Program PWSCF v.5.1.1 starts on 19Jul2015 at 16:43:52 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: ./Rb2Te.save/ file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 47 25 7 1509 591 92 Max 49 26 8 1511 613 96 Sum 2299 1237 361 72497 28811 4477 bravais-lattice index = 14 lattice parameter (alat) = 11.3447 a.u. unit-cell volume = 1032.4276 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 35.0000 Ry charge density cutoff = 259.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.344661 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 Te read from file: /home/autes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Rb read from file: /home/autes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Te 6.00 127.60000 Te( 1.00) Rb 9.00 85.46780 Rb( 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 3s_v -3s_v i -i 2S6 -2S6 3C2' -3C2' 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 3s_v -3s_v i -i 2S6 -2S6 3C2' -3C2' 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: E 1 3C2' 2 5 -6 2C3 3 4 3C2' 6 -5 -2 i 7 3s_v 8 11 -12 2S6 9 10 3s_v 12 -11 -8 -E -1 -2C3 -3 -4 -i -7 -2S6 -9 -10 Cartesian axes number of k points= 255 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039216 k( 2) = ( 0.0131579 -0.0075967 0.0107434), wk = 0.0039216 k( 3) = ( 0.0263158 -0.0151934 0.0214868), wk = 0.0039216 k( 4) = ( 0.0394737 -0.0227901 0.0322301), wk = 0.0039216 k( 5) = ( 0.0526316 -0.0303869 0.0429735), wk = 0.0039216 k( 6) = ( 0.0657895 -0.0379836 0.0537169), wk = 0.0039216 k( 7) = ( 0.0789474 -0.0455803 0.0644603), wk = 0.0039216 k( 8) = ( 0.0921053 -0.0531770 0.0752036), wk = 0.0039216 k( 9) = ( 0.1052632 -0.0607737 0.0859470), wk = 0.0039216 k( 10) = ( 0.1184210 -0.0683704 0.0966904), wk = 0.0039216 k( 11) = ( 0.1315790 -0.0759671 0.1074338), wk = 0.0039216 k( 12) = ( 0.1447368 -0.0835639 0.1181771), wk = 0.0039216 k( 13) = ( 0.1578947 -0.0911606 0.1289205), wk = 0.0039216 k( 14) = ( 0.1710526 -0.0987573 0.1396639), wk = 0.0039216 k( 15) = ( 0.1842105 -0.1063540 0.1504073), wk = 0.0039216 k( 16) = ( 0.1973684 -0.1139507 0.1611506), wk = 0.0039216 k( 17) = ( 0.2105263 -0.1215474 0.1718940), wk = 0.0039216 k( 18) = ( 0.2236842 -0.1291441 0.1826374), wk = 0.0039216 k( 19) = ( 0.2368421 -0.1367409 0.1933808), wk = 0.0039216 k( 20) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0039216 k( 21) = ( 0.2631579 -0.1519343 0.2148675), wk = 0.0039216 k( 22) = ( 0.2763158 -0.1595310 0.2256109), wk = 0.0039216 k( 23) = ( 0.2894737 -0.1671277 0.2363543), wk = 0.0039216 k( 24) = ( 0.3026316 -0.1747244 0.2470977), wk = 0.0039216 k( 25) = ( 0.3157895 -0.1823211 0.2578410), wk = 0.0039216 k( 26) = ( 0.3289474 -0.1899179 0.2685844), wk = 0.0039216 k( 27) = ( 0.3421053 -0.1975146 0.2793278), wk = 0.0039216 k( 28) = ( 0.3552632 -0.2051113 0.2900712), wk = 0.0039216 k( 29) = ( 0.3684211 -0.2127080 0.3008145), wk = 0.0039216 k( 30) = ( 0.3815789 -0.2203047 0.3115579), wk = 0.0039216 k( 31) = ( 0.3947368 -0.2279014 0.3223013), wk = 0.0039216 k( 32) = ( 0.4078947 -0.2354981 0.3330447), wk = 0.0039216 k( 33) = ( 0.4210526 -0.2430948 0.3437880), wk = 0.0039216 k( 34) = ( 0.4342105 -0.2506916 0.3545314), wk = 0.0039216 k( 35) = ( 0.4473684 -0.2582883 0.3652748), wk = 0.0039216 k( 36) = ( 0.4605263 -0.2658850 0.3760182), wk = 0.0039216 k( 37) = ( 0.4736842 -0.2734817 0.3867615), wk = 0.0039216 k( 38) = ( 0.4868421 -0.2810784 0.3975049), wk = 0.0039216 k( 39) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0039216 k( 40) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0039216 k( 41) = ( 0.5000000 -0.2734817 0.4189917), wk = 0.0039216 k( 42) = ( 0.5000000 -0.2582883 0.4297350), wk = 0.0039216 k( 43) = ( 0.5000000 -0.2430949 0.4404784), wk = 0.0039216 k( 44) = ( 0.5000000 -0.2279014 0.4512218), wk = 0.0039216 k( 45) = ( 0.5000000 -0.2127080 0.4619652), wk = 0.0039216 k( 46) = ( 0.5000000 -0.1975146 0.4727085), wk = 0.0039216 k( 47) = ( 0.5000000 -0.1823211 0.4834519), wk = 0.0039216 k( 48) = ( 0.5000000 -0.1671277 0.4941953), wk = 0.0039216 k( 49) = ( 0.5000000 -0.1519343 0.5049387), wk = 0.0039216 k( 50) = ( 0.5000000 -0.1367409 0.5156821), wk = 0.0039216 k( 51) = ( 0.5000000 -0.1215474 0.5264254), wk = 0.0039216 k( 52) = ( 0.5000000 -0.1063540 0.5371688), wk = 0.0039216 k( 53) = ( 0.5000000 -0.0911606 0.5479122), wk = 0.0039216 k( 54) = ( 0.5000000 -0.0759671 0.5586556), wk = 0.0039216 k( 55) = ( 0.5000000 -0.0607737 0.5693989), wk = 0.0039216 k( 56) = ( 0.5000000 -0.0455803 0.5801423), wk = 0.0039216 k( 57) = ( 0.5000000 -0.0303869 0.5908857), wk = 0.0039216 k( 58) = ( 0.5000000 -0.0151934 0.6016291), wk = 0.0039216 k( 59) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0039216 k( 60) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0039216 k( 61) = ( 0.4910714 0.0154647 0.6123724), wk = 0.0039216 k( 62) = ( 0.4821429 0.0309295 0.6123724), wk = 0.0039216 k( 63) = ( 0.4732143 0.0463942 0.6123724), wk = 0.0039216 k( 64) = ( 0.4642857 0.0618590 0.6123724), wk = 0.0039216 k( 65) = ( 0.4553571 0.0773237 0.6123724), wk = 0.0039216 k( 66) = ( 0.4464286 0.0927884 0.6123724), wk = 0.0039216 k( 67) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0039216 k( 68) = ( 0.4285714 0.1237179 0.6123724), wk = 0.0039216 k( 69) = ( 0.4196429 0.1391826 0.6123724), wk = 0.0039216 k( 70) = ( 0.4107143 0.1546474 0.6123724), wk = 0.0039216 k( 71) = ( 0.4017857 0.1701121 0.6123724), wk = 0.0039216 k( 72) = ( 0.3928571 0.1855769 0.6123724), wk = 0.0039216 k( 73) = ( 0.3839286 0.2010416 0.6123724), wk = 0.0039216 k( 74) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0039216 k( 75) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0039216 k( 76) = ( 0.3656250 0.2110937 0.5970631), wk = 0.0039216 k( 77) = ( 0.3562500 0.2056810 0.5817538), wk = 0.0039216 k( 78) = ( 0.3468750 0.2002684 0.5664445), wk = 0.0039216 k( 79) = ( 0.3375000 0.1948557 0.5511352), wk = 0.0039216 k( 80) = ( 0.3281250 0.1894431 0.5358259), wk = 0.0039216 k( 81) = ( 0.3187500 0.1840304 0.5205166), wk = 0.0039216 k( 82) = ( 0.3093750 0.1786177 0.5052073), wk = 0.0039216 k( 83) = ( 0.3000000 0.1732051 0.4898979), wk = 0.0039216 k( 84) = ( 0.2906250 0.1677924 0.4745886), wk = 0.0039216 k( 85) = ( 0.2812500 0.1623798 0.4592793), wk = 0.0039216 k( 86) = ( 0.2718750 0.1569671 0.4439700), wk = 0.0039216 k( 87) = ( 0.2625000 0.1515544 0.4286607), wk = 0.0039216 k( 88) = ( 0.2531250 0.1461418 0.4133514), wk = 0.0039216 k( 89) = ( 0.2437500 0.1407291 0.3980421), wk = 0.0039216 k( 90) = ( 0.2343750 0.1353165 0.3827328), wk = 0.0039216 k( 91) = ( 0.2250000 0.1299038 0.3674235), wk = 0.0039216 k( 92) = ( 0.2156250 0.1244912 0.3521142), wk = 0.0039216 k( 93) = ( 0.2062500 0.1190785 0.3368048), wk = 0.0039216 k( 94) = ( 0.1968750 0.1136658 0.3214955), wk = 0.0039216 k( 95) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0039216 k( 96) = ( 0.1781250 0.1028405 0.2908769), wk = 0.0039216 k( 97) = ( 0.1687500 0.0974279 0.2755676), wk = 0.0039216 k( 98) = ( 0.1593750 0.0920152 0.2602583), wk = 0.0039216 k( 99) = ( 0.1500000 0.0866025 0.2449490), wk = 0.0039216 k( 100) = ( 0.1406250 0.0811899 0.2296397), wk = 0.0039216 k( 101) = ( 0.1312500 0.0757772 0.2143304), wk = 0.0039216 k( 102) = ( 0.1218750 0.0703646 0.1990210), wk = 0.0039216 k( 103) = ( 0.1125000 0.0649519 0.1837117), wk = 0.0039216 k( 104) = ( 0.1031250 0.0595392 0.1684024), wk = 0.0039216 k( 105) = ( 0.0937500 0.0541266 0.1530931), wk = 0.0039216 k( 106) = ( 0.0843750 0.0487139 0.1377838), wk = 0.0039216 k( 107) = ( 0.0750000 0.0433013 0.1224745), wk = 0.0039216 k( 108) = ( 0.0656250 0.0378886 0.1071652), wk = 0.0039216 k( 109) = ( 0.0562500 0.0324760 0.0918559), wk = 0.0039216 k( 110) = ( 0.0468750 0.0270633 0.0765466), wk = 0.0039216 k( 111) = ( 0.0375000 0.0216506 0.0612372), wk = 0.0039216 k( 112) = ( 0.0281250 0.0162380 0.0459279), wk = 0.0039216 k( 113) = ( 0.0187500 0.0108253 0.0306186), wk = 0.0039216 k( 114) = ( 0.0093750 0.0054127 0.0153093), wk = 0.0039216 k( 115) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039216 k( 116) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039216 k( 117) = ( 0.0151515 0.0087477 0.0061856), wk = 0.0039216 k( 118) = ( 0.0303030 0.0174955 0.0123712), wk = 0.0039216 k( 119) = ( 0.0454546 0.0262432 0.0185567), wk = 0.0039216 k( 120) = ( 0.0606061 0.0349909 0.0247423), wk = 0.0039216 k( 121) = ( 0.0757576 0.0437387 0.0309279), wk = 0.0039216 k( 122) = ( 0.0909091 0.0524864 0.0371135), wk = 0.0039216 k( 123) = ( 0.1060606 0.0612341 0.0432991), wk = 0.0039216 k( 124) = ( 0.1212121 0.0699819 0.0494846), wk = 0.0039216 k( 125) = ( 0.1363636 0.0787296 0.0556702), wk = 0.0039216 k( 126) = ( 0.1515151 0.0874773 0.0618558), wk = 0.0039216 k( 127) = ( 0.1666667 0.0962250 0.0680414), wk = 0.0039216 k( 128) = ( 0.1818182 0.1049728 0.0742270), wk = 0.0039216 k( 129) = ( 0.1969697 0.1137205 0.0804125), wk = 0.0039216 k( 130) = ( 0.2121212 0.1224682 0.0865981), wk = 0.0039216 k( 131) = ( 0.2272727 0.1312160 0.0927837), wk = 0.0039216 k( 132) = ( 0.2424242 0.1399637 0.0989693), wk = 0.0039216 k( 133) = ( 0.2575758 0.1487114 0.1051549), wk = 0.0039216 k( 134) = ( 0.2727273 0.1574592 0.1113404), wk = 0.0039216 k( 135) = ( 0.2878788 0.1662069 0.1175260), wk = 0.0039216 k( 136) = ( 0.3030303 0.1749546 0.1237116), wk = 0.0039216 k( 137) = ( 0.3181818 0.1837024 0.1298972), wk = 0.0039216 k( 138) = ( 0.3333333 0.1924501 0.1360828), wk = 0.0039216 k( 139) = ( 0.3484849 0.2011978 0.1422683), wk = 0.0039216 k( 140) = ( 0.3636364 0.2099456 0.1484539), wk = 0.0039216 k( 141) = ( 0.3787879 0.2186933 0.1546395), wk = 0.0039216 k( 142) = ( 0.3939394 0.2274410 0.1608251), wk = 0.0039216 k( 143) = ( 0.4090909 0.2361887 0.1670107), wk = 0.0039216 k( 144) = ( 0.4242424 0.2449365 0.1731962), wk = 0.0039216 k( 145) = ( 0.4393939 0.2536842 0.1793818), wk = 0.0039216 k( 146) = ( 0.4545455 0.2624319 0.1855674), wk = 0.0039216 k( 147) = ( 0.4696970 0.2711797 0.1917530), wk = 0.0039216 k( 148) = ( 0.4848485 0.2799274 0.1979386), wk = 0.0039216 k( 149) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0039216 k( 150) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0039216 k( 151) = ( 0.5054348 0.2729863 0.2129991), wk = 0.0039216 k( 152) = ( 0.5108696 0.2572974 0.2218741), wk = 0.0039216 k( 153) = ( 0.5163043 0.2416085 0.2307490), wk = 0.0039216 k( 154) = ( 0.5217391 0.2259197 0.2396240), wk = 0.0039216 k( 155) = ( 0.5271739 0.2102308 0.2484990), wk = 0.0039216 k( 156) = ( 0.5326087 0.1945419 0.2573739), wk = 0.0039216 k( 157) = ( 0.5380435 0.1788531 0.2662489), wk = 0.0039216 k( 158) = ( 0.5434783 0.1631642 0.2751238), wk = 0.0039216 k( 159) = ( 0.5489130 0.1474753 0.2839988), wk = 0.0039216 k( 160) = ( 0.5543478 0.1317865 0.2928738), wk = 0.0039216 k( 161) = ( 0.5597826 0.1160976 0.3017487), wk = 0.0039216 k( 162) = ( 0.5652174 0.1004087 0.3106237), wk = 0.0039216 k( 163) = ( 0.5706522 0.0847199 0.3194987), wk = 0.0039216 k( 164) = ( 0.5760870 0.0690310 0.3283736), wk = 0.0039216 k( 165) = ( 0.5815217 0.0533421 0.3372486), wk = 0.0039216 k( 166) = ( 0.5869565 0.0376533 0.3461235), wk = 0.0039216 k( 167) = ( 0.5923913 0.0219644 0.3549985), wk = 0.0039216 k( 168) = ( 0.5978261 0.0062755 0.3638735), wk = 0.0039216 k( 169) = ( 0.6032609 -0.0094133 0.3727484), wk = 0.0039216 k( 170) = ( 0.6086957 -0.0251022 0.3816234), wk = 0.0039216 k( 171) = ( 0.6141304 -0.0407910 0.3904984), wk = 0.0039216 k( 172) = ( 0.6195652 -0.0564799 0.3993733), wk = 0.0039216 k( 173) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0039216 k( 174) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0039216 k( 175) = ( 0.6160714 -0.0670139 0.4228286), wk = 0.0039216 k( 176) = ( 0.6071429 -0.0618590 0.4374089), wk = 0.0039216 k( 177) = ( 0.5982143 -0.0567040 0.4519892), wk = 0.0039216 k( 178) = ( 0.5892857 -0.0515491 0.4665695), wk = 0.0039216 k( 179) = ( 0.5803571 -0.0463942 0.4811498), wk = 0.0039216 k( 180) = ( 0.5714286 -0.0412393 0.4957301), wk = 0.0039216 k( 181) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0039216 k( 182) = ( 0.5535714 -0.0309295 0.5248907), wk = 0.0039216 k( 183) = ( 0.5446429 -0.0257746 0.5394710), wk = 0.0039216 k( 184) = ( 0.5357143 -0.0206197 0.5540512), wk = 0.0039216 k( 185) = ( 0.5267857 -0.0154647 0.5686316), wk = 0.0039216 k( 186) = ( 0.5178571 -0.0103098 0.5832118), wk = 0.0039216 k( 187) = ( 0.5089286 -0.0051549 0.5977921), wk = 0.0039216 k( 188) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0039216 k( 189) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0039216 k( 190) = ( 0.5000000 0.0106917 0.5972521), wk = 0.0039216 k( 191) = ( 0.5000000 0.0213833 0.5821318), wk = 0.0039216 k( 192) = ( 0.5000000 0.0320750 0.5670115), wk = 0.0039216 k( 193) = ( 0.5000000 0.0427667 0.5518912), wk = 0.0039216 k( 194) = ( 0.5000000 0.0534584 0.5367709), wk = 0.0039216 k( 195) = ( 0.5000000 0.0641500 0.5216506), wk = 0.0039216 k( 196) = ( 0.5000000 0.0748417 0.5065303), wk = 0.0039216 k( 197) = ( 0.5000000 0.0855334 0.4914100), wk = 0.0039216 k( 198) = ( 0.5000000 0.0962250 0.4762897), wk = 0.0039216 k( 199) = ( 0.5000000 0.1069167 0.4611694), wk = 0.0039216 k( 200) = ( 0.5000000 0.1176084 0.4460491), wk = 0.0039216 k( 201) = ( 0.5000000 0.1283001 0.4309288), wk = 0.0039216 k( 202) = ( 0.5000000 0.1389917 0.4158084), wk = 0.0039216 k( 203) = ( 0.5000000 0.1496834 0.4006881), wk = 0.0039216 k( 204) = ( 0.5000000 0.1603751 0.3855678), wk = 0.0039216 k( 205) = ( 0.5000000 0.1710667 0.3704475), wk = 0.0039216 k( 206) = ( 0.5000000 0.1817584 0.3553272), wk = 0.0039216 k( 207) = ( 0.5000000 0.1924501 0.3402069), wk = 0.0039216 k( 208) = ( 0.5000000 0.2031418 0.3250866), wk = 0.0039216 k( 209) = ( 0.5000000 0.2138334 0.3099663), wk = 0.0039216 k( 210) = ( 0.5000000 0.2245251 0.2948460), wk = 0.0039216 k( 211) = ( 0.5000000 0.2352168 0.2797257), wk = 0.0039216 k( 212) = ( 0.5000000 0.2459084 0.2646054), wk = 0.0039216 k( 213) = ( 0.5000000 0.2566001 0.2494851), wk = 0.0039216 k( 214) = ( 0.5000000 0.2672918 0.2343648), wk = 0.0039216 k( 215) = ( 0.5000000 0.2779835 0.2192445), wk = 0.0039216 k( 216) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0039216 k( 217) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0039216 k( 218) = ( 0.4945652 0.2855374 0.2218741), wk = 0.0039216 k( 219) = ( 0.4891304 0.2823996 0.2396240), wk = 0.0039216 k( 220) = ( 0.4836956 0.2792618 0.2573739), wk = 0.0039216 k( 221) = ( 0.4782609 0.2761240 0.2751238), wk = 0.0039216 k( 222) = ( 0.4728261 0.2729863 0.2928738), wk = 0.0039216 k( 223) = ( 0.4673913 0.2698485 0.3106237), wk = 0.0039216 k( 224) = ( 0.4619565 0.2667107 0.3283736), wk = 0.0039216 k( 225) = ( 0.4565217 0.2635729 0.3461235), wk = 0.0039216 k( 226) = ( 0.4510870 0.2604352 0.3638735), wk = 0.0039216 k( 227) = ( 0.4456522 0.2572974 0.3816234), wk = 0.0039216 k( 228) = ( 0.4402174 0.2541596 0.3993733), wk = 0.0039216 k( 229) = ( 0.4347826 0.2510219 0.4171232), wk = 0.0039216 k( 230) = ( 0.4293478 0.2478841 0.4348732), wk = 0.0039216 k( 231) = ( 0.4239130 0.2447463 0.4526231), wk = 0.0039216 k( 232) = ( 0.4184783 0.2416085 0.4703730), wk = 0.0039216 k( 233) = ( 0.4130435 0.2384708 0.4881230), wk = 0.0039216 k( 234) = ( 0.4076087 0.2353330 0.5058729), wk = 0.0039216 k( 235) = ( 0.4021739 0.2321952 0.5236228), wk = 0.0039216 k( 236) = ( 0.3967391 0.2290574 0.5413727), wk = 0.0039216 k( 237) = ( 0.3913044 0.2259197 0.5591227), wk = 0.0039216 k( 238) = ( 0.3858696 0.2227819 0.5768726), wk = 0.0039216 k( 239) = ( 0.3804348 0.2196441 0.5946225), wk = 0.0039216 k( 240) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0039216 k( 241) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0039216 k( 242) = ( 0.6160714 -0.0876335 0.4082483), wk = 0.0039216 k( 243) = ( 0.6071429 -0.1030983 0.4082483), wk = 0.0039216 k( 244) = ( 0.5982143 -0.1185630 0.4082483), wk = 0.0039216 k( 245) = ( 0.5892857 -0.1340277 0.4082483), wk = 0.0039216 k( 246) = ( 0.5803571 -0.1494925 0.4082483), wk = 0.0039216 k( 247) = ( 0.5714286 -0.1649572 0.4082483), wk = 0.0039216 k( 248) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0039216 k( 249) = ( 0.5535714 -0.1958867 0.4082483), wk = 0.0039216 k( 250) = ( 0.5446429 -0.2113514 0.4082483), wk = 0.0039216 k( 251) = ( 0.5357143 -0.2268162 0.4082483), wk = 0.0039216 k( 252) = ( 0.5267857 -0.2422809 0.4082483), wk = 0.0039216 k( 253) = ( 0.5178571 -0.2577456 0.4082483), wk = 0.0039216 k( 254) = ( 0.5089286 -0.2732104 0.4082483), wk = 0.0039216 k( 255) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0039216 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039216 k( 2) = ( 0.0131579 -0.0000000 0.0131579), wk = 0.0039216 k( 3) = ( 0.0263158 -0.0000000 0.0263158), wk = 0.0039216 k( 4) = ( 0.0394737 -0.0000000 0.0394737), wk = 0.0039216 k( 5) = ( 0.0526316 -0.0000000 0.0526316), wk = 0.0039216 k( 6) = ( 0.0657895 -0.0000000 0.0657895), wk = 0.0039216 k( 7) = ( 0.0789474 -0.0000000 0.0789474), wk = 0.0039216 k( 8) = ( 0.0921053 -0.0000000 0.0921053), wk = 0.0039216 k( 9) = ( 0.1052632 -0.0000000 0.1052632), wk = 0.0039216 k( 10) = ( 0.1184210 -0.0000000 0.1184211), wk = 0.0039216 k( 11) = ( 0.1315790 -0.0000000 0.1315790), wk = 0.0039216 k( 12) = ( 0.1447368 0.0000000 0.1447368), wk = 0.0039216 k( 13) = ( 0.1578947 -0.0000000 0.1578947), wk = 0.0039216 k( 14) = ( 0.1710526 -0.0000000 0.1710526), wk = 0.0039216 k( 15) = ( 0.1842105 -0.0000000 0.1842105), wk = 0.0039216 k( 16) = ( 0.1973684 -0.0000000 0.1973684), wk = 0.0039216 k( 17) = ( 0.2105263 -0.0000000 0.2105263), wk = 0.0039216 k( 18) = ( 0.2236842 -0.0000000 0.2236842), wk = 0.0039216 k( 19) = ( 0.2368421 -0.0000000 0.2368421), wk = 0.0039216 k( 20) = ( 0.2500000 -0.0000000 0.2500000), wk = 0.0039216 k( 21) = ( 0.2631579 0.0000000 0.2631579), wk = 0.0039216 k( 22) = ( 0.2763158 0.0000000 0.2763158), wk = 0.0039216 k( 23) = ( 0.2894737 0.0000000 0.2894737), wk = 0.0039216 k( 24) = ( 0.3026316 0.0000000 0.3026316), wk = 0.0039216 k( 25) = ( 0.3157895 -0.0000000 0.3157895), wk = 0.0039216 k( 26) = ( 0.3289474 -0.0000000 0.3289474), wk = 0.0039216 k( 27) = ( 0.3421053 -0.0000000 0.3421053), wk = 0.0039216 k( 28) = ( 0.3552632 -0.0000000 0.3552632), wk = 0.0039216 k( 29) = ( 0.3684211 -0.0000000 0.3684211), wk = 0.0039216 k( 30) = ( 0.3815789 -0.0000000 0.3815789), wk = 0.0039216 k( 31) = ( 0.3947368 -0.0000000 0.3947368), wk = 0.0039216 k( 32) = ( 0.4078947 -0.0000000 0.4078947), wk = 0.0039216 k( 33) = ( 0.4210526 -0.0000000 0.4210526), wk = 0.0039216 k( 34) = ( 0.4342105 0.0000000 0.4342105), wk = 0.0039216 k( 35) = ( 0.4473684 -0.0000000 0.4473684), wk = 0.0039216 k( 36) = ( 0.4605263 -0.0000000 0.4605263), wk = 0.0039216 k( 37) = ( 0.4736842 -0.0000000 0.4736842), wk = 0.0039216 k( 38) = ( 0.4868421 -0.0000000 0.4868421), wk = 0.0039216 k( 39) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0039216 k( 40) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0039216 k( 41) = ( 0.5000000 0.0131579 0.5131579), wk = 0.0039216 k( 42) = ( 0.5000000 0.0263158 0.5263158), wk = 0.0039216 k( 43) = ( 0.5000000 0.0394737 0.5394737), wk = 0.0039216 k( 44) = ( 0.5000000 0.0526316 0.5526316), wk = 0.0039216 k( 45) = ( 0.5000000 0.0657895 0.5657895), wk = 0.0039216 k( 46) = ( 0.5000000 0.0789474 0.5789474), wk = 0.0039216 k( 47) = ( 0.5000000 0.0921053 0.5921053), wk = 0.0039216 k( 48) = ( 0.5000000 0.1052632 0.6052632), wk = 0.0039216 k( 49) = ( 0.5000000 0.1184210 0.6184211), wk = 0.0039216 k( 50) = ( 0.5000000 0.1315789 0.6315789), wk = 0.0039216 k( 51) = ( 0.5000000 0.1447368 0.6447368), wk = 0.0039216 k( 52) = ( 0.5000000 0.1578947 0.6578947), wk = 0.0039216 k( 53) = ( 0.5000000 0.1710526 0.6710526), wk = 0.0039216 k( 54) = ( 0.5000000 0.1842105 0.6842105), wk = 0.0039216 k( 55) = ( 0.5000000 0.1973684 0.6973684), wk = 0.0039216 k( 56) = ( 0.5000000 0.2105263 0.7105263), wk = 0.0039216 k( 57) = ( 0.5000000 0.2236842 0.7236842), wk = 0.0039216 k( 58) = ( 0.5000000 0.2368421 0.7368421), wk = 0.0039216 k( 59) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0039216 k( 60) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0039216 k( 61) = ( 0.4910714 0.2589286 0.7500000), wk = 0.0039216 k( 62) = ( 0.4821429 0.2678571 0.7500000), wk = 0.0039216 k( 63) = ( 0.4732143 0.2767857 0.7500000), wk = 0.0039216 k( 64) = ( 0.4642857 0.2857143 0.7500000), wk = 0.0039216 k( 65) = ( 0.4553571 0.2946429 0.7500000), wk = 0.0039216 k( 66) = ( 0.4464286 0.3035714 0.7500000), wk = 0.0039216 k( 67) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0039216 k( 68) = ( 0.4285714 0.3214286 0.7500000), wk = 0.0039216 k( 69) = ( 0.4196429 0.3303571 0.7500000), wk = 0.0039216 k( 70) = ( 0.4107143 0.3392857 0.7500000), wk = 0.0039216 k( 71) = ( 0.4017857 0.3482143 0.7500000), wk = 0.0039216 k( 72) = ( 0.3928571 0.3571429 0.7500000), wk = 0.0039216 k( 73) = ( 0.3839286 0.3660714 0.7500000), wk = 0.0039216 k( 74) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0039216 k( 75) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0039216 k( 76) = ( 0.3656250 0.3656250 0.7312500), wk = 0.0039216 k( 77) = ( 0.3562500 0.3562500 0.7125000), wk = 0.0039216 k( 78) = ( 0.3468750 0.3468750 0.6937500), wk = 0.0039216 k( 79) = ( 0.3375000 0.3375000 0.6750000), wk = 0.0039216 k( 80) = ( 0.3281250 0.3281250 0.6562500), wk = 0.0039216 k( 81) = ( 0.3187500 0.3187500 0.6375000), wk = 0.0039216 k( 82) = ( 0.3093750 0.3093750 0.6187500), wk = 0.0039216 k( 83) = ( 0.3000000 0.3000000 0.6000000), wk = 0.0039216 k( 84) = ( 0.2906250 0.2906250 0.5812500), wk = 0.0039216 k( 85) = ( 0.2812500 0.2812500 0.5625000), wk = 0.0039216 k( 86) = ( 0.2718750 0.2718750 0.5437500), wk = 0.0039216 k( 87) = ( 0.2625000 0.2625000 0.5250000), wk = 0.0039216 k( 88) = ( 0.2531250 0.2531250 0.5062500), wk = 0.0039216 k( 89) = ( 0.2437500 0.2437500 0.4875000), wk = 0.0039216 k( 90) = ( 0.2343750 0.2343750 0.4687500), wk = 0.0039216 k( 91) = ( 0.2250000 0.2250000 0.4500000), wk = 0.0039216 k( 92) = ( 0.2156250 0.2156250 0.4312500), wk = 0.0039216 k( 93) = ( 0.2062500 0.2062500 0.4125000), wk = 0.0039216 k( 94) = ( 0.1968750 0.1968750 0.3937500), wk = 0.0039216 k( 95) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0039216 k( 96) = ( 0.1781250 0.1781250 0.3562500), wk = 0.0039216 k( 97) = ( 0.1687500 0.1687500 0.3375000), wk = 0.0039216 k( 98) = ( 0.1593750 0.1593750 0.3187500), wk = 0.0039216 k( 99) = ( 0.1500000 0.1500000 0.3000000), wk = 0.0039216 k( 100) = ( 0.1406250 0.1406250 0.2812500), wk = 0.0039216 k( 101) = ( 0.1312500 0.1312500 0.2625000), wk = 0.0039216 k( 102) = ( 0.1218750 0.1218750 0.2437500), wk = 0.0039216 k( 103) = ( 0.1125000 0.1125000 0.2250000), wk = 0.0039216 k( 104) = ( 0.1031250 0.1031250 0.2062500), wk = 0.0039216 k( 105) = ( 0.0937500 0.0937500 0.1875000), wk = 0.0039216 k( 106) = ( 0.0843750 0.0843750 0.1687500), wk = 0.0039216 k( 107) = ( 0.0750000 0.0750000 0.1500000), wk = 0.0039216 k( 108) = ( 0.0656250 0.0656250 0.1312500), wk = 0.0039216 k( 109) = ( 0.0562500 0.0562500 0.1125000), wk = 0.0039216 k( 110) = ( 0.0468750 0.0468750 0.0937500), wk = 0.0039216 k( 111) = ( 0.0375000 0.0375000 0.0750000), wk = 0.0039216 k( 112) = ( 0.0281250 0.0281250 0.0562500), wk = 0.0039216 k( 113) = ( 0.0187500 0.0187500 0.0375000), wk = 0.0039216 k( 114) = ( 0.0093750 0.0093750 0.0187500), wk = 0.0039216 k( 115) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039216 k( 116) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039216 k( 117) = ( 0.0151515 0.0151515 0.0151515), wk = 0.0039216 k( 118) = ( 0.0303030 0.0303030 0.0303030), wk = 0.0039216 k( 119) = ( 0.0454546 0.0454546 0.0454546), wk = 0.0039216 k( 120) = ( 0.0606061 0.0606061 0.0606061), wk = 0.0039216 k( 121) = ( 0.0757576 0.0757576 0.0757576), wk = 0.0039216 k( 122) = ( 0.0909091 0.0909091 0.0909091), wk = 0.0039216 k( 123) = ( 0.1060606 0.1060606 0.1060606), wk = 0.0039216 k( 124) = ( 0.1212121 0.1212121 0.1212121), wk = 0.0039216 k( 125) = ( 0.1363636 0.1363636 0.1363636), wk = 0.0039216 k( 126) = ( 0.1515151 0.1515151 0.1515151), wk = 0.0039216 k( 127) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0039216 k( 128) = ( 0.1818182 0.1818182 0.1818182), wk = 0.0039216 k( 129) = ( 0.1969697 0.1969697 0.1969697), wk = 0.0039216 k( 130) = ( 0.2121212 0.2121212 0.2121212), wk = 0.0039216 k( 131) = ( 0.2272727 0.2272727 0.2272727), wk = 0.0039216 k( 132) = ( 0.2424242 0.2424242 0.2424242), wk = 0.0039216 k( 133) = ( 0.2575758 0.2575758 0.2575758), wk = 0.0039216 k( 134) = ( 0.2727273 0.2727273 0.2727273), wk = 0.0039216 k( 135) = ( 0.2878788 0.2878788 0.2878788), wk = 0.0039216 k( 136) = ( 0.3030303 0.3030303 0.3030303), wk = 0.0039216 k( 137) = ( 0.3181818 0.3181818 0.3181818), wk = 0.0039216 k( 138) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0039216 k( 139) = ( 0.3484849 0.3484849 0.3484849), wk = 0.0039216 k( 140) = ( 0.3636364 0.3636364 0.3636364), wk = 0.0039216 k( 141) = ( 0.3787879 0.3787879 0.3787879), wk = 0.0039216 k( 142) = ( 0.3939394 0.3939394 0.3939394), wk = 0.0039216 k( 143) = ( 0.4090909 0.4090909 0.4090909), wk = 0.0039216 k( 144) = ( 0.4242424 0.4242424 0.4242424), wk = 0.0039216 k( 145) = ( 0.4393939 0.4393939 0.4393939), wk = 0.0039216 k( 146) = ( 0.4545455 0.4545455 0.4545455), wk = 0.0039216 k( 147) = ( 0.4696970 0.4696970 0.4696970), wk = 0.0039216 k( 148) = ( 0.4848485 0.4848485 0.4848485), wk = 0.0039216 k( 149) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0039216 k( 150) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0039216 k( 151) = ( 0.5054348 0.4891304 0.5054348), wk = 0.0039216 k( 152) = ( 0.5108696 0.4782609 0.5108696), wk = 0.0039216 k( 153) = ( 0.5163043 0.4673913 0.5163043), wk = 0.0039216 k( 154) = ( 0.5217391 0.4565217 0.5217391), wk = 0.0039216 k( 155) = ( 0.5271739 0.4456522 0.5271739), wk = 0.0039216 k( 156) = ( 0.5326087 0.4347826 0.5326087), wk = 0.0039216 k( 157) = ( 0.5380435 0.4239130 0.5380435), wk = 0.0039216 k( 158) = ( 0.5434783 0.4130435 0.5434783), wk = 0.0039216 k( 159) = ( 0.5489130 0.4021739 0.5489130), wk = 0.0039216 k( 160) = ( 0.5543478 0.3913044 0.5543478), wk = 0.0039216 k( 161) = ( 0.5597826 0.3804348 0.5597826), wk = 0.0039216 k( 162) = ( 0.5652174 0.3695652 0.5652174), wk = 0.0039216 k( 163) = ( 0.5706522 0.3586956 0.5706522), wk = 0.0039216 k( 164) = ( 0.5760870 0.3478261 0.5760870), wk = 0.0039216 k( 165) = ( 0.5815217 0.3369565 0.5815217), wk = 0.0039216 k( 166) = ( 0.5869565 0.3260870 0.5869565), wk = 0.0039216 k( 167) = ( 0.5923913 0.3152174 0.5923913), wk = 0.0039216 k( 168) = ( 0.5978261 0.3043478 0.5978261), wk = 0.0039216 k( 169) = ( 0.6032609 0.2934783 0.6032609), wk = 0.0039216 k( 170) = ( 0.6086957 0.2826087 0.6086957), wk = 0.0039216 k( 171) = ( 0.6141304 0.2717391 0.6141304), wk = 0.0039216 k( 172) = ( 0.6195652 0.2608696 0.6195652), wk = 0.0039216 k( 173) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0039216 k( 174) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0039216 k( 175) = ( 0.6160714 0.2500000 0.6339286), wk = 0.0039216 k( 176) = ( 0.6071429 0.2500000 0.6428571), wk = 0.0039216 k( 177) = ( 0.5982143 0.2500000 0.6517857), wk = 0.0039216 k( 178) = ( 0.5892857 0.2500000 0.6607143), wk = 0.0039216 k( 179) = ( 0.5803571 0.2500000 0.6696429), wk = 0.0039216 k( 180) = ( 0.5714286 0.2500000 0.6785714), wk = 0.0039216 k( 181) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0039216 k( 182) = ( 0.5535714 0.2500000 0.6964286), wk = 0.0039216 k( 183) = ( 0.5446429 0.2500000 0.7053571), wk = 0.0039216 k( 184) = ( 0.5357143 0.2500000 0.7142857), wk = 0.0039216 k( 185) = ( 0.5267857 0.2500000 0.7232143), wk = 0.0039216 k( 186) = ( 0.5178571 0.2500000 0.7321429), wk = 0.0039216 k( 187) = ( 0.5089286 0.2500000 0.7410714), wk = 0.0039216 k( 188) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0039216 k( 189) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0039216 k( 190) = ( 0.5000000 0.2592593 0.7407407), wk = 0.0039216 k( 191) = ( 0.5000000 0.2685185 0.7314815), wk = 0.0039216 k( 192) = ( 0.5000000 0.2777778 0.7222222), wk = 0.0039216 k( 193) = ( 0.5000000 0.2870370 0.7129630), wk = 0.0039216 k( 194) = ( 0.5000000 0.2962963 0.7037037), wk = 0.0039216 k( 195) = ( 0.5000000 0.3055556 0.6944444), wk = 0.0039216 k( 196) = ( 0.5000000 0.3148148 0.6851852), wk = 0.0039216 k( 197) = ( 0.5000000 0.3240741 0.6759259), wk = 0.0039216 k( 198) = ( 0.5000000 0.3333333 0.6666667), wk = 0.0039216 k( 199) = ( 0.5000000 0.3425926 0.6574074), wk = 0.0039216 k( 200) = ( 0.5000000 0.3518519 0.6481482), wk = 0.0039216 k( 201) = ( 0.5000000 0.3611111 0.6388889), wk = 0.0039216 k( 202) = ( 0.5000000 0.3703704 0.6296296), wk = 0.0039216 k( 203) = ( 0.5000000 0.3796296 0.6203704), wk = 0.0039216 k( 204) = ( 0.5000000 0.3888889 0.6111111), wk = 0.0039216 k( 205) = ( 0.5000000 0.3981481 0.6018519), wk = 0.0039216 k( 206) = ( 0.5000000 0.4074074 0.5925926), wk = 0.0039216 k( 207) = ( 0.5000000 0.4166667 0.5833333), wk = 0.0039216 k( 208) = ( 0.5000000 0.4259259 0.5740741), wk = 0.0039216 k( 209) = ( 0.5000000 0.4351852 0.5648148), wk = 0.0039216 k( 210) = ( 0.5000000 0.4444444 0.5555556), wk = 0.0039216 k( 211) = ( 0.5000000 0.4537037 0.5462963), wk = 0.0039216 k( 212) = ( 0.5000000 0.4629630 0.5370370), wk = 0.0039216 k( 213) = ( 0.5000000 0.4722222 0.5277778), wk = 0.0039216 k( 214) = ( 0.5000000 0.4814815 0.5185185), wk = 0.0039216 k( 215) = ( 0.5000000 0.4907407 0.5092593), wk = 0.0039216 k( 216) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0039216 k( 217) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0039216 k( 218) = ( 0.4945652 0.4945652 0.5108696), wk = 0.0039216 k( 219) = ( 0.4891304 0.4891304 0.5217391), wk = 0.0039216 k( 220) = ( 0.4836956 0.4836956 0.5326087), wk = 0.0039216 k( 221) = ( 0.4782609 0.4782609 0.5434783), wk = 0.0039216 k( 222) = ( 0.4728261 0.4728261 0.5543478), wk = 0.0039216 k( 223) = ( 0.4673913 0.4673913 0.5652174), wk = 0.0039216 k( 224) = ( 0.4619565 0.4619565 0.5760870), wk = 0.0039216 k( 225) = ( 0.4565217 0.4565217 0.5869565), wk = 0.0039216 k( 226) = ( 0.4510870 0.4510870 0.5978261), wk = 0.0039216 k( 227) = ( 0.4456522 0.4456522 0.6086957), wk = 0.0039216 k( 228) = ( 0.4402174 0.4402174 0.6195652), wk = 0.0039216 k( 229) = ( 0.4347826 0.4347826 0.6304348), wk = 0.0039216 k( 230) = ( 0.4293478 0.4293478 0.6413044), wk = 0.0039216 k( 231) = ( 0.4239130 0.4239130 0.6521739), wk = 0.0039216 k( 232) = ( 0.4184783 0.4184783 0.6630435), wk = 0.0039216 k( 233) = ( 0.4130435 0.4130435 0.6739130), wk = 0.0039216 k( 234) = ( 0.4076087 0.4076087 0.6847826), wk = 0.0039216 k( 235) = ( 0.4021739 0.4021739 0.6956522), wk = 0.0039216 k( 236) = ( 0.3967391 0.3967391 0.7065217), wk = 0.0039216 k( 237) = ( 0.3913044 0.3913044 0.7173913), wk = 0.0039216 k( 238) = ( 0.3858696 0.3858696 0.7282609), wk = 0.0039216 k( 239) = ( 0.3804348 0.3804348 0.7391304), wk = 0.0039216 k( 240) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0039216 k( 241) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0039216 k( 242) = ( 0.6160714 0.2321429 0.6160714), wk = 0.0039216 k( 243) = ( 0.6071429 0.2142857 0.6071429), wk = 0.0039216 k( 244) = ( 0.5982143 0.1964286 0.5982143), wk = 0.0039216 k( 245) = ( 0.5892857 0.1785714 0.5892857), wk = 0.0039216 k( 246) = ( 0.5803571 0.1607143 0.5803571), wk = 0.0039216 k( 247) = ( 0.5714286 0.1428571 0.5714286), wk = 0.0039216 k( 248) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0039216 k( 249) = ( 0.5535714 0.1071429 0.5535714), wk = 0.0039216 k( 250) = ( 0.5446429 0.0892857 0.5446429), wk = 0.0039216 k( 251) = ( 0.5357143 0.0714286 0.5357143), wk = 0.0039216 k( 252) = ( 0.5267857 0.0535714 0.5267857), wk = 0.0039216 k( 253) = ( 0.5178571 0.0357143 0.5178571), wk = 0.0039216 k( 254) = ( 0.5089286 0.0178571 0.5089286), wk = 0.0039216 k( 255) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0039216 Dense grid: 72497 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 28811 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 150, 32) NL pseudopotentials 0.12 Mb ( 75, 102) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1510) G-vector shells 0.00 Mb ( 465) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.29 Mb ( 150, 128) Each subspace H/S matrix 0.25 Mb ( 128, 128) Each matrix 0.10 Mb ( 102, 2, 32) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./Rb2Te.save/charge-density.dat Starting wfc are 40 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 42.3 secs Computing kpt #: 2 total cpu time spent up to now is 43.4 secs Computing kpt #: 3 total cpu time spent up to now is 44.5 secs Computing kpt #: 4 total cpu time spent up to now is 45.7 secs Computing kpt #: 5 total cpu time spent up to now is 46.8 secs Computing kpt #: 6 total cpu time spent up to now is 48.0 secs Computing kpt #: 7 total cpu time spent up to now is 49.1 secs Computing kpt #: 8 total cpu time spent up to now is 50.5 secs Computing kpt #: 9 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 52.5 secs Computing kpt #: 10 total cpu time spent up to now is 54.1 secs Computing kpt #: 11 total cpu time spent up to now is 55.4 secs Computing kpt #: 12 total cpu time spent up to now is 56.4 secs Computing kpt #: 13 total cpu time spent up to now is 57.3 secs Computing kpt #: 14 total cpu time spent up to now is 58.2 secs Computing kpt #: 15 total cpu time spent up to now is 59.0 secs Computing kpt #: 16 total cpu time spent up to now is 59.8 secs Computing kpt #: 17 total cpu time spent up to now is 60.6 secs Computing kpt #: 18 total cpu time spent up to now is 61.4 secs Computing kpt #: 19 total cpu time spent up to now is 62.2 secs Computing kpt #: 20 total cpu time spent up to now is 63.1 secs Computing kpt #: 21 total cpu time spent up to now is 63.9 secs Computing kpt #: 22 total cpu time spent up to now is 64.7 secs Computing kpt #: 23 total cpu time spent up to now is 65.5 secs Computing kpt #: 24 total cpu time spent up to now is 66.2 secs Computing kpt #: 25 total cpu time spent up to now is 67.0 secs Computing kpt #: 26 total cpu time spent up to now is 67.9 secs Computing kpt #: 27 total cpu time spent up to now is 68.7 secs Computing kpt #: 28 total cpu time spent up to now is 69.5 secs Computing kpt #: 29 total cpu time spent up to now is 70.3 secs Computing kpt #: 30 total cpu time spent up to now is 71.2 secs Computing kpt #: 31 total cpu time spent up to now is 72.0 secs Computing kpt #: 32 total cpu time spent up to now is 72.8 secs Computing kpt #: 33 total cpu time spent up to now is 73.6 secs Computing kpt #: 34 total cpu time spent up to now is 74.5 secs Computing kpt #: 35 total cpu time spent up to now is 75.3 secs Computing kpt #: 36 total cpu time spent up to now is 76.2 secs Computing kpt #: 37 total cpu time spent up to now is 77.1 secs Computing kpt #: 38 total cpu time spent up to now is 77.9 secs Computing kpt #: 39 total cpu time spent up to now is 78.7 secs Computing kpt #: 40 total cpu time spent up to now is 79.5 secs Computing kpt #: 41 total cpu time spent up to now is 80.4 secs Computing kpt #: 42 total cpu time spent up to now is 81.2 secs Computing kpt #: 43 total cpu time spent up to now is 82.1 secs Computing kpt #: 44 total cpu time spent up to now is 83.0 secs Computing kpt #: 45 total cpu time spent up to now is 83.9 secs Computing kpt #: 46 total cpu time spent up to now is 84.8 secs Computing kpt #: 47 total cpu time spent up to now is 85.9 secs Computing kpt #: 48 total cpu time spent up to now is 87.0 secs Computing kpt #: 49 total cpu time spent up to now is 88.1 secs Computing kpt #: 50 total cpu time spent up to now is 89.4 secs Computing kpt #: 51 total cpu time spent up to now is 90.8 secs Computing kpt #: 52 total cpu time spent up to now is 91.9 secs Computing kpt #: 53 total cpu time spent up to now is 93.0 secs Computing kpt #: 54 total cpu time spent up to now is 93.9 secs Computing kpt #: 55 total cpu time spent up to now is 94.8 secs Computing kpt #: 56 total cpu time spent up to now is 95.6 secs Computing kpt #: 57 total cpu time spent up to now is 96.4 secs Computing kpt #: 58 total cpu time spent up to now is 97.1 secs Computing kpt #: 59 total cpu time spent up to now is 98.0 secs Computing kpt #: 60 total cpu time spent up to now is 98.8 secs Computing kpt #: 61 total cpu time spent up to now is 99.6 secs Computing kpt #: 62 total cpu time spent up to now is 100.4 secs Computing kpt #: 63 total cpu time spent up to now is 101.2 secs Computing kpt #: 64 total cpu time spent up to now is 101.9 secs Computing kpt #: 65 total cpu time spent up to now is 102.7 secs Computing kpt #: 66 total cpu time spent up to now is 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spent up to now is 129.9 secs Computing kpt #: 98 total cpu time spent up to now is 131.2 secs Computing kpt #: 99 total cpu time spent up to now is 132.5 secs Computing kpt #: 100 total cpu time spent up to now is 133.6 secs Computing kpt #: 101 total cpu time spent up to now is 134.8 secs Computing kpt #: 102 total cpu time spent up to now is 136.0 secs Computing kpt #: 103 total cpu time spent up to now is 137.1 secs Computing kpt #: 104 total cpu time spent up to now is 138.3 secs Computing kpt #: 105 total cpu time spent up to now is 139.4 secs Computing kpt #: 106 total cpu time spent up to now is 140.6 secs Computing kpt #: 107 total cpu time spent up to now is 141.9 secs Computing kpt #: 108 total cpu time spent up to now is 143.0 secs Computing kpt #: 109 total cpu time spent up to now is 144.1 secs Computing kpt #: 110 total cpu time spent up to now is 145.2 secs Computing kpt #: 111 total cpu time spent up to now is 146.5 secs Computing kpt #: 112 total cpu time spent up to 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Computing kpt #: 143 total cpu time spent up to now is 177.1 secs Computing kpt #: 144 total cpu time spent up to now is 177.8 secs Computing kpt #: 145 total cpu time spent up to now is 178.5 secs Computing kpt #: 146 total cpu time spent up to now is 179.2 secs Computing kpt #: 147 total cpu time spent up to now is 179.9 secs Computing kpt #: 148 total cpu time spent up to now is 180.6 secs Computing kpt #: 149 total cpu time spent up to now is 181.3 secs Computing kpt #: 150 total cpu time spent up to now is 182.0 secs Computing kpt #: 151 total cpu time spent up to now is 182.8 secs Computing kpt #: 152 total cpu time spent up to now is 183.5 secs Computing kpt #: 153 total cpu time spent up to now is 184.2 secs Computing kpt #: 154 total cpu time spent up to now is 184.9 secs Computing kpt #: 155 total cpu time spent up to now is 185.7 secs Computing kpt #: 156 total cpu time spent up to now is 186.4 secs Computing kpt #: 157 total cpu time spent up to now is 187.1 secs Computing kpt #: 158 total cpu time spent up to now is 188.0 secs Computing kpt #: 159 total cpu time spent up to now is 188.8 secs Computing kpt #: 160 total cpu time spent up to now is 189.6 secs Computing kpt #: 161 total cpu time spent up to now is 190.3 secs Computing kpt #: 162 total cpu time spent up to now is 191.1 secs Computing kpt #: 163 total cpu time spent up to now is 191.9 secs Computing kpt #: 164 total cpu time spent up to now is 192.7 secs Computing kpt #: 165 total cpu time spent up to now is 193.5 secs Computing kpt #: 166 total cpu time spent up to now is 194.3 secs Computing kpt #: 167 total cpu time spent up to now is 195.2 secs Computing kpt #: 168 total cpu time spent up to now is 196.0 secs Computing kpt #: 169 total cpu time spent up to now is 196.9 secs Computing kpt #: 170 total cpu time spent up to now is 197.9 secs Computing kpt #: 171 total cpu time spent up to now is 198.8 secs Computing kpt #: 172 total cpu time spent up to now is 199.9 secs Computing kpt #: 173 total cpu time spent up to now is 200.9 secs Computing kpt #: 174 total cpu time spent up to now is 201.9 secs Computing kpt #: 175 total cpu time spent up to now is 202.9 secs Computing kpt #: 176 total cpu time spent up to now is 203.9 secs Computing kpt #: 177 total cpu time spent up to now is 204.8 secs Computing kpt #: 178 total cpu time spent up to now is 205.7 secs Computing kpt #: 179 total cpu time spent up to now is 206.5 secs Computing kpt #: 180 total cpu time spent up to now is 207.3 secs Computing kpt #: 181 total cpu time spent up to now is 208.1 secs Computing kpt #: 182 total cpu time spent up to now is 208.9 secs Computing kpt #: 183 total cpu time spent up to now is 209.7 secs Computing kpt #: 184 total cpu time spent up to now is 210.5 secs Computing kpt #: 185 total cpu time spent up to now is 211.3 secs Computing kpt #: 186 total cpu time spent up to now is 212.1 secs Computing kpt #: 187 total cpu time spent up to now is 212.9 secs Computing kpt #: 188 total cpu 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up to now is 225.7 secs Computing kpt #: 204 total cpu time spent up to now is 226.5 secs Computing kpt #: 205 total cpu time spent up to now is 227.3 secs Computing kpt #: 206 total cpu time spent up to now is 228.0 secs Computing kpt #: 207 total cpu time spent up to now is 228.8 secs Computing kpt #: 208 total cpu time spent up to now is 229.5 secs Computing kpt #: 209 total cpu time spent up to now is 230.3 secs Computing kpt #: 210 total cpu time spent up to now is 231.1 secs Computing kpt #: 211 total cpu time spent up to now is 231.8 secs Computing kpt #: 212 total cpu time spent up to now is 232.6 secs Computing kpt #: 213 total cpu time spent up to now is 233.3 secs Computing kpt #: 214 total cpu time spent up to now is 234.0 secs Computing kpt #: 215 total cpu time spent up to now is 234.7 secs Computing kpt #: 216 total cpu time spent up to now is 235.4 secs Computing kpt #: 217 total cpu time spent up to now is 236.1 secs Computing kpt #: 218 total cpu time spent up to now is 236.8 secs Computing kpt #: 219 total cpu time spent up to now is 237.6 secs Computing kpt #: 220 total cpu time spent up to now is 238.4 secs Computing kpt #: 221 total cpu time spent up to now is 239.1 secs Computing kpt #: 222 total cpu time spent up to now is 239.8 secs Computing kpt #: 223 total cpu time spent up to now is 240.6 secs Computing kpt #: 224 total cpu time spent up to now is 241.3 secs Computing kpt #: 225 total cpu time spent up to now is 242.1 secs Computing kpt #: 226 total cpu time spent up to now is 242.9 secs Computing kpt #: 227 total cpu time spent up to now is 243.6 secs Computing kpt #: 228 total cpu time spent up to now is 244.4 secs Computing kpt #: 229 total cpu time spent up to now is 245.2 secs Computing kpt #: 230 total cpu time spent up to now is 245.9 secs Computing kpt #: 231 total cpu time spent up to now is 246.7 secs Computing kpt #: 232 total cpu time spent up to now is 247.5 secs Computing kpt #: 233 total cpu time spent up to now is 248.4 secs Computing kpt #: 234 total cpu time spent up to now is 249.2 secs Computing kpt #: 235 total cpu time spent up to now is 250.1 secs Computing kpt #: 236 total cpu time spent up to now is 250.9 secs Computing kpt #: 237 total cpu time spent up to now is 251.8 secs Computing kpt #: 238 total cpu time spent up to now is 252.8 secs Computing kpt #: 239 total cpu time spent up to now is 253.8 secs Computing kpt #: 240 total cpu time spent up to now is 254.9 secs Computing kpt #: 241 total cpu time spent up to now is 255.9 secs Computing kpt #: 242 total cpu time spent up to now is 257.1 secs Computing kpt #: 243 total cpu time spent up to now is 258.2 secs Computing kpt #: 244 total cpu time spent up to now is 259.3 secs Computing kpt #: 245 total cpu time spent up to now is 260.3 secs Computing kpt #: 246 total cpu time spent up to now is 261.4 secs Computing kpt #: 247 total cpu time spent up to now is 262.4 secs Computing kpt #: 248 total cpu time spent up to now is 263.4 secs Computing kpt #: 249 total cpu time spent up to now is 264.2 secs Computing kpt #: 250 total cpu time spent up to now is 265.1 secs Computing kpt #: 251 total cpu time spent up to now is 266.0 secs Computing kpt #: 252 total cpu time spent up to now is 266.9 secs Computing kpt #: 253 total cpu time spent up to now is 267.8 secs Computing kpt #: 254 total cpu time spent up to now is 268.6 secs Computing kpt #: 255 total cpu time spent up to now is 269.4 secs ethr = 4.17E-11, avg # of iterations = 36.6 total cpu time spent up to now is 269.6 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3695 PWs) bands (ev): -24.0325 -24.0325 -23.9923 -23.9923 -8.8187 -8.8187 -8.6505 -8.6505 -7.9630 -7.9630 -7.9630 -7.9630 -7.7657 -7.7657 -7.7657 -7.7657 -6.1387 -6.1387 1.7403 1.7403 2.3634 2.3634 2.3634 2.3634 4.3390 4.3390 6.7682 6.7682 6.7682 6.7682 8.6847 8.6847 k = 0.0132-0.0076 0.0107 ( 3671 PWs) bands (ev): -24.0324 -24.0324 -23.9923 -23.9923 -8.8187 -8.8187 -8.6506 -8.6506 -7.9631 -7.9631 -7.9627 -7.9627 -7.7662 -7.7662 -7.7656 -7.7656 -6.1382 -6.1382 1.7401 1.7401 2.3620 2.3620 2.3638 2.3638 4.3439 4.3439 6.7677 6.7677 6.7693 6.7693 8.6832 8.6832 k = 0.0263-0.0152 0.0215 ( 3659 PWs) bands (ev): -24.0324 -24.0324 -23.9923 -23.9923 -8.8184 -8.8184 -8.6511 -8.6511 -7.9634 -7.9634 -7.9619 -7.9619 -7.7679 -7.7679 -7.7655 -7.7655 -6.1365 -6.1365 1.7394 1.7394 2.3579 2.3579 2.3650 2.3650 4.3583 4.3583 6.7663 6.7663 6.7727 6.7727 8.6787 8.6787 k = 0.0395-0.0228 0.0322 ( 3643 PWs) bands (ev): -24.0323 -24.0323 -23.9924 -23.9924 -8.8180 -8.8180 -8.6519 -8.6519 -7.9638 -7.9638 -7.9606 -7.9606 -7.7707 -7.7707 -7.7652 -7.7652 -6.1338 -6.1338 1.7381 1.7381 2.3512 2.3512 2.3669 2.3669 4.3822 4.3822 6.7637 6.7637 6.7784 6.7784 8.6716 8.6716 k = 0.0526-0.0304 0.0430 ( 3635 PWs) bands (ev): -24.0321 -24.0321 -23.9925 -23.9925 -8.8175 -8.8175 -8.6531 -8.6531 -7.9644 -7.9644 -7.9589 -7.9589 -7.7745 -7.7745 -7.7648 -7.7648 -6.1301 -6.1301 1.7363 1.7363 2.3424 2.3424 2.3695 2.3695 4.4152 4.4152 6.7597 6.7597 6.7863 6.7863 8.6621 8.6621 k = 0.0658-0.0380 0.0537 ( 3627 PWs) bands (ev): -24.0319 -24.0319 -23.9927 -23.9927 -8.8169 -8.8169 -8.6546 -8.6546 -7.9652 -7.9652 -7.9567 -7.9567 -7.7792 -7.7792 -7.7643 -7.7643 -6.1255 -6.1255 1.7339 1.7339 2.3317 2.3317 2.3729 2.3729 4.4567 4.4567 6.7539 6.7539 6.7964 6.7964 8.6508 8.6508 k = 0.0789-0.0456 0.0645 ( 3631 PWs) bands (ev): -24.0316 -24.0316 -23.9930 -23.9930 -8.8162 -8.8162 -8.6565 -8.6565 -7.9663 -7.9663 -7.9540 -7.9540 -7.7850 -7.7850 -7.7637 -7.7637 -6.1198 -6.1198 1.7308 1.7308 2.3199 2.3199 2.3769 2.3769 4.5064 4.5064 6.7459 6.7459 6.8088 6.8088 8.6384 8.6384 k = 0.0921-0.0532 0.0752 ( 3623 PWs) bands (ev): -24.0313 -24.0313 -23.9932 -23.9932 -8.8154 -8.8154 -8.6587 -8.6587 -7.9674 -7.9674 -7.9508 -7.9508 -7.7915 -7.7915 -7.7630 -7.7630 -6.1134 -6.1134 1.7269 1.7269 2.3072 2.3072 2.3816 2.3816 4.5636 4.5636 6.7351 6.7351 6.8234 6.8234 8.6259 8.6259 k = 0.1053-0.0608 0.0859 ( 3615 PWs) bands (ev): -24.0310 -24.0310 -23.9935 -23.9935 -8.8144 -8.8144 -8.6612 -8.6612 -7.9688 -7.9688 -7.9472 -7.9472 -7.7988 -7.7988 -7.7622 -7.7622 -6.1061 -6.1061 1.7222 1.7222 2.2943 2.2943 2.3870 2.3870 4.6277 4.6277 6.7211 6.7211 6.8401 6.8401 8.6141 8.6141 k = 0.1184-0.0684 0.0967 ( 3623 PWs) bands (ev): -24.0306 -24.0306 -23.9939 -23.9939 -8.8135 -8.8135 -8.6640 -8.6640 -7.9703 -7.9703 -7.9432 -7.9432 -7.8068 -7.8068 -7.7613 -7.7613 -6.0981 -6.0981 1.7165 1.7165 2.2817 2.2817 2.3929 2.3929 4.6982 4.6982 6.7035 6.7035 6.8591 6.8591 8.5438 8.5438 k = 0.1316-0.0760 0.1074 ( 3615 PWs) bands (ev): -24.0302 -24.0302 -23.9943 -23.9943 -8.8124 -8.8124 -8.6672 -8.6672 -7.9719 -7.9719 -7.9387 -7.9387 -7.8154 -7.8154 -7.7603 -7.7603 -6.0895 -6.0895 1.7099 1.7099 2.2697 2.2697 2.3994 2.3994 4.7744 4.7744 6.6820 6.6820 6.8801 6.8801 8.4373 8.4373 k = 0.1447-0.0836 0.1182 ( 3623 PWs) bands (ev): -24.0298 -24.0298 -23.9947 -23.9947 -8.8113 -8.8113 -8.6707 -8.6707 -7.9737 -7.9737 -7.9339 -7.9339 -7.8244 -7.8244 -7.7593 -7.7593 -6.0804 -6.0804 1.7024 1.7024 2.2586 2.2586 2.4063 2.4063 4.8557 4.8557 6.6566 6.6566 6.9032 6.9032 8.3268 8.3268 k = 0.1579-0.0912 0.1289 ( 3623 PWs) bands (ev): -24.0293 -24.0293 -23.9951 -23.9951 -8.8101 -8.8101 -8.6745 -8.6745 -7.9755 -7.9755 -7.9286 -7.9286 -7.8338 -7.8338 -7.7582 -7.7582 -6.0707 -6.0707 1.6939 1.6939 2.2489 2.2489 2.4137 2.4137 4.9414 4.9414 6.6274 6.6274 6.9284 6.9284 8.2140 8.2140 k = 0.1711-0.0988 0.1397 ( 3627 PWs) bands (ev): -24.0288 -24.0288 -23.9956 -23.9956 -8.8090 -8.8090 -8.6786 -8.6786 -7.9775 -7.9775 -7.9230 -7.9230 -7.8435 -7.8435 -7.7570 -7.7570 -6.0608 -6.0608 1.6846 1.6846 2.2405 2.2405 2.4215 2.4215 5.0308 5.0308 6.5948 6.5948 6.9555 6.9555 8.1001 8.1001 k = 0.1842-0.1064 0.1504 ( 3615 PWs) bands (ev): -24.0283 -24.0283 -23.9960 -23.9960 -8.8077 -8.8077 -8.6830 -8.6830 -7.9796 -7.9796 -7.9170 -7.9170 -7.8533 -7.8533 -7.7558 -7.7558 -6.0505 -6.0505 1.6745 1.6745 2.2337 2.2337 2.4296 2.4296 5.1231 5.1231 6.5596 6.5596 6.9846 6.9846 7.9860 7.9860 k = 0.1974-0.1140 0.1612 ( 3615 PWs) bands (ev): -24.0277 -24.0277 -23.9965 -23.9965 -8.8065 -8.8065 -8.6876 -8.6876 -7.9817 -7.9817 -7.9108 -7.9108 -7.8632 -7.8632 -7.7545 -7.7545 -6.0400 -6.0400 1.6637 1.6637 2.2284 2.2284 2.4380 2.4380 5.2172 5.2172 6.5231 6.5231 7.0155 7.0155 7.8725 7.8725 k = 0.2105-0.1215 0.1719 ( 3619 PWs) bands (ev): -24.0272 -24.0272 -23.9970 -23.9970 -8.8054 -8.8054 -8.6925 -8.6925 -7.9839 -7.9839 -7.9043 -7.9043 -7.8731 -7.8731 -7.7532 -7.7532 -6.0295 -6.0295 1.6524 1.6524 2.2246 2.2246 2.4466 2.4466 5.3117 5.3117 6.4868 6.4868 7.0482 7.0482 7.7605 7.7605 k = 0.2237-0.1291 0.1826 ( 3611 PWs) bands (ev): -24.0266 -24.0266 -23.9975 -23.9975 -8.8042 -8.8042 -8.6976 -8.6976 -7.9862 -7.9862 -7.8976 -7.8976 -7.8829 -7.8829 -7.7519 -7.7519 -6.0188 -6.0188 1.6407 1.6407 2.2223 2.2223 2.4553 2.4553 5.4047 5.4047 6.4530 6.4530 7.0826 7.0826 7.6505 7.6505 k = 0.2368-0.1367 0.1934 ( 3611 PWs) bands (ev): -24.0260 -24.0260 -23.9980 -23.9980 -8.8031 -8.8031 -8.7029 -8.7029 -7.9885 -7.9885 -7.8925 -7.8925 -7.8907 -7.8907 -7.7506 -7.7506 -6.0083 -6.0083 1.6289 1.6289 2.2213 2.2213 2.4642 2.4642 5.4934 5.4934 6.4250 6.4250 7.1186 7.1186 7.5430 7.5430 k = 0.2500-0.1443 0.2041 ( 3591 PWs) bands (ev): -24.0254 -24.0254 -23.9986 -23.9986 -8.8020 -8.8020 -8.7083 -8.7083 -7.9907 -7.9907 -7.9019 -7.9019 -7.8837 -7.8837 -7.7492 -7.7492 -5.9978 -5.9978 1.6171 1.6171 2.2215 2.2215 2.4730 2.4730 5.5740 5.5740 6.4070 6.4070 7.1560 7.1560 7.4385 7.4385 k = 0.2632-0.1519 0.2149 ( 3595 PWs) bands (ev): -24.0249 -24.0249 -23.9991 -23.9991 -8.8010 -8.8010 -8.7138 -8.7138 -7.9930 -7.9930 -7.9110 -7.9110 -7.8766 -7.8766 -7.7478 -7.7478 -5.9875 -5.9875 1.6054 1.6054 2.2227 2.2227 2.4818 2.4818 5.6411 5.6411 6.4048 6.4048 7.1948 7.1948 7.3375 7.3375 k = 0.2763-0.1595 0.2256 ( 3595 PWs) bands (ev): -24.0243 -24.0243 -23.9996 -23.9996 -8.8000 -8.8000 -8.7194 -8.7194 -7.9953 -7.9953 -7.9198 -7.9198 -7.8695 -7.8695 -7.7464 -7.7464 -5.9774 -5.9774 1.5940 1.5940 2.2247 2.2247 2.4905 2.4905 5.6894 5.6894 6.4241 6.4241 7.2333 7.2333 7.2417 7.2417 k = 0.2895-0.1671 0.2364 ( 3591 PWs) bands (ev): -24.0237 -24.0237 -24.0001 -24.0001 -8.7991 -8.7991 -8.7251 -8.7251 -7.9975 -7.9975 -7.9281 -7.9281 -7.8624 -7.8624 -7.7451 -7.7451 -5.9676 -5.9676 1.5829 1.5829 2.2275 2.2275 2.4990 2.4990 5.7156 5.7156 6.4685 6.4685 7.1469 7.1469 7.2758 7.2758 k = 0.3026-0.1747 0.2471 ( 3591 PWs) bands (ev): -24.0231 -24.0231 -24.0007 -24.0007 -8.7982 -8.7982 -8.7307 -8.7307 -7.9997 -7.9997 -7.9360 -7.9360 -7.8553 -7.8553 -7.7438 -7.7438 -5.9582 -5.9582 1.5724 1.5724 2.2309 2.2309 2.5074 2.5074 5.7210 5.7210 6.5371 6.5371 7.0581 7.0581 7.3175 7.3175 k = 0.3158-0.1823 0.2578 ( 3575 PWs) bands (ev): -24.0226 -24.0226 -24.0011 -24.0011 -8.7974 -8.7974 -8.7362 -8.7362 -8.0018 -8.0018 -7.9435 -7.9435 -7.8484 -7.8484 -7.7425 -7.7425 -5.9492 -5.9492 1.5624 1.5624 2.2347 2.2347 2.5154 2.5154 5.7101 5.7101 6.6255 6.6255 6.9739 6.9739 7.3598 7.3598 k = 0.3289-0.1899 0.2686 ( 3567 PWs) bands (ev): -24.0220 -24.0220 -24.0016 -24.0016 -8.7967 -8.7967 -8.7417 -8.7417 -8.0039 -8.0039 -7.9505 -7.9505 -7.8417 -7.8417 -7.7413 -7.7413 -5.9406 -5.9406 1.5531 1.5531 2.2388 2.2388 2.5232 2.5232 5.6882 5.6882 6.7284 6.7284 6.8947 6.8947 7.4023 7.4023 k = 0.3421-0.1975 0.2793 ( 3579 PWs) bands (ev): -24.0216 -24.0216 -24.0021 -24.0021 -8.7960 -8.7960 -8.7470 -8.7470 -8.0058 -8.0058 -7.9570 -7.9570 -7.8352 -7.8352 -7.7401 -7.7401 -5.9325 -5.9325 1.5445 1.5445 2.2430 2.2430 2.5305 2.5305 5.6599 5.6599 6.8205 6.8205 6.8416 6.8416 7.4448 7.4448 k = 0.3553-0.2051 0.2901 ( 3599 PWs) bands (ev): -24.0211 -24.0211 -24.0025 -24.0025 -8.7954 -8.7954 -8.7522 -8.7522 -8.0077 -8.0077 -7.9630 -7.9630 -7.8290 -7.8290 -7.7391 -7.7391 -5.9249 -5.9249 1.5365 1.5365 2.2473 2.2473 2.5374 2.5374 5.6283 5.6283 6.7516 6.7516 6.9618 6.9618 7.4869 7.4869 k = 0.3684-0.2127 0.3008 ( 3607 PWs) bands (ev): -24.0207 -24.0207 -24.0029 -24.0029 -8.7949 -8.7949 -8.7570 -8.7570 -8.0094 -8.0094 -7.9685 -7.9685 -7.8231 -7.8231 -7.7381 -7.7381 -5.9179 -5.9179 1.5293 1.5293 2.2516 2.2516 2.5439 2.5439 5.5956 5.5956 6.6881 6.6881 7.0867 7.0867 7.5281 7.5281 k = 0.3816-0.2203 0.3116 ( 3599 PWs) bands (ev): -24.0203 -24.0203 -24.0033 -24.0033 -8.7944 -8.7944 -8.7616 -8.7616 -8.0110 -8.0110 -7.9735 -7.9735 -7.8176 -7.8176 -7.7371 -7.7371 -5.9115 -5.9115 1.5229 1.5229 2.2557 2.2557 2.5499 2.5499 5.5634 5.5634 6.6302 6.6302 7.2143 7.2143 7.5681 7.5681 k = 0.3947-0.2279 0.3223 ( 3607 PWs) bands (ev): -24.0199 -24.0199 -24.0036 -24.0036 -8.7940 -8.7940 -8.7658 -8.7658 -8.0124 -8.0124 -7.9779 -7.9779 -7.8126 -7.8126 -7.7362 -7.7362 -5.9056 -5.9056 1.5171 1.5171 2.2596 2.2596 2.5553 2.5553 5.5326 5.5326 6.5781 6.5781 7.3433 7.3433 7.6063 7.6063 k = 0.4079-0.2355 0.3330 ( 3603 PWs) bands (ev): -24.0196 -24.0196 -24.0039 -24.0039 -8.7937 -8.7937 -8.7696 -8.7696 -8.0137 -8.0137 -7.9818 -7.9818 -7.8080 -7.8080 -7.7354 -7.7354 -5.9004 -5.9004 1.5121 1.5121 2.2632 2.2632 2.5602 2.5602 5.5042 5.5042 6.5318 6.5318 7.4720 7.4720 7.6421 7.6421 k = 0.4211-0.2431 0.3438 ( 3603 PWs) bands (ev): -24.0193 -24.0193 -24.0042 -24.0042 -8.7934 -8.7934 -8.7730 -8.7730 -8.0148 -8.0148 -7.9852 -7.9852 -7.8039 -7.8039 -7.7348 -7.7348 -5.8959 -5.8959 1.5078 1.5078 2.2665 2.2665 2.5645 2.5645 5.4786 5.4786 6.4915 6.4915 7.5988 7.5988 7.6749 7.6749 k = 0.4342-0.2507 0.3545 ( 3607 PWs) bands (ev): -24.0191 -24.0191 -24.0044 -24.0044 -8.7931 -8.7931 -8.7759 -8.7759 -8.0157 -8.0157 -7.9881 -7.9881 -7.8004 -7.8004 -7.7342 -7.7342 -5.8920 -5.8920 1.5042 1.5042 2.2693 2.2693 2.5681 2.5681 5.4563 5.4563 6.4572 6.4572 7.7042 7.7042 7.7216 7.7216 k = 0.4474-0.2583 0.3653 ( 3608 PWs) bands (ev): -24.0188 -24.0188 -24.0046 -24.0046 -8.7929 -8.7929 -8.7784 -8.7784 -8.0165 -8.0165 -7.9905 -7.9905 -7.7975 -7.7975 -7.7337 -7.7337 -5.8888 -5.8888 1.5013 1.5013 2.2717 2.2717 2.5712 2.5712 5.4377 5.4377 6.4291 6.4291 7.7292 7.7292 7.8374 7.8374 k = 0.4605-0.2659 0.3760 ( 3600 PWs) bands (ev): -24.0187 -24.0187 -24.0047 -24.0047 -8.7927 -8.7927 -8.7803 -8.7803 -8.0171 -8.0171 -7.9923 -7.9923 -7.7952 -7.7952 -7.7333 -7.7333 -5.8863 -5.8863 1.4991 1.4991 2.2736 2.2736 2.5735 2.5735 5.4230 5.4230 6.4071 6.4071 7.7494 7.7494 7.9419 7.9419 k = 0.4737-0.2735 0.3868 ( 3584 PWs) bands (ev): -24.0185 -24.0185 -24.0048 -24.0048 -8.7926 -8.7926 -8.7816 -8.7816 -8.0175 -8.0175 -7.9936 -7.9936 -7.7935 -7.7935 -7.7330 -7.7330 -5.8845 -5.8845 1.4975 1.4975 2.2750 2.2750 2.5752 2.5752 5.4124 5.4124 6.3914 6.3914 7.7642 7.7642 8.0283 8.0283 k = 0.4868-0.2811 0.3975 ( 3572 PWs) bands (ev): -24.0184 -24.0184 -24.0049 -24.0049 -8.7925 -8.7925 -8.7824 -8.7824 -8.0178 -8.0178 -7.9943 -7.9943 -7.7925 -7.7925 -7.7328 -7.7328 -5.8834 -5.8834 1.4965 1.4965 2.2759 2.2759 2.5763 2.5763 5.4059 5.4059 6.3820 6.3820 7.7733 7.7733 8.0872 8.0872 k = 0.5000-0.2887 0.4082 ( 3572 PWs) bands (ev): -24.0184 -24.0184 -24.0049 -24.0049 -8.7925 -8.7925 -8.7827 -8.7827 -8.0179 -8.0179 -7.9946 -7.9946 -7.7922 -7.7922 -7.7327 -7.7327 -5.8831 -5.8831 1.4962 1.4962 2.2761 2.2761 2.5766 2.5766 5.4038 5.4038 6.3788 6.3788 7.7764 7.7764 8.1084 8.1084 k = 0.5000-0.2887 0.4082 ( 3572 PWs) bands (ev): -24.0184 -24.0184 -24.0049 -24.0049 -8.7925 -8.7925 -8.7827 -8.7827 -8.0179 -8.0179 -7.9946 -7.9946 -7.7922 -7.7922 -7.7327 -7.7327 -5.8831 -5.8831 1.4962 1.4962 2.2761 2.2761 2.5766 2.5766 5.4038 5.4038 6.3788 6.3788 7.7764 7.7764 8.1084 8.1084 k = 0.5000-0.2735 0.4190 ( 3572 PWs) bands (ev): -24.0184 -24.0184 -24.0049 -24.0049 -8.7927 -8.7927 -8.7824 -8.7824 -8.0181 -8.0181 -7.9943 -7.9943 -7.7922 -7.7922 -7.7330 -7.7330 -5.8831 -5.8831 1.4972 1.4972 2.2757 2.2757 2.5758 2.5758 5.4048 5.4048 6.3807 6.3807 7.7770 7.7770 8.1021 8.1021 k = 0.5000-0.2583 0.4297 ( 3580 PWs) bands (ev): -24.0183 -24.0183 -24.0050 -24.0050 -8.7932 -8.7932 -8.7817 -8.7817 -8.0188 -8.0188 -7.9934 -7.9934 -7.7923 -7.7923 -7.7337 -7.7337 -5.8830 -5.8830 1.5000 1.5000 2.2742 2.2742 2.5733 2.5733 5.4078 5.4078 6.3865 6.3865 7.7785 7.7785 8.0844 8.0844 k = 0.5000-0.2431 0.4405 ( 3590 PWs) bands (ev): -24.0182 -24.0182 -24.0051 -24.0051 -8.7939 -8.7939 -8.7806 -8.7806 -8.0198 -8.0198 -7.9919 -7.9919 -7.7923 -7.7923 -7.7349 -7.7349 -5.8830 -5.8830 1.5048 1.5048 2.2719 2.2719 2.5694 2.5694 5.4128 5.4128 6.3961 6.3961 7.7796 7.7796 8.0586 8.0586 k = 0.5000-0.2279 0.4512 ( 3598 PWs) bands (ev): -24.0181 -24.0181 -24.0053 -24.0053 -8.7947 -8.7947 -8.7792 -8.7792 -8.0210 -8.0210 -7.9901 -7.9901 -7.7924 -7.7924 -7.7364 -7.7364 -5.8829 -5.8829 1.5113 1.5113 2.2685 2.2685 2.5640 2.5640 5.4196 5.4196 6.4095 6.4095 7.7776 7.7776 8.0298 8.0298 k = 0.5000-0.2127 0.4620 ( 3590 PWs) bands (ev): -24.0179 -24.0179 -24.0055 -24.0055 -8.7954 -8.7954 -8.7776 -8.7776 -8.0222 -8.0222 -7.9880 -7.9880 -7.7924 -7.7924 -7.7384 -7.7384 -5.8827 -5.8827 1.5195 1.5195 2.2641 2.2641 2.5574 2.5574 5.4281 5.4281 6.4266 6.4266 7.7681 7.7681 8.0050 8.0050 k = 0.5000-0.1975 0.4727 ( 3588 PWs) bands (ev): -24.0176 -24.0176 -24.0058 -24.0058 -8.7962 -8.7962 -8.7760 -8.7760 -8.0236 -8.0236 -7.9857 -7.9857 -7.7925 -7.7925 -7.7408 -7.7408 -5.8826 -5.8826 1.5294 1.5294 2.2587 2.2587 2.5498 2.5498 5.4382 5.4382 6.4473 6.4473 7.7460 7.7460 7.9911 7.9911 k = 0.5000-0.1823 0.4835 ( 3592 PWs) bands (ev): -24.0173 -24.0173 -24.0061 -24.0061 -8.7969 -8.7969 -8.7743 -8.7743 -8.0249 -8.0249 -7.9833 -7.9833 -7.7925 -7.7925 -7.7434 -7.7434 -5.8824 -5.8824 1.5406 1.5406 2.2522 2.2522 2.5415 2.5415 5.4496 5.4496 6.4715 6.4715 7.7096 7.7096 7.9914 7.9914 k = 0.5000-0.1671 0.4942 ( 3604 PWs) bands (ev): -24.0170 -24.0170 -24.0064 -24.0064 -8.7975 -8.7975 -8.7726 -8.7726 -8.0262 -8.0262 -7.9808 -7.9808 -7.7924 -7.7924 -7.7464 -7.7464 -5.8823 -5.8823 1.5531 1.5531 2.2447 2.2447 2.5327 2.5327 5.4621 5.4621 6.4990 6.4990 7.6617 7.6617 8.0042 8.0042 k = 0.5000-0.1519 0.5049 ( 3608 PWs) bands (ev): -24.0167 -24.0167 -24.0068 -24.0068 -8.7981 -8.7981 -8.7709 -8.7709 -8.0274 -8.0274 -7.9784 -7.9784 -7.7923 -7.7923 -7.7496 -7.7496 -5.8821 -5.8821 1.5667 1.5667 2.2361 2.2361 2.5238 2.5238 5.4754 5.4754 6.5298 6.5298 7.6064 7.6064 8.0260 8.0260 k = 0.5000-0.1367 0.5157 ( 3602 PWs) bands (ev): -24.0163 -24.0163 -24.0072 -24.0072 -8.7986 -8.7986 -8.7693 -8.7693 -8.0285 -8.0285 -7.9759 -7.9759 -7.7921 -7.7921 -7.7529 -7.7529 -5.8819 -5.8819 1.5810 1.5810 2.2266 2.2266 2.5151 2.5151 5.4891 5.4891 6.5637 6.5637 7.5468 7.5468 8.0534 8.0534 k = 0.5000-0.1215 0.5264 ( 3602 PWs) bands (ev): -24.0158 -24.0158 -24.0076 -24.0076 -8.7990 -8.7990 -8.7677 -8.7677 -8.0295 -8.0295 -7.9736 -7.9736 -7.7918 -7.7918 -7.7564 -7.7564 -5.8817 -5.8817 1.5957 1.5957 2.2164 2.2164 2.5067 2.5067 5.5030 5.5030 6.6006 6.6006 7.4848 7.4848 8.0731 8.0731 k = 0.5000-0.1064 0.5372 ( 3608 PWs) bands (ev): -24.0154 -24.0154 -24.0080 -24.0080 -8.7994 -8.7994 -8.7662 -8.7662 -8.0304 -8.0304 -7.9714 -7.9714 -7.7913 -7.7913 -7.7599 -7.7599 -5.8815 -5.8815 1.6105 1.6105 2.2056 2.2056 2.4989 2.4989 5.5166 5.5166 6.6402 6.6402 7.4217 7.4217 8.0325 8.0325 k = 0.5000-0.0912 0.5479 ( 3628 PWs) bands (ev): -24.0149 -24.0149 -24.0085 -24.0085 -8.7997 -8.7997 -8.7650 -8.7650 -8.0312 -8.0312 -7.9694 -7.9694 -7.7907 -7.7907 -7.7635 -7.7635 -5.8814 -5.8814 1.6250 1.6250 2.1947 2.1947 2.4920 2.4920 5.5295 5.5295 6.6825 6.6825 7.3583 7.3583 7.9838 7.9838 k = 0.5000-0.0760 0.5587 ( 3626 PWs) bands (ev): -24.0144 -24.0144 -24.0090 -24.0090 -8.8000 -8.8000 -8.7638 -8.7638 -8.0319 -8.0319 -7.9675 -7.9675 -7.7898 -7.7898 -7.7669 -7.7669 -5.8812 -5.8812 1.6386 1.6386 2.1841 2.1841 2.4859 2.4859 5.5413 5.5413 6.7272 6.7272 7.2954 7.2954 7.9403 7.9403 k = 0.5000-0.0608 0.5694 ( 3624 PWs) bands (ev): -24.0139 -24.0139 -24.0096 -24.0096 -8.8002 -8.8002 -8.7628 -8.7628 -8.0324 -8.0324 -7.9660 -7.9660 -7.7887 -7.7887 -7.7702 -7.7702 -5.8811 -5.8811 1.6509 1.6509 2.1742 2.1742 2.4809 2.4809 5.5517 5.5517 6.7742 6.7742 7.2332 7.2332 7.9036 7.9036 k = 0.5000-0.0456 0.5801 ( 3628 PWs) bands (ev): -24.0134 -24.0134 -24.0101 -24.0101 -8.8003 -8.8003 -8.7620 -8.7620 -8.0328 -8.0328 -7.9647 -7.9647 -7.7874 -7.7874 -7.7734 -7.7734 -5.8810 -5.8810 1.6612 1.6612 2.1657 2.1657 2.4770 2.4770 5.5601 5.5601 6.8229 6.8229 7.1725 7.1725 7.8743 7.8743 k = 0.5000-0.0304 0.5909 ( 3628 PWs) bands (ev): -24.0129 -24.0129 -24.0106 -24.0106 -8.8004 -8.8004 -8.7615 -8.7615 -8.0331 -8.0331 -7.9638 -7.9638 -7.7858 -7.7858 -7.7763 -7.7763 -5.8809 -5.8809 1.6691 1.6691 2.1591 2.1591 2.4742 2.4742 5.5664 5.5664 6.8728 6.8728 7.1141 7.1141 7.8530 7.8530 k = 0.5000-0.0152 0.6016 ( 3636 PWs) bands (ev): -24.0123 -24.0123 -24.0112 -24.0112 -8.8005 -8.8005 -8.7611 -8.7611 -8.0333 -8.0333 -7.9633 -7.9633 -7.7841 -7.7841 -7.7789 -7.7789 -5.8809 -5.8809 1.6740 1.6740 2.1549 2.1549 2.4725 2.4725 5.5703 5.5703 6.9209 6.9209 7.0607 7.0607 7.8401 7.8401 k = 0.5000 0.0000 0.6124 ( 3636 PWs) bands (ev): -24.0118 -24.0118 -24.0118 -24.0118 -8.8005 -8.8005 -8.7610 -8.7610 -8.0334 -8.0334 -7.9631 -7.9631 -7.7828 -7.7828 -7.7805 -7.7805 -5.8809 -5.8809 1.6757 1.6757 2.1535 2.1535 2.4719 2.4719 5.5716 5.5716 6.9493 6.9493 7.0306 7.0306 7.8358 7.8358 k = 0.5000 0.0000 0.6124 ( 3636 PWs) bands (ev): -24.0118 -24.0118 -24.0118 -24.0118 -8.8005 -8.8005 -8.7610 -8.7610 -8.0334 -8.0334 -7.9631 -7.9631 -7.7828 -7.7828 -7.7805 -7.7805 -5.8809 -5.8809 1.6757 1.6757 2.1535 2.1535 2.4719 2.4719 5.5716 5.5716 6.9493 6.9493 7.0306 7.0306 7.8358 7.8358 k = 0.4911 0.0155 0.6124 ( 3636 PWs) bands (ev): -24.0121 -24.0121 -24.0114 -24.0114 -8.8004 -8.8004 -8.7610 -8.7610 -8.0333 -8.0333 -7.9631 -7.9631 -7.7836 -7.7836 -7.7797 -7.7797 -5.8810 -5.8810 1.6750 1.6750 2.1542 2.1542 2.4721 2.4721 5.5719 5.5719 6.9339 6.9339 7.0471 7.0471 7.8355 7.8355 k = 0.4821 0.0309 0.6124 ( 3621 PWs) bands (ev): -24.0125 -24.0125 -24.0110 -24.0110 -8.8003 -8.8003 -8.7611 -8.7611 -8.0330 -8.0330 -7.9631 -7.9631 -7.7849 -7.7849 -7.7785 -7.7785 -5.8812 -5.8812 1.6730 1.6730 2.1562 2.1562 2.4725 2.4725 5.5726 5.5726 6.9027 6.9027 7.0823 7.0823 7.8351 7.8351 k = 0.4732 0.0464 0.6124 ( 3623 PWs) bands (ev): -24.0128 -24.0128 -24.0107 -24.0107 -8.8000 -8.8000 -8.7612 -8.7612 -8.0326 -8.0326 -7.9633 -7.9633 -7.7862 -7.7862 -7.7774 -7.7774 -5.8815 -5.8815 1.6698 1.6698 2.1593 2.1593 2.4732 2.4732 5.5736 5.5736 6.8677 6.8677 7.1241 7.1241 7.8346 7.8346 k = 0.4643 0.0619 0.6124 ( 3615 PWs) bands (ev): -24.0131 -24.0131 -24.0104 -24.0104 -8.7996 -8.7996 -8.7614 -8.7614 -8.0321 -8.0321 -7.9634 -7.9634 -7.7874 -7.7874 -7.7763 -7.7763 -5.8819 -5.8819 1.6658 1.6658 2.1633 2.1633 2.4741 2.4741 5.5749 5.5749 6.8326 6.8326 7.1695 7.1695 7.8344 7.8344 k = 0.4554 0.0773 0.6124 ( 3610 PWs) bands (ev): -24.0133 -24.0133 -24.0101 -24.0101 -8.7992 -8.7992 -8.7616 -8.7616 -8.0315 -8.0315 -7.9636 -7.9636 -7.7886 -7.7886 -7.7754 -7.7754 -5.8823 -5.8823 1.6611 1.6611 2.1680 2.1680 2.4752 2.4752 5.5764 5.5764 6.7987 6.7987 7.2175 7.2175 7.8346 7.8346 k = 0.4464 0.0928 0.6124 ( 3613 PWs) bands (ev): -24.0136 -24.0136 -24.0099 -24.0099 -8.7987 -8.7987 -8.7619 -8.7619 -8.0309 -8.0309 -7.9639 -7.9639 -7.7896 -7.7896 -7.7746 -7.7746 -5.8828 -5.8828 1.6561 1.6561 2.1729 2.1729 2.4764 2.4764 5.5779 5.5779 6.7668 6.7668 7.2674 7.2674 7.8350 7.8350 k = 0.4375 0.1083 0.6124 ( 3616 PWs) bands (ev): -24.0138 -24.0138 -24.0097 -24.0097 -8.7983 -8.7983 -8.7622 -8.7622 -8.0302 -8.0302 -7.9642 -7.9642 -7.7906 -7.7906 -7.7739 -7.7739 -5.8833 -5.8833 1.6510 1.6510 2.1780 2.1780 2.4777 2.4777 5.5794 5.5794 6.7375 6.7375 7.3187 7.3187 7.8358 7.8358 k = 0.4286 0.1237 0.6124 ( 3604 PWs) bands (ev): -24.0140 -24.0140 -24.0095 -24.0095 -8.7977 -8.7977 -8.7625 -8.7625 -8.0295 -8.0295 -7.9644 -7.9644 -7.7914 -7.7914 -7.7732 -7.7732 -5.8837 -5.8837 1.6460 1.6460 2.1829 2.1829 2.4790 2.4790 5.5808 5.5808 6.7112 6.7112 7.3709 7.3709 7.8368 7.8368 k = 0.4196 0.1392 0.6124 ( 3598 PWs) bands (ev): -24.0141 -24.0141 -24.0093 -24.0093 -8.7973 -8.7973 -8.7628 -8.7628 -8.0289 -8.0289 -7.9647 -7.9647 -7.7921 -7.7921 -7.7727 -7.7727 -5.8841 -5.8841 1.6415 1.6415 2.1873 2.1873 2.4802 2.4802 5.5821 5.5821 6.6884 6.6884 7.4232 7.4232 7.8380 7.8380 k = 0.4107 0.1546 0.6124 ( 3600 PWs) bands (ev): -24.0143 -24.0143 -24.0092 -24.0092 -8.7969 -8.7969 -8.7631 -8.7631 -8.0283 -8.0283 -7.9650 -7.9650 -7.7926 -7.7926 -7.7723 -7.7723 -5.8845 -5.8845 1.6375 1.6375 2.1912 2.1912 2.4814 2.4814 5.5832 5.5832 6.6693 6.6693 7.4747 7.4747 7.8392 7.8392 k = 0.4018 0.1701 0.6124 ( 3604 PWs) bands (ev): -24.0144 -24.0144 -24.0091 -24.0091 -8.7965 -8.7965 -8.7633 -8.7633 -8.0279 -8.0279 -7.9652 -7.9652 -7.7931 -7.7931 -7.7721 -7.7721 -5.8848 -5.8848 1.6342 1.6342 2.1944 2.1944 2.4823 2.4823 5.5841 5.5841 6.6541 6.6541 7.5236 7.5236 7.8404 7.8404 k = 0.3929 0.1856 0.6124 ( 3604 PWs) bands (ev): -24.0144 -24.0144 -24.0090 -24.0090 -8.7962 -8.7962 -8.7635 -8.7635 -8.0275 -8.0275 -7.9654 -7.9654 -7.7934 -7.7934 -7.7718 -7.7718 -5.8850 -5.8850 1.6318 1.6318 2.1968 2.1968 2.4831 2.4831 5.5848 5.5848 6.6432 6.6432 7.5668 7.5668 7.8415 7.8415 k = 0.3839 0.2010 0.6124 ( 3608 PWs) bands (ev): -24.0145 -24.0145 -24.0090 -24.0090 -8.7961 -8.7961 -8.7636 -8.7636 -8.0273 -8.0273 -7.9655 -7.9655 -7.7936 -7.7936 -7.7717 -7.7717 -5.8852 -5.8852 1.6303 1.6303 2.1982 2.1982 2.4835 2.4835 5.5852 5.5852 6.6366 6.6366 7.5987 7.5987 7.8425 7.8425 k = 0.3750 0.2165 0.6124 ( 3620 PWs) bands (ev): -24.0145 -24.0145 -24.0090 -24.0090 -8.7960 -8.7960 -8.7637 -8.7637 -8.0272 -8.0272 -7.9655 -7.9655 -7.7937 -7.7937 -7.7717 -7.7717 -5.8852 -5.8852 1.6298 1.6298 2.1987 2.1987 2.4837 2.4837 5.5853 5.5853 6.6344 6.6344 7.6109 7.6109 7.8429 7.8429 k = 0.3750 0.2165 0.6124 ( 3620 PWs) bands (ev): -24.0145 -24.0145 -24.0090 -24.0090 -8.7960 -8.7960 -8.7637 -8.7637 -8.0272 -8.0272 -7.9655 -7.9655 -7.7937 -7.7937 -7.7717 -7.7717 -5.8852 -5.8852 1.6298 1.6298 2.1987 2.1987 2.4837 2.4837 5.5853 5.5853 6.6344 6.6344 7.6109 7.6109 7.8429 7.8429 k = 0.3656 0.2111 0.5971 ( 3602 PWs) bands (ev): -24.0139 -24.0139 -24.0095 -24.0095 -8.7954 -8.7954 -8.7620 -8.7620 -8.0266 -8.0266 -7.9626 -7.9626 -7.7938 -7.7938 -7.7771 -7.7771 -5.8863 -5.8863 1.6433 1.6433 2.1902 2.1902 2.4760 2.4760 5.6130 5.6130 6.6587 6.6587 7.5774 7.5774 7.7696 7.7696 k = 0.3563 0.2057 0.5818 ( 3602 PWs) bands (ev): -24.0133 -24.0133 -24.0102 -24.0102 -8.7946 -8.7946 -8.7604 -8.7604 -8.0257 -8.0257 -7.9597 -7.9597 -7.7940 -7.7940 -7.7828 -7.7828 -5.8877 -5.8877 1.6557 1.6557 2.1826 2.1826 2.4689 2.4689 5.6423 5.6423 6.6806 6.6806 7.5475 7.5475 7.6984 7.6984 k = 0.3469 0.2003 0.5664 ( 3598 PWs) bands (ev): -24.0127 -24.0127 -24.0108 -24.0108 -8.7938 -8.7938 -8.7588 -8.7588 -8.0245 -8.0245 -7.9568 -7.9568 -7.7944 -7.7944 -7.7884 -7.7884 -5.8895 -5.8895 1.6665 1.6665 2.1762 2.1762 2.4625 2.4625 5.6732 5.6732 6.6995 6.6995 7.5215 7.5215 7.6296 7.6296 k = 0.3375 0.1949 0.5511 ( 3611 PWs) bands (ev): -24.0121 -24.0121 -24.0115 -24.0115 -8.7930 -8.7930 -8.7572 -8.7572 -8.0229 -8.0229 -7.9538 -7.9538 -7.7967 -7.7967 -7.7924 -7.7924 -5.8916 -5.8916 1.6754 1.6754 2.1713 2.1713 2.4568 2.4568 5.7053 5.7053 6.7145 6.7145 7.4994 7.4994 7.5634 7.5634 k = 0.3281 0.1894 0.5358 ( 3611 PWs) bands (ev): -24.0122 -24.0122 -24.0114 -24.0114 -8.7921 -8.7921 -8.7555 -8.7555 -8.0210 -8.0210 -7.9508 -7.9508 -7.8022 -7.8022 -7.7932 -7.7932 -5.8941 -5.8941 1.6824 1.6824 2.1680 2.1680 2.4519 2.4519 5.7384 5.7384 6.7253 6.7253 7.4803 7.4803 7.5013 7.5013 k = 0.3187 0.1840 0.5205 ( 3599 PWs) bands (ev): -24.0129 -24.0129 -24.0107 -24.0107 -8.7912 -8.7912 -8.7536 -8.7536 -8.0188 -8.0188 -7.9477 -7.9477 -7.8085 -7.8085 -7.7933 -7.7933 -5.8970 -5.8970 1.6873 1.6873 2.1665 2.1665 2.4476 2.4476 5.7721 5.7721 6.7312 6.7312 7.4364 7.4364 7.4712 7.4712 k = 0.3094 0.1786 0.5052 ( 3599 PWs) bands (ev): -24.0136 -24.0136 -24.0099 -24.0099 -8.7904 -8.7904 -8.7517 -8.7517 -8.0163 -8.0163 -7.9446 -7.9446 -7.8151 -7.8151 -7.7932 -7.7932 -5.9003 -5.9003 1.6901 1.6901 2.1665 2.1665 2.4441 2.4441 5.8059 5.8059 6.7321 6.7321 7.3790 7.3790 7.4623 7.4623 k = 0.3000 0.1732 0.4899 ( 3603 PWs) bands (ev): -24.0144 -24.0144 -24.0092 -24.0092 -8.7897 -8.7897 -8.7495 -8.7495 -8.0135 -8.0135 -7.9414 -7.9414 -7.8218 -7.8218 -7.7930 -7.7930 -5.9042 -5.9042 1.6910 1.6910 2.1681 2.1681 2.4413 2.4413 5.8390 5.8390 6.7278 6.7278 7.3238 7.3238 7.4588 7.4588 k = 0.2906 0.1678 0.4746 ( 3597 PWs) bands (ev): -24.0151 -24.0151 -24.0085 -24.0085 -8.7892 -8.7892 -8.7471 -8.7471 -8.0105 -8.0105 -7.9380 -7.9380 -7.8285 -7.8285 -7.7927 -7.7927 -5.9085 -5.9085 1.6903 1.6903 2.1707 2.1707 2.4392 2.4392 5.8704 5.8704 6.7187 6.7187 7.2714 7.2714 7.4606 7.4606 k = 0.2812 0.1624 0.4593 ( 3597 PWs) bands (ev): -24.0159 -24.0159 -24.0077 -24.0077 -8.7889 -8.7889 -8.7445 -8.7445 -8.0072 -8.0072 -7.9346 -7.9346 -7.8353 -7.8353 -7.7923 -7.7923 -5.9133 -5.9133 1.6883 1.6883 2.1742 2.1742 2.4377 2.4377 5.8989 5.8989 6.7056 6.7056 7.2218 7.2218 7.4675 7.4675 k = 0.2719 0.1570 0.4440 ( 3605 PWs) bands (ev): -24.0167 -24.0167 -24.0069 -24.0069 -8.7888 -8.7888 -8.7417 -8.7417 -8.0039 -8.0039 -7.9309 -7.9309 -7.8421 -7.8421 -7.7919 -7.7919 -5.9186 -5.9186 1.6854 1.6854 2.1781 2.1781 2.4368 2.4368 5.9226 5.9226 6.6900 6.6900 7.1752 7.1752 7.4798 7.4798 k = 0.2625 0.1516 0.4287 ( 3607 PWs) bands (ev): -24.0175 -24.0175 -24.0062 -24.0062 -8.7889 -8.7889 -8.7386 -8.7386 -8.0004 -8.0004 -7.9270 -7.9270 -7.8489 -7.8489 -7.7913 -7.7913 -5.9245 -5.9245 1.6820 1.6820 2.1822 2.1822 2.4364 2.4364 5.9394 5.9394 6.6740 6.6740 7.1315 7.1315 7.4976 7.4976 k = 0.2531 0.1461 0.4134 ( 3599 PWs) bands (ev): -24.0183 -24.0183 -24.0054 -24.0054 -8.7893 -8.7893 -8.7352 -8.7352 -7.9969 -7.9969 -7.9228 -7.9228 -7.8557 -7.8557 -7.7907 -7.7907 -5.9309 -5.9309 1.6784 1.6784 2.1861 2.1861 2.4364 2.4364 5.9466 5.9466 6.6600 6.6600 7.0906 7.0906 7.5209 7.5209 k = 0.2437 0.1407 0.3980 ( 3607 PWs) bands (ev): -24.0191 -24.0191 -24.0046 -24.0046 -8.7899 -8.7899 -8.7316 -8.7316 -7.9934 -7.9934 -7.9184 -7.9184 -7.8624 -7.8624 -7.7900 -7.7900 -5.9378 -5.9378 1.6750 1.6750 2.1899 2.1899 2.4366 2.4366 5.9417 5.9417 6.6511 6.6511 7.0526 7.0526 7.5498 7.5498 k = 0.2344 0.1353 0.3827 ( 3615 PWs) bands (ev): -24.0200 -24.0200 -24.0039 -24.0039 -8.7906 -8.7906 -8.7278 -8.7278 -7.9900 -7.9900 -7.9136 -7.9136 -7.8690 -7.8690 -7.7892 -7.7892 -5.9452 -5.9452 1.6719 1.6719 2.1933 2.1933 2.4369 2.4369 5.9227 5.9227 6.6492 6.6492 7.0175 7.0175 7.5843 7.5843 k = 0.2250 0.1299 0.3674 ( 3609 PWs) bands (ev): -24.0207 -24.0207 -24.0031 -24.0031 -8.7916 -8.7916 -8.7238 -8.7238 -7.9867 -7.9867 -7.9083 -7.9083 -7.8755 -7.8755 -7.7883 -7.7883 -5.9531 -5.9531 1.6695 1.6695 2.1963 2.1963 2.4371 2.4371 5.8890 5.8890 6.6552 6.6552 6.9851 6.9851 7.6243 7.6243 k = 0.2156 0.1245 0.3521 ( 3613 PWs) bands (ev): -24.0215 -24.0215 -24.0024 -24.0024 -8.7927 -8.7927 -8.7196 -8.7196 -7.9837 -7.9837 -7.9027 -7.9027 -7.8818 -7.8818 -7.7874 -7.7874 -5.9614 -5.9614 1.6678 1.6678 2.1991 2.1991 2.4371 2.4371 5.8414 5.8414 6.6688 6.6688 6.9554 6.9554 7.6697 7.6697 k = 0.2062 0.1191 0.3368 ( 3611 PWs) bands (ev): -24.0223 -24.0223 -24.0016 -24.0016 -8.7939 -8.7939 -8.7154 -8.7154 -7.9808 -7.9808 -7.8969 -7.8969 -7.8878 -7.8878 -7.7863 -7.7863 -5.9702 -5.9702 1.6671 1.6671 2.2017 2.2017 2.4367 2.4367 5.7819 5.7819 6.6880 6.6880 6.9284 6.9284 7.7204 7.7204 k = 0.1969 0.1137 0.3215 ( 3611 PWs) bands (ev): -24.0231 -24.0231 -24.0009 -24.0009 -8.7953 -8.7953 -8.7110 -8.7110 -7.9783 -7.9783 -7.8952 -7.8952 -7.8891 -7.8891 -7.7852 -7.7852 -5.9794 -5.9794 1.6672 1.6672 2.2042 2.2042 2.4359 2.4359 5.7126 5.7126 6.7109 6.7109 6.9039 6.9039 7.7760 7.7760 k = 0.1875 0.1083 0.3062 ( 3607 PWs) bands (ev): -24.0239 -24.0239 -24.0001 -24.0001 -8.7967 -8.7967 -8.7066 -8.7066 -7.9759 -7.9759 -7.9005 -7.9005 -7.8828 -7.8828 -7.7841 -7.7841 -5.9889 -5.9889 1.6684 1.6684 2.2068 2.2068 2.4345 2.4345 5.6357 5.6357 6.7351 6.7351 6.8820 6.8820 7.8362 7.8362 k = 0.1781 0.1028 0.2909 ( 3613 PWs) bands (ev): -24.0246 -24.0246 -23.9994 -23.9994 -8.7983 -8.7983 -8.7022 -8.7022 -7.9739 -7.9739 -7.9061 -7.9061 -7.8756 -7.8756 -7.7829 -7.7829 -5.9988 -5.9988 1.6705 1.6705 2.2097 2.2097 2.4324 2.4324 5.5533 5.5533 6.7589 6.7589 6.8625 6.8625 7.9005 7.9005 k = 0.1688 0.0974 0.2756 ( 3611 PWs) bands (ev): -24.0253 -24.0253 -23.9988 -23.9988 -8.7998 -8.7998 -8.6978 -8.6978 -7.9721 -7.9721 -7.9116 -7.9116 -7.8681 -7.8681 -7.7816 -7.7816 -6.0089 -6.0089 1.6735 1.6735 2.2130 2.2130 2.4298 2.4298 5.4670 5.4670 6.7804 6.7804 6.8453 6.8453 7.9663 7.9663 k = 0.1594 0.0920 0.2603 ( 3617 PWs) bands (ev): -24.0261 -24.0261 -23.9981 -23.9981 -8.8014 -8.8014 -8.6935 -8.6935 -7.9705 -7.9705 -7.9168 -7.9168 -7.8604 -7.8604 -7.7803 -7.7803 -6.0191 -6.0191 1.6774 1.6774 2.2169 2.2169 2.4266 2.4266 5.3782 5.3782 6.7985 6.7985 6.8306 6.8306 8.0087 8.0087 k = 0.1500 0.0866 0.2449 ( 3627 PWs) bands (ev): -24.0268 -24.0268 -23.9975 -23.9975 -8.8030 -8.8030 -8.6893 -8.6893 -7.9692 -7.9692 -7.9219 -7.9219 -7.8524 -7.8524 -7.7791 -7.7791 -6.0295 -6.0295 1.6819 1.6819 2.2216 2.2216 2.4228 2.4228 5.2882 5.2882 6.8102 6.8102 6.8203 6.8203 8.0389 8.0389 k = 0.1406 0.0812 0.2296 ( 3623 PWs) bands (ev): -24.0274 -24.0274 -23.9969 -23.9969 -8.8046 -8.8046 -8.6851 -8.6851 -7.9680 -7.9680 -7.9266 -7.9266 -7.8444 -7.8444 -7.7778 -7.7778 -6.0398 -6.0398 1.6869 1.6869 2.2273 2.2273 2.4186 2.4186 5.1979 5.1979 6.8045 6.8045 6.8251 6.8251 8.0754 8.0754 k = 0.1313 0.0758 0.2143 ( 3629 PWs) bands (ev): -24.0280 -24.0280 -23.9963 -23.9963 -8.8062 -8.8062 -8.6811 -8.6811 -7.9671 -7.9671 -7.9312 -7.9312 -7.8364 -7.8364 -7.7765 -7.7765 -6.0502 -6.0502 1.6923 1.6923 2.2339 2.2339 2.4140 2.4140 5.1082 5.1082 6.7957 6.7957 6.8306 6.8306 8.1189 8.1189 k = 0.1219 0.0704 0.1990 ( 3627 PWs) bands (ev): -24.0286 -24.0286 -23.9958 -23.9958 -8.8077 -8.8077 -8.6772 -8.6772 -7.9662 -7.9662 -7.9354 -7.9354 -7.8283 -7.8283 -7.7752 -7.7752 -6.0603 -6.0603 1.6980 1.6980 2.2417 2.2417 2.4090 2.4090 5.0201 5.0201 6.7882 6.7882 6.8326 6.8326 8.1685 8.1685 k = 0.1125 0.0650 0.1837 ( 3631 PWs) bands (ev): -24.0291 -24.0291 -23.9953 -23.9953 -8.8092 -8.8092 -8.6735 -8.6735 -7.9656 -7.9656 -7.9394 -7.9394 -7.8205 -7.8205 -7.7740 -7.7740 -6.0702 -6.0702 1.7037 1.7037 2.2506 2.2506 2.4039 2.4039 4.9343 4.9343 6.7821 6.7821 6.8315 6.8315 8.2232 8.2232 k = 0.1031 0.0595 0.1684 ( 3627 PWs) bands (ev): -24.0296 -24.0296 -23.9948 -23.9948 -8.8106 -8.8106 -8.6700 -8.6700 -7.9650 -7.9650 -7.9431 -7.9431 -7.8129 -7.8129 -7.7728 -7.7728 -6.0798 -6.0798 1.7092 1.7092 2.2607 2.2607 2.3987 2.3987 4.8515 4.8515 6.7774 6.7774 6.8279 6.8279 8.2817 8.2817 k = 0.0938 0.0541 0.1531 ( 3617 PWs) bands (ev): -24.0301 -24.0301 -23.9943 -23.9943 -8.8119 -8.8119 -8.6668 -8.6668 -7.9645 -7.9645 -7.9464 -7.9464 -7.8055 -7.8055 -7.7717 -7.7717 -6.0890 -6.0890 1.7145 1.7145 2.2717 2.2717 2.3936 2.3936 4.7724 4.7724 6.7738 6.7738 6.8223 6.8223 8.3427 8.3427 k = 0.0844 0.0487 0.1378 ( 3621 PWs) bands (ev): -24.0306 -24.0306 -23.9939 -23.9939 -8.8131 -8.8131 -8.6638 -8.6638 -7.9641 -7.9641 -7.9495 -7.9495 -7.7986 -7.7986 -7.7706 -7.7706 -6.0977 -6.0977 1.7195 1.7195 2.2835 2.2835 2.3886 2.3886 4.6978 4.6978 6.7712 6.7712 6.8154 6.8154 8.4044 8.4044 k = 0.0750 0.0433 0.1225 ( 3621 PWs) bands (ev): -24.0309 -24.0309 -23.9936 -23.9936 -8.8142 -8.8142 -8.6611 -8.6611 -7.9638 -7.9638 -7.9523 -7.9523 -7.7922 -7.7922 -7.7696 -7.7696 -6.1057 -6.1057 1.7239 1.7239 2.2959 2.2959 2.3838 2.3838 4.6283 4.6283 6.7694 6.7694 6.8079 6.8079 8.4650 8.4650 k = 0.0656 0.0379 0.1072 ( 3625 PWs) bands (ev): -24.0313 -24.0313 -23.9933 -23.9933 -8.8152 -8.8152 -8.6586 -8.6586 -7.9636 -7.9636 -7.9548 -7.9548 -7.7863 -7.7863 -7.7687 -7.7687 -6.1130 -6.1130 1.7279 1.7279 2.3084 2.3084 2.3794 2.3794 4.5647 4.5647 6.7683 6.7683 6.8001 6.8001 8.5223 8.5223 k = 0.0563 0.0325 0.0919 ( 3629 PWs) bands (ev): -24.0316 -24.0316 -23.9930 -23.9930 -8.8161 -8.8161 -8.6565 -8.6565 -7.9634 -7.9634 -7.9569 -7.9569 -7.7811 -7.7811 -7.7680 -7.7680 -6.1196 -6.1196 1.7313 1.7313 2.3207 2.3207 2.3754 2.3754 4.5077 4.5077 6.7678 6.7678 6.7926 6.7926 8.5735 8.5735 k = 0.0469 0.0271 0.0765 ( 3639 PWs) bands (ev): -24.0319 -24.0319 -23.9928 -23.9928 -8.8169 -8.8169 -8.6547 -8.6547 -7.9632 -7.9632 -7.9587 -7.9587 -7.7765 -7.7765 -7.7673 -7.7673 -6.1253 -6.1253 1.7341 1.7341 2.3323 2.3323 2.3719 2.3719 4.4579 4.4579 6.7676 6.7676 6.7857 6.7857 8.6155 8.6155 k = 0.0375 0.0217 0.0612 ( 3639 PWs) bands (ev): -24.0321 -24.0321 -23.9926 -23.9926 -8.8175 -8.8175 -8.6532 -8.6532 -7.9631 -7.9631 -7.9602 -7.9602 -7.7727 -7.7727 -7.7667 -7.7667 -6.1300 -6.1300 1.7364 1.7364 2.3427 2.3427 2.3689 2.3689 4.4161 4.4161 6.7676 6.7676 6.7797 6.7797 8.6464 8.6464 k = 0.0281 0.0162 0.0459 ( 3647 PWs) bands (ev): -24.0323 -24.0323 -23.9924 -23.9924 -8.8180 -8.8180 -8.6520 -8.6520 -7.9630 -7.9630 -7.9614 -7.9614 -7.7696 -7.7696 -7.7663 -7.7663 -6.1338 -6.1338 1.7381 1.7381 2.3514 2.3514 2.3666 2.3666 4.3828 4.3828 6.7678 6.7678 6.7748 6.7748 8.6664 8.6664 k = 0.0187 0.0108 0.0306 ( 3671 PWs) bands (ev): -24.0324 -24.0324 -23.9924 -23.9924 -8.8184 -8.8184 -8.6511 -8.6511 -7.9630 -7.9630 -7.9623 -7.9623 -7.7675 -7.7675 -7.7660 -7.7660 -6.1365 -6.1365 1.7394 1.7394 2.3580 2.3580 2.3648 2.3648 4.3586 4.3586 6.7680 6.7680 6.7711 6.7711 8.6776 8.6776 k = 0.0094 0.0054 0.0153 ( 3679 PWs) bands (ev): -24.0325 -24.0325 -23.9923 -23.9923 -8.8187 -8.8187 -8.6506 -8.6506 -7.9630 -7.9630 -7.9628 -7.9628 -7.7661 -7.7661 -7.7658 -7.7658 -6.1381 -6.1381 1.7401 1.7401 2.3621 2.3621 2.3638 2.3638 4.3439 4.3439 6.7681 6.7681 6.7689 6.7689 8.6831 8.6831 k = 0.0000 0.0000 0.0000 ( 3695 PWs) bands (ev): -24.0325 -24.0325 -23.9923 -23.9923 -8.8187 -8.8187 -8.6505 -8.6505 -7.9630 -7.9630 -7.9630 -7.9630 -7.7657 -7.7657 -7.7657 -7.7657 -6.1387 -6.1387 1.7403 1.7403 2.3634 2.3634 2.3634 2.3634 4.3390 4.3390 6.7682 6.7682 6.7682 6.7682 8.6847 8.6847 k = 0.0000 0.0000 0.0000 ( 3695 PWs) bands (ev): -24.0325 -24.0325 -23.9923 -23.9923 -8.8187 -8.8187 -8.6505 -8.6505 -7.9630 -7.9630 -7.9630 -7.9630 -7.7657 -7.7657 -7.7657 -7.7657 -6.1387 -6.1387 1.7403 1.7403 2.3634 2.3634 2.3634 2.3634 4.3390 4.3390 6.7682 6.7682 6.7682 6.7682 8.6847 8.6847 k = 0.0152 0.0087 0.0062 ( 3677 PWs) bands (ev): -24.0325 -24.0325 -23.9923 -23.9923 -8.8187 -8.8187 -8.6506 -8.6506 -7.9629 -7.9629 -7.9629 -7.9629 -7.7661 -7.7661 -7.7658 -7.7658 -6.1382 -6.1382 1.7401 1.7401 2.3621 2.3621 2.3638 2.3638 4.3438 4.3438 6.7685 6.7685 6.7686 6.7686 8.6831 8.6831 k = 0.0303 0.0175 0.0124 ( 3659 PWs) bands (ev): -24.0324 -24.0324 -23.9923 -23.9923 -8.8184 -8.8184 -8.6511 -8.6511 -7.9627 -7.9627 -7.9626 -7.9626 -7.7672 -7.7672 -7.7662 -7.7662 -6.1365 -6.1365 1.7394 1.7394 2.3581 2.3581 2.3648 2.3648 4.3582 4.3582 6.7694 6.7694 6.7697 6.7697 8.6774 8.6774 k = 0.0455 0.0262 0.0186 ( 3638 PWs) bands (ev): -24.0323 -24.0323 -23.9924 -23.9924 -8.8180 -8.8180 -8.6519 -8.6519 -7.9624 -7.9624 -7.9621 -7.9621 -7.7690 -7.7690 -7.7668 -7.7668 -6.1339 -6.1339 1.7382 1.7382 2.3517 2.3517 2.3664 2.3664 4.3819 4.3819 6.7710 6.7710 6.7716 6.7716 8.6648 8.6648 k = 0.0606 0.0350 0.0247 ( 3635 PWs) bands (ev): -24.0321 -24.0321 -23.9925 -23.9925 -8.8175 -8.8175 -8.6531 -8.6531 -7.9620 -7.9620 -7.9614 -7.9614 -7.7715 -7.7715 -7.7677 -7.7677 -6.1302 -6.1302 1.7365 1.7365 2.3433 2.3433 2.3687 2.3687 4.4144 4.4144 6.7732 6.7732 6.7743 6.7743 8.6407 8.6407 k = 0.0758 0.0437 0.0309 ( 3629 PWs) bands (ev): -24.0319 -24.0319 -23.9927 -23.9927 -8.8169 -8.8169 -8.6546 -8.6546 -7.9615 -7.9615 -7.9605 -7.9605 -7.7747 -7.7747 -7.7688 -7.7688 -6.1255 -6.1255 1.7343 1.7343 2.3331 2.3331 2.3715 2.3715 4.4553 4.4553 6.7761 6.7761 6.7778 6.7778 8.6024 8.6024 k = 0.0909 0.0525 0.0371 ( 3617 PWs) bands (ev): -24.0316 -24.0316 -23.9929 -23.9929 -8.8161 -8.8161 -8.6563 -8.6563 -7.9609 -7.9609 -7.9595 -7.9595 -7.7785 -7.7785 -7.7702 -7.7702 -6.1200 -6.1200 1.7316 1.7316 2.3216 2.3216 2.3750 2.3750 4.5039 4.5039 6.7798 6.7798 6.7821 6.7821 8.5513 8.5513 k = 0.1061 0.0612 0.0433 ( 3623 PWs) bands (ev): -24.0313 -24.0313 -23.9932 -23.9932 -8.8152 -8.8152 -8.6584 -8.6584 -7.9602 -7.9602 -7.9582 -7.9582 -7.7828 -7.7828 -7.7719 -7.7719 -6.1135 -6.1135 1.7284 1.7284 2.3094 2.3094 2.3790 2.3790 4.5595 4.5595 6.7842 6.7842 6.7874 6.7874 8.4913 8.4913 k = 0.1212 0.0700 0.0495 ( 3623 PWs) bands (ev): -24.0310 -24.0310 -23.9936 -23.9936 -8.8142 -8.8142 -8.6608 -8.6608 -7.9595 -7.9595 -7.9568 -7.9568 -7.7877 -7.7877 -7.7737 -7.7737 -6.1064 -6.1064 1.7247 1.7247 2.2969 2.2969 2.3836 2.3836 4.6214 4.6214 6.7895 6.7895 6.7935 6.7935 8.4258 8.4258 k = 0.1364 0.0787 0.0557 ( 3617 PWs) bands (ev): -24.0306 -24.0306 -23.9939 -23.9939 -8.8131 -8.8131 -8.6634 -8.6634 -7.9587 -7.9587 -7.9552 -7.9552 -7.7929 -7.7929 -7.7758 -7.7758 -6.0985 -6.0985 1.7205 1.7205 2.2844 2.2844 2.3886 2.3886 4.6888 4.6888 6.7957 6.7957 6.8007 6.8007 8.3571 8.3571 k = 0.1515 0.0875 0.0619 ( 3620 PWs) bands (ev): -24.0301 -24.0301 -23.9943 -23.9943 -8.8118 -8.8118 -8.6662 -8.6662 -7.9579 -7.9579 -7.9535 -7.9535 -7.7986 -7.7986 -7.7781 -7.7781 -6.0900 -6.0900 1.7158 1.7158 2.2724 2.2724 2.3941 2.3941 4.7609 4.7609 6.8029 6.8029 6.8088 6.8088 8.2863 8.2863 k = 0.1667 0.0962 0.0680 ( 3620 PWs) bands (ev): -24.0297 -24.0297 -23.9948 -23.9948 -8.8105 -8.8105 -8.6693 -8.6693 -7.9571 -7.9571 -7.9515 -7.9515 -7.8045 -7.8045 -7.7806 -7.7806 -6.0810 -6.0810 1.7107 1.7107 2.2611 2.2611 2.4000 2.4000 4.8369 4.8369 6.8109 6.8109 6.8180 6.8180 8.2139 8.2139 k = 0.1818 0.1050 0.0742 ( 3632 PWs) bands (ev): -24.0292 -24.0292 -23.9953 -23.9953 -8.8090 -8.8090 -8.6727 -8.6727 -7.9563 -7.9563 -7.9494 -7.9494 -7.8106 -7.8106 -7.7834 -7.7834 -6.0716 -6.0716 1.7053 1.7053 2.2507 2.2507 2.4062 2.4062 4.9161 4.9161 6.8200 6.8200 6.8282 6.8282 8.1397 8.1397 k = 0.1970 0.1137 0.0804 ( 3617 PWs) bands (ev): -24.0286 -24.0286 -23.9957 -23.9957 -8.8074 -8.8074 -8.6761 -8.6761 -7.9554 -7.9554 -7.9470 -7.9470 -7.8168 -7.8168 -7.7863 -7.7863 -6.0619 -6.0619 1.6996 1.6996 2.2413 2.2413 2.4127 2.4127 4.9977 4.9977 6.8302 6.8302 6.8395 6.8395 8.0633 8.0633 k = 0.2121 0.1225 0.0866 ( 3620 PWs) bands (ev): -24.0280 -24.0280 -23.9963 -23.9963 -8.8057 -8.8057 -8.6798 -8.6798 -7.9547 -7.9547 -7.9446 -7.9446 -7.8231 -7.8231 -7.7894 -7.7894 -6.0520 -6.0520 1.6938 1.6938 2.2331 2.2331 2.4195 2.4195 5.0809 5.0809 6.8413 6.8413 6.8518 6.8518 7.9837 7.9837 k = 0.2273 0.1312 0.0928 ( 3620 PWs) bands (ev): -24.0274 -24.0274 -23.9969 -23.9969 -8.8039 -8.8039 -8.6836 -8.6836 -7.9539 -7.9539 -7.9419 -7.9419 -7.8294 -7.8294 -7.7927 -7.7927 -6.0420 -6.0420 1.6879 1.6879 2.2261 2.2261 2.4264 2.4264 5.1649 5.1649 6.8535 6.8535 6.8651 6.8651 7.9005 7.9005 k = 0.2424 0.1400 0.0990 ( 3614 PWs) bands (ev): -24.0267 -24.0267 -23.9975 -23.9975 -8.8020 -8.8020 -8.6875 -8.6875 -7.9533 -7.9533 -7.9391 -7.9391 -7.8355 -7.8355 -7.7962 -7.7962 -6.0319 -6.0319 1.6820 1.6820 2.2203 2.2203 2.4335 2.4335 5.2489 5.2489 6.8666 6.8666 6.8795 6.8795 7.8138 7.8138 k = 0.2576 0.1487 0.1052 ( 3608 PWs) bands (ev): -24.0260 -24.0260 -23.9982 -23.9982 -8.8000 -8.8000 -8.6915 -8.6915 -7.9528 -7.9528 -7.9362 -7.9362 -7.8414 -7.8414 -7.7998 -7.7998 -6.0219 -6.0219 1.6762 1.6762 2.2155 2.2155 2.4406 2.4406 5.3321 5.3321 6.8807 6.8807 6.8948 6.8948 7.7240 7.7240 k = 0.2727 0.1575 0.1113 ( 3614 PWs) bands (ev): -24.0253 -24.0253 -23.9989 -23.9989 -8.7980 -8.7980 -8.6956 -8.6956 -7.9525 -7.9525 -7.9331 -7.9331 -7.8471 -7.8471 -7.8036 -7.8036 -6.0121 -6.0121 1.6707 1.6707 2.2118 2.2118 2.4477 2.4477 5.4139 5.4139 6.8956 6.8956 6.9109 6.9109 7.6320 7.6320 k = 0.2879 0.1662 0.1175 ( 3618 PWs) bands (ev): -24.0245 -24.0245 -23.9996 -23.9996 -8.7959 -8.7959 -8.6997 -8.6997 -7.9523 -7.9523 -7.9298 -7.9298 -7.8525 -7.8525 -7.8076 -7.8076 -6.0025 -6.0025 1.6655 1.6655 2.2090 2.2090 2.4547 2.4547 5.4936 5.4936 6.9113 6.9113 6.9278 6.9278 7.5389 7.5389 k = 0.3030 0.1750 0.1237 ( 3618 PWs) bands (ev): -24.0237 -24.0237 -24.0003 -24.0003 -8.7937 -8.7937 -8.7038 -8.7038 -7.9523 -7.9523 -7.9264 -7.9264 -7.8575 -7.8575 -7.8116 -7.8116 -5.9932 -5.9932 1.6606 1.6606 2.2071 2.2071 2.4616 2.4616 5.5705 5.5705 6.9275 6.9275 6.9454 6.9454 7.4457 7.4457 k = 0.3182 0.1837 0.1299 ( 3624 PWs) bands (ev): -24.0229 -24.0229 -24.0011 -24.0011 -8.7914 -8.7914 -8.7080 -8.7080 -7.9524 -7.9524 -7.9229 -7.9229 -7.8621 -7.8621 -7.8158 -7.8158 -5.9844 -5.9844 1.6562 1.6562 2.2058 2.2058 2.4683 2.4683 5.6444 5.6444 6.9442 6.9442 6.9633 6.9633 7.3533 7.3533 k = 0.3333 0.1925 0.1361 ( 3633 PWs) bands (ev): -24.0221 -24.0221 -24.0019 -24.0019 -8.7891 -8.7891 -8.7121 -8.7121 -7.9528 -7.9528 -7.9192 -7.9192 -7.8662 -7.8662 -7.8201 -7.8201 -5.9759 -5.9759 1.6522 1.6522 2.2051 2.2051 2.4747 2.4747 5.7148 5.7148 6.9611 6.9611 6.9815 6.9815 7.2623 7.2623 k = 0.3485 0.2012 0.1423 ( 3624 PWs) bands (ev): -24.0212 -24.0212 -24.0027 -24.0027 -8.7867 -8.7867 -8.7162 -8.7162 -7.9533 -7.9533 -7.9154 -7.9154 -7.8698 -7.8698 -7.8244 -7.8244 -5.9680 -5.9680 1.6486 1.6486 2.2049 2.2049 2.4808 2.4808 5.7817 5.7817 6.9780 6.9780 6.9997 6.9997 7.1735 7.1735 k = 0.3636 0.2099 0.1485 ( 3624 PWs) bands (ev): -24.0204 -24.0204 -24.0036 -24.0036 -8.7843 -8.7843 -8.7202 -8.7202 -7.9540 -7.9540 -7.9115 -7.9115 -7.8730 -7.8730 -7.8289 -7.8289 -5.9607 -5.9607 1.6455 1.6455 2.2051 2.2051 2.4865 2.4865 5.8451 5.8451 6.9946 6.9946 7.0177 7.0177 7.0874 7.0874 k = 0.3788 0.2187 0.1546 ( 3615 PWs) bands (ev): -24.0194 -24.0194 -24.0045 -24.0045 -8.7818 -8.7818 -8.7242 -8.7242 -7.9547 -7.9547 -7.9075 -7.9075 -7.8757 -7.8757 -7.8334 -7.8334 -5.9540 -5.9540 1.6428 1.6428 2.2055 2.2055 2.4918 2.4918 5.9051 5.9051 7.0005 7.0005 7.0146 7.0146 7.0351 7.0351 k = 0.3939 0.2274 0.1608 ( 3615 PWs) bands (ev): -24.0185 -24.0185 -24.0053 -24.0053 -8.7793 -8.7793 -8.7280 -8.7280 -7.9556 -7.9556 -7.9034 -7.9034 -7.8780 -7.8780 -7.8379 -7.8379 -5.9480 -5.9480 1.6405 1.6405 2.2061 2.2061 2.4966 2.4966 5.9621 5.9621 6.9239 6.9239 7.0269 7.0269 7.0516 7.0516 k = 0.4091 0.2362 0.1670 ( 3609 PWs) bands (ev): -24.0176 -24.0176 -24.0062 -24.0062 -8.7768 -8.7768 -8.7317 -8.7317 -7.9565 -7.9565 -7.8992 -7.8992 -7.8798 -7.8798 -7.8425 -7.8425 -5.9427 -5.9427 1.6387 1.6387 2.2068 2.2068 2.5008 2.5008 6.0161 6.0161 6.8484 6.8484 7.0410 7.0410 7.0669 7.0669 k = 0.4242 0.2449 0.1732 ( 3627 PWs) bands (ev): -24.0167 -24.0167 -24.0071 -24.0071 -8.7743 -8.7743 -8.7353 -8.7353 -7.9574 -7.9574 -7.8950 -7.8950 -7.8814 -7.8814 -7.8471 -7.8471 -5.9382 -5.9382 1.6372 1.6372 2.2075 2.2075 2.5045 2.5045 6.0675 6.0675 6.7775 6.7775 7.0536 7.0536 7.0806 7.0806 k = 0.4394 0.2537 0.1794 ( 3621 PWs) bands (ev): -24.0157 -24.0157 -24.0081 -24.0081 -8.7718 -8.7718 -8.7385 -8.7385 -7.9581 -7.9581 -7.8907 -7.8907 -7.8825 -7.8825 -7.8516 -7.8516 -5.9344 -5.9344 1.6360 1.6360 2.2082 2.2082 2.5075 2.5075 6.1158 6.1158 6.7120 6.7120 7.0646 7.0646 7.0924 7.0924 k = 0.4545 0.2624 0.1856 ( 3621 PWs) bands (ev): -24.0148 -24.0148 -24.0090 -24.0090 -8.7695 -8.7695 -8.7415 -8.7415 -7.9588 -7.9588 -7.8865 -7.8865 -7.8834 -7.8834 -7.8560 -7.8560 -5.9315 -5.9315 1.6351 1.6351 2.2088 2.2088 2.5099 2.5099 6.1603 6.1603 6.6536 6.6536 7.0734 7.0734 7.1020 7.1020 k = 0.4697 0.2712 0.1918 ( 3624 PWs) bands (ev): -24.0138 -24.0138 -24.0100 -24.0100 -8.7676 -8.7676 -8.7439 -8.7439 -7.9593 -7.9593 -7.8840 -7.8840 -7.8825 -7.8825 -7.8602 -7.8602 -5.9294 -5.9294 1.6345 1.6345 2.2092 2.2092 2.5116 2.5116 6.1986 6.1986 6.6049 6.6049 7.0799 7.0799 7.1090 7.1090 k = 0.4848 0.2799 0.1979 ( 3612 PWs) bands (ev): -24.0129 -24.0129 -24.0109 -24.0109 -8.7661 -8.7661 -8.7456 -8.7456 -7.9596 -7.9596 -7.8843 -7.8843 -7.8790 -7.8790 -7.8638 -7.8638 -5.9281 -5.9281 1.6341 1.6341 2.2095 2.2095 2.5127 2.5127 6.2262 6.2262 6.5710 6.5710 7.0840 7.0840 7.1134 7.1134 k = 0.5000 0.2887 0.2041 ( 3600 PWs) bands (ev): -24.0119 -24.0119 -24.0119 -24.0119 -8.7656 -8.7656 -8.7462 -8.7462 -7.9597 -7.9597 -7.8844 -7.8844 -7.8774 -7.8774 -7.8654 -7.8654 -5.9277 -5.9277 1.6340 1.6340 2.2096 2.2096 2.5130 2.5130 6.2365 6.2365 6.5585 6.5585 7.0853 7.0853 7.1148 7.1148 k = 0.5000 0.2887 0.2041 ( 3600 PWs) bands (ev): -24.0119 -24.0119 -24.0119 -24.0119 -8.7656 -8.7656 -8.7462 -8.7462 -7.9597 -7.9597 -7.8844 -7.8844 -7.8774 -7.8774 -7.8654 -7.8654 -5.9277 -5.9277 1.6340 1.6340 2.2096 2.2096 2.5130 2.5130 6.2365 6.2365 6.5585 6.5585 7.0853 7.0853 7.1148 7.1148 k = 0.5054 0.2730 0.2130 ( 3606 PWs) bands (ev): -24.0119 -24.0119 -24.0119 -24.0119 -8.7657 -8.7657 -8.7463 -8.7463 -7.9603 -7.9603 -7.8858 -7.8858 -7.8768 -7.8768 -7.8639 -7.8639 -5.9275 -5.9275 1.6344 1.6344 2.2094 2.2094 2.5124 2.5124 6.2398 6.2398 6.5484 6.5484 7.0900 7.0900 7.1201 7.1201 k = 0.5109 0.2573 0.2219 ( 3616 PWs) bands (ev): -24.0119 -24.0119 -24.0119 -24.0119 -8.7662 -8.7662 -8.7464 -8.7464 -7.9621 -7.9621 -7.8893 -7.8893 -7.8748 -7.8748 -7.8604 -7.8604 -5.9270 -5.9270 1.6354 1.6354 2.2090 2.2090 2.5105 2.5105 6.2494 6.2494 6.5201 6.5201 7.0997 7.0997 7.1380 7.1380 k = 0.5163 0.2416 0.2307 ( 3614 PWs) bands (ev): -24.0119 -24.0119 -24.0119 -24.0119 -8.7668 -8.7668 -8.7466 -8.7466 -7.9649 -7.9649 -7.8936 -7.8936 -7.8717 -7.8717 -7.8559 -7.8559 -5.9262 -5.9262 1.6371 1.6371 2.2083 2.2083 2.5074 2.5074 6.2653 6.2653 6.4783 6.4783 7.1102 7.1102 7.1677 7.1677 k = 0.5217 0.2259 0.2396 ( 3620 PWs) bands (ev): -24.0119 -24.0119 -24.0119 -24.0119 -8.7678 -8.7678 -8.7468 -8.7468 -7.9684 -7.9684 -7.8983 -7.8983 -7.8677 -7.8677 -7.8511 -7.8511 -5.9251 -5.9251 1.6394 1.6394 2.2073 2.2073 2.5034 2.5034 6.2871 6.2871 6.4278 6.4278 7.1221 7.1221 7.2031 7.2031 k = 0.5272 0.2102 0.2485 ( 3623 PWs) bands (ev): -24.0119 -24.0119 -24.0119 -24.0119 -8.7689 -8.7689 -8.7471 -8.7471 -7.9724 -7.9724 -7.9031 -7.9031 -7.8631 -7.8631 -7.8461 -7.8461 -5.9237 -5.9237 1.6422 1.6422 2.2060 2.2060 2.4985 2.4985 6.3136 6.3136 6.3729 6.3729 7.1364 7.1364 7.2387 7.2387 k = 0.5326 0.1945 0.2574 ( 3625 PWs) bands (ev): -24.0120 -24.0120 -24.0118 -24.0118 -8.7703 -8.7703 -8.7476 -8.7476 -7.9768 -7.9768 -7.9078 -7.9078 -7.8580 -7.8580 -7.8411 -7.8411 -5.9221 -5.9221 1.6455 1.6455 2.2043 2.2043 2.4931 2.4931 6.3091 6.3091 6.3514 6.3514 7.1534 7.1534 7.2707 7.2707 k = 0.5380 0.1789 0.2662 ( 3625 PWs) bands (ev): -24.0120 -24.0120 -24.0118 -24.0118 -8.7718 -8.7718 -8.7481 -8.7481 -7.9814 -7.9814 -7.9125 -7.9125 -7.8526 -7.8526 -7.8360 -7.8360 -5.9201 -5.9201 1.6491 1.6491 2.2022 2.2022 2.4875 2.4875 6.2513 6.2513 6.3865 6.3865 7.1732 7.1732 7.2968 7.2968 k = 0.5435 0.1632 0.2751 ( 3625 PWs) bands (ev): -24.0120 -24.0120 -24.0117 -24.0117 -8.7735 -8.7735 -8.7487 -8.7487 -7.9860 -7.9860 -7.9172 -7.9172 -7.8471 -7.8471 -7.8311 -7.8311 -5.9180 -5.9180 1.6528 1.6528 2.1997 2.1997 2.4819 2.4819 6.1918 6.1918 6.4270 6.4270 7.1958 7.1958 7.3157 7.3157 k = 0.5489 0.1475 0.2840 ( 3627 PWs) bands (ev): -24.0121 -24.0121 -24.0117 -24.0117 -8.7753 -8.7753 -8.7493 -8.7493 -7.9906 -7.9906 -7.9217 -7.9217 -7.8415 -7.8415 -7.8263 -7.8263 -5.9157 -5.9157 1.6566 1.6566 2.1970 2.1970 2.4766 2.4766 6.1330 6.1330 6.4703 6.4703 7.2212 7.2212 7.3275 7.3275 k = 0.5543 0.1318 0.2929 ( 3627 PWs) bands (ev): -24.0121 -24.0121 -24.0116 -24.0116 -8.7772 -8.7772 -8.7501 -8.7501 -7.9950 -7.9950 -7.9260 -7.9260 -7.8359 -7.8359 -7.8216 -7.8216 -5.9132 -5.9132 1.6602 1.6602 2.1939 2.1939 2.4717 2.4717 6.0756 6.0756 6.5149 6.5149 7.2494 7.2494 7.3332 7.3332 k = 0.5598 0.1161 0.3017 ( 3629 PWs) bands (ev): -24.0122 -24.0122 -24.0115 -24.0115 -8.7791 -8.7791 -8.7510 -8.7510 -7.9993 -7.9993 -7.9302 -7.9302 -7.8304 -7.8304 -7.8171 -7.8171 -5.9106 -5.9106 1.6634 1.6634 2.1908 2.1908 2.4676 2.4676 6.0201 6.0201 6.5593 6.5593 7.2799 7.2799 7.3354 7.3354 k = 0.5652 0.1004 0.3106 ( 3625 PWs) bands (ev): -24.0123 -24.0123 -24.0114 -24.0114 -8.7811 -8.7811 -8.7519 -8.7519 -8.0034 -8.0034 -7.9342 -7.9342 -7.8250 -7.8250 -7.8127 -7.8127 -5.9079 -5.9079 1.6661 1.6661 2.1876 2.1876 2.4644 2.4644 5.9669 5.9669 6.6014 6.6014 7.3107 7.3107 7.3386 7.3386 k = 0.5707 0.0847 0.3195 ( 3615 PWs) bands (ev): -24.0124 -24.0124 -24.0113 -24.0113 -8.7830 -8.7830 -8.7528 -8.7528 -8.0072 -8.0072 -7.9380 -7.9380 -7.8199 -7.8199 -7.8085 -7.8085 -5.9052 -5.9052 1.6681 1.6681 2.1847 2.1847 2.4621 2.4621 5.9162 5.9162 6.6392 6.6392 7.3293 7.3293 7.3584 7.3584 k = 0.5761 0.0690 0.3284 ( 3615 PWs) bands (ev): -24.0125 -24.0125 -24.0111 -24.0111 -8.7849 -8.7849 -8.7539 -8.7539 -8.0107 -8.0107 -7.9417 -7.9417 -7.8151 -7.8151 -7.8045 -7.8045 -5.9025 -5.9025 1.6692 1.6692 2.1823 2.1823 2.4608 2.4608 5.8684 5.8684 6.6703 6.6703 7.3384 7.3384 7.3950 7.3950 k = 0.5815 0.0533 0.3372 ( 3609 PWs) bands (ev): -24.0126 -24.0126 -24.0109 -24.0109 -8.7868 -8.7868 -8.7549 -8.7549 -8.0139 -8.0139 -7.9452 -7.9452 -7.8107 -7.8107 -7.8005 -7.8005 -5.8998 -5.8998 1.6692 1.6692 2.1805 2.1805 2.4605 2.4605 5.8235 5.8235 6.6928 6.6928 7.3524 7.3524 7.4363 7.4363 k = 0.5870 0.0377 0.3461 ( 3607 PWs) bands (ev): -24.0128 -24.0128 -24.0108 -24.0108 -8.7885 -8.7885 -8.7560 -8.7560 -8.0168 -8.0168 -7.9484 -7.9484 -7.8067 -7.8067 -7.7967 -7.7967 -5.8972 -5.8972 1.6681 1.6681 2.1795 2.1795 2.4611 2.4611 5.7817 5.7817 6.7058 6.7058 7.3742 7.3742 7.4806 7.4806 k = 0.5924 0.0220 0.3550 ( 3604 PWs) bands (ev): -24.0130 -24.0130 -24.0106 -24.0106 -8.7901 -8.7901 -8.7571 -8.7571 -8.0193 -8.0193 -7.9515 -7.9515 -7.8032 -7.8032 -7.7929 -7.7929 -5.8948 -5.8948 1.6658 1.6658 2.1795 2.1795 2.4625 2.4625 5.7432 5.7432 6.7096 6.7096 7.4036 7.4036 7.5274 7.5274 k = 0.5978 0.0063 0.3639 ( 3604 PWs) bands (ev): -24.0132 -24.0132 -24.0104 -24.0104 -8.7916 -8.7916 -8.7583 -8.7583 -8.0215 -8.0215 -7.9544 -7.9544 -7.8003 -7.8003 -7.7891 -7.7891 -5.8925 -5.8925 1.6622 1.6622 2.1805 2.1805 2.4647 2.4647 5.7081 5.7081 6.7055 6.7055 7.4390 7.4390 7.5766 7.5766 k = 0.6033-0.0094 0.3727 ( 3606 PWs) bands (ev): -24.0134 -24.0134 -24.0101 -24.0101 -8.7929 -8.7929 -8.7594 -8.7594 -8.0234 -8.0234 -7.9570 -7.9570 -7.7979 -7.7979 -7.7854 -7.7854 -5.8904 -5.8904 1.6575 1.6575 2.1825 2.1825 2.4675 2.4675 5.6764 5.6764 6.6956 6.6956 7.4779 7.4779 7.6279 7.6279 k = 0.6087-0.0251 0.3816 ( 3602 PWs) bands (ev): -24.0136 -24.0136 -24.0099 -24.0099 -8.7940 -8.7940 -8.7605 -8.7605 -8.0249 -8.0249 -7.9595 -7.9595 -7.7961 -7.7961 -7.7817 -7.7817 -5.8886 -5.8886 1.6518 1.6518 2.1855 2.1855 2.4709 2.4709 5.6482 5.6482 6.6818 6.6818 7.5172 7.5172 7.6810 7.6810 k = 0.6141-0.0408 0.3905 ( 3604 PWs) bands (ev): -24.0139 -24.0139 -24.0096 -24.0096 -8.7949 -8.7949 -8.7616 -8.7616 -8.0260 -8.0260 -7.9617 -7.9617 -7.7948 -7.7948 -7.7782 -7.7782 -5.8871 -5.8871 1.6451 1.6451 2.1893 2.1893 2.4748 2.4748 5.6236 5.6236 6.6660 6.6660 7.5542 7.5542 7.7357 7.7357 k = 0.6196-0.0565 0.3994 ( 3600 PWs) bands (ev): -24.0142 -24.0142 -24.0093 -24.0093 -8.7956 -8.7956 -8.7627 -8.7627 -8.0268 -8.0268 -7.9637 -7.9637 -7.7940 -7.7940 -7.7749 -7.7749 -5.8860 -5.8860 1.6377 1.6377 2.1938 2.1938 2.4791 2.4791 5.6027 5.6027 6.6498 6.6498 7.5862 7.5862 7.7912 7.7912 k = 0.6250-0.0722 0.4082 ( 3620 PWs) bands (ev): -24.0145 -24.0145 -24.0090 -24.0090 -8.7960 -8.7960 -8.7637 -8.7637 -8.0272 -8.0272 -7.9655 -7.9655 -7.7937 -7.7937 -7.7717 -7.7717 -5.8852 -5.8852 1.6298 1.6298 2.1987 2.1987 2.4837 2.4837 5.5853 5.5853 6.6344 6.6344 7.6109 7.6109 7.8429 7.8429 k = 0.6250-0.0722 0.4082 ( 3620 PWs) bands (ev): -24.0145 -24.0145 -24.0090 -24.0090 -8.7960 -8.7960 -8.7637 -8.7637 -8.0272 -8.0272 -7.9655 -7.9655 -7.7937 -7.7937 -7.7717 -7.7717 -5.8852 -5.8852 1.6298 1.6298 2.1987 2.1987 2.4837 2.4837 5.5853 5.5853 6.6344 6.6344 7.6109 7.6109 7.8429 7.8429 k = 0.6161-0.0670 0.4228 ( 3608 PWs) bands (ev): -24.0145 -24.0145 -24.0090 -24.0090 -8.7961 -8.7961 -8.7636 -8.7636 -8.0273 -8.0273 -7.9655 -7.9655 -7.7936 -7.7936 -7.7717 -7.7717 -5.8852 -5.8852 1.6303 1.6303 2.1982 2.1982 2.4835 2.4835 5.5852 5.5852 6.6366 6.6366 7.5987 7.5987 7.8425 7.8425 k = 0.6071-0.0619 0.4374 ( 3604 PWs) bands (ev): -24.0144 -24.0144 -24.0090 -24.0090 -8.7962 -8.7962 -8.7635 -8.7635 -8.0275 -8.0275 -7.9654 -7.9654 -7.7934 -7.7934 -7.7718 -7.7718 -5.8850 -5.8850 1.6318 1.6318 2.1968 2.1968 2.4831 2.4831 5.5848 5.5848 6.6432 6.6432 7.5668 7.5668 7.8415 7.8415 k = 0.5982-0.0567 0.4520 ( 3604 PWs) bands (ev): -24.0144 -24.0144 -24.0091 -24.0091 -8.7965 -8.7965 -8.7633 -8.7633 -8.0279 -8.0279 -7.9652 -7.9652 -7.7931 -7.7931 -7.7721 -7.7721 -5.8848 -5.8848 1.6342 1.6342 2.1944 2.1944 2.4823 2.4823 5.5841 5.5841 6.6541 6.6541 7.5236 7.5236 7.8404 7.8404 k = 0.5893-0.0515 0.4666 ( 3600 PWs) bands (ev): -24.0143 -24.0143 -24.0092 -24.0092 -8.7969 -8.7969 -8.7631 -8.7631 -8.0283 -8.0283 -7.9650 -7.9650 -7.7926 -7.7926 -7.7723 -7.7723 -5.8845 -5.8845 1.6375 1.6375 2.1912 2.1912 2.4814 2.4814 5.5832 5.5832 6.6693 6.6693 7.4747 7.4747 7.8392 7.8392 k = 0.5804-0.0464 0.4811 ( 3598 PWs) bands (ev): -24.0141 -24.0141 -24.0093 -24.0093 -8.7973 -8.7973 -8.7628 -8.7628 -8.0289 -8.0289 -7.9647 -7.9647 -7.7921 -7.7921 -7.7727 -7.7727 -5.8841 -5.8841 1.6415 1.6415 2.1873 2.1873 2.4802 2.4802 5.5821 5.5821 6.6884 6.6884 7.4232 7.4232 7.8380 7.8380 k = 0.5714-0.0412 0.4957 ( 3604 PWs) bands (ev): -24.0140 -24.0140 -24.0095 -24.0095 -8.7977 -8.7977 -8.7625 -8.7625 -8.0295 -8.0295 -7.9644 -7.9644 -7.7914 -7.7914 -7.7732 -7.7732 -5.8837 -5.8837 1.6460 1.6460 2.1829 2.1829 2.4790 2.4790 5.5808 5.5808 6.7112 6.7112 7.3709 7.3709 7.8368 7.8368 k = 0.5625-0.0361 0.5103 ( 3616 PWs) bands (ev): -24.0138 -24.0138 -24.0097 -24.0097 -8.7983 -8.7983 -8.7622 -8.7622 -8.0302 -8.0302 -7.9642 -7.9642 -7.7906 -7.7906 -7.7739 -7.7739 -5.8833 -5.8833 1.6510 1.6510 2.1780 2.1780 2.4777 2.4777 5.5794 5.5794 6.7375 6.7375 7.3187 7.3187 7.8358 7.8358 k = 0.5536-0.0309 0.5249 ( 3613 PWs) bands (ev): -24.0136 -24.0136 -24.0099 -24.0099 -8.7987 -8.7987 -8.7619 -8.7619 -8.0309 -8.0309 -7.9639 -7.9639 -7.7896 -7.7896 -7.7746 -7.7746 -5.8828 -5.8828 1.6561 1.6561 2.1729 2.1729 2.4764 2.4764 5.5779 5.5779 6.7668 6.7668 7.2674 7.2674 7.8350 7.8350 k = 0.5446-0.0258 0.5395 ( 3610 PWs) bands (ev): -24.0133 -24.0133 -24.0101 -24.0101 -8.7992 -8.7992 -8.7616 -8.7616 -8.0315 -8.0315 -7.9636 -7.9636 -7.7886 -7.7886 -7.7754 -7.7754 -5.8823 -5.8823 1.6611 1.6611 2.1680 2.1680 2.4752 2.4752 5.5764 5.5764 6.7987 6.7987 7.2175 7.2175 7.8346 7.8346 k = 0.5357-0.0206 0.5541 ( 3615 PWs) bands (ev): -24.0131 -24.0131 -24.0104 -24.0104 -8.7996 -8.7996 -8.7614 -8.7614 -8.0321 -8.0321 -7.9634 -7.9634 -7.7874 -7.7874 -7.7763 -7.7763 -5.8819 -5.8819 1.6658 1.6658 2.1633 2.1633 2.4741 2.4741 5.5749 5.5749 6.8326 6.8326 7.1695 7.1695 7.8344 7.8344 k = 0.5268-0.0155 0.5686 ( 3623 PWs) bands (ev): -24.0128 -24.0128 -24.0107 -24.0107 -8.8000 -8.8000 -8.7612 -8.7612 -8.0326 -8.0326 -7.9633 -7.9633 -7.7862 -7.7862 -7.7774 -7.7774 -5.8815 -5.8815 1.6698 1.6698 2.1593 2.1593 2.4732 2.4732 5.5736 5.5736 6.8677 6.8677 7.1241 7.1241 7.8346 7.8346 k = 0.5179-0.0103 0.5832 ( 3621 PWs) bands (ev): -24.0125 -24.0125 -24.0110 -24.0110 -8.8003 -8.8003 -8.7611 -8.7611 -8.0330 -8.0330 -7.9631 -7.9631 -7.7849 -7.7849 -7.7785 -7.7785 -5.8812 -5.8812 1.6730 1.6730 2.1562 2.1562 2.4725 2.4725 5.5726 5.5726 6.9027 6.9027 7.0823 7.0823 7.8351 7.8351 k = 0.5089-0.0052 0.5978 ( 3636 PWs) bands (ev): -24.0121 -24.0121 -24.0114 -24.0114 -8.8004 -8.8004 -8.7610 -8.7610 -8.0333 -8.0333 -7.9631 -7.9631 -7.7836 -7.7836 -7.7797 -7.7797 -5.8810 -5.8810 1.6750 1.6750 2.1542 2.1542 2.4721 2.4721 5.5719 5.5719 6.9339 6.9339 7.0471 7.0471 7.8355 7.8355 k = 0.5000 0.0000 0.6124 ( 3636 PWs) bands (ev): -24.0118 -24.0118 -24.0118 -24.0118 -8.8005 -8.8005 -8.7610 -8.7610 -8.0334 -8.0334 -7.9631 -7.9631 -7.7828 -7.7828 -7.7805 -7.7805 -5.8809 -5.8809 1.6757 1.6757 2.1535 2.1535 2.4719 2.4719 5.5716 5.5716 6.9493 6.9493 7.0306 7.0306 7.8358 7.8358 k = 0.5000 0.0000 0.6124 ( 3636 PWs) bands (ev): -24.0118 -24.0118 -24.0118 -24.0118 -8.8005 -8.8005 -8.7610 -8.7610 -8.0334 -8.0334 -7.9631 -7.9631 -7.7828 -7.7828 -7.7805 -7.7805 -5.8809 -5.8809 1.6757 1.6757 2.1535 2.1535 2.4719 2.4719 5.5716 5.5716 6.9493 6.9493 7.0306 7.0306 7.8358 7.8358 k = 0.5000 0.0107 0.5973 ( 3636 PWs) bands (ev): -24.0118 -24.0118 -24.0118 -24.0118 -8.8004 -8.8004 -8.7609 -8.7609 -8.0332 -8.0332 -7.9629 -7.9629 -7.7831 -7.7831 -7.7806 -7.7806 -5.8810 -5.8810 1.6758 1.6758 2.1536 2.1536 2.4717 2.4717 5.5735 5.5735 6.9495 6.9495 7.0310 7.0310 7.8308 7.8308 k = 0.5000 0.0214 0.5821 ( 3622 PWs) bands (ev): -24.0117 -24.0117 -24.0117 -24.0117 -8.8001 -8.8001 -8.7608 -8.7608 -8.0328 -8.0328 -7.9625 -7.9625 -7.7837 -7.7837 -7.7810 -7.7810 -5.8815 -5.8815 1.6761 1.6761 2.1539 2.1539 2.4710 2.4710 5.5792 5.5792 6.9498 6.9498 7.0325 7.0325 7.8164 7.8164 k = 0.5000 0.0321 0.5670 ( 3624 PWs) bands (ev): -24.0118 -24.0118 -24.0117 -24.0117 -8.7995 -8.7995 -8.7605 -8.7605 -8.0322 -8.0322 -7.9618 -7.9618 -7.7848 -7.7848 -7.7817 -7.7817 -5.8823 -5.8823 1.6767 1.6767 2.1544 2.1544 2.4700 2.4700 5.5887 5.5887 6.9487 6.9487 7.0363 7.0363 7.7936 7.7936 k = 0.5000 0.0428 0.5519 ( 3622 PWs) bands (ev): -24.0118 -24.0118 -24.0117 -24.0117 -8.7988 -8.7988 -8.7601 -8.7601 -8.0312 -8.0312 -7.9608 -7.9608 -7.7864 -7.7864 -7.7827 -7.7827 -5.8834 -5.8834 1.6773 1.6773 2.1552 2.1552 2.4686 2.4686 5.6019 5.6019 6.9446 6.9446 7.0436 7.0436 7.7636 7.7636 k = 0.5000 0.0535 0.5368 ( 3618 PWs) bands (ev): -24.0118 -24.0118 -24.0117 -24.0117 -8.7978 -8.7978 -8.7596 -8.7596 -8.0300 -8.0300 -7.9596 -7.9596 -7.7883 -7.7883 -7.7840 -7.7840 -5.8847 -5.8847 1.6779 1.6779 2.1563 2.1563 2.4670 2.4670 5.6188 5.6188 6.9362 6.9362 7.0554 7.0554 7.7282 7.7282 k = 0.5000 0.0642 0.5217 ( 3620 PWs) bands (ev): -24.0118 -24.0118 -24.0118 -24.0118 -8.7967 -8.7967 -8.7590 -8.7590 -8.0285 -8.0285 -7.9581 -7.9581 -7.7906 -7.7906 -7.7856 -7.7856 -5.8864 -5.8864 1.6785 1.6785 2.1577 2.1577 2.4652 2.4652 5.6394 5.6394 6.9229 6.9229 7.0716 7.0716 7.6886 7.6886 k = 0.5000 0.0748 0.5065 ( 3616 PWs) bands (ev): -24.0118 -24.0118 -24.0118 -24.0118 -8.7953 -8.7953 -8.7583 -8.7583 -8.0268 -8.0268 -7.9563 -7.9563 -7.7933 -7.7933 -7.7876 -7.7876 -5.8883 -5.8883 1.6790 1.6790 2.1595 2.1595 2.4634 2.4634 5.6636 5.6636 6.9045 6.9045 7.0917 7.0917 7.6461 7.6461 k = 0.5000 0.0855 0.4914 ( 3618 PWs) bands (ev): -24.0118 -24.0118 -24.0118 -24.0118 -8.7939 -8.7939 -8.7576 -8.7576 -8.0247 -8.0247 -7.9542 -7.9542 -7.7963 -7.7963 -7.7899 -7.7899 -5.8904 -5.8904 1.6791 1.6791 2.1617 2.1617 2.4618 2.4618 5.6914 5.6914 6.8812 6.8812 7.1151 7.1151 7.6020 7.6020 k = 0.5000 0.0962 0.4763 ( 3602 PWs) bands (ev): -24.0118 -24.0118 -24.0118 -24.0118 -8.7922 -8.7922 -8.7568 -8.7568 -8.0224 -8.0224 -7.9519 -7.9519 -7.7997 -7.7997 -7.7924 -7.7924 -5.8926 -5.8926 1.6789 1.6789 2.1643 2.1643 2.4604 2.4604 5.7227 5.7227 6.8531 6.8531 7.1408 7.1408 7.5571 7.5571 k = 0.5000 0.1069 0.4612 ( 3602 PWs) bands (ev): -24.0118 -24.0118 -24.0118 -24.0118 -8.7905 -8.7905 -8.7559 -8.7559 -8.0198 -8.0198 -7.9494 -7.9494 -7.8034 -7.8034 -7.7953 -7.7953 -5.8951 -5.8951 1.6783 1.6783 2.1674 2.1674 2.4594 2.4594 5.7575 5.7575 6.8204 6.8204 7.1682 7.1682 7.5124 7.5124 k = 0.5000 0.1176 0.4460 ( 3604 PWs) bands (ev): -24.0118 -24.0118 -24.0118 -24.0118 -8.7887 -8.7887 -8.7550 -8.7550 -8.0169 -8.0169 -7.9466 -7.9466 -7.8074 -7.8074 -7.7984 -7.7984 -5.8976 -5.8976 1.6771 1.6771 2.1708 2.1708 2.4589 2.4589 5.7955 5.7955 6.7835 6.7835 7.1962 7.1962 7.4685 7.4685 k = 0.5000 0.1283 0.4309 ( 3608 PWs) bands (ev): -24.0118 -24.0118 -24.0118 -24.0118 -8.7868 -8.7868 -8.7541 -8.7541 -8.0138 -8.0138 -7.9435 -7.9435 -7.8117 -7.8117 -7.8018 -7.8018 -5.9003 -5.9003 1.6755 1.6755 2.1745 2.1745 2.4591 2.4591 5.8368 5.8368 6.7429 6.7429 7.2240 7.2240 7.4261 7.4261 k = 0.5000 0.1390 0.4158 ( 3614 PWs) bands (ev): -24.0118 -24.0118 -24.0118 -24.0118 -8.7848 -8.7848 -8.7532 -8.7532 -8.0104 -8.0104 -7.9403 -7.9403 -7.8164 -7.8164 -7.8055 -7.8055 -5.9030 -5.9030 1.6733 1.6733 2.1784 2.1784 2.4601 2.4601 5.8812 5.8812 6.6992 6.6992 7.2502 7.2502 7.3857 7.3857 k = 0.5000 0.1497 0.4007 ( 3616 PWs) bands (ev): -24.0118 -24.0118 -24.0118 -24.0118 -8.7828 -8.7828 -8.7524 -8.7524 -8.0067 -8.0067 -7.9368 -7.9368 -7.8212 -7.8212 -7.8094 -7.8094 -5.9057 -5.9057 1.6706 1.6706 2.1824 2.1824 2.4619 2.4619 5.9284 5.9284 6.6533 6.6533 7.2735 7.2735 7.3481 7.3481 k = 0.5000 0.1604 0.3856 ( 3618 PWs) bands (ev): -24.0118 -24.0118 -24.0118 -24.0118 -8.7808 -8.7808 -8.7515 -8.7515 -8.0028 -8.0028 -7.9331 -7.9331 -7.8263 -7.8263 -7.8135 -7.8135 -5.9084 -5.9084 1.6674 1.6674 2.1864 2.1864 2.4646 2.4646 5.9784 5.9784 6.6060 6.6060 7.2894 7.2894 7.3164 7.3164 k = 0.5000 0.1711 0.3704 ( 3620 PWs) bands (ev): -24.0118 -24.0118 -24.0118 -24.0118 -8.7788 -8.7788 -8.7507 -8.7507 -7.9987 -7.9987 -7.9292 -7.9292 -7.8315 -7.8315 -7.8178 -7.8178 -5.9111 -5.9111 1.6640 1.6640 2.1902 2.1902 2.4681 2.4681 6.0309 6.0309 6.5583 6.5583 7.2737 7.2737 7.3135 7.3135 k = 0.5000 0.1818 0.3553 ( 3620 PWs) bands (ev): -24.0119 -24.0119 -24.0119 -24.0119 -8.7769 -8.7769 -8.7499 -8.7499 -7.9944 -7.9944 -7.9251 -7.9251 -7.8369 -7.8369 -7.8223 -7.8223 -5.9136 -5.9136 1.6602 1.6602 2.1938 2.1938 2.4723 2.4723 6.0856 6.0856 6.5111 6.5111 7.2448 7.2448 7.3197 7.3197 k = 0.5000 0.1925 0.3402 ( 3624 PWs) bands (ev): -24.0119 -24.0119 -24.0119 -24.0119 -8.7750 -8.7750 -8.7492 -8.7492 -7.9900 -7.9900 -7.9209 -7.9209 -7.8424 -7.8424 -7.8270 -7.8270 -5.9160 -5.9160 1.6564 1.6564 2.1970 2.1970 2.4772 2.4772 6.1421 6.1421 6.4654 6.4654 7.2176 7.2176 7.3192 7.3192 k = 0.5000 0.2031 0.3251 ( 3626 PWs) bands (ev): -24.0119 -24.0119 -24.0119 -24.0119 -8.7733 -8.7733 -8.7486 -8.7486 -7.9854 -7.9854 -7.9165 -7.9165 -7.8479 -7.8479 -7.8317 -7.8317 -5.9183 -5.9183 1.6525 1.6525 2.1999 2.1999 2.4826 2.4826 6.1999 6.1999 6.4222 6.4222 7.1928 7.1928 7.3102 7.3102 k = 0.5000 0.2138 0.3100 ( 3622 PWs) bands (ev): -24.0119 -24.0119 -24.0119 -24.0119 -8.7716 -8.7716 -8.7480 -8.7480 -7.9809 -7.9809 -7.9120 -7.9120 -7.8533 -7.8533 -7.8366 -7.8366 -5.9204 -5.9204 1.6487 1.6487 2.2024 2.2024 2.4881 2.4881 6.2584 6.2584 6.3823 6.3823 7.1708 7.1708 7.2926 7.2926 k = 0.5000 0.2245 0.2948 ( 3616 PWs) bands (ev): -24.0119 -24.0119 -24.0119 -24.0119 -8.7701 -8.7701 -8.7475 -8.7475 -7.9764 -7.9764 -7.9073 -7.9073 -7.8585 -7.8585 -7.8415 -7.8415 -5.9222 -5.9222 1.6452 1.6452 2.2044 2.2044 2.4937 2.4937 6.3145 6.3145 6.3486 6.3486 7.1516 7.1516 7.2672 7.2672 k = 0.5000 0.2352 0.2797 ( 3624 PWs) bands (ev): -24.0119 -24.0119 -24.0119 -24.0119 -8.7688 -8.7688 -8.7471 -8.7471 -7.9721 -7.9721 -7.9027 -7.9027 -7.8635 -7.8635 -7.8465 -7.8465 -5.9238 -5.9238 1.6420 1.6420 2.2061 2.2061 2.4989 2.4989 6.3114 6.3114 6.3774 6.3774 7.1351 7.1351 7.2356 7.2356 k = 0.5000 0.2459 0.2646 ( 3624 PWs) bands (ev): -24.0119 -24.0119 -24.0119 -24.0119 -8.7677 -8.7677 -8.7468 -8.7468 -7.9682 -7.9682 -7.8980 -7.8980 -7.8680 -7.8680 -7.8514 -7.8514 -5.9252 -5.9252 1.6392 1.6392 2.2074 2.2074 2.5037 2.5037 6.2855 6.2855 6.4313 6.4313 7.1213 7.1213 7.2007 7.2007 k = 0.5000 0.2566 0.2495 ( 3618 PWs) bands (ev): -24.0119 -24.0119 -24.0119 -24.0119 -8.7668 -8.7668 -8.7466 -8.7466 -7.9647 -7.9647 -7.8934 -7.8934 -7.8719 -7.8719 -7.8562 -7.8562 -5.9263 -5.9263 1.6370 1.6370 2.2084 2.2084 2.5076 2.5076 6.2644 6.2644 6.4806 6.4806 7.1096 7.1096 7.1661 7.1661 k = 0.5000 0.2673 0.2344 ( 3614 PWs) bands (ev): -24.0119 -24.0119 -24.0119 -24.0119 -8.7662 -8.7662 -8.7464 -8.7464 -7.9620 -7.9620 -7.8892 -7.8892 -7.8749 -7.8749 -7.8605 -7.8605 -5.9270 -5.9270 1.6354 1.6354 2.2091 2.2091 2.5106 2.5106 6.2490 6.2490 6.5212 6.5212 7.0994 7.0994 7.1372 7.1372 k = 0.5000 0.2780 0.2192 ( 3604 PWs) bands (ev): -24.0119 -24.0119 -24.0119 -24.0119 -8.7657 -8.7657 -8.7463 -8.7463 -7.9603 -7.9603 -7.8858 -7.8858 -7.8768 -7.8768 -7.8640 -7.8640 -5.9275 -5.9275 1.6343 1.6343 2.2094 2.2094 2.5124 2.5124 6.2397 6.2397 6.5487 6.5487 7.0899 7.0899 7.1199 7.1199 k = 0.5000 0.2887 0.2041 ( 3600 PWs) bands (ev): -24.0119 -24.0119 -24.0119 -24.0119 -8.7656 -8.7656 -8.7462 -8.7462 -7.9597 -7.9597 -7.8844 -7.8844 -7.8774 -7.8774 -7.8654 -7.8654 -5.9277 -5.9277 1.6340 1.6340 2.2096 2.2096 2.5130 2.5130 6.2365 6.2365 6.5585 6.5585 7.0853 7.0853 7.1148 7.1148 k = 0.5000 0.2887 0.2041 ( 3600 PWs) bands (ev): -24.0119 -24.0119 -24.0119 -24.0119 -8.7656 -8.7656 -8.7462 -8.7462 -7.9597 -7.9597 -7.8844 -7.8844 -7.8774 -7.8774 -7.8654 -7.8654 -5.9277 -5.9277 1.6340 1.6340 2.2096 2.2096 2.5130 2.5130 6.2365 6.2365 6.5585 6.5585 7.0853 7.0853 7.1148 7.1148 k = 0.4946 0.2855 0.2219 ( 3606 PWs) bands (ev): -24.0119 -24.0119 -24.0119 -24.0119 -8.7657 -8.7657 -8.7463 -8.7463 -7.9603 -7.9603 -7.8858 -7.8858 -7.8768 -7.8768 -7.8639 -7.8639 -5.9275 -5.9275 1.6344 1.6344 2.2094 2.2094 2.5124 2.5124 6.2398 6.2398 6.5484 6.5484 7.0900 7.0900 7.1201 7.1201 k = 0.4891 0.2824 0.2396 ( 3616 PWs) bands (ev): -24.0119 -24.0119 -24.0119 -24.0119 -8.7662 -8.7662 -8.7464 -8.7464 -7.9621 -7.9621 -7.8893 -7.8893 -7.8748 -7.8748 -7.8604 -7.8604 -5.9270 -5.9270 1.6354 1.6354 2.2090 2.2090 2.5105 2.5105 6.2494 6.2494 6.5201 6.5201 7.0997 7.0997 7.1380 7.1380 k = 0.4837 0.2793 0.2574 ( 3614 PWs) bands (ev): -24.0119 -24.0119 -24.0119 -24.0119 -8.7668 -8.7668 -8.7466 -8.7466 -7.9649 -7.9649 -7.8936 -7.8936 -7.8717 -7.8717 -7.8559 -7.8559 -5.9262 -5.9262 1.6371 1.6371 2.2083 2.2083 2.5074 2.5074 6.2653 6.2653 6.4783 6.4783 7.1102 7.1102 7.1677 7.1677 k = 0.4783 0.2761 0.2751 ( 3620 PWs) bands (ev): -24.0119 -24.0119 -24.0119 -24.0119 -8.7678 -8.7678 -8.7468 -8.7468 -7.9684 -7.9684 -7.8983 -7.8983 -7.8677 -7.8677 -7.8511 -7.8511 -5.9251 -5.9251 1.6394 1.6394 2.2073 2.2073 2.5034 2.5034 6.2871 6.2871 6.4278 6.4278 7.1221 7.1221 7.2031 7.2031 k = 0.4728 0.2730 0.2929 ( 3623 PWs) bands (ev): -24.0119 -24.0119 -24.0119 -24.0119 -8.7689 -8.7689 -8.7471 -8.7471 -7.9724 -7.9724 -7.9031 -7.9031 -7.8631 -7.8631 -7.8461 -7.8461 -5.9237 -5.9237 1.6422 1.6422 2.2060 2.2060 2.4985 2.4985 6.3136 6.3136 6.3729 6.3729 7.1364 7.1364 7.2387 7.2387 k = 0.4674 0.2698 0.3106 ( 3625 PWs) bands (ev): -24.0120 -24.0120 -24.0118 -24.0118 -8.7703 -8.7703 -8.7476 -8.7476 -7.9768 -7.9768 -7.9078 -7.9078 -7.8580 -7.8580 -7.8411 -7.8411 -5.9221 -5.9221 1.6455 1.6455 2.2043 2.2043 2.4931 2.4931 6.3091 6.3091 6.3514 6.3514 7.1534 7.1534 7.2707 7.2707 k = 0.4620 0.2667 0.3284 ( 3625 PWs) bands (ev): -24.0120 -24.0120 -24.0118 -24.0118 -8.7718 -8.7718 -8.7481 -8.7481 -7.9814 -7.9814 -7.9125 -7.9125 -7.8526 -7.8526 -7.8360 -7.8360 -5.9201 -5.9201 1.6491 1.6491 2.2022 2.2022 2.4875 2.4875 6.2513 6.2513 6.3865 6.3865 7.1732 7.1732 7.2968 7.2968 k = 0.4565 0.2636 0.3461 ( 3625 PWs) bands (ev): -24.0120 -24.0120 -24.0117 -24.0117 -8.7735 -8.7735 -8.7487 -8.7487 -7.9860 -7.9860 -7.9172 -7.9172 -7.8471 -7.8471 -7.8311 -7.8311 -5.9180 -5.9180 1.6528 1.6528 2.1997 2.1997 2.4819 2.4819 6.1918 6.1918 6.4270 6.4270 7.1958 7.1958 7.3157 7.3157 k = 0.4511 0.2604 0.3639 ( 3627 PWs) bands (ev): -24.0121 -24.0121 -24.0117 -24.0117 -8.7753 -8.7753 -8.7493 -8.7493 -7.9906 -7.9906 -7.9217 -7.9217 -7.8415 -7.8415 -7.8263 -7.8263 -5.9157 -5.9157 1.6566 1.6566 2.1970 2.1970 2.4766 2.4766 6.1330 6.1330 6.4703 6.4703 7.2212 7.2212 7.3275 7.3275 k = 0.4457 0.2573 0.3816 ( 3627 PWs) bands (ev): -24.0121 -24.0121 -24.0116 -24.0116 -8.7772 -8.7772 -8.7501 -8.7501 -7.9950 -7.9950 -7.9260 -7.9260 -7.8359 -7.8359 -7.8216 -7.8216 -5.9132 -5.9132 1.6602 1.6602 2.1939 2.1939 2.4717 2.4717 6.0756 6.0756 6.5149 6.5149 7.2494 7.2494 7.3332 7.3332 k = 0.4402 0.2542 0.3994 ( 3629 PWs) bands (ev): -24.0122 -24.0122 -24.0115 -24.0115 -8.7791 -8.7791 -8.7510 -8.7510 -7.9993 -7.9993 -7.9302 -7.9302 -7.8304 -7.8304 -7.8171 -7.8171 -5.9106 -5.9106 1.6634 1.6634 2.1908 2.1908 2.4676 2.4676 6.0201 6.0201 6.5593 6.5593 7.2799 7.2799 7.3354 7.3354 k = 0.4348 0.2510 0.4171 ( 3625 PWs) bands (ev): -24.0123 -24.0123 -24.0114 -24.0114 -8.7811 -8.7811 -8.7519 -8.7519 -8.0034 -8.0034 -7.9342 -7.9342 -7.8250 -7.8250 -7.8127 -7.8127 -5.9079 -5.9079 1.6661 1.6661 2.1876 2.1876 2.4644 2.4644 5.9669 5.9669 6.6014 6.6014 7.3107 7.3107 7.3386 7.3386 k = 0.4293 0.2479 0.4349 ( 3615 PWs) bands (ev): -24.0124 -24.0124 -24.0113 -24.0113 -8.7830 -8.7830 -8.7528 -8.7528 -8.0072 -8.0072 -7.9380 -7.9380 -7.8199 -7.8199 -7.8085 -7.8085 -5.9052 -5.9052 1.6681 1.6681 2.1847 2.1847 2.4621 2.4621 5.9162 5.9162 6.6392 6.6392 7.3293 7.3293 7.3584 7.3584 k = 0.4239 0.2447 0.4526 ( 3615 PWs) bands (ev): -24.0125 -24.0125 -24.0111 -24.0111 -8.7849 -8.7849 -8.7539 -8.7539 -8.0107 -8.0107 -7.9417 -7.9417 -7.8151 -7.8151 -7.8045 -7.8045 -5.9025 -5.9025 1.6692 1.6692 2.1823 2.1823 2.4608 2.4608 5.8684 5.8684 6.6703 6.6703 7.3384 7.3384 7.3950 7.3950 k = 0.4185 0.2416 0.4704 ( 3609 PWs) bands (ev): -24.0126 -24.0126 -24.0109 -24.0109 -8.7868 -8.7868 -8.7549 -8.7549 -8.0139 -8.0139 -7.9452 -7.9452 -7.8107 -7.8107 -7.8005 -7.8005 -5.8998 -5.8998 1.6692 1.6692 2.1805 2.1805 2.4605 2.4605 5.8235 5.8235 6.6928 6.6928 7.3524 7.3524 7.4363 7.4363 k = 0.4130 0.2385 0.4881 ( 3607 PWs) bands (ev): -24.0128 -24.0128 -24.0108 -24.0108 -8.7885 -8.7885 -8.7560 -8.7560 -8.0168 -8.0168 -7.9484 -7.9484 -7.8067 -7.8067 -7.7967 -7.7967 -5.8972 -5.8972 1.6681 1.6681 2.1795 2.1795 2.4611 2.4611 5.7817 5.7817 6.7058 6.7058 7.3742 7.3742 7.4806 7.4806 k = 0.4076 0.2353 0.5059 ( 3604 PWs) bands (ev): -24.0130 -24.0130 -24.0106 -24.0106 -8.7901 -8.7901 -8.7571 -8.7571 -8.0193 -8.0193 -7.9515 -7.9515 -7.8032 -7.8032 -7.7929 -7.7929 -5.8948 -5.8948 1.6658 1.6658 2.1795 2.1795 2.4625 2.4625 5.7432 5.7432 6.7096 6.7096 7.4036 7.4036 7.5274 7.5274 k = 0.4022 0.2322 0.5236 ( 3604 PWs) bands (ev): -24.0132 -24.0132 -24.0104 -24.0104 -8.7916 -8.7916 -8.7583 -8.7583 -8.0215 -8.0215 -7.9544 -7.9544 -7.8003 -7.8003 -7.7891 -7.7891 -5.8925 -5.8925 1.6622 1.6622 2.1805 2.1805 2.4647 2.4647 5.7081 5.7081 6.7055 6.7055 7.4390 7.4390 7.5766 7.5766 k = 0.3967 0.2291 0.5414 ( 3606 PWs) bands (ev): -24.0134 -24.0134 -24.0101 -24.0101 -8.7929 -8.7929 -8.7594 -8.7594 -8.0234 -8.0234 -7.9570 -7.9570 -7.7979 -7.7979 -7.7854 -7.7854 -5.8904 -5.8904 1.6575 1.6575 2.1825 2.1825 2.4675 2.4675 5.6764 5.6764 6.6956 6.6956 7.4779 7.4779 7.6279 7.6279 k = 0.3913 0.2259 0.5591 ( 3602 PWs) bands (ev): -24.0136 -24.0136 -24.0099 -24.0099 -8.7940 -8.7940 -8.7605 -8.7605 -8.0249 -8.0249 -7.9595 -7.9595 -7.7961 -7.7961 -7.7817 -7.7817 -5.8886 -5.8886 1.6518 1.6518 2.1855 2.1855 2.4709 2.4709 5.6482 5.6482 6.6818 6.6818 7.5172 7.5172 7.6810 7.6810 k = 0.3859 0.2228 0.5769 ( 3604 PWs) bands (ev): -24.0139 -24.0139 -24.0096 -24.0096 -8.7949 -8.7949 -8.7616 -8.7616 -8.0260 -8.0260 -7.9617 -7.9617 -7.7948 -7.7948 -7.7782 -7.7782 -5.8871 -5.8871 1.6451 1.6451 2.1893 2.1893 2.4748 2.4748 5.6236 5.6236 6.6660 6.6660 7.5542 7.5542 7.7357 7.7357 k = 0.3804 0.2196 0.5946 ( 3600 PWs) bands (ev): -24.0142 -24.0142 -24.0093 -24.0093 -8.7956 -8.7956 -8.7627 -8.7627 -8.0268 -8.0268 -7.9637 -7.9637 -7.7940 -7.7940 -7.7749 -7.7749 -5.8860 -5.8860 1.6377 1.6377 2.1938 2.1938 2.4791 2.4791 5.6027 5.6027 6.6498 6.6498 7.5862 7.5862 7.7912 7.7912 k = 0.3750 0.2165 0.6124 ( 3620 PWs) bands (ev): -24.0145 -24.0145 -24.0090 -24.0090 -8.7960 -8.7960 -8.7637 -8.7637 -8.0272 -8.0272 -7.9655 -7.9655 -7.7937 -7.7937 -7.7717 -7.7717 -5.8852 -5.8852 1.6298 1.6298 2.1987 2.1987 2.4837 2.4837 5.5853 5.5853 6.6344 6.6344 7.6109 7.6109 7.8429 7.8429 k = 0.6250-0.0722 0.4082 ( 3620 PWs) bands (ev): -24.0145 -24.0145 -24.0090 -24.0090 -8.7960 -8.7960 -8.7637 -8.7637 -8.0272 -8.0272 -7.9655 -7.9655 -7.7937 -7.7937 -7.7717 -7.7717 -5.8852 -5.8852 1.6298 1.6298 2.1987 2.1987 2.4837 2.4837 5.5853 5.5853 6.6344 6.6344 7.6109 7.6109 7.8429 7.8429 k = 0.6161-0.0876 0.4082 ( 3602 PWs) bands (ev): -24.0150 -24.0150 -24.0084 -24.0084 -8.7965 -8.7965 -8.7652 -8.7652 -8.0275 -8.0275 -7.9682 -7.9682 -7.7935 -7.7935 -7.7667 -7.7667 -5.8844 -5.8844 1.6163 1.6163 2.2073 2.2073 2.4915 2.4915 5.5606 5.5606 6.6096 6.6096 7.6460 7.6460 7.8811 7.8811 k = 0.6071-0.1031 0.4082 ( 3598 PWs) bands (ev): -24.0155 -24.0155 -24.0079 -24.0079 -8.7968 -8.7968 -8.7668 -8.7668 -8.0275 -8.0275 -7.9710 -7.9710 -7.7934 -7.7934 -7.7620 -7.7620 -5.8837 -5.8837 1.6023 1.6023 2.2161 2.2161 2.4999 2.4999 5.5376 5.5376 6.5838 6.5838 7.6838 7.6838 7.8655 7.8655 k = 0.5982-0.1186 0.4082 ( 3598 PWs) bands (ev): -24.0160 -24.0160 -24.0075 -24.0075 -8.7970 -8.7970 -8.7684 -8.7684 -8.0272 -8.0272 -7.9736 -7.9736 -7.7932 -7.7932 -7.7575 -7.7575 -5.8833 -5.8833 1.5883 1.5883 2.2248 2.2248 2.5086 2.5086 5.5163 5.5163 6.5577 6.5577 7.7240 7.7240 7.8511 7.8511 k = 0.5893-0.1340 0.4082 ( 3602 PWs) bands (ev): -24.0164 -24.0164 -24.0070 -24.0070 -8.7970 -8.7970 -8.7700 -8.7700 -8.0268 -8.0268 -7.9763 -7.9763 -7.7931 -7.7931 -7.7534 -7.7534 -5.8830 -5.8830 1.5745 1.5745 2.2332 2.2332 2.5175 2.5175 5.4969 5.4969 6.5317 6.5317 7.7663 7.7663 7.8380 7.8380 k = 0.5804-0.1495 0.4082 ( 3596 PWs) bands (ev): -24.0168 -24.0168 -24.0066 -24.0066 -8.7969 -8.7969 -8.7716 -8.7716 -8.0261 -8.0261 -7.9789 -7.9789 -7.7930 -7.7930 -7.7496 -7.7496 -5.8828 -5.8828 1.5612 1.5612 2.2411 2.2411 2.5264 2.5264 5.4792 5.4792 6.5064 6.5064 7.8101 7.8101 7.8262 7.8262 k = 0.5714-0.1650 0.4082 ( 3596 PWs) bands (ev): -24.0171 -24.0171 -24.0063 -24.0063 -8.7966 -8.7966 -8.7733 -8.7733 -8.0252 -8.0252 -7.9814 -7.9814 -7.7928 -7.7928 -7.7462 -7.7462 -5.8827 -5.8827 1.5487 1.5487 2.2483 2.2483 2.5352 2.5352 5.4634 5.4634 6.4823 6.4823 7.8156 7.8156 7.8549 7.8549 k = 0.5625-0.1804 0.4082 ( 3612 PWs) bands (ev): -24.0174 -24.0174 -24.0060 -24.0060 -8.7963 -8.7963 -8.7749 -8.7749 -8.0242 -8.0242 -7.9839 -7.9839 -7.7927 -7.7927 -7.7431 -7.7431 -5.8827 -5.8827 1.5371 1.5371 2.2548 2.2548 2.5437 2.5437 5.4494 5.4494 6.4599 6.4599 7.8064 7.8064 7.9000 7.9000 k = 0.5536-0.1959 0.4082 ( 3596 PWs) bands (ev): -24.0177 -24.0177 -24.0057 -24.0057 -8.7957 -8.7957 -8.7765 -8.7765 -8.0231 -8.0231 -7.9862 -7.9862 -7.7926 -7.7926 -7.7404 -7.7404 -5.8828 -5.8828 1.5267 1.5267 2.2604 2.2604 2.5516 2.5516 5.4373 5.4373 6.4396 6.4396 7.7984 7.7984 7.9443 7.9443 k = 0.5446-0.2114 0.4082 ( 3600 PWs) bands (ev): -24.0179 -24.0179 -24.0055 -24.0055 -8.7951 -8.7951 -8.7780 -8.7780 -8.0219 -8.0219 -7.9884 -7.9884 -7.7925 -7.7925 -7.7381 -7.7381 -5.8828 -5.8828 1.5177 1.5177 2.2652 2.2652 2.5588 2.5588 5.4271 5.4271 6.4217 6.4217 7.7916 7.7916 7.9867 7.9867 k = 0.5357-0.2268 0.4082 ( 3604 PWs) bands (ev): -24.0181 -24.0181 -24.0053 -24.0053 -8.7945 -8.7945 -8.7795 -8.7795 -8.0207 -8.0207 -7.9904 -7.9904 -7.7924 -7.7924 -7.7362 -7.7362 -5.8829 -5.8829 1.5101 1.5101 2.2692 2.2692 2.5649 2.5649 5.4187 5.4187 6.4066 6.4066 7.7861 7.7861 8.0257 8.0257 k = 0.5268-0.2423 0.4082 ( 3588 PWs) bands (ev): -24.0183 -24.0183 -24.0051 -24.0051 -8.7938 -8.7938 -8.7807 -8.7807 -8.0196 -8.0196 -7.9921 -7.9921 -7.7923 -7.7923 -7.7347 -7.7347 -5.8830 -5.8830 1.5041 1.5041 2.2722 2.2722 2.5699 2.5699 5.4122 5.4122 6.3946 6.3946 7.7819 7.7819 8.0594 8.0594 k = 0.5179-0.2577 0.4082 ( 3580 PWs) bands (ev): -24.0183 -24.0183 -24.0050 -24.0050 -8.7931 -8.7931 -8.7818 -8.7818 -8.0187 -8.0187 -7.9935 -7.9935 -7.7923 -7.7923 -7.7336 -7.7336 -5.8830 -5.8830 1.4997 1.4997 2.2744 2.2744 2.5736 2.5736 5.4075 5.4075 6.3859 6.3859 7.7788 7.7788 8.0857 8.0857 k = 0.5089-0.2732 0.4082 ( 3572 PWs) bands (ev): -24.0184 -24.0184 -24.0049 -24.0049 -8.7927 -8.7927 -8.7825 -8.7825 -8.0181 -8.0181 -7.9943 -7.9943 -7.7922 -7.7922 -7.7330 -7.7330 -5.8831 -5.8831 1.4971 1.4971 2.2757 2.2757 2.5758 2.5758 5.4047 5.4047 6.3806 6.3806 7.7770 7.7770 8.1026 8.1026 k = 0.5000-0.2887 0.4082 ( 3572 PWs) bands (ev): -24.0184 -24.0184 -24.0049 -24.0049 -8.7925 -8.7925 -8.7827 -8.7827 -8.0179 -8.0179 -7.9946 -7.9946 -7.7922 -7.7922 -7.7327 -7.7327 -5.8831 -5.8831 1.4962 1.4962 2.2761 2.2761 2.5766 2.5766 5.4038 5.4038 6.3788 6.3788 7.7764 7.7764 8.1084 8.1084 Writing output data file Rb2Te.save init_run : 4.22s CPU 13.52s WALL ( 1 calls) electrons : 226.54s CPU 231.29s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.38s CPU 1.38s WALL ( 1 calls) Called by electrons: c_bands : 226.52s CPU 230.93s WALL ( 1 calls) v_of_rho : 0.15s CPU 0.90s WALL ( 1 calls) v_h : 0.01s CPU 0.02s WALL ( 1 calls) v_xc : 0.13s CPU 0.59s WALL ( 1 calls) newd : 0.50s CPU 0.56s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.06s WALL ( 255 calls) cegterg : 211.42s CPU 213.27s WALL ( 599 calls) Called by sum_band: Called by *egterg: h_psi : 108.22s CPU 113.41s WALL ( 10185 calls) s_psi : 10.37s CPU 10.88s WALL ( 10185 calls) g_psi : 0.20s CPU 0.28s WALL ( 9331 calls) cdiaghg : 66.00s CPU 64.16s WALL ( 9586 calls) cegterg:over : 16.75s CPU 14.35s WALL ( 9331 calls) cegterg:upda : 1.57s CPU 3.82s WALL ( 9331 calls) cegterg:last : 1.68s CPU 2.20s WALL ( 1368 calls) Called by h_psi: h_psi:vloc : 88.59s CPU 93.12s WALL ( 10185 calls) h_psi:vnl : 19.55s CPU 20.02s WALL ( 10185 calls) add_vuspsi : 5.52s CPU 8.24s WALL ( 10185 calls) General routines calbec : 14.00s CPU 11.69s WALL ( 10185 calls) fft : 0.16s CPU 0.93s WALL ( 19 calls) ffts : 0.02s CPU 0.02s WALL ( 4 calls) fftw : 83.22s CPU 86.20s WALL ( 573032 calls) interpolate : 0.05s CPU 0.06s WALL ( 4 calls) davcio : 0.02s CPU 0.55s WALL ( 510 calls) Parallel routines fft_scatter : 52.03s CPU 53.91s WALL ( 573055 calls) PWSCF : 4m18.76s CPU 5m18.58s WALL This run was terminated on: 16:49:10 19Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=