Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 21:18:35 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: ./CsxBHx3.save/ file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 50 50 13 2020 1971 278 Max 51 51 14 2026 1986 284 Sum 3655 3607 967 145679 142463 20179 bravais-lattice index = 14 lattice parameter (alat) = 12.7798 a.u. unit-cell volume = 1475.8942 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 42.00 number of Kohn-Sham states= 50 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 325.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.779781 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 H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 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 Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) B 3.00 10.81100 B( 1.00) Cs 9.00 132.90550 Cs( 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= 226 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044248 k( 2) = ( 0.0151515 -0.0087477 0.0123712), wk = 0.0044248 k( 3) = ( 0.0303030 -0.0174955 0.0247423), wk = 0.0044248 k( 4) = ( 0.0454546 -0.0262432 0.0371135), wk = 0.0044248 k( 5) = ( 0.0606061 -0.0349909 0.0494846), wk = 0.0044248 k( 6) = ( 0.0757576 -0.0437387 0.0618558), wk = 0.0044248 k( 7) = ( 0.0909091 -0.0524864 0.0742270), wk = 0.0044248 k( 8) = ( 0.1060606 -0.0612341 0.0865981), wk = 0.0044248 k( 9) = ( 0.1212121 -0.0699819 0.0989693), wk = 0.0044248 k( 10) = ( 0.1363636 -0.0787296 0.1113404), wk = 0.0044248 k( 11) = ( 0.1515151 -0.0874773 0.1237116), wk = 0.0044248 k( 12) = ( 0.1666667 -0.0962250 0.1360828), wk = 0.0044248 k( 13) = ( 0.1818182 -0.1049728 0.1484539), wk = 0.0044248 k( 14) = ( 0.1969697 -0.1137205 0.1608251), wk = 0.0044248 k( 15) = ( 0.2121212 -0.1224682 0.1731962), wk = 0.0044248 k( 16) = ( 0.2272727 -0.1312160 0.1855674), wk = 0.0044248 k( 17) = ( 0.2424242 -0.1399637 0.1979386), wk = 0.0044248 k( 18) = ( 0.2575758 -0.1487114 0.2103097), wk = 0.0044248 k( 19) = ( 0.2727273 -0.1574592 0.2226809), wk = 0.0044248 k( 20) = ( 0.2878788 -0.1662069 0.2350520), wk = 0.0044248 k( 21) = ( 0.3030303 -0.1749546 0.2474232), wk = 0.0044248 k( 22) = ( 0.3181818 -0.1837024 0.2597944), wk = 0.0044248 k( 23) = ( 0.3333333 -0.1924501 0.2721655), wk = 0.0044248 k( 24) = ( 0.3484849 -0.2011978 0.2845367), wk = 0.0044248 k( 25) = ( 0.3636364 -0.2099456 0.2969078), wk = 0.0044248 k( 26) = ( 0.3787879 -0.2186933 0.3092790), wk = 0.0044248 k( 27) = ( 0.3939394 -0.2274410 0.3216502), wk = 0.0044248 k( 28) = ( 0.4090909 -0.2361887 0.3340213), wk = 0.0044248 k( 29) = ( 0.4242424 -0.2449365 0.3463925), wk = 0.0044248 k( 30) = ( 0.4393939 -0.2536842 0.3587636), wk = 0.0044248 k( 31) = ( 0.4545455 -0.2624319 0.3711348), wk = 0.0044248 k( 32) = ( 0.4696970 -0.2711797 0.3835060), wk = 0.0044248 k( 33) = ( 0.4848485 -0.2799274 0.3958771), wk = 0.0044248 k( 34) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0044248 k( 35) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0044248 k( 36) = ( 0.5000000 -0.2716942 0.4202556), wk = 0.0044248 k( 37) = ( 0.5000000 -0.2547134 0.4322629), wk = 0.0044248 k( 38) = ( 0.5000000 -0.2377325 0.4442702), wk = 0.0044248 k( 39) = ( 0.5000000 -0.2207516 0.4562775), wk = 0.0044248 k( 40) = ( 0.5000000 -0.2037707 0.4682848), wk = 0.0044248 k( 41) = ( 0.5000000 -0.1867898 0.4802921), wk = 0.0044248 k( 42) = ( 0.5000000 -0.1698089 0.4922994), wk = 0.0044248 k( 43) = ( 0.5000000 -0.1528280 0.5043067), wk = 0.0044248 k( 44) = ( 0.5000000 -0.1358471 0.5163140), wk = 0.0044248 k( 45) = ( 0.5000000 -0.1188662 0.5283213), wk = 0.0044248 k( 46) = ( 0.5000000 -0.1018853 0.5403286), wk = 0.0044248 k( 47) = ( 0.5000000 -0.0849044 0.5523359), wk = 0.0044248 k( 48) = ( 0.5000000 -0.0679236 0.5643432), wk = 0.0044248 k( 49) = ( 0.5000000 -0.0509427 0.5763505), wk = 0.0044248 k( 50) = ( 0.5000000 -0.0339618 0.5883578), wk = 0.0044248 k( 51) = ( 0.5000000 -0.0169809 0.6003651), wk = 0.0044248 k( 52) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0044248 k( 53) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0044248 k( 54) = ( 0.4895833 0.0180422 0.6123724), wk = 0.0044248 k( 55) = ( 0.4791667 0.0360844 0.6123724), wk = 0.0044248 k( 56) = ( 0.4687500 0.0541266 0.6123724), wk = 0.0044248 k( 57) = ( 0.4583333 0.0721688 0.6123724), wk = 0.0044248 k( 58) = ( 0.4479167 0.0902110 0.6123724), wk = 0.0044248 k( 59) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0044248 k( 60) = ( 0.4270833 0.1262954 0.6123724), wk = 0.0044248 k( 61) = ( 0.4166667 0.1443376 0.6123724), wk = 0.0044248 k( 62) = ( 0.4062500 0.1623798 0.6123724), wk = 0.0044248 k( 63) = ( 0.3958333 0.1804220 0.6123724), wk = 0.0044248 k( 64) = ( 0.3854167 0.1984641 0.6123724), wk = 0.0044248 k( 65) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0044248 k( 66) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0044248 k( 67) = ( 0.3642857 0.2103205 0.5948761), wk = 0.0044248 k( 68) = ( 0.3535714 0.2041346 0.5773797), wk = 0.0044248 k( 69) = ( 0.3428571 0.1979487 0.5598834), wk = 0.0044248 k( 70) = ( 0.3321429 0.1917628 0.5423870), wk = 0.0044248 k( 71) = ( 0.3214286 0.1855769 0.5248907), wk = 0.0044248 k( 72) = ( 0.3107143 0.1793910 0.5073943), wk = 0.0044248 k( 73) = ( 0.3000000 0.1732051 0.4898979), wk = 0.0044248 k( 74) = ( 0.2892857 0.1670192 0.4724016), wk = 0.0044248 k( 75) = ( 0.2785714 0.1608333 0.4549052), wk = 0.0044248 k( 76) = ( 0.2678571 0.1546474 0.4374089), wk = 0.0044248 k( 77) = ( 0.2571429 0.1484615 0.4199125), wk = 0.0044248 k( 78) = ( 0.2464286 0.1422756 0.4024162), wk = 0.0044248 k( 79) = ( 0.2357143 0.1360897 0.3849198), wk = 0.0044248 k( 80) = ( 0.2250000 0.1299038 0.3674235), wk = 0.0044248 k( 81) = ( 0.2142857 0.1237179 0.3499271), wk = 0.0044248 k( 82) = ( 0.2035714 0.1175320 0.3324308), wk = 0.0044248 k( 83) = ( 0.1928571 0.1113461 0.3149344), wk = 0.0044248 k( 84) = ( 0.1821429 0.1051602 0.2974380), wk = 0.0044248 k( 85) = ( 0.1714286 0.0989743 0.2799417), wk = 0.0044248 k( 86) = ( 0.1607143 0.0927884 0.2624453), wk = 0.0044248 k( 87) = ( 0.1500000 0.0866025 0.2449490), wk = 0.0044248 k( 88) = ( 0.1392857 0.0804166 0.2274526), wk = 0.0044248 k( 89) = ( 0.1285714 0.0742307 0.2099563), wk = 0.0044248 k( 90) = ( 0.1178571 0.0680449 0.1924599), wk = 0.0044248 k( 91) = ( 0.1071429 0.0618590 0.1749635), wk = 0.0044248 k( 92) = ( 0.0964286 0.0556731 0.1574672), wk = 0.0044248 k( 93) = ( 0.0857143 0.0494872 0.1399708), wk = 0.0044248 k( 94) = ( 0.0750000 0.0433013 0.1224745), wk = 0.0044248 k( 95) = ( 0.0642857 0.0371154 0.1049781), wk = 0.0044248 k( 96) = ( 0.0535714 0.0309295 0.0874818), wk = 0.0044248 k( 97) = ( 0.0428571 0.0247436 0.0699854), wk = 0.0044248 k( 98) = ( 0.0321429 0.0185577 0.0524891), wk = 0.0044248 k( 99) = ( 0.0214286 0.0123718 0.0349927), wk = 0.0044248 k( 100) = ( 0.0107143 0.0061859 0.0174964), wk = 0.0044248 k( 101) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044248 k( 102) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044248 k( 103) = ( 0.0172414 0.0099543 0.0070388), wk = 0.0044248 k( 104) = ( 0.0344828 0.0199086 0.0140775), wk = 0.0044248 k( 105) = ( 0.0517241 0.0298629 0.0211163), wk = 0.0044248 k( 106) = ( 0.0689655 0.0398173 0.0281551), wk = 0.0044248 k( 107) = ( 0.0862069 0.0497716 0.0351938), wk = 0.0044248 k( 108) = ( 0.1034483 0.0597259 0.0422326), wk = 0.0044248 k( 109) = ( 0.1206897 0.0696802 0.0492713), wk = 0.0044248 k( 110) = ( 0.1379310 0.0796345 0.0563101), wk = 0.0044248 k( 111) = ( 0.1551724 0.0895888 0.0633489), wk = 0.0044248 k( 112) = ( 0.1724138 0.0995431 0.0703876), wk = 0.0044248 k( 113) = ( 0.1896552 0.1094975 0.0774264), wk = 0.0044248 k( 114) = ( 0.2068966 0.1194518 0.0844652), wk = 0.0044248 k( 115) = ( 0.2241379 0.1294061 0.0915039), wk = 0.0044248 k( 116) = ( 0.2413793 0.1393604 0.0985427), wk = 0.0044248 k( 117) = ( 0.2586207 0.1493147 0.1055815), wk = 0.0044248 k( 118) = ( 0.2758621 0.1592690 0.1126202), wk = 0.0044248 k( 119) = ( 0.2931034 0.1692234 0.1196590), wk = 0.0044248 k( 120) = ( 0.3103448 0.1791777 0.1266977), wk = 0.0044248 k( 121) = ( 0.3275862 0.1891320 0.1337365), wk = 0.0044248 k( 122) = ( 0.3448276 0.1990863 0.1407753), wk = 0.0044248 k( 123) = ( 0.3620690 0.2090406 0.1478140), wk = 0.0044248 k( 124) = ( 0.3793103 0.2189949 0.1548528), wk = 0.0044248 k( 125) = ( 0.3965517 0.2289492 0.1618916), wk = 0.0044248 k( 126) = ( 0.4137931 0.2389036 0.1689303), wk = 0.0044248 k( 127) = ( 0.4310345 0.2488579 0.1759691), wk = 0.0044248 k( 128) = ( 0.4482759 0.2588122 0.1830079), wk = 0.0044248 k( 129) = ( 0.4655172 0.2687665 0.1900466), wk = 0.0044248 k( 130) = ( 0.4827586 0.2787208 0.1970854), wk = 0.0044248 k( 131) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0044248 k( 132) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0044248 k( 133) = ( 0.5059524 0.2714921 0.2138443), wk = 0.0044248 k( 134) = ( 0.5119048 0.2543091 0.2235645), wk = 0.0044248 k( 135) = ( 0.5178571 0.2371260 0.2332847), wk = 0.0044248 k( 136) = ( 0.5238095 0.2199430 0.2430049), wk = 0.0044248 k( 137) = ( 0.5297619 0.2027599 0.2527251), wk = 0.0044248 k( 138) = ( 0.5357143 0.1855769 0.2624453), wk = 0.0044248 k( 139) = ( 0.5416667 0.1683938 0.2721655), wk = 0.0044248 k( 140) = ( 0.5476190 0.1512108 0.2818857), wk = 0.0044248 k( 141) = ( 0.5535714 0.1340277 0.2916059), wk = 0.0044248 k( 142) = ( 0.5595238 0.1168447 0.3013261), wk = 0.0044248 k( 143) = ( 0.5654762 0.0996617 0.3110463), wk = 0.0044248 k( 144) = ( 0.5714286 0.0824786 0.3207665), wk = 0.0044248 k( 145) = ( 0.5773810 0.0652956 0.3304867), wk = 0.0044248 k( 146) = ( 0.5833333 0.0481125 0.3402069), wk = 0.0044248 k( 147) = ( 0.5892857 0.0309295 0.3499271), wk = 0.0044248 k( 148) = ( 0.5952381 0.0137464 0.3596473), wk = 0.0044248 k( 149) = ( 0.6011905 -0.0034366 0.3693675), wk = 0.0044248 k( 150) = ( 0.6071429 -0.0206196 0.3790877), wk = 0.0044248 k( 151) = ( 0.6130952 -0.0378027 0.3888079), wk = 0.0044248 k( 152) = ( 0.6190476 -0.0549857 0.3985281), wk = 0.0044248 k( 153) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0044248 k( 154) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0044248 k( 155) = ( 0.6145833 -0.0661547 0.4252586), wk = 0.0044248 k( 156) = ( 0.6041667 -0.0601407 0.4422690), wk = 0.0044248 k( 157) = ( 0.5937500 -0.0541266 0.4592793), wk = 0.0044248 k( 158) = ( 0.5833333 -0.0481125 0.4762897), wk = 0.0044248 k( 159) = ( 0.5729167 -0.0420985 0.4933000), wk = 0.0044248 k( 160) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0044248 k( 161) = ( 0.5520833 -0.0300703 0.5273207), wk = 0.0044248 k( 162) = ( 0.5416667 -0.0240563 0.5443310), wk = 0.0044248 k( 163) = ( 0.5312500 -0.0180422 0.5613414), wk = 0.0044248 k( 164) = ( 0.5208333 -0.0120281 0.5783518), wk = 0.0044248 k( 165) = ( 0.5104167 -0.0060141 0.5953621), wk = 0.0044248 k( 166) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0044248 k( 167) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0044248 k( 168) = ( 0.5000000 0.0120281 0.5953621), wk = 0.0044248 k( 169) = ( 0.5000000 0.0240563 0.5783518), wk = 0.0044248 k( 170) = ( 0.5000000 0.0360844 0.5613414), wk = 0.0044248 k( 171) = ( 0.5000000 0.0481125 0.5443310), wk = 0.0044248 k( 172) = ( 0.5000000 0.0601406 0.5273207), wk = 0.0044248 k( 173) = ( 0.5000000 0.0721688 0.5103104), wk = 0.0044248 k( 174) = ( 0.5000000 0.0841969 0.4933000), wk = 0.0044248 k( 175) = ( 0.5000000 0.0962250 0.4762897), wk = 0.0044248 k( 176) = ( 0.5000000 0.1082532 0.4592793), wk = 0.0044248 k( 177) = ( 0.5000000 0.1202813 0.4422690), wk = 0.0044248 k( 178) = ( 0.5000000 0.1323094 0.4252586), wk = 0.0044248 k( 179) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0044248 k( 180) = ( 0.5000000 0.1563657 0.3912379), wk = 0.0044248 k( 181) = ( 0.5000000 0.1683938 0.3742276), wk = 0.0044248 k( 182) = ( 0.5000000 0.1804220 0.3572173), wk = 0.0044248 k( 183) = ( 0.5000000 0.1924501 0.3402069), wk = 0.0044248 k( 184) = ( 0.5000000 0.2044782 0.3231966), wk = 0.0044248 k( 185) = ( 0.5000000 0.2165064 0.3061862), wk = 0.0044248 k( 186) = ( 0.5000000 0.2285345 0.2891759), wk = 0.0044248 k( 187) = ( 0.5000000 0.2405626 0.2721655), wk = 0.0044248 k( 188) = ( 0.5000000 0.2525907 0.2551552), wk = 0.0044248 k( 189) = ( 0.5000000 0.2646189 0.2381448), wk = 0.0044248 k( 190) = ( 0.5000000 0.2766470 0.2211345), wk = 0.0044248 k( 191) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0044248 k( 192) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0044248 k( 193) = ( 0.4940476 0.2852385 0.2235645), wk = 0.0044248 k( 194) = ( 0.4880952 0.2818019 0.2430049), wk = 0.0044248 k( 195) = ( 0.4821429 0.2783653 0.2624453), wk = 0.0044248 k( 196) = ( 0.4761905 0.2749287 0.2818857), wk = 0.0044248 k( 197) = ( 0.4702381 0.2714921 0.3013261), wk = 0.0044248 k( 198) = ( 0.4642857 0.2680555 0.3207665), wk = 0.0044248 k( 199) = ( 0.4583333 0.2646189 0.3402069), wk = 0.0044248 k( 200) = ( 0.4523810 0.2611823 0.3596473), wk = 0.0044248 k( 201) = ( 0.4464286 0.2577457 0.3790877), wk = 0.0044248 k( 202) = ( 0.4404762 0.2543090 0.3985281), wk = 0.0044248 k( 203) = ( 0.4345238 0.2508724 0.4179685), wk = 0.0044248 k( 204) = ( 0.4285714 0.2474358 0.4374089), wk = 0.0044248 k( 205) = ( 0.4226190 0.2439992 0.4568493), wk = 0.0044248 k( 206) = ( 0.4166667 0.2405626 0.4762897), wk = 0.0044248 k( 207) = ( 0.4107143 0.2371260 0.4957301), wk = 0.0044248 k( 208) = ( 0.4047619 0.2336894 0.5151705), wk = 0.0044248 k( 209) = ( 0.3988095 0.2302528 0.5346109), wk = 0.0044248 k( 210) = ( 0.3928571 0.2268162 0.5540512), wk = 0.0044248 k( 211) = ( 0.3869048 0.2233796 0.5734917), wk = 0.0044248 k( 212) = ( 0.3809524 0.2199430 0.5929320), wk = 0.0044248 k( 213) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0044248 k( 214) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0044248 k( 215) = ( 0.6145833 -0.0902110 0.4082483), wk = 0.0044248 k( 216) = ( 0.6041667 -0.1082532 0.4082483), wk = 0.0044248 k( 217) = ( 0.5937500 -0.1262954 0.4082483), wk = 0.0044248 k( 218) = ( 0.5833333 -0.1443376 0.4082483), wk = 0.0044248 k( 219) = ( 0.5729167 -0.1623798 0.4082483), wk = 0.0044248 k( 220) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0044248 k( 221) = ( 0.5520833 -0.1984641 0.4082483), wk = 0.0044248 k( 222) = ( 0.5416667 -0.2165064 0.4082483), wk = 0.0044248 k( 223) = ( 0.5312500 -0.2345485 0.4082483), wk = 0.0044248 k( 224) = ( 0.5208333 -0.2525907 0.4082483), wk = 0.0044248 k( 225) = ( 0.5104167 -0.2706329 0.4082483), wk = 0.0044248 k( 226) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0044248 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044248 k( 2) = ( 0.0151515 -0.0000000 0.0151515), wk = 0.0044248 k( 3) = ( 0.0303030 -0.0000000 0.0303030), wk = 0.0044248 k( 4) = ( 0.0454546 -0.0000000 0.0454546), wk = 0.0044248 k( 5) = ( 0.0606061 -0.0000000 0.0606061), wk = 0.0044248 k( 6) = ( 0.0757576 -0.0000000 0.0757576), wk = 0.0044248 k( 7) = ( 0.0909091 -0.0000000 0.0909091), wk = 0.0044248 k( 8) = ( 0.1060606 -0.0000000 0.1060606), wk = 0.0044248 k( 9) = ( 0.1212121 -0.0000000 0.1212121), wk = 0.0044248 k( 10) = ( 0.1363636 -0.0000000 0.1363636), wk = 0.0044248 k( 11) = ( 0.1515151 -0.0000000 0.1515151), wk = 0.0044248 k( 12) = ( 0.1666667 -0.0000000 0.1666667), wk = 0.0044248 k( 13) = ( 0.1818182 -0.0000000 0.1818182), wk = 0.0044248 k( 14) = ( 0.1969697 -0.0000000 0.1969697), wk = 0.0044248 k( 15) = ( 0.2121212 -0.0000000 0.2121212), wk = 0.0044248 k( 16) = ( 0.2272727 -0.0000000 0.2272727), wk = 0.0044248 k( 17) = ( 0.2424242 -0.0000000 0.2424242), wk = 0.0044248 k( 18) = ( 0.2575758 0.0000000 0.2575758), wk = 0.0044248 k( 19) = ( 0.2727273 -0.0000000 0.2727273), wk = 0.0044248 k( 20) = ( 0.2878788 -0.0000000 0.2878788), wk = 0.0044248 k( 21) = ( 0.3030303 -0.0000000 0.3030303), wk = 0.0044248 k( 22) = ( 0.3181818 -0.0000000 0.3181818), wk = 0.0044248 k( 23) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0044248 k( 24) = ( 0.3484849 -0.0000000 0.3484849), wk = 0.0044248 k( 25) = ( 0.3636364 -0.0000000 0.3636364), wk = 0.0044248 k( 26) = ( 0.3787879 -0.0000000 0.3787879), wk = 0.0044248 k( 27) = ( 0.3939394 -0.0000000 0.3939394), wk = 0.0044248 k( 28) = ( 0.4090909 -0.0000000 0.4090909), wk = 0.0044248 k( 29) = ( 0.4242424 -0.0000000 0.4242424), wk = 0.0044248 k( 30) = ( 0.4393939 -0.0000000 0.4393939), wk = 0.0044248 k( 31) = ( 0.4545455 -0.0000000 0.4545455), wk = 0.0044248 k( 32) = ( 0.4696970 -0.0000000 0.4696970), wk = 0.0044248 k( 33) = ( 0.4848485 -0.0000000 0.4848485), wk = 0.0044248 k( 34) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0044248 k( 35) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0044248 k( 36) = ( 0.5000000 0.0147059 0.5147059), wk = 0.0044248 k( 37) = ( 0.5000000 0.0294118 0.5294118), wk = 0.0044248 k( 38) = ( 0.5000000 0.0441176 0.5441177), wk = 0.0044248 k( 39) = ( 0.5000000 0.0588235 0.5588235), wk = 0.0044248 k( 40) = ( 0.5000000 0.0735294 0.5735294), wk = 0.0044248 k( 41) = ( 0.5000000 0.0882353 0.5882353), wk = 0.0044248 k( 42) = ( 0.5000000 0.1029412 0.6029412), wk = 0.0044248 k( 43) = ( 0.5000000 0.1176471 0.6176471), wk = 0.0044248 k( 44) = ( 0.5000000 0.1323529 0.6323529), wk = 0.0044248 k( 45) = ( 0.5000000 0.1470588 0.6470588), wk = 0.0044248 k( 46) = ( 0.5000000 0.1617647 0.6617647), wk = 0.0044248 k( 47) = ( 0.5000000 0.1764706 0.6764706), wk = 0.0044248 k( 48) = ( 0.5000000 0.1911765 0.6911765), wk = 0.0044248 k( 49) = ( 0.5000000 0.2058823 0.7058823), wk = 0.0044248 k( 50) = ( 0.5000000 0.2205882 0.7205882), wk = 0.0044248 k( 51) = ( 0.5000000 0.2352941 0.7352941), wk = 0.0044248 k( 52) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0044248 k( 53) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0044248 k( 54) = ( 0.4895833 0.2604167 0.7500000), wk = 0.0044248 k( 55) = ( 0.4791667 0.2708333 0.7500000), wk = 0.0044248 k( 56) = ( 0.4687500 0.2812500 0.7500000), wk = 0.0044248 k( 57) = ( 0.4583333 0.2916667 0.7500000), wk = 0.0044248 k( 58) = ( 0.4479167 0.3020833 0.7500000), wk = 0.0044248 k( 59) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0044248 k( 60) = ( 0.4270833 0.3229167 0.7500000), wk = 0.0044248 k( 61) = ( 0.4166667 0.3333333 0.7500000), wk = 0.0044248 k( 62) = ( 0.4062500 0.3437500 0.7500000), wk = 0.0044248 k( 63) = ( 0.3958333 0.3541667 0.7500000), wk = 0.0044248 k( 64) = ( 0.3854167 0.3645833 0.7500000), wk = 0.0044248 k( 65) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0044248 k( 66) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0044248 k( 67) = ( 0.3642857 0.3642857 0.7285714), wk = 0.0044248 k( 68) = ( 0.3535714 0.3535714 0.7071429), wk = 0.0044248 k( 69) = ( 0.3428571 0.3428571 0.6857143), wk = 0.0044248 k( 70) = ( 0.3321429 0.3321429 0.6642857), wk = 0.0044248 k( 71) = ( 0.3214286 0.3214286 0.6428571), wk = 0.0044248 k( 72) = ( 0.3107143 0.3107143 0.6214286), wk = 0.0044248 k( 73) = ( 0.3000000 0.3000000 0.6000000), wk = 0.0044248 k( 74) = ( 0.2892857 0.2892857 0.5785714), wk = 0.0044248 k( 75) = ( 0.2785714 0.2785714 0.5571429), wk = 0.0044248 k( 76) = ( 0.2678571 0.2678571 0.5357143), wk = 0.0044248 k( 77) = ( 0.2571429 0.2571429 0.5142857), wk = 0.0044248 k( 78) = ( 0.2464286 0.2464286 0.4928571), wk = 0.0044248 k( 79) = ( 0.2357143 0.2357143 0.4714286), wk = 0.0044248 k( 80) = ( 0.2250000 0.2250000 0.4500000), wk = 0.0044248 k( 81) = ( 0.2142857 0.2142857 0.4285714), wk = 0.0044248 k( 82) = ( 0.2035714 0.2035714 0.4071429), wk = 0.0044248 k( 83) = ( 0.1928571 0.1928571 0.3857143), wk = 0.0044248 k( 84) = ( 0.1821429 0.1821429 0.3642857), wk = 0.0044248 k( 85) = ( 0.1714286 0.1714286 0.3428571), wk = 0.0044248 k( 86) = ( 0.1607143 0.1607143 0.3214286), wk = 0.0044248 k( 87) = ( 0.1500000 0.1500000 0.3000000), wk = 0.0044248 k( 88) = ( 0.1392857 0.1392857 0.2785714), wk = 0.0044248 k( 89) = ( 0.1285714 0.1285714 0.2571429), wk = 0.0044248 k( 90) = ( 0.1178571 0.1178571 0.2357143), wk = 0.0044248 k( 91) = ( 0.1071429 0.1071429 0.2142857), wk = 0.0044248 k( 92) = ( 0.0964286 0.0964286 0.1928571), wk = 0.0044248 k( 93) = ( 0.0857143 0.0857143 0.1714286), wk = 0.0044248 k( 94) = ( 0.0750000 0.0750000 0.1500000), wk = 0.0044248 k( 95) = ( 0.0642857 0.0642857 0.1285714), wk = 0.0044248 k( 96) = ( 0.0535714 0.0535714 0.1071429), wk = 0.0044248 k( 97) = ( 0.0428571 0.0428571 0.0857143), wk = 0.0044248 k( 98) = ( 0.0321429 0.0321429 0.0642857), wk = 0.0044248 k( 99) = ( 0.0214286 0.0214286 0.0428571), wk = 0.0044248 k( 100) = ( 0.0107143 0.0107143 0.0214286), wk = 0.0044248 k( 101) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044248 k( 102) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044248 k( 103) = ( 0.0172414 0.0172414 0.0172414), wk = 0.0044248 k( 104) = ( 0.0344828 0.0344828 0.0344828), wk = 0.0044248 k( 105) = ( 0.0517241 0.0517241 0.0517241), wk = 0.0044248 k( 106) = ( 0.0689655 0.0689655 0.0689655), wk = 0.0044248 k( 107) = ( 0.0862069 0.0862069 0.0862069), wk = 0.0044248 k( 108) = ( 0.1034483 0.1034483 0.1034483), wk = 0.0044248 k( 109) = ( 0.1206897 0.1206897 0.1206897), wk = 0.0044248 k( 110) = ( 0.1379310 0.1379310 0.1379310), wk = 0.0044248 k( 111) = ( 0.1551724 0.1551724 0.1551724), wk = 0.0044248 k( 112) = ( 0.1724138 0.1724138 0.1724138), wk = 0.0044248 k( 113) = ( 0.1896552 0.1896552 0.1896552), wk = 0.0044248 k( 114) = ( 0.2068966 0.2068965 0.2068966), wk = 0.0044248 k( 115) = ( 0.2241379 0.2241379 0.2241379), wk = 0.0044248 k( 116) = ( 0.2413793 0.2413793 0.2413793), wk = 0.0044248 k( 117) = ( 0.2586207 0.2586207 0.2586207), wk = 0.0044248 k( 118) = ( 0.2758621 0.2758621 0.2758621), wk = 0.0044248 k( 119) = ( 0.2931034 0.2931034 0.2931034), wk = 0.0044248 k( 120) = ( 0.3103448 0.3103448 0.3103448), wk = 0.0044248 k( 121) = ( 0.3275862 0.3275862 0.3275862), wk = 0.0044248 k( 122) = ( 0.3448276 0.3448276 0.3448276), wk = 0.0044248 k( 123) = ( 0.3620690 0.3620690 0.3620690), wk = 0.0044248 k( 124) = ( 0.3793103 0.3793103 0.3793103), wk = 0.0044248 k( 125) = ( 0.3965517 0.3965517 0.3965517), wk = 0.0044248 k( 126) = ( 0.4137931 0.4137931 0.4137931), wk = 0.0044248 k( 127) = ( 0.4310345 0.4310345 0.4310345), wk = 0.0044248 k( 128) = ( 0.4482759 0.4482759 0.4482759), wk = 0.0044248 k( 129) = ( 0.4655172 0.4655172 0.4655172), wk = 0.0044248 k( 130) = ( 0.4827586 0.4827586 0.4827586), wk = 0.0044248 k( 131) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0044248 k( 132) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0044248 k( 133) = ( 0.5059524 0.4880952 0.5059524), wk = 0.0044248 k( 134) = ( 0.5119048 0.4761905 0.5119048), wk = 0.0044248 k( 135) = ( 0.5178571 0.4642857 0.5178571), wk = 0.0044248 k( 136) = ( 0.5238095 0.4523810 0.5238095), wk = 0.0044248 k( 137) = ( 0.5297619 0.4404762 0.5297619), wk = 0.0044248 k( 138) = ( 0.5357143 0.4285714 0.5357143), wk = 0.0044248 k( 139) = ( 0.5416667 0.4166667 0.5416667), wk = 0.0044248 k( 140) = ( 0.5476190 0.4047619 0.5476190), wk = 0.0044248 k( 141) = ( 0.5535714 0.3928571 0.5535714), wk = 0.0044248 k( 142) = ( 0.5595238 0.3809524 0.5595238), wk = 0.0044248 k( 143) = ( 0.5654762 0.3690476 0.5654762), wk = 0.0044248 k( 144) = ( 0.5714286 0.3571429 0.5714286), wk = 0.0044248 k( 145) = ( 0.5773810 0.3452381 0.5773810), wk = 0.0044248 k( 146) = ( 0.5833333 0.3333333 0.5833333), wk = 0.0044248 k( 147) = ( 0.5892857 0.3214286 0.5892857), wk = 0.0044248 k( 148) = ( 0.5952381 0.3095238 0.5952381), wk = 0.0044248 k( 149) = ( 0.6011905 0.2976190 0.6011905), wk = 0.0044248 k( 150) = ( 0.6071429 0.2857143 0.6071429), wk = 0.0044248 k( 151) = ( 0.6130952 0.2738095 0.6130952), wk = 0.0044248 k( 152) = ( 0.6190476 0.2619048 0.6190476), wk = 0.0044248 k( 153) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0044248 k( 154) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0044248 k( 155) = ( 0.6145833 0.2500000 0.6354167), wk = 0.0044248 k( 156) = ( 0.6041667 0.2500000 0.6458333), wk = 0.0044248 k( 157) = ( 0.5937500 0.2500000 0.6562500), wk = 0.0044248 k( 158) = ( 0.5833333 0.2500000 0.6666667), wk = 0.0044248 k( 159) = ( 0.5729167 0.2500000 0.6770833), wk = 0.0044248 k( 160) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0044248 k( 161) = ( 0.5520833 0.2500000 0.6979167), wk = 0.0044248 k( 162) = ( 0.5416667 0.2500000 0.7083333), wk = 0.0044248 k( 163) = ( 0.5312500 0.2500000 0.7187500), wk = 0.0044248 k( 164) = ( 0.5208333 0.2500000 0.7291667), wk = 0.0044248 k( 165) = ( 0.5104167 0.2500000 0.7395833), wk = 0.0044248 k( 166) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0044248 k( 167) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0044248 k( 168) = ( 0.5000000 0.2604167 0.7395833), wk = 0.0044248 k( 169) = ( 0.5000000 0.2708333 0.7291667), wk = 0.0044248 k( 170) = ( 0.5000000 0.2812500 0.7187500), wk = 0.0044248 k( 171) = ( 0.5000000 0.2916667 0.7083333), wk = 0.0044248 k( 172) = ( 0.5000000 0.3020833 0.6979167), wk = 0.0044248 k( 173) = ( 0.5000000 0.3125000 0.6875000), wk = 0.0044248 k( 174) = ( 0.5000000 0.3229167 0.6770833), wk = 0.0044248 k( 175) = ( 0.5000000 0.3333333 0.6666667), wk = 0.0044248 k( 176) = ( 0.5000000 0.3437500 0.6562500), wk = 0.0044248 k( 177) = ( 0.5000000 0.3541667 0.6458333), wk = 0.0044248 k( 178) = ( 0.5000000 0.3645833 0.6354167), wk = 0.0044248 k( 179) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0044248 k( 180) = ( 0.5000000 0.3854167 0.6145833), wk = 0.0044248 k( 181) = ( 0.5000000 0.3958333 0.6041667), wk = 0.0044248 k( 182) = ( 0.5000000 0.4062500 0.5937500), wk = 0.0044248 k( 183) = ( 0.5000000 0.4166667 0.5833333), wk = 0.0044248 k( 184) = ( 0.5000000 0.4270833 0.5729167), wk = 0.0044248 k( 185) = ( 0.5000000 0.4375000 0.5625000), wk = 0.0044248 k( 186) = ( 0.5000000 0.4479167 0.5520833), wk = 0.0044248 k( 187) = ( 0.5000000 0.4583333 0.5416667), wk = 0.0044248 k( 188) = ( 0.5000000 0.4687500 0.5312500), wk = 0.0044248 k( 189) = ( 0.5000000 0.4791667 0.5208333), wk = 0.0044248 k( 190) = ( 0.5000000 0.4895833 0.5104167), wk = 0.0044248 k( 191) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0044248 k( 192) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0044248 k( 193) = ( 0.4940476 0.4940476 0.5119048), wk = 0.0044248 k( 194) = ( 0.4880952 0.4880952 0.5238095), wk = 0.0044248 k( 195) = ( 0.4821429 0.4821429 0.5357143), wk = 0.0044248 k( 196) = ( 0.4761905 0.4761905 0.5476190), wk = 0.0044248 k( 197) = ( 0.4702381 0.4702381 0.5595238), wk = 0.0044248 k( 198) = ( 0.4642857 0.4642857 0.5714286), wk = 0.0044248 k( 199) = ( 0.4583333 0.4583333 0.5833333), wk = 0.0044248 k( 200) = ( 0.4523810 0.4523810 0.5952381), wk = 0.0044248 k( 201) = ( 0.4464286 0.4464286 0.6071429), wk = 0.0044248 k( 202) = ( 0.4404762 0.4404762 0.6190476), wk = 0.0044248 k( 203) = ( 0.4345238 0.4345238 0.6309524), wk = 0.0044248 k( 204) = ( 0.4285714 0.4285714 0.6428571), wk = 0.0044248 k( 205) = ( 0.4226190 0.4226190 0.6547619), wk = 0.0044248 k( 206) = ( 0.4166667 0.4166667 0.6666667), wk = 0.0044248 k( 207) = ( 0.4107143 0.4107143 0.6785714), wk = 0.0044248 k( 208) = ( 0.4047619 0.4047619 0.6904762), wk = 0.0044248 k( 209) = ( 0.3988095 0.3988095 0.7023810), wk = 0.0044248 k( 210) = ( 0.3928571 0.3928571 0.7142857), wk = 0.0044248 k( 211) = ( 0.3869048 0.3869048 0.7261905), wk = 0.0044248 k( 212) = ( 0.3809524 0.3809524 0.7380952), wk = 0.0044248 k( 213) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0044248 k( 214) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0044248 k( 215) = ( 0.6145833 0.2291667 0.6145833), wk = 0.0044248 k( 216) = ( 0.6041667 0.2083333 0.6041667), wk = 0.0044248 k( 217) = ( 0.5937500 0.1875000 0.5937500), wk = 0.0044248 k( 218) = ( 0.5833333 0.1666667 0.5833333), wk = 0.0044248 k( 219) = ( 0.5729167 0.1458333 0.5729167), wk = 0.0044248 k( 220) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0044248 k( 221) = ( 0.5520833 0.1041667 0.5520833), wk = 0.0044248 k( 222) = ( 0.5416667 0.0833333 0.5416667), wk = 0.0044248 k( 223) = ( 0.5312500 0.0625000 0.5312500), wk = 0.0044248 k( 224) = ( 0.5208333 0.0416667 0.5208333), wk = 0.0044248 k( 225) = ( 0.5104167 0.0208333 0.5104167), wk = 0.0044248 k( 226) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0044248 Dense grid: 145679 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 142463 G-vectors FFT dimensions: ( 75, 75, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.38 Mb ( 502, 50) NL pseudopotentials 0.84 Mb ( 251, 220) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.02 Mb ( 2021) G-vector shells 0.01 Mb ( 700) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.53 Mb ( 502, 200) Each subspace H/S matrix 0.02 Mb ( 33, 33) Each matrix 0.34 Mb ( 220, 2, 50) Check: negative/imaginary core charge= -0.000001 0.000000 The potential is recalculated from file : ./CsxBHx3.save/charge-density.dat Starting wfc are 80 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.3 secs Computing kpt #: 2 total cpu time spent up to now is 5.0 secs Computing kpt #: 3 total cpu time spent up to now is 6.7 secs Computing kpt #: 4 total cpu time spent up to now is 8.4 secs Computing kpt #: 5 total cpu time spent up to now is 10.1 secs Computing kpt #: 6 total cpu time spent up to now is 11.8 secs Computing kpt #: 7 total cpu time spent up to now is 13.5 secs Computing kpt #: 8 total cpu time spent up to now is 15.3 secs Computing kpt #: 9 total cpu time spent up to now is 17.0 secs Computing kpt #: 10 total cpu time spent up to now is 19.0 secs Computing kpt #: 11 total cpu time spent up to now is 21.2 secs Computing kpt #: 12 total cpu time spent up to now is 23.4 secs Computing kpt #: 13 total cpu time spent up to now is 25.5 secs Computing kpt #: 14 total cpu time spent up to now is 27.2 secs Computing kpt #: 15 total cpu time spent up to now is 28.9 secs Computing kpt #: 16 total cpu time spent up to now is 30.5 secs Computing kpt #: 17 total cpu time spent up to now is 32.0 secs Computing kpt #: 18 total cpu time spent up to now is 33.4 secs Computing kpt #: 19 total cpu time spent up to now is 34.8 secs Computing kpt #: 20 total cpu time spent up to now is 36.1 secs Computing kpt #: 21 total cpu time spent up to now is 37.5 secs Computing kpt #: 22 total cpu time spent up to now is 38.9 secs Computing kpt #: 23 total cpu time spent up to now is 40.3 secs Computing kpt #: 24 total cpu time spent up to now is 41.6 secs Computing kpt #: 25 total cpu time spent up to now is 43.0 secs Computing kpt #: 26 total cpu time spent up to now is 44.4 secs Computing kpt #: 27 total cpu time spent up to now is 45.7 secs Computing kpt #: 28 total cpu time spent up to now is 47.3 secs Computing kpt #: 29 total cpu time spent up to now is 48.9 secs Computing kpt #: 30 total cpu time spent up to now is 50.5 secs Computing kpt #: 31 total cpu time spent up to now is 52.1 secs Computing kpt #: 32 total cpu time spent up to now is 53.7 secs Computing kpt #: 33 total cpu time spent up to now is 55.3 secs Computing kpt #: 34 total cpu time spent up to now is 57.0 secs Computing kpt #: 35 total cpu time spent up to now is 58.7 secs Computing kpt #: 36 total cpu time spent up to now is 60.3 secs Computing kpt #: 37 total cpu time spent up to now is 62.0 secs Computing kpt #: 38 total cpu time spent up to now is 63.6 secs Computing kpt #: 39 total cpu time spent up to now is 65.3 secs Computing kpt #: 40 total cpu time spent up to now is 66.9 secs Computing kpt #: 41 total cpu time spent up to now is 68.6 secs Computing kpt #: 42 total cpu time spent up to now is 70.2 secs Computing kpt #: 43 total cpu time spent up to now is 71.9 secs Computing kpt #: 44 total cpu time spent up to now is 73.6 secs Computing kpt #: 45 total cpu time spent up to now is 75.2 secs Computing kpt #: 46 total cpu time spent up to now is 76.9 secs Computing kpt #: 47 total cpu time spent up to now is 78.5 secs Computing kpt #: 48 total cpu time spent up to now is 80.2 secs Computing kpt #: 49 total cpu time spent up to now is 81.9 secs Computing kpt #: 50 total cpu time spent up to now is 83.5 secs Computing kpt #: 51 total cpu time spent up to now is 85.2 secs Computing kpt #: 52 total cpu time spent up to now is 86.8 secs Computing kpt #: 53 total cpu time spent up to now is 88.5 secs Computing kpt #: 54 total cpu time spent up to now is 90.2 secs Computing kpt #: 55 total cpu time spent up to now is 91.8 secs Computing kpt #: 56 total cpu time spent up to now is 93.5 secs Computing kpt #: 57 total cpu time spent up to now is 95.2 secs Computing kpt #: 58 total cpu time spent up to now is 96.8 secs Computing kpt #: 59 total cpu time spent up to now is 98.5 secs Computing kpt #: 60 total cpu time spent up to now is 100.2 secs Computing kpt #: 61 total cpu time spent up to now is 101.9 secs Computing kpt #: 62 total cpu time spent up to now is 103.5 secs Computing kpt #: 63 total cpu time spent up to now is 105.2 secs Computing kpt #: 64 total cpu time spent up to now is 106.9 secs Computing kpt #: 65 total cpu time spent up to now is 108.7 secs Computing kpt #: 66 total cpu time spent up to now is 110.4 secs Computing kpt #: 67 total cpu time spent up to now is 112.1 secs Computing kpt #: 68 total cpu time spent up to now is 113.7 secs Computing kpt #: 69 total cpu time spent up to now is 115.4 secs Computing kpt #: 70 total cpu time spent up to now is 117.1 secs Computing kpt #: 71 total cpu time spent up to now is 118.7 secs Computing kpt #: 72 total cpu time spent up to now is 120.4 secs Computing kpt #: 73 total cpu time spent up to now is 122.1 secs Computing kpt #: 74 total cpu time spent up to now is 123.7 secs Computing kpt #: 75 total cpu time spent up to now is 125.4 secs Computing kpt #: 76 total cpu time spent up to now is 126.9 secs Computing kpt #: 77 total cpu time spent up to now is 128.5 secs Computing kpt #: 78 total cpu time spent up to now is 130.1 secs Computing kpt #: 79 total cpu time spent up to now is 131.4 secs Computing kpt #: 80 total cpu time spent up to now is 132.8 secs Computing kpt #: 81 total cpu time spent up to now is 134.1 secs Computing kpt #: 82 total cpu time spent up to now is 135.5 secs Computing kpt #: 83 total cpu time spent up to now is 136.9 secs Computing kpt #: 84 total cpu time spent up to now is 138.2 secs Computing kpt #: 85 total cpu time spent up to now is 139.6 secs Computing kpt #: 86 total cpu time spent up to now is 141.2 secs Computing kpt #: 87 total cpu time spent up to now is 142.7 secs Computing kpt #: 88 total cpu time spent up to now is 144.1 secs Computing kpt #: 89 total cpu time spent up to now is 145.8 secs Computing kpt #: 90 total cpu time spent up to now is 147.5 secs Computing kpt #: 91 total cpu time spent up to now is 149.1 secs Computing kpt #: 92 total cpu time spent up to now is 150.6 secs Computing kpt #: 93 total cpu time spent up to now is 152.2 secs Computing kpt #: 94 total cpu time spent up to now is 153.8 secs Computing kpt #: 95 total cpu time spent up to now is 155.4 secs Computing kpt #: 96 total cpu time spent up to now is 157.0 secs Computing kpt #: 97 total cpu time spent up to now is 158.6 secs Computing kpt #: 98 total cpu time spent up to now is 160.2 secs Computing kpt #: 99 total cpu time spent up to now is 161.8 secs Computing kpt #: 100 total cpu time spent up to now is 163.4 secs Computing kpt #: 101 total cpu time spent up to now is 165.0 secs Computing kpt #: 102 total cpu time spent up to now is 166.7 secs Computing kpt #: 103 total cpu time spent up to now is 168.3 secs Computing kpt #: 104 total cpu time spent up to now is 169.9 secs Computing kpt #: 105 total cpu time spent up to now is 171.5 secs Computing kpt #: 106 total cpu time spent up to now is 173.2 secs Computing kpt #: 107 total cpu time spent up to now is 174.7 secs Computing kpt #: 108 total cpu time spent up to now is 176.3 secs Computing kpt #: 109 total cpu time spent up to now is 177.9 secs Computing kpt #: 110 total cpu time spent up to now is 179.2 secs Computing kpt #: 111 total cpu time spent up to now is 180.6 secs Computing kpt #: 112 total cpu time spent up to now is 182.0 secs Computing kpt #: 113 total cpu time spent up to now is 183.3 secs Computing kpt #: 114 total cpu time spent up to now is 184.7 secs Computing kpt #: 115 total cpu time spent up to now is 186.8 secs Computing kpt #: 116 total cpu time spent up to now is 188.9 secs Computing kpt #: 117 total cpu time spent up to now is 190.7 secs Computing kpt #: 118 total cpu time spent up to now is 192.5 secs Computing kpt #: 119 total cpu time spent up to now is 194.3 secs Computing kpt #: 120 total cpu time spent up to now is 196.0 secs Computing kpt #: 121 total cpu time spent up to now is 197.7 secs Computing kpt #: 122 total cpu time spent up to now is 199.5 secs Computing kpt #: 123 total cpu time spent up to now is 201.2 secs Computing kpt #: 124 total cpu time spent up to now is 202.9 secs Computing kpt #: 125 total cpu time spent up to now is 204.6 secs Computing kpt #: 126 total cpu time spent up to now is 206.3 secs Computing kpt #: 127 total cpu time spent up to now is 208.0 secs Computing kpt #: 128 total cpu time spent up to now is 209.7 secs Computing kpt #: 129 total cpu time spent up to now is 211.3 secs Computing kpt #: 130 total cpu time spent up to now is 213.0 secs Computing kpt #: 131 total cpu time spent up to now is 214.7 secs Computing kpt #: 132 total cpu time spent up to now is 216.3 secs Computing kpt #: 133 total cpu time spent up to now is 218.1 secs Computing kpt #: 134 total cpu time spent up to now is 219.8 secs Computing kpt #: 135 total cpu time spent up to now is 221.6 secs Computing kpt #: 136 total cpu time spent up to now is 223.5 secs Computing kpt #: 137 total cpu time spent up to now is 225.3 secs Computing kpt #: 138 total cpu time spent up to now is 227.1 secs Computing kpt #: 139 total cpu time spent up to now is 228.9 secs Computing kpt #: 140 total cpu time spent up to now is 230.6 secs Computing kpt #: 141 total cpu time spent up to now is 232.3 secs Computing kpt #: 142 total cpu time spent up to now is 234.0 secs Computing kpt #: 143 total cpu time spent up to now is 235.6 secs Computing kpt #: 144 total cpu time spent up to now is 237.3 secs Computing kpt #: 145 total cpu time spent up to now is 239.0 secs Computing kpt #: 146 total cpu time spent up to now is 240.6 secs Computing kpt #: 147 total cpu time spent up to now is 242.3 secs Computing kpt #: 148 total cpu time spent up to now is 243.9 secs Computing kpt #: 149 total cpu time spent up to now is 245.6 secs Computing kpt #: 150 total cpu time spent up to now is 247.2 secs Computing kpt #: 151 total cpu time spent up to now is 248.8 secs Computing kpt #: 152 total cpu time spent up to now is 250.5 secs Computing kpt #: 153 total cpu time spent up to now is 252.2 secs Computing kpt #: 154 total cpu time spent up to now is 253.9 secs Computing kpt #: 155 total cpu time spent up to now is 255.6 secs Computing kpt #: 156 total cpu time spent up to now is 257.3 secs Computing kpt #: 157 total cpu time spent up to now is 258.9 secs Computing kpt #: 158 total cpu time spent up to now is 260.6 secs Computing kpt #: 159 total cpu time spent up to now is 262.3 secs Computing kpt #: 160 total cpu time spent up to now is 264.0 secs Computing kpt #: 161 total cpu time spent up to now is 265.7 secs Computing kpt #: 162 total cpu time spent up to now is 267.5 secs Computing kpt #: 163 total cpu time spent up to now is 269.2 secs Computing kpt #: 164 total cpu time spent up to now is 270.9 secs Computing kpt #: 165 total cpu time spent up to now is 272.5 secs Computing kpt #: 166 total cpu time spent up to now is 274.2 secs Computing kpt #: 167 total cpu time spent up to now is 275.8 secs Computing kpt #: 168 total cpu time spent up to now is 277.4 secs Computing kpt #: 169 total cpu time spent up to now is 279.1 secs Computing kpt #: 170 total cpu time spent up to now is 280.7 secs Computing kpt #: 171 total cpu time spent up to now is 282.3 secs Computing kpt #: 172 total cpu time spent up to now is 283.9 secs Computing kpt #: 173 total cpu time spent up to now is 285.5 secs Computing kpt #: 174 total cpu time spent up to now is 287.2 secs Computing kpt #: 175 total cpu time spent up to now is 288.8 secs Computing kpt #: 176 total cpu time spent up to now is 290.4 secs Computing kpt #: 177 total cpu time spent up to now is 292.1 secs Computing kpt #: 178 total cpu time spent up to now is 293.7 secs Computing kpt #: 179 total cpu time spent up to now is 295.3 secs Computing kpt #: 180 total cpu time spent up to now is 297.0 secs Computing kpt #: 181 total cpu time spent up to now is 298.7 secs Computing kpt #: 182 total cpu time spent up to now is 300.4 secs Computing kpt #: 183 total cpu time spent up to now is 302.0 secs Computing kpt #: 184 total cpu time spent up to now is 303.8 secs Computing kpt #: 185 total cpu time spent up to now is 305.6 secs Computing kpt #: 186 total cpu time spent up to now is 307.4 secs Computing kpt #: 187 total cpu time spent up to now is 309.2 secs Computing kpt #: 188 total cpu time spent up to now is 311.0 secs Computing kpt #: 189 total cpu time spent up to now is 312.8 secs Computing kpt #: 190 total cpu time spent up to now is 314.5 secs Computing kpt #: 191 total cpu time spent up to now is 316.1 secs Computing kpt #: 192 total cpu time spent up to now is 317.8 secs Computing kpt #: 193 total cpu time spent up to now is 319.5 secs Computing kpt #: 194 total cpu time spent up to now is 321.3 secs Computing kpt #: 195 total cpu time spent up to now is 323.1 secs Computing kpt #: 196 total cpu time spent up to now is 324.9 secs Computing kpt #: 197 total cpu time spent up to now is 326.7 secs Computing kpt #: 198 total cpu time spent up to now is 328.6 secs Computing kpt #: 199 total cpu time spent up to now is 330.4 secs Computing kpt #: 200 total cpu time spent up to now is 332.1 secs Computing kpt #: 201 total cpu time spent up to now is 333.8 secs Computing kpt #: 202 total cpu time spent up to now is 335.4 secs Computing kpt #: 203 total cpu time spent up to now is 337.1 secs Computing kpt #: 204 total cpu time spent up to now is 338.7 secs Computing kpt #: 205 total cpu time spent up to now is 340.4 secs Computing kpt #: 206 total cpu time spent up to now is 342.0 secs Computing kpt #: 207 total cpu time spent up to now is 344.1 secs Computing kpt #: 208 total cpu time spent up to now is 345.8 secs Computing kpt #: 209 total cpu time spent up to now is 347.5 secs Computing kpt #: 210 total cpu time spent up to now is 349.1 secs Computing kpt #: 211 total cpu time spent up to now is 350.8 secs Computing kpt #: 212 total cpu time spent up to now is 352.4 secs Computing kpt #: 213 total cpu time spent up to now is 354.2 secs Computing kpt #: 214 total cpu time spent up to now is 355.9 secs Computing kpt #: 215 total cpu time spent up to now is 357.6 secs Computing kpt #: 216 total cpu time spent up to now is 359.3 secs Computing kpt #: 217 total cpu time spent up to now is 361.0 secs Computing kpt #: 218 total cpu time spent up to now is 362.8 secs Computing kpt #: 219 total cpu time spent up to now is 364.5 secs Computing kpt #: 220 total cpu time spent up to now is 366.3 secs Computing kpt #: 221 total cpu time spent up to now is 368.0 secs Computing kpt #: 222 total cpu time spent up to now is 369.7 secs Computing kpt #: 223 total cpu time spent up to now is 371.4 secs Computing kpt #: 224 total cpu time spent up to now is 373.1 secs Computing kpt #: 225 total cpu time spent up to now is 374.8 secs Computing kpt #: 226 total cpu time spent up to now is 376.4 secs ethr = 2.38E-08, avg # of iterations = 27.4 total cpu time spent up to now is 376.4 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 17933 PWs) bands (ev): -17.0116 -17.0116 -16.9540 -16.9540 -10.1773 -10.1773 -5.9016 -5.9016 -5.7664 -5.7664 -4.6407 -4.6407 -4.6407 -4.6407 -4.5254 -4.5254 -4.5254 -4.5254 -4.1977 -4.1977 -3.8540 -3.8540 -3.8540 -3.8540 -3.2036 -3.2036 -2.2205 -2.2205 -2.2205 -2.2205 0.2572 0.2572 0.2799 0.2799 0.2799 0.2799 1.9045 1.9045 2.0158 2.0158 2.0158 2.0158 6.7350 6.7350 7.8065 7.8065 7.8065 7.8065 8.4581 8.4581 k = 0.0152-0.0087 0.0124 ( 17933 PWs) bands (ev): -17.0115 -17.0115 -16.9541 -16.9541 -10.1774 -10.1774 -5.9019 -5.9019 -5.7665 -5.7665 -4.6430 -4.6430 -4.6421 -4.6421 -4.5268 -4.5268 -4.5229 -4.5229 -4.1942 -4.1942 -3.8557 -3.8557 -3.8535 -3.8535 -3.2009 -3.2009 -2.2205 -2.2205 -2.2204 -2.2204 0.2571 0.2571 0.2798 0.2798 0.2798 0.2798 1.9041 1.9041 2.0150 2.0150 2.0153 2.0153 6.7361 6.7361 7.7885 7.7885 7.8091 7.8091 8.4539 8.4539 k = 0.0303-0.0175 0.0247 ( 17925 PWs) bands (ev): -17.0114 -17.0114 -16.9542 -16.9542 -10.1776 -10.1776 -5.9028 -5.9028 -5.7668 -5.7668 -4.6502 -4.6502 -4.6461 -4.6461 -4.5307 -4.5307 -4.5161 -4.5161 -4.1845 -4.1845 -3.8605 -3.8605 -3.8521 -3.8521 -3.1930 -3.1930 -2.2205 -2.2205 -2.2200 -2.2200 0.2570 0.2570 0.2794 0.2794 0.2795 0.2795 1.9029 1.9029 2.0127 2.0127 2.0139 2.0139 6.7393 6.7393 7.7399 7.7399 7.8167 7.8167 8.4407 8.4407 k = 0.0455-0.0262 0.0371 ( 17893 PWs) bands (ev): -17.0111 -17.0111 -16.9544 -16.9544 -10.1779 -10.1779 -5.9043 -5.9043 -5.7674 -5.7674 -4.6621 -4.6621 -4.6517 -4.6517 -4.5357 -4.5357 -4.5057 -4.5057 -4.1700 -4.1700 -3.8677 -3.8677 -3.8498 -3.8498 -3.1802 -3.1802 -2.2204 -2.2204 -2.2192 -2.2192 0.2568 0.2568 0.2789 0.2789 0.2790 0.2790 1.9010 1.9010 2.0088 2.0088 2.0116 2.0116 6.7446 6.7446 7.6714 7.6714 7.8294 7.8294 8.4185 8.4185 k = 0.0606-0.0350 0.0495 ( 17877 PWs) bands (ev): -17.0108 -17.0108 -16.9546 -16.9546 -10.1783 -10.1783 -5.9064 -5.9064 -5.7682 -5.7682 -4.6786 -4.6786 -4.6580 -4.6580 -4.5409 -4.5409 -4.4927 -4.4927 -4.1526 -4.1526 -3.8762 -3.8762 -3.8465 -3.8465 -3.1632 -3.1632 -2.2204 -2.2204 -2.2182 -2.2182 0.2565 0.2565 0.2781 0.2781 0.2782 0.2782 1.8982 1.8982 2.0035 2.0035 2.0083 2.0083 6.7518 6.7518 7.5919 7.5919 7.8469 7.8469 8.3887 8.3887 k = 0.0758-0.0437 0.0619 ( 17873 PWs) bands (ev): -17.0104 -17.0104 -16.9550 -16.9550 -10.1789 -10.1789 -5.9090 -5.9090 -5.7692 -5.7692 -4.6991 -4.6991 -4.6642 -4.6642 -4.5455 -4.5455 -4.4780 -4.4780 -4.1347 -4.1347 -3.8842 -3.8842 -3.8422 -3.8422 -3.1425 -3.1425 -2.2203 -2.2203 -2.2169 -2.2169 0.2562 0.2562 0.2772 0.2772 0.2773 0.2773 1.8945 1.8945 1.9968 1.9968 2.0041 2.0041 6.7609 6.7609 7.5067 7.5067 7.8690 7.8690 8.3524 8.3524 k = 0.0909-0.0525 0.0742 ( 17885 PWs) bands (ev): -17.0099 -17.0099 -16.9554 -16.9554 -10.1795 -10.1795 -5.9123 -5.9123 -5.7704 -5.7704 -4.7227 -4.7227 -4.6698 -4.6698 -4.5494 -4.5494 -4.4622 -4.4622 -4.1188 -4.1188 -3.8895 -3.8895 -3.8371 -3.8371 -3.1191 -3.1191 -2.2202 -2.2202 -2.2154 -2.2154 0.2558 0.2558 0.2761 0.2761 0.2762 0.2762 1.8900 1.8900 1.9888 1.9888 1.9991 1.9991 6.7716 6.7716 7.4190 7.4190 7.8954 7.8954 8.3108 8.3108 k = 0.1061-0.0612 0.0866 ( 17857 PWs) bands (ev): -17.0093 -17.0093 -16.9559 -16.9559 -10.1803 -10.1803 -5.9161 -5.9161 -5.7719 -5.7719 -4.7485 -4.7485 -4.6746 -4.6746 -4.5526 -4.5526 -4.4456 -4.4456 -4.1078 -4.1078 -3.8896 -3.8896 -3.8311 -3.8311 -3.0934 -3.0934 -2.2201 -2.2201 -2.2135 -2.2135 0.2554 0.2554 0.2749 0.2749 0.2750 0.2750 1.8843 1.8843 1.9799 1.9799 1.9933 1.9933 6.7839 6.7839 7.3306 7.3306 7.9256 7.9256 8.2650 8.2650 k = 0.1212-0.0700 0.0990 ( 17841 PWs) bands (ev): -17.0086 -17.0086 -16.9564 -16.9564 -10.1812 -10.1812 -5.9204 -5.9204 -5.7736 -5.7736 -4.7757 -4.7757 -4.6782 -4.6782 -4.5554 -4.5554 -4.4286 -4.4286 -4.1036 -4.1036 -3.8826 -3.8826 -3.8242 -3.8242 -3.0661 -3.0661 -2.2200 -2.2200 -2.2115 -2.2115 0.2550 0.2550 0.2736 0.2736 0.2737 0.2737 1.8775 1.8775 1.9701 1.9701 1.9866 1.9866 6.7973 6.7973 7.2428 7.2428 7.9588 7.9588 8.2161 8.2161 k = 0.1364-0.0787 0.1113 ( 17862 PWs) bands (ev): -17.0079 -17.0079 -16.9570 -16.9570 -10.1821 -10.1821 -5.9252 -5.9252 -5.7755 -5.7755 -4.8037 -4.8037 -4.6807 -4.6807 -4.5578 -4.5578 -4.4115 -4.4115 -4.1066 -4.1066 -3.8679 -3.8679 -3.8164 -3.8164 -3.0378 -3.0378 -2.2198 -2.2198 -2.2092 -2.2092 0.2546 0.2546 0.2721 0.2721 0.2724 0.2724 1.8694 1.8694 1.9597 1.9597 1.9793 1.9793 6.8118 6.8118 7.1562 7.1562 7.9938 7.9938 8.1651 8.1651 k = 0.1515-0.0875 0.1237 ( 17854 PWs) bands (ev): -17.0071 -17.0071 -16.9577 -16.9577 -10.1832 -10.1832 -5.9304 -5.9304 -5.7776 -5.7776 -4.8322 -4.8322 -4.6818 -4.6818 -4.5601 -4.5601 -4.3944 -4.3944 -4.1156 -4.1156 -3.8468 -3.8468 -3.8079 -3.8079 -3.0088 -3.0088 -2.2197 -2.2197 -2.2068 -2.2068 0.2542 0.2542 0.2705 0.2705 0.2711 0.2711 1.8598 1.8598 1.9491 1.9491 1.9713 1.9713 6.8271 6.8271 7.0715 7.0715 8.0283 8.0283 8.1128 8.1128 k = 0.1667-0.0962 0.1361 ( 17854 PWs) bands (ev): -17.0063 -17.0063 -16.9584 -16.9584 -10.1843 -10.1843 -5.9361 -5.9361 -5.7799 -5.7799 -4.8606 -4.8606 -4.6816 -4.6816 -4.5624 -4.5624 -4.3776 -4.3776 -4.1287 -4.1287 -3.8212 -3.8212 -3.7986 -3.7986 -2.9797 -2.9797 -2.2195 -2.2195 -2.2041 -2.2041 0.2538 0.2538 0.2688 0.2688 0.2700 0.2700 1.8485 1.8485 1.9386 1.9386 1.9628 1.9628 6.8430 6.8430 6.9888 6.9888 8.0550 8.0550 8.0599 8.0599 k = 0.1818-0.1050 0.1485 ( 17858 PWs) bands (ev): -17.0054 -17.0054 -16.9591 -16.9591 -10.1855 -10.1855 -5.9422 -5.9422 -5.7824 -5.7824 -4.8888 -4.8888 -4.6801 -4.6801 -4.5648 -4.5648 -4.3612 -4.3612 -4.1442 -4.1442 -3.7927 -3.7927 -3.7886 -3.7886 -2.9507 -2.9507 -2.2192 -2.2192 -2.2013 -2.2013 0.2535 0.2535 0.2670 0.2670 0.2689 0.2689 1.8355 1.8355 1.9283 1.9283 1.9537 1.9537 6.8592 6.8592 6.9087 6.9087 8.0071 8.0071 8.0262 8.0262 k = 0.1970-0.1137 0.1608 ( 17858 PWs) bands (ev): -17.0044 -17.0044 -16.9599 -16.9599 -10.1868 -10.1868 -5.9485 -5.9485 -5.7851 -5.7851 -4.9164 -4.9164 -4.6773 -4.6773 -4.5672 -4.5672 -4.3453 -4.3453 -4.1607 -4.1607 -3.7779 -3.7779 -3.7626 -3.7626 -2.9222 -2.9222 -2.2189 -2.2189 -2.1984 -2.1984 0.2531 0.2531 0.2652 0.2652 0.2681 0.2681 1.8208 1.8208 1.9185 1.9185 1.9441 1.9441 6.8312 6.8312 6.8756 6.8756 7.9548 7.9548 7.9769 7.9769 k = 0.2121-0.1225 0.1732 ( 17846 PWs) bands (ev): -17.0035 -17.0035 -16.9606 -16.9606 -10.1881 -10.1881 -5.9552 -5.9552 -5.7880 -5.7880 -4.9434 -4.9434 -4.6732 -4.6732 -4.5699 -4.5699 -4.3301 -4.3301 -4.1776 -4.1776 -3.7667 -3.7667 -3.7316 -3.7316 -2.8945 -2.8945 -2.2184 -2.2184 -2.1954 -2.1954 0.2528 0.2528 0.2634 0.2634 0.2675 0.2675 1.8044 1.8044 1.9093 1.9093 1.9342 1.9342 6.7567 6.7567 6.8920 6.8920 7.9035 7.9035 7.9271 7.9271 k = 0.2273-0.1312 0.1856 ( 17814 PWs) bands (ev): -17.0025 -17.0025 -16.9615 -16.9615 -10.1894 -10.1894 -5.9620 -5.9620 -5.7910 -5.7910 -4.9695 -4.9695 -4.6680 -4.6680 -4.5728 -4.5728 -4.3156 -4.3156 -4.1941 -4.1941 -3.7550 -3.7550 -3.7004 -3.7004 -2.8677 -2.8677 -2.2178 -2.2178 -2.1923 -2.1923 0.2525 0.2525 0.2616 0.2616 0.2672 0.2672 1.7866 1.7866 1.9006 1.9006 1.9240 1.9240 6.6851 6.6851 6.9082 6.9082 7.8535 7.8535 7.8781 7.8781 k = 0.2424-0.1400 0.1979 ( 17814 PWs) bands (ev): -17.0015 -17.0015 -16.9623 -16.9623 -10.1907 -10.1907 -5.9689 -5.9689 -5.7941 -5.7941 -4.9947 -4.9947 -4.6618 -4.6618 -4.5760 -4.5760 -4.3020 -4.3020 -4.2100 -4.2100 -3.7429 -3.7429 -3.6694 -3.6694 -2.8421 -2.8421 -2.2169 -2.2169 -2.1891 -2.1891 0.2520 0.2520 0.2598 0.2598 0.2672 0.2672 1.7676 1.7676 1.8924 1.8924 1.9137 1.9137 6.6168 6.6168 6.9243 6.9243 7.8051 7.8051 7.8305 7.8305 k = 0.2576-0.1487 0.2103 ( 17806 PWs) bands (ev): -17.0004 -17.0004 -16.9631 -16.9631 -10.1921 -10.1921 -5.9759 -5.9759 -5.7974 -5.7974 -5.0188 -5.0188 -4.6547 -4.6547 -4.5795 -4.5795 -4.2892 -4.2892 -4.2248 -4.2248 -3.7306 -3.7306 -3.6390 -3.6390 -2.8180 -2.8180 -2.2159 -2.2159 -2.1859 -2.1859 0.2516 0.2516 0.2581 0.2581 0.2676 0.2676 1.7478 1.7478 1.8847 1.8847 1.9032 1.9032 6.5518 6.5518 6.9400 6.9400 7.7586 7.7586 7.7845 7.7845 k = 0.2727-0.1575 0.2227 ( 17798 PWs) bands (ev): -16.9994 -16.9994 -16.9639 -16.9639 -10.1935 -10.1935 -5.9829 -5.9829 -5.8007 -5.8007 -5.0418 -5.0418 -4.6468 -4.6468 -4.5832 -4.5832 -4.2774 -4.2774 -4.2385 -4.2385 -3.7181 -3.7181 -3.6094 -3.6094 -2.7953 -2.7953 -2.2145 -2.2145 -2.1828 -2.1828 0.2511 0.2511 0.2564 0.2564 0.2683 0.2683 1.7274 1.7274 1.8774 1.8774 1.8927 1.8927 6.4902 6.4902 6.9554 6.9554 7.7142 7.7142 7.7405 7.7405 k = 0.2879-0.1662 0.2351 ( 17798 PWs) bands (ev): -16.9984 -16.9984 -16.9647 -16.9647 -10.1948 -10.1948 -5.9898 -5.9898 -5.8041 -5.8041 -5.0636 -5.0636 -4.6383 -4.6383 -4.5871 -4.5871 -4.2665 -4.2665 -4.2510 -4.2510 -3.7056 -3.7056 -3.5808 -3.5808 -2.7743 -2.7743 -2.2129 -2.2129 -2.1796 -2.1796 0.2506 0.2506 0.2548 0.2548 0.2693 0.2693 1.7067 1.7067 1.8704 1.8704 1.8823 1.8823 6.4321 6.4321 6.9705 6.9705 7.6720 7.6720 7.6987 7.6987 k = 0.3030-0.1750 0.2474 ( 17794 PWs) bands (ev): -16.9975 -16.9975 -16.9655 -16.9655 -10.1961 -10.1961 -5.9966 -5.9966 -5.8075 -5.8075 -5.0841 -5.0841 -4.6292 -4.6292 -4.5913 -4.5913 -4.2622 -4.2622 -4.2566 -4.2566 -3.6932 -3.6932 -3.5535 -3.5535 -2.7551 -2.7551 -2.2109 -2.2109 -2.1765 -2.1765 0.2501 0.2501 0.2533 0.2533 0.2706 0.2706 1.6860 1.6860 1.8638 1.8638 1.8721 1.8721 6.3777 6.3777 6.9853 6.9853 7.6322 7.6322 7.6591 7.6591 k = 0.3182-0.1837 0.2598 ( 17818 PWs) bands (ev): -16.9965 -16.9965 -16.9663 -16.9663 -10.1974 -10.1974 -6.0031 -6.0031 -5.8109 -5.8109 -5.1032 -5.1032 -4.6199 -4.6199 -4.5956 -4.5956 -4.2721 -4.2721 -4.2476 -4.2476 -3.6810 -3.6810 -3.5276 -3.5276 -2.7376 -2.7376 -2.2087 -2.2087 -2.1736 -2.1736 0.2496 0.2496 0.2519 0.2519 0.2721 0.2721 1.6656 1.6656 1.8576 1.8576 1.8621 1.8621 6.3270 6.3270 7.0000 7.0000 7.5949 7.5949 7.6221 7.6221 k = 0.3333-0.1925 0.2722 ( 17838 PWs) bands (ev): -16.9956 -16.9956 -16.9670 -16.9670 -10.1986 -10.1986 -6.0094 -6.0094 -5.8142 -5.8142 -5.1210 -5.1210 -4.6105 -4.6105 -4.5999 -4.5999 -4.2807 -4.2807 -4.2397 -4.2397 -3.6692 -3.6692 -3.5032 -3.5032 -2.7219 -2.7219 -2.2061 -2.2061 -2.1707 -2.1707 0.2491 0.2491 0.2506 0.2506 0.2738 0.2738 1.6457 1.6457 1.8517 1.8517 1.8526 1.8526 6.2800 6.2800 7.0145 7.0145 7.5604 7.5604 7.5876 7.5876 k = 0.3485-0.2012 0.2845 ( 17802 PWs) bands (ev): -16.9948 -16.9948 -16.9677 -16.9677 -10.1998 -10.1998 -6.0154 -6.0154 -5.8174 -5.8174 -5.1373 -5.1373 -4.6042 -4.6042 -4.6011 -4.6011 -4.2882 -4.2882 -4.2326 -4.2326 -3.6579 -3.6579 -3.4805 -3.4805 -2.7081 -2.7081 -2.2034 -2.2034 -2.1680 -2.1680 0.2487 0.2487 0.2495 0.2495 0.2756 0.2756 1.6266 1.6266 1.8434 1.8434 1.8463 1.8463 6.2369 6.2369 7.0289 7.0289 7.5285 7.5285 7.5558 7.5558 k = 0.3636-0.2099 0.2969 ( 17810 PWs) bands (ev): -16.9940 -16.9940 -16.9684 -16.9684 -10.2008 -10.2008 -6.0209 -6.0209 -5.8204 -5.8204 -5.1522 -5.1522 -4.6085 -4.6085 -4.5919 -4.5919 -4.2945 -4.2945 -4.2264 -4.2264 -3.6472 -3.6472 -3.4596 -3.4596 -2.6960 -2.6960 -2.2004 -2.2004 -2.1654 -2.1654 0.2483 0.2483 0.2484 0.2484 0.2774 0.2774 1.6084 1.6084 1.8349 1.8349 1.8412 1.8412 6.1977 6.1977 7.0434 7.0434 7.4995 7.4995 7.5268 7.5268 k = 0.3788-0.2187 0.3093 ( 17810 PWs) bands (ev): -16.9932 -16.9932 -16.9689 -16.9689 -10.2018 -10.2018 -6.0260 -6.0260 -5.8233 -5.8233 -5.1656 -5.1656 -4.6125 -4.6125 -4.5830 -4.5830 -4.2999 -4.2999 -4.2211 -4.2211 -3.6373 -3.6373 -3.4406 -3.4406 -2.6856 -2.6856 -2.1974 -2.1974 -2.1631 -2.1631 0.2475 0.2475 0.2480 0.2480 0.2792 0.2792 1.5915 1.5915 1.8270 1.8270 1.8366 1.8366 6.1625 6.1625 7.0579 7.0579 7.4733 7.4733 7.5006 7.5006 k = 0.3939-0.2274 0.3217 ( 17806 PWs) bands (ev): -16.9926 -16.9926 -16.9695 -16.9695 -10.2027 -10.2027 -6.0307 -6.0307 -5.8259 -5.8259 -5.1774 -5.1774 -4.6163 -4.6163 -4.5748 -4.5748 -4.3043 -4.3043 -4.2166 -4.2166 -3.6282 -3.6282 -3.4236 -3.4236 -2.6767 -2.6767 -2.1943 -2.1943 -2.1610 -2.1610 0.2467 0.2467 0.2478 0.2478 0.2810 0.2810 1.5761 1.5761 1.8198 1.8198 1.8324 1.8324 6.1313 6.1313 7.0725 7.0725 7.4502 7.4502 7.4774 7.4774 k = 0.4091-0.2362 0.3340 ( 17822 PWs) bands (ev): -16.9920 -16.9920 -16.9700 -16.9700 -10.2035 -10.2035 -6.0347 -6.0347 -5.8283 -5.8283 -5.1877 -5.1877 -4.6197 -4.6197 -4.5672 -4.5672 -4.3080 -4.3080 -4.2129 -4.2129 -3.6201 -3.6201 -3.4087 -3.4087 -2.6694 -2.6694 -2.1914 -2.1914 -2.1591 -2.1591 0.2460 0.2460 0.2476 0.2476 0.2826 0.2826 1.5622 1.5622 1.8134 1.8134 1.8287 1.8287 6.1041 6.1041 7.0871 7.0871 7.4300 7.4300 7.4570 7.4570 k = 0.4242-0.2449 0.3464 ( 17830 PWs) bands (ev): -16.9915 -16.9915 -16.9704 -16.9704 -10.2042 -10.2042 -6.0383 -6.0383 -5.8304 -5.8304 -5.1965 -5.1965 -4.6227 -4.6227 -4.5605 -4.5605 -4.3109 -4.3109 -4.2098 -4.2098 -3.6131 -3.6131 -3.3960 -3.3960 -2.6634 -2.6634 -2.1887 -2.1887 -2.1575 -2.1575 0.2454 0.2454 0.2474 0.2474 0.2841 0.2841 1.5502 1.5502 1.8078 1.8078 1.8255 1.8255 6.0811 6.0811 7.1014 7.1014 7.4128 7.4128 7.4397 7.4397 k = 0.4394-0.2537 0.3588 ( 17814 PWs) bands (ev): -16.9910 -16.9910 -16.9707 -16.9707 -10.2048 -10.2048 -6.0412 -6.0412 -5.8321 -5.8321 -5.2036 -5.2036 -4.6253 -4.6253 -4.5548 -4.5548 -4.3131 -4.3131 -4.2074 -4.2074 -3.6072 -3.6072 -3.3855 -3.3855 -2.6587 -2.6587 -2.1863 -2.1863 -2.1561 -2.1561 0.2449 0.2449 0.2473 0.2473 0.2854 0.2854 1.5402 1.5402 1.8032 1.8032 1.8229 1.8229 6.0622 6.0622 7.1151 7.1151 7.3988 7.3988 7.4254 7.4254 k = 0.4545-0.2624 0.3711 ( 17822 PWs) bands (ev): -16.9907 -16.9907 -16.9710 -16.9710 -10.2053 -10.2053 -6.0435 -6.0435 -5.8335 -5.8335 -5.2092 -5.2092 -4.6273 -4.6273 -4.5503 -4.5503 -4.3148 -4.3148 -4.2056 -4.2056 -3.6026 -3.6026 -3.3772 -3.3772 -2.6551 -2.6551 -2.1844 -2.1844 -2.1550 -2.1550 0.2446 0.2446 0.2472 0.2472 0.2864 0.2864 1.5323 1.5323 1.7995 1.7995 1.8208 1.8208 6.0475 6.0475 7.1275 7.1275 7.3878 7.3878 7.4140 7.4140 k = 0.4697-0.2712 0.3835 ( 17814 PWs) bands (ev): -16.9905 -16.9905 -16.9712 -16.9712 -10.2056 -10.2056 -6.0452 -6.0452 -5.8345 -5.8345 -5.2132 -5.2132 -4.6288 -4.6288 -4.5469 -4.5469 -4.3160 -4.3160 -4.2044 -4.2044 -3.5993 -3.5993 -3.3713 -3.3713 -2.6526 -2.6526 -2.1829 -2.1829 -2.1543 -2.1543 0.2443 0.2443 0.2471 0.2471 0.2872 0.2872 1.5265 1.5265 1.7969 1.7969 1.8193 1.8193 6.0370 6.0370 7.1376 7.1376 7.3800 7.3800 7.4055 7.4055 k = 0.4848-0.2799 0.3959 ( 17838 PWs) bands (ev): -16.9903 -16.9903 -16.9713 -16.9713 -10.2058 -10.2058 -6.0462 -6.0462 -5.8351 -5.8351 -5.2156 -5.2156 -4.6297 -4.6297 -4.5449 -4.5449 -4.3167 -4.3167 -4.2036 -4.2036 -3.5972 -3.5972 -3.3678 -3.3678 -2.6512 -2.6512 -2.1820 -2.1820 -2.1538 -2.1538 0.2442 0.2442 0.2471 0.2471 0.2876 0.2876 1.5230 1.5230 1.7953 1.7953 1.8184 1.8184 6.0306 6.0306 7.1445 7.1445 7.3752 7.3752 7.4002 7.4002 k = 0.5000-0.2887 0.4082 ( 17798 PWs) bands (ev): -16.9903 -16.9903 -16.9713 -16.9713 -10.2059 -10.2059 -6.0465 -6.0465 -5.8353 -5.8353 -5.2164 -5.2164 -4.6300 -4.6300 -4.5442 -4.5442 -4.3169 -4.3169 -4.2034 -4.2034 -3.5966 -3.5966 -3.3666 -3.3666 -2.6507 -2.6507 -2.1817 -2.1817 -2.1537 -2.1537 0.2441 0.2441 0.2471 0.2471 0.2878 0.2878 1.5219 1.5219 1.7948 1.7948 1.8181 1.8181 6.0285 6.0285 7.1469 7.1469 7.3737 7.3737 7.3984 7.3984 k = 0.5000-0.2887 0.4082 ( 17798 PWs) bands (ev): -16.9903 -16.9903 -16.9713 -16.9713 -10.2059 -10.2059 -6.0465 -6.0465 -5.8353 -5.8353 -5.2164 -5.2164 -4.6300 -4.6300 -4.5442 -4.5442 -4.3169 -4.3169 -4.2034 -4.2034 -3.5966 -3.5966 -3.3666 -3.3666 -2.6507 -2.6507 -2.1817 -2.1817 -2.1537 -2.1537 0.2441 0.2441 0.2471 0.2471 0.2878 0.2878 1.5219 1.5219 1.7948 1.7948 1.8181 1.8181 6.0285 6.0285 7.1469 7.1469 7.3737 7.3737 7.3984 7.3984 k = 0.5000-0.2717 0.4203 ( 17818 PWs) bands (ev): -16.9902 -16.9902 -16.9714 -16.9714 -10.2059 -10.2059 -6.0462 -6.0462 -5.8357 -5.8357 -5.2157 -5.2157 -4.6323 -4.6323 -4.5432 -4.5432 -4.3228 -4.3228 -4.1958 -4.1958 -3.5971 -3.5971 -3.3676 -3.3676 -2.6499 -2.6499 -2.1820 -2.1820 -2.1538 -2.1538 0.2441 0.2441 0.2471 0.2471 0.2877 0.2877 1.5225 1.5225 1.7945 1.7945 1.8178 1.8178 6.0307 6.0307 7.1477 7.1477 7.3691 7.3691 7.3951 7.3951 k = 0.5000-0.2547 0.4323 ( 17822 PWs) bands (ev): -16.9901 -16.9901 -16.9715 -16.9715 -10.2059 -10.2059 -6.0452 -6.0452 -5.8368 -5.8368 -5.2135 -5.2135 -4.6391 -4.6391 -4.5405 -4.5405 -4.3368 -4.3368 -4.1767 -4.1767 -3.5986 -3.5986 -3.3704 -3.3704 -2.6474 -2.6474 -2.1829 -2.1829 -2.1543 -2.1543 0.2442 0.2442 0.2472 0.2472 0.2873 0.2873 1.5245 1.5245 1.7938 1.7938 1.8170 1.8170 6.0370 6.0370 7.1502 7.1502 7.3513 7.3513 7.3902 7.3902 k = 0.5000-0.2377 0.4443 ( 17832 PWs) bands (ev): -16.9899 -16.9899 -16.9717 -16.9717 -10.2059 -10.2059 -6.0436 -6.0436 -5.8386 -5.8386 -5.2098 -5.2098 -4.6496 -4.6496 -4.5369 -4.5369 -4.3537 -4.3537 -4.1513 -4.1513 -3.6011 -3.6011 -3.3752 -3.3752 -2.6433 -2.6433 -2.1845 -2.1845 -2.1551 -2.1551 0.2444 0.2444 0.2473 0.2473 0.2867 0.2867 1.5277 1.5277 1.7923 1.7923 1.8159 1.8159 6.0475 6.0475 7.1544 7.1544 7.3194 7.3194 7.3873 7.3873 k = 0.5000-0.2208 0.4563 ( 17844 PWs) bands (ev): -16.9896 -16.9896 -16.9720 -16.9720 -10.2059 -10.2059 -6.0413 -6.0413 -5.8410 -5.8410 -5.2048 -5.2048 -4.6631 -4.6631 -4.5331 -4.5331 -4.3702 -4.3702 -4.1226 -4.1226 -3.6046 -3.6046 -3.3817 -3.3817 -2.6378 -2.6378 -2.1869 -2.1869 -2.1559 -2.1559 0.2446 0.2446 0.2476 0.2476 0.2859 0.2859 1.5322 1.5322 1.7900 1.7900 1.8145 1.8145 6.0621 6.0621 7.1600 7.1600 7.2778 7.2778 7.3853 7.3853 k = 0.5000-0.2038 0.4683 ( 17846 PWs) bands (ev): -16.9893 -16.9893 -16.9723 -16.9723 -10.2058 -10.2058 -6.0385 -6.0385 -5.8441 -5.8441 -5.1984 -5.1984 -4.6791 -4.6791 -4.5298 -4.5298 -4.3849 -4.3849 -4.0922 -4.0922 -3.6090 -3.6090 -3.3898 -3.3898 -2.6310 -2.6310 -2.1902 -2.1902 -2.1566 -2.1566 0.2448 0.2448 0.2479 0.2479 0.2849 0.2849 1.5378 1.5378 1.7866 1.7866 1.8132 1.8132 6.0808 6.0808 7.1668 7.1668 7.2301 7.2301 7.3834 7.3834 k = 0.5000-0.1868 0.4803 ( 17846 PWs) bands (ev): -16.9889 -16.9889 -16.9728 -16.9728 -10.2058 -10.2058 -6.0352 -6.0352 -5.8476 -5.8476 -5.1908 -5.1908 -4.6970 -4.6970 -4.5274 -4.5274 -4.3969 -4.3969 -4.0609 -4.0609 -3.6142 -3.6142 -3.3993 -3.3993 -2.6231 -2.6231 -2.1943 -2.1943 -2.1572 -2.1572 0.2449 0.2449 0.2484 0.2484 0.2837 0.2837 1.5446 1.5446 1.7819 1.7819 1.8122 1.8122 6.1034 6.1034 7.1718 7.1718 7.1815 7.1815 7.3814 7.3814 k = 0.5000-0.1698 0.4923 ( 17860 PWs) bands (ev): -16.9884 -16.9884 -16.9733 -16.9733 -10.2058 -10.2058 -6.0315 -6.0315 -5.8517 -5.8517 -5.1820 -5.1820 -4.7166 -4.7166 -4.5263 -4.5263 -4.4059 -4.4059 -4.0291 -4.0291 -3.6203 -3.6203 -3.4101 -3.4101 -2.6143 -2.6143 -2.1993 -2.1993 -2.1577 -2.1577 0.2451 0.2451 0.2490 0.2490 0.2823 0.2823 1.5525 1.5525 1.7760 1.7760 1.8115 1.8115 6.1297 6.1297 7.1231 7.1231 7.1849 7.1849 7.3793 7.3793 k = 0.5000-0.1528 0.5043 ( 17852 PWs) bands (ev): -16.9878 -16.9878 -16.9738 -16.9738 -10.2058 -10.2058 -6.0274 -6.0274 -5.8560 -5.8560 -5.1723 -5.1723 -4.7372 -4.7372 -4.5264 -4.5264 -4.4121 -4.4121 -3.9973 -3.9973 -3.6272 -3.6272 -3.4218 -3.4218 -2.6049 -2.6049 -2.2049 -2.2049 -2.1579 -2.1579 0.2452 0.2452 0.2498 0.2498 0.2807 0.2807 1.5613 1.5613 1.7689 1.7689 1.8110 1.8110 6.1596 6.1596 7.0671 7.0671 7.1946 7.1946 7.3769 7.3769 k = 0.5000-0.1358 0.5163 ( 17858 PWs) bands (ev): -16.9872 -16.9872 -16.9744 -16.9744 -10.2058 -10.2058 -6.0231 -6.0231 -5.8606 -5.8606 -5.1616 -5.1616 -4.7585 -4.7585 -4.5276 -4.5276 -4.4157 -4.4157 -3.9657 -3.9657 -3.6348 -3.6348 -3.4343 -3.4343 -2.5951 -2.5951 -2.2111 -2.2111 -2.1579 -2.1579 0.2453 0.2453 0.2507 0.2507 0.2790 0.2790 1.5711 1.5711 1.7607 1.7607 1.8108 1.8108 6.1929 6.1929 7.0100 7.0100 7.2049 7.2049 7.3744 7.3744 k = 0.5000-0.1189 0.5283 ( 17864 PWs) bands (ev): -16.9865 -16.9865 -16.9751 -16.9751 -10.2058 -10.2058 -6.0186 -6.0186 -5.8653 -5.8653 -5.1504 -5.1504 -4.7799 -4.7799 -4.5295 -4.5295 -4.4173 -4.4173 -3.9346 -3.9346 -3.6433 -3.6433 -3.4471 -3.4471 -2.5853 -2.5853 -2.2176 -2.2176 -2.1578 -2.1578 0.2454 0.2454 0.2518 0.2518 0.2772 0.2772 1.5817 1.5817 1.7515 1.7515 1.8107 1.8107 6.2294 6.2294 6.9523 6.9523 7.2152 7.2152 7.3717 7.3717 k = 0.5000-0.1019 0.5403 ( 17858 PWs) bands (ev): -16.9858 -16.9858 -16.9758 -16.9758 -10.2058 -10.2058 -6.0141 -6.0141 -5.8700 -5.8700 -5.1387 -5.1387 -4.8009 -4.8009 -4.5318 -4.5318 -4.4175 -4.4175 -3.9042 -3.9042 -3.6527 -3.6527 -3.4598 -3.4598 -2.5758 -2.5758 -2.2242 -2.2242 -2.1577 -2.1577 0.2454 0.2454 0.2531 0.2531 0.2753 0.2753 1.5929 1.5929 1.7415 1.7415 1.8107 1.8107 6.2689 6.2689 6.8944 6.8944 7.2254 7.2254 7.3689 7.3689 k = 0.5000-0.0849 0.5523 ( 17864 PWs) bands (ev): -16.9850 -16.9850 -16.9766 -16.9766 -10.2058 -10.2058 -6.0098 -6.0098 -5.8744 -5.8744 -5.1269 -5.1269 -4.8209 -4.8209 -4.5342 -4.5342 -4.4168 -4.4168 -3.8748 -3.8748 -3.6632 -3.6632 -3.4720 -3.4720 -2.5668 -2.5668 -2.2305 -2.2305 -2.1575 -2.1575 0.2454 0.2454 0.2544 0.2544 0.2733 0.2733 1.6048 1.6048 1.7306 1.7306 1.8108 1.8108 6.3112 6.3112 6.8366 6.8366 7.2350 7.2350 7.3661 7.3661 k = 0.5000-0.0679 0.5643 ( 17848 PWs) bands (ev): -16.9842 -16.9842 -16.9774 -16.9774 -10.2058 -10.2058 -6.0058 -6.0058 -5.8785 -5.8785 -5.1156 -5.1156 -4.8393 -4.8393 -4.5365 -4.5365 -4.4157 -4.4157 -3.8467 -3.8467 -3.6750 -3.6750 -3.4831 -3.4831 -2.5588 -2.5588 -2.2363 -2.2363 -2.1573 -2.1573 0.2455 0.2455 0.2560 0.2560 0.2713 0.2713 1.6171 1.6171 1.7192 1.7192 1.8109 1.8109 6.3561 6.3561 6.7791 6.7791 7.2437 7.2437 7.3634 7.3634 k = 0.5000-0.0509 0.5764 ( 17840 PWs) bands (ev): -16.9834 -16.9834 -16.9782 -16.9782 -10.2058 -10.2058 -6.0024 -6.0024 -5.8820 -5.8820 -5.1053 -5.1053 -4.8552 -4.8552 -4.5383 -4.5383 -4.4146 -4.4146 -3.8202 -3.8202 -3.6880 -3.6880 -3.4925 -3.4925 -2.5521 -2.5521 -2.2412 -2.2412 -2.1571 -2.1571 0.2455 0.2455 0.2576 0.2576 0.2693 0.2693 1.6298 1.6298 1.7072 1.7072 1.8110 1.8110 6.4032 6.4032 6.7221 6.7221 7.2511 7.2511 7.3610 7.3610 k = 0.5000-0.0340 0.5884 ( 17844 PWs) bands (ev): -16.9826 -16.9826 -16.9791 -16.9791 -10.2058 -10.2058 -5.9997 -5.9997 -5.8847 -5.8847 -5.0969 -5.0969 -4.8677 -4.8677 -4.5397 -4.5397 -4.4136 -4.4136 -3.7959 -3.7959 -3.7023 -3.7023 -3.4996 -3.4996 -2.5471 -2.5471 -2.2450 -2.2450 -2.1570 -2.1570 0.2455 0.2455 0.2594 0.2594 0.2672 0.2672 1.6428 1.6428 1.6947 1.6947 1.8110 1.8110 6.4524 6.4524 6.6659 6.6659 7.2568 7.2568 7.3590 7.3590 k = 0.5000-0.0170 0.6004 ( 17838 PWs) bands (ev): -16.9817 -16.9817 -16.9800 -16.9800 -10.2058 -10.2058 -5.9980 -5.9980 -5.8864 -5.8864 -5.0913 -5.0913 -4.8758 -4.8758 -4.5406 -4.5406 -4.4130 -4.4130 -3.7755 -3.7755 -3.7166 -3.7166 -3.5041 -3.5041 -2.5439 -2.5439 -2.2474 -2.2474 -2.1569 -2.1569 0.2455 0.2455 0.2612 0.2612 0.2652 0.2652 1.6559 1.6559 1.6820 1.6820 1.8111 1.8111 6.5033 6.5033 6.6109 6.6109 7.2604 7.2604 7.3577 7.3577 k = 0.5000-0.0000 0.6124 ( 17868 PWs) bands (ev): -16.9808 -16.9808 -16.9808 -16.9808 -10.2058 -10.2058 -5.9975 -5.9975 -5.8870 -5.8870 -5.0894 -5.0894 -4.8786 -4.8786 -4.5409 -4.5409 -4.4128 -4.4128 -3.7656 -3.7656 -3.7244 -3.7244 -3.5057 -3.5057 -2.5428 -2.5428 -2.2482 -2.2482 -2.1569 -2.1569 0.2455 0.2455 0.2628 0.2628 0.2635 0.2635 1.6687 1.6687 1.6692 1.6692 1.8111 1.8111 6.5498 6.5498 6.5629 6.5629 7.2616 7.2616 7.3572 7.3572 k = 0.5000-0.0000 0.6124 ( 17868 PWs) bands (ev): -16.9808 -16.9808 -16.9808 -16.9808 -10.2058 -10.2058 -5.9975 -5.9975 -5.8870 -5.8870 -5.0894 -5.0894 -4.8786 -4.8786 -4.5409 -4.5409 -4.4128 -4.4128 -3.7656 -3.7656 -3.7244 -3.7244 -3.5057 -3.5057 -2.5428 -2.5428 -2.2482 -2.2482 -2.1569 -2.1569 0.2455 0.2455 0.2628 0.2628 0.2635 0.2635 1.6687 1.6687 1.6692 1.6692 1.8111 1.8111 6.5498 6.5498 6.5629 6.5629 7.2616 7.2616 7.3572 7.3572 k = 0.4896 0.0180 0.6124 ( 17844 PWs) bands (ev): -16.9814 -16.9814 -16.9802 -16.9802 -10.2058 -10.2058 -5.9976 -5.9976 -5.8867 -5.8867 -5.0901 -5.0901 -4.8772 -4.8772 -4.5407 -4.5407 -4.4131 -4.4131 -3.7714 -3.7714 -3.7196 -3.7196 -3.5052 -3.5052 -2.5435 -2.5435 -2.2477 -2.2477 -2.1570 -2.1570 0.2429 0.2429 0.2640 0.2640 0.2649 0.2649 1.6599 1.6599 1.6782 1.6782 1.8112 1.8112 6.5193 6.5193 6.5951 6.5951 7.2621 7.2621 7.3580 7.3580 k = 0.4792 0.0361 0.6124 ( 17853 PWs) bands (ev): -16.9820 -16.9820 -16.9797 -16.9797 -10.2057 -10.2057 -5.9980 -5.9980 -5.8858 -5.8858 -5.0924 -5.0924 -4.8733 -4.8733 -4.5401 -4.5401 -4.4142 -4.4142 -3.7841 -3.7841 -3.7098 -3.7098 -3.5039 -3.5039 -2.5453 -2.5453 -2.2463 -2.2463 -2.1576 -2.1576 0.2373 0.2373 0.2659 0.2659 0.2687 0.2687 1.6514 1.6514 1.6873 1.6873 1.8116 1.8116 6.4861 6.4861 6.6329 6.6329 7.2638 7.2638 7.3604 7.3604 k = 0.4688 0.0541 0.6124 ( 17847 PWs) bands (ev): -16.9825 -16.9825 -16.9792 -16.9792 -10.2057 -10.2057 -5.9986 -5.9986 -5.8845 -5.8845 -5.0958 -5.0958 -4.8674 -4.8674 -4.5390 -4.5390 -4.4162 -4.4162 -3.7990 -3.7990 -3.6992 -3.6992 -3.5018 -3.5018 -2.5481 -2.5481 -2.2441 -2.2441 -2.1585 -2.1585 0.2307 0.2308 0.2674 0.2674 0.2738 0.2738 1.6435 1.6435 1.6961 1.6961 1.8121 1.8121 6.4555 6.4555 6.6701 6.6701 7.2675 7.2675 7.3641 7.3641 k = 0.4583 0.0722 0.6124 ( 17840 PWs) bands (ev): -16.9830 -16.9830 -16.9787 -16.9787 -10.2056 -10.2056 -5.9993 -5.9993 -5.8830 -5.8830 -5.1000 -5.1000 -4.8599 -4.8599 -4.5372 -4.5372 -4.4192 -4.4192 -3.8144 -3.8144 -3.6893 -3.6893 -3.4991 -3.4991 -2.5517 -2.5517 -2.2411 -2.2411 -2.1598 -2.1598 0.2242 0.2242 0.2688 0.2688 0.2789 0.2789 1.6363 1.6363 1.7043 1.7043 1.8128 1.8128 6.4280 6.4280 6.7053 6.7053 7.2733 7.2733 7.3692 7.3692 k = 0.4479 0.0902 0.6124 ( 17849 PWs) bands (ev): -16.9834 -16.9834 -16.9783 -16.9783 -10.2055 -10.2055 -6.0000 -6.0000 -5.8812 -5.8812 -5.1046 -5.1046 -4.8516 -4.8516 -4.5346 -4.5346 -4.4232 -4.4232 -3.8294 -3.8294 -3.6804 -3.6804 -3.4960 -3.4960 -2.5557 -2.5557 -2.2375 -2.2375 -2.1614 -2.1614 0.2180 0.2180 0.2701 0.2701 0.2838 0.2838 1.6297 1.6297 1.7118 1.7118 1.8137 1.8137 6.4035 6.4035 6.7377 6.7377 7.2815 7.2815 7.3758 7.3758 k = 0.4375 0.1083 0.6124 ( 17853 PWs) bands (ev): -16.9837 -16.9837 -16.9780 -16.9780 -10.2054 -10.2054 -6.0008 -6.0008 -5.8794 -5.8794 -5.1092 -5.1092 -4.8431 -4.8431 -4.5311 -4.5311 -4.4283 -4.4283 -3.8434 -3.8434 -3.6728 -3.6728 -3.4927 -3.4927 -2.5599 -2.5599 -2.2335 -2.2335 -2.1634 -2.1634 0.2124 0.2124 0.2713 0.2713 0.2883 0.2883 1.6240 1.6240 1.7185 1.7185 1.8145 1.8145 6.3822 6.3822 6.7664 6.7664 7.2914 7.2914 7.3841 7.3841 k = 0.4271 0.1263 0.6124 ( 17838 PWs) bands (ev): -16.9841 -16.9841 -16.9776 -16.9776 -10.2054 -10.2054 -6.0016 -6.0016 -5.8777 -5.8777 -5.1136 -5.1136 -4.8348 -4.8348 -4.5268 -4.5268 -4.4342 -4.4342 -3.8560 -3.8560 -3.6665 -3.6665 -3.4894 -3.4894 -2.5640 -2.5640 -2.2293 -2.2293 -2.1656 -2.1656 0.2073 0.2073 0.2724 0.2724 0.2923 0.2923 1.6190 1.6190 1.7243 1.7243 1.8154 1.8154 6.3641 6.3641 6.7906 6.7906 7.3021 7.3021 7.3945 7.3945 k = 0.4167 0.1443 0.6124 ( 17856 PWs) bands (ev): -16.9843 -16.9843 -16.9774 -16.9774 -10.2053 -10.2053 -6.0022 -6.0022 -5.8762 -5.8762 -5.1175 -5.1175 -4.8273 -4.8273 -4.5218 -4.5218 -4.4409 -4.4409 -3.8667 -3.8667 -3.6614 -3.6614 -3.4863 -3.4863 -2.5677 -2.5677 -2.2252 -2.2252 -2.1679 -2.1679 0.2031 0.2031 0.2733 0.2733 0.2957 0.2957 1.6149 1.6149 1.7291 1.7291 1.8163 1.8163 6.3492 6.3492 6.8102 6.8102 7.3122 7.3122 7.4069 7.4069 k = 0.4062 0.1624 0.6124 ( 17845 PWs) bands (ev): -16.9845 -16.9845 -16.9772 -16.9772 -10.2052 -10.2052 -6.0028 -6.0028 -5.8749 -5.8749 -5.1208 -5.1208 -4.8210 -4.8210 -4.5161 -4.5161 -4.4479 -4.4479 -3.8754 -3.8754 -3.6575 -3.6575 -3.4836 -3.4836 -2.5709 -2.5709 -2.2214 -2.2214 -2.1702 -2.1702 0.1997 0.1997 0.2741 0.2741 0.2984 0.2984 1.6117 1.6117 1.7329 1.7329 1.8170 1.8170 6.3376 6.3376 6.8250 6.8250 7.3205 7.3205 7.4205 7.4205 k = 0.3958 0.1804 0.6124 ( 17842 PWs) bands (ev): -16.9847 -16.9847 -16.9771 -16.9771 -10.2052 -10.2052 -6.0032 -6.0032 -5.8739 -5.8739 -5.1232 -5.1232 -4.8163 -4.8163 -4.5105 -4.5105 -4.4545 -4.4545 -3.8818 -3.8818 -3.6547 -3.6547 -3.4816 -3.4816 -2.5733 -2.5733 -2.2182 -2.2182 -2.1723 -2.1723 0.1972 0.1972 0.2746 0.2746 0.3003 0.3003 1.6093 1.6093 1.7356 1.7356 1.8176 1.8176 6.3293 6.3293 6.8354 6.8354 7.3264 7.3264 7.4333 7.4333 k = 0.3854 0.1985 0.6124 ( 17845 PWs) bands (ev): -16.9848 -16.9848 -16.9770 -16.9770 -10.2052 -10.2052 -6.0034 -6.0034 -5.8733 -5.8733 -5.1247 -5.1247 -4.8134 -4.8134 -4.5060 -4.5060 -4.4598 -4.4598 -3.8856 -3.8856 -3.6531 -3.6531 -3.4803 -3.4803 -2.5748 -2.5748 -2.2160 -2.2160 -2.1737 -2.1737 0.1957 0.1957 0.2750 0.2750 0.3015 0.3015 1.6079 1.6079 1.7372 1.7372 1.8180 1.8180 6.3243 6.3243 6.8414 6.8414 7.3299 7.3299 7.4425 7.4425 k = 0.3750 0.2165 0.6124 ( 17828 PWs) bands (ev): -16.9848 -16.9848 -16.9770 -16.9770 -10.2052 -10.2052 -6.0035 -6.0035 -5.8731 -5.8731 -5.1252 -5.1252 -4.8124 -4.8124 -4.5041 -4.5041 -4.4619 -4.4619 -3.8869 -3.8869 -3.6526 -3.6526 -3.4799 -3.4799 -2.5753 -2.5753 -2.2153 -2.2153 -2.1742 -2.1742 0.1952 0.1952 0.2751 0.2751 0.3019 0.3019 1.6075 1.6075 1.7377 1.7377 1.8181 1.8181 6.3226 6.3226 6.8434 6.8434 7.3310 7.3310 7.4458 7.4458 k = 0.3750 0.2165 0.6124 ( 17828 PWs) bands (ev): -16.9848 -16.9848 -16.9770 -16.9770 -10.2052 -10.2052 -6.0035 -6.0035 -5.8731 -5.8731 -5.1252 -5.1252 -4.8124 -4.8124 -4.5041 -4.5041 -4.4619 -4.4619 -3.8869 -3.8869 -3.6526 -3.6526 -3.4799 -3.4799 -2.5753 -2.5753 -2.2153 -2.2153 -2.1742 -2.1742 0.1952 0.1952 0.2751 0.2751 0.3019 0.3019 1.6075 1.6075 1.7377 1.7377 1.8181 1.8181 6.3226 6.3226 6.8434 6.8434 7.3310 7.3310 7.4458 7.4458 k = 0.3643 0.2103 0.5949 ( 17844 PWs) bands (ev): -16.9839 -16.9839 -16.9779 -16.9779 -10.2049 -10.2049 -5.9971 -5.9971 -5.8770 -5.8770 -5.1117 -5.1117 -4.8298 -4.8298 -4.5095 -4.5095 -4.4609 -4.4609 -3.8650 -3.8650 -3.6578 -3.6578 -3.4963 -3.4963 -2.5694 -2.5694 -2.2193 -2.2193 -2.1769 -2.1769 0.1884 0.1884 0.2736 0.2736 0.3094 0.3094 1.6211 1.6211 1.7293 1.7293 1.8203 1.8203 6.3727 6.3727 6.8016 6.8016 7.3559 7.3559 7.4552 7.4552 k = 0.3536 0.2041 0.5774 ( 17858 PWs) bands (ev): -16.9829 -16.9829 -16.9789 -16.9789 -10.2046 -10.2046 -5.9907 -5.9907 -5.8804 -5.8804 -5.0982 -5.0982 -4.8455 -4.8455 -4.5172 -4.5172 -4.4573 -4.4573 -3.8473 -3.8473 -3.6613 -3.6613 -3.5132 -3.5132 -2.5652 -2.5652 -2.2229 -2.2229 -2.1795 -2.1795 0.1817 0.1817 0.2721 0.2721 0.3167 0.3167 1.6353 1.6353 1.7212 1.7212 1.8229 1.8229 6.4261 6.4261 6.7635 6.7635 7.3815 7.3815 7.4650 7.4650 k = 0.3429 0.1979 0.5599 ( 17860 PWs) bands (ev): -16.9819 -16.9819 -16.9800 -16.9800 -10.2043 -10.2043 -5.9845 -5.9845 -5.8829 -5.8829 -5.0847 -5.0847 -4.8591 -4.8591 -4.5261 -4.5261 -4.4523 -4.4523 -3.8345 -3.8345 -3.6626 -3.6626 -3.5305 -3.5305 -2.5628 -2.5628 -2.2261 -2.2261 -2.1821 -2.1821 0.1752 0.1752 0.2707 0.2707 0.3238 0.3238 1.6499 1.6499 1.7138 1.7138 1.8258 1.8258 6.4826 6.4826 6.7297 6.7297 7.4073 7.4073 7.4750 7.4750 k = 0.3321 0.1918 0.5424 ( 17828 PWs) bands (ev): -16.9811 -16.9811 -16.9808 -16.9808 -10.2039 -10.2039 -5.9788 -5.9788 -5.8843 -5.8843 -5.0718 -5.0718 -4.8701 -4.8701 -4.5356 -4.5356 -4.4465 -4.4465 -3.8270 -3.8270 -3.6614 -3.6614 -3.5478 -3.5478 -2.5626 -2.5626 -2.2285 -2.2285 -2.1845 -2.1845 0.1691 0.1691 0.2694 0.2694 0.3305 0.3305 1.6648 1.6648 1.7074 1.7074 1.8292 1.8292 6.5418 6.5418 6.7003 6.7003 7.4325 7.4325 7.4850 7.4850 k = 0.3214 0.1856 0.5249 ( 17844 PWs) bands (ev): -16.9823 -16.9823 -16.9797 -16.9797 -10.2034 -10.2034 -5.9738 -5.9738 -5.8845 -5.8845 -5.0596 -5.0596 -4.8780 -4.8780 -4.5454 -4.5454 -4.4402 -4.4402 -3.8249 -3.8249 -3.6584 -3.6584 -3.5650 -3.5650 -2.5648 -2.5648 -2.2303 -2.2303 -2.1868 -2.1868 0.1634 0.1634 0.2682 0.2682 0.3367 0.3367 1.6794 1.6794 1.7026 1.7026 1.8330 1.8330 6.6026 6.6026 6.6767 6.6767 7.4556 7.4556 7.4950 7.4950 k = 0.3107 0.1794 0.5074 ( 17850 PWs) bands (ev): -16.9835 -16.9835 -16.9786 -16.9786 -10.2029 -10.2029 -5.9697 -5.9697 -5.8832 -5.8832 -5.0487 -5.0487 -4.8824 -4.8824 -4.5554 -4.5554 -4.4337 -4.4337 -3.8274 -3.8274 -3.6546 -3.6546 -3.5816 -3.5816 -2.5694 -2.5694 -2.2313 -2.2313 -2.1889 -2.1889 0.1583 0.1583 0.2670 0.2670 0.3422 0.3422 1.6907 1.6907 1.7025 1.7025 1.8371 1.8371 6.6443 6.6443 6.6795 6.6795 7.4743 7.4743 7.5048 7.5048 k = 0.3000 0.1732 0.4899 ( 17854 PWs) bands (ev): -16.9848 -16.9848 -16.9774 -16.9774 -10.2023 -10.2023 -5.9665 -5.9665 -5.8805 -5.8805 -5.0394 -5.0394 -4.8829 -4.8829 -4.5653 -4.5653 -4.4271 -4.4271 -3.8334 -3.8334 -3.6523 -3.6523 -3.5965 -3.5965 -2.5765 -2.5765 -2.2316 -2.2316 -2.1909 -2.1909 0.1539 0.1539 0.2660 0.2660 0.3471 0.3471 1.6919 1.6919 1.7141 1.7141 1.8417 1.8417 6.6346 6.6346 6.7407 6.7407 7.4843 7.4843 7.5145 7.5145 k = 0.2893 0.1670 0.4724 ( 17842 PWs) bands (ev): -16.9860 -16.9860 -16.9762 -16.9762 -10.2016 -10.2016 -5.9642 -5.9642 -5.8763 -5.8763 -5.0318 -5.0318 -4.8793 -4.8793 -4.5753 -4.5753 -4.4204 -4.4204 -3.8422 -3.8422 -3.6545 -3.6545 -3.6075 -3.6075 -2.5861 -2.5861 -2.2312 -2.2312 -2.1926 -2.1926 0.1503 0.1503 0.2651 0.2651 0.3512 0.3512 1.6913 1.6913 1.7290 1.7290 1.8467 1.8467 6.6245 6.6245 6.8095 6.8095 7.4802 7.4802 7.5238 7.5238 k = 0.2786 0.1608 0.4549 ( 17844 PWs) bands (ev): -16.9873 -16.9873 -16.9750 -16.9750 -10.2008 -10.2008 -5.9626 -5.9626 -5.8710 -5.8710 -5.0257 -5.0257 -4.8718 -4.8718 -4.5851 -4.5851 -4.4137 -4.4137 -3.8528 -3.8528 -3.6635 -3.6635 -3.6131 -3.6131 -2.5982 -2.5982 -2.2303 -2.2303 -2.1942 -2.1942 0.1476 0.1476 0.2643 0.2643 0.3546 0.3546 1.6918 1.6918 1.7443 1.7443 1.8522 1.8522 6.6188 6.6188 6.8809 6.8809 7.4596 7.4596 7.5323 7.5323 k = 0.2679 0.1546 0.4374 ( 17854 PWs) bands (ev): -16.9887 -16.9887 -16.9738 -16.9738 -10.2000 -10.2000 -5.9616 -5.9616 -5.8647 -5.8647 -5.0205 -5.0205 -4.8610 -4.8610 -4.5947 -4.5947 -4.4071 -4.4071 -3.8649 -3.8649 -3.6777 -3.6777 -3.6152 -3.6152 -2.6125 -2.6125 -2.2290 -2.2290 -2.1956 -2.1956 0.1457 0.1457 0.2635 0.2635 0.3570 0.3570 1.6941 1.6941 1.7595 1.7595 1.8580 1.8580 6.6180 6.6180 6.9543 6.9543 7.4253 7.4253 7.5400 7.5400 k = 0.2571 0.1485 0.4199 ( 17844 PWs) bands (ev): -16.9900 -16.9900 -16.9726 -16.9726 -10.1991 -10.1991 -5.9608 -5.9608 -5.8578 -5.8578 -5.0156 -5.0156 -4.8475 -4.8475 -4.6041 -4.6041 -4.4006 -4.4006 -3.8779 -3.8779 -3.6946 -3.6946 -3.6169 -3.6169 -2.6291 -2.6291 -2.2275 -2.2275 -2.1967 -2.1967 0.1449 0.1449 0.2629 0.2629 0.3586 0.3586 1.6981 1.6981 1.7744 1.7744 1.8644 1.8644 6.6221 6.6221 7.0292 7.0292 7.3826 7.3826 7.5470 7.5470 k = 0.2464 0.1423 0.4024 ( 17852 PWs) bands (ev): -16.9914 -16.9914 -16.9714 -16.9714 -10.1982 -10.1982 -5.9601 -5.9601 -5.8506 -5.8506 -5.0103 -5.0103 -4.8320 -4.8320 -4.6131 -4.6131 -4.3944 -4.3944 -3.8915 -3.8915 -3.7127 -3.7127 -3.6197 -3.6197 -2.6477 -2.6477 -2.2259 -2.2259 -2.1977 -2.1977 0.1450 0.1450 0.2623 0.2623 0.3592 0.3592 1.7038 1.7038 1.7889 1.7889 1.8711 1.8711 6.6314 6.6314 7.1055 7.1055 7.3360 7.3360 7.5533 7.5533 k = 0.2357 0.1361 0.3849 ( 17856 PWs) bands (ev): -16.9927 -16.9927 -16.9702 -16.9702 -10.1971 -10.1971 -5.9592 -5.9592 -5.8432 -5.8432 -5.0042 -5.0042 -4.8151 -4.8151 -4.6218 -4.6218 -4.3885 -4.3885 -3.9054 -3.9054 -3.7313 -3.7313 -3.6243 -3.6243 -2.6681 -2.6681 -2.2244 -2.2244 -2.1985 -2.1985 0.1462 0.1462 0.2619 0.2619 0.3590 0.3590 1.7113 1.7113 1.8030 1.8030 1.8783 1.8783 6.6457 6.6457 7.1828 7.1828 7.2881 7.2881 7.5590 7.5590 k = 0.2250 0.1299 0.3674 ( 17832 PWs) bands (ev): -16.9941 -16.9941 -16.9690 -16.9690 -10.1961 -10.1961 -5.9582 -5.9582 -5.8358 -5.8358 -4.9970 -4.9970 -4.7972 -4.7972 -4.6299 -4.6299 -4.3830 -4.3830 -3.9193 -3.9193 -3.7503 -3.7503 -3.6309 -3.6309 -2.6903 -2.6903 -2.2230 -2.2230 -2.1991 -2.1991 0.1485 0.1485 0.2616 0.2616 0.3579 0.3579 1.7205 1.7205 1.8166 1.8166 1.8859 1.8859 6.6651 6.6651 7.2392 7.2392 7.2621 7.2621 7.5643 7.5643 k = 0.2143 0.1237 0.3499 ( 17836 PWs) bands (ev): -16.9954 -16.9954 -16.9678 -16.9678 -10.1950 -10.1950 -5.9568 -5.9568 -5.8286 -5.8286 -4.9882 -4.9882 -4.7787 -4.7787 -4.6375 -4.6375 -4.3781 -4.3781 -3.9329 -3.9329 -3.7694 -3.7694 -3.6397 -3.6397 -2.7140 -2.7140 -2.2218 -2.2218 -2.1997 -2.1997 0.1517 0.1517 0.2614 0.2614 0.3559 0.3559 1.7311 1.7311 1.8296 1.8296 1.8940 1.8940 6.6897 6.6897 7.1933 7.1933 7.3400 7.3400 7.5694 7.5694 k = 0.2036 0.1175 0.3324 ( 17824 PWs) bands (ev): -16.9968 -16.9968 -16.9666 -16.9666 -10.1938 -10.1938 -5.9552 -5.9552 -5.8218 -5.8218 -4.9779 -4.9779 -4.7599 -4.7599 -4.6445 -4.6445 -4.3740 -4.3740 -3.9458 -3.9458 -3.7887 -3.7887 -3.6505 -3.6505 -2.7391 -2.7391 -2.2208 -2.2208 -2.2002 -2.2002 0.1559 0.1559 0.2613 0.2613 0.3532 0.3532 1.7430 1.7430 1.8420 1.8420 1.9023 1.9023 6.7192 6.7192 7.1483 7.1483 7.4189 7.4189 7.5746 7.5746 k = 0.1929 0.1113 0.3149 ( 17832 PWs) bands (ev): -16.9981 -16.9981 -16.9655 -16.9655 -10.1926 -10.1926 -5.9531 -5.9531 -5.8152 -5.8152 -4.9658 -4.9658 -4.7413 -4.7413 -4.6506 -4.6506 -4.3710 -4.3710 -3.9576 -3.9576 -3.8081 -3.8081 -3.6632 -3.6632 -2.7656 -2.7656 -2.2201 -2.2201 -2.2007 -2.2007 0.1610 0.1610 0.2613 0.2613 0.3497 0.3497 1.7560 1.7560 1.8539 1.8539 1.9110 1.9110 6.7538 6.7538 7.1052 7.1052 7.4978 7.4978 7.5802 7.5802 k = 0.1821 0.1052 0.2974 ( 17822 PWs) bands (ev): -16.9993 -16.9993 -16.9643 -16.9643 -10.1914 -10.1914 -5.9507 -5.9507 -5.8091 -5.8091 -4.9521 -4.9521 -4.7232 -4.7232 -4.6556 -4.6556 -4.3692 -4.3692 -3.9681 -3.9681 -3.8276 -3.8276 -3.6774 -3.6774 -2.7932 -2.7932 -2.2196 -2.2196 -2.2013 -2.2013 0.1670 0.1670 0.2615 0.2615 0.3457 0.3457 1.7698 1.7698 1.8654 1.8654 1.9199 1.9199 6.7933 6.7933 7.0643 7.0643 7.5753 7.5753 7.5872 7.5872 k = 0.1714 0.0990 0.2799 ( 17802 PWs) bands (ev): -17.0006 -17.0006 -16.9633 -16.9633 -10.1901 -10.1901 -5.9479 -5.9479 -5.8034 -5.8034 -4.9366 -4.9366 -4.7063 -4.7063 -4.6590 -4.6590 -4.3690 -4.3690 -3.9767 -3.9767 -3.8474 -3.8474 -3.6928 -3.6928 -2.8217 -2.8217 -2.2192 -2.2192 -2.2020 -2.2020 0.1736 0.1736 0.2618 0.2618 0.3410 0.3410 1.7841 1.7841 1.8766 1.8766 1.9288 1.9288 6.8375 6.8375 7.0258 7.0258 7.5928 7.5928 7.6546 7.6546 k = 0.1607 0.0928 0.2624 ( 17802 PWs) bands (ev): -17.0018 -17.0018 -16.9622 -16.9622 -10.1889 -10.1889 -5.9448 -5.9448 -5.7982 -5.7982 -4.9195 -4.9195 -4.6922 -4.6922 -4.6592 -4.6592 -4.3706 -4.3706 -3.9832 -3.9832 -3.8674 -3.8674 -3.7091 -3.7091 -2.8511 -2.8511 -2.2190 -2.2190 -2.2028 -2.2028 0.1809 0.1809 0.2622 0.2622 0.3359 0.3359 1.7985 1.7985 1.8875 1.8875 1.9377 1.9377 6.8863 6.8863 6.9898 6.9898 7.6008 7.6008 7.7313 7.7313 k = 0.1500 0.0866 0.2449 ( 17796 PWs) bands (ev): -17.0029 -17.0029 -16.9612 -16.9612 -10.1877 -10.1877 -5.9414 -5.9414 -5.7935 -5.7935 -4.9009 -4.9009 -4.6839 -4.6839 -4.6535 -4.6535 -4.3743 -4.3743 -3.9876 -3.9876 -3.8876 -3.8876 -3.7258 -3.7258 -2.8812 -2.8812 -2.2189 -2.2189 -2.2039 -2.2039 0.1887 0.1887 0.2628 0.2628 0.3305 0.3305 1.8127 1.8127 1.8984 1.8984 1.9465 1.9465 6.9377 6.9377 6.9582 6.9582 7.6101 7.6101 7.8068 7.8068 k = 0.1393 0.0804 0.2275 ( 17804 PWs) bands (ev): -17.0040 -17.0040 -16.9603 -16.9603 -10.1865 -10.1865 -5.9378 -5.9378 -5.7892 -5.7892 -4.8808 -4.8808 -4.6813 -4.6813 -4.6420 -4.6420 -4.3802 -4.3802 -3.9899 -3.9899 -3.9076 -3.9076 -3.7425 -3.7425 -2.9118 -2.9118 -2.2189 -2.2189 -2.2051 -2.2051 0.1968 0.1968 0.2635 0.2635 0.3248 0.3248 1.8263 1.8263 1.9094 1.9094 1.9551 1.9551 6.9238 6.9238 6.9987 6.9987 7.6207 7.6207 7.8805 7.8805 k = 0.1286 0.0742 0.2100 ( 17802 PWs) bands (ev): -17.0051 -17.0051 -16.9594 -16.9594 -10.1853 -10.1853 -5.9340 -5.9340 -5.7854 -5.7854 -4.8595 -4.8595 -4.6807 -4.6807 -4.6283 -4.6283 -4.3882 -4.3882 -3.9915 -3.9915 -3.9263 -3.9263 -3.7587 -3.7587 -2.9427 -2.9427 -2.2190 -2.2190 -2.2065 -2.2065 0.2051 0.2051 0.2643 0.2643 0.3190 0.3190 1.8390 1.8390 1.9206 1.9206 1.9633 1.9633 6.8954 6.8954 7.0603 7.0603 7.6328 7.6328 7.9521 7.9521 k = 0.1179 0.0680 0.1925 ( 17802 PWs) bands (ev): -17.0061 -17.0061 -16.9586 -16.9586 -10.1842 -10.1842 -5.9301 -5.9301 -5.7820 -5.7820 -4.8371 -4.8371 -4.6802 -4.6802 -4.6146 -4.6146 -4.3983 -4.3983 -3.9958 -3.9958 -3.9405 -3.9405 -3.7741 -3.7741 -2.9737 -2.9737 -2.2191 -2.2191 -2.2080 -2.2080 0.2134 0.2134 0.2652 0.2652 0.3133 0.3133 1.8507 1.8507 1.9319 1.9319 1.9712 1.9712 6.8693 6.8693 7.1258 7.1258 7.6464 7.6464 8.0211 8.0211 k = 0.1071 0.0619 0.1750 ( 17824 PWs) bands (ev): -17.0070 -17.0070 -16.9578 -16.9578 -10.1831 -10.1831 -5.9261 -5.9261 -5.7790 -5.7790 -4.8139 -4.8139 -4.6791 -4.6791 -4.6015 -4.6015 -4.4101 -4.4101 -4.0079 -4.0079 -3.9453 -3.9453 -3.7883 -3.7883 -3.0045 -3.0045 -2.2193 -2.2193 -2.2096 -2.2096 0.2215 0.2215 0.2662 0.2662 0.3076 0.3076 1.8610 1.8610 1.9434 1.9434 1.9785 1.9785 6.8455 6.8455 7.1948 7.1948 7.6615 7.6615 8.0871 8.0871 k = 0.0964 0.0557 0.1575 ( 17814 PWs) bands (ev): -17.0078 -17.0078 -16.9571 -16.9571 -10.1821 -10.1821 -5.9222 -5.9222 -5.7764 -5.7764 -4.7902 -4.7902 -4.6772 -4.6772 -4.5893 -4.5893 -4.4233 -4.4233 -4.0276 -4.0276 -3.9410 -3.9410 -3.8012 -3.8012 -3.0347 -3.0347 -2.2194 -2.2194 -2.2112 -2.2112 0.2293 0.2293 0.2672 0.2672 0.3022 0.3022 1.8701 1.8701 1.9549 1.9549 1.9853 1.9853 6.8241 6.8241 7.2666 7.2666 7.6779 7.6779 8.1496 8.1496 k = 0.0857 0.0495 0.1400 ( 17827 PWs) bands (ev): -17.0086 -17.0086 -16.9565 -16.9565 -10.1811 -10.1811 -5.9185 -5.9185 -5.7742 -5.7742 -4.7663 -4.7663 -4.6744 -4.6744 -4.5780 -4.5780 -4.4375 -4.4375 -4.0512 -4.0512 -3.9315 -3.9315 -3.8127 -3.8127 -3.0641 -3.0641 -2.2196 -2.2196 -2.2128 -2.2128 0.2364 0.2364 0.2684 0.2684 0.2972 0.2972 1.8779 1.8779 1.9660 1.9660 1.9915 1.9915 6.8052 6.8052 7.3407 7.3407 7.6955 7.6955 8.2081 8.2081 k = 0.0750 0.0433 0.1225 ( 17843 PWs) bands (ev): -17.0093 -17.0093 -16.9559 -16.9559 -10.1803 -10.1803 -5.9149 -5.9149 -5.7722 -5.7722 -4.7426 -4.7426 -4.6707 -4.6707 -4.5677 -4.5677 -4.4523 -4.4523 -4.0764 -4.0764 -3.9195 -3.9195 -3.8227 -3.8227 -3.0921 -3.0921 -2.2198 -2.2198 -2.2144 -2.2144 0.2428 0.2428 0.2696 0.2696 0.2927 0.2927 1.8845 1.8845 1.9766 1.9766 1.9971 1.9971 6.7885 6.7885 7.4163 7.4163 7.7140 7.7140 8.2621 8.2621 k = 0.0643 0.0371 0.1050 ( 17849 PWs) bands (ev): -17.0099 -17.0099 -16.9554 -16.9554 -10.1795 -10.1795 -5.9116 -5.9116 -5.7706 -5.7706 -4.7197 -4.7197 -4.6662 -4.6662 -4.5583 -4.5583 -4.4672 -4.4672 -4.1018 -4.1018 -3.9063 -3.9063 -3.8312 -3.8312 -3.1183 -3.1183 -2.2200 -2.2200 -2.2159 -2.2159 0.2481 0.2481 0.2711 0.2711 0.2888 0.2888 1.8900 1.8900 1.9863 1.9863 2.0020 2.0020 6.7742 6.7742 7.4923 7.4923 7.7327 7.7327 8.3109 8.3109 k = 0.0536 0.0309 0.0875 ( 17845 PWs) bands (ev): -17.0104 -17.0104 -16.9550 -16.9550 -10.1789 -10.1789 -5.9087 -5.9087 -5.7693 -5.7693 -4.6983 -4.6983 -4.6611 -4.6611 -4.5498 -4.5498 -4.4817 -4.4817 -4.1264 -4.1264 -3.8930 -3.8930 -3.8383 -3.8383 -3.1422 -3.1422 -2.2201 -2.2201 -2.2172 -2.2172 0.2521 0.2521 0.2728 0.2728 0.2857 0.2857 1.8946 1.8946 1.9949 1.9949 2.0061 2.0061 6.7621 6.7621 7.5671 7.5671 7.7512 7.7512 8.3539 8.3539 k = 0.0429 0.0247 0.0700 ( 17875 PWs) bands (ev): -17.0108 -17.0108 -16.9546 -16.9546 -10.1783 -10.1783 -5.9062 -5.9062 -5.7682 -5.7682 -4.6791 -4.6791 -4.6556 -4.6556 -4.5421 -4.5421 -4.4953 -4.4953 -4.1491 -4.1491 -3.8805 -3.8805 -3.8441 -3.8441 -3.1630 -3.1630 -2.2203 -2.2203 -2.2184 -2.2184 0.2548 0.2548 0.2748 0.2748 0.2833 0.2833 1.8982 1.8982 2.0022 2.0022 2.0096 2.0096 6.7523 6.7523 7.6385 7.6385 7.7686 7.7686 8.3903 8.3903 k = 0.0321 0.0186 0.0525 ( 17893 PWs) bands (ev): -17.0111 -17.0111 -16.9544 -16.9544 -10.1779 -10.1779 -5.9042 -5.9042 -5.7674 -5.7674 -4.6630 -4.6630 -4.6501 -4.6501 -4.5355 -4.5355 -4.5072 -4.5072 -4.1688 -4.1688 -3.8696 -3.8696 -3.8484 -3.8484 -3.1801 -3.1801 -2.2204 -2.2204 -2.2193 -2.2193 0.2562 0.2562 0.2767 0.2767 0.2817 0.2817 1.9010 1.9010 2.0081 2.0081 2.0123 2.0123 6.7447 6.7447 7.7034 7.7034 7.7839 7.7839 8.4196 8.4196 k = 0.0214 0.0124 0.0350 ( 17939 PWs) bands (ev): -17.0114 -17.0114 -16.9542 -16.9542 -10.1776 -10.1776 -5.9028 -5.9028 -5.7668 -5.7668 -4.6508 -4.6508 -4.6453 -4.6453 -4.5302 -4.5302 -4.5168 -4.5168 -4.1843 -4.1843 -3.8612 -3.8612 -3.8515 -3.8515 -3.1930 -3.1930 -2.2205 -2.2205 -2.2200 -2.2200 0.2569 0.2569 0.2784 0.2784 0.2806 0.2806 1.9029 1.9029 2.0124 2.0124 2.0143 2.0143 6.7393 6.7393 7.7571 7.7571 7.7960 7.7960 8.4410 8.4410 k = 0.0107 0.0062 0.0175 ( 17933 PWs) bands (ev): -17.0115 -17.0115 -16.9541 -16.9541 -10.1774 -10.1774 -5.9019 -5.9019 -5.7665 -5.7665 -4.6433 -4.6433 -4.6419 -4.6419 -4.5266 -4.5266 -4.5232 -4.5232 -4.1942 -4.1942 -3.8558 -3.8558 -3.8534 -3.8534 -3.2009 -3.2009 -2.2205 -2.2205 -2.2204 -2.2204 0.2571 0.2571 0.2795 0.2795 0.2801 0.2801 1.9041 1.9041 2.0149 2.0149 2.0154 2.0154 6.7361 6.7361 7.7935 7.7935 7.8038 7.8038 8.4541 8.4541 k = 0.0000 0.0000 0.0000 ( 17933 PWs) bands (ev): -17.0116 -17.0116 -16.9540 -16.9540 -10.1773 -10.1773 -5.9016 -5.9016 -5.7664 -5.7664 -4.6407 -4.6407 -4.6407 -4.6407 -4.5254 -4.5254 -4.5254 -4.5254 -4.1977 -4.1977 -3.8540 -3.8540 -3.8540 -3.8540 -3.2036 -3.2036 -2.2205 -2.2205 -2.2205 -2.2205 0.2572 0.2572 0.2799 0.2799 0.2799 0.2799 1.9045 1.9045 2.0158 2.0158 2.0158 2.0158 6.7350 6.7350 7.8065 7.8065 7.8065 7.8065 8.4581 8.4581 k = 0.0000 0.0000 0.0000 ( 17933 PWs) bands (ev): -17.0116 -17.0116 -16.9540 -16.9540 -10.1773 -10.1773 -5.9016 -5.9016 -5.7664 -5.7664 -4.6407 -4.6407 -4.6407 -4.6407 -4.5254 -4.5254 -4.5254 -4.5254 -4.1977 -4.1977 -3.8540 -3.8540 -3.8540 -3.8540 -3.2036 -3.2036 -2.2205 -2.2205 -2.2205 -2.2205 0.2572 0.2572 0.2799 0.2799 0.2799 0.2799 1.9045 1.9045 2.0158 2.0158 2.0158 2.0158 6.7350 6.7350 7.8065 7.8065 7.8065 7.8065 8.4581 8.4581 k = 0.0172 0.0100 0.0070 ( 17933 PWs) bands (ev): -17.0115 -17.0115 -16.9541 -16.9541 -10.1774 -10.1774 -5.9019 -5.9019 -5.7665 -5.7665 -4.6432 -4.6432 -4.6419 -4.6419 -4.5265 -4.5265 -4.5233 -4.5233 -4.1943 -4.1943 -3.8558 -3.8558 -3.8534 -3.8534 -3.2010 -3.2010 -2.2205 -2.2205 -2.2204 -2.2204 0.2571 0.2571 0.2795 0.2795 0.2801 0.2801 1.9041 1.9041 2.0150 2.0150 2.0155 2.0155 6.7361 6.7361 7.7986 7.7986 7.7991 7.7991 8.4589 8.4589 k = 0.0345 0.0199 0.0141 ( 17930 PWs) bands (ev): -17.0114 -17.0114 -16.9542 -16.9542 -10.1776 -10.1776 -5.9027 -5.9027 -5.7668 -5.7668 -4.6502 -4.6502 -4.6455 -4.6455 -4.5295 -4.5295 -4.5177 -4.5177 -4.1846 -4.1846 -3.8612 -3.8612 -3.8515 -3.8515 -3.1933 -3.1933 -2.2205 -2.2205 -2.2200 -2.2200 0.2569 0.2569 0.2784 0.2784 0.2807 0.2807 1.9030 1.9030 2.0124 2.0124 2.0144 2.0144 6.7392 6.7392 7.7760 7.7760 7.7776 7.7776 8.4601 8.4601 k = 0.0517 0.0299 0.0211 ( 17888 PWs) bands (ev): -17.0111 -17.0111 -16.9544 -16.9544 -10.1779 -10.1779 -5.9042 -5.9042 -5.7674 -5.7674 -4.6606 -4.6606 -4.6519 -4.6519 -4.5333 -4.5333 -4.5096 -4.5096 -4.1693 -4.1693 -3.8697 -3.8697 -3.8483 -3.8483 -3.1808 -3.1808 -2.2204 -2.2204 -2.2194 -2.2194 0.2560 0.2560 0.2770 0.2770 0.2817 0.2817 1.9011 1.9011 2.0081 2.0081 2.0126 2.0126 6.7445 6.7445 7.7412 7.7412 7.7445 7.7445 8.4620 8.4620 k = 0.0690 0.0398 0.0282 ( 17882 PWs) bands (ev): -17.0108 -17.0108 -16.9546 -16.9546 -10.1783 -10.1783 -5.9061 -5.9061 -5.7682 -5.7682 -4.6732 -4.6732 -4.6614 -4.6614 -4.5368 -4.5368 -4.5003 -4.5003 -4.1493 -4.1493 -3.8808 -3.8808 -3.8438 -3.8438 -3.1640 -3.1640 -2.2203 -2.2203 -2.2185 -2.2185 0.2539 0.2539 0.2759 0.2759 0.2832 0.2832 1.8984 1.8984 2.0022 2.0022 2.0102 2.0102 6.7520 6.7520 7.6974 7.6974 7.7029 7.7029 8.4647 8.4647 k = 0.0862 0.0498 0.0352 ( 17864 PWs) bands (ev): -17.0104 -17.0104 -16.9550 -16.9550 -10.1788 -10.1788 -5.9084 -5.9084 -5.7692 -5.7692 -4.6871 -4.6871 -4.6739 -4.6739 -4.5392 -4.5392 -4.4906 -4.4906 -4.1257 -4.1257 -3.8940 -3.8940 -3.8381 -3.8381 -3.1437 -3.1437 -2.2201 -2.2201 -2.2174 -2.2174 0.2500 0.2500 0.2758 0.2758 0.2850 0.2850 1.8949 1.8949 1.9949 1.9949 2.0070 2.0070 6.7617 6.7617 7.6475 7.6475 7.6552 7.6552 8.4681 8.4681 k = 0.1034 0.0597 0.0422 ( 17858 PWs) bands (ev): -17.0099 -17.0099 -16.9554 -16.9554 -10.1794 -10.1794 -5.9112 -5.9112 -5.7705 -5.7705 -4.7018 -4.7018 -4.6890 -4.6890 -4.5401 -4.5401 -4.4809 -4.4809 -4.0994 -4.0994 -3.9086 -3.9086 -3.8311 -3.8311 -3.1204 -3.1204 -2.2200 -2.2200 -2.2161 -2.2161 0.2442 0.2442 0.2769 0.2769 0.2871 0.2871 1.8904 1.8904 1.9863 1.9863 2.0033 2.0033 6.7738 6.7738 7.5936 7.5936 7.6038 7.6038 8.4722 8.4722 k = 0.1207 0.0697 0.0493 ( 17852 PWs) bands (ev): -17.0093 -17.0093 -16.9559 -16.9559 -10.1802 -10.1802 -5.9143 -5.9143 -5.7721 -5.7721 -4.7169 -4.7169 -4.7063 -4.7063 -4.5396 -4.5396 -4.4718 -4.4718 -4.0710 -4.0710 -3.9239 -3.9239 -3.8228 -3.8228 -3.0947 -3.0947 -2.2198 -2.2198 -2.2147 -2.2147 0.2368 0.2368 0.2790 0.2790 0.2896 0.2896 1.8850 1.8850 1.9766 1.9766 1.9989 1.9989 6.7883 6.7883 7.5374 7.5374 7.5504 7.5504 8.4770 8.4770 k = 0.1379 0.0796 0.0563 ( 17855 PWs) bands (ev): -17.0086 -17.0086 -16.9564 -16.9564 -10.1810 -10.1810 -5.9176 -5.9176 -5.7739 -5.7739 -4.7321 -4.7321 -4.7250 -4.7250 -4.5380 -4.5380 -4.4635 -4.4635 -4.0412 -4.0412 -3.9395 -3.9395 -3.8134 -3.8134 -3.0672 -3.0672 -2.2197 -2.2197 -2.2132 -2.2132 0.2279 0.2279 0.2819 0.2819 0.2925 0.2925 1.8784 1.8784 1.9661 1.9661 1.9940 1.9940 6.8054 6.8054 7.4804 7.4804 7.4960 7.4960 8.4823 8.4823 k = 0.1552 0.0896 0.0633 ( 17820 PWs) bands (ev): -17.0079 -17.0079 -16.9571 -16.9571 -10.1819 -10.1819 -5.9210 -5.9210 -5.7760 -5.7760 -4.7473 -4.7473 -4.7445 -4.7445 -4.5357 -4.5357 -4.4560 -4.4560 -4.0107 -4.0107 -3.9543 -3.9543 -3.8028 -3.8028 -3.0384 -3.0384 -2.2196 -2.2196 -2.2116 -2.2116 0.2180 0.2180 0.2853 0.2853 0.2956 0.2956 1.8706 1.8706 1.9551 1.9551 1.9887 1.9887 6.8250 6.8250 7.4234 7.4234 7.4417 7.4417 8.4883 8.4883 k = 0.1724 0.0995 0.0704 ( 17823 PWs) bands (ev): -17.0071 -17.0071 -16.9578 -16.9578 -10.1829 -10.1829 -5.9246 -5.9246 -5.7784 -5.7784 -4.7646 -4.7646 -4.7622 -4.7622 -4.5330 -4.5330 -4.4494 -4.4494 -3.9834 -3.9834 -3.9647 -3.9647 -3.7912 -3.7912 -3.0088 -3.0088 -2.2195 -2.2195 -2.2101 -2.2101 0.2072 0.2072 0.2892 0.2892 0.2991 0.2991 1.8613 1.8613 1.9440 1.9440 1.9828 1.9828 6.8474 6.8474 7.3671 7.3671 7.3882 7.3882 8.4947 8.4947 k = 0.1897 0.1095 0.0774 ( 17814 PWs) bands (ev): -17.0061 -17.0061 -16.9585 -16.9585 -10.1839 -10.1839 -5.9281 -5.9281 -5.7810 -5.7810 -4.7847 -4.7847 -4.7768 -4.7768 -4.5302 -4.5302 -4.4439 -4.4439 -3.9864 -3.9864 -3.9434 -3.9434 -3.7786 -3.7786 -2.9788 -2.9788 -2.2194 -2.2194 -2.2085 -2.2085 0.1958 0.1958 0.2935 0.2935 0.3028 0.3028 1.8503 1.8503 1.9331 1.9331 1.9766 1.9766 6.8725 6.8725 7.3121 7.3121 7.3359 7.3359 8.5015 8.5015 k = 0.2069 0.1195 0.0845 ( 17826 PWs) bands (ev): -17.0052 -17.0052 -16.9594 -16.9594 -10.1850 -10.1850 -5.9316 -5.9316 -5.7839 -5.7839 -4.8045 -4.8045 -4.7909 -4.7909 -4.5276 -4.5276 -4.4393 -4.4393 -3.9981 -3.9981 -3.9121 -3.9121 -3.7653 -3.7653 -2.9488 -2.9488 -2.2195 -2.2195 -2.2071 -2.2071 0.1838 0.1838 0.2980 0.2980 0.3066 0.3066 1.8377 1.8377 1.9228 1.9228 1.9701 1.9701 6.9004 6.9004 7.2588 7.2588 7.2854 7.2854 8.5087 8.5087 k = 0.2241 0.1294 0.0915 ( 17832 PWs) bands (ev): -17.0041 -17.0041 -16.9603 -16.9603 -10.1861 -10.1861 -5.9350 -5.9350 -5.7870 -5.7870 -4.8240 -4.8240 -4.8045 -4.8045 -4.5253 -4.5253 -4.4357 -4.4357 -4.0090 -4.0090 -3.8802 -3.8802 -3.7512 -3.7512 -2.9190 -2.9190 -2.2195 -2.2195 -2.2057 -2.2057 0.1715 0.1715 0.3028 0.3028 0.3107 0.3107 1.8235 1.8235 1.9131 1.9131 1.9634 1.9634 6.9311 6.9311 7.2076 7.2076 7.2370 7.2370 8.4634 8.4634 k = 0.2414 0.1394 0.0985 ( 17820 PWs) bands (ev): -17.0030 -17.0030 -16.9613 -16.9613 -10.1872 -10.1872 -5.9382 -5.9382 -5.7903 -5.7903 -4.8428 -4.8428 -4.8176 -4.8176 -4.5237 -4.5237 -4.4329 -4.4329 -4.0184 -4.0184 -3.8487 -3.8487 -3.7367 -3.7367 -2.8898 -2.8898 -2.2197 -2.2197 -2.2045 -2.2045 0.1591 0.1591 0.3077 0.3077 0.3149 0.3149 1.8078 1.8078 1.9043 1.9043 1.9565 1.9565 6.9647 6.9647 7.1588 7.1588 7.1908 7.1908 8.3971 8.3971 k = 0.2586 0.1493 0.1056 ( 17823 PWs) bands (ev): -17.0018 -17.0018 -16.9623 -16.9623 -10.1884 -10.1884 -5.9413 -5.9413 -5.7938 -5.7938 -4.8609 -4.8609 -4.8299 -4.8299 -4.5226 -4.5226 -4.4309 -4.4309 -4.0263 -4.0263 -3.8177 -3.8177 -3.7219 -3.7219 -2.8613 -2.8613 -2.2199 -2.2199 -2.2034 -2.2034 0.1466 0.1466 0.3127 0.3127 0.3191 0.3191 1.7911 1.7911 1.8961 1.8961 1.9495 1.9495 7.0010 7.0010 7.1127 7.1127 7.1472 7.1472 8.3334 8.3334 k = 0.2759 0.1593 0.1126 ( 17832 PWs) bands (ev): -17.0006 -17.0006 -16.9634 -16.9634 -10.1895 -10.1895 -5.9440 -5.9440 -5.7973 -5.7973 -4.8782 -4.8782 -4.8416 -4.8416 -4.5223 -4.5223 -4.4297 -4.4297 -4.0325 -4.0325 -3.7875 -3.7875 -3.7069 -3.7069 -2.8340 -2.8340 -2.2201 -2.2201 -2.2025 -2.2025 0.1343 0.1343 0.3178 0.3178 0.3234 0.3234 1.7737 1.7737 1.8887 1.8887 1.9425 1.9425 7.0389 7.0389 7.0703 7.0703 7.1062 7.1062 8.2728 8.2728 k = 0.2931 0.1692 0.1197 ( 17832 PWs) bands (ev): -16.9993 -16.9993 -16.9645 -16.9645 -10.1906 -10.1906 -5.9466 -5.9466 -5.8010 -5.8010 -4.8944 -4.8944 -4.8526 -4.8526 -4.5227 -4.5227 -4.4290 -4.4290 -4.0372 -4.0372 -3.7585 -3.7585 -3.6921 -3.6921 -2.8079 -2.8079 -2.2205 -2.2205 -2.2018 -2.2018 0.1223 0.1223 0.3228 0.3228 0.3277 0.3277 1.7559 1.7559 1.8818 1.8818 1.9356 1.9356 7.0269 7.0269 7.0679 7.0679 7.0834 7.0834 8.2160 8.2160 k = 0.3103 0.1792 0.1267 ( 17826 PWs) bands (ev): -16.9979 -16.9979 -16.9657 -16.9657 -10.1917 -10.1917 -5.9488 -5.9488 -5.8047 -5.8047 -4.9097 -4.9097 -4.8627 -4.8627 -4.5237 -4.5237 -4.4288 -4.4288 -4.0404 -4.0404 -3.7308 -3.7308 -3.6775 -3.6775 -2.7832 -2.7832 -2.2208 -2.2208 -2.2013 -2.2013 0.1107 0.1107 0.3277 0.3277 0.3319 0.3319 1.7381 1.7381 1.8754 1.8754 1.9288 1.9288 6.9897 6.9897 7.0326 7.0326 7.1271 7.1271 8.1633 8.1633 k = 0.3276 0.1891 0.1337 ( 17820 PWs) bands (ev): -16.9966 -16.9966 -16.9669 -16.9669 -10.1927 -10.1927 -5.9507 -5.9507 -5.8083 -5.8083 -4.9238 -4.9238 -4.8721 -4.8721 -4.5252 -4.5252 -4.4290 -4.4290 -4.0424 -4.0424 -3.7046 -3.7046 -3.6634 -3.6634 -2.7602 -2.7602 -2.2212 -2.2212 -2.2009 -2.2009 0.0996 0.0996 0.3324 0.3324 0.3360 0.3360 1.7206 1.7206 1.8696 1.8696 1.9223 1.9223 6.9551 6.9551 7.0002 7.0002 7.1733 7.1733 8.1153 8.1153 k = 0.3448 0.1991 0.1408 ( 17814 PWs) bands (ev): -16.9951 -16.9951 -16.9682 -16.9682 -10.1937 -10.1937 -5.9524 -5.9524 -5.8119 -5.8119 -4.9367 -4.9367 -4.8807 -4.8807 -4.5272 -4.5272 -4.4295 -4.4295 -4.0432 -4.0432 -3.6802 -3.6802 -3.6500 -3.6500 -2.7389 -2.7389 -2.2216 -2.2216 -2.2007 -2.2007 0.0892 0.0892 0.3369 0.3369 0.3399 0.3399 1.7038 1.7038 1.8642 1.8642 1.9162 1.9162 6.9236 6.9236 6.9708 6.9708 7.2213 7.2213 8.0724 8.0724 k = 0.3621 0.2090 0.1478 ( 17823 PWs) bands (ev): -16.9937 -16.9937 -16.9696 -16.9696 -10.1946 -10.1946 -5.9538 -5.9538 -5.8153 -5.8153 -4.9484 -4.9484 -4.8884 -4.8884 -4.5295 -4.5295 -4.4302 -4.4302 -4.0433 -4.0433 -3.6577 -3.6577 -3.6374 -3.6374 -2.7196 -2.7196 -2.2220 -2.2220 -2.2006 -2.2006 0.0797 0.0797 0.3411 0.3411 0.3435 0.3435 1.6879 1.6879 1.8593 1.8593 1.9104 1.9104 6.8953 6.8953 6.9444 6.9444 7.2704 7.2704 8.0349 8.0349 k = 0.3793 0.2190 0.1549 ( 17823 PWs) bands (ev): -16.9922 -16.9922 -16.9709 -16.9709 -10.1955 -10.1955 -5.9549 -5.9549 -5.8185 -5.8185 -4.9588 -4.9588 -4.8952 -4.8952 -4.5319 -4.5319 -4.4310 -4.4310 -4.0427 -4.0427 -3.6373 -3.6373 -3.6258 -3.6258 -2.7022 -2.7022 -2.2225 -2.2225 -2.2007 -2.2007 0.0710 0.0710 0.3450 0.3450 0.3469 0.3469 1.6731 1.6731 1.8549 1.8549 1.9051 1.9051 6.8703 6.8703 6.9211 6.9211 7.3199 7.3199 8.0035 8.0035 k = 0.3966 0.2289 0.1619 ( 17847 PWs) bands (ev): -16.9907 -16.9907 -16.9724 -16.9724 -10.1962 -10.1962 -5.9558 -5.9558 -5.8215 -5.8215 -4.9679 -4.9679 -4.9011 -4.9011 -4.5342 -4.5342 -4.4319 -4.4319 -4.0417 -4.0417 -3.6193 -3.6193 -3.6154 -3.6154 -2.6870 -2.6870 -2.2229 -2.2229 -2.2008 -2.2008 0.0633 0.0633 0.3485 0.3485 0.3499 0.3499 1.6599 1.6599 1.8511 1.8511 1.9004 1.9004 6.8485 6.8485 6.9009 6.9009 7.3686 7.3686 7.9786 7.9786 k = 0.4138 0.2389 0.1689 ( 17838 PWs) bands (ev): -16.9892 -16.9892 -16.9738 -16.9738 -10.1968 -10.1968 -5.9564 -5.9564 -5.8242 -5.8242 -4.9756 -4.9756 -4.9062 -4.9062 -4.5365 -4.5365 -4.4327 -4.4327 -4.0405 -4.0405 -3.6064 -3.6064 -3.6037 -3.6037 -2.6740 -2.6740 -2.2232 -2.2232 -2.2010 -2.2010 0.0566 0.0566 0.3515 0.3515 0.3526 0.3526 1.6483 1.6483 1.8478 1.8478 1.8963 1.8963 6.8300 6.8300 6.8838 6.8838 7.4150 7.4150 7.9611 7.9611 k = 0.4310 0.2489 0.1760 ( 17835 PWs) bands (ev): -16.9876 -16.9876 -16.9753 -16.9753 -10.1974 -10.1974 -5.9569 -5.9569 -5.8264 -5.8264 -4.9820 -4.9820 -4.9103 -4.9103 -4.5385 -4.5385 -4.4335 -4.4335 -4.0392 -4.0392 -3.5988 -3.5988 -3.5908 -3.5908 -2.6633 -2.6633 -2.2235 -2.2235 -2.2012 -2.2012 0.0511 0.0511 0.3540 0.3540 0.3548 0.3548 1.6385 1.6385 1.8450 1.8450 1.8929 1.8929 6.8149 6.8149 6.8698 6.8698 7.4571 7.4571 7.9514 7.9514 k = 0.4483 0.2588 0.1830 ( 17853 PWs) bands (ev): -16.9861 -16.9861 -16.9768 -16.9768 -10.1978 -10.1978 -5.9573 -5.9573 -5.8282 -5.8282 -4.9870 -4.9870 -4.9136 -4.9136 -4.5402 -4.5402 -4.4341 -4.4341 -4.0381 -4.0381 -3.5928 -3.5928 -3.5806 -3.5806 -2.6549 -2.6549 -2.2238 -2.2238 -2.2014 -2.2014 0.0467 0.0467 0.3560 0.3560 0.3566 0.3566 1.6307 1.6307 1.8429 1.8429 1.8901 1.8901 6.8031 6.8031 6.8589 6.8589 7.4926 7.4926 7.9496 7.9496 k = 0.4655 0.2688 0.1900 ( 17844 PWs) bands (ev): -16.9845 -16.9845 -16.9783 -16.9783 -10.1981 -10.1981 -5.9575 -5.9575 -5.8296 -5.8296 -4.9905 -4.9905 -4.9159 -4.9159 -4.5414 -4.5414 -4.4346 -4.4346 -4.0372 -4.0372 -3.5884 -3.5884 -3.5733 -3.5733 -2.6488 -2.6488 -2.2240 -2.2240 -2.2015 -2.2015 0.0436 0.0436 0.3575 0.3575 0.3579 0.3579 1.6251 1.6251 1.8413 1.8413 1.8882 1.8882 6.7946 6.7946 6.8511 6.8511 7.5195 7.5195 7.9541 7.9541 k = 0.4828 0.2787 0.1971 ( 17823 PWs) bands (ev): -16.9829 -16.9829 -16.9798 -16.9798 -10.1983 -10.1983 -5.9576 -5.9576 -5.8304 -5.8304 -4.9927 -4.9927 -4.9173 -4.9173 -4.5422 -4.5422 -4.4349 -4.4349 -4.0367 -4.0367 -3.5857 -3.5857 -3.5688 -3.5688 -2.6452 -2.6452 -2.2241 -2.2241 -2.2016 -2.2016 0.0417 0.0417 0.3584 0.3584 0.3586 0.3586 1.6217 1.6217 1.8404 1.8404 1.8870 1.8870 6.7896 6.7896 6.8464 6.8464 7.5362 7.5362 7.9610 7.9610 k = 0.5000 0.2887 0.2041 ( 17784 PWs) bands (ev): -16.9815 -16.9815 -16.9813 -16.9813 -10.1984 -10.1984 -5.9577 -5.9577 -5.8306 -5.8306 -4.9934 -4.9934 -4.9177 -4.9177 -4.5424 -4.5424 -4.4350 -4.4350 -4.0365 -4.0365 -3.5849 -3.5849 -3.5673 -3.5673 -2.6440 -2.6440 -2.2241 -2.2241 -2.2016 -2.2016 0.0410 0.0410 0.3587 0.3587 0.3589 0.3589 1.6205 1.6205 1.8401 1.8401 1.8866 1.8866 6.7879 6.7879 6.8448 6.8448 7.5418 7.5418 7.9644 7.9644 k = 0.5000 0.2887 0.2041 ( 17784 PWs) bands (ev): -16.9815 -16.9815 -16.9813 -16.9813 -10.1984 -10.1984 -5.9577 -5.9577 -5.8306 -5.8306 -4.9934 -4.9934 -4.9177 -4.9177 -4.5424 -4.5424 -4.4350 -4.4350 -4.0365 -4.0365 -3.5849 -3.5849 -3.5673 -3.5673 -2.6440 -2.6440 -2.2241 -2.2241 -2.2016 -2.2016 0.0410 0.0410 0.3587 0.3587 0.3589 0.3589 1.6205 1.6205 1.8401 1.8401 1.8866 1.8866 6.7879 6.7879 6.8448 6.8448 7.5418 7.5418 7.9644 7.9644 k = 0.5060 0.2715 0.2138 ( 17807 PWs) bands (ev): -16.9815 -16.9815 -16.9813 -16.9813 -10.1984 -10.1984 -5.9577 -5.9577 -5.8311 -5.8311 -4.9938 -4.9938 -4.9175 -4.9175 -4.5421 -4.5421 -4.4357 -4.4357 -4.0347 -4.0347 -3.5853 -3.5853 -3.5675 -3.5675 -2.6434 -2.6434 -2.2241 -2.2241 -2.2017 -2.2017 0.0417 0.0417 0.3583 0.3583 0.3587 0.3587 1.6207 1.6207 1.8397 1.8397 1.8860 1.8860 6.7869 6.7869 6.8437 6.8437 7.5418 7.5418 7.9621 7.9621 k = 0.5119 0.2543 0.2236 ( 17815 PWs) bands (ev): -16.9815 -16.9815 -16.9813 -16.9813 -10.1985 -10.1985 -5.9579 -5.9579 -5.8324 -5.8324 -4.9949 -4.9949 -4.9166 -4.9166 -4.5413 -4.5413 -4.4379 -4.4379 -4.0296 -4.0296 -3.5865 -3.5865 -3.5679 -3.5679 -2.6416 -2.6416 -2.2240 -2.2240 -2.2017 -2.2017 0.0435 0.0435 0.3572 0.3572 0.3581 0.3581 1.6212 1.6212 1.8385 1.8385 1.8843 1.8843 6.7839 6.7839 6.8401 6.8401 7.5416 7.5416 7.9556 7.9556 k = 0.5179 0.2371 0.2333 ( 17825 PWs) bands (ev): -16.9814 -16.9814 -16.9813 -16.9813 -10.1986 -10.1986 -5.9581 -5.9581 -5.8344 -5.8344 -4.9969 -4.9969 -4.9152 -4.9152 -4.5400 -4.5400 -4.4411 -4.4411 -4.0214 -4.0214 -3.5887 -3.5887 -3.5684 -3.5684 -2.6386 -2.6386 -2.2240 -2.2240 -2.2018 -2.2018 0.0466 0.0466 0.3552 0.3552 0.3573 0.3573 1.6220 1.6220 1.8364 1.8364 1.8817 1.8817 6.7788 6.7788 6.8343 6.8343 7.5413 7.5413 7.9456 7.9456 k = 0.5238 0.2199 0.2430 ( 17832 PWs) bands (ev): -16.9814 -16.9814 -16.9813 -16.9813 -10.1989 -10.1989 -5.9585 -5.9585 -5.8372 -5.8372 -4.9995 -4.9995 -4.9133 -4.9133 -4.5383 -4.5383 -4.4452 -4.4452 -4.0105 -4.0105 -3.5919 -3.5919 -3.5688 -3.5688 -2.6346 -2.6346 -2.2240 -2.2240 -2.2018 -2.2018 0.0508 0.0508 0.3525 0.3525 0.3562 0.3562 1.6231 1.6231 1.8335 1.8335 1.8781 1.8781 6.7718 6.7718 6.8264 6.8264 7.5406 7.5406 7.9333 7.9333 k = 0.5298 0.2028 0.2527 ( 17846 PWs) bands (ev): -16.9814 -16.9814 -16.9812 -16.9812 -10.1991 -10.1991 -5.9590 -5.9590 -5.8407 -5.8407 -5.0030 -5.0030 -4.9108 -4.9108 -4.5364 -4.5364 -4.4496 -4.4496 -3.9973 -3.9973 -3.5962 -3.5962 -3.5689 -3.5689 -2.6297 -2.6297 -2.2242 -2.2242 -2.2016 -2.2016 0.0561 0.0561 0.3492 0.3492 0.3548 0.3548 1.6246 1.6246 1.8294 1.8294 1.8740 1.8740 6.7628 6.7628 6.8166 6.8166 7.5394 7.5394 7.9198 7.9198 k = 0.5357 0.1856 0.2624 ( 17840 PWs) bands (ev): -16.9814 -16.9814 -16.9812 -16.9812 -10.1994 -10.1994 -5.9597 -5.9597 -5.8446 -5.8446 -5.0072 -5.0072 -4.9079 -4.9079 -4.5344 -4.5344 -4.4539 -4.4539 -3.9823 -3.9823 -3.6015 -3.6015 -3.5687 -3.5687 -2.6240 -2.6240 -2.2245 -2.2245 -2.2011 -2.2011 0.0625 0.0625 0.3451 0.3451 0.3530 0.3530 1.6263 1.6263 1.8243 1.8243 1.8693 1.8693 6.7516 6.7516 6.8054 6.8054 7.5374 7.5374 7.9061 7.9061 k = 0.5417 0.1684 0.2722 ( 17832 PWs) bands (ev): -16.9815 -16.9815 -16.9811 -16.9811 -10.1998 -10.1998 -5.9606 -5.9606 -5.8489 -5.8489 -5.0121 -5.0121 -4.9046 -4.9046 -4.5326 -4.5326 -4.4577 -4.4577 -3.9660 -3.9660 -3.6077 -3.6077 -3.5679 -3.5679 -2.6178 -2.6178 -2.2249 -2.2249 -2.2004 -2.2004 0.0698 0.0698 0.3405 0.3405 0.3510 0.3510 1.6282 1.6282 1.8179 1.8179 1.8645 1.8645 6.7378 6.7378 6.7936 6.7936 7.5341 7.5341 7.8926 7.8926 k = 0.5476 0.1512 0.2819 ( 17834 PWs) bands (ev): -16.9815 -16.9815 -16.9810 -16.9810 -10.2002 -10.2002 -5.9617 -5.9617 -5.8533 -5.8533 -5.0177 -5.0177 -4.9009 -4.9009 -4.5309 -4.5309 -4.4607 -4.4607 -3.9490 -3.9490 -3.6146 -3.6146 -3.5665 -3.5665 -2.6113 -2.6113 -2.2256 -2.2256 -2.1993 -2.1993 0.0780 0.0780 0.3354 0.3354 0.3487 0.3487 1.6304 1.6304 1.8102 1.8102 1.8598 1.8598 6.7210 6.7210 6.7821 6.7821 7.5291 7.5291 7.8617 7.8617 k = 0.5536 0.1340 0.2916 ( 17831 PWs) bands (ev): -16.9816 -16.9816 -16.9809 -16.9809 -10.2006 -10.2006 -5.9632 -5.9632 -5.8578 -5.8578 -5.0240 -5.0240 -4.8968 -4.8968 -4.5296 -4.5296 -4.4628 -4.4628 -3.9317 -3.9317 -3.6219 -3.6219 -3.5645 -3.5645 -2.6046 -2.6046 -2.2263 -2.2263 -2.1978 -2.1978 0.0869 0.0869 0.3298 0.3298 0.3462 0.3462 1.6327 1.6327 1.8013 1.8013 1.8552 1.8552 6.7007 6.7007 6.7716 6.7716 7.5218 7.5218 7.7984 7.7984 k = 0.5595 0.1168 0.3013 ( 17844 PWs) bands (ev): -16.9817 -16.9817 -16.9807 -16.9807 -10.2011 -10.2011 -5.9650 -5.9650 -5.8622 -5.8622 -5.0310 -5.0310 -4.8923 -4.8923 -4.5286 -4.5286 -4.4638 -4.4638 -3.9148 -3.9148 -3.6295 -3.6295 -3.5618 -3.5618 -2.5979 -2.5979 -2.2269 -2.2269 -2.1961 -2.1961 0.0965 0.0965 0.3239 0.3239 0.3434 0.3434 1.6351 1.6351 1.7915 1.7915 1.8507 1.8507 6.6768 6.6768 6.7630 6.7630 7.5120 7.5120 7.7400 7.7400 k = 0.5655 0.0997 0.3110 ( 17842 PWs) bands (ev): -16.9818 -16.9818 -16.9805 -16.9805 -10.2015 -10.2015 -5.9671 -5.9671 -5.8662 -5.8662 -5.0386 -5.0386 -4.8874 -4.8874 -4.5277 -4.5277 -4.4641 -4.4641 -3.8987 -3.8987 -3.6370 -3.6370 -3.5583 -3.5583 -2.5916 -2.5916 -2.2275 -2.2275 -2.1942 -2.1942 0.1065 0.1065 0.3177 0.3177 0.3403 0.3403 1.6374 1.6374 1.7809 1.7809 1.8465 1.8465 6.6495 6.6495 6.7564 6.7564 7.4996 7.4996 7.6876 7.6876 k = 0.5714 0.0825 0.3208 ( 17837 PWs) bands (ev): -16.9819 -16.9819 -16.9803 -16.9803 -10.2020 -10.2020 -5.9697 -5.9697 -5.8698 -5.8698 -5.0466 -5.0466 -4.8821 -4.8821 -4.5267 -4.5267 -4.4637 -4.4637 -3.8841 -3.8841 -3.6442 -3.6442 -3.5539 -3.5539 -2.5857 -2.5857 -2.2278 -2.2278 -2.1922 -2.1922 0.1169 0.1169 0.3114 0.3114 0.3371 0.3371 1.6394 1.6394 1.7702 1.7702 1.8425 1.8425 6.6194 6.6194 6.7522 6.7522 7.4848 7.4848 7.6413 7.6413 k = 0.5774 0.0653 0.3305 ( 17848 PWs) bands (ev): -16.9821 -16.9821 -16.9801 -16.9801 -10.2025 -10.2025 -5.9727 -5.9727 -5.8728 -5.8728 -5.0551 -5.0551 -4.8763 -4.8763 -4.5256 -4.5256 -4.4629 -4.4629 -3.8716 -3.8716 -3.6506 -3.6506 -3.5485 -3.5485 -2.5806 -2.5806 -2.2278 -2.2278 -2.1900 -2.1900 0.1275 0.1275 0.3051 0.3051 0.3337 0.3337 1.6410 1.6410 1.7596 1.7596 1.8388 1.8388 6.5871 6.5871 6.7505 6.7505 7.4680 7.4680 7.6009 7.6009 k = 0.5833 0.0481 0.3402 ( 17841 PWs) bands (ev): -16.9823 -16.9823 -16.9798 -16.9798 -10.2029 -10.2029 -5.9760 -5.9760 -5.8752 -5.8752 -5.0640 -5.0640 -4.8702 -4.8702 -4.5240 -4.5240 -4.4621 -4.4621 -3.8618 -3.8618 -3.6559 -3.6559 -3.5422 -3.5422 -2.5762 -2.5762 -2.2274 -2.2274 -2.1878 -2.1878 0.1382 0.1382 0.2990 0.2990 0.3301 0.3301 1.6418 1.6418 1.7498 1.7498 1.8352 1.8352 6.5531 6.5531 6.7515 6.7515 7.4499 7.4499 7.5661 7.5661 k = 0.5893 0.0309 0.3499 ( 17842 PWs) bands (ev): -16.9825 -16.9825 -16.9795 -16.9795 -10.2034 -10.2034 -5.9797 -5.9797 -5.8769 -5.8769 -5.0731 -5.0731 -4.8635 -4.8635 -4.5221 -4.5221 -4.4614 -4.4614 -3.8552 -3.8552 -3.6597 -3.6597 -3.5349 -3.5349 -2.5728 -2.5728 -2.2266 -2.2266 -2.1856 -2.1856 0.1487 0.1487 0.2931 0.2931 0.3263 0.3263 1.6413 1.6413 1.7414 1.7414 1.8318 1.8318 6.5181 6.5181 6.7554 6.7554 7.4311 7.4311 7.5365 7.5365 k = 0.5952 0.0137 0.3596 ( 17845 PWs) bands (ev): -16.9828 -16.9828 -16.9791 -16.9791 -10.2038 -10.2038 -5.9836 -5.9836 -5.8778 -5.8778 -5.0823 -5.0823 -4.8563 -4.8563 -4.5196 -4.5196 -4.4610 -4.4610 -3.8522 -3.8522 -3.6618 -3.6618 -3.5267 -3.5267 -2.5705 -2.5705 -2.2254 -2.2254 -2.1835 -2.1835 0.1588 0.1588 0.2877 0.2877 0.3224 0.3224 1.6392 1.6392 1.7350 1.7350 1.8287 1.8287 6.4829 6.4829 6.7622 6.7622 7.4122 7.4122 7.5116 7.5116 k = 0.6012-0.0034 0.3694 ( 17851 PWs) bands (ev): -16.9831 -16.9831 -16.9788 -16.9788 -10.2042 -10.2042 -5.9877 -5.9877 -5.8781 -5.8781 -5.0915 -5.0915 -4.8486 -4.8486 -4.5167 -4.5167 -4.4609 -4.4609 -3.8529 -3.8529 -3.6622 -3.6622 -3.5178 -3.5178 -2.5692 -2.5692 -2.2239 -2.2239 -2.1814 -2.1814 0.1683 0.1683 0.2829 0.2829 0.3185 0.3185 1.6352 1.6352 1.7312 1.7312 1.8259 1.8259 6.4480 6.4480 6.7721 6.7721 7.3939 7.3939 7.4912 7.4912 k = 0.6071-0.0206 0.3791 ( 17857 PWs) bands (ev): -16.9835 -16.9835 -16.9784 -16.9784 -10.2045 -10.2045 -5.9918 -5.9918 -5.8777 -5.8777 -5.1005 -5.1005 -4.8403 -4.8403 -4.5134 -4.5134 -4.4611 -4.4611 -3.8572 -3.8572 -3.6611 -3.6611 -3.5084 -3.5084 -2.5691 -2.5691 -2.2220 -2.2220 -2.1794 -2.1794 0.1770 0.1770 0.2790 0.2790 0.3144 0.3144 1.6295 1.6295 1.7298 1.7298 1.8234 1.8234 6.4139 6.4139 6.7851 6.7851 7.3765 7.3765 7.4747 7.4747 k = 0.6131-0.0378 0.3888 ( 17861 PWs) bands (ev): -16.9839 -16.9839 -16.9779 -16.9779 -10.2048 -10.2048 -5.9959 -5.9959 -5.8767 -5.8767 -5.1092 -5.1092 -4.8315 -4.8315 -4.5100 -4.5100 -4.4615 -4.4615 -3.8646 -3.8646 -3.6588 -3.6588 -3.4988 -3.4988 -2.5701 -2.5701 -2.2199 -2.2199 -2.1775 -2.1775 0.1845 0.1845 0.2763 0.2763 0.3103 0.3103 1.6226 1.6226 1.7308 1.7308 1.8212 1.8212 6.3814 6.3814 6.8013 6.8013 7.3602 7.3602 7.4619 7.4619 k = 0.6190-0.0550 0.3985 ( 17845 PWs) bands (ev): -16.9843 -16.9843 -16.9775 -16.9775 -10.2050 -10.2050 -5.9998 -5.9998 -5.8752 -5.8752 -5.1175 -5.1175 -4.8222 -4.8222 -4.5068 -4.5068 -4.4619 -4.4619 -3.8747 -3.8747 -3.6558 -3.6558 -3.4891 -3.4891 -2.5722 -2.5722 -2.2176 -2.2176 -2.1758 -2.1758 0.1906 0.1906 0.2750 0.2750 0.3061 0.3061 1.6150 1.6150 1.7336 1.7336 1.8195 1.8195 6.3508 6.3508 6.8208 6.8208 7.3450 7.3450 7.4524 7.4524 k = 0.6250-0.0722 0.4082 ( 17828 PWs) bands (ev): -16.9848 -16.9848 -16.9770 -16.9770 -10.2052 -10.2052 -6.0035 -6.0035 -5.8731 -5.8731 -5.1252 -5.1252 -4.8124 -4.8124 -4.5041 -4.5041 -4.4619 -4.4619 -3.8869 -3.8869 -3.6526 -3.6526 -3.4799 -3.4799 -2.5753 -2.5753 -2.2153 -2.2153 -2.1742 -2.1742 0.1952 0.1952 0.2751 0.2751 0.3019 0.3019 1.6075 1.6075 1.7377 1.7377 1.8181 1.8181 6.3226 6.3226 6.8434 6.8434 7.3310 7.3310 7.4458 7.4458 k = 0.6250-0.0722 0.4082 ( 17828 PWs) bands (ev): -16.9848 -16.9848 -16.9770 -16.9770 -10.2052 -10.2052 -6.0035 -6.0035 -5.8731 -5.8731 -5.1252 -5.1252 -4.8124 -4.8124 -4.5041 -4.5041 -4.4619 -4.4619 -3.8869 -3.8869 -3.6526 -3.6526 -3.4799 -3.4799 -2.5753 -2.5753 -2.2153 -2.2153 -2.1742 -2.1742 0.1952 0.1952 0.2751 0.2751 0.3019 0.3019 1.6075 1.6075 1.7377 1.7377 1.8181 1.8181 6.3226 6.3226 6.8434 6.8434 7.3310 7.3310 7.4458 7.4458 k = 0.6146-0.0662 0.4253 ( 17845 PWs) bands (ev): -16.9848 -16.9848 -16.9770 -16.9770 -10.2052 -10.2052 -6.0034 -6.0034 -5.8733 -5.8733 -5.1247 -5.1247 -4.8133 -4.8133 -4.5060 -4.5060 -4.4598 -4.4598 -3.8856 -3.8856 -3.6531 -3.6531 -3.4803 -3.4803 -2.5748 -2.5748 -2.2160 -2.2160 -2.1737 -2.1737 0.1957 0.1957 0.2750 0.2750 0.3015 0.3015 1.6079 1.6079 1.7372 1.7372 1.8180 1.8180 6.3243 6.3243 6.8414 6.8414 7.3299 7.3299 7.4425 7.4425 k = 0.6042-0.0601 0.4423 ( 17842 PWs) bands (ev): -16.9847 -16.9847 -16.9771 -16.9771 -10.2052 -10.2052 -6.0032 -6.0032 -5.8739 -5.8739 -5.1232 -5.1232 -4.8163 -4.8163 -4.5105 -4.5105 -4.4545 -4.4545 -3.8818 -3.8818 -3.6547 -3.6547 -3.4816 -3.4816 -2.5733 -2.5733 -2.2182 -2.2182 -2.1723 -2.1723 0.1972 0.1972 0.2746 0.2746 0.3003 0.3003 1.6093 1.6093 1.7356 1.7356 1.8176 1.8176 6.3293 6.3293 6.8354 6.8354 7.3264 7.3264 7.4333 7.4333 k = 0.5938-0.0541 0.4593 ( 17845 PWs) bands (ev): -16.9845 -16.9845 -16.9772 -16.9772 -10.2052 -10.2052 -6.0028 -6.0028 -5.8749 -5.8749 -5.1208 -5.1208 -4.8210 -4.8210 -4.5161 -4.5161 -4.4479 -4.4479 -3.8754 -3.8754 -3.6575 -3.6575 -3.4836 -3.4836 -2.5709 -2.5709 -2.2214 -2.2214 -2.1702 -2.1702 0.1997 0.1997 0.2741 0.2741 0.2984 0.2984 1.6117 1.6117 1.7329 1.7329 1.8170 1.8170 6.3376 6.3376 6.8250 6.8250 7.3205 7.3205 7.4205 7.4205 k = 0.5833-0.0481 0.4763 ( 17856 PWs) bands (ev): -16.9843 -16.9843 -16.9774 -16.9774 -10.2053 -10.2053 -6.0022 -6.0022 -5.8762 -5.8762 -5.1175 -5.1175 -4.8273 -4.8273 -4.5218 -4.5218 -4.4409 -4.4409 -3.8667 -3.8667 -3.6614 -3.6614 -3.4863 -3.4863 -2.5677 -2.5677 -2.2252 -2.2252 -2.1679 -2.1679 0.2031 0.2031 0.2733 0.2733 0.2957 0.2957 1.6149 1.6149 1.7291 1.7291 1.8163 1.8163 6.3492 6.3492 6.8102 6.8102 7.3122 7.3122 7.4069 7.4069 k = 0.5729-0.0421 0.4933 ( 17838 PWs) bands (ev): -16.9841 -16.9841 -16.9776 -16.9776 -10.2054 -10.2054 -6.0016 -6.0016 -5.8777 -5.8777 -5.1136 -5.1136 -4.8348 -4.8348 -4.5268 -4.5268 -4.4342 -4.4342 -3.8560 -3.8560 -3.6665 -3.6665 -3.4894 -3.4894 -2.5640 -2.5640 -2.2293 -2.2293 -2.1656 -2.1656 0.2073 0.2073 0.2724 0.2724 0.2923 0.2923 1.6190 1.6190 1.7243 1.7243 1.8154 1.8154 6.3641 6.3641 6.7906 6.7906 7.3021 7.3021 7.3945 7.3945 k = 0.5625-0.0361 0.5103 ( 17853 PWs) bands (ev): -16.9837 -16.9837 -16.9780 -16.9780 -10.2054 -10.2054 -6.0008 -6.0008 -5.8794 -5.8794 -5.1092 -5.1092 -4.8431 -4.8431 -4.5311 -4.5311 -4.4283 -4.4283 -3.8434 -3.8434 -3.6728 -3.6728 -3.4927 -3.4927 -2.5599 -2.5599 -2.2335 -2.2335 -2.1634 -2.1634 0.2124 0.2124 0.2713 0.2713 0.2883 0.2883 1.6240 1.6240 1.7185 1.7185 1.8145 1.8145 6.3822 6.3822 6.7664 6.7664 7.2914 7.2914 7.3841 7.3841 k = 0.5521-0.0301 0.5273 ( 17849 PWs) bands (ev): -16.9834 -16.9834 -16.9783 -16.9783 -10.2055 -10.2055 -6.0000 -6.0000 -5.8812 -5.8812 -5.1046 -5.1046 -4.8516 -4.8516 -4.5346 -4.5346 -4.4232 -4.4232 -3.8294 -3.8294 -3.6804 -3.6804 -3.4960 -3.4960 -2.5557 -2.5557 -2.2375 -2.2375 -2.1614 -2.1614 0.2180 0.2180 0.2701 0.2701 0.2838 0.2838 1.6297 1.6297 1.7118 1.7118 1.8137 1.8137 6.4035 6.4035 6.7377 6.7377 7.2815 7.2815 7.3758 7.3758 k = 0.5417-0.0241 0.5443 ( 17840 PWs) bands (ev): -16.9830 -16.9830 -16.9787 -16.9787 -10.2056 -10.2056 -5.9993 -5.9993 -5.8830 -5.8830 -5.1000 -5.1000 -4.8599 -4.8599 -4.5372 -4.5372 -4.4192 -4.4192 -3.8144 -3.8144 -3.6893 -3.6893 -3.4991 -3.4991 -2.5517 -2.5517 -2.2411 -2.2411 -2.1598 -2.1598 0.2242 0.2242 0.2688 0.2688 0.2789 0.2789 1.6363 1.6363 1.7043 1.7043 1.8128 1.8128 6.4280 6.4280 6.7053 6.7053 7.2733 7.2733 7.3692 7.3692 k = 0.5312-0.0180 0.5613 ( 17847 PWs) bands (ev): -16.9825 -16.9825 -16.9792 -16.9792 -10.2057 -10.2057 -5.9986 -5.9986 -5.8845 -5.8845 -5.0958 -5.0958 -4.8674 -4.8674 -4.5390 -4.5390 -4.4162 -4.4162 -3.7990 -3.7990 -3.6992 -3.6992 -3.5018 -3.5018 -2.5481 -2.5481 -2.2441 -2.2441 -2.1585 -2.1585 0.2308 0.2308 0.2674 0.2674 0.2738 0.2738 1.6435 1.6435 1.6961 1.6961 1.8121 1.8121 6.4555 6.4555 6.6701 6.6701 7.2675 7.2675 7.3641 7.3641 k = 0.5208-0.0120 0.5784 ( 17853 PWs) bands (ev): -16.9820 -16.9820 -16.9797 -16.9797 -10.2057 -10.2057 -5.9980 -5.9980 -5.8858 -5.8858 -5.0924 -5.0924 -4.8733 -4.8733 -4.5401 -4.5401 -4.4142 -4.4142 -3.7841 -3.7841 -3.7098 -3.7098 -3.5039 -3.5039 -2.5453 -2.5453 -2.2463 -2.2463 -2.1576 -2.1576 0.2373 0.2373 0.2659 0.2659 0.2687 0.2687 1.6514 1.6514 1.6873 1.6873 1.8116 1.8116 6.4861 6.4861 6.6329 6.6329 7.2638 7.2638 7.3604 7.3604 k = 0.5104-0.0060 0.5954 ( 17844 PWs) bands (ev): -16.9814 -16.9814 -16.9802 -16.9802 -10.2058 -10.2058 -5.9976 -5.9976 -5.8867 -5.8867 -5.0901 -5.0901 -4.8772 -4.8772 -4.5407 -4.5407 -4.4131 -4.4131 -3.7714 -3.7714 -3.7196 -3.7196 -3.5052 -3.5052 -2.5435 -2.5435 -2.2477 -2.2477 -2.1570 -2.1570 0.2429 0.2429 0.2640 0.2640 0.2649 0.2649 1.6599 1.6599 1.6782 1.6782 1.8112 1.8112 6.5193 6.5193 6.5951 6.5951 7.2621 7.2621 7.3580 7.3580 k = 0.5000-0.0000 0.6124 ( 17868 PWs) bands (ev): -16.9808 -16.9808 -16.9808 -16.9808 -10.2058 -10.2058 -5.9975 -5.9975 -5.8870 -5.8870 -5.0894 -5.0894 -4.8786 -4.8786 -4.5409 -4.5409 -4.4128 -4.4128 -3.7656 -3.7656 -3.7244 -3.7244 -3.5057 -3.5057 -2.5428 -2.5428 -2.2482 -2.2482 -2.1569 -2.1569 0.2455 0.2455 0.2628 0.2628 0.2635 0.2635 1.6687 1.6687 1.6692 1.6692 1.8111 1.8111 6.5498 6.5498 6.5629 6.5629 7.2616 7.2616 7.3572 7.3572 k = 0.5000-0.0000 0.6124 ( 17868 PWs) bands (ev): -16.9808 -16.9808 -16.9808 -16.9808 -10.2058 -10.2058 -5.9975 -5.9975 -5.8870 -5.8870 -5.0894 -5.0894 -4.8786 -4.8786 -4.5409 -4.5409 -4.4128 -4.4128 -3.7656 -3.7656 -3.7244 -3.7244 -3.5057 -3.5057 -2.5428 -2.5428 -2.2482 -2.2482 -2.1569 -2.1569 0.2455 0.2455 0.2628 0.2628 0.2635 0.2635 1.6687 1.6687 1.6692 1.6692 1.8111 1.8111 6.5498 6.5498 6.5629 6.5629 7.2616 7.2616 7.3572 7.3572 k = 0.5000 0.0120 0.5954 ( 17846 PWs) bands (ev): -16.9808 -16.9808 -16.9808 -16.9808 -10.2058 -10.2058 -5.9972 -5.9972 -5.8869 -5.8869 -5.0890 -5.0890 -4.8786 -4.8786 -4.5409 -4.5409 -4.4132 -4.4132 -3.7669 -3.7669 -3.7231 -3.7231 -3.5063 -3.5063 -2.5431 -2.5431 -2.2481 -2.2481 -2.1572 -2.1572 0.2410 0.2410 0.2635 0.2635 0.2672 0.2672 1.6680 1.6680 1.6705 1.6705 1.8114 1.8114 6.5508 6.5508 6.5642 6.5642 7.2636 7.2636 7.3584 7.3584 k = 0.5000 0.0241 0.5784 ( 17832 PWs) bands (ev): -16.9808 -16.9808 -16.9808 -16.9808 -10.2057 -10.2057 -5.9963 -5.9963 -5.8868 -5.8868 -5.0877 -5.0877 -4.8787 -4.8787 -4.5409 -4.5409 -4.4143 -4.4143 -3.7707 -3.7707 -3.7196 -3.7196 -3.5081 -3.5081 -2.5439 -2.5439 -2.2477 -2.2477 -2.1581 -2.1581 0.2322 0.2322 0.2648 0.2648 0.2746 0.2746 1.6670 1.6670 1.6733 1.6733 1.8122 1.8122 6.5536 6.5536 6.5679 6.5679 7.2695 7.2695 7.3621 7.3621 k = 0.5000 0.0361 0.5613 ( 17830 PWs) bands (ev): -16.9809 -16.9809 -16.9808 -16.9808 -10.2055 -10.2055 -5.9949 -5.9949 -5.8865 -5.8865 -5.0857 -5.0857 -4.8789 -4.8789 -4.5410 -4.5410 -4.4163 -4.4163 -3.7761 -3.7761 -3.7146 -3.7146 -3.5111 -3.5111 -2.5452 -2.5452 -2.2471 -2.2471 -2.1596 -2.1596 0.2221 0.2221 0.2668 0.2668 0.2825 0.2825 1.6657 1.6657 1.6777 1.6777 1.8135 1.8135 6.5584 6.5584 6.5740 6.5740 7.2795 7.2795 7.3681 7.3681 k = 0.5000 0.0481 0.5443 ( 17836 PWs) bands (ev): -16.9809 -16.9809 -16.9809 -16.9809 -10.2053 -10.2053 -5.9929 -5.9929 -5.8861 -5.8861 -5.0829 -5.0829 -4.8792 -4.8792 -4.5409 -4.5409 -4.4189 -4.4189 -3.7829 -3.7829 -3.7087 -3.7087 -3.5150 -3.5150 -2.5470 -2.5470 -2.2463 -2.2463 -2.1616 -2.1616 0.2114 0.2114 0.2696 0.2696 0.2900 0.2900 1.6640 1.6640 1.6836 1.6836 1.8153 1.8153 6.5648 6.5648 6.5824 6.5824 7.2935 7.2935 7.3763 7.3763 k = 0.5000 0.0601 0.5273 ( 17818 PWs) bands (ev): -16.9809 -16.9809 -16.9809 -16.9809 -10.2050 -10.2050 -5.9905 -5.9905 -5.8854 -5.8854 -5.0795 -5.0795 -4.8797 -4.8797 -4.5408 -4.5408 -4.4222 -4.4222 -3.7907 -3.7907 -3.7021 -3.7021 -3.5198 -3.5198 -2.5494 -2.5494 -2.2452 -2.2452 -2.1641 -2.1641 0.2002 0.2002 0.2731 0.2731 0.2972 0.2972 1.6619 1.6619 1.6909 1.6909 1.8176 1.8176 6.5730 6.5730 6.5930 6.5930 7.3119 7.3119 7.3866 7.3866 k = 0.5000 0.0722 0.5103 ( 17828 PWs) bands (ev): -16.9809 -16.9809 -16.9809 -16.9809 -10.2047 -10.2047 -5.9878 -5.9878 -5.8845 -5.8845 -5.0753 -5.0753 -4.8803 -4.8803 -4.5406 -4.5406 -4.4261 -4.4261 -3.7996 -3.7996 -3.6950 -3.6950 -3.5251 -3.5251 -2.5524 -2.5524 -2.2439 -2.2439 -2.1671 -2.1671 0.1888 0.1888 0.2773 0.2773 0.3040 0.3040 1.6595 1.6595 1.6995 1.6995 1.8202 1.8202 6.5827 6.5827 6.6055 6.6055 7.3347 7.3347 7.3987 7.3987 k = 0.5000 0.0842 0.4933 ( 17834 PWs) bands (ev): -16.9810 -16.9810 -16.9809 -16.9809 -10.2043 -10.2043 -5.9848 -5.9848 -5.8833 -5.8833 -5.0706 -5.0706 -4.8812 -4.8812 -4.5402 -4.5402 -4.4305 -4.4305 -3.8096 -3.8096 -3.6876 -3.6876 -3.5308 -3.5308 -2.5560 -2.5560 -2.2425 -2.2425 -2.1703 -2.1703 0.1771 0.1771 0.2820 0.2820 0.3103 0.3103 1.6568 1.6568 1.7093 1.7093 1.8232 1.8232 6.5938 6.5938 6.6197 6.6197 7.3620 7.3620 7.4124 7.4124 k = 0.5000 0.0962 0.4763 ( 17850 PWs) bands (ev): -16.9810 -16.9810 -16.9809 -16.9809 -10.2039 -10.2039 -5.9816 -5.9816 -5.8818 -5.8818 -5.0654 -5.0654 -4.8823 -4.8823 -4.5395 -4.5395 -4.4352 -4.4352 -3.8207 -3.8207 -3.6798 -3.6798 -3.5365 -3.5365 -2.5603 -2.5603 -2.2408 -2.2408 -2.1738 -2.1738 0.1654 0.1654 0.2873 0.2873 0.3161 0.3161 1.6539 1.6539 1.7200 1.7200 1.8264 1.8264 6.6063 6.6063 6.6354 6.6354 7.3941 7.3941 7.4274 7.4274 k = 0.5000 0.1083 0.4593 ( 17846 PWs) bands (ev): -16.9810 -16.9810 -16.9810 -16.9810 -10.2035 -10.2035 -5.9784 -5.9784 -5.8798 -5.8798 -5.0598 -5.0598 -4.8837 -4.8837 -4.5386 -4.5386 -4.4401 -4.4401 -3.8331 -3.8331 -3.6718 -3.6718 -3.5422 -3.5422 -2.5651 -2.5651 -2.2391 -2.2391 -2.1774 -2.1774 0.1536 0.1536 0.2929 0.2929 0.3215 0.3215 1.6510 1.6510 1.7313 1.7313 1.8299 1.8299 6.6199 6.6199 6.6521 6.6521 7.4309 7.4309 7.4432 7.4432 k = 0.5000 0.1203 0.4423 ( 17844 PWs) bands (ev): -16.9811 -16.9811 -16.9810 -16.9810 -10.2030 -10.2030 -5.9752 -5.9752 -5.8774 -5.8774 -5.0539 -5.0539 -4.8854 -4.8854 -4.5374 -4.5374 -4.4450 -4.4450 -3.8467 -3.8467 -3.6636 -3.6636 -3.5475 -3.5475 -2.5704 -2.5704 -2.2372 -2.2372 -2.1810 -2.1810 0.1419 0.1419 0.2988 0.2988 0.3264 0.3264 1.6479 1.6479 1.7432 1.7432 1.8336 1.8336 6.6344 6.6344 6.6696 6.6696 7.4584 7.4584 7.4736 7.4736 k = 0.5000 0.1323 0.4253 ( 17848 PWs) bands (ev): -16.9811 -16.9811 -16.9810 -16.9810 -10.2026 -10.2026 -5.9722 -5.9722 -5.8744 -5.8744 -5.0477 -5.0477 -4.8875 -4.8875 -4.5361 -4.5361 -4.4496 -4.4496 -3.8614 -3.8614 -3.6553 -3.6553 -3.5523 -3.5523 -2.5763 -2.5763 -2.2352 -2.2352 -2.1846 -2.1846 0.1304 0.1304 0.3050 0.3050 0.3310 0.3310 1.6448 1.6448 1.7553 1.7553 1.8374 1.8374 6.6496 6.6496 6.6876 6.6876 7.4742 7.4742 7.5206 7.5206 k = 0.5000 0.1443 0.4082 ( 17872 PWs) bands (ev): -16.9811 -16.9811 -16.9811 -16.9811 -10.2021 -10.2021 -5.9695 -5.9695 -5.8710 -5.8710 -5.0414 -5.0414 -4.8899 -4.8899 -4.5346 -4.5346 -4.4538 -4.4538 -3.8773 -3.8773 -3.6469 -3.6469 -3.5565 -3.5565 -2.5827 -2.5827 -2.2333 -2.2333 -2.1880 -2.1880 0.1191 0.1191 0.3112 0.3112 0.3352 0.3352 1.6417 1.6417 1.7673 1.7673 1.8415 1.8415 6.6653 6.6653 6.7058 6.7058 7.4888 7.4888 7.5729 7.5729 k = 0.5000 0.1564 0.3912 ( 17852 PWs) bands (ev): -16.9812 -16.9812 -16.9811 -16.9811 -10.2016 -10.2016 -5.9671 -5.9671 -5.8671 -5.8671 -5.0351 -5.0351 -4.8925 -4.8925 -4.5332 -4.5332 -4.4572 -4.4572 -3.8941 -3.8941 -3.6386 -3.6386 -3.5601 -3.5601 -2.5894 -2.5894 -2.2314 -2.2314 -2.1911 -2.1911 0.1082 0.1082 0.3175 0.3175 0.3390 0.3390 1.6388 1.6388 1.7789 1.7789 1.8457 1.8457 6.6811 6.6811 6.7239 6.7239 7.5020 7.5020 7.6304 7.6304 k = 0.5000 0.1684 0.3742 ( 17856 PWs) bands (ev): -16.9812 -16.9812 -16.9811 -16.9811 -10.2011 -10.2011 -5.9650 -5.9650 -5.8629 -5.8629 -5.0289 -5.0289 -4.8955 -4.8955 -4.5322 -4.5322 -4.4594 -4.4594 -3.9115 -3.9115 -3.6304 -3.6304 -3.5630 -3.5630 -2.5964 -2.5964 -2.2295 -2.2295 -2.1940 -2.1940 0.0978 0.0978 0.3236 0.3236 0.3424 0.3424 1.6359 1.6359 1.7900 1.7900 1.8500 1.8500 6.6968 6.6968 6.7416 6.7416 7.5133 7.5133 7.6931 7.6931 k = 0.5000 0.1804 0.3572 ( 17860 PWs) bands (ev): -16.9813 -16.9813 -16.9811 -16.9811 -10.2007 -10.2007 -5.9632 -5.9632 -5.8584 -5.8584 -5.0229 -5.0229 -4.8986 -4.8986 -4.5317 -4.5317 -4.4602 -4.4602 -3.9294 -3.9294 -3.6225 -3.6225 -3.5653 -3.5653 -2.6034 -2.6034 -2.2279 -2.2279 -2.1964 -2.1964 0.0879 0.0879 0.3295 0.3295 0.3455 0.3455 1.6332 1.6332 1.8003 1.8003 1.8546 1.8546 6.7120 6.7120 6.7587 6.7587 7.5223 7.5223 7.7608 7.7608 k = 0.5000 0.1925 0.3402 ( 17848 PWs) bands (ev): -16.9813 -16.9813 -16.9812 -16.9812 -10.2002 -10.2002 -5.9618 -5.9618 -5.8538 -5.8538 -5.0172 -5.0172 -4.9018 -4.9018 -4.5320 -4.5320 -4.4595 -4.4595 -3.9472 -3.9472 -3.6150 -3.6150 -3.5669 -3.5669 -2.6104 -2.6104 -2.2265 -2.2265 -2.1984 -2.1984 0.0788 0.0788 0.3351 0.3351 0.3483 0.3483 1.6307 1.6307 1.8094 1.8094 1.8593 1.8593 6.7265 6.7265 6.7749 6.7749 7.5292 7.5292 7.8331 7.8331 k = 0.5000 0.2045 0.3232 ( 17848 PWs) bands (ev): -16.9813 -16.9813 -16.9812 -16.9812 -10.1998 -10.1998 -5.9606 -5.9606 -5.8492 -5.8492 -5.0120 -5.0120 -4.9050 -4.9050 -4.5330 -4.5330 -4.4573 -4.4573 -3.9646 -3.9646 -3.6081 -3.6081 -3.5681 -3.5681 -2.6172 -2.6172 -2.2254 -2.2254 -2.1999 -2.1999 0.0704 0.0704 0.3402 0.3402 0.3507 0.3507 1.6284 1.6284 1.8173 1.8173 1.8642 1.8642 6.7400 6.7400 6.7900 6.7900 7.5341 7.5341 7.8936 7.8936 k = 0.5000 0.2165 0.3062 ( 17846 PWs) bands (ev): -16.9814 -16.9814 -16.9812 -16.9812 -10.1995 -10.1995 -5.9597 -5.9597 -5.8449 -5.8449 -5.0072 -5.0072 -4.9080 -4.9080 -4.5345 -4.5345 -4.4538 -4.4538 -3.9812 -3.9812 -3.6018 -3.6018 -3.5688 -3.5688 -2.6236 -2.6236 -2.2247 -2.2247 -2.2009 -2.2009 0.0629 0.0629 0.3449 0.3449 0.3528 0.3528 1.6264 1.6264 1.8239 1.8239 1.8690 1.8690 6.7521 6.7521 6.8037 6.8037 7.5374 7.5374 7.9066 7.9066 k = 0.5000 0.2285 0.2892 ( 17824 PWs) bands (ev): -16.9814 -16.9814 -16.9812 -16.9812 -10.1991 -10.1991 -5.9590 -5.9590 -5.8409 -5.8409 -5.0031 -5.0031 -4.9108 -4.9108 -4.5364 -4.5364 -4.4497 -4.4497 -3.9965 -3.9965 -3.5964 -3.5964 -3.5690 -3.5690 -2.6294 -2.6294 -2.2242 -2.2242 -2.2015 -2.2015 0.0564 0.0564 0.3490 0.3490 0.3546 0.3546 1.6247 1.6247 1.8292 1.8292 1.8737 1.8737 6.7627 6.7627 6.8157 6.8157 7.5394 7.5394 7.9196 7.9196 k = 0.5000 0.2406 0.2722 ( 17834 PWs) bands (ev): -16.9814 -16.9814 -16.9813 -16.9813 -10.1989 -10.1989 -5.9585 -5.9585 -5.8374 -5.8374 -4.9996 -4.9996 -4.9132 -4.9132 -4.5383 -4.5383 -4.4453 -4.4453 -4.0100 -4.0100 -3.5921 -3.5921 -3.5689 -3.5689 -2.6344 -2.6344 -2.2240 -2.2240 -2.2018 -2.2018 0.0510 0.0510 0.3524 0.3524 0.3561 0.3561 1.6232 1.6232 1.8333 1.8333 1.8780 1.8780 6.7716 6.7716 6.8259 6.8259 7.5406 7.5406 7.9329 7.9329 k = 0.5000 0.2526 0.2552 ( 17822 PWs) bands (ev): -16.9814 -16.9814 -16.9813 -16.9813 -10.1986 -10.1986 -5.9581 -5.9581 -5.8345 -5.8345 -4.9969 -4.9969 -4.9152 -4.9152 -4.5400 -4.5400 -4.4412 -4.4412 -4.0211 -4.0211 -3.5888 -3.5888 -3.5685 -3.5685 -2.6385 -2.6385 -2.2240 -2.2240 -2.2018 -2.2018 0.0467 0.0467 0.3552 0.3552 0.3573 0.3573 1.6220 1.6220 1.8364 1.8364 1.8816 1.8816 6.7787 6.7787 6.8341 6.8341 7.5413 7.5413 7.9453 7.9453 k = 0.5000 0.2646 0.2381 ( 17826 PWs) bands (ev): -16.9815 -16.9815 -16.9813 -16.9813 -10.1985 -10.1985 -5.9579 -5.9579 -5.8324 -5.8324 -4.9950 -4.9950 -4.9166 -4.9166 -4.5413 -4.5413 -4.4379 -4.4379 -4.0295 -4.0295 -3.5865 -3.5865 -3.5679 -3.5679 -2.6415 -2.6415 -2.2240 -2.2240 -2.2018 -2.2018 0.0436 0.0436 0.3572 0.3572 0.3581 0.3581 1.6212 1.6212 1.8384 1.8384 1.8843 1.8843 6.7838 6.7838 6.8400 6.8400 7.5416 7.5416 7.9554 7.9554 k = 0.5000 0.2766 0.2211 ( 17814 PWs) bands (ev): -16.9815 -16.9815 -16.9813 -16.9813 -10.1984 -10.1984 -5.9577 -5.9577 -5.8311 -5.8311 -4.9938 -4.9938 -4.9175 -4.9175 -4.5421 -4.5421 -4.4358 -4.4358 -4.0347 -4.0347 -3.5853 -3.5853 -3.5675 -3.5675 -2.6434 -2.6434 -2.2241 -2.2241 -2.2017 -2.2017 0.0417 0.0417 0.3583 0.3583 0.3587 0.3587 1.6207 1.6207 1.8397 1.8397 1.8860 1.8860 6.7869 6.7869 6.8436 6.8436 7.5418 7.5418 7.9621 7.9621 k = 0.5000 0.2887 0.2041 ( 17784 PWs) bands (ev): -16.9815 -16.9815 -16.9813 -16.9813 -10.1984 -10.1984 -5.9577 -5.9577 -5.8306 -5.8306 -4.9934 -4.9934 -4.9177 -4.9177 -4.5424 -4.5424 -4.4350 -4.4350 -4.0365 -4.0365 -3.5849 -3.5849 -3.5673 -3.5673 -2.6440 -2.6440 -2.2241 -2.2241 -2.2016 -2.2016 0.0410 0.0410 0.3587 0.3587 0.3589 0.3589 1.6205 1.6205 1.8401 1.8401 1.8866 1.8866 6.7879 6.7879 6.8448 6.8448 7.5418 7.5418 7.9644 7.9644 k = 0.5000 0.2887 0.2041 ( 17784 PWs) bands (ev): -16.9815 -16.9815 -16.9813 -16.9813 -10.1984 -10.1984 -5.9577 -5.9577 -5.8306 -5.8306 -4.9934 -4.9934 -4.9177 -4.9177 -4.5424 -4.5424 -4.4350 -4.4350 -4.0365 -4.0365 -3.5849 -3.5849 -3.5673 -3.5673 -2.6440 -2.6440 -2.2241 -2.2241 -2.2016 -2.2016 0.0410 0.0410 0.3587 0.3587 0.3589 0.3589 1.6205 1.6205 1.8401 1.8401 1.8866 1.8866 6.7879 6.7879 6.8448 6.8448 7.5418 7.5418 7.9644 7.9644 k = 0.4940 0.2852 0.2236 ( 17807 PWs) bands (ev): -16.9815 -16.9815 -16.9813 -16.9813 -10.1984 -10.1984 -5.9577 -5.9577 -5.8311 -5.8311 -4.9938 -4.9938 -4.9175 -4.9175 -4.5421 -4.5421 -4.4357 -4.4357 -4.0347 -4.0347 -3.5853 -3.5853 -3.5675 -3.5675 -2.6434 -2.6434 -2.2241 -2.2241 -2.2017 -2.2017 0.0417 0.0417 0.3583 0.3583 0.3587 0.3587 1.6207 1.6207 1.8397 1.8397 1.8860 1.8860 6.7869 6.7869 6.8437 6.8437 7.5418 7.5418 7.9621 7.9621 k = 0.4881 0.2818 0.2430 ( 17815 PWs) bands (ev): -16.9815 -16.9815 -16.9813 -16.9813 -10.1985 -10.1985 -5.9579 -5.9579 -5.8324 -5.8324 -4.9949 -4.9949 -4.9166 -4.9166 -4.5413 -4.5413 -4.4379 -4.4379 -4.0296 -4.0296 -3.5865 -3.5865 -3.5679 -3.5679 -2.6416 -2.6416 -2.2240 -2.2240 -2.2017 -2.2017 0.0435 0.0435 0.3572 0.3572 0.3581 0.3581 1.6212 1.6212 1.8385 1.8385 1.8843 1.8843 6.7839 6.7839 6.8401 6.8401 7.5416 7.5416 7.9556 7.9556 k = 0.4821 0.2784 0.2624 ( 17825 PWs) bands (ev): -16.9814 -16.9814 -16.9813 -16.9813 -10.1986 -10.1986 -5.9581 -5.9581 -5.8344 -5.8344 -4.9969 -4.9969 -4.9152 -4.9152 -4.5400 -4.5400 -4.4411 -4.4411 -4.0214 -4.0214 -3.5887 -3.5887 -3.5684 -3.5684 -2.6386 -2.6386 -2.2240 -2.2240 -2.2018 -2.2018 0.0466 0.0466 0.3552 0.3552 0.3573 0.3573 1.6220 1.6220 1.8364 1.8364 1.8817 1.8817 6.7788 6.7788 6.8343 6.8343 7.5413 7.5413 7.9456 7.9456 k = 0.4762 0.2749 0.2819 ( 17832 PWs) bands (ev): -16.9814 -16.9814 -16.9813 -16.9813 -10.1989 -10.1989 -5.9585 -5.9585 -5.8372 -5.8372 -4.9995 -4.9995 -4.9133 -4.9133 -4.5383 -4.5383 -4.4452 -4.4452 -4.0105 -4.0105 -3.5919 -3.5919 -3.5688 -3.5688 -2.6346 -2.6346 -2.2240 -2.2240 -2.2018 -2.2018 0.0508 0.0508 0.3525 0.3525 0.3562 0.3562 1.6231 1.6231 1.8335 1.8335 1.8781 1.8781 6.7718 6.7718 6.8264 6.8264 7.5406 7.5406 7.9333 7.9333 k = 0.4702 0.2715 0.3013 ( 17846 PWs) bands (ev): -16.9814 -16.9814 -16.9812 -16.9812 -10.1991 -10.1991 -5.9590 -5.9590 -5.8407 -5.8407 -5.0030 -5.0030 -4.9108 -4.9108 -4.5364 -4.5364 -4.4496 -4.4496 -3.9973 -3.9973 -3.5962 -3.5962 -3.5689 -3.5689 -2.6297 -2.6297 -2.2242 -2.2242 -2.2016 -2.2016 0.0561 0.0561 0.3492 0.3492 0.3548 0.3548 1.6246 1.6246 1.8294 1.8294 1.8740 1.8740 6.7628 6.7628 6.8166 6.8166 7.5394 7.5394 7.9198 7.9198 k = 0.4643 0.2681 0.3208 ( 17840 PWs) bands (ev): -16.9814 -16.9814 -16.9812 -16.9812 -10.1994 -10.1994 -5.9597 -5.9597 -5.8446 -5.8446 -5.0072 -5.0072 -4.9079 -4.9079 -4.5344 -4.5344 -4.4539 -4.4539 -3.9823 -3.9823 -3.6015 -3.6015 -3.5687 -3.5687 -2.6240 -2.6240 -2.2245 -2.2245 -2.2011 -2.2011 0.0625 0.0625 0.3451 0.3451 0.3530 0.3530 1.6263 1.6263 1.8243 1.8243 1.8693 1.8693 6.7516 6.7516 6.8054 6.8054 7.5374 7.5374 7.9061 7.9061 k = 0.4583 0.2646 0.3402 ( 17832 PWs) bands (ev): -16.9815 -16.9815 -16.9811 -16.9811 -10.1998 -10.1998 -5.9606 -5.9606 -5.8489 -5.8489 -5.0121 -5.0121 -4.9046 -4.9046 -4.5326 -4.5326 -4.4577 -4.4577 -3.9660 -3.9660 -3.6077 -3.6077 -3.5679 -3.5679 -2.6178 -2.6178 -2.2249 -2.2249 -2.2004 -2.2004 0.0698 0.0698 0.3405 0.3405 0.3510 0.3510 1.6282 1.6282 1.8179 1.8179 1.8645 1.8645 6.7378 6.7378 6.7936 6.7936 7.5341 7.5341 7.8926 7.8926 k = 0.4524 0.2612 0.3596 ( 17834 PWs) bands (ev): -16.9815 -16.9815 -16.9810 -16.9810 -10.2002 -10.2002 -5.9617 -5.9617 -5.8533 -5.8533 -5.0177 -5.0177 -4.9009 -4.9009 -4.5309 -4.5309 -4.4607 -4.4607 -3.9490 -3.9490 -3.6146 -3.6146 -3.5665 -3.5665 -2.6113 -2.6113 -2.2256 -2.2256 -2.1993 -2.1993 0.0780 0.0780 0.3354 0.3354 0.3487 0.3487 1.6304 1.6304 1.8102 1.8102 1.8598 1.8598 6.7210 6.7210 6.7821 6.7821 7.5291 7.5291 7.8617 7.8617 k = 0.4464 0.2577 0.3791 ( 17831 PWs) bands (ev): -16.9816 -16.9816 -16.9809 -16.9809 -10.2006 -10.2006 -5.9632 -5.9632 -5.8578 -5.8578 -5.0240 -5.0240 -4.8968 -4.8968 -4.5296 -4.5296 -4.4628 -4.4628 -3.9317 -3.9317 -3.6219 -3.6219 -3.5645 -3.5645 -2.6046 -2.6046 -2.2263 -2.2263 -2.1978 -2.1978 0.0869 0.0869 0.3298 0.3298 0.3462 0.3462 1.6327 1.6327 1.8013 1.8013 1.8552 1.8552 6.7007 6.7007 6.7716 6.7716 7.5218 7.5218 7.7984 7.7984 k = 0.4405 0.2543 0.3985 ( 17844 PWs) bands (ev): -16.9817 -16.9817 -16.9807 -16.9807 -10.2011 -10.2011 -5.9650 -5.9650 -5.8622 -5.8622 -5.0310 -5.0310 -4.8923 -4.8923 -4.5286 -4.5286 -4.4638 -4.4638 -3.9148 -3.9148 -3.6295 -3.6295 -3.5618 -3.5618 -2.5979 -2.5979 -2.2269 -2.2269 -2.1961 -2.1961 0.0965 0.0965 0.3239 0.3239 0.3434 0.3434 1.6351 1.6351 1.7915 1.7915 1.8507 1.8507 6.6768 6.6768 6.7630 6.7630 7.5120 7.5120 7.7400 7.7400 k = 0.4345 0.2509 0.4180 ( 17842 PWs) bands (ev): -16.9818 -16.9818 -16.9805 -16.9805 -10.2015 -10.2015 -5.9671 -5.9671 -5.8662 -5.8662 -5.0386 -5.0386 -4.8874 -4.8874 -4.5277 -4.5277 -4.4641 -4.4641 -3.8987 -3.8987 -3.6370 -3.6370 -3.5583 -3.5583 -2.5916 -2.5916 -2.2275 -2.2275 -2.1942 -2.1942 0.1065 0.1065 0.3177 0.3177 0.3403 0.3403 1.6374 1.6374 1.7809 1.7809 1.8465 1.8465 6.6495 6.6495 6.7564 6.7564 7.4996 7.4996 7.6876 7.6876 k = 0.4286 0.2474 0.4374 ( 17837 PWs) bands (ev): -16.9819 -16.9819 -16.9803 -16.9803 -10.2020 -10.2020 -5.9697 -5.9697 -5.8698 -5.8698 -5.0466 -5.0466 -4.8821 -4.8821 -4.5267 -4.5267 -4.4637 -4.4637 -3.8841 -3.8841 -3.6442 -3.6442 -3.5539 -3.5539 -2.5857 -2.5857 -2.2278 -2.2278 -2.1922 -2.1922 0.1169 0.1169 0.3114 0.3114 0.3371 0.3371 1.6394 1.6394 1.7702 1.7702 1.8425 1.8425 6.6194 6.6194 6.7522 6.7522 7.4848 7.4848 7.6413 7.6413 k = 0.4226 0.2440 0.4568 ( 17848 PWs) bands (ev): -16.9821 -16.9821 -16.9801 -16.9801 -10.2025 -10.2025 -5.9727 -5.9727 -5.8728 -5.8728 -5.0551 -5.0551 -4.8763 -4.8763 -4.5256 -4.5256 -4.4629 -4.4629 -3.8716 -3.8716 -3.6506 -3.6506 -3.5485 -3.5485 -2.5806 -2.5806 -2.2278 -2.2278 -2.1900 -2.1900 0.1275 0.1275 0.3051 0.3051 0.3337 0.3337 1.6410 1.6410 1.7596 1.7596 1.8388 1.8388 6.5871 6.5871 6.7505 6.7505 7.4680 7.4680 7.6009 7.6009 k = 0.4167 0.2406 0.4763 ( 17841 PWs) bands (ev): -16.9823 -16.9823 -16.9798 -16.9798 -10.2029 -10.2029 -5.9760 -5.9760 -5.8752 -5.8752 -5.0640 -5.0640 -4.8702 -4.8702 -4.5240 -4.5240 -4.4621 -4.4621 -3.8618 -3.8618 -3.6559 -3.6559 -3.5422 -3.5422 -2.5762 -2.5762 -2.2274 -2.2274 -2.1878 -2.1878 0.1382 0.1382 0.2990 0.2990 0.3301 0.3301 1.6418 1.6418 1.7498 1.7498 1.8352 1.8352 6.5531 6.5531 6.7515 6.7515 7.4499 7.4499 7.5661 7.5661 k = 0.4107 0.2371 0.4957 ( 17842 PWs) bands (ev): -16.9825 -16.9825 -16.9795 -16.9795 -10.2034 -10.2034 -5.9797 -5.9797 -5.8769 -5.8769 -5.0731 -5.0731 -4.8635 -4.8635 -4.5221 -4.5221 -4.4614 -4.4614 -3.8552 -3.8552 -3.6597 -3.6597 -3.5349 -3.5349 -2.5728 -2.5728 -2.2266 -2.2266 -2.1856 -2.1856 0.1487 0.1487 0.2931 0.2931 0.3263 0.3263 1.6413 1.6413 1.7414 1.7414 1.8318 1.8318 6.5181 6.5181 6.7554 6.7554 7.4311 7.4311 7.5365 7.5365 k = 0.4048 0.2337 0.5152 ( 17845 PWs) bands (ev): -16.9828 -16.9828 -16.9791 -16.9791 -10.2038 -10.2038 -5.9836 -5.9836 -5.8778 -5.8778 -5.0823 -5.0823 -4.8563 -4.8563 -4.5196 -4.5196 -4.4610 -4.4610 -3.8522 -3.8522 -3.6618 -3.6618 -3.5267 -3.5267 -2.5705 -2.5705 -2.2254 -2.2254 -2.1835 -2.1835 0.1588 0.1588 0.2877 0.2877 0.3224 0.3224 1.6392 1.6392 1.7350 1.7350 1.8287 1.8287 6.4829 6.4829 6.7622 6.7622 7.4122 7.4122 7.5117 7.5117 k = 0.3988 0.2303 0.5346 ( 17851 PWs) bands (ev): -16.9831 -16.9831 -16.9788 -16.9788 -10.2042 -10.2042 -5.9877 -5.9877 -5.8781 -5.8781 -5.0915 -5.0915 -4.8486 -4.8486 -4.5167 -4.5167 -4.4608 -4.4608 -3.8529 -3.8529 -3.6622 -3.6622 -3.5178 -3.5178 -2.5692 -2.5692 -2.2239 -2.2239 -2.1814 -2.1814 0.1683 0.1683 0.2829 0.2829 0.3185 0.3185 1.6352 1.6352 1.7312 1.7312 1.8259 1.8259 6.4480 6.4480 6.7721 6.7721 7.3939 7.3939 7.4912 7.4912 k = 0.3929 0.2268 0.5541 ( 17857 PWs) bands (ev): -16.9835 -16.9835 -16.9784 -16.9784 -10.2045 -10.2045 -5.9918 -5.9918 -5.8777 -5.8777 -5.1005 -5.1005 -4.8403 -4.8403 -4.5134 -4.5134 -4.4611 -4.4611 -3.8572 -3.8572 -3.6611 -3.6611 -3.5084 -3.5084 -2.5691 -2.5691 -2.2220 -2.2220 -2.1794 -2.1794 0.1770 0.1770 0.2790 0.2790 0.3144 0.3144 1.6295 1.6295 1.7298 1.7298 1.8234 1.8234 6.4139 6.4139 6.7851 6.7851 7.3765 7.3765 7.4748 7.4748 k = 0.3869 0.2234 0.5735 ( 17861 PWs) bands (ev): -16.9839 -16.9839 -16.9779 -16.9779 -10.2048 -10.2048 -5.9959 -5.9959 -5.8767 -5.8767 -5.1092 -5.1092 -4.8315 -4.8315 -4.5100 -4.5100 -4.4615 -4.4615 -3.8646 -3.8646 -3.6588 -3.6588 -3.4988 -3.4988 -2.5701 -2.5701 -2.2199 -2.2199 -2.1775 -2.1775 0.1845 0.1845 0.2763 0.2763 0.3103 0.3103 1.6226 1.6226 1.7308 1.7308 1.8212 1.8212 6.3814 6.3814 6.8013 6.8013 7.3602 7.3602 7.4619 7.4619 k = 0.3810 0.2199 0.5929 ( 17845 PWs) bands (ev): -16.9843 -16.9843 -16.9775 -16.9775 -10.2050 -10.2050 -5.9998 -5.9998 -5.8752 -5.8752 -5.1175 -5.1175 -4.8222 -4.8222 -4.5068 -4.5068 -4.4619 -4.4619 -3.8747 -3.8747 -3.6558 -3.6558 -3.4891 -3.4891 -2.5722 -2.5722 -2.2176 -2.2176 -2.1758 -2.1758 0.1906 0.1906 0.2750 0.2750 0.3061 0.3061 1.6150 1.6150 1.7336 1.7336 1.8195 1.8195 6.3508 6.3508 6.8208 6.8208 7.3450 7.3450 7.4524 7.4524 k = 0.3750 0.2165 0.6124 ( 17828 PWs) bands (ev): -16.9848 -16.9848 -16.9770 -16.9770 -10.2052 -10.2052 -6.0035 -6.0035 -5.8731 -5.8731 -5.1252 -5.1252 -4.8124 -4.8124 -4.5041 -4.5041 -4.4619 -4.4619 -3.8869 -3.8869 -3.6526 -3.6526 -3.4799 -3.4799 -2.5753 -2.5753 -2.2153 -2.2153 -2.1742 -2.1742 0.1952 0.1952 0.2751 0.2751 0.3019 0.3019 1.6075 1.6075 1.7377 1.7377 1.8181 1.8181 6.3226 6.3226 6.8434 6.8434 7.3310 7.3310 7.4458 7.4458 k = 0.6250-0.0722 0.4082 ( 17828 PWs) bands (ev): -16.9848 -16.9848 -16.9770 -16.9770 -10.2052 -10.2052 -6.0035 -6.0035 -5.8731 -5.8731 -5.1252 -5.1252 -4.8124 -4.8124 -4.5041 -4.5041 -4.4619 -4.4619 -3.8869 -3.8869 -3.6526 -3.6526 -3.4799 -3.4799 -2.5753 -2.5753 -2.2153 -2.2153 -2.1742 -2.1742 0.1952 0.1952 0.2751 0.2751 0.3019 0.3019 1.6075 1.6075 1.7377 1.7377 1.8181 1.8181 6.3226 6.3226 6.8434 6.8434 7.3310 7.3310 7.4458 7.4458 k = 0.6146-0.0902 0.4082 ( 17846 PWs) bands (ev): -16.9856 -16.9856 -16.9761 -16.9761 -10.2053 -10.2053 -6.0096 -6.0096 -5.8689 -5.8689 -5.1379 -5.1379 -4.7941 -4.7941 -4.5022 -4.5022 -4.4590 -4.4590 -3.9115 -3.9115 -3.6464 -3.6464 -3.4644 -3.4644 -2.5822 -2.5822 -2.2112 -2.2112 -2.1716 -2.1716 0.2018 0.2018 0.2766 0.2766 0.2947 0.2947 1.5949 1.5949 1.7461 1.7461 1.8163 1.8163 6.2772 6.2772 6.8873 6.8873 7.3080 7.3080 7.4371 7.4371 k = 0.6042-0.1083 0.4082 ( 17858 PWs) bands (ev): -16.9864 -16.9864 -16.9753 -16.9753 -10.2055 -10.2055 -6.0155 -6.0155 -5.8646 -5.8646 -5.1500 -5.1500 -4.7749 -4.7749 -4.5035 -4.5035 -4.4525 -4.4525 -3.9385 -3.9385 -3.6398 -3.6398 -3.4496 -3.4496 -2.5900 -2.5900 -2.2070 -2.2070 -2.1690 -2.1690 0.2083 0.2083 0.2781 0.2781 0.2875 0.2875 1.5831 1.5831 1.7543 1.7543 1.8149 1.8149 6.2353 6.2353 6.9338 6.9338 7.2865 7.2865 7.4289 7.4289 k = 0.5938-0.1263 0.4082 ( 17854 PWs) bands (ev): -16.9871 -16.9871 -16.9746 -16.9746 -10.2056 -10.2056 -6.0210 -6.0210 -5.8601 -5.8601 -5.1616 -5.1616 -4.7552 -4.7552 -4.5068 -4.5068 -4.4432 -4.4432 -3.9673 -3.9673 -3.6329 -3.6329 -3.4356 -3.4356 -2.5984 -2.5984 -2.2028 -2.2028 -2.1665 -2.1665 0.2145 0.2145 0.2794 0.2794 0.2808 0.2808 1.5721 1.5721 1.7622 1.7622 1.8138 1.8138 6.1969 6.1969 6.9823 6.9823 7.2670 7.2670 7.4213 7.4213 k = 0.5833-0.1443 0.4082 ( 17838 PWs) bands (ev): -16.9878 -16.9878 -16.9739 -16.9739 -10.2057 -10.2057 -6.0261 -6.0261 -5.8557 -5.8557 -5.1723 -5.1723 -4.7353 -4.7353 -4.5112 -4.5112 -4.4320 -4.4320 -3.9976 -3.9976 -3.6262 -3.6262 -3.4225 -3.4225 -2.6070 -2.6070 -2.1988 -2.1988 -2.1641 -2.1641 0.2204 0.2204 0.2739 0.2739 0.2812 0.2812 1.5620 1.5620 1.7696 1.7696 1.8131 1.8131 6.1622 6.1622 7.0316 7.0316 7.2503 7.2503 7.4144 7.4144 k = 0.5729-0.1624 0.4082 ( 17836 PWs) bands (ev): -16.9883 -16.9883 -16.9733 -16.9733 -10.2058 -10.2058 -6.0307 -6.0307 -5.8515 -5.8515 -5.1820 -5.1820 -4.7157 -4.7157 -4.5161 -4.5161 -4.4192 -4.4192 -4.0287 -4.0287 -3.6199 -3.6199 -3.4103 -3.4103 -2.6156 -2.6156 -2.1951 -2.1951 -2.1619 -2.1619 0.2259 0.2259 0.2678 0.2678 0.2826 0.2826 1.5529 1.5529 1.7763 1.7763 1.8129 1.8129 6.1313 6.1313 7.0797 7.0797 7.2381 7.2381 7.4082 7.4082 k = 0.5625-0.1804 0.4082 ( 17840 PWs) bands (ev): -16.9888 -16.9888 -16.9728 -16.9728 -10.2058 -10.2058 -6.0348 -6.0348 -5.8475 -5.8475 -5.1908 -5.1908 -4.6968 -4.6968 -4.5213 -4.5213 -4.4049 -4.4049 -4.0602 -4.0602 -3.6141 -3.6141 -3.3994 -3.3994 -2.6238 -2.6238 -2.1917 -2.1917 -2.1598 -2.1598 0.2308 0.2308 0.2623 0.2623 0.2838 0.2838 1.5449 1.5449 1.7820 1.7820 1.8131 1.8131 6.1043 6.1043 7.1214 7.1214 7.2346 7.2346 7.4029 7.4029 k = 0.5521-0.1985 0.4082 ( 17840 PWs) bands (ev): -16.9893 -16.9893 -16.9723 -16.9723 -10.2058 -10.2058 -6.0383 -6.0383 -5.8440 -5.8440 -5.1984 -5.1984 -4.6791 -4.6791 -4.5265 -4.5265 -4.3892 -4.3892 -4.0915 -4.0915 -3.6089 -3.6089 -3.3898 -3.3898 -2.6313 -2.6313 -2.1888 -2.1888 -2.1580 -2.1580 0.2351 0.2351 0.2574 0.2574 0.2850 0.2850 1.5379 1.5379 1.7865 1.7865 1.8137 1.8137 6.0813 6.0813 7.1471 7.1471 7.2483 7.2483 7.3983 7.3983 k = 0.5417-0.2165 0.4082 ( 17840 PWs) bands (ev): -16.9896 -16.9896 -16.9720 -16.9720 -10.2058 -10.2058 -6.0412 -6.0412 -5.8410 -5.8410 -5.2048 -5.2048 -4.6633 -4.6633 -4.5316 -4.5316 -4.3723 -4.3723 -4.1221 -4.1221 -3.6046 -3.6046 -3.3817 -3.3817 -2.6379 -2.6379 -2.1863 -2.1863 -2.1565 -2.1565 0.2387 0.2387 0.2534 0.2534 0.2859 0.2859 1.5322 1.5322 1.7899 1.7899 1.8147 1.8147 6.0624 6.0624 7.1542 7.1542 7.2803 7.2803 7.3948 7.3948 k = 0.5312-0.2345 0.4082 ( 17834 PWs) bands (ev): -16.9899 -16.9899 -16.9717 -16.9717 -10.2059 -10.2059 -6.0435 -6.0435 -5.8386 -5.8386 -5.2098 -5.2098 -4.6497 -4.6497 -4.5363 -4.5363 -4.3545 -4.3545 -4.1509 -4.1509 -3.6011 -3.6011 -3.3752 -3.3752 -2.6433 -2.6433 -2.1843 -2.1843 -2.1553 -2.1553 0.2415 0.2415 0.2502 0.2502 0.2867 0.2867 1.5277 1.5277 1.7923 1.7923 1.8159 1.8159 6.0476 6.0476 7.1530 7.1530 7.3178 7.3178 7.3925 7.3925 k = 0.5208-0.2526 0.4082 ( 17812 PWs) bands (ev): -16.9901 -16.9901 -16.9715 -16.9715 -10.2059 -10.2059 -6.0452 -6.0452 -5.8368 -5.8368 -5.2135 -5.2135 -4.6392 -4.6392 -4.5404 -4.5404 -4.3371 -4.3371 -4.1765 -4.1765 -3.5986 -3.5986 -3.3705 -3.3705 -2.6474 -2.6474 -2.1829 -2.1829 -2.1544 -2.1544 0.2434 0.2434 0.2481 0.2481 0.2873 0.2873 1.5245 1.5245 1.7937 1.7937 1.8171 1.8171 6.0370 6.0370 7.1500 7.1500 7.3500 7.3500 7.3921 7.3921 k = 0.5104-0.2706 0.4082 ( 17824 PWs) bands (ev): -16.9902 -16.9902 -16.9714 -16.9714 -10.2059 -10.2059 -6.0462 -6.0462 -5.8357 -5.8357 -5.2157 -5.2157 -4.6324 -4.6324 -4.5432 -4.5432 -4.3228 -4.3228 -4.1958 -4.1958 -3.5971 -3.5971 -3.3676 -3.3676 -2.6499 -2.6499 -2.1820 -2.1820 -2.1538 -2.1538 0.2441 0.2441 0.2472 0.2472 0.2877 0.2877 1.5225 1.5225 1.7945 1.7945 1.8178 1.8178 6.0307 6.0307 7.1477 7.1477 7.3689 7.3689 7.3953 7.3953 k = 0.5000-0.2887 0.4082 ( 17798 PWs) bands (ev): -16.9903 -16.9903 -16.9713 -16.9713 -10.2059 -10.2059 -6.0465 -6.0465 -5.8353 -5.8353 -5.2164 -5.2164 -4.6300 -4.6300 -4.5442 -4.5442 -4.3169 -4.3169 -4.2034 -4.2034 -3.5966 -3.5966 -3.3666 -3.3666 -2.6507 -2.6507 -2.1817 -2.1817 -2.1537 -2.1537 0.2441 0.2441 0.2471 0.2471 0.2878 0.2878 1.5219 1.5219 1.7948 1.7948 1.8181 1.8181 6.0285 6.0285 7.1469 7.1469 7.3737 7.3737 7.3984 7.3984 Writing output data file CsxBHx3.save init_run : 0.62s CPU 0.77s WALL ( 1 calls) electrons : 370.94s CPU 374.82s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.04s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 370.94s CPU 374.81s 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 : 0.19s CPU 0.20s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.14s WALL ( 226 calls) cegterg : 331.24s CPU 334.38s WALL ( 435 calls) Called by sum_band: Called by *egterg: h_psi : 259.11s CPU 262.39s WALL ( 6849 calls) s_psi : 5.68s CPU 5.54s WALL ( 6849 calls) g_psi : 0.40s CPU 0.38s WALL ( 6188 calls) cdiaghg : 68.40s CPU 68.21s WALL ( 6414 calls) cegterg:over : 11.37s CPU 11.54s WALL ( 6188 calls) cegterg:upda : 9.73s CPU 9.97s WALL ( 6188 calls) cegterg:last : 5.64s CPU 5.71s WALL ( 1092 calls) cdiaghg:chol : 2.98s CPU 3.02s WALL ( 6414 calls) cdiaghg:inve : 1.39s CPU 1.47s WALL ( 6414 calls) cdiaghg:para : 3.70s CPU 3.76s WALL ( 12828 calls) Called by h_psi: h_psi:vloc : 236.17s CPU 239.51s WALL ( 6849 calls) h_psi:vnl : 22.53s CPU 22.50s WALL ( 6849 calls) add_vuspsi : 12.45s CPU 12.35s WALL ( 6849 calls) General routines calbec : 10.06s CPU 10.13s WALL ( 6849 calls) fft : 0.02s CPU 0.02s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 226.72s CPU 230.06s WALL ( 628548 calls) interpolate : 0.01s CPU 0.01s WALL ( 4 calls) davcio : 0.25s CPU 0.29s WALL ( 452 calls) Parallel routines fft_scatter : 100.51s CPU 101.17s WALL ( 628571 calls) PWSCF : 6m47.40s CPU 7m 7.69s WALL This run was terminated on: 21:25:43 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=