024 5.3024 13.7258 13.7258 13.8934 13.8934 13.9210 13.9210 17.4905 17.4905 18.6768 18.6768 k = 0.0625-0.0361 0.0510 ( 1135 PWs) bands (ev): -10.5361 -10.5361 3.6621 3.6621 4.6380 4.6380 4.6570 4.6570 5.4126 5.4126 13.6861 13.6861 13.9046 13.9046 13.9326 13.9326 17.2858 17.2858 18.6965 18.6965 k = 0.0703-0.0406 0.0574 ( 1139 PWs) bands (ev): -10.5286 -10.5286 3.5690 3.5690 4.6233 4.6233 4.6420 4.6420 5.5239 5.5239 13.6417 13.6417 13.9176 13.9176 13.9457 13.9457 17.0800 17.0800 18.7187 18.7187 k = 0.0781-0.0451 0.0638 ( 1139 PWs) bands (ev): -10.5204 -10.5204 3.4770 3.4770 4.6070 4.6070 4.6256 4.6256 5.6362 5.6362 13.5931 13.5931 13.9322 13.9322 13.9601 13.9601 16.8737 16.8737 18.7436 18.7436 k = 0.0859-0.0496 0.0702 ( 1147 PWs) bands (ev): -10.5113 -10.5113 3.3862 3.3862 4.5893 4.5893 4.6076 4.6076 5.7491 5.7491 13.5407 13.5407 13.9484 13.9484 13.9760 13.9760 16.6676 16.6676 18.7710 18.7710 k = 0.0938-0.0541 0.0765 ( 1147 PWs) bands (ev): -10.5014 -10.5014 3.2967 3.2967 4.5702 4.5702 4.5882 4.5882 5.8624 5.8624 13.4848 13.4848 13.9660 13.9660 13.9932 13.9932 16.4622 16.4622 18.8009 18.8009 k = 0.1016-0.0586 0.0829 ( 1147 PWs) bands (ev): -10.4907 -10.4907 3.2087 3.2087 4.5497 4.5497 4.5675 4.5675 5.9760 5.9760 13.4257 13.4257 13.9850 13.9850 14.0118 14.0118 16.2580 16.2580 18.8335 18.8335 k = 0.1094-0.0631 0.0893 ( 1151 PWs) bands (ev): -10.4793 -10.4793 3.1222 3.1222 4.5280 4.5280 4.5455 4.5455 6.0897 6.0897 13.3638 13.3638 14.0053 14.0053 14.0316 14.0316 16.0554 16.0554 18.8686 18.8686 k = 0.1172-0.0677 0.0957 ( 1151 PWs) bands (ev): -10.4672 -10.4672 3.0374 3.0374 4.5051 4.5051 4.5223 4.5223 6.2032 6.2032 13.2994 13.2994 14.0270 14.0270 14.0527 14.0527 15.8548 15.8548 18.9062 18.9062 k = 0.1250-0.0722 0.1021 ( 1151 PWs) bands (ev): -10.4543 -10.4543 2.9542 2.9542 4.4811 4.4811 4.4980 4.4980 6.3165 6.3165 13.2329 13.2329 14.0499 14.0499 14.0750 14.0750 15.6566 15.6566 18.9463 18.9463 k = 0.1328-0.0767 0.1084 ( 1151 PWs) bands (ev): -10.4408 -10.4408 2.8726 2.8726 4.4561 4.4561 4.4726 4.4726 6.4292 6.4292 13.1645 13.1645 14.0740 14.0740 14.0985 14.0985 15.4611 15.4611 18.9890 18.9890 k = 0.1406-0.0812 0.1148 ( 1154 PWs) bands (ev): -10.4266 -10.4266 2.7928 2.7928 4.4301 4.4301 4.4463 4.4463 6.5412 6.5412 13.0946 13.0946 14.0992 14.0992 14.1231 14.1231 15.2688 15.2688 19.0341 19.0341 k = 0.1484-0.0857 0.1212 ( 1154 PWs) bands (ev): -10.4118 -10.4118 2.7148 2.7148 4.4033 4.4033 4.4192 4.4192 6.6524 6.6524 13.0234 13.0234 14.1255 14.1255 14.1487 14.1487 15.0800 15.0800 19.0817 19.0817 k = 0.1562-0.0902 0.1276 ( 1154 PWs) bands (ev): -10.3964 -10.3964 2.6386 2.6386 4.3757 4.3757 4.3913 4.3913 6.7623 6.7623 12.9511 12.9511 14.1529 14.1529 14.1754 14.1754 14.8949 14.8949 19.1317 19.1317 k = 0.1641-0.0947 0.1340 ( 1154 PWs) bands (ev): -10.3805 -10.3805 2.5642 2.5642 4.3475 4.3475 4.3627 4.3627 6.8708 6.8708 12.8781 12.8781 14.1812 14.1812 14.2031 14.2031 14.7141 14.7141 19.1841 19.1841 k = 0.1719-0.0992 0.1403 ( 1138 PWs) bands (ev): -10.3640 -10.3640 2.4917 2.4917 4.3187 4.3187 4.3336 4.3336 6.9777 6.9777 12.8046 12.8046 14.2105 14.2105 14.2317 14.2317 14.5379 14.5379 19.2390 19.2390 k = 0.1797-0.1037 0.1467 ( 1134 PWs) bands (ev): -10.3470 -10.3470 2.4211 2.4211 4.2893 4.2893 4.3039 4.3039 7.0826 7.0826 12.7307 12.7307 14.2406 14.2406 14.2611 14.2611 14.3666 14.3666 19.2962 19.2962 k = 0.1875-0.1083 0.1531 ( 1134 PWs) bands (ev): -10.3296 -10.3296 2.3523 2.3523 4.2595 4.2595 4.2738 4.2738 7.1852 7.1852 12.6567 12.6567 14.2006 14.2006 14.2715 14.2715 14.2914 14.2914 19.3558 19.3558 k = 0.1953-0.1128 0.1595 ( 1134 PWs) bands (ev): -10.3118 -10.3118 2.2855 2.2855 4.2294 4.2294 4.2434 4.2434 7.2851 7.2851 12.5828 12.5828 14.0403 14.0403 14.3032 14.3032 14.3224 14.3224 19.4176 19.4176 k = 0.2031-0.1173 0.1659 ( 1134 PWs) bands (ev): -10.2936 -10.2936 2.2206 2.2206 4.1991 4.1991 4.2127 4.2127 7.3820 7.3820 12.5092 12.5092 13.8863 13.8863 14.3356 14.3356 14.3541 14.3541 19.4816 19.4816 k = 0.2109-0.1218 0.1722 ( 1134 PWs) bands (ev): -10.2750 -10.2750 2.1576 2.1576 4.1685 4.1685 4.1818 4.1818 7.4756 7.4756 12.4359 12.4359 13.7389 13.7389 14.3686 14.3686 14.3865 14.3865 19.5479 19.5479 k = 0.2188-0.1263 0.1786 ( 1130 PWs) bands (ev): -10.2562 -10.2562 2.0966 2.0966 4.1379 4.1379 4.1508 4.1508 7.5652 7.5652 12.3633 12.3633 13.5985 13.5985 14.4022 14.4022 14.4194 14.4194 19.6164 19.6164 k = 0.2266-0.1308 0.1850 ( 1118 PWs) bands (ev): -10.2371 -10.2371 2.0376 2.0376 4.1073 4.1073 4.1198 4.1198 7.6507 7.6507 12.2914 12.2914 13.4657 13.4657 14.4363 14.4363 14.4529 14.4529 19.6870 19.6870 k = 0.2344-0.1353 0.1914 ( 1118 PWs) bands (ev): -10.2178 -10.2178 1.9806 1.9806 4.0767 4.0767 4.0889 4.0889 7.7314 7.7314 12.2203 12.2203 13.3409 13.3409 14.4708 14.4708 14.4868 14.4868 19.7596 19.7596 k = 0.2422-0.1398 0.1977 ( 1118 PWs) bands (ev): -10.1984 -10.1984 1.9255 1.9255 4.0462 4.0462 4.0581 4.0581 7.8069 7.8069 12.1503 12.1503 13.2247 13.2247 14.5057 14.5057 14.5211 14.5211 19.8342 19.8342 k = 0.2500-0.1443 0.2041 ( 1118 PWs) bands (ev): -10.1788 -10.1788 1.8723 1.8723 4.0159 4.0159 4.0275 4.0275 7.8767 7.8767 12.0814 12.0814 13.1174 13.1174 14.5409 14.5409 14.5557 14.5557 19.9108 19.9108 k = 0.2578-0.1488 0.2105 ( 1118 PWs) bands (ev): -10.1592 -10.1592 1.8212 1.8212 3.9859 3.9859 3.9972 3.9972 7.9404 7.9404 12.0136 12.0136 13.0196 13.0196 14.5763 14.5763 14.5906 14.5906 19.9892 19.9892 k = 0.2656-0.1534 0.2169 ( 1118 PWs) bands (ev): -10.1395 -10.1395 1.7720 1.7720 3.9562 3.9562 3.9672 3.9672 7.9976 7.9976 11.9473 11.9473 12.9316 12.9316 14.6119 14.6119 14.6256 14.6256 20.0694 20.0694 k = 0.2734-0.1579 0.2233 ( 1122 PWs) bands (ev): -10.1199 -10.1199 1.7248 1.7248 3.9269 3.9269 3.9377 3.9377 8.0478 8.0478 11.8823 11.8823 12.8538 12.8538 14.6475 14.6475 14.6607 14.6607 20.1513 20.1513 k = 0.2812-0.1624 0.2296 ( 1130 PWs) bands (ev): -10.1003 -10.1003 1.6795 1.6795 3.8981 3.8981 3.9085 3.9085 8.0908 8.0908 11.8189 11.8189 12.7865 12.7865 14.6832 14.6832 14.6959 14.6959 20.2348 20.2348 k = 0.2891-0.1669 0.2360 ( 1126 PWs) bands (ev): -10.0809 -10.0809 1.6362 1.6362 3.8698 3.8698 3.8800 3.8800 8.1264 8.1264 11.7570 11.7570 12.7299 12.7299 14.7187 14.7187 14.7310 14.7310 20.3198 20.3198 k = 0.2969-0.1714 0.2424 ( 1126 PWs) bands (ev): -10.0616 -10.0616 1.5948 1.5948 3.8421 3.8421 3.8519 3.8519 8.1544 8.1544 11.6969 11.6969 12.6840 12.6840 14.7541 14.7541 14.7659 14.7659 20.4061 20.4061 k = 0.3047-0.1759 0.2488 ( 1118 PWs) bands (ev): -10.0425 -10.0425 1.5553 1.5553 3.8149 3.8149 3.8246 3.8246 8.1750 8.1750 11.6385 11.6385 12.6488 12.6488 14.7893 14.7893 14.8007 14.8007 20.4937 20.4937 k = 0.3125-0.1804 0.2552 ( 1118 PWs) bands (ev): -10.0238 -10.0238 1.5177 1.5177 3.7885 3.7885 3.7979 3.7979 8.1882 8.1882 11.5819 11.5819 12.6238 12.6238 14.8241 14.8241 14.8351 14.8351 20.5823 20.5823 k = 0.3203-0.1849 0.2615 ( 1118 PWs) bands (ev): -10.0053 -10.0053 1.4820 1.4820 3.7628 3.7628 3.7719 3.7719 8.1943 8.1943 11.5272 11.5272 12.6090 12.6090 14.8585 14.8585 14.8691 14.8691 20.6719 20.6719 k = 0.3281-0.1894 0.2679 ( 1118 PWs) bands (ev): -9.9872 -9.9872 1.4481 1.4481 3.7378 3.7378 3.7467 3.7467 8.1938 8.1938 11.4744 11.4744 12.6036 12.6036 14.8924 14.8924 14.9026 14.9026 20.6574 20.6574 k = 0.3359-0.1940 0.2743 ( 1118 PWs) bands (ev): -9.9695 -9.9695 1.4160 1.4160 3.7137 3.7137 3.7224 3.7224 8.1871 8.1871 11.4237 11.4237 12.6070 12.6070 14.9256 14.9256 14.9355 14.9355 20.5788 20.5788 k = 0.3438-0.1985 0.2807 ( 1118 PWs) bands (ev): -9.9523 -9.9523 1.3858 1.3858 3.6904 3.6904 3.6989 3.6989 8.1750 8.1750 11.3749 11.3749 12.6186 12.6186 14.9582 14.9582 14.9677 14.9677 20.4994 20.4994 k = 0.3516-0.2030 0.2870 ( 1126 PWs) bands (ev): -9.9356 -9.9356 1.3573 1.3573 3.6680 3.6680 3.6763 3.6763 8.1580 8.1580 11.3283 11.3283 12.6375 12.6375 14.9900 14.9900 14.9992 14.9992 20.4196 20.4196 k = 0.3594-0.2075 0.2934 ( 1126 PWs) bands (ev): -9.9194 -9.9194 1.3306 1.3306 3.6466 3.6466 3.6547 3.6547 8.1369 8.1369 11.2839 11.2839 12.6627 12.6627 15.0208 15.0208 15.0298 15.0298 20.3397 20.3397 k = 0.3672-0.2120 0.2998 ( 1126 PWs) bands (ev): -9.9038 -9.9038 1.3056 1.3056 3.6261 3.6261 3.6340 3.6340 8.1124 8.1124 11.2416 11.2416 12.6934 12.6934 15.0507 15.0507 15.0594 15.0594 20.2604 20.2604 k = 0.3750-0.2165 0.3062 ( 1126 PWs) bands (ev): -9.8889 -9.8889 1.2822 1.2822 3.6066 3.6066 3.6144 3.6144 8.0853 8.0853 11.2015 11.2015 12.7287 12.7287 15.0796 15.0796 15.0880 15.0880 20.1819 20.1819 k = 0.3828-0.2210 0.3126 ( 1134 PWs) bands (ev): -9.8746 -9.8746 1.2605 1.2605 3.5882 3.5882 3.5957 3.5957 8.0563 8.0563 11.1637 11.1637 12.7675 12.7675 15.1072 15.1072 15.1154 15.1154 20.1049 20.1049 k = 0.3906-0.2255 0.3189 ( 1126 PWs) bands (ev): -9.8610 -9.8610 1.2405 1.2405 3.5708 3.5708 3.5782 3.5782 8.0260 8.0260 11.1283 11.1283 12.8090 12.8090 15.1336 15.1336 15.1416 15.1416 20.0297 20.0297 k = 0.3984-0.2300 0.3253 ( 1126 PWs) bands (ev): -9.8483 -9.8483 1.2219 1.2219 3.5545 3.5545 3.5618 3.5618 7.9952 7.9952 11.0951 11.0951 12.8522 12.8522 15.1586 15.1586 15.1664 15.1664 19.9567 19.9567 k = 0.4062-0.2345 0.3317 ( 1134 PWs) bands (ev): -9.8363 -9.8363 1.2050 1.2050 3.5393 3.5393 3.5464 3.5464 7.9644 7.9644 11.0642 11.0642 12.8962 12.8962 15.1822 15.1822 15.1898 15.1898 19.8866 19.8866 k = 0.4141-0.2391 0.3381 ( 1134 PWs) bands (ev): -9.8251 -9.8251 1.1895 1.1895 3.5253 3.5253 3.5323 3.5323 7.9342 7.9342 11.0358 11.0358 12.9403 12.9403 15.2042 15.2042 15.2117 15.2117 19.8198 19.8198 k = 0.4219-0.2436 0.3445 ( 1138 PWs) bands (ev): -9.8148 -9.8148 1.1755 1.1755 3.5124 3.5124 3.5192 3.5192 7.9050 7.9050 11.0097 11.0097 12.9835 12.9835 15.2247 15.2247 15.2320 15.2320 19.7567 19.7567 k = 0.4297-0.2481 0.3508 ( 1138 PWs) bands (ev): -9.8054 -9.8054 1.1630 1.1630 3.5006 3.5006 3.5074 3.5074 7.8774 7.8774 10.9861 10.9861 13.0252 13.0252 15.2434 15.2434 15.2506 15.2506 19.6979 19.6979 k = 0.4375-0.2526 0.3572 ( 1138 PWs) bands (ev): -9.7969 -9.7969 1.1519 1.1519 3.4901 3.4901 3.4968 3.4968 7.8516 7.8516 10.9649 10.9649 13.0646 13.0646 15.2604 15.2604 15.2675 15.2675 19.6437 19.6437 k = 0.4453-0.2571 0.3636 ( 1138 PWs) bands (ev): -9.7893 -9.7893 1.1421 1.1421 3.4808 3.4808 3.4874 3.4874 7.8281 7.8281 10.9462 10.9462 13.1011 13.1011 15.2756 15.2756 15.2825 15.2825 19.5947 19.5947 k = 0.4531-0.2616 0.3700 ( 1138 PWs) bands (ev): -9.7827 -9.7827 1.1337 1.1337 3.4727 3.4727 3.4792 3.4792 7.8072 7.8072 10.9299 10.9299 13.1341 13.1341 15.2889 15.2889 15.2957 15.2957 19.5512 19.5512 k = 0.4609-0.2661 0.3764 ( 1138 PWs) bands (ev): -9.7771 -9.7771 1.1266 1.1266 3.4658 3.4658 3.4723 3.4723 7.7890 7.7890 10.9161 10.9161 13.1630 13.1630 15.3002 15.3002 15.3070 15.3070 19.5138 19.5138 k = 0.4688-0.2706 0.3827 ( 1130 PWs) bands (ev): -9.7724 -9.7724 1.1209 1.1209 3.4601 3.4601 3.4666 3.4666 7.7739 7.7739 10.9048 10.9048 13.1873 13.1873 15.3095 15.3095 15.3163 15.3163 19.4826 19.4826 k = 0.4766-0.2751 0.3891 ( 1130 PWs) bands (ev): -9.7688 -9.7688 1.1165 1.1165 3.4557 3.4557 3.4621 3.4621 7.7619 7.7619 10.8960 10.8960 13.2066 13.2066 15.3168 15.3168 15.3235 15.3235 19.4580 19.4580 k = 0.4844-0.2797 0.3955 ( 1138 PWs) bands (ev): -9.7663 -9.7663 1.1133 1.1133 3.4526 3.4526 3.4590 3.4590 7.7533 7.7533 10.8898 10.8898 13.2206 13.2206 15.3220 15.3220 15.3287 15.3287 19.4402 19.4402 k = 0.4922-0.2842 0.4019 ( 1138 PWs) bands (ev): -9.7647 -9.7647 1.1114 1.1114 3.4507 3.4507 3.4570 3.4570 7.7481 7.7481 10.8860 10.8860 13.2291 13.2291 15.3252 15.3252 15.3318 15.3318 19.4295 19.4295 k = 0.5000-0.2887 0.4082 ( 1138 PWs) bands (ev): -9.7642 -9.7642 1.1108 1.1108 3.4501 3.4501 3.4564 3.4564 7.7463 7.7463 10.8847 10.8847 13.2320 13.2320 15.3262 15.3262 15.3329 15.3329 19.4259 19.4259 k = 0.5000-0.2887 0.4082 ( 1138 PWs) bands (ev): -9.7642 -9.7642 1.1108 1.1108 3.4501 3.4501 3.4564 3.4564 7.7463 7.7463 10.8847 10.8847 13.2320 13.2320 15.3262 15.3262 15.3329 15.3329 19.4259 19.4259 k = 0.5000-0.2797 0.4146 ( 1138 PWs) bands (ev): -9.7642 -9.7642 1.1118 1.1118 3.4483 3.4483 3.4547 3.4547 7.7502 7.7502 10.8874 10.8874 13.2313 13.2313 15.3205 15.3205 15.3324 15.3324 19.4335 19.4335 k = 0.5000-0.2706 0.4210 ( 1130 PWs) bands (ev): -9.7641 -9.7641 1.1149 1.1149 3.4428 3.4428 3.4498 3.4498 7.7618 7.7618 10.8953 10.8953 13.2290 13.2290 15.2972 15.2972 15.3374 15.3374 19.4562 19.4562 k = 0.5000-0.2616 0.4274 ( 1136 PWs) bands (ev): -9.7640 -9.7640 1.1201 1.1201 3.4332 3.4332 3.4423 3.4423 7.7811 7.7811 10.9084 10.9084 13.2253 13.2253 15.2579 15.2579 15.3466 15.3466 19.4933 19.4933 k = 0.5000-0.2526 0.4338 ( 1134 PWs) bands (ev): -9.7639 -9.7639 1.1273 1.1273 3.4192 3.4192 3.4325 3.4325 7.8079 7.8079 10.9266 10.9266 13.2201 13.2201 15.2039 15.2039 15.3598 15.3598 19.5441 19.5441 k = 0.5000-0.2436 0.4401 ( 1134 PWs) bands (ev): -9.7638 -9.7638 1.1366 1.1366 3.4010 3.4010 3.4206 3.4206 7.8421 7.8421 10.9498 10.9498 13.2134 13.2134 15.1365 15.1365 15.3769 15.3769 19.6075 19.6075 k = 0.5000-0.2345 0.4465 ( 1134 PWs) bands (ev): -9.7636 -9.7636 1.1479 1.1479 3.3788 3.3788 3.4065 3.4065 7.8834 7.8834 10.9777 10.9777 13.2052 13.2052 15.0568 15.0568 15.3978 15.3978 19.6824 19.6824 k = 0.5000-0.2255 0.4529 ( 1134 PWs) bands (ev): -9.7634 -9.7634 1.1613 1.1613 3.3529 3.3529 3.3905 3.3905 7.9316 7.9316 11.0102 11.0102 13.1956 13.1956 14.9662 14.9662 15.4227 15.4227 19.7676 19.7676 k = 0.5000-0.2165 0.4593 ( 1134 PWs) bands (ev): -9.7632 -9.7632 1.1767 1.1767 3.3235 3.3235 3.3727 3.3727 7.9864 7.9864 11.0470 11.0470 13.1844 13.1844 14.8659 14.8659 15.4516 15.4516 19.8618 19.8618 k = 0.5000-0.2075 0.4657 ( 1134 PWs) bands (ev): -9.7630 -9.7630 1.1941 1.1941 3.2907 3.2907 3.3535 3.3535 8.0475 8.0475 11.0879 11.0879 13.1717 13.1717 14.7571 14.7571 15.4845 15.4845 19.9640 19.9640 k = 0.5000-0.1985 0.4720 ( 1134 PWs) bands (ev): -9.7627 -9.7627 1.2135 1.2135 3.2547 3.2547 3.3330 3.3330 8.1145 8.1145 11.1326 11.1326 13.1574 13.1574 14.6411 14.6411 15.5215 15.5215 20.0732 20.0732 k = 0.5000-0.1894 0.4784 ( 1134 PWs) bands (ev): -9.7624 -9.7624 1.2349 1.2349 3.2158 3.2158 3.3114 3.3114 8.1872 8.1872 11.1807 11.1807 13.1417 13.1417 14.5190 14.5190 15.5628 15.5628 20.1883 20.1883 k = 0.5000-0.1804 0.4848 ( 1136 PWs) bands (ev): -9.7621 -9.7621 1.2582 1.2582 3.1741 3.1741 3.2892 3.2892 8.2650 8.2650 11.2319 11.2319 13.1244 13.1244 14.3916 14.3916 15.6083 15.6083 20.3087 20.3087 k = 0.5000-0.1714 0.4912 ( 1136 PWs) bands (ev): -9.7618 -9.7618 1.2835 1.2835 3.1299 3.1299 3.2664 3.2664 8.3478 8.3478 11.2859 11.2859 13.1056 13.1056 14.2599 14.2599 15.6582 15.6582 20.4335 20.4335 k = 0.5000-0.1624 0.4976 ( 1136 PWs) bands (ev): -9.7615 -9.7615 1.3107 1.3107 3.0835 3.0835 3.2433 3.2433 8.4350 8.4350 11.3423 11.3423 13.0852 13.0852 14.1249 14.1249 15.7126 15.7126 20.5141 20.5141 k = 0.5000-0.1534 0.5039 ( 1138 PWs) bands (ev): -9.7612 -9.7612 1.3398 1.3398 3.0349 3.0349 3.2203 3.2203 8.5262 8.5262 11.4009 11.4009 13.0632 13.0632 13.9871 13.9871 15.7714 15.7714 20.3382 20.3382 k = 0.5000-0.1443 0.5103 ( 1134 PWs) bands (ev): -9.7609 -9.7609 1.3707 1.3707 2.9846 2.9846 3.1974 3.1974 8.6211 8.6211 11.4613 11.4613 13.0396 13.0396 13.8475 13.8475 15.8349 15.8349 20.1610 20.1610 k = 0.5000-0.1353 0.5167 ( 1138 PWs) bands (ev): -9.7605 -9.7605 1.4035 1.4035 2.9326 2.9326 3.1749 3.1749 8.7191 8.7191 11.5230 11.5230 13.0145 13.0145 13.7066 13.7066 15.9031 15.9031 19.9833 19.9833 k = 0.5000-0.1263 0.5231 ( 1134 PWs) bands (ev): -9.7602 -9.7602 1.4381 1.4381 2.8791 2.8791 3.1530 3.1530 8.8197 8.8197 11.5858 11.5858 12.9877 12.9877 13.5653 13.5653 15.9761 15.9761 19.8055 19.8055 k = 0.5000-0.1173 0.5294 ( 1134 PWs) bands (ev): -9.7599 -9.7599 1.4744 1.4744 2.8245 2.8245 3.1319 3.1319 8.9225 8.9225 11.6494 11.6494 12.9592 12.9592 13.4242 13.4242 16.0539 16.0539 19.6282 19.6282 k = 0.5000-0.1083 0.5358 ( 1138 PWs) bands (ev): -9.7596 -9.7596 1.5124 1.5124 2.7689 2.7689 3.1117 3.1117 9.0267 9.0267 11.7135 11.7135 12.9291 12.9291 13.2840 13.2840 16.1366 16.1366 19.4518 19.4518 k = 0.5000-0.0992 0.5422 ( 1138 PWs) bands (ev): -9.7593 -9.7593 1.5521 1.5521 2.7124 2.7124 3.0926 3.0926 9.1318 9.1318 11.7777 11.7777 12.8973 12.8973 13.1456 13.1456 16.2242 16.2242 19.2765 19.2765 k = 0.5000-0.0902 0.5486 ( 1142 PWs) bands (ev): -9.7590 -9.7590 1.5934 1.5934 2.6553 2.6553 3.0748 3.0748 9.2368 9.2368 11.8418 11.8418 12.8638 12.8638 13.0100 13.0100 16.3168 16.3168 19.1028 19.1028 k = 0.5000-0.0812 0.5550 ( 1134 PWs) bands (ev): -9.7587 -9.7587 1.6364 1.6364 2.5977 2.5977 3.0583 3.0583 9.3408 9.3408 11.9056 11.9056 12.8285 12.8285 12.8782 12.8782 16.4143 16.4143 18.9309 18.9309 k = 0.5000-0.0722 0.5613 ( 1134 PWs) bands (ev): -9.7585 -9.7585 1.6808 1.6808 2.5399 2.5399 3.0432 3.0432 9.4427 9.4427 11.9688 11.9688 12.7505 12.7505 12.7922 12.7922 16.5168 16.5168 18.7611 18.7611 k = 0.5000-0.0631 0.5677 ( 1138 PWs) bands (ev): -9.7583 -9.7583 1.7267 1.7267 2.4819 2.4819 3.0297 3.0297 9.5410 9.5410 12.0312 12.0312 12.6302 12.6302 12.7533 12.7533 16.6243 16.6243 18.5937 18.5937 k = 0.5000-0.0541 0.5741 ( 1134 PWs) bands (ev): -9.7581 -9.7581 1.7740 1.7740 2.4239 2.4239 3.0179 3.0179 9.6340 9.6340 12.0926 12.0926 12.5178 12.5178 12.7128 12.7128 16.7367 16.7367 18.4290 18.4290 k = 0.5000-0.0451 0.5805 ( 1134 PWs) bands (ev): -9.7579 -9.7579 1.8227 1.8227 2.3661 2.3661 3.0077 3.0077 9.7197 9.7197 12.1528 12.1528 12.4157 12.4157 12.6706 12.6706 16.8539 16.8539 18.2672 18.2672 k = 0.5000-0.0361 0.5869 ( 1134 PWs) bands (ev): -9.7578 -9.7578 1.8726 1.8726 2.3086 2.3086 2.9993 2.9993 9.7956 9.7956 12.2117 12.2117 12.3263 12.3263 12.6266 12.6266 16.9758 16.9758 18.1085 18.1085 k = 0.5000-0.0271 0.5932 ( 1134 PWs) bands (ev): -9.7577 -9.7577 1.9238 1.9238 2.2515 2.2515 2.9927 2.9927 9.8590 9.8590 12.2522 12.2522 12.2694 12.2694 12.5809 12.5809 17.1025 17.1025 17.9531 17.9531 k = 0.5000-0.0180 0.5996 ( 1134 PWs) bands (ev): -9.7576 -9.7576 1.9760 1.9760 2.1949 2.1949 2.9880 2.9880 9.9071 9.9071 12.1968 12.1968 12.3253 12.3253 12.5334 12.5334 17.2337 17.2337 17.8013 17.8013 k = 0.5000-0.0090 0.6060 ( 1142 PWs) bands (ev): -9.7575 -9.7575 2.0292 2.0292 2.1391 2.1391 2.9851 2.9851 9.9371 9.9371 12.1622 12.1622 12.3795 12.3795 12.4842 12.4842 17.3693 17.3693 17.6533 17.6533 k = 0.5000-0.0000 0.6124 ( 1144 PWs) bands (ev): -9.7575 -9.7575 2.0787 2.0787 2.0888 2.0888 2.9842 2.9842 9.9474 9.9474 12.1505 12.1505 12.4259 12.4259 12.4395 12.4395 17.5075 17.5075 17.5110 17.5110 k = 0.5000-0.0000 0.6124 ( 1144 PWs) bands (ev): -9.7575 -9.7575 2.0787 2.0787 2.0888 2.0888 2.9842 2.9842 9.9474 9.9474 12.1505 12.1505 12.4259 12.4259 12.4395 12.4395 17.5075 17.5075 17.5110 17.5110 k = 0.4946 0.0094 0.6124 ( 1140 PWs) bands (ev): -9.7576 -9.7576 2.0460 2.0460 2.1203 2.1203 2.9872 2.9872 9.9431 9.9431 12.1320 12.1320 12.4198 12.4198 12.4693 12.4693 17.4099 17.4099 17.6084 17.6084 k = 0.4891 0.0188 0.6124 ( 1138 PWs) bands (ev): -9.7580 -9.7580 2.0101 2.0101 2.1521 2.1521 2.9965 2.9965 9.9301 9.9301 12.0818 12.0818 12.4510 12.4510 12.5040 12.5040 17.3095 17.3095 17.7082 17.7082 k = 0.4837 0.0282 0.6124 ( 1138 PWs) bands (ev): -9.7585 -9.7585 1.9755 1.9755 2.1793 2.1793 3.0124 3.0124 9.9087 9.9087 12.0172 12.0172 12.5079 12.5079 12.5383 12.5383 17.2077 17.2077 17.8084 17.8084 k = 0.4783 0.0377 0.6124 ( 1138 PWs) bands (ev): -9.7592 -9.7592 1.9422 1.9422 2.2014 2.2014 3.0352 3.0352 9.8792 9.8792 11.9494 11.9494 12.5684 12.5684 12.5827 12.5827 17.1045 17.1045 17.9087 17.9087 k = 0.4728 0.0471 0.6124 ( 1138 PWs) bands (ev): -9.7601 -9.7601 1.9105 1.9105 2.2183 2.2183 3.0645 3.0645 9.8420 9.8420 11.8832 11.8832 12.6017 12.6017 12.6632 12.6632 16.9996 16.9996 18.0090 18.0090 k = 0.4674 0.0565 0.6124 ( 1138 PWs) bands (ev): -9.7610 -9.7610 1.8802 1.8802 2.2305 2.2305 3.0998 3.0998 9.7980 9.7980 11.8206 11.8206 12.6324 12.6324 12.7528 12.7528 16.8930 16.8930 18.1089 18.1089 k = 0.4620 0.0659 0.6124 ( 1140 PWs) bands (ev): -9.7621 -9.7621 1.8515 1.8515 2.2384 2.2384 3.1403 3.1403 9.7481 9.7481 11.7625 11.7625 12.6617 12.6617 12.8488 12.8488 16.7846 16.7846 18.2081 18.2081 k = 0.4565 0.0753 0.6124 ( 1138 PWs) bands (ev): -9.7632 -9.7632 1.8243 1.8243 2.2426 2.2426 3.1849 3.1849 9.6931 9.6931 11.7092 11.7092 12.6895 12.6895 12.9503 12.9503 16.6744 16.6744 18.3061 18.3061 k = 0.4511 0.0847 0.6124 ( 1134 PWs) bands (ev): -9.7644 -9.7644 1.7988 1.7988 2.2439 2.2439 3.2325 3.2325 9.6343 9.6343 11.6608 11.6608 12.7158 12.7158 13.0565 13.0565 16.5622 16.5622 18.4026 18.4026 k = 0.4457 0.0941 0.6124 ( 1136 PWs) bands (ev): -9.7656 -9.7656 1.7749 1.7749 2.2429 2.2429 3.2822 3.2822 9.5728 9.5728 11.6172 11.6172 12.7406 12.7406 13.1669 13.1669 16.4481 16.4481 18.4970 18.4970 k = 0.4402 0.1035 0.6124 ( 1136 PWs) bands (ev): -9.7668 -9.7668 1.7527 1.7527 2.2402 2.2402 3.3329 3.3329 9.5097 9.5097 11.5782 11.5782 12.7638 12.7638 13.2809 13.2809 16.3320 16.3320 18.5888 18.5888 k = 0.4348 0.1130 0.6124 ( 1136 PWs) bands (ev): -9.7680 -9.7680 1.7321 1.7321 2.2363 2.2363 3.3837 3.3837 9.4463 9.4463 11.5435 11.5435 12.7854 12.7854 13.3981 13.3981 16.2141 16.2141 18.6774 18.6774 k = 0.4293 0.1224 0.6124 ( 1140 PWs) bands (ev): -9.7691 -9.7691 1.7133 1.7133 2.2318 2.2318 3.4335 3.4335 9.3837 9.3837 11.5129 11.5129 12.8052 12.8052 13.5181 13.5181 16.0943 16.0943 18.7622 18.7622 k = 0.4239 0.1318 0.6124 ( 1138 PWs) bands (ev): -9.7702 -9.7702 1.6962 1.6962 2.2268 2.2268 3.4815 3.4815 9.3232 9.3232 11.4860 11.4860 12.8233 12.8233 13.6405 13.6405 15.9729 15.9729 18.8424 18.8424 k = 0.4185 0.1412 0.6124 ( 1137 PWs) bands (ev): -9.7712 -9.7712 1.6809 1.6809 2.2217 2.2217 3.5270 3.5270 9.2656 9.2656 11.4626 11.4626 12.8395 12.8395 13.7649 13.7649 15.8498 15.8498 18.9172 18.9172 k = 0.4130 0.1506 0.6124 ( 1137 PWs) bands (ev): -9.7722 -9.7722 1.6673 1.6673 2.2168 2.2168 3.5692 3.5692 9.2122 9.2122 11.4425 11.4425 12.8540 12.8540 13.8910 13.8910 15.7253 15.7253 18.9859 18.9859 k = 0.4076 0.1600 0.6124 ( 1135 PWs) bands (ev): -9.7730 -9.7730 1.6555 1.6555 2.2122 2.2122 3.6074 3.6074 9.1638 9.1638 11.4255 11.4255 12.8665 12.8665 14.0183 14.0183 15.5996 15.5996 19.0476 19.0476 k = 0.4022 0.1694 0.6124 ( 1137 PWs) bands (ev): -9.7737 -9.7737 1.6455 1.6455 2.2081 2.2081 3.6409 3.6409 9.1212 9.1212 11.4114 11.4114 12.8772 12.8772 14.1466 14.1466 15.4730 15.4730 19.1015 19.1015 k = 0.3967 0.1789 0.6124 ( 1138 PWs) bands (ev): -9.7743 -9.7743 1.6373 1.6373 2.2046 2.2046 3.6691 3.6691 9.0853 9.0853 11.4000 11.4000 12.8860 12.8860 14.2752 14.2752 15.3458 15.3458 19.1469 19.1469 k = 0.3913 0.1883 0.6124 ( 1136 PWs) bands (ev): -9.7748 -9.7748 1.6309 1.6309 2.2018 2.2018 3.6916 3.6916 9.0567 9.0567 11.3913 11.3913 12.8928 12.8928 14.4033 14.4033 15.2188 15.2188 19.1830 19.1830 k = 0.3859 0.1977 0.6124 ( 1136 PWs) bands (ev): -9.7752 -9.7752 1.6263 1.6263 2.1997 2.1997 3.7080 3.7080 9.0359 9.0359 11.3851 11.3851 12.8977 12.8977 14.5290 14.5290 15.0940 15.0940 19.2093 19.2093 k = 0.3804 0.2071 0.6124 ( 1136 PWs) bands (ev): -9.7754 -9.7754 1.6236 1.6236 2.1985 2.1985 3.7180 3.7180 9.0232 9.0232 11.3815 11.3815 12.9007 12.9007 14.6453 14.6453 14.9783 14.9783 19.2253 19.2253 k = 0.3750 0.2165 0.6124 ( 1136 PWs) bands (ev): -9.7754 -9.7754 1.6227 1.6227 2.1981 2.1981 3.7213 3.7213 9.0190 9.0190 11.3802 11.3802 12.9017 12.9017 14.7104 14.7104 14.9134 14.9134 19.2306 19.2306 k = 0.3750 0.2165 0.6124 ( 1136 PWs) bands (ev): -9.7754 -9.7754 1.6227 1.6227 2.1981 2.1981 3.7213 3.7213 9.0190 9.0190 11.3802 11.3802 12.9017 12.9017 14.7104 14.7104 14.9134 14.9134 19.2306 19.2306 k = 0.3694 0.2133 0.6032 ( 1135 PWs) bands (ev): -9.7782 -9.7782 1.6677 1.6677 2.1293 2.1293 3.7438 3.7438 9.1010 9.1010 11.3455 11.3455 12.8762 12.8762 14.7785 14.7785 14.8842 14.8842 19.0752 19.0752 k = 0.3638 0.2100 0.5941 ( 1135 PWs) bands (ev): -9.7814 -9.7814 1.7144 1.7144 2.0626 2.0626 3.7669 3.7669 9.1834 9.1834 11.3014 11.3014 12.8504 12.8504 14.8494 14.8494 14.8659 14.8659 18.9215 18.9215 k = 0.3582 0.2068 0.5850 ( 1135 PWs) bands (ev): -9.7851 -9.7851 1.7626 1.7626 1.9981 1.9981 3.7906 3.7906 9.2662 9.2662 11.2489 11.2489 12.8244 12.8244 14.8248 14.8248 14.9559 14.9559 18.7697 18.7697 k = 0.3526 0.2036 0.5758 ( 1135 PWs) bands (ev): -9.7891 -9.7891 1.8123 1.8123 1.9360 1.9360 3.8148 3.8148 9.3491 9.3491 11.1889 11.1889 12.7983 12.7983 14.7965 14.7965 15.0616 15.0616 18.6197 18.6197 k = 0.3470 0.2003 0.5667 ( 1135 PWs) bands (ev): -9.7937 -9.7937 1.8628 1.8628 1.8772 1.8772 3.8395 3.8395 9.4320 9.4320 11.1229 11.1229 12.7721 12.7721 14.7687 14.7687 15.1775 15.1775 18.4717 18.4717 k = 0.3414 0.1971 0.5575 ( 1137 PWs) bands (ev): -9.7988 -9.7988 1.8195 1.8195 1.9165 1.9165 3.8646 3.8646 9.5143 9.5143 11.0520 11.0520 12.7461 12.7461 14.7417 14.7417 15.3022 15.3022 18.3258 18.3258 k = 0.3358 0.1939 0.5484 ( 1141 PWs) bands (ev): -9.8043 -9.8043 1.7657 1.7657 1.9705 1.9705 3.8901 3.8901 9.5955 9.5955 10.9779 10.9779 12.7203 12.7203 14.7156 14.7156 15.4345 15.4345 18.1819 18.1819 k = 0.3302 0.1907 0.5393 ( 1141 PWs) bands (ev): -9.8105 -9.8105 1.7148 1.7148 2.0258 2.0258 3.9159 3.9159 9.6746 9.6746 10.9024 10.9024 12.6947 12.6947 14.6906 14.6906 15.5732 15.5732 18.0402 18.0402 k = 0.3246 0.1874 0.5301 ( 1135 PWs) bands (ev): -9.8171 -9.8171 1.6672 1.6672 2.0825 2.0825 3.9419 3.9419 9.7501 9.7501 10.8277 10.8277 12.6696 12.6696 14.6670 14.6670 15.7170 15.7170 17.9006 17.9006 k = 0.3190 0.1842 0.5210 ( 1131 PWs) bands (ev): -9.8244 -9.8244 1.6228 1.6228 2.1403 2.1403 3.9682 3.9682 9.8195 9.8195 10.7570 10.7570 12.6450 12.6450 14.6448 14.6448 15.8649 15.8649 17.7632 17.7632 k = 0.3134 0.1810 0.5118 ( 1131 PWs) bands (ev): -9.8323 -9.8323 1.5818 1.5818 2.1992 2.1992 3.9946 3.9946 9.8785 9.8785 10.6951 10.6951 12.6210 12.6210 14.6243 14.6243 16.0158 16.0158 17.6281 17.6281 k = 0.3078 0.1777 0.5027 ( 1131 PWs) bands (ev): -9.8407 -9.8407 1.5442 1.5442 2.2592 2.2592 4.0211 4.0211 9.9211 9.9211 10.6487 10.6487 12.5978 12.5978 14.6056 14.6056 16.1687 16.1687 17.4952 17.4952 k = 0.3022 0.1745 0.4936 ( 1131 PWs) bands (ev): -9.8498 -9.8498 1.5103 1.5103 2.3201 2.3201 4.0477 4.0477 9.9393 9.9393 10.6260 10.6260 12.5754 12.5754 14.5888 14.5888 16.3226 16.3226 17.3647 17.3647 k = 0.2966 0.1713 0.4844 ( 1131 PWs) bands (ev): -9.8595 -9.8595 1.4799 1.4799 2.3820 2.3820 4.0742 4.0742 9.9279 9.9279 10.6326 10.6326 12.5539 12.5539 14.5742 14.5742 16.4764 16.4764 17.2364 17.2364 k = 0.2910 0.1680 0.4753 ( 1131 PWs) bands (ev): -9.8698 -9.8698 1.4532 1.4532 2.4446 2.4446 4.1006 4.1006 9.8880 9.8880 10.6679 10.6679 12.5336 12.5336 14.5619 14.5619 16.6294 16.6294 17.1104 17.1104 k = 0.2854 0.1648 0.4661 ( 1135 PWs) bands (ev): -9.8807 -9.8807 1.4302 1.4302 2.5080 2.5080 4.1269 4.1269 9.8260 9.8260 10.7254 10.7254 12.5144 12.5144 14.5519 14.5519 16.7802 16.7802 16.9869 16.9869 k = 0.2799 0.1616 0.4570 ( 1135 PWs) bands (ev): -9.8922 -9.8922 1.4110 1.4110 2.5721 2.5721 4.1530 4.1530 9.7491 9.7491 10.7985 10.7985 12.4965 12.4965 14.5446 14.5446 16.8649 16.8649 16.9290 16.9290 k = 0.2743 0.1583 0.4479 ( 1129 PWs) bands (ev): -9.9043 -9.9043 1.3956 1.3956 2.6367 2.6367 4.1788 4.1788 9.6625 9.6625 10.8820 10.8820 12.4800 12.4800 14.5399 14.5399 16.7464 16.7464 17.0726 17.0726 k = 0.2687 0.1551 0.4387 ( 1125 PWs) bands (ev): -9.9171 -9.9171 1.3840 1.3840 2.7018 2.7018 4.2044 4.2044 9.5696 9.5696 10.9726 10.9726 12.4651 12.4651 14.5381 14.5381 16.6299 16.6299 17.2116 17.2116 k = 0.2631 0.1519 0.4296 ( 1125 PWs) bands (ev): -9.9304 -9.9304 1.3763 1.3763 2.7673 2.7673 4.2296 4.2296 9.4724 9.4724 11.0683 11.0683 12.4518 12.4518 14.5394 14.5394 16.5158 16.5158 17.3444 17.3444 k = 0.2575 0.1486 0.4204 ( 1125 PWs) bands (ev): -9.9443 -9.9443 1.3724 1.3724 2.8331 2.8331 4.2543 4.2543 9.3725 9.3725 11.1678 11.1678 12.4403 12.4403 14.5437 14.5437 16.4040 16.4040 17.4701 17.4701 k = 0.2519 0.1454 0.4113 ( 1125 PWs) bands (ev): -9.9587 -9.9587 1.3724 1.3724 2.8990 2.8990 4.2786 4.2786 9.2706 9.2706 11.2702 11.2702 12.4306 12.4306 14.5513 14.5513 16.2946 16.2946 17.5873 17.5873 k = 0.2463 0.1422 0.4022 ( 1135 PWs) bands (ev): -9.9736 -9.9736 1.3763 1.3763 2.9651 2.9651 4.3024 4.3024 9.1674 9.1674 11.3750 11.3750 12.4228 12.4228 14.5622 14.5622 16.1876 16.1876 17.6950 17.6950 k = 0.2407 0.1390 0.3930 ( 1135 PWs) bands (ev): -9.9891 -9.9891 1.3840 1.3840 3.0311 3.0311 4.3257 4.3257 9.0632 9.0632 11.4816 11.4816 12.4172 12.4172 14.5766 14.5766 16.0831 16.0831 17.7921 17.7921 k = 0.2351 0.1357 0.3839 ( 1135 PWs) bands (ev): -10.0050 -10.0050 1.3955 1.3955 3.0971 3.0971 4.3483 4.3483 8.9585 8.9585 11.5898 11.5898 12.4137 12.4137 14.5946 14.5946 15.9809 15.9809 17.8774 17.8774 k = 0.2295 0.1325 0.3747 ( 1135 PWs) bands (ev): -10.0214 -10.0214 1.4108 1.4108 3.1628 3.1628 4.3703 4.3703 8.8534 8.8534 11.6993 11.6993 12.4125 12.4125 14.6163 14.6163 15.8811 15.8811 17.9501 17.9501 k = 0.2239 0.1293 0.3656 ( 1131 PWs) bands (ev): -10.0381 -10.0381 1.4299 1.4299 3.2282 3.2282 4.3917 4.3917 8.7480 8.7480 11.8097 11.8097 12.4137 12.4137 14.6417 14.6417 15.7838 15.7838 18.0094 18.0094 k = 0.2183 0.1260 0.3565 ( 1131 PWs) bands (ev): -10.0553 -10.0553 1.4528 1.4528 3.2932 3.2932 4.4123 4.4123 8.6425 8.6425 11.9209 11.9209 12.4173 12.4173 14.6710 14.6710 15.6889 15.6889 18.0548 18.0548 k = 0.2127 0.1228 0.3473 ( 1131 PWs) bands (ev): -10.0728 -10.0728 1.4794 1.4794 3.3576 3.3576 4.4322 4.4322 8.5370 8.5370 12.0326 12.0326 12.4234 12.4234 14.7042 14.7042 15.5963 15.5963 18.0860 18.0860 k = 0.2071 0.1196 0.3382 ( 1135 PWs) bands (ev): -10.0905 -10.0905 1.5096 1.5096 3.4214 3.4214 4.4514 4.4514 8.4316 8.4316 12.1445 12.1445 12.4322 12.4322 14.7414 14.7414 15.5063 15.5063 18.1034 18.1034 k = 0.2015 0.1163 0.3290 ( 1131 PWs) bands (ev): -10.1085 -10.1085 1.5434 1.5434 3.4845 3.4845 4.4698 4.4698 8.3262 8.3262 12.2564 12.2564 12.4437 12.4437 14.7827 14.7827 15.4186 15.4186 18.1073 18.1073 k = 0.1959 0.1131 0.3199 ( 1131 PWs) bands (ev): -10.1268 -10.1268 1.5808 1.5808 3.5468 3.5468 4.4874 4.4874 8.2210 8.2210 12.3680 12.3680 12.4579 12.4579 14.8281 14.8281 15.3333 15.3333 18.0988 18.0988 k = 0.1903 0.1099 0.3108 ( 1133 PWs) bands (ev): -10.1452 -10.1452 1.6216 1.6216 3.6081 3.6081 4.5043 4.5043 8.1159 8.1159 12.4744 12.4744 12.4794 12.4794 14.8777 14.8777 15.2505 15.2505 18.0791 18.0791 k = 0.1847 0.1066 0.3016 ( 1133 PWs) bands (ev): -10.1637 -10.1637 1.6659 1.6659 3.6683 3.6683 4.5203 4.5203 8.0110 8.0110 12.4947 12.4947 12.5890 12.5890 14.9314 14.9314 15.1701 15.1701 18.0497 18.0497 k = 0.1791 0.1034 0.2925 ( 1133 PWs) bands (ev): -10.1823 -10.1823 1.7136 1.7136 3.7275 3.7275 4.5355 4.5355 7.9062 7.9062 12.5174 12.5174 12.6978 12.6978 14.9894 14.9894 15.0921 15.0921 18.0123 18.0123 k = 0.1735 0.1002 0.2833 ( 1127 PWs) bands (ev): -10.2009 -10.2009 1.7645 1.7645 3.7854 3.7854 4.5499 4.5499 7.8015 7.8015 12.5430 12.5430 12.8048 12.8048 15.0165 15.0165 15.0516 15.0516 17.9686 17.9686 k = 0.1679 0.0969 0.2742 ( 1127 PWs) bands (ev): -10.2195 -10.2195 1.8187 1.8187 3.8420 3.8420 4.5635 4.5635 7.6970 7.6970 12.5715 12.5715 12.9098 12.9098 14.9434 14.9434 15.1181 15.1181 17.9206 17.9206 k = 0.1623 0.0937 0.2651 ( 1131 PWs) bands (ev): -10.2381 -10.2381 1.8759 1.8759 3.8972 3.8972 4.5762 4.5762 7.5926 7.5926 12.6029 12.6029 13.0121 13.0121 14.8727 14.8727 15.1889 15.1889 17.8699 17.8699 k = 0.1567 0.0905 0.2559 ( 1131 PWs) bands (ev): -10.2565 -10.2565 1.9363 1.9363 3.9509 3.9509 4.5883 4.5883 7.4883 7.4883 12.6372 12.6372 13.1114 13.1114 14.8044 14.8044 15.2640 15.2640 17.8183 17.8183 k = 0.1511 0.0872 0.2468 ( 1141 PWs) bands (ev): -10.2748 -10.2748 1.9996 1.9996 4.0031 4.0031 4.5995 4.5995 7.3840 7.3840 12.6742 12.6742 13.2070 13.2070 14.7385 14.7385 15.3433 15.3433 17.7675 17.7675 k = 0.1455 0.0840 0.2376 ( 1141 PWs) bands (ev): -10.2928 -10.2928 2.0658 2.0658 4.0537 4.0537 4.6100 4.6100 7.2798 7.2798 12.7140 12.7140 13.2984 13.2984 14.6750 14.6750 15.4268 15.4268 17.7191 17.7191 k = 0.1399 0.0808 0.2285 ( 1141 PWs) bands (ev): -10.3106 -10.3106 2.1347 2.1347 4.1026 4.1026 4.6197 4.6197 7.1756 7.1756 12.7564 12.7564 13.3851 13.3851 14.6139 14.6139 15.5147 15.5147 17.6744 17.6744 k = 0.1343 0.0776 0.2194 ( 1141 PWs) bands (ev): -10.3281 -10.3281 2.2064 2.2064 4.1497 4.1497 4.6287 4.6287 7.0715 7.0715 12.8014 12.8014 13.4664 13.4664 14.5553 14.5553 15.6067 15.6067 17.6349 17.6349 k = 0.1287 0.0743 0.2102 ( 1151 PWs) bands (ev): -10.3453 -10.3453 2.2807 2.2807 4.1951 4.1951 4.6371 4.6371 6.9672 6.9672 12.8488 12.8488 13.5418 13.5418 14.4991 14.4991 15.7029 15.7029 17.6017 17.6017 k = 0.1231 0.0711 0.2011 ( 1151 PWs) bands (ev): -10.3621 -10.3621 2.3574 2.3574 4.2386 4.2386 4.6448 4.6448 6.8629 6.8629 12.8984 12.8984 13.6107 13.6107 14.4453 14.4453 15.8032 15.8032 17.5759 17.5759 k = 0.1175 0.0679 0.1919 ( 1151 PWs) bands (ev): -10.3784 -10.3784 2.4366 2.4366 4.2803 4.2803 4.6518 4.6518 6.7585 6.7585 12.9502 12.9502 13.6729 13.6729 14.3939 14.3939 15.9076 15.9076 17.5585 17.5585 k = 0.1119 0.0646 0.1828 ( 1153 PWs) bands (ev): -10.3943 -10.3943 2.5181 2.5181 4.3200 4.3200 4.6583 4.6583 6.6541 6.6541 13.0037 13.0037 13.7278 13.7278 14.3449 14.3449 16.0160 16.0160 17.5501 17.5501 k = 0.1063 0.0614 0.1737 ( 1153 PWs) bands (ev): -10.4097 -10.4097 2.6018 2.6018 4.3578 4.3578 4.6642 4.6642 6.5494 6.5494 13.0589 13.0589 13.7754 13.7754 14.2984 14.2984 16.1284 16.1284 17.5512 17.5512 k = 0.1007 0.0582 0.1645 ( 1141 PWs) bands (ev): -10.4245 -10.4245 2.6876 2.6876 4.3937 4.3937 4.6696 4.6696 6.4447 6.4447 13.1154 13.1154 13.8155 13.8155 14.2542 14.2542 16.2447 16.2447 17.5622 17.5622 k = 0.0951 0.0549 0.1554 ( 1143 PWs) bands (ev): -10.4388 -10.4388 2.7753 2.7753 4.4276 4.4276 4.6745 4.6745 6.3397 6.3397 13.1730 13.1730 13.8484 13.8484 14.2125 14.2125 16.3647 16.3647 17.5830 17.5830 k = 0.0896 0.0517 0.1462 ( 1143 PWs) bands (ev): -10.4524 -10.4524 2.8649 2.8649 4.4595 4.4595 4.6788 4.6788 6.2346 6.2346 13.2312 13.2312 13.8743 13.8743 14.1733 14.1733 16.4886 16.4886 17.6134 17.6134 k = 0.0840 0.0485 0.1371 ( 1147 PWs) bands (ev): -10.4654 -10.4654 2.9563 2.9563 4.4894 4.4894 4.6828 4.6828 6.1293 6.1293 13.2896 13.2896 13.8936 13.8936 14.1364 14.1364 16.6160 16.6160 17.6532 17.6532 k = 0.0784 0.0452 0.1280 ( 1143 PWs) bands (ev): -10.4776 -10.4776 3.0493 3.0493 4.5173 4.5173 4.6864 4.6864 6.0239 6.0239 13.3480 13.3480 13.9070 13.9070 14.1021 14.1021 16.7469 16.7469 17.7015 17.7015 k = 0.0728 0.0420 0.1188 ( 1143 PWs) bands (ev): -10.4892 -10.4892 3.1438 3.1438 4.5432 4.5432 4.6895 4.6895 5.9184 5.9184 13.4057 13.4057 13.9152 13.9152 14.0702 14.0702 16.8813 16.8813 17.7578 17.7578 k = 0.0672 0.0388 0.1097 ( 1143 PWs) bands (ev): -10.5000 -10.5000 3.2396 3.2396 4.5671 4.5671 4.6924 4.6924 5.8127 5.8127 13.4624 13.4624 13.9187 13.9187 14.0408 14.0408 17.0189 17.0189 17.8211 17.8211 k = 0.0616 0.0355 0.1005 ( 1139 PWs) bands (ev): -10.5101 -10.5101 3.3366 3.3366 4.5891 4.5891 4.6949 4.6949 5.7070 5.7070 13.5175 13.5175 13.9185 13.9185 14.0140 14.0140 17.1595 17.1595 17.8905 17.8905 k = 0.0560 0.0323 0.0914 ( 1143 PWs) bands (ev): -10.5193 -10.5193 3.4347 3.4347 4.6089 4.6089 4.6972 4.6972 5.6014 5.6014 13.5704 13.5704 13.9152 13.9152 13.9898 13.9898 17.3030 17.3030 17.9648 17.9648 k = 0.0504 0.0291 0.0823 ( 1137 PWs) bands (ev): -10.5278 -10.5278 3.5337 3.5337 4.6268 4.6268 4.6993 4.6993 5.4959 5.4959 13.6205 13.6205 13.9096 13.9096 13.9682 13.9682 17.4491 17.4491 18.0429 18.0429 k = 0.0448 0.0259 0.0731 ( 1133 PWs) bands (ev): -10.5354 -10.5354 3.6332 3.6332 4.6426 4.6426 4.7012 4.7012 5.3906 5.3906 13.6673 13.6673 13.9024 13.9024 13.9492 13.9492 17.5975 17.5975 18.1235 18.1235 k = 0.0392 0.0226 0.0640 ( 1131 PWs) bands (ev): -10.5422 -10.5422 3.7331 3.7331 4.6564 4.6564 4.7030 4.7030 5.2860 5.2860 13.7100 13.7100 13.8944 13.8944 13.9330 13.9330 17.7476 17.7476 18.2055 18.2055 k = 0.0336 0.0194 0.0548 ( 1139 PWs) bands (ev): -10.5481 -10.5481 3.8328 3.8328 4.6680 4.6680 4.7048 4.7048 5.1822 5.1822 13.7480 13.7480 13.8863 13.8863 13.9193 13.9193 17.8987 17.8987 18.2871 18.2871 k = 0.0280 0.0162 0.0457 ( 1135 PWs) bands (ev): -10.5531 -10.5531 3.9318 3.9318 4.6773 4.6773 4.7067 4.7067 5.0799 5.0799 13.7805 13.7805 13.8792 13.8792 13.9080 13.9080 18.0498 18.0498 18.3665 18.3665 k = 0.0224 0.0129 0.0366 ( 1139 PWs) bands (ev): -10.5572 -10.5572 4.0290 4.0290 4.6844 4.6844 4.7087 4.7087 4.9802 4.9802 13.8061 13.8061 13.8743 13.8743 13.8989 13.8989 18.1990 18.1990 18.4414 18.4414 k = 0.0168 0.0097 0.0274 ( 1139 PWs) bands (ev): -10.5604 -10.5604 4.1222 4.1222 4.6891 4.6891 4.7108 4.7108 4.8853 4.8853 13.8233 13.8233 13.8733 13.8733 13.8918 13.8918 18.3425 18.3425 18.5084 18.5084 k = 0.0112 0.0065 0.0183 ( 1139 PWs) bands (ev): -10.5627 -10.5627 4.2068 4.2068 4.6914 4.6914 4.7128 4.7128 4.7999 4.7999 13.8317 13.8317 13.8766 13.8766 13.8868 13.8868 18.4726 18.4726 18.5630 18.5630 k = 0.0056 0.0032 0.0091 ( 1139 PWs) bands (ev): -10.5641 -10.5641 4.2726 4.2726 4.6902 4.6902 4.7142 4.7142 4.7362 4.7362 13.8344 13.8344 13.8809 13.8809 13.8838 13.8838 18.5726 18.5726 18.5996 18.5996 k = 0.0000 0.0000 0.0000 ( 1139 PWs) bands (ev): -10.5645 -10.5645 4.2992 4.2992 4.6853 4.6853 4.7147 4.7147 4.7147 4.7147 13.8349 13.8349 13.8828 13.8828 13.8828 13.8828 18.6126 18.6126 18.6126 18.6126 k = 0.0000 0.0000 0.0000 ( 1139 PWs) bands (ev): -10.5645 -10.5645 4.2992 4.2992 4.6853 4.6853 4.7147 4.7147 4.7147 4.7147 13.8349 13.8349 13.8828 13.8828 13.8828 13.8828 18.6126 18.6126 18.6126 18.6126 k = 0.0091 0.0052 0.0037 ( 1139 PWs) bands (ev): -10.5641 -10.5641 4.2728 4.2728 4.6903 4.6903 4.7144 4.7144 4.7357 4.7357 13.8344 13.8344 13.8809 13.8809 13.8838 13.8838 18.5859 18.5859 18.5864 18.5864 k = 0.0182 0.0105 0.0074 ( 1139 PWs) bands (ev): -10.5627 -10.5627 4.2075 4.2075 4.6921 4.6921 4.7133 4.7133 4.7981 4.7981 13.8316 13.8316 13.8765 13.8765 13.8870 13.8870 18.5164 18.5164 18.5180 18.5180 k = 0.0273 0.0157 0.0111 ( 1139 PWs) bands (ev): -10.5604 -10.5604 4.1230 4.1230 4.6911 4.6911 4.7115 4.7115 4.8818 4.8818 13.8228 13.8228 13.8735 13.8735 13.8922 13.8922 18.4223 18.4223 18.4250 18.4250 k = 0.0364 0.0210 0.0148 ( 1139 PWs) bands (ev): -10.5573 -10.5573 4.0297 4.0297 4.6889 4.6889 4.7090 4.7090 4.9747 4.9747 13.8048 13.8048 13.8753 13.8753 13.8994 13.8994 18.3164 18.3164 18.3200 18.3200 k = 0.0455 0.0262 0.0186 ( 1133 PWs) bands (ev): -10.5532 -10.5532 3.9322 3.9322 4.6859 4.6859 4.7058 4.7058 5.0721 5.0721 13.7780 13.7780 13.8815 13.8815 13.9085 13.9085 18.2055 18.2055 18.2099 18.2099 k = 0.0545 0.0315 0.0223 ( 1142 PWs) bands (ev): -10.5482 -10.5482 3.8324 3.8324 4.6821 4.6821 4.7019 4.7019 5.1716 5.1716 13.7440 13.7440 13.8908 13.8908 13.9194 13.9194 18.0934 18.0934 18.0983 18.0983 k = 0.0636 0.0367 0.0260 ( 1136 PWs) bands (ev): -10.5424 -10.5424 3.7315 3.7315 4.6776 4.6776 4.6974 4.6974 5.2722 5.2722 13.7039 13.7039 13.9023 13.9023 13.9318 13.9318 17.9822 17.9822 17.9875 17.9875 k = 0.0727 0.0420 0.0297 ( 1140 PWs) bands (ev): -10.5357 -10.5357 3.6301 3.6301 4.6724 4.6724 4.6922 4.6922 5.3731 5.3731 13.6585 13.6585 13.9157 13.9157 13.9457 13.9457 17.8730 17.8730 17.8789 17.8789 k = 0.0818 0.0472 0.0334 ( 1140 PWs) bands (ev): -10.5282 -10.5282 3.5286 3.5286 4.6666 4.6666 4.6864 4.6864 5.4741 5.4741 13.6084 13.6084 13.9305 13.9305 13.9609 13.9609 17.7670 17.7670 17.7732 17.7732 k = 0.0909 0.0525 0.0371 ( 1134 PWs) bands (ev): -10.5199 -10.5199 3.4272 3.4272 4.6602 4.6602 4.6801 4.6801 5.5747 5.5747 13.5542 13.5542 13.9463 13.9463 13.9769 13.9769 17.6648 17.6648 17.6714 17.6714 k = 0.1000 0.0577 0.0408 ( 1137 PWs) bands (ev): -10.5107 -10.5107 3.3263 3.3263 4.6533 4.6533 4.6731 4.6731 5.6747 5.6747 13.4963 13.4963 13.9629 13.9629 13.9937 13.9937 17.5669 17.5669 17.5738 17.5738 k = 0.1091 0.0630 0.0445 ( 1137 PWs) bands (ev): -10.5008 -10.5008 3.2259 3.2259 4.6458 4.6458 4.6656 4.6656 5.7739 5.7739 13.4355 13.4355 13.9800 13.9800 14.0108 14.0108 17.4739 17.4739 17.4812 17.4812 k = 0.1182 0.0682 0.0482 ( 1137 PWs) bands (ev): -10.4901 -10.4901 3.1261 3.1261 4.6378 4.6378 4.6576 4.6576 5.8722 5.8722 13.3720 13.3720 13.9971 13.9971 14.0279 14.0279 17.3863 17.3863 17.3939 17.3939 k = 0.1273 0.0735 0.0520 ( 1137 PWs) bands (ev): -10.4787 -10.4787 3.0271 3.0271 4.6293 4.6293 4.6492 4.6492 5.9693 5.9693 13.3065 13.3065 14.0139 14.0139 14.0446 14.0446 17.3044 17.3044 17.3124 17.3124 k = 0.1364 0.0787 0.0557 ( 1143 PWs) bands (ev): -10.4666 -10.4666 2.9290 2.9290 4.6204 4.6204 4.6403 4.6403 6.0651 6.0651 13.2394 13.2394 14.0300 14.0300 14.0606 14.0606 17.2288 17.2288 17.2372 17.2372 k = 0.1455 0.0840 0.0594 ( 1143 PWs) bands (ev): -10.4539 -10.4539 2.8319 2.8319 4.6110 4.6110 4.6310 4.6310 6.1596 6.1596 13.1711 13.1711 14.0449 14.0449 14.0753 14.0753 17.1599 17.1599 17.1687 17.1687 k = 0.1545 0.0892 0.0631 ( 1143 PWs) bands (ev): -10.4405 -10.4405 2.7358 2.7358 4.6014 4.6014 4.6214 4.6214 6.2524 6.2524 13.1021 13.1021 14.0583 14.0583 14.0885 14.0885 17.0982 17.0982 17.1074 17.1074 k = 0.1636 0.0945 0.0668 ( 1143 PWs) bands (ev): -10.4265 -10.4265 2.6409 2.6409 4.5914 4.5914 4.6114 4.6114 6.3436 6.3436 13.0327 13.0327 14.0696 14.0696 14.0996 14.0996 17.0439 17.0439 17.0536 17.0536 k = 0.1727 0.0997 0.0705 ( 1143 PWs) bands (ev): -10.4119 -10.4119 2.5472 2.5472 4.5811 4.5811 4.6011 4.6011 6.4329 6.4329 12.9633 12.9633 14.0786 14.0786 14.1082 14.1082 16.9975 16.9975 17.0078 17.0078 k = 0.1818 0.1050 0.0742 ( 1143 PWs) bands (ev): -10.3969 -10.3969 2.4549 2.4549 4.5706 4.5706 4.5906 4.5906 6.5203 6.5203 12.8942 12.8942 14.0848 14.0848 14.1140 14.1140 16.9593 16.9593 16.9702 16.9702 k = 0.1909 0.1102 0.0779 ( 1134 PWs) bands (ev): -10.3814 -10.3814 2.3639 2.3639 4.5598 4.5598 4.5799 4.5799 6.6056 6.6056 12.8258 12.8258 14.0879 14.0879 14.1167 14.1167 16.9296 16.9296 16.9410 16.9410 k = 0.2000 0.1155 0.0816 ( 1134 PWs) bands (ev): -10.3654 -10.3654 2.2743 2.2743 4.5489 4.5489 4.5691 4.5691 6.6886 6.6886 12.7583 12.7583 14.0876 14.0876 14.1161 14.1161 16.9084 16.9084 16.9206 16.9206 k = 0.2091 0.1207 0.0854 ( 1134 PWs) bands (ev): -10.3491 -10.3491 2.1863 2.1863 4.5379 4.5379 4.5581 4.5581 6.7694 6.7694 12.6919 12.6919 14.0839 14.0839 14.1119 14.1119 16.8960 16.8960 16.9088 16.9088 k = 0.2182 0.1260 0.0891 ( 1128 PWs) bands (ev): -10.3324 -10.3324 2.0999 2.0999 4.5268 4.5268 4.5470 4.5470 6.8477 6.8477 12.6269 12.6269 14.0766 14.0766 14.1041 14.1041 16.8922 16.8922 16.9057 16.9057 k = 0.2273 0.1312 0.0928 ( 1134 PWs) bands (ev): -10.3154 -10.3154 2.0152 2.0152 4.5156 4.5156 4.5359 4.5359 6.9235 6.9235 12.5635 12.5635 14.0657 14.0657 14.0927 14.0927 16.8969 16.8969 16.9111 16.9111 k = 0.2364 0.1365 0.0965 ( 1134 PWs) bands (ev): -10.2982 -10.2982 1.9323 1.9323 4.5044 4.5044 4.5247 4.5247 6.9966 6.9966 12.5018 12.5018 14.0515 14.0515 14.0779 14.0779 16.9098 16.9098 16.9248 16.9248 k = 0.2455 0.1417 0.1002 ( 1131 PWs) bands (ev): -10.2809 -10.2809 1.8512 1.8512 4.4933 4.4933 4.5136 4.5136 7.0670 7.0670 12.4421 12.4421 14.0339 14.0339 14.0598 14.0598 16.9307 16.9307 16.9464 16.9464 k = 0.2545 0.1470 0.1039 ( 1131 PWs) bands (ev): -10.2633 -10.2633 1.7720 1.7720 4.4822 4.4822 4.5025 4.5025 7.1347 7.1347 12.3845 12.3845 14.0135 14.0135 14.0389 14.0389 16.9590 16.9590 16.9756 16.9756 k = 0.2636 0.1522 0.1076 ( 1128 PWs) bands (ev): -10.2458 -10.2458 1.6949 1.6949 4.4712 4.4712 4.4916 4.4916 7.1994 7.1994 12.3290 12.3290 13.9904 13.9904 14.0152 14.0152 16.9944 16.9944 17.0116 17.0116 k = 0.2727 0.1575 0.1113 ( 1128 PWs) bands (ev): -10.2282 -10.2282 1.6198 1.6198 4.4603 4.4603 4.4807 4.4807 7.2612 7.2612 12.2758 12.2758 13.9650 13.9650 13.9894 13.9894 17.0362 17.0362 17.0542 17.0542 k = 0.2818 0.1627 0.1151 ( 1128 PWs) bands (ev): -10.2106 -10.2106 1.5468 1.5468 4.4496 4.4496 4.4700 4.4700 7.3201 7.3201 12.2250 12.2250 13.9377 13.9377 13.9616 13.9616 17.0838 17.0838 17.1025 17.1025 k = 0.2909 0.1680 0.1188 ( 1131 PWs) bands (ev): -10.1932 -10.1932 1.4761 1.4761 4.4391 4.4391 4.4595 4.4595 7.3759 7.3759 12.1766 12.1766 13.9089 13.9089 13.9324 13.9324 17.1367 17.1367 17.1561 17.1561 k = 0.3000 0.1732 0.1225 ( 1131 PWs) bands (ev): -10.1759 -10.1759 1.4077 1.4077 4.4288 4.4288 4.4493 4.4493 7.4287 7.4287 12.1306 12.1306 13.8790 13.8790 13.9021 13.9021 17.1943 17.1943 17.2143 17.2143 k = 0.3091 0.1785 0.1262 ( 1149 PWs) bands (ev): -10.1589 -10.1589 1.3416 1.3416 4.4187 4.4187 4.4392 4.4392 7.4784 7.4784 12.0871 12.0871 13.8482 13.8482 13.8710 13.8710 17.2558 17.2558 17.2765 17.2765 k = 0.3182 0.1837 0.1299 ( 1149 PWs) bands (ev): -10.1421 -10.1421 1.2780 1.2780 4.4089 4.4089 4.4295 4.4295 7.5252 7.5252 12.0461 12.0461 13.8171 13.8171 13.8395 13.8395 17.3207 17.3207 17.3421 17.3421 k = 0.3273 0.1890 0.1336 ( 1149 PWs) bands (ev): -10.1257 -10.1257 1.2170 1.2170 4.3995 4.3995 4.4201 4.4201 7.5689 7.5689 12.0076 12.0076 13.7859 13.7859 13.8079 13.8079 17.3884 17.3884 17.4104 17.4104 k = 0.3364 0.1942 0.1373 ( 1149 PWs) bands (ev): -10.1096 -10.1096 1.1585 1.1585 4.3904 4.3904 4.4110 4.4110 7.6097 7.6097 11.9715 11.9715 13.7548 13.7548 13.7766 13.7766 17.4582 17.4582 17.4808 17.4808 k = 0.3455 0.1994 0.1410 ( 1143 PWs) bands (ev): -10.0941 -10.0941 1.1028 1.1028 4.3816 4.3816 4.4023 4.4023 7.6476 7.6476 11.9379 11.9379 13.7242 13.7242 13.7457 13.7457 17.5295 17.5295 17.5526 17.5526 k = 0.3545 0.2047 0.1447 ( 1143 PWs) bands (ev): -10.0790 -10.0790 1.0497 1.0497 4.3732 4.3732 4.3939 4.3939 7.6827 7.6827 11.9067 11.9067 13.6943 13.6943 13.7156 13.7156 17.6017 17.6017 17.6254 17.6254 k = 0.3636 0.2099 0.1485 ( 1143 PWs) bands (ev): -10.0646 -10.0646 0.9995 0.9995 4.3653 4.3653 4.3860 4.3860 7.7150 7.7150 11.8778 11.8778 13.6653 13.6653 13.6864 13.6864 17.6741 17.6741 17.6983 17.6983 k = 0.3727 0.2152 0.1522 ( 1143 PWs) bands (ev): -10.0507 -10.0507 0.9522 0.9522 4.3577 4.3577 4.3784 4.3784 7.7446 7.7446 11.8512 11.8512 13.6375 13.6375 13.6583 13.6583 17.7462 17.7462 17.7709 17.7709 k = 0.3818 0.2204 0.1559 ( 1143 PWs) bands (ev): -10.0376 -10.0376 0.9078 0.9078 4.3506 4.3506 4.3714 4.3714 7.7715 7.7715 11.8269 11.8269 13.6109 13.6109 13.6316 13.6316 17.8172 17.8172 17.8424 17.8424 k = 0.3909 0.2257 0.1596 ( 1143 PWs) bands (ev): -10.0252 -10.0252 0.8665 0.8665 4.3440 4.3440 4.3647 4.3647 7.7960 7.7960 11.8047 11.8047 13.5858 13.5858 13.6063 13.6063 17.8865 17.8865 17.9123 17.9123 k = 0.4000 0.2309 0.1633 ( 1149 PWs) bands (ev): -10.0136 -10.0136 0.8282 0.8282 4.3378 4.3378 4.3586 4.3586 7.8180 7.8180 11.7845 11.7845 13.5622 13.5622 13.5826 13.5826 17.9536 17.9536 17.9798 17.9798 k = 0.4091 0.2362 0.1670 ( 1149 PWs) bands (ev): -10.0028 -10.0028 0.7930 0.7930 4.3321 4.3321 4.3529 4.3529 7.8378 7.8378 11.7664 11.7664 13.5403 13.5403 13.5606 13.5606 18.0176 18.0176 18.0443 18.0443 k = 0.4182 0.2414 0.1707 ( 1149 PWs) bands (ev): -9.9929 -9.9929 0.7610 0.7610 4.3269 4.3269 4.3477 4.3477 7.8553 7.8553 11.7503 11.7503 13.5203 13.5203 13.5405 13.5405 18.0781 18.0781 18.1052 18.1052 k = 0.4273 0.2467 0.1744 ( 1143 PWs) bands (ev): -9.9839 -9.9839 0.7323 0.7323 4.3222 4.3222 4.3431 4.3431 7.8706 7.8706 11.7361 11.7361 13.5021 13.5021 13.5222 13.5222 18.1343 18.1343 18.1619 18.1619 k = 0.4364 0.2519 0.1781 ( 1143 PWs) bands (ev): -9.9759 -9.9759 0.7068 0.7068 4.3181 4.3181 4.3389 4.3389 7.8840 7.8840 11.7237 11.7237 13.4859 13.4859 13.5059 13.5059 18.1857 18.1857 18.2136 18.2136 k = 0.4455 0.2572 0.1819 ( 1143 PWs) bands (ev): -9.9689 -9.9689 0.6846 0.6846 4.3145 4.3145 4.3353 4.3353 7.8953 7.8953 11.7131 11.7131 13.4717 13.4717 13.4917 13.4917 18.2316 18.2316 18.2599 18.2599 k = 0.4545 0.2624 0.1856 ( 1143 PWs) bands (ev): -9.9629 -9.9629 0.6658 0.6658 4.3114 4.3114 4.3322 4.3322 7.9048 7.9048 11.7042 11.7042 13.4596 13.4596 13.4795 13.4795 18.2715 18.2715 18.3001 18.3001 k = 0.4636 0.2677 0.1893 ( 1143 PWs) bands (ev): -9.9580 -9.9580 0.6504 0.6504 4.3089 4.3089 4.3297 4.3297 7.9125 7.9125 11.6969 11.6969 13.4497 13.4497 13.4695 13.4695 18.3048 18.3048 18.3337 18.3337 k = 0.4727 0.2729 0.1930 ( 1149 PWs) bands (ev): -9.9541 -9.9541 0.6384 0.6384 4.3069 4.3069 4.3278 4.3278 7.9184 7.9184 11.6913 11.6913 13.4419 13.4419 13.4617 13.4617 18.3312 18.3312 18.3604 18.3604 k = 0.4818 0.2782 0.1967 ( 1158 PWs) bands (ev): -9.9513 -9.9513 0.6298 0.6298 4.3055 4.3055 4.3264 4.3264 7.9226 7.9226 11.6873 11.6873 13.4363 13.4363 13.4561 13.4561 18.3503 18.3503 18.3797 18.3797 k = 0.4909 0.2834 0.2004 ( 1158 PWs) bands (ev): -9.9497 -9.9497 0.6246 0.6246 4.3046 4.3046 4.3255 4.3255 7.9251 7.9251 11.6849 11.6849 13.4330 13.4330 13.4528 13.4528 18.3619 18.3619 18.3914 18.3914 k = 0.5000 0.2887 0.2041 ( 1158 PWs) bands (ev): -9.9491 -9.9491 0.6229 0.6229 4.3043 4.3043 4.3252 4.3252 7.9259 7.9259 11.6841 11.6841 13.4319 13.4319 13.4516 13.4516 18.3658 18.3658 18.3953 18.3953 k = 0.5000 0.2887 0.2041 ( 1158 PWs) bands (ev): -9.9491 -9.9491 0.6229 0.6229 4.3043 4.3043 4.3252 4.3252 7.9259 7.9259 11.6841 11.6841 13.4319 13.4319 13.4516 13.4516 18.3658 18.3658 18.3953 18.3953 k = 0.5032 0.2794 0.2094 ( 1158 PWs) bands (ev): -9.9489 -9.9489 0.6239 0.6239 4.3015 4.3015 4.3227 4.3227 7.9314 7.9314 11.6816 11.6816 13.4309 13.4309 13.4514 13.4514 18.3619 18.3619 18.3919 18.3919 k = 0.5064 0.2702 0.2146 ( 1158 PWs) bands (ev): -9.9482 -9.9482 0.6270 0.6270 4.2910 4.2910 4.3170 4.3170 7.9479 7.9479 11.6739 11.6739 13.4249 13.4249 13.4538 13.4538 18.3468 18.3468 18.3847 18.3847 k = 0.5096 0.2609 0.2198 ( 1148 PWs) bands (ev): -9.9471 -9.9471 0.6321 0.6321 4.2705 4.2705 4.3110 4.3110 7.9749 7.9749 11.6612 11.6612 13.4109 13.4109 13.4622 13.4622 18.3163 18.3163 18.3780 18.3780 k = 0.5128 0.2517 0.2251 ( 1144 PWs) bands (ev): -9.9456 -9.9456 0.6394 0.6394 4.2402 4.2402 4.3048 4.3048 8.0121 8.0121 11.6435 11.6435 13.3903 13.3903 13.4758 13.4758 18.2711 18.2711 18.3719 18.3719 k = 0.5160 0.2424 0.2303 ( 1146 PWs) bands (ev): -9.9436 -9.9436 0.6486 0.6486 4.2013 4.2013 4.2977 4.2977 8.0589 8.0589 11.6207 11.6207 13.3643 13.3643 13.4937 13.4937 18.2130 18.2130 18.3654 18.3654 k = 0.5192 0.2332 0.2355 ( 1144 PWs) bands (ev): -9.9412 -9.9412 0.6599 0.6599 4.1550 4.1550 4.2896 4.2896 8.1144 8.1144 11.5930 11.5930 13.3340 13.3340 13.5157 13.5157 18.1437 18.1437 18.3583 18.3583 k = 0.5224 0.2239 0.2408 ( 1144 PWs) bands (ev): -9.9383 -9.9383 0.6732 0.6732 4.1020 4.1020 4.2802 4.2802 8.1778 8.1778 11.5605 11.5605 13.3004 13.3004 13.5416 13.5416 18.0643 18.0643 18.3505 18.3505 k = 0.5256 0.2147 0.2460 ( 1146 PWs) bands (ev): -9.9351 -9.9351 0.6886 0.6886 4.0430 4.0430 4.2696 4.2696 8.2484 8.2484 11.5234 11.5234 13.2644 13.2644 13.5711 13.5711 17.9761 17.9761 18.3421 18.3421 k = 0.5288 0.2054 0.2512 ( 1140 PWs) bands (ev): -9.9315 -9.9315 0.7060 0.7060 3.9790 3.9790 4.2579 4.2579 8.3251 8.3251 11.4820 11.4820 13.2268 13.2268 13.6042 13.6042 17.8802 17.8802 18.3334 18.3334 k = 0.5321 0.1962 0.2565 ( 1138 PWs) bands (ev): -9.9275 -9.9275 0.7253 0.7253 3.9106 3.9106 4.2450 4.2450 8.4073 8.4073 11.4365 11.4365 13.1883 13.1883 13.6406 13.6406 17.7776 17.7776 18.3245 18.3245 k = 0.5353 0.1869 0.2617 ( 1136 PWs) bands (ev): -9.9232 -9.9232 0.7466 0.7466 3.8385 3.8385 4.2311 4.2311 8.4938 8.4938 11.3874 11.3874 13.1496 13.1496 13.6801 13.6801 17.6693 17.6693 18.3157 18.3157 k = 0.5385 0.1776 0.2669 ( 1138 PWs) bands (ev): -9.9186 -9.9186 0.7699 0.7699 3.7633 3.7633 4.2161 4.2161 8.5840 8.5840 11.3351 11.3351 13.1113 13.1113 13.7225 13.7225 17.5563 17.5563 18.3073 18.3073 k = 0.5417 0.1684 0.2722 ( 1131 PWs) bands (ev): -9.9136 -9.9136 0.7950 0.7950 3.6856 3.6856 4.2003 4.2003 8.6768 8.6768 11.2804 11.2804 13.0737 13.0737 13.7676 13.7676 17.4393 17.4393 18.2996 18.2996 k = 0.5449 0.1591 0.2774 ( 1135 PWs) bands (ev): -9.9083 -9.9083 0.8221 0.8221 3.6059 3.6059 4.1835 4.1835 8.7714 8.7714 11.2238 11.2238 13.0374 13.0374 13.8151 13.8151 17.3190 17.3190 18.2928 18.2928 k = 0.5481 0.1499 0.2826 ( 1137 PWs) bands (ev): -9.9028 -9.9028 0.8510 0.8510 3.5248 3.5248 4.1660 4.1660 8.8667 8.8667 11.1662 11.1662 13.0025 13.0025 13.8648 13.8648 17.1963 17.1963 18.2874 18.2874 k = 0.5513 0.1406 0.2879 ( 1137 PWs) bands (ev): -9.8970 -9.8970 0.8818 0.8818 3.4426 3.4426 4.1479 4.1479 8.9618 8.9618 11.1086 11.1086 12.9692 12.9692 13.9164 13.9164 17.0716 17.0716 18.2835 18.2835 k = 0.5545 0.1314 0.2931 ( 1135 PWs) bands (ev): -9.8911 -9.8911 0.9144 0.9144 3.3597 3.3597 4.1291 4.1291 9.0553 9.0553 11.0521 11.0521 12.9378 12.9378 13.9695 13.9695 16.9456 16.9456 18.2815 18.2815 k = 0.5577 0.1221 0.2983 ( 1133 PWs) bands (ev): -9.8849 -9.8849 0.9486 0.9486 3.2765 3.2765 4.1097 4.1097 9.1460 9.1460 10.9979 10.9979 12.9083 12.9083 14.0239 14.0239 16.8187 16.8187 18.2818 18.2818 k = 0.5609 0.1129 0.3036 ( 1133 PWs) bands (ev): -9.8786 -9.8786 0.9846 0.9846 3.1933 3.1933 4.0900 4.0900 9.2323 9.2323 10.9476 10.9476 12.8808 12.8808 14.0792 14.0792 16.6915 16.6915 18.2846 18.2846 k = 0.5641 0.1036 0.3088 ( 1133 PWs) bands (ev): -9.8722 -9.8722 1.0223 1.0223 3.1104 3.1104 4.0699 4.0699 9.3124 9.3124 10.9029 10.9029 12.8555 12.8555 14.1350 14.1350 16.5643 16.5643 18.2904 18.2904 k = 0.5673 0.0944 0.3140 ( 1133 PWs) bands (ev): -9.8657 -9.8657 1.0615 1.0615 3.0281 3.0281 4.0495 4.0495 9.3841 9.3841 10.8658 10.8658 12.8324 12.8324 14.1911 14.1911 16.4376 16.4376 18.2994 18.2994 k = 0.5705 0.0851 0.3193 ( 1134 PWs) bands (ev): -9.8591 -9.8591 1.1022 1.1022 2.9467 2.9467 4.0290 4.0290 9.4453 9.4453 10.8383 10.8383 12.8116 12.8116 14.2471 14.2471 16.3118 16.3118 18.3120 18.3120 k = 0.5737 0.0759 0.3245 ( 1132 PWs) bands (ev): -9.8525 -9.8525 1.1443 1.1443 2.8665 2.8665 4.0083 4.0083 9.4938 9.4938 10.8225 10.8225 12.7933 12.7933 14.3025 14.3025 16.1872 16.1872 18.3285 18.3285 k = 0.5769 0.0666 0.3297 ( 1134 PWs) bands (ev): -9.8460 -9.8460 1.1877 1.1877 2.7876 2.7876 3.9876 3.9876 9.5278 9.5278 10.8197 10.8197 12.7776 12.7776 14.3572 14.3572 16.0641 16.0641 18.3491 18.3491 k = 0.5801 0.0574 0.3350 ( 1134 PWs) bands (ev): -9.8395 -9.8395 1.2322 1.2322 2.7104 2.7104 3.9670 3.9670 9.5466 9.5466 10.8306 10.8306 12.7647 12.7647 14.4106 14.4106 15.9431 15.9431 18.3742 18.3742 k = 0.5833 0.0481 0.3402 ( 1130 PWs) bands (ev): -9.8330 -9.8330 1.2778 1.2778 2.6351 2.6351 3.9464 3.9464 9.5504 9.5504 10.8543 10.8543 12.7549 12.7549 14.4626 14.4626 15.8243 15.8243 18.4039 18.4039 k = 0.5865 0.0389 0.3454 ( 1134 PWs) bands (ev): -9.8268 -9.8268 1.3241 1.3241 2.5620 2.5620 3.9261 3.9261 9.5407 9.5407 10.8892 10.8892 12.7482 12.7482 14.5128 14.5128 15.7082 15.7082 18.4385 18.4385 k = 0.5897 0.0296 0.3507 ( 1132 PWs) bands (ev): -9.8207 -9.8207 1.3710 1.3710 2.4916 2.4916 3.9061 3.9061 9.5195 9.5195 10.9327 10.9327 12.7450 12.7450 14.5609 14.5609 15.5953 15.5953 18.4781 18.4781 k = 0.5929 0.0204 0.3559 ( 1134 PWs) bands (ev): -9.8148 -9.8148 1.4179 1.4179 2.4242 2.4242 3.8864 3.8864 9.4890 9.4890 10.9819 10.9819 12.7454 12.7454 14.6067 14.6067 15.4858 15.4858 18.5228 18.5228 k = 0.5962 0.0111 0.3611 ( 1136 PWs) bands (ev): -9.8091 -9.8091 1.4645 1.4645 2.3604 2.3604 3.8671 3.8671 9.4516 9.4516 11.0342 11.0342 12.7496 12.7496 14.6500 14.6500 15.3803 15.3803 18.5726 18.5726 k = 0.5994 0.0019 0.3664 ( 1134 PWs) bands (ev): -9.8037 -9.8037 1.5099 1.5099 2.3011 2.3011 3.8483 3.8483 9.4091 9.4091 11.0872 11.0872 12.7577 12.7577 14.6905 14.6905 15.2792 15.2792 18.6276 18.6276 k = 0.6026-0.0074 0.3716 ( 1134 PWs) bands (ev): -9.7987 -9.7987 1.5530 1.5530 2.2475 2.2475 3.8300 3.8300 9.3630 9.3630 11.1389 11.1389 12.7694 12.7694 14.7283 14.7283 15.1831 15.1831 18.6877 18.6877 k = 0.6058-0.0167 0.3768 ( 1133 PWs) bands (ev): -9.7940 -9.7940 1.5921 1.5921 2.2011 2.2011 3.8123 3.8123 9.3146 9.3146 11.1877 11.1877 12.7846 12.7846 14.7632 14.7632 15.0927 15.0927 18.7527 18.7527 k = 0.6090-0.0259 0.3821 ( 1133 PWs) bands (ev): -9.7897 -9.7897 1.6250 1.6250 2.1644 2.1644 3.7953 3.7953 9.2650 9.2650 11.2325 11.2325 12.8028 12.8028 14.7952 14.7952 15.0087 15.0087 18.8224 18.8224 k = 0.6122-0.0352 0.3873 ( 1135 PWs) bands (ev): -9.7858 -9.7858 1.6486 1.6486 2.1404 2.1404 3.7789 3.7789 9.2148 9.2148 11.2725 11.2725 12.8230 12.8230 14.8240 14.8240 14.9319 14.9319 18.8966 18.8966 k = 0.6154-0.0444 0.3925 ( 1135 PWs) bands (ev): -9.7825 -9.7825 1.6601 1.6601 2.1318 2.1318 3.7633 3.7633 9.1647 9.1647 11.3072 11.3072 12.8444 12.8444 14.8471 14.8471 14.8659 14.8659 18.9749 18.9749 k = 0.6186-0.0537 0.3978 ( 1135 PWs) bands (ev): -9.7796 -9.7796 1.6583 1.6583 2.1399 2.1399 3.7485 3.7485 9.1151 9.1151 11.3367 11.3367 12.8656 12.8656 14.8011 14.8011 14.8750 14.8750 19.0570 19.0570 k = 0.6218-0.0629 0.4030 ( 1136 PWs) bands (ev): -9.7772 -9.7772 1.6448 1.6448 2.1630 2.1630 3.7344 3.7344 9.0665 9.0665 11.3609 11.3609 12.8852 12.8852 14.7507 14.7507 14.8954 14.8954 19.1424 19.1424 k = 0.6250-0.0722 0.4082 ( 1136 PWs) bands (ev): -9.7754 -9.7754 1.6227 1.6227 2.1981 2.1981 3.7213 3.7213 9.0190 9.0190 11.3802 11.3802 12.9017 12.9017 14.7104 14.7104 14.9134 14.9134 19.2306 19.2306 k = 0.6250-0.0722 0.4082 ( 1136 PWs) bands (ev): -9.7754 -9.7754 1.6227 1.6227 2.1981 2.1981 3.7213 3.7213 9.0190 9.0190 11.3802 11.3802 12.9017 12.9017 14.7104 14.7104 14.9134 14.9134 19.2306 19.2306 k = 0.6196-0.0690 0.4171 ( 1136 PWs) bands (ev): -9.7754 -9.7754 1.6236 1.6236 2.1985 2.1985 3.7180 3.7180 9.0232 9.0232 11.3815 11.3815 12.9007 12.9007 14.6453 14.6453 14.9783 14.9783 19.2253 19.2253 k = 0.6141-0.0659 0.4260 ( 1136 PWs) bands (ev): -9.7752 -9.7752 1.6263 1.6263 2.1997 2.1997 3.7080 3.7080 9.0359 9.0359 11.3851 11.3851 12.8977 12.8977 14.5290 14.5290 15.0940 15.0940 19.2093 19.2093 k = 0.6087-0.0628 0.4349 ( 1136 PWs) bands (ev): -9.7748 -9.7748 1.6309 1.6309 2.2018 2.2018 3.6916 3.6916 9.0567 9.0567 11.3913 11.3913 12.8928 12.8928 14.4033 14.4033 15.2188 15.2188 19.1830 19.1830 k = 0.6033-0.0596 0.4437 ( 1138 PWs) bands (ev): -9.7743 -9.7743 1.6373 1.6373 2.2046 2.2046 3.6691 3.6691 9.0853 9.0853 11.4000 11.4000 12.8860 12.8860 14.2752 14.2752 15.3458 15.3458 19.1469 19.1469 k = 0.5978-0.0565 0.4526 ( 1137 PWs) bands (ev): -9.7737 -9.7737 1.6455 1.6455 2.2081 2.2081 3.6409 3.6409 9.1212 9.1212 11.4114 11.4114 12.8772 12.8772 14.1466 14.1466 15.4730 15.4730 19.1015 19.1015 k = 0.5924-0.0533 0.4615 ( 1135 PWs) bands (ev): -9.7730 -9.7730 1.6555 1.6555 2.2122 2.2122 3.6074 3.6074 9.1638 9.1638 11.4255 11.4255 12.8665 12.8665 14.0183 14.0183 15.5996 15.5996 19.0476 19.0476 k = 0.5870-0.0502 0.4704 ( 1137 PWs) bands (ev): -9.7722 -9.7722 1.6673 1.6673 2.2168 2.2168 3.5692 3.5692 9.2122 9.2122 11.4425 11.4425 12.8540 12.8540 13.8910 13.8910 15.7253 15.7253 18.9859 18.9859 k = 0.5815-0.0471 0.4792 ( 1137 PWs) bands (ev): -9.7712 -9.7712 1.6809 1.6809 2.2217 2.2217 3.5270 3.5270 9.2656 9.2656 11.4626 11.4626 12.8395 12.8395 13.7649 13.7649 15.8498 15.8498 18.9172 18.9172 k = 0.5761-0.0439 0.4881 ( 1138 PWs) bands (ev): -9.7702 -9.7702 1.6962 1.6962 2.2268 2.2268 3.4815 3.4815 9.3232 9.3232 11.4860 11.4860 12.8233 12.8233 13.6405 13.6405 15.9729 15.9729 18.8424 18.8424 k = 0.5707-0.0408 0.4970 ( 1140 PWs) bands (ev): -9.7691 -9.7691 1.7133 1.7133 2.2318 2.2318 3.4335 3.4335 9.3837 9.3837 11.5129 11.5129 12.8052 12.8052 13.5181 13.5181 16.0943 16.0943 18.7622 18.7622 k = 0.5652-0.0377 0.5059 ( 1136 PWs) bands (ev): -9.7680 -9.7680 1.7321 1.7321 2.2363 2.2363 3.3837 3.3837 9.4463 9.4463 11.5435 11.5435 12.7854 12.7854 13.3981 13.3981 16.2141 16.2141 18.6774 18.6774 k = 0.5598-0.0345 0.5147 ( 1136 PWs) bands (ev): -9.7668 -9.7668 1.7527 1.7527 2.2402 2.2402 3.3329 3.3329 9.5097 9.5097 11.5782 11.5782 12.7638 12.7638 13.2809 13.2809 16.3320 16.3320 18.5888 18.5888 k = 0.5543-0.0314 0.5236 ( 1136 PWs) bands (ev): -9.7656 -9.7656 1.7749 1.7749 2.2429 2.2429 3.2822 3.2822 9.5728 9.5728 11.6172 11.6172 12.7406 12.7406 13.1669 13.1669 16.4481 16.4481 18.4970 18.4970 k = 0.5489-0.0282 0.5325 ( 1134 PWs) bands (ev): -9.7644 -9.7644 1.7988 1.7988 2.2439 2.2439 3.2325 3.2325 9.6343 9.6343 11.6608 11.6608 12.7158 12.7158 13.0565 13.0565 16.5622 16.5622 18.4026 18.4026 k = 0.5435-0.0251 0.5414 ( 1138 PWs) bands (ev): -9.7632 -9.7632 1.8243 1.8243 2.2426 2.2426 3.1849 3.1849 9.6931 9.6931 11.7092 11.7092 12.6895 12.6895 12.9503 12.9503 16.6744 16.6744 18.3061 18.3061 k = 0.5380-0.0220 0.5502 ( 1140 PWs) bands (ev): -9.7621 -9.7621 1.8515 1.8515 2.2384 2.2384 3.1403 3.1403 9.7481 9.7481 11.7625 11.7625 12.6617 12.6617 12.8488 12.8488 16.7846 16.7846 18.2081 18.2081 k = 0.5326-0.0188 0.5591 ( 1138 PWs) bands (ev): -9.7610 -9.7610 1.8802 1.8802 2.2305 2.2305 3.0998 3.0998 9.7980 9.7980 11.8206 11.8206 12.6324 12.6324 12.7528 12.7528 16.8930 16.8930 18.1089 18.1089 k = 0.5272-0.0157 0.5680 ( 1138 PWs) bands (ev): -9.7601 -9.7601 1.9105 1.9105 2.2183 2.2183 3.0645 3.0645 9.8420 9.8420 11.8832 11.8832 12.6017 12.6017 12.6632 12.6632 16.9996 16.9996 18.0090 18.0090 k = 0.5217-0.0126 0.5769 ( 1138 PWs) bands (ev): -9.7592 -9.7592 1.9422 1.9422 2.2014 2.2014 3.0352 3.0352 9.8792 9.8792 11.9494 11.9494 12.5684 12.5684 12.5827 12.5827 17.1045 17.1045 17.9087 17.9087 k = 0.5163-0.0094 0.5857 ( 1138 PWs) bands (ev): -9.7585 -9.7585 1.9755 1.9755 2.1793 2.1793 3.0124 3.0124 9.9087 9.9087 12.0172 12.0172 12.5079 12.5079 12.5383 12.5383 17.2077 17.2077 17.8084 17.8084 k = 0.5109-0.0063 0.5946 ( 1138 PWs) bands (ev): -9.7580 -9.7580 2.0101 2.0101 2.1521 2.1521 2.9965 2.9965 9.9301 9.9301 12.0818 12.0818 12.4510 12.4510 12.5040 12.5040 17.3095 17.3095 17.7082 17.7082 k = 0.5054-0.0031 0.6035 ( 1140 PWs) bands (ev): -9.7576 -9.7576 2.0460 2.0460 2.1203 2.1203 2.9872 2.9872 9.9431 9.9431 12.1320 12.1320 12.4198 12.4198 12.4693 12.4693 17.4099 17.4099 17.6084 17.6084 k = 0.5000-0.0000 0.6124 ( 1144 PWs) bands (ev): -9.7575 -9.7575 2.0787 2.0787 2.0888 2.0888 2.9842 2.9842 9.9474 9.9474 12.1505 12.1505 12.4259 12.4259 12.4395 12.4395 17.5075 17.5075 17.5110 17.5110 k = 0.5000-0.0000 0.6124 ( 1144 PWs) bands (ev): -9.7575 -9.7575 2.0787 2.0787 2.0888 2.0888 2.9842 2.9842 9.9474 9.9474 12.1505 12.1505 12.4259 12.4259 12.4395 12.4395 17.5075 17.5075 17.5110 17.5110 k = 0.5000 0.0064 0.6033 ( 1140 PWs) bands (ev): -9.7578 -9.7578 2.0761 2.0761 2.0883 2.0883 2.9892 2.9892 9.9488 9.9488 12.1090 12.1090 12.4325 12.4325 12.4749 12.4749 17.5036 17.5036 17.5106 17.5106 k = 0.5000 0.0128 0.5942 ( 1136 PWs) bands (ev): -9.7585 -9.7585 2.0632 2.0632 2.0922 2.0922 3.0039 3.0039 9.9532 9.9532 12.0202 12.0202 12.4354 12.4354 12.5623 12.5623 17.4884 17.4884 17.5128 17.5128 k = 0.5000 0.0192 0.5852 ( 1136 PWs) bands (ev): -9.7597 -9.7597 2.0403 2.0403 2.1012 2.1012 3.0273 3.0273 9.9604 9.9604 11.9163 11.9163 12.4392 12.4392 12.6648 12.6648 17.4631 17.4631 17.5171 17.5171 k = 0.5000 0.0257 0.5761 ( 1136 PWs) bands (ev): -9.7614 -9.7614 2.0096 2.0096 2.1143 2.1143 3.0581 3.0581 9.9706 9.9706 11.8069 11.8069 12.4443 12.4443 12.7723 12.7723 17.4284 17.4284 17.5230 17.5230 k = 0.5000 0.0321 0.5670 ( 1136 PWs) bands (ev): -9.7635 -9.7635 1.9729 1.9729 2.1312 2.1312 3.0948 3.0948 9.9837 9.9837 11.6952 11.6952 12.4508 12.4508 12.8813 12.8813 17.3854 17.3854 17.5307 17.5307 k = 0.5000 0.0385 0.5579 ( 1136 PWs) bands (ev): -9.7661 -9.7661 1.9314 1.9314 2.1518 2.1518 3.1362 3.1362 9.9997 9.9997 11.5822 11.5822 12.4587 12.4587 12.9904 12.9904 17.3350 17.3350 17.5401 17.5401 k = 0.5000 0.0449 0.5489 ( 1136 PWs) bands (ev): -9.7692 -9.7692 1.8863 1.8863 2.1762 2.1762 3.1811 3.1811 10.0187 10.0187 11.4685 11.4685 12.4680 12.4680 13.0987 13.0987 17.2784 17.2784 17.5511 17.5511 k = 0.5000 0.0513 0.5398 ( 1136 PWs) bands (ev): -9.7727 -9.7727 1.8386 1.8386 2.2042 2.2042 3.2285 3.2285 10.0407 10.0407 11.3546 11.3546 12.4786 12.4786 13.2057 13.2057 17.2169 17.2169 17.5638 17.5638 k = 0.5000 0.0577 0.5307 ( 1130 PWs) bands (ev): -9.7765 -9.7765 1.7890 1.7890 2.2357 2.2357 3.2777 3.2777 10.0656 10.0656 11.2404 11.2404 12.4905 12.4905 13.3105 13.3105 17.1521 17.1521 17.5781 17.5781 k = 0.5000 0.0642 0.5217 ( 1134 PWs) bands (ev): -9.7808 -9.7808 1.7382 1.7382 2.2708 2.2708 3.3279 3.3279 10.0935 10.0935 11.1262 11.1262 12.5036 12.5036 13.4126 13.4126 17.0853 17.0853 17.5939 17.5939 k = 0.5000 0.0706 0.5126 ( 1132 PWs) bands (ev): -9.7854 -9.7854 1.6865 1.6865 2.3094 2.3094 3.3787 3.3787 10.1244 10.1244 11.0120 11.0120 12.5180 12.5180 13.5113 13.5113 17.0181 17.0181 17.6113 17.6113 k = 0.5000 0.0770 0.5035 ( 1134 PWs) bands (ev): -9.7904 -9.7904 1.6346 1.6346 2.3513 2.3513 3.4296 3.4296 10.1583 10.1583 10.8978 10.8978 12.5335 12.5335 13.6056 13.6056 16.9523 16.9523 17.6302 17.6302 k = 0.5000 0.0834 0.4944 ( 1134 PWs) bands (ev): -9.7956 -9.7956 1.5826 1.5826 2.3966 2.3966 3.4803 3.4803 10.1952 10.1952 10.7836 10.7836 12.5502 12.5502 13.6948 13.6948 16.8894 16.8894 17.6505 17.6505 k = 0.5000 0.0898 0.4854 ( 1140 PWs) bands (ev): -9.8012 -9.8012 1.5308 1.5308 2.4450 2.4450 3.5304 3.5304 10.2350 10.2350 10.6695 10.6695 12.5680 12.5680 13.7778 13.7778 16.8312 16.8312 17.6722 17.6722 k = 0.5000 0.0962 0.4763 ( 1138 PWs) bands (ev): -9.8070 -9.8070 1.4795 1.4795 2.4966 2.4966 3.5798 3.5798 10.2776 10.2776 10.5554 10.5554 12.5868 12.5868 13.8535 13.8535 16.7795 16.7795 17.6953 17.6953 k = 0.5000 0.1026 0.4672 ( 1138 PWs) bands (ev): -9.8130 -9.8130 1.4288 1.4288 2.5511 2.5511 3.6282 3.6282 10.3231 10.3231 10.4415 10.4415 12.6067 12.6067 13.9207 13.9207 16.7361 16.7361 17.7196 17.7196 k = 0.5000 0.1091 0.4581 ( 1138 PWs) bands (ev): -9.8192 -9.8192 1.3790 1.3790 2.6086 2.6086 3.6755 3.6755 10.3273 10.3273 10.3717 10.3717 12.6277 12.6277 13.9783 13.9783 16.7026 16.7026 17.7450 17.7450 k = 0.5000 0.1155 0.4491 ( 1138 PWs) bands (ev): -9.8256 -9.8256 1.3301 1.3301 2.6688 2.6688 3.7214 3.7214 10.2138 10.2138 10.4224 10.4224 12.6496 12.6496 14.0254 14.0254 16.6806 16.6806 17.7715 17.7715 k = 0.5000 0.1219 0.4400 ( 1132 PWs) bands (ev): -9.8321 -9.8321 1.2823 1.2823 2.7316 2.7316 3.7659 3.7659 10.1002 10.1002 10.4757 10.4757 12.6726 12.6726 14.0612 14.0612 16.6712 16.6712 17.7991 17.7991 k = 0.5000 0.1283 0.4309 ( 1134 PWs) bands (ev): -9.8387 -9.8387 1.2356 1.2356 2.7969 2.7969 3.8088 3.8088 9.9869 9.9869 10.5314 10.5314 12.6966 12.6966 14.0853 14.0853 16.6752 16.6752 17.8275 17.8275 k = 0.5000 0.1347 0.4219 ( 1130 PWs) bands (ev): -9.8453 -9.8453 1.1903 1.1903 2.8646 2.8646 3.8502 3.8502 9.8738 9.8738 10.5893 10.5893 12.7216 12.7216 14.0976 14.0976 16.6930 16.6930 17.8566 17.8566 k = 0.5000 0.1411 0.4128 ( 1128 PWs) bands (ev): -9.8520 -9.8520 1.1463 1.1463 2.9343 2.9343 3.8898 3.8898 9.7610 9.7610 10.6490 10.6490 12.7476 12.7476 14.0988 14.0988 16.7242 16.7242 17.8864 17.8864 k = 0.5000 0.1475 0.4037 ( 1128 PWs) bands (ev): -9.8587 -9.8587 1.1038 1.1038 3.0060 3.0060 3.9276 3.9276 9.6487 9.6487 10.7104 10.7104 12.7747 12.7747 14.0896 14.0896 16.7683 16.7683 17.9168 17.9168 k = 0.5000 0.1540 0.3946 ( 1130 PWs) bands (ev): -9.8653 -9.8653 1.0628 1.0628 3.0795 3.0795 3.9637 3.9637 9.5369 9.5369 10.7731 10.7731 12.8028 12.8028 14.0713 14.0713 16.8241 16.8241 17.9475 17.9475 k = 0.5000 0.1604 0.3856 ( 1130 PWs) bands (ev): -9.8719 -9.8719 1.0233 1.0233 3.1544 3.1544 3.9979 3.9979 9.4258 9.4258 10.8368 10.8368 12.8322 12.8322 14.0452 14.0452 16.8904 16.8904 17.9784 17.9784 k = 0.5000 0.1668 0.3765 ( 1132 PWs) bands (ev): -9.8784 -9.8784 0.9855 0.9855 3.2306 3.2306 4.0302 4.0302 9.3156 9.3156 10.9012 10.9012 12.8626 12.8626 14.0129 14.0129 16.9658 16.9658 18.0094 18.0094 k = 0.5000 0.1732 0.3674 ( 1132 PWs) bands (ev): -9.8847 -9.8847 0.9493 0.9493 3.3077 3.3077 4.0608 4.0608 9.2064 9.2064 10.9658 10.9658 12.8944 12.8944 13.9758 13.9758 17.0486 17.0487 18.0403 18.0403 k = 0.5000 0.1796 0.3584 ( 1128 PWs) bands (ev): -9.8909 -9.8909 0.9149 0.9149 3.3855 3.3855 4.0894 4.0894 9.0985 9.0985 11.0302 11.0302 12.9273 12.9273 13.9352 13.9352 17.1377 17.1377 18.0709 18.0709 k = 0.5000 0.1860 0.3493 ( 1128 PWs) bands (ev): -9.8969 -9.8969 0.8823 0.8823 3.4636 3.4636 4.1163 4.1163 8.9923 8.9923 11.0940 11.0940 12.9615 12.9615 13.8924 13.8924 17.2314 17.2314 18.1011 18.1011 k = 0.5000 0.1925 0.3402 ( 1128 PWs) bands (ev): -9.9027 -9.9027 0.8514 0.8514 3.5416 3.5416 4.1413 4.1413 8.8879 8.8879 11.1566 11.1566 12.9970 12.9970 13.8484 13.8484 17.3285 17.3285 18.1307 18.1307 k = 0.5000 0.1989 0.3311 ( 1136 PWs) bands (ev): -9.9083 -9.9083 0.8224 0.8224 3.6191 3.6191 4.1645 4.1645 8.7858 8.7858 11.2175 11.2175 13.0335 13.0335 13.8041 13.8041 17.4278 17.4278 18.1595 18.1595 k = 0.5000 0.2053 0.3221 ( 1136 PWs) bands (ev): -9.9135 -9.9135 0.7953 0.7953 3.6957 3.6957 4.1859 4.1859 8.6865 8.6865 11.2764 11.2764 13.0711 13.0711 13.7604 13.7604 17.5280 17.5280 18.1873 18.1873 k = 0.5000 0.2117 0.3130 ( 1134 PWs) bands (ev): -9.9185 -9.9185 0.7701 0.7701 3.7708 3.7708 4.2055 4.2055 8.5903 8.5903 11.3326 11.3326 13.1096 13.1096 13.7180 13.7180 17.6280 17.6280 18.2139 18.2139 k = 0.5000 0.2181 0.3039 ( 1136 PWs) bands (ev): -9.9232 -9.9232 0.7468 0.7468 3.8439 3.8439 4.2235 4.2235 8.4979 8.4979 11.3858 11.3858 13.1485 13.1485 13.6773 13.6773 17.7265 17.7265 18.2392 18.2392 k = 0.5000 0.2245 0.2948 ( 1134 PWs) bands (ev): -9.9275 -9.9275 0.7254 0.7254 3.9144 3.9144 4.2398 4.2398 8.4098 8.4098 11.4355 11.4355 13.1876 13.1876 13.6390 13.6390 17.8225 17.8225 18.2630 18.2630 k = 0.5000 0.2309 0.2858 ( 1138 PWs) bands (ev): -9.9315 -9.9315 0.7061 0.7061 3.9815 3.9815 4.2544 4.2544 8.3267 8.3267 11.4814 11.4814 13.2264 13.2264 13.6033 13.6033 17.9147 17.9147 18.2851 18.2851 k = 0.5000 0.2374 0.2767 ( 1140 PWs) bands (ev): -9.9351 -9.9351 0.6887 0.6887 4.0446 4.0446 4.2674 4.2674 8.2493 8.2493 11.5230 11.5230 13.2642 13.2642 13.5707 13.5707 18.0020 18.0020 18.3054 18.3054 k = 0.5000 0.2438 0.2676 ( 1146 PWs) bands (ev): -9.9383 -9.9383 0.6733 0.6733 4.1028 4.1028 4.2789 4.2789 8.1784 8.1784 11.5603 11.5603 13.3003 13.3003 13.5414 13.5414 18.0830 18.0830 18.3237 18.3237 k = 0.5000 0.2502 0.2586 ( 1146 PWs) bands (ev): -9.9412 -9.9412 0.6600 0.6600 4.1554 4.1554 4.2888 4.2888 8.1147 8.1147 11.5928 11.5928 13.3339 13.3339 13.5157 13.5157 18.1564 18.1564 18.3398 18.3398 k = 0.5000 0.2566 0.2495 ( 1146 PWs) bands (ev): -9.9436 -9.9436 0.6487 0.6487 4.2015 4.2015 4.2974 4.2974 8.0591 8.0591 11.6206 11.6206 13.3642 13.3642 13.4937 13.4937 18.2211 18.2211 18.3538 18.3538 k = 0.5000 0.2630 0.2404 ( 1144 PWs) bands (ev): -9.9455 -9.9455 0.6394 0.6394 4.2402 4.2402 4.3046 4.3046 8.0123 8.0123 11.6434 11.6434 13.3902 13.3902 13.4758 13.4758 18.2755 18.2755 18.3656 18.3656 k = 0.5000 0.2694 0.2313 ( 1152 PWs) bands (ev): -9.9471 -9.9471 0.6322 0.6322 4.2704 4.2704 4.3110 4.3110 7.9750 7.9750 11.6612 11.6612 13.4109 13.4109 13.4623 13.4623 18.3182 18.3182 18.3755 18.3755 k = 0.5000 0.2758 0.2223 ( 1158 PWs) bands (ev): -9.9482 -9.9482 0.6270 0.6270 4.2910 4.2910 4.3170 4.3170 7.9479 7.9479 11.6739 11.6739 13.4249 13.4249 13.4538 13.4538 18.3472 18.3472 18.3842 18.3842 k = 0.5000 0.2823 0.2132 ( 1158 PWs) bands (ev): -9.9489 -9.9489 0.6239 0.6239 4.3015 4.3015 4.3227 4.3227 7.9314 7.9314 11.6816 11.6816 13.4309 13.4309 13.4514 13.4514 18.3619 18.3619 18.3919 18.3919 k = 0.5000 0.2887 0.2041 ( 1158 PWs) bands (ev): -9.9491 -9.9491 0.6229 0.6229 4.3043 4.3043 4.3252 4.3252 7.9259 7.9259 11.6841 11.6841 13.4319 13.4319 13.4516 13.4516 18.3658 18.3658 18.3953 18.3953 k = 0.5000 0.2887 0.2041 ( 1158 PWs) bands (ev): -9.9491 -9.9491 0.6229 0.6229 4.3043 4.3043 4.3252 4.3252 7.9259 7.9259 11.6841 11.6841 13.4319 13.4319 13.4516 13.4516 18.3658 18.3658 18.3953 18.3953 k = 0.4968 0.2868 0.2146 ( 1158 PWs) bands (ev): -9.9489 -9.9489 0.6239 0.6239 4.3015 4.3015 4.3227 4.3227 7.9314 7.9314 11.6816 11.6816 13.4309 13.4309 13.4514 13.4514 18.3619 18.3619 18.3919 18.3919 k = 0.4936 0.2850 0.2251 ( 1158 PWs) bands (ev): -9.9482 -9.9482 0.6270 0.6270 4.2910 4.2910 4.3170 4.3170 7.9479 7.9479 11.6739 11.6739 13.4249 13.4249 13.4538 13.4538 18.3468 18.3468 18.3847 18.3847 k = 0.4904 0.2831 0.2355 ( 1148 PWs) bands (ev): -9.9471 -9.9471 0.6321 0.6321 4.2705 4.2705 4.3110 4.3110 7.9749 7.9749 11.6612 11.6612 13.4109 13.4109 13.4622 13.4622 18.3163 18.3163 18.3780 18.3780 k = 0.4872 0.2813 0.2460 ( 1144 PWs) bands (ev): -9.9456 -9.9456 0.6394 0.6394 4.2402 4.2402 4.3048 4.3048 8.0121 8.0121 11.6435 11.6435 13.3903 13.3903 13.4758 13.4758 18.2711 18.2711 18.3719 18.3719 k = 0.4840 0.2794 0.2565 ( 1146 PWs) bands (ev): -9.9436 -9.9436 0.6486 0.6486 4.2013 4.2013 4.2977 4.2977 8.0589 8.0589 11.6207 11.6207 13.3643 13.3643 13.4937 13.4937 18.2130 18.2130 18.3654 18.3654 k = 0.4808 0.2776 0.2669 ( 1144 PWs) bands (ev): -9.9412 -9.9412 0.6599 0.6599 4.1550 4.1550 4.2896 4.2896 8.1144 8.1144 11.5930 11.5930 13.3340 13.3340 13.5157 13.5157 18.1437 18.1437 18.3583 18.3583 k = 0.4776 0.2757 0.2774 ( 1144 PWs) bands (ev): -9.9383 -9.9383 0.6732 0.6732 4.1020 4.1020 4.2802 4.2802 8.1778 8.1778 11.5605 11.5605 13.3004 13.3004 13.5416 13.5416 18.0643 18.0643 18.3505 18.3505 k = 0.4744 0.2739 0.2879 ( 1146 PWs) bands (ev): -9.9351 -9.9351 0.6886 0.6886 4.0430 4.0430 4.2696 4.2696 8.2484 8.2484 11.5234 11.5234 13.2644 13.2644 13.5711 13.5711 17.9761 17.9761 18.3421 18.3421 k = 0.4712 0.2720 0.2983 ( 1140 PWs) bands (ev): -9.9315 -9.9315 0.7060 0.7060 3.9790 3.9790 4.2579 4.2579 8.3251 8.3251 11.4820 11.4820 13.2268 13.2268 13.6042 13.6042 17.8802 17.8802 18.3334 18.3334 k = 0.4679 0.2702 0.3088 ( 1138 PWs) bands (ev): -9.9275 -9.9275 0.7253 0.7253 3.9106 3.9106 4.2450 4.2450 8.4073 8.4073 11.4365 11.4365 13.1883 13.1883 13.6406 13.6406 17.7776 17.7776 18.3245 18.3245 k = 0.4647 0.2683 0.3193 ( 1136 PWs) bands (ev): -9.9232 -9.9232 0.7466 0.7466 3.8385 3.8385 4.2311 4.2311 8.4938 8.4938 11.3874 11.3874 13.1496 13.1496 13.6801 13.6801 17.6693 17.6693 18.3157 18.3157 k = 0.4615 0.2665 0.3297 ( 1138 PWs) bands (ev): -9.9186 -9.9186 0.7699 0.7699 3.7633 3.7633 4.2161 4.2161 8.5840 8.5840 11.3351 11.3351 13.1113 13.1113 13.7225 13.7225 17.5563 17.5563 18.3073 18.3073 k = 0.4583 0.2646 0.3402 ( 1131 PWs) bands (ev): -9.9136 -9.9136 0.7950 0.7950 3.6856 3.6856 4.2003 4.2003 8.6768 8.6768 11.2804 11.2804 13.0737 13.0737 13.7676 13.7676 17.4393 17.4393 18.2996 18.2996 k = 0.4551 0.2628 0.3507 ( 1135 PWs) bands (ev): -9.9083 -9.9083 0.8221 0.8221 3.6059 3.6059 4.1835 4.1835 8.7714 8.7714 11.2238 11.2238 13.0374 13.0374 13.8151 13.8151 17.3190 17.3190 18.2928 18.2928 k = 0.4519 0.2609 0.3611 ( 1137 PWs) bands (ev): -9.9028 -9.9028 0.8510 0.8510 3.5248 3.5248 4.1660 4.1660 8.8667 8.8667 11.1662 11.1662 13.0025 13.0025 13.8648 13.8648 17.1963 17.1963 18.2874 18.2874 k = 0.4487 0.2591 0.3716 ( 1137 PWs) bands (ev): -9.8970 -9.8970 0.8818 0.8818 3.4426 3.4426 4.1479 4.1479 8.9618 8.9618 11.1086 11.1086 12.9692 12.9692 13.9164 13.9164 17.0716 17.0716 18.2835 18.2835 k = 0.4455 0.2572 0.3821 ( 1135 PWs) bands (ev): -9.8911 -9.8911 0.9144 0.9144 3.3597 3.3597 4.1291 4.1291 9.0553 9.0553 11.0521 11.0521 12.9378 12.9378 13.9695 13.9695 16.9456 16.9456 18.2815 18.2815 k = 0.4423 0.2554 0.3925 ( 1133 PWs) bands (ev): -9.8849 -9.8849 0.9486 0.9486 3.2765 3.2765 4.1097 4.1097 9.1460 9.1460 10.9979 10.9979 12.9083 12.9083 14.0239 14.0239 16.8187 16.8187 18.2818 18.2818 k = 0.4391 0.2535 0.4030 ( 1133 PWs) bands (ev): -9.8786 -9.8786 0.9846 0.9846 3.1933 3.1933 4.0900 4.0900 9.2323 9.2323 10.9476 10.9476 12.8808 12.8808 14.0792 14.0792 16.6915 16.6915 18.2846 18.2846 k = 0.4359 0.2517 0.4135 ( 1133 PWs) bands (ev): -9.8722 -9.8722 1.0223 1.0223 3.1104 3.1104 4.0699 4.0699 9.3124 9.3124 10.9029 10.9029 12.8555 12.8555 14.1350 14.1350 16.5643 16.5643 18.2904 18.2904 k = 0.4327 0.2498 0.4240 ( 1133 PWs) bands (ev): -9.8657 -9.8657 1.0615 1.0615 3.0281 3.0281 4.0495 4.0495 9.3841 9.3841 10.8658 10.8658 12.8324 12.8324 14.1911 14.1911 16.4376 16.4376 18.2994 18.2994 k = 0.4295 0.2480 0.4344 ( 1134 PWs) bands (ev): -9.8591 -9.8591 1.1022 1.1022 2.9467 2.9467 4.0290 4.0290 9.4453 9.4453 10.8383 10.8383 12.8116 12.8116 14.2471 14.2471 16.3118 16.3118 18.3120 18.3120 k = 0.4263 0.2461 0.4449 ( 1132 PWs) bands (ev): -9.8525 -9.8525 1.1443 1.1443 2.8665 2.8665 4.0083 4.0083 9.4938 9.4938 10.8225 10.8225 12.7933 12.7933 14.3025 14.3025 16.1872 16.1872 18.3285 18.3285 k = 0.4231 0.2443 0.4554 ( 1134 PWs) bands (ev): -9.8460 -9.8460 1.1877 1.1877 2.7876 2.7876 3.9876 3.9876 9.5278 9.5278 10.8197 10.8197 12.7776 12.7776 14.3572 14.3572 16.0641 16.0641 18.3491 18.3491 k = 0.4199 0.2424 0.4658 ( 1134 PWs) bands (ev): -9.8395 -9.8395 1.2322 1.2322 2.7104 2.7104 3.9670 3.9670 9.5466 9.5466 10.8306 10.8306 12.7647 12.7647 14.4106 14.4106 15.9431 15.9431 18.3742 18.3742 k = 0.4167 0.2406 0.4763 ( 1130 PWs) bands (ev): -9.8330 -9.8330 1.2778 1.2778 2.6351 2.6351 3.9464 3.9464 9.5504 9.5504 10.8543 10.8543 12.7549 12.7549 14.4626 14.4626 15.8243 15.8243 18.4039 18.4039 k = 0.4135 0.2387 0.4868 ( 1134 PWs) bands (ev): -9.8268 -9.8268 1.3241 1.3241 2.5620 2.5620 3.9261 3.9261 9.5407 9.5407 10.8892 10.8892 12.7482 12.7482 14.5128 14.5128 15.7082 15.7082 18.4385 18.4385 k = 0.4103 0.2369 0.4972 ( 1132 PWs) bands (ev): -9.8207 -9.8207 1.3710 1.3710 2.4916 2.4916 3.9061 3.9061 9.5195 9.5195 10.9327 10.9327 12.7450 12.7450 14.5609 14.5609 15.5953 15.5953 18.4781 18.4781 k = 0.4071 0.2350 0.5077 ( 1134 PWs) bands (ev): -9.8148 -9.8148 1.4179 1.4179 2.4242 2.4242 3.8864 3.8864 9.4890 9.4890 10.9819 10.9819 12.7454 12.7454 14.6067 14.6067 15.4858 15.4858 18.5228 18.5228 k = 0.4038 0.2332 0.5182 ( 1136 PWs) bands (ev): -9.8091 -9.8091 1.4645 1.4645 2.3604 2.3604 3.8671 3.8671 9.4516 9.4516 11.0342 11.0342 12.7496 12.7496 14.6500 14.6500 15.3802 15.3803 18.5726 18.5726 k = 0.4006 0.2313 0.5286 ( 1134 PWs) bands (ev): -9.8037 -9.8037 1.5099 1.5099 2.3011 2.3011 3.8483 3.8483 9.4091 9.4091 11.0872 11.0872 12.7577 12.7577 14.6905 14.6905 15.2792 15.2792 18.6276 18.6276 k = 0.3974 0.2295 0.5391 ( 1134 PWs) bands (ev): -9.7987 -9.7987 1.5530 1.5530 2.2475 2.2475 3.8300 3.8300 9.3630 9.3630 11.1389 11.1389 12.7694 12.7694 14.7283 14.7283 15.1831 15.1831 18.6877 18.6877 k = 0.3942 0.2276 0.5496 ( 1133 PWs) bands (ev): -9.7940 -9.7940 1.5921 1.5921 2.2011 2.2011 3.8123 3.8123 9.3146 9.3146 11.1877 11.1877 12.7846 12.7846 14.7632 14.7632 15.0927 15.0927 18.7527 18.7527 k = 0.3910 0.2258 0.5600 ( 1133 PWs) bands (ev): -9.7897 -9.7897 1.6250 1.6250 2.1644 2.1644 3.7953 3.7953 9.2650 9.2650 11.2325 11.2325 12.8028 12.8028 14.7952 14.7952 15.0087 15.0087 18.8224 18.8224 k = 0.3878 0.2239 0.5705 ( 1135 PWs) bands (ev): -9.7858 -9.7858 1.6486 1.6486 2.1404 2.1404 3.7789 3.7789 9.2148 9.2148 11.2725 11.2725 12.8230 12.8230 14.8240 14.8240 14.9319 14.9319 18.8966 18.8966 k = 0.3846 0.2221 0.5810 ( 1135 PWs) bands (ev): -9.7825 -9.7825 1.6601 1.6601 2.1318 2.1318 3.7633 3.7633 9.1647 9.1647 11.3072 11.3072 12.8444 12.8444 14.8471 14.8471 14.8659 14.8659 18.9749 18.9749 k = 0.3814 0.2202 0.5914 ( 1135 PWs) bands (ev): -9.7796 -9.7796 1.6583 1.6583 2.1399 2.1399 3.7485 3.7485 9.1151 9.1151 11.3367 11.3367 12.8656 12.8656 14.8011 14.8011 14.8750 14.8750 19.0570 19.0570 k = 0.3782 0.2184 0.6019 ( 1136 PWs) bands (ev): -9.7772 -9.7772 1.6448 1.6448 2.1630 2.1630 3.7344 3.7344 9.0665 9.0665 11.3609 11.3609 12.8852 12.8852 14.7507 14.7507 14.8954 14.8954 19.1424 19.1424 k = 0.3750 0.2165 0.6124 ( 1136 PWs) bands (ev): -9.7754 -9.7754 1.6227 1.6227 2.1981 2.1981 3.7213 3.7213 9.0190 9.0190 11.3802 11.3802 12.9017 12.9017 14.7104 14.7104 14.9134 14.9134 19.2306 19.2306 k = 0.6250-0.0722 0.4082 ( 1136 PWs) bands (ev): -9.7754 -9.7754 1.6227 1.6227 2.1981 2.1981 3.7213 3.7213 9.0190 9.0190 11.3802 11.3802 12.9017 12.9017 14.7104 14.7104 14.9134 14.9134 19.2306 19.2306 k = 0.6196-0.0816 0.4082 ( 1136 PWs) bands (ev): -9.7731 -9.7731 1.5806 1.5806 2.2665 2.2665 3.7001 3.7001 8.9399 8.9399 11.4043 11.4043 12.9260 12.9260 14.6579 14.6579 14.9419 14.9419 19.3831 19.3831 k = 0.6141-0.0910 0.4082 ( 1136 PWs) bands (ev): -9.7711 -9.7711 1.5401 1.5401 2.3364 2.3364 3.6795 3.6795 8.8615 8.8615 11.4185 11.4185 12.9500 12.9500 14.6195 14.6195 14.9704 14.9704 19.5369 19.5369 k = 0.6087-0.1004 0.4082 ( 1136 PWs) bands (ev): -9.7693 -9.7693 1.5012 1.5012 2.4074 2.4074 3.6597 3.6597 8.7838 8.7838 11.4228 11.4228 12.9733 12.9733 14.5952 14.5952 14.9986 14.9986 19.6921 19.6921 k = 0.6033-0.1098 0.4082 ( 1144 PWs) bands (ev): -9.7679 -9.7679 1.4641 1.4641 2.4794 2.4794 3.6406 3.6406 8.7069 8.7069 11.4176 11.4176 12.9961 12.9961 14.5848 14.5848 15.0263 15.0263 19.8483 19.8483 k = 0.5978-0.1192 0.4082 ( 1144 PWs) bands (ev): -9.7667 -9.7667 1.4286 1.4286 2.5519 2.5519 3.6223 3.6223 8.6308 8.6308 11.4035 11.4035 13.0182 13.0182 14.5877 14.5877 15.0536 15.0536 20.0055 20.0055 k = 0.5924-0.1286 0.4082 ( 1140 PWs) bands (ev): -9.7657 -9.7657 1.3949 1.3949 2.6247 2.6247 3.6048 3.6048 8.5559 8.5559 11.3817 11.3817 13.0395 13.0395 14.6029 14.6029 15.0801 15.0801 20.1633 20.1633 k = 0.5870-0.1381 0.4082 ( 1136 PWs) bands (ev): -9.7650 -9.7650 1.3630 1.3630 2.6975 2.6975 3.5881 3.5881 8.4821 8.4821 11.3532 11.3532 13.0600 13.0600 14.6290 14.6290 15.1059 15.1059 20.3216 20.3216 k = 0.5815-0.1475 0.4082 ( 1132 PWs) bands (ev): -9.7644 -9.7644 1.3329 1.3329 2.7697 2.7697 3.5723 3.5723 8.4098 8.4098 11.3193 11.3193 13.0796 13.0796 14.6649 14.6649 15.1307 15.1307 20.4799 20.4799 k = 0.5761-0.1569 0.4082 ( 1136 PWs) bands (ev): -9.7640 -9.7640 1.3047 1.3047 2.8410 2.8410 3.5573 3.5573 8.3390 8.3390 11.2814 11.2814 13.0982 13.0982 14.7087 14.7087 15.1544 15.1544 20.5805 20.5805 k = 0.5707-0.1663 0.4082 ( 1136 PWs) bands (ev): -9.7637 -9.7637 1.2782 1.2782 2.9110 2.9110 3.5433 3.5433 8.2702 8.2702 11.2409 11.2409 13.1158 13.1158 14.7591 14.7591 15.1770 15.1770 20.4464 20.4464 k = 0.5652-0.1757 0.4082 ( 1136 PWs) bands (ev): -9.7635 -9.7635 1.2537 1.2537 2.9792 2.9792 3.5303 3.5303 8.2036 8.2036 11.1991 11.1991 13.1323 13.1323 14.8144 14.8144 15.1984 15.1984 20.3165 20.3165 k = 0.5598-0.1851 0.4082 ( 1134 PWs) bands (ev): -9.7634 -9.7634 1.2310 1.2310 3.0450 3.0450 3.5182 3.5182 8.1397 8.1397 11.1569 11.1569 13.1478 13.1478 14.8730 14.8730 15.2184 15.2184 20.1919 20.1919 k = 0.5543-0.1945 0.4082 ( 1134 PWs) bands (ev): -9.7634 -9.7634 1.2103 1.2103 3.1079 3.1079 3.5071 3.5071 8.0788 8.0788 11.1156 11.1156 13.1620 13.1620 14.9335 14.9335 15.2370 15.2370 20.0733 20.0733 k = 0.5489-0.2040 0.4082 ( 1134 PWs) bands (ev): -9.7634 -9.7634 1.1915 1.1915 3.1674 3.1674 3.4970 3.4970 8.0214 8.0214 11.0759 11.0759 13.1750 13.1750 14.9942 14.9942 15.2541 15.2541 19.9617 19.9617 k = 0.5435-0.2134 0.4082 ( 1134 PWs) bands (ev): -9.7635 -9.7635 1.1746 1.1746 3.2228 3.2228 3.4879 3.4879 7.9680 7.9680 11.0386 11.0386 13.1868 13.1868 15.0537 15.0537 15.2696 15.2696 19.8579 19.8579 k = 0.5380-0.2228 0.4082 ( 1134 PWs) bands (ev): -9.7636 -9.7636 1.1597 1.1597 3.2735 3.2735 3.4798 3.4798 7.9191 7.9191 11.0044 11.0044 13.1972 13.1972 15.1106 15.1106 15.2834 15.2834 19.7630 19.7630 k = 0.5326-0.2322 0.4082 ( 1132 PWs) bands (ev): -9.7637 -9.7637 1.1467 1.1467 3.3190 3.3190 3.4728 3.4728 7.8754 7.8754 10.9738 10.9738 13.2064 13.2064 15.1635 15.1635 15.2956 15.2956 19.6778 19.6778 k = 0.5272-0.2416 0.4082 ( 1132 PWs) bands (ev): -9.7638 -9.7638 1.1358 1.1358 3.3586 3.3586 3.4669 3.4669 7.8372 7.8372 10.9473 10.9473 13.2142 13.2142 15.2110 15.2110 15.3059 15.3059 19.6035 19.6035 k = 0.5217-0.2510 0.4082 ( 1132 PWs) bands (ev): -9.7640 -9.7640 1.1268 1.1268 3.3919 3.3919 3.4621 3.4621 7.8052 7.8052 10.9251 10.9251 13.2206 13.2206 15.2518 15.2518 15.3145 15.3145 19.5411 19.5411 k = 0.5163-0.2604 0.4082 ( 1132 PWs) bands (ev): -9.7641 -9.7641 1.1198 1.1198 3.4182 3.4182 3.4584 3.4584 7.7798 7.7798 10.9076 10.9076 13.2256 13.2256 15.2849 15.2849 15.3213 15.3213 19.4914 19.4914 k = 0.5109-0.2698 0.4082 ( 1132 PWs) bands (ev): -9.7641 -9.7641 1.1148 1.1148 3.4371 3.4371 3.4560 3.4560 7.7613 7.7613 10.8949 10.8949 13.2291 13.2291 15.3089 15.3089 15.3264 15.3264 19.4552 19.4552 k = 0.5054-0.2793 0.4082 ( 1138 PWs) bands (ev): -9.7642 -9.7642 1.1118 1.1118 3.4477 3.4477 3.4554 3.4554 7.7501 7.7501 10.8873 10.8873 13.2313 13.2313 15.3227 15.3227 15.3305 15.3305 19.4333 19.4333 k = 0.5000-0.2887 0.4082 ( 1138 PWs) bands (ev): -9.7642 -9.7642 1.1108 1.1108 3.4501 3.4501 3.4564 3.4564 7.7463 7.7463 10.8847 10.8847 13.2320 13.2320 15.3262 15.3262 15.3329 15.3329 19.4259 19.4259 Writing output data file Al2O.save init_run : 0.11s CPU 0.27s WALL ( 1 calls) electrons : 31.23s CPU 32.11s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.05s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 31.22s CPU 32.10s 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 0.03s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.02s WALL ( 420 calls) cegterg : 28.50s CPU 29.03s WALL ( 452 calls) Called by sum_band: Called by *egterg: h_psi : 14.17s CPU 14.34s WALL ( 7008 calls) s_psi : 0.68s CPU 0.80s WALL ( 7008 calls) g_psi : 0.03s CPU 0.03s WALL ( 6136 calls) cdiaghg : 13.34s CPU 13.67s WALL ( 6556 calls) cegterg:over : 0.76s CPU 0.82s WALL ( 6136 calls) cegterg:upda : 0.62s CPU 0.63s WALL ( 6136 calls) cegterg:last : 0.31s CPU 0.38s WALL ( 1305 calls) cdiaghg:chol : 0.77s CPU 0.74s WALL ( 6556 calls) cdiaghg:inve : 0.14s CPU 0.16s WALL ( 6556 calls) cdiaghg:para : 1.07s CPU 0.99s WALL ( 13112 calls) Called by h_psi: h_psi:vloc : 12.33s CPU 12.49s WALL ( 7008 calls) h_psi:vnl : 1.82s CPU 1.84s WALL ( 7008 calls) add_vuspsi : 0.99s CPU 1.02s WALL ( 7008 calls) General routines calbec : 0.79s CPU 0.79s WALL ( 7008 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 11.55s CPU 11.62s WALL ( 327024 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.06s CPU 0.13s WALL ( 840 calls) Parallel routines fft_scatter : 5.88s CPU 6.03s WALL ( 327047 calls) PWSCF : 37.32s CPU 50.81s WALL This run was terminated on: 18:31:33 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=