Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:31:33 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: ./Be2C.save/ file Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 56 20 6 1653 367 61 Max 57 21 7 1656 386 63 Sum 2017 745 223 59535 13539 2229 bravais-lattice index = 14 lattice parameter (alat) = 5.7859 a.u. unit-cell volume = 136.9620 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 12.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 81.0000 Ry charge density cutoff = 871.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.785911 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 Be read from file: /users/gautes/Pseudo/Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 56f92c253d4d86db330921f37562b9e7 Pseudo is Ultrasoft, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1041 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 Be 4.00 9.01220 Be( 1.00) C 4.00 12.01070 C( 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= 480 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0020833 k( 2) = ( 0.0068493 -0.0039545 0.0055924), wk = 0.0020833 k( 3) = ( 0.0136986 -0.0079089 0.0111849), wk = 0.0020833 k( 4) = ( 0.0205479 -0.0118634 0.0167773), wk = 0.0020833 k( 5) = ( 0.0273973 -0.0158178 0.0223698), wk = 0.0020833 k( 6) = ( 0.0342466 -0.0197723 0.0279622), wk = 0.0020833 k( 7) = ( 0.0410959 -0.0237267 0.0335547), wk = 0.0020833 k( 8) = ( 0.0479452 -0.0276812 0.0391471), wk = 0.0020833 k( 9) = ( 0.0547945 -0.0316356 0.0447395), wk = 0.0020833 k( 10) = ( 0.0616438 -0.0355901 0.0503320), wk = 0.0020833 k( 11) = ( 0.0684932 -0.0395445 0.0559244), wk = 0.0020833 k( 12) = ( 0.0753425 -0.0434990 0.0615169), wk = 0.0020833 k( 13) = ( 0.0821918 -0.0474534 0.0671093), wk = 0.0020833 k( 14) = ( 0.0890411 -0.0514079 0.0727018), wk = 0.0020833 k( 15) = ( 0.0958904 -0.0553624 0.0782942), wk = 0.0020833 k( 16) = ( 0.1027397 -0.0593168 0.0838866), wk = 0.0020833 k( 17) = ( 0.1095890 -0.0632713 0.0894791), wk = 0.0020833 k( 18) = ( 0.1164384 -0.0672257 0.0950715), wk = 0.0020833 k( 19) = ( 0.1232877 -0.0711802 0.1006640), wk = 0.0020833 k( 20) = ( 0.1301370 -0.0751346 0.1062564), wk = 0.0020833 k( 21) = ( 0.1369863 -0.0790891 0.1118488), wk = 0.0020833 k( 22) = ( 0.1438356 -0.0830435 0.1174413), wk = 0.0020833 k( 23) = ( 0.1506849 -0.0869980 0.1230337), wk = 0.0020833 k( 24) = ( 0.1575342 -0.0909524 0.1286262), wk = 0.0020833 k( 25) = ( 0.1643836 -0.0949069 0.1342186), wk = 0.0020833 k( 26) = ( 0.1712329 -0.0988613 0.1398111), wk = 0.0020833 k( 27) = ( 0.1780822 -0.1028158 0.1454035), wk = 0.0020833 k( 28) = ( 0.1849315 -0.1067703 0.1509959), wk = 0.0020833 k( 29) = ( 0.1917808 -0.1107247 0.1565884), wk = 0.0020833 k( 30) = ( 0.1986301 -0.1146792 0.1621808), wk = 0.0020833 k( 31) = ( 0.2054795 -0.1186336 0.1677733), wk = 0.0020833 k( 32) = ( 0.2123288 -0.1225881 0.1733657), wk = 0.0020833 k( 33) = ( 0.2191781 -0.1265425 0.1789582), wk = 0.0020833 k( 34) = ( 0.2260274 -0.1304970 0.1845506), wk = 0.0020833 k( 35) = ( 0.2328767 -0.1344514 0.1901430), wk = 0.0020833 k( 36) = ( 0.2397260 -0.1384059 0.1957355), wk = 0.0020833 k( 37) = ( 0.2465753 -0.1423603 0.2013279), wk = 0.0020833 k( 38) = ( 0.2534247 -0.1463148 0.2069204), wk = 0.0020833 k( 39) = ( 0.2602740 -0.1502692 0.2125128), wk = 0.0020833 k( 40) = ( 0.2671233 -0.1542237 0.2181053), wk = 0.0020833 k( 41) = ( 0.2739726 -0.1581782 0.2236977), wk = 0.0020833 k( 42) = ( 0.2808219 -0.1621326 0.2292901), wk = 0.0020833 k( 43) = ( 0.2876712 -0.1660871 0.2348826), wk = 0.0020833 k( 44) = ( 0.2945205 -0.1700415 0.2404750), wk = 0.0020833 k( 45) = ( 0.3013699 -0.1739960 0.2460675), wk = 0.0020833 k( 46) = ( 0.3082192 -0.1779504 0.2516599), wk = 0.0020833 k( 47) = ( 0.3150685 -0.1819049 0.2572523), wk = 0.0020833 k( 48) = ( 0.3219178 -0.1858593 0.2628448), wk = 0.0020833 k( 49) = ( 0.3287671 -0.1898138 0.2684372), wk = 0.0020833 k( 50) = ( 0.3356164 -0.1937682 0.2740297), wk = 0.0020833 k( 51) = ( 0.3424658 -0.1977227 0.2796221), wk = 0.0020833 k( 52) = ( 0.3493151 -0.2016771 0.2852146), wk = 0.0020833 k( 53) = ( 0.3561644 -0.2056316 0.2908070), wk = 0.0020833 k( 54) = ( 0.3630137 -0.2095861 0.2963994), wk = 0.0020833 k( 55) = ( 0.3698630 -0.2135405 0.3019919), wk = 0.0020833 k( 56) = ( 0.3767123 -0.2174950 0.3075843), wk = 0.0020833 k( 57) = ( 0.3835616 -0.2214494 0.3131768), wk = 0.0020833 k( 58) = ( 0.3904110 -0.2254039 0.3187692), wk = 0.0020833 k( 59) = ( 0.3972603 -0.2293583 0.3243617), wk = 0.0020833 k( 60) = ( 0.4041096 -0.2333128 0.3299541), wk = 0.0020833 k( 61) = ( 0.4109589 -0.2372672 0.3355465), wk = 0.0020833 k( 62) = ( 0.4178082 -0.2412217 0.3411390), wk = 0.0020833 k( 63) = ( 0.4246575 -0.2451761 0.3467314), wk = 0.0020833 k( 64) = ( 0.4315068 -0.2491306 0.3523239), wk = 0.0020833 k( 65) = ( 0.4383562 -0.2530850 0.3579163), wk = 0.0020833 k( 66) = ( 0.4452055 -0.2570395 0.3635088), wk = 0.0020833 k( 67) = ( 0.4520548 -0.2609940 0.3691012), wk = 0.0020833 k( 68) = ( 0.4589041 -0.2649484 0.3746936), wk = 0.0020833 k( 69) = ( 0.4657534 -0.2689029 0.3802861), wk = 0.0020833 k( 70) = ( 0.4726027 -0.2728573 0.3858785), wk = 0.0020833 k( 71) = ( 0.4794521 -0.2768118 0.3914710), wk = 0.0020833 k( 72) = ( 0.4863014 -0.2807662 0.3970634), wk = 0.0020833 k( 73) = ( 0.4931507 -0.2847207 0.4026558), wk = 0.0020833 k( 74) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0020833 k( 75) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0020833 k( 76) = ( 0.5000000 -0.2808731 0.4137652), wk = 0.0020833 k( 77) = ( 0.5000000 -0.2730711 0.4192820), wk = 0.0020833 k( 78) = ( 0.5000000 -0.2652690 0.4247989), wk = 0.0020833 k( 79) = ( 0.5000000 -0.2574670 0.4303158), wk = 0.0020833 k( 80) = ( 0.5000000 -0.2496650 0.4358326), wk = 0.0020833 k( 81) = ( 0.5000000 -0.2418630 0.4413495), wk = 0.0020833 k( 82) = ( 0.5000000 -0.2340609 0.4468664), wk = 0.0020833 k( 83) = ( 0.5000000 -0.2262589 0.4523832), wk = 0.0020833 k( 84) = ( 0.5000000 -0.2184569 0.4579001), wk = 0.0020833 k( 85) = ( 0.5000000 -0.2106548 0.4634170), wk = 0.0020833 k( 86) = ( 0.5000000 -0.2028528 0.4689338), wk = 0.0020833 k( 87) = ( 0.5000000 -0.1950508 0.4744507), wk = 0.0020833 k( 88) = ( 0.5000000 -0.1872487 0.4799676), wk = 0.0020833 k( 89) = ( 0.5000000 -0.1794467 0.4854844), wk = 0.0020833 k( 90) = ( 0.5000000 -0.1716447 0.4910013), wk = 0.0020833 k( 91) = ( 0.5000000 -0.1638426 0.4965182), wk = 0.0020833 k( 92) = ( 0.5000000 -0.1560406 0.5020351), wk = 0.0020833 k( 93) = ( 0.5000000 -0.1482386 0.5075519), wk = 0.0020833 k( 94) = ( 0.5000000 -0.1404366 0.5130688), wk = 0.0020833 k( 95) = ( 0.5000000 -0.1326345 0.5185857), wk = 0.0020833 k( 96) = ( 0.5000000 -0.1248325 0.5241025), wk = 0.0020833 k( 97) = ( 0.5000000 -0.1170305 0.5296194), wk = 0.0020833 k( 98) = ( 0.5000000 -0.1092284 0.5351363), wk = 0.0020833 k( 99) = ( 0.5000000 -0.1014264 0.5406531), wk = 0.0020833 k( 100) = ( 0.5000000 -0.0936244 0.5461700), wk = 0.0020833 k( 101) = ( 0.5000000 -0.0858223 0.5516869), wk = 0.0020833 k( 102) = ( 0.5000000 -0.0780203 0.5572037), wk = 0.0020833 k( 103) = ( 0.5000000 -0.0702183 0.5627206), wk = 0.0020833 k( 104) = ( 0.5000000 -0.0624162 0.5682375), wk = 0.0020833 k( 105) = ( 0.5000000 -0.0546142 0.5737544), wk = 0.0020833 k( 106) = ( 0.5000000 -0.0468122 0.5792712), wk = 0.0020833 k( 107) = ( 0.5000000 -0.0390101 0.5847881), wk = 0.0020833 k( 108) = ( 0.5000000 -0.0312081 0.5903050), wk = 0.0020833 k( 109) = ( 0.5000000 -0.0234061 0.5958218), wk = 0.0020833 k( 110) = ( 0.5000000 -0.0156041 0.6013387), wk = 0.0020833 k( 111) = ( 0.5000000 -0.0078020 0.6068556), wk = 0.0020833 k( 112) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0020833 k( 113) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0020833 k( 114) = ( 0.4951923 0.0083272 0.6123724), wk = 0.0020833 k( 115) = ( 0.4903846 0.0166543 0.6123724), wk = 0.0020833 k( 116) = ( 0.4855769 0.0249815 0.6123724), wk = 0.0020833 k( 117) = ( 0.4807692 0.0333087 0.6123724), wk = 0.0020833 k( 118) = ( 0.4759615 0.0416358 0.6123724), wk = 0.0020833 k( 119) = ( 0.4711538 0.0499630 0.6123724), wk = 0.0020833 k( 120) = ( 0.4663462 0.0582902 0.6123724), wk = 0.0020833 k( 121) = ( 0.4615385 0.0666173 0.6123724), wk = 0.0020833 k( 122) = ( 0.4567308 0.0749445 0.6123724), wk = 0.0020833 k( 123) = ( 0.4519231 0.0832717 0.6123724), wk = 0.0020833 k( 124) = ( 0.4471154 0.0915988 0.6123724), wk = 0.0020833 k( 125) = ( 0.4423077 0.0999260 0.6123724), wk = 0.0020833 k( 126) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0020833 k( 127) = ( 0.4326923 0.1165803 0.6123724), wk = 0.0020833 k( 128) = ( 0.4278846 0.1249075 0.6123724), wk = 0.0020833 k( 129) = ( 0.4230769 0.1332347 0.6123724), wk = 0.0020833 k( 130) = ( 0.4182692 0.1415618 0.6123724), wk = 0.0020833 k( 131) = ( 0.4134615 0.1498890 0.6123724), wk = 0.0020833 k( 132) = ( 0.4086538 0.1582162 0.6123724), wk = 0.0020833 k( 133) = ( 0.4038462 0.1665434 0.6123724), wk = 0.0020833 k( 134) = ( 0.3990385 0.1748705 0.6123724), wk = 0.0020833 k( 135) = ( 0.3942308 0.1831977 0.6123724), wk = 0.0020833 k( 136) = ( 0.3894231 0.1915248 0.6123724), wk = 0.0020833 k( 137) = ( 0.3846154 0.1998520 0.6123724), wk = 0.0020833 k( 138) = ( 0.3798077 0.2081792 0.6123724), wk = 0.0020833 k( 139) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0020833 k( 140) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0020833 k( 141) = ( 0.3701299 0.2136946 0.6044195), wk = 0.0020833 k( 142) = ( 0.3652597 0.2108828 0.5964667), wk = 0.0020833 k( 143) = ( 0.3603896 0.2080710 0.5885138), wk = 0.0020833 k( 144) = ( 0.3555195 0.2052593 0.5805609), wk = 0.0020833 k( 145) = ( 0.3506494 0.2024475 0.5726080), wk = 0.0020833 k( 146) = ( 0.3457792 0.1996357 0.5646551), wk = 0.0020833 k( 147) = ( 0.3409091 0.1968240 0.5567022), wk = 0.0020833 k( 148) = ( 0.3360390 0.1940122 0.5487493), wk = 0.0020833 k( 149) = ( 0.3311688 0.1912004 0.5407964), wk = 0.0020833 k( 150) = ( 0.3262987 0.1883886 0.5328435), wk = 0.0020833 k( 151) = ( 0.3214286 0.1855769 0.5248907), wk = 0.0020833 k( 152) = ( 0.3165584 0.1827651 0.5169378), wk = 0.0020833 k( 153) = ( 0.3116883 0.1799533 0.5089849), wk = 0.0020833 k( 154) = ( 0.3068182 0.1771416 0.5010320), wk = 0.0020833 k( 155) = ( 0.3019481 0.1743298 0.4930791), wk = 0.0020833 k( 156) = ( 0.2970779 0.1715180 0.4851262), wk = 0.0020833 k( 157) = ( 0.2922078 0.1687062 0.4771733), wk = 0.0020833 k( 158) = ( 0.2873377 0.1658945 0.4692204), wk = 0.0020833 k( 159) = ( 0.2824675 0.1630827 0.4612675), wk = 0.0020833 k( 160) = ( 0.2775974 0.1602709 0.4533147), wk = 0.0020833 k( 161) = ( 0.2727273 0.1574592 0.4453618), wk = 0.0020833 k( 162) = ( 0.2678571 0.1546474 0.4374089), wk = 0.0020833 k( 163) = ( 0.2629870 0.1518356 0.4294560), wk = 0.0020833 k( 164) = ( 0.2581169 0.1490239 0.4215031), wk = 0.0020833 k( 165) = ( 0.2532468 0.1462121 0.4135502), wk = 0.0020833 k( 166) = ( 0.2483766 0.1434003 0.4055973), wk = 0.0020833 k( 167) = ( 0.2435065 0.1405885 0.3976444), wk = 0.0020833 k( 168) = ( 0.2386364 0.1377768 0.3896916), wk = 0.0020833 k( 169) = ( 0.2337662 0.1349650 0.3817387), wk = 0.0020833 k( 170) = ( 0.2288961 0.1321532 0.3737858), wk = 0.0020833 k( 171) = ( 0.2240260 0.1293415 0.3658329), wk = 0.0020833 k( 172) = ( 0.2191558 0.1265297 0.3578800), wk = 0.0020833 k( 173) = ( 0.2142857 0.1237179 0.3499271), wk = 0.0020833 k( 174) = ( 0.2094156 0.1209061 0.3419742), wk = 0.0020833 k( 175) = ( 0.2045454 0.1180944 0.3340213), wk = 0.0020833 k( 176) = ( 0.1996753 0.1152826 0.3260684), wk = 0.0020833 k( 177) = ( 0.1948052 0.1124708 0.3181156), wk = 0.0020833 k( 178) = ( 0.1899351 0.1096591 0.3101627), wk = 0.0020833 k( 179) = ( 0.1850649 0.1068473 0.3022098), wk = 0.0020833 k( 180) = ( 0.1801948 0.1040355 0.2942569), wk = 0.0020833 k( 181) = ( 0.1753247 0.1012238 0.2863040), wk = 0.0020833 k( 182) = ( 0.1704546 0.0984120 0.2783511), wk = 0.0020833 k( 183) = ( 0.1655844 0.0956002 0.2703982), wk = 0.0020833 k( 184) = ( 0.1607143 0.0927884 0.2624453), wk = 0.0020833 k( 185) = ( 0.1558442 0.0899767 0.2544924), wk = 0.0020833 k( 186) = ( 0.1509740 0.0871649 0.2465395), wk = 0.0020833 k( 187) = ( 0.1461039 0.0843531 0.2385867), wk = 0.0020833 k( 188) = ( 0.1412338 0.0815414 0.2306338), wk = 0.0020833 k( 189) = ( 0.1363636 0.0787296 0.2226809), wk = 0.0020833 k( 190) = ( 0.1314935 0.0759178 0.2147280), wk = 0.0020833 k( 191) = ( 0.1266234 0.0731060 0.2067751), wk = 0.0020833 k( 192) = ( 0.1217532 0.0702943 0.1988222), wk = 0.0020833 k( 193) = ( 0.1168831 0.0674825 0.1908693), wk = 0.0020833 k( 194) = ( 0.1120130 0.0646707 0.1829164), wk = 0.0020833 k( 195) = ( 0.1071429 0.0618590 0.1749635), wk = 0.0020833 k( 196) = ( 0.1022727 0.0590472 0.1670107), wk = 0.0020833 k( 197) = ( 0.0974026 0.0562354 0.1590578), wk = 0.0020833 k( 198) = ( 0.0925325 0.0534236 0.1511049), wk = 0.0020833 k( 199) = ( 0.0876623 0.0506119 0.1431520), wk = 0.0020833 k( 200) = ( 0.0827922 0.0478001 0.1351991), wk = 0.0020833 k( 201) = ( 0.0779221 0.0449883 0.1272462), wk = 0.0020833 k( 202) = ( 0.0730520 0.0421766 0.1192933), wk = 0.0020833 k( 203) = ( 0.0681818 0.0393648 0.1113404), wk = 0.0020833 k( 204) = ( 0.0633117 0.0365530 0.1033876), wk = 0.0020833 k( 205) = ( 0.0584416 0.0337413 0.0954347), wk = 0.0020833 k( 206) = ( 0.0535714 0.0309295 0.0874818), wk = 0.0020833 k( 207) = ( 0.0487013 0.0281177 0.0795289), wk = 0.0020833 k( 208) = ( 0.0438312 0.0253059 0.0715760), wk = 0.0020833 k( 209) = ( 0.0389610 0.0224942 0.0636231), wk = 0.0020833 k( 210) = ( 0.0340909 0.0196824 0.0556702), wk = 0.0020833 k( 211) = ( 0.0292208 0.0168706 0.0477173), wk = 0.0020833 k( 212) = ( 0.0243507 0.0140589 0.0397644), wk = 0.0020833 k( 213) = ( 0.0194805 0.0112471 0.0318116), wk = 0.0020833 k( 214) = ( 0.0146104 0.0084353 0.0238587), wk = 0.0020833 k( 215) = ( 0.0097403 0.0056235 0.0159058), wk = 0.0020833 k( 216) = ( 0.0048701 0.0028118 0.0079529), wk = 0.0020833 k( 217) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0020833 k( 218) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0020833 k( 219) = ( 0.0079365 0.0045821 0.0032401), wk = 0.0020833 k( 220) = ( 0.0158730 0.0091643 0.0064801), wk = 0.0020833 k( 221) = ( 0.0238095 0.0137464 0.0097202), wk = 0.0020833 k( 222) = ( 0.0317460 0.0183286 0.0129603), wk = 0.0020833 k( 223) = ( 0.0396825 0.0229107 0.0162003), wk = 0.0020833 k( 224) = ( 0.0476191 0.0274929 0.0194404), wk = 0.0020833 k( 225) = ( 0.0555556 0.0320750 0.0226805), wk = 0.0020833 k( 226) = ( 0.0634921 0.0366572 0.0259205), wk = 0.0020833 k( 227) = ( 0.0714286 0.0412393 0.0291606), wk = 0.0020833 k( 228) = ( 0.0793651 0.0458215 0.0324007), wk = 0.0020833 k( 229) = ( 0.0873016 0.0504036 0.0356407), wk = 0.0020833 k( 230) = ( 0.0952381 0.0549857 0.0388808), wk = 0.0020833 k( 231) = ( 0.1031746 0.0595679 0.0421209), wk = 0.0020833 k( 232) = ( 0.1111111 0.0641500 0.0453609), wk = 0.0020833 k( 233) = ( 0.1190476 0.0687322 0.0486010), wk = 0.0020833 k( 234) = ( 0.1269841 0.0733143 0.0518411), wk = 0.0020833 k( 235) = ( 0.1349206 0.0778965 0.0550811), wk = 0.0020833 k( 236) = ( 0.1428571 0.0824786 0.0583212), wk = 0.0020833 k( 237) = ( 0.1507937 0.0870608 0.0615612), wk = 0.0020833 k( 238) = ( 0.1587302 0.0916429 0.0648013), wk = 0.0020833 k( 239) = ( 0.1666667 0.0962250 0.0680414), wk = 0.0020833 k( 240) = ( 0.1746032 0.1008072 0.0712814), wk = 0.0020833 k( 241) = ( 0.1825397 0.1053893 0.0745215), wk = 0.0020833 k( 242) = ( 0.1904762 0.1099715 0.0777616), wk = 0.0020833 k( 243) = ( 0.1984127 0.1145536 0.0810016), wk = 0.0020833 k( 244) = ( 0.2063492 0.1191358 0.0842417), wk = 0.0020833 k( 245) = ( 0.2142857 0.1237179 0.0874818), wk = 0.0020833 k( 246) = ( 0.2222222 0.1283001 0.0907218), wk = 0.0020833 k( 247) = ( 0.2301587 0.1328822 0.0939619), wk = 0.0020833 k( 248) = ( 0.2380952 0.1374644 0.0972020), wk = 0.0020833 k( 249) = ( 0.2460317 0.1420465 0.1004420), wk = 0.0020833 k( 250) = ( 0.2539683 0.1466286 0.1036821), wk = 0.0020833 k( 251) = ( 0.2619048 0.1512108 0.1069222), wk = 0.0020833 k( 252) = ( 0.2698413 0.1557929 0.1101622), wk = 0.0020833 k( 253) = ( 0.2777778 0.1603751 0.1134023), wk = 0.0020833 k( 254) = ( 0.2857143 0.1649572 0.1166424), wk = 0.0020833 k( 255) = ( 0.2936508 0.1695394 0.1198824), wk = 0.0020833 k( 256) = ( 0.3015873 0.1741215 0.1231225), wk = 0.0020833 k( 257) = ( 0.3095238 0.1787037 0.1263626), wk = 0.0020833 k( 258) = ( 0.3174603 0.1832858 0.1296026), wk = 0.0020833 k( 259) = ( 0.3253968 0.1878679 0.1328427), wk = 0.0020833 k( 260) = ( 0.3333333 0.1924501 0.1360828), wk = 0.0020833 k( 261) = ( 0.3412698 0.1970322 0.1393228), wk = 0.0020833 k( 262) = ( 0.3492063 0.2016144 0.1425629), wk = 0.0020833 k( 263) = ( 0.3571429 0.2061965 0.1458030), wk = 0.0020833 k( 264) = ( 0.3650794 0.2107787 0.1490430), wk = 0.0020833 k( 265) = ( 0.3730159 0.2153608 0.1522831), wk = 0.0020833 k( 266) = ( 0.3809524 0.2199430 0.1555232), wk = 0.0020833 k( 267) = ( 0.3888889 0.2245251 0.1587632), wk = 0.0020833 k( 268) = ( 0.3968254 0.2291073 0.1620033), wk = 0.0020833 k( 269) = ( 0.4047619 0.2336894 0.1652434), wk = 0.0020833 k( 270) = ( 0.4126984 0.2382715 0.1684834), wk = 0.0020833 k( 271) = ( 0.4206349 0.2428537 0.1717235), wk = 0.0020833 k( 272) = ( 0.4285714 0.2474358 0.1749636), wk = 0.0020833 k( 273) = ( 0.4365079 0.2520180 0.1782036), wk = 0.0020833 k( 274) = ( 0.4444444 0.2566001 0.1814437), wk = 0.0020833 k( 275) = ( 0.4523810 0.2611823 0.1846837), wk = 0.0020833 k( 276) = ( 0.4603175 0.2657644 0.1879238), wk = 0.0020833 k( 277) = ( 0.4682540 0.2703466 0.1911639), wk = 0.0020833 k( 278) = ( 0.4761905 0.2749287 0.1944039), wk = 0.0020833 k( 279) = ( 0.4841270 0.2795108 0.1976440), wk = 0.0020833 k( 280) = ( 0.4920635 0.2840930 0.2008841), wk = 0.0020833 k( 281) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0020833 k( 282) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0020833 k( 283) = ( 0.5027778 0.2806564 0.2086602), wk = 0.0020833 k( 284) = ( 0.5055556 0.2726376 0.2131963), wk = 0.0020833 k( 285) = ( 0.5083333 0.2646189 0.2177324), wk = 0.0020833 k( 286) = ( 0.5111111 0.2566001 0.2222685), wk = 0.0020833 k( 287) = ( 0.5138889 0.2485814 0.2268046), wk = 0.0020833 k( 288) = ( 0.5166667 0.2405626 0.2313407), wk = 0.0020833 k( 289) = ( 0.5194444 0.2325439 0.2358768), wk = 0.0020833 k( 290) = ( 0.5222222 0.2245251 0.2404129), wk = 0.0020833 k( 291) = ( 0.5250000 0.2165064 0.2449490), wk = 0.0020833 k( 292) = ( 0.5277778 0.2084876 0.2494851), wk = 0.0020833 k( 293) = ( 0.5305556 0.2004688 0.2540212), wk = 0.0020833 k( 294) = ( 0.5333333 0.1924501 0.2585572), wk = 0.0020833 k( 295) = ( 0.5361111 0.1844313 0.2630933), wk = 0.0020833 k( 296) = ( 0.5388889 0.1764126 0.2676294), wk = 0.0020833 k( 297) = ( 0.5416667 0.1683938 0.2721655), wk = 0.0020833 k( 298) = ( 0.5444444 0.1603751 0.2767016), wk = 0.0020833 k( 299) = ( 0.5472222 0.1523563 0.2812377), wk = 0.0020833 k( 300) = ( 0.5500000 0.1443376 0.2857738), wk = 0.0020833 k( 301) = ( 0.5527778 0.1363188 0.2903099), wk = 0.0020833 k( 302) = ( 0.5555556 0.1283001 0.2948460), wk = 0.0020833 k( 303) = ( 0.5583333 0.1202813 0.2993821), wk = 0.0020833 k( 304) = ( 0.5611111 0.1122626 0.3039182), wk = 0.0020833 k( 305) = ( 0.5638889 0.1042438 0.3084543), wk = 0.0020833 k( 306) = ( 0.5666667 0.0962250 0.3129904), wk = 0.0020833 k( 307) = ( 0.5694444 0.0882063 0.3175264), wk = 0.0020833 k( 308) = ( 0.5722222 0.0801875 0.3220625), wk = 0.0020833 k( 309) = ( 0.5750000 0.0721688 0.3265986), wk = 0.0020833 k( 310) = ( 0.5777778 0.0641500 0.3311347), wk = 0.0020833 k( 311) = ( 0.5805556 0.0561313 0.3356708), wk = 0.0020833 k( 312) = ( 0.5833333 0.0481125 0.3402069), wk = 0.0020833 k( 313) = ( 0.5861111 0.0400938 0.3447430), wk = 0.0020833 k( 314) = ( 0.5888889 0.0320750 0.3492791), wk = 0.0020833 k( 315) = ( 0.5916667 0.0240563 0.3538152), wk = 0.0020833 k( 316) = ( 0.5944444 0.0160375 0.3583513), wk = 0.0020833 k( 317) = ( 0.5972222 0.0080188 0.3628874), wk = 0.0020833 k( 318) = ( 0.6000000 -0.0000000 0.3674235), wk = 0.0020833 k( 319) = ( 0.6027778 -0.0080188 0.3719596), wk = 0.0020833 k( 320) = ( 0.6055556 -0.0160375 0.3764956), wk = 0.0020833 k( 321) = ( 0.6083333 -0.0240563 0.3810317), wk = 0.0020833 k( 322) = ( 0.6111111 -0.0320750 0.3855678), wk = 0.0020833 k( 323) = ( 0.6138889 -0.0400938 0.3901039), wk = 0.0020833 k( 324) = ( 0.6166667 -0.0481125 0.3946400), wk = 0.0020833 k( 325) = ( 0.6194444 -0.0561313 0.3991761), wk = 0.0020833 k( 326) = ( 0.6222222 -0.0641500 0.4037122), wk = 0.0020833 k( 327) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0020833 k( 328) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0020833 k( 329) = ( 0.6201923 -0.0693931 0.4160992), wk = 0.0020833 k( 330) = ( 0.6153846 -0.0666173 0.4239501), wk = 0.0020833 k( 331) = ( 0.6105769 -0.0638416 0.4318011), wk = 0.0020833 k( 332) = ( 0.6057692 -0.0610659 0.4396520), wk = 0.0020833 k( 333) = ( 0.6009615 -0.0582902 0.4475029), wk = 0.0020833 k( 334) = ( 0.5961538 -0.0555145 0.4553539), wk = 0.0020833 k( 335) = ( 0.5913462 -0.0527387 0.4632048), wk = 0.0020833 k( 336) = ( 0.5865385 -0.0499630 0.4710557), wk = 0.0020833 k( 337) = ( 0.5817308 -0.0471873 0.4789066), wk = 0.0020833 k( 338) = ( 0.5769231 -0.0444116 0.4867576), wk = 0.0020833 k( 339) = ( 0.5721154 -0.0416358 0.4946085), wk = 0.0020833 k( 340) = ( 0.5673077 -0.0388601 0.5024594), wk = 0.0020833 k( 341) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0020833 k( 342) = ( 0.5576923 -0.0333087 0.5181613), wk = 0.0020833 k( 343) = ( 0.5528846 -0.0305329 0.5260122), wk = 0.0020833 k( 344) = ( 0.5480769 -0.0277572 0.5338632), wk = 0.0020833 k( 345) = ( 0.5432692 -0.0249815 0.5417141), wk = 0.0020833 k( 346) = ( 0.5384615 -0.0222058 0.5495650), wk = 0.0020833 k( 347) = ( 0.5336538 -0.0194301 0.5574159), wk = 0.0020833 k( 348) = ( 0.5288462 -0.0166543 0.5652669), wk = 0.0020833 k( 349) = ( 0.5240385 -0.0138786 0.5731178), wk = 0.0020833 k( 350) = ( 0.5192308 -0.0111029 0.5809687), wk = 0.0020833 k( 351) = ( 0.5144231 -0.0083272 0.5888196), wk = 0.0020833 k( 352) = ( 0.5096154 -0.0055514 0.5966706), wk = 0.0020833 k( 353) = ( 0.5048077 -0.0027757 0.6045215), wk = 0.0020833 k( 354) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0020833 k( 355) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0020833 k( 356) = ( 0.5000000 0.0055514 0.6045215), wk = 0.0020833 k( 357) = ( 0.5000000 0.0111029 0.5966706), wk = 0.0020833 k( 358) = ( 0.5000000 0.0166543 0.5888196), wk = 0.0020833 k( 359) = ( 0.5000000 0.0222058 0.5809687), wk = 0.0020833 k( 360) = ( 0.5000000 0.0277572 0.5731178), wk = 0.0020833 k( 361) = ( 0.5000000 0.0333087 0.5652669), wk = 0.0020833 k( 362) = ( 0.5000000 0.0388601 0.5574159), wk = 0.0020833 k( 363) = ( 0.5000000 0.0444116 0.5495650), wk = 0.0020833 k( 364) = ( 0.5000000 0.0499630 0.5417141), wk = 0.0020833 k( 365) = ( 0.5000000 0.0555144 0.5338632), wk = 0.0020833 k( 366) = ( 0.5000000 0.0610659 0.5260122), wk = 0.0020833 k( 367) = ( 0.5000000 0.0666173 0.5181613), wk = 0.0020833 k( 368) = ( 0.5000000 0.0721688 0.5103104), wk = 0.0020833 k( 369) = ( 0.5000000 0.0777202 0.5024594), wk = 0.0020833 k( 370) = ( 0.5000000 0.0832717 0.4946085), wk = 0.0020833 k( 371) = ( 0.5000000 0.0888231 0.4867576), wk = 0.0020833 k( 372) = ( 0.5000000 0.0943746 0.4789066), wk = 0.0020833 k( 373) = ( 0.5000000 0.0999260 0.4710557), wk = 0.0020833 k( 374) = ( 0.5000000 0.1054774 0.4632048), wk = 0.0020833 k( 375) = ( 0.5000000 0.1110289 0.4553539), wk = 0.0020833 k( 376) = ( 0.5000000 0.1165803 0.4475029), wk = 0.0020833 k( 377) = ( 0.5000000 0.1221318 0.4396520), wk = 0.0020833 k( 378) = ( 0.5000000 0.1276832 0.4318011), wk = 0.0020833 k( 379) = ( 0.5000000 0.1332347 0.4239501), wk = 0.0020833 k( 380) = ( 0.5000000 0.1387861 0.4160992), wk = 0.0020833 k( 381) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0020833 k( 382) = ( 0.5000000 0.1498890 0.4003974), wk = 0.0020833 k( 383) = ( 0.5000000 0.1554405 0.3925464), wk = 0.0020833 k( 384) = ( 0.5000000 0.1609919 0.3846955), wk = 0.0020833 k( 385) = ( 0.5000000 0.1665433 0.3768446), wk = 0.0020833 k( 386) = ( 0.5000000 0.1720948 0.3689936), wk = 0.0020833 k( 387) = ( 0.5000000 0.1776462 0.3611427), wk = 0.0020833 k( 388) = ( 0.5000000 0.1831977 0.3532918), wk = 0.0020833 k( 389) = ( 0.5000000 0.1887491 0.3454409), wk = 0.0020833 k( 390) = ( 0.5000000 0.1943006 0.3375899), wk = 0.0020833 k( 391) = ( 0.5000000 0.1998520 0.3297390), wk = 0.0020833 k( 392) = ( 0.5000000 0.2054035 0.3218881), wk = 0.0020833 k( 393) = ( 0.5000000 0.2109549 0.3140371), wk = 0.0020833 k( 394) = ( 0.5000000 0.2165064 0.3061862), wk = 0.0020833 k( 395) = ( 0.5000000 0.2220578 0.2983353), wk = 0.0020833 k( 396) = ( 0.5000000 0.2276092 0.2904844), wk = 0.0020833 k( 397) = ( 0.5000000 0.2331607 0.2826334), wk = 0.0020833 k( 398) = ( 0.5000000 0.2387121 0.2747825), wk = 0.0020833 k( 399) = ( 0.5000000 0.2442636 0.2669316), wk = 0.0020833 k( 400) = ( 0.5000000 0.2498150 0.2590807), wk = 0.0020833 k( 401) = ( 0.5000000 0.2553665 0.2512297), wk = 0.0020833 k( 402) = ( 0.5000000 0.2609179 0.2433788), wk = 0.0020833 k( 403) = ( 0.5000000 0.2664694 0.2355279), wk = 0.0020833 k( 404) = ( 0.5000000 0.2720208 0.2276769), wk = 0.0020833 k( 405) = ( 0.5000000 0.2775723 0.2198260), wk = 0.0020833 k( 406) = ( 0.5000000 0.2831237 0.2119751), wk = 0.0020833 k( 407) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0020833 k( 408) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0020833 k( 409) = ( 0.4972222 0.2870714 0.2131963), wk = 0.0020833 k( 410) = ( 0.4944444 0.2854676 0.2222685), wk = 0.0020833 k( 411) = ( 0.4916667 0.2838639 0.2313407), wk = 0.0020833 k( 412) = ( 0.4888889 0.2822601 0.2404129), wk = 0.0020833 k( 413) = ( 0.4861111 0.2806564 0.2494851), wk = 0.0020833 k( 414) = ( 0.4833333 0.2790526 0.2585572), wk = 0.0020833 k( 415) = ( 0.4805556 0.2774489 0.2676294), wk = 0.0020833 k( 416) = ( 0.4777778 0.2758451 0.2767016), wk = 0.0020833 k( 417) = ( 0.4750000 0.2742414 0.2857738), wk = 0.0020833 k( 418) = ( 0.4722222 0.2726376 0.2948460), wk = 0.0020833 k( 419) = ( 0.4694444 0.2710339 0.3039182), wk = 0.0020833 k( 420) = ( 0.4666667 0.2694301 0.3129904), wk = 0.0020833 k( 421) = ( 0.4638889 0.2678264 0.3220625), wk = 0.0020833 k( 422) = ( 0.4611111 0.2662226 0.3311347), wk = 0.0020833 k( 423) = ( 0.4583333 0.2646189 0.3402069), wk = 0.0020833 k( 424) = ( 0.4555556 0.2630151 0.3492791), wk = 0.0020833 k( 425) = ( 0.4527778 0.2614114 0.3583513), wk = 0.0020833 k( 426) = ( 0.4500000 0.2598076 0.3674235), wk = 0.0020833 k( 427) = ( 0.4472222 0.2582039 0.3764957), wk = 0.0020833 k( 428) = ( 0.4444444 0.2566001 0.3855678), wk = 0.0020833 k( 429) = ( 0.4416667 0.2549964 0.3946400), wk = 0.0020833 k( 430) = ( 0.4388889 0.2533926 0.4037122), wk = 0.0020833 k( 431) = ( 0.4361111 0.2517889 0.4127844), wk = 0.0020833 k( 432) = ( 0.4333333 0.2501851 0.4218566), wk = 0.0020833 k( 433) = ( 0.4305556 0.2485814 0.4309287), wk = 0.0020833 k( 434) = ( 0.4277778 0.2469776 0.4400009), wk = 0.0020833 k( 435) = ( 0.4250000 0.2453739 0.4490731), wk = 0.0020833 k( 436) = ( 0.4222222 0.2437701 0.4581453), wk = 0.0020833 k( 437) = ( 0.4194444 0.2421664 0.4672175), wk = 0.0020833 k( 438) = ( 0.4166667 0.2405626 0.4762897), wk = 0.0020833 k( 439) = ( 0.4138889 0.2389589 0.4853619), wk = 0.0020833 k( 440) = ( 0.4111111 0.2373551 0.4944340), wk = 0.0020833 k( 441) = ( 0.4083333 0.2357514 0.5035062), wk = 0.0020833 k( 442) = ( 0.4055556 0.2341476 0.5125784), wk = 0.0020833 k( 443) = ( 0.4027778 0.2325439 0.5216506), wk = 0.0020833 k( 444) = ( 0.4000000 0.2309401 0.5307228), wk = 0.0020833 k( 445) = ( 0.3972222 0.2293364 0.5397950), wk = 0.0020833 k( 446) = ( 0.3944444 0.2277326 0.5488671), wk = 0.0020833 k( 447) = ( 0.3916667 0.2261289 0.5579393), wk = 0.0020833 k( 448) = ( 0.3888889 0.2245251 0.5670115), wk = 0.0020833 k( 449) = ( 0.3861111 0.2229214 0.5760837), wk = 0.0020833 k( 450) = ( 0.3833333 0.2213176 0.5851559), wk = 0.0020833 k( 451) = ( 0.3805556 0.2197139 0.5942281), wk = 0.0020833 k( 452) = ( 0.3777778 0.2181101 0.6033002), wk = 0.0020833 k( 453) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0020833 k( 454) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0020833 k( 455) = ( 0.6201923 -0.0804959 0.4082483), wk = 0.0020833 k( 456) = ( 0.6153846 -0.0888231 0.4082483), wk = 0.0020833 k( 457) = ( 0.6105769 -0.0971503 0.4082483), wk = 0.0020833 k( 458) = ( 0.6057692 -0.1054775 0.4082483), wk = 0.0020833 k( 459) = ( 0.6009615 -0.1138046 0.4082483), wk = 0.0020833 k( 460) = ( 0.5961538 -0.1221318 0.4082483), wk = 0.0020833 k( 461) = ( 0.5913462 -0.1304590 0.4082483), wk = 0.0020833 k( 462) = ( 0.5865385 -0.1387861 0.4082483), wk = 0.0020833 k( 463) = ( 0.5817308 -0.1471133 0.4082483), wk = 0.0020833 k( 464) = ( 0.5769231 -0.1554405 0.4082483), wk = 0.0020833 k( 465) = ( 0.5721154 -0.1637676 0.4082483), wk = 0.0020833 k( 466) = ( 0.5673077 -0.1720948 0.4082483), wk = 0.0020833 k( 467) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0020833 k( 468) = ( 0.5576923 -0.1887491 0.4082483), wk = 0.0020833 k( 469) = ( 0.5528846 -0.1970763 0.4082483), wk = 0.0020833 k( 470) = ( 0.5480769 -0.2054035 0.4082483), wk = 0.0020833 k( 471) = ( 0.5432692 -0.2137306 0.4082483), wk = 0.0020833 k( 472) = ( 0.5384615 -0.2220578 0.4082483), wk = 0.0020833 k( 473) = ( 0.5336538 -0.2303850 0.4082483), wk = 0.0020833 k( 474) = ( 0.5288462 -0.2387121 0.4082483), wk = 0.0020833 k( 475) = ( 0.5240385 -0.2470393 0.4082483), wk = 0.0020833 k( 476) = ( 0.5192308 -0.2553665 0.4082483), wk = 0.0020833 k( 477) = ( 0.5144231 -0.2636936 0.4082483), wk = 0.0020833 k( 478) = ( 0.5096154 -0.2720208 0.4082483), wk = 0.0020833 k( 479) = ( 0.5048077 -0.2803480 0.4082483), wk = 0.0020833 k( 480) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0020833 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0020833 k( 2) = ( 0.0068493 0.0000000 0.0068493), wk = 0.0020833 k( 3) = ( 0.0136986 0.0000000 0.0136986), wk = 0.0020833 k( 4) = ( 0.0205479 0.0000000 0.0205479), wk = 0.0020833 k( 5) = ( 0.0273973 0.0000000 0.0273973), wk = 0.0020833 k( 6) = ( 0.0342466 0.0000000 0.0342466), wk = 0.0020833 k( 7) = ( 0.0410959 0.0000000 0.0410959), wk = 0.0020833 k( 8) = ( 0.0479452 0.0000000 0.0479452), wk = 0.0020833 k( 9) = ( 0.0547945 0.0000000 0.0547945), wk = 0.0020833 k( 10) = ( 0.0616438 0.0000000 0.0616438), wk = 0.0020833 k( 11) = ( 0.0684932 0.0000000 0.0684932), wk = 0.0020833 k( 12) = ( 0.0753425 0.0000000 0.0753425), wk = 0.0020833 k( 13) = ( 0.0821918 0.0000000 0.0821918), wk = 0.0020833 k( 14) = ( 0.0890411 0.0000000 0.0890411), wk = 0.0020833 k( 15) = ( 0.0958904 0.0000000 0.0958904), wk = 0.0020833 k( 16) = ( 0.1027397 0.0000000 0.1027397), wk = 0.0020833 k( 17) = ( 0.1095890 0.0000000 0.1095890), wk = 0.0020833 k( 18) = ( 0.1164384 0.0000000 0.1164384), wk = 0.0020833 k( 19) = ( 0.1232877 0.0000000 0.1232877), wk = 0.0020833 k( 20) = ( 0.1301370 0.0000000 0.1301370), wk = 0.0020833 k( 21) = ( 0.1369863 0.0000000 0.1369863), wk = 0.0020833 k( 22) = ( 0.1438356 0.0000000 0.1438356), wk = 0.0020833 k( 23) = ( 0.1506849 0.0000000 0.1506849), wk = 0.0020833 k( 24) = ( 0.1575342 0.0000000 0.1575342), wk = 0.0020833 k( 25) = ( 0.1643836 0.0000000 0.1643836), wk = 0.0020833 k( 26) = ( 0.1712329 0.0000000 0.1712329), wk = 0.0020833 k( 27) = ( 0.1780822 0.0000000 0.1780822), wk = 0.0020833 k( 28) = ( 0.1849315 0.0000000 0.1849315), wk = 0.0020833 k( 29) = ( 0.1917808 0.0000000 0.1917808), wk = 0.0020833 k( 30) = ( 0.1986301 0.0000000 0.1986301), wk = 0.0020833 k( 31) = ( 0.2054795 0.0000000 0.2054795), wk = 0.0020833 k( 32) = ( 0.2123288 0.0000000 0.2123288), wk = 0.0020833 k( 33) = ( 0.2191781 0.0000000 0.2191781), wk = 0.0020833 k( 34) = ( 0.2260274 0.0000000 0.2260274), wk = 0.0020833 k( 35) = ( 0.2328767 0.0000000 0.2328767), wk = 0.0020833 k( 36) = ( 0.2397260 0.0000000 0.2397260), wk = 0.0020833 k( 37) = ( 0.2465753 0.0000000 0.2465753), wk = 0.0020833 k( 38) = ( 0.2534247 0.0000000 0.2534247), wk = 0.0020833 k( 39) = ( 0.2602740 0.0000000 0.2602740), wk = 0.0020833 k( 40) = ( 0.2671233 0.0000000 0.2671233), wk = 0.0020833 k( 41) = ( 0.2739726 0.0000000 0.2739726), wk = 0.0020833 k( 42) = ( 0.2808219 0.0000000 0.2808219), wk = 0.0020833 k( 43) = ( 0.2876712 0.0000000 0.2876712), wk = 0.0020833 k( 44) = ( 0.2945205 0.0000000 0.2945205), wk = 0.0020833 k( 45) = ( 0.3013699 0.0000000 0.3013699), wk = 0.0020833 k( 46) = ( 0.3082192 0.0000000 0.3082192), wk = 0.0020833 k( 47) = ( 0.3150685 0.0000000 0.3150685), wk = 0.0020833 k( 48) = ( 0.3219178 0.0000000 0.3219178), wk = 0.0020833 k( 49) = ( 0.3287671 0.0000000 0.3287671), wk = 0.0020833 k( 50) = ( 0.3356164 0.0000000 0.3356164), wk = 0.0020833 k( 51) = ( 0.3424658 0.0000000 0.3424657), wk = 0.0020833 k( 52) = ( 0.3493151 0.0000000 0.3493151), wk = 0.0020833 k( 53) = ( 0.3561644 0.0000000 0.3561644), wk = 0.0020833 k( 54) = ( 0.3630137 0.0000000 0.3630137), wk = 0.0020833 k( 55) = ( 0.3698630 0.0000000 0.3698630), wk = 0.0020833 k( 56) = ( 0.3767123 0.0000000 0.3767123), wk = 0.0020833 k( 57) = ( 0.3835616 0.0000000 0.3835616), wk = 0.0020833 k( 58) = ( 0.3904110 0.0000000 0.3904110), wk = 0.0020833 k( 59) = ( 0.3972603 0.0000000 0.3972603), wk = 0.0020833 k( 60) = ( 0.4041096 0.0000000 0.4041096), wk = 0.0020833 k( 61) = ( 0.4109589 0.0000000 0.4109589), wk = 0.0020833 k( 62) = ( 0.4178082 0.0000000 0.4178082), wk = 0.0020833 k( 63) = ( 0.4246575 0.0000000 0.4246575), wk = 0.0020833 k( 64) = ( 0.4315068 0.0000000 0.4315068), wk = 0.0020833 k( 65) = ( 0.4383562 0.0000000 0.4383562), wk = 0.0020833 k( 66) = ( 0.4452055 0.0000000 0.4452055), wk = 0.0020833 k( 67) = ( 0.4520548 0.0000000 0.4520548), wk = 0.0020833 k( 68) = ( 0.4589041 -0.0000000 0.4589041), wk = 0.0020833 k( 69) = ( 0.4657534 0.0000000 0.4657534), wk = 0.0020833 k( 70) = ( 0.4726027 0.0000000 0.4726027), wk = 0.0020833 k( 71) = ( 0.4794521 -0.0000000 0.4794520), wk = 0.0020833 k( 72) = ( 0.4863014 0.0000000 0.4863014), wk = 0.0020833 k( 73) = ( 0.4931507 0.0000000 0.4931507), wk = 0.0020833 k( 74) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0020833 k( 75) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0020833 k( 76) = ( 0.5000000 0.0067568 0.5067568), wk = 0.0020833 k( 77) = ( 0.5000000 0.0135135 0.5135135), wk = 0.0020833 k( 78) = ( 0.5000000 0.0202703 0.5202703), wk = 0.0020833 k( 79) = ( 0.5000000 0.0270270 0.5270270), wk = 0.0020833 k( 80) = ( 0.5000000 0.0337838 0.5337838), wk = 0.0020833 k( 81) = ( 0.5000000 0.0405405 0.5405405), wk = 0.0020833 k( 82) = ( 0.5000000 0.0472973 0.5472973), wk = 0.0020833 k( 83) = ( 0.5000000 0.0540540 0.5540540), wk = 0.0020833 k( 84) = ( 0.5000000 0.0608108 0.5608108), wk = 0.0020833 k( 85) = ( 0.5000000 0.0675676 0.5675676), wk = 0.0020833 k( 86) = ( 0.5000000 0.0743243 0.5743243), wk = 0.0020833 k( 87) = ( 0.5000000 0.0810811 0.5810811), wk = 0.0020833 k( 88) = ( 0.5000000 0.0878378 0.5878378), wk = 0.0020833 k( 89) = ( 0.5000000 0.0945946 0.5945946), wk = 0.0020833 k( 90) = ( 0.5000000 0.1013514 0.6013513), wk = 0.0020833 k( 91) = ( 0.5000000 0.1081081 0.6081081), wk = 0.0020833 k( 92) = ( 0.5000000 0.1148649 0.6148649), wk = 0.0020833 k( 93) = ( 0.5000000 0.1216216 0.6216216), wk = 0.0020833 k( 94) = ( 0.5000000 0.1283784 0.6283784), wk = 0.0020833 k( 95) = ( 0.5000000 0.1351351 0.6351351), wk = 0.0020833 k( 96) = ( 0.5000000 0.1418919 0.6418919), wk = 0.0020833 k( 97) = ( 0.5000000 0.1486486 0.6486486), wk = 0.0020833 k( 98) = ( 0.5000000 0.1554054 0.6554054), wk = 0.0020833 k( 99) = ( 0.5000000 0.1621622 0.6621622), wk = 0.0020833 k( 100) = ( 0.5000000 0.1689189 0.6689189), wk = 0.0020833 k( 101) = ( 0.5000000 0.1756757 0.6756757), wk = 0.0020833 k( 102) = ( 0.5000000 0.1824324 0.6824324), wk = 0.0020833 k( 103) = ( 0.5000000 0.1891892 0.6891892), wk = 0.0020833 k( 104) = ( 0.5000000 0.1959460 0.6959459), wk = 0.0020833 k( 105) = ( 0.5000000 0.2027027 0.7027027), wk = 0.0020833 k( 106) = ( 0.5000000 0.2094595 0.7094595), wk = 0.0020833 k( 107) = ( 0.5000000 0.2162162 0.7162162), wk = 0.0020833 k( 108) = ( 0.5000000 0.2229730 0.7229730), wk = 0.0020833 k( 109) = ( 0.5000000 0.2297297 0.7297297), wk = 0.0020833 k( 110) = ( 0.5000000 0.2364865 0.7364865), wk = 0.0020833 k( 111) = ( 0.5000000 0.2432432 0.7432432), wk = 0.0020833 k( 112) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0020833 k( 113) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0020833 k( 114) = ( 0.4951923 0.2548077 0.7500000), wk = 0.0020833 k( 115) = ( 0.4903846 0.2596154 0.7500000), wk = 0.0020833 k( 116) = ( 0.4855769 0.2644231 0.7500000), wk = 0.0020833 k( 117) = ( 0.4807692 0.2692308 0.7500000), wk = 0.0020833 k( 118) = ( 0.4759615 0.2740385 0.7500000), wk = 0.0020833 k( 119) = ( 0.4711538 0.2788462 0.7500000), wk = 0.0020833 k( 120) = ( 0.4663462 0.2836538 0.7500000), wk = 0.0020833 k( 121) = ( 0.4615385 0.2884615 0.7500000), wk = 0.0020833 k( 122) = ( 0.4567308 0.2932692 0.7500000), wk = 0.0020833 k( 123) = ( 0.4519231 0.2980769 0.7500000), wk = 0.0020833 k( 124) = ( 0.4471154 0.3028846 0.7500000), wk = 0.0020833 k( 125) = ( 0.4423077 0.3076923 0.7500000), wk = 0.0020833 k( 126) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0020833 k( 127) = ( 0.4326923 0.3173077 0.7500000), wk = 0.0020833 k( 128) = ( 0.4278846 0.3221154 0.7500000), wk = 0.0020833 k( 129) = ( 0.4230769 0.3269231 0.7500000), wk = 0.0020833 k( 130) = ( 0.4182692 0.3317308 0.7500000), wk = 0.0020833 k( 131) = ( 0.4134615 0.3365385 0.7500000), wk = 0.0020833 k( 132) = ( 0.4086538 0.3413462 0.7500000), wk = 0.0020833 k( 133) = ( 0.4038462 0.3461538 0.7500000), wk = 0.0020833 k( 134) = ( 0.3990385 0.3509615 0.7500000), wk = 0.0020833 k( 135) = ( 0.3942308 0.3557692 0.7500000), wk = 0.0020833 k( 136) = ( 0.3894231 0.3605769 0.7500000), wk = 0.0020833 k( 137) = ( 0.3846154 0.3653846 0.7500000), wk = 0.0020833 k( 138) = ( 0.3798077 0.3701923 0.7500000), wk = 0.0020833 k( 139) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0020833 k( 140) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0020833 k( 141) = ( 0.3701299 0.3701299 0.7402597), wk = 0.0020833 k( 142) = ( 0.3652597 0.3652597 0.7305195), wk = 0.0020833 k( 143) = ( 0.3603896 0.3603896 0.7207792), wk = 0.0020833 k( 144) = ( 0.3555195 0.3555195 0.7110390), wk = 0.0020833 k( 145) = ( 0.3506494 0.3506494 0.7012987), wk = 0.0020833 k( 146) = ( 0.3457792 0.3457792 0.6915584), wk = 0.0020833 k( 147) = ( 0.3409091 0.3409091 0.6818182), wk = 0.0020833 k( 148) = ( 0.3360390 0.3360390 0.6720779), wk = 0.0020833 k( 149) = ( 0.3311688 0.3311688 0.6623377), wk = 0.0020833 k( 150) = ( 0.3262987 0.3262987 0.6525974), wk = 0.0020833 k( 151) = ( 0.3214286 0.3214286 0.6428571), wk = 0.0020833 k( 152) = ( 0.3165584 0.3165584 0.6331169), wk = 0.0020833 k( 153) = ( 0.3116883 0.3116883 0.6233766), wk = 0.0020833 k( 154) = ( 0.3068182 0.3068182 0.6136364), wk = 0.0020833 k( 155) = ( 0.3019481 0.3019481 0.6038961), wk = 0.0020833 k( 156) = ( 0.2970779 0.2970779 0.5941558), wk = 0.0020833 k( 157) = ( 0.2922078 0.2922078 0.5844156), wk = 0.0020833 k( 158) = ( 0.2873377 0.2873377 0.5746753), wk = 0.0020833 k( 159) = ( 0.2824675 0.2824675 0.5649351), wk = 0.0020833 k( 160) = ( 0.2775974 0.2775974 0.5551948), wk = 0.0020833 k( 161) = ( 0.2727273 0.2727273 0.5454545), wk = 0.0020833 k( 162) = ( 0.2678571 0.2678571 0.5357143), wk = 0.0020833 k( 163) = ( 0.2629870 0.2629870 0.5259740), wk = 0.0020833 k( 164) = ( 0.2581169 0.2581169 0.5162338), wk = 0.0020833 k( 165) = ( 0.2532468 0.2532468 0.5064935), wk = 0.0020833 k( 166) = ( 0.2483766 0.2483766 0.4967532), wk = 0.0020833 k( 167) = ( 0.2435065 0.2435065 0.4870130), wk = 0.0020833 k( 168) = ( 0.2386364 0.2386364 0.4772727), wk = 0.0020833 k( 169) = ( 0.2337662 0.2337662 0.4675325), wk = 0.0020833 k( 170) = ( 0.2288961 0.2288961 0.4577922), wk = 0.0020833 k( 171) = ( 0.2240260 0.2240260 0.4480519), wk = 0.0020833 k( 172) = ( 0.2191558 0.2191558 0.4383117), wk = 0.0020833 k( 173) = ( 0.2142857 0.2142857 0.4285714), wk = 0.0020833 k( 174) = ( 0.2094156 0.2094156 0.4188312), wk = 0.0020833 k( 175) = ( 0.2045454 0.2045454 0.4090909), wk = 0.0020833 k( 176) = ( 0.1996753 0.1996753 0.3993506), wk = 0.0020833 k( 177) = ( 0.1948052 0.1948052 0.3896104), wk = 0.0020833 k( 178) = ( 0.1899351 0.1899351 0.3798701), wk = 0.0020833 k( 179) = ( 0.1850649 0.1850649 0.3701299), wk = 0.0020833 k( 180) = ( 0.1801948 0.1801948 0.3603896), wk = 0.0020833 k( 181) = ( 0.1753247 0.1753247 0.3506494), wk = 0.0020833 k( 182) = ( 0.1704546 0.1704546 0.3409091), wk = 0.0020833 k( 183) = ( 0.1655844 0.1655844 0.3311688), wk = 0.0020833 k( 184) = ( 0.1607143 0.1607143 0.3214286), wk = 0.0020833 k( 185) = ( 0.1558442 0.1558442 0.3116883), wk = 0.0020833 k( 186) = ( 0.1509740 0.1509740 0.3019481), wk = 0.0020833 k( 187) = ( 0.1461039 0.1461039 0.2922078), wk = 0.0020833 k( 188) = ( 0.1412338 0.1412338 0.2824675), wk = 0.0020833 k( 189) = ( 0.1363636 0.1363636 0.2727273), wk = 0.0020833 k( 190) = ( 0.1314935 0.1314935 0.2629870), wk = 0.0020833 k( 191) = ( 0.1266234 0.1266234 0.2532467), wk = 0.0020833 k( 192) = ( 0.1217532 0.1217532 0.2435065), wk = 0.0020833 k( 193) = ( 0.1168831 0.1168831 0.2337662), wk = 0.0020833 k( 194) = ( 0.1120130 0.1120130 0.2240260), wk = 0.0020833 k( 195) = ( 0.1071429 0.1071429 0.2142857), wk = 0.0020833 k( 196) = ( 0.1022727 0.1022727 0.2045454), wk = 0.0020833 k( 197) = ( 0.0974026 0.0974026 0.1948052), wk = 0.0020833 k( 198) = ( 0.0925325 0.0925325 0.1850649), wk = 0.0020833 k( 199) = ( 0.0876623 0.0876623 0.1753247), wk = 0.0020833 k( 200) = ( 0.0827922 0.0827922 0.1655844), wk = 0.0020833 k( 201) = ( 0.0779221 0.0779221 0.1558442), wk = 0.0020833 k( 202) = ( 0.0730520 0.0730520 0.1461039), wk = 0.0020833 k( 203) = ( 0.0681818 0.0681818 0.1363636), wk = 0.0020833 k( 204) = ( 0.0633117 0.0633117 0.1266234), wk = 0.0020833 k( 205) = ( 0.0584416 0.0584416 0.1168831), wk = 0.0020833 k( 206) = ( 0.0535714 0.0535714 0.1071429), wk = 0.0020833 k( 207) = ( 0.0487013 0.0487013 0.0974026), wk = 0.0020833 k( 208) = ( 0.0438312 0.0438312 0.0876623), wk = 0.0020833 k( 209) = ( 0.0389610 0.0389610 0.0779221), wk = 0.0020833 k( 210) = ( 0.0340909 0.0340909 0.0681818), wk = 0.0020833 k( 211) = ( 0.0292208 0.0292208 0.0584416), wk = 0.0020833 k( 212) = ( 0.0243507 0.0243507 0.0487013), wk = 0.0020833 k( 213) = ( 0.0194805 0.0194805 0.0389610), wk = 0.0020833 k( 214) = ( 0.0146104 0.0146104 0.0292208), wk = 0.0020833 k( 215) = ( 0.0097403 0.0097403 0.0194805), wk = 0.0020833 k( 216) = ( 0.0048701 0.0048701 0.0097403), wk = 0.0020833 k( 217) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0020833 k( 218) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0020833 k( 219) = ( 0.0079365 0.0079365 0.0079365), wk = 0.0020833 k( 220) = ( 0.0158730 0.0158730 0.0158730), wk = 0.0020833 k( 221) = ( 0.0238095 0.0238095 0.0238095), wk = 0.0020833 k( 222) = ( 0.0317460 0.0317460 0.0317460), wk = 0.0020833 k( 223) = ( 0.0396825 0.0396825 0.0396825), wk = 0.0020833 k( 224) = ( 0.0476191 0.0476191 0.0476191), wk = 0.0020833 k( 225) = ( 0.0555556 0.0555556 0.0555556), wk = 0.0020833 k( 226) = ( 0.0634921 0.0634921 0.0634921), wk = 0.0020833 k( 227) = ( 0.0714286 0.0714286 0.0714286), wk = 0.0020833 k( 228) = ( 0.0793651 0.0793651 0.0793651), wk = 0.0020833 k( 229) = ( 0.0873016 0.0873016 0.0873016), wk = 0.0020833 k( 230) = ( 0.0952381 0.0952381 0.0952381), wk = 0.0020833 k( 231) = ( 0.1031746 0.1031746 0.1031746), wk = 0.0020833 k( 232) = ( 0.1111111 0.1111111 0.1111111), wk = 0.0020833 k( 233) = ( 0.1190476 0.1190476 0.1190476), wk = 0.0020833 k( 234) = ( 0.1269841 0.1269841 0.1269841), wk = 0.0020833 k( 235) = ( 0.1349206 0.1349206 0.1349206), wk = 0.0020833 k( 236) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0020833 k( 237) = ( 0.1507937 0.1507937 0.1507937), wk = 0.0020833 k( 238) = ( 0.1587302 0.1587302 0.1587302), wk = 0.0020833 k( 239) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0020833 k( 240) = ( 0.1746032 0.1746032 0.1746032), wk = 0.0020833 k( 241) = ( 0.1825397 0.1825397 0.1825397), wk = 0.0020833 k( 242) = ( 0.1904762 0.1904762 0.1904762), wk = 0.0020833 k( 243) = ( 0.1984127 0.1984127 0.1984127), wk = 0.0020833 k( 244) = ( 0.2063492 0.2063492 0.2063492), wk = 0.0020833 k( 245) = ( 0.2142857 0.2142857 0.2142857), wk = 0.0020833 k( 246) = ( 0.2222222 0.2222222 0.2222222), wk = 0.0020833 k( 247) = ( 0.2301587 0.2301587 0.2301587), wk = 0.0020833 k( 248) = ( 0.2380952 0.2380952 0.2380952), wk = 0.0020833 k( 249) = ( 0.2460317 0.2460317 0.2460317), wk = 0.0020833 k( 250) = ( 0.2539683 0.2539683 0.2539683), wk = 0.0020833 k( 251) = ( 0.2619048 0.2619048 0.2619048), wk = 0.0020833 k( 252) = ( 0.2698413 0.2698413 0.2698413), wk = 0.0020833 k( 253) = ( 0.2777778 0.2777778 0.2777778), wk = 0.0020833 k( 254) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0020833 k( 255) = ( 0.2936508 0.2936508 0.2936508), wk = 0.0020833 k( 256) = ( 0.3015873 0.3015873 0.3015873), wk = 0.0020833 k( 257) = ( 0.3095238 0.3095238 0.3095238), wk = 0.0020833 k( 258) = ( 0.3174603 0.3174603 0.3174603), wk = 0.0020833 k( 259) = ( 0.3253968 0.3253968 0.3253968), wk = 0.0020833 k( 260) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0020833 k( 261) = ( 0.3412698 0.3412698 0.3412698), wk = 0.0020833 k( 262) = ( 0.3492063 0.3492063 0.3492063), wk = 0.0020833 k( 263) = ( 0.3571429 0.3571429 0.3571429), wk = 0.0020833 k( 264) = ( 0.3650794 0.3650794 0.3650794), wk = 0.0020833 k( 265) = ( 0.3730159 0.3730159 0.3730159), wk = 0.0020833 k( 266) = ( 0.3809524 0.3809524 0.3809524), wk = 0.0020833 k( 267) = ( 0.3888889 0.3888889 0.3888889), wk = 0.0020833 k( 268) = ( 0.3968254 0.3968254 0.3968254), wk = 0.0020833 k( 269) = ( 0.4047619 0.4047619 0.4047619), wk = 0.0020833 k( 270) = ( 0.4126984 0.4126984 0.4126984), wk = 0.0020833 k( 271) = ( 0.4206349 0.4206349 0.4206349), wk = 0.0020833 k( 272) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0020833 k( 273) = ( 0.4365079 0.4365079 0.4365079), wk = 0.0020833 k( 274) = ( 0.4444444 0.4444444 0.4444444), wk = 0.0020833 k( 275) = ( 0.4523810 0.4523810 0.4523809), wk = 0.0020833 k( 276) = ( 0.4603175 0.4603175 0.4603175), wk = 0.0020833 k( 277) = ( 0.4682540 0.4682540 0.4682540), wk = 0.0020833 k( 278) = ( 0.4761905 0.4761905 0.4761905), wk = 0.0020833 k( 279) = ( 0.4841270 0.4841270 0.4841270), wk = 0.0020833 k( 280) = ( 0.4920635 0.4920635 0.4920635), wk = 0.0020833 k( 281) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0020833 k( 282) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0020833 k( 283) = ( 0.5027778 0.4944444 0.5027778), wk = 0.0020833 k( 284) = ( 0.5055556 0.4888889 0.5055556), wk = 0.0020833 k( 285) = ( 0.5083333 0.4833333 0.5083333), wk = 0.0020833 k( 286) = ( 0.5111111 0.4777778 0.5111111), wk = 0.0020833 k( 287) = ( 0.5138889 0.4722222 0.5138889), wk = 0.0020833 k( 288) = ( 0.5166667 0.4666667 0.5166667), wk = 0.0020833 k( 289) = ( 0.5194444 0.4611111 0.5194444), wk = 0.0020833 k( 290) = ( 0.5222222 0.4555556 0.5222222), wk = 0.0020833 k( 291) = ( 0.5250000 0.4500000 0.5250000), wk = 0.0020833 k( 292) = ( 0.5277778 0.4444444 0.5277778), wk = 0.0020833 k( 293) = ( 0.5305556 0.4388889 0.5305556), wk = 0.0020833 k( 294) = ( 0.5333333 0.4333333 0.5333333), wk = 0.0020833 k( 295) = ( 0.5361111 0.4277778 0.5361111), wk = 0.0020833 k( 296) = ( 0.5388889 0.4222222 0.5388889), wk = 0.0020833 k( 297) = ( 0.5416667 0.4166667 0.5416667), wk = 0.0020833 k( 298) = ( 0.5444444 0.4111111 0.5444444), wk = 0.0020833 k( 299) = ( 0.5472222 0.4055556 0.5472222), wk = 0.0020833 k( 300) = ( 0.5500000 0.4000000 0.5500000), wk = 0.0020833 k( 301) = ( 0.5527778 0.3944444 0.5527778), wk = 0.0020833 k( 302) = ( 0.5555556 0.3888889 0.5555556), wk = 0.0020833 k( 303) = ( 0.5583333 0.3833333 0.5583333), wk = 0.0020833 k( 304) = ( 0.5611111 0.3777778 0.5611111), wk = 0.0020833 k( 305) = ( 0.5638889 0.3722222 0.5638889), wk = 0.0020833 k( 306) = ( 0.5666667 0.3666667 0.5666667), wk = 0.0020833 k( 307) = ( 0.5694444 0.3611111 0.5694444), wk = 0.0020833 k( 308) = ( 0.5722222 0.3555556 0.5722222), wk = 0.0020833 k( 309) = ( 0.5750000 0.3500000 0.5750000), wk = 0.0020833 k( 310) = ( 0.5777778 0.3444444 0.5777778), wk = 0.0020833 k( 311) = ( 0.5805556 0.3388889 0.5805556), wk = 0.0020833 k( 312) = ( 0.5833333 0.3333333 0.5833333), wk = 0.0020833 k( 313) = ( 0.5861111 0.3277778 0.5861111), wk = 0.0020833 k( 314) = ( 0.5888889 0.3222222 0.5888889), wk = 0.0020833 k( 315) = ( 0.5916667 0.3166667 0.5916667), wk = 0.0020833 k( 316) = ( 0.5944444 0.3111111 0.5944444), wk = 0.0020833 k( 317) = ( 0.5972222 0.3055556 0.5972222), wk = 0.0020833 k( 318) = ( 0.6000000 0.3000000 0.6000000), wk = 0.0020833 k( 319) = ( 0.6027778 0.2944444 0.6027778), wk = 0.0020833 k( 320) = ( 0.6055556 0.2888889 0.6055556), wk = 0.0020833 k( 321) = ( 0.6083333 0.2833333 0.6083333), wk = 0.0020833 k( 322) = ( 0.6111111 0.2777778 0.6111111), wk = 0.0020833 k( 323) = ( 0.6138889 0.2722222 0.6138889), wk = 0.0020833 k( 324) = ( 0.6166667 0.2666667 0.6166667), wk = 0.0020833 k( 325) = ( 0.6194444 0.2611111 0.6194444), wk = 0.0020833 k( 326) = ( 0.6222222 0.2555556 0.6222222), wk = 0.0020833 k( 327) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0020833 k( 328) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0020833 k( 329) = ( 0.6201923 0.2500000 0.6298077), wk = 0.0020833 k( 330) = ( 0.6153846 0.2500000 0.6346154), wk = 0.0020833 k( 331) = ( 0.6105769 0.2500000 0.6394231), wk = 0.0020833 k( 332) = ( 0.6057692 0.2500000 0.6442308), wk = 0.0020833 k( 333) = ( 0.6009615 0.2500000 0.6490385), wk = 0.0020833 k( 334) = ( 0.5961538 0.2500000 0.6538462), wk = 0.0020833 k( 335) = ( 0.5913462 0.2500000 0.6586538), wk = 0.0020833 k( 336) = ( 0.5865385 0.2500000 0.6634615), wk = 0.0020833 k( 337) = ( 0.5817308 0.2500000 0.6682692), wk = 0.0020833 k( 338) = ( 0.5769231 0.2500000 0.6730769), wk = 0.0020833 k( 339) = ( 0.5721154 0.2500000 0.6778846), wk = 0.0020833 k( 340) = ( 0.5673077 0.2500000 0.6826923), wk = 0.0020833 k( 341) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0020833 k( 342) = ( 0.5576923 0.2500000 0.6923077), wk = 0.0020833 k( 343) = ( 0.5528846 0.2500000 0.6971154), wk = 0.0020833 k( 344) = ( 0.5480769 0.2500000 0.7019231), wk = 0.0020833 k( 345) = ( 0.5432692 0.2500000 0.7067308), wk = 0.0020833 k( 346) = ( 0.5384615 0.2500000 0.7115385), wk = 0.0020833 k( 347) = ( 0.5336538 0.2500000 0.7163461), wk = 0.0020833 k( 348) = ( 0.5288462 0.2500000 0.7211538), wk = 0.0020833 k( 349) = ( 0.5240385 0.2500000 0.7259615), wk = 0.0020833 k( 350) = ( 0.5192308 0.2500000 0.7307692), wk = 0.0020833 k( 351) = ( 0.5144231 0.2500000 0.7355769), wk = 0.0020833 k( 352) = ( 0.5096154 0.2500000 0.7403846), wk = 0.0020833 k( 353) = ( 0.5048077 0.2500000 0.7451923), wk = 0.0020833 k( 354) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0020833 k( 355) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0020833 k( 356) = ( 0.5000000 0.2548077 0.7451923), wk = 0.0020833 k( 357) = ( 0.5000000 0.2596154 0.7403846), wk = 0.0020833 k( 358) = ( 0.5000000 0.2644231 0.7355769), wk = 0.0020833 k( 359) = ( 0.5000000 0.2692308 0.7307692), wk = 0.0020833 k( 360) = ( 0.5000000 0.2740385 0.7259615), wk = 0.0020833 k( 361) = ( 0.5000000 0.2788462 0.7211538), wk = 0.0020833 k( 362) = ( 0.5000000 0.2836538 0.7163462), wk = 0.0020833 k( 363) = ( 0.5000000 0.2884615 0.7115385), wk = 0.0020833 k( 364) = ( 0.5000000 0.2932692 0.7067308), wk = 0.0020833 k( 365) = ( 0.5000000 0.2980769 0.7019231), wk = 0.0020833 k( 366) = ( 0.5000000 0.3028846 0.6971154), wk = 0.0020833 k( 367) = ( 0.5000000 0.3076923 0.6923077), wk = 0.0020833 k( 368) = ( 0.5000000 0.3125000 0.6875000), wk = 0.0020833 k( 369) = ( 0.5000000 0.3173077 0.6826923), wk = 0.0020833 k( 370) = ( 0.5000000 0.3221154 0.6778846), wk = 0.0020833 k( 371) = ( 0.5000000 0.3269231 0.6730769), wk = 0.0020833 k( 372) = ( 0.5000000 0.3317308 0.6682692), wk = 0.0020833 k( 373) = ( 0.5000000 0.3365385 0.6634615), wk = 0.0020833 k( 374) = ( 0.5000000 0.3413462 0.6586538), wk = 0.0020833 k( 375) = ( 0.5000000 0.3461538 0.6538461), wk = 0.0020833 k( 376) = ( 0.5000000 0.3509615 0.6490385), wk = 0.0020833 k( 377) = ( 0.5000000 0.3557692 0.6442308), wk = 0.0020833 k( 378) = ( 0.5000000 0.3605769 0.6394231), wk = 0.0020833 k( 379) = ( 0.5000000 0.3653846 0.6346154), wk = 0.0020833 k( 380) = ( 0.5000000 0.3701923 0.6298077), wk = 0.0020833 k( 381) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0020833 k( 382) = ( 0.5000000 0.3798077 0.6201923), wk = 0.0020833 k( 383) = ( 0.5000000 0.3846154 0.6153846), wk = 0.0020833 k( 384) = ( 0.5000000 0.3894231 0.6105769), wk = 0.0020833 k( 385) = ( 0.5000000 0.3942308 0.6057692), wk = 0.0020833 k( 386) = ( 0.5000000 0.3990385 0.6009615), wk = 0.0020833 k( 387) = ( 0.5000000 0.4038462 0.5961538), wk = 0.0020833 k( 388) = ( 0.5000000 0.4086538 0.5913461), wk = 0.0020833 k( 389) = ( 0.5000000 0.4134615 0.5865385), wk = 0.0020833 k( 390) = ( 0.5000000 0.4182692 0.5817308), wk = 0.0020833 k( 391) = ( 0.5000000 0.4230769 0.5769231), wk = 0.0020833 k( 392) = ( 0.5000000 0.4278846 0.5721154), wk = 0.0020833 k( 393) = ( 0.5000000 0.4326923 0.5673077), wk = 0.0020833 k( 394) = ( 0.5000000 0.4375000 0.5625000), wk = 0.0020833 k( 395) = ( 0.5000000 0.4423077 0.5576923), wk = 0.0020833 k( 396) = ( 0.5000000 0.4471154 0.5528846), wk = 0.0020833 k( 397) = ( 0.5000000 0.4519231 0.5480769), wk = 0.0020833 k( 398) = ( 0.5000000 0.4567308 0.5432692), wk = 0.0020833 k( 399) = ( 0.5000000 0.4615385 0.5384615), wk = 0.0020833 k( 400) = ( 0.5000000 0.4663462 0.5336538), wk = 0.0020833 k( 401) = ( 0.5000000 0.4711538 0.5288462), wk = 0.0020833 k( 402) = ( 0.5000000 0.4759615 0.5240385), wk = 0.0020833 k( 403) = ( 0.5000000 0.4807692 0.5192308), wk = 0.0020833 k( 404) = ( 0.5000000 0.4855769 0.5144231), wk = 0.0020833 k( 405) = ( 0.5000000 0.4903846 0.5096154), wk = 0.0020833 k( 406) = ( 0.5000000 0.4951923 0.5048077), wk = 0.0020833 k( 407) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0020833 k( 408) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0020833 k( 409) = ( 0.4972222 0.4972222 0.5055556), wk = 0.0020833 k( 410) = ( 0.4944444 0.4944444 0.5111111), wk = 0.0020833 k( 411) = ( 0.4916667 0.4916667 0.5166667), wk = 0.0020833 k( 412) = ( 0.4888889 0.4888889 0.5222222), wk = 0.0020833 k( 413) = ( 0.4861111 0.4861111 0.5277778), wk = 0.0020833 k( 414) = ( 0.4833333 0.4833333 0.5333333), wk = 0.0020833 k( 415) = ( 0.4805556 0.4805556 0.5388889), wk = 0.0020833 k( 416) = ( 0.4777778 0.4777778 0.5444444), wk = 0.0020833 k( 417) = ( 0.4750000 0.4750000 0.5500000), wk = 0.0020833 k( 418) = ( 0.4722222 0.4722222 0.5555556), wk = 0.0020833 k( 419) = ( 0.4694444 0.4694444 0.5611111), wk = 0.0020833 k( 420) = ( 0.4666667 0.4666667 0.5666667), wk = 0.0020833 k( 421) = ( 0.4638889 0.4638889 0.5722222), wk = 0.0020833 k( 422) = ( 0.4611111 0.4611111 0.5777778), wk = 0.0020833 k( 423) = ( 0.4583333 0.4583333 0.5833333), wk = 0.0020833 k( 424) = ( 0.4555556 0.4555556 0.5888889), wk = 0.0020833 k( 425) = ( 0.4527778 0.4527778 0.5944444), wk = 0.0020833 k( 426) = ( 0.4500000 0.4500000 0.6000000), wk = 0.0020833 k( 427) = ( 0.4472222 0.4472222 0.6055556), wk = 0.0020833 k( 428) = ( 0.4444444 0.4444444 0.6111111), wk = 0.0020833 k( 429) = ( 0.4416667 0.4416667 0.6166667), wk = 0.0020833 k( 430) = ( 0.4388889 0.4388889 0.6222222), wk = 0.0020833 k( 431) = ( 0.4361111 0.4361111 0.6277778), wk = 0.0020833 k( 432) = ( 0.4333333 0.4333333 0.6333333), wk = 0.0020833 k( 433) = ( 0.4305556 0.4305556 0.6388889), wk = 0.0020833 k( 434) = ( 0.4277778 0.4277778 0.6444444), wk = 0.0020833 k( 435) = ( 0.4250000 0.4250000 0.6500000), wk = 0.0020833 k( 436) = ( 0.4222222 0.4222222 0.6555556), wk = 0.0020833 k( 437) = ( 0.4194444 0.4194444 0.6611111), wk = 0.0020833 k( 438) = ( 0.4166667 0.4166667 0.6666667), wk = 0.0020833 k( 439) = ( 0.4138889 0.4138889 0.6722222), wk = 0.0020833 k( 440) = ( 0.4111111 0.4111111 0.6777778), wk = 0.0020833 k( 441) = ( 0.4083333 0.4083333 0.6833333), wk = 0.0020833 k( 442) = ( 0.4055556 0.4055556 0.6888889), wk = 0.0020833 k( 443) = ( 0.4027778 0.4027778 0.6944444), wk = 0.0020833 k( 444) = ( 0.4000000 0.4000000 0.7000000), wk = 0.0020833 k( 445) = ( 0.3972222 0.3972222 0.7055556), wk = 0.0020833 k( 446) = ( 0.3944444 0.3944444 0.7111111), wk = 0.0020833 k( 447) = ( 0.3916667 0.3916667 0.7166667), wk = 0.0020833 k( 448) = ( 0.3888889 0.3888889 0.7222222), wk = 0.0020833 k( 449) = ( 0.3861111 0.3861111 0.7277778), wk = 0.0020833 k( 450) = ( 0.3833333 0.3833333 0.7333333), wk = 0.0020833 k( 451) = ( 0.3805556 0.3805556 0.7388889), wk = 0.0020833 k( 452) = ( 0.3777778 0.3777778 0.7444444), wk = 0.0020833 k( 453) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0020833 k( 454) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0020833 k( 455) = ( 0.6201923 0.2403846 0.6201923), wk = 0.0020833 k( 456) = ( 0.6153846 0.2307692 0.6153846), wk = 0.0020833 k( 457) = ( 0.6105769 0.2211538 0.6105769), wk = 0.0020833 k( 458) = ( 0.6057692 0.2115385 0.6057692), wk = 0.0020833 k( 459) = ( 0.6009615 0.2019231 0.6009615), wk = 0.0020833 k( 460) = ( 0.5961538 0.1923077 0.5961538), wk = 0.0020833 k( 461) = ( 0.5913462 0.1826923 0.5913461), wk = 0.0020833 k( 462) = ( 0.5865385 0.1730769 0.5865385), wk = 0.0020833 k( 463) = ( 0.5817308 0.1634615 0.5817308), wk = 0.0020833 k( 464) = ( 0.5769231 0.1538461 0.5769231), wk = 0.0020833 k( 465) = ( 0.5721154 0.1442308 0.5721154), wk = 0.0020833 k( 466) = ( 0.5673077 0.1346154 0.5673077), wk = 0.0020833 k( 467) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0020833 k( 468) = ( 0.5576923 0.1153846 0.5576923), wk = 0.0020833 k( 469) = ( 0.5528846 0.1057692 0.5528846), wk = 0.0020833 k( 470) = ( 0.5480769 0.0961538 0.5480769), wk = 0.0020833 k( 471) = ( 0.5432692 0.0865385 0.5432692), wk = 0.0020833 k( 472) = ( 0.5384615 0.0769231 0.5384615), wk = 0.0020833 k( 473) = ( 0.5336538 0.0673077 0.5336538), wk = 0.0020833 k( 474) = ( 0.5288462 0.0576923 0.5288462), wk = 0.0020833 k( 475) = ( 0.5240385 0.0480769 0.5240385), wk = 0.0020833 k( 476) = ( 0.5192308 0.0384615 0.5192308), wk = 0.0020833 k( 477) = ( 0.5144231 0.0288461 0.5144231), wk = 0.0020833 k( 478) = ( 0.5096154 0.0192308 0.5096154), wk = 0.0020833 k( 479) = ( 0.5048077 0.0096154 0.5048077), wk = 0.0020833 k( 480) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0020833 Dense grid: 59535 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 13539 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 106, 20) NL pseudopotentials 0.03 Mb ( 53, 42) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1655) G-vector shells 0.00 Mb ( 439) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.13 Mb ( 106, 80) Each subspace H/S matrix 0.01 Mb ( 20, 20) Each matrix 0.03 Mb ( 42, 2, 20) The potential is recalculated from file : ./Be2C.save/charge-density.dat Starting wfc are 28 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.1 secs Computing kpt #: 2 total cpu time spent up to now is 2.2 secs Computing kpt #: 3 total cpu time spent up to now is 2.3 secs Computing kpt #: 4 total cpu time spent up to now is 2.3 secs Computing kpt #: 5 total cpu time spent up to now is 2.4 secs Computing kpt #: 6 total cpu time spent up to now is 2.5 secs Computing kpt #: 7 total cpu time spent up to now is 2.5 secs Computing kpt #: 8 total cpu time spent up to now is 2.6 secs Computing kpt #: 9 total cpu time spent up to now is 2.7 secs Computing kpt #: 10 total cpu time spent up to now is 2.7 secs Computing kpt #: 11 total cpu time spent up to now is 2.8 secs Computing kpt #: 12 total cpu time spent up to now is 2.9 secs Computing kpt #: 13 total cpu time spent up to now is 2.9 secs Computing kpt #: 14 total cpu time spent up to now is 3.0 secs Computing kpt #: 15 total cpu time spent up to now is 3.1 secs Computing kpt #: 16 total cpu time spent up to now is 3.1 secs Computing kpt #: 17 total cpu time spent up to now is 3.2 secs Computing kpt #: 18 total cpu time spent up to now is 3.3 secs Computing kpt #: 19 total cpu time spent up to now is 3.3 secs Computing kpt #: 20 total cpu time spent up to now is 3.4 secs Computing kpt #: 21 total cpu time spent up to now is 3.5 secs Computing kpt #: 22 total cpu time spent up to now is 3.6 secs Computing kpt #: 23 total cpu time spent up to now is 3.6 secs Computing kpt #: 24 total cpu time spent up to now is 3.7 secs Computing kpt #: 25 total cpu time spent up to now is 3.8 secs Computing kpt #: 26 total cpu time spent up to now is 3.9 secs Computing kpt #: 27 total cpu time spent up to now is 3.9 secs Computing kpt #: 28 total cpu time spent up to now is 4.0 secs Computing kpt #: 29 total cpu time spent up to now is 4.1 secs Computing kpt #: 30 total cpu time spent up to now is 4.1 secs Computing kpt #: 31 total cpu time spent up to now is 4.2 secs Computing kpt #: 32 total cpu time spent up to now is 4.3 secs Computing kpt #: 33 total cpu time spent up to now is 4.4 secs Computing kpt #: 34 total cpu time spent up to now is 4.4 secs Computing kpt #: 35 total cpu time spent up to now is 4.5 secs Computing kpt #: 36 total cpu time spent up to now is 4.6 secs Computing kpt #: 37 total cpu time spent up to now is 4.7 secs Computing kpt #: 38 total cpu time spent up to now is 4.7 secs Computing kpt #: 39 total cpu time spent up to now is 4.8 secs Computing kpt #: 40 total cpu time spent up to now is 4.9 secs Computing kpt #: 41 total cpu time spent up to now is 4.9 secs Computing kpt #: 42 total cpu time spent up to now is 5.0 secs Computing kpt #: 43 total cpu time spent up to now is 5.1 secs Computing kpt #: 44 total cpu time spent up to now is 5.1 secs Computing kpt #: 45 total cpu time spent up to now is 5.2 secs Computing kpt #: 46 total cpu time spent up to now is 5.3 secs Computing kpt #: 47 total cpu time spent up to now is 5.3 secs Computing kpt #: 48 total cpu time spent up to now is 5.4 secs Computing kpt #: 49 total cpu time spent up to now is 5.5 secs Computing kpt #: 50 total cpu time spent up to now is 5.6 secs Computing kpt #: 51 total cpu time spent up to now is 5.6 secs Computing kpt #: 52 total cpu time spent up to now is 5.7 secs Computing kpt #: 53 total cpu time spent up to now is 5.8 secs Computing kpt #: 54 total cpu time spent up to now is 5.8 secs Computing kpt #: 55 total cpu time spent up to now is 5.9 secs Computing kpt #: 56 total cpu time spent up to now is 6.0 secs Computing kpt #: 57 total cpu time spent up to now is 6.1 secs Computing kpt #: 58 total cpu time spent up to now is 6.1 secs Computing kpt #: 59 total cpu time spent up to now is 6.2 secs Computing kpt #: 60 total cpu time spent up to now is 6.3 secs Computing kpt #: 61 total cpu time spent up to now is 6.3 secs Computing kpt #: 62 total cpu time spent up to now is 6.4 secs Computing kpt #: 63 total cpu time spent up to now is 6.5 secs Computing kpt #: 64 total cpu time spent up to now is 6.6 secs Computing kpt #: 65 total cpu time spent up to now is 6.6 secs Computing kpt #: 66 total cpu time spent up to now is 6.7 secs Computing kpt #: 67 total cpu time spent up to now is 6.8 secs Computing kpt #: 68 total cpu time spent up to now is 6.9 secs Computing kpt #: 69 total cpu time spent up to now is 6.9 secs Computing kpt #: 70 total cpu time spent up to now is 7.0 secs Computing kpt #: 71 total cpu time spent up to now is 7.1 secs Computing kpt #: 72 total cpu time spent up to now is 7.2 secs Computing kpt #: 73 total cpu time spent up to now is 7.2 secs Computing kpt #: 74 total cpu time spent up to now is 7.3 secs Computing kpt #: 75 total cpu time spent up to now is 7.4 secs Computing kpt #: 76 total cpu time spent up to now is 7.4 secs Computing kpt #: 77 total cpu time spent up to now is 7.5 secs Computing kpt #: 78 total cpu time spent up to now is 7.6 secs Computing kpt #: 79 total cpu time spent up to now is 7.6 secs Computing kpt #: 80 total cpu time spent up to now is 7.7 secs Computing kpt #: 81 total cpu time spent up to now is 7.8 secs Computing kpt #: 82 total cpu time spent up to now is 7.8 secs Computing kpt #: 83 total cpu time spent up to now is 7.9 secs Computing kpt #: 84 total cpu time spent up to now is 8.0 secs Computing kpt #: 85 total cpu time spent up to now is 8.0 secs Computing kpt #: 86 total cpu time spent up to now is 8.1 secs Computing kpt #: 87 total cpu time spent up to now is 8.2 secs Computing kpt #: 88 total cpu time spent up to now is 8.2 secs Computing kpt #: 89 total cpu time spent up to now is 8.3 secs Computing kpt #: 90 total cpu time spent up to now is 8.4 secs Computing kpt #: 91 total cpu time spent up to now is 8.5 secs Computing kpt #: 92 total cpu time spent up to now is 8.7 secs Computing kpt #: 93 total cpu time spent up to now is 8.8 secs Computing kpt #: 94 total cpu time spent up to now is 8.9 secs Computing kpt #: 95 total cpu time spent up to now is 9.0 secs Computing kpt #: 96 total cpu time spent up to now is 9.1 secs Computing kpt #: 97 total cpu time spent up to now is 9.2 secs Computing kpt #: 98 total cpu time spent up to now is 9.3 secs Computing kpt #: 99 total cpu time spent up to now is 9.4 secs Computing kpt #: 100 total cpu time spent up to now is 9.5 secs Computing kpt #: 101 total cpu time spent up to now is 9.5 secs Computing kpt #: 102 total cpu time spent up to now is 9.6 secs Computing kpt #: 103 total cpu time spent up to now is 9.7 secs Computing kpt #: 104 total cpu time spent up to now is 9.8 secs Computing kpt #: 105 total cpu time spent up to now is 9.9 secs Computing kpt #: 106 total cpu time spent up to now is 10.0 secs Computing kpt #: 107 total cpu time spent up to now is 10.0 secs Computing kpt #: 108 total cpu time spent up to now is 10.1 secs Computing kpt #: 109 total cpu time spent up to now is 10.2 secs Computing kpt #: 110 total cpu time spent up to now is 10.2 secs Computing kpt #: 111 total cpu time spent up to now is 10.3 secs Computing kpt #: 112 total cpu time spent up to now is 10.4 secs Computing kpt #: 113 total cpu time spent up to now is 10.4 secs Computing kpt #: 114 total cpu time spent up to now is 10.5 secs Computing kpt #: 115 total cpu time spent up to now is 10.6 secs Computing kpt #: 116 total cpu time spent up to now is 10.7 secs Computing kpt #: 117 total cpu time spent up to now is 10.7 secs Computing kpt #: 118 total cpu time spent up to now is 10.8 secs Computing kpt #: 119 total cpu time spent up to now is 10.9 secs Computing kpt #: 120 total cpu time spent up to now is 11.0 secs Computing kpt #: 121 total cpu time spent up to now is 11.0 secs Computing kpt #: 122 total cpu time spent up to now is 11.1 secs Computing kpt #: 123 total cpu time spent up to now is 11.2 secs Computing kpt #: 124 total cpu time spent up to now is 11.3 secs Computing kpt #: 125 total cpu time spent up to now is 11.4 secs Computing kpt #: 126 total cpu time spent up to now is 11.5 secs Computing kpt #: 127 total cpu time spent up to now is 11.6 secs Computing kpt #: 128 total cpu time spent up to now is 11.6 secs Computing kpt #: 129 total cpu time spent up to now is 11.7 secs Computing kpt #: 130 total cpu time spent up to now is 11.8 secs Computing kpt #: 131 total cpu time spent up to now is 11.9 secs Computing kpt #: 132 total cpu time spent up to now is 12.0 secs Computing kpt #: 133 total cpu time spent up to now is 12.1 secs Computing kpt #: 134 total cpu time spent up to now is 12.2 secs Computing kpt #: 135 total cpu time spent up to now is 12.3 secs Computing kpt #: 136 total cpu time spent up to now is 12.4 secs Computing kpt #: 137 total cpu time spent up to now is 12.5 secs Computing kpt #: 138 total cpu time spent up to now is 12.6 secs Computing kpt #: 139 total cpu time spent up to now is 12.6 secs Computing kpt #: 140 total cpu time spent up to now is 12.7 secs Computing kpt #: 141 total cpu time spent up to now is 12.8 secs Computing kpt #: 142 total cpu time spent up to now is 12.9 secs Computing kpt #: 143 total cpu time spent up to now is 13.0 secs Computing kpt #: 144 total cpu time spent up to now is 13.1 secs Computing kpt #: 145 total cpu time spent up to now is 13.2 secs Computing kpt #: 146 total cpu time spent up to now is 13.3 secs Computing kpt #: 147 total cpu time spent up to now is 13.4 secs Computing kpt #: 148 total cpu time spent up to now is 13.5 secs Computing kpt #: 149 total cpu time spent up to now is 13.6 secs Computing kpt #: 150 total cpu time spent up to now is 13.6 secs Computing kpt #: 151 total cpu time spent up to now is 13.7 secs Computing kpt #: 152 total cpu time spent up to now is 13.8 secs Computing kpt #: 153 total cpu time spent up to now is 13.9 secs Computing kpt #: 154 total cpu time spent up to now is 14.0 secs Computing kpt #: 155 total cpu time spent up to now is 14.1 secs Computing kpt #: 156 total cpu time spent up to now is 14.2 secs Computing kpt #: 157 total cpu time spent up to now is 14.3 secs Computing kpt #: 158 total cpu time spent up to now is 14.4 secs Computing kpt #: 159 total cpu time spent up to now is 14.5 secs Computing kpt #: 160 total cpu time spent up to now is 14.6 secs Computing kpt #: 161 total cpu time spent up to now is 14.7 secs Computing kpt #: 162 total cpu time spent up to now is 14.8 secs Computing kpt #: 163 total cpu time spent up to now is 14.9 secs Computing kpt #: 164 total cpu time spent up to now is 14.9 secs Computing kpt #: 165 total cpu time spent up to now is 15.0 secs Computing kpt #: 166 total cpu time spent up to now is 15.1 secs Computing kpt #: 167 total cpu time spent up to now is 15.2 secs Computing kpt #: 168 total cpu time spent up to now is 15.3 secs Computing kpt #: 169 total cpu time spent up to now is 15.4 secs Computing kpt #: 170 total cpu time spent up to now is 15.5 secs Computing kpt #: 171 total cpu time spent up to now is 15.6 secs Computing kpt #: 172 total cpu time spent up to now is 15.7 secs Computing kpt #: 173 total cpu time spent up to now is 15.8 secs Computing kpt #: 174 total cpu time spent up to now is 15.8 secs Computing kpt #: 175 total cpu time spent up to now is 15.9 secs Computing kpt #: 176 total cpu time spent up to now is 16.0 secs Computing kpt #: 177 total cpu time spent up to now is 16.1 secs Computing kpt #: 178 total cpu time spent up to now is 16.2 secs Computing kpt #: 179 total cpu time spent up to now is 16.2 secs Computing kpt #: 180 total cpu time spent up to now is 16.3 secs Computing kpt #: 181 total cpu time spent up to now is 16.4 secs Computing kpt #: 182 total cpu time spent up to now is 16.5 secs Computing kpt #: 183 total cpu time spent up to now is 16.5 secs Computing kpt #: 184 total cpu time spent up to now is 16.6 secs Computing kpt #: 185 total cpu time spent up to now is 16.7 secs Computing kpt #: 186 total cpu time spent up to now is 16.7 secs Computing kpt #: 187 total cpu time spent up to now is 16.8 secs Computing kpt #: 188 total cpu time spent up to now is 16.9 secs Computing kpt #: 189 total cpu time spent up to now is 17.0 secs Computing kpt #: 190 total cpu time spent up to now is 17.0 secs Computing kpt #: 191 total cpu time spent up to now is 17.1 secs Computing kpt #: 192 total cpu time spent up to now is 17.2 secs Computing kpt #: 193 total cpu time spent up to now is 17.2 secs Computing kpt #: 194 total cpu time spent up to now is 17.3 secs Computing kpt #: 195 total cpu time spent up to now is 17.4 secs Computing kpt #: 196 total cpu time spent up to now is 17.5 secs Computing kpt #: 197 total cpu time spent up to now is 17.5 secs Computing kpt #: 198 total cpu time spent up to now is 17.6 secs Computing kpt #: 199 total cpu time spent up to now is 17.7 secs Computing kpt #: 200 total cpu time spent up to now is 17.7 secs Computing kpt #: 201 total cpu time spent up to now is 17.8 secs Computing kpt #: 202 total cpu time spent up to now is 17.9 secs Computing kpt #: 203 total cpu time spent up to now is 17.9 secs Computing kpt #: 204 total cpu time spent up to now is 18.0 secs Computing kpt #: 205 total cpu time spent up to now is 18.1 secs Computing kpt #: 206 total cpu time spent up to now is 18.1 secs Computing kpt #: 207 total cpu time spent up to now is 18.2 secs Computing kpt #: 208 total cpu time spent up to now is 18.3 secs Computing kpt #: 209 total cpu time spent up to now is 18.3 secs Computing kpt #: 210 total cpu time spent up to now is 18.4 secs Computing kpt #: 211 total cpu time spent up to now is 18.5 secs Computing kpt #: 212 total cpu time spent up to now is 18.5 secs Computing kpt #: 213 total cpu time spent up to now is 18.6 secs Computing kpt #: 214 total cpu time spent up to now is 18.7 secs Computing kpt #: 215 total cpu time spent up to now is 18.7 secs Computing kpt #: 216 total cpu time spent up to now is 18.8 secs Computing kpt #: 217 total cpu time spent up to now is 18.8 secs Computing kpt #: 218 total cpu time spent up to now is 18.9 secs Computing kpt #: 219 total cpu time spent up to now is 19.0 secs Computing kpt #: 220 total cpu time spent up to now is 19.0 secs Computing kpt #: 221 total cpu time spent up to now is 19.1 secs Computing kpt #: 222 total cpu time spent up to now is 19.2 secs Computing kpt #: 223 total cpu time spent up to now is 19.2 secs Computing kpt #: 224 total cpu time spent up to now is 19.3 secs Computing kpt #: 225 total cpu time spent up to now is 19.4 secs Computing kpt #: 226 total cpu time spent up to now is 19.4 secs Computing kpt #: 227 total cpu time spent up to now is 19.5 secs Computing kpt #: 228 total cpu time spent up to now is 19.6 secs Computing kpt #: 229 total cpu time spent up to now is 19.6 secs Computing kpt #: 230 total cpu time spent up to now is 19.7 secs Computing kpt #: 231 total cpu time spent up to now is 19.8 secs Computing kpt #: 232 total cpu time spent up to now is 19.8 secs Computing kpt #: 233 total cpu time spent up to now is 19.9 secs Computing kpt #: 234 total cpu time spent up to now is 20.0 secs Computing kpt #: 235 total cpu time spent up to now is 20.0 secs Computing kpt #: 236 total cpu time spent up to now is 20.1 secs Computing kpt #: 237 total cpu time spent up to now is 20.2 secs Computing kpt #: 238 total cpu time spent up to now is 20.2 secs Computing kpt #: 239 total cpu time spent up to now is 20.3 secs Computing kpt #: 240 total cpu time spent up to now is 20.4 secs Computing kpt #: 241 total cpu time spent up to now is 20.4 secs Computing kpt #: 242 total cpu time spent up to now is 20.5 secs Computing kpt #: 243 total cpu time spent up to now is 20.6 secs Computing kpt #: 244 total cpu time spent up to now is 20.7 secs Computing kpt #: 245 total cpu time spent up to now is 20.7 secs Computing kpt #: 246 total cpu time spent up to now is 20.8 secs Computing kpt #: 247 total cpu time spent up to now is 20.9 secs Computing kpt #: 248 total cpu time spent up to now is 21.0 secs Computing kpt #: 249 total cpu time spent up to now is 21.0 secs Computing kpt #: 250 total cpu time spent up to now is 21.1 secs Computing kpt #: 251 total cpu time spent up to now is 21.2 secs Computing kpt #: 252 total cpu time spent up to now is 21.3 secs Computing kpt #: 253 total cpu time spent up to now is 21.3 secs Computing kpt #: 254 total cpu time spent up to now is 21.4 secs Computing kpt #: 255 total cpu time spent up to now is 21.5 secs Computing kpt #: 256 total cpu time spent up to now is 21.6 secs Computing kpt #: 257 total cpu time spent up to now is 21.7 secs Computing kpt #: 258 total cpu time spent up to now is 21.7 secs Computing kpt #: 259 total cpu time spent up to now is 21.8 secs Computing kpt #: 260 total cpu time spent up to now is 21.9 secs Computing kpt #: 261 total cpu time spent up to now is 22.0 secs Computing kpt #: 262 total cpu time spent up to now is 22.1 secs Computing kpt #: 263 total cpu time spent up to now is 22.1 secs Computing kpt #: 264 total cpu time spent up to now is 22.2 secs Computing kpt #: 265 total cpu time spent up to now is 22.3 secs Computing kpt #: 266 total cpu time spent up to now is 22.4 secs Computing kpt #: 267 total cpu time spent up to now is 22.5 secs Computing kpt #: 268 total cpu time spent up to now is 22.5 secs Computing kpt #: 269 total cpu time spent up to now is 22.6 secs Computing kpt #: 270 total cpu time spent up to now is 22.7 secs Computing kpt #: 271 total cpu time spent up to now is 22.8 secs Computing kpt #: 272 total cpu time spent up to now is 22.9 secs Computing kpt #: 273 total cpu time spent up to now is 22.9 secs Computing kpt #: 274 total cpu time spent up to now is 23.0 secs Computing kpt #: 275 total cpu time spent up to now is 23.1 secs Computing kpt #: 276 total cpu time spent up to now is 23.2 secs Computing kpt #: 277 total cpu time spent up to now is 23.3 secs Computing kpt #: 278 total cpu time spent up to now is 23.3 secs Computing kpt #: 279 total cpu time spent up to now is 23.4 secs Computing kpt #: 280 total cpu time spent up to now is 23.5 secs Computing kpt #: 281 total cpu time spent up to now is 23.6 secs Computing kpt #: 282 total cpu time spent up to now is 23.7 secs Computing kpt #: 283 total cpu time spent up to now is 23.7 secs Computing kpt #: 284 total cpu time spent up to now is 23.8 secs Computing kpt #: 285 total cpu time spent up to now is 23.9 secs Computing kpt #: 286 total cpu time spent up to now is 24.0 secs Computing kpt #: 287 total cpu time spent up to now is 24.1 secs Computing kpt #: 288 total cpu time spent up to now is 24.1 secs Computing kpt #: 289 total cpu time spent up to now is 24.2 secs Computing kpt #: 290 total cpu time spent up to now is 24.3 secs Computing kpt #: 291 total cpu time spent up to now is 24.4 secs Computing kpt #: 292 total cpu time spent up to now is 24.4 secs Computing kpt #: 293 total cpu time spent up to now is 24.5 secs Computing kpt #: 294 total cpu time spent up to now is 24.6 secs Computing kpt #: 295 total cpu time spent up to now is 24.7 secs Computing kpt #: 296 total cpu time spent up to now is 24.8 secs Computing kpt #: 297 total cpu time spent up to now is 24.8 secs Computing kpt #: 298 total cpu time spent up to now is 24.9 secs Computing kpt #: 299 total cpu time spent up to now is 25.0 secs Computing kpt #: 300 total cpu time spent up to now is 25.1 secs Computing kpt #: 301 total cpu time spent up to now is 25.1 secs Computing kpt #: 302 total cpu time spent up to now is 25.2 secs Computing kpt #: 303 total cpu time spent up to now is 25.3 secs Computing kpt #: 304 total cpu time spent up to now is 25.4 secs Computing kpt #: 305 total cpu time spent up to now is 25.5 secs Computing kpt #: 306 total cpu time spent up to now is 25.6 secs Computing kpt #: 307 total cpu time spent up to now is 25.6 secs Computing kpt #: 308 total cpu time spent up to now is 25.7 secs Computing kpt #: 309 total cpu time spent up to now is 25.8 secs Computing kpt #: 310 total cpu time spent up to now is 25.9 secs Computing kpt #: 311 total cpu time spent up to now is 26.0 secs Computing kpt #: 312 total cpu time spent up to now is 26.1 secs Computing kpt #: 313 total cpu time spent up to now is 26.2 secs Computing kpt #: 314 total cpu time spent up to now is 26.2 secs Computing kpt #: 315 total cpu time spent up to now is 26.3 secs Computing kpt #: 316 total cpu time spent up to now is 26.4 secs Computing kpt #: 317 total cpu time spent up to now is 26.5 secs Computing kpt #: 318 total cpu time spent up to now is 26.6 secs Computing kpt #: 319 total cpu time spent up to now is 26.7 secs Computing kpt #: 320 total cpu time spent up to now is 26.7 secs Computing kpt #: 321 total cpu time spent up to now is 26.8 secs Computing kpt #: 322 total cpu time spent up to now is 26.9 secs Computing kpt #: 323 total cpu time spent up to now is 27.0 secs Computing kpt #: 324 total cpu time spent up to now is 27.1 secs Computing kpt #: 325 total cpu time spent up to now is 27.2 secs Computing kpt #: 326 total cpu time spent up to now is 27.2 secs Computing kpt #: 327 total cpu time spent up to now is 27.3 secs Computing kpt #: 328 total cpu time spent up to now is 27.4 secs Computing kpt #: 329 total cpu time spent up to now is 27.5 secs Computing kpt #: 330 total cpu time spent up to now is 27.6 secs Computing kpt #: 331 total cpu time spent up to now is 27.6 secs Computing kpt #: 332 total cpu time spent up to now is 27.8 secs Computing kpt #: 333 total cpu time spent up to now is 27.9 secs Computing kpt #: 334 total cpu time spent up to now is 28.0 secs Computing kpt #: 335 total cpu time spent up to now is 28.1 secs Computing kpt #: 336 total cpu time spent up to now is 28.2 secs Computing kpt #: 337 total cpu time spent up to now is 28.3 secs Computing kpt #: 338 total cpu time spent up to now is 28.4 secs Computing kpt #: 339 total cpu time spent up to now is 28.5 secs Computing kpt #: 340 total cpu time spent up to now is 28.6 secs Computing kpt #: 341 total cpu time spent up to now is 28.7 secs Computing kpt #: 342 total cpu time spent up to now is 28.8 secs Computing kpt #: 343 total cpu time spent up to now is 28.9 secs Computing kpt #: 344 total cpu time spent up to now is 29.0 secs Computing kpt #: 345 total cpu time spent up to now is 29.0 secs Computing kpt #: 346 total cpu time spent up to now is 29.1 secs Computing kpt #: 347 total cpu time spent up to now is 29.2 secs Computing kpt #: 348 total cpu time spent up to now is 29.3 secs Computing kpt #: 349 total cpu time spent up to now is 29.3 secs Computing kpt #: 350 total cpu time spent up to now is 29.4 secs Computing kpt #: 351 total cpu time spent up to now is 29.5 secs Computing kpt #: 352 total cpu time spent up to now is 29.6 secs Computing kpt #: 353 total cpu time spent up to now is 29.6 secs Computing kpt #: 354 total cpu time spent up to now is 29.7 secs Computing kpt #: 355 total cpu time spent up to now is 29.8 secs Computing kpt #: 356 total cpu time spent up to now is 29.8 secs Computing kpt #: 357 total cpu time spent up to now is 29.9 secs Computing kpt #: 358 total cpu time spent up to now is 30.0 secs Computing kpt #: 359 total cpu time spent up to now is 30.1 secs Computing kpt #: 360 total cpu time spent up to now is 30.1 secs Computing kpt #: 361 total cpu time spent up to now is 30.2 secs Computing kpt #: 362 total cpu time spent up to now is 30.3 secs Computing kpt #: 363 total cpu time spent up to now is 30.4 secs Computing kpt #: 364 total cpu time spent up to now is 30.4 secs Computing kpt #: 365 total cpu time spent up to now is 30.5 secs Computing kpt #: 366 total cpu time spent up to now is 30.6 secs Computing kpt #: 367 total cpu time spent up to now is 30.7 secs Computing kpt #: 368 total cpu time spent up to now is 30.8 secs Computing kpt #: 369 total cpu time spent up to now is 30.9 secs Computing kpt #: 370 total cpu time spent up to now is 31.0 secs Computing kpt #: 371 total cpu time spent up to now is 31.0 secs Computing kpt #: 372 total cpu time spent up to now is 31.1 secs Computing kpt #: 373 total cpu time spent up to now is 31.2 secs Computing kpt #: 374 total cpu time spent up to now is 31.3 secs Computing kpt #: 375 total cpu time spent up to now is 31.4 secs Computing kpt #: 376 total cpu time spent up to now is 31.5 secs Computing kpt #: 377 total cpu time spent up to now is 31.6 secs Computing kpt #: 378 total cpu time spent up to now is 31.7 secs Computing kpt #: 379 total cpu time spent up to now is 31.8 secs Computing kpt #: 380 total cpu time spent up to now is 31.8 secs Computing kpt #: 381 total cpu time spent up to now is 31.9 secs Computing kpt #: 382 total cpu time spent up to now is 32.0 secs Computing kpt #: 383 total cpu time spent up to now is 32.1 secs Computing kpt #: 384 total cpu time spent up to now is 32.1 secs Computing kpt #: 385 total cpu time spent up to now is 32.2 secs Computing kpt #: 386 total cpu time spent up to now is 32.3 secs Computing kpt #: 387 total cpu time spent up to now is 32.4 secs Computing kpt #: 388 total cpu time spent up to now is 32.4 secs Computing kpt #: 389 total cpu time spent up to now is 32.5 secs Computing kpt #: 390 total cpu time spent up to now is 32.6 secs Computing kpt #: 391 total cpu time spent up to now is 32.7 secs Computing kpt #: 392 total cpu time spent up to now is 32.7 secs Computing kpt #: 393 total cpu time spent up to now is 32.8 secs Computing kpt #: 394 total cpu time spent up to now is 32.9 secs Computing kpt #: 395 total cpu time spent up to now is 33.0 secs Computing kpt #: 396 total cpu time spent up to now is 33.1 secs Computing kpt #: 397 total cpu time spent up to now is 33.1 secs Computing kpt #: 398 total cpu time spent up to now is 33.2 secs Computing kpt #: 399 total cpu time spent up to now is 33.3 secs Computing kpt #: 400 total cpu time spent up to now is 33.4 secs Computing kpt #: 401 total cpu time spent up to now is 33.4 secs Computing kpt #: 402 total cpu time spent up to now is 33.5 secs Computing kpt #: 403 total cpu time spent up to now is 33.6 secs Computing kpt #: 404 total cpu time spent up to now is 33.7 secs Computing kpt #: 405 total cpu time spent up to now is 33.7 secs Computing kpt #: 406 total cpu time spent up to now is 33.8 secs Computing kpt #: 407 total cpu time spent up to now is 33.9 secs Computing kpt #: 408 total cpu time spent up to now is 34.0 secs Computing kpt #: 409 total cpu time spent up to now is 34.1 secs Computing kpt #: 410 total cpu time spent up to now is 34.1 secs Computing kpt #: 411 total cpu time spent up to now is 34.2 secs Computing kpt #: 412 total cpu time spent up to now is 34.3 secs Computing kpt #: 413 total cpu time spent up to now is 34.4 secs Computing kpt #: 414 total cpu time spent up to now is 34.4 secs Computing kpt #: 415 total cpu time spent up to now is 34.5 secs Computing kpt #: 416 total cpu time spent up to now is 34.6 secs Computing kpt #: 417 total cpu time spent up to now is 34.7 secs Computing kpt #: 418 total cpu time spent up to now is 34.7 secs Computing kpt #: 419 total cpu time spent up to now is 34.8 secs Computing kpt #: 420 total cpu time spent up to now is 34.9 secs Computing kpt #: 421 total cpu time spent up to now is 35.0 secs Computing kpt #: 422 total cpu time spent up to now is 35.0 secs Computing kpt #: 423 total cpu time spent up to now is 35.1 secs Computing kpt #: 424 total cpu time spent up to now is 35.2 secs Computing kpt #: 425 total cpu time spent up to now is 35.3 secs Computing kpt #: 426 total cpu time spent up to now is 35.3 secs Computing kpt #: 427 total cpu time spent up to now is 35.4 secs Computing kpt #: 428 total cpu time spent up to now is 35.5 secs Computing kpt #: 429 total cpu time spent up to now is 35.6 secs Computing kpt #: 430 total cpu time spent up to now is 35.7 secs Computing kpt #: 431 total cpu time spent up to now is 35.7 secs Computing kpt #: 432 total cpu time spent up to now is 35.8 secs Computing kpt #: 433 total cpu time spent up to now is 35.9 secs Computing kpt #: 434 total cpu time spent up to now is 36.0 secs Computing kpt #: 435 total cpu time spent up to now is 36.1 secs Computing kpt #: 436 total cpu time spent up to now is 36.1 secs Computing kpt #: 437 total cpu time spent up to now is 36.2 secs Computing kpt #: 438 total cpu time spent up to now is 36.3 secs Computing kpt #: 439 total cpu time spent up to now is 36.4 secs Computing kpt #: 440 total cpu time spent up to now is 36.5 secs Computing kpt #: 441 total cpu time spent up to now is 36.6 secs Computing kpt #: 442 total cpu time spent up to now is 36.6 secs Computing kpt #: 443 total cpu time spent up to now is 36.7 secs Computing kpt #: 444 total cpu time spent up to now is 36.8 secs Computing kpt #: 445 total cpu time spent up to now is 36.9 secs Computing kpt #: 446 total cpu time spent up to now is 37.0 secs Computing kpt #: 447 total cpu time spent up to now is 37.1 secs Computing kpt #: 448 total cpu time spent up to now is 37.1 secs Computing kpt #: 449 total cpu time spent up to now is 37.2 secs Computing kpt #: 450 total cpu time spent up to now is 37.3 secs Computing kpt #: 451 total cpu time spent up to now is 37.4 secs Computing kpt #: 452 total cpu time spent up to now is 37.5 secs Computing kpt #: 453 total cpu time spent up to now is 37.6 secs Computing kpt #: 454 total cpu time spent up to now is 37.6 secs Computing kpt #: 455 total cpu time spent up to now is 37.7 secs Computing kpt #: 456 total cpu time spent up to now is 37.8 secs Computing kpt #: 457 total cpu time spent up to now is 37.8 secs Computing kpt #: 458 total cpu time spent up to now is 37.9 secs Computing kpt #: 459 total cpu time spent up to now is 38.0 secs Computing kpt #: 460 total cpu time spent up to now is 38.1 secs Computing kpt #: 461 total cpu time spent up to now is 38.1 secs Computing kpt #: 462 total cpu time spent up to now is 38.2 secs Computing kpt #: 463 total cpu time spent up to now is 38.3 secs Computing kpt #: 464 total cpu time spent up to now is 38.4 secs Computing kpt #: 465 total cpu time spent up to now is 38.4 secs Computing kpt #: 466 total cpu time spent up to now is 38.5 secs Computing kpt #: 467 total cpu time spent up to now is 38.6 secs Computing kpt #: 468 total cpu time spent up to now is 38.7 secs Computing kpt #: 469 total cpu time spent up to now is 38.8 secs Computing kpt #: 470 total cpu time spent up to now is 38.8 secs Computing kpt #: 471 total cpu time spent up to now is 38.9 secs Computing kpt #: 472 total cpu time spent up to now is 39.0 secs Computing kpt #: 473 total cpu time spent up to now is 39.0 secs Computing kpt #: 474 total cpu time spent up to now is 39.1 secs Computing kpt #: 475 total cpu time spent up to now is 39.2 secs Computing kpt #: 476 total cpu time spent up to now is 39.2 secs Computing kpt #: 477 total cpu time spent up to now is 39.3 secs Computing kpt #: 478 total cpu time spent up to now is 39.4 secs Computing kpt #: 479 total cpu time spent up to now is 39.4 secs Computing kpt #: 480 total cpu time spent up to now is 39.5 secs ethr = 8.33E-08, avg # of iterations = 12.1 total cpu time spent up to now is 39.5 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1687 PWs) bands (ev): -89.7132 -89.7132 -89.6771 -89.6771 -5.0466 -5.0466 9.9612 9.9612 9.9702 9.9702 9.9702 9.9702 14.1056 14.1056 14.1078 14.1078 14.1078 14.1078 16.7333 16.7333 k = 0.0068-0.0040 0.0056 ( 1687 PWs) bands (ev): -89.7132 -89.7132 -89.6771 -89.6771 -5.0456 -5.0456 9.9561 9.9561 9.9645 9.9645 9.9660 9.9660 14.1076 14.1076 14.1133 14.1133 14.1145 14.1145 16.7356 16.7356 k = 0.0137-0.0079 0.0112 ( 1687 PWs) bands (ev): -89.7132 -89.7132 -89.6771 -89.6771 -5.0426 -5.0426 9.9400 9.9400 9.9474 9.9474 9.9542 9.9542 14.1098 14.1098 14.1332 14.1332 14.1346 14.1346 16.7424 16.7424 k = 0.0205-0.0119 0.0168 ( 1687 PWs) bands (ev): -89.7132 -89.7132 -89.6772 -89.6772 -5.0376 -5.0376 9.9126 9.9126 9.9193 9.9193 9.9357 9.9357 14.1133 14.1133 14.1662 14.1662 14.1675 14.1675 16.7536 16.7536 k = 0.0274-0.0158 0.0224 ( 1687 PWs) bands (ev): -89.7131 -89.7131 -89.6772 -89.6772 -5.0306 -5.0306 9.8744 9.8744 9.8807 9.8807 9.9105 9.9105 14.1182 14.1182 14.2116 14.2116 14.2129 14.2129 16.7686 16.7686 k = 0.0342-0.0198 0.0280 ( 1683 PWs) bands (ev): -89.7131 -89.7131 -89.6773 -89.6773 -5.0216 -5.0216 9.8263 9.8263 9.8323 9.8323 9.8786 9.8786 14.1245 14.1245 14.2688 14.2688 14.2699 14.2699 16.7871 16.7871 k = 0.0411-0.0237 0.0336 ( 1687 PWs) bands (ev): -89.7130 -89.7130 -89.6773 -89.6773 -5.0106 -5.0106 9.7693 9.7693 9.7751 9.7751 9.8402 9.8402 14.1322 14.1322 14.3368 14.3368 14.3378 14.3378 16.8083 16.8083 k = 0.0479-0.0277 0.0391 ( 1691 PWs) bands (ev): -89.7129 -89.7129 -89.6774 -89.6774 -4.9977 -4.9977 9.7042 9.7042 9.7098 9.7098 9.7954 9.7954 14.1412 14.1412 14.4148 14.4148 14.4157 14.4157 16.8313 16.8313 k = 0.0548-0.0316 0.0447 ( 1691 PWs) bands (ev): -89.7129 -89.7129 -89.6775 -89.6775 -4.9827 -4.9827 9.6319 9.6319 9.6374 9.6374 9.7446 9.7446 14.1515 14.1515 14.5019 14.5019 14.5026 14.5026 16.8553 16.8553 k = 0.0616-0.0356 0.0503 ( 1687 PWs) bands (ev): -89.7128 -89.7128 -89.6776 -89.6776 -4.9658 -4.9658 9.5534 9.5534 9.5587 9.5587 9.6880 9.6880 14.1632 14.1632 14.5971 14.5971 14.5976 14.5976 16.8788 16.8788 k = 0.0685-0.0395 0.0559 ( 1695 PWs) bands (ev): -89.7127 -89.7127 -89.6777 -89.6777 -4.9469 -4.9469 9.4694 9.4694 9.4745 9.4745 9.6258 9.6258 14.1763 14.1763 14.6996 14.6996 14.7000 14.7000 16.9006 16.9006 k = 0.0753-0.0435 0.0615 ( 1695 PWs) bands (ev): -89.7125 -89.7125 -89.6778 -89.6778 -4.9260 -4.9260 9.3808 9.3808 9.3858 9.3858 9.5584 9.5584 14.1906 14.1906 14.8086 14.8086 14.8088 14.8088 16.9191 16.9191 k = 0.0822-0.0475 0.0671 ( 1695 PWs) bands (ev): -89.7124 -89.7124 -89.6779 -89.6779 -4.9032 -4.9032 9.2883 9.2883 9.2931 9.2931 9.4861 9.4861 14.2062 14.2062 14.9233 14.9233 14.9234 14.9234 16.9324 16.9324 k = 0.0890-0.0514 0.0727 ( 1695 PWs) bands (ev): -89.7123 -89.7123 -89.6780 -89.6780 -4.8784 -4.8784 9.1925 9.1925 9.1972 9.1972 9.4092 9.4092 14.2230 14.2230 15.0430 15.0430 15.0431 15.0431 16.9387 16.9387 k = 0.0959-0.0554 0.0783 ( 1695 PWs) bands (ev): -89.7121 -89.7121 -89.6782 -89.6782 -4.8516 -4.8516 9.0940 9.0940 9.0986 9.0986 9.3281 9.3281 14.2411 14.2411 15.1671 15.1671 15.1674 15.1674 16.9358 16.9358 k = 0.1027-0.0593 0.0839 ( 1695 PWs) bands (ev): -89.7120 -89.7120 -89.6783 -89.6783 -4.8229 -4.8229 8.9935 8.9935 8.9979 8.9979 9.2429 9.2429 14.2604 14.2604 15.2952 15.2952 15.2955 15.2955 16.9218 16.9218 k = 0.1096-0.0633 0.0895 ( 1695 PWs) bands (ev): -89.7118 -89.7118 -89.6785 -89.6785 -4.7923 -4.7923 8.8912 8.8912 8.8955 8.8955 9.1539 9.1539 14.2808 14.2808 15.4266 15.4266 15.4271 15.4271 16.8948 16.8948 k = 0.1164-0.0672 0.0951 ( 1703 PWs) bands (ev): -89.7116 -89.7116 -89.6786 -89.6786 -4.7598 -4.7598 8.7877 8.7877 8.7919 8.7919 9.0615 9.0615 14.3024 14.3024 15.5610 15.5610 15.5617 15.5617 16.8532 16.8532 k = 0.1233-0.0712 0.1007 ( 1703 PWs) bands (ev): -89.7115 -89.7115 -89.6788 -89.6788 -4.7253 -4.7253 8.6833 8.6833 8.6874 8.6874 8.9658 8.9658 14.3251 14.3251 15.6981 15.6981 15.6989 15.6989 16.7959 16.7959 k = 0.1301-0.0751 0.1063 ( 1703 PWs) bands (ev): -89.7113 -89.7113 -89.6790 -89.6790 -4.6889 -4.6889 8.5784 8.5784 8.5824 8.5824 8.8672 8.8672 14.3488 14.3488 15.8374 15.8374 15.8384 15.8384 16.7226 16.7226 k = 0.1370-0.0791 0.1118 ( 1699 PWs) bands (ev): -89.7111 -89.7111 -89.6792 -89.6792 -4.6506 -4.6506 8.4732 8.4732 8.4771 8.4771 8.7657 8.7657 14.3736 14.3736 15.9787 15.9787 15.9798 15.9798 16.6334 16.6334 k = 0.1438-0.0830 0.1174 ( 1708 PWs) bands (ev): -89.7109 -89.7109 -89.6794 -89.6794 -4.6104 -4.6104 8.3679 8.3679 8.3718 8.3718 8.6617 8.6617 14.3994 14.3994 16.1217 16.1217 16.1229 16.1229 16.5291 16.5291 k = 0.1507-0.0870 0.1230 ( 1708 PWs) bands (ev): -89.7106 -89.7106 -89.6796 -89.6796 -4.5684 -4.5684 8.2630 8.2630 8.2667 8.2667 8.5552 8.5552 14.4261 14.4261 16.2661 16.2661 16.2674 16.2674 16.4111 16.4111 k = 0.1575-0.0910 0.1286 ( 1708 PWs) bands (ev): -89.7104 -89.7104 -89.6798 -89.6798 -4.5245 -4.5245 8.1584 8.1584 8.1621 8.1621 8.4466 8.4466 14.4537 14.4537 16.2811 16.2811 16.4118 16.4118 16.4133 16.4133 k = 0.1644-0.0949 0.1342 ( 1708 PWs) bands (ev): -89.7102 -89.7102 -89.6800 -89.6800 -4.4788 -4.4788 8.0545 8.0545 8.0581 8.0581 8.3358 8.3358 14.4822 14.4822 16.1409 16.1409 16.5586 16.5586 16.5602 16.5602 k = 0.1712-0.0989 0.1398 ( 1700 PWs) bands (ev): -89.7099 -89.7099 -89.6802 -89.6802 -4.4313 -4.4313 7.9514 7.9514 7.9549 7.9549 8.2231 8.2231 14.5115 14.5115 15.9922 15.9922 16.7063 16.7063 16.7080 16.7080 k = 0.1781-0.1028 0.1454 ( 1688 PWs) bands (ev): -89.7097 -89.7097 -89.6804 -89.6804 -4.3819 -4.3819 7.8492 7.8492 7.8526 7.8526 8.1086 8.1086 14.5416 14.5416 15.8369 15.8369 16.8548 16.8548 16.8566 16.8566 k = 0.1849-0.1068 0.1510 ( 1688 PWs) bands (ev): -89.7095 -89.7095 -89.6806 -89.6806 -4.3308 -4.3308 7.7480 7.7480 7.7514 7.7514 7.9925 7.9925 14.5724 14.5724 15.6765 15.6765 17.0040 17.0040 17.0059 17.0059 k = 0.1918-0.1107 0.1566 ( 1688 PWs) bands (ev): -89.7092 -89.7092 -89.6809 -89.6809 -4.2779 -4.2779 7.6481 7.6481 7.6514 7.6514 7.8747 7.8747 14.6038 14.6038 15.5124 15.5124 17.1537 17.1537 17.1557 17.1557 k = 0.1986-0.1147 0.1622 ( 1688 PWs) bands (ev): -89.7090 -89.7090 -89.6811 -89.6811 -4.2233 -4.2233 7.5495 7.5495 7.5527 7.5527 7.7556 7.7556 14.6359 14.6359 15.3458 15.3458 17.3039 17.3039 17.3060 17.3060 k = 0.2055-0.1186 0.1678 ( 1688 PWs) bands (ev): -89.7087 -89.7087 -89.6813 -89.6813 -4.1670 -4.1670 7.4522 7.4522 7.4554 7.4554 7.6350 7.6350 14.6685 14.6685 15.1778 15.1778 17.4545 17.4545 17.4567 17.4567 k = 0.2123-0.1226 0.1734 ( 1688 PWs) bands (ev): -89.7084 -89.7084 -89.6816 -89.6816 -4.1090 -4.1090 7.3564 7.3564 7.3596 7.3596 7.5132 7.5132 14.7016 14.7016 15.0094 15.0094 17.6055 17.6055 17.6078 17.6078 k = 0.2192-0.1265 0.1790 ( 1696 PWs) bands (ev): -89.7082 -89.7082 -89.6818 -89.6818 -4.0493 -4.0493 7.2622 7.2622 7.2654 7.2654 7.3903 7.3903 14.7351 14.7351 14.8412 14.8412 17.7567 17.7567 17.7591 17.7591 k = 0.2260-0.1305 0.1846 ( 1700 PWs) bands (ev): -89.7079 -89.7079 -89.6821 -89.6821 -3.9881 -3.9881 7.1697 7.1697 7.1728 7.1728 7.2662 7.2662 14.6740 14.6740 14.7691 14.7691 17.9082 17.9082 17.9107 17.9107 k = 0.2329-0.1345 0.1901 ( 1700 PWs) bands (ev): -89.7077 -89.7077 -89.6823 -89.6823 -3.9252 -3.9252 7.0788 7.0788 7.0819 7.0819 7.1412 7.1412 14.5084 14.5084 14.8033 14.8033 18.0600 18.0600 18.0626 18.0626 k = 0.2397-0.1384 0.1957 ( 1700 PWs) bands (ev): -89.7074 -89.7074 -89.6826 -89.6826 -3.8608 -3.8608 6.9896 6.9896 6.9928 6.9928 7.0154 7.0154 14.3448 14.3448 14.8378 14.8378 18.2119 18.2119 18.2146 18.2146 k = 0.2466-0.1424 0.2013 ( 1700 PWs) bands (ev): -89.7071 -89.7071 -89.6828 -89.6828 -3.7949 -3.7949 6.8880 6.8880 6.9030 6.9030 6.9055 6.9055 14.1836 14.1836 14.8725 14.8725 18.3640 18.3640 18.3668 18.3668 k = 0.2534-0.1463 0.2069 ( 1700 PWs) bands (ev): -89.7069 -89.7069 -89.6831 -89.6831 -3.7275 -3.7275 6.7608 6.7608 6.8174 6.8174 6.8201 6.8201 14.0253 14.0253 14.9073 14.9073 18.5163 18.5163 18.5191 18.5191 k = 0.2603-0.1503 0.2125 ( 1700 PWs) bands (ev): -89.7066 -89.7066 -89.6833 -89.6833 -3.6587 -3.6587 6.6328 6.6328 6.7339 6.7339 6.7367 6.7367 13.8701 13.8701 14.9422 14.9422 18.6687 18.6687 18.6716 18.6716 k = 0.2671-0.1542 0.2181 ( 1700 PWs) bands (ev): -89.7063 -89.7063 -89.6836 -89.6836 -3.5886 -3.5886 6.5041 6.5041 6.6525 6.6525 6.6552 6.6552 13.7182 13.7182 14.9772 14.9772 18.8212 18.8212 18.8243 18.8243 k = 0.2740-0.1582 0.2237 ( 1700 PWs) bands (ev): -89.7061 -89.7061 -89.6838 -89.6838 -3.5172 -3.5172 6.3750 6.3750 6.5731 6.5731 6.5758 6.5758 13.5700 13.5700 15.0120 15.0120 18.9739 18.9739 18.9770 18.9770 k = 0.2808-0.1621 0.2293 ( 1700 PWs) bands (ev): -89.7058 -89.7058 -89.6840 -89.6840 -3.4445 -3.4445 6.2455 6.2455 6.4958 6.4958 6.4984 6.4984 13.4255 13.4255 15.0467 15.0467 19.1267 19.1267 19.1299 19.1299 k = 0.2877-0.1661 0.2349 ( 1696 PWs) bands (ev): -89.7055 -89.7055 -89.6843 -89.6843 -3.3706 -3.3706 6.1159 6.1159 6.4205 6.4205 6.4232 6.4232 13.2850 13.2850 15.0813 15.0813 19.2797 19.2797 19.2829 19.2829 k = 0.2945-0.1700 0.2405 ( 1696 PWs) bands (ev): -89.7053 -89.7053 -89.6845 -89.6845 -3.2957 -3.2957 5.9861 5.9861 6.3474 6.3474 6.3500 6.3500 13.1486 13.1486 15.1155 15.1155 19.4327 19.4327 19.4361 19.4361 k = 0.3014-0.1740 0.2461 ( 1688 PWs) bands (ev): -89.7050 -89.7050 -89.6848 -89.6848 -3.2197 -3.2197 5.8563 5.8563 6.2765 6.2765 6.2791 6.2791 13.0165 13.0165 15.1495 15.1495 19.5859 19.5859 19.5893 19.5893 k = 0.3082-0.1780 0.2517 ( 1688 PWs) bands (ev): -89.7048 -89.7048 -89.6850 -89.6850 -3.1428 -3.1428 5.7267 5.7267 6.2077 6.2077 6.2103 6.2103 12.8886 12.8886 15.1831 15.1831 19.7391 19.7391 19.7426 19.7426 k = 0.3151-0.1819 0.2573 ( 1684 PWs) bands (ev): -89.7045 -89.7045 -89.6852 -89.6852 -3.0650 -3.0650 5.5975 5.5975 6.1412 6.1412 6.1437 6.1437 12.7651 12.7651 15.2162 15.2162 19.8924 19.8924 19.8960 19.8960 k = 0.3219-0.1859 0.2628 ( 1680 PWs) bands (ev): -89.7043 -89.7043 -89.6854 -89.6854 -2.9866 -2.9866 5.4687 5.4687 6.0769 6.0769 6.0794 6.0794 12.6461 12.6461 15.2488 15.2488 20.0457 20.0457 20.0493 20.0493 k = 0.3288-0.1898 0.2684 ( 1680 PWs) bands (ev): -89.7040 -89.7040 -89.6857 -89.6857 -2.9075 -2.9075 5.3405 5.3405 6.0148 6.0148 6.0174 6.0174 12.5316 12.5316 15.2808 15.2808 20.1990 20.1990 20.2027 20.2027 k = 0.3356-0.1938 0.2740 ( 1680 PWs) bands (ev): -89.7038 -89.7038 -89.6859 -89.6859 -2.8280 -2.8280 5.2132 5.2132 5.9551 5.9551 5.9576 5.9576 12.4216 12.4216 15.3122 15.3122 20.3522 20.3522 20.3560 20.3560 k = 0.3425-0.1977 0.2796 ( 1680 PWs) bands (ev): -89.7036 -89.7036 -89.6861 -89.6861 -2.7481 -2.7481 5.0869 5.0869 5.8976 5.8976 5.9001 5.9001 12.3162 12.3162 15.3428 15.3428 20.5053 20.5053 20.5092 20.5092 k = 0.3493-0.2017 0.2852 ( 1680 PWs) bands (ev): -89.7033 -89.7033 -89.6863 -89.6863 -2.6681 -2.6681 4.9618 4.9618 5.8425 5.8425 5.8450 5.8450 12.2154 12.2154 15.3726 15.3726 20.6583 20.6583 20.6622 20.6622 k = 0.3562-0.2056 0.2908 ( 1680 PWs) bands (ev): -89.7031 -89.7031 -89.6865 -89.6865 -2.5880 -2.5880 4.8382 4.8382 5.7897 5.7897 5.7922 5.7922 12.1192 12.1192 15.4016 15.4016 20.8109 20.8109 20.8149 20.8149 k = 0.3630-0.2096 0.2964 ( 1684 PWs) bands (ev): -89.7029 -89.7029 -89.6867 -89.6867 -2.5081 -2.5081 4.7163 4.7163 5.7393 5.7393 5.7418 5.7418 12.0276 12.0276 15.4297 15.4297 20.9631 20.9631 20.9672 20.9672 k = 0.3699-0.2135 0.3020 ( 1684 PWs) bands (ev): -89.7027 -89.7027 -89.6869 -89.6869 -2.4287 -2.4287 4.5965 4.5965 5.6913 5.6913 5.6937 5.6937 11.9407 11.9407 15.4569 15.4569 21.1148 21.1148 21.1190 21.1190 k = 0.3767-0.2175 0.3076 ( 1684 PWs) bands (ev): -89.7025 -89.7025 -89.6871 -89.6871 -2.3498 -2.3498 4.4789 4.4789 5.6456 5.6456 5.6480 5.6480 11.8583 11.8583 15.4830 15.4830 21.2658 21.2658 21.2701 21.2701 k = 0.3836-0.2214 0.3132 ( 1692 PWs) bands (ev): -89.7023 -89.7023 -89.6872 -89.6872 -2.2718 -2.2718 4.3639 4.3639 5.6024 5.6024 5.6048 5.6048 11.7806 11.7806 15.5081 15.5081 21.4159 21.4159 21.4202 21.4202 k = 0.3904-0.2254 0.3188 ( 1692 PWs) bands (ev): -89.7022 -89.7022 -89.6874 -89.6874 -2.1950 -2.1950 4.2518 4.2518 5.5615 5.5615 5.5639 5.5639 11.7074 11.7074 15.5320 15.5320 21.5648 21.5648 21.5693 21.5693 k = 0.3973-0.2294 0.3244 ( 1692 PWs) bands (ev): -89.7020 -89.7020 -89.6875 -89.6875 -2.1196 -2.1196 4.1430 4.1430 5.5231 5.5231 5.5255 5.5255 11.6388 11.6388 15.5548 15.5548 21.7123 21.7123 21.7168 21.7168 k = 0.4041-0.2333 0.3300 ( 1692 PWs) bands (ev): -89.7018 -89.7018 -89.6877 -89.6877 -2.0461 -2.0461 4.0379 4.0379 5.4871 5.4871 5.4895 5.4895 11.5748 11.5748 15.5763 15.5763 21.8580 21.8580 21.8626 21.8626 k = 0.4110-0.2373 0.3355 ( 1692 PWs) bands (ev): -89.7017 -89.7017 -89.6878 -89.6878 -1.9746 -1.9746 3.9368 3.9368 5.4536 5.4536 5.4559 5.4559 11.5153 11.5153 15.5966 15.5966 22.0014 22.0014 22.0061 22.0061 k = 0.4178-0.2412 0.3411 ( 1700 PWs) bands (ev): -89.7016 -89.7016 -89.6880 -89.6880 -1.9058 -1.9058 3.8403 3.8403 5.4225 5.4225 5.4248 5.4248 11.4603 11.4603 15.6155 15.6155 22.1421 22.1421 22.1469 22.1469 k = 0.4247-0.2452 0.3467 ( 1700 PWs) bands (ev): -89.7014 -89.7014 -89.6881 -89.6881 -1.8399 -1.8399 3.7488 3.7488 5.3939 5.3939 5.3962 5.3962 11.4098 11.4098 15.6331 15.6331 22.2794 22.2794 22.2843 22.2843 k = 0.4315-0.2491 0.3523 ( 1700 PWs) bands (ev): -89.7013 -89.7013 -89.6882 -89.6882 -1.7774 -1.7774 3.6627 3.6627 5.3677 5.3677 5.3700 5.3700 11.3638 11.3638 15.6493 15.6493 22.4125 22.4125 22.4176 22.4176 k = 0.4384-0.2531 0.3579 ( 1700 PWs) bands (ev): -89.7012 -89.7012 -89.6883 -89.6883 -1.7187 -1.7187 3.5827 3.5827 5.3440 5.3440 5.3463 5.3463 11.3222 11.3222 15.6640 15.6640 22.5406 22.5406 22.5457 22.5457 k = 0.4452-0.2570 0.3635 ( 1700 PWs) bands (ev): -89.7011 -89.7011 -89.6884 -89.6884 -1.6645 -1.6645 3.5091 3.5091 5.3228 5.3228 5.3251 5.3251 11.2850 11.2850 15.6773 15.6773 22.6624 22.6624 22.6677 22.6677 k = 0.4521-0.2610 0.3691 ( 1700 PWs) bands (ev): -89.7010 -89.7010 -89.6885 -89.6885 -1.6151 -1.6151 3.4426 3.4426 5.3041 5.3041 5.3064 5.3064 11.2523 11.2523 15.6891 15.6891 22.7767 22.7767 22.7821 22.7821 k = 0.4589-0.2649 0.3747 ( 1700 PWs) bands (ev): -89.7009 -89.7009 -89.6885 -89.6885 -1.5710 -1.5710 3.3837 3.3837 5.2878 5.2878 5.2901 5.2901 11.2240 11.2240 15.6994 15.6994 22.8819 22.8819 22.8874 22.8874 k = 0.4658-0.2689 0.3803 ( 1692 PWs) bands (ev): -89.7009 -89.7009 -89.6886 -89.6886 -1.5327 -1.5327 3.3328 3.3328 5.2741 5.2741 5.2764 5.2764 11.2000 11.2000 15.7082 15.7082 22.9762 22.9762 22.9818 22.9818 k = 0.4726-0.2729 0.3859 ( 1696 PWs) bands (ev): -89.7008 -89.7008 -89.6886 -89.6886 -1.5008 -1.5008 3.2905 3.2905 5.2628 5.2628 5.2651 5.2651 11.1804 11.1804 15.7154 15.7154 23.0575 23.0575 23.0632 23.0632 k = 0.4795-0.2768 0.3915 ( 1696 PWs) bands (ev): -89.7008 -89.7008 -89.6887 -89.6887 -1.4754 -1.4754 3.2571 3.2571 5.2541 5.2541 5.2564 5.2564 11.1652 11.1652 15.7210 15.7210 23.1237 23.1237 23.1295 23.1295 k = 0.4863-0.2808 0.3971 ( 1688 PWs) bands (ev): -89.7008 -89.7008 -89.6887 -89.6887 -1.4571 -1.4571 3.2329 3.2329 5.2478 5.2478 5.2501 5.2501 11.1544 11.1544 15.7250 15.7250 23.1728 23.1728 23.1787 23.1787 k = 0.4932-0.2847 0.4027 ( 1692 PWs) bands (ev): -89.7008 -89.7008 -89.6887 -89.6887 -1.4460 -1.4460 3.2183 3.2183 5.2441 5.2441 5.2464 5.2464 11.1479 11.1479 15.7274 15.7274 23.2031 23.2031 23.2090 23.2090 k = 0.5000-0.2887 0.4082 ( 1692 PWs) bands (ev): -89.7007 -89.7007 -89.6887 -89.6887 -1.4422 -1.4422 3.2135 3.2135 5.2428 5.2428 5.2451 5.2451 11.1457 11.1457 15.7282 15.7282 23.2133 23.2133 23.2193 23.2193 k = 0.5000-0.2887 0.4082 ( 1692 PWs) bands (ev): -89.7007 -89.7007 -89.6887 -89.6887 -1.4422 -1.4422 3.2135 3.2135 5.2428 5.2428 5.2451 5.2451 11.1457 11.1457 15.7282 15.7282 23.2133 23.2133 23.2193 23.2193 k = 0.5000-0.2809 0.4138 ( 1692 PWs) bands (ev): -89.7007 -89.7007 -89.6887 -89.6887 -1.4417 -1.4417 3.2142 3.2142 5.2400 5.2400 5.2432 5.2432 11.1520 11.1520 15.7315 15.7315 23.2081 23.2081 23.2182 23.2182 k = 0.5000-0.2731 0.4193 ( 1684 PWs) bands (ev): -89.7007 -89.7007 -89.6887 -89.6887 -1.4402 -1.4402 3.2162 3.2162 5.2298 5.2298 5.2390 5.2390 11.1708 11.1708 15.7411 15.7411 23.1871 23.1871 23.2203 23.2203 k = 0.5000-0.2653 0.4248 ( 1684 PWs) bands (ev): -89.7007 -89.7007 -89.6888 -89.6888 -1.4376 -1.4376 3.2197 3.2197 5.2124 5.2124 5.2326 5.2326 11.2020 11.2020 15.7572 15.7572 23.1514 23.1514 23.2248 23.2248 k = 0.5000-0.2575 0.4303 ( 1686 PWs) bands (ev): -89.7006 -89.7006 -89.6888 -89.6888 -1.4341 -1.4341 3.2246 3.2246 5.1885 5.1885 5.2236 5.2236 11.2452 11.2452 15.7797 15.7797 23.1015 23.1015 23.2313 23.2313 k = 0.5000-0.2497 0.4358 ( 1690 PWs) bands (ev): -89.7006 -89.7006 -89.6888 -89.6888 -1.4295 -1.4295 3.2308 3.2308 5.1583 5.1583 5.2123 5.2123 11.3002 11.3002 15.8085 15.8085 23.0380 23.0380 23.2397 23.2397 k = 0.5000-0.2419 0.4413 ( 1690 PWs) bands (ev): -89.7005 -89.7005 -89.6889 -89.6889 -1.4240 -1.4240 3.2384 3.2384 5.1223 5.1223 5.1985 5.1985 11.3665 11.3665 15.8437 15.8437 22.9614 22.9614 23.2499 23.2499 k = 0.5000-0.2341 0.4469 ( 1690 PWs) bands (ev): -89.7005 -89.7005 -89.6890 -89.6890 -1.4176 -1.4176 3.2474 3.2474 5.0810 5.0810 5.1823 5.1823 11.4436 11.4436 15.8851 15.8851 22.8721 22.8721 23.2620 23.2620 k = 0.5000-0.2263 0.4524 ( 1690 PWs) bands (ev): -89.7004 -89.7004 -89.6891 -89.6891 -1.4102 -1.4102 3.2577 3.2577 5.0350 5.0350 5.1639 5.1639 11.5310 11.5310 15.9326 15.9326 22.7709 22.7709 23.2759 23.2759 k = 0.5000-0.2185 0.4579 ( 1690 PWs) bands (ev): -89.7003 -89.7003 -89.6891 -89.6891 -1.4020 -1.4020 3.2694 3.2694 4.9848 4.9848 5.1432 5.1432 11.6281 11.6281 15.9863 15.9863 22.6582 22.6582 23.2916 23.2916 k = 0.5000-0.2107 0.4634 ( 1690 PWs) bands (ev): -89.7002 -89.7002 -89.6892 -89.6892 -1.3929 -1.3929 3.2824 3.2824 4.9309 4.9309 5.1205 5.1205 11.7343 11.7343 16.0460 16.0460 22.5348 22.5348 23.3091 23.3091 k = 0.5000-0.2029 0.4689 ( 1690 PWs) bands (ev): -89.7001 -89.7001 -89.6894 -89.6894 -1.3831 -1.3831 3.2968 3.2968 4.8740 4.8740 5.0956 5.0956 11.8491 11.8491 16.1116 16.1116 22.4014 22.4014 23.3284 23.3284 k = 0.5000-0.1951 0.4745 ( 1686 PWs) bands (ev): -89.7000 -89.7000 -89.6895 -89.6895 -1.3726 -1.3726 3.3125 3.3125 4.8145 4.8145 5.0689 5.0689 11.9719 11.9719 16.1830 16.1830 22.2587 22.2587 23.3495 23.3495 k = 0.5000-0.1872 0.4800 ( 1686 PWs) bands (ev): -89.6998 -89.6998 -89.6896 -89.6896 -1.3613 -1.3613 3.3295 3.3295 4.7532 4.7532 5.0402 5.0402 12.1022 12.1022 16.2601 16.2601 22.1074 22.1074 23.3723 23.3723 k = 0.5000-0.1794 0.4855 ( 1686 PWs) bands (ev): -89.6997 -89.6997 -89.6897 -89.6897 -1.3495 -1.3495 3.3479 3.3479 4.6904 4.6904 5.0099 5.0099 12.2393 12.2393 16.3428 16.3428 21.9482 21.9482 23.3969 23.3969 k = 0.5000-0.1716 0.4910 ( 1686 PWs) bands (ev): -89.6996 -89.6996 -89.6899 -89.6899 -1.3372 -1.3372 3.3675 3.3675 4.6267 4.6267 4.9779 4.9779 12.3829 12.3829 16.4309 16.4309 21.7819 21.7819 23.4231 23.4231 k = 0.5000-0.1638 0.4965 ( 1686 PWs) bands (ev): -89.6994 -89.6994 -89.6900 -89.6900 -1.3244 -1.3244 3.3884 3.3884 4.5626 4.5626 4.9444 4.9444 12.5323 12.5323 16.5244 16.5244 21.6091 21.6091 23.4510 23.4510 k = 0.5000-0.1560 0.5020 ( 1686 PWs) bands (ev): -89.6992 -89.6992 -89.6902 -89.6902 -1.3112 -1.3112 3.4105 3.4105 4.4985 4.4985 4.9095 4.9095 12.6871 12.6871 16.6232 16.6232 21.4304 21.4304 23.3934 23.3934 k = 0.5000-0.1482 0.5076 ( 1678 PWs) bands (ev): -89.6991 -89.6991 -89.6904 -89.6904 -1.2977 -1.2977 3.4339 3.4339 4.4348 4.4348 4.8733 4.8733 12.8468 12.8468 16.7271 16.7271 21.2467 21.2467 23.2024 23.2024 k = 0.5000-0.1404 0.5131 ( 1678 PWs) bands (ev): -89.6989 -89.6989 -89.6905 -89.6905 -1.2841 -1.2841 3.4585 3.4585 4.3720 4.3720 4.8359 4.8359 13.0109 13.0109 16.8360 16.8360 21.0584 21.0584 23.0083 23.0084 k = 0.5000-0.1326 0.5186 ( 1682 PWs) bands (ev): -89.6987 -89.6987 -89.6907 -89.6907 -1.2703 -1.2703 3.4843 3.4843 4.3104 4.3104 4.7974 4.7974 13.1790 13.1790 16.9497 16.9497 20.8664 20.8664 22.8121 22.8121 k = 0.5000-0.1248 0.5241 ( 1682 PWs) bands (ev): -89.6985 -89.6985 -89.6909 -89.6909 -1.2565 -1.2565 3.5112 3.5112 4.2503 4.2503 4.7580 4.7580 13.3506 13.3506 17.0682 17.0682 20.6712 20.6712 22.6141 22.6141 k = 0.5000-0.1170 0.5296 ( 1682 PWs) bands (ev): -89.6983 -89.6983 -89.6911 -89.6911 -1.2428 -1.2428 3.5393 3.5393 4.1922 4.1922 4.7177 4.7177 13.5252 13.5252 17.1913 17.1913 20.4736 20.4736 22.4150 22.4150 k = 0.5000-0.1092 0.5351 ( 1682 PWs) bands (ev): -89.6981 -89.6981 -89.6913 -89.6913 -1.2293 -1.2293 3.5686 3.5686 4.1363 4.1363 4.6767 4.6767 13.7022 13.7022 17.3190 17.3190 20.2742 20.2742 22.2151 22.2151 k = 0.5000-0.1014 0.5407 ( 1684 PWs) bands (ev): -89.6979 -89.6979 -89.6916 -89.6916 -1.2161 -1.2161 3.5989 3.5989 4.0830 4.0830 4.6351 4.6351 13.8811 13.8811 17.4510 17.4510 20.0738 20.0738 22.0150 22.0150 k = 0.5000-0.0936 0.5462 ( 1678 PWs) bands (ev): -89.6977 -89.6977 -89.6918 -89.6918 -1.2034 -1.2034 3.6303 3.6303 4.0324 4.0324 4.5929 4.5929 14.0612 14.0612 17.5873 17.5873 19.8731 19.8731 21.8149 21.8149 k = 0.5000-0.0858 0.5517 ( 1678 PWs) bands (ev): -89.6974 -89.6974 -89.6920 -89.6920 -1.1911 -1.1911 3.6628 3.6628 3.9849 3.9849 4.5502 4.5502 14.2418 14.2418 17.7277 17.7277 19.6731 19.6731 21.6152 21.6152 k = 0.5000-0.0780 0.5572 ( 1674 PWs) bands (ev): -89.6972 -89.6972 -89.6922 -89.6922 -1.1795 -1.1795 3.6962 3.6962 3.9406 3.9406 4.5073 4.5073 14.4220 14.4220 17.8721 17.8721 19.4748 19.4748 21.4162 21.4162 k = 0.5000-0.0702 0.5627 ( 1674 PWs) bands (ev): -89.6970 -89.6970 -89.6925 -89.6925 -1.1686 -1.1686 3.7307 3.7307 3.8999 3.8999 4.4640 4.4640 14.6005 14.6005 18.0204 18.0204 19.2795 19.2795 21.2181 21.2181 k = 0.5000-0.0624 0.5682 ( 1682 PWs) bands (ev): -89.6967 -89.6967 -89.6927 -89.6927 -1.1585 -1.1585 3.7660 3.7660 3.8629 3.8629 4.4206 4.4206 14.7761 14.7761 18.1725 18.1725 19.0886 19.0886 21.0212 21.0212 k = 0.5000-0.0546 0.5738 ( 1686 PWs) bands (ev): -89.6965 -89.6965 -89.6930 -89.6930 -1.1494 -1.1494 3.8023 3.8023 3.8299 3.8299 4.3772 4.3772 14.9469 14.9469 18.3283 18.3283 18.9041 18.9041 20.8256 20.8256 k = 0.5000-0.0468 0.5793 ( 1682 PWs) bands (ev): -89.6962 -89.6962 -89.6932 -89.6932 -1.1413 -1.1413 3.8008 3.8008 3.8395 3.8395 4.3338 4.3338 15.1104 15.1104 18.4876 18.4876 18.7285 18.7285 20.6317 20.6317 k = 0.5000-0.0390 0.5848 ( 1682 PWs) bands (ev): -89.6960 -89.6960 -89.6935 -89.6935 -1.1343 -1.1343 3.7760 3.7760 3.8774 3.8774 4.2904 4.2904 15.2635 15.2635 18.5651 18.5651 18.6504 18.6504 20.4396 20.4396 k = 0.5000-0.0312 0.5903 ( 1682 PWs) bands (ev): -89.6957 -89.6957 -89.6937 -89.6937 -1.1284 -1.1284 3.7555 3.7555 3.9161 3.9161 4.2472 4.2472 15.4019 15.4019 18.4182 18.4182 18.8164 18.8164 20.2494 20.2494 k = 0.5000-0.0234 0.5958 ( 1682 PWs) bands (ev): -89.6955 -89.6955 -89.6940 -89.6940 -1.1238 -1.1238 3.7394 3.7394 3.9555 3.9555 4.2043 4.2043 15.5203 15.5203 18.2931 18.2931 18.9857 18.9857 20.0613 20.0613 k = 0.5000-0.0156 0.6013 ( 1682 PWs) bands (ev): -89.6952 -89.6952 -89.6942 -89.6942 -1.1205 -1.1205 3.7279 3.7279 3.9956 3.9956 4.1617 4.1617 15.6122 15.6122 18.1964 18.1964 19.1581 19.1581 19.8756 19.8756 k = 0.5000-0.0078 0.6069 ( 1694 PWs) bands (ev): -89.6950 -89.6950 -89.6945 -89.6945 -1.1185 -1.1185 3.7210 3.7210 4.0363 4.0363 4.1194 4.1194 15.6709 15.6709 18.1348 18.1348 19.3333 19.3333 19.6922 19.6922 k = 0.5000 0.0000 0.6124 ( 1708 PWs) bands (ev): -89.6947 -89.6947 -89.6947 -89.6947 -1.1178 -1.1178 3.7187 3.7187 4.0764 4.0764 4.0788 4.0788 15.6912 15.6912 18.1135 18.1135 19.5110 19.5110 19.5117 19.5117 k = 0.5000 0.0000 0.6124 ( 1708 PWs) bands (ev): -89.6947 -89.6947 -89.6947 -89.6947 -1.1178 -1.1178 3.7187 3.7187 4.0764 4.0764 4.0788 4.0788 15.6912 15.6912 18.1135 18.1135 19.5110 19.5110 19.5117 19.5117 k = 0.4952 0.0083 0.6124 ( 1688 PWs) bands (ev): -89.6949 -89.6949 -89.6945 -89.6945 -1.1188 -1.1188 3.7087 3.7087 4.0486 4.0486 4.1202 4.1202 15.6799 15.6799 18.1213 18.1213 19.3904 19.3904 19.6392 19.6392 k = 0.4904 0.0167 0.6124 ( 1684 PWs) bands (ev): -89.6951 -89.6951 -89.6944 -89.6944 -1.1216 -1.1216 3.6838 3.6838 4.0208 4.0208 4.1834 4.1834 15.6458 15.6458 18.1451 18.1451 19.2828 19.2828 19.7673 19.7673 k = 0.4856 0.0250 0.6124 ( 1684 PWs) bands (ev): -89.6952 -89.6952 -89.6942 -89.6942 -1.1261 -1.1261 3.6510 3.6510 3.9941 3.9941 4.2598 4.2598 15.5893 15.5893 18.1845 18.1845 19.1886 19.1886 19.8956 19.8956 k = 0.4808 0.0333 0.6124 ( 1684 PWs) bands (ev): -89.6954 -89.6954 -89.6940 -89.6940 -1.1319 -1.1319 3.6145 3.6145 3.9686 3.9686 4.3449 4.3449 15.5122 15.5122 18.2376 18.2376 19.1083 19.1083 20.0238 20.0238 k = 0.4760 0.0416 0.6124 ( 1675 PWs) bands (ev): -89.6956 -89.6956 -89.6939 -89.6939 -1.1388 -1.1388 3.5766 3.5766 3.9443 3.9443 4.4359 4.4359 15.4172 15.4172 18.3006 18.3006 19.0434 19.0434 20.1521 20.1521 k = 0.4712 0.0500 0.6124 ( 1676 PWs) bands (ev): -89.6957 -89.6957 -89.6937 -89.6937 -1.1467 -1.1467 3.5386 3.5386 3.9211 3.9211 4.5309 4.5309 15.3071 15.3071 18.3677 18.3677 18.9969 18.9969 20.2801 20.2801 k = 0.4663 0.0583 0.6124 ( 1676 PWs) bands (ev): -89.6958 -89.6958 -89.6936 -89.6936 -1.1553 -1.1553 3.5013 3.5013 3.8990 3.8990 4.6288 4.6288 15.1852 15.1852 18.4301 18.4301 18.9750 18.9750 20.4078 20.4078 k = 0.4615 0.0666 0.6124 ( 1677 PWs) bands (ev): -89.6960 -89.6960 -89.6935 -89.6935 -1.1645 -1.1645 3.4650 3.4650 3.8781 3.8781 4.7286 4.7286 15.0544 15.0544 18.4764 18.4764 18.9861 18.9861 20.5352 20.5352 k = 0.4567 0.0749 0.6124 ( 1675 PWs) bands (ev): -89.6961 -89.6961 -89.6933 -89.6933 -1.1741 -1.1741 3.4301 3.4301 3.8584 3.8584 4.8295 4.8295 14.9174 14.9174 18.4989 18.4989 19.0357 19.0357 20.6619 20.6619 k = 0.4519 0.0833 0.6124 ( 1677 PWs) bands (ev): -89.6962 -89.6962 -89.6932 -89.6932 -1.1839 -1.1839 3.3968 3.3968 3.8397 3.8397 4.9308 4.9308 14.7766 14.7766 18.4997 18.4997 19.1197 19.1197 20.7880 20.7880 k = 0.4471 0.0916 0.6124 ( 1677 PWs) bands (ev): -89.6964 -89.6964 -89.6931 -89.6931 -1.1938 -1.1938 3.3651 3.3651 3.8223 3.8223 5.0317 5.0317 14.6342 14.6342 18.4868 18.4868 19.2283 19.2283 20.9132 20.9132 k = 0.4423 0.0999 0.6124 ( 1681 PWs) bands (ev): -89.6965 -89.6965 -89.6930 -89.6930 -1.2036 -1.2036 3.3353 3.3353 3.8059 3.8059 5.1315 5.1315 14.4920 14.4920 18.4670 18.4670 19.3532 19.3532 21.0374 21.0374 k = 0.4375 0.1083 0.6124 ( 1683 PWs) bands (ev): -89.6966 -89.6966 -89.6929 -89.6929 -1.2133 -1.2133 3.3073 3.3073 3.7907 3.7907 5.2294 5.2294 14.3519 14.3519 18.4445 18.4445 19.4889 19.4889 21.1604 21.1604 k = 0.4327 0.1166 0.6124 ( 1683 PWs) bands (ev): -89.6967 -89.6967 -89.6928 -89.6928 -1.2226 -1.2226 3.2812 3.2812 3.7767 3.7767 5.3248 5.3248 14.2153 14.2153 18.4216 18.4216 19.6322 19.6322 21.2818 21.2818 k = 0.4279 0.1249 0.6124 ( 1684 PWs) bands (ev): -89.6968 -89.6968 -89.6927 -89.6927 -1.2315 -1.2315 3.2571 3.2571 3.7638 3.7638 5.4168 5.4168 14.0836 14.0836 18.3995 18.3995 19.7809 19.7809 21.4015 21.4015 k = 0.4231 0.1332 0.6124 ( 1682 PWs) bands (ev): -89.6968 -89.6968 -89.6926 -89.6926 -1.2400 -1.2400 3.2350 3.2350 3.7520 3.7520 5.5047 5.5047 13.9583 13.9583 18.3787 18.3787 19.9336 19.9336 21.5190 21.5190 k = 0.4183 0.1416 0.6124 ( 1682 PWs) bands (ev): -89.6969 -89.6969 -89.6925 -89.6925 -1.2479 -1.2479 3.2149 3.2149 3.7413 3.7413 5.5876 5.5876 13.8405 13.8405 18.3596 18.3596 20.0894 20.0894 21.6340 21.6340 k = 0.4135 0.1499 0.6124 ( 1682 PWs) bands (ev): -89.6970 -89.6970 -89.6925 -89.6925 -1.2551 -1.2551 3.1969 3.1969 3.7318 3.7318 5.6647 5.6647 13.7314 13.7314 18.3425 18.3425 20.2475 20.2475 21.7458 21.7458 k = 0.4087 0.1582 0.6124 ( 1682 PWs) bands (ev): -89.6970 -89.6970 -89.6924 -89.6924 -1.2616 -1.2616 3.1810 3.1810 3.7233 3.7233 5.7352 5.7352 13.6321 13.6321 18.3272 18.3272 20.4072 20.4072 21.8537 21.8537 k = 0.4038 0.1665 0.6124 ( 1681 PWs) bands (ev): -89.6971 -89.6971 -89.6924 -89.6924 -1.2674 -1.2674 3.1672 3.1672 3.7161 3.7161 5.7983 5.7983 13.5436 13.5436 18.3141 18.3141 20.5681 20.5681 21.9566 21.9566 k = 0.3990 0.1749 0.6124 ( 1679 PWs) bands (ev): -89.6971 -89.6971 -89.6923 -89.6923 -1.2724 -1.2724 3.1554 3.1554 3.7099 3.7099 5.8533 5.8533 13.4670 13.4670 18.3029 18.3029 20.7296 20.7296 22.0529 22.0529 k = 0.3942 0.1832 0.6124 ( 1679 PWs) bands (ev): -89.6972 -89.6972 -89.6923 -89.6923 -1.2765 -1.2765 3.1458 3.1458 3.7049 3.7049 5.8993 5.8993 13.4030 13.4030 18.2938 18.2938 20.8914 20.8914 22.1405 22.1405 k = 0.3894 0.1915 0.6124 ( 1681 PWs) bands (ev): -89.6972 -89.6972 -89.6923 -89.6923 -1.2797 -1.2797 3.1384 3.1384 3.7009 3.7009 5.9359 5.9359 13.3524 13.3524 18.2867 18.2867 21.0531 21.0531 22.0025 22.0025 k = 0.3846 0.1999 0.6124 ( 1677 PWs) bands (ev): -89.6972 -89.6972 -89.6922 -89.6922 -1.2820 -1.2820 3.1330 3.1330 3.6981 3.6981 5.9624 5.9624 13.3158 13.3158 18.2816 18.2816 21.2143 21.2143 21.8486 21.8486 k = 0.3798 0.2082 0.6124 ( 1680 PWs) bands (ev): -89.6972 -89.6972 -89.6922 -89.6922 -1.2834 -1.2834 3.1298 3.1298 3.6965 3.6965 5.9784 5.9784 13.2936 13.2936 18.2786 18.2786 21.3745 21.3745 21.6927 21.6927 k = 0.3750 0.2165 0.6124 ( 1682 PWs) bands (ev): -89.6972 -89.6972 -89.6922 -89.6922 -1.2839 -1.2839 3.1287 3.1287 3.6959 3.6959 5.9838 5.9838 13.2862 13.2862 18.2776 18.2776 21.5217 21.5217 21.5469 21.5470 k = 0.3750 0.2165 0.6124 ( 1682 PWs) bands (ev): -89.6972 -89.6972 -89.6922 -89.6922 -1.2839 -1.2839 3.1287 3.1287 3.6959 3.6959 5.9838 5.9838 13.2862 13.2862 18.2776 18.2776 21.5217 21.5217 21.5470 21.5470 k = 0.3701 0.2137 0.6044 ( 1678 PWs) bands (ev): -89.6970 -89.6970 -89.6925 -89.6925 -1.2902 -1.2902 3.0520 3.0520 3.7348 3.7348 6.0406 6.0406 13.3717 13.3717 18.4818 18.4818 21.4233 21.4233 21.4423 21.4423 k = 0.3653 0.2109 0.5965 ( 1678 PWs) bands (ev): -89.6967 -89.6967 -89.6928 -89.6928 -1.2999 -1.2999 2.9814 2.9814 3.7753 3.7753 6.0993 6.0993 13.4551 13.4551 18.6899 18.6899 21.3267 21.3267 21.3371 21.3371 k = 0.3604 0.2081 0.5885 ( 1684 PWs) bands (ev): -89.6964 -89.6964 -89.6931 -89.6931 -1.3132 -1.3132 2.9174 2.9174 3.8174 3.8174 6.1598 6.1598 13.5365 13.5365 18.9003 18.9003 21.2307 21.2307 21.2345 21.2345 k = 0.3555 0.2053 0.5806 ( 1684 PWs) bands (ev): -89.6961 -89.6961 -89.6934 -89.6934 -1.3303 -1.3303 2.8604 2.8604 3.8610 3.8610 6.2220 6.2220 13.6162 13.6162 19.1107 19.1107 21.1257 21.1257 21.1462 21.1462 k = 0.3506 0.2024 0.5726 ( 1684 PWs) bands (ev): -89.6958 -89.6958 -89.6936 -89.6936 -1.3516 -1.3516 2.8108 2.8108 3.9063 3.9063 6.2860 6.2860 13.6942 13.6942 19.3172 19.3172 21.0203 21.0203 21.0674 21.0674 k = 0.3458 0.1996 0.5647 ( 1684 PWs) bands (ev): -89.6955 -89.6955 -89.6939 -89.6939 -1.3772 -1.3772 2.7688 2.7688 3.9531 3.9531 6.3516 6.3516 13.7707 13.7707 19.5138 19.5138 20.9153 20.9153 21.0032 21.0032 k = 0.3409 0.1968 0.5567 ( 1688 PWs) bands (ev): -89.6952 -89.6952 -89.6943 -89.6943 -1.4072 -1.4072 2.7347 2.7347 4.0016 4.0016 6.4188 6.4188 13.8460 13.8460 19.6902 19.6902 20.8110 20.8110 20.9636 20.9636 k = 0.3360 0.1940 0.5487 ( 1700 PWs) bands (ev): -89.6949 -89.6949 -89.6946 -89.6946 -1.4418 -1.4418 2.7086 2.7086 4.0517 4.0517 6.4876 6.4876 13.9202 13.9202 19.8312 19.8312 20.7074 20.7074 20.8010 20.8010 k = 0.3312 0.1912 0.5408 ( 1700 PWs) bands (ev): -89.6949 -89.6949 -89.6946 -89.6946 -1.4808 -1.4808 2.6907 2.6907 4.1034 4.1034 6.5579 6.5579 13.9934 13.9934 19.9197 19.9197 20.6049 20.6049 20.6170 20.6170 k = 0.3263 0.1884 0.5328 ( 1692 PWs) bands (ev): -89.6952 -89.6952 -89.6943 -89.6943 -1.5243 -1.5243 2.6809 2.6809 4.1567 4.1567 6.6296 6.6296 14.0657 14.0657 19.9496 19.9496 20.4349 20.4349 20.5037 20.5037 k = 0.3214 0.1856 0.5249 ( 1692 PWs) bands (ev): -89.6956 -89.6956 -89.6940 -89.6940 -1.5721 -1.5721 2.6791 2.6791 4.2117 4.2117 6.7027 6.7027 14.1374 14.1374 19.9313 19.9313 20.2547 20.2547 20.4040 20.4040 k = 0.3166 0.1828 0.5169 ( 1692 PWs) bands (ev): -89.6959 -89.6959 -89.6936 -89.6936 -1.6241 -1.6241 2.6854 2.6854 4.2683 4.2683 6.7770 6.7770 14.2085 14.2085 19.8811 19.8811 20.0766 20.0766 20.3059 20.3059 k = 0.3117 0.1800 0.5090 ( 1692 PWs) bands (ev): -89.6962 -89.6962 -89.6933 -89.6933 -1.6800 -1.6800 2.6994 2.6994 4.3265 4.3265 6.8526 6.8526 14.2791 14.2791 19.8116 19.8116 19.9006 19.9006 20.2096 20.2096 k = 0.3068 0.1771 0.5010 ( 1692 PWs) bands (ev): -89.6966 -89.6966 -89.6930 -89.6930 -1.7396 -1.7396 2.7210 2.7210 4.3864 4.3864 6.9294 6.9294 14.3494 14.3494 19.7267 19.7267 19.7306 19.7306 20.1155 20.1155 k = 0.3019 0.1743 0.4931 ( 1692 PWs) bands (ev): -89.6969 -89.6969 -89.6926 -89.6926 -1.8027 -1.8027 2.7500 2.7500 4.4480 4.4480 7.0071 7.0071 14.4193 14.4193 19.5550 19.5550 19.6427 19.6427 20.0235 20.0236 k = 0.2971 0.1715 0.4851 ( 1696 PWs) bands (ev): -89.6973 -89.6973 -89.6923 -89.6923 -1.8688 -1.8688 2.7860 2.7860 4.5112 4.5112 7.0859 7.0859 14.4889 14.4889 19.3856 19.3856 19.5506 19.5506 19.9341 19.9341 k = 0.2922 0.1687 0.4772 ( 1696 PWs) bands (ev): -89.6977 -89.6977 -89.6919 -89.6919 -1.9378 -1.9378 2.8288 2.8288 4.5761 4.5761 7.1656 7.1656 14.5583 14.5583 19.2185 19.2185 19.4560 19.4560 19.8472 19.8472 k = 0.2873 0.1659 0.4692 ( 1696 PWs) bands (ev): -89.6980 -89.6980 -89.6916 -89.6916 -2.0092 -2.0092 2.8781 2.8781 4.6427 4.6427 7.2460 7.2460 14.6275 14.6275 19.0538 19.0538 19.3601 19.3601 19.7632 19.7632 k = 0.2825 0.1631 0.4613 ( 1692 PWs) bands (ev): -89.6984 -89.6984 -89.6912 -89.6912 -2.0828 -2.0828 2.9337 2.9337 4.7109 4.7109 7.3271 7.3271 14.6966 14.6966 18.8914 18.8914 19.2635 19.2635 19.6821 19.6821 k = 0.2776 0.1603 0.4533 ( 1690 PWs) bands (ev): -89.6988 -89.6988 -89.6909 -89.6909 -2.1582 -2.1582 2.9951 2.9951 4.7808 4.7808 7.4088 7.4088 14.7655 14.7655 18.7314 18.7314 19.1669 19.1669 19.6043 19.6043 k = 0.2727 0.1575 0.4454 ( 1694 PWs) bands (ev): -89.6991 -89.6991 -89.6905 -89.6905 -2.2351 -2.2351 3.0622 3.0622 4.8524 4.8524 7.4910 7.4910 14.8342 14.8342 18.5739 18.5739 19.0706 19.0706 19.5298 19.5298 k = 0.2679 0.1546 0.4374 ( 1686 PWs) bands (ev): -89.6995 -89.6995 -89.6901 -89.6901 -2.3133 -2.3133 3.1346 3.1346 4.9256 4.9256 7.5736 7.5736 14.9026 14.9026 18.4189 18.4189 18.9749 18.9749 19.4589 19.4589 k = 0.2630 0.1518 0.4295 ( 1686 PWs) bands (ev): -89.6999 -89.6999 -89.6898 -89.6898 -2.3925 -2.3925 3.2121 3.2121 5.0006 5.0006 7.6564 7.6564 14.9708 14.9708 18.2663 18.2663 18.8802 18.8802 19.3917 19.3917 k = 0.2581 0.1490 0.4215 ( 1686 PWs) bands (ev): -89.7002 -89.7002 -89.6894 -89.6894 -2.4725 -2.4725 3.2944 3.2944 5.0772 5.0772 7.7393 7.7393 15.0387 15.0387 18.1163 18.1163 18.7866 18.7866 19.3284 19.3284 k = 0.2532 0.1462 0.4136 ( 1682 PWs) bands (ev): -89.7006 -89.7006 -89.6891 -89.6891 -2.5530 -2.5530 3.3814 3.3814 5.1554 5.1554 7.8222 7.8222 15.1061 15.1061 17.9689 17.9689 18.6944 18.6944 19.2692 19.2692 k = 0.2484 0.1434 0.4056 ( 1682 PWs) bands (ev): -89.7010 -89.7010 -89.6887 -89.6887 -2.6337 -2.6337 3.4728 3.4728 5.2353 5.2353 7.9050 7.9050 15.1730 15.1730 17.8240 17.8240 18.6038 18.6038 19.2143 19.2143 k = 0.2435 0.1406 0.3976 ( 1688 PWs) bands (ev): -89.7014 -89.7014 -89.6883 -89.6883 -2.7146 -2.7146 3.5683 3.5683 5.3169 5.3169 7.9876 7.9876 15.2392 15.2392 17.6817 17.6817 18.5150 18.5150 19.1638 19.1638 k = 0.2386 0.1378 0.3897 ( 1688 PWs) bands (ev): -89.7017 -89.7017 -89.6880 -89.6880 -2.7953 -2.7953 3.6679 3.6679 5.4001 5.4001 8.0697 8.0697 15.3046 15.3046 17.5421 17.5421 18.4282 18.4282 19.1180 19.1180 k = 0.2338 0.1350 0.3817 ( 1684 PWs) bands (ev): -89.7021 -89.7021 -89.6876 -89.6876 -2.8758 -2.8758 3.7714 3.7714 5.4850 5.4850 8.1513 8.1513 15.3689 15.3689 17.4050 17.4050 18.3435 18.3435 19.0770 19.0770 k = 0.2289 0.1322 0.3738 ( 1680 PWs) bands (ev): -89.7025 -89.7025 -89.6873 -89.6873 -2.9559 -2.9559 3.8785 3.8785 5.5715 5.5715 8.2323 8.2323 15.4319 15.4319 17.2707 17.2707 18.2612 18.2612 19.0411 19.0411 k = 0.2240 0.1293 0.3658 ( 1680 PWs) bands (ev): -89.7028 -89.7028 -89.6869 -89.6869 -3.0354 -3.0354 3.9891 3.9891 5.6596 5.6596 8.3124 8.3124 15.4934 15.4934 17.1390 17.1390 18.1815 18.1815 19.0103 19.0103 k = 0.2192 0.1265 0.3579 ( 1680 PWs) bands (ev): -89.7032 -89.7032 -89.6865 -89.6865 -3.1143 -3.1143 4.1031 4.1031 5.7493 5.7493 8.3916 8.3916 15.5530 15.5530 17.0099 17.0099 18.1048 18.1048 18.9848 18.9848 k = 0.2143 0.1237 0.3499 ( 1680 PWs) bands (ev): -89.7036 -89.7036 -89.6862 -89.6862 -3.1923 -3.1923 4.2204 4.2204 5.8406 5.8406 8.4696 8.4696 15.6103 15.6103 16.8836 16.8836 18.0311 18.0311 18.9319 18.9319 k = 0.2094 0.1209 0.3420 ( 1680 PWs) bands (ev): -89.7040 -89.7040 -89.6858 -89.6858 -3.2694 -3.2694 4.3407 4.3407 5.9335 5.9335 8.5465 8.5465 15.6650 15.6650 16.7600 16.7600 17.9610 17.9610 18.7972 18.7972 k = 0.2045 0.1181 0.3340 ( 1684 PWs) bands (ev): -89.7043 -89.7043 -89.6855 -89.6855 -3.3456 -3.3456 4.4641 4.4641 6.0279 6.0279 8.6219 8.6219 15.7165 15.7165 16.6391 16.6391 17.8946 17.8946 18.6627 18.6627 k = 0.1997 0.1153 0.3261 ( 1684 PWs) bands (ev): -89.7047 -89.7047 -89.6852 -89.6852 -3.4206 -3.4206 4.5903 4.5903 6.1238 6.1238 8.6959 8.6959 15.7643 15.7643 16.5209 16.5209 17.8324 17.8324 18.5285 18.5285 k = 0.1948 0.1125 0.3181 ( 1682 PWs) bands (ev): -89.7050 -89.7050 -89.6848 -89.6848 -3.4945 -3.4945 4.7193 4.7193 6.2213 6.2213 8.7682 8.7682 15.8079 15.8079 16.4055 16.4055 17.7748 17.7748 18.3945 18.3945 k = 0.1899 0.1097 0.3102 ( 1694 PWs) bands (ev): -89.7054 -89.7054 -89.6845 -89.6845 -3.5671 -3.5671 4.8509 4.8509 6.3202 6.3202 8.8387 8.8387 15.8467 15.8467 16.2928 16.2928 17.7221 17.7221 18.2607 18.2607 k = 0.1851 0.1068 0.3022 ( 1694 PWs) bands (ev): -89.7057 -89.7057 -89.6842 -89.6842 -3.6384 -3.6384 4.9851 4.9851 6.4205 6.4205 8.9073 8.9073 15.8800 15.8800 16.1829 16.1829 17.6746 17.6746 18.1271 18.1271 k = 0.1802 0.1040 0.2943 ( 1686 PWs) bands (ev): -89.7061 -89.7061 -89.6838 -89.6838 -3.7083 -3.7083 5.1217 5.1217 6.5223 6.5223 8.9740 8.9740 15.9072 15.9072 16.0757 16.0757 17.6328 17.6328 17.9938 17.9938 k = 0.1753 0.1012 0.2863 ( 1684 PWs) bands (ev): -89.7064 -89.7064 -89.6835 -89.6835 -3.7768 -3.7768 5.2607 5.2607 6.6254 6.6254 9.0385 9.0385 15.9277 15.9277 15.9713 15.9713 17.5967 17.5967 17.8608 17.8608 k = 0.1705 0.0984 0.2784 ( 1684 PWs) bands (ev): -89.7068 -89.7068 -89.6832 -89.6832 -3.8438 -3.8438 5.4019 5.4019 6.7299 6.7299 9.1009 9.1009 15.8698 15.8698 15.9413 15.9413 17.5665 17.5665 17.7279 17.7279 k = 0.1656 0.0956 0.2704 ( 1684 PWs) bands (ev): -89.7071 -89.7071 -89.6829 -89.6829 -3.9092 -3.9092 5.5453 5.5453 6.8356 6.8356 9.1610 9.1610 15.7710 15.7710 15.9474 15.9474 17.5421 17.5421 17.5953 17.5953 k = 0.1607 0.0928 0.2624 ( 1686 PWs) bands (ev): -89.7074 -89.7074 -89.6826 -89.6826 -3.9731 -3.9731 5.6906 5.6906 6.9425 6.9425 9.2188 9.2188 15.6750 15.6750 15.9462 15.9462 17.4628 17.4628 17.5231 17.5231 k = 0.1558 0.0900 0.2545 ( 1686 PWs) bands (ev): -89.7077 -89.7077 -89.6823 -89.6823 -4.0354 -4.0354 5.8379 5.8379 7.0506 7.0506 9.2742 9.2742 15.5818 15.5818 15.9375 15.9375 17.3307 17.3307 17.5088 17.5088 k = 0.1510 0.0872 0.2465 ( 1692 PWs) bands (ev): -89.7080 -89.7080 -89.6820 -89.6820 -4.0960 -4.0960 5.9870 5.9870 7.1598 7.1598 9.3271 9.3271 15.4914 15.4914 15.9218 15.9218 17.1987 17.1987 17.4987 17.4987 k = 0.1461 0.0844 0.2386 ( 1696 PWs) bands (ev): -89.7083 -89.7083 -89.6817 -89.6817 -4.1549 -4.1549 6.1378 6.1378 7.2700 7.2700 9.3776 9.3776 15.4039 15.4039 15.8994 15.8994 17.0671 17.0671 17.4916 17.4916 k = 0.1412 0.0815 0.2306 ( 1691 PWs) bands (ev): -89.7086 -89.7086 -89.6814 -89.6814 -4.2121 -4.2121 6.2902 6.2902 7.3811 7.3811 9.4256 9.4256 15.3192 15.3192 15.8708 15.8708 16.9357 16.9357 17.4865 17.4865 k = 0.1364 0.0787 0.2227 ( 1691 PWs) bands (ev): -89.7089 -89.7089 -89.6811 -89.6811 -4.2676 -4.2676 6.4440 6.4440 7.4931 7.4931 9.4712 9.4712 15.2373 15.2373 15.8365 15.8365 16.8046 16.8046 17.4823 17.4823 k = 0.1315 0.0759 0.2147 ( 1691 PWs) bands (ev): -89.7092 -89.7092 -89.6809 -89.6809 -4.3213 -4.3213 6.5991 6.5991 7.6058 7.6058 9.5142 9.5142 15.1582 15.1582 15.7972 15.7972 16.6739 16.6739 17.4778 17.4778 k = 0.1266 0.0731 0.2068 ( 1699 PWs) bands (ev): -89.7095 -89.7095 -89.6806 -89.6806 -4.3732 -4.3732 6.7553 6.7553 7.7192 7.7192 9.5548 9.5548 15.0820 15.0820 15.7532 15.7532 16.5437 16.5437 17.4720 17.4720 k = 0.1218 0.0703 0.1988 ( 1699 PWs) bands (ev): -89.7098 -89.7098 -89.6804 -89.6804 -4.4232 -4.4232 6.9125 6.9125 7.8331 7.8331 9.5930 9.5930 15.0086 15.0086 15.7050 15.7050 16.4139 16.4139 17.4640 17.4640 k = 0.1169 0.0675 0.1909 ( 1699 PWs) bands (ev): -89.7100 -89.7100 -89.6801 -89.6801 -4.4715 -4.4715 7.0706 7.0706 7.9474 7.9474 9.6288 9.6288 14.9381 14.9381 15.6530 15.6530 16.2846 16.2846 17.4529 17.4529 k = 0.1120 0.0647 0.1829 ( 1699 PWs) bands (ev): -89.7103 -89.7103 -89.6799 -89.6799 -4.5179 -4.5179 7.2293 7.2293 8.0619 8.0619 9.6623 9.6623 14.8704 14.8704 15.5975 15.5975 16.1560 16.1560 17.4381 17.4381 k = 0.1071 0.0619 0.1750 ( 1703 PWs) bands (ev): -89.7105 -89.7105 -89.6797 -89.6797 -4.5624 -4.5624 7.3884 7.3884 8.1765 8.1765 9.6936 9.6936 14.8056 14.8056 15.5388 15.5388 16.0282 16.0282 17.4192 17.4192 k = 0.1023 0.0590 0.1670 ( 1701 PWs) bands (ev): -89.7107 -89.7107 -89.6795 -89.6795 -4.6050 -4.6050 7.5476 7.5476 8.2910 8.2910 9.7226 9.7226 14.7437 14.7437 15.4769 15.4769 15.9014 15.9014 17.3958 17.3958 k = 0.0974 0.0562 0.1591 ( 1705 PWs) bands (ev): -89.7110 -89.7110 -89.6793 -89.6793 -4.6457 -4.6457 7.7068 7.7068 8.4052 8.4052 9.7496 9.7496 14.6846 14.6846 15.4120 15.4120 15.7756 15.7756 17.3680 17.3680 k = 0.0925 0.0534 0.1511 ( 1709 PWs) bands (ev): -89.7112 -89.7112 -89.6791 -89.6791 -4.6845 -4.6845 7.8656 7.8656 8.5188 8.5188 9.7745 9.7745 14.6283 14.6283 15.3442 15.3442 15.6511 15.6511 17.3359 17.3359 k = 0.0877 0.0506 0.1432 ( 1709 PWs) bands (ev): -89.7114 -89.7114 -89.6789 -89.6789 -4.7214 -4.7214 8.0238 8.0238 8.6316 8.6316 9.7975 9.7975 14.5750 14.5750 15.2737 15.2737 15.5281 15.5281 17.2999 17.2999 k = 0.0828 0.0478 0.1352 ( 1703 PWs) bands (ev): -89.7116 -89.7116 -89.6787 -89.6787 -4.7563 -4.7563 8.1808 8.1808 8.7432 8.7432 9.8185 9.8185 14.5245 14.5245 15.2004 15.2004 15.4069 15.4069 17.2605 17.2605 k = 0.0779 0.0450 0.1272 ( 1705 PWs) bands (ev): -89.7118 -89.7118 -89.6785 -89.6785 -4.7893 -4.7893 8.3364 8.3364 8.8535 8.8535 9.8379 9.8379 14.4769 14.4769 15.1246 15.1246 15.2878 15.2878 17.2184 17.2184 k = 0.0731 0.0422 0.1193 ( 1705 PWs) bands (ev): -89.7119 -89.7119 -89.6784 -89.6784 -4.8203 -4.8203 8.4900 8.4900 8.9619 8.9619 9.8555 9.8555 14.4321 14.4321 15.0465 15.0465 15.1711 15.1711 17.1744 17.1744 k = 0.0682 0.0394 0.1113 ( 1699 PWs) bands (ev): -89.7121 -89.7121 -89.6782 -89.6782 -4.8493 -4.8493 8.6411 8.6411 9.0681 9.0681 9.8715 9.8715 14.3903 14.3903 14.9662 14.9662 15.0573 15.0573 17.1291 17.1291 k = 0.0633 0.0366 0.1034 ( 1699 PWs) bands (ev): -89.7123 -89.7123 -89.6781 -89.6781 -4.8764 -4.8764 8.7890 8.7890 9.1715 9.1715 9.8860 9.8860 14.3513 14.3513 14.8843 14.8843 14.9467 14.9467 17.0836 17.0836 k = 0.0584 0.0337 0.0954 ( 1699 PWs) bands (ev): -89.7124 -89.7124 -89.6779 -89.6779 -4.9015 -4.9015 8.9332 8.9332 9.2718 9.2718 9.8991 9.8991 14.3152 14.3152 14.8013 14.8013 14.8399 14.8399 17.0386 17.0386 k = 0.0536 0.0309 0.0875 ( 1699 PWs) bands (ev): -89.7125 -89.7125 -89.6778 -89.6778 -4.9246 -4.9246 9.0727 9.0727 9.3683 9.3683 9.9108 9.9108 14.2819 14.2819 14.7178 14.7178 14.7374 14.7374 16.9948 16.9948 k = 0.0487 0.0281 0.0795 ( 1695 PWs) bands (ev): -89.7126 -89.7126 -89.6777 -89.6777 -4.9458 -4.9458 9.2066 9.2066 9.4603 9.4603 9.9212 9.9212 14.2516 14.2516 14.6346 14.6346 14.6399 14.6399 16.9530 16.9530 k = 0.0438 0.0253 0.0716 ( 1695 PWs) bands (ev): -89.7128 -89.7128 -89.6776 -89.6776 -4.9649 -4.9649 9.3340 9.3340 9.5472 9.5472 9.9304 9.9304 14.2241 14.2241 14.5481 14.5481 14.5528 14.5528 16.9137 16.9137 k = 0.0390 0.0225 0.0636 ( 1687 PWs) bands (ev): -89.7129 -89.7129 -89.6775 -89.6775 -4.9820 -4.9820 9.4536 9.4536 9.6281 9.6281 9.9385 9.9385 14.1996 14.1996 14.4627 14.4627 14.4736 14.4736 16.8774 16.8774 k = 0.0341 0.0197 0.0557 ( 1683 PWs) bands (ev): -89.7129 -89.7129 -89.6774 -89.6774 -4.9971 -4.9971 9.5641 9.5641 9.7024 9.7024 9.9455 9.9455 14.1779 14.1779 14.3846 14.3846 14.3982 14.3982 16.8447 16.8447 k = 0.0292 0.0169 0.0477 ( 1687 PWs) bands (ev): -89.7130 -89.7130 -89.6773 -89.6773 -5.0102 -5.0102 9.6642 9.6642 9.7692 9.7692 9.9514 9.9514 14.1591 14.1591 14.3145 14.3145 14.3283 14.3283 16.8157 16.8157 k = 0.0244 0.0141 0.0398 ( 1685 PWs) bands (ev): -89.7131 -89.7131 -89.6773 -89.6773 -5.0213 -5.0213 9.7524 9.7524 9.8275 9.8275 9.9564 9.9564 14.1432 14.1432 14.2533 14.2533 14.2654 14.2654 16.7909 16.7909 k = 0.0195 0.0112 0.0318 ( 1687 PWs) bands (ev): -89.7131 -89.7131 -89.6772 -89.6772 -5.0304 -5.0304 9.8272 9.8272 9.8766 9.8766 9.9604 9.9604 14.1302 14.1302 14.2018 14.2018 14.2110 14.2110 16.7703 16.7703 k = 0.0146 0.0084 0.0239 ( 1687 PWs) bands (ev): -89.7132 -89.7132 -89.6772 -89.6772 -5.0375 -5.0375 9.8870 9.8870 9.9158 9.9158 9.9636 9.9636 14.1201 14.1201 14.1609 14.1609 14.1668 14.1668 16.7542 16.7542 k = 0.0097 0.0056 0.0159 ( 1687 PWs) bands (ev): -89.7132 -89.7132 -89.6771 -89.6771 -5.0425 -5.0425 9.9304 9.9304 9.9446 9.9446 9.9661 9.9661 14.1128 14.1128 14.1311 14.1311 14.1342 14.1342 16.7426 16.7426 k = 0.0049 0.0028 0.0080 ( 1687 PWs) bands (ev): -89.7132 -89.7132 -89.6771 -89.6771 -5.0455 -5.0455 9.9550 9.9550 9.9631 9.9631 9.9684 9.9684 14.1083 14.1083 14.1129 14.1129 14.1143 14.1143 16.7357 16.7357 k = 0.0000 0.0000 0.0000 ( 1687 PWs) bands (ev): -89.7132 -89.7132 -89.6771 -89.6771 -5.0466 -5.0466 9.9612 9.9612 9.9702 9.9702 9.9702 9.9702 14.1056 14.1056 14.1078 14.1078 14.1078 14.1078 16.7333 16.7333 k = 0.0000 0.0000 0.0000 ( 1687 PWs) bands (ev): -89.7132 -89.7132 -89.6771 -89.6771 -5.0466 -5.0466 9.9612 9.9612 9.9702 9.9702 9.9702 9.9702 14.1056 14.1056 14.1078 14.1078 14.1078 14.1078 16.7333 16.7333 k = 0.0079 0.0046 0.0032 ( 1687 PWs) bands (ev): -89.7132 -89.7132 -89.6771 -89.6771 -5.0456 -5.0456 9.9542 9.9542 9.9643 9.9643 9.9680 9.9680 14.1093 14.1093 14.1110 14.1110 14.1151 14.1151 16.7357 16.7357 k = 0.0159 0.0092 0.0065 ( 1687 PWs) bands (ev): -89.7132 -89.7132 -89.6771 -89.6771 -5.0425 -5.0425 9.9239 9.9239 9.9560 9.9560 9.9614 9.9614 14.1191 14.1191 14.1207 14.1207 14.1380 14.1380 16.7426 16.7426 k = 0.0238 0.0137 0.0097 ( 1687 PWs) bands (ev): -89.7132 -89.7132 -89.6772 -89.6772 -5.0375 -5.0375 9.8720 9.8720 9.9447 9.9447 9.9505 9.9505 14.1350 14.1350 14.1366 14.1366 14.1754 14.1754 16.7543 16.7543 k = 0.0317 0.0183 0.0130 ( 1687 PWs) bands (ev): -89.7131 -89.7131 -89.6772 -89.6772 -5.0305 -5.0305 9.8007 9.8007 9.9295 9.9295 9.9354 9.9354 14.1570 14.1570 14.1586 14.1586 14.2258 14.2258 16.7706 16.7706 k = 0.0397 0.0229 0.0162 ( 1684 PWs) bands (ev): -89.7131 -89.7131 -89.6773 -89.6773 -5.0214 -5.0214 9.7120 9.7120 9.9104 9.9104 9.9162 9.9162 14.1849 14.1849 14.1865 14.1865 14.2875 14.2875 16.7918 16.7918 k = 0.0476 0.0275 0.0194 ( 1684 PWs) bands (ev): -89.7130 -89.7130 -89.6773 -89.6773 -5.0104 -5.0104 9.6077 9.6077 9.8875 9.8875 9.8933 9.8933 14.2183 14.2183 14.2199 14.2199 14.3585 14.3585 16.8177 16.8177 k = 0.0556 0.0321 0.0227 ( 1687 PWs) bands (ev): -89.7129 -89.7129 -89.6774 -89.6774 -4.9973 -4.9973 9.4896 9.4896 9.8610 9.8610 9.8669 9.8669 14.2569 14.2569 14.2586 14.2586 14.4370 14.4370 16.8486 16.8486 k = 0.0635 0.0367 0.0259 ( 1693 PWs) bands (ev): -89.7129 -89.7129 -89.6775 -89.6775 -4.9823 -4.9823 9.3594 9.3594 9.8313 9.8313 9.8371 9.8371 14.3003 14.3003 14.3020 14.3020 14.5210 14.5210 16.8843 16.8843 k = 0.0714 0.0412 0.0292 ( 1693 PWs) bands (ev): -89.7128 -89.7128 -89.6776 -89.6776 -4.9652 -4.9652 9.2188 9.2188 9.7986 9.7986 9.8044 9.8044 14.3481 14.3481 14.3499 14.3499 14.6088 14.6088 16.9250 16.9250 k = 0.0794 0.0458 0.0324 ( 1705 PWs) bands (ev): -89.7127 -89.7127 -89.6777 -89.6777 -4.9462 -4.9462 9.0693 9.0693 9.7632 9.7632 9.7690 9.7690 14.3998 14.3998 14.4016 14.4016 14.6987 14.6987 16.9707 16.9707 k = 0.0873 0.0504 0.0356 ( 1699 PWs) bands (ev): -89.7125 -89.7125 -89.6778 -89.6778 -4.9251 -4.9251 8.9121 8.9121 9.7255 9.7255 9.7312 9.7312 14.4550 14.4550 14.4568 14.4568 14.7896 14.7896 17.0212 17.0212 k = 0.0952 0.0550 0.0389 ( 1705 PWs) bands (ev): -89.7124 -89.7124 -89.6779 -89.6779 -4.9021 -4.9021 8.7485 8.7485 9.6856 9.6856 9.6912 9.6912 14.5130 14.5130 14.5148 14.5148 14.8802 14.8802 17.0765 17.0765 k = 0.1032 0.0596 0.0421 ( 1705 PWs) bands (ev): -89.7123 -89.7123 -89.6781 -89.6781 -4.8771 -4.8771 8.5795 8.5795 9.6439 9.6439 9.6495 9.6495 14.5734 14.5734 14.5753 14.5753 14.9695 14.9695 17.1365 17.1365 k = 0.1111 0.0642 0.0454 ( 1705 PWs) bands (ev): -89.7121 -89.7121 -89.6782 -89.6782 -4.8501 -4.8501 8.4059 8.4059 9.6006 9.6006 9.6062 9.6062 14.6356 14.6356 14.6376 14.6376 15.0569 15.0569 17.2008 17.2008 k = 0.1190 0.0687 0.0486 ( 1705 PWs) bands (ev): -89.7119 -89.7119 -89.6783 -89.6783 -4.8212 -4.8212 8.2285 8.2285 9.5561 9.5561 9.5616 9.5616 14.6992 14.6992 14.7011 14.7011 15.1418 15.1418 17.2693 17.2693 k = 0.1270 0.0733 0.0518 ( 1705 PWs) bands (ev): -89.7118 -89.7118 -89.6785 -89.6785 -4.7903 -4.7903 8.0479 8.0479 9.5105 9.5105 9.5159 9.5159 14.7634 14.7634 14.7654 14.7654 15.2238 15.2238 17.3414 17.3414 k = 0.1349 0.0779 0.0551 ( 1705 PWs) bands (ev): -89.7116 -89.7116 -89.6787 -89.6787 -4.7574 -4.7574 7.8649 7.8649 9.4641 9.4641 9.4695 9.4695 14.8278 14.8278 14.8299 14.8299 15.3027 15.3027 17.4168 17.4168 k = 0.1429 0.0825 0.0583 ( 1705 PWs) bands (ev): -89.7114 -89.7114 -89.6789 -89.6789 -4.7226 -4.7226 7.6798 7.6798 9.4170 9.4170 9.4224 9.4224 14.8918 14.8918 14.8939 14.8939 15.3784 15.3784 17.4949 17.4949 k = 0.1508 0.0871 0.0616 ( 1699 PWs) bands (ev): -89.7112 -89.7112 -89.6791 -89.6791 -4.6859 -4.6859 7.4931 7.4931 9.3696 9.3696 9.3750 9.3750 14.9548 14.9548 14.9569 14.9569 15.4510 15.4510 17.5754 17.5754 k = 0.1587 0.0916 0.0648 ( 1699 PWs) bands (ev): -89.7110 -89.7110 -89.6793 -89.6793 -4.6472 -4.6472 7.3052 7.3052 9.3219 9.3219 9.3273 9.3273 15.0162 15.0162 15.0184 15.0184 15.5205 15.5205 17.6577 17.6577 k = 0.1667 0.0962 0.0680 ( 1687 PWs) bands (ev): -89.7107 -89.7107 -89.6795 -89.6795 -4.6066 -4.6066 7.1164 7.1164 9.2742 9.2742 9.2795 9.2795 15.0756 15.0756 15.0777 15.0777 15.5871 15.5871 17.7412 17.7412 k = 0.1746 0.1008 0.0713 ( 1699 PWs) bands (ev): -89.7105 -89.7105 -89.6797 -89.6797 -4.5642 -4.5642 6.9272 6.9272 9.2266 9.2266 9.2318 9.2318 15.1322 15.1322 15.1344 15.1344 15.6509 15.6509 17.8254 17.8254 k = 0.1825 0.1054 0.0745 ( 1699 PWs) bands (ev): -89.7102 -89.7102 -89.6799 -89.6799 -4.5199 -4.5199 6.7376 6.7376 9.1792 9.1792 9.1844 9.1844 15.1857 15.1857 15.1879 15.1879 15.7122 15.7122 17.9100 17.9100 k = 0.1905 0.1100 0.0778 ( 1690 PWs) bands (ev): -89.7100 -89.7100 -89.6802 -89.6802 -4.4737 -4.4737 6.5481 6.5481 9.1321 9.1321 9.1373 9.1373 15.2356 15.2356 15.2378 15.2378 15.7713 15.7713 17.9944 17.9944 k = 0.1984 0.1146 0.0810 ( 1690 PWs) bands (ev): -89.7097 -89.7097 -89.6804 -89.6804 -4.4256 -4.4256 6.3588 6.3588 9.0855 9.0855 9.0907 9.0907 15.2814 15.2814 15.2835 15.2835 15.8282 15.8282 18.0784 18.0784 k = 0.2063 0.1191 0.0842 ( 1690 PWs) bands (ev): -89.7094 -89.7094 -89.6807 -89.6807 -4.3758 -4.3758 6.1700 6.1700 9.0395 9.0395 9.0446 9.0446 15.3227 15.3227 15.3248 15.3248 15.8831 15.8831 18.1615 18.1615 k = 0.2143 0.1237 0.0875 ( 1678 PWs) bands (ev): -89.7091 -89.7091 -89.6809 -89.6809 -4.3241 -4.3241 5.9818 5.9818 8.9942 8.9942 8.9993 8.9993 15.3592 15.3592 15.3614 15.3614 15.9365 15.9365 18.2434 18.2434 k = 0.2222 0.1283 0.0907 ( 1678 PWs) bands (ev): -89.7089 -89.7089 -89.6812 -89.6812 -4.2707 -4.2707 5.7945 5.7945 8.9496 8.9496 8.9546 8.9546 15.3908 15.3908 15.3929 15.3929 15.9881 15.9881 18.3240 18.3240 k = 0.2302 0.1329 0.0940 ( 1678 PWs) bands (ev): -89.7086 -89.7086 -89.6815 -89.6815 -4.2155 -4.2155 5.6081 5.6081 8.9058 8.9058 8.9108 8.9108 15.4171 15.4171 15.4193 15.4193 16.0384 16.0384 18.4029 18.4029 k = 0.2381 0.1375 0.0972 ( 1685 PWs) bands (ev): -89.7083 -89.7083 -89.6818 -89.6818 -4.1587 -4.1587 5.4229 5.4229 8.8629 8.8629 8.8679 8.8679 15.4383 15.4383 15.4404 15.4404 16.0873 16.0873 18.4802 18.4802 k = 0.2460 0.1420 0.1004 ( 1679 PWs) bands (ev): -89.7079 -89.7079 -89.6821 -89.6821 -4.1001 -4.1001 5.2389 5.2389 8.8209 8.8209 8.8259 8.8259 15.4542 15.4542 15.4563 15.4563 16.1351 16.1351 18.5555 18.5555 k = 0.2540 0.1466 0.1037 ( 1679 PWs) bands (ev): -89.7076 -89.7076 -89.6824 -89.6824 -4.0399 -4.0399 5.0565 5.0565 8.7800 8.7800 8.7850 8.7850 15.4651 15.4651 15.4671 15.4671 16.1817 16.1817 18.6288 18.6288 k = 0.2619 0.1512 0.1069 ( 1673 PWs) bands (ev): -89.7073 -89.7073 -89.6827 -89.6827 -3.9782 -3.9782 4.8756 4.8756 8.7401 8.7401 8.7451 8.7451 15.4710 15.4710 15.4730 15.4730 16.2272 16.2272 18.7000 18.7000 k = 0.2698 0.1558 0.1102 ( 1673 PWs) bands (ev): -89.7069 -89.7069 -89.6830 -89.6830 -3.9149 -3.9149 4.6964 4.6964 8.7013 8.7013 8.7063 8.7063 15.4722 15.4722 15.4741 15.4741 16.2717 16.2717 18.7691 18.7691 k = 0.2778 0.1604 0.1134 ( 1673 PWs) bands (ev): -89.7066 -89.7066 -89.6834 -89.6834 -3.8501 -3.8501 4.5191 4.5191 8.6637 8.6637 8.6686 8.6686 15.4691 15.4691 15.4709 15.4709 16.3151 16.3151 18.8361 18.8361 k = 0.2857 0.1650 0.1166 ( 1670 PWs) bands (ev): -89.7062 -89.7062 -89.6837 -89.6837 -3.7838 -3.7838 4.3439 4.3439 8.6272 8.6272 8.6321 8.6321 15.4619 15.4619 15.4637 15.4637 16.3576 16.3576 18.9008 18.9008 k = 0.2937 0.1695 0.1199 ( 1682 PWs) bands (ev): -89.7059 -89.7059 -89.6841 -89.6841 -3.7163 -3.7163 4.1707 4.1707 8.5919 8.5919 8.5968 8.5968 15.4510 15.4510 15.4528 15.4528 16.3991 16.3991 18.9633 18.9633 k = 0.3016 0.1741 0.1231 ( 1682 PWs) bands (ev): -89.7055 -89.7055 -89.6844 -89.6844 -3.6474 -3.6474 3.9998 3.9998 8.5578 8.5578 8.5627 8.5627 15.4370 15.4370 15.4387 15.4387 16.4396 16.4396 19.0236 19.0236 k = 0.3095 0.1787 0.1264 ( 1682 PWs) bands (ev): -89.7051 -89.7051 -89.6848 -89.6848 -3.5774 -3.5774 3.8314 3.8314 8.5250 8.5250 8.5299 8.5299 15.4200 15.4200 15.4218 15.4218 16.4790 16.4790 19.0817 19.0817 k = 0.3175 0.1833 0.1296 ( 1682 PWs) bands (ev): -89.7047 -89.7047 -89.6852 -89.6852 -3.5063 -3.5063 3.6656 3.6656 8.4935 8.4935 8.4983 8.4983 15.4007 15.4007 15.4024 15.4024 16.5174 16.5174 19.1376 19.1376 k = 0.3254 0.1879 0.1328 ( 1682 PWs) bands (ev): -89.7043 -89.7043 -89.6855 -89.6855 -3.4342 -3.4342 3.5025 3.5025 8.4632 8.4632 8.4680 8.4680 15.3794 15.3794 15.3810 15.3810 16.5548 16.5548 19.1912 19.1912 k = 0.3333 0.1925 0.1361 ( 1688 PWs) bands (ev): -89.7039 -89.7039 -89.6859 -89.6859 -3.3613 -3.3613 3.3423 3.3423 8.4342 8.4342 8.4391 8.4391 15.3564 15.3564 15.3580 15.3580 16.5910 16.5910 19.2426 19.2426 k = 0.3413 0.1970 0.1393 ( 1676 PWs) bands (ev): -89.7035 -89.7035 -89.6863 -89.6863 -3.2877 -3.2877 3.1853 3.1853 8.4066 8.4066 8.4114 8.4114 15.3323 15.3323 15.3338 15.3338 16.6260 16.6260 19.2919 19.2919 k = 0.3492 0.2016 0.1426 ( 1676 PWs) bands (ev): -89.7031 -89.7031 -89.6867 -89.6867 -3.2135 -3.2135 3.0315 3.0315 8.3802 8.3802 8.3851 8.3851 15.3072 15.3072 15.3088 15.3088 16.6598 16.6598 19.3389 19.3389 k = 0.3571 0.2062 0.1458 ( 1676 PWs) bands (ev): -89.7027 -89.7027 -89.6871 -89.6871 -3.1391 -3.1391 2.8814 2.8814 8.3552 8.3552 8.3600 8.3600 15.2817 15.2817 15.2832 15.2832 16.6924 16.6924 19.3836 19.3836 k = 0.3651 0.2108 0.1490 ( 1676 PWs) bands (ev): -89.7023 -89.7023 -89.6875 -89.6875 -3.0645 -3.0645 2.7350 2.7350 8.3316 8.3316 8.3364 8.3364 15.2559 15.2559 15.2574 15.2574 16.7236 16.7236 19.4262 19.4262 k = 0.3730 0.2154 0.1523 ( 1673 PWs) bands (ev): -89.7019 -89.7019 -89.6879 -89.6879 -2.9900 -2.9900 2.5927 2.5927 8.3092 8.3092 8.3140 8.3140 15.2302 15.2302 15.2316 15.2316 16.7535 16.7535 19.4665 19.4665 k = 0.3810 0.2199 0.1555 ( 1679 PWs) bands (ev): -89.7015 -89.7015 -89.6883 -89.6883 -2.9160 -2.9160 2.4548 2.4548 8.2883 8.2883 8.2930 8.2930 15.2049 15.2049 15.2063 15.2063 16.7819 16.7819 19.5046 19.5046 k = 0.3889 0.2245 0.1588 ( 1679 PWs) bands (ev): -89.7011 -89.7011 -89.6887 -89.6887 -2.8426 -2.8426 2.3216 2.3216 8.2686 8.2686 8.2734 8.2734 15.1802 15.1802 15.1815 15.1815 16.8088 16.8088 19.5404 19.5404 k = 0.3968 0.2291 0.1620 ( 1685 PWs) bands (ev): -89.7006 -89.7006 -89.6891 -89.6891 -2.7704 -2.7704 2.1936 2.1936 8.2504 8.2504 8.2551 8.2551 15.1562 15.1562 15.1576 15.1576 16.8341 16.8341 19.5739 19.5739 k = 0.4048 0.2337 0.1652 ( 1685 PWs) bands (ev): -89.7002 -89.7002 -89.6895 -89.6895 -2.6997 -2.6997 2.0711 2.0711 8.2334 8.2334 8.2382 8.2382 15.1334 15.1334 15.1347 15.1347 16.8579 16.8579 19.6051 19.6051 k = 0.4127 0.2383 0.1685 ( 1685 PWs) bands (ev): -89.6998 -89.6998 -89.6900 -89.6900 -2.6310 -2.6310 1.9547 1.9547 8.2179 8.2179 8.2226 8.2226 15.1117 15.1117 15.1130 15.1130 16.8799 16.8799 19.6340 19.6340 k = 0.4206 0.2429 0.1717 ( 1679 PWs) bands (ev): -89.6993 -89.6993 -89.6904 -89.6904 -2.5648 -2.5648 1.8449 1.8449 8.2037 8.2037 8.2084 8.2084 15.0914 15.0914 15.0927 15.0927 16.9003 16.9003 19.6605 19.6605 k = 0.4286 0.2474 0.1750 ( 1679 PWs) bands (ev): -89.6989 -89.6989 -89.6908 -89.6908 -2.5017 -2.5017 1.7423 1.7423 8.1908 8.1908 8.1956 8.1956 15.0726 15.0726 15.0739 15.0739 16.9188 16.9188 19.6846 19.6846 k = 0.4365 0.2520 0.1782 ( 1685 PWs) bands (ev): -89.6984 -89.6984 -89.6913 -89.6913 -2.4423 -2.4423 1.6476 1.6476 8.1793 8.1793 8.1841 8.1841 15.0555 15.0555 15.0567 15.0567 16.9356 16.9356 19.7062 19.7062 k = 0.4444 0.2566 0.1814 ( 1685 PWs) bands (ev): -89.6980 -89.6980 -89.6917 -89.6917 -2.3874 -2.3874 1.5614 1.5614 8.1691 8.1691 8.1739 8.1739 15.0401 15.0401 15.0413 15.0413 16.9504 16.9504 19.7254 19.7254 k = 0.4524 0.2612 0.1847 ( 1685 PWs) bands (ev): -89.6975 -89.6975 -89.6922 -89.6922 -2.3377 -2.3377 1.4846 1.4846 8.1604 8.1604 8.1651 8.1651 15.0266 15.0266 15.0278 15.0278 16.9634 16.9634 19.7421 19.7421 k = 0.4603 0.2658 0.1879 ( 1685 PWs) bands (ev): -89.6971 -89.6971 -89.6926 -89.6926 -2.2940 -2.2940 1.4179 1.4179 8.1529 8.1529 8.1577 8.1577 15.0150 15.0150 15.0162 15.0162 16.9745 16.9745 19.7563 19.7563 k = 0.4683 0.2703 0.1912 ( 1685 PWs) bands (ev): -89.6966 -89.6966 -89.6930 -89.6930 -2.2569 -2.2569 1.3620 1.3620 8.1468 8.1468 8.1516 8.1516 15.0054 15.0054 15.0067 15.0067 16.9835 16.9835 19.7679 19.7679 k = 0.4762 0.2749 0.1944 ( 1685 PWs) bands (ev): -89.6962 -89.6962 -89.6935 -89.6935 -2.2272 -2.2272 1.3177 1.3177 8.1421 8.1421 8.1469 8.1469 14.9980 14.9980 14.9992 14.9992 16.9906 16.9906 19.7770 19.7770 k = 0.4841 0.2795 0.1976 ( 1694 PWs) bands (ev): -89.6957 -89.6957 -89.6939 -89.6939 -2.2055 -2.2055 1.2855 1.2855 8.1387 8.1387 8.1435 8.1435 14.9926 14.9926 14.9938 14.9938 16.9957 16.9957 19.7835 19.7835 k = 0.4921 0.2841 0.2009 ( 1694 PWs) bands (ev): -89.6953 -89.6953 -89.6944 -89.6944 -2.1923 -2.1923 1.2661 1.2661 8.1367 8.1367 8.1414 8.1414 14.9893 14.9893 14.9905 14.9905 16.9987 16.9987 19.7874 19.7874 k = 0.5000 0.2887 0.2041 ( 1694 PWs) bands (ev): -89.6948 -89.6948 -89.6948 -89.6948 -2.1878 -2.1878 1.2595 1.2595 8.1360 8.1360 8.1408 8.1408 14.9882 14.9882 14.9894 14.9894 16.9998 16.9998 19.7887 19.7887 k = 0.5000 0.2887 0.2041 ( 1694 PWs) bands (ev): -89.6948 -89.6948 -89.6948 -89.6948 -2.1878 -2.1878 1.2595 1.2595 8.1360 8.1360 8.1408 8.1408 14.9882 14.9882 14.9894 14.9894 16.9998 16.9998 19.7887 19.7887 k = 0.5028 0.2807 0.2087 ( 1694 PWs) bands (ev): -89.6948 -89.6948 -89.6948 -89.6948 -2.1871 -2.1871 1.2605 1.2605 8.1315 8.1315 8.1370 8.1370 14.9886 14.9886 14.9942 14.9942 17.0031 17.0031 19.7920 19.7920 k = 0.5056 0.2726 0.2132 ( 1694 PWs) bands (ev): -89.6948 -89.6948 -89.6948 -89.6948 -2.1849 -2.1849 1.2636 1.2636 8.1160 8.1160 8.1278 8.1278 14.9879 14.9879 15.0100 15.0100 17.0132 17.0132 19.8021 19.8021 k = 0.5083 0.2646 0.2177 ( 1693 PWs) bands (ev): -89.6948 -89.6948 -89.6948 -89.6948 -2.1812 -2.1812 1.2687 1.2687 8.0892 8.0892 8.1138 8.1138 14.9866 14.9866 15.0364 15.0364 17.0300 17.0300 19.8186 19.8186 k = 0.5111 0.2566 0.2223 ( 1691 PWs) bands (ev): -89.6948 -89.6948 -89.6948 -89.6948 -2.1761 -2.1761 1.2759 1.2759 8.0516 8.0516 8.0947 8.0947 14.9842 14.9842 15.0731 15.0731 17.0539 17.0539 19.8415 19.8415 k = 0.5139 0.2486 0.2268 ( 1695 PWs) bands (ev): -89.6948 -89.6948 -89.6948 -89.6948 -2.1695 -2.1695 1.2851 1.2851 8.0039 8.0039 8.0705 8.0705 14.9805 14.9805 15.1199 15.1199 17.0849 17.0849 19.8703 19.8703 k = 0.5167 0.2406 0.2313 ( 1691 PWs) bands (ev): -89.6948 -89.6948 -89.6948 -89.6948 -2.1615 -2.1615 1.2964 1.2964 7.9465 7.9465 8.0415 8.0415 14.9750 14.9750 15.1767 15.1767 17.1233 17.1233 19.9048 19.9048 k = 0.5194 0.2325 0.2359 ( 1693 PWs) bands (ev): -89.6949 -89.6949 -89.6948 -89.6948 -2.1521 -2.1521 1.3097 1.3097 7.8800 7.8800 8.0079 8.0079 14.9673 14.9673 15.2431 15.2431 17.1692 17.1692 19.9443 19.9443 k = 0.5222 0.2245 0.2404 ( 1695 PWs) bands (ev): -89.6949 -89.6949 -89.6948 -89.6948 -2.1413 -2.1413 1.3250 1.3250 7.8047 7.8047 7.9701 7.9701 14.9570 14.9570 15.3187 15.3187 17.2225 17.2225 19.9884 19.9884 k = 0.5250 0.2165 0.2449 ( 1694 PWs) bands (ev): -89.6949 -89.6949 -89.6948 -89.6948 -2.1290 -2.1290 1.3424 1.3424 7.7215 7.7215 7.9282 7.9282 14.9439 14.9439 15.4034 15.4034 17.2835 17.2835 20.0364 20.0364 k = 0.5278 0.2085 0.2495 ( 1688 PWs) bands (ev): -89.6949 -89.6949 -89.6948 -89.6948 -2.1154 -2.1154 1.3618 1.3618 7.6308 7.6308 7.8827 7.8827 14.9277 14.9277 15.4967 15.4967 17.3519 17.3519 20.0877 20.0877 k = 0.5306 0.2005 0.2540 ( 1687 PWs) bands (ev): -89.6949 -89.6949 -89.6948 -89.6948 -2.1004 -2.1004 1.3833 1.3833 7.5333 7.5333 7.8340 7.8340 14.9082 14.9082 15.5982 15.5982 17.4275 17.4275 20.1414 20.1414 k = 0.5333 0.1925 0.2586 ( 1689 PWs) bands (ev): -89.6949 -89.6949 -89.6948 -89.6948 -2.0840 -2.0840 1.4068 1.4068 7.4296 7.4296 7.7823 7.7823 14.8854 14.8854 15.7077 15.7077 17.5100 17.5100 20.1966 20.1966 k = 0.5361 0.1844 0.2631 ( 1695 PWs) bands (ev): -89.6949 -89.6949 -89.6948 -89.6948 -2.0664 -2.0664 1.4322 1.4322 7.3204 7.3204 7.7280 7.7280 14.8594 14.8594 15.8247 15.8247 17.5990 17.5990 20.2523 20.2523 k = 0.5389 0.1764 0.2676 ( 1695 PWs) bands (ev): -89.6949 -89.6949 -89.6947 -89.6947 -2.0475 -2.0475 1.4597 1.4597 7.2061 7.2061 7.6714 7.6714 14.8302 14.8302 15.9489 15.9489 17.6942 17.6942 20.3076 20.3076 k = 0.5417 0.1684 0.2722 ( 1694 PWs) bands (ev): -89.6949 -89.6949 -89.6947 -89.6947 -2.0273 -2.0273 1.4892 1.4892 7.0875 7.0875 7.6129 7.6129 14.7980 14.7980 16.0799 16.0799 17.7951 17.7951 20.3611 20.3611 k = 0.5444 0.1604 0.2767 ( 1694 PWs) bands (ev): -89.6949 -89.6949 -89.6947 -89.6947 -2.0060 -2.0060 1.5207 1.5207 6.9650 6.9650 7.5528 7.5528 14.7629 14.7629 16.2174 16.2174 17.9012 17.9012 20.4116 20.4116 k = 0.5472 0.1524 0.2812 ( 1692 PWs) bands (ev): -89.6950 -89.6950 -89.6947 -89.6947 -1.9834 -1.9834 1.5542 1.5542 6.8392 6.8392 7.4913 7.4913 14.7253 14.7253 16.3612 16.3612 18.0120 18.0120 20.4577 20.4577 k = 0.5500 0.1443 0.2858 ( 1696 PWs) bands (ev): -89.6950 -89.6950 -89.6946 -89.6946 -1.9598 -1.9598 1.5897 1.5897 6.7106 6.7106 7.4288 7.4288 14.6852 14.6852 16.5108 16.5108 18.1269 18.1269 20.4978 20.4978 k = 0.5528 0.1363 0.2903 ( 1694 PWs) bands (ev): -89.6950 -89.6950 -89.6946 -89.6946 -1.9351 -1.9351 1.6271 1.6271 6.5796 6.5796 7.3655 7.3655 14.6430 14.6430 16.6660 16.6660 18.2455 18.2455 20.5303 20.5303 k = 0.5556 0.1283 0.2948 ( 1694 PWs) bands (ev): -89.6951 -89.6951 -89.6946 -89.6946 -1.9093 -1.9093 1.6665 1.6665 6.4468 6.4468 7.3017 7.3017 14.5988 14.5988 16.8264 16.8264 18.3672 18.3672 20.5536 20.5536 k = 0.5583 0.1203 0.2994 ( 1694 PWs) bands (ev): -89.6951 -89.6951 -89.6945 -89.6945 -1.8826 -1.8826 1.7078 1.7078 6.3125 6.3125 7.2375 7.2375 14.5528 14.5528 16.9919 16.9919 18.4917 18.4917 20.5664 20.5664 k = 0.5611 0.1123 0.3039 ( 1693 PWs) bands (ev): -89.6951 -89.6951 -89.6945 -89.6945 -1.8551 -1.8551 1.7511 1.7511 6.1771 6.1771 7.1732 7.1732 14.5053 14.5053 17.1622 17.1622 18.6182 18.6182 20.5673 20.5673 k = 0.5639 0.1042 0.3085 ( 1691 PWs) bands (ev): -89.6952 -89.6952 -89.6944 -89.6944 -1.8267 -1.8267 1.7962 1.7962 6.0412 6.0412 7.1091 7.1091 14.4564 14.4564 17.3370 17.3370 18.7464 18.7464 20.5557 20.5557 k = 0.5667 0.0962 0.3130 ( 1691 PWs) bands (ev): -89.6952 -89.6952 -89.6944 -89.6944 -1.7976 -1.7976 1.8433 1.8433 5.9050 5.9050 7.0452 7.0452 14.4064 14.4064 17.5161 17.5161 18.8754 18.8754 20.5315 20.5315 k = 0.5694 0.0882 0.3175 ( 1696 PWs) bands (ev): -89.6953 -89.6953 -89.6943 -89.6943 -1.7678 -1.7678 1.8922 1.8922 5.7689 5.7689 6.9818 6.9818 14.3552 14.3552 17.6992 17.6992 19.0046 19.0046 20.4952 20.4952 k = 0.5722 0.0802 0.3221 ( 1700 PWs) bands (ev): -89.6953 -89.6953 -89.6943 -89.6943 -1.7375 -1.7375 1.9430 1.9430 5.6333 5.6333 6.9190 6.9190 14.3032 14.3032 17.8862 17.8862 19.1327 19.1327 20.4482 20.4482 k = 0.5750 0.0722 0.3266 ( 1698 PWs) bands (ev): -89.6954 -89.6954 -89.6942 -89.6942 -1.7068 -1.7068 1.9956 1.9956 5.4985 5.4985 6.8570 6.8570 14.2504 14.2504 18.0768 18.0768 19.2583 19.2583 20.3932 20.3932 k = 0.5778 0.0642 0.3311 ( 1696 PWs) bands (ev): -89.6954 -89.6954 -89.6941 -89.6941 -1.6758 -1.6758 2.0500 2.0500 5.3648 5.3648 6.7959 6.7959 14.1970 14.1970 18.2708 18.2708 19.3783 19.3783 20.3338 20.3338 k = 0.5806 0.0561 0.3357 ( 1694 PWs) bands (ev): -89.6955 -89.6955 -89.6940 -89.6940 -1.6446 -1.6446 2.1062 2.1062 5.2327 5.2327 6.7358 6.7358 14.1431 14.1431 18.4679 18.4679 19.4876 19.4876 20.2764 20.2764 k = 0.5833 0.0481 0.3402 ( 1692 PWs) bands (ev): -89.6956 -89.6956 -89.6940 -89.6940 -1.6134 -1.6134 2.1641 2.1641 5.1025 5.1025 6.6768 6.6768 14.0888 14.0888 18.6681 18.6681 19.5763 19.5763 20.2321 20.2321 k = 0.5861 0.0401 0.3447 ( 1694 PWs) bands (ev): -89.6957 -89.6957 -89.6939 -89.6939 -1.5823 -1.5823 2.2236 2.2236 4.9745 4.9745 6.6190 6.6190 14.0342 14.0342 18.8709 18.8709 19.6281 19.6281 20.2182 20.2182 k = 0.5889 0.0321 0.3493 ( 1690 PWs) bands (ev): -89.6957 -89.6957 -89.6938 -89.6938 -1.5516 -1.5516 2.2848 2.2848 4.8490 4.8490 6.5626 6.5626 13.9793 13.9793 19.0763 19.0763 19.6292 19.6292 20.2494 20.2494 k = 0.5917 0.0241 0.3538 ( 1690 PWs) bands (ev): -89.6958 -89.6958 -89.6937 -89.6937 -1.5213 -1.5213 2.3475 2.3475 4.7266 4.7266 6.5077 6.5077 13.9244 13.9244 19.2839 19.2839 19.5837 19.5837 20.3220 20.3220 k = 0.5944 0.0160 0.3584 ( 1686 PWs) bands (ev): -89.6959 -89.6959 -89.6936 -89.6936 -1.4916 -1.4916 2.4117 2.4117 4.6074 4.6074 6.4542 6.4542 13.8694 13.8694 19.4932 19.4932 19.5080 19.5080 20.4203 20.4203 k = 0.5972 0.0080 0.3629 ( 1686 PWs) bands (ev): -89.6960 -89.6960 -89.6935 -89.6935 -1.4629 -1.4629 2.4772 2.4772 4.4920 4.4920 6.4023 6.4023 13.8145 13.8145 19.4149 19.4149 19.7045 19.7045 20.5314 20.5314 k = 0.6000-0.0000 0.3674 ( 1680 PWs) bands (ev): -89.6961 -89.6961 -89.6934 -89.6934 -1.4353 -1.4353 2.5440 2.5440 4.3809 4.3809 6.3521 6.3521 13.7597 13.7597 19.3120 19.3120 19.9167 19.9167 20.6481 20.6481 k = 0.6028-0.0080 0.3720 ( 1684 PWs) bands (ev): -89.6962 -89.6962 -89.6933 -89.6933 -1.4091 -1.4091 2.6118 2.6118 4.2744 4.2744 6.3036 6.3036 13.7051 13.7051 19.2031 19.2031 20.1295 20.1295 20.7662 20.7662 k = 0.6056-0.0160 0.3765 ( 1684 PWs) bands (ev): -89.6963 -89.6963 -89.6932 -89.6932 -1.3846 -1.3846 2.6805 2.6805 4.1732 4.1732 6.2569 6.2569 13.6509 13.6509 19.0906 19.0906 20.3421 20.3421 20.8830 20.8830 k = 0.6083-0.0241 0.3810 ( 1684 PWs) bands (ev): -89.6964 -89.6964 -89.6931 -89.6931 -1.3620 -1.3620 2.7496 2.7496 4.0779 4.0779 6.2120 6.2120 13.5970 13.5970 18.9758 18.9758 20.5534 20.5534 20.9965 20.9965 k = 0.6111-0.0321 0.3856 ( 1682 PWs) bands (ev): -89.6965 -89.6965 -89.6929 -89.6929 -1.3417 -1.3417 2.8189 2.8189 3.9893 3.9893 6.1690 6.1690 13.5436 13.5436 18.8598 18.8598 20.7617 20.7617 21.1050 21.1050 k = 0.6139-0.0401 0.3901 ( 1678 PWs) bands (ev): -89.6967 -89.6967 -89.6928 -89.6928 -1.3238 -1.3238 2.8876 2.8876 3.9083 3.9083 6.1279 6.1279 13.4907 13.4907 18.7430 18.7430 20.9640 20.9640 21.2070 21.2070 k = 0.6167-0.0481 0.3946 ( 1680 PWs) bands (ev): -89.6968 -89.6968 -89.6927 -89.6927 -1.3088 -1.3088 2.9548 2.9548 3.8364 3.8364 6.0888 6.0888 13.4384 13.4384 18.6261 18.6261 21.1550 21.1550 21.3010 21.3010 k = 0.6194-0.0561 0.3992 ( 1676 PWs) bands (ev): -89.6969 -89.6969 -89.6925 -89.6925 -1.2970 -1.2970 3.0190 3.0190 3.7752 3.7752 6.0518 6.0518 13.3869 13.3869 18.5094 18.5094 21.3255 21.3255 21.3855 21.3855 k = 0.6222-0.0642 0.4037 ( 1682 PWs) bands (ev): -89.6971 -89.6971 -89.6924 -89.6924 -1.2886 -1.2886 3.0780 3.0780 3.7272 3.7272 6.0167 6.0167 13.3361 13.3361 18.3931 18.3931 21.4584 21.4584 21.4620 21.4620 k = 0.6250-0.0722 0.4082 ( 1682 PWs) bands (ev): -89.6972 -89.6972 -89.6922 -89.6922 -1.2839 -1.2839 3.1287 3.1287 3.6959 3.6959 5.9838 5.9838 13.2862 13.2862 18.2776 18.2776 21.5217 21.5217 21.5469 21.5469 k = 0.6250-0.0722 0.4082 ( 1682 PWs) bands (ev): -89.6972 -89.6972 -89.6922 -89.6922 -1.2839 -1.2839 3.1287 3.1287 3.6959 3.6959 5.9838 5.9838 13.2862 13.2862 18.2776 18.2776 21.5217 21.5217 21.5469 21.5469 k = 0.6202-0.0694 0.4161 ( 1680 PWs) bands (ev): -89.6972 -89.6972 -89.6922 -89.6922 -1.2834 -1.2834 3.1298 3.1298 3.6965 3.6965 5.9784 5.9784 13.2936 13.2936 18.2786 18.2786 21.3745 21.3745 21.6927 21.6927 k = 0.6154-0.0666 0.4240 ( 1677 PWs) bands (ev): -89.6972 -89.6972 -89.6922 -89.6922 -1.2820 -1.2820 3.1330 3.1330 3.6981 3.6981 5.9624 5.9624 13.3158 13.3158 18.2816 18.2816 21.2143 21.2143 21.8486 21.8486 k = 0.6106-0.0638 0.4318 ( 1681 PWs) bands (ev): -89.6972 -89.6972 -89.6923 -89.6923 -1.2797 -1.2797 3.1384 3.1384 3.7009 3.7009 5.9359 5.9359 13.3524 13.3524 18.2867 18.2867 21.0531 21.0531 22.0025 22.0025 k = 0.6058-0.0611 0.4397 ( 1679 PWs) bands (ev): -89.6972 -89.6972 -89.6923 -89.6923 -1.2765 -1.2765 3.1458 3.1458 3.7049 3.7049 5.8993 5.8993 13.4030 13.4030 18.2938 18.2938 20.8914 20.8914 22.1405 22.1405 k = 0.6010-0.0583 0.4475 ( 1679 PWs) bands (ev): -89.6971 -89.6971 -89.6923 -89.6923 -1.2724 -1.2724 3.1554 3.1554 3.7099 3.7099 5.8533 5.8533 13.4670 13.4670 18.3029 18.3029 20.7296 20.7296 22.0529 22.0529 k = 0.5962-0.0555 0.4554 ( 1681 PWs) bands (ev): -89.6971 -89.6971 -89.6924 -89.6924 -1.2674 -1.2674 3.1672 3.1672 3.7161 3.7161 5.7983 5.7983 13.5436 13.5436 18.3141 18.3141 20.5681 20.5681 21.9566 21.9566 k = 0.5913-0.0527 0.4632 ( 1682 PWs) bands (ev): -89.6970 -89.6970 -89.6924 -89.6924 -1.2616 -1.2616 3.1810 3.1810 3.7233 3.7233 5.7352 5.7352 13.6321 13.6321 18.3272 18.3272 20.4072 20.4072 21.8537 21.8537 k = 0.5865-0.0500 0.4711 ( 1682 PWs) bands (ev): -89.6970 -89.6970 -89.6925 -89.6925 -1.2551 -1.2551 3.1969 3.1969 3.7318 3.7318 5.6647 5.6647 13.7314 13.7314 18.3425 18.3425 20.2475 20.2475 21.7458 21.7458 k = 0.5817-0.0472 0.4789 ( 1682 PWs) bands (ev): -89.6969 -89.6969 -89.6925 -89.6925 -1.2479 -1.2479 3.2149 3.2149 3.7413 3.7413 5.5876 5.5876 13.8405 13.8405 18.3596 18.3596 20.0894 20.0894 21.6340 21.6340 k = 0.5769-0.0444 0.4868 ( 1682 PWs) bands (ev): -89.6968 -89.6968 -89.6926 -89.6926 -1.2400 -1.2400 3.2350 3.2350 3.7520 3.7520 5.5047 5.5047 13.9583 13.9583 18.3787 18.3787 19.9336 19.9336 21.5190 21.5190 k = 0.5721-0.0416 0.4946 ( 1684 PWs) bands (ev): -89.6968 -89.6968 -89.6927 -89.6927 -1.2315 -1.2315 3.2571 3.2571 3.7638 3.7638 5.4168 5.4168 14.0836 14.0836 18.3995 18.3995 19.7809 19.7809 21.4015 21.4015 k = 0.5673-0.0389 0.5025 ( 1683 PWs) bands (ev): -89.6967 -89.6967 -89.6928 -89.6928 -1.2226 -1.2226 3.2812 3.2812 3.7767 3.7767 5.3248 5.3248 14.2153 14.2153 18.4216 18.4216 19.6322 19.6322 21.2818 21.2818 k = 0.5625-0.0361 0.5103 ( 1683 PWs) bands (ev): -89.6966 -89.6966 -89.6929 -89.6929 -1.2133 -1.2133 3.3073 3.3073 3.7907 3.7907 5.2294 5.2294 14.3519 14.3519 18.4445 18.4445 19.4889 19.4889 21.1604 21.1604 k = 0.5577-0.0333 0.5182 ( 1681 PWs) bands (ev): -89.6965 -89.6965 -89.6930 -89.6930 -1.2036 -1.2036 3.3353 3.3353 3.8059 3.8059 5.1315 5.1315 14.4920 14.4920 18.4670 18.4670 19.3532 19.3532 21.0374 21.0374 k = 0.5529-0.0305 0.5260 ( 1677 PWs) bands (ev): -89.6964 -89.6964 -89.6931 -89.6931 -1.1938 -1.1938 3.3651 3.3651 3.8223 3.8223 5.0317 5.0317 14.6342 14.6342 18.4868 18.4868 19.2283 19.2283 20.9132 20.9132 k = 0.5481-0.0278 0.5339 ( 1677 PWs) bands (ev): -89.6962 -89.6962 -89.6932 -89.6932 -1.1839 -1.1839 3.3968 3.3968 3.8397 3.8397 4.9308 4.9308 14.7766 14.7766 18.4997 18.4997 19.1197 19.1197 20.7880 20.7880 k = 0.5433-0.0250 0.5417 ( 1675 PWs) bands (ev): -89.6961 -89.6961 -89.6933 -89.6933 -1.1741 -1.1741 3.4301 3.4301 3.8584 3.8584 4.8295 4.8295 14.9174 14.9174 18.4989 18.4989 19.0357 19.0357 20.6619 20.6619 k = 0.5385-0.0222 0.5496 ( 1677 PWs) bands (ev): -89.6960 -89.6960 -89.6935 -89.6935 -1.1645 -1.1645 3.4650 3.4650 3.8781 3.8781 4.7286 4.7286 15.0544 15.0544 18.4764 18.4764 18.9861 18.9861 20.5352 20.5352 k = 0.5337-0.0194 0.5574 ( 1676 PWs) bands (ev): -89.6958 -89.6958 -89.6936 -89.6936 -1.1553 -1.1553 3.5013 3.5013 3.8990 3.8990 4.6288 4.6288 15.1852 15.1852 18.4301 18.4301 18.9750 18.9750 20.4078 20.4078 k = 0.5288-0.0167 0.5653 ( 1676 PWs) bands (ev): -89.6957 -89.6957 -89.6937 -89.6937 -1.1467 -1.1467 3.5386 3.5386 3.9211 3.9211 4.5309 4.5309 15.3071 15.3071 18.3677 18.3677 18.9969 18.9969 20.2801 20.2801 k = 0.5240-0.0139 0.5731 ( 1675 PWs) bands (ev): -89.6956 -89.6956 -89.6939 -89.6939 -1.1388 -1.1388 3.5766 3.5766 3.9443 3.9443 4.4359 4.4359 15.4172 15.4172 18.3006 18.3006 19.0434 19.0434 20.1521 20.1521 k = 0.5192-0.0111 0.5810 ( 1684 PWs) bands (ev): -89.6954 -89.6954 -89.6940 -89.6940 -1.1319 -1.1319 3.6145 3.6145 3.9686 3.9686 4.3449 4.3449 15.5122 15.5122 18.2376 18.2376 19.1083 19.1083 20.0238 20.0238 k = 0.5144-0.0083 0.5888 ( 1684 PWs) bands (ev): -89.6952 -89.6952 -89.6942 -89.6942 -1.1261 -1.1261 3.6510 3.6510 3.9941 3.9941 4.2598 4.2598 15.5893 15.5893 18.1845 18.1845 19.1886 19.1886 19.8956 19.8956 k = 0.5096-0.0056 0.5967 ( 1684 PWs) bands (ev): -89.6951 -89.6951 -89.6944 -89.6944 -1.1216 -1.1216 3.6838 3.6838 4.0208 4.0208 4.1834 4.1834 15.6458 15.6458 18.1451 18.1451 19.2828 19.2828 19.7673 19.7673 k = 0.5048-0.0028 0.6045 ( 1688 PWs) bands (ev): -89.6949 -89.6949 -89.6945 -89.6945 -1.1188 -1.1188 3.7087 3.7087 4.0486 4.0486 4.1202 4.1202 15.6799 15.6799 18.1213 18.1213 19.3904 19.3904 19.6392 19.6392 k = 0.5000 0.0000 0.6124 ( 1708 PWs) bands (ev): -89.6947 -89.6947 -89.6947 -89.6947 -1.1178 -1.1178 3.7187 3.7187 4.0764 4.0764 4.0788 4.0788 15.6912 15.6912 18.1135 18.1135 19.5110 19.5110 19.5117 19.5117 k = 0.5000 0.0000 0.6124 ( 1708 PWs) bands (ev): -89.6947 -89.6947 -89.6947 -89.6947 -1.1178 -1.1178 3.7187 3.7187 4.0764 4.0764 4.0788 4.0788 15.6912 15.6912 18.1135 18.1135 19.5110 19.5110 19.5117 19.5117 k = 0.5000 0.0056 0.6045 ( 1688 PWs) bands (ev): -89.6947 -89.6947 -89.6947 -89.6947 -1.1192 -1.1192 3.6958 3.6958 4.0808 4.0808 4.1018 4.1018 15.6897 15.6897 18.1070 18.1070 19.5143 19.5143 19.5194 19.5194 k = 0.5000 0.0111 0.5967 ( 1686 PWs) bands (ev): -89.6947 -89.6947 -89.6947 -89.6947 -1.1234 -1.1234 3.6395 3.6395 4.0904 4.0904 4.1618 4.1618 15.6853 15.6853 18.0879 18.0879 19.5231 19.5231 19.5429 19.5429 k = 0.5000 0.0167 0.5888 ( 1680 PWs) bands (ev): -89.6947 -89.6947 -89.6947 -89.6947 -1.1302 -1.1302 3.5674 3.5674 4.1064 4.1064 4.2400 4.2400 15.6779 15.6779 18.0573 18.0573 19.5376 19.5376 19.5808 19.5808 k = 0.5000 0.0222 0.5810 ( 1680 PWs) bands (ev): -89.6947 -89.6947 -89.6947 -89.6947 -1.1397 -1.1397 3.4887 3.4887 4.1287 4.1287 4.3273 4.3273 15.6678 15.6678 18.0170 18.0170 19.5576 19.5576 19.6313 19.6313 k = 0.5000 0.0278 0.5731 ( 1680 PWs) bands (ev): -89.6947 -89.6947 -89.6947 -89.6947 -1.1519 -1.1519 3.4073 3.4073 4.1571 4.1571 4.4197 4.4197 15.6549 15.6549 17.9687 17.9687 19.5831 19.5831 19.6926 19.6926 k = 0.5000 0.0333 0.5653 ( 1680 PWs) bands (ev): -89.6947 -89.6947 -89.6947 -89.6947 -1.1664 -1.1664 3.3250 3.3250 4.1916 4.1916 4.5154 4.5154 15.6396 15.6396 17.9141 17.9141 19.6137 19.6137 19.7631 19.7631 k = 0.5000 0.0389 0.5574 ( 1680 PWs) bands (ev): -89.6947 -89.6947 -89.6947 -89.6947 -1.1833 -1.1833 3.2429 3.2429 4.2321 4.2321 4.6133 4.6133 15.6220 15.6220 17.8547 17.8547 19.6492 19.6492 19.8410 19.8410 k = 0.5000 0.0444 0.5496 ( 1684 PWs) bands (ev): -89.6947 -89.6947 -89.6947 -89.6947 -1.2024 -1.2024 3.1613 3.1613 4.2783 4.2783 4.7130 4.7130 15.6022 15.6022 17.7918 17.7918 19.6892 19.6892 19.9252 19.9252 k = 0.5000 0.0500 0.5417 ( 1684 PWs) bands (ev): -89.6947 -89.6947 -89.6947 -89.6947 -1.2236 -1.2236 3.0807 3.0807 4.3301 4.3301 4.8141 4.8141 15.5806 15.5806 17.7262 17.7262 19.7335 19.7335 20.0145 20.0145 k = 0.5000 0.0555 0.5339 ( 1684 PWs) bands (ev): -89.6947 -89.6947 -89.6947 -89.6947 -1.2466 -1.2466 3.0011 3.0011 4.3873 4.3873 4.9163 4.9163 15.5573 15.5573 17.6588 17.6588 19.7815 19.7815 20.1080 20.1080 k = 0.5000 0.0611 0.5260 ( 1684 PWs) bands (ev): -89.6947 -89.6947 -89.6947 -89.6947 -1.2713 -1.2713 2.9229 2.9229 4.4496 4.4496 5.0194 5.0194 15.5326 15.5326 17.5902 17.5902 19.8330 19.8330 20.2049 20.2049 k = 0.5000 0.0666 0.5182 ( 1684 PWs) bands (ev): -89.6947 -89.6947 -89.6947 -89.6947 -1.2976 -1.2976 2.8460 2.8460 4.5170 4.5170 5.1233 5.1233 15.5068 15.5068 17.5209 17.5209 19.8873 19.8873 20.3044 20.3044 k = 0.5000 0.0722 0.5103 ( 1682 PWs) bands (ev): -89.6947 -89.6947 -89.6947 -89.6947 -1.3253 -1.3253 2.7706 2.7706 4.5891 4.5891 5.2278 5.2278 15.4800 15.4800 17.4512 17.4512 19.9440 19.9440 20.4056 20.4056 k = 0.5000 0.0777 0.5025 ( 1682 PWs) bands (ev): -89.6947 -89.6947 -89.6947 -89.6947 -1.3541 -1.3541 2.6968 2.6968 4.6658 4.6658 5.3328 5.3328 15.4525 15.4525 17.3814 17.3814 20.0027 20.0027 20.5076 20.5076 k = 0.5000 0.0833 0.4946 ( 1688 PWs) bands (ev): -89.6947 -89.6947 -89.6947 -89.6947 -1.3839 -1.3839 2.6245 2.6245 4.7468 4.7468 5.4382 5.4382 15.4245 15.4245 17.3118 17.3118 20.0626 20.0626 20.6087 20.6087 k = 0.5000 0.0888 0.4868 ( 1688 PWs) bands (ev): -89.6947 -89.6947 -89.6947 -89.6947 -1.4146 -1.4146 2.5538 2.5538 4.8319 4.8319 5.5438 5.5438 15.3963 15.3963 17.2424 17.2424 20.1232 20.1232 20.7066 20.7066 k = 0.5000 0.0944 0.4789 ( 1688 PWs) bands (ev): -89.6948 -89.6948 -89.6947 -89.6947 -1.4460 -1.4460 2.4848 2.4848 4.9209 4.9209 5.6495 5.6495 15.3680 15.3680 17.1734 17.1734 20.1839 20.1839 20.7960 20.7960 k = 0.5000 0.0999 0.4711 ( 1688 PWs) bands (ev): -89.6948 -89.6948 -89.6948 -89.6948 -1.4779 -1.4779 2.4175 2.4175 5.0135 5.0135 5.7552 5.7552 15.3398 15.3398 17.1048 17.1048 20.2440 20.2440 20.8656 20.8656 k = 0.5000 0.1055 0.4632 ( 1692 PWs) bands (ev): -89.6948 -89.6948 -89.6948 -89.6948 -1.5102 -1.5102 2.3519 2.3519 5.1095 5.1095 5.8608 5.8608 15.3119 15.3119 17.0368 17.0368 20.3026 20.3026 20.8901 20.8901 k = 0.5000 0.1110 0.4554 ( 1688 PWs) bands (ev): -89.6948 -89.6948 -89.6948 -89.6948 -1.5427 -1.5427 2.2881 2.2881 5.2088 5.2088 5.9661 5.9661 15.2845 15.2845 16.9694 16.9694 20.3591 20.3591 20.8366 20.8366 k = 0.5000 0.1166 0.4475 ( 1692 PWs) bands (ev): -89.6948 -89.6948 -89.6948 -89.6948 -1.5754 -1.5754 2.2260 2.2261 5.3109 5.3109 6.0710 6.0710 15.2577 15.2577 16.9025 16.9025 20.4126 20.4126 20.7075 20.7075 k = 0.5000 0.1221 0.4397 ( 1690 PWs) bands (ev): -89.6948 -89.6948 -89.6948 -89.6948 -1.6080 -1.6080 2.1658 2.1658 5.4159 5.4159 6.1753 6.1753 15.2316 15.2316 16.8361 16.8361 20.4621 20.4621 20.5367 20.5367 k = 0.5000 0.1277 0.4318 ( 1690 PWs) bands (ev): -89.6948 -89.6948 -89.6948 -89.6948 -1.6404 -1.6404 2.1074 2.1074 5.5233 5.5233 6.2788 6.2788 15.2065 15.2065 16.7701 16.7701 20.3475 20.3475 20.5069 20.5069 k = 0.5000 0.1332 0.4240 ( 1690 PWs) bands (ev): -89.6948 -89.6948 -89.6948 -89.6948 -1.6726 -1.6726 2.0508 2.0508 5.6329 5.6329 6.3816 6.3816 15.1823 15.1823 16.7045 16.7045 20.1508 20.1508 20.5459 20.5459 k = 0.5000 0.1388 0.4161 ( 1688 PWs) bands (ev): -89.6948 -89.6948 -89.6948 -89.6948 -1.7044 -1.7044 1.9960 1.9960 5.7446 5.7446 6.4832 6.4832 15.1593 15.1593 16.6392 16.6392 19.9515 19.9515 20.5784 20.5784 k = 0.5000 0.1443 0.4082 ( 1688 PWs) bands (ev): -89.6948 -89.6948 -89.6948 -89.6948 -1.7357 -1.7357 1.9432 1.9432 5.8581 5.8581 6.5837 6.5837 15.1375 15.1375 16.5741 16.5741 19.7522 19.7522 20.6035 20.6035 k = 0.5000 0.1499 0.4004 ( 1688 PWs) bands (ev): -89.6948 -89.6948 -89.6948 -89.6948 -1.7665 -1.7665 1.8922 1.8922 5.9730 5.9730 6.6828 6.6828 15.1170 15.1170 16.5090 16.5090 19.5546 19.5546 20.6207 20.6207 k = 0.5000 0.1554 0.3925 ( 1688 PWs) bands (ev): -89.6948 -89.6948 -89.6948 -89.6948 -1.7967 -1.7967 1.8431 1.8431 6.0891 6.0891 6.7803 6.7803 15.0979 15.0979 16.4437 16.4437 19.3599 19.3599 20.6294 20.6294 k = 0.5000 0.1610 0.3847 ( 1688 PWs) bands (ev): -89.6948 -89.6948 -89.6948 -89.6948 -1.8261 -1.8261 1.7960 1.7960 6.2062 6.2062 6.8761 6.8761 15.0801 15.0801 16.3781 16.3781 19.1692 19.1692 20.6294 20.6294 k = 0.5000 0.1665 0.3768 ( 1688 PWs) bands (ev): -89.6948 -89.6948 -89.6948 -89.6948 -1.8547 -1.8547 1.7507 1.7507 6.3240 6.3240 6.9699 6.9699 15.0639 15.0639 16.3120 16.3120 18.9832 18.9832 20.6207 20.6207 k = 0.5000 0.1721 0.3690 ( 1692 PWs) bands (ev): -89.6948 -89.6948 -89.6948 -89.6948 -1.8824 -1.8824 1.7075 1.7075 6.4420 6.4420 7.0616 7.0616 15.0491 15.0491 16.2451 16.2451 18.8027 18.8027 20.6035 20.6035 k = 0.5000 0.1776 0.3611 ( 1690 PWs) bands (ev): -89.6948 -89.6948 -89.6948 -89.6948 -1.9093 -1.9093 1.6661 1.6661 6.5600 6.5600 7.1510 7.1510 15.0359 15.0359 16.1772 16.1772 18.6285 18.6285 20.5784 20.5784 k = 0.5000 0.1832 0.3533 ( 1696 PWs) bands (ev): -89.6948 -89.6948 -89.6948 -89.6948 -1.9351 -1.9351 1.6267 1.6267 6.6776 6.6776 7.2378 7.2378 15.0242 15.0242 16.1082 16.1082 18.4613 18.4613 20.5459 20.5459 k = 0.5000 0.1887 0.3454 ( 1694 PWs) bands (ev): -89.6948 -89.6948 -89.6948 -89.6948 -1.9599 -1.9599 1.5893 1.5893 6.7945 6.7945 7.3218 7.3218 15.0139 15.0139 16.0377 16.0377 18.3019 18.3019 20.5071 20.5071 k = 0.5000 0.1943 0.3376 ( 1686 PWs) bands (ev): -89.6948 -89.6948 -89.6948 -89.6948 -1.9836 -1.9836 1.5539 1.5539 6.9101 6.9101 7.4029 7.4029 15.0052 15.0052 15.9658 15.9658 18.1509 18.1509 20.4628 20.4628 k = 0.5000 0.1999 0.3297 ( 1692 PWs) bands (ev): -89.6948 -89.6948 -89.6948 -89.6948 -2.0061 -2.0061 1.5204 1.5204 7.0241 7.0241 7.4808 7.4808 14.9979 14.9979 15.8924 15.8924 18.0087 18.0087 20.4140 20.4140 k = 0.5000 0.2054 0.3219 ( 1694 PWs) bands (ev): -89.6948 -89.6948 -89.6948 -89.6948 -2.0275 -2.0275 1.4889 1.4889 7.1360 7.1360 7.5553 7.5553 14.9920 14.9920 15.8175 15.8175 17.8761 17.8761 20.3619 20.3619 k = 0.5000 0.2110 0.3140 ( 1694 PWs) bands (ev): -89.6948 -89.6948 -89.6948 -89.6948 -2.0476 -2.0476 1.4595 1.4595 7.2452 7.2452 7.6261 7.6261 14.9874 14.9874 15.7414 15.7414 17.7532 17.7532 20.3075 20.3075 k = 0.5000 0.2165 0.3062 ( 1698 PWs) bands (ev): -89.6948 -89.6948 -89.6948 -89.6948 -2.0666 -2.0666 1.4320 1.4320 7.3511 7.3511 7.6932 7.6932 14.9839 14.9839 15.6644 15.6644 17.6404 17.6404 20.2518 20.2518 k = 0.5000 0.2221 0.2983 ( 1692 PWs) bands (ev): -89.6948 -89.6948 -89.6948 -89.6948 -2.0842 -2.0842 1.4065 1.4065 7.4533 7.4533 7.7563 7.7563 14.9816 14.9816 15.5871 15.5871 17.5378 17.5378 20.1959 20.1959 k = 0.5000 0.2276 0.2905 ( 1690 PWs) bands (ev): -89.6948 -89.6948 -89.6948 -89.6948 -2.1005 -2.1005 1.3831 1.3831 7.5510 7.5510 7.8151 7.8151 14.9803 14.9803 15.5102 15.5102 17.4452 17.4452 20.1407 20.1407 k = 0.5000 0.2332 0.2826 ( 1690 PWs) bands (ev): -89.6948 -89.6948 -89.6948 -89.6948 -2.1155 -2.1155 1.3617 1.3617 7.6436 7.6436 7.8695 7.8695 14.9798 14.9798 15.4347 15.4347 17.3625 17.3625 20.0872 20.0872 k = 0.5000 0.2387 0.2748 ( 1692 PWs) bands (ev): -89.6948 -89.6948 -89.6948 -89.6948 -2.1291 -2.1291 1.3423 1.3423 7.7304 7.7304 7.9193 7.9193 14.9799 14.9799 15.3616 15.3616 17.2894 17.2894 20.0360 20.0360 k = 0.5000 0.2443 0.2669 ( 1696 PWs) bands (ev): -89.6948 -89.6948 -89.6948 -89.6948 -2.1413 -2.1413 1.3250 1.3250 7.8106 7.8106 7.9644 7.9644 14.9807 14.9807 15.2920 15.2920 17.2255 17.2255 19.9881 19.9881 k = 0.5000 0.2498 0.2591 ( 1696 PWs) bands (ev): -89.6948 -89.6948 -89.6948 -89.6948 -2.1522 -2.1522 1.3096 1.3096 7.8836 7.8836 8.0046 8.0046 14.9818 14.9818 15.2270 15.2270 17.1705 17.1705 19.9441 19.9441 k = 0.5000 0.2554 0.2512 ( 1696 PWs) bands (ev): -89.6948 -89.6948 -89.6948 -89.6948 -2.1616 -2.1616 1.2963 1.2963 7.9487 7.9487 8.0397 8.0397 14.9831 14.9831 15.1678 15.1678 17.1238 17.1238 19.9046 19.9046 k = 0.5000 0.2609 0.2434 ( 1692 PWs) bands (ev): -89.6948 -89.6948 -89.6948 -89.6948 -2.1696 -2.1696 1.2851 1.2851 8.0050 8.0050 8.0697 8.0697 14.9845 14.9845 15.1155 15.1155 17.0850 17.0850 19.8702 19.8702 k = 0.5000 0.2665 0.2355 ( 1692 PWs) bands (ev): -89.6948 -89.6948 -89.6948 -89.6948 -2.1761 -2.1761 1.2759 1.2759 8.0521 8.0521 8.0944 8.0944 14.9859 14.9859 15.0712 15.0712 17.0539 17.0539 19.8414 19.8414 k = 0.5000 0.2720 0.2277 ( 1694 PWs) bands (ev): -89.6948 -89.6948 -89.6948 -89.6948 -2.1812 -2.1812 1.2687 1.2687 8.0893 8.0893 8.1137 8.1137 14.9871 14.9871 15.0358 15.0358 17.0300 17.0300 19.8186 19.8186 k = 0.5000 0.2776 0.2198 ( 1694 PWs) bands (ev): -89.6948 -89.6948 -89.6948 -89.6948 -2.1849 -2.1849 1.2636 1.2636 8.1161 8.1161 8.1278 8.1278 14.9880 14.9880 15.0099 15.0099 17.0131 17.0131 19.8020 19.8020 k = 0.5000 0.2831 0.2120 ( 1694 PWs) bands (ev): -89.6948 -89.6948 -89.6948 -89.6948 -2.1871 -2.1871 1.2605 1.2605 8.1315 8.1315 8.1370 8.1370 14.9886 14.9886 14.9942 14.9942 17.0031 17.0031 19.7920 19.7920 k = 0.5000 0.2887 0.2041 ( 1694 PWs) bands (ev): -89.6948 -89.6948 -89.6948 -89.6948 -2.1878 -2.1878 1.2595 1.2595 8.1360 8.1360 8.1408 8.1408 14.9882 14.9882 14.9894 14.9894 16.9998 16.9998 19.7887 19.7887 k = 0.5000 0.2887 0.2041 ( 1694 PWs) bands (ev): -89.6948 -89.6948 -89.6948 -89.6948 -2.1878 -2.1878 1.2595 1.2595 8.1360 8.1360 8.1408 8.1408 14.9882 14.9882 14.9894 14.9894 16.9998 16.9998 19.7887 19.7887 k = 0.4972 0.2871 0.2132 ( 1694 PWs) bands (ev): -89.6948 -89.6948 -89.6948 -89.6948 -2.1871 -2.1871 1.2605 1.2605 8.1315 8.1315 8.1370 8.1370 14.9886 14.9886 14.9942 14.9942 17.0031 17.0031 19.7920 19.7920 k = 0.4944 0.2855 0.2223 ( 1694 PWs) bands (ev): -89.6948 -89.6948 -89.6948 -89.6948 -2.1849 -2.1849 1.2636 1.2636 8.1160 8.1160 8.1278 8.1278 14.9879 14.9879 15.0100 15.0100 17.0132 17.0132 19.8021 19.8021 k = 0.4917 0.2839 0.2313 ( 1693 PWs) bands (ev): -89.6948 -89.6948 -89.6948 -89.6948 -2.1812 -2.1812 1.2687 1.2687 8.0892 8.0892 8.1138 8.1138 14.9866 14.9866 15.0364 15.0364 17.0300 17.0300 19.8186 19.8186 k = 0.4889 0.2823 0.2404 ( 1691 PWs) bands (ev): -89.6948 -89.6948 -89.6948 -89.6948 -2.1761 -2.1761 1.2759 1.2759 8.0516 8.0516 8.0947 8.0947 14.9842 14.9842 15.0731 15.0731 17.0539 17.0539 19.8415 19.8415 k = 0.4861 0.2807 0.2495 ( 1695 PWs) bands (ev): -89.6948 -89.6948 -89.6948 -89.6948 -2.1695 -2.1695 1.2851 1.2851 8.0039 8.0039 8.0705 8.0705 14.9805 14.9805 15.1199 15.1199 17.0849 17.0849 19.8703 19.8703 k = 0.4833 0.2791 0.2586 ( 1691 PWs) bands (ev): -89.6948 -89.6948 -89.6948 -89.6948 -2.1615 -2.1615 1.2964 1.2964 7.9465 7.9465 8.0415 8.0415 14.9750 14.9750 15.1767 15.1767 17.1233 17.1233 19.9048 19.9048 k = 0.4806 0.2774 0.2676 ( 1693 PWs) bands (ev): -89.6949 -89.6949 -89.6948 -89.6948 -2.1521 -2.1521 1.3097 1.3097 7.8800 7.8800 8.0079 8.0079 14.9673 14.9673 15.2431 15.2431 17.1692 17.1692 19.9443 19.9443 k = 0.4778 0.2758 0.2767 ( 1695 PWs) bands (ev): -89.6949 -89.6949 -89.6948 -89.6948 -2.1413 -2.1413 1.3250 1.3250 7.8047 7.8047 7.9701 7.9701 14.9570 14.9570 15.3187 15.3187 17.2225 17.2225 19.9884 19.9884 k = 0.4750 0.2742 0.2858 ( 1694 PWs) bands (ev): -89.6949 -89.6949 -89.6948 -89.6948 -2.1290 -2.1290 1.3424 1.3424 7.7215 7.7215 7.9282 7.9282 14.9439 14.9439 15.4034 15.4034 17.2835 17.2835 20.0364 20.0364 k = 0.4722 0.2726 0.2948 ( 1688 PWs) bands (ev): -89.6949 -89.6949 -89.6948 -89.6948 -2.1154 -2.1154 1.3618 1.3618 7.6308 7.6308 7.8827 7.8827 14.9277 14.9277 15.4967 15.4967 17.3519 17.3519 20.0877 20.0877 k = 0.4694 0.2710 0.3039 ( 1687 PWs) bands (ev): -89.6949 -89.6949 -89.6948 -89.6948 -2.1004 -2.1004 1.3833 1.3833 7.5333 7.5333 7.8340 7.8340 14.9082 14.9082 15.5982 15.5982 17.4275 17.4275 20.1414 20.1414 k = 0.4667 0.2694 0.3130 ( 1689 PWs) bands (ev): -89.6949 -89.6949 -89.6948 -89.6948 -2.0840 -2.0840 1.4068 1.4068 7.4296 7.4296 7.7823 7.7823 14.8854 14.8854 15.7077 15.7077 17.5100 17.5100 20.1966 20.1966 k = 0.4639 0.2678 0.3221 ( 1695 PWs) bands (ev): -89.6949 -89.6949 -89.6948 -89.6948 -2.0664 -2.0664 1.4322 1.4322 7.3204 7.3204 7.7280 7.7280 14.8594 14.8594 15.8247 15.8247 17.5990 17.5990 20.2523 20.2523 k = 0.4611 0.2662 0.3311 ( 1695 PWs) bands (ev): -89.6949 -89.6949 -89.6947 -89.6947 -2.0475 -2.0475 1.4597 1.4597 7.2061 7.2061 7.6714 7.6714 14.8302 14.8302 15.9489 15.9489 17.6942 17.6942 20.3076 20.3076 k = 0.4583 0.2646 0.3402 ( 1694 PWs) bands (ev): -89.6949 -89.6949 -89.6947 -89.6947 -2.0273 -2.0273 1.4892 1.4892 7.0875 7.0875 7.6129 7.6129 14.7980 14.7980 16.0799 16.0799 17.7951 17.7951 20.3611 20.3611 k = 0.4556 0.2630 0.3493 ( 1694 PWs) bands (ev): -89.6949 -89.6949 -89.6947 -89.6947 -2.0060 -2.0060 1.5207 1.5207 6.9650 6.9650 7.5528 7.5528 14.7629 14.7629 16.2174 16.2174 17.9012 17.9012 20.4116 20.4116 k = 0.4528 0.2614 0.3584 ( 1692 PWs) bands (ev): -89.6950 -89.6950 -89.6947 -89.6947 -1.9834 -1.9834 1.5542 1.5542 6.8392 6.8392 7.4913 7.4913 14.7253 14.7253 16.3612 16.3612 18.0120 18.0120 20.4577 20.4577 k = 0.4500 0.2598 0.3674 ( 1696 PWs) bands (ev): -89.6950 -89.6950 -89.6946 -89.6946 -1.9598 -1.9598 1.5897 1.5897 6.7106 6.7106 7.4288 7.4288 14.6852 14.6852 16.5108 16.5108 18.1269 18.1269 20.4978 20.4978 k = 0.4472 0.2582 0.3765 ( 1694 PWs) bands (ev): -89.6950 -89.6950 -89.6946 -89.6946 -1.9351 -1.9351 1.6271 1.6271 6.5796 6.5796 7.3655 7.3655 14.6430 14.6430 16.6660 16.6660 18.2455 18.2455 20.5303 20.5303 k = 0.4444 0.2566 0.3856 ( 1694 PWs) bands (ev): -89.6951 -89.6951 -89.6946 -89.6946 -1.9093 -1.9093 1.6665 1.6665 6.4468 6.4468 7.3017 7.3017 14.5988 14.5988 16.8264 16.8264 18.3672 18.3672 20.5536 20.5536 k = 0.4417 0.2550 0.3946 ( 1694 PWs) bands (ev): -89.6951 -89.6951 -89.6945 -89.6945 -1.8826 -1.8826 1.7078 1.7078 6.3125 6.3125 7.2375 7.2375 14.5528 14.5528 16.9919 16.9919 18.4917 18.4917 20.5664 20.5664 k = 0.4389 0.2534 0.4037 ( 1693 PWs) bands (ev): -89.6951 -89.6951 -89.6945 -89.6945 -1.8551 -1.8551 1.7511 1.7511 6.1771 6.1771 7.1732 7.1732 14.5053 14.5053 17.1622 17.1622 18.6182 18.6182 20.5673 20.5673 k = 0.4361 0.2518 0.4128 ( 1691 PWs) bands (ev): -89.6952 -89.6952 -89.6944 -89.6944 -1.8267 -1.8267 1.7962 1.7962 6.0412 6.0412 7.1091 7.1091 14.4564 14.4564 17.3370 17.3370 18.7464 18.7464 20.5557 20.5557 k = 0.4333 0.2502 0.4219 ( 1691 PWs) bands (ev): -89.6952 -89.6952 -89.6944 -89.6944 -1.7976 -1.7976 1.8433 1.8433 5.9050 5.9050 7.0452 7.0452 14.4064 14.4064 17.5161 17.5161 18.8754 18.8754 20.5315 20.5315 k = 0.4306 0.2486 0.4309 ( 1696 PWs) bands (ev): -89.6953 -89.6953 -89.6943 -89.6943 -1.7678 -1.7678 1.8922 1.8922 5.7689 5.7689 6.9818 6.9818 14.3552 14.3552 17.6992 17.6992 19.0046 19.0046 20.4952 20.4952 k = 0.4278 0.2470 0.4400 ( 1700 PWs) bands (ev): -89.6953 -89.6953 -89.6943 -89.6943 -1.7375 -1.7375 1.9430 1.9430 5.6333 5.6333 6.9190 6.9190 14.3032 14.3032 17.8862 17.8862 19.1327 19.1327 20.4482 20.4482 k = 0.4250 0.2454 0.4491 ( 1698 PWs) bands (ev): -89.6954 -89.6954 -89.6942 -89.6942 -1.7068 -1.7068 1.9956 1.9956 5.4985 5.4985 6.8570 6.8570 14.2504 14.2504 18.0768 18.0768 19.2583 19.2583 20.3932 20.3932 k = 0.4222 0.2438 0.4581 ( 1696 PWs) bands (ev): -89.6954 -89.6954 -89.6941 -89.6941 -1.6758 -1.6758 2.0500 2.0500 5.3648 5.3648 6.7959 6.7959 14.1970 14.1970 18.2708 18.2708 19.3783 19.3783 20.3338 20.3338 k = 0.4194 0.2422 0.4672 ( 1694 PWs) bands (ev): -89.6955 -89.6955 -89.6940 -89.6940 -1.6446 -1.6446 2.1062 2.1062 5.2327 5.2327 6.7358 6.7358 14.1431 14.1431 18.4679 18.4679 19.4876 19.4876 20.2764 20.2764 k = 0.4167 0.2406 0.4763 ( 1692 PWs) bands (ev): -89.6956 -89.6956 -89.6940 -89.6940 -1.6134 -1.6134 2.1641 2.1641 5.1025 5.1025 6.6768 6.6768 14.0888 14.0888 18.6681 18.6681 19.5763 19.5763 20.2321 20.2321 k = 0.4139 0.2390 0.4854 ( 1694 PWs) bands (ev): -89.6957 -89.6957 -89.6939 -89.6939 -1.5823 -1.5823 2.2236 2.2236 4.9745 4.9745 6.6190 6.6190 14.0342 14.0342 18.8709 18.8709 19.6281 19.6281 20.2182 20.2182 k = 0.4111 0.2374 0.4944 ( 1690 PWs) bands (ev): -89.6957 -89.6957 -89.6938 -89.6938 -1.5516 -1.5516 2.2848 2.2848 4.8490 4.8490 6.5626 6.5626 13.9793 13.9793 19.0763 19.0763 19.6292 19.6292 20.2494 20.2494 k = 0.4083 0.2358 0.5035 ( 1690 PWs) bands (ev): -89.6958 -89.6958 -89.6937 -89.6937 -1.5213 -1.5213 2.3475 2.3475 4.7266 4.7266 6.5077 6.5077 13.9244 13.9244 19.2839 19.2839 19.5837 19.5837 20.3220 20.3220 k = 0.4056 0.2341 0.5126 ( 1686 PWs) bands (ev): -89.6959 -89.6959 -89.6936 -89.6936 -1.4916 -1.4916 2.4117 2.4117 4.6074 4.6074 6.4542 6.4542 13.8694 13.8694 19.4932 19.4932 19.5080 19.5080 20.4203 20.4203 k = 0.4028 0.2325 0.5217 ( 1686 PWs) bands (ev): -89.6960 -89.6960 -89.6935 -89.6935 -1.4629 -1.4629 2.4772 2.4772 4.4920 4.4920 6.4023 6.4023 13.8145 13.8145 19.4149 19.4149 19.7045 19.7045 20.5314 20.5314 k = 0.4000 0.2309 0.5307 ( 1680 PWs) bands (ev): -89.6961 -89.6961 -89.6934 -89.6934 -1.4353 -1.4353 2.5440 2.5440 4.3809 4.3809 6.3521 6.3521 13.7597 13.7597 19.3120 19.3120 19.9167 19.9167 20.6481 20.6481 k = 0.3972 0.2293 0.5398 ( 1684 PWs) bands (ev): -89.6962 -89.6962 -89.6933 -89.6933 -1.4091 -1.4091 2.6118 2.6118 4.2744 4.2744 6.3036 6.3036 13.7051 13.7051 19.2031 19.2031 20.1295 20.1295 20.7662 20.7662 k = 0.3944 0.2277 0.5489 ( 1684 PWs) bands (ev): -89.6963 -89.6963 -89.6932 -89.6932 -1.3846 -1.3846 2.6805 2.6805 4.1732 4.1732 6.2569 6.2569 13.6509 13.6509 19.0906 19.0906 20.3421 20.3421 20.8830 20.8830 k = 0.3917 0.2261 0.5579 ( 1684 PWs) bands (ev): -89.6964 -89.6964 -89.6931 -89.6931 -1.3620 -1.3620 2.7496 2.7496 4.0779 4.0779 6.2120 6.2120 13.5970 13.5970 18.9758 18.9758 20.5534 20.5534 20.9965 20.9965 k = 0.3889 0.2245 0.5670 ( 1682 PWs) bands (ev): -89.6965 -89.6965 -89.6929 -89.6929 -1.3417 -1.3417 2.8189 2.8189 3.9893 3.9893 6.1690 6.1690 13.5436 13.5436 18.8598 18.8598 20.7617 20.7617 21.1050 21.1050 k = 0.3861 0.2229 0.5761 ( 1678 PWs) bands (ev): -89.6967 -89.6967 -89.6928 -89.6928 -1.3238 -1.3238 2.8876 2.8876 3.9083 3.9083 6.1279 6.1279 13.4907 13.4907 18.7430 18.7430 20.9640 20.9640 21.2070 21.2070 k = 0.3833 0.2213 0.5852 ( 1680 PWs) bands (ev): -89.6968 -89.6968 -89.6927 -89.6927 -1.3088 -1.3088 2.9548 2.9548 3.8364 3.8364 6.0888 6.0888 13.4384 13.4384 18.6261 18.6261 21.1550 21.1550 21.3010 21.3010 k = 0.3806 0.2197 0.5942 ( 1676 PWs) bands (ev): -89.6969 -89.6969 -89.6925 -89.6925 -1.2970 -1.2970 3.0190 3.0190 3.7752 3.7752 6.0518 6.0518 13.3869 13.3869 18.5094 18.5094 21.3255 21.3255 21.3855 21.3855 k = 0.3778 0.2181 0.6033 ( 1682 PWs) bands (ev): -89.6971 -89.6971 -89.6924 -89.6924 -1.2886 -1.2886 3.0780 3.0780 3.7272 3.7272 6.0167 6.0167 13.3361 13.3361 18.3931 18.3931 21.4584 21.4584 21.4620 21.4620 k = 0.3750 0.2165 0.6124 ( 1682 PWs) bands (ev): -89.6972 -89.6972 -89.6922 -89.6922 -1.2839 -1.2839 3.1287 3.1287 3.6959 3.6959 5.9838 5.9838 13.2862 13.2862 18.2776 18.2776 21.5217 21.5217 21.5469 21.5470 k = 0.6250-0.0722 0.4082 ( 1682 PWs) bands (ev): -89.6972 -89.6972 -89.6922 -89.6922 -1.2839 -1.2839 3.1287 3.1287 3.6959 3.6959 5.9838 5.9838 13.2862 13.2862 18.2776 18.2776 21.5217 21.5217 21.5469 21.5469 k = 0.6202-0.0805 0.4082 ( 1678 PWs) bands (ev): -89.6975 -89.6975 -89.6920 -89.6920 -1.2806 -1.2806 3.2101 3.2101 3.6590 3.6590 5.9295 5.9295 13.1996 13.1996 18.0810 18.0810 21.6199 21.6199 21.6495 21.6495 k = 0.6154-0.0888 0.4082 ( 1678 PWs) bands (ev): -89.6977 -89.6977 -89.6917 -89.6917 -1.2799 -1.2799 3.2965 3.2965 3.6237 3.6237 5.8772 5.8772 13.1106 13.1106 17.8904 17.8904 21.7183 21.7183 21.7511 21.7511 k = 0.6106-0.0972 0.4082 ( 1680 PWs) bands (ev): -89.6980 -89.6980 -89.6915 -89.6915 -1.2816 -1.2816 3.3874 3.3874 3.5898 3.5898 5.8267 5.8267 13.0191 13.0191 17.7064 17.7064 21.8164 21.8164 21.8514 21.8514 k = 0.6058-0.1055 0.4082 ( 1684 PWs) bands (ev): -89.6982 -89.6982 -89.6913 -89.6913 -1.2853 -1.2853 3.4824 3.4824 3.5574 3.5574 5.7782 5.7782 12.9253 12.9253 17.5297 17.5297 21.9138 21.9138 21.9502 21.9502 k = 0.6010-0.1138 0.4082 ( 1692 PWs) bands (ev): -89.6984 -89.6984 -89.6911 -89.6911 -1.2907 -1.2907 3.5266 3.5266 3.5809 3.5809 5.7316 5.7316 12.8290 12.8290 17.3606 17.3606 22.0101 22.0101 22.0472 22.0472 k = 0.5962-0.1221 0.4082 ( 1692 PWs) bands (ev): -89.6986 -89.6986 -89.6908 -89.6908 -1.2975 -1.2975 3.4972 3.4972 3.6823 3.6823 5.6870 5.6870 12.7304 12.7304 17.1997 17.1997 22.1049 22.1049 22.1421 22.1421 k = 0.5913-0.1305 0.4082 ( 1692 PWs) bands (ev): -89.6988 -89.6988 -89.6906 -89.6906 -1.3055 -1.3055 3.4693 3.4693 3.7860 3.7860 5.6445 5.6445 12.6295 12.6295 17.0472 17.0472 22.1979 22.1979 22.2348 22.2348 k = 0.5865-0.1388 0.4082 ( 1692 PWs) bands (ev): -89.6990 -89.6990 -89.6905 -89.6905 -1.3143 -1.3143 3.4429 3.4429 3.8915 3.8915 5.6040 5.6040 12.5268 12.5268 16.9033 16.9033 22.2887 22.2887 22.3248 22.3248 k = 0.5817-0.1471 0.4082 ( 1684 PWs) bands (ev): -89.6992 -89.6992 -89.6903 -89.6903 -1.3239 -1.3239 3.4179 3.4179 3.9981 3.9981 5.5656 5.5656 12.4224 12.4224 16.7683 16.7683 22.3771 22.3771 22.4120 22.4120 k = 0.5769-0.1554 0.4082 ( 1684 PWs) bands (ev): -89.6994 -89.6994 -89.6901 -89.6901 -1.3339 -1.3339 3.3945 3.3945 4.1052 4.1052 5.5292 5.5292 12.3169 12.3169 16.6421 16.6421 22.4627 22.4627 22.4961 22.4961 k = 0.5721-0.1638 0.4082 ( 1684 PWs) bands (ev): -89.6995 -89.6995 -89.6899 -89.6899 -1.3442 -1.3442 3.3724 3.3724 4.2121 4.2121 5.4950 5.4950 12.2108 12.2108 16.5248 16.5248 22.5452 22.5452 22.5767 22.5767 k = 0.5673-0.1721 0.4082 ( 1684 PWs) bands (ev): -89.6997 -89.6997 -89.6898 -89.6898 -1.3546 -1.3546 3.3518 3.3518 4.3182 4.3182 5.4629 5.4629 12.1047 12.1047 16.4164 16.4164 22.6243 22.6243 22.6537 22.6537 k = 0.5625-0.1804 0.4082 ( 1680 PWs) bands (ev): -89.6998 -89.6998 -89.6896 -89.6896 -1.3649 -1.3649 3.3327 3.3327 4.4227 4.4227 5.4330 5.4330 11.9994 11.9994 16.3167 16.3167 22.6997 22.6997 22.7268 22.7268 k = 0.5577-0.1887 0.4082 ( 1686 PWs) bands (ev): -89.7000 -89.7000 -89.6895 -89.6895 -1.3749 -1.3749 3.3150 3.3150 4.5247 4.5247 5.4052 5.4052 11.8957 11.8957 16.2255 16.2255 22.7711 22.7711 22.7957 22.7957 k = 0.5529-0.1971 0.4082 ( 1686 PWs) bands (ev): -89.7001 -89.7001 -89.6894 -89.6894 -1.3846 -1.3846 3.2987 3.2987 4.6236 4.6236 5.3795 5.3795 11.7945 11.7945 16.1428 16.1428 22.8382 22.8382 22.8601 22.8601 k = 0.5481-0.2054 0.4082 ( 1690 PWs) bands (ev): -89.7002 -89.7002 -89.6893 -89.6893 -1.3938 -1.3938 3.2839 3.2839 4.7184 4.7184 5.3561 5.3561 11.6968 11.6968 16.0682 16.0682 22.9006 22.9006 22.9198 22.9198 k = 0.5433-0.2137 0.4082 ( 1690 PWs) bands (ev): -89.7003 -89.7003 -89.6892 -89.6892 -1.4025 -1.4025 3.2705 3.2705 4.8083 4.8083 5.3349 5.3349 11.6037 11.6037 16.0017 16.0017 22.9581 22.9581 22.9747 22.9747 k = 0.5385-0.2221 0.4082 ( 1690 PWs) bands (ev): -89.7004 -89.7004 -89.6891 -89.6891 -1.4104 -1.4104 3.2585 3.2585 4.8922 4.8922 5.3158 5.3158 11.5162 11.5162 15.9428 15.9428 23.0104 23.0104 23.0245 23.0245 k = 0.5337-0.2304 0.4082 ( 1690 PWs) bands (ev): -89.7005 -89.7005 -89.6890 -89.6890 -1.4176 -1.4176 3.2479 3.2479 4.9693 4.9693 5.2990 5.2990 11.4355 11.4355 15.8915 15.8915 23.0573 23.0573 23.0689 23.0689 k = 0.5288-0.2387 0.4082 ( 1690 PWs) bands (ev): -89.7005 -89.7005 -89.6889 -89.6889 -1.4240 -1.4240 3.2388 3.2388 5.0386 5.0386 5.2844 5.2844 11.3627 11.3627 15.8476 15.8476 23.0983 23.0983 23.1079 23.1079 k = 0.5240-0.2470 0.4082 ( 1690 PWs) bands (ev): -89.7006 -89.7006 -89.6889 -89.6889 -1.4295 -1.4295 3.2310 3.2310 5.0991 5.0991 5.2721 5.2721 11.2989 11.2989 15.8107 15.8107 23.1333 23.1333 23.1413 23.1413 k = 0.5192-0.2554 0.4082 ( 1698 PWs) bands (ev): -89.7007 -89.7007 -89.6888 -89.6888 -1.4340 -1.4340 3.2247 3.2247 5.1501 5.1501 5.2620 5.2620 11.2451 11.2451 15.7808 15.7808 23.1621 23.1621 23.1690 23.1690 k = 0.5144-0.2637 0.4082 ( 1694 PWs) bands (ev): -89.7007 -89.7007 -89.6888 -89.6888 -1.4376 -1.4376 3.2198 3.2198 5.1906 5.1906 5.2541 5.2541 11.2022 11.2022 15.7577 15.7577 23.1846 23.1846 23.1908 23.1908 k = 0.5096-0.2720 0.4082 ( 1686 PWs) bands (ev): -89.7007 -89.7007 -89.6887 -89.6887 -1.4402 -1.4402 3.2163 3.2163 5.2200 5.2200 5.2485 5.2485 11.1710 11.1710 15.7413 15.7413 23.2006 23.2006 23.2065 23.2065 k = 0.5048-0.2803 0.4082 ( 1692 PWs) bands (ev): -89.7007 -89.7007 -89.6887 -89.6887 -1.4417 -1.4417 3.2142 3.2142 5.2378 5.2378 5.2453 5.2453 11.1521 11.1521 15.7315 15.7315 23.2101 23.2102 23.2161 23.2161 k = 0.5000-0.2887 0.4082 ( 1692 PWs) bands (ev): -89.7007 -89.7007 -89.6887 -89.6887 -1.4422 -1.4422 3.2135 3.2135 5.2428 5.2428 5.2451 5.2451 11.1457 11.1457 15.7282 15.7282 23.2133 23.2133 23.2193 23.2193 Writing output data file Be2C.save init_run : 0.08s CPU 0.47s WALL ( 1 calls) electrons : 34.93s CPU 37.48s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.14s WALL ( 1 calls) potinit : 0.02s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 34.92s CPU 37.47s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.01s 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 0.01s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 480 calls) cegterg : 31.19s CPU 31.88s WALL ( 484 calls) Called by sum_band: Called by *egterg: h_psi : 17.48s CPU 18.47s WALL ( 6784 calls) s_psi : 0.28s CPU 0.31s WALL ( 6784 calls) g_psi : 0.05s CPU 0.05s WALL ( 5820 calls) cdiaghg : 13.64s CPU 13.49s WALL ( 6300 calls) cegterg:over : 0.86s CPU 0.96s WALL ( 5820 calls) cegterg:upda : 0.76s CPU 0.76s WALL ( 5820 calls) cegterg:last : 0.51s CPU 0.48s WALL ( 1449 calls) cdiaghg:chol : 0.79s CPU 0.73s WALL ( 6300 calls) cdiaghg:inve : 0.15s CPU 0.15s WALL ( 6300 calls) cdiaghg:para : 0.89s CPU 0.97s WALL ( 12600 calls) Called by h_psi: h_psi:vloc : 16.55s CPU 17.48s WALL ( 6784 calls) h_psi:vnl : 0.89s CPU 0.96s WALL ( 6784 calls) add_vuspsi : 0.39s CPU 0.38s WALL ( 6784 calls) General routines calbec : 0.48s CPU 0.56s WALL ( 6784 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 14.87s CPU 15.74s WALL ( 372668 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.07s CPU 0.11s WALL ( 960 calls) Parallel routines fft_scatter : 7.20s CPU 7.83s WALL ( 372691 calls) PWSCF : 0m41.96s CPU 1m15.35s WALL This run was terminated on: 16:32:49 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=