Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:58:24 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: ./ZrO2.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 26 16 5 547 259 43 Max 27 17 6 552 273 48 Sum 955 595 187 19795 9577 1639 bravais-lattice index = 14 lattice parameter (alat) = 6.5810 a.u. unit-cell volume = 201.5372 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 324.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.580972 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 Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 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 atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) O 6.00 15.99940 O( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 425 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023529 k( 2) = ( 0.0078125 -0.0045105 0.0063789), wk = 0.0023529 k( 3) = ( 0.0156250 -0.0090211 0.0127578), wk = 0.0023529 k( 4) = ( 0.0234375 -0.0135316 0.0191366), wk = 0.0023529 k( 5) = ( 0.0312500 -0.0180422 0.0255155), wk = 0.0023529 k( 6) = ( 0.0390625 -0.0225527 0.0318944), wk = 0.0023529 k( 7) = ( 0.0468750 -0.0270633 0.0382733), wk = 0.0023529 k( 8) = ( 0.0546875 -0.0315738 0.0446522), wk = 0.0023529 k( 9) = ( 0.0625000 -0.0360844 0.0510310), wk = 0.0023529 k( 10) = ( 0.0703125 -0.0405949 0.0574099), wk = 0.0023529 k( 11) = ( 0.0781250 -0.0451055 0.0637888), wk = 0.0023529 k( 12) = ( 0.0859375 -0.0496160 0.0701677), wk = 0.0023529 k( 13) = ( 0.0937500 -0.0541266 0.0765466), wk = 0.0023529 k( 14) = ( 0.1015625 -0.0586371 0.0829254), wk = 0.0023529 k( 15) = ( 0.1093750 -0.0631477 0.0893043), wk = 0.0023529 k( 16) = ( 0.1171875 -0.0676582 0.0956832), wk = 0.0023529 k( 17) = ( 0.1250000 -0.0721688 0.1020621), wk = 0.0023529 k( 18) = ( 0.1328125 -0.0766793 0.1084410), wk = 0.0023529 k( 19) = ( 0.1406250 -0.0811899 0.1148198), wk = 0.0023529 k( 20) = ( 0.1484375 -0.0857004 0.1211987), wk = 0.0023529 k( 21) = ( 0.1562500 -0.0902110 0.1275776), wk = 0.0023529 k( 22) = ( 0.1640625 -0.0947215 0.1339565), wk = 0.0023529 k( 23) = ( 0.1718750 -0.0992321 0.1403353), wk = 0.0023529 k( 24) = ( 0.1796875 -0.1037426 0.1467142), wk = 0.0023529 k( 25) = ( 0.1875000 -0.1082532 0.1530931), wk = 0.0023529 k( 26) = ( 0.1953125 -0.1127637 0.1594720), wk = 0.0023529 k( 27) = ( 0.2031250 -0.1172743 0.1658509), wk = 0.0023529 k( 28) = ( 0.2109375 -0.1217848 0.1722297), wk = 0.0023529 k( 29) = ( 0.2187500 -0.1262954 0.1786086), wk = 0.0023529 k( 30) = ( 0.2265625 -0.1308059 0.1849875), wk = 0.0023529 k( 31) = ( 0.2343750 -0.1353165 0.1913664), wk = 0.0023529 k( 32) = ( 0.2421875 -0.1398270 0.1977453), wk = 0.0023529 k( 33) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0023529 k( 34) = ( 0.2578125 -0.1488481 0.2105030), wk = 0.0023529 k( 35) = ( 0.2656250 -0.1533587 0.2168819), wk = 0.0023529 k( 36) = ( 0.2734375 -0.1578692 0.2232608), wk = 0.0023529 k( 37) = ( 0.2812500 -0.1623798 0.2296397), wk = 0.0023529 k( 38) = ( 0.2890625 -0.1668903 0.2360185), wk = 0.0023529 k( 39) = ( 0.2968750 -0.1714009 0.2423974), wk = 0.0023529 k( 40) = ( 0.3046875 -0.1759114 0.2487763), wk = 0.0023529 k( 41) = ( 0.3125000 -0.1804220 0.2551552), wk = 0.0023529 k( 42) = ( 0.3203125 -0.1849325 0.2615341), wk = 0.0023529 k( 43) = ( 0.3281250 -0.1894431 0.2679129), wk = 0.0023529 k( 44) = ( 0.3359375 -0.1939536 0.2742918), wk = 0.0023529 k( 45) = ( 0.3437500 -0.1984642 0.2806707), wk = 0.0023529 k( 46) = ( 0.3515625 -0.2029747 0.2870496), wk = 0.0023529 k( 47) = ( 0.3593750 -0.2074853 0.2934285), wk = 0.0023529 k( 48) = ( 0.3671875 -0.2119958 0.2998073), wk = 0.0023529 k( 49) = ( 0.3750000 -0.2165064 0.3061862), wk = 0.0023529 k( 50) = ( 0.3828125 -0.2210169 0.3125651), wk = 0.0023529 k( 51) = ( 0.3906250 -0.2255274 0.3189440), wk = 0.0023529 k( 52) = ( 0.3984375 -0.2300380 0.3253229), wk = 0.0023529 k( 53) = ( 0.4062500 -0.2345485 0.3317017), wk = 0.0023529 k( 54) = ( 0.4140625 -0.2390591 0.3380806), wk = 0.0023529 k( 55) = ( 0.4218750 -0.2435696 0.3444595), wk = 0.0023529 k( 56) = ( 0.4296875 -0.2480802 0.3508384), wk = 0.0023529 k( 57) = ( 0.4375000 -0.2525907 0.3572173), wk = 0.0023529 k( 58) = ( 0.4453125 -0.2571013 0.3635961), wk = 0.0023529 k( 59) = ( 0.4531250 -0.2616118 0.3699750), wk = 0.0023529 k( 60) = ( 0.4609375 -0.2661224 0.3763539), wk = 0.0023529 k( 61) = ( 0.4687500 -0.2706329 0.3827328), wk = 0.0023529 k( 62) = ( 0.4765625 -0.2751435 0.3891117), wk = 0.0023529 k( 63) = ( 0.4843750 -0.2796540 0.3954905), wk = 0.0023529 k( 64) = ( 0.4921875 -0.2841646 0.4018694), wk = 0.0023529 k( 65) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0023529 k( 66) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0023529 k( 67) = ( 0.5000000 -0.2796540 0.4146272), wk = 0.0023529 k( 68) = ( 0.5000000 -0.2706329 0.4210060), wk = 0.0023529 k( 69) = ( 0.5000000 -0.2616118 0.4273849), wk = 0.0023529 k( 70) = ( 0.5000000 -0.2525907 0.4337638), wk = 0.0023529 k( 71) = ( 0.5000000 -0.2435696 0.4401427), wk = 0.0023529 k( 72) = ( 0.5000000 -0.2345485 0.4465216), wk = 0.0023529 k( 73) = ( 0.5000000 -0.2255274 0.4529004), wk = 0.0023529 k( 74) = ( 0.5000000 -0.2165064 0.4592793), wk = 0.0023529 k( 75) = ( 0.5000000 -0.2074853 0.4656582), wk = 0.0023529 k( 76) = ( 0.5000000 -0.1984642 0.4720371), wk = 0.0023529 k( 77) = ( 0.5000000 -0.1894431 0.4784160), wk = 0.0023529 k( 78) = ( 0.5000000 -0.1804220 0.4847948), wk = 0.0023529 k( 79) = ( 0.5000000 -0.1714009 0.4911737), wk = 0.0023529 k( 80) = ( 0.5000000 -0.1623798 0.4975526), wk = 0.0023529 k( 81) = ( 0.5000000 -0.1533587 0.5039315), wk = 0.0023529 k( 82) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0023529 k( 83) = ( 0.5000000 -0.1353165 0.5166892), wk = 0.0023529 k( 84) = ( 0.5000000 -0.1262954 0.5230681), wk = 0.0023529 k( 85) = ( 0.5000000 -0.1172743 0.5294470), wk = 0.0023529 k( 86) = ( 0.5000000 -0.1082532 0.5358259), wk = 0.0023529 k( 87) = ( 0.5000000 -0.0992321 0.5422048), wk = 0.0023529 k( 88) = ( 0.5000000 -0.0902110 0.5485836), wk = 0.0023529 k( 89) = ( 0.5000000 -0.0811899 0.5549625), wk = 0.0023529 k( 90) = ( 0.5000000 -0.0721688 0.5613414), wk = 0.0023529 k( 91) = ( 0.5000000 -0.0631477 0.5677203), wk = 0.0023529 k( 92) = ( 0.5000000 -0.0541266 0.5740992), wk = 0.0023529 k( 93) = ( 0.5000000 -0.0451055 0.5804780), wk = 0.0023529 k( 94) = ( 0.5000000 -0.0360844 0.5868569), wk = 0.0023529 k( 95) = ( 0.5000000 -0.0270633 0.5932358), wk = 0.0023529 k( 96) = ( 0.5000000 -0.0180422 0.5996147), wk = 0.0023529 k( 97) = ( 0.5000000 -0.0090211 0.6059936), wk = 0.0023529 k( 98) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0023529 k( 99) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0023529 k( 100) = ( 0.4945652 0.0094133 0.6123724), wk = 0.0023529 k( 101) = ( 0.4891304 0.0188266 0.6123724), wk = 0.0023529 k( 102) = ( 0.4836956 0.0282400 0.6123724), wk = 0.0023529 k( 103) = ( 0.4782609 0.0376533 0.6123724), wk = 0.0023529 k( 104) = ( 0.4728261 0.0470666 0.6123724), wk = 0.0023529 k( 105) = ( 0.4673913 0.0564799 0.6123724), wk = 0.0023529 k( 106) = ( 0.4619565 0.0658932 0.6123724), wk = 0.0023529 k( 107) = ( 0.4565217 0.0753066 0.6123724), wk = 0.0023529 k( 108) = ( 0.4510870 0.0847199 0.6123724), wk = 0.0023529 k( 109) = ( 0.4456522 0.0941332 0.6123724), wk = 0.0023529 k( 110) = ( 0.4402174 0.1035465 0.6123724), wk = 0.0023529 k( 111) = ( 0.4347826 0.1129598 0.6123724), wk = 0.0023529 k( 112) = ( 0.4293478 0.1223731 0.6123724), wk = 0.0023529 k( 113) = ( 0.4239130 0.1317865 0.6123724), wk = 0.0023529 k( 114) = ( 0.4184783 0.1411998 0.6123724), wk = 0.0023529 k( 115) = ( 0.4130435 0.1506131 0.6123724), wk = 0.0023529 k( 116) = ( 0.4076087 0.1600264 0.6123724), wk = 0.0023529 k( 117) = ( 0.4021739 0.1694398 0.6123724), wk = 0.0023529 k( 118) = ( 0.3967391 0.1788531 0.6123724), wk = 0.0023529 k( 119) = ( 0.3913044 0.1882664 0.6123724), wk = 0.0023529 k( 120) = ( 0.3858696 0.1976797 0.6123724), wk = 0.0023529 k( 121) = ( 0.3804348 0.2070930 0.6123724), wk = 0.0023529 k( 122) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0023529 k( 123) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0023529 k( 124) = ( 0.3694853 0.2133224 0.6033670), wk = 0.0023529 k( 125) = ( 0.3639706 0.2101385 0.5943615), wk = 0.0023529 k( 126) = ( 0.3584559 0.2069546 0.5853560), wk = 0.0023529 k( 127) = ( 0.3529412 0.2037707 0.5763505), wk = 0.0023529 k( 128) = ( 0.3474265 0.2005868 0.5673450), wk = 0.0023529 k( 129) = ( 0.3419118 0.1974028 0.5583396), wk = 0.0023529 k( 130) = ( 0.3363971 0.1942189 0.5493341), wk = 0.0023529 k( 131) = ( 0.3308823 0.1910350 0.5403286), wk = 0.0023529 k( 132) = ( 0.3253677 0.1878511 0.5313231), wk = 0.0023529 k( 133) = ( 0.3198529 0.1846672 0.5223177), wk = 0.0023529 k( 134) = ( 0.3143382 0.1814833 0.5133122), wk = 0.0023529 k( 135) = ( 0.3088235 0.1782993 0.5043067), wk = 0.0023529 k( 136) = ( 0.3033088 0.1751154 0.4953012), wk = 0.0023529 k( 137) = ( 0.2977941 0.1719315 0.4862958), wk = 0.0023529 k( 138) = ( 0.2922794 0.1687476 0.4772903), wk = 0.0023529 k( 139) = ( 0.2867647 0.1655637 0.4682848), wk = 0.0023529 k( 140) = ( 0.2812500 0.1623798 0.4592793), wk = 0.0023529 k( 141) = ( 0.2757353 0.1591958 0.4502739), wk = 0.0023529 k( 142) = ( 0.2702206 0.1560119 0.4412684), wk = 0.0023529 k( 143) = ( 0.2647059 0.1528280 0.4322629), wk = 0.0023529 k( 144) = ( 0.2591912 0.1496441 0.4232574), wk = 0.0023529 k( 145) = ( 0.2536765 0.1464602 0.4142519), wk = 0.0023529 k( 146) = ( 0.2481618 0.1432763 0.4052465), wk = 0.0023529 k( 147) = ( 0.2426471 0.1400923 0.3962410), wk = 0.0023529 k( 148) = ( 0.2371323 0.1369084 0.3872355), wk = 0.0023529 k( 149) = ( 0.2316177 0.1337245 0.3782300), wk = 0.0023529 k( 150) = ( 0.2261029 0.1305406 0.3692246), wk = 0.0023529 k( 151) = ( 0.2205882 0.1273567 0.3602191), wk = 0.0023529 k( 152) = ( 0.2150735 0.1241728 0.3512136), wk = 0.0023529 k( 153) = ( 0.2095588 0.1209888 0.3422081), wk = 0.0023529 k( 154) = ( 0.2040441 0.1178049 0.3332027), wk = 0.0023529 k( 155) = ( 0.1985294 0.1146210 0.3241972), wk = 0.0023529 k( 156) = ( 0.1930147 0.1114371 0.3151917), wk = 0.0023529 k( 157) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0023529 k( 158) = ( 0.1819853 0.1050693 0.2971807), wk = 0.0023529 k( 159) = ( 0.1764706 0.1018853 0.2881753), wk = 0.0023529 k( 160) = ( 0.1709559 0.0987014 0.2791698), wk = 0.0023529 k( 161) = ( 0.1654412 0.0955175 0.2701643), wk = 0.0023529 k( 162) = ( 0.1599265 0.0923336 0.2611588), wk = 0.0023529 k( 163) = ( 0.1544118 0.0891497 0.2521534), wk = 0.0023529 k( 164) = ( 0.1488971 0.0859658 0.2431479), wk = 0.0023529 k( 165) = ( 0.1433823 0.0827818 0.2341424), wk = 0.0023529 k( 166) = ( 0.1378677 0.0795979 0.2251369), wk = 0.0023529 k( 167) = ( 0.1323529 0.0764140 0.2161314), wk = 0.0023529 k( 168) = ( 0.1268382 0.0732301 0.2071260), wk = 0.0023529 k( 169) = ( 0.1213235 0.0700462 0.1981205), wk = 0.0023529 k( 170) = ( 0.1158088 0.0668623 0.1891150), wk = 0.0023529 k( 171) = ( 0.1102941 0.0636783 0.1801095), wk = 0.0023529 k( 172) = ( 0.1047794 0.0604944 0.1711041), wk = 0.0023529 k( 173) = ( 0.0992647 0.0573105 0.1620986), wk = 0.0023529 k( 174) = ( 0.0937500 0.0541266 0.1530931), wk = 0.0023529 k( 175) = ( 0.0882353 0.0509427 0.1440876), wk = 0.0023529 k( 176) = ( 0.0827206 0.0477588 0.1350822), wk = 0.0023529 k( 177) = ( 0.0772059 0.0445748 0.1260767), wk = 0.0023529 k( 178) = ( 0.0716912 0.0413909 0.1170712), wk = 0.0023529 k( 179) = ( 0.0661765 0.0382070 0.1080657), wk = 0.0023529 k( 180) = ( 0.0606618 0.0350231 0.0990603), wk = 0.0023529 k( 181) = ( 0.0551471 0.0318392 0.0900548), wk = 0.0023529 k( 182) = ( 0.0496323 0.0286553 0.0810493), wk = 0.0023529 k( 183) = ( 0.0441177 0.0254713 0.0720438), wk = 0.0023529 k( 184) = ( 0.0386029 0.0222874 0.0630383), wk = 0.0023529 k( 185) = ( 0.0330882 0.0191035 0.0540329), wk = 0.0023529 k( 186) = ( 0.0275735 0.0159196 0.0450274), wk = 0.0023529 k( 187) = ( 0.0220588 0.0127357 0.0360219), wk = 0.0023529 k( 188) = ( 0.0165441 0.0095518 0.0270164), wk = 0.0023529 k( 189) = ( 0.0110294 0.0063678 0.0180110), wk = 0.0023529 k( 190) = ( 0.0055147 0.0031839 0.0090055), wk = 0.0023529 k( 191) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023529 k( 192) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023529 k( 193) = ( 0.0089286 0.0051549 0.0036451), wk = 0.0023529 k( 194) = ( 0.0178571 0.0103098 0.0072901), wk = 0.0023529 k( 195) = ( 0.0267857 0.0154647 0.0109352), wk = 0.0023529 k( 196) = ( 0.0357143 0.0206197 0.0145803), wk = 0.0023529 k( 197) = ( 0.0446429 0.0257746 0.0182254), wk = 0.0023529 k( 198) = ( 0.0535714 0.0309295 0.0218704), wk = 0.0023529 k( 199) = ( 0.0625000 0.0360844 0.0255155), wk = 0.0023529 k( 200) = ( 0.0714286 0.0412393 0.0291606), wk = 0.0023529 k( 201) = ( 0.0803571 0.0463942 0.0328057), wk = 0.0023529 k( 202) = ( 0.0892857 0.0515491 0.0364507), wk = 0.0023529 k( 203) = ( 0.0982143 0.0567040 0.0400958), wk = 0.0023529 k( 204) = ( 0.1071429 0.0618590 0.0437409), wk = 0.0023529 k( 205) = ( 0.1160714 0.0670139 0.0473860), wk = 0.0023529 k( 206) = ( 0.1250000 0.0721688 0.0510310), wk = 0.0023529 k( 207) = ( 0.1339286 0.0773237 0.0546761), wk = 0.0023529 k( 208) = ( 0.1428571 0.0824786 0.0583212), wk = 0.0023529 k( 209) = ( 0.1517857 0.0876335 0.0619663), wk = 0.0023529 k( 210) = ( 0.1607143 0.0927884 0.0656113), wk = 0.0023529 k( 211) = ( 0.1696429 0.0979434 0.0692564), wk = 0.0023529 k( 212) = ( 0.1785714 0.1030983 0.0729015), wk = 0.0023529 k( 213) = ( 0.1875000 0.1082532 0.0765466), wk = 0.0023529 k( 214) = ( 0.1964286 0.1134081 0.0801916), wk = 0.0023529 k( 215) = ( 0.2053571 0.1185630 0.0838367), wk = 0.0023529 k( 216) = ( 0.2142857 0.1237179 0.0874818), wk = 0.0023529 k( 217) = ( 0.2232143 0.1288728 0.0911269), wk = 0.0023529 k( 218) = ( 0.2321429 0.1340277 0.0947719), wk = 0.0023529 k( 219) = ( 0.2410714 0.1391827 0.0984170), wk = 0.0023529 k( 220) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0023529 k( 221) = ( 0.2589286 0.1494925 0.1057071), wk = 0.0023529 k( 222) = ( 0.2678571 0.1546474 0.1093522), wk = 0.0023529 k( 223) = ( 0.2767857 0.1598023 0.1129973), wk = 0.0023529 k( 224) = ( 0.2857143 0.1649572 0.1166424), wk = 0.0023529 k( 225) = ( 0.2946429 0.1701121 0.1202874), wk = 0.0023529 k( 226) = ( 0.3035714 0.1752670 0.1239325), wk = 0.0023529 k( 227) = ( 0.3125000 0.1804220 0.1275776), wk = 0.0023529 k( 228) = ( 0.3214286 0.1855769 0.1312227), wk = 0.0023529 k( 229) = ( 0.3303571 0.1907318 0.1348677), wk = 0.0023529 k( 230) = ( 0.3392857 0.1958867 0.1385128), wk = 0.0023529 k( 231) = ( 0.3482143 0.2010416 0.1421579), wk = 0.0023529 k( 232) = ( 0.3571429 0.2061965 0.1458030), wk = 0.0023529 k( 233) = ( 0.3660714 0.2113514 0.1494480), wk = 0.0023529 k( 234) = ( 0.3750000 0.2165064 0.1530931), wk = 0.0023529 k( 235) = ( 0.3839286 0.2216613 0.1567382), wk = 0.0023529 k( 236) = ( 0.3928571 0.2268162 0.1603833), wk = 0.0023529 k( 237) = ( 0.4017857 0.2319711 0.1640283), wk = 0.0023529 k( 238) = ( 0.4107143 0.2371260 0.1676734), wk = 0.0023529 k( 239) = ( 0.4196429 0.2422809 0.1713185), wk = 0.0023529 k( 240) = ( 0.4285714 0.2474358 0.1749636), wk = 0.0023529 k( 241) = ( 0.4375000 0.2525907 0.1786086), wk = 0.0023529 k( 242) = ( 0.4464286 0.2577457 0.1822537), wk = 0.0023529 k( 243) = ( 0.4553571 0.2629006 0.1858988), wk = 0.0023529 k( 244) = ( 0.4642857 0.2680555 0.1895438), wk = 0.0023529 k( 245) = ( 0.4732143 0.2732104 0.1931889), wk = 0.0023529 k( 246) = ( 0.4821429 0.2783653 0.1968340), wk = 0.0023529 k( 247) = ( 0.4910714 0.2835202 0.2004791), wk = 0.0023529 k( 248) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0023529 k( 249) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0023529 k( 250) = ( 0.5031250 0.2796540 0.2092272), wk = 0.0023529 k( 251) = ( 0.5062500 0.2706329 0.2143304), wk = 0.0023529 k( 252) = ( 0.5093750 0.2616118 0.2194335), wk = 0.0023529 k( 253) = ( 0.5125000 0.2525907 0.2245366), wk = 0.0023529 k( 254) = ( 0.5156250 0.2435696 0.2296397), wk = 0.0023529 k( 255) = ( 0.5187500 0.2345485 0.2347428), wk = 0.0023529 k( 256) = ( 0.5218750 0.2255274 0.2398459), wk = 0.0023529 k( 257) = ( 0.5250000 0.2165064 0.2449490), wk = 0.0023529 k( 258) = ( 0.5281250 0.2074853 0.2500521), wk = 0.0023529 k( 259) = ( 0.5312500 0.1984642 0.2551552), wk = 0.0023529 k( 260) = ( 0.5343750 0.1894431 0.2602583), wk = 0.0023529 k( 261) = ( 0.5375000 0.1804220 0.2653614), wk = 0.0023529 k( 262) = ( 0.5406250 0.1714009 0.2704645), wk = 0.0023529 k( 263) = ( 0.5437500 0.1623798 0.2755676), wk = 0.0023529 k( 264) = ( 0.5468750 0.1533587 0.2806707), wk = 0.0023529 k( 265) = ( 0.5500000 0.1443376 0.2857738), wk = 0.0023529 k( 266) = ( 0.5531250 0.1353165 0.2908769), wk = 0.0023529 k( 267) = ( 0.5562500 0.1262954 0.2959800), wk = 0.0023529 k( 268) = ( 0.5593750 0.1172743 0.3010831), wk = 0.0023529 k( 269) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0023529 k( 270) = ( 0.5656250 0.0992321 0.3112893), wk = 0.0023529 k( 271) = ( 0.5687500 0.0902110 0.3163924), wk = 0.0023529 k( 272) = ( 0.5718750 0.0811899 0.3214955), wk = 0.0023529 k( 273) = ( 0.5750000 0.0721688 0.3265986), wk = 0.0023529 k( 274) = ( 0.5781250 0.0631477 0.3317017), wk = 0.0023529 k( 275) = ( 0.5812500 0.0541266 0.3368048), wk = 0.0023529 k( 276) = ( 0.5843750 0.0451055 0.3419079), wk = 0.0023529 k( 277) = ( 0.5875000 0.0360844 0.3470110), wk = 0.0023529 k( 278) = ( 0.5906250 0.0270633 0.3521142), wk = 0.0023529 k( 279) = ( 0.5937500 0.0180422 0.3572173), wk = 0.0023529 k( 280) = ( 0.5968750 0.0090211 0.3623204), wk = 0.0023529 k( 281) = ( 0.6000000 -0.0000000 0.3674235), wk = 0.0023529 k( 282) = ( 0.6031250 -0.0090211 0.3725266), wk = 0.0023529 k( 283) = ( 0.6062500 -0.0180422 0.3776297), wk = 0.0023529 k( 284) = ( 0.6093750 -0.0270633 0.3827328), wk = 0.0023529 k( 285) = ( 0.6125000 -0.0360844 0.3878359), wk = 0.0023529 k( 286) = ( 0.6156250 -0.0451055 0.3929390), wk = 0.0023529 k( 287) = ( 0.6187500 -0.0541266 0.3980421), wk = 0.0023529 k( 288) = ( 0.6218750 -0.0631477 0.4031452), wk = 0.0023529 k( 289) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0023529 k( 290) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0023529 k( 291) = ( 0.6195652 -0.0690310 0.4171232), wk = 0.0023529 k( 292) = ( 0.6141304 -0.0658932 0.4259982), wk = 0.0023529 k( 293) = ( 0.6086957 -0.0627555 0.4348732), wk = 0.0023529 k( 294) = ( 0.6032609 -0.0596177 0.4437481), wk = 0.0023529 k( 295) = ( 0.5978261 -0.0564799 0.4526231), wk = 0.0023529 k( 296) = ( 0.5923913 -0.0533421 0.4614981), wk = 0.0023529 k( 297) = ( 0.5869565 -0.0502044 0.4703730), wk = 0.0023529 k( 298) = ( 0.5815217 -0.0470666 0.4792480), wk = 0.0023529 k( 299) = ( 0.5760870 -0.0439288 0.4881230), wk = 0.0023529 k( 300) = ( 0.5706522 -0.0407910 0.4969979), wk = 0.0023529 k( 301) = ( 0.5652174 -0.0376533 0.5058729), wk = 0.0023529 k( 302) = ( 0.5597826 -0.0345155 0.5147478), wk = 0.0023529 k( 303) = ( 0.5543478 -0.0313777 0.5236228), wk = 0.0023529 k( 304) = ( 0.5489130 -0.0282400 0.5324978), wk = 0.0023529 k( 305) = ( 0.5434783 -0.0251022 0.5413727), wk = 0.0023529 k( 306) = ( 0.5380435 -0.0219644 0.5502477), wk = 0.0023529 k( 307) = ( 0.5326087 -0.0188266 0.5591227), wk = 0.0023529 k( 308) = ( 0.5271739 -0.0156889 0.5679976), wk = 0.0023529 k( 309) = ( 0.5217391 -0.0125511 0.5768726), wk = 0.0023529 k( 310) = ( 0.5163043 -0.0094133 0.5857475), wk = 0.0023529 k( 311) = ( 0.5108696 -0.0062755 0.5946225), wk = 0.0023529 k( 312) = ( 0.5054348 -0.0031378 0.6034975), wk = 0.0023529 k( 313) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0023529 k( 314) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0023529 k( 315) = ( 0.5000000 0.0062755 0.6034975), wk = 0.0023529 k( 316) = ( 0.5000000 0.0125511 0.5946225), wk = 0.0023529 k( 317) = ( 0.5000000 0.0188266 0.5857475), wk = 0.0023529 k( 318) = ( 0.5000000 0.0251022 0.5768726), wk = 0.0023529 k( 319) = ( 0.5000000 0.0313777 0.5679976), wk = 0.0023529 k( 320) = ( 0.5000000 0.0376533 0.5591227), wk = 0.0023529 k( 321) = ( 0.5000000 0.0439288 0.5502477), wk = 0.0023529 k( 322) = ( 0.5000000 0.0502044 0.5413727), wk = 0.0023529 k( 323) = ( 0.5000000 0.0564799 0.5324978), wk = 0.0023529 k( 324) = ( 0.5000000 0.0627555 0.5236228), wk = 0.0023529 k( 325) = ( 0.5000000 0.0690310 0.5147478), wk = 0.0023529 k( 326) = ( 0.5000000 0.0753066 0.5058729), wk = 0.0023529 k( 327) = ( 0.5000000 0.0815821 0.4969979), wk = 0.0023529 k( 328) = ( 0.5000000 0.0878577 0.4881230), wk = 0.0023529 k( 329) = ( 0.5000000 0.0941332 0.4792480), wk = 0.0023529 k( 330) = ( 0.5000000 0.1004087 0.4703730), wk = 0.0023529 k( 331) = ( 0.5000000 0.1066843 0.4614981), wk = 0.0023529 k( 332) = ( 0.5000000 0.1129598 0.4526231), wk = 0.0023529 k( 333) = ( 0.5000000 0.1192354 0.4437481), wk = 0.0023529 k( 334) = ( 0.5000000 0.1255109 0.4348732), wk = 0.0023529 k( 335) = ( 0.5000000 0.1317865 0.4259982), wk = 0.0023529 k( 336) = ( 0.5000000 0.1380620 0.4171232), wk = 0.0023529 k( 337) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0023529 k( 338) = ( 0.5000000 0.1506131 0.3993733), wk = 0.0023529 k( 339) = ( 0.5000000 0.1568887 0.3904984), wk = 0.0023529 k( 340) = ( 0.5000000 0.1631642 0.3816234), wk = 0.0023529 k( 341) = ( 0.5000000 0.1694398 0.3727484), wk = 0.0023529 k( 342) = ( 0.5000000 0.1757153 0.3638735), wk = 0.0023529 k( 343) = ( 0.5000000 0.1819909 0.3549985), wk = 0.0023529 k( 344) = ( 0.5000000 0.1882664 0.3461235), wk = 0.0023529 k( 345) = ( 0.5000000 0.1945419 0.3372486), wk = 0.0023529 k( 346) = ( 0.5000000 0.2008175 0.3283736), wk = 0.0023529 k( 347) = ( 0.5000000 0.2070930 0.3194987), wk = 0.0023529 k( 348) = ( 0.5000000 0.2133686 0.3106237), wk = 0.0023529 k( 349) = ( 0.5000000 0.2196441 0.3017487), wk = 0.0023529 k( 350) = ( 0.5000000 0.2259197 0.2928738), wk = 0.0023529 k( 351) = ( 0.5000000 0.2321952 0.2839988), wk = 0.0023529 k( 352) = ( 0.5000000 0.2384708 0.2751238), wk = 0.0023529 k( 353) = ( 0.5000000 0.2447463 0.2662489), wk = 0.0023529 k( 354) = ( 0.5000000 0.2510219 0.2573739), wk = 0.0023529 k( 355) = ( 0.5000000 0.2572974 0.2484990), wk = 0.0023529 k( 356) = ( 0.5000000 0.2635729 0.2396240), wk = 0.0023529 k( 357) = ( 0.5000000 0.2698485 0.2307490), wk = 0.0023529 k( 358) = ( 0.5000000 0.2761240 0.2218741), wk = 0.0023529 k( 359) = ( 0.5000000 0.2823996 0.2129991), wk = 0.0023529 k( 360) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0023529 k( 361) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0023529 k( 362) = ( 0.4968750 0.2868709 0.2143304), wk = 0.0023529 k( 363) = ( 0.4937500 0.2850667 0.2245366), wk = 0.0023529 k( 364) = ( 0.4906250 0.2832625 0.2347428), wk = 0.0023529 k( 365) = ( 0.4875000 0.2814583 0.2449490), wk = 0.0023529 k( 366) = ( 0.4843750 0.2796540 0.2551552), wk = 0.0023529 k( 367) = ( 0.4812500 0.2778498 0.2653614), wk = 0.0023529 k( 368) = ( 0.4781250 0.2760456 0.2755676), wk = 0.0023529 k( 369) = ( 0.4750000 0.2742414 0.2857738), wk = 0.0023529 k( 370) = ( 0.4718750 0.2724372 0.2959800), wk = 0.0023529 k( 371) = ( 0.4687500 0.2706329 0.3061862), wk = 0.0023529 k( 372) = ( 0.4656250 0.2688287 0.3163924), wk = 0.0023529 k( 373) = ( 0.4625000 0.2670245 0.3265986), wk = 0.0023529 k( 374) = ( 0.4593750 0.2652203 0.3368048), wk = 0.0023529 k( 375) = ( 0.4562500 0.2634161 0.3470110), wk = 0.0023529 k( 376) = ( 0.4531250 0.2616118 0.3572173), wk = 0.0023529 k( 377) = ( 0.4500000 0.2598076 0.3674235), wk = 0.0023529 k( 378) = ( 0.4468750 0.2580034 0.3776297), wk = 0.0023529 k( 379) = ( 0.4437500 0.2561992 0.3878359), wk = 0.0023529 k( 380) = ( 0.4406250 0.2543950 0.3980421), wk = 0.0023529 k( 381) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0023529 k( 382) = ( 0.4343750 0.2507865 0.4184545), wk = 0.0023529 k( 383) = ( 0.4312500 0.2489823 0.4286607), wk = 0.0023529 k( 384) = ( 0.4281250 0.2471781 0.4388669), wk = 0.0023529 k( 385) = ( 0.4250000 0.2453739 0.4490731), wk = 0.0023529 k( 386) = ( 0.4218750 0.2435696 0.4592793), wk = 0.0023529 k( 387) = ( 0.4187500 0.2417654 0.4694855), wk = 0.0023529 k( 388) = ( 0.4156250 0.2399612 0.4796917), wk = 0.0023529 k( 389) = ( 0.4125000 0.2381570 0.4898979), wk = 0.0023529 k( 390) = ( 0.4093750 0.2363528 0.5001042), wk = 0.0023529 k( 391) = ( 0.4062500 0.2345485 0.5103104), wk = 0.0023529 k( 392) = ( 0.4031250 0.2327443 0.5205166), wk = 0.0023529 k( 393) = ( 0.4000000 0.2309401 0.5307228), wk = 0.0023529 k( 394) = ( 0.3968750 0.2291359 0.5409290), wk = 0.0023529 k( 395) = ( 0.3937500 0.2273317 0.5511352), wk = 0.0023529 k( 396) = ( 0.3906250 0.2255274 0.5613414), wk = 0.0023529 k( 397) = ( 0.3875000 0.2237232 0.5715476), wk = 0.0023529 k( 398) = ( 0.3843750 0.2219190 0.5817538), wk = 0.0023529 k( 399) = ( 0.3812500 0.2201148 0.5919600), wk = 0.0023529 k( 400) = ( 0.3781250 0.2183106 0.6021662), wk = 0.0023529 k( 401) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0023529 k( 402) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0023529 k( 403) = ( 0.6195652 -0.0815821 0.4082483), wk = 0.0023529 k( 404) = ( 0.6141304 -0.0909954 0.4082483), wk = 0.0023529 k( 405) = ( 0.6086957 -0.1004087 0.4082483), wk = 0.0023529 k( 406) = ( 0.6032609 -0.1098221 0.4082483), wk = 0.0023529 k( 407) = ( 0.5978261 -0.1192354 0.4082483), wk = 0.0023529 k( 408) = ( 0.5923913 -0.1286487 0.4082483), wk = 0.0023529 k( 409) = ( 0.5869565 -0.1380620 0.4082483), wk = 0.0023529 k( 410) = ( 0.5815217 -0.1474753 0.4082483), wk = 0.0023529 k( 411) = ( 0.5760870 -0.1568887 0.4082483), wk = 0.0023529 k( 412) = ( 0.5706522 -0.1663020 0.4082483), wk = 0.0023529 k( 413) = ( 0.5652174 -0.1757153 0.4082483), wk = 0.0023529 k( 414) = ( 0.5597826 -0.1851286 0.4082483), wk = 0.0023529 k( 415) = ( 0.5543478 -0.1945419 0.4082483), wk = 0.0023529 k( 416) = ( 0.5489130 -0.2039553 0.4082483), wk = 0.0023529 k( 417) = ( 0.5434783 -0.2133686 0.4082483), wk = 0.0023529 k( 418) = ( 0.5380435 -0.2227819 0.4082483), wk = 0.0023529 k( 419) = ( 0.5326087 -0.2321952 0.4082483), wk = 0.0023529 k( 420) = ( 0.5271739 -0.2416085 0.4082483), wk = 0.0023529 k( 421) = ( 0.5217391 -0.2510219 0.4082483), wk = 0.0023529 k( 422) = ( 0.5163043 -0.2604352 0.4082483), wk = 0.0023529 k( 423) = ( 0.5108696 -0.2698485 0.4082483), wk = 0.0023529 k( 424) = ( 0.5054348 -0.2792618 0.4082483), wk = 0.0023529 k( 425) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0023529 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023529 k( 2) = ( 0.0078125 0.0000000 0.0078125), wk = 0.0023529 k( 3) = ( 0.0156250 0.0000000 0.0156250), wk = 0.0023529 k( 4) = ( 0.0234375 -0.0000000 0.0234375), wk = 0.0023529 k( 5) = ( 0.0312500 0.0000000 0.0312500), wk = 0.0023529 k( 6) = ( 0.0390625 -0.0000000 0.0390625), wk = 0.0023529 k( 7) = ( 0.0468750 -0.0000000 0.0468750), wk = 0.0023529 k( 8) = ( 0.0546875 -0.0000000 0.0546875), wk = 0.0023529 k( 9) = ( 0.0625000 0.0000000 0.0625000), wk = 0.0023529 k( 10) = ( 0.0703125 -0.0000000 0.0703125), wk = 0.0023529 k( 11) = ( 0.0781250 -0.0000000 0.0781250), wk = 0.0023529 k( 12) = ( 0.0859375 -0.0000000 0.0859375), wk = 0.0023529 k( 13) = ( 0.0937500 -0.0000000 0.0937500), wk = 0.0023529 k( 14) = ( 0.1015625 -0.0000000 0.1015625), wk = 0.0023529 k( 15) = ( 0.1093750 -0.0000000 0.1093750), wk = 0.0023529 k( 16) = ( 0.1171875 -0.0000000 0.1171875), wk = 0.0023529 k( 17) = ( 0.1250000 0.0000000 0.1250000), wk = 0.0023529 k( 18) = ( 0.1328125 -0.0000000 0.1328125), wk = 0.0023529 k( 19) = ( 0.1406250 -0.0000000 0.1406250), wk = 0.0023529 k( 20) = ( 0.1484375 -0.0000000 0.1484375), wk = 0.0023529 k( 21) = ( 0.1562500 -0.0000000 0.1562500), wk = 0.0023529 k( 22) = ( 0.1640625 -0.0000000 0.1640625), wk = 0.0023529 k( 23) = ( 0.1718750 -0.0000000 0.1718750), wk = 0.0023529 k( 24) = ( 0.1796875 -0.0000000 0.1796875), wk = 0.0023529 k( 25) = ( 0.1875000 -0.0000000 0.1875000), wk = 0.0023529 k( 26) = ( 0.1953125 -0.0000000 0.1953125), wk = 0.0023529 k( 27) = ( 0.2031250 -0.0000000 0.2031250), wk = 0.0023529 k( 28) = ( 0.2109375 -0.0000000 0.2109375), wk = 0.0023529 k( 29) = ( 0.2187500 -0.0000000 0.2187500), wk = 0.0023529 k( 30) = ( 0.2265625 -0.0000000 0.2265625), wk = 0.0023529 k( 31) = ( 0.2343750 -0.0000000 0.2343750), wk = 0.0023529 k( 32) = ( 0.2421875 -0.0000000 0.2421875), wk = 0.0023529 k( 33) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0023529 k( 34) = ( 0.2578125 -0.0000000 0.2578125), wk = 0.0023529 k( 35) = ( 0.2656250 -0.0000000 0.2656250), wk = 0.0023529 k( 36) = ( 0.2734375 -0.0000000 0.2734375), wk = 0.0023529 k( 37) = ( 0.2812500 -0.0000000 0.2812500), wk = 0.0023529 k( 38) = ( 0.2890625 -0.0000000 0.2890625), wk = 0.0023529 k( 39) = ( 0.2968750 -0.0000000 0.2968750), wk = 0.0023529 k( 40) = ( 0.3046875 -0.0000000 0.3046875), wk = 0.0023529 k( 41) = ( 0.3125000 -0.0000000 0.3125000), wk = 0.0023529 k( 42) = ( 0.3203125 -0.0000000 0.3203125), wk = 0.0023529 k( 43) = ( 0.3281250 -0.0000000 0.3281250), wk = 0.0023529 k( 44) = ( 0.3359375 -0.0000000 0.3359375), wk = 0.0023529 k( 45) = ( 0.3437500 -0.0000000 0.3437500), wk = 0.0023529 k( 46) = ( 0.3515625 -0.0000000 0.3515625), wk = 0.0023529 k( 47) = ( 0.3593750 -0.0000000 0.3593750), wk = 0.0023529 k( 48) = ( 0.3671875 -0.0000000 0.3671875), wk = 0.0023529 k( 49) = ( 0.3750000 -0.0000000 0.3750000), wk = 0.0023529 k( 50) = ( 0.3828125 -0.0000000 0.3828125), wk = 0.0023529 k( 51) = ( 0.3906250 -0.0000000 0.3906250), wk = 0.0023529 k( 52) = ( 0.3984375 -0.0000000 0.3984375), wk = 0.0023529 k( 53) = ( 0.4062500 -0.0000000 0.4062500), wk = 0.0023529 k( 54) = ( 0.4140625 -0.0000000 0.4140625), wk = 0.0023529 k( 55) = ( 0.4218750 -0.0000000 0.4218750), wk = 0.0023529 k( 56) = ( 0.4296875 -0.0000000 0.4296875), wk = 0.0023529 k( 57) = ( 0.4375000 -0.0000000 0.4375000), wk = 0.0023529 k( 58) = ( 0.4453125 -0.0000000 0.4453125), wk = 0.0023529 k( 59) = ( 0.4531250 -0.0000000 0.4531250), wk = 0.0023529 k( 60) = ( 0.4609375 -0.0000000 0.4609375), wk = 0.0023529 k( 61) = ( 0.4687500 -0.0000000 0.4687500), wk = 0.0023529 k( 62) = ( 0.4765625 -0.0000000 0.4765625), wk = 0.0023529 k( 63) = ( 0.4843750 -0.0000000 0.4843750), wk = 0.0023529 k( 64) = ( 0.4921875 -0.0000000 0.4921875), wk = 0.0023529 k( 65) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0023529 k( 66) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0023529 k( 67) = ( 0.5000000 0.0078125 0.5078125), wk = 0.0023529 k( 68) = ( 0.5000000 0.0156250 0.5156250), wk = 0.0023529 k( 69) = ( 0.5000000 0.0234375 0.5234375), wk = 0.0023529 k( 70) = ( 0.5000000 0.0312500 0.5312500), wk = 0.0023529 k( 71) = ( 0.5000000 0.0390625 0.5390625), wk = 0.0023529 k( 72) = ( 0.5000000 0.0468750 0.5468750), wk = 0.0023529 k( 73) = ( 0.5000000 0.0546875 0.5546875), wk = 0.0023529 k( 74) = ( 0.5000000 0.0625000 0.5625000), wk = 0.0023529 k( 75) = ( 0.5000000 0.0703125 0.5703125), wk = 0.0023529 k( 76) = ( 0.5000000 0.0781250 0.5781250), wk = 0.0023529 k( 77) = ( 0.5000000 0.0859375 0.5859375), wk = 0.0023529 k( 78) = ( 0.5000000 0.0937500 0.5937500), wk = 0.0023529 k( 79) = ( 0.5000000 0.1015625 0.6015625), wk = 0.0023529 k( 80) = ( 0.5000000 0.1093750 0.6093750), wk = 0.0023529 k( 81) = ( 0.5000000 0.1171875 0.6171875), wk = 0.0023529 k( 82) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0023529 k( 83) = ( 0.5000000 0.1328125 0.6328125), wk = 0.0023529 k( 84) = ( 0.5000000 0.1406250 0.6406250), wk = 0.0023529 k( 85) = ( 0.5000000 0.1484375 0.6484375), wk = 0.0023529 k( 86) = ( 0.5000000 0.1562500 0.6562500), wk = 0.0023529 k( 87) = ( 0.5000000 0.1640625 0.6640625), wk = 0.0023529 k( 88) = ( 0.5000000 0.1718750 0.6718750), wk = 0.0023529 k( 89) = ( 0.5000000 0.1796875 0.6796875), wk = 0.0023529 k( 90) = ( 0.5000000 0.1875000 0.6875000), wk = 0.0023529 k( 91) = ( 0.5000000 0.1953125 0.6953125), wk = 0.0023529 k( 92) = ( 0.5000000 0.2031250 0.7031250), wk = 0.0023529 k( 93) = ( 0.5000000 0.2109375 0.7109375), wk = 0.0023529 k( 94) = ( 0.5000000 0.2187500 0.7187500), wk = 0.0023529 k( 95) = ( 0.5000000 0.2265625 0.7265625), wk = 0.0023529 k( 96) = ( 0.5000000 0.2343750 0.7343750), wk = 0.0023529 k( 97) = ( 0.5000000 0.2421875 0.7421875), wk = 0.0023529 k( 98) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0023529 k( 99) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0023529 k( 100) = ( 0.4945652 0.2554348 0.7500000), wk = 0.0023529 k( 101) = ( 0.4891304 0.2608696 0.7500000), wk = 0.0023529 k( 102) = ( 0.4836956 0.2663044 0.7500000), wk = 0.0023529 k( 103) = ( 0.4782609 0.2717391 0.7500000), wk = 0.0023529 k( 104) = ( 0.4728261 0.2771739 0.7500000), wk = 0.0023529 k( 105) = ( 0.4673913 0.2826087 0.7500000), wk = 0.0023529 k( 106) = ( 0.4619565 0.2880435 0.7500000), wk = 0.0023529 k( 107) = ( 0.4565217 0.2934783 0.7500000), wk = 0.0023529 k( 108) = ( 0.4510870 0.2989130 0.7500000), wk = 0.0023529 k( 109) = ( 0.4456522 0.3043478 0.7500000), wk = 0.0023529 k( 110) = ( 0.4402174 0.3097826 0.7500000), wk = 0.0023529 k( 111) = ( 0.4347826 0.3152174 0.7500000), wk = 0.0023529 k( 112) = ( 0.4293478 0.3206522 0.7500000), wk = 0.0023529 k( 113) = ( 0.4239130 0.3260870 0.7500000), wk = 0.0023529 k( 114) = ( 0.4184783 0.3315217 0.7500000), wk = 0.0023529 k( 115) = ( 0.4130435 0.3369565 0.7500000), wk = 0.0023529 k( 116) = ( 0.4076087 0.3423913 0.7500000), wk = 0.0023529 k( 117) = ( 0.4021739 0.3478261 0.7500000), wk = 0.0023529 k( 118) = ( 0.3967391 0.3532609 0.7500000), wk = 0.0023529 k( 119) = ( 0.3913044 0.3586956 0.7500000), wk = 0.0023529 k( 120) = ( 0.3858696 0.3641304 0.7500000), wk = 0.0023529 k( 121) = ( 0.3804348 0.3695652 0.7500000), wk = 0.0023529 k( 122) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0023529 k( 123) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0023529 k( 124) = ( 0.3694853 0.3694853 0.7389706), wk = 0.0023529 k( 125) = ( 0.3639706 0.3639706 0.7279412), wk = 0.0023529 k( 126) = ( 0.3584559 0.3584559 0.7169118), wk = 0.0023529 k( 127) = ( 0.3529412 0.3529412 0.7058824), wk = 0.0023529 k( 128) = ( 0.3474265 0.3474265 0.6948529), wk = 0.0023529 k( 129) = ( 0.3419118 0.3419118 0.6838235), wk = 0.0023529 k( 130) = ( 0.3363971 0.3363971 0.6727941), wk = 0.0023529 k( 131) = ( 0.3308823 0.3308824 0.6617647), wk = 0.0023529 k( 132) = ( 0.3253677 0.3253677 0.6507353), wk = 0.0023529 k( 133) = ( 0.3198529 0.3198529 0.6397059), wk = 0.0023529 k( 134) = ( 0.3143382 0.3143382 0.6286765), wk = 0.0023529 k( 135) = ( 0.3088235 0.3088235 0.6176471), wk = 0.0023529 k( 136) = ( 0.3033088 0.3033088 0.6066177), wk = 0.0023529 k( 137) = ( 0.2977941 0.2977941 0.5955882), wk = 0.0023529 k( 138) = ( 0.2922794 0.2922794 0.5845588), wk = 0.0023529 k( 139) = ( 0.2867647 0.2867647 0.5735294), wk = 0.0023529 k( 140) = ( 0.2812500 0.2812500 0.5625000), wk = 0.0023529 k( 141) = ( 0.2757353 0.2757353 0.5514706), wk = 0.0023529 k( 142) = ( 0.2702206 0.2702206 0.5404412), wk = 0.0023529 k( 143) = ( 0.2647059 0.2647059 0.5294118), wk = 0.0023529 k( 144) = ( 0.2591912 0.2591912 0.5183823), wk = 0.0023529 k( 145) = ( 0.2536765 0.2536765 0.5073529), wk = 0.0023529 k( 146) = ( 0.2481618 0.2481618 0.4963235), wk = 0.0023529 k( 147) = ( 0.2426471 0.2426471 0.4852941), wk = 0.0023529 k( 148) = ( 0.2371323 0.2371324 0.4742647), wk = 0.0023529 k( 149) = ( 0.2316177 0.2316177 0.4632353), wk = 0.0023529 k( 150) = ( 0.2261029 0.2261029 0.4522059), wk = 0.0023529 k( 151) = ( 0.2205882 0.2205882 0.4411765), wk = 0.0023529 k( 152) = ( 0.2150735 0.2150735 0.4301471), wk = 0.0023529 k( 153) = ( 0.2095588 0.2095588 0.4191177), wk = 0.0023529 k( 154) = ( 0.2040441 0.2040441 0.4080882), wk = 0.0023529 k( 155) = ( 0.1985294 0.1985294 0.3970588), wk = 0.0023529 k( 156) = ( 0.1930147 0.1930147 0.3860294), wk = 0.0023529 k( 157) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0023529 k( 158) = ( 0.1819853 0.1819853 0.3639706), wk = 0.0023529 k( 159) = ( 0.1764706 0.1764706 0.3529412), wk = 0.0023529 k( 160) = ( 0.1709559 0.1709559 0.3419118), wk = 0.0023529 k( 161) = ( 0.1654412 0.1654412 0.3308824), wk = 0.0023529 k( 162) = ( 0.1599265 0.1599265 0.3198529), wk = 0.0023529 k( 163) = ( 0.1544118 0.1544118 0.3088235), wk = 0.0023529 k( 164) = ( 0.1488971 0.1488971 0.2977941), wk = 0.0023529 k( 165) = ( 0.1433823 0.1433824 0.2867647), wk = 0.0023529 k( 166) = ( 0.1378677 0.1378677 0.2757353), wk = 0.0023529 k( 167) = ( 0.1323529 0.1323529 0.2647059), wk = 0.0023529 k( 168) = ( 0.1268382 0.1268382 0.2536765), wk = 0.0023529 k( 169) = ( 0.1213235 0.1213235 0.2426471), wk = 0.0023529 k( 170) = ( 0.1158088 0.1158088 0.2316177), wk = 0.0023529 k( 171) = ( 0.1102941 0.1102941 0.2205882), wk = 0.0023529 k( 172) = ( 0.1047794 0.1047794 0.2095588), wk = 0.0023529 k( 173) = ( 0.0992647 0.0992647 0.1985294), wk = 0.0023529 k( 174) = ( 0.0937500 0.0937500 0.1875000), wk = 0.0023529 k( 175) = ( 0.0882353 0.0882353 0.1764706), wk = 0.0023529 k( 176) = ( 0.0827206 0.0827206 0.1654412), wk = 0.0023529 k( 177) = ( 0.0772059 0.0772059 0.1544118), wk = 0.0023529 k( 178) = ( 0.0716912 0.0716912 0.1433823), wk = 0.0023529 k( 179) = ( 0.0661765 0.0661765 0.1323529), wk = 0.0023529 k( 180) = ( 0.0606618 0.0606618 0.1213235), wk = 0.0023529 k( 181) = ( 0.0551471 0.0551471 0.1102941), wk = 0.0023529 k( 182) = ( 0.0496323 0.0496324 0.0992647), wk = 0.0023529 k( 183) = ( 0.0441177 0.0441177 0.0882353), wk = 0.0023529 k( 184) = ( 0.0386029 0.0386029 0.0772059), wk = 0.0023529 k( 185) = ( 0.0330882 0.0330882 0.0661765), wk = 0.0023529 k( 186) = ( 0.0275735 0.0275735 0.0551471), wk = 0.0023529 k( 187) = ( 0.0220588 0.0220588 0.0441177), wk = 0.0023529 k( 188) = ( 0.0165441 0.0165441 0.0330882), wk = 0.0023529 k( 189) = ( 0.0110294 0.0110294 0.0220588), wk = 0.0023529 k( 190) = ( 0.0055147 0.0055147 0.0110294), wk = 0.0023529 k( 191) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023529 k( 192) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023529 k( 193) = ( 0.0089286 0.0089286 0.0089286), wk = 0.0023529 k( 194) = ( 0.0178571 0.0178571 0.0178571), wk = 0.0023529 k( 195) = ( 0.0267857 0.0267857 0.0267857), wk = 0.0023529 k( 196) = ( 0.0357143 0.0357143 0.0357143), wk = 0.0023529 k( 197) = ( 0.0446429 0.0446429 0.0446429), wk = 0.0023529 k( 198) = ( 0.0535714 0.0535714 0.0535714), wk = 0.0023529 k( 199) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0023529 k( 200) = ( 0.0714286 0.0714286 0.0714286), wk = 0.0023529 k( 201) = ( 0.0803571 0.0803571 0.0803571), wk = 0.0023529 k( 202) = ( 0.0892857 0.0892857 0.0892857), wk = 0.0023529 k( 203) = ( 0.0982143 0.0982143 0.0982143), wk = 0.0023529 k( 204) = ( 0.1071429 0.1071429 0.1071429), wk = 0.0023529 k( 205) = ( 0.1160714 0.1160714 0.1160714), wk = 0.0023529 k( 206) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0023529 k( 207) = ( 0.1339286 0.1339286 0.1339286), wk = 0.0023529 k( 208) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0023529 k( 209) = ( 0.1517857 0.1517857 0.1517857), wk = 0.0023529 k( 210) = ( 0.1607143 0.1607143 0.1607143), wk = 0.0023529 k( 211) = ( 0.1696429 0.1696429 0.1696429), wk = 0.0023529 k( 212) = ( 0.1785714 0.1785714 0.1785714), wk = 0.0023529 k( 213) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0023529 k( 214) = ( 0.1964286 0.1964286 0.1964286), wk = 0.0023529 k( 215) = ( 0.2053571 0.2053571 0.2053571), wk = 0.0023529 k( 216) = ( 0.2142857 0.2142857 0.2142857), wk = 0.0023529 k( 217) = ( 0.2232143 0.2232143 0.2232143), wk = 0.0023529 k( 218) = ( 0.2321429 0.2321429 0.2321429), wk = 0.0023529 k( 219) = ( 0.2410714 0.2410714 0.2410714), wk = 0.0023529 k( 220) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0023529 k( 221) = ( 0.2589286 0.2589286 0.2589286), wk = 0.0023529 k( 222) = ( 0.2678571 0.2678571 0.2678571), wk = 0.0023529 k( 223) = ( 0.2767857 0.2767857 0.2767857), wk = 0.0023529 k( 224) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0023529 k( 225) = ( 0.2946429 0.2946429 0.2946429), wk = 0.0023529 k( 226) = ( 0.3035714 0.3035714 0.3035714), wk = 0.0023529 k( 227) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0023529 k( 228) = ( 0.3214286 0.3214286 0.3214286), wk = 0.0023529 k( 229) = ( 0.3303571 0.3303571 0.3303571), wk = 0.0023529 k( 230) = ( 0.3392857 0.3392857 0.3392857), wk = 0.0023529 k( 231) = ( 0.3482143 0.3482143 0.3482143), wk = 0.0023529 k( 232) = ( 0.3571429 0.3571429 0.3571429), wk = 0.0023529 k( 233) = ( 0.3660714 0.3660714 0.3660714), wk = 0.0023529 k( 234) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0023529 k( 235) = ( 0.3839286 0.3839286 0.3839286), wk = 0.0023529 k( 236) = ( 0.3928571 0.3928571 0.3928571), wk = 0.0023529 k( 237) = ( 0.4017857 0.4017857 0.4017857), wk = 0.0023529 k( 238) = ( 0.4107143 0.4107143 0.4107143), wk = 0.0023529 k( 239) = ( 0.4196429 0.4196429 0.4196429), wk = 0.0023529 k( 240) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0023529 k( 241) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0023529 k( 242) = ( 0.4464286 0.4464286 0.4464286), wk = 0.0023529 k( 243) = ( 0.4553571 0.4553571 0.4553571), wk = 0.0023529 k( 244) = ( 0.4642857 0.4642857 0.4642857), wk = 0.0023529 k( 245) = ( 0.4732143 0.4732143 0.4732143), wk = 0.0023529 k( 246) = ( 0.4821429 0.4821429 0.4821429), wk = 0.0023529 k( 247) = ( 0.4910714 0.4910714 0.4910714), wk = 0.0023529 k( 248) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0023529 k( 249) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0023529 k( 250) = ( 0.5031250 0.4937500 0.5031250), wk = 0.0023529 k( 251) = ( 0.5062500 0.4875000 0.5062500), wk = 0.0023529 k( 252) = ( 0.5093750 0.4812500 0.5093750), wk = 0.0023529 k( 253) = ( 0.5125000 0.4750000 0.5125000), wk = 0.0023529 k( 254) = ( 0.5156250 0.4687500 0.5156250), wk = 0.0023529 k( 255) = ( 0.5187500 0.4625000 0.5187500), wk = 0.0023529 k( 256) = ( 0.5218750 0.4562500 0.5218750), wk = 0.0023529 k( 257) = ( 0.5250000 0.4500000 0.5250000), wk = 0.0023529 k( 258) = ( 0.5281250 0.4437500 0.5281250), wk = 0.0023529 k( 259) = ( 0.5312500 0.4375000 0.5312500), wk = 0.0023529 k( 260) = ( 0.5343750 0.4312500 0.5343750), wk = 0.0023529 k( 261) = ( 0.5375000 0.4250000 0.5375000), wk = 0.0023529 k( 262) = ( 0.5406250 0.4187500 0.5406250), wk = 0.0023529 k( 263) = ( 0.5437500 0.4125000 0.5437500), wk = 0.0023529 k( 264) = ( 0.5468750 0.4062500 0.5468750), wk = 0.0023529 k( 265) = ( 0.5500000 0.4000000 0.5500000), wk = 0.0023529 k( 266) = ( 0.5531250 0.3937500 0.5531250), wk = 0.0023529 k( 267) = ( 0.5562500 0.3875000 0.5562500), wk = 0.0023529 k( 268) = ( 0.5593750 0.3812500 0.5593750), wk = 0.0023529 k( 269) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0023529 k( 270) = ( 0.5656250 0.3687500 0.5656250), wk = 0.0023529 k( 271) = ( 0.5687500 0.3625000 0.5687500), wk = 0.0023529 k( 272) = ( 0.5718750 0.3562500 0.5718750), wk = 0.0023529 k( 273) = ( 0.5750000 0.3500000 0.5750000), wk = 0.0023529 k( 274) = ( 0.5781250 0.3437500 0.5781250), wk = 0.0023529 k( 275) = ( 0.5812500 0.3375000 0.5812500), wk = 0.0023529 k( 276) = ( 0.5843750 0.3312500 0.5843750), wk = 0.0023529 k( 277) = ( 0.5875000 0.3250000 0.5875000), wk = 0.0023529 k( 278) = ( 0.5906250 0.3187500 0.5906250), wk = 0.0023529 k( 279) = ( 0.5937500 0.3125000 0.5937500), wk = 0.0023529 k( 280) = ( 0.5968750 0.3062500 0.5968750), wk = 0.0023529 k( 281) = ( 0.6000000 0.3000000 0.6000000), wk = 0.0023529 k( 282) = ( 0.6031250 0.2937500 0.6031250), wk = 0.0023529 k( 283) = ( 0.6062500 0.2875000 0.6062500), wk = 0.0023529 k( 284) = ( 0.6093750 0.2812500 0.6093750), wk = 0.0023529 k( 285) = ( 0.6125000 0.2750000 0.6125000), wk = 0.0023529 k( 286) = ( 0.6156250 0.2687500 0.6156250), wk = 0.0023529 k( 287) = ( 0.6187500 0.2625000 0.6187500), wk = 0.0023529 k( 288) = ( 0.6218750 0.2562500 0.6218750), wk = 0.0023529 k( 289) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0023529 k( 290) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0023529 k( 291) = ( 0.6195652 0.2500000 0.6304348), wk = 0.0023529 k( 292) = ( 0.6141304 0.2500000 0.6358696), wk = 0.0023529 k( 293) = ( 0.6086957 0.2500000 0.6413044), wk = 0.0023529 k( 294) = ( 0.6032609 0.2500000 0.6467391), wk = 0.0023529 k( 295) = ( 0.5978261 0.2500000 0.6521739), wk = 0.0023529 k( 296) = ( 0.5923913 0.2500000 0.6576087), wk = 0.0023529 k( 297) = ( 0.5869565 0.2500000 0.6630435), wk = 0.0023529 k( 298) = ( 0.5815217 0.2500000 0.6684783), wk = 0.0023529 k( 299) = ( 0.5760870 0.2500000 0.6739130), wk = 0.0023529 k( 300) = ( 0.5706522 0.2500000 0.6793478), wk = 0.0023529 k( 301) = ( 0.5652174 0.2500000 0.6847826), wk = 0.0023529 k( 302) = ( 0.5597826 0.2500000 0.6902174), wk = 0.0023529 k( 303) = ( 0.5543478 0.2500000 0.6956522), wk = 0.0023529 k( 304) = ( 0.5489130 0.2500000 0.7010870), wk = 0.0023529 k( 305) = ( 0.5434783 0.2500000 0.7065217), wk = 0.0023529 k( 306) = ( 0.5380435 0.2500000 0.7119565), wk = 0.0023529 k( 307) = ( 0.5326087 0.2500000 0.7173913), wk = 0.0023529 k( 308) = ( 0.5271739 0.2500000 0.7228261), wk = 0.0023529 k( 309) = ( 0.5217391 0.2500000 0.7282609), wk = 0.0023529 k( 310) = ( 0.5163043 0.2500000 0.7336957), wk = 0.0023529 k( 311) = ( 0.5108696 0.2500000 0.7391304), wk = 0.0023529 k( 312) = ( 0.5054348 0.2500000 0.7445652), wk = 0.0023529 k( 313) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0023529 k( 314) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0023529 k( 315) = ( 0.5000000 0.2554348 0.7445652), wk = 0.0023529 k( 316) = ( 0.5000000 0.2608696 0.7391304), wk = 0.0023529 k( 317) = ( 0.5000000 0.2663044 0.7336957), wk = 0.0023529 k( 318) = ( 0.5000000 0.2717391 0.7282609), wk = 0.0023529 k( 319) = ( 0.5000000 0.2771739 0.7228261), wk = 0.0023529 k( 320) = ( 0.5000000 0.2826087 0.7173913), wk = 0.0023529 k( 321) = ( 0.5000000 0.2880435 0.7119565), wk = 0.0023529 k( 322) = ( 0.5000000 0.2934783 0.7065217), wk = 0.0023529 k( 323) = ( 0.5000000 0.2989130 0.7010870), wk = 0.0023529 k( 324) = ( 0.5000000 0.3043478 0.6956522), wk = 0.0023529 k( 325) = ( 0.5000000 0.3097826 0.6902174), wk = 0.0023529 k( 326) = ( 0.5000000 0.3152174 0.6847826), wk = 0.0023529 k( 327) = ( 0.5000000 0.3206522 0.6793478), wk = 0.0023529 k( 328) = ( 0.5000000 0.3260870 0.6739130), wk = 0.0023529 k( 329) = ( 0.5000000 0.3315217 0.6684783), wk = 0.0023529 k( 330) = ( 0.5000000 0.3369565 0.6630435), wk = 0.0023529 k( 331) = ( 0.5000000 0.3423913 0.6576087), wk = 0.0023529 k( 332) = ( 0.5000000 0.3478261 0.6521739), wk = 0.0023529 k( 333) = ( 0.5000000 0.3532609 0.6467391), wk = 0.0023529 k( 334) = ( 0.5000000 0.3586956 0.6413044), wk = 0.0023529 k( 335) = ( 0.5000000 0.3641304 0.6358696), wk = 0.0023529 k( 336) = ( 0.5000000 0.3695652 0.6304348), wk = 0.0023529 k( 337) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0023529 k( 338) = ( 0.5000000 0.3804348 0.6195652), wk = 0.0023529 k( 339) = ( 0.5000000 0.3858696 0.6141304), wk = 0.0023529 k( 340) = ( 0.5000000 0.3913044 0.6086957), wk = 0.0023529 k( 341) = ( 0.5000000 0.3967391 0.6032609), wk = 0.0023529 k( 342) = ( 0.5000000 0.4021739 0.5978261), wk = 0.0023529 k( 343) = ( 0.5000000 0.4076087 0.5923913), wk = 0.0023529 k( 344) = ( 0.5000000 0.4130435 0.5869565), wk = 0.0023529 k( 345) = ( 0.5000000 0.4184783 0.5815217), wk = 0.0023529 k( 346) = ( 0.5000000 0.4239130 0.5760870), wk = 0.0023529 k( 347) = ( 0.5000000 0.4293478 0.5706522), wk = 0.0023529 k( 348) = ( 0.5000000 0.4347826 0.5652174), wk = 0.0023529 k( 349) = ( 0.5000000 0.4402174 0.5597826), wk = 0.0023529 k( 350) = ( 0.5000000 0.4456522 0.5543478), wk = 0.0023529 k( 351) = ( 0.5000000 0.4510870 0.5489130), wk = 0.0023529 k( 352) = ( 0.5000000 0.4565217 0.5434783), wk = 0.0023529 k( 353) = ( 0.5000000 0.4619565 0.5380435), wk = 0.0023529 k( 354) = ( 0.5000000 0.4673913 0.5326087), wk = 0.0023529 k( 355) = ( 0.5000000 0.4728261 0.5271739), wk = 0.0023529 k( 356) = ( 0.5000000 0.4782609 0.5217391), wk = 0.0023529 k( 357) = ( 0.5000000 0.4836957 0.5163043), wk = 0.0023529 k( 358) = ( 0.5000000 0.4891304 0.5108696), wk = 0.0023529 k( 359) = ( 0.5000000 0.4945652 0.5054348), wk = 0.0023529 k( 360) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0023529 k( 361) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0023529 k( 362) = ( 0.4968750 0.4968750 0.5062500), wk = 0.0023529 k( 363) = ( 0.4937500 0.4937500 0.5125000), wk = 0.0023529 k( 364) = ( 0.4906250 0.4906250 0.5187500), wk = 0.0023529 k( 365) = ( 0.4875000 0.4875000 0.5250000), wk = 0.0023529 k( 366) = ( 0.4843750 0.4843750 0.5312500), wk = 0.0023529 k( 367) = ( 0.4812500 0.4812500 0.5375000), wk = 0.0023529 k( 368) = ( 0.4781250 0.4781250 0.5437500), wk = 0.0023529 k( 369) = ( 0.4750000 0.4750000 0.5500000), wk = 0.0023529 k( 370) = ( 0.4718750 0.4718750 0.5562500), wk = 0.0023529 k( 371) = ( 0.4687500 0.4687500 0.5625000), wk = 0.0023529 k( 372) = ( 0.4656250 0.4656250 0.5687500), wk = 0.0023529 k( 373) = ( 0.4625000 0.4625000 0.5750000), wk = 0.0023529 k( 374) = ( 0.4593750 0.4593750 0.5812500), wk = 0.0023529 k( 375) = ( 0.4562500 0.4562500 0.5875000), wk = 0.0023529 k( 376) = ( 0.4531250 0.4531250 0.5937500), wk = 0.0023529 k( 377) = ( 0.4500000 0.4500000 0.6000000), wk = 0.0023529 k( 378) = ( 0.4468750 0.4468750 0.6062500), wk = 0.0023529 k( 379) = ( 0.4437500 0.4437500 0.6125000), wk = 0.0023529 k( 380) = ( 0.4406250 0.4406250 0.6187500), wk = 0.0023529 k( 381) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0023529 k( 382) = ( 0.4343750 0.4343750 0.6312500), wk = 0.0023529 k( 383) = ( 0.4312500 0.4312500 0.6375000), wk = 0.0023529 k( 384) = ( 0.4281250 0.4281250 0.6437500), wk = 0.0023529 k( 385) = ( 0.4250000 0.4250000 0.6500000), wk = 0.0023529 k( 386) = ( 0.4218750 0.4218750 0.6562500), wk = 0.0023529 k( 387) = ( 0.4187500 0.4187500 0.6625000), wk = 0.0023529 k( 388) = ( 0.4156250 0.4156250 0.6687500), wk = 0.0023529 k( 389) = ( 0.4125000 0.4125000 0.6750000), wk = 0.0023529 k( 390) = ( 0.4093750 0.4093750 0.6812500), wk = 0.0023529 k( 391) = ( 0.4062500 0.4062500 0.6875000), wk = 0.0023529 k( 392) = ( 0.4031250 0.4031250 0.6937500), wk = 0.0023529 k( 393) = ( 0.4000000 0.4000000 0.7000000), wk = 0.0023529 k( 394) = ( 0.3968750 0.3968750 0.7062500), wk = 0.0023529 k( 395) = ( 0.3937500 0.3937500 0.7125000), wk = 0.0023529 k( 396) = ( 0.3906250 0.3906250 0.7187500), wk = 0.0023529 k( 397) = ( 0.3875000 0.3875000 0.7250000), wk = 0.0023529 k( 398) = ( 0.3843750 0.3843750 0.7312500), wk = 0.0023529 k( 399) = ( 0.3812500 0.3812500 0.7375000), wk = 0.0023529 k( 400) = ( 0.3781250 0.3781250 0.7437500), wk = 0.0023529 k( 401) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0023529 k( 402) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0023529 k( 403) = ( 0.6195652 0.2391304 0.6195652), wk = 0.0023529 k( 404) = ( 0.6141304 0.2282609 0.6141304), wk = 0.0023529 k( 405) = ( 0.6086957 0.2173913 0.6086957), wk = 0.0023529 k( 406) = ( 0.6032609 0.2065217 0.6032609), wk = 0.0023529 k( 407) = ( 0.5978261 0.1956522 0.5978261), wk = 0.0023529 k( 408) = ( 0.5923913 0.1847826 0.5923913), wk = 0.0023529 k( 409) = ( 0.5869565 0.1739130 0.5869565), wk = 0.0023529 k( 410) = ( 0.5815217 0.1630435 0.5815217), wk = 0.0023529 k( 411) = ( 0.5760870 0.1521739 0.5760870), wk = 0.0023529 k( 412) = ( 0.5706522 0.1413043 0.5706522), wk = 0.0023529 k( 413) = ( 0.5652174 0.1304348 0.5652174), wk = 0.0023529 k( 414) = ( 0.5597826 0.1195652 0.5597826), wk = 0.0023529 k( 415) = ( 0.5543478 0.1086956 0.5543478), wk = 0.0023529 k( 416) = ( 0.5489130 0.0978261 0.5489130), wk = 0.0023529 k( 417) = ( 0.5434783 0.0869565 0.5434783), wk = 0.0023529 k( 418) = ( 0.5380435 0.0760870 0.5380435), wk = 0.0023529 k( 419) = ( 0.5326087 0.0652174 0.5326087), wk = 0.0023529 k( 420) = ( 0.5271739 0.0543478 0.5271739), wk = 0.0023529 k( 421) = ( 0.5217391 0.0434783 0.5217391), wk = 0.0023529 k( 422) = ( 0.5163043 0.0326087 0.5163043), wk = 0.0023529 k( 423) = ( 0.5108696 0.0217391 0.5108696), wk = 0.0023529 k( 424) = ( 0.5054348 0.0108696 0.5054348), wk = 0.0023529 k( 425) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0023529 Dense grid: 19795 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 9577 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 74, 24) NL pseudopotentials 0.02 Mb ( 37, 44) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.00 Mb ( 552) G-vector shells 0.00 Mb ( 193) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.11 Mb ( 74, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.03 Mb ( 44, 2, 24) The potential is recalculated from file : ./ZrO2.save/charge-density.dat Starting wfc are 34 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.0 secs Computing kpt #: 2 total cpu time spent up to now is 1.2 secs Computing kpt #: 3 total cpu time spent up to now is 1.3 secs Computing kpt #: 4 total cpu time spent up to now is 1.5 secs Computing kpt #: 5 total cpu time spent up to now is 1.8 secs Computing kpt #: 6 total cpu time spent up to now is 2.1 secs Computing kpt #: 7 total cpu time spent up to now is 2.3 secs Computing kpt #: 8 total cpu time spent up to now is 2.7 secs Computing kpt #: 9 total cpu time spent up to now is 2.9 secs Computing kpt #: 10 total cpu time spent up to now is 3.1 secs Computing kpt #: 11 total cpu time spent up to now is 3.2 secs Computing kpt #: 12 total cpu time spent up to now is 3.5 secs Computing kpt #: 13 total cpu time spent up to now is 3.7 secs Computing kpt #: 14 total cpu time spent up to now is 3.8 secs Computing kpt #: 15 total cpu time spent up to now is 4.0 secs Computing kpt #: 16 total cpu time spent up to now is 4.2 secs Computing kpt #: 17 total cpu time spent up to now is 4.3 secs Computing kpt #: 18 total cpu time spent up to now is 4.4 secs Computing kpt #: 19 total cpu time spent up to now is 4.6 secs Computing kpt #: 20 total cpu time spent up to now is 4.7 secs Computing kpt #: 21 total cpu time spent up to now is 4.9 secs Computing kpt #: 22 total cpu time spent up to now is 5.0 secs Computing kpt #: 23 total cpu time spent up to now is 5.1 secs Computing kpt #: 24 total cpu time spent up to now is 5.2 secs Computing kpt #: 25 total cpu time spent up to now is 5.3 secs Computing kpt #: 26 total cpu time spent up to now is 5.5 secs Computing kpt #: 27 total cpu time spent up to now is 5.6 secs Computing kpt #: 28 total cpu time spent up to now is 5.7 secs Computing kpt #: 29 total cpu time spent up to now is 5.8 secs Computing kpt #: 30 total cpu time spent up to now is 5.9 secs Computing kpt #: 31 total cpu time spent up to now is 6.0 secs Computing kpt #: 32 total cpu time spent up to now is 6.1 secs Computing kpt #: 33 total cpu time spent up to now is 6.2 secs Computing kpt #: 34 total cpu time spent up to now is 6.4 secs Computing kpt #: 35 total cpu time spent up to now is 6.5 secs Computing kpt #: 36 total cpu time spent up to now is 6.6 secs Computing kpt #: 37 total cpu time spent up to now is 6.7 secs Computing kpt #: 38 total cpu time spent up to now is 6.8 secs Computing kpt #: 39 total cpu time spent up to now is 6.9 secs Computing kpt #: 40 total cpu time spent up to now is 7.0 secs Computing kpt #: 41 total cpu time spent up to now is 7.2 secs Computing kpt #: 42 total cpu time spent up to now is 7.3 secs Computing kpt #: 43 total cpu time spent up to now is 7.4 secs Computing kpt #: 44 total cpu time spent up to now is 7.5 secs Computing kpt #: 45 total cpu time spent up to now is 7.6 secs Computing kpt #: 46 total cpu time spent up to now is 7.7 secs Computing kpt #: 47 total cpu time spent up to now is 7.9 secs Computing kpt #: 48 total cpu time spent up to now is 8.0 secs Computing kpt #: 49 total cpu time spent up to now is 8.1 secs Computing kpt #: 50 total cpu time spent up to now is 8.2 secs Computing kpt #: 51 total cpu time spent up to now is 8.3 secs Computing kpt #: 52 total cpu time spent up to now is 8.4 secs Computing kpt #: 53 total cpu time spent up to now is 8.6 secs Computing kpt #: 54 total cpu time spent up to now is 8.7 secs Computing kpt #: 55 total cpu time spent up to now is 8.8 secs Computing kpt #: 56 total cpu time spent up to now is 8.9 secs Computing kpt #: 57 total cpu time spent up to now is 9.0 secs Computing kpt #: 58 total cpu time spent up to now is 9.1 secs Computing kpt #: 59 total cpu time spent up to now is 9.3 secs Computing kpt #: 60 total cpu time spent up to now is 9.4 secs Computing kpt #: 61 total cpu time spent up to now is 9.5 secs Computing kpt #: 62 total cpu time spent up to now is 9.6 secs Computing kpt #: 63 total cpu time spent up to now is 9.7 secs Computing kpt #: 64 total cpu time spent up to now is 9.8 secs Computing kpt #: 65 total cpu time spent up to now is 10.0 secs Computing kpt #: 66 total cpu time spent up to now is 10.1 secs Computing kpt #: 67 total cpu time spent up to now is 10.2 secs Computing kpt #: 68 total cpu time spent up to now is 10.3 secs Computing kpt #: 69 total cpu time spent up to now is 10.4 secs Computing kpt #: 70 total cpu time spent up to now is 10.5 secs Computing kpt #: 71 total cpu time spent up to now is 10.6 secs Computing kpt #: 72 total cpu time spent up to now is 10.7 secs Computing kpt #: 73 total cpu time spent up to now is 10.8 secs Computing kpt #: 74 total cpu time spent up to now is 11.0 secs Computing kpt #: 75 total cpu time spent up to now is 11.1 secs Computing kpt #: 76 total cpu time spent up to now is 11.2 secs Computing kpt #: 77 total cpu time spent up to now is 11.3 secs Computing kpt #: 78 total cpu time spent up to now is 11.4 secs Computing kpt #: 79 total cpu time spent up to now is 11.5 secs Computing kpt #: 80 total cpu time spent up to now is 11.6 secs Computing kpt #: 81 total cpu time spent up to now is 11.7 secs Computing kpt #: 82 total cpu time spent up to now is 11.8 secs Computing kpt #: 83 total cpu time spent up to now is 11.9 secs Computing kpt #: 84 total cpu time spent up to now is 12.0 secs Computing kpt #: 85 total cpu time spent up to now is 12.1 secs Computing kpt #: 86 total cpu time spent up to now is 12.2 secs Computing kpt #: 87 total cpu time spent up to now is 12.3 secs Computing kpt #: 88 total cpu time spent up to now is 12.4 secs Computing kpt #: 89 total cpu time spent up to now is 12.5 secs Computing kpt #: 90 total cpu time spent up to now is 12.6 secs Computing kpt #: 91 total cpu time spent up to now is 12.7 secs Computing kpt #: 92 total cpu time spent up to now is 12.8 secs Computing kpt #: 93 total cpu time spent up to now is 12.9 secs Computing kpt #: 94 total cpu time spent up to now is 13.0 secs Computing kpt #: 95 total cpu time spent up to now is 13.1 secs Computing kpt #: 96 total cpu time spent up to now is 13.2 secs Computing kpt #: 97 total cpu time spent up to now is 13.3 secs Computing kpt #: 98 total cpu time spent up to now is 13.4 secs Computing kpt #: 99 total cpu time spent up to now is 13.5 secs Computing kpt #: 100 total cpu time spent up to now is 13.6 secs Computing kpt #: 101 total cpu time spent up to now is 13.7 secs Computing kpt #: 102 total cpu time spent up to now is 13.8 secs Computing kpt #: 103 total cpu time spent up to now is 13.9 secs Computing kpt #: 104 total cpu time spent up to now is 14.0 secs Computing kpt #: 105 total cpu time spent up to now is 14.1 secs Computing kpt #: 106 total cpu time spent up to now is 14.2 secs Computing kpt #: 107 total cpu time spent up to now is 14.3 secs Computing kpt #: 108 total cpu time spent up to now is 14.4 secs Computing kpt #: 109 total cpu time spent up to now is 14.5 secs Computing kpt #: 110 total cpu time spent up to now is 14.6 secs Computing kpt #: 111 total cpu time spent up to now is 14.7 secs Computing kpt #: 112 total cpu time spent up to now is 14.8 secs Computing kpt #: 113 total cpu time spent up to now is 14.9 secs Computing kpt #: 114 total cpu time spent up to now is 15.0 secs Computing kpt #: 115 total cpu time spent up to now is 15.1 secs Computing kpt #: 116 total cpu time spent up to now is 15.2 secs Computing kpt #: 117 total cpu time spent up to now is 15.3 secs Computing kpt #: 118 total cpu time spent up to now is 15.4 secs Computing kpt #: 119 total cpu time spent up to now is 15.5 secs Computing kpt #: 120 total cpu time spent up to now is 15.6 secs Computing kpt #: 121 total cpu time spent up to now is 15.7 secs Computing kpt #: 122 total cpu time spent up to now is 15.8 secs Computing kpt #: 123 total cpu time spent up to now is 15.9 secs Computing kpt #: 124 total cpu time spent up to now is 16.0 secs Computing kpt #: 125 total cpu time spent up to now is 16.1 secs Computing kpt #: 126 total cpu time spent up to now is 16.2 secs Computing kpt #: 127 total cpu time spent up to now is 16.3 secs Computing kpt #: 128 total cpu time spent up to now is 16.4 secs Computing kpt #: 129 total cpu time spent up to now is 16.5 secs Computing kpt #: 130 total cpu time spent up to now is 16.6 secs Computing kpt #: 131 total cpu time spent up to now is 16.7 secs Computing kpt #: 132 total cpu time spent up to now is 16.8 secs Computing kpt #: 133 total cpu time spent up to now is 16.9 secs Computing kpt #: 134 total cpu time spent up to now is 17.0 secs Computing kpt #: 135 total cpu time spent up to now is 17.1 secs Computing kpt #: 136 total cpu time spent up to now is 17.2 secs Computing kpt #: 137 total cpu time spent up to now is 17.3 secs Computing kpt #: 138 total cpu time spent up to now is 17.4 secs Computing kpt #: 139 total cpu time spent up to now is 17.5 secs Computing kpt #: 140 total cpu time spent up to now is 17.6 secs Computing kpt #: 141 total cpu time spent up to now is 17.7 secs Computing kpt #: 142 total cpu time spent up to now is 17.8 secs Computing kpt #: 143 total cpu time spent up to now is 17.9 secs Computing kpt #: 144 total cpu time spent up to now is 18.0 secs Computing kpt #: 145 total cpu time spent up to now is 18.1 secs Computing kpt #: 146 total cpu time spent up to now is 18.2 secs Computing kpt #: 147 total cpu time spent up to now is 18.3 secs Computing kpt #: 148 total cpu time spent up to now is 18.4 secs Computing kpt #: 149 total cpu time spent up to now is 18.5 secs Computing kpt #: 150 total cpu time spent up to now is 18.6 secs Computing kpt #: 151 total cpu time spent up to now is 18.7 secs Computing kpt #: 152 total cpu time spent up to now is 18.8 secs Computing kpt #: 153 total cpu time spent up to now is 18.9 secs Computing kpt #: 154 total cpu time spent up to now is 19.0 secs Computing kpt #: 155 total cpu time spent up to now is 19.1 secs Computing kpt #: 156 total cpu time spent up to now is 19.2 secs Computing kpt #: 157 total cpu time spent up to now is 19.3 secs Computing kpt #: 158 total cpu time spent up to now is 19.4 secs Computing kpt #: 159 total cpu time spent up to now is 19.5 secs Computing kpt #: 160 total cpu time spent up to now is 19.6 secs Computing kpt #: 161 total cpu time spent up to now is 19.7 secs Computing kpt #: 162 total cpu time spent up to now is 19.8 secs Computing kpt #: 163 total cpu time spent up to now is 19.9 secs Computing kpt #: 164 total cpu time spent up to now is 20.0 secs Computing kpt #: 165 total cpu time spent up to now is 20.1 secs Computing kpt #: 166 total cpu time spent up to now is 20.2 secs Computing kpt #: 167 total cpu time spent up to now is 20.3 secs Computing kpt #: 168 total cpu time spent up to now is 20.4 secs Computing kpt #: 169 total cpu time spent up to now is 20.5 secs Computing kpt #: 170 total cpu time spent up to now is 20.6 secs Computing kpt #: 171 total cpu time spent up to now is 20.7 secs Computing kpt #: 172 total cpu time spent up to now is 20.8 secs Computing kpt #: 173 total cpu time spent up to now is 20.9 secs Computing kpt #: 174 total cpu time spent up to now is 21.0 secs Computing kpt #: 175 total cpu time spent up to now is 21.1 secs Computing kpt #: 176 total cpu time spent up to now is 21.2 secs Computing kpt #: 177 total cpu time spent up to now is 21.4 secs Computing kpt #: 178 total cpu time spent up to now is 21.5 secs Computing kpt #: 179 total cpu time spent up to now is 21.7 secs Computing kpt #: 180 total cpu time spent up to now is 21.9 secs Computing kpt #: 181 total cpu time spent up to now is 22.0 secs Computing kpt #: 182 total cpu time spent up to now is 22.1 secs Computing kpt #: 183 total cpu time spent up to now is 22.4 secs Computing kpt #: 184 total cpu time spent up to now is 22.6 secs Computing kpt #: 185 total cpu time spent up to now is 22.9 secs Computing kpt #: 186 total cpu time spent up to now is 23.1 secs Computing kpt #: 187 total cpu time spent up to now is 23.4 secs Computing kpt #: 188 total cpu time spent up to now is 23.8 secs Computing kpt #: 189 total cpu time spent up to now is 24.1 secs Computing kpt #: 190 total cpu time spent up to now is 24.2 secs Computing kpt #: 191 total cpu time spent up to now is 24.3 secs Computing kpt #: 192 total cpu time spent up to now is 24.4 secs Computing kpt #: 193 total cpu time spent up to now is 24.5 secs Computing kpt #: 194 total cpu time spent up to now is 24.7 secs Computing kpt #: 195 total cpu time spent up to now is 25.1 secs Computing kpt #: 196 total cpu time spent up to now is 25.3 secs Computing kpt #: 197 total cpu time spent up to now is 25.5 secs Computing kpt #: 198 total cpu time spent up to now is 25.7 secs Computing kpt #: 199 total cpu time spent up to now is 25.9 secs Computing kpt #: 200 total cpu time spent up to now is 26.0 secs Computing kpt #: 201 total cpu time spent up to now is 26.2 secs Computing kpt #: 202 total cpu time spent up to now is 26.4 secs Computing kpt #: 203 total cpu time spent up to now is 26.5 secs Computing kpt #: 204 total cpu time spent up to now is 26.7 secs Computing kpt #: 205 total cpu time spent up to now is 26.8 secs Computing kpt #: 206 total cpu time spent up to now is 26.9 secs Computing kpt #: 207 total cpu time spent up to now is 27.0 secs Computing kpt #: 208 total cpu time spent up to now is 27.1 secs Computing kpt #: 209 total cpu time spent up to now is 27.2 secs Computing kpt #: 210 total cpu time spent up to now is 27.3 secs Computing kpt #: 211 total cpu time spent up to now is 27.5 secs Computing kpt #: 212 total cpu time spent up to now is 27.6 secs Computing kpt #: 213 total cpu time spent up to now is 27.7 secs Computing kpt #: 214 total cpu time spent up to now is 27.8 secs Computing kpt #: 215 total cpu time spent up to now is 27.9 secs Computing kpt #: 216 total cpu time spent up to now is 28.1 secs Computing kpt #: 217 total cpu time spent up to now is 28.2 secs Computing kpt #: 218 total cpu time spent up to now is 28.3 secs Computing kpt #: 219 total cpu time spent up to now is 28.4 secs Computing kpt #: 220 total cpu time spent up to now is 28.5 secs Computing kpt #: 221 total cpu time spent up to now is 28.7 secs Computing kpt #: 222 total cpu time spent up to now is 28.8 secs Computing kpt #: 223 total cpu time spent up to now is 28.9 secs Computing kpt #: 224 total cpu time spent up to now is 29.0 secs Computing kpt #: 225 total cpu time spent up to now is 29.1 secs Computing kpt #: 226 total cpu time spent up to now is 29.2 secs Computing kpt #: 227 total cpu time spent up to now is 29.3 secs Computing kpt #: 228 total cpu time spent up to now is 29.4 secs Computing kpt #: 229 total cpu time spent up to now is 29.5 secs Computing kpt #: 230 total cpu time spent up to now is 29.7 secs Computing kpt #: 231 total cpu time spent up to now is 29.8 secs Computing kpt #: 232 total cpu time spent up to now is 29.9 secs Computing kpt #: 233 total cpu time spent up to now is 30.1 secs Computing kpt #: 234 total cpu time spent up to now is 30.2 secs Computing kpt #: 235 total cpu time spent up to now is 30.3 secs Computing kpt #: 236 total cpu time spent up to now is 30.4 secs Computing kpt #: 237 total cpu time spent up to now is 30.5 secs Computing kpt #: 238 total cpu time spent up to now is 30.6 secs Computing kpt #: 239 total cpu time spent up to now is 30.7 secs Computing kpt #: 240 total cpu time spent up to now is 30.8 secs Computing kpt #: 241 total cpu time spent up to now is 30.9 secs Computing kpt #: 242 total cpu time spent up to now is 31.0 secs Computing kpt #: 243 total cpu time spent up to now is 31.1 secs Computing kpt #: 244 total cpu time spent up to now is 31.3 secs Computing kpt #: 245 total cpu time spent up to now is 31.4 secs Computing kpt #: 246 total cpu time spent up to now is 31.5 secs Computing kpt #: 247 total cpu time spent up to now is 31.6 secs Computing kpt #: 248 total cpu time spent up to now is 31.7 secs Computing kpt #: 249 total cpu time spent up to now is 31.8 secs Computing kpt #: 250 total cpu time spent up to now is 31.9 secs Computing kpt #: 251 total cpu time spent up to now is 32.1 secs Computing kpt #: 252 total cpu time spent up to now is 32.2 secs Computing kpt #: 253 total cpu time spent up to now is 32.3 secs Computing kpt #: 254 total cpu time spent up to now is 32.4 secs Computing kpt #: 255 total cpu time spent up to now is 32.5 secs Computing kpt #: 256 total cpu time spent up to now is 32.7 secs Computing kpt #: 257 total cpu time spent up to now is 32.8 secs Computing kpt #: 258 total cpu time spent up to now is 32.9 secs Computing kpt #: 259 total cpu time spent up to now is 33.0 secs Computing kpt #: 260 total cpu time spent up to now is 33.1 secs Computing kpt #: 261 total cpu time spent up to now is 33.2 secs Computing kpt #: 262 total cpu time spent up to now is 33.3 secs Computing kpt #: 263 total cpu time spent up to now is 33.5 secs Computing kpt #: 264 total cpu time spent up to now is 33.6 secs Computing kpt #: 265 total cpu time spent up to now is 33.7 secs Computing kpt #: 266 total cpu time spent up to now is 33.8 secs Computing kpt #: 267 total cpu time spent up to now is 33.9 secs Computing kpt #: 268 total cpu time spent up to now is 34.0 secs Computing kpt #: 269 total cpu time spent up to now is 34.1 secs Computing kpt #: 270 total cpu time spent up to now is 34.2 secs Computing kpt #: 271 total cpu time spent up to now is 34.3 secs Computing kpt #: 272 total cpu time spent up to now is 34.4 secs Computing kpt #: 273 total cpu time spent up to now is 34.5 secs Computing kpt #: 274 total cpu time spent up to now is 34.6 secs Computing kpt #: 275 total cpu time spent up to now is 34.7 secs Computing kpt #: 276 total cpu time spent up to now is 34.8 secs Computing kpt #: 277 total cpu time spent up to now is 34.9 secs Computing kpt #: 278 total cpu time spent up to now is 35.0 secs Computing kpt #: 279 total cpu time spent up to now is 35.1 secs Computing kpt #: 280 total cpu time spent up to now is 35.2 secs Computing kpt #: 281 total cpu time spent up to now is 35.3 secs Computing kpt #: 282 total cpu time spent up to now is 35.4 secs Computing kpt #: 283 total cpu time spent up to now is 35.5 secs Computing kpt #: 284 total cpu time spent up to now is 35.6 secs Computing kpt #: 285 total cpu time spent up to now is 35.7 secs Computing kpt #: 286 total cpu time spent up to now is 35.8 secs Computing kpt #: 287 total cpu time spent up to now is 35.9 secs Computing kpt #: 288 total cpu time spent up to now is 36.0 secs Computing kpt #: 289 total cpu time spent up to now is 36.1 secs Computing kpt #: 290 total cpu time spent up to now is 36.2 secs Computing kpt #: 291 total cpu time spent up to now is 36.3 secs Computing kpt #: 292 total cpu time spent up to now is 36.4 secs Computing kpt #: 293 total cpu time spent up to now is 36.5 secs Computing kpt #: 294 total cpu time spent up to now is 36.6 secs Computing kpt #: 295 total cpu time spent up to now is 36.7 secs Computing kpt #: 296 total cpu time spent up to now is 36.8 secs Computing kpt #: 297 total cpu time spent up to now is 36.9 secs Computing kpt #: 298 total cpu time spent up to now is 37.0 secs Computing kpt #: 299 total cpu time spent up to now is 37.1 secs Computing kpt #: 300 total cpu time spent up to now is 37.2 secs Computing kpt #: 301 total cpu time spent up to now is 37.3 secs Computing kpt #: 302 total cpu time spent up to now is 37.4 secs Computing kpt #: 303 total cpu time spent up to now is 37.5 secs Computing kpt #: 304 total cpu time spent up to now is 37.6 secs Computing kpt #: 305 total cpu time spent up to now is 37.7 secs Computing kpt #: 306 total cpu time spent up to now is 37.8 secs Computing kpt #: 307 total cpu time spent up to now is 37.9 secs Computing kpt #: 308 total cpu time spent up to now is 38.0 secs Computing kpt #: 309 total cpu time spent up to now is 38.1 secs Computing kpt #: 310 total cpu time spent up to now is 38.2 secs Computing kpt #: 311 total cpu time spent up to now is 38.3 secs Computing kpt #: 312 total cpu time spent up to now is 38.4 secs Computing kpt #: 313 total cpu time spent up to now is 38.5 secs Computing kpt #: 314 total cpu time spent up to now is 38.6 secs Computing kpt #: 315 total cpu time spent up to now is 38.7 secs Computing kpt #: 316 total cpu time spent up to now is 38.8 secs Computing kpt #: 317 total cpu time spent up to now is 38.9 secs Computing kpt #: 318 total cpu time spent up to now is 39.0 secs Computing kpt #: 319 total cpu time spent up to now is 39.1 secs Computing kpt #: 320 total cpu time spent up to now is 39.2 secs Computing kpt #: 321 total cpu time spent up to now is 39.3 secs Computing kpt #: 322 total cpu time spent up to now is 39.4 secs Computing kpt #: 323 total cpu time spent up to now is 39.5 secs Computing kpt #: 324 total cpu time spent up to now is 39.6 secs Computing kpt #: 325 total cpu time spent up to now is 39.7 secs Computing kpt #: 326 total cpu time spent up to now is 39.8 secs Computing kpt #: 327 total cpu time spent up to now is 39.9 secs Computing kpt #: 328 total cpu time spent up to now is 40.0 secs Computing kpt #: 329 total cpu time spent up to now is 40.1 secs Computing kpt #: 330 total cpu time spent up to now is 40.2 secs Computing kpt #: 331 total cpu time spent up to now is 40.3 secs Computing kpt #: 332 total cpu time spent up to now is 40.4 secs Computing kpt #: 333 total cpu time spent up to now is 40.5 secs Computing kpt #: 334 total cpu time spent up to now is 40.6 secs Computing kpt #: 335 total cpu time spent up to now is 40.7 secs Computing kpt #: 336 total cpu time spent up to now is 40.8 secs Computing kpt #: 337 total cpu time spent up to now is 40.9 secs Computing kpt #: 338 total cpu time spent up to now is 41.0 secs Computing kpt #: 339 total cpu time spent up to now is 41.1 secs Computing kpt #: 340 total cpu time spent up to now is 41.2 secs Computing kpt #: 341 total cpu time spent up to now is 41.4 secs Computing kpt #: 342 total cpu time spent up to now is 41.5 secs Computing kpt #: 343 total cpu time spent up to now is 41.6 secs Computing kpt #: 344 total cpu time spent up to now is 41.7 secs Computing kpt #: 345 total cpu time spent up to now is 41.8 secs Computing kpt #: 346 total cpu time spent up to now is 41.9 secs Computing kpt #: 347 total cpu time spent up to now is 42.0 secs Computing kpt #: 348 total cpu time spent up to now is 42.1 secs Computing kpt #: 349 total cpu time spent up to now is 42.2 secs Computing kpt #: 350 total cpu time spent up to now is 42.3 secs Computing kpt #: 351 total cpu time spent up to now is 42.5 secs Computing kpt #: 352 total cpu time spent up to now is 42.6 secs Computing kpt #: 353 total cpu time spent up to now is 42.7 secs Computing kpt #: 354 total cpu time spent up to now is 42.8 secs Computing kpt #: 355 total cpu time spent up to now is 42.9 secs Computing kpt #: 356 total cpu time spent up to now is 43.0 secs Computing kpt #: 357 total cpu time spent up to now is 43.2 secs Computing kpt #: 358 total cpu time spent up to now is 43.3 secs Computing kpt #: 359 total cpu time spent up to now is 43.4 secs Computing kpt #: 360 total cpu time spent up to now is 43.5 secs Computing kpt #: 361 total cpu time spent up to now is 43.6 secs Computing kpt #: 362 total cpu time spent up to now is 43.8 secs Computing kpt #: 363 total cpu time spent up to now is 43.9 secs Computing kpt #: 364 total cpu time spent up to now is 44.0 secs Computing kpt #: 365 total cpu time spent up to now is 44.1 secs Computing kpt #: 366 total cpu time spent up to now is 44.2 secs Computing kpt #: 367 total cpu time spent up to now is 44.3 secs Computing kpt #: 368 total cpu time spent up to now is 44.5 secs Computing kpt #: 369 total cpu time spent up to now is 44.6 secs Computing kpt #: 370 total cpu time spent up to now is 44.7 secs Computing kpt #: 371 total cpu time spent up to now is 44.8 secs Computing kpt #: 372 total cpu time spent up to now is 44.9 secs Computing kpt #: 373 total cpu time spent up to now is 45.0 secs Computing kpt #: 374 total cpu time spent up to now is 45.1 secs Computing kpt #: 375 total cpu time spent up to now is 45.2 secs Computing kpt #: 376 total cpu time spent up to now is 45.4 secs Computing kpt #: 377 total cpu time spent up to now is 45.5 secs Computing kpt #: 378 total cpu time spent up to now is 45.6 secs Computing kpt #: 379 total cpu time spent up to now is 45.7 secs Computing kpt #: 380 total cpu time spent up to now is 45.8 secs Computing kpt #: 381 total cpu time spent up to now is 45.9 secs Computing kpt #: 382 total cpu time spent up to now is 46.0 secs Computing kpt #: 383 total cpu time spent up to now is 46.1 secs Computing kpt #: 384 total cpu time spent up to now is 46.2 secs Computing kpt #: 385 total cpu time spent up to now is 46.3 secs Computing kpt #: 386 total cpu time spent up to now is 46.4 secs Computing kpt #: 387 total cpu time spent up to now is 46.5 secs Computing kpt #: 388 total cpu time spent up to now is 46.6 secs Computing kpt #: 389 total cpu time spent up to now is 46.7 secs Computing kpt #: 390 total cpu time spent up to now is 46.8 secs Computing kpt #: 391 total cpu time spent up to now is 46.9 secs Computing kpt #: 392 total cpu time spent up to now is 47.0 secs Computing kpt #: 393 total cpu time spent up to now is 47.1 secs Computing kpt #: 394 total cpu time spent up to now is 47.2 secs Computing kpt #: 395 total cpu time spent up to now is 47.3 secs Computing kpt #: 396 total cpu time spent up to now is 47.4 secs Computing kpt #: 397 total cpu time spent up to now is 47.5 secs Computing kpt #: 398 total cpu time spent up to now is 47.6 secs Computing kpt #: 399 total cpu time spent up to now is 47.7 secs Computing kpt #: 400 total cpu time spent up to now is 47.8 secs Computing kpt #: 401 total cpu time spent up to now is 47.9 secs Computing kpt #: 402 total cpu time spent up to now is 48.0 secs Computing kpt #: 403 total cpu time spent up to now is 48.1 secs Computing kpt #: 404 total cpu time spent up to now is 48.2 secs Computing kpt #: 405 total cpu time spent up to now is 48.3 secs Computing kpt #: 406 total cpu time spent up to now is 48.4 secs Computing kpt #: 407 total cpu time spent up to now is 48.5 secs Computing kpt #: 408 total cpu time spent up to now is 48.6 secs Computing kpt #: 409 total cpu time spent up to now is 48.7 secs Computing kpt #: 410 total cpu time spent up to now is 48.8 secs Computing kpt #: 411 total cpu time spent up to now is 48.9 secs Computing kpt #: 412 total cpu time spent up to now is 49.0 secs Computing kpt #: 413 total cpu time spent up to now is 49.1 secs Computing kpt #: 414 total cpu time spent up to now is 49.2 secs Computing kpt #: 415 total cpu time spent up to now is 49.3 secs Computing kpt #: 416 total cpu time spent up to now is 49.4 secs Computing kpt #: 417 total cpu time spent up to now is 49.6 secs Computing kpt #: 418 total cpu time spent up to now is 49.7 secs Computing kpt #: 419 total cpu time spent up to now is 49.8 secs Computing kpt #: 420 total cpu time spent up to now is 49.9 secs Computing kpt #: 421 total cpu time spent up to now is 50.0 secs Computing kpt #: 422 total cpu time spent up to now is 50.1 secs Computing kpt #: 423 total cpu time spent up to now is 50.2 secs Computing kpt #: 424 total cpu time spent up to now is 50.3 secs Computing kpt #: 425 total cpu time spent up to now is 50.5 secs ethr = 6.25E-08, avg # of iterations = 20.5 total cpu time spent up to now is 50.5 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1243 PWs) bands (ev): -9.3700 -9.3700 -5.8670 -5.8670 3.7303 3.7303 3.7334 3.7334 3.7334 3.7334 9.3037 9.3037 9.3828 9.3828 9.3828 9.3828 12.8896 12.8896 12.8896 12.8896 16.8608 16.8608 20.3428 20.3428 k = 0.0078-0.0045 0.0064 ( 1243 PWs) bands (ev): -9.3690 -9.3690 -5.8684 -5.8684 3.7316 3.7316 3.7342 3.7342 3.7361 3.7361 9.3010 9.3010 9.3778 9.3778 9.3830 9.3830 12.8904 12.8904 12.8939 12.8939 16.8639 16.8639 20.3395 20.3406 k = 0.0156-0.0090 0.0128 ( 1243 PWs) bands (ev): -9.3659 -9.3659 -5.8726 -5.8726 3.7345 3.7345 3.7367 3.7367 3.7453 3.7453 9.2909 9.2909 9.3653 9.3653 9.3834 9.3834 12.8929 12.8929 12.9067 12.9067 16.8733 16.8733 20.3297 20.3313 k = 0.0234-0.0135 0.0191 ( 1243 PWs) bands (ev): -9.3607 -9.3607 -5.8795 -5.8795 3.7390 3.7390 3.7408 3.7408 3.7611 3.7611 9.2666 9.2666 9.3523 9.3523 9.3841 9.3841 12.8971 12.8971 12.9276 12.9276 16.8889 16.8889 20.3112 20.3113 k = 0.0312-0.0180 0.0255 ( 1243 PWs) bands (ev): -9.3534 -9.3534 -5.8892 -5.8892 3.7450 3.7450 3.7466 3.7466 3.7833 3.7833 9.2233 9.2233 9.3443 9.3443 9.3850 9.3850 12.9030 12.9030 12.9558 12.9558 16.9104 16.9104 20.2869 20.2873 k = 0.0391-0.0226 0.0319 ( 1243 PWs) bands (ev): -9.3441 -9.3441 -5.9015 -5.9015 3.7528 3.7528 3.7540 3.7540 3.8117 3.8117 9.1627 9.1627 9.3407 9.3407 9.3861 9.3861 12.9105 12.9105 12.9907 12.9907 16.9378 16.9378 20.2562 20.2564 k = 0.0469-0.0271 0.0383 ( 1239 PWs) bands (ev): -9.3327 -9.3327 -5.9164 -5.9164 3.7622 3.7622 3.7630 3.7630 3.8464 3.8464 9.0879 9.0879 9.3394 9.3394 9.3875 9.3875 12.9196 12.9196 13.0311 13.0311 16.9709 16.9709 20.2194 20.2197 k = 0.0547-0.0316 0.0447 ( 1239 PWs) bands (ev): -9.3193 -9.3193 -5.9339 -5.9339 3.7734 3.7734 3.7737 3.7737 3.8871 3.8871 9.0011 9.0011 9.3392 9.3392 9.3889 9.3889 12.9303 12.9303 13.0762 13.0762 17.0093 17.0093 20.1769 20.1772 k = 0.0625-0.0361 0.0510 ( 1239 PWs) bands (ev): -9.3039 -9.3039 -5.9538 -5.9538 3.7860 3.7860 3.7863 3.7863 3.9338 3.9338 8.9039 8.9039 9.3396 9.3396 9.3905 9.3905 12.9427 12.9427 13.1249 13.1249 17.0527 17.0527 20.1292 20.1295 k = 0.0703-0.0406 0.0574 ( 1235 PWs) bands (ev): -9.2866 -9.2866 -5.9761 -5.9761 3.8000 3.8000 3.8009 3.8009 3.9863 3.9863 8.7978 8.7978 9.3403 9.3403 9.3921 9.3921 12.9567 12.9567 13.1764 13.1764 17.1009 17.1009 20.0766 20.0768 k = 0.0781-0.0451 0.0638 ( 1227 PWs) bands (ev): -9.2672 -9.2672 -6.0005 -6.0005 3.8156 3.8156 3.8172 3.8172 4.0447 4.0447 8.6838 8.6838 9.3412 9.3412 9.3938 9.3938 12.9723 12.9723 13.2299 13.2299 17.1534 17.1534 20.0197 20.0200 k = 0.0859-0.0496 0.0702 ( 1227 PWs) bands (ev): -9.2459 -9.2459 -6.0271 -6.0271 3.8328 3.8328 3.8352 3.8352 4.1086 4.1086 8.5630 8.5630 9.3421 9.3421 9.3953 9.3953 12.9894 12.9894 13.2845 13.2845 17.2098 17.2098 19.9590 19.9591 k = 0.0938-0.0541 0.0765 ( 1227 PWs) bands (ev): -9.2227 -9.2227 -6.0557 -6.0557 3.8517 3.8517 3.8549 3.8549 4.1779 4.1779 8.4363 8.4363 9.3429 9.3429 9.3967 9.3967 13.0080 13.0080 13.3395 13.3395 17.2699 17.2699 19.8948 19.8948 k = 0.1016-0.0586 0.0829 ( 1219 PWs) bands (ev): -9.1977 -9.1977 -6.0861 -6.0861 3.8722 3.8722 3.8763 3.8763 4.2526 4.2526 8.3047 8.3047 9.3434 9.3434 9.3978 9.3978 13.0282 13.0282 13.3946 13.3946 17.3332 17.3332 19.8276 19.8276 k = 0.1094-0.0631 0.0893 ( 1219 PWs) bands (ev): -9.1708 -9.1708 -6.1183 -6.1183 3.8943 3.8943 3.8994 3.8994 4.3324 4.3324 8.1689 8.1689 9.3437 9.3437 9.3986 9.3986 13.0498 13.0498 13.4490 13.4490 17.3994 17.3994 19.7579 19.7581 k = 0.1172-0.0677 0.0957 ( 1219 PWs) bands (ev): -9.1421 -9.1421 -6.1521 -6.1521 3.9181 3.9181 3.9242 3.9242 4.4172 4.4172 8.0295 8.0295 9.3436 9.3436 9.3990 9.3990 13.0728 13.0728 13.5024 13.5024 17.4680 17.4680 19.6862 19.6862 k = 0.1250-0.0722 0.1021 ( 1219 PWs) bands (ev): -9.1117 -9.1117 -6.1873 -6.1873 3.9435 3.9435 3.9507 3.9507 4.5068 4.5068 7.8871 7.8871 9.3430 9.3430 9.3989 9.3989 13.0973 13.0973 13.5544 13.5544 17.5389 17.5389 19.6127 19.6127 k = 0.1328-0.0767 0.1084 ( 1211 PWs) bands (ev): -9.0796 -9.0796 -6.2238 -6.2238 3.9705 3.9705 3.9789 3.9789 4.6010 4.6010 7.7423 7.7423 9.3417 9.3417 9.3982 9.3982 13.1231 13.1231 13.6046 13.6046 17.6117 17.6117 19.5379 19.5381 k = 0.1406-0.0812 0.1148 ( 1207 PWs) bands (ev): -9.0458 -9.0458 -6.2616 -6.2616 3.9991 3.9991 4.0088 4.0088 4.6997 4.6997 7.5957 7.5957 9.3398 9.3398 9.3969 9.3969 13.1503 13.1503 13.6529 13.6529 17.6863 17.6863 19.4622 19.4622 k = 0.1484-0.0857 0.1212 ( 1207 PWs) bands (ev): -9.0104 -9.0104 -6.3003 -6.3003 4.0293 4.0293 4.0403 4.0403 4.8027 4.8027 7.4475 7.4475 9.3370 9.3370 9.3947 9.3947 13.1787 13.1787 13.6989 13.6989 17.7624 17.7624 19.3859 19.3859 k = 0.1562-0.0902 0.1276 ( 1215 PWs) bands (ev): -8.9735 -8.9735 -6.3401 -6.3401 4.0611 4.0611 4.0734 4.0734 4.9098 4.9098 7.2983 7.2983 9.3334 9.3334 9.3915 9.3915 13.2084 13.2084 13.7424 13.7424 17.8399 17.8399 19.3093 19.3093 k = 0.1641-0.0947 0.1340 ( 1219 PWs) bands (ev): -8.9350 -8.9350 -6.3805 -6.3805 4.0945 4.0945 4.1083 4.1083 5.0207 5.0207 7.1484 7.1484 9.3286 9.3286 9.3874 9.3874 13.2393 13.2393 13.7831 13.7831 17.9189 17.9189 19.2328 19.2328 k = 0.1719-0.0992 0.1403 ( 1219 PWs) bands (ev): -8.8952 -8.8952 -6.4216 -6.4216 4.1295 4.1295 4.1447 4.1447 5.1355 5.1355 6.9982 6.9982 9.3228 9.3228 9.3821 9.3821 13.2712 13.2712 13.8209 13.8209 17.9993 17.9993 19.1565 19.1565 k = 0.1797-0.1037 0.1467 ( 1211 PWs) bands (ev): -8.8540 -8.8540 -6.4633 -6.4633 4.1661 4.1661 4.1828 4.1828 5.2537 5.2537 6.8479 6.8479 9.3157 9.3157 9.3756 9.3756 13.3043 13.3043 13.8557 13.8557 18.0811 18.0811 19.0808 19.0808 k = 0.1875-0.1083 0.1531 ( 1211 PWs) bands (ev): -8.8115 -8.8115 -6.5053 -6.5053 4.2042 4.2042 4.2225 4.2225 5.3754 5.3754 6.6978 6.6978 9.3072 9.3072 9.3677 9.3677 13.3384 13.3384 13.8873 13.8873 18.1645 18.1645 19.0060 19.0060 k = 0.1953-0.1128 0.1595 ( 1203 PWs) bands (ev): -8.7678 -8.7678 -6.5476 -6.5476 4.2438 4.2438 4.2638 4.2638 5.5002 5.5002 6.5482 6.5482 9.2973 9.2973 9.3583 9.3583 13.3734 13.3734 13.9155 13.9155 18.2497 18.2497 18.9323 18.9323 k = 0.2031-0.1173 0.1659 ( 1211 PWs) bands (ev): -8.7230 -8.7230 -6.5901 -6.5901 4.2849 4.2849 4.3066 4.3066 5.6280 5.6280 6.3994 6.3994 9.2858 9.2858 9.3474 9.3474 13.4094 13.4094 13.9404 13.9404 18.3367 18.3367 18.8598 18.8598 k = 0.2109-0.1218 0.1722 ( 1207 PWs) bands (ev): -8.6771 -8.6771 -6.6326 -6.6326 4.3276 4.3276 4.3510 4.3510 5.7587 5.7587 6.2515 6.2515 9.2727 9.2727 9.3348 9.3348 13.4462 13.4462 13.9617 13.9617 18.4259 18.4259 18.7888 18.7888 k = 0.2188-0.1263 0.1786 ( 1207 PWs) bands (ev): -8.6303 -8.6303 -6.6750 -6.6750 4.3717 4.3717 4.3970 4.3970 5.8919 5.8919 6.1048 6.1048 9.2578 9.2578 9.3204 9.3204 13.4837 13.4837 13.9794 13.9794 18.5173 18.5173 18.7197 18.7197 k = 0.2266-0.1308 0.1850 ( 1207 PWs) bands (ev): -8.5826 -8.5826 -6.7173 -6.7173 4.4173 4.4173 4.4444 4.4444 5.9595 5.9595 6.0276 6.0276 9.2410 9.2410 9.3042 9.3042 13.5219 13.5219 13.9936 13.9936 18.6094 18.6094 18.6544 18.6544 k = 0.2344-0.1353 0.1914 ( 1199 PWs) bands (ev): -8.5340 -8.5340 -6.7594 -6.7594 4.4643 4.4643 4.4934 4.4934 5.8158 5.8158 6.1656 6.1656 9.2224 9.2224 9.2860 9.2860 13.5607 13.5607 14.0042 14.0042 18.5850 18.5850 18.6703 18.6703 k = 0.2422-0.1398 0.1977 ( 1198 PWs) bands (ev): -8.4849 -8.4849 -6.8011 -6.8011 4.5127 4.5127 4.5438 4.5438 5.6739 5.6739 6.3056 6.3056 9.2017 9.2017 9.2658 9.2658 13.6000 13.6000 14.0114 14.0114 18.5221 18.5221 18.6065 18.6065 k = 0.2500-0.1443 0.2041 ( 1198 PWs) bands (ev): -8.4351 -8.4351 -6.8424 -6.8424 4.5624 4.5624 4.5956 4.5956 5.5339 5.5339 6.4474 6.4474 9.1790 9.1790 9.2435 9.2435 13.6398 13.6398 14.0150 14.0150 18.4609 18.4609 18.5448 18.5448 k = 0.2578-0.1488 0.2105 ( 1198 PWs) bands (ev): -8.3848 -8.3848 -6.8831 -6.8831 4.6135 4.6135 4.6488 4.6488 5.3960 5.3960 6.5909 6.5909 9.1542 9.1542 9.2190 9.2190 13.6799 13.6799 14.0154 14.0154 18.4021 18.4021 18.4852 18.4852 k = 0.2656-0.1534 0.2169 ( 1206 PWs) bands (ev): -8.3342 -8.3342 -6.9233 -6.9233 4.6657 4.6657 4.7033 4.7033 5.2605 5.2605 6.7358 6.7358 9.1273 9.1273 9.1924 9.1924 13.7202 13.7202 14.0126 14.0126 18.3456 18.3456 18.4277 18.4277 k = 0.2734-0.1579 0.2233 ( 1206 PWs) bands (ev): -8.2833 -8.2833 -6.9627 -6.9627 4.7191 4.7191 4.7591 4.7591 5.1276 5.1276 6.8820 6.8820 9.0982 9.0982 9.1635 9.1635 13.7608 13.7608 14.0067 14.0067 18.2915 18.2915 18.3724 18.3724 k = 0.2812-0.1624 0.2296 ( 1222 PWs) bands (ev): -8.2322 -8.2322 -7.0015 -7.0015 4.7731 4.7731 4.8162 4.8162 4.9978 4.9978 7.0291 7.0291 9.0669 9.0669 9.1324 9.1324 13.8013 13.8013 13.9980 13.9980 18.2400 18.2400 18.3190 18.3190 k = 0.2891-0.1669 0.2360 ( 1218 PWs) bands (ev): -8.1812 -8.1812 -7.0394 -7.0394 4.8213 4.8213 4.8745 4.8745 4.8777 4.8777 7.1770 7.1770 9.0334 9.0334 9.0991 9.0991 13.8419 13.8419 13.9867 13.9867 18.1911 18.1911 18.2671 18.2671 k = 0.2969-0.1714 0.2424 ( 1214 PWs) bands (ev): -8.1302 -8.1302 -7.0764 -7.0764 4.7396 4.7396 4.8915 4.8915 4.9340 4.9340 7.3255 7.3255 8.9978 8.9978 9.0635 9.0635 13.8823 13.8823 13.9730 13.9730 18.1447 18.1447 18.2155 18.2155 k = 0.3047-0.1759 0.2488 ( 1214 PWs) bands (ev): -8.0794 -8.0794 -7.1125 -7.1125 4.6193 4.6193 4.9480 4.9480 4.9945 4.9945 7.4742 7.4742 8.9601 8.9601 9.0257 9.0257 13.9225 13.9225 13.9572 13.9572 18.1009 18.1009 18.1601 18.1601 k = 0.3125-0.1804 0.2552 ( 1218 PWs) bands (ev): -8.0291 -8.0291 -7.1476 -7.1476 4.5009 4.5009 5.0067 5.0067 5.0560 5.0560 7.6230 7.6230 8.9203 8.9203 8.9857 8.9857 13.9394 13.9394 13.9624 13.9624 18.0597 18.0597 18.0910 18.0910 k = 0.3203-0.1849 0.2615 ( 1218 PWs) bands (ev): -7.9792 -7.9792 -7.1816 -7.1816 4.3857 4.3857 5.0665 5.0665 5.1185 5.1185 7.7714 7.7714 8.8784 8.8784 8.9437 8.9437 13.9200 13.9200 14.0018 14.0018 18.0016 18.0016 18.0210 18.0210 k = 0.3281-0.1894 0.2679 ( 1218 PWs) bands (ev): -7.9299 -7.9299 -7.2145 -7.2145 4.2738 4.2738 5.1272 5.1272 5.1817 5.1817 7.9194 7.9194 8.8347 8.8347 8.8996 8.8996 13.8992 13.8992 14.0406 14.0406 17.9009 17.9009 17.9849 17.9849 k = 0.3359-0.1940 0.2743 ( 1218 PWs) bands (ev): -7.8814 -7.8814 -7.2463 -7.2463 4.1654 4.1654 5.1887 5.1887 5.2458 5.2458 8.0664 8.0664 8.7891 8.7891 8.8536 8.8536 13.8773 13.8773 14.0788 14.0788 17.7958 17.7958 17.9512 17.9512 k = 0.3438-0.1985 0.2807 ( 1218 PWs) bands (ev): -7.8338 -7.8338 -7.2768 -7.2768 4.0609 4.0609 5.2507 5.2507 5.3104 5.3104 8.2122 8.2122 8.7418 8.7418 8.8058 8.8058 13.8545 13.8545 14.1162 14.1162 17.6886 17.6886 17.9200 17.9200 k = 0.3516-0.2030 0.2870 ( 1218 PWs) bands (ev): -7.7873 -7.7873 -7.3061 -7.3061 3.9602 3.9602 5.3132 5.3132 5.3756 5.3756 8.3563 8.3563 8.6930 8.6930 8.7563 8.7563 13.8311 13.8311 14.1526 14.1526 17.5807 17.5807 17.8911 17.8911 k = 0.3594-0.2075 0.2934 ( 1218 PWs) bands (ev): -7.7420 -7.7420 -7.3342 -7.3342 3.8636 3.8636 5.3761 5.3761 5.4411 5.4411 8.4983 8.4983 8.6428 8.6428 8.7055 8.7055 13.8074 13.8074 14.1881 14.1881 17.4726 17.4726 17.8645 17.8645 k = 0.3672-0.2120 0.2998 ( 1206 PWs) bands (ev): -7.6981 -7.6981 -7.3609 -7.3609 3.7712 3.7712 5.4391 5.4391 5.5068 5.5068 8.5915 8.5915 8.6334 8.6334 8.6580 8.6580 13.7835 13.7835 14.2224 14.2224 17.3649 17.3649 17.8400 17.8400 k = 0.3750-0.2165 0.3062 ( 1206 PWs) bands (ev): -7.6556 -7.6556 -7.3862 -7.3862 3.6831 3.6831 5.5020 5.5020 5.5726 5.5726 8.5391 8.5391 8.5986 8.5986 8.7763 8.7763 13.7597 13.7597 14.2555 14.2555 17.2582 17.2582 17.8177 17.8177 k = 0.3828-0.2210 0.3126 ( 1202 PWs) bands (ev): -7.6148 -7.6148 -7.4102 -7.4102 3.5995 3.5995 5.5647 5.5647 5.6382 5.6382 8.4861 8.4861 8.5446 8.5446 8.9096 8.9096 13.7363 13.7363 14.2872 14.2872 17.1529 17.1529 17.7974 17.7974 k = 0.3906-0.2255 0.3189 ( 1202 PWs) bands (ev): -7.5758 -7.5758 -7.4327 -7.4327 3.5205 3.5205 5.6270 5.6270 5.7033 5.7033 8.4326 8.4326 8.4898 8.4898 9.0393 9.0393 13.7134 13.7134 14.3174 14.3174 17.0497 17.0497 17.7790 17.7790 k = 0.3984-0.2300 0.3253 ( 1202 PWs) bands (ev): -7.5388 -7.5388 -7.4539 -7.4539 3.4463 3.4463 5.6884 5.6884 5.7677 5.7677 8.3790 8.3790 8.4346 8.4346 9.1645 9.1645 13.6912 13.6912 14.3461 14.3461 16.9491 16.9491 17.7623 17.7623 k = 0.4062-0.2345 0.3317 ( 1202 PWs) bands (ev): -7.5038 -7.5038 -7.4735 -7.4735 3.3769 3.3769 5.7488 5.7488 5.8312 5.8312 8.3256 8.3256 8.3796 8.3796 9.2848 9.2848 13.6700 13.6700 14.3731 14.3731 16.8517 16.8517 17.7474 17.7474 k = 0.4141-0.2391 0.3381 ( 1198 PWs) bands (ev): -7.4917 -7.4917 -7.4710 -7.4710 3.3126 3.3126 5.8078 5.8078 5.8932 5.8932 8.2730 8.2730 8.3250 8.3250 9.3993 9.3993 13.6498 13.6498 14.3984 14.3984 16.7582 16.7582 17.7341 17.7341 k = 0.4219-0.2436 0.3445 ( 1198 PWs) bands (ev): -7.5083 -7.5083 -7.4406 -7.4406 3.2534 3.2534 5.8649 5.8649 5.9534 5.9534 8.2214 8.2214 8.2715 8.2715 9.5074 9.5074 13.6309 13.6309 14.4217 14.4217 16.6693 16.6693 17.7224 17.7224 k = 0.4297-0.2481 0.3508 ( 1198 PWs) bands (ev): -7.5234 -7.5234 -7.4127 -7.4127 3.1995 3.1995 5.9196 5.9196 6.0113 6.0113 8.1715 8.1715 8.2194 8.2194 9.6084 9.6084 13.6133 13.6133 14.4431 14.4431 16.5857 16.5857 17.7120 17.7120 k = 0.4375-0.2526 0.3572 ( 1198 PWs) bands (ev): -7.5370 -7.5370 -7.3874 -7.3874 3.1509 3.1509 5.9714 5.9714 6.0663 6.0663 8.1239 8.1239 8.1696 8.1696 9.7016 9.7016 13.5973 13.5973 14.4625 14.4625 16.5081 16.5081 17.7030 17.7030 k = 0.4453-0.2571 0.3636 ( 1210 PWs) bands (ev): -7.5490 -7.5490 -7.3648 -7.3648 3.1078 3.1078 6.0198 6.0198 6.1177 6.1177 8.0792 8.0792 8.1225 8.1225 9.7861 9.7861 13.5829 13.5829 14.4798 14.4798 16.4373 16.4373 17.6952 17.6952 k = 0.4531-0.2616 0.3700 ( 1210 PWs) bands (ev): -7.5594 -7.5594 -7.3449 -7.3449 3.0702 3.0702 6.0639 6.0639 6.1649 6.1649 8.0381 8.0381 8.0791 8.0791 9.8613 9.8613 13.5701 13.5701 14.4949 14.4949 16.3740 16.3740 17.6887 17.6887 k = 0.4609-0.2661 0.3764 ( 1210 PWs) bands (ev): -7.5683 -7.5683 -7.3280 -7.3280 3.0383 3.0383 6.1031 6.1031 6.2069 6.2069 8.0014 8.0014 8.0402 8.0402 9.9264 9.9264 13.5592 13.5592 14.5077 14.5077 16.3190 16.3190 17.6833 17.6833 k = 0.4688-0.2706 0.3827 ( 1202 PWs) bands (ev): -7.5755 -7.5755 -7.3141 -7.3141 3.0120 3.0120 6.1366 6.1366 6.2429 6.2429 7.9700 7.9700 8.0067 8.0067 9.9807 9.9807 13.5502 13.5502 14.5183 14.5183 16.2729 16.2729 17.6789 17.6789 k = 0.4766-0.2751 0.3891 ( 1202 PWs) bands (ev): -7.5812 -7.5812 -7.3031 -7.3031 2.9916 2.9916 6.1636 6.1636 6.2721 6.2721 7.9445 7.9445 7.9794 7.9794 10.0237 10.0237 13.5432 13.5432 14.5266 14.5266 16.2364 16.2364 17.6755 17.6755 k = 0.4844-0.2797 0.3955 ( 1202 PWs) bands (ev): -7.5852 -7.5852 -7.2953 -7.2953 2.9769 2.9769 6.1835 6.1835 6.2936 6.2936 7.9257 7.9257 7.9592 7.9592 10.0547 10.0547 13.5381 13.5381 14.5325 14.5325 16.2100 16.2100 17.6732 17.6732 k = 0.4922-0.2842 0.4019 ( 1194 PWs) bands (ev): -7.5876 -7.5876 -7.2906 -7.2906 2.9681 2.9681 6.1957 6.1957 6.3069 6.3069 7.9142 7.9142 7.9468 7.9468 10.0735 10.0735 13.5350 13.5350 14.5361 14.5361 16.1939 16.1939 17.6718 17.6718 k = 0.5000-0.2887 0.4082 ( 1186 PWs) bands (ev): -7.5884 -7.5884 -7.2890 -7.2890 2.9652 2.9652 6.1998 6.1998 6.3113 6.3113 7.9103 7.9103 7.9426 7.9426 10.0798 10.0798 13.5340 13.5340 14.5373 14.5373 16.1886 16.1886 17.6713 17.6713 k = 0.5000-0.2887 0.4082 ( 1186 PWs) bands (ev): -7.5884 -7.5884 -7.2890 -7.2890 2.9652 2.9652 6.1998 6.1998 6.3113 6.3113 7.9103 7.9103 7.9426 7.9426 10.0798 10.0798 13.5340 13.5340 14.5373 14.5373 16.1886 16.1886 17.6713 17.6713 k = 0.5000-0.2797 0.4146 ( 1186 PWs) bands (ev): -7.5882 -7.5882 -7.2892 -7.2892 2.9667 2.9667 6.1989 6.1989 6.3104 6.3104 7.9099 7.9099 7.9422 7.9422 10.0793 10.0793 13.5356 13.5356 14.5374 14.5374 16.1889 16.1889 17.6705 17.6705 k = 0.5000-0.2706 0.4210 ( 1202 PWs) bands (ev): -7.5877 -7.5877 -7.2897 -7.2897 2.9713 2.9713 6.1959 6.1959 6.3080 6.3080 7.9085 7.9085 7.9413 7.9413 10.0777 10.0777 13.5403 13.5403 14.5378 14.5378 16.1900 16.1900 17.6679 17.6679 k = 0.5000-0.2616 0.4274 ( 1196 PWs) bands (ev): -7.5869 -7.5869 -7.2906 -7.2906 2.9789 2.9789 6.1898 6.1898 6.3052 6.3052 7.9057 7.9057 7.9402 7.9402 10.0750 10.0750 13.5480 13.5480 14.5384 14.5384 16.1918 16.1918 17.6628 17.6628 k = 0.5000-0.2526 0.4338 ( 1196 PWs) bands (ev): -7.5857 -7.5857 -7.2918 -7.2918 2.9895 2.9895 6.1791 6.1791 6.3035 6.3035 7.9008 7.9008 7.9397 7.9397 10.0713 10.0713 13.5588 13.5588 14.5392 14.5392 16.1944 16.1944 17.6545 17.6545 k = 0.5000-0.2436 0.4401 ( 1196 PWs) bands (ev): -7.5841 -7.5841 -7.2934 -7.2934 3.0031 3.0031 6.1626 6.1626 6.3044 6.3044 7.8933 7.8933 7.9402 7.9402 10.0665 10.0665 13.5725 13.5725 14.5402 14.5402 16.1977 16.1977 17.6422 17.6422 k = 0.5000-0.2345 0.4465 ( 1196 PWs) bands (ev): -7.5822 -7.5822 -7.2953 -7.2953 3.0197 3.0197 6.1395 6.1395 6.3085 6.3085 7.8832 7.8832 7.9418 7.9418 10.0608 10.0608 13.5890 13.5890 14.5413 14.5413 16.2018 16.2018 17.6256 17.6256 k = 0.5000-0.2255 0.4529 ( 1196 PWs) bands (ev): -7.5800 -7.5800 -7.2976 -7.2976 3.0392 3.0392 6.1101 6.1101 6.3158 6.3158 7.8706 7.8706 7.9444 7.9444 10.0542 10.0542 13.6080 13.6080 14.5425 14.5425 16.2066 16.2066 17.6046 17.6046 k = 0.5000-0.2165 0.4593 ( 1196 PWs) bands (ev): -7.5775 -7.5775 -7.3001 -7.3001 3.0618 3.0618 6.0749 6.0749 6.3262 6.3262 7.8557 7.8557 7.9478 7.9478 10.0467 10.0467 13.6296 13.6296 14.5437 14.5437 16.2122 16.2122 17.5798 17.5798 k = 0.5000-0.2075 0.4657 ( 1196 PWs) bands (ev): -7.5746 -7.5746 -7.3031 -7.3031 3.0872 3.0872 6.0343 6.0343 6.3392 6.3392 7.8386 7.8386 7.9519 7.9519 10.0385 10.0385 13.6534 13.6534 14.5449 14.5449 16.2187 16.2187 17.5515 17.5515 k = 0.5000-0.1985 0.4720 ( 1196 PWs) bands (ev): -7.5715 -7.5715 -7.3063 -7.3063 3.1155 3.1155 5.9888 5.9888 6.3546 6.3546 7.8194 7.8194 7.9566 7.9566 10.0295 10.0295 13.6792 13.6792 14.5460 14.5460 16.2260 16.2260 17.5202 17.5202 k = 0.5000-0.1894 0.4784 ( 1204 PWs) bands (ev): -7.5680 -7.5680 -7.3098 -7.3098 3.1467 3.1467 5.9389 5.9389 6.3721 6.3721 7.7983 7.7983 7.9618 7.9618 10.0198 10.0198 13.7069 13.7069 14.5468 14.5468 16.2341 16.2341 17.4864 17.4864 k = 0.5000-0.1804 0.4848 ( 1204 PWs) bands (ev): -7.5642 -7.5642 -7.3137 -7.3137 3.1806 3.1806 5.8850 5.8850 6.3916 6.3916 7.7753 7.7753 7.9674 7.9674 10.0096 10.0096 13.7363 13.7363 14.5474 14.5474 16.2431 16.2431 17.4503 17.4503 k = 0.5000-0.1714 0.4912 ( 1204 PWs) bands (ev): -7.5602 -7.5602 -7.3178 -7.3178 3.2173 3.2173 5.8275 5.8275 6.4129 6.4129 7.7505 7.7505 7.9734 7.9734 9.9989 9.9989 13.7670 13.7670 14.5476 14.5476 16.2531 16.2531 17.4124 17.4124 k = 0.5000-0.1624 0.4976 ( 1200 PWs) bands (ev): -7.5558 -7.5558 -7.3222 -7.3222 3.2567 3.2567 5.7666 5.7666 6.4360 6.4360 7.7240 7.7240 7.9796 7.9796 9.9879 9.9879 13.7990 13.7990 14.5474 14.5474 16.2639 16.2639 17.3730 17.3730 k = 0.5000-0.1534 0.5039 ( 1196 PWs) bands (ev): -7.5513 -7.5513 -7.3268 -7.3268 3.2988 3.2988 5.7027 5.7027 6.4607 6.4607 7.6959 7.6959 7.9861 7.9861 9.9766 9.9766 13.8319 13.8319 14.5466 14.5466 16.2757 16.2757 17.3323 17.3323 k = 0.5000-0.1443 0.5103 ( 1196 PWs) bands (ev): -7.5464 -7.5464 -7.3317 -7.3317 3.3434 3.3434 5.6361 5.6361 6.4870 6.4870 7.6663 7.6663 7.9927 7.9927 9.9651 9.9651 13.8655 13.8655 14.5451 14.5451 16.2885 16.2885 17.2907 17.2907 k = 0.5000-0.1353 0.5167 ( 1196 PWs) bands (ev): -7.5414 -7.5414 -7.3369 -7.3369 3.3906 3.3906 5.5672 5.5672 6.5148 6.5148 7.6352 7.6352 7.9994 7.9994 9.9535 9.9535 13.8997 13.8997 14.5429 14.5429 16.3024 16.3024 17.2485 17.2485 k = 0.5000-0.1263 0.5231 ( 1196 PWs) bands (ev): -7.5361 -7.5361 -7.3422 -7.3422 3.4401 3.4401 5.4961 5.4961 6.5440 6.5440 7.6028 7.6028 8.0062 8.0062 9.9421 9.9421 13.9343 13.9343 14.5398 14.5398 16.3172 16.3172 17.2057 17.2057 k = 0.5000-0.1173 0.5294 ( 1192 PWs) bands (ev): -7.5306 -7.5306 -7.3477 -7.3477 3.4920 3.4920 5.4233 5.4233 6.5745 6.5745 7.5692 7.5692 8.0129 8.0129 9.9307 9.9307 13.9690 13.9690 14.5358 14.5358 16.3332 16.3332 17.1628 17.1628 k = 0.5000-0.1083 0.5358 ( 1192 PWs) bands (ev): -7.5250 -7.5250 -7.3535 -7.3535 3.5462 3.5462 5.3490 5.3490 6.6063 6.6063 7.5344 7.5344 8.0194 8.0194 9.9197 9.9197 14.0036 14.0036 14.5307 14.5307 16.3502 16.3502 17.1198 17.1198 k = 0.5000-0.0992 0.5422 ( 1200 PWs) bands (ev): -7.5192 -7.5192 -7.3593 -7.3593 3.6024 3.6024 5.2736 5.2736 6.6393 6.6393 7.4985 7.4985 8.0258 8.0258 9.9090 9.9090 14.0381 14.0381 14.5245 14.5245 16.3684 16.3684 17.0770 17.0770 k = 0.5000-0.0902 0.5486 ( 1200 PWs) bands (ev): -7.5133 -7.5133 -7.3653 -7.3653 3.6606 3.6606 5.1973 5.1973 6.6734 6.6734 7.4617 7.4617 8.0319 8.0319 9.8988 9.8988 14.0721 14.0721 14.5171 14.5171 16.3877 16.3877 17.0346 17.0346 k = 0.5000-0.0812 0.5550 ( 1198 PWs) bands (ev): -7.5072 -7.5072 -7.3714 -7.3714 3.7206 3.7206 5.1204 5.1204 6.7086 6.7086 7.4241 7.4241 8.0377 8.0377 9.8892 9.8892 14.1056 14.1056 14.5085 14.5085 16.4082 16.4082 16.9926 16.9926 k = 0.5000-0.0722 0.5613 ( 1202 PWs) bands (ev): -7.5012 -7.5012 -7.3775 -7.3775 3.7821 3.7821 5.0434 5.0434 6.7446 6.7446 7.3857 7.3857 8.0430 8.0430 9.8804 9.8804 14.1384 14.1384 14.4985 14.4985 16.4299 16.4299 16.9514 16.9514 k = 0.5000-0.0631 0.5677 ( 1202 PWs) bands (ev): -7.4951 -7.4951 -7.3837 -7.3837 3.8450 3.8450 4.9666 4.9666 6.7815 6.7815 7.3467 7.3467 8.0479 8.0479 9.8723 9.8723 14.1704 14.1704 14.4871 14.4871 16.4528 16.4528 16.9109 16.9109 k = 0.5000-0.0541 0.5741 ( 1202 PWs) bands (ev): -7.4891 -7.4891 -7.3897 -7.3897 3.9087 3.9087 4.8906 4.8906 6.8192 6.8192 7.3072 7.3072 8.0523 8.0523 9.8651 9.8651 14.2014 14.2014 14.4742 14.4742 16.4769 16.4769 16.8713 16.8713 k = 0.5000-0.0451 0.5805 ( 1202 PWs) bands (ev): -7.4832 -7.4832 -7.3956 -7.3956 3.9726 3.9726 4.8161 4.8161 6.8574 6.8574 7.2673 7.2673 8.0562 8.0562 9.8589 9.8589 14.2313 14.2313 14.4600 14.4600 16.5021 16.5021 16.8328 16.8328 k = 0.5000-0.0361 0.5869 ( 1204 PWs) bands (ev): -7.4776 -7.4776 -7.4012 -7.4012 4.0357 4.0357 4.7443 4.7443 6.8961 6.8961 7.2273 7.2273 8.0594 8.0594 9.8537 9.8537 14.2600 14.2600 14.4442 14.4442 16.5284 16.5284 16.7954 16.7954 k = 0.5000-0.0271 0.5932 ( 1208 PWs) bands (ev): -7.4726 -7.4726 -7.4063 -7.4063 4.0961 4.0961 4.6770 4.6770 6.9350 6.9350 7.1874 7.1874 8.0619 8.0619 9.8496 9.8496 14.2873 14.2873 14.4271 14.4271 16.5556 16.5556 16.7596 16.7596 k = 0.5000-0.0180 0.5996 ( 1208 PWs) bands (ev): -7.4684 -7.4684 -7.4105 -7.4105 4.1501 4.1501 4.6180 4.6180 6.9734 6.9734 7.1482 7.1482 8.0637 8.0637 9.8466 9.8466 14.3129 14.3129 14.4089 14.4089 16.5832 16.5832 16.7258 16.7258 k = 0.5000-0.0090 0.6060 ( 1216 PWs) bands (ev): -7.4656 -7.4656 -7.4134 -7.4134 4.1906 4.1906 4.5745 4.5745 7.0093 7.0093 7.1119 7.1119 8.0648 8.0648 9.8448 9.8448 14.3358 14.3358 14.3903 14.3903 16.6091 16.6091 16.6961 16.6961 k = 0.5000-0.0000 0.6124 ( 1216 PWs) bands (ev): -7.4646 -7.4646 -7.4144 -7.4144 4.2063 4.2063 4.5578 4.5578 7.0296 7.0296 7.0914 7.0914 8.0652 8.0652 9.8442 9.8442 14.3489 14.3489 14.3787 14.3787 16.6233 16.6233 16.6807 16.6807 k = 0.5000-0.0000 0.6124 ( 1216 PWs) bands (ev): -7.4646 -7.4646 -7.4144 -7.4144 4.2063 4.2063 4.5578 4.5578 7.0296 7.0296 7.0914 7.0914 8.0652 8.0652 9.8442 9.8442 14.3489 14.3489 14.3787 14.3787 16.6233 16.6233 16.6807 16.6807 k = 0.4946 0.0094 0.6124 ( 1216 PWs) bands (ev): -7.4652 -7.4652 -7.4139 -7.4139 4.1986 4.1986 4.5671 4.5671 7.0181 7.0181 7.1008 7.1008 8.0668 8.0668 9.8429 9.8429 14.3404 14.3404 14.3856 14.3856 16.6166 16.6166 16.6896 16.6896 k = 0.4891 0.0188 0.6124 ( 1216 PWs) bands (ev): -7.4672 -7.4672 -7.4124 -7.4124 4.1773 4.1773 4.5932 4.5932 6.9946 6.9946 7.1178 7.1178 8.0715 8.0715 9.8394 9.8394 14.3223 14.3223 14.3988 14.3988 16.6030 16.6030 16.7095 16.7095 k = 0.4837 0.0282 0.6124 ( 1204 PWs) bands (ev): -7.4705 -7.4705 -7.4099 -7.4099 4.1467 4.1467 4.6319 4.6319 6.9673 6.9673 7.1342 7.1342 8.0791 8.0791 9.8338 9.8338 14.3000 14.3000 14.4132 14.4132 16.5888 16.5888 16.7339 16.7339 k = 0.4783 0.0377 0.6124 ( 1200 PWs) bands (ev): -7.4750 -7.4750 -7.4064 -7.4064 4.1106 4.1106 4.6793 4.6793 6.9382 6.9382 7.1481 7.1481 8.0893 8.0893 9.8266 9.8266 14.2746 14.2746 14.4279 14.4279 16.5758 16.5758 16.7604 16.7604 k = 0.4728 0.0471 0.6124 ( 1201 PWs) bands (ev): -7.4803 -7.4803 -7.4023 -7.4023 4.0719 4.0719 4.7326 4.7326 6.9078 6.9078 7.1591 7.1591 8.1018 8.1018 9.8179 9.8179 14.2469 14.2469 14.4423 14.4423 16.5644 16.5644 16.7880 16.7880 k = 0.4674 0.0565 0.6124 ( 1197 PWs) bands (ev): -7.4863 -7.4863 -7.3977 -7.3977 4.0323 4.0323 4.7899 4.7899 6.8761 6.8761 7.1675 7.1675 8.1163 8.1163 9.8080 9.8080 14.2173 14.2173 14.4565 14.4565 16.5548 16.5548 16.8161 16.8161 k = 0.4620 0.0659 0.6124 ( 1199 PWs) bands (ev): -7.4927 -7.4927 -7.3928 -7.3928 3.9928 3.9928 4.8503 4.8503 6.8432 6.8432 7.1734 7.1734 8.1321 8.1321 9.7974 9.7974 14.1862 14.1862 14.4703 14.4703 16.5470 16.5470 16.8441 16.8441 k = 0.4565 0.0753 0.6124 ( 1199 PWs) bands (ev): -7.4994 -7.4994 -7.3877 -7.3877 3.9542 3.9542 4.9128 4.9128 6.8091 6.8091 7.1772 7.1772 8.1491 8.1491 9.7861 9.7861 14.1541 14.1541 14.4836 14.4836 16.5408 16.5408 16.8717 16.8717 k = 0.4511 0.0847 0.6124 ( 1197 PWs) bands (ev): -7.5063 -7.5063 -7.3825 -7.3825 3.9169 3.9169 4.9768 4.9768 6.7737 6.7737 7.1792 7.1792 8.1666 8.1666 9.7745 9.7745 14.1215 14.1215 14.4965 14.4965 16.5360 16.5360 16.8985 16.8985 k = 0.4457 0.0941 0.6124 ( 1197 PWs) bands (ev): -7.5131 -7.5131 -7.3774 -7.3774 3.8814 3.8814 5.0418 5.0418 6.7371 6.7371 7.1797 7.1797 8.1843 8.1843 9.7628 9.7628 14.0887 14.0887 14.5088 14.5088 16.5324 16.5324 16.9242 16.9242 k = 0.4402 0.1035 0.6124 ( 1197 PWs) bands (ev): -7.5198 -7.5198 -7.3724 -7.3724 3.8478 3.8478 5.1074 5.1074 6.6993 6.6993 7.1792 7.1792 8.2018 8.2018 9.7512 9.7512 14.0564 14.0564 14.5205 14.5205 16.5299 16.5299 16.9485 16.9485 k = 0.4348 0.1130 0.6124 ( 1197 PWs) bands (ev): -7.5263 -7.5263 -7.3676 -7.3676 3.8164 3.8164 5.1732 5.1732 6.6604 6.6604 7.1778 7.1778 8.2189 8.2189 9.7399 9.7399 14.0248 14.0248 14.5316 14.5316 16.5283 16.5283 16.9713 16.9713 k = 0.4293 0.1224 0.6124 ( 1197 PWs) bands (ev): -7.5325 -7.5325 -7.3630 -7.3630 3.7873 3.7873 5.2387 5.2387 6.6204 6.6204 7.1758 7.1758 8.2352 8.2352 9.7290 9.7290 13.9944 13.9944 14.5419 14.5419 16.5273 16.5273 16.9922 16.9922 k = 0.4239 0.1318 0.6124 ( 1199 PWs) bands (ev): -7.5384 -7.5384 -7.3587 -7.3587 3.7607 3.7607 5.3034 5.3034 6.5796 6.5796 7.1734 7.1734 8.2505 8.2505 9.7188 9.7188 13.9656 13.9656 14.5515 14.5515 16.5270 16.5270 17.0113 17.0113 k = 0.4185 0.1412 0.6124 ( 1193 PWs) bands (ev): -7.5438 -7.5438 -7.3547 -7.3547 3.7367 3.7367 5.3668 5.3668 6.5383 6.5383 7.1709 7.1709 8.2646 8.2646 9.7094 9.7094 13.9388 13.9388 14.5602 14.5602 16.5270 16.5270 17.0284 17.0284 k = 0.4130 0.1506 0.6124 ( 1193 PWs) bands (ev): -7.5487 -7.5487 -7.3511 -7.3511 3.7153 3.7153 5.4283 5.4283 6.4968 6.4968 7.1683 7.1683 8.2774 8.2774 9.7009 9.7009 13.9144 13.9144 14.5680 14.5680 16.5273 16.5273 17.0434 17.0434 k = 0.4076 0.1600 0.6124 ( 1195 PWs) bands (ev): -7.5530 -7.5530 -7.3479 -7.3479 3.6966 3.6966 5.4871 5.4871 6.4557 6.4557 7.1658 7.1658 8.2887 8.2887 9.6933 9.6933 13.8926 13.8926 14.5749 14.5749 16.5278 16.5278 17.0564 17.0564 k = 0.4022 0.1694 0.6124 ( 1198 PWs) bands (ev): -7.5568 -7.5568 -7.3452 -7.3452 3.6808 3.6808 5.5421 5.5421 6.4160 6.4160 7.1636 7.1636 8.2983 8.2983 9.6867 9.6867 13.8736 13.8736 14.5808 14.5808 16.5283 16.5283 17.0674 17.0674 k = 0.3967 0.1789 0.6124 ( 1198 PWs) bands (ev): -7.5599 -7.5599 -7.3429 -7.3429 3.6677 3.6677 5.5919 5.5919 6.3789 6.3789 7.1616 7.1616 8.3064 8.3064 9.6813 9.6813 13.8578 13.8578 14.5857 14.5857 16.5289 16.5289 17.0763 17.0763 k = 0.3913 0.1883 0.6124 ( 1196 PWs) bands (ev): -7.5624 -7.5624 -7.3411 -7.3411 3.6575 3.6575 5.6348 5.6348 6.3460 6.3460 7.1600 7.1600 8.3126 8.3126 9.6771 9.6771 13.8454 13.8454 14.5896 14.5896 16.5293 16.5293 17.0832 17.0832 k = 0.3859 0.1977 0.6124 ( 1204 PWs) bands (ev): -7.5642 -7.5642 -7.3398 -7.3398 3.6502 3.6502 5.6684 5.6684 6.3197 6.3197 7.1588 7.1588 8.3172 8.3172 9.6740 9.6740 13.8363 13.8363 14.5923 14.5923 16.5297 16.5297 17.0881 17.0881 k = 0.3804 0.2071 0.6124 ( 1202 PWs) bands (ev): -7.5653 -7.5653 -7.3390 -7.3390 3.6458 3.6458 5.6901 5.6901 6.3024 6.3024 7.1581 7.1581 8.3199 8.3199 9.6722 9.6722 13.8309 13.8309 14.5940 14.5940 16.5300 16.5300 17.0911 17.0911 k = 0.3750 0.2165 0.6124 ( 1202 PWs) bands (ev): -7.5656 -7.5656 -7.3388 -7.3388 3.6444 3.6444 5.6976 5.6976 6.2963 6.2963 7.1579 7.1579 8.3208 8.3208 9.6715 9.6715 13.8291 13.8291 14.5946 14.5946 16.5300 16.5300 17.0920 17.0920 k = 0.3750 0.2165 0.6124 ( 1202 PWs) bands (ev): -7.5656 -7.5656 -7.3388 -7.3388 3.6444 3.6444 5.6976 5.6976 6.2963 6.2963 7.1579 7.1579 8.3208 8.3208 9.6715 9.6715 13.8291 13.8291 14.5946 14.5946 16.5300 16.5300 17.0920 17.0920 k = 0.3695 0.2133 0.6034 ( 1202 PWs) bands (ev): -7.5692 -7.5692 -7.3398 -7.3398 3.6938 3.6938 5.6769 5.6769 6.3033 6.3033 7.0960 7.0960 8.3505 8.3505 9.6251 9.6251 13.8244 13.8244 14.5987 14.5987 16.5663 16.5663 17.0718 17.0718 k = 0.3640 0.2101 0.5944 ( 1204 PWs) bands (ev): -7.5738 -7.5738 -7.3403 -7.3403 3.7429 3.7429 5.6597 5.6597 6.3112 6.3112 7.0326 7.0326 8.3803 8.3803 9.5755 9.5755 13.8168 13.8168 14.6029 14.6029 16.6035 16.6035 17.0547 17.0547 k = 0.3585 0.2070 0.5854 ( 1208 PWs) bands (ev): -7.5794 -7.5794 -7.3402 -7.3402 3.7913 3.7913 5.6463 5.6463 6.3200 6.3200 6.9678 6.9678 8.4102 8.4102 9.5230 9.5230 13.8066 13.8066 14.6069 14.6069 16.6413 16.6413 17.0409 17.0409 k = 0.3529 0.2038 0.5764 ( 1204 PWs) bands (ev): -7.5862 -7.5862 -7.3395 -7.3395 3.8386 3.8386 5.6372 5.6372 6.3299 6.3299 6.9017 6.9017 8.4399 8.4399 9.4676 9.4676 13.7939 13.7939 14.6109 14.6109 16.6793 16.6793 17.0305 17.0305 k = 0.3474 0.2006 0.5673 ( 1196 PWs) bands (ev): -7.5941 -7.5941 -7.3382 -7.3382 3.8844 3.8844 5.6328 5.6328 6.3410 6.3410 6.8345 6.8345 8.4690 8.4690 9.4095 9.4095 13.7790 13.7790 14.6147 14.6147 16.7171 16.7171 17.0236 17.0236 k = 0.3419 0.1974 0.5583 ( 1196 PWs) bands (ev): -7.6034 -7.6034 -7.3361 -7.3361 3.9282 3.9282 5.6334 5.6334 6.3531 6.3531 6.7661 6.7661 8.4973 8.4973 9.3491 9.3491 13.7622 13.7622 14.6182 14.6182 16.7544 16.7544 17.0202 17.0202 k = 0.3364 0.1942 0.5493 ( 1196 PWs) bands (ev): -7.6139 -7.6139 -7.3333 -7.3333 3.9698 3.9698 5.6392 5.6392 6.3665 6.3665 6.6969 6.6969 8.5240 8.5240 9.2869 9.2869 13.7437 13.7437 14.6216 14.6216 16.7908 16.7908 17.0204 17.0204 k = 0.3309 0.1910 0.5403 ( 1196 PWs) bands (ev): -7.6258 -7.6258 -7.3297 -7.3297 4.0089 4.0089 5.6506 5.6506 6.3811 6.3811 6.6268 6.6268 8.5484 8.5484 9.2236 9.2236 13.7238 13.7238 14.6246 14.6246 16.8259 16.8259 17.0241 17.0241 k = 0.3254 0.1879 0.5313 ( 1196 PWs) bands (ev): -7.6392 -7.6392 -7.3252 -7.3252 4.0451 4.0451 5.6676 5.6676 6.3971 6.3971 6.5560 6.5560 8.5691 8.5691 9.1605 9.1605 13.7030 13.7030 14.6273 14.6273 16.8595 16.8595 17.0314 17.0314 k = 0.3199 0.1847 0.5223 ( 1196 PWs) bands (ev): -7.6540 -7.6540 -7.3198 -7.3198 4.0783 4.0783 5.6903 5.6903 6.4143 6.4143 6.4846 6.4846 8.5840 8.5840 9.0998 9.0998 13.6815 13.6815 14.6295 14.6295 16.8912 16.8912 17.0422 17.0422 k = 0.3143 0.1815 0.5133 ( 1196 PWs) bands (ev): -7.6704 -7.6704 -7.3134 -7.3134 4.1085 4.1085 5.7186 5.7186 6.4118 6.4118 6.4339 6.4339 8.5899 8.5899 9.0447 9.0447 13.6596 13.6596 14.6313 14.6313 16.9208 16.9208 17.0564 17.0564 k = 0.3088 0.1783 0.5043 ( 1200 PWs) bands (ev): -7.6882 -7.6882 -7.3061 -7.3061 4.1356 4.1356 5.7523 5.7523 6.3400 6.3400 6.4536 6.4536 8.5822 8.5822 8.9998 8.9998 13.6377 13.6377 14.6326 14.6326 16.9481 16.9481 17.0740 17.0740 k = 0.3033 0.1751 0.4953 ( 1204 PWs) bands (ev): -7.7076 -7.7076 -7.2976 -7.2976 4.1598 4.1598 5.7912 5.7912 6.2673 6.2673 6.4753 6.4753 8.5563 8.5563 8.9697 8.9697 13.6161 13.6161 14.6333 14.6333 16.9729 16.9729 17.0949 17.0949 k = 0.2978 0.1719 0.4863 ( 1204 PWs) bands (ev): -7.7285 -7.7285 -7.2881 -7.2881 4.1811 4.1811 5.8348 5.8348 6.1944 6.1944 6.4985 6.4985 8.5107 8.5107 8.9560 8.9560 13.5951 13.5951 14.6333 14.6333 16.9952 16.9952 17.1191 17.1191 k = 0.2923 0.1687 0.4773 ( 1203 PWs) bands (ev): -7.7510 -7.7510 -7.2775 -7.2775 4.1999 4.1999 5.8827 5.8827 6.1214 6.1214 6.5234 6.5234 8.4479 8.4479 8.9561 8.9561 13.5749 13.5749 14.6327 14.6327 17.0148 17.0148 17.1463 17.1463 k = 0.2868 0.1656 0.4683 ( 1193 PWs) bands (ev): -7.7750 -7.7750 -7.2657 -7.2657 4.2162 4.2162 5.9345 5.9345 6.0485 6.0485 6.5500 6.5500 8.3721 8.3721 8.9659 8.9659 13.5558 13.5558 14.6312 14.6312 17.0319 17.0319 17.1765 17.1765 k = 0.2812 0.1624 0.4593 ( 1197 PWs) bands (ev): -7.8006 -7.8006 -7.2528 -7.2528 4.2303 4.2303 5.9730 5.9730 5.9924 5.9924 6.5782 6.5782 8.2871 8.2871 8.9817 8.9817 13.5381 13.5381 14.6289 14.6289 17.0465 17.0465 17.2097 17.2097 k = 0.2757 0.1592 0.4503 ( 1197 PWs) bands (ev): -7.8276 -7.8276 -7.2386 -7.2386 4.2425 4.2425 5.9020 5.9020 6.0488 6.0488 6.6081 6.6081 8.1954 8.1954 9.0012 9.0012 13.5220 13.5220 14.6257 14.6257 17.0588 17.0588 17.2456 17.2456 k = 0.2702 0.1560 0.4413 ( 1201 PWs) bands (ev): -7.8562 -7.8562 -7.2233 -7.2233 4.2530 4.2530 5.8295 5.8295 6.1096 6.1096 6.6398 6.6398 8.0985 8.0985 9.0227 9.0227 13.5075 13.5075 14.6214 14.6214 17.0689 17.0689 17.2843 17.2843 k = 0.2647 0.1528 0.4323 ( 1201 PWs) bands (ev): -7.8861 -7.8861 -7.2067 -7.2067 4.2619 4.2619 5.7572 5.7572 6.1725 6.1725 6.6732 6.6732 7.9976 7.9976 9.0453 9.0453 13.4949 13.4949 14.6160 14.6160 17.0771 17.0771 17.3255 17.3255 k = 0.2592 0.1496 0.4233 ( 1201 PWs) bands (ev): -7.9174 -7.9174 -7.1888 -7.1888 4.2694 4.2694 5.6853 5.6853 6.2373 6.2373 6.7085 6.7085 7.8934 7.8934 9.0684 9.0684 13.4842 13.4842 14.6095 14.6095 17.0837 17.0837 17.3693 17.3693 k = 0.2537 0.1465 0.4143 ( 1203 PWs) bands (ev): -7.9500 -7.9500 -7.1698 -7.1698 4.2755 4.2755 5.6139 5.6139 6.3034 6.3034 6.7456 6.7456 7.7864 7.7864 9.0914 9.0914 13.4755 13.4755 14.6018 14.6018 17.0891 17.0891 17.4155 17.4155 k = 0.2482 0.1433 0.4052 ( 1203 PWs) bands (ev): -7.9839 -7.9839 -7.1495 -7.1495 4.2805 4.2805 5.5430 5.5430 6.3708 6.3708 6.7845 6.7845 7.6770 7.6770 9.1142 9.1142 13.4687 13.4687 14.5927 14.5927 17.0936 17.0936 17.4640 17.4640 k = 0.2426 0.1401 0.3962 ( 1201 PWs) bands (ev): -8.0190 -8.0190 -7.1279 -7.1279 4.2842 4.2842 5.4727 5.4727 6.4390 6.4390 6.8252 6.8252 7.5656 7.5656 9.1365 9.1365 13.4638 13.4638 14.5823 14.5823 17.0977 17.0977 17.5148 17.5148 k = 0.2371 0.1369 0.3872 ( 1197 PWs) bands (ev): -8.0553 -8.0553 -7.1050 -7.1050 4.2868 4.2868 5.4031 5.4031 6.5079 6.5079 6.8678 6.8678 7.4524 7.4524 9.1582 9.1582 13.4606 13.4606 14.5703 14.5703 17.1019 17.1019 17.5678 17.5678 k = 0.2316 0.1337 0.3782 ( 1199 PWs) bands (ev): -8.0926 -8.0926 -7.0810 -7.0810 4.2883 4.2883 5.3343 5.3343 6.5774 6.5774 6.9121 6.9121 7.3377 7.3377 9.1790 9.1790 13.4591 13.4591 14.5568 14.5568 17.1065 17.1065 17.6229 17.6229 k = 0.2261 0.1305 0.3692 ( 1199 PWs) bands (ev): -8.1308 -8.1308 -7.0557 -7.0557 4.2885 4.2885 5.2663 5.2663 6.6475 6.6475 6.9581 6.9581 7.2221 7.2221 9.1990 9.1990 13.4589 13.4589 14.5417 14.5417 17.1121 17.1121 17.6801 17.6801 k = 0.2206 0.1274 0.3602 ( 1199 PWs) bands (ev): -8.1700 -8.1700 -7.0292 -7.0292 4.2876 4.2876 5.1992 5.1992 6.7179 6.7179 7.0042 7.0042 7.1070 7.1070 9.2179 9.2179 13.4599 13.4599 14.5248 14.5248 17.1191 17.1191 17.7393 17.7393 k = 0.2151 0.1242 0.3512 ( 1207 PWs) bands (ev): -8.2099 -8.2099 -7.0016 -7.0016 4.2854 4.2854 5.1330 5.1330 6.7887 6.7887 6.9807 6.9807 7.0626 7.0626 9.2359 9.2359 13.4617 13.4617 14.5062 14.5062 17.1280 17.1280 17.8004 17.8004 k = 0.2096 0.1210 0.3422 ( 1207 PWs) bands (ev): -8.2505 -8.2505 -6.9728 -6.9728 4.2819 4.2819 5.0679 5.0679 6.8573 6.8573 6.8677 6.8677 7.1116 7.1116 9.2529 9.2529 13.4640 13.4640 14.4857 14.4857 17.1391 17.1391 17.8634 17.8634 k = 0.2040 0.1178 0.3332 ( 1207 PWs) bands (ev): -8.2917 -8.2917 -6.9429 -6.9429 4.2771 4.2771 5.0038 5.0038 6.7459 6.7459 6.9320 6.9320 7.1649 7.1649 9.2687 9.2687 13.4666 13.4666 14.4633 14.4633 17.1527 17.1527 17.9283 17.9283 k = 0.1985 0.1146 0.3242 ( 1207 PWs) bands (ev): -8.3335 -8.3335 -6.9119 -6.9119 4.2709 4.2709 4.9408 4.9408 6.6265 6.6265 7.0041 7.0041 7.2204 7.2204 9.2834 9.2834 13.4689 13.4689 14.4390 14.4390 17.1692 17.1692 17.9949 17.9949 k = 0.1930 0.1114 0.3152 ( 1207 PWs) bands (ev): -8.3756 -8.3756 -6.8799 -6.8799 4.2633 4.2633 4.8791 4.8791 6.5067 6.5067 7.0769 7.0769 7.2778 7.2778 9.2970 9.2970 13.4708 13.4708 14.4126 14.4126 17.1886 17.1886 18.0632 18.0632 k = 0.1875 0.1083 0.3062 ( 1203 PWs) bands (ev): -8.4181 -8.4181 -6.8470 -6.8470 4.2543 4.2543 4.8185 4.8185 6.3869 6.3869 7.1502 7.1502 7.3371 7.3371 9.3095 9.3095 13.4719 13.4719 14.3841 14.3841 17.2111 17.2111 18.1333 18.1333 k = 0.1820 0.1051 0.2972 ( 1205 PWs) bands (ev): -8.4607 -8.4607 -6.8131 -6.8131 4.2439 4.2439 4.7592 4.7592 6.2673 6.2673 7.2242 7.2242 7.3981 7.3981 9.3209 9.3209 13.4718 13.4718 14.3535 14.3535 17.2366 17.2366 18.2049 18.2049 k = 0.1765 0.1019 0.2882 ( 1205 PWs) bands (ev): -8.5034 -8.5034 -6.7783 -6.7783 4.2322 4.2322 4.7013 4.7013 6.1480 6.1480 7.2990 7.2990 7.4608 7.4608 9.3312 9.3312 13.4703 13.4703 14.3208 14.3208 17.2649 17.2649 18.2782 18.2782 k = 0.1710 0.0987 0.2792 ( 1201 PWs) bands (ev): -8.5462 -8.5462 -6.7428 -6.7428 4.2190 4.2190 4.6447 4.6447 6.0293 6.0293 7.3745 7.3745 7.5251 7.5251 9.3404 9.3404 13.4672 13.4672 14.2858 14.2858 17.2957 17.2957 18.3529 18.3529 k = 0.1654 0.0955 0.2702 ( 1209 PWs) bands (ev): -8.5888 -8.5888 -6.7065 -6.7065 4.2046 4.2046 4.5895 4.5895 5.9114 5.9114 7.4508 7.4508 7.5910 7.5910 9.3486 9.3486 13.4622 13.4622 14.2487 14.2487 17.3284 17.3284 18.4290 18.4290 k = 0.1599 0.0923 0.2612 ( 1201 PWs) bands (ev): -8.6312 -8.6312 -6.6696 -6.6696 4.1889 4.1889 4.5357 4.5357 5.7945 5.7945 7.5280 7.5280 7.6584 7.6584 9.3558 9.3558 13.4553 13.4553 14.2095 14.2095 17.3624 17.3624 18.5064 18.5064 k = 0.1544 0.0891 0.2522 ( 1213 PWs) bands (ev): -8.6732 -8.6732 -6.6322 -6.6322 4.1720 4.1720 4.4835 4.4835 5.6787 5.6787 7.6059 7.6059 7.7272 7.7272 9.3620 9.3620 13.4463 13.4463 14.1680 14.1680 17.3968 17.3968 18.5851 18.5851 k = 0.1489 0.0860 0.2431 ( 1213 PWs) bands (ev): -8.7149 -8.7149 -6.5943 -6.5943 4.1541 4.1541 4.4327 4.4327 5.5643 5.5643 7.6847 7.6847 7.7974 7.7974 9.3673 9.3673 13.4353 13.4353 14.1244 14.1244 17.4305 17.4305 18.6649 18.6649 k = 0.1434 0.0828 0.2341 ( 1213 PWs) bands (ev): -8.7560 -8.7560 -6.5561 -6.5561 4.1352 4.1352 4.3835 4.3835 5.4514 5.4514 7.7641 7.7641 7.8688 7.8688 9.3717 9.3717 13.4221 13.4221 14.0788 14.0788 17.4623 17.4623 18.7457 18.7457 k = 0.1379 0.0796 0.2251 ( 1221 PWs) bands (ev): -8.7965 -8.7965 -6.5176 -6.5176 4.1155 4.1155 4.3359 4.3359 5.3402 5.3402 7.8442 7.8442 7.9413 7.9413 9.3753 9.3753 13.4069 13.4069 14.0310 14.0310 17.4909 17.4909 18.8274 18.8274 k = 0.1324 0.0764 0.2161 ( 1217 PWs) bands (ev): -8.8363 -8.8363 -6.4790 -6.4790 4.0950 4.0950 4.2900 4.2900 5.2310 5.2310 7.9249 7.9249 8.0149 8.0149 9.3781 9.3781 13.3898 13.3898 13.9814 13.9814 17.5148 17.5148 18.9098 18.9098 k = 0.1268 0.0732 0.2071 ( 1217 PWs) bands (ev): -8.8752 -8.8752 -6.4403 -6.4403 4.0740 4.0740 4.2457 4.2457 5.1240 5.1240 8.0060 8.0060 8.0894 8.0894 9.3802 9.3802 13.3708 13.3708 13.9299 13.9299 17.5327 17.5327 18.9928 18.9928 k = 0.1213 0.0700 0.1981 ( 1217 PWs) bands (ev): -8.9133 -8.9133 -6.4018 -6.4018 4.0525 4.0525 4.2030 4.2030 5.0193 5.0193 8.0873 8.0873 8.1646 8.1646 9.3817 9.3817 13.3501 13.3501 13.8768 13.8768 17.5433 17.5433 19.0761 19.0761 k = 0.1158 0.0669 0.1891 ( 1219 PWs) bands (ev): -8.9503 -8.9503 -6.3635 -6.3635 4.0308 4.0308 4.1621 4.1621 4.9172 4.9172 8.1687 8.1687 8.2404 8.2404 9.3825 9.3825 13.3278 13.3278 13.8220 13.8220 17.5456 17.5456 19.1595 19.1595 k = 0.1103 0.0637 0.1801 ( 1209 PWs) bands (ev): -8.9862 -8.9862 -6.3256 -6.3256 4.0088 4.0088 4.1230 4.1230 4.8179 4.8179 8.2499 8.2499 8.3166 8.3166 9.3829 9.3829 13.3042 13.3042 13.7659 13.7659 17.5392 17.5392 19.2429 19.2429 k = 0.1048 0.0605 0.1711 ( 1213 PWs) bands (ev): -9.0210 -9.0210 -6.2882 -6.2882 3.9869 3.9869 4.0855 4.0855 4.7217 4.7217 8.3307 8.3307 8.3930 8.3930 9.3828 9.3828 13.2793 13.2793 13.7086 13.7086 17.5239 17.5239 19.3259 19.3259 k = 0.0993 0.0573 0.1621 ( 1219 PWs) bands (ev): -9.0545 -9.0545 -6.2514 -6.2514 3.9652 3.9652 4.0499 4.0499 4.6286 4.6286 8.4108 8.4108 8.4693 8.4693 9.3822 9.3822 13.2535 13.2535 13.6503 13.6503 17.5001 17.5001 19.4082 19.4082 k = 0.0938 0.0541 0.1531 ( 1215 PWs) bands (ev): -9.0867 -9.0867 -6.2155 -6.2155 3.9437 3.9437 4.0161 4.0161 4.5390 4.5390 8.4899 8.4899 8.5455 8.5455 9.3814 9.3814 13.2268 13.2268 13.5914 13.5914 17.4687 17.4687 19.4895 19.4895 k = 0.0882 0.0509 0.1441 ( 1215 PWs) bands (ev): -9.1174 -9.1174 -6.1805 -6.1805 3.9226 3.9226 3.9841 3.9841 4.4531 4.4531 8.5678 8.5678 8.6210 8.6210 9.3802 9.3802 13.1995 13.1995 13.5321 13.5321 17.4307 17.4307 19.5696 19.5696 k = 0.0827 0.0478 0.1351 ( 1219 PWs) bands (ev): -9.1467 -9.1467 -6.1466 -6.1466 3.9021 3.9021 3.9539 3.9539 4.3710 4.3710 8.6440 8.6440 8.6956 8.6956 9.3789 9.3789 13.1719 13.1719 13.4727 13.4727 17.3874 17.3874 19.6479 19.6479 k = 0.0772 0.0446 0.1261 ( 1219 PWs) bands (ev): -9.1743 -9.1743 -6.1140 -6.1140 3.8823 3.8823 3.9256 3.9256 4.2930 4.2930 8.7183 8.7183 8.7689 8.7689 9.3774 9.3774 13.1440 13.1440 13.4136 13.4136 17.3404 17.3404 19.7242 19.7242 k = 0.0717 0.0414 0.1171 ( 1219 PWs) bands (ev): -9.2004 -9.2004 -6.0827 -6.0827 3.8634 3.8634 3.8992 3.8992 4.2193 4.2193 8.7902 8.7902 8.8405 8.8405 9.3758 9.3758 13.1163 13.1163 13.3553 13.3553 17.2908 17.2908 19.7981 19.7981 k = 0.0662 0.0382 0.1081 ( 1227 PWs) bands (ev): -9.2248 -9.2248 -6.0531 -6.0531 3.8453 3.8453 3.8747 3.8747 4.1502 4.1502 8.8595 8.8595 8.9099 8.9099 9.3742 9.3742 13.0890 13.0890 13.2980 13.2980 17.2400 17.2400 19.8691 19.8693 k = 0.0607 0.0350 0.0991 ( 1227 PWs) bands (ev): -9.2475 -9.2475 -6.0252 -6.0252 3.8283 3.8283 3.8521 3.8521 4.0857 4.0857 8.9256 8.9256 8.9766 8.9766 9.3727 9.3727 13.0622 13.0622 13.2424 13.2424 17.1893 17.1893 19.9370 19.9370 k = 0.0551 0.0318 0.0901 ( 1227 PWs) bands (ev): -9.2683 -9.2683 -5.9991 -5.9991 3.8124 3.8124 3.8314 3.8314 4.0261 4.0261 8.9881 8.9881 9.0400 9.0400 9.3712 9.3712 13.0363 13.0363 13.1889 13.1889 17.1396 17.1396 20.0011 20.0011 k = 0.0496 0.0287 0.0810 ( 1231 PWs) bands (ev): -9.2873 -9.2873 -5.9750 -5.9750 3.7977 3.7977 3.8127 3.8127 3.9716 3.9716 9.0466 9.0466 9.0997 9.0997 9.3700 9.3700 13.0116 13.0116 13.1381 13.1381 17.0919 17.0919 20.0612 20.0612 k = 0.0441 0.0255 0.0720 ( 1237 PWs) bands (ev): -9.3045 -9.3045 -5.9531 -5.9531 3.7844 3.7844 3.7959 3.7959 3.9223 3.9223 9.1004 9.1004 9.1551 9.1551 9.3692 9.3692 12.9883 12.9883 13.0904 13.0904 17.0471 17.0471 20.1167 20.1169 k = 0.0386 0.0223 0.0630 ( 1237 PWs) bands (ev): -9.3197 -9.3197 -5.9334 -5.9334 3.7724 3.7724 3.7811 3.7811 3.8784 3.8784 9.1491 9.1491 9.2056 9.2056 9.3687 9.3687 12.9669 12.9669 13.0466 13.0466 17.0059 17.0059 20.1672 20.1672 k = 0.0331 0.0191 0.0540 ( 1243 PWs) bands (ev): -9.3330 -9.3330 -5.9161 -5.9161 3.7619 3.7619 3.7683 3.7683 3.8401 3.8401 9.1919 9.1919 9.2507 9.2507 9.3689 9.3689 12.9475 12.9475 13.0071 13.0071 16.9690 16.9690 20.2121 20.2122 k = 0.0276 0.0159 0.0450 ( 1243 PWs) bands (ev): -9.3442 -9.3442 -5.9013 -5.9013 3.7528 3.7528 3.7574 3.7574 3.8074 3.8074 9.2281 9.2281 9.2899 9.2899 9.3700 9.3700 12.9305 12.9305 12.9725 12.9725 16.9369 16.9369 20.2511 20.2511 k = 0.0221 0.0127 0.0360 ( 1243 PWs) bands (ev): -9.3535 -9.3535 -5.8891 -5.8891 3.7453 3.7453 3.7486 3.7486 3.7806 3.7806 9.2573 9.2573 9.3227 9.3227 9.3721 9.3721 12.9161 12.9161 12.9434 12.9434 16.9100 16.9100 20.2836 20.2841 k = 0.0165 0.0096 0.0270 ( 1243 PWs) bands (ev): -9.3607 -9.3607 -5.8794 -5.8794 3.7393 3.7393 3.7418 3.7418 3.7596 3.7596 9.2789 9.2789 9.3487 9.3487 9.3752 9.3752 12.9047 12.9047 12.9202 12.9202 16.8887 16.8887 20.3093 20.3097 k = 0.0110 0.0064 0.0180 ( 1243 PWs) bands (ev): -9.3659 -9.3659 -5.8725 -5.8725 3.7347 3.7347 3.7371 3.7371 3.7447 3.7447 9.2933 9.2933 9.3676 9.3676 9.3788 9.3788 12.8964 12.8964 12.9033 12.9033 16.8733 16.8733 20.3278 20.3284 k = 0.0055 0.0032 0.0090 ( 1243 PWs) bands (ev): -9.3690 -9.3690 -5.8684 -5.8684 3.7317 3.7317 3.7343 3.7343 3.7360 3.7360 9.3012 9.3012 9.3790 9.3790 9.3817 9.3817 12.8913 12.8913 12.8930 12.8930 16.8639 16.8639 20.3394 20.3408 k = 0.0000 0.0000 0.0000 ( 1243 PWs) bands (ev): -9.3700 -9.3700 -5.8670 -5.8670 3.7303 3.7303 3.7334 3.7334 3.7334 3.7334 9.3037 9.3037 9.3828 9.3828 9.3828 9.3828 12.8896 12.8896 12.8896 12.8896 16.8608 16.8608 20.3428 20.3428 k = 0.0000 0.0000 0.0000 ( 1243 PWs) bands (ev): -9.3700 -9.3700 -5.8670 -5.8670 3.7303 3.7303 3.7334 3.7334 3.7334 3.7334 9.3037 9.3037 9.3828 9.3828 9.3828 9.3828 12.8896 12.8896 12.8896 12.8896 16.8608 16.8608 20.3428 20.3428 k = 0.0089 0.0052 0.0036 ( 1243 PWs) bands (ev): -9.3690 -9.3690 -5.8684 -5.8684 3.7316 3.7316 3.7343 3.7343 3.7359 3.7359 9.3013 9.3013 9.3804 9.3804 9.3804 9.3804 12.8921 12.8921 12.8922 12.8922 16.8639 16.8639 20.3399 20.3406 k = 0.0179 0.0103 0.0073 ( 1243 PWs) bands (ev): -9.3659 -9.3659 -5.8724 -5.8724 3.7348 3.7348 3.7371 3.7371 3.7442 3.7442 9.2941 9.2941 9.3730 9.3730 9.3730 9.3730 12.8995 12.8995 12.8999 12.8999 16.8730 16.8730 20.3279 20.3348 k = 0.0268 0.0155 0.0109 ( 1243 PWs) bands (ev): -9.3609 -9.3609 -5.8792 -5.8792 3.7395 3.7395 3.7418 3.7418 3.7587 3.7587 9.2821 9.2821 9.3608 9.3608 9.3609 9.3609 12.9117 12.9117 12.9125 12.9125 16.8882 16.8882 20.3080 20.3088 k = 0.0357 0.0206 0.0146 ( 1243 PWs) bands (ev): -9.3538 -9.3538 -5.8887 -5.8887 3.7460 3.7460 3.7482 3.7482 3.7789 3.7789 9.2657 9.2657 9.3440 9.3440 9.3441 9.3441 12.9285 12.9285 12.9300 12.9300 16.9091 16.9091 20.2799 20.2799 k = 0.0446 0.0258 0.0182 ( 1243 PWs) bands (ev): -9.3447 -9.3447 -5.9007 -5.9007 3.7542 3.7542 3.7565 3.7565 3.8048 3.8048 9.2448 9.2448 9.3226 9.3226 9.3229 9.3229 12.9498 12.9498 12.9520 12.9520 16.9354 16.9354 20.2433 20.2433 k = 0.0536 0.0309 0.0219 ( 1242 PWs) bands (ev): -9.3336 -9.3336 -5.9153 -5.9153 3.7643 3.7643 3.7666 3.7666 3.8362 3.8362 9.2198 9.2198 9.2969 9.2969 9.2976 9.2976 12.9751 12.9751 12.9782 12.9782 16.9668 16.9668 20.1988 20.1988 k = 0.0625 0.0361 0.0255 ( 1239 PWs) bands (ev): -9.3206 -9.3206 -5.9322 -5.9322 3.7760 3.7760 3.7784 3.7784 3.8730 3.8730 9.1909 9.1909 9.2671 9.2671 9.2686 9.2686 13.0041 13.0041 13.0083 13.0083 17.0027 17.0027 20.1470 20.1470 k = 0.0714 0.0412 0.0292 ( 1239 PWs) bands (ev): -9.3057 -9.3057 -5.9515 -5.9515 3.7895 3.7895 3.7920 3.7920 3.9151 3.9151 9.1584 9.1584 9.2334 9.2334 9.2361 9.2361 13.0364 13.0364 13.0419 13.0419 17.0427 17.0427 20.0891 20.0892 k = 0.0804 0.0464 0.0328 ( 1236 PWs) bands (ev): -9.2889 -9.2889 -5.9730 -5.9730 3.8047 3.8047 3.8073 3.8073 3.9623 3.9623 9.1225 9.1225 9.1963 9.1963 9.2005 9.2005 13.0717 13.0717 13.0785 13.0785 17.0859 17.0859 20.0261 20.0261 k = 0.0893 0.0515 0.0365 ( 1230 PWs) bands (ev): -9.2703 -9.2703 -5.9966 -5.9966 3.8215 3.8215 3.8242 3.8242 4.0144 4.0144 9.0836 9.0836 9.1559 9.1559 9.1622 9.1622 13.1096 13.1096 13.1177 13.1177 17.1317 17.1317 19.9594 19.9594 k = 0.0982 0.0567 0.0401 ( 1224 PWs) bands (ev): -9.2499 -9.2499 -6.0221 -6.0221 3.8399 3.8399 3.8427 3.8427 4.0712 4.0712 9.0420 9.0420 9.1126 9.1126 9.1216 9.1216 13.1495 13.1495 13.1592 13.1592 17.1789 17.1789 19.8903 19.8904 k = 0.1071 0.0619 0.0437 ( 1218 PWs) bands (ev): -9.2278 -9.2278 -6.0494 -6.0494 3.8599 3.8599 3.8627 3.8627 4.1324 4.1324 8.9978 8.9978 9.0668 9.0668 9.0790 9.0790 13.1910 13.1910 13.2023 13.2023 17.2266 17.2266 19.8204 19.8204 k = 0.1161 0.0670 0.0474 ( 1218 PWs) bands (ev): -9.2040 -9.2040 -6.0784 -6.0784 3.8813 3.8813 3.8842 3.8842 4.1979 4.1979 8.9514 8.9514 9.0190 9.0190 9.0348 9.0348 13.2338 13.2338 13.2468 13.2468 17.2734 17.2734 19.7512 19.7512 k = 0.1250 0.0722 0.0510 ( 1215 PWs) bands (ev): -9.1786 -9.1786 -6.1088 -6.1088 3.9041 3.9041 3.9072 3.9072 4.2674 4.2674 8.9027 8.9027 8.9696 8.9696 8.9894 8.9894 13.2773 13.2773 13.2921 13.2921 17.3180 17.3180 19.6845 19.6845 k = 0.1339 0.0773 0.0547 ( 1215 PWs) bands (ev): -9.1518 -9.1518 -6.1406 -6.1406 3.9283 3.9283 3.9314 3.9314 4.3406 4.3406 8.8520 8.8520 8.9191 8.9191 8.9430 8.9430 13.3213 13.3213 13.3379 13.3379 17.3588 17.3588 19.6221 19.6221 k = 0.1429 0.0825 0.0583 ( 1209 PWs) bands (ev): -9.1234 -9.1234 -6.1735 -6.1735 3.9537 3.9537 3.9569 3.9569 4.4173 4.4173 8.7993 8.7993 8.8679 8.8679 8.8961 8.8961 13.3652 13.3652 13.3838 13.3838 17.3940 17.3940 19.5660 19.5660 k = 0.1518 0.0876 0.0620 ( 1209 PWs) bands (ev): -9.0937 -9.0937 -6.2074 -6.2074 3.9803 3.9803 3.9836 3.9836 4.4971 4.4971 8.7446 8.7446 8.8167 8.8167 8.8489 8.8489 13.4088 13.4088 13.4293 13.4293 17.4220 17.4220 19.5180 19.5180 k = 0.1607 0.0928 0.0656 ( 1215 PWs) bands (ev): -9.0627 -9.0627 -6.2422 -6.2422 4.0080 4.0080 4.0113 4.0113 4.5798 4.5798 8.6880 8.6880 8.7658 8.7658 8.8017 8.8017 13.4516 13.4516 13.4741 13.4741 17.4411 17.4411 19.4801 19.4801 k = 0.1696 0.0979 0.0693 ( 1215 PWs) bands (ev): -9.0306 -9.0306 -6.2776 -6.2776 4.0366 4.0366 4.0401 4.0401 4.6652 4.6652 8.6298 8.6298 8.7155 8.7155 8.7547 8.7547 13.4933 13.4933 13.5179 13.5179 17.4498 17.4498 19.4535 19.4535 k = 0.1786 0.1031 0.0729 ( 1215 PWs) bands (ev): -8.9974 -8.9974 -6.3136 -6.3136 4.0662 4.0662 4.0697 4.0697 4.7529 4.7529 8.5701 8.5701 8.6662 8.6662 8.7082 8.7082 13.5336 13.5336 13.5604 13.5604 17.4474 17.4474 19.4393 19.4393 k = 0.1875 0.1083 0.0765 ( 1215 PWs) bands (ev): -8.9632 -8.9632 -6.3498 -6.3498 4.0966 4.0966 4.1001 4.1001 4.8425 4.8425 8.5092 8.5092 8.6179 8.6179 8.6625 8.6625 13.5723 13.5723 13.6011 13.6011 17.4334 17.4334 19.4377 19.4377 k = 0.1964 0.1134 0.0802 ( 1215 PWs) bands (ev): -8.9281 -8.9281 -6.3863 -6.3863 4.1277 4.1277 4.1311 4.1311 4.9339 4.9339 8.4474 8.4474 8.5709 8.5709 8.6177 8.6177 13.6089 13.6089 13.6399 13.6399 17.4083 17.4083 19.4484 19.4484 k = 0.2054 0.1186 0.0838 ( 1215 PWs) bands (ev): -8.8923 -8.8923 -6.4228 -6.4228 4.1593 4.1593 4.1627 4.1627 5.0266 5.0266 8.3850 8.3850 8.5251 8.5251 8.5741 8.5741 13.6434 13.6434 13.6765 13.6765 17.3729 17.3729 19.4700 19.4700 k = 0.2143 0.1237 0.0875 ( 1215 PWs) bands (ev): -8.8559 -8.8559 -6.4592 -6.4592 4.1914 4.1914 4.1947 4.1947 5.1204 5.1204 8.3222 8.3222 8.4809 8.4809 8.5317 8.5317 13.6754 13.6754 13.7107 13.7107 17.3287 17.3287 19.5011 19.5011 k = 0.2232 0.1289 0.0911 ( 1215 PWs) bands (ev): -8.8189 -8.8189 -6.4953 -6.4953 4.2239 4.2239 4.2270 4.2270 5.2149 5.2149 8.2592 8.2592 8.4382 8.4382 8.4909 8.4909 13.7048 13.7048 13.7422 13.7422 17.2773 17.2773 19.5390 19.5390 k = 0.2321 0.1340 0.0948 ( 1209 PWs) bands (ev): -8.7816 -8.7816 -6.5310 -6.5310 4.2565 4.2565 4.2595 4.2595 5.3099 5.3099 8.1963 8.1963 8.3973 8.3973 8.4518 8.4518 13.7314 13.7314 13.7710 13.7710 17.2203 17.2203 19.5662 19.5662 k = 0.2411 0.1392 0.0984 ( 1209 PWs) bands (ev): -8.7441 -8.7441 -6.5661 -6.5661 4.2893 4.2893 4.2921 4.2921 5.4050 5.4050 8.1336 8.1336 8.3581 8.3581 8.4144 8.4144 13.7551 13.7551 13.7967 13.7967 17.1594 17.1594 19.5302 19.5302 k = 0.2500 0.1443 0.1021 ( 1215 PWs) bands (ev): -8.7065 -8.7065 -6.6006 -6.6006 4.3220 4.3220 4.3246 4.3246 5.4998 5.4998 8.0714 8.0714 8.3209 8.3209 8.3789 8.3789 13.7757 13.7757 13.8194 13.8194 17.0961 17.0961 19.4955 19.4955 k = 0.2589 0.1495 0.1057 ( 1209 PWs) bands (ev): -8.6690 -8.6690 -6.6342 -6.6342 4.3545 4.3545 4.3568 4.3568 5.5941 5.5941 8.0097 8.0097 8.2856 8.2856 8.3455 8.3455 13.7932 13.7932 13.8389 13.8389 17.0319 17.0319 19.4625 19.4625 k = 0.2679 0.1546 0.1094 ( 1209 PWs) bands (ev): -8.6317 -8.6317 -6.6669 -6.6669 4.3868 4.3868 4.3887 4.3887 5.6876 5.6876 7.9489 7.9489 8.2525 8.2525 8.3141 8.3141 13.8077 13.8077 13.8552 13.8552 16.9677 16.9677 19.4311 19.4311 k = 0.2768 0.1598 0.1130 ( 1209 PWs) bands (ev): -8.5948 -8.5948 -6.6985 -6.6985 4.4186 4.4186 4.4202 4.4202 5.7799 5.7799 7.8889 7.8889 8.2214 8.2214 8.2849 8.2849 13.8189 13.8189 13.8683 13.8683 16.9047 16.9047 19.4016 19.4016 k = 0.2857 0.1650 0.1166 ( 1209 PWs) bands (ev): -8.5583 -8.5583 -6.7289 -6.7289 4.4499 4.4499 4.4511 4.4511 5.8708 5.8708 7.8300 7.8300 8.1926 8.1926 8.2580 8.2580 13.8271 13.8271 13.8782 13.8782 16.8436 16.8436 19.3739 19.3739 k = 0.2946 0.1701 0.1203 ( 1209 PWs) bands (ev): -8.5226 -8.5226 -6.7581 -6.7581 4.4805 4.4805 4.4812 4.4812 5.9598 5.9598 7.7723 7.7723 8.1660 8.1660 8.2333 8.2333 13.8323 13.8323 13.8850 13.8850 16.7853 16.7853 19.3480 19.3480 k = 0.3036 0.1753 0.1239 ( 1209 PWs) bands (ev): -8.4877 -8.4877 -6.7859 -6.7859 4.5103 4.5103 4.5106 4.5106 6.0469 6.0469 7.7159 7.7159 8.1416 8.1416 8.2109 8.2109 13.8346 13.8346 13.8888 13.8888 16.7302 16.7302 19.3242 19.3242 k = 0.3125 0.1804 0.1276 ( 1206 PWs) bands (ev): -8.4538 -8.4538 -6.8121 -6.8121 4.5390 4.5390 4.5392 4.5392 6.1316 6.1316 7.6610 7.6610 8.1195 8.1195 8.1908 8.1908 13.8340 13.8340 13.8896 13.8896 16.6789 16.6789 19.3022 19.3022 k = 0.3214 0.1856 0.1312 ( 1206 PWs) bands (ev): -8.4210 -8.4210 -6.8369 -6.8369 4.5664 4.5664 4.5672 4.5672 6.2137 6.2137 7.6077 7.6077 8.0996 8.0996 8.1729 8.1729 13.8309 13.8309 13.8877 13.8877 16.6318 16.6318 19.2822 19.2822 k = 0.3304 0.1907 0.1349 ( 1206 PWs) bands (ev): -8.3895 -8.3895 -6.8600 -6.8600 4.5927 4.5927 4.5940 4.5940 6.2930 6.2930 7.5561 7.5561 8.0819 8.0819 8.1572 8.1572 13.8253 13.8253 13.8833 13.8833 16.5890 16.5890 19.2641 19.2641 k = 0.3393 0.1959 0.1385 ( 1206 PWs) bands (ev): -8.3593 -8.3593 -6.8814 -6.8814 4.6178 4.6178 4.6197 4.6197 6.3692 6.3692 7.5063 7.5063 8.0663 8.0663 8.1437 8.1437 13.8176 13.8176 13.8765 13.8765 16.5509 16.5509 19.2477 19.2477 k = 0.3482 0.2010 0.1422 ( 1200 PWs) bands (ev): -8.3307 -8.3307 -6.9012 -6.9012 4.6417 4.6417 4.6442 4.6442 6.4421 6.4421 7.4584 7.4584 8.0528 8.0528 8.1322 8.1322 13.8079 13.8079 13.8677 13.8677 16.5175 16.5175 19.2332 19.2332 k = 0.3571 0.2062 0.1458 ( 1200 PWs) bands (ev): -8.3038 -8.3038 -6.9192 -6.9192 4.6642 4.6642 4.6673 4.6673 6.5116 6.5116 7.4126 7.4126 8.0413 8.0413 8.1227 8.1227 13.7965 13.7965 13.8570 13.8570 16.4889 16.4889 19.2202 19.2202 k = 0.3661 0.2114 0.1494 ( 1203 PWs) bands (ev): -8.2785 -8.2785 -6.9355 -6.9355 4.6854 4.6854 4.6891 4.6891 6.5774 6.5774 7.3689 7.3689 8.0316 8.0316 8.1150 8.1150 13.7838 13.7838 13.8448 13.8448 16.4650 16.4650 19.2089 19.2089 k = 0.3750 0.2165 0.1531 ( 1203 PWs) bands (ev): -8.2550 -8.2550 -6.9500 -6.9500 4.7051 4.7051 4.7095 4.7095 6.6394 6.6394 7.3275 7.3275 8.0237 8.0237 8.1090 8.1090 13.7699 13.7699 13.8315 13.8315 16.4457 16.4457 19.1990 19.1990 k = 0.3839 0.2217 0.1567 ( 1191 PWs) bands (ev): -8.2333 -8.2333 -6.9629 -6.9629 4.7235 4.7235 4.7284 4.7284 6.6974 6.6974 7.2885 7.2885 8.0173 8.0173 8.1045 8.1045 13.7553 13.7553 13.8172 13.8172 16.4307 16.4307 19.1905 19.1905 k = 0.3929 0.2268 0.1604 ( 1191 PWs) bands (ev): -8.2135 -8.2135 -6.9742 -6.9742 4.7404 4.7404 4.7459 4.7459 6.7514 6.7514 7.2519 7.2519 8.0124 8.0124 8.1014 8.1014 13.7401 13.7401 13.8023 13.8023 16.4199 16.4199 19.1831 19.1831 k = 0.4018 0.2320 0.1640 ( 1188 PWs) bands (ev): -8.1955 -8.1955 -6.9839 -6.9839 4.7559 4.7559 4.7620 4.7620 6.8013 6.8013 7.2178 7.2178 8.0087 8.0087 8.0995 8.0995 13.7248 13.7248 13.7872 13.7872 16.4128 16.4128 19.1769 19.1769 k = 0.4107 0.2371 0.1677 ( 1188 PWs) bands (ev): -8.1794 -8.1794 -6.9922 -6.9922 4.7700 4.7700 4.7766 4.7766 6.8469 6.8469 7.1865 7.1865 8.0062 8.0062 8.0985 8.0985 13.7096 13.7096 13.7721 13.7721 16.4089 16.4089 19.1717 19.1717 k = 0.4196 0.2423 0.1713 ( 1191 PWs) bands (ev): -8.1651 -8.1651 -6.9991 -6.9991 4.7826 4.7826 4.7897 4.7897 6.8882 6.8882 7.1578 7.1578 8.0045 8.0045 8.0984 8.0984 13.6948 13.6948 13.7574 13.7574 16.4080 16.4080 19.1674 19.1674 k = 0.4286 0.2474 0.1750 ( 1191 PWs) bands (ev): -8.1525 -8.1525 -7.0049 -7.0049 4.7939 4.7939 4.8014 4.8014 6.9251 6.9251 7.1320 7.1320 8.0036 8.0036 8.0989 8.0989 13.6808 13.6808 13.7433 13.7433 16.4093 16.4093 19.1638 19.1638 k = 0.4375 0.2526 0.1786 ( 1191 PWs) bands (ev): -8.1417 -8.1417 -7.0096 -7.0096 4.8037 4.8037 4.8117 4.8117 6.9577 6.9577 7.1091 7.1091 8.0033 8.0033 8.0998 8.0998 13.6677 13.6677 13.7302 13.7302 16.4123 16.4123 19.1609 19.1609 k = 0.4464 0.2577 0.1823 ( 1191 PWs) bands (ev): -8.1325 -8.1325 -7.0133 -7.0133 4.8122 4.8122 4.8205 4.8205 6.9858 6.9858 7.0893 7.0893 8.0034 8.0034 8.1010 8.1010 13.6558 13.6558 13.7182 13.7182 16.4165 16.4165 19.1586 19.1586 k = 0.4554 0.2629 0.1859 ( 1194 PWs) bands (ev): -8.1248 -8.1248 -7.0162 -7.0162 4.8193 4.8193 4.8279 4.8279 7.0091 7.0091 7.0728 7.0728 8.0037 8.0037 8.1024 8.1024 13.6453 13.6453 13.7077 13.7077 16.4213 16.4213 19.1568 19.1568 k = 0.4643 0.2681 0.1895 ( 1194 PWs) bands (ev): -8.1187 -8.1187 -7.0184 -7.0184 4.8251 4.8251 4.8340 4.8340 7.0272 7.0272 7.0604 7.0604 8.0042 8.0042 8.1036 8.1036 13.6365 13.6365 13.6988 13.6988 16.4262 16.4262 19.1555 19.1555 k = 0.4732 0.2732 0.1932 ( 1194 PWs) bands (ev): -8.1140 -8.1140 -7.0200 -7.0200 4.8296 4.8296 4.8387 4.8387 7.0362 7.0362 7.0556 7.0556 8.0047 8.0047 8.1048 8.1048 13.6295 13.6295 13.6917 13.6917 16.4305 16.4305 19.1545 19.1545 k = 0.4821 0.2784 0.1968 ( 1194 PWs) bands (ev): -8.1107 -8.1107 -7.0211 -7.0211 4.8328 4.8328 4.8420 4.8420 7.0341 7.0341 7.0607 7.0607 8.0052 8.0052 8.1057 8.1057 13.6244 13.6244 13.6865 13.6865 16.4339 16.4339 19.1538 19.1538 k = 0.4911 0.2835 0.2005 ( 1194 PWs) bands (ev): -8.1087 -8.1087 -7.0217 -7.0217 4.8347 4.8347 4.8440 4.8440 7.0307 7.0307 7.0659 7.0659 8.0054 8.0054 8.1062 8.1062 13.6212 13.6212 13.6834 13.6834 16.4361 16.4361 19.1534 19.1534 k = 0.5000 0.2887 0.2041 ( 1194 PWs) bands (ev): -8.1080 -8.1080 -7.0219 -7.0219 4.8353 4.8353 4.8447 4.8447 7.0294 7.0294 7.0678 7.0678 8.0055 8.0055 8.1064 8.1064 13.6202 13.6202 13.6823 13.6823 16.4369 16.4369 19.1533 19.1533 k = 0.5000 0.2887 0.2041 ( 1194 PWs) bands (ev): -8.1080 -8.1080 -7.0219 -7.0219 4.8353 4.8353 4.8447 4.8447 7.0294 7.0294 7.0678 7.0678 8.0055 8.0055 8.1064 8.1064 13.6202 13.6202 13.6823 13.6823 16.4369 16.4369 19.1533 19.1533 k = 0.5031 0.2797 0.2092 ( 1194 PWs) bands (ev): -8.1073 -8.1073 -7.0224 -7.0224 4.8349 4.8349 4.8448 4.8448 7.0241 7.0241 7.0717 7.0717 8.0066 8.0066 8.1073 8.1073 13.6213 13.6213 13.6834 13.6834 16.4368 16.4368 19.1474 19.1474 k = 0.5062 0.2706 0.2143 ( 1194 PWs) bands (ev): -8.1051 -8.1051 -7.0240 -7.0240 4.8318 4.8318 4.8472 4.8472 7.0086 7.0086 7.0832 7.0832 8.0090 8.0090 8.1105 8.1105 13.6245 13.6245 13.6865 13.6865 16.4367 16.4367 19.1294 19.1294 k = 0.5094 0.2616 0.2194 ( 1194 PWs) bands (ev): -8.1015 -8.1015 -7.0265 -7.0265 4.8246 4.8246 4.8534 4.8534 6.9835 6.9835 7.1021 7.1021 8.0109 8.0109 8.1173 8.1173 13.6297 13.6297 13.6919 13.6919 16.4365 16.4365 19.0993 19.0993 k = 0.5125 0.2526 0.2245 ( 1194 PWs) bands (ev): -8.0964 -8.0964 -7.0300 -7.0300 4.8139 4.8139 4.8628 4.8628 6.9499 6.9499 7.1283 7.1283 8.0100 8.0100 8.1291 8.1291 13.6366 13.6366 13.6996 13.6996 16.4362 16.4362 19.0593 19.0593 k = 0.5156 0.2436 0.2296 ( 1195 PWs) bands (ev): -8.0899 -8.0899 -7.0344 -7.0344 4.8004 4.8004 4.8751 4.8751 6.9088 6.9088 7.1615 7.1615 8.0051 8.0051 8.1462 8.1462 13.6449 13.6449 13.7099 13.7099 16.4359 16.4359 19.0127 19.0127 k = 0.5188 0.2345 0.2347 ( 1195 PWs) bands (ev): -8.0820 -8.0820 -7.0399 -7.0399 4.7842 4.7842 4.8903 4.8903 6.8615 6.8615 7.2012 7.2012 7.9958 7.9958 8.1678 8.1678 13.6541 13.6541 13.7231 13.7231 16.4356 16.4356 18.9618 18.9618 k = 0.5219 0.2255 0.2398 ( 1195 PWs) bands (ev): -8.0727 -8.0727 -7.0462 -7.0462 4.7658 4.7658 4.9082 4.9082 6.8090 6.8090 7.2470 7.2470 7.9828 7.9828 8.1926 8.1926 13.6640 13.6640 13.7391 13.7391 16.4354 16.4354 18.9080 18.9080 k = 0.5250 0.2165 0.2449 ( 1195 PWs) bands (ev): -8.0621 -8.0621 -7.0534 -7.0534 4.7454 4.7454 4.9288 4.9288 6.7523 6.7523 7.2987 7.2987 7.9666 7.9666 8.2194 8.2194 13.6743 13.6743 13.7582 13.7582 16.4353 16.4353 18.8521 18.8521 k = 0.5281 0.2075 0.2501 ( 1197 PWs) bands (ev): -8.0503 -8.0503 -7.0614 -7.0614 4.7233 4.7233 4.9521 4.9521 6.6923 6.6923 7.3556 7.3556 7.9474 7.9474 8.2472 8.2472 13.6847 13.6847 13.7801 13.7801 16.4353 16.4353 18.7945 18.7945 k = 0.5312 0.1985 0.2552 ( 1197 PWs) bands (ev): -8.0372 -8.0372 -7.0703 -7.0703 4.6998 4.6998 4.9780 4.9780 6.6298 6.6298 7.4174 7.4174 7.9258 7.9258 8.2752 8.2752 13.6953 13.6953 13.8047 13.8047 16.4356 16.4356 18.7352 18.7352 k = 0.5344 0.1894 0.2603 ( 1195 PWs) bands (ev): -8.0230 -8.0230 -7.0799 -7.0799 4.6750 4.6750 5.0065 5.0065 6.5655 6.5655 7.4835 7.4835 7.9020 7.9020 8.3029 8.3029 13.7059 13.7059 13.8317 13.8317 16.4362 16.4362 18.6746 18.6746 k = 0.5375 0.1804 0.2654 ( 1199 PWs) bands (ev): -8.0076 -8.0076 -7.0902 -7.0902 4.6491 4.6491 5.0376 5.0376 6.5000 6.5000 7.5534 7.5534 7.8762 7.8762 8.3300 8.3300 13.7164 13.7164 13.8610 13.8610 16.4372 16.4372 18.6125 18.6125 k = 0.5406 0.1714 0.2705 ( 1201 PWs) bands (ev): -7.9912 -7.9912 -7.1011 -7.1011 4.6222 4.6222 5.0711 5.0711 6.4340 6.4340 7.6267 7.6267 7.8488 7.8488 8.3560 8.3560 13.7269 13.7269 13.8922 13.8922 16.4387 16.4387 18.5491 18.5491 k = 0.5437 0.1624 0.2756 ( 1201 PWs) bands (ev): -7.9738 -7.9738 -7.1127 -7.1127 4.5945 4.5945 5.1071 5.1071 6.3680 6.3680 7.7019 7.7019 7.8206 7.8206 8.3808 8.3808 13.7372 13.7372 13.9251 13.9251 16.4407 16.4407 18.4843 18.4843 k = 0.5469 0.1534 0.2807 ( 1205 PWs) bands (ev): -7.9555 -7.9555 -7.1247 -7.1247 4.5660 4.5660 5.1455 5.1455 6.3025 6.3025 7.7657 7.7657 7.8050 7.8050 8.4042 8.4042 13.7471 13.7471 13.9595 13.9595 16.4433 16.4433 18.4183 18.4183 k = 0.5500 0.1443 0.2858 ( 1208 PWs) bands (ev): -7.9365 -7.9365 -7.1372 -7.1372 4.5366 4.5366 5.1862 5.1862 6.2380 6.2380 7.7499 7.7499 7.8696 7.8696 8.4263 8.4263 13.7568 13.7568 13.9950 13.9950 16.4467 16.4467 18.3509 18.3509 k = 0.5531 0.1353 0.2909 ( 1202 PWs) bands (ev): -7.9167 -7.9167 -7.1501 -7.1501 4.5064 4.5064 5.2292 5.2292 6.1751 6.1751 7.7176 7.7176 7.9510 7.9510 8.4471 8.4471 13.7659 13.7659 14.0315 14.0315 16.4508 16.4508 18.2824 18.2824 k = 0.5563 0.1263 0.2960 ( 1206 PWs) bands (ev): -7.8963 -7.8963 -7.1632 -7.1632 4.4754 4.4754 5.2743 5.2743 6.1142 6.1142 7.6830 7.6830 8.0344 8.0344 8.4667 8.4667 13.7745 13.7745 14.0687 14.0687 16.4558 16.4558 18.2127 18.2127 k = 0.5594 0.1173 0.3011 ( 1206 PWs) bands (ev): -7.8754 -7.8754 -7.1766 -7.1766 4.4434 4.4434 5.3214 5.3214 6.0557 6.0557 7.6472 7.6472 8.1181 8.1181 8.4858 8.4858 13.7825 13.7825 14.1063 14.1063 16.4616 16.4616 18.1421 18.1421 k = 0.5625 0.1083 0.3062 ( 1204 PWs) bands (ev): -7.8541 -7.8541 -7.1902 -7.1902 4.4105 4.4105 5.3706 5.3706 6.0001 6.0001 7.6104 7.6104 8.2004 8.2004 8.5053 8.5053 13.7898 13.7898 14.1441 14.1441 16.4685 16.4685 18.0705 18.0705 k = 0.5656 0.0992 0.3113 ( 1204 PWs) bands (ev): -7.8325 -7.8325 -7.2037 -7.2037 4.3764 4.3764 5.4216 5.4216 5.9478 5.9478 7.5729 7.5729 8.2788 8.2788 8.5273 8.5273 13.7963 13.7963 14.1819 14.1819 16.4763 16.4763 17.9982 17.9982 k = 0.5687 0.0902 0.3164 ( 1200 PWs) bands (ev): -7.8108 -7.8108 -7.2173 -7.2173 4.3412 4.3412 5.4743 5.4743 5.8991 5.8991 7.5347 7.5347 8.3485 8.3485 8.5563 8.5563 13.8021 13.8021 14.2193 14.2193 16.4851 16.4851 17.9254 17.9254 k = 0.5719 0.0812 0.3215 ( 1200 PWs) bands (ev): -7.7891 -7.7891 -7.2307 -7.2307 4.3049 4.3049 5.5286 5.5286 5.8544 5.8544 7.4962 7.4962 8.4028 8.4028 8.5985 8.5985 13.8071 13.8071 14.2561 14.2561 16.4949 16.4949 17.8523 17.8523 k = 0.5750 0.0722 0.3266 ( 1200 PWs) bands (ev): -7.7675 -7.7675 -7.2438 -7.2438 4.2673 4.2673 5.5843 5.5843 5.8139 5.8139 7.4575 7.4575 8.4379 8.4379 8.6575 8.6575 13.8113 13.8113 14.2922 14.2922 16.5056 16.5056 17.7792 17.7792 k = 0.5781 0.0631 0.3317 ( 1196 PWs) bands (ev): -7.7461 -7.7461 -7.2566 -7.2566 4.2286 4.2286 5.6411 5.6411 5.7779 5.7779 7.4188 7.4188 8.4575 8.4575 8.7291 8.7291 13.8147 13.8147 14.3271 14.3271 16.5172 16.5172 17.7064 17.7064 k = 0.5813 0.0541 0.3368 ( 1196 PWs) bands (ev): -7.7253 -7.7253 -7.2690 -7.2690 4.1888 4.1888 5.6983 5.6983 5.7470 5.7470 7.3802 7.3802 8.4674 8.4674 8.8071 8.8071 13.8174 13.8174 14.3608 14.3608 16.5294 16.5294 17.6342 17.6342 k = 0.5844 0.0451 0.3419 ( 1198 PWs) bands (ev): -7.7051 -7.7051 -7.2807 -7.2807 4.1480 4.1480 5.7172 5.7172 5.7596 5.7596 7.3421 7.3421 8.4714 8.4714 8.8875 8.8875 13.8195 13.8195 14.3929 14.3929 16.5423 16.5423 17.5630 17.5630 k = 0.5875 0.0361 0.3470 ( 1192 PWs) bands (ev): -7.6856 -7.6856 -7.2917 -7.2917 4.1064 4.1064 5.6954 5.6954 5.8179 5.8179 7.3047 7.3047 8.4711 8.4711 8.9683 8.9683 13.8210 13.8210 14.4233 14.4233 16.5554 16.5554 17.4935 17.4935 k = 0.5906 0.0271 0.3521 ( 1194 PWs) bands (ev): -7.6672 -7.6672 -7.3019 -7.3019 4.0642 4.0642 5.6774 5.6774 5.8769 5.8769 7.2685 7.2685 8.4678 8.4678 9.0479 9.0479 13.8220 13.8220 14.4517 14.4517 16.5684 16.5684 17.4262 17.4262 k = 0.5938 0.0180 0.3572 ( 1192 PWs) bands (ev): -7.6499 -7.6499 -7.3111 -7.3111 4.0218 4.0218 5.6635 5.6635 5.9356 5.9356 7.2337 7.2337 8.4617 8.4617 9.1256 9.1256 13.8226 13.8226 14.4780 14.4780 16.5808 16.5808 17.3618 17.3618 k = 0.5969 0.0090 0.3623 ( 1194 PWs) bands (ev): -7.6341 -7.6341 -7.3191 -7.3191 3.9792 3.9792 5.6536 5.6536 5.9934 5.9934 7.2010 7.2010 8.4535 8.4535 9.2007 9.2007 13.8230 13.8230 14.5019 14.5019 16.5921 16.5921 17.3012 17.3012 k = 0.6000-0.0000 0.3674 ( 1192 PWs) bands (ev): -7.6198 -7.6198 -7.3260 -7.3260 3.9369 3.9369 5.6476 5.6476 6.0494 6.0494 7.1710 7.1710 8.4433 8.4433 9.2725 9.2725 13.8231 13.8231 14.5233 14.5233 16.6015 16.6015 17.2456 17.2456 k = 0.6031-0.0090 0.3725 ( 1196 PWs) bands (ev): -7.6072 -7.6072 -7.3314 -7.3314 3.8952 3.8952 5.6451 5.6451 6.1027 6.1027 7.1445 7.1445 8.4314 8.4314 9.3405 9.3405 13.8232 13.8232 14.5421 14.5421 16.6080 16.6080 17.1961 17.1961 k = 0.6062-0.0180 0.3776 ( 1199 PWs) bands (ev): -7.5964 -7.5964 -7.3356 -7.3356 3.8543 3.8543 5.6458 5.6458 6.1523 6.1523 7.1227 7.1227 8.4181 8.4181 9.4042 9.4042 13.8234 13.8234 14.5582 14.5582 16.6105 16.6105 17.1541 17.1541 k = 0.6094-0.0271 0.3827 ( 1197 PWs) bands (ev): -7.5875 -7.5875 -7.3383 -7.3383 3.8147 3.8147 5.6494 5.6494 6.1967 6.1967 7.1068 7.1068 8.4035 8.4035 9.4631 9.4631 13.8237 13.8237 14.5714 14.5714 16.6082 16.6082 17.1209 17.1209 k = 0.6125-0.0361 0.3878 ( 1203 PWs) bands (ev): -7.5803 -7.5803 -7.3399 -7.3399 3.7765 3.7765 5.6555 5.6555 6.2345 6.2345 7.0982 7.0982 8.3879 8.3879 9.5169 9.5169 13.8241 13.8241 14.5818 14.5818 16.6004 16.6004 17.0974 17.0974 k = 0.6156-0.0451 0.3929 ( 1205 PWs) bands (ev): -7.5748 -7.5748 -7.3404 -7.3404 3.7401 3.7401 5.6638 5.6638 6.2643 6.2643 7.0983 7.0983 8.3715 8.3715 9.5649 9.5649 13.8249 13.8249 14.5892 14.5892 16.5874 16.5874 17.0837 17.0837 k = 0.6188-0.0541 0.3980 ( 1204 PWs) bands (ev): -7.5707 -7.5707 -7.3402 -7.3402 3.7058 3.7058 5.6739 5.6739 6.2847 6.2847 7.1080 7.1080 8.3547 8.3547 9.6070 9.6070 13.8260 13.8260 14.5938 14.5938 16.5702 16.5702 17.0791 17.0791 k = 0.6219-0.0631 0.4031 ( 1202 PWs) bands (ev): -7.5677 -7.5677 -7.3395 -7.3395 3.6738 3.6738 5.6853 5.6853 6.2954 6.2954 7.1280 7.1280 8.3377 8.3377 9.6426 9.6426 13.8274 13.8274 14.5956 14.5956 16.5505 16.5505 17.0824 17.0824 k = 0.6250-0.0722 0.4082 ( 1202 PWs) bands (ev): -7.5656 -7.5656 -7.3388 -7.3388 3.6444 3.6444 5.6976 5.6976 6.2963 6.2963 7.1579 7.1579 8.3208 8.3208 9.6715 9.6715 13.8291 13.8291 14.5946 14.5946 16.5300 16.5300 17.0920 17.0920 k = 0.6250-0.0722 0.4082 ( 1202 PWs) bands (ev): -7.5656 -7.5656 -7.3388 -7.3388 3.6444 3.6444 5.6976 5.6976 6.2963 6.2963 7.1579 7.1579 8.3208 8.3208 9.6715 9.6715 13.8291 13.8291 14.5946 14.5946 16.5300 16.5300 17.0920 17.0920 k = 0.6196-0.0690 0.4171 ( 1202 PWs) bands (ev): -7.5653 -7.5653 -7.3390 -7.3390 3.6458 3.6458 5.6901 5.6901 6.3024 6.3024 7.1581 7.1581 8.3199 8.3199 9.6722 9.6722 13.8309 13.8309 14.5940 14.5940 16.5300 16.5300 17.0911 17.0911 k = 0.6141-0.0659 0.4260 ( 1204 PWs) bands (ev): -7.5642 -7.5642 -7.3398 -7.3398 3.6502 3.6502 5.6684 5.6684 6.3197 6.3197 7.1588 7.1588 8.3172 8.3172 9.6740 9.6740 13.8363 13.8363 14.5923 14.5923 16.5297 16.5297 17.0881 17.0881 k = 0.6087-0.0628 0.4349 ( 1196 PWs) bands (ev): -7.5624 -7.5624 -7.3411 -7.3411 3.6575 3.6575 5.6348 5.6348 6.3460 6.3460 7.1600 7.1600 8.3126 8.3126 9.6771 9.6771 13.8454 13.8454 14.5896 14.5896 16.5293 16.5293 17.0832 17.0832 k = 0.6033-0.0596 0.4437 ( 1198 PWs) bands (ev): -7.5599 -7.5599 -7.3429 -7.3429 3.6677 3.6677 5.5919 5.5919 6.3789 6.3789 7.1616 7.1616 8.3064 8.3064 9.6813 9.6813 13.8578 13.8578 14.5857 14.5857 16.5289 16.5289 17.0763 17.0763 k = 0.5978-0.0565 0.4526 ( 1198 PWs) bands (ev): -7.5568 -7.5568 -7.3452 -7.3452 3.6808 3.6808 5.5421 5.5421 6.4160 6.4160 7.1636 7.1636 8.2983 8.2983 9.6867 9.6867 13.8736 13.8736 14.5808 14.5808 16.5283 16.5283 17.0674 17.0674 k = 0.5924-0.0533 0.4615 ( 1195 PWs) bands (ev): -7.5530 -7.5530 -7.3479 -7.3479 3.6966 3.6966 5.4871 5.4871 6.4557 6.4557 7.1658 7.1658 8.2887 8.2887 9.6933 9.6933 13.8926 13.8926 14.5749 14.5749 16.5278 16.5278 17.0564 17.0564 k = 0.5870-0.0502 0.4704 ( 1193 PWs) bands (ev): -7.5487 -7.5487 -7.3511 -7.3511 3.7153 3.7153 5.4283 5.4283 6.4968 6.4968 7.1683 7.1683 8.2774 8.2774 9.7009 9.7009 13.9144 13.9144 14.5680 14.5680 16.5273 16.5273 17.0434 17.0434 k = 0.5815-0.0471 0.4792 ( 1193 PWs) bands (ev): -7.5438 -7.5438 -7.3547 -7.3547 3.7367 3.7367 5.3668 5.3668 6.5383 6.5383 7.1709 7.1709 8.2646 8.2646 9.7094 9.7094 13.9388 13.9388 14.5602 14.5602 16.5270 16.5270 17.0284 17.0284 k = 0.5761-0.0439 0.4881 ( 1199 PWs) bands (ev): -7.5384 -7.5384 -7.3587 -7.3587 3.7607 3.7607 5.3034 5.3034 6.5796 6.5796 7.1734 7.1734 8.2505 8.2505 9.7188 9.7188 13.9656 13.9656 14.5515 14.5515 16.5270 16.5270 17.0113 17.0113 k = 0.5707-0.0408 0.4970 ( 1197 PWs) bands (ev): -7.5325 -7.5325 -7.3630 -7.3630 3.7873 3.7873 5.2387 5.2387 6.6204 6.6204 7.1758 7.1758 8.2352 8.2352 9.7290 9.7290 13.9944 13.9944 14.5419 14.5419 16.5273 16.5273 16.9922 16.9922 k = 0.5652-0.0377 0.5059 ( 1197 PWs) bands (ev): -7.5263 -7.5263 -7.3676 -7.3676 3.8164 3.8164 5.1732 5.1732 6.6604 6.6604 7.1778 7.1778 8.2189 8.2189 9.7399 9.7399 14.0248 14.0248 14.5316 14.5316 16.5283 16.5283 16.9713 16.9713 k = 0.5598-0.0345 0.5147 ( 1197 PWs) bands (ev): -7.5198 -7.5198 -7.3724 -7.3724 3.8478 3.8478 5.1074 5.1074 6.6993 6.6993 7.1792 7.1792 8.2018 8.2018 9.7512 9.7512 14.0564 14.0564 14.5205 14.5205 16.5299 16.5299 16.9485 16.9485 k = 0.5543-0.0314 0.5236 ( 1197 PWs) bands (ev): -7.5131 -7.5131 -7.3774 -7.3774 3.8814 3.8814 5.0418 5.0418 6.7371 6.7371 7.1797 7.1797 8.1843 8.1843 9.7628 9.7628 14.0887 14.0887 14.5088 14.5088 16.5324 16.5324 16.9242 16.9242 k = 0.5489-0.0282 0.5325 ( 1197 PWs) bands (ev): -7.5063 -7.5063 -7.3825 -7.3825 3.9169 3.9169 4.9768 4.9768 6.7737 6.7737 7.1792 7.1792 8.1666 8.1666 9.7745 9.7745 14.1215 14.1215 14.4965 14.4965 16.5360 16.5360 16.8985 16.8985 k = 0.5435-0.0251 0.5414 ( 1199 PWs) bands (ev): -7.4994 -7.4994 -7.3877 -7.3877 3.9542 3.9542 4.9128 4.9128 6.8091 6.8091 7.1772 7.1772 8.1491 8.1491 9.7861 9.7861 14.1541 14.1541 14.4836 14.4836 16.5408 16.5408 16.8717 16.8717 k = 0.5380-0.0220 0.5502 ( 1199 PWs) bands (ev): -7.4927 -7.4927 -7.3928 -7.3928 3.9928 3.9928 4.8503 4.8503 6.8432 6.8432 7.1734 7.1734 8.1321 8.1321 9.7974 9.7974 14.1862 14.1862 14.4703 14.4703 16.5470 16.5470 16.8441 16.8441 k = 0.5326-0.0188 0.5591 ( 1197 PWs) bands (ev): -7.4863 -7.4863 -7.3977 -7.3977 4.0323 4.0323 4.7899 4.7899 6.8761 6.8761 7.1675 7.1675 8.1163 8.1163 9.8080 9.8080 14.2173 14.2173 14.4565 14.4565 16.5548 16.5548 16.8161 16.8161 k = 0.5272-0.0157 0.5680 ( 1201 PWs) bands (ev): -7.4803 -7.4803 -7.4023 -7.4023 4.0719 4.0719 4.7326 4.7326 6.9078 6.9078 7.1591 7.1591 8.1018 8.1018 9.8179 9.8179 14.2469 14.2469 14.4423 14.4423 16.5644 16.5644 16.7880 16.7880 k = 0.5217-0.0126 0.5769 ( 1200 PWs) bands (ev): -7.4750 -7.4750 -7.4064 -7.4064 4.1106 4.1106 4.6793 4.6793 6.9382 6.9382 7.1481 7.1481 8.0893 8.0893 9.8266 9.8266 14.2746 14.2746 14.4279 14.4279 16.5758 16.5758 16.7604 16.7604 k = 0.5163-0.0094 0.5857 ( 1204 PWs) bands (ev): -7.4705 -7.4705 -7.4099 -7.4099 4.1467 4.1467 4.6319 4.6319 6.9673 6.9673 7.1342 7.1342 8.0791 8.0791 9.8338 9.8338 14.3000 14.3000 14.4132 14.4132 16.5888 16.5888 16.7339 16.7339 k = 0.5109-0.0063 0.5946 ( 1216 PWs) bands (ev): -7.4672 -7.4672 -7.4124 -7.4124 4.1773 4.1773 4.5932 4.5932 6.9946 6.9946 7.1178 7.1178 8.0715 8.0715 9.8394 9.8394 14.3223 14.3223 14.3988 14.3988 16.6030 16.6030 16.7095 16.7095 k = 0.5054-0.0031 0.6035 ( 1216 PWs) bands (ev): -7.4652 -7.4652 -7.4139 -7.4139 4.1986 4.1986 4.5671 4.5671 7.0181 7.0181 7.1008 7.1008 8.0668 8.0668 9.8429 9.8429 14.3404 14.3404 14.3856 14.3856 16.6166 16.6166 16.6896 16.6896 k = 0.5000-0.0000 0.6124 ( 1216 PWs) bands (ev): -7.4646 -7.4646 -7.4144 -7.4144 4.2063 4.2063 4.5578 4.5578 7.0296 7.0296 7.0914 7.0914 8.0652 8.0652 9.8442 9.8442 14.3489 14.3489 14.3787 14.3787 16.6233 16.6233 16.6807 16.6807 k = 0.5000-0.0000 0.6124 ( 1216 PWs) bands (ev): -7.4646 -7.4646 -7.4144 -7.4144 4.2063 4.2063 4.5578 4.5578 7.0296 7.0296 7.0914 7.0914 8.0652 8.0652 9.8442 9.8442 14.3489 14.3489 14.3787 14.3787 16.6233 16.6233 16.6807 16.6807 k = 0.5000 0.0063 0.6035 ( 1216 PWs) bands (ev): -7.4648 -7.4648 -7.4146 -7.4146 4.2067 4.2067 4.5596 4.5596 7.0274 7.0274 7.0893 7.0893 8.0687 8.0687 9.8410 9.8410 14.3471 14.3471 14.3786 14.3786 16.6250 16.6250 16.6823 16.6823 k = 0.5000 0.0126 0.5946 ( 1210 PWs) bands (ev): -7.4654 -7.4654 -7.4150 -7.4150 4.2077 4.2077 4.5652 4.5652 7.0191 7.0191 7.0849 7.0849 8.0790 8.0790 9.8315 9.8315 14.3418 14.3418 14.3783 14.3783 16.6292 16.6292 16.6879 16.6879 k = 0.5000 0.0188 0.5857 ( 1204 PWs) bands (ev): -7.4668 -7.4668 -7.4154 -7.4154 4.2094 4.2094 4.5744 4.5744 7.0011 7.0011 7.0825 7.0825 8.0954 8.0954 9.8157 9.8157 14.3333 14.3333 14.3775 14.3775 16.6338 16.6338 16.6995 16.6995 k = 0.5000 0.0251 0.5769 ( 1204 PWs) bands (ev): -7.4693 -7.4693 -7.4153 -7.4153 4.2119 4.2119 4.5873 4.5873 6.9720 6.9720 7.0847 7.0847 8.1167 8.1167 9.7937 9.7937 14.3219 14.3219 14.3763 14.3763 16.6367 16.6367 16.7188 16.7188 k = 0.5000 0.0314 0.5680 ( 1198 PWs) bands (ev): -7.4735 -7.4735 -7.4143 -7.4143 4.2150 4.2150 4.6038 4.6038 6.9336 6.9336 7.0908 7.0908 8.1418 8.1418 9.7657 9.7657 14.3078 14.3078 14.3745 14.3745 16.6373 16.6373 16.7459 16.7459 k = 0.5000 0.0377 0.5591 ( 1200 PWs) bands (ev): -7.4796 -7.4796 -7.4120 -7.4120 4.2188 4.2188 4.6237 4.6237 6.8880 6.8880 7.1001 7.1001 8.1696 8.1696 9.7317 9.7317 14.2914 14.2914 14.3721 14.3721 16.6359 16.6359 16.7802 16.7802 k = 0.5000 0.0439 0.5502 ( 1198 PWs) bands (ev): -7.4877 -7.4877 -7.4084 -7.4084 4.2234 4.2234 4.6471 4.6471 6.8369 6.8369 7.1119 7.1119 8.1990 8.1990 9.6920 9.6920 14.2731 14.2731 14.3691 14.3691 16.6330 16.6330 16.8208 16.8208 k = 0.5000 0.0502 0.5414 ( 1200 PWs) bands (ev): -7.4977 -7.4977 -7.4034 -7.4034 4.2287 4.2287 4.6738 4.6738 6.7816 6.7816 7.1260 7.1260 8.2290 8.2290 9.6468 9.6468 14.2530 14.2530 14.3653 14.3653 16.6287 16.6287 16.8667 16.8667 k = 0.5000 0.0565 0.5325 ( 1200 PWs) bands (ev): -7.5095 -7.5095 -7.3972 -7.3972 4.2348 4.2348 4.7036 4.7036 6.7232 6.7232 7.1421 7.1421 8.2591 8.2591 9.5964 9.5964 14.2316 14.2316 14.3607 14.3607 16.6232 16.6232 16.9173 16.9173 k = 0.5000 0.0628 0.5236 ( 1200 PWs) bands (ev): -7.5229 -7.5229 -7.3900 -7.3900 4.2417 4.2417 4.7364 4.7364 6.6625 6.6625 7.1601 7.1601 8.2885 8.2885 9.5409 9.5409 14.2093 14.2093 14.3553 14.3553 16.6167 16.6167 16.9721 16.9721 k = 0.5000 0.0690 0.5147 ( 1200 PWs) bands (ev): -7.5377 -7.5377 -7.3817 -7.3817 4.2493 4.2493 4.7720 4.7720 6.6004 6.6004 7.1799 7.1799 8.3168 8.3168 9.4807 9.4807 14.1862 14.1862 14.3489 14.3489 16.6093 16.6093 17.0304 17.0304 k = 0.5000 0.0753 0.5059 ( 1200 PWs) bands (ev): -7.5539 -7.5539 -7.3726 -7.3726 4.2578 4.2578 4.8102 4.8102 6.5374 6.5374 7.2014 7.2014 8.3436 8.3436 9.4161 9.4161 14.1626 14.1626 14.3414 14.3414 16.6010 16.6010 17.0918 17.0918 k = 0.5000 0.0816 0.4970 ( 1196 PWs) bands (ev): -7.5712 -7.5712 -7.3626 -7.3626 4.2671 4.2671 4.8506 4.8506 6.4743 6.4743 7.2245 7.2245 8.3685 8.3685 9.3474 9.3474 14.1387 14.1387 14.3328 14.3328 16.5919 16.5919 17.1558 17.1558 k = 0.5000 0.0879 0.4881 ( 1196 PWs) bands (ev): -7.5896 -7.5896 -7.3520 -7.3520 4.2772 4.2772 4.8930 4.8930 6.4118 6.4118 7.2490 7.2490 8.3914 8.3914 9.2749 9.2749 14.1147 14.1147 14.3230 14.3230 16.5822 16.5822 17.2220 17.2220 k = 0.5000 0.0941 0.4792 ( 1196 PWs) bands (ev): -7.6090 -7.6090 -7.3407 -7.3407 4.2882 4.2882 4.9369 4.9369 6.3503 6.3503 7.2750 7.2750 8.4121 8.4121 9.1991 9.1991 14.0909 14.0909 14.3118 14.3118 16.5720 16.5720 17.2900 17.2900 k = 0.5000 0.1004 0.4704 ( 1194 PWs) bands (ev): -7.6291 -7.6291 -7.3288 -7.3288 4.3001 4.3001 4.9818 4.9818 6.2907 6.2907 7.3023 7.3023 8.4304 8.4304 9.1201 9.1201 14.0672 14.0672 14.2992 14.2992 16.5614 16.5614 17.3595 17.3595 k = 0.5000 0.1067 0.4615 ( 1194 PWs) bands (ev): -7.6500 -7.6500 -7.3165 -7.3165 4.3129 4.3129 5.0271 5.0271 6.2337 6.2337 7.3308 7.3308 8.4462 8.4462 9.0384 9.0384 14.0438 14.0438 14.2851 14.2851 16.5506 16.5506 17.4302 17.4302 k = 0.5000 0.1130 0.4526 ( 1196 PWs) bands (ev): -7.6714 -7.6714 -7.3036 -7.3036 4.3266 4.3266 5.0719 5.0719 6.1803 6.1803 7.3603 7.3603 8.4594 8.4594 8.9544 8.9544 14.0208 14.0208 14.2694 14.2694 16.5397 16.5397 17.5017 17.5017 k = 0.5000 0.1192 0.4437 ( 1198 PWs) bands (ev): -7.6934 -7.6934 -7.2904 -7.2904 4.3411 4.3411 5.1152 5.1152 6.1316 6.1316 7.3908 7.3908 8.4699 8.4699 8.8684 8.8684 13.9982 13.9982 14.2522 14.2522 16.5289 16.5289 17.5738 17.5738 k = 0.5000 0.1255 0.4349 ( 1202 PWs) bands (ev): -7.7157 -7.7157 -7.2769 -7.2769 4.3567 4.3567 5.1556 5.1556 6.0890 6.0890 7.4221 7.4221 8.4778 8.4778 8.7808 8.7808 13.9761 13.9761 14.2333 14.2333 16.5184 16.5184 17.6463 17.6463 k = 0.5000 0.1318 0.4260 ( 1202 PWs) bands (ev): -7.7382 -7.7382 -7.2631 -7.2631 4.3731 4.3731 5.1915 5.1915 6.0542 6.0542 7.4541 7.4541 8.4828 8.4828 8.6921 8.6921 13.9545 13.9545 14.2128 14.2128 16.5082 16.5082 17.7190 17.7190 k = 0.5000 0.1381 0.4171 ( 1200 PWs) bands (ev): -7.7609 -7.7609 -7.2491 -7.2491 4.3905 4.3905 5.2209 5.2209 6.0291 6.0291 7.4866 7.4866 8.4847 8.4847 8.6029 8.6029 13.9334 13.9334 14.1907 14.1907 16.4984 16.4984 17.7916 17.7916 k = 0.5000 0.1443 0.4082 ( 1198 PWs) bands (ev): -7.7836 -7.7836 -7.2349 -7.2349 4.4087 4.4087 5.2420 5.2420 6.0156 6.0156 7.5194 7.5194 8.4799 8.4799 8.5173 8.5173 13.9129 13.9129 14.1671 14.1671 16.4893 16.4893 17.8640 17.8640 k = 0.5000 0.1506 0.3994 ( 1204 PWs) bands (ev): -7.8063 -7.8063 -7.2208 -7.2208 4.4279 4.4279 5.2534 5.2534 6.0150 6.0150 7.5525 7.5525 8.4168 8.4168 8.4870 8.4870 13.8929 13.8929 14.1420 14.1420 16.4808 16.4808 17.9361 17.9361 k = 0.5000 0.1569 0.3905 ( 1204 PWs) bands (ev): -7.8287 -7.8287 -7.2066 -7.2066 4.4479 4.4479 5.2546 5.2546 6.0278 6.0278 7.5855 7.5855 8.3280 8.3280 8.4802 8.4802 13.8735 13.8735 14.1157 14.1157 16.4731 16.4731 18.0076 18.0076 k = 0.5000 0.1632 0.3816 ( 1204 PWs) bands (ev): -7.8509 -7.8509 -7.1925 -7.1925 4.4687 4.4687 5.2462 5.2462 6.0531 6.0531 7.6183 7.6183 8.2386 8.2386 8.4720 8.4720 13.8547 13.8547 14.0882 14.0882 16.4661 16.4661 18.0785 18.0785 k = 0.5000 0.1694 0.3727 ( 1198 PWs) bands (ev): -7.8727 -7.8727 -7.1786 -7.1786 4.4903 4.4903 5.2299 5.2299 6.0894 6.0894 7.6505 7.6505 8.1502 8.1502 8.4616 8.4616 13.8365 13.8365 14.0597 14.0597 16.4600 16.4600 18.1486 18.1486 k = 0.5000 0.1757 0.3639 ( 1200 PWs) bands (ev): -7.8940 -7.8940 -7.1649 -7.1649 4.5126 4.5126 5.2074 5.2074 6.1345 6.1345 7.6815 7.6815 8.0635 8.0635 8.4488 8.4488 13.8188 13.8188 14.0305 14.0305 16.4546 16.4546 18.2179 18.2179 k = 0.5000 0.1820 0.3550 ( 1196 PWs) bands (ev): -7.9148 -7.9148 -7.1514 -7.1514 4.5355 4.5355 5.1808 5.1808 6.1866 6.1866 7.7101 7.7101 7.9801 7.9801 8.4338 8.4338 13.8018 13.8018 14.0007 14.0007 16.4500 16.4500 18.2863 18.2863 k = 0.5000 0.1883 0.3461 ( 1198 PWs) bands (ev): -7.9348 -7.9348 -7.1384 -7.1384 4.5589 4.5589 5.1516 5.1516 6.2438 6.2438 7.7327 7.7327 7.9037 7.9037 8.4165 8.4165 13.7853 13.7853 13.9707 13.9707 16.4461 16.4461 18.3536 18.3536 k = 0.5000 0.1945 0.3372 ( 1198 PWs) bands (ev): -7.9541 -7.9541 -7.1257 -7.1257 4.5828 4.5828 5.1210 5.1210 6.3047 6.3047 7.7342 7.7342 7.8497 7.8497 8.3971 8.3971 13.7695 13.7695 13.9407 13.9407 16.4430 16.4430 18.4199 18.4199 k = 0.5000 0.2008 0.3284 ( 1196 PWs) bands (ev): -7.9726 -7.9726 -7.1135 -7.1135 4.6069 4.6069 5.0900 5.0900 6.3680 6.3680 7.6906 7.6906 7.8423 7.8423 8.3757 8.3757 13.7543 13.7543 13.9110 13.9110 16.4405 16.4405 18.4851 18.4851 k = 0.5000 0.2071 0.3195 ( 1198 PWs) bands (ev): -7.9902 -7.9902 -7.1018 -7.1018 4.6311 4.6311 5.0595 5.0595 6.4328 6.4328 7.6238 7.6238 7.8596 7.8596 8.3525 8.3525 13.7397 13.7397 13.8820 13.8820 16.4386 16.4386 18.5492 18.5492 k = 0.5000 0.2134 0.3106 ( 1194 PWs) bands (ev): -8.0067 -8.0067 -7.0908 -7.0908 4.6552 4.6552 5.0298 5.0298 6.4982 6.4982 7.5535 7.5535 7.8823 7.8823 8.3277 8.3277 13.7258 13.7258 13.8539 13.8539 16.4372 16.4372 18.6121 18.6121 k = 0.5000 0.2196 0.3017 ( 1194 PWs) bands (ev): -8.0222 -8.0222 -7.0804 -7.0804 4.6791 4.6791 5.0015 5.0015 6.5634 6.5634 7.4846 7.4846 7.9055 7.9055 8.3016 8.3016 13.7124 13.7124 13.8270 13.8270 16.4362 16.4362 18.6737 18.6737 k = 0.5000 0.2259 0.2929 ( 1192 PWs) bands (ev): -8.0366 -8.0366 -7.0707 -7.0707 4.7024 4.7024 4.9750 4.9750 6.6277 6.6277 7.4188 7.4188 7.9278 7.9278 8.2746 8.2746 13.6997 13.6997 13.8018 13.8018 16.4356 16.4356 18.7341 18.7341 k = 0.5000 0.2322 0.2840 ( 1192 PWs) bands (ev): -8.0498 -8.0498 -7.0618 -7.0618 4.7248 4.7248 4.9503 4.9503 6.6904 6.6904 7.3571 7.3571 7.9485 7.9485 8.2470 8.2470 13.6876 13.6876 13.7785 13.7785 16.4353 16.4353 18.7932 18.7932 k = 0.5000 0.2385 0.2751 ( 1192 PWs) bands (ev): -8.0618 -8.0618 -7.0536 -7.0536 4.7462 4.7462 4.9279 4.9279 6.7506 6.7506 7.3001 7.3001 7.9670 7.9670 8.2195 8.2195 13.6760 13.6760 13.7575 13.7575 16.4353 16.4353 18.8508 18.8508 k = 0.5000 0.2447 0.2662 ( 1198 PWs) bands (ev): -8.0724 -8.0724 -7.0464 -7.0464 4.7661 4.7661 4.9078 4.9078 6.8075 6.8075 7.2482 7.2482 7.9830 7.9830 8.1929 8.1929 13.6650 13.6650 13.7389 13.7389 16.4354 16.4354 18.9068 18.9068 k = 0.5000 0.2510 0.2574 ( 1198 PWs) bands (ev): -8.0818 -8.0818 -7.0400 -7.0400 4.7842 4.7842 4.8902 4.8902 6.8603 6.8603 7.2021 7.2021 7.9958 7.9958 8.1681 8.1681 13.6547 13.6547 13.7231 13.7231 16.4356 16.4356 18.9607 18.9607 k = 0.5000 0.2573 0.2485 ( 1200 PWs) bands (ev): -8.0897 -8.0897 -7.0345 -7.0345 4.8003 4.8003 4.8752 4.8752 6.9079 6.9079 7.1622 7.1622 8.0050 8.0050 8.1465 8.1465 13.6452 13.6452 13.7101 13.7101 16.4359 16.4359 19.0118 19.0118 k = 0.5000 0.2636 0.2396 ( 1194 PWs) bands (ev): -8.0963 -8.0963 -7.0300 -7.0300 4.8138 4.8138 4.8629 4.8629 6.9493 6.9493 7.1288 7.1288 8.0100 8.0100 8.1293 8.1293 13.6368 13.6368 13.6997 13.6997 16.4362 16.4362 19.0586 19.0586 k = 0.5000 0.2698 0.2307 ( 1194 PWs) bands (ev): -8.1014 -8.1014 -7.0265 -7.0265 4.8245 4.8245 4.8535 4.8535 6.9832 6.9832 7.1024 7.1024 8.0109 8.0109 8.1174 8.1174 13.6298 13.6298 13.6920 13.6920 16.4365 16.4365 19.0989 19.0989 k = 0.5000 0.2761 0.2219 ( 1194 PWs) bands (ev): -8.1051 -8.1051 -7.0240 -7.0240 4.8318 4.8318 4.8473 4.8473 7.0084 7.0084 7.0833 7.0833 8.0090 8.0090 8.1106 8.1106 13.6246 13.6246 13.6866 13.6866 16.4367 16.4367 19.1292 19.1292 k = 0.5000 0.2824 0.2130 ( 1194 PWs) bands (ev): -8.1073 -8.1073 -7.0224 -7.0224 4.8349 4.8349 4.8448 4.8448 7.0241 7.0241 7.0717 7.0717 8.0066 8.0066 8.1073 8.1073 13.6213 13.6213 13.6834 13.6834 16.4368 16.4368 19.1474 19.1474 k = 0.5000 0.2887 0.2041 ( 1194 PWs) bands (ev): -8.1080 -8.1080 -7.0219 -7.0219 4.8353 4.8353 4.8447 4.8447 7.0294 7.0294 7.0678 7.0678 8.0055 8.0055 8.1064 8.1064 13.6202 13.6202 13.6823 13.6823 16.4369 16.4369 19.1533 19.1533 k = 0.5000 0.2887 0.2041 ( 1194 PWs) bands (ev): -8.1080 -8.1080 -7.0219 -7.0219 4.8353 4.8353 4.8447 4.8447 7.0294 7.0294 7.0678 7.0678 8.0055 8.0055 8.1064 8.1064 13.6202 13.6202 13.6823 13.6823 16.4369 16.4369 19.1533 19.1533 k = 0.4969 0.2869 0.2143 ( 1194 PWs) bands (ev): -8.1073 -8.1073 -7.0224 -7.0224 4.8349 4.8349 4.8448 4.8448 7.0241 7.0241 7.0717 7.0717 8.0066 8.0066 8.1073 8.1073 13.6213 13.6213 13.6834 13.6834 16.4368 16.4368 19.1474 19.1474 k = 0.4938 0.2851 0.2245 ( 1194 PWs) bands (ev): -8.1051 -8.1051 -7.0240 -7.0240 4.8318 4.8318 4.8472 4.8472 7.0086 7.0086 7.0832 7.0832 8.0090 8.0090 8.1105 8.1105 13.6245 13.6245 13.6865 13.6865 16.4367 16.4367 19.1294 19.1294 k = 0.4906 0.2833 0.2347 ( 1194 PWs) bands (ev): -8.1015 -8.1015 -7.0265 -7.0265 4.8246 4.8246 4.8534 4.8534 6.9835 6.9835 7.1021 7.1021 8.0109 8.0109 8.1173 8.1173 13.6297 13.6297 13.6919 13.6919 16.4365 16.4365 19.0993 19.0993 k = 0.4875 0.2815 0.2449 ( 1194 PWs) bands (ev): -8.0964 -8.0964 -7.0300 -7.0300 4.8139 4.8139 4.8628 4.8628 6.9499 6.9499 7.1283 7.1283 8.0100 8.0100 8.1291 8.1291 13.6366 13.6366 13.6996 13.6996 16.4362 16.4362 19.0593 19.0593 k = 0.4844 0.2797 0.2552 ( 1195 PWs) bands (ev): -8.0899 -8.0899 -7.0344 -7.0344 4.8004 4.8004 4.8751 4.8751 6.9088 6.9088 7.1615 7.1615 8.0051 8.0051 8.1462 8.1462 13.6449 13.6449 13.7099 13.7099 16.4359 16.4359 19.0127 19.0127 k = 0.4813 0.2778 0.2654 ( 1195 PWs) bands (ev): -8.0820 -8.0820 -7.0399 -7.0399 4.7842 4.7842 4.8903 4.8903 6.8615 6.8615 7.2012 7.2012 7.9958 7.9958 8.1678 8.1678 13.6541 13.6541 13.7231 13.7231 16.4356 16.4356 18.9618 18.9618 k = 0.4781 0.2760 0.2756 ( 1195 PWs) bands (ev): -8.0727 -8.0727 -7.0462 -7.0462 4.7658 4.7658 4.9082 4.9082 6.8090 6.8090 7.2470 7.2470 7.9828 7.9828 8.1926 8.1926 13.6640 13.6640 13.7391 13.7391 16.4354 16.4354 18.9080 18.9080 k = 0.4750 0.2742 0.2858 ( 1195 PWs) bands (ev): -8.0621 -8.0621 -7.0534 -7.0534 4.7454 4.7454 4.9288 4.9288 6.7523 6.7523 7.2987 7.2987 7.9666 7.9666 8.2194 8.2194 13.6743 13.6743 13.7582 13.7582 16.4353 16.4353 18.8521 18.8521 k = 0.4719 0.2724 0.2960 ( 1197 PWs) bands (ev): -8.0503 -8.0503 -7.0614 -7.0614 4.7233 4.7233 4.9521 4.9521 6.6923 6.6923 7.3556 7.3556 7.9474 7.9474 8.2472 8.2472 13.6847 13.6847 13.7801 13.7801 16.4353 16.4353 18.7945 18.7945 k = 0.4688 0.2706 0.3062 ( 1197 PWs) bands (ev): -8.0372 -8.0372 -7.0703 -7.0703 4.6998 4.6998 4.9780 4.9780 6.6298 6.6298 7.4174 7.4174 7.9258 7.9258 8.2752 8.2752 13.6953 13.6953 13.8047 13.8047 16.4356 16.4356 18.7352 18.7352 k = 0.4656 0.2688 0.3164 ( 1195 PWs) bands (ev): -8.0230 -8.0230 -7.0799 -7.0799 4.6750 4.6750 5.0065 5.0065 6.5655 6.5655 7.4835 7.4835 7.9020 7.9020 8.3029 8.3029 13.7059 13.7059 13.8317 13.8317 16.4362 16.4362 18.6746 18.6746 k = 0.4625 0.2670 0.3266 ( 1199 PWs) bands (ev): -8.0076 -8.0076 -7.0902 -7.0902 4.6491 4.6491 5.0376 5.0376 6.5000 6.5000 7.5534 7.5534 7.8762 7.8762 8.3300 8.3300 13.7164 13.7164 13.8610 13.8610 16.4372 16.4372 18.6125 18.6125 k = 0.4594 0.2652 0.3368 ( 1201 PWs) bands (ev): -7.9912 -7.9912 -7.1011 -7.1011 4.6222 4.6222 5.0711 5.0711 6.4340 6.4340 7.6267 7.6267 7.8488 7.8488 8.3560 8.3560 13.7269 13.7269 13.8922 13.8922 16.4387 16.4387 18.5491 18.5491 k = 0.4562 0.2634 0.3470 ( 1201 PWs) bands (ev): -7.9738 -7.9738 -7.1127 -7.1127 4.5945 4.5945 5.1071 5.1071 6.3680 6.3680 7.7019 7.7019 7.8206 7.8206 8.3808 8.3808 13.7372 13.7372 13.9251 13.9251 16.4407 16.4407 18.4843 18.4843 k = 0.4531 0.2616 0.3572 ( 1205 PWs) bands (ev): -7.9555 -7.9555 -7.1247 -7.1247 4.5660 4.5660 5.1455 5.1455 6.3025 6.3025 7.7657 7.7657 7.8050 7.8050 8.4042 8.4042 13.7471 13.7471 13.9595 13.9595 16.4433 16.4433 18.4183 18.4183 k = 0.4500 0.2598 0.3674 ( 1208 PWs) bands (ev): -7.9365 -7.9365 -7.1372 -7.1372 4.5366 4.5366 5.1862 5.1862 6.2380 6.2380 7.7499 7.7499 7.8696 7.8696 8.4263 8.4263 13.7568 13.7568 13.9950 13.9950 16.4467 16.4467 18.3509 18.3509 k = 0.4469 0.2580 0.3776 ( 1202 PWs) bands (ev): -7.9167 -7.9167 -7.1501 -7.1501 4.5064 4.5064 5.2292 5.2292 6.1751 6.1751 7.7176 7.7176 7.9510 7.9510 8.4471 8.4471 13.7659 13.7659 14.0315 14.0315 16.4508 16.4508 18.2824 18.2824 k = 0.4437 0.2562 0.3878 ( 1206 PWs) bands (ev): -7.8963 -7.8963 -7.1632 -7.1632 4.4754 4.4754 5.2743 5.2743 6.1142 6.1142 7.6830 7.6830 8.0344 8.0344 8.4667 8.4667 13.7745 13.7745 14.0687 14.0687 16.4558 16.4558 18.2127 18.2127 k = 0.4406 0.2544 0.3980 ( 1206 PWs) bands (ev): -7.8754 -7.8754 -7.1766 -7.1766 4.4434 4.4434 5.3214 5.3214 6.0557 6.0557 7.6472 7.6472 8.1181 8.1181 8.4858 8.4858 13.7825 13.7825 14.1063 14.1063 16.4616 16.4616 18.1421 18.1421 k = 0.4375 0.2526 0.4082 ( 1204 PWs) bands (ev): -7.8541 -7.8541 -7.1902 -7.1902 4.4105 4.4105 5.3706 5.3706 6.0001 6.0001 7.6104 7.6104 8.2004 8.2004 8.5053 8.5053 13.7898 13.7898 14.1441 14.1441 16.4685 16.4685 18.0705 18.0705 k = 0.4344 0.2508 0.4185 ( 1204 PWs) bands (ev): -7.8325 -7.8325 -7.2037 -7.2037 4.3764 4.3764 5.4216 5.4216 5.9478 5.9478 7.5729 7.5729 8.2788 8.2788 8.5273 8.5273 13.7963 13.7963 14.1819 14.1819 16.4763 16.4763 17.9982 17.9982 k = 0.4313 0.2490 0.4287 ( 1200 PWs) bands (ev): -7.8108 -7.8108 -7.2173 -7.2173 4.3412 4.3412 5.4743 5.4743 5.8991 5.8991 7.5347 7.5347 8.3485 8.3485 8.5563 8.5563 13.8021 13.8021 14.2193 14.2193 16.4851 16.4851 17.9254 17.9254 k = 0.4281 0.2472 0.4389 ( 1200 PWs) bands (ev): -7.7891 -7.7891 -7.2307 -7.2307 4.3049 4.3049 5.5286 5.5286 5.8544 5.8544 7.4962 7.4962 8.4028 8.4028 8.5985 8.5985 13.8071 13.8071 14.2561 14.2561 16.4949 16.4949 17.8523 17.8523 k = 0.4250 0.2454 0.4491 ( 1200 PWs) bands (ev): -7.7675 -7.7675 -7.2438 -7.2438 4.2673 4.2673 5.5843 5.5843 5.8139 5.8139 7.4575 7.4575 8.4379 8.4379 8.6575 8.6575 13.8113 13.8113 14.2922 14.2922 16.5056 16.5056 17.7792 17.7792 k = 0.4219 0.2436 0.4593 ( 1196 PWs) bands (ev): -7.7461 -7.7461 -7.2566 -7.2566 4.2286 4.2286 5.6411 5.6411 5.7779 5.7779 7.4188 7.4188 8.4575 8.4575 8.7291 8.7291 13.8147 13.8147 14.3271 14.3271 16.5172 16.5172 17.7064 17.7064 k = 0.4188 0.2418 0.4695 ( 1196 PWs) bands (ev): -7.7253 -7.7253 -7.2690 -7.2690 4.1888 4.1888 5.6983 5.6983 5.7470 5.7470 7.3802 7.3802 8.4674 8.4674 8.8071 8.8071 13.8174 13.8174 14.3608 14.3608 16.5294 16.5294 17.6342 17.6342 k = 0.4156 0.2400 0.4797 ( 1198 PWs) bands (ev): -7.7051 -7.7051 -7.2807 -7.2807 4.1480 4.1480 5.7172 5.7172 5.7596 5.7596 7.3421 7.3421 8.4714 8.4714 8.8875 8.8875 13.8195 13.8195 14.3929 14.3929 16.5423 16.5423 17.5630 17.5630 k = 0.4125 0.2382 0.4899 ( 1192 PWs) bands (ev): -7.6856 -7.6856 -7.2917 -7.2917 4.1064 4.1064 5.6954 5.6954 5.8179 5.8179 7.3047 7.3047 8.4711 8.4711 8.9683 8.9683 13.8210 13.8210 14.4233 14.4233 16.5554 16.5554 17.4935 17.4935 k = 0.4094 0.2364 0.5001 ( 1194 PWs) bands (ev): -7.6672 -7.6672 -7.3019 -7.3019 4.0642 4.0642 5.6774 5.6774 5.8769 5.8769 7.2685 7.2685 8.4678 8.4678 9.0479 9.0479 13.8220 13.8220 14.4517 14.4517 16.5684 16.5684 17.4262 17.4262 k = 0.4062 0.2345 0.5103 ( 1192 PWs) bands (ev): -7.6499 -7.6499 -7.3111 -7.3111 4.0218 4.0218 5.6635 5.6635 5.9356 5.9356 7.2337 7.2337 8.4617 8.4617 9.1256 9.1256 13.8226 13.8226 14.4780 14.4780 16.5808 16.5808 17.3618 17.3618 k = 0.4031 0.2327 0.5205 ( 1194 PWs) bands (ev): -7.6341 -7.6341 -7.3191 -7.3191 3.9792 3.9792 5.6536 5.6536 5.9934 5.9934 7.2010 7.2010 8.4535 8.4535 9.2007 9.2007 13.8230 13.8230 14.5019 14.5019 16.5921 16.5921 17.3012 17.3012 k = 0.4000 0.2309 0.5307 ( 1192 PWs) bands (ev): -7.6198 -7.6198 -7.3260 -7.3260 3.9369 3.9369 5.6476 5.6476 6.0494 6.0494 7.1710 7.1710 8.4433 8.4433 9.2725 9.2725 13.8231 13.8231 14.5233 14.5233 16.6015 16.6015 17.2456 17.2456 k = 0.3969 0.2291 0.5409 ( 1196 PWs) bands (ev): -7.6072 -7.6072 -7.3314 -7.3314 3.8952 3.8952 5.6451 5.6451 6.1027 6.1027 7.1445 7.1445 8.4314 8.4314 9.3405 9.3405 13.8232 13.8232 14.5421 14.5421 16.6080 16.6080 17.1961 17.1961 k = 0.3937 0.2273 0.5511 ( 1199 PWs) bands (ev): -7.5964 -7.5964 -7.3356 -7.3356 3.8543 3.8543 5.6458 5.6458 6.1523 6.1523 7.1227 7.1227 8.4181 8.4181 9.4042 9.4042 13.8234 13.8234 14.5582 14.5582 16.6105 16.6105 17.1541 17.1541 k = 0.3906 0.2255 0.5613 ( 1197 PWs) bands (ev): -7.5875 -7.5875 -7.3383 -7.3383 3.8147 3.8147 5.6494 5.6494 6.1967 6.1967 7.1068 7.1068 8.4035 8.4035 9.4631 9.4631 13.8237 13.8237 14.5714 14.5714 16.6082 16.6082 17.1209 17.1209 k = 0.3875 0.2237 0.5715 ( 1203 PWs) bands (ev): -7.5803 -7.5803 -7.3399 -7.3399 3.7765 3.7765 5.6555 5.6555 6.2345 6.2345 7.0982 7.0982 8.3879 8.3879 9.5169 9.5169 13.8241 13.8241 14.5818 14.5818 16.6004 16.6004 17.0974 17.0974 k = 0.3844 0.2219 0.5818 ( 1205 PWs) bands (ev): -7.5748 -7.5748 -7.3404 -7.3404 3.7401 3.7401 5.6638 5.6638 6.2643 6.2643 7.0983 7.0983 8.3715 8.3715 9.5649 9.5649 13.8249 13.8249 14.5892 14.5892 16.5874 16.5874 17.0837 17.0837 k = 0.3812 0.2201 0.5920 ( 1204 PWs) bands (ev): -7.5707 -7.5707 -7.3402 -7.3402 3.7058 3.7058 5.6739 5.6739 6.2847 6.2847 7.1080 7.1080 8.3547 8.3547 9.6070 9.6070 13.8260 13.8260 14.5938 14.5938 16.5702 16.5702 17.0791 17.0791 k = 0.3781 0.2183 0.6022 ( 1202 PWs) bands (ev): -7.5677 -7.5677 -7.3395 -7.3395 3.6738 3.6738 5.6853 5.6853 6.2954 6.2954 7.1280 7.1280 8.3377 8.3377 9.6426 9.6426 13.8274 13.8274 14.5956 14.5956 16.5505 16.5505 17.0824 17.0824 k = 0.3750 0.2165 0.6124 ( 1202 PWs) bands (ev): -7.5656 -7.5656 -7.3388 -7.3388 3.6444 3.6444 5.6976 5.6976 6.2963 6.2963 7.1579 7.1579 8.3208 8.3208 9.6715 9.6715 13.8291 13.8291 14.5946 14.5946 16.5300 16.5300 17.0920 17.0920 k = 0.6250-0.0722 0.4082 ( 1202 PWs) bands (ev): -7.5656 -7.5656 -7.3388 -7.3388 3.6444 3.6444 5.6976 5.6976 6.2963 6.2963 7.1579 7.1579 8.3208 8.3208 9.6715 9.6715 13.8291 13.8291 14.5946 14.5946 16.5300 16.5300 17.0920 17.0920 k = 0.6196-0.0816 0.4082 ( 1202 PWs) bands (ev): -7.5630 -7.5630 -7.3374 -7.3374 3.5957 3.5957 5.7209 5.7209 6.2903 6.2903 7.2173 7.2173 8.2919 8.2919 9.7144 9.7144 13.8308 13.8308 14.5904 14.5904 16.4955 16.4955 17.1149 17.1149 k = 0.6141-0.0910 0.4082 ( 1202 PWs) bands (ev): -7.5612 -7.5612 -7.3356 -7.3356 3.5473 3.5473 5.7468 5.7468 6.2851 6.2851 7.2750 7.2750 8.2635 8.2635 9.7542 9.7542 13.8295 13.8295 14.5863 14.5863 16.4624 16.4624 17.1405 17.1405 k = 0.6087-0.1004 0.4082 ( 1200 PWs) bands (ev): -7.5602 -7.5602 -7.3335 -7.3335 3.4996 3.4996 5.7747 5.7747 6.2807 6.2807 7.3309 7.3309 8.2357 8.2357 9.7912 9.7912 13.8253 13.8253 14.5823 14.5823 16.4311 16.4311 17.1685 17.1685 k = 0.6033-0.1098 0.4082 ( 1190 PWs) bands (ev): -7.5598 -7.5598 -7.3311 -7.3311 3.4529 3.4529 5.8044 5.8044 6.2770 6.2770 7.3848 7.3848 8.2085 8.2085 9.8253 9.8253 13.8182 13.8182 14.5783 14.5783 16.4017 16.4017 17.1987 17.1987 k = 0.5978-0.1192 0.4082 ( 1190 PWs) bands (ev): -7.5600 -7.5600 -7.3284 -7.3284 3.4074 3.4074 5.8354 5.8354 6.2740 6.2740 7.4368 7.4368 8.1822 8.1822 9.8566 9.8566 13.8083 13.8083 14.5744 14.5744 16.3743 16.3743 17.2309 17.2309 k = 0.5924-0.1286 0.4082 ( 1198 PWs) bands (ev): -7.5607 -7.5607 -7.3256 -7.3256 3.3633 3.3633 5.8673 5.8673 6.2716 6.2716 7.4866 7.4866 8.1568 8.1568 9.8853 9.8853 13.7958 13.7958 14.5707 14.5707 16.3491 16.3491 17.2646 17.2646 k = 0.5870-0.1381 0.4082 ( 1198 PWs) bands (ev): -7.5619 -7.5619 -7.3227 -7.3227 3.3208 3.3208 5.8997 5.8997 6.2698 6.2698 7.5343 7.5343 8.1324 8.1324 9.9115 9.9115 13.7810 13.7810 14.5671 14.5671 16.3261 16.3261 17.2996 17.2996 k = 0.5815-0.1475 0.4082 ( 1198 PWs) bands (ev): -7.5635 -7.5635 -7.3196 -7.3196 3.2801 3.2801 5.9322 5.9322 6.2686 6.2686 7.5795 7.5795 8.1091 8.1091 9.9352 9.9352 13.7641 13.7641 14.5636 14.5636 16.3053 16.3053 17.3354 17.3354 k = 0.5761-0.1569 0.4082 ( 1204 PWs) bands (ev): -7.5653 -7.5653 -7.3165 -7.3165 3.2415 3.2415 5.9645 5.9645 6.2680 6.2680 7.6224 7.6224 8.0869 8.0869 9.9567 9.9567 13.7455 13.7455 14.5604 14.5604 16.2866 16.2866 17.3718 17.3718 k = 0.5707-0.1663 0.4082 ( 1204 PWs) bands (ev): -7.5674 -7.5674 -7.3134 -7.3134 3.2049 3.2049 5.9960 5.9960 6.2679 6.2679 7.6627 7.6627 8.0660 8.0660 9.9759 9.9759 13.7256 13.7256 14.5573 14.5573 16.2700 16.2700 17.4081 17.4081 k = 0.5652-0.1757 0.4082 ( 1202 PWs) bands (ev): -7.5696 -7.5696 -7.3104 -7.3104 3.1706 3.1706 6.0265 6.0265 6.2685 6.2685 7.7004 7.7004 8.0463 8.0463 9.9931 9.9931 13.7048 13.7048 14.5544 14.5544 16.2555 16.2555 17.4441 17.4441 k = 0.5598-0.1851 0.4082 ( 1202 PWs) bands (ev): -7.5719 -7.5719 -7.3074 -7.3074 3.1387 3.1387 6.0554 6.0554 6.2697 6.2697 7.7354 7.7354 8.0280 8.0280 10.0084 10.0084 13.6836 13.6836 14.5517 14.5517 16.2427 16.2427 17.4791 17.4791 k = 0.5543-0.1945 0.4082 ( 1202 PWs) bands (ev): -7.5743 -7.5743 -7.3045 -7.3045 3.1092 3.1092 6.0824 6.0824 6.2716 6.2716 7.7675 7.7675 8.0112 8.0112 10.0219 10.0219 13.6623 13.6623 14.5493 14.5493 16.2318 16.2318 17.5128 17.5128 k = 0.5489-0.2040 0.4082 ( 1202 PWs) bands (ev): -7.5766 -7.5766 -7.3018 -7.3018 3.0823 3.0823 6.1071 6.1071 6.2743 6.2743 7.7968 7.7968 7.9959 7.9959 10.0338 10.0338 13.6414 13.6414 14.5470 14.5470 16.2224 16.2224 17.5445 17.5445 k = 0.5435-0.2134 0.4082 ( 1202 PWs) bands (ev): -7.5788 -7.5788 -7.2993 -7.2993 3.0581 3.0581 6.1290 6.1290 6.2778 6.2778 7.8230 7.8230 7.9822 7.9822 10.0440 10.0440 13.6214 13.6214 14.5450 14.5450 16.2144 16.2144 17.5737 17.5737 k = 0.5380-0.2228 0.4082 ( 1194 PWs) bands (ev): -7.5808 -7.5808 -7.2970 -7.2970 3.0365 3.0365 6.1478 6.1478 6.2822 6.2822 7.8462 7.8462 7.9701 7.9701 10.0528 10.0528 13.6027 13.6027 14.5432 14.5432 16.2077 16.2077 17.5998 17.5998 k = 0.5326-0.2322 0.4082 ( 1194 PWs) bands (ev): -7.5827 -7.5827 -7.2949 -7.2949 3.0177 3.0177 6.1634 6.1634 6.2873 6.2873 7.8660 7.8660 7.9599 7.9599 10.0602 10.0602 13.5856 13.5856 14.5417 14.5417 16.2023 16.2023 17.6222 17.6222 k = 0.5272-0.2416 0.4082 ( 1194 PWs) bands (ev): -7.5844 -7.5844 -7.2932 -7.2932 3.0018 3.0018 6.1758 6.1758 6.2929 6.2929 7.8824 7.8824 7.9517 7.9517 10.0664 10.0664 13.5705 13.5705 14.5403 14.5403 16.1978 16.1978 17.6403 17.6403 k = 0.5217-0.2510 0.4082 ( 1194 PWs) bands (ev): -7.5858 -7.5858 -7.2917 -7.2917 2.9887 2.9887 6.1852 6.1852 6.2985 6.2985 7.8950 7.8950 7.9459 7.9459 10.0713 10.0713 13.5577 13.5577 14.5392 14.5392 16.1944 16.1944 17.6537 17.6537 k = 0.5163-0.2604 0.4082 ( 1190 PWs) bands (ev): -7.5869 -7.5869 -7.2905 -7.2905 2.9784 2.9784 6.1919 6.1919 6.3037 6.3037 7.9035 7.9035 7.9426 7.9426 10.0751 10.0751 13.5475 13.5475 14.5384 14.5384 16.1918 16.1918 17.6626 17.6626 k = 0.5109-0.2698 0.4082 ( 1194 PWs) bands (ev): -7.5877 -7.5877 -7.2897 -7.2897 2.9711 2.9711 6.1964 6.1964 6.3078 6.3078 7.9081 7.9081 7.9418 7.9418 10.0777 10.0777 13.5400 13.5400 14.5378 14.5378 16.1900 16.1900 17.6679 17.6679 k = 0.5054-0.2793 0.4082 ( 1190 PWs) bands (ev): -7.5882 -7.5882 -7.2892 -7.2892 2.9667 2.9667 6.1989 6.1989 6.3104 6.3104 7.9099 7.9099 7.9423 7.9423 10.0793 10.0793 13.5355 13.5355 14.5374 14.5374 16.1889 16.1889 17.6705 17.6705 k = 0.5000-0.2887 0.4082 ( 1186 PWs) bands (ev): -7.5884 -7.5884 -7.2890 -7.2890 2.9652 2.9652 6.1998 6.1998 6.3113 6.3113 7.9103 7.9103 7.9426 7.9426 10.0798 10.0798 13.5340 13.5340 14.5373 14.5373 16.1886 16.1886 17.6713 17.6713 Writing output data file ZrO2.save init_run : 0.05s CPU 0.16s WALL ( 1 calls) electrons : 48.31s CPU 49.54s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 48.30s CPU 49.53s 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 : 0.00s CPU 0.00s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.01s WALL ( 425 calls) cegterg : 44.87s CPU 45.85s WALL ( 521 calls) Called by sum_band: Called by *egterg: h_psi : 18.82s CPU 19.32s WALL ( 9661 calls) s_psi : 0.30s CPU 0.29s WALL ( 9661 calls) g_psi : 0.04s CPU 0.05s WALL ( 8715 calls) cdiaghg : 25.22s CPU 25.72s WALL ( 9140 calls) cegterg:over : 1.14s CPU 1.27s WALL ( 8715 calls) cegterg:upda : 0.90s CPU 0.94s WALL ( 8715 calls) cegterg:last : 0.46s CPU 0.40s WALL ( 1373 calls) cdiaghg:chol : 1.28s CPU 1.28s WALL ( 9140 calls) cdiaghg:inve : 0.34s CPU 0.36s WALL ( 9140 calls) cdiaghg:para : 1.53s CPU 1.69s WALL ( 18280 calls) Called by h_psi: h_psi:vloc : 17.58s CPU 18.08s WALL ( 9661 calls) h_psi:vnl : 1.18s CPU 1.21s WALL ( 9661 calls) add_vuspsi : 0.40s CPU 0.48s WALL ( 9661 calls) General routines calbec : 0.77s CPU 0.71s WALL ( 9661 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 16.46s CPU 16.84s WALL ( 465488 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.08s CPU 0.08s WALL ( 850 calls) Parallel routines fft_scatter : 8.45s CPU 8.96s WALL ( 465511 calls) PWSCF : 0m54.80s CPU 1m11.64s WALL This run was terminated on: 20:59:36 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=