Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:22:48 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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: ./SexBr3Nx2.save/ file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 59 37 10 2600 1272 184 Max 60 38 11 2607 1300 189 Sum 4315 2713 745 187541 92769 13371 bravais-lattice index = 14 lattice parameter (alat) = 13.9771 a.u. unit-cell volume = 1930.7746 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 58.00 number of Kohn-Sham states= 70 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 321.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.977050 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Se 6.00 78.96000 Se( 1.00) Br 7.00 79.90400 Br( 1.00) N 5.00 14.00670 N( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 209 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0047847 k( 2) = ( 0.0161290 -0.0093121 0.0131693), wk = 0.0047847 k( 3) = ( 0.0322581 -0.0186242 0.0263386), wk = 0.0047847 k( 4) = ( 0.0483871 -0.0279363 0.0395079), wk = 0.0047847 k( 5) = ( 0.0645161 -0.0372484 0.0526772), wk = 0.0047847 k( 6) = ( 0.0806452 -0.0465605 0.0658465), wk = 0.0047847 k( 7) = ( 0.0967742 -0.0558726 0.0790158), wk = 0.0047847 k( 8) = ( 0.1129032 -0.0651847 0.0921851), wk = 0.0047847 k( 9) = ( 0.1290323 -0.0744968 0.1053544), wk = 0.0047847 k( 10) = ( 0.1451613 -0.0838089 0.1185237), wk = 0.0047847 k( 11) = ( 0.1612903 -0.0931210 0.1316930), wk = 0.0047847 k( 12) = ( 0.1774194 -0.1024331 0.1448623), wk = 0.0047847 k( 13) = ( 0.1935484 -0.1117452 0.1580316), wk = 0.0047847 k( 14) = ( 0.2096774 -0.1210573 0.1712009), wk = 0.0047847 k( 15) = ( 0.2258064 -0.1303694 0.1843702), wk = 0.0047847 k( 16) = ( 0.2419355 -0.1396815 0.1975395), wk = 0.0047847 k( 17) = ( 0.2580645 -0.1489936 0.2107088), wk = 0.0047847 k( 18) = ( 0.2741936 -0.1583057 0.2238781), wk = 0.0047847 k( 19) = ( 0.2903226 -0.1676178 0.2370474), wk = 0.0047847 k( 20) = ( 0.3064516 -0.1769299 0.2502167), wk = 0.0047847 k( 21) = ( 0.3225807 -0.1862420 0.2633860), wk = 0.0047847 k( 22) = ( 0.3387097 -0.1955541 0.2765553), wk = 0.0047847 k( 23) = ( 0.3548387 -0.2048662 0.2897246), wk = 0.0047847 k( 24) = ( 0.3709677 -0.2141783 0.3028939), wk = 0.0047847 k( 25) = ( 0.3870968 -0.2234904 0.3160632), wk = 0.0047847 k( 26) = ( 0.4032258 -0.2328025 0.3292325), wk = 0.0047847 k( 27) = ( 0.4193548 -0.2421146 0.3424018), wk = 0.0047847 k( 28) = ( 0.4354839 -0.2514267 0.3555711), wk = 0.0047847 k( 29) = ( 0.4516129 -0.2607388 0.3687404), wk = 0.0047847 k( 30) = ( 0.4677419 -0.2700509 0.3819097), wk = 0.0047847 k( 31) = ( 0.4838710 -0.2793630 0.3950790), wk = 0.0047847 k( 32) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0047847 k( 33) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0047847 k( 34) = ( 0.5000000 -0.2706329 0.4210060), wk = 0.0047847 k( 35) = ( 0.5000000 -0.2525907 0.4337638), wk = 0.0047847 k( 36) = ( 0.5000000 -0.2345485 0.4465216), wk = 0.0047847 k( 37) = ( 0.5000000 -0.2165064 0.4592793), wk = 0.0047847 k( 38) = ( 0.5000000 -0.1984642 0.4720371), wk = 0.0047847 k( 39) = ( 0.5000000 -0.1804220 0.4847948), wk = 0.0047847 k( 40) = ( 0.5000000 -0.1623798 0.4975526), wk = 0.0047847 k( 41) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0047847 k( 42) = ( 0.5000000 -0.1262954 0.5230681), wk = 0.0047847 k( 43) = ( 0.5000000 -0.1082532 0.5358259), wk = 0.0047847 k( 44) = ( 0.5000000 -0.0902110 0.5485836), wk = 0.0047847 k( 45) = ( 0.5000000 -0.0721688 0.5613414), wk = 0.0047847 k( 46) = ( 0.5000000 -0.0541266 0.5740992), wk = 0.0047847 k( 47) = ( 0.5000000 -0.0360844 0.5868569), wk = 0.0047847 k( 48) = ( 0.5000000 -0.0180422 0.5996147), wk = 0.0047847 k( 49) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0047847 k( 50) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0047847 k( 51) = ( 0.4886364 0.0196824 0.6123724), wk = 0.0047847 k( 52) = ( 0.4772727 0.0393648 0.6123724), wk = 0.0047847 k( 53) = ( 0.4659091 0.0590472 0.6123724), wk = 0.0047847 k( 54) = ( 0.4545455 0.0787296 0.6123724), wk = 0.0047847 k( 55) = ( 0.4431818 0.0984120 0.6123724), wk = 0.0047847 k( 56) = ( 0.4318182 0.1180944 0.6123724), wk = 0.0047847 k( 57) = ( 0.4204545 0.1377768 0.6123724), wk = 0.0047847 k( 58) = ( 0.4090909 0.1574592 0.6123724), wk = 0.0047847 k( 59) = ( 0.3977273 0.1771416 0.6123724), wk = 0.0047847 k( 60) = ( 0.3863636 0.1968239 0.6123724), wk = 0.0047847 k( 61) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0047847 k( 62) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0047847 k( 63) = ( 0.3632812 0.2097405 0.5932358), wk = 0.0047847 k( 64) = ( 0.3515625 0.2029747 0.5740992), wk = 0.0047847 k( 65) = ( 0.3398438 0.1962089 0.5549625), wk = 0.0047847 k( 66) = ( 0.3281250 0.1894431 0.5358259), wk = 0.0047847 k( 67) = ( 0.3164062 0.1826772 0.5166892), wk = 0.0047847 k( 68) = ( 0.3046875 0.1759114 0.4975526), wk = 0.0047847 k( 69) = ( 0.2929688 0.1691456 0.4784160), wk = 0.0047847 k( 70) = ( 0.2812500 0.1623798 0.4592793), wk = 0.0047847 k( 71) = ( 0.2695312 0.1556139 0.4401427), wk = 0.0047847 k( 72) = ( 0.2578125 0.1488481 0.4210060), wk = 0.0047847 k( 73) = ( 0.2460938 0.1420823 0.4018694), wk = 0.0047847 k( 74) = ( 0.2343750 0.1353165 0.3827328), wk = 0.0047847 k( 75) = ( 0.2226562 0.1285506 0.3635961), wk = 0.0047847 k( 76) = ( 0.2109375 0.1217848 0.3444595), wk = 0.0047847 k( 77) = ( 0.1992188 0.1150190 0.3253229), wk = 0.0047847 k( 78) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0047847 k( 79) = ( 0.1757812 0.1014874 0.2870496), wk = 0.0047847 k( 80) = ( 0.1640625 0.0947215 0.2679129), wk = 0.0047847 k( 81) = ( 0.1523438 0.0879557 0.2487763), wk = 0.0047847 k( 82) = ( 0.1406250 0.0811899 0.2296397), wk = 0.0047847 k( 83) = ( 0.1289062 0.0744241 0.2105030), wk = 0.0047847 k( 84) = ( 0.1171875 0.0676582 0.1913664), wk = 0.0047847 k( 85) = ( 0.1054688 0.0608924 0.1722297), wk = 0.0047847 k( 86) = ( 0.0937500 0.0541266 0.1530931), wk = 0.0047847 k( 87) = ( 0.0820312 0.0473608 0.1339565), wk = 0.0047847 k( 88) = ( 0.0703125 0.0405949 0.1148198), wk = 0.0047847 k( 89) = ( 0.0585938 0.0338291 0.0956832), wk = 0.0047847 k( 90) = ( 0.0468750 0.0270633 0.0765466), wk = 0.0047847 k( 91) = ( 0.0351562 0.0202975 0.0574099), wk = 0.0047847 k( 92) = ( 0.0234375 0.0135316 0.0382733), wk = 0.0047847 k( 93) = ( 0.0117188 0.0067658 0.0191366), wk = 0.0047847 k( 94) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0047847 k( 95) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0047847 k( 96) = ( 0.0185185 0.0106917 0.0075602), wk = 0.0047847 k( 97) = ( 0.0370370 0.0213833 0.0151203), wk = 0.0047847 k( 98) = ( 0.0555556 0.0320750 0.0226805), wk = 0.0047847 k( 99) = ( 0.0740741 0.0427667 0.0302406), wk = 0.0047847 k( 100) = ( 0.0925926 0.0534584 0.0378008), wk = 0.0047847 k( 101) = ( 0.1111111 0.0641500 0.0453609), wk = 0.0047847 k( 102) = ( 0.1296296 0.0748417 0.0529211), wk = 0.0047847 k( 103) = ( 0.1481482 0.0855334 0.0604812), wk = 0.0047847 k( 104) = ( 0.1666667 0.0962250 0.0680414), wk = 0.0047847 k( 105) = ( 0.1851852 0.1069167 0.0756015), wk = 0.0047847 k( 106) = ( 0.2037037 0.1176084 0.0831617), wk = 0.0047847 k( 107) = ( 0.2222222 0.1283001 0.0907218), wk = 0.0047847 k( 108) = ( 0.2407407 0.1389917 0.0982820), wk = 0.0047847 k( 109) = ( 0.2592593 0.1496834 0.1058421), wk = 0.0047847 k( 110) = ( 0.2777778 0.1603751 0.1134023), wk = 0.0047847 k( 111) = ( 0.2962963 0.1710667 0.1209625), wk = 0.0047847 k( 112) = ( 0.3148148 0.1817584 0.1285226), wk = 0.0047847 k( 113) = ( 0.3333333 0.1924501 0.1360828), wk = 0.0047847 k( 114) = ( 0.3518519 0.2031418 0.1436429), wk = 0.0047847 k( 115) = ( 0.3703704 0.2138334 0.1512031), wk = 0.0047847 k( 116) = ( 0.3888889 0.2245251 0.1587632), wk = 0.0047847 k( 117) = ( 0.4074074 0.2352168 0.1663234), wk = 0.0047847 k( 118) = ( 0.4259259 0.2459085 0.1738835), wk = 0.0047847 k( 119) = ( 0.4444444 0.2566001 0.1814437), wk = 0.0047847 k( 120) = ( 0.4629630 0.2672918 0.1890038), wk = 0.0047847 k( 121) = ( 0.4814815 0.2779835 0.1965640), wk = 0.0047847 k( 122) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0047847 k( 123) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0047847 k( 124) = ( 0.5065789 0.2696834 0.2148675), wk = 0.0047847 k( 125) = ( 0.5131579 0.2506916 0.2256109), wk = 0.0047847 k( 126) = ( 0.5197368 0.2316998 0.2363543), wk = 0.0047847 k( 127) = ( 0.5263158 0.2127080 0.2470977), wk = 0.0047847 k( 128) = ( 0.5328947 0.1937162 0.2578410), wk = 0.0047847 k( 129) = ( 0.5394737 0.1747244 0.2685844), wk = 0.0047847 k( 130) = ( 0.5460526 0.1557326 0.2793278), wk = 0.0047847 k( 131) = ( 0.5526316 0.1367409 0.2900712), wk = 0.0047847 k( 132) = ( 0.5592105 0.1177491 0.3008145), wk = 0.0047847 k( 133) = ( 0.5657895 0.0987573 0.3115579), wk = 0.0047847 k( 134) = ( 0.5723684 0.0797655 0.3223013), wk = 0.0047847 k( 135) = ( 0.5789474 0.0607737 0.3330447), wk = 0.0047847 k( 136) = ( 0.5855263 0.0417819 0.3437880), wk = 0.0047847 k( 137) = ( 0.5921053 0.0227901 0.3545314), wk = 0.0047847 k( 138) = ( 0.5986842 0.0037984 0.3652748), wk = 0.0047847 k( 139) = ( 0.6052632 -0.0151934 0.3760182), wk = 0.0047847 k( 140) = ( 0.6118421 -0.0341852 0.3867615), wk = 0.0047847 k( 141) = ( 0.6184211 -0.0531770 0.3975049), wk = 0.0047847 k( 142) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0047847 k( 143) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0047847 k( 144) = ( 0.6136364 -0.0656080 0.4268050), wk = 0.0047847 k( 145) = ( 0.6022727 -0.0590472 0.4453618), wk = 0.0047847 k( 146) = ( 0.5909091 -0.0524864 0.4639185), wk = 0.0047847 k( 147) = ( 0.5795455 -0.0459256 0.4824753), wk = 0.0047847 k( 148) = ( 0.5681818 -0.0393648 0.5010320), wk = 0.0047847 k( 149) = ( 0.5568182 -0.0328040 0.5195887), wk = 0.0047847 k( 150) = ( 0.5454545 -0.0262432 0.5381455), wk = 0.0047847 k( 151) = ( 0.5340909 -0.0196824 0.5567022), wk = 0.0047847 k( 152) = ( 0.5227273 -0.0131216 0.5752590), wk = 0.0047847 k( 153) = ( 0.5113636 -0.0065608 0.5938157), wk = 0.0047847 k( 154) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0047847 k( 155) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0047847 k( 156) = ( 0.5000000 0.0131216 0.5938157), wk = 0.0047847 k( 157) = ( 0.5000000 0.0262432 0.5752590), wk = 0.0047847 k( 158) = ( 0.5000000 0.0393648 0.5567022), wk = 0.0047847 k( 159) = ( 0.5000000 0.0524864 0.5381455), wk = 0.0047847 k( 160) = ( 0.5000000 0.0656080 0.5195887), wk = 0.0047847 k( 161) = ( 0.5000000 0.0787296 0.5010320), wk = 0.0047847 k( 162) = ( 0.5000000 0.0918512 0.4824753), wk = 0.0047847 k( 163) = ( 0.5000000 0.1049728 0.4639185), wk = 0.0047847 k( 164) = ( 0.5000000 0.1180944 0.4453618), wk = 0.0047847 k( 165) = ( 0.5000000 0.1312160 0.4268050), wk = 0.0047847 k( 166) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0047847 k( 167) = ( 0.5000000 0.1574592 0.3896915), wk = 0.0047847 k( 168) = ( 0.5000000 0.1705808 0.3711348), wk = 0.0047847 k( 169) = ( 0.5000000 0.1837024 0.3525781), wk = 0.0047847 k( 170) = ( 0.5000000 0.1968240 0.3340213), wk = 0.0047847 k( 171) = ( 0.5000000 0.2099456 0.3154646), wk = 0.0047847 k( 172) = ( 0.5000000 0.2230672 0.2969078), wk = 0.0047847 k( 173) = ( 0.5000000 0.2361887 0.2783511), wk = 0.0047847 k( 174) = ( 0.5000000 0.2493103 0.2597944), wk = 0.0047847 k( 175) = ( 0.5000000 0.2624319 0.2412376), wk = 0.0047847 k( 176) = ( 0.5000000 0.2755535 0.2226809), wk = 0.0047847 k( 177) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0047847 k( 178) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0047847 k( 179) = ( 0.4934211 0.2848768 0.2256109), wk = 0.0047847 k( 180) = ( 0.4868421 0.2810784 0.2470976), wk = 0.0047847 k( 181) = ( 0.4802632 0.2772801 0.2685844), wk = 0.0047847 k( 182) = ( 0.4736842 0.2734817 0.2900712), wk = 0.0047847 k( 183) = ( 0.4671053 0.2696833 0.3115579), wk = 0.0047847 k( 184) = ( 0.4605263 0.2658850 0.3330447), wk = 0.0047847 k( 185) = ( 0.4539474 0.2620866 0.3545314), wk = 0.0047847 k( 186) = ( 0.4473684 0.2582883 0.3760182), wk = 0.0047847 k( 187) = ( 0.4407895 0.2544899 0.3975049), wk = 0.0047847 k( 188) = ( 0.4342105 0.2506916 0.4189917), wk = 0.0047847 k( 189) = ( 0.4276316 0.2468932 0.4404784), wk = 0.0047847 k( 190) = ( 0.4210526 0.2430948 0.4619652), wk = 0.0047847 k( 191) = ( 0.4144737 0.2392965 0.4834519), wk = 0.0047847 k( 192) = ( 0.4078947 0.2354981 0.5049387), wk = 0.0047847 k( 193) = ( 0.4013158 0.2316998 0.5264254), wk = 0.0047847 k( 194) = ( 0.3947368 0.2279014 0.5479122), wk = 0.0047847 k( 195) = ( 0.3881579 0.2241031 0.5693989), wk = 0.0047847 k( 196) = ( 0.3815789 0.2203047 0.5908857), wk = 0.0047847 k( 197) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0047847 k( 198) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0047847 k( 199) = ( 0.6136364 -0.0918512 0.4082483), wk = 0.0047847 k( 200) = ( 0.6022727 -0.1115336 0.4082483), wk = 0.0047847 k( 201) = ( 0.5909091 -0.1312160 0.4082483), wk = 0.0047847 k( 202) = ( 0.5795455 -0.1508984 0.4082483), wk = 0.0047847 k( 203) = ( 0.5681818 -0.1705808 0.4082483), wk = 0.0047847 k( 204) = ( 0.5568182 -0.1902632 0.4082483), wk = 0.0047847 k( 205) = ( 0.5454545 -0.2099456 0.4082483), wk = 0.0047847 k( 206) = ( 0.5340909 -0.2296279 0.4082483), wk = 0.0047847 k( 207) = ( 0.5227273 -0.2493103 0.4082483), wk = 0.0047847 k( 208) = ( 0.5113636 -0.2689927 0.4082483), wk = 0.0047847 k( 209) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0047847 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0047847 k( 2) = ( 0.0161290 0.0000000 0.0161290), wk = 0.0047847 k( 3) = ( 0.0322581 0.0000000 0.0322581), wk = 0.0047847 k( 4) = ( 0.0483871 -0.0000000 0.0483871), wk = 0.0047847 k( 5) = ( 0.0645161 0.0000000 0.0645161), wk = 0.0047847 k( 6) = ( 0.0806452 -0.0000000 0.0806452), wk = 0.0047847 k( 7) = ( 0.0967742 -0.0000000 0.0967742), wk = 0.0047847 k( 8) = ( 0.1129032 0.0000000 0.1129032), wk = 0.0047847 k( 9) = ( 0.1290323 0.0000000 0.1290323), wk = 0.0047847 k( 10) = ( 0.1451613 0.0000000 0.1451613), wk = 0.0047847 k( 11) = ( 0.1612903 -0.0000000 0.1612903), wk = 0.0047847 k( 12) = ( 0.1774194 0.0000000 0.1774193), wk = 0.0047847 k( 13) = ( 0.1935484 -0.0000000 0.1935484), wk = 0.0047847 k( 14) = ( 0.2096774 0.0000000 0.2096774), wk = 0.0047847 k( 15) = ( 0.2258064 -0.0000000 0.2258064), wk = 0.0047847 k( 16) = ( 0.2419355 -0.0000000 0.2419355), wk = 0.0047847 k( 17) = ( 0.2580645 0.0000000 0.2580645), wk = 0.0047847 k( 18) = ( 0.2741936 0.0000000 0.2741936), wk = 0.0047847 k( 19) = ( 0.2903226 0.0000000 0.2903226), wk = 0.0047847 k( 20) = ( 0.3064516 -0.0000000 0.3064516), wk = 0.0047847 k( 21) = ( 0.3225807 0.0000000 0.3225807), wk = 0.0047847 k( 22) = ( 0.3387097 0.0000000 0.3387097), wk = 0.0047847 k( 23) = ( 0.3548387 0.0000000 0.3548387), wk = 0.0047847 k( 24) = ( 0.3709677 -0.0000000 0.3709677), wk = 0.0047847 k( 25) = ( 0.3870968 0.0000000 0.3870968), wk = 0.0047847 k( 26) = ( 0.4032258 -0.0000000 0.4032258), wk = 0.0047847 k( 27) = ( 0.4193548 0.0000000 0.4193548), wk = 0.0047847 k( 28) = ( 0.4354839 -0.0000000 0.4354839), wk = 0.0047847 k( 29) = ( 0.4516129 -0.0000000 0.4516129), wk = 0.0047847 k( 30) = ( 0.4677419 0.0000000 0.4677419), wk = 0.0047847 k( 31) = ( 0.4838710 0.0000000 0.4838710), wk = 0.0047847 k( 32) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0047847 k( 33) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0047847 k( 34) = ( 0.5000000 0.0156250 0.5156250), wk = 0.0047847 k( 35) = ( 0.5000000 0.0312500 0.5312500), wk = 0.0047847 k( 36) = ( 0.5000000 0.0468750 0.5468750), wk = 0.0047847 k( 37) = ( 0.5000000 0.0625000 0.5625000), wk = 0.0047847 k( 38) = ( 0.5000000 0.0781250 0.5781250), wk = 0.0047847 k( 39) = ( 0.5000000 0.0937500 0.5937500), wk = 0.0047847 k( 40) = ( 0.5000000 0.1093750 0.6093750), wk = 0.0047847 k( 41) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0047847 k( 42) = ( 0.5000000 0.1406250 0.6406250), wk = 0.0047847 k( 43) = ( 0.5000000 0.1562500 0.6562500), wk = 0.0047847 k( 44) = ( 0.5000000 0.1718750 0.6718750), wk = 0.0047847 k( 45) = ( 0.5000000 0.1875000 0.6875000), wk = 0.0047847 k( 46) = ( 0.5000000 0.2031250 0.7031250), wk = 0.0047847 k( 47) = ( 0.5000000 0.2187500 0.7187500), wk = 0.0047847 k( 48) = ( 0.5000000 0.2343750 0.7343750), wk = 0.0047847 k( 49) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0047847 k( 50) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0047847 k( 51) = ( 0.4886364 0.2613636 0.7500000), wk = 0.0047847 k( 52) = ( 0.4772727 0.2727273 0.7500000), wk = 0.0047847 k( 53) = ( 0.4659091 0.2840909 0.7500000), wk = 0.0047847 k( 54) = ( 0.4545455 0.2954545 0.7500000), wk = 0.0047847 k( 55) = ( 0.4431818 0.3068182 0.7500000), wk = 0.0047847 k( 56) = ( 0.4318182 0.3181818 0.7500000), wk = 0.0047847 k( 57) = ( 0.4204545 0.3295454 0.7500000), wk = 0.0047847 k( 58) = ( 0.4090909 0.3409091 0.7500000), wk = 0.0047847 k( 59) = ( 0.3977273 0.3522727 0.7500000), wk = 0.0047847 k( 60) = ( 0.3863636 0.3636364 0.7500000), wk = 0.0047847 k( 61) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0047847 k( 62) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0047847 k( 63) = ( 0.3632812 0.3632812 0.7265625), wk = 0.0047847 k( 64) = ( 0.3515625 0.3515625 0.7031250), wk = 0.0047847 k( 65) = ( 0.3398438 0.3398438 0.6796875), wk = 0.0047847 k( 66) = ( 0.3281250 0.3281250 0.6562500), wk = 0.0047847 k( 67) = ( 0.3164062 0.3164062 0.6328125), wk = 0.0047847 k( 68) = ( 0.3046875 0.3046875 0.6093750), wk = 0.0047847 k( 69) = ( 0.2929688 0.2929687 0.5859375), wk = 0.0047847 k( 70) = ( 0.2812500 0.2812500 0.5625000), wk = 0.0047847 k( 71) = ( 0.2695312 0.2695312 0.5390625), wk = 0.0047847 k( 72) = ( 0.2578125 0.2578125 0.5156250), wk = 0.0047847 k( 73) = ( 0.2460938 0.2460937 0.4921875), wk = 0.0047847 k( 74) = ( 0.2343750 0.2343750 0.4687500), wk = 0.0047847 k( 75) = ( 0.2226562 0.2226562 0.4453125), wk = 0.0047847 k( 76) = ( 0.2109375 0.2109375 0.4218750), wk = 0.0047847 k( 77) = ( 0.1992188 0.1992187 0.3984375), wk = 0.0047847 k( 78) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0047847 k( 79) = ( 0.1757812 0.1757812 0.3515625), wk = 0.0047847 k( 80) = ( 0.1640625 0.1640625 0.3281250), wk = 0.0047847 k( 81) = ( 0.1523438 0.1523437 0.3046875), wk = 0.0047847 k( 82) = ( 0.1406250 0.1406250 0.2812500), wk = 0.0047847 k( 83) = ( 0.1289062 0.1289062 0.2578125), wk = 0.0047847 k( 84) = ( 0.1171875 0.1171875 0.2343750), wk = 0.0047847 k( 85) = ( 0.1054688 0.1054687 0.2109375), wk = 0.0047847 k( 86) = ( 0.0937500 0.0937500 0.1875000), wk = 0.0047847 k( 87) = ( 0.0820312 0.0820312 0.1640625), wk = 0.0047847 k( 88) = ( 0.0703125 0.0703125 0.1406250), wk = 0.0047847 k( 89) = ( 0.0585938 0.0585937 0.1171875), wk = 0.0047847 k( 90) = ( 0.0468750 0.0468750 0.0937500), wk = 0.0047847 k( 91) = ( 0.0351562 0.0351562 0.0703125), wk = 0.0047847 k( 92) = ( 0.0234375 0.0234375 0.0468750), wk = 0.0047847 k( 93) = ( 0.0117188 0.0117187 0.0234375), wk = 0.0047847 k( 94) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0047847 k( 95) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0047847 k( 96) = ( 0.0185185 0.0185185 0.0185185), wk = 0.0047847 k( 97) = ( 0.0370370 0.0370370 0.0370370), wk = 0.0047847 k( 98) = ( 0.0555556 0.0555556 0.0555556), wk = 0.0047847 k( 99) = ( 0.0740741 0.0740741 0.0740741), wk = 0.0047847 k( 100) = ( 0.0925926 0.0925926 0.0925926), wk = 0.0047847 k( 101) = ( 0.1111111 0.1111111 0.1111111), wk = 0.0047847 k( 102) = ( 0.1296296 0.1296296 0.1296296), wk = 0.0047847 k( 103) = ( 0.1481482 0.1481482 0.1481482), wk = 0.0047847 k( 104) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0047847 k( 105) = ( 0.1851852 0.1851852 0.1851852), wk = 0.0047847 k( 106) = ( 0.2037037 0.2037037 0.2037037), wk = 0.0047847 k( 107) = ( 0.2222222 0.2222222 0.2222222), wk = 0.0047847 k( 108) = ( 0.2407407 0.2407407 0.2407407), wk = 0.0047847 k( 109) = ( 0.2592593 0.2592593 0.2592593), wk = 0.0047847 k( 110) = ( 0.2777778 0.2777778 0.2777778), wk = 0.0047847 k( 111) = ( 0.2962963 0.2962963 0.2962963), wk = 0.0047847 k( 112) = ( 0.3148148 0.3148148 0.3148148), wk = 0.0047847 k( 113) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0047847 k( 114) = ( 0.3518519 0.3518518 0.3518518), wk = 0.0047847 k( 115) = ( 0.3703704 0.3703704 0.3703704), wk = 0.0047847 k( 116) = ( 0.3888889 0.3888889 0.3888889), wk = 0.0047847 k( 117) = ( 0.4074074 0.4074074 0.4074074), wk = 0.0047847 k( 118) = ( 0.4259259 0.4259259 0.4259259), wk = 0.0047847 k( 119) = ( 0.4444444 0.4444444 0.4444444), wk = 0.0047847 k( 120) = ( 0.4629630 0.4629630 0.4629630), wk = 0.0047847 k( 121) = ( 0.4814815 0.4814815 0.4814815), wk = 0.0047847 k( 122) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0047847 k( 123) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0047847 k( 124) = ( 0.5065789 0.4868421 0.5065789), wk = 0.0047847 k( 125) = ( 0.5131579 0.4736842 0.5131579), wk = 0.0047847 k( 126) = ( 0.5197368 0.4605263 0.5197368), wk = 0.0047847 k( 127) = ( 0.5263158 0.4473684 0.5263158), wk = 0.0047847 k( 128) = ( 0.5328947 0.4342105 0.5328947), wk = 0.0047847 k( 129) = ( 0.5394737 0.4210526 0.5394737), wk = 0.0047847 k( 130) = ( 0.5460526 0.4078947 0.5460526), wk = 0.0047847 k( 131) = ( 0.5526316 0.3947368 0.5526316), wk = 0.0047847 k( 132) = ( 0.5592105 0.3815789 0.5592105), wk = 0.0047847 k( 133) = ( 0.5657895 0.3684210 0.5657895), wk = 0.0047847 k( 134) = ( 0.5723684 0.3552632 0.5723684), wk = 0.0047847 k( 135) = ( 0.5789474 0.3421053 0.5789474), wk = 0.0047847 k( 136) = ( 0.5855263 0.3289474 0.5855263), wk = 0.0047847 k( 137) = ( 0.5921053 0.3157895 0.5921053), wk = 0.0047847 k( 138) = ( 0.5986842 0.3026316 0.5986842), wk = 0.0047847 k( 139) = ( 0.6052632 0.2894737 0.6052632), wk = 0.0047847 k( 140) = ( 0.6118421 0.2763158 0.6118421), wk = 0.0047847 k( 141) = ( 0.6184211 0.2631579 0.6184211), wk = 0.0047847 k( 142) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0047847 k( 143) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0047847 k( 144) = ( 0.6136364 0.2500000 0.6363636), wk = 0.0047847 k( 145) = ( 0.6022727 0.2500000 0.6477273), wk = 0.0047847 k( 146) = ( 0.5909091 0.2500000 0.6590909), wk = 0.0047847 k( 147) = ( 0.5795455 0.2500000 0.6704545), wk = 0.0047847 k( 148) = ( 0.5681818 0.2500000 0.6818182), wk = 0.0047847 k( 149) = ( 0.5568182 0.2500000 0.6931818), wk = 0.0047847 k( 150) = ( 0.5454545 0.2500000 0.7045454), wk = 0.0047847 k( 151) = ( 0.5340909 0.2500000 0.7159091), wk = 0.0047847 k( 152) = ( 0.5227273 0.2500000 0.7272727), wk = 0.0047847 k( 153) = ( 0.5113636 0.2500000 0.7386364), wk = 0.0047847 k( 154) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0047847 k( 155) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0047847 k( 156) = ( 0.5000000 0.2613636 0.7386364), wk = 0.0047847 k( 157) = ( 0.5000000 0.2727273 0.7272727), wk = 0.0047847 k( 158) = ( 0.5000000 0.2840909 0.7159091), wk = 0.0047847 k( 159) = ( 0.5000000 0.2954545 0.7045455), wk = 0.0047847 k( 160) = ( 0.5000000 0.3068182 0.6931818), wk = 0.0047847 k( 161) = ( 0.5000000 0.3181818 0.6818182), wk = 0.0047847 k( 162) = ( 0.5000000 0.3295454 0.6704545), wk = 0.0047847 k( 163) = ( 0.5000000 0.3409091 0.6590909), wk = 0.0047847 k( 164) = ( 0.5000000 0.3522727 0.6477273), wk = 0.0047847 k( 165) = ( 0.5000000 0.3636364 0.6363636), wk = 0.0047847 k( 166) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0047847 k( 167) = ( 0.5000000 0.3863636 0.6136364), wk = 0.0047847 k( 168) = ( 0.5000000 0.3977273 0.6022727), wk = 0.0047847 k( 169) = ( 0.5000000 0.4090909 0.5909091), wk = 0.0047847 k( 170) = ( 0.5000000 0.4204545 0.5795454), wk = 0.0047847 k( 171) = ( 0.5000000 0.4318182 0.5681818), wk = 0.0047847 k( 172) = ( 0.5000000 0.4431818 0.5568182), wk = 0.0047847 k( 173) = ( 0.5000000 0.4545455 0.5454545), wk = 0.0047847 k( 174) = ( 0.5000000 0.4659091 0.5340909), wk = 0.0047847 k( 175) = ( 0.5000000 0.4772727 0.5227273), wk = 0.0047847 k( 176) = ( 0.5000000 0.4886364 0.5113636), wk = 0.0047847 k( 177) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0047847 k( 178) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0047847 k( 179) = ( 0.4934211 0.4934210 0.5131579), wk = 0.0047847 k( 180) = ( 0.4868421 0.4868421 0.5263158), wk = 0.0047847 k( 181) = ( 0.4802632 0.4802632 0.5394737), wk = 0.0047847 k( 182) = ( 0.4736842 0.4736842 0.5526316), wk = 0.0047847 k( 183) = ( 0.4671053 0.4671053 0.5657895), wk = 0.0047847 k( 184) = ( 0.4605263 0.4605263 0.5789474), wk = 0.0047847 k( 185) = ( 0.4539474 0.4539474 0.5921053), wk = 0.0047847 k( 186) = ( 0.4473684 0.4473684 0.6052632), wk = 0.0047847 k( 187) = ( 0.4407895 0.4407895 0.6184211), wk = 0.0047847 k( 188) = ( 0.4342105 0.4342105 0.6315789), wk = 0.0047847 k( 189) = ( 0.4276316 0.4276316 0.6447368), wk = 0.0047847 k( 190) = ( 0.4210526 0.4210526 0.6578947), wk = 0.0047847 k( 191) = ( 0.4144737 0.4144737 0.6710526), wk = 0.0047847 k( 192) = ( 0.4078947 0.4078947 0.6842105), wk = 0.0047847 k( 193) = ( 0.4013158 0.4013158 0.6973684), wk = 0.0047847 k( 194) = ( 0.3947368 0.3947368 0.7105263), wk = 0.0047847 k( 195) = ( 0.3881579 0.3881579 0.7236842), wk = 0.0047847 k( 196) = ( 0.3815789 0.3815789 0.7368421), wk = 0.0047847 k( 197) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0047847 k( 198) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0047847 k( 199) = ( 0.6136364 0.2272727 0.6136364), wk = 0.0047847 k( 200) = ( 0.6022727 0.2045454 0.6022727), wk = 0.0047847 k( 201) = ( 0.5909091 0.1818182 0.5909091), wk = 0.0047847 k( 202) = ( 0.5795455 0.1590909 0.5795454), wk = 0.0047847 k( 203) = ( 0.5681818 0.1363636 0.5681818), wk = 0.0047847 k( 204) = ( 0.5568182 0.1136364 0.5568182), wk = 0.0047847 k( 205) = ( 0.5454545 0.0909091 0.5454545), wk = 0.0047847 k( 206) = ( 0.5340909 0.0681818 0.5340909), wk = 0.0047847 k( 207) = ( 0.5227273 0.0454545 0.5227273), wk = 0.0047847 k( 208) = ( 0.5113636 0.0227273 0.5113636), wk = 0.0047847 k( 209) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0047847 Dense grid: 187541 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 92769 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.35 Mb ( 328, 70) NL pseudopotentials 0.32 Mb ( 164, 126) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.02 Mb ( 2606) G-vector shells 0.01 Mb ( 841) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.40 Mb ( 328, 280) Each subspace H/S matrix 0.03 Mb ( 46, 46) Each matrix 0.27 Mb ( 126, 2, 70) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./SexBr3Nx2.save/charge-density.dat Starting wfc are 72 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.3 secs Computing kpt #: 2 total cpu time spent up to now is 3.2 secs Computing kpt #: 3 total cpu time spent up to now is 4.3 secs Computing kpt #: 4 total cpu time spent up to now is 5.5 secs Computing kpt #: 5 total cpu time spent up to now is 6.6 secs Computing kpt #: 6 total cpu time spent up to now is 7.7 secs Computing kpt #: 7 total cpu time spent up to now is 8.7 secs Computing kpt #: 8 total cpu time spent up to now is 10.6 secs Computing kpt #: 9 total cpu time spent up to now is 11.6 secs Computing kpt #: 10 total cpu time spent up to now is 12.5 secs Computing kpt #: 11 total cpu time spent up to now is 13.5 secs Computing kpt #: 12 total cpu time spent up to now is 14.5 secs Computing kpt #: 13 total cpu time spent up to now is 15.5 secs Computing kpt #: 14 total cpu time spent up to now is 16.5 secs Computing kpt #: 15 total cpu time spent up to now is 17.4 secs Computing kpt #: 16 total cpu time spent up to now is 18.4 secs Computing kpt #: 17 total cpu time spent up to now is 19.3 secs Computing kpt #: 18 total cpu time spent up to now is 20.4 secs Computing kpt #: 19 total cpu time spent up to now is 21.3 secs Computing kpt #: 20 total cpu time spent up to now is 22.3 secs Computing kpt #: 21 total cpu time spent up to now is 23.3 secs Computing kpt #: 22 total cpu time spent up to now is 24.2 secs Computing kpt #: 23 total cpu time spent up to now is 25.2 secs Computing kpt #: 24 total cpu time spent up to now is 26.2 secs Computing kpt #: 25 total cpu time spent up to now is 27.2 secs Computing kpt #: 26 total cpu time spent up to now is 28.1 secs Computing kpt #: 27 total cpu time spent up to now is 29.0 secs Computing kpt #: 28 total cpu time spent up to now is 30.0 secs Computing kpt #: 29 total cpu time spent up to now is 30.9 secs Computing kpt #: 30 total cpu time spent up to now is 31.8 secs Computing kpt #: 31 total cpu time spent up to now is 32.7 secs Computing kpt #: 32 total cpu time spent up to now is 33.6 secs Computing kpt #: 33 total cpu time spent up to now is 34.5 secs Computing kpt #: 34 total cpu time spent up to now is 35.4 secs Computing kpt #: 35 total cpu time spent up to now is 36.4 secs Computing kpt #: 36 total cpu time spent up to now is 37.3 secs Computing kpt #: 37 total cpu time spent up to now is 38.2 secs Computing kpt #: 38 total cpu time spent up to now is 39.2 secs Computing kpt #: 39 total cpu time spent up to now is 40.1 secs Computing kpt #: 40 total cpu time spent up to now is 41.0 secs Computing kpt #: 41 total cpu time spent up to now is 41.9 secs Computing kpt #: 42 total cpu time spent up to now is 42.8 secs Computing kpt #: 43 total cpu time spent up to now is 43.7 secs Computing kpt #: 44 total cpu time spent up to now is 44.7 secs Computing kpt #: 45 total cpu time spent up to now is 45.6 secs Computing kpt #: 46 total cpu time spent up to now is 46.6 secs Computing kpt #: 47 total cpu time spent up to now is 47.6 secs Computing kpt #: 48 total cpu time spent up to now is 48.6 secs Computing kpt #: 49 total cpu time spent up to now is 49.6 secs Computing kpt #: 50 total cpu time spent up to now is 50.6 secs Computing kpt #: 51 total cpu time spent up to now is 51.6 secs Computing kpt #: 52 total cpu time spent up to now is 52.7 secs Computing kpt #: 53 total cpu time spent up to now is 53.7 secs Computing kpt #: 54 total cpu time spent up to now is 54.6 secs Computing kpt #: 55 total cpu time spent up to now is 55.6 secs Computing kpt #: 56 total cpu time spent up to now is 56.6 secs Computing kpt #: 57 total cpu time spent up to now is 57.5 secs Computing kpt #: 58 total cpu time spent up to now is 58.6 secs Computing kpt #: 59 total cpu time spent up to now is 59.6 secs Computing kpt #: 60 total cpu time spent up to now is 60.6 secs Computing kpt #: 61 total cpu time spent up to now is 61.6 secs Computing kpt #: 62 total cpu time spent up to now is 62.6 secs Computing kpt #: 63 total cpu time spent up to now is 63.5 secs Computing kpt #: 64 total cpu time spent up to now is 64.5 secs Computing kpt #: 65 total cpu time spent up to now is 65.4 secs Computing kpt #: 66 total cpu time spent up to now is 66.5 secs Computing kpt #: 67 total cpu time spent up to now is 67.4 secs Computing kpt #: 68 total cpu time spent up to now is 68.4 secs Computing kpt #: 69 total cpu time spent up to now is 69.4 secs Computing kpt #: 70 total cpu time spent up to now is 70.5 secs Computing kpt #: 71 total cpu time spent up to now is 71.5 secs Computing kpt #: 72 total cpu time spent up to now is 72.4 secs Computing kpt #: 73 total cpu time spent up to now is 73.3 secs Computing kpt #: 74 total cpu time spent up to now is 74.2 secs Computing kpt #: 75 total cpu time spent up to now is 75.1 secs Computing kpt #: 76 total cpu time spent up to now is 76.0 secs Computing kpt #: 77 total cpu time spent up to now is 77.0 secs Computing kpt #: 78 total cpu time spent up to now is 77.8 secs Computing kpt #: 79 total cpu time spent up to now is 78.8 secs Computing kpt #: 80 total cpu time spent up to now is 79.6 secs Computing kpt #: 81 total cpu time spent up to now is 80.6 secs Computing kpt #: 82 total cpu time spent up to now is 81.5 secs Computing kpt #: 83 total cpu time spent up to now is 82.4 secs Computing kpt #: 84 total cpu time spent up to now is 83.4 secs Computing kpt #: 85 total cpu time spent up to now is 84.3 secs Computing kpt #: 86 total cpu time spent up to now is 85.3 secs Computing kpt #: 87 total cpu time spent up to now is 86.3 secs Computing kpt #: 88 total cpu time spent up to now is 87.3 secs Computing kpt #: 89 total cpu time spent up to now is 88.2 secs Computing kpt #: 90 total cpu time spent up to now is 89.2 secs Computing kpt #: 91 total cpu time spent up to now is 90.2 secs Computing kpt #: 92 total cpu time spent up to now is 91.2 secs Computing kpt #: 93 total cpu time spent up to now is 92.2 secs Computing kpt #: 94 total cpu time spent up to now is 93.1 secs Computing kpt #: 95 total cpu time spent up to now is 94.0 secs Computing kpt #: 96 total cpu time spent up to now is 94.9 secs Computing kpt #: 97 total cpu time spent up to now is 96.0 secs Computing kpt #: 98 total cpu time spent up to now is 96.9 secs Computing kpt #: 99 total cpu 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Computing kpt #: 145 total cpu time spent up to now is 142.0 secs Computing kpt #: 146 total cpu time spent up to now is 142.9 secs Computing kpt #: 147 total cpu time spent up to now is 143.9 secs Computing kpt #: 148 total cpu time spent up to now is 144.8 secs Computing kpt #: 149 total cpu time spent up to now is 145.8 secs Computing kpt #: 150 total cpu time spent up to now is 146.8 secs Computing kpt #: 151 total cpu time spent up to now is 147.8 secs Computing kpt #: 152 total cpu time spent up to now is 148.8 secs Computing kpt #: 153 total cpu time spent up to now is 149.8 secs Computing kpt #: 154 total cpu time spent up to now is 150.8 secs Computing kpt #: 155 total cpu time spent up to now is 151.8 secs Computing kpt #: 156 total cpu time spent up to now is 152.9 secs Computing kpt #: 157 total cpu time spent up to now is 153.9 secs Computing kpt #: 158 total cpu time spent up to now is 154.9 secs Computing kpt #: 159 total cpu time spent up to now is 155.8 secs Computing kpt #: 160 total cpu time spent up to now is 156.8 secs Computing kpt #: 161 total cpu time spent up to now is 157.7 secs Computing kpt #: 162 total cpu time spent up to now is 158.7 secs Computing kpt #: 163 total cpu time spent up to now is 159.7 secs Computing kpt #: 164 total cpu time spent up to now is 160.7 secs Computing kpt #: 165 total cpu time spent up to now is 161.7 secs Computing kpt #: 166 total cpu time spent up to now is 162.7 secs Computing kpt #: 167 total cpu time spent up to now is 163.6 secs Computing kpt #: 168 total cpu time spent up to now is 164.5 secs Computing kpt #: 169 total cpu time spent up to now is 165.4 secs Computing kpt #: 170 total cpu time spent up to now is 166.3 secs Computing kpt #: 171 total cpu time spent up to now is 167.2 secs Computing kpt #: 172 total cpu time spent up to now is 168.1 secs Computing kpt #: 173 total cpu time spent up to now is 169.1 secs Computing kpt #: 174 total cpu time spent up to now is 170.0 secs Computing kpt #: 175 total cpu time spent up to now is 170.9 secs Computing kpt #: 176 total cpu time spent up to now is 171.9 secs Computing kpt #: 177 total cpu time spent up to now is 172.8 secs Computing kpt #: 178 total cpu time spent up to now is 173.7 secs Computing kpt #: 179 total cpu time spent up to now is 174.6 secs Computing kpt #: 180 total cpu time spent up to now is 175.6 secs Computing kpt #: 181 total cpu time spent up to now is 176.7 secs Computing kpt #: 182 total cpu time spent up to now is 177.8 secs Computing kpt #: 183 total cpu time spent up to now is 178.8 secs Computing kpt #: 184 total cpu time spent up to now is 179.9 secs Computing kpt #: 185 total cpu time spent up to now is 180.8 secs Computing kpt #: 186 total cpu time spent up to now is 181.8 secs Computing kpt #: 187 total cpu time spent up to now is 182.7 secs Computing kpt #: 188 total cpu time spent up to now is 183.7 secs Computing kpt #: 189 total cpu time spent up to now is 184.7 secs Computing kpt #: 190 total cpu time spent up to now is 185.7 secs Computing kpt #: 191 total cpu time spent up to now is 186.7 secs Computing kpt #: 192 total cpu time spent up to now is 187.7 secs Computing kpt #: 193 total cpu time spent up to now is 188.7 secs Computing kpt #: 194 total cpu time spent up to now is 189.6 secs Computing kpt #: 195 total cpu time spent up to now is 190.6 secs Computing kpt #: 196 total cpu time spent up to now is 191.6 secs Computing kpt #: 197 total cpu time spent up to now is 192.5 secs Computing kpt #: 198 total cpu time spent up to now is 193.5 secs Computing kpt #: 199 total cpu time spent up to now is 194.5 secs Computing kpt #: 200 total cpu time spent up to now is 195.7 secs Computing kpt #: 201 total cpu time spent up to now is 196.8 secs Computing kpt #: 202 total cpu time spent up to now is 197.9 secs Computing kpt #: 203 total cpu time spent up to now is 198.8 secs Computing kpt #: 204 total cpu time spent up to now is 199.8 secs Computing kpt #: 205 total cpu time spent up to now is 200.8 secs Computing kpt #: 206 total cpu time spent up to now is 201.7 secs Computing kpt #: 207 total cpu time spent up to now is 202.7 secs Computing kpt #: 208 total cpu time spent up to now is 203.8 secs Computing kpt #: 209 total cpu time spent up to now is 204.7 secs ethr = 1.72E-08, avg # of iterations = 16.4 total cpu time spent up to now is 204.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 11575 PWs) bands (ev): -15.3116 -15.3116 -13.1403 -13.1403 -13.1308 -13.1308 -13.1308 -13.1308 -12.7285 -12.7285 -12.7285 -12.7285 -11.2649 -11.2649 -10.9925 -10.9925 -10.8651 -10.8651 -4.4170 -4.4170 -4.3440 -4.3440 -4.3440 -4.3440 -1.9723 -1.9723 -1.9723 -1.9723 -1.7669 -1.7669 -0.7339 -0.7339 -0.6700 -0.6700 -0.5770 -0.5770 -0.5770 -0.5770 -0.3471 -0.3471 -0.3471 -0.3471 -0.2189 -0.2189 -0.2189 -0.2189 0.0185 0.0185 0.4965 0.4965 0.7333 0.7333 0.7333 0.7333 0.7996 0.7996 0.8057 0.8057 0.8314 0.8314 0.8314 0.8314 0.9481 0.9481 0.9481 0.9481 3.1091 3.1091 3.3448 3.3448 k = 0.0161-0.0093 0.0132 ( 11575 PWs) bands (ev): -15.3115 -15.3115 -13.1404 -13.1404 -13.1309 -13.1309 -13.1309 -13.1309 -12.7289 -12.7289 -12.7285 -12.7285 -11.2643 -11.2643 -10.9925 -10.9925 -10.8652 -10.8652 -4.4168 -4.4168 -4.3438 -4.3438 -4.3437 -4.3437 -1.9716 -1.9716 -1.9712 -1.9712 -1.7659 -1.7659 -0.7372 -0.7372 -0.6678 -0.6678 -0.5804 -0.5804 -0.5770 -0.5770 -0.3471 -0.3471 -0.3442 -0.3442 -0.2196 -0.2196 -0.2188 -0.2188 0.0179 0.0179 0.4956 0.4956 0.7317 0.7317 0.7331 0.7331 0.7988 0.7988 0.8052 0.8052 0.8307 0.8307 0.8309 0.8309 0.9471 0.9471 0.9478 0.9478 3.1100 3.1100 3.3455 3.3456 k = 0.0323-0.0186 0.0263 ( 11575 PWs) bands (ev): -15.3112 -15.3112 -13.1406 -13.1406 -13.1313 -13.1313 -13.1309 -13.1309 -12.7302 -12.7302 -12.7285 -12.7285 -11.2626 -11.2626 -10.9925 -10.9925 -10.8654 -10.8654 -4.4162 -4.4162 -4.3431 -4.3431 -4.3428 -4.3428 -1.9696 -1.9696 -1.9679 -1.9679 -1.7629 -1.7629 -0.7459 -0.7459 -0.6630 -0.6630 -0.5896 -0.5896 -0.5771 -0.5771 -0.3469 -0.3469 -0.3361 -0.3361 -0.2216 -0.2216 -0.2182 -0.2182 0.0163 0.0163 0.4926 0.4926 0.7267 0.7267 0.7326 0.7326 0.7965 0.7965 0.8037 0.8037 0.8289 0.8289 0.8296 0.8296 0.9442 0.9442 0.9467 0.9467 3.1129 3.1129 3.3478 3.3478 k = 0.0484-0.0279 0.0395 ( 11559 PWs) bands (ev): -15.3106 -15.3106 -13.1409 -13.1409 -13.1318 -13.1318 -13.1310 -13.1310 -12.7321 -12.7321 -12.7284 -12.7284 -11.2596 -11.2596 -10.9926 -10.9926 -10.8657 -10.8657 -4.4152 -4.4152 -4.3421 -4.3421 -4.3412 -4.3412 -1.9661 -1.9661 -1.9623 -1.9623 -1.7580 -1.7580 -0.7579 -0.7579 -0.6595 -0.6595 -0.6019 -0.6019 -0.5772 -0.5772 -0.3465 -0.3465 -0.3241 -0.3241 -0.2251 -0.2251 -0.2169 -0.2169 0.0135 0.0135 0.4877 0.4877 0.7184 0.7184 0.7316 0.7316 0.7926 0.7926 0.8007 0.8007 0.8265 0.8265 0.8273 0.8273 0.9395 0.9395 0.9450 0.9450 3.1177 3.1177 3.3515 3.3515 k = 0.0645-0.0372 0.0527 ( 11539 PWs) bands (ev): -15.3098 -15.3098 -13.1414 -13.1414 -13.1324 -13.1324 -13.1312 -13.1312 -12.7349 -12.7349 -12.7283 -12.7283 -11.2555 -11.2555 -10.9927 -10.9927 -10.8661 -10.8661 -4.4138 -4.4138 -4.3406 -4.3406 -4.3391 -4.3391 -1.9614 -1.9614 -1.9545 -1.9545 -1.7510 -1.7510 -0.7720 -0.7720 -0.6631 -0.6631 -0.6115 -0.6115 -0.5774 -0.5774 -0.3461 -0.3461 -0.3102 -0.3102 -0.2298 -0.2298 -0.2137 -0.2137 0.0099 0.0099 0.4807 0.4807 0.7067 0.7067 0.7303 0.7303 0.7875 0.7875 0.7958 0.7958 0.8241 0.8241 0.8241 0.8241 0.9330 0.9330 0.9426 0.9426 3.1242 3.1242 3.3566 3.3566 k = 0.0806-0.0466 0.0658 ( 11551 PWs) bands (ev): -15.3088 -15.3088 -13.1421 -13.1421 -13.1332 -13.1332 -13.1314 -13.1314 -12.7385 -12.7385 -12.7282 -12.7282 -11.2502 -11.2502 -10.9929 -10.9929 -10.8667 -10.8667 -4.4120 -4.4120 -4.3387 -4.3387 -4.3364 -4.3364 -1.9554 -1.9554 -1.9445 -1.9445 -1.7420 -1.7420 -0.7878 -0.7878 -0.6778 -0.6778 -0.6138 -0.6138 -0.5776 -0.5776 -0.3457 -0.3457 -0.2966 -0.2966 -0.2358 -0.2358 -0.2073 -0.2073 0.0053 0.0053 0.4714 0.4714 0.6916 0.6916 0.7284 0.7284 0.7812 0.7812 0.7888 0.7888 0.8200 0.8200 0.8221 0.8221 0.9249 0.9249 0.9395 0.9395 3.1323 3.1323 3.3631 3.3631 k = 0.0968-0.0559 0.0790 ( 11535 PWs) bands (ev): -15.3076 -15.3076 -13.1429 -13.1429 -13.1340 -13.1340 -13.1316 -13.1316 -12.7427 -12.7427 -12.7281 -12.7281 -11.2440 -11.2440 -10.9931 -10.9931 -10.8673 -10.8673 -4.4098 -4.4098 -4.3364 -4.3364 -4.3330 -4.3330 -1.9483 -1.9483 -1.9324 -1.9324 -1.7309 -1.7309 -0.8058 -0.8058 -0.6998 -0.6998 -0.6114 -0.6114 -0.5779 -0.5779 -0.3453 -0.3453 -0.2857 -0.2857 -0.2432 -0.2432 -0.1959 -0.1959 0.0001 0.0001 0.4599 0.4599 0.6730 0.6730 0.7260 0.7260 0.7741 0.7741 0.7796 0.7796 0.8150 0.8150 0.8207 0.8207 0.9155 0.9155 0.9358 0.9358 3.1420 3.1420 3.3708 3.3708 k = 0.1129-0.0652 0.0922 ( 11527 PWs) bands (ev): -15.3063 -15.3063 -13.1440 -13.1440 -13.1349 -13.1349 -13.1319 -13.1319 -12.7477 -12.7477 -12.7279 -12.7279 -11.2367 -11.2367 -10.9933 -10.9933 -10.8681 -10.8681 -4.4072 -4.4072 -4.3337 -4.3337 -4.3291 -4.3291 -1.9401 -1.9401 -1.9183 -1.9183 -1.7178 -1.7178 -0.8270 -0.8270 -0.7238 -0.7238 -0.6083 -0.6083 -0.5782 -0.5782 -0.3450 -0.3450 -0.2786 -0.2786 -0.2517 -0.2517 -0.1786 -0.1786 -0.0057 -0.0057 0.4461 0.4461 0.6510 0.6510 0.7229 0.7229 0.7663 0.7663 0.7687 0.7687 0.8094 0.8094 0.8197 0.8197 0.9049 0.9049 0.9314 0.9314 3.1530 3.1530 3.3796 3.3796 k = 0.1290-0.0745 0.1054 ( 11534 PWs) bands (ev): -15.3047 -15.3047 -13.1453 -13.1453 -13.1357 -13.1357 -13.1322 -13.1322 -12.7534 -12.7534 -12.7277 -12.7277 -11.2285 -11.2285 -10.9935 -10.9935 -10.8691 -10.8691 -4.4043 -4.4043 -4.3307 -4.3307 -4.3246 -4.3246 -1.9309 -1.9309 -1.9021 -1.9021 -1.7025 -1.7025 -0.8527 -0.8527 -0.7463 -0.7463 -0.6059 -0.6059 -0.5785 -0.5785 -0.3449 -0.3449 -0.2749 -0.2749 -0.2613 -0.2613 -0.1561 -0.1561 -0.0119 -0.0119 0.4300 0.4300 0.6258 0.6258 0.7190 0.7190 0.7564 0.7564 0.7580 0.7580 0.8031 0.8031 0.8188 0.8188 0.8937 0.8937 0.9264 0.9264 3.1651 3.1651 3.3894 3.3894 k = 0.1452-0.0838 0.1185 ( 11530 PWs) bands (ev): -15.3030 -15.3030 -13.1468 -13.1468 -13.1364 -13.1364 -13.1325 -13.1325 -12.7597 -12.7597 -12.7275 -12.7275 -11.2194 -11.2194 -10.9938 -10.9938 -10.8702 -10.8702 -4.4010 -4.4010 -4.3274 -4.3274 -4.3195 -4.3195 -1.9210 -1.9210 -1.8841 -1.8841 -1.6851 -1.6851 -0.8838 -0.8838 -0.7655 -0.7655 -0.6051 -0.6051 -0.5789 -0.5789 -0.3453 -0.3453 -0.2733 -0.2733 -0.2718 -0.2718 -0.1300 -0.1300 -0.0183 -0.0183 0.4117 0.4117 0.5975 0.5975 0.7141 0.7141 0.7428 0.7428 0.7492 0.7492 0.7965 0.7965 0.8181 0.8181 0.8819 0.8819 0.9210 0.9210 3.1781 3.1781 3.4000 3.4000 k = 0.1613-0.0931 0.1317 ( 11534 PWs) bands (ev): -15.3012 -15.3012 -13.1484 -13.1484 -13.1371 -13.1371 -13.1329 -13.1329 -12.7665 -12.7665 -12.7273 -12.7273 -11.2096 -11.2096 -10.9941 -10.9941 -10.8714 -10.8714 -4.3974 -4.3974 -4.3238 -4.3238 -4.3139 -4.3139 -1.9103 -1.9103 -1.8642 -1.8642 -1.6656 -1.6656 -0.9199 -0.9199 -0.7810 -0.7810 -0.6059 -0.6059 -0.5793 -0.5793 -0.3463 -0.3463 -0.2831 -0.2831 -0.2728 -0.2728 -0.1017 -0.1017 -0.0246 -0.0246 0.3915 0.3915 0.5663 0.5663 0.7077 0.7077 0.7283 0.7283 0.7402 0.7402 0.7898 0.7898 0.8172 0.8172 0.8701 0.8701 0.9150 0.9150 3.1918 3.1918 3.4114 3.4114 k = 0.1774-0.1024 0.1449 ( 11526 PWs) bands (ev): -15.2992 -15.2992 -13.1500 -13.1500 -13.1378 -13.1378 -13.1333 -13.1333 -12.7739 -12.7739 -12.7271 -12.7271 -11.1991 -11.1991 -10.9944 -10.9944 -10.8728 -10.8728 -4.3936 -4.3936 -4.3200 -4.3200 -4.3077 -4.3077 -1.8990 -1.8990 -1.8427 -1.8427 -1.6439 -1.6439 -0.9599 -0.9599 -0.7933 -0.7933 -0.6086 -0.6086 -0.5798 -0.5798 -0.3483 -0.3483 -0.2947 -0.2947 -0.2727 -0.2727 -0.0725 -0.0725 -0.0308 -0.0308 0.3699 0.3699 0.5326 0.5326 0.6991 0.6991 0.7129 0.7129 0.7315 0.7315 0.7835 0.7835 0.8162 0.8162 0.8585 0.8585 0.9088 0.9088 3.2061 3.2061 3.4233 3.4233 k = 0.1935-0.1117 0.1580 ( 11514 PWs) bands (ev): -15.2971 -15.2971 -13.1517 -13.1517 -13.1384 -13.1384 -13.1337 -13.1337 -12.7817 -12.7817 -12.7268 -12.7268 -11.1880 -11.1880 -10.9947 -10.9947 -10.8744 -10.8744 -4.3895 -4.3895 -4.3159 -4.3159 -4.3010 -4.3010 -1.8872 -1.8872 -1.8197 -1.8197 -1.6201 -1.6201 -1.0024 -1.0024 -0.8032 -0.8032 -0.6131 -0.6131 -0.5802 -0.5802 -0.3521 -0.3521 -0.3058 -0.3058 -0.2725 -0.2725 -0.0438 -0.0438 -0.0367 -0.0367 0.3477 0.3477 0.4966 0.4966 0.6877 0.6877 0.6968 0.6968 0.7239 0.7239 0.7775 0.7775 0.8150 0.8150 0.8474 0.8474 0.9022 0.9022 3.2207 3.2207 3.4356 3.4356 k = 0.2097-0.1211 0.1712 ( 11514 PWs) bands (ev): -15.2949 -15.2949 -13.1534 -13.1534 -13.1390 -13.1390 -13.1341 -13.1341 -12.7900 -12.7900 -12.7266 -12.7266 -11.1763 -11.1763 -10.9950 -10.9950 -10.8762 -10.8762 -4.3851 -4.3851 -4.3117 -4.3117 -4.2938 -4.2938 -1.8751 -1.8751 -1.7954 -1.7954 -1.5942 -1.5942 -1.0463 -1.0463 -0.8112 -0.8112 -0.6193 -0.6193 -0.5807 -0.5807 -0.3587 -0.3587 -0.3156 -0.3156 -0.2720 -0.2720 -0.0421 -0.0421 -0.0172 -0.0172 0.3262 0.3262 0.4585 0.4585 0.6732 0.6732 0.6801 0.6801 0.7177 0.7177 0.7721 0.7721 0.8135 0.8135 0.8369 0.8369 0.8956 0.8956 3.2354 3.2354 3.4482 3.4482 k = 0.2258-0.1304 0.1844 ( 11498 PWs) bands (ev): -15.2927 -15.2927 -13.1550 -13.1550 -13.1396 -13.1396 -13.1346 -13.1346 -12.7986 -12.7986 -12.7263 -12.7263 -11.1643 -11.1643 -10.9954 -10.9954 -10.8781 -10.8781 -4.3806 -4.3806 -4.3074 -4.3074 -4.2862 -4.2862 -1.8627 -1.8627 -1.7702 -1.7702 -1.5663 -1.5663 -1.0908 -1.0908 -0.8178 -0.8178 -0.6271 -0.6271 -0.5813 -0.5813 -0.3687 -0.3687 -0.3232 -0.3232 -0.2711 -0.2711 -0.0470 -0.0470 0.0052 0.0052 0.3072 0.3072 0.4188 0.4188 0.6561 0.6561 0.6630 0.6630 0.7127 0.7127 0.7670 0.7670 0.8115 0.8115 0.8271 0.8271 0.8890 0.8890 3.2501 3.2501 3.4609 3.4609 k = 0.2419-0.1397 0.1975 ( 11510 PWs) bands (ev): -15.2905 -15.2905 -13.1565 -13.1565 -13.1402 -13.1402 -13.1350 -13.1350 -12.8075 -12.8075 -12.7261 -12.7261 -11.1519 -11.1519 -10.9957 -10.9957 -10.8803 -10.8803 -4.3760 -4.3760 -4.3029 -4.3029 -4.2782 -4.2782 -1.8503 -1.8503 -1.7445 -1.7445 -1.5363 -1.5363 -1.1346 -1.1346 -0.8233 -0.8233 -0.6362 -0.6362 -0.5818 -0.5818 -0.3820 -0.3820 -0.3287 -0.3287 -0.2698 -0.2698 -0.0512 -0.0512 0.0205 0.0205 0.2935 0.2935 0.3778 0.3778 0.6372 0.6372 0.6457 0.6457 0.7088 0.7088 0.7622 0.7622 0.8091 0.8091 0.8182 0.8182 0.8825 0.8825 3.2646 3.2646 3.4736 3.4736 k = 0.2581-0.1490 0.2107 ( 11522 PWs) bands (ev): -15.2882 -15.2882 -13.1578 -13.1578 -13.1407 -13.1407 -13.1355 -13.1355 -12.8165 -12.8165 -12.7258 -12.7258 -11.1393 -11.1393 -10.9961 -10.9961 -10.8826 -10.8826 -4.3712 -4.3712 -4.2984 -4.2984 -4.2699 -4.2699 -1.8378 -1.8378 -1.7188 -1.7188 -1.5045 -1.5045 -1.1769 -1.1769 -0.8278 -0.8278 -0.6464 -0.6464 -0.5824 -0.5824 -0.3977 -0.3977 -0.3329 -0.3329 -0.2682 -0.2682 -0.0549 -0.0549 0.0261 0.0261 0.2878 0.2878 0.3359 0.3359 0.6171 0.6171 0.6282 0.6282 0.7057 0.7057 0.7574 0.7574 0.8062 0.8062 0.8102 0.8102 0.8763 0.8763 3.2788 3.2788 3.4862 3.4862 k = 0.2742-0.1583 0.2239 ( 11518 PWs) bands (ev): -15.2859 -15.2859 -13.1589 -13.1589 -13.1412 -13.1412 -13.1359 -13.1359 -12.8257 -12.8257 -12.7255 -12.7255 -11.1266 -11.1266 -10.9964 -10.9964 -10.8852 -10.8852 -4.3664 -4.3664 -4.2939 -4.2939 -4.2612 -4.2612 -1.8254 -1.8254 -1.6941 -1.6941 -1.4709 -1.4709 -1.2164 -1.2164 -0.8317 -0.8317 -0.6576 -0.6576 -0.5830 -0.5830 -0.4151 -0.4151 -0.3365 -0.3365 -0.2665 -0.2665 -0.0580 -0.0580 0.0205 0.0205 0.2914 0.2914 0.2934 0.2934 0.5964 0.5964 0.6107 0.6107 0.7034 0.7034 0.7525 0.7525 0.8026 0.8026 0.8032 0.8032 0.8707 0.8707 3.2925 3.2925 3.4985 3.4985 k = 0.2903-0.1676 0.2370 ( 11526 PWs) bands (ev): -15.2837 -15.2837 -13.1598 -13.1598 -13.1417 -13.1417 -13.1364 -13.1364 -12.8349 -12.8349 -12.7253 -12.7253 -11.1138 -11.1138 -10.9967 -10.9967 -10.8880 -10.8880 -4.3617 -4.3617 -4.2895 -4.2895 -4.2524 -4.2524 -1.8132 -1.8132 -1.6716 -1.6716 -1.4356 -1.4356 -1.2513 -1.2513 -0.8352 -0.8352 -0.6693 -0.6693 -0.5837 -0.5837 -0.4338 -0.4338 -0.3398 -0.3398 -0.2650 -0.2650 -0.0607 -0.0607 0.0051 0.0051 0.2510 0.2510 0.3029 0.3029 0.5758 0.5758 0.5935 0.5935 0.7019 0.7019 0.7474 0.7474 0.7971 0.7971 0.7985 0.7985 0.8655 0.8655 3.3056 3.3056 3.5104 3.5104 k = 0.3065-0.1769 0.2502 ( 11526 PWs) bands (ev): -15.2815 -15.2815 -13.1606 -13.1606 -13.1421 -13.1421 -13.1368 -13.1368 -12.8440 -12.8440 -12.7250 -12.7250 -11.1010 -11.1010 -10.9971 -10.9971 -10.8911 -10.8911 -4.3570 -4.3570 -4.2851 -4.2851 -4.2436 -4.2436 -1.8014 -1.8014 -1.6530 -1.6530 -1.3989 -1.3989 -1.2798 -1.2798 -0.8386 -0.8386 -0.6813 -0.6813 -0.5845 -0.5845 -0.4534 -0.4534 -0.3430 -0.3430 -0.2641 -0.2641 -0.0632 -0.0632 -0.0171 -0.0171 0.2091 0.2091 0.3193 0.3193 0.5559 0.5559 0.5766 0.5766 0.7010 0.7010 0.7422 0.7422 0.7920 0.7920 0.7937 0.7937 0.8611 0.8611 3.3180 3.3180 3.5218 3.5218 k = 0.3226-0.1862 0.2634 ( 11510 PWs) bands (ev): -15.2794 -15.2794 -13.1610 -13.1610 -13.1425 -13.1425 -13.1372 -13.1372 -12.8530 -12.8530 -12.7248 -12.7248 -11.0884 -11.0884 -10.9974 -10.9974 -10.8945 -10.8945 -4.3524 -4.3524 -4.2809 -4.2809 -4.2347 -4.2347 -1.7900 -1.7900 -1.6404 -1.6404 -1.3608 -1.3608 -1.2994 -1.2994 -0.8422 -0.8422 -0.6934 -0.6934 -0.5854 -0.5854 -0.4738 -0.4738 -0.3462 -0.3462 -0.2642 -0.2642 -0.0658 -0.0658 -0.0429 -0.0429 0.1684 0.1684 0.3374 0.3374 0.5376 0.5376 0.5603 0.5603 0.7008 0.7008 0.7369 0.7369 0.7878 0.7878 0.7885 0.7885 0.8572 0.8572 3.3298 3.3298 3.5326 3.5326 k = 0.3387-0.1956 0.2766 ( 11502 PWs) bands (ev): -15.2774 -15.2774 -13.1613 -13.1613 -13.1429 -13.1429 -13.1376 -13.1376 -12.8617 -12.8617 -12.7246 -12.7246 -11.0760 -11.0760 -10.9977 -10.9977 -10.8981 -10.8981 -4.3481 -4.3481 -4.2769 -4.2769 -4.2259 -4.2259 -1.7791 -1.7791 -1.6357 -1.6357 -1.3215 -1.3215 -1.3080 -1.3080 -0.8463 -0.8463 -0.7052 -0.7052 -0.5866 -0.5866 -0.4949 -0.4949 -0.3493 -0.3493 -0.2662 -0.2662 -0.0695 -0.0695 -0.0690 -0.0690 0.1300 0.1300 0.3546 0.3546 0.5217 0.5217 0.5447 0.5447 0.7013 0.7013 0.7318 0.7318 0.7830 0.7830 0.7843 0.7843 0.8540 0.8540 3.3406 3.3406 3.5428 3.5428 k = 0.3548-0.2049 0.2897 ( 11530 PWs) bands (ev): -15.2755 -15.2755 -13.1614 -13.1614 -13.1433 -13.1433 -13.1379 -13.1379 -12.8700 -12.8700 -12.7243 -12.7243 -11.0638 -11.0638 -10.9980 -10.9980 -10.9020 -10.9020 -4.3440 -4.3440 -4.2731 -4.2731 -4.2174 -4.2174 -1.7688 -1.7688 -1.6393 -1.6393 -1.3051 -1.3051 -1.2814 -1.2814 -0.8514 -0.8514 -0.7163 -0.7163 -0.5882 -0.5882 -0.5163 -0.5163 -0.3523 -0.3523 -0.2709 -0.2709 -0.0944 -0.0944 -0.0734 -0.0734 0.0947 0.0947 0.3683 0.3683 0.5097 0.5097 0.5300 0.5300 0.7022 0.7022 0.7271 0.7271 0.7774 0.7774 0.7815 0.7815 0.8513 0.8513 3.3506 3.3506 3.5522 3.5522 k = 0.3710-0.2142 0.3029 ( 11522 PWs) bands (ev): -15.2738 -15.2738 -13.1613 -13.1613 -13.1436 -13.1436 -13.1383 -13.1383 -12.8778 -12.8778 -12.7241 -12.7241 -11.0520 -11.0520 -10.9982 -10.9982 -10.9062 -10.9062 -4.3401 -4.3401 -4.2696 -4.2696 -4.2092 -4.2092 -1.7593 -1.7593 -1.6498 -1.6498 -1.2918 -1.2918 -1.2407 -1.2407 -0.8580 -0.8580 -0.7264 -0.7264 -0.5910 -0.5910 -0.5376 -0.5376 -0.3551 -0.3551 -0.2793 -0.2793 -0.1157 -0.1157 -0.0801 -0.0801 0.0640 0.0640 0.3767 0.3767 0.5028 0.5028 0.5163 0.5163 0.7033 0.7033 0.7232 0.7232 0.7717 0.7717 0.7791 0.7791 0.8490 0.8490 3.3597 3.3597 3.5608 3.5608 k = 0.3871-0.2235 0.3161 ( 11514 PWs) bands (ev): -15.2722 -15.2722 -13.1611 -13.1611 -13.1439 -13.1439 -13.1386 -13.1386 -12.8851 -12.8851 -12.7240 -12.7240 -11.0407 -11.0407 -10.9985 -10.9985 -10.9106 -10.9106 -4.3366 -4.3366 -4.2664 -4.2664 -4.2016 -4.2016 -1.7507 -1.7507 -1.6649 -1.6649 -1.2706 -1.2706 -1.1998 -1.1998 -0.8666 -0.8666 -0.7352 -0.7352 -0.5966 -0.5966 -0.5569 -0.5569 -0.3576 -0.3576 -0.2918 -0.2918 -0.1319 -0.1319 -0.0898 -0.0898 0.0394 0.0394 0.3789 0.3789 0.5013 0.5013 0.5039 0.5039 0.7038 0.7038 0.7210 0.7210 0.7663 0.7663 0.7772 0.7772 0.8472 0.8472 3.3678 3.3678 3.5685 3.5685 k = 0.4032-0.2328 0.3292 ( 11534 PWs) bands (ev): -15.2708 -15.2708 -13.1608 -13.1608 -13.1441 -13.1441 -13.1389 -13.1389 -12.8917 -12.8917 -12.7238 -12.7238 -11.0299 -11.0299 -10.9987 -10.9987 -10.9153 -10.9153 -4.3335 -4.3335 -4.2635 -4.2635 -4.1947 -4.1947 -1.7430 -1.7430 -1.6818 -1.6818 -1.2442 -1.2442 -1.1592 -1.1592 -0.8775 -0.8775 -0.7424 -0.7424 -0.6092 -0.6092 -0.5702 -0.5702 -0.3598 -0.3598 -0.3077 -0.3077 -0.1430 -0.1430 -0.1029 -0.1029 0.0214 0.0214 0.3762 0.3762 0.4927 0.4927 0.5041 0.5041 0.7031 0.7031 0.7210 0.7210 0.7613 0.7613 0.7757 0.7757 0.8457 0.8457 3.3748 3.3748 3.5753 3.5753 k = 0.4194-0.2421 0.3424 ( 11542 PWs) bands (ev): -15.2696 -15.2696 -13.1604 -13.1604 -13.1443 -13.1443 -13.1391 -13.1391 -12.8975 -12.8975 -12.7237 -12.7237 -11.0198 -11.0198 -10.9989 -10.9989 -10.9202 -10.9202 -4.3307 -4.3307 -4.2611 -4.2611 -4.1885 -4.1885 -1.7363 -1.7363 -1.6985 -1.6985 -1.2147 -1.2147 -1.1195 -1.1195 -0.8908 -0.8908 -0.7480 -0.7480 -0.6292 -0.6292 -0.5766 -0.5766 -0.3617 -0.3617 -0.3253 -0.3253 -0.1498 -0.1498 -0.1182 -0.1182 0.0096 0.0096 0.3705 0.3705 0.4831 0.4831 0.5090 0.5090 0.7014 0.7014 0.7229 0.7229 0.7567 0.7567 0.7744 0.7744 0.8445 0.8445 3.3808 3.3808 3.5811 3.5811 k = 0.4355-0.2514 0.3556 ( 11554 PWs) bands (ev): -15.2686 -15.2686 -13.1600 -13.1600 -13.1444 -13.1444 -13.1393 -13.1393 -12.9024 -12.9024 -12.7235 -12.7235 -11.0105 -11.0105 -10.9990 -10.9990 -10.9251 -10.9251 -4.3285 -4.3285 -4.2590 -4.2590 -4.1833 -4.1833 -1.7307 -1.7307 -1.7138 -1.7138 -1.1842 -1.1842 -1.0818 -1.0818 -0.9064 -0.9064 -0.7522 -0.7522 -0.6527 -0.6527 -0.5794 -0.5794 -0.3632 -0.3632 -0.3426 -0.3426 -0.1536 -0.1536 -0.1338 -0.1338 0.0024 0.0024 0.3640 0.3640 0.4750 0.4750 0.5143 0.5143 0.6994 0.6994 0.7257 0.7257 0.7529 0.7529 0.7734 0.7734 0.8436 0.8436 3.3858 3.3858 3.5859 3.5859 k = 0.4516-0.2607 0.3687 ( 11550 PWs) bands (ev): -15.2678 -15.2678 -13.1596 -13.1596 -13.1446 -13.1446 -13.1394 -13.1394 -12.9063 -12.9063 -12.7234 -12.7234 -11.0023 -11.0023 -10.9991 -10.9991 -10.9298 -10.9298 -4.3267 -4.3267 -4.2574 -4.2574 -4.1791 -4.1791 -1.7264 -1.7264 -1.7263 -1.7263 -1.1545 -1.1545 -1.0476 -1.0476 -0.9236 -0.9236 -0.7551 -0.7551 -0.6764 -0.6764 -0.5809 -0.5809 -0.3643 -0.3643 -0.3578 -0.3578 -0.1556 -0.1556 -0.1478 -0.1478 -0.0018 -0.0018 0.3579 0.3579 0.4686 0.4686 0.5190 0.5190 0.6975 0.6975 0.7286 0.7286 0.7498 0.7498 0.7727 0.7727 0.8429 0.8429 3.3897 3.3897 3.5897 3.5897 k = 0.4677-0.2701 0.3819 ( 11542 PWs) bands (ev): -15.2672 -15.2672 -13.1593 -13.1593 -13.1446 -13.1446 -13.1396 -13.1396 -12.9092 -12.9092 -12.7234 -12.7234 -10.9992 -10.9992 -10.9956 -10.9956 -10.9340 -10.9340 -4.3254 -4.3254 -4.2562 -4.2562 -4.1760 -4.1760 -1.7359 -1.7359 -1.7231 -1.7231 -1.1278 -1.1278 -1.0191 -1.0191 -0.9407 -0.9407 -0.7569 -0.7569 -0.6974 -0.6974 -0.5817 -0.5817 -0.3696 -0.3696 -0.3650 -0.3650 -0.1586 -0.1586 -0.1565 -0.1565 -0.0042 -0.0042 0.3531 0.3531 0.4640 0.4640 0.5225 0.5225 0.6961 0.6961 0.7311 0.7311 0.7475 0.7475 0.7722 0.7722 0.8424 0.8424 3.3924 3.3924 3.5924 3.5924 k = 0.4839-0.2794 0.3951 ( 11542 PWs) bands (ev): -15.2668 -15.2668 -13.1591 -13.1591 -13.1447 -13.1447 -13.1396 -13.1396 -12.9109 -12.9109 -12.7233 -12.7233 -10.9993 -10.9993 -10.9910 -10.9910 -10.9370 -10.9370 -4.3246 -4.3246 -4.2555 -4.2555 -4.1741 -4.1741 -1.7417 -1.7417 -1.7212 -1.7212 -1.1080 -1.1080 -0.9995 -0.9995 -0.9546 -0.9546 -0.7579 -0.7579 -0.7125 -0.7125 -0.5822 -0.5822 -0.3770 -0.3770 -0.3655 -0.3655 -0.1655 -0.1655 -0.1569 -0.1569 -0.0054 -0.0054 0.3501 0.3501 0.4612 0.4612 0.5246 0.5246 0.6952 0.6952 0.7327 0.7327 0.7461 0.7461 0.7718 0.7718 0.8421 0.8421 3.3941 3.3941 3.5940 3.5940 k = 0.5000-0.2887 0.4082 ( 11574 PWs) bands (ev): -15.2667 -15.2667 -13.1591 -13.1591 -13.1447 -13.1447 -13.1396 -13.1396 -12.9115 -12.9115 -12.7233 -12.7233 -10.9993 -10.9993 -10.9894 -10.9894 -10.9382 -10.9382 -4.3243 -4.3243 -4.2552 -4.2552 -4.1735 -4.1735 -1.7437 -1.7437 -1.7205 -1.7205 -1.1003 -1.1003 -0.9924 -0.9924 -0.9603 -0.9603 -0.7583 -0.7583 -0.7181 -0.7181 -0.5823 -0.5823 -0.3796 -0.3796 -0.3656 -0.3656 -0.1678 -0.1678 -0.1570 -0.1570 -0.0057 -0.0057 0.3491 0.3491 0.4603 0.4603 0.5253 0.5253 0.6949 0.6949 0.7333 0.7333 0.7456 0.7456 0.7717 0.7717 0.8420 0.8420 3.3947 3.3947 3.5946 3.5946 k = 0.5000-0.2887 0.4082 ( 11574 PWs) bands (ev): -15.2667 -15.2667 -13.1591 -13.1591 -13.1447 -13.1447 -13.1396 -13.1396 -12.9115 -12.9115 -12.7233 -12.7233 -10.9993 -10.9993 -10.9894 -10.9894 -10.9382 -10.9382 -4.3243 -4.3243 -4.2552 -4.2552 -4.1735 -4.1735 -1.7437 -1.7437 -1.7205 -1.7205 -1.1003 -1.1003 -0.9924 -0.9924 -0.9603 -0.9603 -0.7583 -0.7583 -0.7181 -0.7181 -0.5823 -0.5823 -0.3796 -0.3796 -0.3656 -0.3656 -0.1678 -0.1678 -0.1570 -0.1570 -0.0057 -0.0057 0.3491 0.3491 0.4603 0.4603 0.5253 0.5253 0.6949 0.6949 0.7333 0.7333 0.7456 0.7456 0.7717 0.7717 0.8420 0.8420 3.3947 3.3947 3.5946 3.5946 k = 0.5000-0.2706 0.4210 ( 11558 PWs) bands (ev): -15.2667 -15.2667 -13.1591 -13.1591 -13.1448 -13.1448 -13.1398 -13.1398 -12.9109 -12.9109 -12.7236 -12.7236 -10.9993 -10.9993 -10.9894 -10.9894 -10.9382 -10.9382 -4.3244 -4.3244 -4.2552 -4.2552 -4.1737 -4.1737 -1.7422 -1.7422 -1.7197 -1.7197 -1.1018 -1.1018 -0.9962 -0.9962 -0.9579 -0.9579 -0.7573 -0.7573 -0.7194 -0.7194 -0.5810 -0.5810 -0.3873 -0.3873 -0.3583 -0.3583 -0.1663 -0.1663 -0.1579 -0.1579 -0.0065 -0.0065 0.3495 0.3495 0.4609 0.4609 0.5262 0.5262 0.6942 0.6942 0.7319 0.7319 0.7455 0.7455 0.7719 0.7719 0.8423 0.8423 3.3948 3.3948 3.5945 3.5945 k = 0.5000-0.2526 0.4338 ( 11538 PWs) bands (ev): -15.2667 -15.2667 -13.1590 -13.1590 -13.1454 -13.1454 -13.1403 -13.1403 -12.9090 -12.9090 -12.7245 -12.7245 -10.9992 -10.9992 -10.9895 -10.9895 -10.9382 -10.9382 -4.3245 -4.3245 -4.2551 -4.2551 -4.1743 -4.1743 -1.7377 -1.7377 -1.7173 -1.7173 -1.1064 -1.1064 -1.0049 -1.0049 -0.9532 -0.9532 -0.7556 -0.7556 -0.7223 -0.7223 -0.5772 -0.5772 -0.3990 -0.3990 -0.3478 -0.3478 -0.1643 -0.1643 -0.1579 -0.1579 -0.0088 -0.0088 0.3508 0.3508 0.4628 0.4628 0.5288 0.5288 0.6917 0.6917 0.7283 0.7283 0.7451 0.7451 0.7724 0.7724 0.8430 0.8430 3.3952 3.3952 3.5943 3.5943 k = 0.5000-0.2345 0.4465 ( 11546 PWs) bands (ev): -15.2667 -15.2667 -13.1590 -13.1590 -13.1463 -13.1463 -13.1410 -13.1410 -12.9060 -12.9060 -12.7259 -12.7259 -10.9991 -10.9991 -10.9896 -10.9896 -10.9383 -10.9383 -4.3247 -4.3247 -4.2549 -4.2549 -4.1753 -4.1753 -1.7304 -1.7304 -1.7132 -1.7132 -1.1146 -1.1146 -1.0149 -1.0149 -0.9485 -0.9485 -0.7567 -0.7567 -0.7232 -0.7232 -0.5716 -0.5716 -0.4100 -0.4100 -0.3387 -0.3387 -0.1686 -0.1686 -0.1506 -0.1506 -0.0117 -0.0117 0.3527 0.3527 0.4660 0.4660 0.5330 0.5330 0.6870 0.6870 0.7235 0.7235 0.7447 0.7447 0.7727 0.7727 0.8439 0.8439 3.3958 3.3958 3.5941 3.5941 k = 0.5000-0.2165 0.4593 ( 11548 PWs) bands (ev): -15.2667 -15.2667 -13.1589 -13.1589 -13.1477 -13.1477 -13.1416 -13.1416 -12.9020 -12.9020 -12.7278 -12.7278 -10.9989 -10.9989 -10.9898 -10.9898 -10.9384 -10.9384 -4.3251 -4.3251 -4.2546 -4.2546 -4.1766 -4.1766 -1.7204 -1.7204 -1.7075 -1.7075 -1.1268 -1.1268 -1.0241 -1.0241 -0.9448 -0.9448 -0.7638 -0.7638 -0.7192 -0.7192 -0.5649 -0.5649 -0.4192 -0.4192 -0.3316 -0.3316 -0.1762 -0.1762 -0.1401 -0.1401 -0.0142 -0.0142 0.3549 0.3549 0.4704 0.4704 0.5384 0.5384 0.6794 0.6794 0.7186 0.7186 0.7447 0.7447 0.7726 0.7726 0.8447 0.8447 3.3965 3.3965 3.5940 3.5940 k = 0.5000-0.1985 0.4720 ( 11548 PWs) bands (ev): -15.2666 -15.2666 -13.1590 -13.1590 -13.1495 -13.1495 -13.1422 -13.1422 -12.8970 -12.8970 -12.7303 -12.7303 -10.9987 -10.9987 -10.9900 -10.9900 -10.9385 -10.9385 -4.3255 -4.3255 -4.2542 -4.2542 -4.1783 -4.1783 -1.7083 -1.7083 -1.7000 -1.7000 -1.1429 -1.1429 -1.0317 -1.0317 -0.9423 -0.9423 -0.7753 -0.7753 -0.7119 -0.7119 -0.5577 -0.5577 -0.4257 -0.4257 -0.3268 -0.3268 -0.1860 -0.1860 -0.1292 -0.1292 -0.0144 -0.0144 0.3570 0.3570 0.4761 0.4761 0.5443 0.5443 0.6692 0.6692 0.7140 0.7140 0.7452 0.7452 0.7720 0.7720 0.8453 0.8453 3.3974 3.3974 3.5940 3.5940 k = 0.5000-0.1804 0.4848 ( 11544 PWs) bands (ev): -15.2666 -15.2666 -13.1592 -13.1592 -13.1513 -13.1513 -13.1428 -13.1428 -12.8912 -12.8912 -12.7333 -12.7333 -10.9985 -10.9985 -10.9902 -10.9902 -10.9387 -10.9387 -4.3260 -4.3260 -4.2536 -4.2536 -4.1802 -4.1802 -1.6954 -1.6954 -1.6896 -1.6896 -1.1622 -1.1622 -1.0375 -1.0375 -0.9414 -0.9414 -0.7888 -0.7888 -0.7040 -0.7040 -0.5502 -0.5502 -0.4292 -0.4292 -0.3238 -0.3238 -0.1975 -0.1975 -0.1208 -0.1208 -0.0096 -0.0096 0.3587 0.3587 0.4829 0.4829 0.5499 0.5499 0.6574 0.6574 0.7095 0.7095 0.7465 0.7465 0.7708 0.7708 0.8455 0.8455 3.3982 3.3982 3.5943 3.5943 k = 0.5000-0.1624 0.4976 ( 11536 PWs) bands (ev): -15.2666 -15.2666 -13.1600 -13.1600 -13.1529 -13.1529 -13.1433 -13.1433 -12.8848 -12.8848 -12.7367 -12.7367 -10.9982 -10.9982 -10.9905 -10.9905 -10.9388 -10.9388 -4.3266 -4.3266 -4.2528 -4.2528 -4.1824 -4.1824 -1.6838 -1.6838 -1.6748 -1.6748 -1.1836 -1.1836 -1.0420 -1.0420 -0.9424 -0.9424 -0.8023 -0.8023 -0.6970 -0.6970 -0.5425 -0.5425 -0.4295 -0.4295 -0.3225 -0.3225 -0.2107 -0.2107 -0.1172 -0.1172 0.0020 0.0020 0.3600 0.3600 0.4905 0.4905 0.5536 0.5536 0.6460 0.6460 0.7047 0.7047 0.7488 0.7488 0.7689 0.7689 0.8450 0.8450 3.3990 3.3990 3.5949 3.5949 k = 0.5000-0.1443 0.5103 ( 11530 PWs) bands (ev): -15.2665 -15.2665 -13.1614 -13.1614 -13.1538 -13.1538 -13.1439 -13.1439 -12.8780 -12.8780 -12.7406 -12.7406 -10.9978 -10.9978 -10.9908 -10.9908 -10.9390 -10.9390 -4.3273 -4.3273 -4.2519 -4.2519 -4.1847 -4.1847 -1.6723 -1.6723 -1.6575 -1.6575 -1.2061 -1.2061 -1.0458 -1.0458 -0.9458 -0.9458 -0.8146 -0.8146 -0.6919 -0.6919 -0.5341 -0.5341 -0.4268 -0.4268 -0.3222 -0.3222 -0.2250 -0.2250 -0.1189 -0.1189 0.0206 0.0206 0.3607 0.3607 0.4988 0.4988 0.5532 0.5532 0.6374 0.6374 0.6997 0.6997 0.7519 0.7519 0.7665 0.7665 0.8438 0.8438 3.3997 3.3997 3.5961 3.5961 k = 0.5000-0.1263 0.5231 ( 11542 PWs) bands (ev): -15.2665 -15.2665 -13.1633 -13.1633 -13.1541 -13.1541 -13.1444 -13.1444 -12.8709 -12.8709 -12.7448 -12.7448 -10.9975 -10.9975 -10.9912 -10.9912 -10.9391 -10.9391 -4.3281 -4.3281 -4.2507 -4.2507 -4.1872 -4.1872 -1.6600 -1.6600 -1.6393 -1.6393 -1.2288 -1.2288 -1.0492 -1.0492 -0.9521 -0.9521 -0.8244 -0.8244 -0.6890 -0.6890 -0.5247 -0.5247 -0.4217 -0.4217 -0.3228 -0.3228 -0.2402 -0.2402 -0.1244 -0.1244 0.0441 0.0441 0.3608 0.3608 0.5068 0.5068 0.5471 0.5471 0.6336 0.6336 0.6948 0.6948 0.7556 0.7556 0.7636 0.7636 0.8420 0.8420 3.4003 3.4003 3.5979 3.5979 k = 0.5000-0.1083 0.5358 ( 11538 PWs) bands (ev): -15.2665 -15.2665 -13.1654 -13.1654 -13.1540 -13.1540 -13.1450 -13.1450 -12.8637 -12.8637 -12.7493 -12.7493 -10.9971 -10.9971 -10.9916 -10.9916 -10.9393 -10.9393 -4.3289 -4.3289 -4.2495 -4.2495 -4.1897 -4.1897 -1.6469 -1.6469 -1.6213 -1.6213 -1.2508 -1.2508 -1.0529 -1.0529 -0.9608 -0.9608 -0.8313 -0.8313 -0.6883 -0.6883 -0.5140 -0.5140 -0.4153 -0.4153 -0.3238 -0.3238 -0.2557 -0.2557 -0.1320 -0.1320 0.0707 0.0707 0.3602 0.3602 0.5118 0.5118 0.5384 0.5384 0.6337 0.6337 0.6907 0.6907 0.7577 0.7577 0.7624 0.7624 0.8395 0.8395 3.4006 3.4006 3.6003 3.6003 k = 0.5000-0.0902 0.5486 ( 11538 PWs) bands (ev): -15.2664 -15.2664 -13.1674 -13.1674 -13.1538 -13.1538 -13.1455 -13.1455 -12.8567 -12.8567 -12.7540 -12.7540 -10.9967 -10.9967 -10.9920 -10.9920 -10.9394 -10.9394 -4.3296 -4.3296 -4.2482 -4.2482 -4.1922 -4.1922 -1.6333 -1.6333 -1.6043 -1.6043 -1.2713 -1.2713 -1.0570 -1.0570 -0.9710 -0.9710 -0.8353 -0.8353 -0.6892 -0.6892 -0.5022 -0.5022 -0.4083 -0.4083 -0.3250 -0.3250 -0.2711 -0.2711 -0.1406 -0.1406 0.0985 0.0985 0.3590 0.3590 0.5055 0.5055 0.5375 0.5375 0.6350 0.6350 0.6882 0.6882 0.7544 0.7544 0.7663 0.7663 0.8364 0.8364 3.4008 3.4008 3.6032 3.6032 k = 0.5000-0.0722 0.5613 ( 11512 PWs) bands (ev): -15.2664 -15.2664 -13.1692 -13.1692 -13.1534 -13.1534 -13.1461 -13.1461 -12.8500 -12.8500 -12.7586 -12.7586 -10.9962 -10.9962 -10.9924 -10.9924 -10.9395 -10.9395 -4.3303 -4.3303 -4.2468 -4.2468 -4.1944 -4.1944 -1.6195 -1.6195 -1.5897 -1.5897 -1.2894 -1.2894 -1.0620 -1.0620 -0.9811 -0.9811 -0.8371 -0.8371 -0.6912 -0.6912 -0.4896 -0.4896 -0.4020 -0.4020 -0.3262 -0.3262 -0.2854 -0.2854 -0.1492 -0.1492 0.1261 0.1261 0.3568 0.3568 0.4900 0.4900 0.5444 0.5444 0.6350 0.6350 0.6884 0.6884 0.7498 0.7498 0.7713 0.7713 0.8329 0.8329 3.4009 3.4009 3.6065 3.6065 k = 0.5000-0.0541 0.5741 ( 11512 PWs) bands (ev): -15.2664 -15.2664 -13.1707 -13.1707 -13.1531 -13.1531 -13.1465 -13.1465 -12.8440 -12.8440 -12.7629 -12.7629 -10.9958 -10.9958 -10.9929 -10.9929 -10.9396 -10.9396 -4.3309 -4.3309 -4.2456 -4.2456 -4.1964 -4.1964 -1.6062 -1.6062 -1.5785 -1.5785 -1.3042 -1.3042 -1.0674 -1.0674 -0.9898 -0.9898 -0.8375 -0.8375 -0.6935 -0.6935 -0.4770 -0.4770 -0.3974 -0.3974 -0.3273 -0.3273 -0.2979 -0.2979 -0.1569 -0.1569 0.1520 0.1520 0.3537 0.3537 0.4734 0.4734 0.5527 0.5527 0.6328 0.6328 0.6914 0.6914 0.7448 0.7448 0.7763 0.7763 0.8291 0.8291 3.4008 3.4008 3.6101 3.6101 k = 0.5000-0.0361 0.5869 ( 11516 PWs) bands (ev): -15.2664 -15.2664 -13.1718 -13.1718 -13.1527 -13.1527 -13.1469 -13.1469 -12.8392 -12.8392 -12.7665 -12.7665 -10.9953 -10.9953 -10.9934 -10.9934 -10.9397 -10.9397 -4.3313 -4.3313 -4.2446 -4.2446 -4.1980 -4.1980 -1.5939 -1.5939 -1.5717 -1.5717 -1.3152 -1.3152 -1.0727 -1.0727 -0.9962 -0.9962 -0.8373 -0.8373 -0.6957 -0.6957 -0.4656 -0.4656 -0.3951 -0.3951 -0.3280 -0.3280 -0.3075 -0.3075 -0.1632 -0.1632 0.1740 0.1740 0.3498 0.3498 0.4593 0.4593 0.5604 0.5604 0.6290 0.6290 0.6959 0.6959 0.7398 0.7398 0.7808 0.7808 0.8257 0.8257 3.4007 3.4007 3.6135 3.6135 k = 0.5000-0.0180 0.5996 ( 11528 PWs) bands (ev): -15.2664 -15.2664 -13.1725 -13.1725 -13.1525 -13.1525 -13.1472 -13.1472 -12.8360 -12.8360 -12.7690 -12.7690 -10.9948 -10.9948 -10.9938 -10.9938 -10.9398 -10.9398 -4.3316 -4.3316 -4.2439 -4.2439 -4.1990 -4.1990 -1.5841 -1.5841 -1.5696 -1.5696 -1.3219 -1.3219 -1.0767 -1.0767 -0.9999 -0.9999 -0.8369 -0.8369 -0.6972 -0.6972 -0.4570 -0.4570 -0.3951 -0.3951 -0.3285 -0.3285 -0.3133 -0.3133 -0.1673 -0.1673 0.1894 0.1894 0.3460 0.3460 0.4499 0.4499 0.5661 0.5661 0.6255 0.6255 0.7001 0.7001 0.7358 0.7358 0.7840 0.7840 0.8230 0.8230 3.4007 3.4007 3.6160 3.6160 k = 0.5000-0.0000 0.6124 ( 11516 PWs) bands (ev): -15.2664 -15.2664 -13.1727 -13.1727 -13.1524 -13.1524 -13.1473 -13.1473 -12.8348 -12.8348 -12.7699 -12.7699 -10.9943 -10.9943 -10.9943 -10.9943 -10.9398 -10.9398 -4.3317 -4.3317 -4.2437 -4.2437 -4.1993 -4.1993 -1.5795 -1.5795 -1.5701 -1.5701 -1.3241 -1.3241 -1.0781 -1.0781 -1.0011 -1.0011 -0.8367 -0.8367 -0.6977 -0.6977 -0.4537 -0.4537 -0.3955 -0.3955 -0.3286 -0.3286 -0.3152 -0.3152 -0.1687 -0.1687 0.1951 0.1951 0.3444 0.3444 0.4466 0.4466 0.5682 0.5682 0.6241 0.6241 0.7018 0.7018 0.7341 0.7341 0.7852 0.7852 0.8220 0.8220 3.4007 3.4007 3.6170 3.6170 k = 0.5000-0.0000 0.6124 ( 11516 PWs) bands (ev): -15.2664 -15.2664 -13.1727 -13.1727 -13.1524 -13.1524 -13.1473 -13.1473 -12.8348 -12.8348 -12.7699 -12.7699 -10.9943 -10.9943 -10.9943 -10.9943 -10.9398 -10.9398 -4.3317 -4.3317 -4.2437 -4.2437 -4.1993 -4.1993 -1.5795 -1.5795 -1.5701 -1.5701 -1.3241 -1.3241 -1.0781 -1.0781 -1.0011 -1.0011 -0.8367 -0.8367 -0.6977 -0.6977 -0.4537 -0.4537 -0.3955 -0.3955 -0.3286 -0.3286 -0.3152 -0.3152 -0.1687 -0.1687 0.1951 0.1951 0.3444 0.3444 0.4466 0.4466 0.5682 0.5682 0.6241 0.6241 0.7018 0.7018 0.7341 0.7341 0.7852 0.7852 0.8220 0.8220 3.4007 3.4007 3.6170 3.6170 k = 0.4886 0.0197 0.6124 ( 11528 PWs) bands (ev): -15.2664 -15.2664 -13.1737 -13.1737 -13.1521 -13.1521 -13.1465 -13.1465 -12.8353 -12.8353 -12.7695 -12.7695 -10.9951 -10.9951 -10.9940 -10.9940 -10.9395 -10.9395 -4.3327 -4.3327 -4.2436 -4.2436 -4.1984 -4.1984 -1.5838 -1.5838 -1.5678 -1.5678 -1.3226 -1.3226 -1.0778 -1.0778 -1.0033 -1.0033 -0.8352 -0.8352 -0.6960 -0.6960 -0.4573 -0.4573 -0.3955 -0.3955 -0.3321 -0.3321 -0.3098 -0.3098 -0.1659 -0.1659 0.1921 0.1921 0.3453 0.3453 0.4482 0.4482 0.5675 0.5675 0.6250 0.6250 0.7003 0.7003 0.7348 0.7348 0.7849 0.7849 0.8228 0.8228 3.3971 3.3971 3.6156 3.6156 k = 0.4773 0.0394 0.6124 ( 11525 PWs) bands (ev): -15.2665 -15.2665 -13.1759 -13.1759 -13.1519 -13.1519 -13.1438 -13.1438 -12.8367 -12.8367 -12.7683 -12.7683 -10.9964 -10.9964 -10.9936 -10.9936 -10.9388 -10.9388 -4.3356 -4.3356 -4.2432 -4.2432 -4.1962 -4.1962 -1.5928 -1.5928 -1.5647 -1.5647 -1.3185 -1.3185 -1.0776 -1.0776 -1.0087 -1.0087 -0.8311 -0.8311 -0.6908 -0.6908 -0.4651 -0.4651 -0.3972 -0.3972 -0.3374 -0.3374 -0.3009 -0.3009 -0.1566 -0.1566 0.1839 0.1839 0.3475 0.3475 0.4528 0.4528 0.5655 0.5655 0.6276 0.6276 0.6964 0.6964 0.7359 0.7359 0.7837 0.7837 0.8256 0.8256 3.3867 3.3867 3.6148 3.6148 k = 0.4659 0.0590 0.6124 ( 11525 PWs) bands (ev): -15.2666 -15.2666 -13.1788 -13.1788 -13.1520 -13.1520 -13.1399 -13.1399 -12.8389 -12.8389 -12.7666 -12.7666 -10.9982 -10.9982 -10.9933 -10.9933 -10.9377 -10.9377 -4.3400 -4.3400 -4.2422 -4.2422 -4.1929 -4.1929 -1.6036 -1.6036 -1.5625 -1.5625 -1.3118 -1.3118 -1.0793 -1.0793 -1.0149 -1.0149 -0.8251 -0.8251 -0.6828 -0.6828 -0.4743 -0.4743 -0.4012 -0.4012 -0.3418 -0.3418 -0.2940 -0.2940 -0.1410 -0.1410 0.1720 0.1720 0.3499 0.3499 0.4601 0.4601 0.5627 0.5627 0.6311 0.6311 0.6914 0.6914 0.7367 0.7367 0.7813 0.7813 0.8304 0.8304 3.3710 3.3710 3.6160 3.6160 k = 0.4545 0.0787 0.6124 ( 11527 PWs) bands (ev): -15.2667 -15.2667 -13.1818 -13.1818 -13.1523 -13.1523 -13.1355 -13.1355 -12.8415 -12.8415 -12.7646 -12.7646 -11.0002 -11.0002 -10.9930 -10.9930 -10.9366 -10.9366 -4.3454 -4.3454 -4.2408 -4.2408 -4.1891 -4.1891 -1.6150 -1.6150 -1.5616 -1.5616 -1.3030 -1.3030 -1.0851 -1.0851 -1.0194 -1.0194 -0.8176 -0.8176 -0.6730 -0.6730 -0.4835 -0.4835 -0.4070 -0.4070 -0.3455 -0.3455 -0.2896 -0.2896 -0.1208 -0.1208 0.1578 0.1578 0.3517 0.3517 0.4693 0.4693 0.5597 0.5597 0.6345 0.6345 0.6866 0.6866 0.7367 0.7367 0.7779 0.7779 0.8367 0.8367 3.3522 3.3522 3.6188 3.6188 k = 0.4432 0.0984 0.6124 ( 11531 PWs) bands (ev): -15.2669 -15.2669 -13.1846 -13.1846 -13.1526 -13.1526 -13.1311 -13.1311 -12.8443 -12.8443 -12.7624 -12.7624 -11.0022 -11.0022 -10.9927 -10.9927 -10.9354 -10.9354 -4.3512 -4.3512 -4.2392 -4.2392 -4.1851 -4.1851 -1.6263 -1.6263 -1.5615 -1.5615 -1.2923 -1.2923 -1.0956 -1.0956 -1.0212 -1.0212 -0.8088 -0.8088 -0.6627 -0.6627 -0.4918 -0.4918 -0.4138 -0.4138 -0.3491 -0.3491 -0.2865 -0.2865 -0.0987 -0.0987 0.1430 0.1430 0.3527 0.3527 0.4794 0.4794 0.5567 0.5567 0.6368 0.6368 0.6830 0.6830 0.7360 0.7360 0.7738 0.7738 0.8438 0.8438 3.3323 3.3323 3.6222 3.6222 k = 0.4318 0.1181 0.6124 ( 11529 PWs) bands (ev): -15.2670 -15.2670 -13.1872 -13.1872 -13.1528 -13.1528 -13.1270 -13.1270 -12.8471 -12.8471 -12.7604 -12.7604 -11.0041 -11.0041 -10.9925 -10.9925 -10.9343 -10.9343 -4.3568 -4.3568 -4.2375 -4.2375 -4.1812 -4.1812 -1.6369 -1.6369 -1.5621 -1.5621 -1.2801 -1.2801 -1.1097 -1.1097 -1.0211 -1.0211 -0.7988 -0.7988 -0.6532 -0.6532 -0.4985 -0.4985 -0.4209 -0.4209 -0.3532 -0.3532 -0.2834 -0.2834 -0.0769 -0.0769 0.1285 0.1285 0.3531 0.3531 0.4892 0.4892 0.5543 0.5543 0.6372 0.6372 0.6817 0.6817 0.7347 0.7347 0.7693 0.7693 0.8509 0.8509 3.3131 3.3131 3.6256 3.6256 k = 0.4205 0.1378 0.6124 ( 11515 PWs) bands (ev): -15.2671 -15.2671 -13.1893 -13.1893 -13.1531 -13.1531 -13.1232 -13.1232 -12.8497 -12.8497 -12.7585 -12.7585 -11.0058 -11.0058 -10.9923 -10.9923 -10.9333 -10.9333 -4.3619 -4.3619 -4.2361 -4.2361 -4.1776 -4.1776 -1.6461 -1.6461 -1.5630 -1.5630 -1.2666 -1.2666 -1.1259 -1.1259 -1.0202 -1.0202 -0.7882 -0.7882 -0.6459 -0.6459 -0.5029 -0.5029 -0.4279 -0.4279 -0.3579 -0.3579 -0.2799 -0.2799 -0.0573 -0.0573 0.1156 0.1156 0.3530 0.3530 0.4978 0.4978 0.5525 0.5525 0.6356 0.6356 0.6828 0.6828 0.7332 0.7332 0.7647 0.7647 0.8575 0.8575 3.2957 3.2957 3.6286 3.6286 k = 0.4091 0.1575 0.6124 ( 11515 PWs) bands (ev): -15.2672 -15.2672 -13.1910 -13.1910 -13.1533 -13.1533 -13.1202 -13.1202 -12.8519 -12.8519 -12.7570 -12.7570 -11.0071 -11.0071 -10.9921 -10.9921 -10.9325 -10.9325 -4.3662 -4.3662 -4.2349 -4.2349 -4.1746 -4.1746 -1.6538 -1.6538 -1.5639 -1.5639 -1.2520 -1.2520 -1.1432 -1.1432 -1.0193 -1.0193 -0.7778 -0.7778 -0.6414 -0.6414 -0.5047 -0.5047 -0.4344 -0.4344 -0.3626 -0.3626 -0.2762 -0.2762 -0.0413 -0.0413 0.1051 0.1051 0.3526 0.3526 0.5046 0.5046 0.5515 0.5515 0.6331 0.6331 0.6854 0.6854 0.7317 0.7317 0.7603 0.7603 0.8630 0.8630 3.2813 3.2813 3.6310 3.6310 k = 0.3977 0.1771 0.6124 ( 11515 PWs) bands (ev): -15.2673 -15.2673 -13.1923 -13.1923 -13.1534 -13.1534 -13.1179 -13.1179 -12.8536 -12.8536 -12.7558 -12.7558 -11.0082 -11.0082 -10.9920 -10.9920 -10.9319 -10.9319 -4.3694 -4.3694 -4.2340 -4.2340 -4.1723 -4.1723 -1.6594 -1.6594 -1.5648 -1.5648 -1.2369 -1.2369 -1.1605 -1.1605 -1.0186 -1.0186 -0.7688 -0.7688 -0.6396 -0.6396 -0.5043 -0.5043 -0.4399 -0.4399 -0.3667 -0.3667 -0.2729 -0.2729 -0.0298 -0.0298 0.0975 0.0975 0.3523 0.3523 0.5092 0.5092 0.5511 0.5511 0.6308 0.6308 0.6883 0.6883 0.7304 0.7304 0.7566 0.7566 0.8672 0.8672 3.2705 3.2705 3.6328 3.6328 k = 0.3864 0.1968 0.6124 ( 11510 PWs) bands (ev): -15.2674 -15.2674 -13.1931 -13.1931 -13.1535 -13.1535 -13.1165 -13.1165 -12.8547 -12.8547 -12.7551 -12.7551 -11.0088 -11.0088 -10.9919 -10.9919 -10.9315 -10.9315 -4.3714 -4.3714 -4.2334 -4.2334 -4.1709 -4.1709 -1.6629 -1.6629 -1.5654 -1.5654 -1.2224 -1.2224 -1.1764 -1.1764 -1.0182 -1.0182 -0.7626 -0.7626 -0.6394 -0.6394 -0.5030 -0.5030 -0.4437 -0.4437 -0.3696 -0.3696 -0.2706 -0.2706 -0.0230 -0.0230 0.0931 0.0931 0.3520 0.3520 0.5118 0.5118 0.5510 0.5510 0.6292 0.6292 0.6904 0.6904 0.7296 0.7296 0.7541 0.7541 0.8698 0.8698 3.2638 3.2638 3.6339 3.6339 k = 0.3750 0.2165 0.6124 ( 11494 PWs) bands (ev): -15.2674 -15.2674 -13.1933 -13.1933 -13.1535 -13.1535 -13.1160 -13.1160 -12.8551 -12.8551 -12.7548 -12.7548 -11.0090 -11.0090 -10.9919 -10.9919 -10.9314 -10.9314 -4.3720 -4.3720 -4.2332 -4.2332 -4.1704 -4.1704 -1.6640 -1.6640 -1.5656 -1.5656 -1.2143 -1.2143 -1.1850 -1.1850 -1.0181 -1.0181 -0.7603 -0.7603 -0.6395 -0.6395 -0.5024 -0.5024 -0.4451 -0.4451 -0.3706 -0.3706 -0.2697 -0.2697 -0.0208 -0.0208 0.0916 0.0916 0.3519 0.3519 0.5126 0.5126 0.5510 0.5510 0.6286 0.6286 0.6912 0.6912 0.7294 0.7294 0.7531 0.7531 0.8707 0.8707 3.2616 3.2616 3.6342 3.6342 k = 0.3750 0.2165 0.6124 ( 11494 PWs) bands (ev): -15.2674 -15.2674 -13.1933 -13.1933 -13.1535 -13.1535 -13.1160 -13.1160 -12.8551 -12.8551 -12.7548 -12.7548 -11.0090 -11.0090 -10.9919 -10.9919 -10.9314 -10.9314 -4.3720 -4.3720 -4.2332 -4.2332 -4.1704 -4.1704 -1.6640 -1.6640 -1.5656 -1.5656 -1.2143 -1.2143 -1.1850 -1.1850 -1.0181 -1.0181 -0.7603 -0.7603 -0.6395 -0.6395 -0.5024 -0.5024 -0.4451 -0.4451 -0.3706 -0.3706 -0.2697 -0.2697 -0.0208 -0.0208 0.0916 0.0916 0.3519 0.3519 0.5126 0.5126 0.5510 0.5510 0.6286 0.6286 0.6912 0.6912 0.7294 0.7294 0.7531 0.7531 0.8707 0.8707 3.2616 3.2616 3.6342 3.6342 k = 0.3633 0.2097 0.5932 ( 11490 PWs) bands (ev): -15.2677 -15.2677 -13.1991 -13.1991 -13.1528 -13.1528 -13.1117 -13.1117 -12.8473 -12.8473 -12.7599 -12.7599 -11.0129 -11.0129 -10.9923 -10.9923 -10.9289 -10.9289 -4.3819 -4.3819 -4.2342 -4.2342 -4.1637 -4.1637 -1.6560 -1.6560 -1.5451 -1.5451 -1.2218 -1.2218 -1.2095 -1.2095 -1.0406 -1.0406 -0.7476 -0.7476 -0.6410 -0.6410 -0.4946 -0.4946 -0.4474 -0.4474 -0.3801 -0.3801 -0.2613 -0.2613 -0.0050 -0.0050 0.1154 0.1154 0.3487 0.3487 0.5004 0.5004 0.5619 0.5619 0.6308 0.6308 0.6851 0.6851 0.7264 0.7264 0.7522 0.7522 0.8746 0.8746 3.2325 3.2325 3.6276 3.6276 k = 0.3516 0.2030 0.5741 ( 11516 PWs) bands (ev): -15.2682 -15.2682 -13.2045 -13.2045 -13.1520 -13.1520 -13.1073 -13.1073 -12.8396 -12.8396 -12.7650 -12.7650 -11.0176 -11.0176 -10.9927 -10.9927 -10.9261 -10.9261 -4.3919 -4.3919 -4.2365 -4.2365 -4.1560 -4.1560 -1.6490 -1.6490 -1.5289 -1.5289 -1.2335 -1.2335 -1.2240 -1.2240 -1.0631 -1.0631 -0.7335 -0.7335 -0.6505 -0.6505 -0.4879 -0.4879 -0.4505 -0.4505 -0.3807 -0.3807 -0.2493 -0.2493 0.0106 0.0106 0.1385 0.1385 0.3456 0.3456 0.4854 0.4854 0.5752 0.5752 0.6341 0.6341 0.6784 0.6784 0.7233 0.7233 0.7518 0.7518 0.8784 0.8784 3.2032 3.2032 3.6192 3.6192 k = 0.3398 0.1962 0.5550 ( 11522 PWs) bands (ev): -15.2688 -15.2688 -13.2093 -13.2093 -13.1512 -13.1512 -13.1030 -13.1030 -12.8320 -12.8320 -12.7700 -12.7700 -11.0229 -11.0229 -10.9931 -10.9931 -10.9230 -10.9230 -4.4016 -4.4016 -4.2399 -4.2399 -4.1479 -4.1479 -1.6435 -1.6435 -1.5187 -1.5187 -1.2569 -1.2569 -1.2194 -1.2194 -1.0843 -1.0843 -0.7187 -0.7187 -0.6674 -0.6674 -0.4828 -0.4828 -0.4509 -0.4509 -0.3756 -0.3756 -0.2336 -0.2336 0.0260 0.0260 0.1598 0.1598 0.3437 0.3437 0.4701 0.4701 0.5896 0.5896 0.6378 0.6378 0.6713 0.6713 0.7202 0.7202 0.7519 0.7519 0.8820 0.8820 3.1746 3.1746 3.6095 3.6095 k = 0.3281 0.1894 0.5358 ( 11514 PWs) bands (ev): -15.2694 -15.2694 -13.2135 -13.2135 -13.1503 -13.1503 -13.0988 -13.0988 -12.8246 -12.8246 -12.7748 -12.7748 -11.0289 -11.0289 -10.9934 -10.9934 -10.9197 -10.9197 -4.4109 -4.4109 -4.2441 -4.2441 -4.1402 -4.1402 -1.6401 -1.6401 -1.5155 -1.5155 -1.2794 -1.2794 -1.2073 -1.2073 -1.1037 -1.1037 -0.7067 -0.7067 -0.6865 -0.6865 -0.4791 -0.4791 -0.4472 -0.4472 -0.3677 -0.3677 -0.2142 -0.2142 0.0410 0.0410 0.1781 0.1781 0.3440 0.3440 0.4555 0.4555 0.6043 0.6043 0.6415 0.6415 0.6640 0.6640 0.7173 0.7173 0.7526 0.7526 0.8856 0.8856 3.1471 3.1471 3.5988 3.5988 k = 0.3164 0.1827 0.5167 ( 11518 PWs) bands (ev): -15.2703 -15.2703 -13.2171 -13.2171 -13.1495 -13.1495 -13.0948 -13.0948 -12.8174 -12.8174 -12.7793 -12.7793 -11.0356 -11.0356 -10.9938 -10.9938 -10.9163 -10.9163 -4.4196 -4.4196 -4.2488 -4.2488 -4.1332 -4.1332 -1.6393 -1.6393 -1.5190 -1.5190 -1.3010 -1.3010 -1.1885 -1.1885 -1.1200 -1.1200 -0.7213 -0.7213 -0.6818 -0.6818 -0.4766 -0.4766 -0.4404 -0.4404 -0.3587 -0.3587 -0.1914 -0.1914 0.0552 0.0552 0.1924 0.1924 0.3480 0.3480 0.4425 0.4425 0.6183 0.6183 0.6433 0.6433 0.6586 0.6586 0.7150 0.7150 0.7539 0.7539 0.8889 0.8889 3.1215 3.1215 3.5872 3.5872 k = 0.3047 0.1759 0.4976 ( 11510 PWs) bands (ev): -15.2712 -15.2712 -13.2199 -13.2199 -13.1486 -13.1486 -13.0912 -13.0912 -12.8104 -12.8104 -12.7834 -12.7834 -11.0429 -11.0429 -10.9941 -10.9941 -10.9128 -10.9128 -4.4275 -4.4275 -4.2540 -4.2540 -4.1275 -4.1275 -1.6414 -1.6414 -1.5280 -1.5280 -1.3216 -1.3216 -1.1659 -1.1659 -1.1312 -1.1312 -0.7474 -0.7474 -0.6662 -0.6662 -0.4747 -0.4747 -0.4319 -0.4319 -0.3493 -0.3493 -0.1657 -0.1657 0.0680 0.0680 0.2027 0.2027 0.3561 0.3561 0.4317 0.4317 0.6258 0.6258 0.6443 0.6443 0.6592 0.6592 0.7138 0.7138 0.7556 0.7556 0.8922 0.8922 3.0982 3.0982 3.5748 3.5748 k = 0.2930 0.1691 0.4784 ( 11520 PWs) bands (ev): -15.2723 -15.2723 -13.2219 -13.2219 -13.1477 -13.1477 -13.0880 -13.0880 -12.8037 -12.8037 -12.7869 -12.7869 -11.0508 -11.0508 -10.9944 -10.9944 -10.9093 -10.9093 -4.4346 -4.4346 -4.2595 -4.2595 -4.1233 -4.1233 -1.6466 -1.6466 -1.5412 -1.5412 -1.3416 -1.3416 -1.1537 -1.1537 -1.1244 -1.1244 -0.7732 -0.7732 -0.6498 -0.6498 -0.4737 -0.4737 -0.4225 -0.4225 -0.3398 -0.3398 -0.1379 -0.1379 0.0784 0.0784 0.2101 0.2101 0.3675 0.3675 0.4241 0.4241 0.6184 0.6184 0.6536 0.6536 0.6651 0.6651 0.7139 0.7139 0.7577 0.7577 0.8953 0.8953 3.0775 3.0775 3.5617 3.5617 k = 0.2812 0.1624 0.4593 ( 11516 PWs) bands (ev): -15.2736 -15.2736 -13.2231 -13.2231 -13.1468 -13.1468 -13.0854 -13.0854 -12.7972 -12.7972 -12.7898 -12.7898 -11.0593 -11.0593 -10.9946 -10.9946 -10.9059 -10.9059 -4.4406 -4.4406 -4.2652 -4.2652 -4.1210 -4.1210 -1.6550 -1.6550 -1.5573 -1.5573 -1.3610 -1.3610 -1.1564 -1.1564 -1.0964 -1.0964 -0.7964 -0.7964 -0.6331 -0.6331 -0.4735 -0.4735 -0.4124 -0.4124 -0.3304 -0.3304 -0.1087 -0.1087 0.0853 0.0853 0.2170 0.2170 0.3795 0.3795 0.4218 0.4218 0.6052 0.6052 0.6625 0.6625 0.6759 0.6759 0.7155 0.7155 0.7601 0.7601 0.8983 0.8983 3.0599 3.0599 3.5481 3.5481 k = 0.2695 0.1556 0.4401 ( 11526 PWs) bands (ev): -15.2750 -15.2750 -13.2235 -13.2235 -13.1459 -13.1459 -13.0833 -13.0833 -12.7919 -12.7919 -12.7911 -12.7911 -11.0683 -11.0683 -10.9948 -10.9948 -10.9025 -10.9025 -4.4456 -4.4456 -4.2711 -4.2711 -4.1206 -4.1206 -1.6663 -1.6663 -1.5757 -1.5757 -1.3803 -1.3803 -1.1582 -1.1582 -1.0642 -1.0642 -0.8157 -0.8157 -0.6165 -0.6165 -0.4743 -0.4743 -0.4021 -0.4021 -0.3212 -0.3212 -0.0791 -0.0791 0.0878 0.0878 0.2256 0.2256 0.3874 0.3874 0.4281 0.4281 0.5904 0.5904 0.6689 0.6689 0.6901 0.6901 0.7185 0.7185 0.7628 0.7628 0.9011 0.9011 3.0455 3.0455 3.5338 3.5338 k = 0.2578 0.1488 0.4210 ( 11528 PWs) bands (ev): -15.2765 -15.2765 -13.2231 -13.2231 -13.1450 -13.1450 -13.0820 -13.0820 -12.7932 -12.7932 -12.7852 -12.7852 -11.0778 -11.0778 -10.9950 -10.9950 -10.8992 -10.8992 -4.4495 -4.4495 -4.2771 -4.2771 -4.1224 -4.1224 -1.6803 -1.6803 -1.5956 -1.5956 -1.3997 -1.3997 -1.1567 -1.1567 -1.0315 -1.0315 -0.8300 -0.8300 -0.5999 -0.5999 -0.4760 -0.4760 -0.3915 -0.3915 -0.3123 -0.3123 -0.0500 -0.0500 0.0857 0.0857 0.2371 0.2371 0.3901 0.3901 0.4428 0.4428 0.5760 0.5760 0.6747 0.6747 0.7051 0.7051 0.7229 0.7229 0.7656 0.7656 0.9039 0.9039 3.0344 3.0344 3.5192 3.5192 k = 0.2461 0.1421 0.4019 ( 11524 PWs) bands (ev): -15.2782 -15.2782 -13.2219 -13.2219 -13.1441 -13.1441 -13.0815 -13.0815 -12.7937 -12.7937 -12.7797 -12.7797 -11.0877 -11.0877 -10.9951 -10.9951 -10.8960 -10.8960 -4.4522 -4.4522 -4.2832 -4.2832 -4.1263 -4.1263 -1.6963 -1.6963 -1.6169 -1.6169 -1.4197 -1.4197 -1.1513 -1.1513 -1.0001 -1.0001 -0.8384 -0.8384 -0.5833 -0.5833 -0.4786 -0.4786 -0.3808 -0.3808 -0.3037 -0.3037 -0.0228 -0.0228 0.0802 0.0802 0.2511 0.2511 0.3907 0.3907 0.4617 0.4617 0.5637 0.5637 0.6803 0.6803 0.7196 0.7196 0.7288 0.7288 0.7687 0.7687 0.9065 0.9065 3.0268 3.0268 3.5042 3.5042 k = 0.2344 0.1353 0.3827 ( 11532 PWs) bands (ev): -15.2800 -15.2800 -13.2199 -13.2199 -13.1433 -13.1433 -13.0817 -13.0817 -12.7932 -12.7932 -12.7744 -12.7744 -11.0980 -11.0980 -10.9952 -10.9952 -10.8929 -10.8929 -4.4538 -4.4538 -4.2892 -4.2892 -4.1324 -4.1324 -1.7140 -1.7140 -1.6391 -1.6391 -1.4405 -1.4405 -1.1420 -1.1420 -0.9715 -0.9715 -0.8399 -0.8399 -0.5667 -0.5667 -0.4819 -0.4819 -0.3703 -0.3703 -0.2956 -0.2956 0.0007 0.0007 0.0731 0.0731 0.2666 0.2666 0.3915 0.3915 0.4821 0.4821 0.5553 0.5553 0.6859 0.6859 0.7309 0.7309 0.7384 0.7384 0.7718 0.7718 0.9090 0.9090 3.0226 3.0226 3.4890 3.4890 k = 0.2227 0.1286 0.3636 ( 11514 PWs) bands (ev): -15.2819 -15.2819 -13.2172 -13.2172 -13.1424 -13.1424 -13.0826 -13.0826 -12.7920 -12.7920 -12.7695 -12.7695 -11.1087 -11.1087 -10.9952 -10.9952 -10.8901 -10.8901 -4.4542 -4.4542 -4.2952 -4.2952 -4.1405 -4.1405 -1.7327 -1.7327 -1.6621 -1.6621 -1.4622 -1.4622 -1.1286 -1.1286 -0.9471 -0.9471 -0.8339 -0.8339 -0.5499 -0.5499 -0.4857 -0.4857 -0.3599 -0.3599 -0.2878 -0.2878 0.0172 0.0172 0.0670 0.0670 0.2818 0.2818 0.3941 0.3941 0.5028 0.5028 0.5526 0.5526 0.6917 0.6917 0.7385 0.7385 0.7519 0.7519 0.7751 0.7751 0.9115 0.9115 3.0216 3.0216 3.4736 3.4736 k = 0.2109 0.1218 0.3445 ( 11524 PWs) bands (ev): -15.2839 -15.2839 -13.2138 -13.2138 -13.1416 -13.1416 -13.0842 -13.0842 -12.7899 -12.7899 -12.7649 -12.7649 -11.1197 -11.1197 -10.9952 -10.9952 -10.8873 -10.8873 -4.4537 -4.4537 -4.3012 -4.3012 -4.1505 -4.1505 -1.7520 -1.7520 -1.6858 -1.6858 -1.4849 -1.4849 -1.1111 -1.1111 -0.9277 -0.9277 -0.8208 -0.8208 -0.5333 -0.5333 -0.4894 -0.4894 -0.3497 -0.3497 -0.2805 -0.2805 0.0224 0.0224 0.0655 0.0655 0.2949 0.2949 0.4008 0.4008 0.5232 0.5232 0.5562 0.5562 0.6977 0.6977 0.7455 0.7455 0.7659 0.7659 0.7784 0.7784 0.9139 0.9139 3.0236 3.0236 3.4582 3.4582 k = 0.1992 0.1150 0.3253 ( 11536 PWs) bands (ev): -15.2860 -15.2860 -13.2097 -13.2097 -13.1408 -13.1408 -13.0864 -13.0864 -12.7871 -12.7871 -12.7606 -12.7606 -11.1309 -11.1309 -10.9952 -10.9952 -10.8848 -10.8848 -4.4521 -4.4521 -4.3070 -4.3070 -4.1622 -4.1622 -1.7716 -1.7716 -1.7098 -1.7098 -1.5082 -1.5082 -1.0897 -1.0897 -0.9124 -0.9124 -0.8023 -0.8023 -0.5186 -0.5186 -0.4911 -0.4911 -0.3401 -0.3401 -0.2737 -0.2737 0.0173 0.0173 0.0665 0.0665 0.3054 0.3054 0.4136 0.4136 0.5428 0.5428 0.5663 0.5663 0.7039 0.7039 0.7524 0.7524 0.7793 0.7793 0.7820 0.7820 0.9163 0.9163 3.0285 3.0285 3.4429 3.4429 k = 0.1875 0.1083 0.3062 ( 11526 PWs) bands (ev): -15.2881 -15.2881 -13.2051 -13.2051 -13.1401 -13.1401 -13.0892 -13.0892 -12.7836 -12.7836 -12.7566 -12.7566 -11.1423 -11.1423 -10.9951 -10.9951 -10.8824 -10.8824 -4.4497 -4.4497 -4.3126 -4.3126 -4.1754 -4.1754 -1.7912 -1.7912 -1.7339 -1.7339 -1.5321 -1.5321 -1.0647 -1.0647 -0.8997 -0.8997 -0.7810 -0.7810 -0.5120 -0.5120 -0.4844 -0.4844 -0.3310 -0.3310 -0.2673 -0.2673 0.0074 0.0074 0.0634 0.0634 0.3150 0.3150 0.4326 0.4326 0.5616 0.5616 0.5815 0.5815 0.7103 0.7103 0.7592 0.7592 0.7849 0.7849 0.7931 0.7931 0.9187 0.9187 3.0358 3.0358 3.4279 3.4279 k = 0.1758 0.1015 0.2870 ( 11510 PWs) bands (ev): -15.2903 -15.2903 -13.2000 -13.2000 -13.1394 -13.1394 -13.0924 -13.0924 -12.7797 -12.7797 -12.7529 -12.7529 -11.1537 -11.1537 -10.9949 -10.9949 -10.8802 -10.8802 -4.4465 -4.4465 -4.3180 -4.3180 -4.1896 -4.1896 -1.8104 -1.8104 -1.7579 -1.7579 -1.5560 -1.5560 -1.0363 -1.0363 -0.8881 -0.8881 -0.7589 -0.7589 -0.5142 -0.5142 -0.4684 -0.4684 -0.3226 -0.3226 -0.2613 -0.2613 -0.0046 -0.0046 0.0540 0.0540 0.3259 0.3259 0.4561 0.4561 0.5801 0.5801 0.6003 0.6003 0.7170 0.7170 0.7658 0.7658 0.7884 0.7884 0.8059 0.8059 0.9211 0.9211 3.0451 3.0451 3.4132 3.4132 k = 0.1641 0.0947 0.2679 ( 11530 PWs) bands (ev): -15.2924 -15.2924 -13.1945 -13.1945 -13.1387 -13.1387 -13.0959 -13.0959 -12.7753 -12.7753 -12.7495 -12.7495 -11.1651 -11.1651 -10.9948 -10.9948 -10.8782 -10.8782 -4.4427 -4.4427 -4.3232 -4.3232 -4.2047 -4.2047 -1.8291 -1.8291 -1.7815 -1.7815 -1.5798 -1.5798 -1.0051 -1.0051 -0.8770 -0.8770 -0.7374 -0.7374 -0.5191 -0.5191 -0.4495 -0.4495 -0.3151 -0.3151 -0.2559 -0.2559 -0.0185 -0.0185 0.0399 0.0399 0.3390 0.3390 0.4825 0.4825 0.5983 0.5983 0.6211 0.6211 0.7238 0.7238 0.7721 0.7721 0.7919 0.7919 0.8182 0.8182 0.9235 0.9235 3.0560 3.0560 3.3991 3.3991 k = 0.1523 0.0880 0.2488 ( 11544 PWs) bands (ev): -15.2946 -15.2946 -13.1888 -13.1888 -13.1381 -13.1381 -13.0997 -13.0997 -12.7707 -12.7707 -12.7464 -12.7464 -11.1764 -11.1764 -10.9946 -10.9946 -10.8763 -10.8763 -4.4385 -4.4385 -4.3280 -4.3280 -4.2203 -4.2203 -1.8472 -1.8472 -1.8045 -1.8045 -1.6029 -1.6029 -0.9717 -0.9717 -0.8659 -0.8659 -0.7171 -0.7171 -0.5249 -0.5249 -0.4296 -0.4296 -0.3086 -0.3086 -0.2510 -0.2510 -0.0354 -0.0354 0.0246 0.0246 0.3540 0.3540 0.5103 0.5103 0.6163 0.6163 0.6428 0.6428 0.7309 0.7309 0.7781 0.7781 0.7954 0.7954 0.8301 0.8301 0.9260 0.9260 3.0680 3.0680 3.3857 3.3857 k = 0.1406 0.0812 0.2296 ( 11548 PWs) bands (ev): -15.2967 -15.2967 -13.1828 -13.1828 -13.1375 -13.1375 -13.1036 -13.1036 -12.7659 -12.7659 -12.7436 -12.7436 -11.1875 -11.1875 -10.9944 -10.9944 -10.8746 -10.8746 -4.4341 -4.4341 -4.3324 -4.3324 -4.2361 -4.2361 -1.8643 -1.8643 -1.8268 -1.8268 -1.6253 -1.6253 -0.9369 -0.9369 -0.8545 -0.8545 -0.6983 -0.6983 -0.5311 -0.5311 -0.4099 -0.4099 -0.3032 -0.3032 -0.2467 -0.2467 -0.0569 -0.0569 0.0119 0.0119 0.3703 0.3703 0.5385 0.5385 0.6335 0.6335 0.6649 0.6649 0.7383 0.7383 0.7836 0.7836 0.7989 0.7989 0.8416 0.8416 0.9285 0.9285 3.0804 3.0804 3.3734 3.3734 k = 0.1289 0.0744 0.2105 ( 11533 PWs) bands (ev): -15.2988 -15.2988 -13.1768 -13.1768 -13.1369 -13.1369 -13.1075 -13.1075 -12.7610 -12.7610 -12.7411 -12.7411 -11.1982 -11.1982 -10.9942 -10.9942 -10.8730 -10.8730 -4.4296 -4.4296 -4.3363 -4.3363 -4.2517 -4.2517 -1.8806 -1.8806 -1.8480 -1.8480 -1.6465 -1.6465 -0.9018 -0.9018 -0.8423 -0.8423 -0.6812 -0.6812 -0.5376 -0.5376 -0.3909 -0.3909 -0.2990 -0.2990 -0.2428 -0.2428 -0.0827 -0.0827 0.0034 0.0034 0.3870 0.3870 0.5665 0.5665 0.6498 0.6498 0.6865 0.6865 0.7460 0.7460 0.7888 0.7888 0.8025 0.8025 0.8530 0.8530 0.9310 0.9310 3.0925 3.0925 3.3624 3.3624 k = 0.1172 0.0677 0.1914 ( 11529 PWs) bands (ev): -15.3008 -15.3008 -13.1708 -13.1708 -13.1364 -13.1364 -13.1113 -13.1113 -12.7562 -12.7562 -12.7388 -12.7388 -11.2085 -11.2085 -10.9940 -10.9940 -10.8716 -10.8716 -4.4254 -4.4254 -4.3397 -4.3397 -4.2668 -4.2668 -1.8957 -1.8957 -1.8680 -1.8680 -1.6664 -1.6664 -0.8685 -0.8685 -0.8278 -0.8278 -0.6658 -0.6658 -0.5443 -0.5443 -0.3736 -0.3736 -0.2959 -0.2959 -0.2394 -0.2394 -0.1107 -0.1107 -0.0013 -0.0013 0.4036 0.4036 0.5934 0.5934 0.6649 0.6649 0.7070 0.7070 0.7540 0.7540 0.7936 0.7936 0.8061 0.8061 0.8643 0.8643 0.9335 0.9335 3.1037 3.1037 3.3529 3.3529 k = 0.1055 0.0609 0.1722 ( 11535 PWs) bands (ev): -15.3027 -15.3027 -13.1650 -13.1650 -13.1360 -13.1360 -13.1150 -13.1150 -12.7515 -12.7515 -12.7367 -12.7367 -11.2182 -11.2182 -10.9937 -10.9937 -10.8704 -10.8704 -4.4216 -4.4216 -4.3425 -4.3425 -4.2810 -4.2810 -1.9097 -1.9097 -1.8867 -1.8867 -1.6848 -1.6848 -0.8416 -0.8416 -0.8067 -0.8067 -0.6520 -0.6520 -0.5513 -0.5513 -0.3589 -0.3589 -0.2939 -0.2939 -0.2364 -0.2364 -0.1389 -0.1389 -0.0031 -0.0031 0.4196 0.4196 0.6189 0.6189 0.6788 0.6788 0.7255 0.7255 0.7623 0.7623 0.7981 0.7981 0.8097 0.8097 0.8756 0.8756 0.9360 0.9360 3.1132 3.1132 3.3453 3.3453 k = 0.0938 0.0541 0.1531 ( 11537 PWs) bands (ev): -15.3044 -15.3044 -13.1595 -13.1595 -13.1356 -13.1356 -13.1184 -13.1184 -12.7471 -12.7471 -12.7349 -12.7349 -11.2273 -11.2273 -10.9935 -10.9935 -10.8692 -10.8692 -4.4185 -4.4185 -4.3445 -4.3445 -4.2942 -4.2942 -1.9224 -1.9224 -1.9039 -1.9039 -1.7016 -1.7016 -0.8234 -0.8234 -0.7775 -0.7775 -0.6399 -0.6399 -0.5585 -0.5585 -0.3476 -0.3476 -0.2929 -0.2929 -0.2338 -0.2338 -0.1652 -0.1652 -0.0026 -0.0026 0.4346 0.4346 0.6425 0.6425 0.6911 0.6911 0.7418 0.7418 0.7708 0.7708 0.8025 0.8025 0.8132 0.8132 0.8870 0.8870 0.9384 0.9384 3.1202 3.1202 3.3399 3.3399 k = 0.0820 0.0474 0.1340 ( 11535 PWs) bands (ev): -15.3060 -15.3060 -13.1544 -13.1544 -13.1352 -13.1352 -13.1215 -13.1215 -12.7431 -12.7431 -12.7334 -12.7334 -11.2356 -11.2356 -10.9933 -10.9933 -10.8683 -10.8683 -4.4163 -4.4163 -4.3458 -4.3458 -4.3061 -4.3061 -1.9339 -1.9339 -1.9194 -1.9194 -1.7166 -1.7166 -0.8093 -0.8093 -0.7457 -0.7457 -0.6296 -0.6296 -0.5657 -0.5657 -0.3405 -0.3405 -0.2932 -0.2932 -0.2316 -0.2316 -0.1878 -0.1878 -0.0005 -0.0005 0.4484 0.4484 0.6637 0.6637 0.7017 0.7017 0.7557 0.7557 0.7791 0.7791 0.8070 0.8070 0.8165 0.8165 0.8984 0.8984 0.9406 0.9406 3.1245 3.1245 3.3367 3.3367 k = 0.0703 0.0406 0.1148 ( 11535 PWs) bands (ev): -15.3075 -15.3075 -13.1499 -13.1499 -13.1347 -13.1347 -13.1242 -13.1242 -12.7394 -12.7394 -12.7321 -12.7321 -11.2431 -11.2431 -10.9931 -10.9931 -10.8674 -10.8674 -4.4150 -4.4150 -4.3464 -4.3464 -4.3164 -4.3164 -1.9439 -1.9439 -1.9331 -1.9331 -1.7298 -1.7298 -0.7962 -0.7962 -0.7153 -0.7153 -0.6212 -0.6212 -0.5723 -0.5723 -0.3375 -0.3375 -0.2965 -0.2965 -0.2296 -0.2296 -0.2042 -0.2042 0.0027 0.0027 0.4607 0.4607 0.6824 0.6824 0.7107 0.7107 0.7675 0.7675 0.7866 0.7866 0.8117 0.8117 0.8196 0.8196 0.9096 0.9096 0.9425 0.9425 3.1257 3.1257 3.3357 3.3357 k = 0.0586 0.0338 0.0957 ( 11551 PWs) bands (ev): -15.3087 -15.3087 -13.1461 -13.1461 -13.1343 -13.1343 -13.1265 -13.1265 -12.7362 -12.7362 -12.7310 -12.7310 -11.2496 -11.2496 -10.9929 -10.9929 -10.8667 -10.8667 -4.4146 -4.4146 -4.3463 -4.3463 -4.3251 -4.3251 -1.9525 -1.9525 -1.9449 -1.9449 -1.7410 -1.7410 -0.7833 -0.7833 -0.6889 -0.6889 -0.6147 -0.6147 -0.5773 -0.5773 -0.3376 -0.3376 -0.3041 -0.3041 -0.2278 -0.2278 -0.2136 -0.2136 0.0064 0.0064 0.4714 0.4714 0.6982 0.6982 0.7180 0.7180 0.7774 0.7774 0.7928 0.7928 0.8164 0.8164 0.8226 0.8226 0.9201 0.9201 0.9443 0.9443 3.1243 3.1243 3.3364 3.3364 k = 0.0469 0.0271 0.0765 ( 11545 PWs) bands (ev): -15.3097 -15.3097 -13.1433 -13.1433 -13.1336 -13.1336 -13.1282 -13.1282 -12.7335 -12.7335 -12.7301 -12.7301 -11.2550 -11.2550 -10.9928 -10.9928 -10.8662 -10.8662 -4.4148 -4.4148 -4.3459 -4.3459 -4.3321 -4.3321 -1.9596 -1.9596 -1.9547 -1.9547 -1.7503 -1.7503 -0.7704 -0.7704 -0.6700 -0.6700 -0.6085 -0.6085 -0.5796 -0.5796 -0.3395 -0.3395 -0.3152 -0.3152 -0.2257 -0.2257 -0.2175 -0.2175 0.0101 0.0101 0.4804 0.4804 0.7111 0.7111 0.7237 0.7237 0.7855 0.7855 0.7977 0.7977 0.8211 0.8211 0.8253 0.8253 0.9295 0.9295 0.9457 0.9457 3.1210 3.1210 3.3383 3.3383 k = 0.0352 0.0203 0.0574 ( 11551 PWs) bands (ev): -15.3105 -15.3105 -13.1416 -13.1416 -13.1327 -13.1327 -13.1295 -13.1295 -12.7313 -12.7313 -12.7294 -12.7294 -11.2593 -11.2593 -10.9926 -10.9926 -10.8657 -10.8657 -4.4155 -4.4155 -4.3452 -4.3452 -4.3374 -4.3374 -1.9651 -1.9651 -1.9623 -1.9623 -1.7575 -1.7575 -0.7578 -0.7578 -0.6622 -0.6622 -0.5996 -0.5996 -0.5796 -0.5796 -0.3422 -0.3422 -0.3271 -0.3271 -0.2233 -0.2233 -0.2187 -0.2187 0.0135 0.0135 0.4874 0.4874 0.7209 0.7209 0.7280 0.7280 0.7918 0.7918 0.8013 0.8013 0.8252 0.8252 0.8277 0.8277 0.9373 0.9373 0.9468 0.9468 3.1168 3.1168 3.3406 3.3406 k = 0.0234 0.0135 0.0383 ( 11575 PWs) bands (ev): -15.3111 -15.3111 -13.1407 -13.1407 -13.1318 -13.1318 -13.1303 -13.1303 -12.7298 -12.7298 -12.7289 -12.7289 -11.2624 -11.2624 -10.9925 -10.9925 -10.8654 -10.8654 -4.4162 -4.4162 -4.3446 -4.3446 -4.3411 -4.3411 -1.9691 -1.9691 -1.9679 -1.9679 -1.7627 -1.7627 -0.7462 -0.7462 -0.6634 -0.6634 -0.5887 -0.5887 -0.5784 -0.5784 -0.3447 -0.3447 -0.3375 -0.3375 -0.2210 -0.2210 -0.2190 -0.2190 0.0162 0.0162 0.4925 0.4925 0.7279 0.7279 0.7310 0.7310 0.7962 0.7962 0.8038 0.8038 0.8285 0.8285 0.8296 0.8296 0.9432 0.9432 0.9475 0.9475 3.1129 3.1129 3.3427 3.3427 k = 0.0117 0.0068 0.0191 ( 11575 PWs) bands (ev): -15.3115 -15.3115 -13.1404 -13.1404 -13.1311 -13.1311 -13.1307 -13.1307 -12.7289 -12.7289 -12.7286 -12.7286 -11.2643 -11.2643 -10.9925 -10.9925 -10.8652 -10.8652 -4.4168 -4.4168 -4.3442 -4.3442 -4.3433 -4.3433 -1.9715 -1.9715 -1.9712 -1.9712 -1.7659 -1.7659 -0.7374 -0.7374 -0.6678 -0.6678 -0.5801 -0.5801 -0.5774 -0.5774 -0.3465 -0.3465 -0.3446 -0.3446 -0.2195 -0.2195 -0.2189 -0.2189 0.0179 0.0179 0.4955 0.4955 0.7320 0.7320 0.7327 0.7327 0.7988 0.7988 0.8052 0.8052 0.8307 0.8307 0.8309 0.8309 0.9469 0.9469 0.9480 0.9480 3.1101 3.1101 3.3442 3.3442 k = 0.0000 0.0000 0.0000 ( 11575 PWs) bands (ev): -15.3116 -15.3116 -13.1403 -13.1403 -13.1308 -13.1308 -13.1308 -13.1308 -12.7285 -12.7285 -12.7285 -12.7285 -11.2649 -11.2649 -10.9925 -10.9925 -10.8651 -10.8651 -4.4170 -4.4170 -4.3440 -4.3440 -4.3440 -4.3440 -1.9723 -1.9723 -1.9723 -1.9723 -1.7669 -1.7669 -0.7339 -0.7339 -0.6700 -0.6700 -0.5770 -0.5770 -0.5770 -0.5770 -0.3471 -0.3471 -0.3471 -0.3471 -0.2189 -0.2189 -0.2189 -0.2189 0.0185 0.0185 0.4965 0.4965 0.7333 0.7333 0.7333 0.7333 0.7996 0.7996 0.8057 0.8057 0.8314 0.8314 0.8314 0.8314 0.9481 0.9481 0.9481 0.9481 3.1091 3.1091 3.3448 3.3448 k = 0.0000 0.0000 0.0000 ( 11575 PWs) bands (ev): -15.3116 -15.3116 -13.1403 -13.1403 -13.1308 -13.1308 -13.1308 -13.1308 -12.7285 -12.7285 -12.7285 -12.7285 -11.2649 -11.2649 -10.9925 -10.9925 -10.8651 -10.8651 -4.4170 -4.4170 -4.3440 -4.3440 -4.3440 -4.3440 -1.9723 -1.9723 -1.9723 -1.9723 -1.7669 -1.7669 -0.7339 -0.7339 -0.6700 -0.6700 -0.5770 -0.5770 -0.5770 -0.5770 -0.3471 -0.3471 -0.3471 -0.3471 -0.2189 -0.2189 -0.2189 -0.2189 0.0185 0.0185 0.4965 0.4965 0.7333 0.7333 0.7333 0.7333 0.7996 0.7996 0.8057 0.8057 0.8314 0.8314 0.8314 0.8314 0.9481 0.9481 0.9481 0.9481 3.1091 3.1091 3.3448 3.3448 k = 0.0185 0.0107 0.0076 ( 11575 PWs) bands (ev): -15.3115 -15.3115 -13.1404 -13.1404 -13.1311 -13.1311 -13.1307 -13.1307 -12.7287 -12.7287 -12.7287 -12.7287 -11.2643 -11.2643 -10.9925 -10.9925 -10.8652 -10.8652 -4.4168 -4.4168 -4.3442 -4.3442 -4.3433 -4.3433 -1.9716 -1.9716 -1.9713 -1.9713 -1.7659 -1.7659 -0.7372 -0.7372 -0.6679 -0.6679 -0.5798 -0.5798 -0.5775 -0.5775 -0.3463 -0.3463 -0.3450 -0.3450 -0.2193 -0.2193 -0.2190 -0.2190 0.0179 0.0179 0.4956 0.4956 0.7324 0.7324 0.7325 0.7325 0.7988 0.7988 0.8052 0.8052 0.8307 0.8307 0.8310 0.8310 0.9469 0.9469 0.9480 0.9480 3.1100 3.1100 3.3441 3.3441 k = 0.0370 0.0214 0.0151 ( 11575 PWs) bands (ev): -15.3112 -15.3112 -13.1407 -13.1407 -13.1318 -13.1318 -13.1302 -13.1302 -12.7293 -12.7293 -12.7293 -12.7293 -11.2626 -11.2626 -10.9925 -10.9925 -10.8654 -10.8654 -4.4163 -4.4163 -4.3448 -4.3448 -4.3411 -4.3411 -1.9692 -1.9692 -1.9683 -1.9683 -1.7630 -1.7630 -0.7455 -0.7455 -0.6638 -0.6638 -0.5883 -0.5883 -0.5782 -0.5782 -0.3441 -0.3441 -0.3389 -0.3389 -0.2205 -0.2205 -0.2194 -0.2194 0.0163 0.0163 0.4927 0.4927 0.7294 0.7294 0.7299 0.7299 0.7964 0.7964 0.8039 0.8039 0.8286 0.8286 0.8298 0.8298 0.9433 0.9433 0.9478 0.9478 3.1125 3.1125 3.3423 3.3423 k = 0.0556 0.0321 0.0227 ( 11557 PWs) bands (ev): -15.3106 -15.3106 -13.1417 -13.1417 -13.1325 -13.1325 -13.1295 -13.1295 -12.7303 -12.7303 -12.7303 -12.7303 -11.2597 -11.2597 -10.9926 -10.9926 -10.8657 -10.8657 -4.4157 -4.4157 -4.3454 -4.3454 -4.3374 -4.3374 -1.9653 -1.9653 -1.9632 -1.9632 -1.7581 -1.7581 -0.7563 -0.7563 -0.6617 -0.6617 -0.6016 -0.6016 -0.5771 -0.5771 -0.3416 -0.3416 -0.3290 -0.3290 -0.2218 -0.2218 -0.2201 -0.2201 0.0139 0.0139 0.4880 0.4880 0.7244 0.7244 0.7256 0.7256 0.7920 0.7920 0.8019 0.8019 0.8254 0.8254 0.8281 0.8281 0.9376 0.9376 0.9473 0.9473 3.1159 3.1159 3.3401 3.3401 k = 0.0741 0.0428 0.0302 ( 11539 PWs) bands (ev): -15.3098 -15.3098 -13.1439 -13.1439 -13.1326 -13.1326 -13.1285 -13.1285 -12.7316 -12.7316 -12.7316 -12.7316 -11.2556 -11.2556 -10.9927 -10.9927 -10.8661 -10.8661 -4.4154 -4.4154 -4.3457 -4.3457 -4.3324 -4.3324 -1.9600 -1.9600 -1.9562 -1.9562 -1.7514 -1.7514 -0.7680 -0.7680 -0.6650 -0.6650 -0.6191 -0.6191 -0.5724 -0.5724 -0.3401 -0.3401 -0.3160 -0.3160 -0.2226 -0.2226 -0.2211 -0.2211 0.0108 0.0108 0.4816 0.4816 0.7172 0.7172 0.7196 0.7196 0.7856 0.7856 0.7992 0.7992 0.8210 0.8210 0.8261 0.8261 0.9300 0.9300 0.9466 0.9466 3.1187 3.1187 3.3388 3.3388 k = 0.0926 0.0535 0.0378 ( 11542 PWs) bands (ev): -15.3089 -15.3089 -13.1473 -13.1473 -13.1321 -13.1321 -13.1272 -13.1272 -12.7333 -12.7333 -12.7333 -12.7333 -11.2506 -11.2506 -10.9929 -10.9929 -10.8666 -10.8666 -4.4160 -4.4160 -4.3452 -4.3452 -4.3260 -4.3260 -1.9531 -1.9531 -1.9472 -1.9472 -1.7428 -1.7428 -0.7798 -0.7798 -0.6743 -0.6743 -0.6400 -0.6400 -0.5639 -0.5639 -0.3412 -0.3412 -0.3006 -0.3006 -0.2224 -0.2224 -0.2218 -0.2218 0.0075 0.0075 0.4734 0.4734 0.7077 0.7077 0.7118 0.7118 0.7768 0.7768 0.7961 0.7961 0.8155 0.8155 0.8241 0.8241 0.9210 0.9210 0.9458 0.9458 3.1190 3.1190 3.3401 3.3401 k = 0.1111 0.0642 0.0454 ( 11530 PWs) bands (ev): -15.3077 -15.3077 -13.1518 -13.1518 -13.1309 -13.1309 -13.1256 -13.1256 -12.7353 -12.7353 -12.7353 -12.7353 -11.2445 -11.2445 -10.9930 -10.9930 -10.8673 -10.8673 -4.4179 -4.4179 -4.3432 -4.3432 -4.3183 -4.3183 -1.9448 -1.9448 -1.9363 -1.9363 -1.7324 -1.7324 -0.7915 -0.7915 -0.6884 -0.6884 -0.6637 -0.6637 -0.5530 -0.5530 -0.3461 -0.3461 -0.2835 -0.2835 -0.2238 -0.2238 -0.2185 -0.2185 0.0044 0.0044 0.4638 0.4638 0.6958 0.6958 0.7024 0.7024 0.7656 0.7656 0.7923 0.7923 0.8092 0.8092 0.8224 0.8224 0.9111 0.9111 0.9446 0.9446 3.1149 3.1149 3.3460 3.3460 k = 0.1296 0.0748 0.0529 ( 11530 PWs) bands (ev): -15.3064 -15.3064 -13.1573 -13.1573 -13.1294 -13.1294 -13.1238 -13.1238 -12.7376 -12.7376 -12.7376 -12.7376 -11.2376 -11.2376 -10.9932 -10.9932 -10.8681 -10.8681 -4.4216 -4.4216 -4.3394 -4.3394 -4.3095 -4.3095 -1.9352 -1.9352 -1.9236 -1.9236 -1.7202 -1.7202 -0.8029 -0.8029 -0.7058 -0.7058 -0.6895 -0.6895 -0.5414 -0.5414 -0.3554 -0.3554 -0.2668 -0.2668 -0.2237 -0.2237 -0.2124 -0.2124 0.0021 0.0021 0.4529 0.4529 0.6816 0.6816 0.6914 0.6914 0.7519 0.7519 0.7869 0.7869 0.8028 0.8028 0.8211 0.8211 0.9010 0.9010 0.9433 0.9433 3.1049 3.1049 3.3575 3.3575 k = 0.1481 0.0855 0.0605 ( 11527 PWs) bands (ev): -15.3049 -15.3049 -13.1634 -13.1634 -13.1275 -13.1275 -13.1217 -13.1217 -12.7403 -12.7403 -12.7402 -12.7402 -11.2298 -11.2298 -10.9934 -10.9934 -10.8690 -10.8690 -4.4271 -4.4271 -4.3336 -4.3336 -4.2994 -4.2994 -1.9243 -1.9243 -1.9092 -1.9092 -1.7064 -1.7064 -0.8141 -0.8141 -0.7253 -0.7253 -0.7169 -0.7169 -0.5303 -0.5303 -0.3691 -0.3691 -0.2554 -0.2554 -0.2174 -0.2174 -0.2037 -0.2037 0.0009 0.0009 0.4409 0.4409 0.6653 0.6653 0.6790 0.6790 0.7359 0.7359 0.7786 0.7786 0.7973 0.7973 0.8203 0.8203 0.8912 0.8912 0.9417 0.9417 3.0887 3.0887 3.3750 3.3750 k = 0.1667 0.0962 0.0680 ( 11540 PWs) bands (ev): -15.3032 -15.3032 -13.1702 -13.1702 -13.1253 -13.1253 -13.1194 -13.1194 -12.7432 -12.7432 -12.7431 -12.7431 -11.2214 -11.2214 -10.9936 -10.9936 -10.8700 -10.8700 -4.4343 -4.4343 -4.3261 -4.3261 -4.2884 -4.2884 -1.9123 -1.9123 -1.8931 -1.8931 -1.6911 -1.6911 -0.8254 -0.8254 -0.7457 -0.7457 -0.7454 -0.7454 -0.5206 -0.5206 -0.3866 -0.3866 -0.2534 -0.2534 -0.2011 -0.2011 -0.1929 -0.1929 0.0012 0.0012 0.4281 0.4281 0.6472 0.6472 0.6655 0.6655 0.7176 0.7176 0.7667 0.7667 0.7935 0.7935 0.8200 0.8200 0.8823 0.8823 0.9399 0.9399 3.0667 3.0667 3.3978 3.3978 k = 0.1852 0.1069 0.0756 ( 11519 PWs) bands (ev): -15.3015 -15.3015 -13.1774 -13.1774 -13.1229 -13.1229 -13.1170 -13.1170 -12.7464 -12.7464 -12.7463 -12.7463 -11.2124 -11.2124 -10.9938 -10.9938 -10.8711 -10.8711 -4.4427 -4.4427 -4.3170 -4.3170 -4.2765 -4.2765 -1.8992 -1.8992 -1.8754 -1.8754 -1.6744 -1.6744 -0.8375 -0.8375 -0.7746 -0.7746 -0.7662 -0.7662 -0.5134 -0.5134 -0.4075 -0.4075 -0.2563 -0.2563 -0.1804 -0.1804 -0.1792 -0.1792 0.0034 0.0034 0.4148 0.4148 0.6274 0.6274 0.6509 0.6509 0.6973 0.6973 0.7519 0.7519 0.7906 0.7906 0.8201 0.8201 0.8744 0.8744 0.9378 0.9378 3.0400 3.0400 3.4247 3.4247 k = 0.2037 0.1176 0.0832 ( 11531 PWs) bands (ev): -15.2996 -15.2996 -13.1850 -13.1850 -13.1203 -13.1203 -13.1143 -13.1143 -12.7497 -12.7497 -12.7496 -12.7496 -11.2029 -11.2029 -10.9940 -10.9940 -10.8724 -10.8724 -4.4522 -4.4522 -4.3067 -4.3067 -4.2638 -4.2638 -1.8853 -1.8853 -1.8563 -1.8563 -1.6564 -1.6564 -0.8510 -0.8510 -0.8039 -0.8039 -0.7855 -0.7855 -0.5094 -0.5094 -0.4312 -0.4312 -0.2604 -0.2604 -0.1667 -0.1667 -0.1553 -0.1553 0.0075 0.0075 0.4014 0.4014 0.6064 0.6064 0.6355 0.6355 0.6753 0.6753 0.7349 0.7349 0.7884 0.7884 0.8207 0.8207 0.8674 0.8674 0.9355 0.9355 3.0094 3.0094 3.4547 3.4547 k = 0.2222 0.1283 0.0907 ( 11519 PWs) bands (ev): -15.2977 -15.2977 -13.1928 -13.1928 -13.1175 -13.1175 -13.1115 -13.1115 -12.7532 -12.7532 -12.7532 -12.7532 -11.1931 -11.1931 -10.9941 -10.9941 -10.8737 -10.8737 -4.4624 -4.4624 -4.2955 -4.2955 -4.2505 -4.2505 -1.8706 -1.8706 -1.8358 -1.8358 -1.6373 -1.6373 -0.8667 -0.8667 -0.8330 -0.8330 -0.8026 -0.8026 -0.5093 -0.5093 -0.4574 -0.4574 -0.2636 -0.2636 -0.1520 -0.1520 -0.1310 -0.1310 0.0137 0.0137 0.3883 0.3883 0.5842 0.5842 0.6196 0.6196 0.6518 0.6518 0.7165 0.7165 0.7865 0.7865 0.8217 0.8217 0.8613 0.8613 0.9330 0.9330 2.9760 2.9760 3.4867 3.4867 k = 0.2407 0.1390 0.0983 ( 11513 PWs) bands (ev): -15.2957 -15.2957 -13.2007 -13.2007 -13.1147 -13.1147 -13.1086 -13.1086 -12.7569 -12.7569 -12.7568 -12.7568 -11.1831 -11.1831 -10.9942 -10.9942 -10.8752 -10.8752 -4.4731 -4.4731 -4.2835 -4.2835 -4.2367 -4.2367 -1.8553 -1.8553 -1.8143 -1.8143 -1.6173 -1.6173 -0.8849 -0.8849 -0.8613 -0.8613 -0.8169 -0.8169 -0.5137 -0.5137 -0.4856 -0.4856 -0.2648 -0.2648 -0.1365 -0.1365 -0.1074 -0.1074 0.0216 0.0216 0.3759 0.3759 0.5612 0.5612 0.6031 0.6031 0.6275 0.6275 0.6969 0.6969 0.7849 0.7849 0.8230 0.8230 0.8559 0.8559 0.9302 0.9302 2.9405 2.9405 3.5200 3.5200 k = 0.2593 0.1497 0.1058 ( 11516 PWs) bands (ev): -15.2937 -15.2937 -13.2087 -13.2087 -13.1117 -13.1117 -13.1056 -13.1056 -12.7606 -12.7606 -12.7606 -12.7606 -11.1731 -11.1731 -10.9943 -10.9943 -10.8768 -10.8768 -4.4840 -4.4840 -4.2711 -4.2711 -4.2227 -4.2227 -1.8398 -1.8398 -1.7917 -1.7917 -1.5968 -1.5968 -0.9049 -0.9049 -0.8883 -0.8883 -0.8290 -0.8290 -0.5227 -0.5227 -0.5157 -0.5157 -0.2634 -0.2634 -0.1203 -0.1203 -0.0853 -0.0853 0.0311 0.0311 0.3647 0.3647 0.5376 0.5376 0.5865 0.5865 0.6026 0.6026 0.6767 0.6767 0.7837 0.7837 0.8247 0.8247 0.8511 0.8511 0.9272 0.9272 2.9036 2.9036 3.5538 3.5538 k = 0.2778 0.1604 0.1134 ( 11531 PWs) bands (ev): -15.2917 -15.2917 -13.2165 -13.2165 -13.1087 -13.1087 -13.1026 -13.1026 -12.7644 -12.7644 -12.7643 -12.7643 -11.1631 -11.1631 -10.9943 -10.9943 -10.8785 -10.8785 -4.4949 -4.4949 -4.2585 -4.2585 -4.2086 -4.2086 -1.8242 -1.8242 -1.7683 -1.7683 -1.5759 -1.5759 -0.9256 -0.9256 -0.9135 -0.9135 -0.8396 -0.8396 -0.5472 -0.5472 -0.5360 -0.5360 -0.2592 -0.2592 -0.1036 -0.1036 -0.0656 -0.0656 0.0419 0.0419 0.3553 0.3553 0.5136 0.5136 0.5698 0.5698 0.5780 0.5780 0.6561 0.6561 0.7826 0.7826 0.8266 0.8266 0.8466 0.8466 0.9241 0.9241 2.8660 2.8660 3.5874 3.5874 k = 0.2963 0.1711 0.1210 ( 11540 PWs) bands (ev): -15.2898 -15.2898 -13.2242 -13.2242 -13.1057 -13.1057 -13.0995 -13.0995 -12.7682 -12.7682 -12.7681 -12.7681 -11.1533 -11.1533 -10.9943 -10.9943 -10.8803 -10.8803 -4.5057 -4.5057 -4.2459 -4.2459 -4.1945 -4.1945 -1.8087 -1.8087 -1.7444 -1.7444 -1.5550 -1.5550 -0.9460 -0.9460 -0.9365 -0.9365 -0.8495 -0.8495 -0.5799 -0.5799 -0.5527 -0.5527 -0.2524 -0.2524 -0.0864 -0.0864 -0.0487 -0.0487 0.0534 0.0534 0.3481 0.3481 0.4894 0.4894 0.5531 0.5531 0.5541 0.5541 0.6353 0.6353 0.7819 0.7819 0.8288 0.8288 0.8425 0.8425 0.9208 0.9208 2.8283 2.8283 3.6203 3.6203 k = 0.3148 0.1818 0.1285 ( 11546 PWs) bands (ev): -15.2879 -15.2879 -13.2316 -13.2316 -13.1027 -13.1027 -13.0965 -13.0965 -12.7719 -12.7719 -12.7718 -12.7718 -11.1438 -11.1438 -10.9942 -10.9942 -10.8821 -10.8821 -4.5162 -4.5162 -4.2334 -4.2334 -4.1808 -4.1808 -1.7937 -1.7937 -1.7203 -1.7203 -1.5345 -1.5345 -0.9652 -0.9652 -0.9566 -0.9566 -0.8594 -0.8594 -0.6136 -0.6136 -0.5719 -0.5719 -0.2434 -0.2434 -0.0688 -0.0688 -0.0354 -0.0354 0.0652 0.0652 0.3435 0.3435 0.4652 0.4652 0.5313 0.5313 0.5369 0.5369 0.6147 0.6147 0.7815 0.7815 0.8312 0.8312 0.8386 0.8386 0.9173 0.9173 2.7911 2.7911 3.6520 3.6520 k = 0.3333 0.1925 0.1361 ( 11567 PWs) bands (ev): -15.2861 -15.2861 -13.2385 -13.2385 -13.0998 -13.0998 -13.0936 -13.0936 -12.7755 -12.7755 -12.7754 -12.7754 -11.1347 -11.1347 -10.9940 -10.9940 -10.8840 -10.8840 -4.5261 -4.5261 -4.2214 -4.2214 -4.1675 -4.1675 -1.7795 -1.7795 -1.6961 -1.6961 -1.5148 -1.5148 -0.9825 -0.9825 -0.9735 -0.9735 -0.8696 -0.8696 -0.6478 -0.6478 -0.5928 -0.5928 -0.2326 -0.2326 -0.0510 -0.0510 -0.0260 -0.0260 0.0769 0.0769 0.3413 0.3413 0.4411 0.4411 0.5107 0.5107 0.5211 0.5211 0.5946 0.5946 0.7813 0.7813 0.8339 0.8339 0.8350 0.8350 0.9137 0.9137 2.7550 2.7550 3.6819 3.6819 k = 0.3519 0.2031 0.1436 ( 11546 PWs) bands (ev): -15.2844 -15.2844 -13.2450 -13.2450 -13.0970 -13.0970 -13.0908 -13.0908 -12.7789 -12.7789 -12.7788 -12.7788 -11.1263 -11.1263 -10.9937 -10.9937 -10.8859 -10.8859 -4.5354 -4.5354 -4.2100 -4.2100 -4.1550 -4.1550 -1.7663 -1.7663 -1.6723 -1.6723 -1.4962 -1.4962 -0.9972 -0.9972 -0.9866 -0.9866 -0.8804 -0.8804 -0.6823 -0.6823 -0.6143 -0.6143 -0.2204 -0.2204 -0.0330 -0.0330 -0.0209 -0.0209 0.0885 0.0885 0.3410 0.3410 0.4174 0.4174 0.4927 0.4927 0.5062 0.5062 0.5752 0.5752 0.7814 0.7814 0.8315 0.8315 0.8367 0.8367 0.9100 0.9100 2.7206 2.7206 3.7099 3.7099 k = 0.3704 0.2138 0.1512 ( 11552 PWs) bands (ev): -15.2828 -15.2828 -13.2509 -13.2509 -13.0944 -13.0944 -13.0882 -13.0882 -12.7821 -12.7821 -12.7820 -12.7820 -11.1185 -11.1185 -10.9934 -10.9934 -10.8878 -10.8878 -4.5439 -4.5439 -4.1993 -4.1993 -4.1433 -4.1433 -1.7543 -1.7543 -1.6494 -1.6494 -1.4793 -1.4793 -1.0090 -1.0090 -0.9956 -0.9956 -0.8920 -0.8920 -0.7167 -0.7167 -0.6356 -0.6356 -0.2071 -0.2071 -0.0202 -0.0202 -0.0151 -0.0151 0.1000 0.1000 0.3416 0.3416 0.3943 0.3943 0.4777 0.4777 0.4928 0.4928 0.5568 0.5568 0.7818 0.7818 0.8282 0.8282 0.8397 0.8397 0.9062 0.9062 2.6885 2.6885 3.7354 3.7354 k = 0.3889 0.2245 0.1588 ( 11537 PWs) bands (ev): -15.2814 -15.2814 -13.2562 -13.2562 -13.0920 -13.0920 -13.0858 -13.0858 -12.7850 -12.7850 -12.7848 -12.7848 -11.1116 -11.1116 -10.9930 -10.9930 -10.8896 -10.8896 -4.5515 -4.5515 -4.1897 -4.1897 -4.1327 -4.1327 -1.7439 -1.7439 -1.6278 -1.6278 -1.4643 -1.4643 -1.0173 -1.0173 -1.0003 -1.0003 -0.9043 -0.9043 -0.7508 -0.7508 -0.6560 -0.6560 -0.1930 -0.1930 -0.0236 -0.0236 0.0026 0.0026 0.1114 0.1114 0.3418 0.3418 0.3721 0.3721 0.4654 0.4654 0.4816 0.4816 0.5399 0.5399 0.7825 0.7825 0.8251 0.8251 0.8427 0.8427 0.9025 0.9025 2.6593 2.6593 3.7581 3.7581 k = 0.4074 0.2352 0.1663 ( 11546 PWs) bands (ev): -15.2802 -15.2802 -13.2608 -13.2608 -13.0899 -13.0899 -13.0837 -13.0837 -12.7875 -12.7875 -12.7874 -12.7874 -11.1055 -11.1055 -10.9925 -10.9925 -10.8912 -10.8912 -4.5582 -4.5582 -4.1812 -4.1812 -4.1234 -4.1234 -1.7350 -1.7350 -1.6080 -1.6080 -1.4516 -1.4516 -1.0223 -1.0223 -1.0005 -1.0005 -0.9172 -0.9172 -0.7840 -0.7840 -0.6746 -0.6746 -0.1784 -0.1784 -0.0303 -0.0303 0.0195 0.0195 0.1225 0.1225 0.3409 0.3409 0.3512 0.3512 0.4549 0.4549 0.4742 0.4742 0.5249 0.5249 0.7833 0.7833 0.8223 0.8223 0.8458 0.8458 0.8989 0.8989 2.6334 2.6334 3.7778 3.7778 k = 0.4259 0.2459 0.1739 ( 11534 PWs) bands (ev): -15.2792 -15.2792 -13.2646 -13.2646 -13.0882 -13.0882 -13.0819 -13.0819 -12.7897 -12.7897 -12.7896 -12.7896 -11.1005 -11.1005 -10.9921 -10.9921 -10.8927 -10.8927 -4.5637 -4.5637 -4.1741 -4.1741 -4.1156 -4.1156 -1.7279 -1.7279 -1.5907 -1.5907 -1.4413 -1.4413 -1.0239 -1.0239 -0.9962 -0.9962 -0.9303 -0.9303 -0.8160 -0.8160 -0.6910 -0.6910 -0.1635 -0.1635 -0.0398 -0.0398 0.0354 0.0354 0.1329 0.1329 0.3321 0.3321 0.3386 0.3386 0.4452 0.4452 0.4709 0.4709 0.5121 0.5121 0.7843 0.7843 0.8198 0.8198 0.8488 0.8488 0.8954 0.8954 2.6115 2.6115 3.7943 3.7943 k = 0.4444 0.2566 0.1814 ( 11528 PWs) bands (ev): -15.2783 -15.2783 -13.2676 -13.2676 -13.0867 -13.0867 -13.0805 -13.0805 -12.7914 -12.7914 -12.7913 -12.7913 -11.0965 -11.0965 -10.9916 -10.9916 -10.8940 -10.8940 -4.5681 -4.5681 -4.1683 -4.1683 -4.1093 -4.1093 -1.7224 -1.7224 -1.5764 -1.5764 -1.4334 -1.4334 -1.0226 -1.0226 -0.9878 -0.9878 -0.9430 -0.9430 -0.8463 -0.8463 -0.7044 -0.7044 -0.1485 -0.1485 -0.0511 -0.0511 0.0494 0.0494 0.1420 0.1420 0.3156 0.3156 0.3357 0.3357 0.4366 0.4366 0.4704 0.4704 0.5019 0.5019 0.7853 0.7853 0.8176 0.8176 0.8516 0.8516 0.8922 0.8922 2.5939 2.5939 3.8073 3.8073 k = 0.4630 0.2673 0.1890 ( 11534 PWs) bands (ev): -15.2777 -15.2777 -13.2698 -13.2698 -13.0857 -13.0857 -13.0794 -13.0794 -12.7927 -12.7927 -12.7926 -12.7926 -11.0936 -11.0936 -10.9913 -10.9913 -10.8949 -10.8949 -4.5713 -4.5713 -4.1642 -4.1642 -4.1047 -4.1047 -1.7185 -1.7185 -1.5657 -1.5657 -1.4278 -1.4278 -1.0194 -1.0194 -0.9760 -0.9760 -0.9544 -0.9544 -0.8738 -0.8738 -0.7145 -0.7145 -0.1341 -0.1341 -0.0632 -0.0632 0.0606 0.0606 0.1492 0.1492 0.3025 0.3025 0.3328 0.3328 0.4298 0.4298 0.4712 0.4712 0.4946 0.4946 0.7862 0.7862 0.8159 0.8159 0.8539 0.8539 0.8896 0.8896 2.5810 2.5810 3.8167 3.8167 k = 0.4815 0.2780 0.1966 ( 11549 PWs) bands (ev): -15.2774 -15.2774 -13.2711 -13.2711 -13.0850 -13.0850 -13.0788 -13.0788 -12.7934 -12.7934 -12.7933 -12.7933 -11.0918 -11.0918 -10.9910 -10.9910 -10.8955 -10.8955 -4.5732 -4.5732 -4.1617 -4.1617 -4.1020 -4.1020 -1.7162 -1.7162 -1.5591 -1.5591 -1.4245 -1.4245 -1.0157 -1.0157 -0.9629 -0.9629 -0.9628 -0.9628 -0.8965 -0.8965 -0.7207 -0.7207 -0.1215 -0.1215 -0.0745 -0.0745 0.0680 0.0680 0.1538 0.1538 0.2940 0.2940 0.3308 0.3308 0.4254 0.4254 0.4719 0.4719 0.4904 0.4904 0.7869 0.7869 0.8148 0.8148 0.8555 0.8555 0.8879 0.8879 2.5732 2.5732 3.8224 3.8224 k = 0.5000 0.2887 0.2041 ( 11618 PWs) bands (ev): -15.2773 -15.2773 -13.2716 -13.2716 -13.0848 -13.0848 -13.0786 -13.0786 -12.7937 -12.7937 -12.7936 -12.7936 -11.0912 -11.0912 -10.9910 -10.9910 -10.8957 -10.8957 -4.5739 -4.5739 -4.1608 -4.1608 -4.1010 -4.1010 -1.7155 -1.7155 -1.5569 -1.5569 -1.4235 -1.4235 -1.0140 -1.0140 -0.9662 -0.9662 -0.9553 -0.9553 -0.9071 -0.9071 -0.7228 -0.7228 -0.1155 -0.1155 -0.0802 -0.0802 0.0706 0.0706 0.1554 0.1554 0.2910 0.2910 0.3300 0.3300 0.4239 0.4239 0.4722 0.4722 0.4891 0.4891 0.7871 0.7871 0.8144 0.8144 0.8561 0.8561 0.8872 0.8872 2.5706 2.5706 3.8243 3.8243 k = 0.5000 0.2887 0.2041 ( 11618 PWs) bands (ev): -15.2773 -15.2773 -13.2716 -13.2716 -13.0848 -13.0848 -13.0786 -13.0786 -12.7937 -12.7937 -12.7936 -12.7936 -11.0912 -11.0912 -10.9910 -10.9910 -10.8957 -10.8957 -4.5739 -4.5739 -4.1608 -4.1608 -4.1010 -4.1010 -1.7155 -1.7155 -1.5569 -1.5569 -1.4235 -1.4235 -1.0140 -1.0140 -0.9662 -0.9662 -0.9553 -0.9553 -0.9071 -0.9071 -0.7228 -0.7228 -0.1155 -0.1155 -0.0802 -0.0802 0.0706 0.0706 0.1554 0.1554 0.2910 0.2910 0.3300 0.3300 0.4239 0.4239 0.4722 0.4722 0.4891 0.4891 0.7871 0.7871 0.8144 0.8144 0.8561 0.8561 0.8872 0.8872 2.5706 2.5706 3.8243 3.8243 k = 0.5066 0.2697 0.2149 ( 11555 PWs) bands (ev): -15.2772 -15.2772 -13.2713 -13.2713 -13.0851 -13.0851 -13.0788 -13.0788 -12.7939 -12.7939 -12.7935 -12.7935 -11.0909 -11.0909 -10.9910 -10.9910 -10.8958 -10.8958 -4.5729 -4.5729 -4.1612 -4.1612 -4.1014 -4.1014 -1.7148 -1.7148 -1.5565 -1.5565 -1.4228 -1.4228 -1.0160 -1.0160 -0.9785 -0.9785 -0.9416 -0.9416 -0.9065 -0.9065 -0.7211 -0.7211 -0.1187 -0.1187 -0.0800 -0.0800 0.0689 0.0689 0.1539 0.1539 0.2896 0.2896 0.3295 0.3295 0.4233 0.4233 0.4743 0.4743 0.4911 0.4911 0.7863 0.7863 0.8132 0.8132 0.8559 0.8559 0.8869 0.8869 2.5745 2.5745 3.8234 3.8234 k = 0.5132 0.2507 0.2256 ( 11549 PWs) bands (ev): -15.2770 -15.2770 -13.2704 -13.2704 -13.0859 -13.0859 -13.0796 -13.0796 -12.7945 -12.7945 -12.7930 -12.7930 -11.0897 -11.0897 -10.9910 -10.9910 -10.8962 -10.8962 -4.5701 -4.5701 -4.1623 -4.1623 -4.1024 -4.1024 -1.7128 -1.7128 -1.5554 -1.5554 -1.4206 -1.4206 -1.0227 -1.0227 -0.9925 -0.9925 -0.9235 -0.9235 -0.9041 -0.9041 -0.7162 -0.7162 -0.1276 -0.1276 -0.0803 -0.0803 0.0637 0.0637 0.1494 0.1494 0.2852 0.2852 0.3288 0.3288 0.4219 0.4219 0.4801 0.4801 0.4969 0.4969 0.7839 0.7839 0.8097 0.8097 0.8553 0.8553 0.8858 0.8858 2.5864 2.5864 3.8207 3.8207 k = 0.5197 0.2317 0.2364 ( 11539 PWs) bands (ev): -15.2768 -15.2768 -13.2689 -13.2689 -13.0873 -13.0873 -13.0807 -13.0807 -12.7955 -12.7955 -12.7923 -12.7923 -11.0877 -11.0877 -10.9911 -10.9911 -10.8968 -10.8968 -4.5654 -4.5654 -4.1641 -4.1641 -4.1042 -4.1042 -1.7096 -1.7096 -1.5535 -1.5535 -1.4170 -1.4170 -1.0346 -1.0346 -1.0032 -1.0032 -0.9090 -0.9090 -0.8960 -0.8960 -0.7084 -0.7084 -0.1411 -0.1411 -0.0821 -0.0821 0.0553 0.0553 0.1423 0.1423 0.2773 0.2773 0.3291 0.3291 0.4199 0.4199 0.4886 0.4886 0.5060 0.5060 0.7798 0.7798 0.8043 0.8043 0.8540 0.8540 0.8843 0.8843 2.6057 2.6057 3.8162 3.8162 k = 0.5263 0.2127 0.2471 ( 11535 PWs) bands (ev): -15.2764 -15.2764 -13.2669 -13.2669 -13.0895 -13.0895 -13.0822 -13.0822 -12.7970 -12.7970 -12.7913 -12.7913 -11.0850 -11.0850 -10.9912 -10.9912 -10.8976 -10.8976 -4.5588 -4.5588 -4.1666 -4.1666 -4.1065 -4.1065 -1.7052 -1.7052 -1.5511 -1.5511 -1.4119 -1.4119 -1.0503 -1.0503 -1.0116 -1.0116 -0.9022 -0.9022 -0.8782 -0.8782 -0.6980 -0.6980 -0.1584 -0.1584 -0.0863 -0.0863 0.0438 0.0438 0.1330 0.1330 0.2666 0.2666 0.3309 0.3309 0.4178 0.4178 0.4986 0.4986 0.5178 0.5178 0.7740 0.7740 0.7974 0.7974 0.8517 0.8517 0.8825 0.8825 2.6320 2.6320 3.8099 3.8099 k = 0.5329 0.1937 0.2578 ( 11529 PWs) bands (ev): -15.2759 -15.2759 -13.2643 -13.2643 -13.0923 -13.0923 -13.0838 -13.0838 -12.7989 -12.7989 -12.7899 -12.7899 -11.0816 -11.0816 -10.9914 -10.9914 -10.8987 -10.8987 -4.5506 -4.5506 -4.1699 -4.1699 -4.1093 -4.1093 -1.6998 -1.6998 -1.5481 -1.5481 -1.4052 -1.4052 -1.0677 -1.0677 -1.0192 -1.0192 -0.8962 -0.8962 -0.8575 -0.8575 -0.6855 -0.6855 -0.1788 -0.1788 -0.0934 -0.0934 0.0293 0.0293 0.1219 0.1219 0.2547 0.2547 0.3336 0.3336 0.4160 0.4160 0.5097 0.5097 0.5314 0.5314 0.7662 0.7662 0.7898 0.7898 0.8478 0.8478 0.8810 0.8810 2.6647 2.6647 3.8017 3.8017 k = 0.5395 0.1747 0.2686 ( 11531 PWs) bands (ev): -15.2754 -15.2754 -13.2611 -13.2611 -13.0958 -13.0958 -13.0855 -13.0855 -12.8011 -12.8011 -12.7884 -12.7884 -11.0776 -11.0776 -10.9915 -10.9915 -10.9001 -10.9001 -4.5408 -4.5408 -4.1739 -4.1739 -4.1126 -4.1126 -1.6936 -1.6936 -1.5447 -1.5447 -1.3968 -1.3968 -1.0862 -1.0862 -1.0264 -1.0264 -0.8892 -0.8892 -0.8360 -0.8360 -0.6712 -0.6712 -0.2019 -0.2019 -0.1037 -0.1037 0.0120 0.0120 0.1097 0.1097 0.2428 0.2428 0.3364 0.3364 0.4150 0.4150 0.5213 0.5213 0.5460 0.5460 0.7563 0.7563 0.7822 0.7822 0.8420 0.8420 0.8799 0.8799 2.7029 2.7029 3.7915 3.7915 k = 0.5461 0.1557 0.2793 ( 11535 PWs) bands (ev): -15.2748 -15.2748 -13.2574 -13.2574 -13.1000 -13.1000 -13.0874 -13.0874 -12.8038 -12.8038 -12.7866 -12.7866 -11.0730 -11.0730 -10.9917 -10.9917 -10.9016 -10.9016 -4.5294 -4.5294 -4.1785 -4.1785 -4.1163 -4.1163 -1.6870 -1.6870 -1.5411 -1.5411 -1.3867 -1.3867 -1.1051 -1.1051 -1.0333 -1.0333 -0.8809 -0.8809 -0.8139 -0.8139 -0.6555 -0.6555 -0.2273 -0.2273 -0.1174 -0.1174 -0.0081 -0.0081 0.0970 0.0970 0.2315 0.2315 0.3386 0.3386 0.4154 0.4154 0.5331 0.5331 0.5610 0.5610 0.7447 0.7447 0.7749 0.7749 0.8342 0.8342 0.8795 0.8795 2.7459 2.7459 3.7795 3.7795 k = 0.5526 0.1367 0.2901 ( 11529 PWs) bands (ev): -15.2741 -15.2741 -13.2532 -13.2532 -13.1046 -13.1046 -13.0894 -13.0894 -12.8068 -12.8068 -12.7845 -12.7845 -11.0678 -11.0678 -10.9919 -10.9919 -10.9034 -10.9034 -4.5168 -4.5168 -4.1838 -4.1838 -4.1203 -4.1203 -1.6801 -1.6801 -1.5372 -1.5372 -1.3748 -1.3748 -1.1242 -1.1242 -1.0395 -1.0395 -0.8712 -0.8712 -0.7915 -0.7915 -0.6387 -0.6387 -0.2546 -0.2546 -0.1344 -0.1344 -0.0308 -0.0308 0.0844 0.0844 0.2213 0.2213 0.3398 0.3398 0.4177 0.4177 0.5449 0.5449 0.5756 0.5756 0.7320 0.7320 0.7679 0.7679 0.8249 0.8249 0.8793 0.8793 2.7926 2.7926 3.7657 3.7657 k = 0.5592 0.1177 0.3008 ( 11521 PWs) bands (ev): -15.2734 -15.2734 -13.2486 -13.2486 -13.1097 -13.1097 -13.0915 -13.0915 -12.8102 -12.8102 -12.7823 -12.7823 -11.0622 -11.0622 -10.9921 -10.9921 -10.9055 -10.9055 -4.5030 -4.5030 -4.1896 -4.1896 -4.1245 -4.1245 -1.6733 -1.6733 -1.5334 -1.5334 -1.3614 -1.3614 -1.1431 -1.1431 -1.0450 -1.0450 -0.8603 -0.8603 -0.7689 -0.7689 -0.6209 -0.6209 -0.2831 -0.2831 -0.1545 -0.1545 -0.0559 -0.0559 0.0724 0.0724 0.2117 0.2117 0.3400 0.3400 0.4222 0.4222 0.5565 0.5565 0.5891 0.5891 0.7190 0.7190 0.7610 0.7610 0.8144 0.8144 0.8794 0.8794 2.8421 2.8421 3.7503 3.7503 k = 0.5658 0.0988 0.3116 ( 11519 PWs) bands (ev): -15.2726 -15.2726 -13.2435 -13.2435 -13.1150 -13.1150 -13.0937 -13.0937 -12.8139 -12.8139 -12.7799 -12.7799 -11.0563 -11.0563 -10.9924 -10.9924 -10.9078 -10.9078 -4.4882 -4.4882 -4.1958 -4.1958 -4.1289 -4.1289 -1.6670 -1.6670 -1.5297 -1.5297 -1.3463 -1.3463 -1.1616 -1.1616 -1.0493 -1.0493 -0.8483 -0.8483 -0.7463 -0.7463 -0.6025 -0.6025 -0.3125 -0.3125 -0.1774 -0.1774 -0.0826 -0.0826 0.0612 0.0612 0.2024 0.2024 0.3395 0.3395 0.4286 0.4286 0.5677 0.5677 0.6004 0.6004 0.7069 0.7069 0.7544 0.7544 0.8034 0.8034 0.8795 0.8795 2.8934 2.8934 3.7337 3.7337 k = 0.5724 0.0798 0.3223 ( 11519 PWs) bands (ev): -15.2719 -15.2719 -13.2381 -13.2381 -13.1205 -13.1205 -13.0960 -13.0960 -12.8179 -12.8179 -12.7774 -12.7774 -11.0501 -11.0501 -10.9926 -10.9926 -10.9102 -10.9102 -4.4729 -4.4729 -4.2022 -4.2022 -4.1335 -4.1335 -1.6616 -1.6616 -1.5265 -1.5265 -1.3299 -1.3299 -1.1788 -1.1788 -1.0525 -1.0525 -0.8354 -0.8354 -0.7239 -0.7239 -0.5838 -0.5838 -0.3419 -0.3419 -0.2027 -0.2027 -0.1103 -0.1103 0.0508 0.0508 0.1929 0.1929 0.3390 0.3390 0.4367 0.4367 0.5785 0.5785 0.6082 0.6082 0.6969 0.6969 0.7478 0.7478 0.7923 0.7923 0.8795 0.8795 2.9456 2.9456 3.7164 3.7164 k = 0.5789 0.0608 0.3330 ( 11521 PWs) bands (ev): -15.2711 -15.2711 -13.2323 -13.2323 -13.1260 -13.1260 -13.0985 -13.0985 -12.8222 -12.8222 -12.7748 -12.7748 -11.0438 -11.0438 -10.9928 -10.9928 -10.9129 -10.9129 -4.4572 -4.4572 -4.2086 -4.2086 -4.1382 -4.1382 -1.6572 -1.6572 -1.5241 -1.5241 -1.3122 -1.3122 -1.1943 -1.1943 -1.0542 -1.0542 -0.8219 -0.8219 -0.7022 -0.7022 -0.5652 -0.5652 -0.3707 -0.3707 -0.2299 -0.2299 -0.1382 -0.1382 0.0411 0.0411 0.1827 0.1827 0.3389 0.3389 0.4459 0.4459 0.5885 0.5885 0.6112 0.6112 0.6905 0.6905 0.7415 0.7415 0.7817 0.7817 0.8793 0.8793 2.9977 2.9977 3.6989 3.6989 k = 0.5855 0.0418 0.3438 ( 11523 PWs) bands (ev): -15.2704 -15.2704 -13.2263 -13.2263 -13.1315 -13.1315 -13.1009 -13.1009 -12.8267 -12.8267 -12.7720 -12.7720 -11.0375 -11.0375 -10.9929 -10.9929 -10.9157 -10.9157 -4.4415 -4.4415 -4.2148 -4.2148 -4.1430 -4.1430 -1.6542 -1.6542 -1.5232 -1.5232 -1.2937 -1.2937 -1.2072 -1.2072 -1.0546 -1.0546 -0.8079 -0.8079 -0.6815 -0.6815 -0.5474 -0.5474 -0.3975 -0.3975 -0.2586 -0.2586 -0.1654 -0.1654 0.0320 0.0320 0.1716 0.1716 0.3395 0.3395 0.4559 0.4559 0.5962 0.5962 0.6101 0.6101 0.6880 0.6880 0.7357 0.7357 0.7724 0.7724 0.8789 0.8789 3.0484 3.0484 3.6818 3.6818 k = 0.5921 0.0228 0.3545 ( 11524 PWs) bands (ev): -15.2697 -15.2697 -13.2202 -13.2202 -13.1368 -13.1368 -13.1035 -13.1035 -12.8314 -12.8314 -12.7692 -12.7692 -11.0312 -11.0312 -10.9930 -10.9930 -10.9187 -10.9187 -4.4262 -4.4262 -4.2204 -4.2204 -4.1479 -4.1479 -1.6526 -1.6526 -1.5242 -1.5242 -1.2745 -1.2745 -1.2167 -1.2167 -1.0533 -1.0533 -0.7940 -0.7940 -0.6629 -0.6629 -0.5316 -0.5316 -0.4200 -0.4200 -0.2881 -0.2881 -0.1910 -0.1910 0.0231 0.0231 0.1595 0.1595 0.3408 0.3408 0.4664 0.4664 0.5953 0.5953 0.6122 0.6122 0.6878 0.6878 0.7309 0.7309 0.7647 0.7647 0.8782 0.8782 3.0968 3.0968 3.6660 3.6660 k = 0.5987 0.0038 0.3653 ( 11520 PWs) bands (ev): -15.2690 -15.2690 -13.2140 -13.2140 -13.1417 -13.1417 -13.1060 -13.1060 -12.8362 -12.8362 -12.7663 -12.7663 -11.0253 -11.0253 -10.9930 -10.9930 -10.9217 -10.9217 -4.4118 -4.4118 -4.2253 -4.2253 -4.1528 -4.1528 -1.6524 -1.6524 -1.5278 -1.5278 -1.2552 -1.2552 -1.2224 -1.2224 -1.0503 -1.0503 -0.7808 -0.7808 -0.6477 -0.6477 -0.5200 -0.5200 -0.4348 -0.4348 -0.3176 -0.3176 -0.2141 -0.2141 0.0144 0.0144 0.1466 0.1466 0.3428 0.3428 0.4770 0.4770 0.5867 0.5867 0.6184 0.6184 0.6879 0.6879 0.7279 0.7279 0.7590 0.7590 0.8773 0.8773 3.1415 3.1415 3.6524 3.6524 k = 0.6053-0.0152 0.3760 ( 11513 PWs) bands (ev): -15.2684 -15.2684 -13.2080 -13.2080 -13.1461 -13.1461 -13.1085 -13.1085 -12.8411 -12.8411 -12.7634 -12.7634 -11.0199 -11.0199 -10.9929 -10.9929 -10.9246 -10.9246 -4.3988 -4.3988 -4.2291 -4.2291 -4.1577 -4.1577 -1.6537 -1.6537 -1.5341 -1.5341 -1.2365 -1.2365 -1.2239 -1.2239 -1.0455 -1.0455 -0.7691 -0.7691 -0.6382 -0.6382 -0.5135 -0.5135 -0.4395 -0.4395 -0.3450 -0.3450 -0.2343 -0.2343 0.0057 0.0057 0.1330 0.1330 0.3452 0.3452 0.4874 0.4874 0.5763 0.5763 0.6239 0.6239 0.6875 0.6875 0.7268 0.7268 0.7553 0.7553 0.8760 0.8760 3.1813 3.1813 3.6418 3.6418 k = 0.6118-0.0342 0.3868 ( 11517 PWs) bands (ev): -15.2680 -15.2680 -13.2023 -13.2023 -13.1497 -13.1497 -13.1111 -13.1111 -12.8459 -12.8459 -12.7606 -12.7606 -11.0153 -11.0153 -10.9926 -10.9926 -10.9274 -10.9274 -4.3877 -4.3877 -4.2317 -4.2317 -4.1623 -4.1623 -1.6561 -1.6561 -1.5429 -1.5429 -1.2245 -1.2245 -1.2161 -1.2161 -1.0386 -1.0386 -0.7606 -0.7606 -0.6354 -0.6354 -0.5087 -0.5087 -0.4386 -0.4386 -0.3664 -0.3664 -0.2508 -0.2508 -0.0030 -0.0030 0.1192 0.1192 0.3476 0.3476 0.4973 0.4973 0.5662 0.5662 0.6275 0.6275 0.6874 0.6874 0.7270 0.7270 0.7533 0.7533 0.8746 0.8746 3.2151 3.2151 3.6351 3.6351 k = 0.6184-0.0532 0.3975 ( 11503 PWs) bands (ev): -15.2676 -15.2676 -13.1973 -13.1973 -13.1523 -13.1523 -13.1136 -13.1136 -12.8506 -12.8506 -12.7577 -12.7577 -11.0116 -11.0116 -10.9922 -10.9922 -10.9297 -10.9297 -4.3787 -4.3787 -4.2330 -4.2330 -4.1667 -4.1667 -1.6597 -1.6597 -1.5536 -1.5536 -1.2197 -1.2197 -1.1999 -1.1999 -1.0295 -1.0295 -0.7572 -0.7572 -0.6373 -0.6373 -0.5032 -0.5032 -0.4414 -0.4414 -0.3749 -0.3749 -0.2630 -0.2630 -0.0119 -0.0119 0.1053 0.1053 0.3499 0.3499 0.5059 0.5059 0.5574 0.5574 0.6289 0.6289 0.6885 0.6885 0.7280 0.7280 0.7528 0.7528 0.8728 0.8728 3.2419 3.2419 3.6327 3.6327 k = 0.6250-0.0722 0.4082 ( 11494 PWs) bands (ev): -15.2674 -15.2674 -13.1933 -13.1933 -13.1535 -13.1535 -13.1160 -13.1160 -12.8551 -12.8551 -12.7548 -12.7548 -11.0090 -11.0090 -10.9919 -10.9919 -10.9314 -10.9314 -4.3720 -4.3720 -4.2332 -4.2332 -4.1704 -4.1704 -1.6640 -1.6640 -1.5656 -1.5656 -1.2143 -1.2143 -1.1850 -1.1850 -1.0181 -1.0181 -0.7603 -0.7603 -0.6395 -0.6395 -0.5024 -0.5024 -0.4451 -0.4451 -0.3706 -0.3706 -0.2697 -0.2697 -0.0208 -0.0208 0.0916 0.0916 0.3519 0.3519 0.5126 0.5126 0.5510 0.5510 0.6286 0.6286 0.6912 0.6912 0.7294 0.7294 0.7531 0.7531 0.8707 0.8707 3.2616 3.2616 3.6342 3.6342 k = 0.6250-0.0722 0.4082 ( 11494 PWs) bands (ev): -15.2674 -15.2674 -13.1933 -13.1933 -13.1535 -13.1535 -13.1160 -13.1160 -12.8551 -12.8551 -12.7548 -12.7548 -11.0090 -11.0090 -10.9919 -10.9919 -10.9314 -10.9314 -4.3720 -4.3720 -4.2332 -4.2332 -4.1704 -4.1704 -1.6640 -1.6640 -1.5656 -1.5656 -1.2143 -1.2143 -1.1850 -1.1850 -1.0181 -1.0181 -0.7603 -0.7603 -0.6395 -0.6395 -0.5024 -0.5024 -0.4451 -0.4451 -0.3706 -0.3706 -0.2697 -0.2697 -0.0208 -0.0208 0.0916 0.0916 0.3519 0.3519 0.5126 0.5126 0.5510 0.5510 0.6286 0.6286 0.6912 0.6912 0.7294 0.7294 0.7531 0.7531 0.8707 0.8707 3.2616 3.2616 3.6342 3.6342 k = 0.6136-0.0656 0.4268 ( 11510 PWs) bands (ev): -15.2674 -15.2674 -13.1931 -13.1931 -13.1535 -13.1535 -13.1165 -13.1165 -12.8547 -12.8547 -12.7551 -12.7551 -11.0088 -11.0088 -10.9919 -10.9919 -10.9315 -10.9315 -4.3714 -4.3714 -4.2334 -4.2334 -4.1709 -4.1709 -1.6629 -1.6629 -1.5654 -1.5654 -1.2224 -1.2224 -1.1764 -1.1764 -1.0182 -1.0182 -0.7626 -0.7626 -0.6394 -0.6394 -0.5030 -0.5030 -0.4437 -0.4437 -0.3696 -0.3696 -0.2706 -0.2706 -0.0230 -0.0230 0.0931 0.0931 0.3520 0.3520 0.5118 0.5118 0.5510 0.5510 0.6292 0.6292 0.6904 0.6904 0.7296 0.7296 0.7541 0.7541 0.8698 0.8698 3.2638 3.2638 3.6339 3.6339 k = 0.6023-0.0590 0.4454 ( 11515 PWs) bands (ev): -15.2673 -15.2673 -13.1923 -13.1923 -13.1534 -13.1534 -13.1179 -13.1179 -12.8536 -12.8536 -12.7558 -12.7558 -11.0082 -11.0082 -10.9920 -10.9920 -10.9319 -10.9319 -4.3694 -4.3694 -4.2340 -4.2340 -4.1723 -4.1723 -1.6594 -1.6594 -1.5648 -1.5648 -1.2369 -1.2369 -1.1605 -1.1605 -1.0186 -1.0186 -0.7688 -0.7688 -0.6396 -0.6396 -0.5043 -0.5043 -0.4399 -0.4399 -0.3667 -0.3667 -0.2729 -0.2729 -0.0298 -0.0298 0.0975 0.0975 0.3523 0.3523 0.5092 0.5092 0.5511 0.5511 0.6308 0.6308 0.6883 0.6883 0.7304 0.7304 0.7566 0.7566 0.8672 0.8672 3.2705 3.2705 3.6328 3.6328 k = 0.5909-0.0525 0.4639 ( 11515 PWs) bands (ev): -15.2672 -15.2672 -13.1910 -13.1910 -13.1533 -13.1533 -13.1202 -13.1202 -12.8519 -12.8519 -12.7570 -12.7570 -11.0071 -11.0071 -10.9921 -10.9921 -10.9325 -10.9325 -4.3662 -4.3662 -4.2349 -4.2349 -4.1746 -4.1746 -1.6538 -1.6538 -1.5639 -1.5639 -1.2520 -1.2520 -1.1432 -1.1432 -1.0193 -1.0193 -0.7778 -0.7778 -0.6414 -0.6414 -0.5047 -0.5047 -0.4344 -0.4344 -0.3626 -0.3626 -0.2762 -0.2762 -0.0413 -0.0413 0.1051 0.1051 0.3526 0.3526 0.5046 0.5046 0.5515 0.5515 0.6331 0.6331 0.6854 0.6854 0.7317 0.7317 0.7603 0.7603 0.8630 0.8630 3.2813 3.2813 3.6310 3.6310 k = 0.5795-0.0459 0.4825 ( 11515 PWs) bands (ev): -15.2671 -15.2671 -13.1893 -13.1893 -13.1531 -13.1531 -13.1232 -13.1232 -12.8497 -12.8497 -12.7585 -12.7585 -11.0058 -11.0058 -10.9923 -10.9923 -10.9333 -10.9333 -4.3619 -4.3619 -4.2361 -4.2361 -4.1776 -4.1776 -1.6461 -1.6461 -1.5630 -1.5630 -1.2666 -1.2666 -1.1259 -1.1259 -1.0202 -1.0202 -0.7882 -0.7882 -0.6459 -0.6459 -0.5029 -0.5029 -0.4279 -0.4279 -0.3579 -0.3579 -0.2799 -0.2799 -0.0573 -0.0573 0.1156 0.1156 0.3530 0.3530 0.4978 0.4978 0.5525 0.5525 0.6356 0.6356 0.6828 0.6828 0.7332 0.7332 0.7647 0.7647 0.8575 0.8575 3.2957 3.2957 3.6286 3.6286 k = 0.5682-0.0394 0.5010 ( 11529 PWs) bands (ev): -15.2670 -15.2670 -13.1872 -13.1872 -13.1528 -13.1528 -13.1270 -13.1270 -12.8471 -12.8471 -12.7604 -12.7604 -11.0041 -11.0041 -10.9925 -10.9925 -10.9343 -10.9343 -4.3568 -4.3568 -4.2375 -4.2375 -4.1812 -4.1812 -1.6369 -1.6369 -1.5621 -1.5621 -1.2801 -1.2801 -1.1097 -1.1097 -1.0211 -1.0211 -0.7988 -0.7988 -0.6532 -0.6532 -0.4985 -0.4985 -0.4209 -0.4209 -0.3532 -0.3532 -0.2834 -0.2834 -0.0769 -0.0769 0.1285 0.1285 0.3531 0.3531 0.4892 0.4892 0.5543 0.5543 0.6372 0.6372 0.6817 0.6817 0.7347 0.7347 0.7693 0.7693 0.8509 0.8509 3.3131 3.3131 3.6256 3.6256 k = 0.5568-0.0328 0.5196 ( 11531 PWs) bands (ev): -15.2669 -15.2669 -13.1846 -13.1846 -13.1526 -13.1526 -13.1311 -13.1311 -12.8443 -12.8443 -12.7624 -12.7624 -11.0022 -11.0022 -10.9927 -10.9927 -10.9354 -10.9354 -4.3512 -4.3512 -4.2392 -4.2392 -4.1851 -4.1851 -1.6263 -1.6263 -1.5615 -1.5615 -1.2923 -1.2923 -1.0956 -1.0956 -1.0212 -1.0212 -0.8088 -0.8088 -0.6627 -0.6627 -0.4918 -0.4918 -0.4138 -0.4138 -0.3491 -0.3491 -0.2865 -0.2865 -0.0987 -0.0987 0.1430 0.1430 0.3527 0.3527 0.4794 0.4794 0.5567 0.5567 0.6368 0.6368 0.6830 0.6830 0.7360 0.7360 0.7738 0.7738 0.8438 0.8438 3.3323 3.3323 3.6222 3.6222 k = 0.5455-0.0262 0.5381 ( 11527 PWs) bands (ev): -15.2667 -15.2667 -13.1818 -13.1818 -13.1523 -13.1523 -13.1355 -13.1355 -12.8415 -12.8415 -12.7646 -12.7646 -11.0002 -11.0002 -10.9930 -10.9930 -10.9366 -10.9366 -4.3454 -4.3454 -4.2408 -4.2408 -4.1891 -4.1891 -1.6150 -1.6150 -1.5616 -1.5616 -1.3030 -1.3030 -1.0851 -1.0851 -1.0194 -1.0194 -0.8176 -0.8176 -0.6730 -0.6730 -0.4835 -0.4835 -0.4070 -0.4070 -0.3455 -0.3455 -0.2896 -0.2896 -0.1208 -0.1208 0.1578 0.1578 0.3517 0.3517 0.4693 0.4693 0.5597 0.5597 0.6345 0.6345 0.6866 0.6866 0.7367 0.7367 0.7779 0.7779 0.8367 0.8367 3.3522 3.3522 3.6188 3.6188 k = 0.5341-0.0197 0.5567 ( 11525 PWs) bands (ev): -15.2666 -15.2666 -13.1788 -13.1788 -13.1520 -13.1520 -13.1399 -13.1399 -12.8389 -12.8389 -12.7666 -12.7666 -10.9982 -10.9982 -10.9933 -10.9933 -10.9377 -10.9377 -4.3400 -4.3400 -4.2422 -4.2422 -4.1929 -4.1929 -1.6036 -1.6036 -1.5625 -1.5625 -1.3118 -1.3118 -1.0793 -1.0793 -1.0149 -1.0149 -0.8251 -0.8251 -0.6828 -0.6828 -0.4743 -0.4743 -0.4012 -0.4012 -0.3418 -0.3418 -0.2940 -0.2940 -0.1410 -0.1410 0.1720 0.1720 0.3499 0.3499 0.4601 0.4601 0.5627 0.5627 0.6311 0.6311 0.6914 0.6914 0.7367 0.7367 0.7813 0.7813 0.8304 0.8304 3.3710 3.3710 3.6160 3.6160 k = 0.5227-0.0131 0.5753 ( 11525 PWs) bands (ev): -15.2665 -15.2665 -13.1759 -13.1759 -13.1519 -13.1519 -13.1438 -13.1438 -12.8367 -12.8367 -12.7683 -12.7683 -10.9964 -10.9964 -10.9936 -10.9936 -10.9388 -10.9388 -4.3356 -4.3356 -4.2432 -4.2432 -4.1962 -4.1962 -1.5928 -1.5928 -1.5647 -1.5647 -1.3185 -1.3185 -1.0776 -1.0776 -1.0087 -1.0087 -0.8311 -0.8311 -0.6908 -0.6908 -0.4651 -0.4651 -0.3972 -0.3972 -0.3374 -0.3374 -0.3009 -0.3009 -0.1566 -0.1566 0.1839 0.1839 0.3475 0.3475 0.4528 0.4528 0.5655 0.5655 0.6276 0.6276 0.6964 0.6964 0.7359 0.7359 0.7837 0.7837 0.8256 0.8256 3.3867 3.3867 3.6148 3.6148 k = 0.5114-0.0066 0.5938 ( 11528 PWs) bands (ev): -15.2664 -15.2664 -13.1737 -13.1737 -13.1521 -13.1521 -13.1465 -13.1465 -12.8353 -12.8353 -12.7695 -12.7695 -10.9951 -10.9951 -10.9940 -10.9940 -10.9395 -10.9395 -4.3327 -4.3327 -4.2436 -4.2436 -4.1984 -4.1984 -1.5838 -1.5838 -1.5678 -1.5678 -1.3226 -1.3226 -1.0778 -1.0778 -1.0033 -1.0033 -0.8352 -0.8352 -0.6960 -0.6960 -0.4573 -0.4573 -0.3955 -0.3955 -0.3321 -0.3321 -0.3098 -0.3098 -0.1659 -0.1659 0.1921 0.1921 0.3453 0.3453 0.4482 0.4482 0.5675 0.5675 0.6250 0.6250 0.7003 0.7003 0.7348 0.7348 0.7849 0.7849 0.8228 0.8228 3.3971 3.3971 3.6156 3.6156 k = 0.5000-0.0000 0.6124 ( 11516 PWs) bands (ev): -15.2664 -15.2664 -13.1727 -13.1727 -13.1524 -13.1524 -13.1473 -13.1473 -12.8348 -12.8348 -12.7699 -12.7699 -10.9943 -10.9943 -10.9943 -10.9943 -10.9398 -10.9398 -4.3317 -4.3317 -4.2437 -4.2437 -4.1993 -4.1993 -1.5795 -1.5795 -1.5701 -1.5701 -1.3241 -1.3241 -1.0781 -1.0781 -1.0011 -1.0011 -0.8367 -0.8367 -0.6977 -0.6977 -0.4537 -0.4537 -0.3955 -0.3955 -0.3286 -0.3286 -0.3152 -0.3152 -0.1687 -0.1687 0.1951 0.1951 0.3444 0.3444 0.4466 0.4466 0.5682 0.5682 0.6241 0.6241 0.7018 0.7018 0.7341 0.7341 0.7852 0.7852 0.8220 0.8220 3.4007 3.4007 3.6170 3.6170 k = 0.5000-0.0000 0.6124 ( 11516 PWs) bands (ev): -15.2664 -15.2664 -13.1727 -13.1727 -13.1524 -13.1524 -13.1473 -13.1473 -12.8348 -12.8348 -12.7699 -12.7699 -10.9943 -10.9943 -10.9943 -10.9943 -10.9398 -10.9398 -4.3317 -4.3317 -4.2437 -4.2437 -4.1993 -4.1993 -1.5795 -1.5795 -1.5701 -1.5701 -1.3241 -1.3241 -1.0781 -1.0781 -1.0011 -1.0011 -0.8367 -0.8367 -0.6977 -0.6977 -0.4537 -0.4537 -0.3955 -0.3955 -0.3286 -0.3286 -0.3152 -0.3152 -0.1687 -0.1687 0.1951 0.1951 0.3444 0.3444 0.4466 0.4466 0.5682 0.5682 0.6241 0.6241 0.7018 0.7018 0.7341 0.7341 0.7852 0.7852 0.8220 0.8220 3.4007 3.4007 3.6170 3.6170 k = 0.5000 0.0131 0.5938 ( 11532 PWs) bands (ev): -15.2664 -15.2664 -13.1748 -13.1748 -13.1515 -13.1515 -13.1460 -13.1460 -12.8346 -12.8346 -12.7700 -12.7700 -10.9952 -10.9952 -10.9943 -10.9943 -10.9392 -10.9392 -4.3337 -4.3337 -4.2435 -4.2435 -4.1979 -4.1979 -1.5829 -1.5829 -1.5666 -1.5666 -1.3235 -1.3235 -1.0788 -1.0788 -1.0069 -1.0069 -0.8335 -0.8335 -0.6948 -0.6948 -0.4589 -0.4589 -0.3949 -0.3949 -0.3339 -0.3339 -0.3069 -0.3069 -0.1651 -0.1651 0.1951 0.1951 0.3446 0.3446 0.4462 0.4462 0.5691 0.5691 0.6244 0.6244 0.7006 0.7006 0.7338 0.7338 0.7861 0.7861 0.8223 0.8223 3.3937 3.3937 3.6144 3.6144 k = 0.5000 0.0262 0.5753 ( 11524 PWs) bands (ev): -15.2666 -15.2666 -13.1797 -13.1797 -13.1499 -13.1499 -13.1423 -13.1423 -12.8340 -12.8340 -12.7703 -12.7703 -10.9976 -10.9976 -10.9942 -10.9942 -10.9376 -10.9376 -4.3396 -4.3396 -4.2428 -4.2428 -4.1938 -4.1938 -1.5890 -1.5890 -1.5608 -1.5608 -1.3218 -1.3218 -1.0813 -1.0813 -1.0213 -1.0213 -0.8265 -0.8265 -0.6859 -0.6859 -0.4719 -0.4719 -0.3960 -0.3960 -0.3392 -0.3392 -0.2910 -0.2910 -0.1553 -0.1553 0.1953 0.1953 0.3450 0.3450 0.4452 0.4452 0.5716 0.5716 0.6254 0.6254 0.6971 0.6971 0.7327 0.7327 0.7885 0.7885 0.8234 0.8234 3.3739 3.3739 3.6120 3.6120 k = 0.5000 0.0394 0.5567 ( 11528 PWs) bands (ev): -15.2669 -15.2669 -13.1858 -13.1858 -13.1480 -13.1480 -13.1372 -13.1372 -12.8330 -12.8330 -12.7708 -12.7708 -11.0013 -11.0013 -10.9942 -10.9942 -10.9351 -10.9351 -4.3489 -4.3489 -4.2412 -4.2412 -4.1880 -4.1880 -1.5955 -1.5955 -1.5547 -1.5547 -1.3190 -1.3190 -1.0878 -1.0878 -1.0378 -1.0378 -0.8203 -0.8203 -0.6709 -0.6709 -0.4891 -0.4891 -0.4030 -0.4030 -0.3380 -0.3380 -0.2717 -0.2717 -0.1409 -0.1409 0.1956 0.1956 0.3458 0.3458 0.4434 0.4434 0.5758 0.5758 0.6268 0.6268 0.6920 0.6920 0.7309 0.7309 0.7919 0.7919 0.8252 0.8252 3.3437 3.3437 3.6135 3.6135 k = 0.5000 0.0525 0.5381 ( 11538 PWs) bands (ev): -15.2672 -15.2672 -13.1925 -13.1925 -13.1457 -13.1457 -13.1318 -13.1318 -12.8316 -12.8316 -12.7714 -12.7714 -11.0061 -11.0061 -10.9940 -10.9940 -10.9321 -10.9321 -4.3607 -4.3607 -4.2387 -4.2387 -4.1812 -4.1812 -1.6022 -1.6022 -1.5489 -1.5489 -1.3153 -1.3153 -1.1015 -1.1015 -1.0496 -1.0496 -0.8177 -0.8177 -0.6517 -0.6517 -0.5069 -0.5069 -0.4160 -0.4160 -0.3296 -0.3296 -0.2502 -0.2502 -0.1235 -0.1235 0.1960 0.1960 0.3468 0.3468 0.4408 0.4408 0.5816 0.5816 0.6283 0.6283 0.6861 0.6861 0.7282 0.7282 0.7959 0.7959 0.8279 0.8279 3.3058 3.3058 3.6190 3.6190 k = 0.5000 0.0656 0.5196 ( 11536 PWs) bands (ev): -15.2677 -15.2677 -13.1993 -13.1993 -13.1429 -13.1429 -13.1263 -13.1263 -12.8298 -12.8298 -12.7723 -12.7723 -11.0116 -11.0116 -10.9939 -10.9939 -10.9289 -10.9289 -4.3746 -4.3746 -4.2353 -4.2353 -4.1740 -4.1740 -1.6091 -1.6091 -1.5436 -1.5436 -1.3109 -1.3109 -1.1217 -1.1217 -1.0548 -1.0548 -0.8187 -0.8187 -0.6330 -0.6330 -0.5219 -0.5219 -0.4318 -0.4318 -0.3158 -0.3158 -0.2274 -0.2274 -0.1045 -0.1045 0.1966 0.1966 0.3481 0.3481 0.4373 0.4373 0.5887 0.5887 0.6294 0.6294 0.6805 0.6805 0.7248 0.7248 0.8002 0.8002 0.8313 0.8313 3.2624 3.2624 3.6279 3.6279 k = 0.5000 0.0787 0.5010 ( 11540 PWs) bands (ev): -15.2683 -15.2683 -13.2062 -13.2062 -13.1396 -13.1396 -13.1210 -13.1210 -12.8277 -12.8277 -12.7733 -12.7733 -11.0175 -11.0175 -10.9937 -10.9937 -10.9256 -10.9256 -4.3898 -4.3898 -4.2310 -4.2310 -4.1667 -4.1667 -1.6162 -1.6162 -1.5391 -1.5391 -1.3065 -1.3065 -1.1435 -1.1435 -1.0564 -1.0564 -0.8227 -0.8227 -0.6231 -0.6231 -0.5289 -0.5289 -0.4462 -0.4462 -0.2984 -0.2984 -0.2041 -0.2041 -0.0846 -0.0846 0.1974 0.1974 0.3496 0.3496 0.4331 0.4331 0.5965 0.5965 0.6289 0.6289 0.6766 0.6766 0.7209 0.7209 0.8046 0.8046 0.8354 0.8354 3.2148 3.2148 3.6395 3.6395 k = 0.5000 0.0919 0.4825 ( 11532 PWs) bands (ev): -15.2689 -15.2689 -13.2130 -13.2130 -13.1359 -13.1359 -13.1160 -13.1160 -12.8253 -12.8253 -12.7745 -12.7745 -11.0239 -11.0239 -10.9935 -10.9935 -10.9222 -10.9222 -4.4059 -4.4059 -4.2259 -4.2259 -4.1597 -4.1597 -1.6235 -1.6235 -1.5356 -1.5356 -1.3033 -1.3033 -1.1630 -1.1630 -1.0561 -1.0561 -0.8286 -0.8286 -0.6282 -0.6282 -0.5285 -0.5285 -0.4525 -0.4525 -0.2785 -0.2785 -0.1805 -0.1805 -0.0643 -0.0643 0.1985 0.1985 0.3511 0.3511 0.4283 0.4283 0.6036 0.6036 0.6264 0.6264 0.6758 0.6758 0.7171 0.7171 0.8092 0.8092 0.8400 0.8400 3.1643 3.1643 3.6532 3.6532 k = 0.5000 0.1050 0.4639 ( 11528 PWs) bands (ev): -15.2696 -15.2696 -13.2196 -13.2196 -13.1318 -13.1318 -13.1113 -13.1113 -12.8228 -12.8228 -12.7758 -12.7758 -11.0304 -11.0304 -10.9933 -10.9933 -10.9190 -10.9190 -4.4225 -4.4225 -4.2203 -4.2203 -4.1529 -4.1529 -1.6311 -1.6311 -1.5330 -1.5330 -1.3034 -1.3034 -1.1768 -1.1768 -1.0549 -1.0549 -0.8357 -0.8357 -0.6442 -0.6442 -0.5332 -0.5332 -0.4422 -0.4422 -0.2569 -0.2569 -0.1570 -0.1570 -0.0439 -0.0439 0.1999 0.1999 0.3526 0.3526 0.4233 0.4233 0.6066 0.6066 0.6236 0.6236 0.6783 0.6783 0.7146 0.7146 0.8138 0.8138 0.8447 0.8447 3.1116 3.1116 3.6685 3.6685 k = 0.5000 0.1181 0.4454 ( 11516 PWs) bands (ev): -15.2703 -15.2703 -13.2261 -13.2261 -13.1274 -13.1274 -13.1069 -13.1069 -12.8200 -12.8200 -12.7773 -12.7773 -11.0370 -11.0370 -10.9931 -10.9931 -10.9159 -10.9159 -4.4393 -4.4393 -4.2143 -4.2143 -4.1466 -4.1466 -1.6389 -1.6389 -1.5316 -1.5316 -1.3085 -1.3085 -1.1826 -1.1826 -1.0529 -1.0529 -0.8436 -0.8436 -0.6652 -0.6652 -0.5468 -0.5468 -0.4177 -0.4177 -0.2342 -0.2342 -0.1336 -0.1336 -0.0236 -0.0236 0.2017 0.2017 0.3539 0.3539 0.4184 0.4184 0.6023 0.6023 0.6225 0.6225 0.6841 0.6841 0.7145 0.7145 0.8185 0.8185 0.8495 0.8495 3.0576 3.0576 3.6848 3.6848 k = 0.5000 0.1312 0.4268 ( 11508 PWs) bands (ev): -15.2711 -15.2711 -13.2322 -13.2322 -13.1227 -13.1227 -13.1029 -13.1029 -12.8171 -12.8171 -12.7788 -12.7788 -11.0436 -11.0436 -10.9929 -10.9929 -10.9130 -10.9130 -4.4560 -4.4560 -4.2080 -4.2080 -4.1406 -4.1406 -1.6469 -1.6469 -1.5313 -1.5313 -1.3188 -1.3188 -1.1800 -1.1800 -1.0503 -1.0503 -0.8518 -0.8518 -0.6884 -0.6884 -0.5645 -0.5645 -0.3870 -0.3870 -0.2112 -0.2112 -0.1104 -0.1104 -0.0034 -0.0034 0.2042 0.2042 0.3546 0.3546 0.4141 0.4141 0.5933 0.5933 0.6197 0.6197 0.6927 0.6927 0.7176 0.7176 0.8232 0.8232 0.8541 0.8541 3.0029 3.0029 3.7017 3.7017 k = 0.5000 0.1443 0.4082 ( 11502 PWs) bands (ev): -15.2719 -15.2719 -13.2381 -13.2381 -13.1179 -13.1179 -13.0992 -13.0992 -12.8142 -12.8142 -12.7805 -12.7805 -11.0501 -11.0501 -10.9926 -10.9926 -10.9102 -10.9102 -4.4724 -4.4724 -4.2016 -4.2016 -4.1350 -4.1350 -1.6550 -1.6550 -1.5320 -1.5320 -1.3323 -1.3323 -1.1709 -1.1709 -1.0472 -1.0472 -0.8600 -0.8600 -0.7125 -0.7125 -0.5834 -0.5834 -0.3541 -0.3541 -0.1886 -0.1886 -0.0875 -0.0875 0.0165 0.0165 0.2074 0.2074 0.3544 0.3544 0.4107 0.4107 0.5825 0.5825 0.6130 0.6130 0.7037 0.7037 0.7238 0.7238 0.8278 0.8278 0.8586 0.8586 2.9483 2.9483 3.7188 3.7188 k = 0.5000 0.1575 0.3897 ( 11514 PWs) bands (ev): -15.2726 -15.2726 -13.2436 -13.2436 -13.1131 -13.1131 -13.0959 -13.0959 -12.8112 -12.8112 -12.7822 -12.7822 -11.0563 -11.0563 -10.9924 -10.9924 -10.9077 -10.9077 -4.4881 -4.4881 -4.1953 -4.1953 -4.1298 -4.1298 -1.6631 -1.6631 -1.5335 -1.5335 -1.3470 -1.3470 -1.1574 -1.1574 -1.0435 -1.0435 -0.8680 -0.8680 -0.7370 -0.7370 -0.6024 -0.6024 -0.3210 -0.3210 -0.1671 -0.1671 -0.0652 -0.0652 0.0361 0.0361 0.2116 0.2116 0.3532 0.3532 0.4086 0.4086 0.5708 0.5708 0.6027 0.6027 0.7157 0.7157 0.7324 0.7324 0.8323 0.8323 0.8628 0.8628 2.8945 2.8945 3.7356 3.7356 k = 0.5000 0.1706 0.3711 ( 11514 PWs) bands (ev): -15.2734 -15.2734 -13.2487 -13.2487 -13.1083 -13.1083 -13.0929 -13.0929 -12.8084 -12.8084 -12.7839 -12.7839 -11.0623 -11.0623 -10.9922 -10.9922 -10.9055 -10.9055 -4.5030 -4.5030 -4.1893 -4.1893 -4.1250 -4.1250 -1.6712 -1.6712 -1.5358 -1.5358 -1.3615 -1.3615 -1.1414 -1.1414 -1.0393 -1.0393 -0.8756 -0.8756 -0.7615 -0.7615 -0.6210 -0.6210 -0.2888 -0.2888 -0.1474 -0.1474 -0.0436 -0.0436 0.0552 0.0552 0.2171 0.2171 0.3507 0.3507 0.4080 0.4080 0.5586 0.5586 0.5900 0.5900 0.7279 0.7279 0.7427 0.7427 0.8366 0.8366 0.8667 0.8667 2.8422 2.8422 3.7516 3.7516 k = 0.5000 0.1837 0.3526 ( 11524 PWs) bands (ev): -15.2741 -15.2741 -13.2533 -13.2533 -13.1038 -13.1038 -13.0902 -13.0902 -12.8056 -12.8056 -12.7856 -12.7856 -11.0679 -11.0679 -10.9919 -10.9919 -10.9034 -10.9034 -4.5169 -4.5169 -4.1836 -4.1836 -4.1205 -4.1205 -1.6790 -1.6790 -1.5386 -1.5386 -1.3748 -1.3748 -1.1237 -1.1237 -1.0345 -1.0345 -0.8827 -0.8827 -0.7858 -0.7858 -0.6389 -0.6389 -0.2580 -0.2580 -0.1297 -0.1297 -0.0229 -0.0229 0.0736 0.0736 0.2242 0.2242 0.3472 0.3472 0.4087 0.4087 0.5463 0.5463 0.5759 0.5759 0.7394 0.7394 0.7541 0.7541 0.8406 0.8406 0.8703 0.8703 2.7922 2.7922 3.7665 3.7665 k = 0.5000 0.1968 0.3340 ( 11522 PWs) bands (ev): -15.2748 -15.2748 -13.2575 -13.2575 -13.0994 -13.0994 -13.0879 -13.0879 -12.8031 -12.8031 -12.7872 -12.7872 -11.0730 -11.0730 -10.9917 -10.9917 -10.9016 -10.9016 -4.5296 -4.5296 -4.1784 -4.1784 -4.1164 -4.1164 -1.6865 -1.6865 -1.5418 -1.5418 -1.3867 -1.3867 -1.1053 -1.1053 -1.0292 -1.0292 -0.8891 -0.8891 -0.8097 -0.8097 -0.6558 -0.6558 -0.2292 -0.2292 -0.1146 -0.1146 -0.0035 -0.0035 0.0910 0.0910 0.2329 0.2329 0.3430 0.3430 0.4103 0.4103 0.5339 0.5339 0.5609 0.5609 0.7498 0.7498 0.7658 0.7658 0.8443 0.8443 0.8737 0.8737 2.7453 2.7453 3.7800 3.7800 k = 0.5000 0.2099 0.3155 ( 11518 PWs) bands (ev): -15.2754 -15.2754 -13.2611 -13.2611 -13.0955 -13.0955 -13.0857 -13.0857 -12.8007 -12.8007 -12.7887 -12.7887 -11.0777 -11.0777 -10.9915 -10.9915 -10.9000 -10.9000 -4.5409 -4.5409 -4.1738 -4.1738 -4.1126 -4.1126 -1.6935 -1.6935 -1.5451 -1.5451 -1.3968 -1.3968 -1.0866 -1.0866 -1.0235 -1.0235 -0.8947 -0.8947 -0.8330 -0.8330 -0.6714 -0.6714 -0.2027 -0.2027 -0.1023 -0.1023 0.0144 0.0144 0.1068 0.1068 0.2433 0.2433 0.3387 0.3387 0.4125 0.4125 0.5217 0.5217 0.5459 0.5459 0.7592 0.7592 0.7772 0.7772 0.8475 0.8475 0.8767 0.8767 2.7024 2.7024 3.7918 3.7918 k = 0.5000 0.2231 0.2969 ( 11530 PWs) bands (ev): -15.2759 -15.2759 -13.2643 -13.2643 -13.0922 -13.0922 -13.0839 -13.0839 -12.7986 -12.7986 -12.7901 -12.7901 -11.0817 -11.0817 -10.9914 -10.9914 -10.8987 -10.8987 -4.5507 -4.5507 -4.1698 -4.1698 -4.1093 -4.1093 -1.6998 -1.6998 -1.5482 -1.5482 -1.4052 -1.4052 -1.0681 -1.0681 -1.0173 -1.0173 -0.8997 -0.8997 -0.8556 -0.8556 -0.6857 -0.6857 -0.1790 -0.1790 -0.0928 -0.0928 0.0304 0.0304 0.1208 0.1208 0.2549 0.2549 0.3346 0.3346 0.4150 0.4150 0.5098 0.5098 0.5312 0.5312 0.7675 0.7675 0.7876 0.7876 0.8503 0.8503 0.8796 0.8796 2.6643 2.6643 3.8018 3.8018 k = 0.5000 0.2362 0.2784 ( 11532 PWs) bands (ev): -15.2764 -15.2764 -13.2669 -13.2669 -13.0894 -13.0894 -13.0822 -13.0822 -12.7969 -12.7969 -12.7913 -12.7913 -11.0851 -11.0851 -10.9912 -10.9912 -10.8976 -10.8976 -4.5589 -4.5589 -4.1666 -4.1666 -4.1064 -4.1064 -1.7052 -1.7052 -1.5511 -1.5511 -1.4120 -1.4120 -1.0505 -1.0505 -1.0106 -1.0106 -0.9042 -0.9042 -0.8770 -0.8770 -0.6981 -0.6981 -0.1583 -0.1583 -0.0861 -0.0861 0.0442 0.0442 0.1327 0.1327 0.2668 0.2668 0.3312 0.3312 0.4175 0.4175 0.4986 0.4986 0.5177 0.5177 0.7744 0.7744 0.7967 0.7967 0.8526 0.8526 0.8821 0.8821 2.6317 2.6317 3.8100 3.8100 k = 0.5000 0.2493 0.2598 ( 11540 PWs) bands (ev): -15.2768 -15.2768 -13.2689 -13.2689 -13.0873 -13.0873 -13.0807 -13.0807 -12.7955 -12.7955 -12.7923 -12.7923 -11.0877 -11.0877 -10.9911 -10.9911 -10.8968 -10.8968 -4.5654 -4.5654 -4.1640 -4.1640 -4.1041 -4.1041 -1.7096 -1.7096 -1.5535 -1.5535 -1.4171 -1.4171 -1.0347 -1.0347 -1.0028 -1.0028 -0.9100 -0.9100 -0.8954 -0.8954 -0.7085 -0.7085 -0.1410 -0.1410 -0.0820 -0.0820 0.0554 0.0554 0.1423 0.1423 0.2773 0.2773 0.3292 0.3292 0.4198 0.4198 0.4885 0.4885 0.5059 0.5059 0.7799 0.7799 0.8042 0.8042 0.8542 0.8542 0.8842 0.8842 2.6055 2.6055 3.8163 3.8163 k = 0.5000 0.2624 0.2412 ( 11550 PWs) bands (ev): -15.2770 -15.2770 -13.2704 -13.2704 -13.0859 -13.0859 -13.0796 -13.0796 -12.7945 -12.7945 -12.7931 -12.7931 -11.0897 -11.0897 -10.9910 -10.9910 -10.8962 -10.8962 -4.5701 -4.5701 -4.1622 -4.1622 -4.1024 -4.1024 -1.7128 -1.7128 -1.5554 -1.5554 -1.4206 -1.4206 -1.0227 -1.0227 -0.9924 -0.9924 -0.9237 -0.9237 -0.9041 -0.9041 -0.7163 -0.7163 -0.1276 -0.1276 -0.0803 -0.0803 0.0638 0.0638 0.1494 0.1494 0.2852 0.2852 0.3288 0.3288 0.4219 0.4219 0.4801 0.4801 0.4968 0.4968 0.7839 0.7839 0.8098 0.8098 0.8553 0.8553 0.8858 0.8858 2.5863 2.5863 3.8207 3.8207 k = 0.5000 0.2756 0.2227 ( 11558 PWs) bands (ev): -15.2772 -15.2772 -13.2713 -13.2713 -13.0851 -13.0851 -13.0788 -13.0788 -12.7939 -12.7939 -12.7935 -12.7935 -11.0909 -11.0909 -10.9910 -10.9910 -10.8958 -10.8958 -4.5729 -4.5729 -4.1612 -4.1612 -4.1014 -4.1014 -1.7148 -1.7148 -1.5565 -1.5565 -1.4228 -1.4228 -1.0160 -1.0160 -0.9785 -0.9785 -0.9417 -0.9417 -0.9065 -0.9065 -0.7211 -0.7211 -0.1187 -0.1187 -0.0800 -0.0800 0.0689 0.0689 0.1539 0.1539 0.2896 0.2896 0.3295 0.3295 0.4233 0.4233 0.4743 0.4743 0.4911 0.4911 0.7863 0.7863 0.8132 0.8132 0.8559 0.8559 0.8869 0.8869 2.5745 2.5745 3.8234 3.8234 k = 0.5000 0.2887 0.2041 ( 11618 PWs) bands (ev): -15.2773 -15.2773 -13.2716 -13.2716 -13.0848 -13.0848 -13.0786 -13.0786 -12.7937 -12.7937 -12.7936 -12.7936 -11.0912 -11.0912 -10.9910 -10.9910 -10.8957 -10.8957 -4.5739 -4.5739 -4.1608 -4.1608 -4.1010 -4.1010 -1.7155 -1.7155 -1.5569 -1.5569 -1.4235 -1.4235 -1.0140 -1.0140 -0.9662 -0.9662 -0.9553 -0.9553 -0.9071 -0.9071 -0.7228 -0.7228 -0.1155 -0.1155 -0.0802 -0.0802 0.0706 0.0706 0.1554 0.1554 0.2910 0.2910 0.3300 0.3300 0.4239 0.4239 0.4722 0.4722 0.4891 0.4891 0.7871 0.7871 0.8144 0.8144 0.8561 0.8561 0.8872 0.8872 2.5706 2.5706 3.8243 3.8243 k = 0.5000 0.2887 0.2041 ( 11618 PWs) bands (ev): -15.2773 -15.2773 -13.2716 -13.2716 -13.0848 -13.0848 -13.0786 -13.0786 -12.7937 -12.7937 -12.7936 -12.7936 -11.0912 -11.0912 -10.9910 -10.9910 -10.8957 -10.8957 -4.5739 -4.5739 -4.1608 -4.1608 -4.1010 -4.1010 -1.7155 -1.7155 -1.5569 -1.5569 -1.4235 -1.4235 -1.0140 -1.0140 -0.9662 -0.9662 -0.9553 -0.9553 -0.9071 -0.9071 -0.7228 -0.7228 -0.1155 -0.1155 -0.0802 -0.0802 0.0706 0.0706 0.1554 0.1554 0.2910 0.2910 0.3300 0.3300 0.4239 0.4239 0.4722 0.4722 0.4891 0.4891 0.7871 0.7871 0.8144 0.8144 0.8561 0.8561 0.8872 0.8872 2.5706 2.5706 3.8243 3.8243 k = 0.4934 0.2849 0.2256 ( 11555 PWs) bands (ev): -15.2772 -15.2772 -13.2713 -13.2713 -13.0851 -13.0851 -13.0788 -13.0788 -12.7939 -12.7939 -12.7935 -12.7935 -11.0909 -11.0909 -10.9910 -10.9910 -10.8958 -10.8958 -4.5729 -4.5729 -4.1612 -4.1612 -4.1014 -4.1014 -1.7148 -1.7148 -1.5565 -1.5565 -1.4228 -1.4228 -1.0160 -1.0160 -0.9785 -0.9785 -0.9416 -0.9416 -0.9065 -0.9065 -0.7211 -0.7211 -0.1187 -0.1187 -0.0800 -0.0800 0.0689 0.0689 0.1539 0.1539 0.2896 0.2896 0.3295 0.3295 0.4233 0.4233 0.4743 0.4743 0.4911 0.4911 0.7863 0.7863 0.8132 0.8132 0.8559 0.8559 0.8869 0.8869 2.5745 2.5745 3.8234 3.8234 k = 0.4868 0.2811 0.2471 ( 11549 PWs) bands (ev): -15.2770 -15.2770 -13.2704 -13.2704 -13.0859 -13.0859 -13.0796 -13.0796 -12.7945 -12.7945 -12.7930 -12.7930 -11.0897 -11.0897 -10.9910 -10.9910 -10.8962 -10.8962 -4.5701 -4.5701 -4.1623 -4.1623 -4.1024 -4.1024 -1.7128 -1.7128 -1.5554 -1.5554 -1.4206 -1.4206 -1.0227 -1.0227 -0.9925 -0.9925 -0.9235 -0.9235 -0.9041 -0.9041 -0.7162 -0.7162 -0.1276 -0.1276 -0.0803 -0.0803 0.0637 0.0637 0.1494 0.1494 0.2852 0.2852 0.3288 0.3288 0.4219 0.4219 0.4801 0.4801 0.4969 0.4969 0.7839 0.7839 0.8097 0.8097 0.8553 0.8553 0.8858 0.8858 2.5864 2.5864 3.8207 3.8207 k = 0.4803 0.2773 0.2686 ( 11539 PWs) bands (ev): -15.2768 -15.2768 -13.2689 -13.2689 -13.0873 -13.0873 -13.0807 -13.0807 -12.7955 -12.7955 -12.7923 -12.7923 -11.0877 -11.0877 -10.9911 -10.9911 -10.8968 -10.8968 -4.5654 -4.5654 -4.1641 -4.1641 -4.1042 -4.1042 -1.7096 -1.7096 -1.5535 -1.5535 -1.4170 -1.4170 -1.0346 -1.0346 -1.0032 -1.0032 -0.9090 -0.9090 -0.8960 -0.8960 -0.7084 -0.7084 -0.1411 -0.1411 -0.0821 -0.0821 0.0553 0.0553 0.1423 0.1423 0.2773 0.2773 0.3291 0.3291 0.4199 0.4199 0.4886 0.4886 0.5060 0.5060 0.7798 0.7798 0.8043 0.8043 0.8540 0.8540 0.8843 0.8843 2.6057 2.6057 3.8162 3.8162 k = 0.4737 0.2735 0.2901 ( 11535 PWs) bands (ev): -15.2764 -15.2764 -13.2669 -13.2669 -13.0895 -13.0895 -13.0822 -13.0822 -12.7970 -12.7970 -12.7913 -12.7913 -11.0850 -11.0850 -10.9912 -10.9912 -10.8976 -10.8976 -4.5588 -4.5588 -4.1666 -4.1666 -4.1065 -4.1065 -1.7052 -1.7052 -1.5511 -1.5511 -1.4119 -1.4119 -1.0503 -1.0503 -1.0116 -1.0116 -0.9022 -0.9022 -0.8782 -0.8782 -0.6980 -0.6980 -0.1584 -0.1584 -0.0863 -0.0863 0.0438 0.0438 0.1330 0.1330 0.2666 0.2666 0.3309 0.3309 0.4178 0.4178 0.4986 0.4986 0.5178 0.5178 0.7740 0.7740 0.7974 0.7974 0.8517 0.8517 0.8825 0.8825 2.6320 2.6320 3.8099 3.8099 k = 0.4671 0.2697 0.3116 ( 11529 PWs) bands (ev): -15.2759 -15.2759 -13.2643 -13.2643 -13.0923 -13.0923 -13.0838 -13.0838 -12.7989 -12.7989 -12.7899 -12.7899 -11.0816 -11.0816 -10.9914 -10.9914 -10.8987 -10.8987 -4.5506 -4.5506 -4.1699 -4.1699 -4.1093 -4.1093 -1.6998 -1.6998 -1.5481 -1.5481 -1.4052 -1.4052 -1.0677 -1.0677 -1.0192 -1.0192 -0.8962 -0.8962 -0.8575 -0.8575 -0.6855 -0.6855 -0.1788 -0.1788 -0.0934 -0.0934 0.0293 0.0293 0.1219 0.1219 0.2547 0.2547 0.3336 0.3336 0.4160 0.4160 0.5097 0.5097 0.5314 0.5314 0.7662 0.7662 0.7898 0.7898 0.8478 0.8478 0.8810 0.8810 2.6647 2.6647 3.8017 3.8017 k = 0.4605 0.2659 0.3330 ( 11531 PWs) bands (ev): -15.2754 -15.2754 -13.2611 -13.2611 -13.0958 -13.0958 -13.0855 -13.0855 -12.8011 -12.8011 -12.7884 -12.7884 -11.0776 -11.0776 -10.9915 -10.9915 -10.9001 -10.9001 -4.5408 -4.5408 -4.1739 -4.1739 -4.1126 -4.1126 -1.6936 -1.6936 -1.5447 -1.5447 -1.3968 -1.3968 -1.0862 -1.0862 -1.0264 -1.0264 -0.8892 -0.8892 -0.8360 -0.8360 -0.6712 -0.6712 -0.2019 -0.2019 -0.1037 -0.1037 0.0120 0.0120 0.1097 0.1097 0.2428 0.2428 0.3364 0.3364 0.4150 0.4150 0.5213 0.5213 0.5460 0.5460 0.7563 0.7563 0.7822 0.7822 0.8420 0.8420 0.8799 0.8799 2.7029 2.7029 3.7915 3.7915 k = 0.4539 0.2621 0.3545 ( 11535 PWs) bands (ev): -15.2748 -15.2748 -13.2574 -13.2574 -13.1000 -13.1000 -13.0874 -13.0874 -12.8038 -12.8038 -12.7866 -12.7866 -11.0730 -11.0730 -10.9917 -10.9917 -10.9016 -10.9016 -4.5294 -4.5294 -4.1785 -4.1785 -4.1163 -4.1163 -1.6870 -1.6870 -1.5411 -1.5411 -1.3867 -1.3867 -1.1051 -1.1051 -1.0333 -1.0333 -0.8809 -0.8809 -0.8139 -0.8139 -0.6555 -0.6555 -0.2273 -0.2273 -0.1174 -0.1174 -0.0081 -0.0081 0.0970 0.0970 0.2315 0.2315 0.3386 0.3386 0.4154 0.4154 0.5331 0.5331 0.5610 0.5610 0.7447 0.7447 0.7749 0.7749 0.8342 0.8342 0.8795 0.8795 2.7459 2.7459 3.7795 3.7795 k = 0.4474 0.2583 0.3760 ( 11529 PWs) bands (ev): -15.2741 -15.2741 -13.2532 -13.2532 -13.1046 -13.1046 -13.0894 -13.0894 -12.8068 -12.8068 -12.7845 -12.7845 -11.0678 -11.0678 -10.9919 -10.9919 -10.9034 -10.9034 -4.5168 -4.5168 -4.1838 -4.1838 -4.1203 -4.1203 -1.6801 -1.6801 -1.5372 -1.5372 -1.3748 -1.3748 -1.1242 -1.1242 -1.0395 -1.0395 -0.8712 -0.8712 -0.7915 -0.7915 -0.6387 -0.6387 -0.2546 -0.2546 -0.1344 -0.1344 -0.0308 -0.0308 0.0844 0.0844 0.2213 0.2213 0.3398 0.3398 0.4177 0.4177 0.5449 0.5449 0.5756 0.5756 0.7319 0.7319 0.7679 0.7679 0.8249 0.8249 0.8794 0.8794 2.7926 2.7926 3.7657 3.7657 k = 0.4408 0.2545 0.3975 ( 11521 PWs) bands (ev): -15.2734 -15.2734 -13.2486 -13.2486 -13.1097 -13.1097 -13.0915 -13.0915 -12.8102 -12.8102 -12.7823 -12.7823 -11.0622 -11.0622 -10.9921 -10.9921 -10.9055 -10.9055 -4.5030 -4.5030 -4.1896 -4.1896 -4.1245 -4.1245 -1.6733 -1.6733 -1.5334 -1.5334 -1.3614 -1.3614 -1.1431 -1.1431 -1.0450 -1.0450 -0.8603 -0.8603 -0.7689 -0.7689 -0.6209 -0.6209 -0.2831 -0.2831 -0.1545 -0.1545 -0.0559 -0.0559 0.0724 0.0724 0.2117 0.2117 0.3400 0.3400 0.4222 0.4222 0.5565 0.5565 0.5891 0.5891 0.7190 0.7190 0.7610 0.7610 0.8144 0.8144 0.8794 0.8794 2.8421 2.8421 3.7503 3.7503 k = 0.4342 0.2507 0.4190 ( 11519 PWs) bands (ev): -15.2726 -15.2726 -13.2435 -13.2435 -13.1150 -13.1150 -13.0937 -13.0937 -12.8139 -12.8139 -12.7799 -12.7799 -11.0563 -11.0563 -10.9924 -10.9924 -10.9078 -10.9078 -4.4882 -4.4882 -4.1958 -4.1958 -4.1289 -4.1289 -1.6670 -1.6670 -1.5297 -1.5297 -1.3463 -1.3463 -1.1616 -1.1616 -1.0493 -1.0493 -0.8483 -0.8483 -0.7463 -0.7463 -0.6025 -0.6025 -0.3125 -0.3125 -0.1774 -0.1774 -0.0826 -0.0826 0.0612 0.0612 0.2024 0.2024 0.3395 0.3395 0.4286 0.4286 0.5677 0.5677 0.6004 0.6004 0.7069 0.7069 0.7544 0.7544 0.8034 0.8034 0.8795 0.8795 2.8934 2.8934 3.7337 3.7337 k = 0.4276 0.2469 0.4405 ( 11519 PWs) bands (ev): -15.2719 -15.2719 -13.2381 -13.2381 -13.1205 -13.1205 -13.0960 -13.0960 -12.8179 -12.8179 -12.7774 -12.7774 -11.0501 -11.0501 -10.9926 -10.9926 -10.9102 -10.9102 -4.4729 -4.4729 -4.2022 -4.2022 -4.1335 -4.1335 -1.6616 -1.6616 -1.5265 -1.5265 -1.3299 -1.3299 -1.1788 -1.1788 -1.0525 -1.0525 -0.8354 -0.8354 -0.7239 -0.7239 -0.5838 -0.5838 -0.3419 -0.3419 -0.2027 -0.2027 -0.1103 -0.1103 0.0508 0.0508 0.1929 0.1929 0.3390 0.3390 0.4367 0.4367 0.5785 0.5785 0.6082 0.6082 0.6969 0.6969 0.7478 0.7478 0.7923 0.7923 0.8795 0.8795 2.9456 2.9456 3.7164 3.7164 k = 0.4211 0.2431 0.4620 ( 11521 PWs) bands (ev): -15.2711 -15.2711 -13.2323 -13.2323 -13.1260 -13.1260 -13.0985 -13.0985 -12.8222 -12.8222 -12.7748 -12.7748 -11.0438 -11.0438 -10.9928 -10.9928 -10.9129 -10.9129 -4.4572 -4.4572 -4.2086 -4.2086 -4.1382 -4.1382 -1.6572 -1.6572 -1.5241 -1.5241 -1.3122 -1.3122 -1.1943 -1.1943 -1.0542 -1.0542 -0.8219 -0.8219 -0.7022 -0.7022 -0.5652 -0.5652 -0.3707 -0.3707 -0.2299 -0.2299 -0.1382 -0.1382 0.0411 0.0411 0.1827 0.1827 0.3389 0.3389 0.4459 0.4459 0.5885 0.5885 0.6112 0.6112 0.6905 0.6905 0.7415 0.7415 0.7817 0.7817 0.8793 0.8793 2.9977 2.9977 3.6989 3.6989 k = 0.4145 0.2393 0.4835 ( 11523 PWs) bands (ev): -15.2704 -15.2704 -13.2263 -13.2263 -13.1315 -13.1315 -13.1009 -13.1009 -12.8267 -12.8267 -12.7720 -12.7720 -11.0375 -11.0375 -10.9929 -10.9929 -10.9157 -10.9157 -4.4415 -4.4415 -4.2148 -4.2148 -4.1430 -4.1430 -1.6542 -1.6542 -1.5232 -1.5232 -1.2937 -1.2937 -1.2072 -1.2072 -1.0546 -1.0546 -0.8079 -0.8079 -0.6815 -0.6815 -0.5474 -0.5474 -0.3975 -0.3975 -0.2586 -0.2586 -0.1654 -0.1654 0.0320 0.0320 0.1716 0.1716 0.3395 0.3395 0.4559 0.4559 0.5962 0.5962 0.6101 0.6101 0.6880 0.6880 0.7357 0.7357 0.7724 0.7724 0.8789 0.8789 3.0484 3.0484 3.6818 3.6818 k = 0.4079 0.2355 0.5049 ( 11524 PWs) bands (ev): -15.2697 -15.2697 -13.2202 -13.2202 -13.1368 -13.1368 -13.1035 -13.1035 -12.8314 -12.8314 -12.7692 -12.7692 -11.0312 -11.0312 -10.9930 -10.9930 -10.9187 -10.9187 -4.4262 -4.4262 -4.2204 -4.2204 -4.1479 -4.1479 -1.6526 -1.6526 -1.5242 -1.5242 -1.2745 -1.2745 -1.2167 -1.2167 -1.0533 -1.0533 -0.7940 -0.7940 -0.6629 -0.6629 -0.5316 -0.5316 -0.4200 -0.4200 -0.2881 -0.2881 -0.1910 -0.1910 0.0231 0.0231 0.1595 0.1595 0.3408 0.3408 0.4664 0.4664 0.5953 0.5953 0.6122 0.6122 0.6878 0.6878 0.7309 0.7309 0.7647 0.7647 0.8782 0.8782 3.0968 3.0968 3.6660 3.6660 k = 0.4013 0.2317 0.5264 ( 11520 PWs) bands (ev): -15.2690 -15.2690 -13.2140 -13.2140 -13.1417 -13.1417 -13.1060 -13.1060 -12.8362 -12.8362 -12.7663 -12.7663 -11.0253 -11.0253 -10.9930 -10.9930 -10.9217 -10.9217 -4.4118 -4.4118 -4.2253 -4.2253 -4.1528 -4.1528 -1.6524 -1.6524 -1.5278 -1.5278 -1.2552 -1.2552 -1.2224 -1.2224 -1.0503 -1.0503 -0.7808 -0.7808 -0.6477 -0.6477 -0.5200 -0.5200 -0.4348 -0.4348 -0.3176 -0.3176 -0.2141 -0.2141 0.0144 0.0144 0.1466 0.1466 0.3428 0.3428 0.4770 0.4770 0.5867 0.5867 0.6184 0.6184 0.6879 0.6879 0.7279 0.7279 0.7590 0.7590 0.8773 0.8773 3.1415 3.1415 3.6524 3.6524 k = 0.3947 0.2279 0.5479 ( 11513 PWs) bands (ev): -15.2684 -15.2684 -13.2080 -13.2080 -13.1461 -13.1461 -13.1085 -13.1085 -12.8411 -12.8411 -12.7634 -12.7634 -11.0199 -11.0199 -10.9929 -10.9929 -10.9246 -10.9246 -4.3988 -4.3988 -4.2291 -4.2291 -4.1577 -4.1577 -1.6537 -1.6537 -1.5341 -1.5341 -1.2365 -1.2365 -1.2239 -1.2239 -1.0455 -1.0455 -0.7691 -0.7691 -0.6382 -0.6382 -0.5135 -0.5135 -0.4395 -0.4395 -0.3450 -0.3450 -0.2343 -0.2343 0.0057 0.0057 0.1330 0.1330 0.3452 0.3452 0.4874 0.4874 0.5763 0.5763 0.6239 0.6239 0.6875 0.6875 0.7268 0.7268 0.7553 0.7553 0.8761 0.8761 3.1813 3.1813 3.6418 3.6418 k = 0.3882 0.2241 0.5694 ( 11517 PWs) bands (ev): -15.2680 -15.2680 -13.2023 -13.2023 -13.1497 -13.1497 -13.1111 -13.1111 -12.8459 -12.8459 -12.7606 -12.7606 -11.0153 -11.0153 -10.9926 -10.9926 -10.9274 -10.9274 -4.3877 -4.3877 -4.2317 -4.2317 -4.1623 -4.1623 -1.6561 -1.6561 -1.5429 -1.5429 -1.2245 -1.2245 -1.2161 -1.2161 -1.0386 -1.0386 -0.7606 -0.7606 -0.6354 -0.6354 -0.5087 -0.5087 -0.4386 -0.4386 -0.3664 -0.3664 -0.2508 -0.2508 -0.0030 -0.0030 0.1192 0.1192 0.3476 0.3476 0.4973 0.4973 0.5662 0.5662 0.6275 0.6275 0.6874 0.6874 0.7270 0.7270 0.7533 0.7533 0.8746 0.8746 3.2151 3.2151 3.6351 3.6351 k = 0.3816 0.2203 0.5909 ( 11503 PWs) bands (ev): -15.2676 -15.2676 -13.1973 -13.1973 -13.1523 -13.1523 -13.1136 -13.1136 -12.8506 -12.8506 -12.7577 -12.7577 -11.0116 -11.0116 -10.9922 -10.9922 -10.9297 -10.9297 -4.3787 -4.3787 -4.2330 -4.2330 -4.1667 -4.1667 -1.6597 -1.6597 -1.5536 -1.5536 -1.2197 -1.2197 -1.1999 -1.1999 -1.0295 -1.0295 -0.7572 -0.7572 -0.6373 -0.6373 -0.5032 -0.5032 -0.4414 -0.4414 -0.3749 -0.3749 -0.2630 -0.2630 -0.0119 -0.0119 0.1053 0.1053 0.3499 0.3499 0.5059 0.5059 0.5574 0.5574 0.6289 0.6289 0.6885 0.6885 0.7280 0.7280 0.7528 0.7528 0.8728 0.8728 3.2419 3.2419 3.6327 3.6327 k = 0.3750 0.2165 0.6124 ( 11494 PWs) bands (ev): -15.2674 -15.2674 -13.1933 -13.1933 -13.1535 -13.1535 -13.1160 -13.1160 -12.8551 -12.8551 -12.7548 -12.7548 -11.0090 -11.0090 -10.9919 -10.9919 -10.9314 -10.9314 -4.3720 -4.3720 -4.2332 -4.2332 -4.1704 -4.1704 -1.6640 -1.6640 -1.5656 -1.5656 -1.2143 -1.2143 -1.1850 -1.1850 -1.0181 -1.0181 -0.7603 -0.7603 -0.6395 -0.6395 -0.5024 -0.5024 -0.4451 -0.4451 -0.3706 -0.3706 -0.2697 -0.2697 -0.0208 -0.0208 0.0916 0.0916 0.3519 0.3519 0.5126 0.5126 0.5510 0.5510 0.6286 0.6286 0.6912 0.6912 0.7294 0.7294 0.7531 0.7531 0.8707 0.8707 3.2616 3.2616 3.6342 3.6342 k = 0.6250-0.0722 0.4082 ( 11494 PWs) bands (ev): -15.2674 -15.2674 -13.1933 -13.1933 -13.1535 -13.1535 -13.1160 -13.1160 -12.8551 -12.8551 -12.7548 -12.7548 -11.0090 -11.0090 -10.9919 -10.9919 -10.9314 -10.9314 -4.3720 -4.3720 -4.2332 -4.2332 -4.1704 -4.1704 -1.6640 -1.6640 -1.5656 -1.5656 -1.2143 -1.2143 -1.1850 -1.1850 -1.0181 -1.0181 -0.7603 -0.7603 -0.6395 -0.6395 -0.5024 -0.5024 -0.4451 -0.4451 -0.3706 -0.3706 -0.2697 -0.2697 -0.0208 -0.0208 0.0916 0.0916 0.3519 0.3519 0.5126 0.5126 0.5510 0.5510 0.6286 0.6286 0.6912 0.6912 0.7294 0.7294 0.7531 0.7531 0.8707 0.8707 3.2616 3.2616 3.6342 3.6342 k = 0.6136-0.0919 0.4082 ( 11518 PWs) bands (ev): -15.2671 -15.2671 -13.1874 -13.1874 -13.1541 -13.1541 -13.1200 -13.1200 -12.8626 -12.8626 -12.7501 -12.7501 -11.0059 -11.0059 -10.9915 -10.9915 -10.9334 -10.9334 -4.3627 -4.3627 -4.2340 -4.2340 -4.1754 -4.1754 -1.6724 -1.6724 -1.5879 -1.5879 -1.2035 -1.2035 -1.1613 -1.1613 -0.9971 -0.9971 -0.7706 -0.7706 -0.6445 -0.6445 -0.5105 -0.5105 -0.4449 -0.4449 -0.3539 -0.3539 -0.2741 -0.2741 -0.0362 -0.0362 0.0689 0.0689 0.3547 0.3547 0.5169 0.5169 0.5467 0.5467 0.6284 0.6284 0.6966 0.6966 0.7322 0.7322 0.7546 0.7546 0.8669 0.8669 3.2889 3.2889 3.6382 3.6382 k = 0.6023-0.1115 0.4082 ( 11524 PWs) bands (ev): -15.2669 -15.2669 -13.1814 -13.1814 -13.1547 -13.1547 -13.1239 -13.1239 -12.8700 -12.8700 -12.7455 -12.7455 -11.0035 -11.0035 -10.9912 -10.9912 -10.9351 -10.9351 -4.3540 -4.3540 -4.2364 -4.2364 -4.1784 -4.1784 -1.6811 -1.6811 -1.6110 -1.6110 -1.1905 -1.1905 -1.1378 -1.1378 -0.9781 -0.9781 -0.7779 -0.7779 -0.6540 -0.6540 -0.5192 -0.5192 -0.4452 -0.4452 -0.3354 -0.3354 -0.2731 -0.2731 -0.0521 -0.0521 0.0476 0.0476 0.3567 0.3567 0.5115 0.5115 0.5494 0.5494 0.6311 0.6311 0.7013 0.7013 0.7348 0.7348 0.7567 0.7567 0.8631 0.8631 3.3146 3.3146 3.6384 3.6384 k = 0.5909-0.1312 0.4082 ( 11540 PWs) bands (ev): -15.2668 -15.2668 -13.1753 -13.1753 -13.1552 -13.1552 -13.1274 -13.1274 -12.8772 -12.8772 -12.7412 -12.7412 -11.0017 -11.0017 -10.9909 -10.9909 -10.9364 -10.9364 -4.3460 -4.3460 -4.2400 -4.2400 -4.1797 -4.1797 -1.6897 -1.6897 -1.6339 -1.6339 -1.1764 -1.1764 -1.1149 -1.1149 -0.9623 -0.9623 -0.7816 -0.7816 -0.6664 -0.6664 -0.5282 -0.5282 -0.4446 -0.4446 -0.3225 -0.3225 -0.2633 -0.2633 -0.0685 -0.0685 0.0285 0.0285 0.3580 0.3580 0.5026 0.5026 0.5520 0.5520 0.6375 0.6375 0.7053 0.7053 0.7372 0.7372 0.7593 0.7593 0.8593 0.8593 3.3378 3.3378 3.6332 3.6332 k = 0.5795-0.1509 0.4082 ( 11540 PWs) bands (ev): -15.2667 -15.2667 -13.1695 -13.1695 -13.1555 -13.1555 -13.1307 -13.1307 -12.8841 -12.8841 -12.7373 -12.7373 -11.0005 -11.0005 -10.9905 -10.9905 -10.9372 -10.9372 -4.3391 -4.3391 -4.2441 -4.2441 -4.1798 -4.1798 -1.6980 -1.6980 -1.6554 -1.6554 -1.1620 -1.1620 -1.0930 -1.0930 -0.9510 -0.9510 -0.7810 -0.7810 -0.6802 -0.6802 -0.5372 -0.5372 -0.4422 -0.4422 -0.3181 -0.3181 -0.2446 -0.2446 -0.0854 -0.0854 0.0127 0.0127 0.3583 0.3583 0.4934 0.4934 0.5516 0.5516 0.6470 0.6470 0.7088 0.7088 0.7392 0.7392 0.7624 0.7624 0.8557 0.8557 3.3575 3.3575 3.6237 3.6237 k = 0.5682-0.1706 0.4082 ( 11548 PWs) bands (ev): -15.2667 -15.2667 -13.1643 -13.1643 -13.1553 -13.1553 -13.1336 -13.1336 -12.8905 -12.8905 -12.7337 -12.7337 -10.9997 -10.9997 -10.9903 -10.9903 -10.9378 -10.9378 -4.3336 -4.3336 -4.2479 -4.2479 -4.1790 -4.1790 -1.7061 -1.7061 -1.6748 -1.6748 -1.1480 -1.1480 -1.0723 -1.0723 -0.9444 -0.9444 -0.7763 -0.7763 -0.6941 -0.6941 -0.5463 -0.5463 -0.4377 -0.4377 -0.3192 -0.3192 -0.2228 -0.2228 -0.1026 -0.1026 0.0008 0.0008 0.3578 0.3578 0.4848 0.4848 0.5484 0.5484 0.6583 0.6583 0.7119 0.7119 0.7409 0.7409 0.7657 0.7657 0.8523 0.8523 3.3731 3.3731 3.6132 3.6132 k = 0.5568-0.1903 0.4082 ( 11556 PWs) bands (ev): -15.2667 -15.2667 -13.1607 -13.1607 -13.1540 -13.1540 -13.1360 -13.1360 -12.8964 -12.8964 -12.7306 -12.7306 -10.9993 -10.9993 -10.9900 -10.9900 -10.9381 -10.9381 -4.3295 -4.3295 -4.2511 -4.2511 -4.1778 -4.1778 -1.7141 -1.7141 -1.6912 -1.6912 -1.1349 -1.1349 -1.0530 -1.0530 -0.9423 -0.9423 -0.7686 -0.7686 -0.7072 -0.7072 -0.5551 -0.5551 -0.4310 -0.4310 -0.3231 -0.3231 -0.2022 -0.2022 -0.1194 -0.1194 -0.0067 -0.0067 0.3566 0.3566 0.4774 0.4774 0.5436 0.5436 0.6696 0.6696 0.7152 0.7152 0.7423 0.7423 0.7686 0.7686 0.8492 0.8492 3.3841 3.3841 3.6045 3.6045 k = 0.5455-0.2099 0.4082 ( 11570 PWs) bands (ev): -15.2667 -15.2667 -13.1594 -13.1594 -13.1511 -13.1511 -13.1379 -13.1379 -12.9015 -12.9015 -12.7281 -12.7281 -10.9992 -10.9992 -10.9898 -10.9898 -10.9383 -10.9383 -4.3269 -4.3269 -4.2532 -4.2532 -4.1765 -4.1765 -1.7223 -1.7223 -1.7037 -1.7037 -1.1233 -1.1233 -1.0354 -1.0354 -0.9437 -0.9437 -0.7604 -0.7604 -0.7177 -0.7177 -0.5634 -0.5634 -0.4223 -0.4223 -0.3292 -0.3292 -0.1852 -0.1852 -0.1348 -0.1348 -0.0102 -0.0102 0.3548 0.3548 0.4712 0.4712 0.5382 0.5382 0.6794 0.6794 0.7189 0.7189 0.7434 0.7434 0.7708 0.7708 0.8466 0.8466 3.3908 3.3908 3.5987 3.5987 k = 0.5341-0.2296 0.4082 ( 11566 PWs) bands (ev): -15.2667 -15.2667 -13.1591 -13.1591 -13.1480 -13.1480 -13.1393 -13.1393 -12.9058 -12.9058 -12.7260 -12.7260 -10.9992 -10.9992 -10.9896 -10.9896 -10.9383 -10.9383 -4.3253 -4.3253 -4.2544 -4.2544 -4.1753 -4.1753 -1.7305 -1.7305 -1.7119 -1.7119 -1.1137 -1.1137 -1.0198 -1.0198 -0.9475 -0.9475 -0.7551 -0.7551 -0.7233 -0.7233 -0.5708 -0.5708 -0.4118 -0.4118 -0.3372 -0.3372 -0.1729 -0.1729 -0.1477 -0.1477 -0.0103 -0.0103 0.3528 0.3528 0.4664 0.4664 0.5331 0.5331 0.6869 0.6869 0.7234 0.7234 0.7443 0.7443 0.7720 0.7720 0.8446 0.8446 3.3939 3.3939 3.5957 3.5957 k = 0.5227-0.2493 0.4082 ( 11538 PWs) bands (ev): -15.2667 -15.2667 -13.1590 -13.1590 -13.1458 -13.1458 -13.1399 -13.1399 -12.9089 -12.9089 -12.7245 -12.7245 -10.9992 -10.9992 -10.9895 -10.9895 -10.9382 -10.9382 -4.3246 -4.3246 -4.2550 -4.2550 -4.1743 -4.1743 -1.7375 -1.7375 -1.7169 -1.7169 -1.1064 -1.1064 -1.0065 -1.0065 -0.9526 -0.9526 -0.7551 -0.7551 -0.7226 -0.7226 -0.5768 -0.5768 -0.3999 -0.3999 -0.3470 -0.3470 -0.1657 -0.1657 -0.1566 -0.1566 -0.0085 -0.0085 0.3509 0.3509 0.4629 0.4629 0.5290 0.5290 0.6916 0.6916 0.7281 0.7281 0.7450 0.7450 0.7722 0.7722 0.8431 0.8431 3.3948 3.3948 3.5947 3.5947 k = 0.5114-0.2690 0.4082 ( 11558 PWs) bands (ev): -15.2667 -15.2667 -13.1591 -13.1591 -13.1449 -13.1449 -13.1398 -13.1398 -12.9108 -12.9108 -12.7236 -12.7236 -10.9993 -10.9993 -10.9894 -10.9894 -10.9382 -10.9382 -4.3244 -4.3244 -4.2552 -4.2552 -4.1737 -4.1737 -1.7421 -1.7421 -1.7197 -1.7197 -1.1019 -1.1019 -0.9965 -0.9965 -0.9578 -0.9578 -0.7572 -0.7572 -0.7195 -0.7195 -0.5809 -0.5809 -0.3877 -0.3877 -0.3579 -0.3579 -0.1663 -0.1663 -0.1579 -0.1579 -0.0066 -0.0066 0.3496 0.3496 0.4609 0.4609 0.5263 0.5263 0.6941 0.6941 0.7318 0.7318 0.7455 0.7455 0.7719 0.7719 0.8423 0.8423 3.3948 3.3948 3.5945 3.5945 k = 0.5000-0.2887 0.4082 ( 11574 PWs) bands (ev): -15.2667 -15.2667 -13.1591 -13.1591 -13.1447 -13.1447 -13.1396 -13.1396 -12.9115 -12.9115 -12.7233 -12.7233 -10.9993 -10.9993 -10.9894 -10.9894 -10.9382 -10.9382 -4.3243 -4.3243 -4.2552 -4.2552 -4.1735 -4.1735 -1.7437 -1.7437 -1.7205 -1.7205 -1.1003 -1.1003 -0.9924 -0.9924 -0.9603 -0.9603 -0.7583 -0.7583 -0.7181 -0.7181 -0.5823 -0.5823 -0.3796 -0.3796 -0.3656 -0.3656 -0.1678 -0.1678 -0.1570 -0.1570 -0.0057 -0.0057 0.3491 0.3491 0.4603 0.4603 0.5253 0.5253 0.6949 0.6949 0.7333 0.7333 0.7456 0.7456 0.7717 0.7717 0.8420 0.8420 3.3947 3.3947 3.5946 3.5946 Writing output data file SexBr3Nx2.save init_run : 0.22s CPU 0.31s WALL ( 1 calls) electrons : 200.95s CPU 203.34s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.04s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 200.95s CPU 203.33s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.02s CPU 0.02s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.05s WALL ( 209 calls) cegterg : 181.61s CPU 183.33s WALL ( 212 calls) Called by sum_band: Called by *egterg: h_psi : 118.23s CPU 120.02s WALL ( 3858 calls) s_psi : 2.29s CPU 2.33s WALL ( 3858 calls) g_psi : 0.23s CPU 0.21s WALL ( 3437 calls) cdiaghg : 54.70s CPU 55.09s WALL ( 3646 calls) cegterg:over : 9.08s CPU 9.09s WALL ( 3437 calls) cegterg:upda : 6.03s CPU 6.09s WALL ( 3437 calls) cegterg:last : 4.16s CPU 4.17s WALL ( 630 calls) cdiaghg:chol : 2.18s CPU 2.22s WALL ( 3646 calls) cdiaghg:inve : 1.30s CPU 1.38s WALL ( 3646 calls) cdiaghg:para : 3.06s CPU 3.25s WALL ( 7292 calls) Called by h_psi: h_psi:vloc : 111.27s CPU 112.89s WALL ( 3858 calls) h_psi:vnl : 6.72s CPU 6.89s WALL ( 3858 calls) add_vuspsi : 2.74s CPU 2.65s WALL ( 3858 calls) General routines calbec : 3.97s CPU 4.22s WALL ( 3858 calls) fft : 0.02s CPU 0.03s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 105.93s CPU 107.45s WALL ( 526008 calls) interpolate : 0.01s CPU 0.01s WALL ( 4 calls) davcio : 0.21s CPU 0.25s WALL ( 418 calls) Parallel routines fft_scatter : 67.58s CPU 68.52s WALL ( 526031 calls) PWSCF : 4m 2.83s CPU 4m18.69s WALL This run was terminated on: 4:27: 7 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=