Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:11: 0 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./Cs2PtC2.save/ file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 94 69 19 4093 2592 381 Max 96 70 20 4096 2610 385 Sum 3403 2515 691 147371 93651 13775 bravais-lattice index = 14 lattice parameter (alat) = 10.6393 a.u. unit-cell volume = 968.7489 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 433.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.639346 celldm(2)= 1.000000 celldm(3)= 0.928829 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 0.928829 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.076624 ) PseudoPot. # 1 for Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients 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 Pt 10.00 195.08400 Pt( 1.00) C 4.00 12.01070 C( 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 ) ( 0 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) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 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) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 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) = ( -1 -1 0 ) ( 0 1 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) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -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 ) ( 0 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) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 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) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -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) = ( 1 1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 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= 282 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035461 k( 2) = ( 0.0151515 0.0087477 -0.0000000), wk = 0.0035461 k( 3) = ( 0.0303030 0.0174955 -0.0000000), wk = 0.0035461 k( 4) = ( 0.0454546 0.0262432 -0.0000000), wk = 0.0035461 k( 5) = ( 0.0606061 0.0349909 -0.0000000), wk = 0.0035461 k( 6) = ( 0.0757576 0.0437387 -0.0000000), wk = 0.0035461 k( 7) = ( 0.0909091 0.0524864 -0.0000000), wk = 0.0035461 k( 8) = ( 0.1060606 0.0612341 -0.0000000), wk = 0.0035461 k( 9) = ( 0.1212121 0.0699819 -0.0000000), wk = 0.0035461 k( 10) = ( 0.1363636 0.0787296 -0.0000000), wk = 0.0035461 k( 11) = ( 0.1515151 0.0874773 -0.0000000), wk = 0.0035461 k( 12) = ( 0.1666667 0.0962250 -0.0000000), wk = 0.0035461 k( 13) = ( 0.1818182 0.1049728 -0.0000000), wk = 0.0035461 k( 14) = ( 0.1969697 0.1137205 -0.0000000), wk = 0.0035461 k( 15) = ( 0.2121212 0.1224682 -0.0000000), wk = 0.0035461 k( 16) = ( 0.2272727 0.1312160 -0.0000000), wk = 0.0035461 k( 17) = ( 0.2424242 0.1399637 -0.0000000), wk = 0.0035461 k( 18) = ( 0.2575758 0.1487114 -0.0000000), wk = 0.0035461 k( 19) = ( 0.2727273 0.1574592 -0.0000000), wk = 0.0035461 k( 20) = ( 0.2878788 0.1662069 -0.0000000), wk = 0.0035461 k( 21) = ( 0.3030303 0.1749546 -0.0000000), wk = 0.0035461 k( 22) = ( 0.3181818 0.1837024 -0.0000000), wk = 0.0035461 k( 23) = ( 0.3333333 0.1924501 -0.0000000), wk = 0.0035461 k( 24) = ( 0.3484849 0.2011978 -0.0000000), wk = 0.0035461 k( 25) = ( 0.3636364 0.2099456 -0.0000000), wk = 0.0035461 k( 26) = ( 0.3787879 0.2186933 -0.0000000), wk = 0.0035461 k( 27) = ( 0.3939394 0.2274410 -0.0000000), wk = 0.0035461 k( 28) = ( 0.4090909 0.2361887 -0.0000000), wk = 0.0035461 k( 29) = ( 0.4242424 0.2449365 -0.0000000), wk = 0.0035461 k( 30) = ( 0.4393939 0.2536842 -0.0000000), wk = 0.0035461 k( 31) = ( 0.4545455 0.2624319 -0.0000000), wk = 0.0035461 k( 32) = ( 0.4696970 0.2711797 -0.0000000), wk = 0.0035461 k( 33) = ( 0.4848485 0.2799274 -0.0000000), wk = 0.0035461 k( 34) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0035461 k( 35) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0035461 k( 36) = ( 0.4912281 0.3038686 -0.0000000), wk = 0.0035461 k( 37) = ( 0.4824561 0.3190620 -0.0000000), wk = 0.0035461 k( 38) = ( 0.4736842 0.3342554 -0.0000000), wk = 0.0035461 k( 39) = ( 0.4649123 0.3494488 -0.0000000), wk = 0.0035461 k( 40) = ( 0.4561404 0.3646423 -0.0000000), wk = 0.0035461 k( 41) = ( 0.4473684 0.3798357 -0.0000000), wk = 0.0035461 k( 42) = ( 0.4385965 0.3950291 -0.0000000), wk = 0.0035461 k( 43) = ( 0.4298246 0.4102226 -0.0000000), wk = 0.0035461 k( 44) = ( 0.4210526 0.4254160 -0.0000000), wk = 0.0035461 k( 45) = ( 0.4122807 0.4406094 -0.0000000), wk = 0.0035461 k( 46) = ( 0.4035088 0.4558028 -0.0000000), wk = 0.0035461 k( 47) = ( 0.3947368 0.4709963 -0.0000000), wk = 0.0035461 k( 48) = ( 0.3859649 0.4861897 -0.0000000), wk = 0.0035461 k( 49) = ( 0.3771930 0.5013831 -0.0000000), wk = 0.0035461 k( 50) = ( 0.3684211 0.5165765 -0.0000000), wk = 0.0035461 k( 51) = ( 0.3596491 0.5317700 -0.0000000), wk = 0.0035461 k( 52) = ( 0.3508772 0.5469634 -0.0000000), wk = 0.0035461 k( 53) = ( 0.3421053 0.5621568 -0.0000000), wk = 0.0035461 k( 54) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0035461 k( 55) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0035461 k( 56) = ( 0.3245614 0.5621568 -0.0000000), wk = 0.0035461 k( 57) = ( 0.3157895 0.5469634 -0.0000000), wk = 0.0035461 k( 58) = ( 0.3070175 0.5317700 -0.0000000), wk = 0.0035461 k( 59) = ( 0.2982456 0.5165765 -0.0000000), wk = 0.0035461 k( 60) = ( 0.2894737 0.5013831 -0.0000000), wk = 0.0035461 k( 61) = ( 0.2807018 0.4861897 -0.0000000), wk = 0.0035461 k( 62) = ( 0.2719298 0.4709963 -0.0000000), wk = 0.0035461 k( 63) = ( 0.2631579 0.4558028 -0.0000000), wk = 0.0035461 k( 64) = ( 0.2543860 0.4406094 -0.0000000), wk = 0.0035461 k( 65) = ( 0.2456140 0.4254160 -0.0000000), wk = 0.0035461 k( 66) = ( 0.2368421 0.4102226 -0.0000000), wk = 0.0035461 k( 67) = ( 0.2280702 0.3950291 -0.0000000), wk = 0.0035461 k( 68) = ( 0.2192983 0.3798357 -0.0000000), wk = 0.0035461 k( 69) = ( 0.2105263 0.3646423 -0.0000000), wk = 0.0035461 k( 70) = ( 0.2017544 0.3494489 -0.0000000), wk = 0.0035461 k( 71) = ( 0.1929825 0.3342554 -0.0000000), wk = 0.0035461 k( 72) = ( 0.1842105 0.3190620 -0.0000000), wk = 0.0035461 k( 73) = ( 0.1754386 0.3038686 -0.0000000), wk = 0.0035461 k( 74) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0035461 k( 75) = ( 0.1578947 0.2734817 -0.0000000), wk = 0.0035461 k( 76) = ( 0.1491228 0.2582883 -0.0000000), wk = 0.0035461 k( 77) = ( 0.1403509 0.2430949 -0.0000000), wk = 0.0035461 k( 78) = ( 0.1315790 0.2279014 -0.0000000), wk = 0.0035461 k( 79) = ( 0.1228070 0.2127080 -0.0000000), wk = 0.0035461 k( 80) = ( 0.1140351 0.1975146 -0.0000000), wk = 0.0035461 k( 81) = ( 0.1052632 0.1823211 -0.0000000), wk = 0.0035461 k( 82) = ( 0.0964912 0.1671277 -0.0000000), wk = 0.0035461 k( 83) = ( 0.0877193 0.1519343 -0.0000000), wk = 0.0035461 k( 84) = ( 0.0789474 0.1367409 -0.0000000), wk = 0.0035461 k( 85) = ( 0.0701754 0.1215474 -0.0000000), wk = 0.0035461 k( 86) = ( 0.0614035 0.1063540 -0.0000000), wk = 0.0035461 k( 87) = ( 0.0526316 0.0911606 -0.0000000), wk = 0.0035461 k( 88) = ( 0.0438597 0.0759671 -0.0000000), wk = 0.0035461 k( 89) = ( 0.0350877 0.0607737 -0.0000000), wk = 0.0035461 k( 90) = ( 0.0263158 0.0455803 -0.0000000), wk = 0.0035461 k( 91) = ( 0.0175439 0.0303869 -0.0000000), wk = 0.0035461 k( 92) = ( 0.0087719 0.0151934 -0.0000000), wk = 0.0035461 k( 93) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035461 k( 94) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035461 k( 95) = ( 0.0000000 0.0000000 0.0173649), wk = 0.0035461 k( 96) = ( 0.0000000 0.0000000 0.0347298), wk = 0.0035461 k( 97) = ( 0.0000000 0.0000000 0.0520947), wk = 0.0035461 k( 98) = ( 0.0000000 0.0000000 0.0694596), wk = 0.0035461 k( 99) = ( 0.0000000 0.0000000 0.0868246), wk = 0.0035461 k( 100) = ( 0.0000000 0.0000000 0.1041895), wk = 0.0035461 k( 101) = ( 0.0000000 0.0000000 0.1215544), wk = 0.0035461 k( 102) = ( 0.0000000 0.0000000 0.1389193), wk = 0.0035461 k( 103) = ( 0.0000000 0.0000000 0.1562842), wk = 0.0035461 k( 104) = ( 0.0000000 0.0000000 0.1736491), wk = 0.0035461 k( 105) = ( 0.0000000 0.0000000 0.1910140), wk = 0.0035461 k( 106) = ( 0.0000000 0.0000000 0.2083789), wk = 0.0035461 k( 107) = ( 0.0000000 0.0000000 0.2257438), wk = 0.0035461 k( 108) = ( 0.0000000 0.0000000 0.2431087), wk = 0.0035461 k( 109) = ( 0.0000000 0.0000000 0.2604737), wk = 0.0035461 k( 110) = ( 0.0000000 0.0000000 0.2778386), wk = 0.0035461 k( 111) = ( 0.0000000 0.0000000 0.2952035), wk = 0.0035461 k( 112) = ( 0.0000000 0.0000000 0.3125684), wk = 0.0035461 k( 113) = ( 0.0000000 0.0000000 0.3299333), wk = 0.0035461 k( 114) = ( 0.0000000 0.0000000 0.3472982), wk = 0.0035461 k( 115) = ( 0.0000000 0.0000000 0.3646631), wk = 0.0035461 k( 116) = ( 0.0000000 0.0000000 0.3820280), wk = 0.0035461 k( 117) = ( 0.0000000 0.0000000 0.3993929), wk = 0.0035461 k( 118) = ( 0.0000000 0.0000000 0.4167579), wk = 0.0035461 k( 119) = ( 0.0000000 0.0000000 0.4341228), wk = 0.0035461 k( 120) = ( 0.0000000 0.0000000 0.4514877), wk = 0.0035461 k( 121) = ( 0.0000000 0.0000000 0.4688526), wk = 0.0035461 k( 122) = ( 0.0000000 0.0000000 0.4862175), wk = 0.0035461 k( 123) = ( 0.0000000 0.0000000 0.5035824), wk = 0.0035461 k( 124) = ( 0.0000000 0.0000000 0.5209473), wk = 0.0035461 k( 125) = ( 0.0000000 0.0000000 0.5383122), wk = 0.0035461 k( 126) = ( 0.0000000 0.0000000 0.5383122), wk = 0.0035461 k( 127) = ( 0.0151515 0.0087477 0.5383122), wk = 0.0035461 k( 128) = ( 0.0303030 0.0174955 0.5383122), wk = 0.0035461 k( 129) = ( 0.0454546 0.0262432 0.5383122), wk = 0.0035461 k( 130) = ( 0.0606061 0.0349909 0.5383122), wk = 0.0035461 k( 131) = ( 0.0757576 0.0437387 0.5383122), wk = 0.0035461 k( 132) = ( 0.0909091 0.0524864 0.5383122), wk = 0.0035461 k( 133) = ( 0.1060606 0.0612341 0.5383122), wk = 0.0035461 k( 134) = ( 0.1212121 0.0699819 0.5383122), wk = 0.0035461 k( 135) = ( 0.1363636 0.0787296 0.5383122), wk = 0.0035461 k( 136) = ( 0.1515151 0.0874773 0.5383122), wk = 0.0035461 k( 137) = ( 0.1666667 0.0962250 0.5383122), wk = 0.0035461 k( 138) = ( 0.1818182 0.1049728 0.5383122), wk = 0.0035461 k( 139) = ( 0.1969697 0.1137205 0.5383122), wk = 0.0035461 k( 140) = ( 0.2121212 0.1224682 0.5383122), wk = 0.0035461 k( 141) = ( 0.2272727 0.1312160 0.5383122), wk = 0.0035461 k( 142) = ( 0.2424242 0.1399637 0.5383122), wk = 0.0035461 k( 143) = ( 0.2575758 0.1487114 0.5383122), wk = 0.0035461 k( 144) = ( 0.2727273 0.1574592 0.5383122), wk = 0.0035461 k( 145) = ( 0.2878788 0.1662069 0.5383122), wk = 0.0035461 k( 146) = ( 0.3030303 0.1749546 0.5383122), wk = 0.0035461 k( 147) = ( 0.3181818 0.1837024 0.5383122), wk = 0.0035461 k( 148) = ( 0.3333333 0.1924501 0.5383122), wk = 0.0035461 k( 149) = ( 0.3484849 0.2011978 0.5383122), wk = 0.0035461 k( 150) = ( 0.3636364 0.2099456 0.5383122), wk = 0.0035461 k( 151) = ( 0.3787879 0.2186933 0.5383122), wk = 0.0035461 k( 152) = ( 0.3939394 0.2274410 0.5383122), wk = 0.0035461 k( 153) = ( 0.4090909 0.2361887 0.5383122), wk = 0.0035461 k( 154) = ( 0.4242424 0.2449365 0.5383122), wk = 0.0035461 k( 155) = ( 0.4393939 0.2536842 0.5383122), wk = 0.0035461 k( 156) = ( 0.4545455 0.2624319 0.5383122), wk = 0.0035461 k( 157) = ( 0.4696970 0.2711797 0.5383122), wk = 0.0035461 k( 158) = ( 0.4848485 0.2799274 0.5383122), wk = 0.0035461 k( 159) = ( 0.5000000 0.2886751 0.5383122), wk = 0.0035461 k( 160) = ( 0.5000000 0.2886751 0.5383122), wk = 0.0035461 k( 161) = ( 0.4912281 0.3038686 0.5383122), wk = 0.0035461 k( 162) = ( 0.4824561 0.3190620 0.5383122), wk = 0.0035461 k( 163) = ( 0.4736842 0.3342554 0.5383122), wk = 0.0035461 k( 164) = ( 0.4649123 0.3494488 0.5383122), wk = 0.0035461 k( 165) = ( 0.4561404 0.3646423 0.5383122), wk = 0.0035461 k( 166) = ( 0.4473684 0.3798357 0.5383122), wk = 0.0035461 k( 167) = ( 0.4385965 0.3950291 0.5383122), wk = 0.0035461 k( 168) = ( 0.4298246 0.4102226 0.5383122), wk = 0.0035461 k( 169) = ( 0.4210526 0.4254160 0.5383122), wk = 0.0035461 k( 170) = ( 0.4122807 0.4406094 0.5383122), wk = 0.0035461 k( 171) = ( 0.4035088 0.4558028 0.5383122), wk = 0.0035461 k( 172) = ( 0.3947368 0.4709963 0.5383122), wk = 0.0035461 k( 173) = ( 0.3859649 0.4861897 0.5383122), wk = 0.0035461 k( 174) = ( 0.3771930 0.5013831 0.5383122), wk = 0.0035461 k( 175) = ( 0.3684211 0.5165765 0.5383122), wk = 0.0035461 k( 176) = ( 0.3596491 0.5317700 0.5383122), wk = 0.0035461 k( 177) = ( 0.3508772 0.5469634 0.5383122), wk = 0.0035461 k( 178) = ( 0.3421053 0.5621568 0.5383122), wk = 0.0035461 k( 179) = ( 0.3333333 0.5773503 0.5383122), wk = 0.0035461 k( 180) = ( 0.3333333 0.5773503 0.5383122), wk = 0.0035461 k( 181) = ( 0.3245614 0.5621568 0.5383122), wk = 0.0035461 k( 182) = ( 0.3157895 0.5469634 0.5383122), wk = 0.0035461 k( 183) = ( 0.3070175 0.5317700 0.5383122), wk = 0.0035461 k( 184) = ( 0.2982456 0.5165765 0.5383122), wk = 0.0035461 k( 185) = ( 0.2894737 0.5013831 0.5383122), wk = 0.0035461 k( 186) = ( 0.2807018 0.4861897 0.5383122), wk = 0.0035461 k( 187) = ( 0.2719298 0.4709963 0.5383122), wk = 0.0035461 k( 188) = ( 0.2631579 0.4558028 0.5383122), wk = 0.0035461 k( 189) = ( 0.2543860 0.4406094 0.5383122), wk = 0.0035461 k( 190) = ( 0.2456140 0.4254160 0.5383122), wk = 0.0035461 k( 191) = ( 0.2368421 0.4102226 0.5383122), wk = 0.0035461 k( 192) = ( 0.2280702 0.3950291 0.5383122), wk = 0.0035461 k( 193) = ( 0.2192983 0.3798357 0.5383122), wk = 0.0035461 k( 194) = ( 0.2105263 0.3646423 0.5383122), wk = 0.0035461 k( 195) = ( 0.2017544 0.3494489 0.5383122), wk = 0.0035461 k( 196) = ( 0.1929825 0.3342554 0.5383122), wk = 0.0035461 k( 197) = ( 0.1842105 0.3190620 0.5383122), wk = 0.0035461 k( 198) = ( 0.1754386 0.3038686 0.5383122), wk = 0.0035461 k( 199) = ( 0.1666667 0.2886751 0.5383122), wk = 0.0035461 k( 200) = ( 0.1578947 0.2734817 0.5383122), wk = 0.0035461 k( 201) = ( 0.1491228 0.2582883 0.5383122), wk = 0.0035461 k( 202) = ( 0.1403509 0.2430949 0.5383122), wk = 0.0035461 k( 203) = ( 0.1315790 0.2279014 0.5383122), wk = 0.0035461 k( 204) = ( 0.1228070 0.2127080 0.5383122), wk = 0.0035461 k( 205) = ( 0.1140351 0.1975146 0.5383122), wk = 0.0035461 k( 206) = ( 0.1052632 0.1823211 0.5383122), wk = 0.0035461 k( 207) = ( 0.0964912 0.1671277 0.5383122), wk = 0.0035461 k( 208) = ( 0.0877193 0.1519343 0.5383122), wk = 0.0035461 k( 209) = ( 0.0789474 0.1367409 0.5383122), wk = 0.0035461 k( 210) = ( 0.0701754 0.1215474 0.5383122), wk = 0.0035461 k( 211) = ( 0.0614035 0.1063540 0.5383122), wk = 0.0035461 k( 212) = ( 0.0526316 0.0911606 0.5383122), wk = 0.0035461 k( 213) = ( 0.0438597 0.0759671 0.5383122), wk = 0.0035461 k( 214) = ( 0.0350877 0.0607737 0.5383122), wk = 0.0035461 k( 215) = ( 0.0263158 0.0455803 0.5383122), wk = 0.0035461 k( 216) = ( 0.0175439 0.0303869 0.5383122), wk = 0.0035461 k( 217) = ( 0.0087719 0.0151934 0.5383122), wk = 0.0035461 k( 218) = ( 0.0000000 0.0000000 0.5383122), wk = 0.0035461 k( 219) = ( 0.5000000 0.2886751 0.5383122), wk = 0.0035461 k( 220) = ( 0.5000000 0.2886751 0.5209473), wk = 0.0035461 k( 221) = ( 0.5000000 0.2886751 0.5035824), wk = 0.0035461 k( 222) = ( 0.5000000 0.2886751 0.4862175), wk = 0.0035461 k( 223) = ( 0.5000000 0.2886751 0.4688526), wk = 0.0035461 k( 224) = ( 0.5000000 0.2886751 0.4514877), wk = 0.0035461 k( 225) = ( 0.5000000 0.2886751 0.4341228), wk = 0.0035461 k( 226) = ( 0.5000000 0.2886751 0.4167579), wk = 0.0035461 k( 227) = ( 0.5000000 0.2886751 0.3993929), wk = 0.0035461 k( 228) = ( 0.5000000 0.2886751 0.3820280), wk = 0.0035461 k( 229) = ( 0.5000000 0.2886751 0.3646631), wk = 0.0035461 k( 230) = ( 0.5000000 0.2886751 0.3472982), wk = 0.0035461 k( 231) = ( 0.5000000 0.2886751 0.3299333), wk = 0.0035461 k( 232) = ( 0.5000000 0.2886751 0.3125684), wk = 0.0035461 k( 233) = ( 0.5000000 0.2886751 0.2952035), wk = 0.0035461 k( 234) = ( 0.5000000 0.2886751 0.2778386), wk = 0.0035461 k( 235) = ( 0.5000000 0.2886751 0.2604737), wk = 0.0035461 k( 236) = ( 0.5000000 0.2886751 0.2431087), wk = 0.0035461 k( 237) = ( 0.5000000 0.2886751 0.2257438), wk = 0.0035461 k( 238) = ( 0.5000000 0.2886751 0.2083789), wk = 0.0035461 k( 239) = ( 0.5000000 0.2886751 0.1910140), wk = 0.0035461 k( 240) = ( 0.5000000 0.2886751 0.1736491), wk = 0.0035461 k( 241) = ( 0.5000000 0.2886751 0.1562842), wk = 0.0035461 k( 242) = ( 0.5000000 0.2886751 0.1389193), wk = 0.0035461 k( 243) = ( 0.5000000 0.2886751 0.1215544), wk = 0.0035461 k( 244) = ( 0.5000000 0.2886751 0.1041895), wk = 0.0035461 k( 245) = ( 0.5000000 0.2886751 0.0868246), wk = 0.0035461 k( 246) = ( 0.5000000 0.2886751 0.0694596), wk = 0.0035461 k( 247) = ( 0.5000000 0.2886751 0.0520947), wk = 0.0035461 k( 248) = ( 0.5000000 0.2886751 0.0347298), wk = 0.0035461 k( 249) = ( 0.5000000 0.2886751 0.0173649), wk = 0.0035461 k( 250) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0035461 k( 251) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0035461 k( 252) = ( 0.3333333 0.5773503 0.0173649), wk = 0.0035461 k( 253) = ( 0.3333333 0.5773503 0.0347298), wk = 0.0035461 k( 254) = ( 0.3333333 0.5773503 0.0520947), wk = 0.0035461 k( 255) = ( 0.3333333 0.5773503 0.0694596), wk = 0.0035461 k( 256) = ( 0.3333333 0.5773503 0.0868246), wk = 0.0035461 k( 257) = ( 0.3333333 0.5773503 0.1041895), wk = 0.0035461 k( 258) = ( 0.3333333 0.5773503 0.1215544), wk = 0.0035461 k( 259) = ( 0.3333333 0.5773503 0.1389193), wk = 0.0035461 k( 260) = ( 0.3333333 0.5773503 0.1562842), wk = 0.0035461 k( 261) = ( 0.3333333 0.5773503 0.1736491), wk = 0.0035461 k( 262) = ( 0.3333333 0.5773503 0.1910140), wk = 0.0035461 k( 263) = ( 0.3333333 0.5773503 0.2083789), wk = 0.0035461 k( 264) = ( 0.3333333 0.5773503 0.2257438), wk = 0.0035461 k( 265) = ( 0.3333333 0.5773503 0.2431087), wk = 0.0035461 k( 266) = ( 0.3333333 0.5773503 0.2604737), wk = 0.0035461 k( 267) = ( 0.3333333 0.5773503 0.2778386), wk = 0.0035461 k( 268) = ( 0.3333333 0.5773503 0.2952035), wk = 0.0035461 k( 269) = ( 0.3333333 0.5773503 0.3125684), wk = 0.0035461 k( 270) = ( 0.3333333 0.5773503 0.3299333), wk = 0.0035461 k( 271) = ( 0.3333333 0.5773503 0.3472982), wk = 0.0035461 k( 272) = ( 0.3333333 0.5773503 0.3646631), wk = 0.0035461 k( 273) = ( 0.3333333 0.5773503 0.3820280), wk = 0.0035461 k( 274) = ( 0.3333333 0.5773503 0.3993929), wk = 0.0035461 k( 275) = ( 0.3333333 0.5773503 0.4167579), wk = 0.0035461 k( 276) = ( 0.3333333 0.5773503 0.4341228), wk = 0.0035461 k( 277) = ( 0.3333333 0.5773503 0.4514877), wk = 0.0035461 k( 278) = ( 0.3333333 0.5773503 0.4688526), wk = 0.0035461 k( 279) = ( 0.3333333 0.5773503 0.4862175), wk = 0.0035461 k( 280) = ( 0.3333333 0.5773503 0.5035824), wk = 0.0035461 k( 281) = ( 0.3333333 0.5773503 0.5209473), wk = 0.0035461 k( 282) = ( 0.3333333 0.5773503 0.5383122), wk = 0.0035461 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035461 k( 2) = ( 0.0151515 -0.0000000 0.0000000), wk = 0.0035461 k( 3) = ( 0.0303030 -0.0000000 -0.0000000), wk = 0.0035461 k( 4) = ( 0.0454546 -0.0000000 -0.0000000), wk = 0.0035461 k( 5) = ( 0.0606061 -0.0000000 -0.0000000), wk = 0.0035461 k( 6) = ( 0.0757576 -0.0000000 0.0000000), wk = 0.0035461 k( 7) = ( 0.0909091 -0.0000000 0.0000000), wk = 0.0035461 k( 8) = ( 0.1060606 -0.0000000 -0.0000000), wk = 0.0035461 k( 9) = ( 0.1212121 -0.0000000 -0.0000000), wk = 0.0035461 k( 10) = ( 0.1363636 -0.0000000 0.0000000), wk = 0.0035461 k( 11) = ( 0.1515151 -0.0000000 -0.0000000), wk = 0.0035461 k( 12) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0035461 k( 13) = ( 0.1818182 -0.0000000 0.0000000), wk = 0.0035461 k( 14) = ( 0.1969697 -0.0000000 0.0000000), wk = 0.0035461 k( 15) = ( 0.2121212 -0.0000000 -0.0000000), wk = 0.0035461 k( 16) = ( 0.2272727 -0.0000000 0.0000000), wk = 0.0035461 k( 17) = ( 0.2424242 -0.0000000 -0.0000000), wk = 0.0035461 k( 18) = ( 0.2575758 -0.0000000 -0.0000000), wk = 0.0035461 k( 19) = ( 0.2727273 0.0000000 0.0000000), wk = 0.0035461 k( 20) = ( 0.2878788 -0.0000000 -0.0000000), wk = 0.0035461 k( 21) = ( 0.3030303 -0.0000000 -0.0000000), wk = 0.0035461 k( 22) = ( 0.3181818 -0.0000000 0.0000000), wk = 0.0035461 k( 23) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0035461 k( 24) = ( 0.3484849 -0.0000000 -0.0000000), wk = 0.0035461 k( 25) = ( 0.3636364 -0.0000000 0.0000000), wk = 0.0035461 k( 26) = ( 0.3787879 -0.0000000 -0.0000000), wk = 0.0035461 k( 27) = ( 0.3939394 -0.0000000 -0.0000000), wk = 0.0035461 k( 28) = ( 0.4090909 -0.0000000 0.0000000), wk = 0.0035461 k( 29) = ( 0.4242424 -0.0000000 -0.0000000), wk = 0.0035461 k( 30) = ( 0.4393939 -0.0000000 0.0000000), wk = 0.0035461 k( 31) = ( 0.4545455 -0.0000000 -0.0000000), wk = 0.0035461 k( 32) = ( 0.4696970 -0.0000000 0.0000000), wk = 0.0035461 k( 33) = ( 0.4848485 -0.0000000 -0.0000000), wk = 0.0035461 k( 34) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0035461 k( 35) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0035461 k( 36) = ( 0.4912281 0.0175439 0.0000000), wk = 0.0035461 k( 37) = ( 0.4824561 0.0350877 -0.0000000), wk = 0.0035461 k( 38) = ( 0.4736842 0.0526316 -0.0000000), wk = 0.0035461 k( 39) = ( 0.4649123 0.0701754 0.0000000), wk = 0.0035461 k( 40) = ( 0.4561404 0.0877193 -0.0000000), wk = 0.0035461 k( 41) = ( 0.4473684 0.1052632 0.0000000), wk = 0.0035461 k( 42) = ( 0.4385965 0.1228070 -0.0000000), wk = 0.0035461 k( 43) = ( 0.4298246 0.1403509 0.0000000), wk = 0.0035461 k( 44) = ( 0.4210526 0.1578947 -0.0000000), wk = 0.0035461 k( 45) = ( 0.4122807 0.1754386 -0.0000000), wk = 0.0035461 k( 46) = ( 0.4035088 0.1929825 -0.0000000), wk = 0.0035461 k( 47) = ( 0.3947368 0.2105263 0.0000000), wk = 0.0035461 k( 48) = ( 0.3859649 0.2280702 -0.0000000), wk = 0.0035461 k( 49) = ( 0.3771930 0.2456140 -0.0000000), wk = 0.0035461 k( 50) = ( 0.3684211 0.2631579 0.0000000), wk = 0.0035461 k( 51) = ( 0.3596491 0.2807017 -0.0000000), wk = 0.0035461 k( 52) = ( 0.3508772 0.2982456 -0.0000000), wk = 0.0035461 k( 53) = ( 0.3421053 0.3157895 0.0000000), wk = 0.0035461 k( 54) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0035461 k( 55) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0035461 k( 56) = ( 0.3245614 0.3245614 0.0000000), wk = 0.0035461 k( 57) = ( 0.3157895 0.3157895 -0.0000000), wk = 0.0035461 k( 58) = ( 0.3070175 0.3070175 -0.0000000), wk = 0.0035461 k( 59) = ( 0.2982456 0.2982456 -0.0000000), wk = 0.0035461 k( 60) = ( 0.2894737 0.2894737 -0.0000000), wk = 0.0035461 k( 61) = ( 0.2807018 0.2807018 -0.0000000), wk = 0.0035461 k( 62) = ( 0.2719298 0.2719298 -0.0000000), wk = 0.0035461 k( 63) = ( 0.2631579 0.2631579 0.0000000), wk = 0.0035461 k( 64) = ( 0.2543860 0.2543860 0.0000000), wk = 0.0035461 k( 65) = ( 0.2456140 0.2456140 0.0000000), wk = 0.0035461 k( 66) = ( 0.2368421 0.2368421 0.0000000), wk = 0.0035461 k( 67) = ( 0.2280702 0.2280702 0.0000000), wk = 0.0035461 k( 68) = ( 0.2192983 0.2192982 -0.0000000), wk = 0.0035461 k( 69) = ( 0.2105263 0.2105263 0.0000000), wk = 0.0035461 k( 70) = ( 0.2017544 0.2017544 -0.0000000), wk = 0.0035461 k( 71) = ( 0.1929825 0.1929825 0.0000000), wk = 0.0035461 k( 72) = ( 0.1842105 0.1842105 0.0000000), wk = 0.0035461 k( 73) = ( 0.1754386 0.1754386 -0.0000000), wk = 0.0035461 k( 74) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0035461 k( 75) = ( 0.1578947 0.1578947 0.0000000), wk = 0.0035461 k( 76) = ( 0.1491228 0.1491228 -0.0000000), wk = 0.0035461 k( 77) = ( 0.1403509 0.1403509 -0.0000000), wk = 0.0035461 k( 78) = ( 0.1315790 0.1315790 0.0000000), wk = 0.0035461 k( 79) = ( 0.1228070 0.1228070 0.0000000), wk = 0.0035461 k( 80) = ( 0.1140351 0.1140351 0.0000000), wk = 0.0035461 k( 81) = ( 0.1052632 0.1052632 0.0000000), wk = 0.0035461 k( 82) = ( 0.0964912 0.0964912 0.0000000), wk = 0.0035461 k( 83) = ( 0.0877193 0.0877193 -0.0000000), wk = 0.0035461 k( 84) = ( 0.0789474 0.0789474 0.0000000), wk = 0.0035461 k( 85) = ( 0.0701754 0.0701754 -0.0000000), wk = 0.0035461 k( 86) = ( 0.0614035 0.0614035 0.0000000), wk = 0.0035461 k( 87) = ( 0.0526316 0.0526316 0.0000000), wk = 0.0035461 k( 88) = ( 0.0438597 0.0438597 -0.0000000), wk = 0.0035461 k( 89) = ( 0.0350877 0.0350877 -0.0000000), wk = 0.0035461 k( 90) = ( 0.0263158 0.0263158 0.0000000), wk = 0.0035461 k( 91) = ( 0.0175439 0.0175439 -0.0000000), wk = 0.0035461 k( 92) = ( 0.0087719 0.0087719 -0.0000000), wk = 0.0035461 k( 93) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035461 k( 94) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035461 k( 95) = ( 0.0000000 0.0000000 0.0161290), wk = 0.0035461 k( 96) = ( 0.0000000 0.0000000 0.0322581), wk = 0.0035461 k( 97) = ( 0.0000000 0.0000000 0.0483871), wk = 0.0035461 k( 98) = ( 0.0000000 0.0000000 0.0645161), wk = 0.0035461 k( 99) = ( 0.0000000 0.0000000 0.0806452), wk = 0.0035461 k( 100) = ( 0.0000000 0.0000000 0.0967742), wk = 0.0035461 k( 101) = ( 0.0000000 0.0000000 0.1129032), wk = 0.0035461 k( 102) = ( 0.0000000 0.0000000 0.1290323), wk = 0.0035461 k( 103) = ( 0.0000000 0.0000000 0.1451613), wk = 0.0035461 k( 104) = ( 0.0000000 0.0000000 0.1612903), wk = 0.0035461 k( 105) = ( 0.0000000 0.0000000 0.1774194), wk = 0.0035461 k( 106) = ( 0.0000000 0.0000000 0.1935484), wk = 0.0035461 k( 107) = ( 0.0000000 0.0000000 0.2096774), wk = 0.0035461 k( 108) = ( 0.0000000 0.0000000 0.2258064), wk = 0.0035461 k( 109) = ( 0.0000000 0.0000000 0.2419355), wk = 0.0035461 k( 110) = ( 0.0000000 0.0000000 0.2580645), wk = 0.0035461 k( 111) = ( 0.0000000 0.0000000 0.2741936), wk = 0.0035461 k( 112) = ( 0.0000000 0.0000000 0.2903226), wk = 0.0035461 k( 113) = ( 0.0000000 0.0000000 0.3064516), wk = 0.0035461 k( 114) = ( 0.0000000 0.0000000 0.3225807), wk = 0.0035461 k( 115) = ( 0.0000000 0.0000000 0.3387097), wk = 0.0035461 k( 116) = ( 0.0000000 0.0000000 0.3548387), wk = 0.0035461 k( 117) = ( 0.0000000 0.0000000 0.3709677), wk = 0.0035461 k( 118) = ( 0.0000000 0.0000000 0.3870968), wk = 0.0035461 k( 119) = ( 0.0000000 0.0000000 0.4032258), wk = 0.0035461 k( 120) = ( 0.0000000 0.0000000 0.4193548), wk = 0.0035461 k( 121) = ( 0.0000000 0.0000000 0.4354839), wk = 0.0035461 k( 122) = ( 0.0000000 0.0000000 0.4516129), wk = 0.0035461 k( 123) = ( 0.0000000 0.0000000 0.4677419), wk = 0.0035461 k( 124) = ( 0.0000000 0.0000000 0.4838710), wk = 0.0035461 k( 125) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0035461 k( 126) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0035461 k( 127) = ( 0.0151515 -0.0000000 0.5000000), wk = 0.0035461 k( 128) = ( 0.0303030 -0.0000000 0.5000000), wk = 0.0035461 k( 129) = ( 0.0454546 -0.0000000 0.5000000), wk = 0.0035461 k( 130) = ( 0.0606061 -0.0000000 0.5000000), wk = 0.0035461 k( 131) = ( 0.0757576 -0.0000000 0.5000000), wk = 0.0035461 k( 132) = ( 0.0909091 -0.0000000 0.5000000), wk = 0.0035461 k( 133) = ( 0.1060606 -0.0000000 0.5000000), wk = 0.0035461 k( 134) = ( 0.1212121 -0.0000000 0.5000000), wk = 0.0035461 k( 135) = ( 0.1363636 -0.0000000 0.5000000), wk = 0.0035461 k( 136) = ( 0.1515151 -0.0000000 0.5000000), wk = 0.0035461 k( 137) = ( 0.1666667 0.0000000 0.5000000), wk = 0.0035461 k( 138) = ( 0.1818182 -0.0000000 0.5000000), wk = 0.0035461 k( 139) = ( 0.1969697 -0.0000000 0.5000000), wk = 0.0035461 k( 140) = ( 0.2121212 -0.0000000 0.5000000), wk = 0.0035461 k( 141) = ( 0.2272727 -0.0000000 0.5000000), wk = 0.0035461 k( 142) = ( 0.2424242 -0.0000000 0.5000000), wk = 0.0035461 k( 143) = ( 0.2575758 -0.0000000 0.5000000), wk = 0.0035461 k( 144) = ( 0.2727273 0.0000000 0.5000000), wk = 0.0035461 k( 145) = ( 0.2878788 -0.0000000 0.5000000), wk = 0.0035461 k( 146) = ( 0.3030303 -0.0000000 0.5000000), wk = 0.0035461 k( 147) = ( 0.3181818 -0.0000000 0.5000000), wk = 0.0035461 k( 148) = ( 0.3333333 -0.0000000 0.5000000), wk = 0.0035461 k( 149) = ( 0.3484849 -0.0000000 0.5000000), wk = 0.0035461 k( 150) = ( 0.3636364 -0.0000000 0.5000000), wk = 0.0035461 k( 151) = ( 0.3787879 -0.0000000 0.5000000), wk = 0.0035461 k( 152) = ( 0.3939394 -0.0000000 0.5000000), wk = 0.0035461 k( 153) = ( 0.4090909 -0.0000000 0.5000000), wk = 0.0035461 k( 154) = ( 0.4242424 -0.0000000 0.5000000), wk = 0.0035461 k( 155) = ( 0.4393939 -0.0000000 0.5000000), wk = 0.0035461 k( 156) = ( 0.4545455 -0.0000000 0.5000000), wk = 0.0035461 k( 157) = ( 0.4696970 -0.0000000 0.5000000), wk = 0.0035461 k( 158) = ( 0.4848485 -0.0000000 0.5000000), wk = 0.0035461 k( 159) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0035461 k( 160) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0035461 k( 161) = ( 0.4912281 0.0175439 0.5000000), wk = 0.0035461 k( 162) = ( 0.4824561 0.0350877 0.5000000), wk = 0.0035461 k( 163) = ( 0.4736842 0.0526316 0.5000000), wk = 0.0035461 k( 164) = ( 0.4649123 0.0701754 0.5000000), wk = 0.0035461 k( 165) = ( 0.4561404 0.0877193 0.5000000), wk = 0.0035461 k( 166) = ( 0.4473684 0.1052632 0.5000000), wk = 0.0035461 k( 167) = ( 0.4385965 0.1228070 0.5000000), wk = 0.0035461 k( 168) = ( 0.4298246 0.1403509 0.5000000), wk = 0.0035461 k( 169) = ( 0.4210526 0.1578947 0.5000000), wk = 0.0035461 k( 170) = ( 0.4122807 0.1754386 0.5000000), wk = 0.0035461 k( 171) = ( 0.4035088 0.1929825 0.5000000), wk = 0.0035461 k( 172) = ( 0.3947368 0.2105263 0.5000000), wk = 0.0035461 k( 173) = ( 0.3859649 0.2280702 0.5000000), wk = 0.0035461 k( 174) = ( 0.3771930 0.2456140 0.5000000), wk = 0.0035461 k( 175) = ( 0.3684211 0.2631579 0.5000000), wk = 0.0035461 k( 176) = ( 0.3596491 0.2807017 0.5000000), wk = 0.0035461 k( 177) = ( 0.3508772 0.2982456 0.5000000), wk = 0.0035461 k( 178) = ( 0.3421053 0.3157895 0.5000000), wk = 0.0035461 k( 179) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0035461 k( 180) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0035461 k( 181) = ( 0.3245614 0.3245614 0.5000000), wk = 0.0035461 k( 182) = ( 0.3157895 0.3157895 0.5000000), wk = 0.0035461 k( 183) = ( 0.3070175 0.3070175 0.5000000), wk = 0.0035461 k( 184) = ( 0.2982456 0.2982456 0.5000000), wk = 0.0035461 k( 185) = ( 0.2894737 0.2894737 0.5000000), wk = 0.0035461 k( 186) = ( 0.2807018 0.2807018 0.5000000), wk = 0.0035461 k( 187) = ( 0.2719298 0.2719298 0.5000000), wk = 0.0035461 k( 188) = ( 0.2631579 0.2631579 0.5000000), wk = 0.0035461 k( 189) = ( 0.2543860 0.2543860 0.5000000), wk = 0.0035461 k( 190) = ( 0.2456140 0.2456140 0.5000000), wk = 0.0035461 k( 191) = ( 0.2368421 0.2368421 0.5000000), wk = 0.0035461 k( 192) = ( 0.2280702 0.2280702 0.5000000), wk = 0.0035461 k( 193) = ( 0.2192983 0.2192982 0.5000000), wk = 0.0035461 k( 194) = ( 0.2105263 0.2105263 0.5000000), wk = 0.0035461 k( 195) = ( 0.2017544 0.2017544 0.5000000), wk = 0.0035461 k( 196) = ( 0.1929825 0.1929825 0.5000000), wk = 0.0035461 k( 197) = ( 0.1842105 0.1842105 0.5000000), wk = 0.0035461 k( 198) = ( 0.1754386 0.1754386 0.5000000), wk = 0.0035461 k( 199) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0035461 k( 200) = ( 0.1578947 0.1578947 0.5000000), wk = 0.0035461 k( 201) = ( 0.1491228 0.1491228 0.5000000), wk = 0.0035461 k( 202) = ( 0.1403509 0.1403509 0.5000000), wk = 0.0035461 k( 203) = ( 0.1315790 0.1315790 0.5000000), wk = 0.0035461 k( 204) = ( 0.1228070 0.1228070 0.5000000), wk = 0.0035461 k( 205) = ( 0.1140351 0.1140351 0.5000000), wk = 0.0035461 k( 206) = ( 0.1052632 0.1052632 0.5000000), wk = 0.0035461 k( 207) = ( 0.0964912 0.0964912 0.5000000), wk = 0.0035461 k( 208) = ( 0.0877193 0.0877193 0.5000000), wk = 0.0035461 k( 209) = ( 0.0789474 0.0789474 0.5000000), wk = 0.0035461 k( 210) = ( 0.0701754 0.0701754 0.5000000), wk = 0.0035461 k( 211) = ( 0.0614035 0.0614035 0.5000000), wk = 0.0035461 k( 212) = ( 0.0526316 0.0526316 0.5000000), wk = 0.0035461 k( 213) = ( 0.0438597 0.0438597 0.5000000), wk = 0.0035461 k( 214) = ( 0.0350877 0.0350877 0.5000000), wk = 0.0035461 k( 215) = ( 0.0263158 0.0263158 0.5000000), wk = 0.0035461 k( 216) = ( 0.0175439 0.0175439 0.5000000), wk = 0.0035461 k( 217) = ( 0.0087719 0.0087719 0.5000000), wk = 0.0035461 k( 218) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0035461 k( 219) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0035461 k( 220) = ( 0.5000000 -0.0000000 0.4838710), wk = 0.0035461 k( 221) = ( 0.5000000 -0.0000000 0.4677419), wk = 0.0035461 k( 222) = ( 0.5000000 -0.0000000 0.4516129), wk = 0.0035461 k( 223) = ( 0.5000000 -0.0000000 0.4354839), wk = 0.0035461 k( 224) = ( 0.5000000 -0.0000000 0.4193548), wk = 0.0035461 k( 225) = ( 0.5000000 -0.0000000 0.4032258), wk = 0.0035461 k( 226) = ( 0.5000000 -0.0000000 0.3870968), wk = 0.0035461 k( 227) = ( 0.5000000 -0.0000000 0.3709677), wk = 0.0035461 k( 228) = ( 0.5000000 -0.0000000 0.3548387), wk = 0.0035461 k( 229) = ( 0.5000000 -0.0000000 0.3387097), wk = 0.0035461 k( 230) = ( 0.5000000 -0.0000000 0.3225807), wk = 0.0035461 k( 231) = ( 0.5000000 -0.0000000 0.3064516), wk = 0.0035461 k( 232) = ( 0.5000000 -0.0000000 0.2903226), wk = 0.0035461 k( 233) = ( 0.5000000 -0.0000000 0.2741936), wk = 0.0035461 k( 234) = ( 0.5000000 -0.0000000 0.2580645), wk = 0.0035461 k( 235) = ( 0.5000000 -0.0000000 0.2419355), wk = 0.0035461 k( 236) = ( 0.5000000 -0.0000000 0.2258064), wk = 0.0035461 k( 237) = ( 0.5000000 -0.0000000 0.2096774), wk = 0.0035461 k( 238) = ( 0.5000000 -0.0000000 0.1935484), wk = 0.0035461 k( 239) = ( 0.5000000 -0.0000000 0.1774194), wk = 0.0035461 k( 240) = ( 0.5000000 -0.0000000 0.1612903), wk = 0.0035461 k( 241) = ( 0.5000000 -0.0000000 0.1451613), wk = 0.0035461 k( 242) = ( 0.5000000 -0.0000000 0.1290323), wk = 0.0035461 k( 243) = ( 0.5000000 -0.0000000 0.1129032), wk = 0.0035461 k( 244) = ( 0.5000000 -0.0000000 0.0967742), wk = 0.0035461 k( 245) = ( 0.5000000 -0.0000000 0.0806452), wk = 0.0035461 k( 246) = ( 0.5000000 -0.0000000 0.0645161), wk = 0.0035461 k( 247) = ( 0.5000000 -0.0000000 0.0483871), wk = 0.0035461 k( 248) = ( 0.5000000 -0.0000000 0.0322581), wk = 0.0035461 k( 249) = ( 0.5000000 -0.0000000 0.0161290), wk = 0.0035461 k( 250) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0035461 k( 251) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0035461 k( 252) = ( 0.3333333 0.3333333 0.0161290), wk = 0.0035461 k( 253) = ( 0.3333333 0.3333333 0.0322581), wk = 0.0035461 k( 254) = ( 0.3333333 0.3333333 0.0483871), wk = 0.0035461 k( 255) = ( 0.3333333 0.3333333 0.0645161), wk = 0.0035461 k( 256) = ( 0.3333333 0.3333333 0.0806452), wk = 0.0035461 k( 257) = ( 0.3333333 0.3333333 0.0967742), wk = 0.0035461 k( 258) = ( 0.3333333 0.3333333 0.1129032), wk = 0.0035461 k( 259) = ( 0.3333333 0.3333333 0.1290323), wk = 0.0035461 k( 260) = ( 0.3333333 0.3333333 0.1451613), wk = 0.0035461 k( 261) = ( 0.3333333 0.3333333 0.1612903), wk = 0.0035461 k( 262) = ( 0.3333333 0.3333333 0.1774194), wk = 0.0035461 k( 263) = ( 0.3333333 0.3333333 0.1935484), wk = 0.0035461 k( 264) = ( 0.3333333 0.3333333 0.2096774), wk = 0.0035461 k( 265) = ( 0.3333333 0.3333333 0.2258064), wk = 0.0035461 k( 266) = ( 0.3333333 0.3333333 0.2419355), wk = 0.0035461 k( 267) = ( 0.3333333 0.3333333 0.2580645), wk = 0.0035461 k( 268) = ( 0.3333333 0.3333333 0.2741936), wk = 0.0035461 k( 269) = ( 0.3333333 0.3333333 0.2903226), wk = 0.0035461 k( 270) = ( 0.3333333 0.3333333 0.3064516), wk = 0.0035461 k( 271) = ( 0.3333333 0.3333333 0.3225807), wk = 0.0035461 k( 272) = ( 0.3333333 0.3333333 0.3387097), wk = 0.0035461 k( 273) = ( 0.3333333 0.3333333 0.3548387), wk = 0.0035461 k( 274) = ( 0.3333333 0.3333333 0.3709677), wk = 0.0035461 k( 275) = ( 0.3333333 0.3333333 0.3870968), wk = 0.0035461 k( 276) = ( 0.3333333 0.3333333 0.4032258), wk = 0.0035461 k( 277) = ( 0.3333333 0.3333333 0.4193548), wk = 0.0035461 k( 278) = ( 0.3333333 0.3333333 0.4354839), wk = 0.0035461 k( 279) = ( 0.3333333 0.3333333 0.4516129), wk = 0.0035461 k( 280) = ( 0.3333333 0.3333333 0.4677419), wk = 0.0035461 k( 281) = ( 0.3333333 0.3333333 0.4838710), wk = 0.0035461 k( 282) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0035461 Dense grid: 147371 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 93651 G-vectors FFT dimensions: ( 64, 64, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.44 Mb ( 660, 44) NL pseudopotentials 0.94 Mb ( 330, 186) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 4096) G-vector shells 0.01 Mb ( 1837) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.77 Mb ( 660, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.25 Mb ( 186, 2, 44) The potential is recalculated from file : ./Cs2PtC2.save/charge-density.dat Starting wfc are 54 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 5.0 secs Computing kpt #: 2 total cpu time spent up to now is 6.2 secs Computing kpt #: 3 total cpu time spent up to now is 7.4 secs Computing kpt #: 4 total cpu time spent up to now is 8.5 secs Computing kpt #: 5 total cpu time spent up to now is 9.6 secs Computing kpt #: 6 total cpu time spent up to now is 10.7 secs Computing kpt #: 7 total cpu time spent up to now is 11.8 secs Computing kpt #: 8 total cpu time spent up to now is 12.9 secs Computing kpt #: 9 total cpu time spent up to now is 14.0 secs Computing kpt #: 10 total cpu time spent up to now is 15.1 secs Computing kpt #: 11 total cpu time spent up to now is 16.2 secs Computing kpt #: 12 total cpu time spent up to now is 17.4 secs Computing kpt #: 13 total cpu time spent up to now is 18.5 secs Computing kpt #: 14 total cpu time spent up to now is 19.6 secs Computing kpt #: 15 total cpu time spent up to now is 20.8 secs Computing kpt #: 16 total cpu time spent up to now is 21.9 secs Computing kpt #: 17 total cpu time spent up to now is 23.0 secs Computing kpt #: 18 total cpu time spent up to now is 24.1 secs Computing kpt #: 19 total cpu time spent up to now is 25.3 secs Computing kpt #: 20 total cpu time spent up to now is 26.4 secs Computing kpt #: 21 total cpu time spent up to now is 27.5 secs Computing kpt #: 22 total cpu time spent up to now is 28.6 secs Computing kpt #: 23 total cpu time spent up to now is 29.7 secs Computing kpt #: 24 total cpu time spent up to now is 30.8 secs Computing kpt #: 25 total cpu time spent up to now is 31.9 secs Computing kpt #: 26 total cpu time spent up to now is 32.9 secs Computing kpt #: 27 total cpu time spent up to now is 34.0 secs Computing kpt #: 28 total cpu time spent up to now is 35.0 secs Computing kpt #: 29 total cpu time spent up to now is 36.1 secs Computing kpt #: 30 total cpu time spent up to now is 37.1 secs Computing kpt #: 31 total cpu time spent up to now is 38.1 secs Computing kpt #: 32 total cpu time spent up to now is 39.2 secs Computing kpt #: 33 total cpu time spent up to now is 40.2 secs Computing kpt #: 34 total cpu time spent up to now is 41.3 secs Computing kpt #: 35 total cpu time spent up to now is 42.4 secs Computing kpt #: 36 total cpu time spent up to now is 43.4 secs Computing kpt #: 37 total cpu time spent up to now is 44.5 secs Computing kpt #: 38 total cpu time spent up to now is 45.6 secs Computing kpt #: 39 total cpu time spent up to now is 46.6 secs Computing kpt #: 40 total cpu time spent up to now is 47.7 secs Computing kpt #: 41 total cpu time spent up to now is 48.8 secs Computing kpt #: 42 total cpu time spent up to now is 50.0 secs Computing kpt #: 43 total cpu time spent up to now is 51.1 secs Computing kpt #: 44 total cpu time spent up to now is 52.2 secs Computing kpt #: 45 total cpu time spent up to now is 53.4 secs Computing kpt #: 46 total cpu time spent up to now is 54.5 secs Computing kpt #: 47 total cpu time spent up to now is 55.7 secs Computing kpt #: 48 total cpu time spent up to now is 56.8 secs Computing kpt #: 49 total cpu time spent up to now is 58.0 secs Computing kpt #: 50 total cpu time spent up to now is 59.1 secs Computing kpt #: 51 total cpu time spent up to now is 60.3 secs Computing kpt #: 52 total cpu time spent up to now is 61.4 secs Computing kpt #: 53 total cpu time spent up to now is 62.5 secs Computing kpt #: 54 total cpu time spent up to now is 63.6 secs Computing kpt #: 55 total cpu time spent up to now is 64.8 secs Computing kpt #: 56 total cpu time spent up to now is 65.9 secs Computing kpt #: 57 total cpu time spent up to now is 67.0 secs Computing kpt #: 58 total cpu time spent up to now is 68.0 secs Computing kpt #: 59 total cpu time spent up to now is 69.1 secs Computing kpt #: 60 total cpu time spent up to now is 70.2 secs Computing kpt #: 61 total cpu time spent up to now is 71.2 secs Computing kpt #: 62 total cpu time spent up to now is 72.2 secs Computing kpt #: 63 total cpu time spent up to now is 73.3 secs Computing kpt #: 64 total cpu time spent up to now is 74.3 secs Computing kpt #: 65 total cpu time spent up to now is 75.3 secs Computing kpt #: 66 total cpu time spent up to now is 76.3 secs Computing kpt #: 67 total cpu time spent up to now is 77.3 secs Computing kpt #: 68 total cpu time spent up to now is 78.4 secs Computing kpt #: 69 total cpu time spent up to now is 79.4 secs Computing kpt #: 70 total cpu time spent up to now is 80.4 secs Computing kpt #: 71 total cpu time spent up to now is 81.4 secs Computing kpt #: 72 total cpu time spent up to now is 82.5 secs Computing kpt #: 73 total cpu time spent up to now is 83.5 secs Computing kpt #: 74 total cpu time spent up to now is 84.6 secs Computing kpt #: 75 total cpu time spent up to now is 85.6 secs Computing kpt #: 76 total cpu time spent up to now is 86.7 secs Computing kpt #: 77 total cpu time spent up to now is 87.8 secs Computing kpt #: 78 total cpu time spent up to now is 88.8 secs Computing kpt #: 79 total cpu time spent up to now is 89.9 secs Computing kpt #: 80 total cpu time spent up to now is 91.0 secs Computing kpt #: 81 total cpu time spent up to now is 92.1 secs Computing kpt #: 82 total cpu time spent up to now is 93.1 secs Computing kpt #: 83 total cpu time spent up to now is 94.2 secs Computing kpt #: 84 total cpu time spent up to now is 95.3 secs Computing kpt #: 85 total cpu time spent up to now is 96.4 secs Computing kpt #: 86 total cpu time spent up to now is 97.5 secs Computing kpt #: 87 total cpu time spent up to now is 98.6 secs Computing kpt #: 88 total cpu time spent up to now is 99.7 secs Computing kpt #: 89 total cpu time spent up to now is 100.8 secs Computing kpt #: 90 total cpu time spent up to now is 101.9 secs Computing kpt #: 91 total cpu time spent up to now is 103.1 secs Computing kpt #: 92 total cpu time spent up to now is 104.2 secs Computing kpt #: 93 total cpu time spent up to now is 105.5 secs Computing kpt #: 94 total cpu time spent up to now is 106.8 secs Computing kpt #: 95 total cpu time spent up to now is 107.9 secs Computing kpt #: 96 total cpu time spent up to now is 109.0 secs Computing kpt #: 97 total cpu time spent up to now is 110.1 secs Computing kpt #: 98 total cpu time spent up to now is 111.1 secs Computing kpt #: 99 total cpu time spent up to now is 112.1 secs Computing kpt #: 100 total cpu time spent up to now is 113.1 secs Computing kpt #: 101 total cpu time spent up to now is 114.1 secs Computing kpt #: 102 total cpu time spent up to now is 115.1 secs Computing kpt #: 103 total cpu time spent up to now is 116.1 secs Computing kpt #: 104 total cpu time spent up to now is 117.1 secs Computing kpt #: 105 total cpu time spent up to now is 118.2 secs Computing kpt #: 106 total cpu time spent up to now is 119.3 secs Computing kpt #: 107 total cpu time spent up to now is 120.6 secs Computing kpt #: 108 total cpu time spent up to now is 121.6 secs Computing kpt #: 109 total cpu time spent up to now is 122.6 secs Computing kpt #: 110 total cpu time spent up to now is 123.6 secs Computing kpt #: 111 total cpu time spent up to now is 124.6 secs Computing kpt #: 112 total cpu time spent up to now is 125.6 secs Computing kpt #: 113 total cpu time spent up to now is 126.6 secs Computing kpt #: 114 total cpu time spent up to now is 127.7 secs Computing kpt #: 115 total cpu time spent up to now is 129.0 secs Computing kpt #: 116 total cpu time spent up to now is 130.7 secs Computing kpt #: 117 total cpu time spent up to now is 132.5 secs Computing kpt #: 118 total cpu time spent up to now is 134.2 secs Computing kpt #: 119 total cpu time spent up to now is 135.9 secs Computing kpt #: 120 total cpu time spent up to now is 137.8 secs Computing kpt #: 121 total cpu time spent up to now is 139.7 secs Computing kpt #: 122 total cpu time spent up to now is 141.5 secs Computing kpt #: 123 total cpu time spent up to now is 143.4 secs Computing kpt #: 124 total cpu time spent up to now is 145.2 secs Computing kpt #: 125 total cpu time spent up to now is 147.1 secs Computing kpt #: 126 total cpu time spent up to now is 149.0 secs Computing kpt #: 127 total cpu time spent up to now is 150.8 secs Computing kpt #: 128 total cpu time spent up to now is 152.7 secs Computing kpt #: 129 total cpu time spent up to now is 154.6 secs Computing kpt #: 130 total cpu time spent up to now is 156.7 secs Computing kpt #: 131 total cpu time spent up to now is 158.5 secs Computing kpt #: 132 total cpu time spent up to now is 160.4 secs Computing kpt #: 133 total cpu time spent up to now is 162.3 secs Computing kpt #: 134 total cpu time spent up to now is 164.1 secs Computing kpt #: 135 total cpu time spent up to now is 165.7 secs Computing kpt #: 136 total cpu time spent up to now is 167.4 secs Computing kpt #: 137 total cpu time spent up to now is 168.8 secs Computing kpt #: 138 total cpu time spent up to now is 170.4 secs Computing kpt #: 139 total cpu time spent up to now is 172.5 secs Computing kpt #: 140 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 174.8 secs Computing kpt #: 141 total cpu time spent up to now is 176.7 secs Computing kpt #: 142 total cpu time spent up to now is 178.3 secs Computing kpt #: 143 total cpu time spent up to now is 179.7 secs Computing kpt #: 144 total cpu time spent up to now is 181.0 secs Computing kpt #: 145 total cpu time spent up to now is 182.5 secs Computing kpt #: 146 total cpu time spent up to now is 184.0 secs Computing kpt #: 147 total cpu time spent up to now is 185.5 secs Computing kpt #: 148 total cpu time spent up to now is 187.1 secs Computing kpt #: 149 total cpu time spent up to now is 188.7 secs Computing kpt #: 150 total cpu time spent up to now is 190.3 secs Computing kpt #: 151 total cpu time spent up to now is 191.7 secs Computing kpt #: 152 total cpu time spent up to now is 193.1 secs Computing kpt #: 153 total cpu time spent up to now is 194.5 secs Computing kpt #: 154 total cpu time spent up to now is 195.8 secs Computing kpt #: 155 total cpu time spent up to now is 197.0 secs Computing kpt #: 156 total cpu time spent up to now is 198.1 secs Computing kpt #: 157 total cpu time spent up to now is 199.3 secs Computing kpt #: 158 total cpu time spent up to now is 200.5 secs Computing kpt #: 159 total cpu time spent up to now is 201.6 secs Computing kpt #: 160 total cpu time spent up to now is 202.8 secs Computing kpt #: 161 total cpu time spent up to now is 203.9 secs Computing kpt #: 162 total cpu time spent up to now is 205.1 secs Computing kpt #: 163 total cpu time spent up to now is 206.3 secs Computing kpt #: 164 total cpu time spent up to now is 207.5 secs Computing kpt #: 165 total cpu time spent up to now is 208.7 secs Computing kpt #: 166 total cpu time spent up to now is 209.9 secs Computing kpt #: 167 total cpu time spent up to now is 211.3 secs Computing kpt #: 168 total cpu time spent up to now is 212.6 secs Computing kpt #: 169 total cpu time spent up to now is 214.0 secs Computing kpt #: 170 total cpu time spent up to now is 215.4 secs Computing kpt #: 171 total cpu time spent up to now is 216.8 secs Computing kpt #: 172 total cpu time spent up to now is 218.2 secs Computing kpt #: 173 total cpu time spent up to now is 219.7 secs Computing kpt #: 174 total cpu time spent up to now is 221.1 secs Computing kpt #: 175 total cpu time spent up to now is 222.6 secs Computing kpt #: 176 total cpu time spent up to now is 224.0 secs Computing kpt #: 177 total cpu time spent up to now is 225.5 secs Computing kpt #: 178 total cpu time spent up to now is 226.8 secs Computing kpt #: 179 total cpu time spent up to now is 228.2 secs Computing kpt #: 180 total cpu time spent up to now is 229.6 secs Computing kpt #: 181 total cpu time spent up to now is 231.0 secs Computing kpt #: 182 total cpu time spent up to now is 232.3 secs Computing kpt #: 183 total cpu time spent up to now is 233.7 secs Computing kpt #: 184 total cpu time spent up to now is 235.0 secs Computing kpt #: 185 total cpu time spent up to now is 236.4 secs Computing kpt #: 186 total cpu time spent up to now is 237.7 secs Computing kpt #: 187 total cpu time spent up to now is 238.9 secs Computing kpt #: 188 total cpu time spent up to now is 240.3 secs Computing kpt #: 189 total cpu time spent up to now is 241.6 secs Computing kpt #: 190 total cpu time spent up to now is 242.9 secs Computing kpt #: 191 total cpu time spent up to now is 244.3 secs Computing kpt #: 192 total cpu time spent up to now is 245.6 secs Computing kpt #: 193 total cpu time spent up to now is 247.0 secs Computing kpt #: 194 total cpu time spent up to now is 248.3 secs Computing kpt #: 195 total cpu time spent up to now is 249.7 secs Computing kpt #: 196 total cpu time spent up to now is 251.0 secs Computing kpt #: 197 total cpu time spent up to now is 252.4 secs Computing kpt #: 198 total cpu time spent up to now is 253.7 secs Computing kpt #: 199 total cpu time spent up to now is 255.1 secs Computing kpt #: 200 total cpu time spent up to now is 256.5 secs Computing kpt #: 201 total cpu time spent up to now is 258.0 secs Computing kpt #: 202 total cpu time spent up to now is 259.6 secs Computing kpt #: 203 total cpu time spent up to now is 261.2 secs Computing kpt #: 204 total cpu time spent up to now is 263.1 secs Computing kpt #: 205 total cpu time spent up to now is 265.0 secs Computing kpt #: 206 total cpu time spent up to now is 266.8 secs Computing kpt #: 207 total cpu time spent up to now is 268.4 secs Computing kpt #: 208 total cpu time spent up to now is 270.0 secs Computing kpt #: 209 total cpu time spent up to now is 271.4 secs Computing kpt #: 210 total cpu time spent up to now is 273.0 secs Computing kpt #: 211 total cpu time spent up to now is 274.8 secs Computing kpt #: 212 total cpu time spent up to now is 276.7 secs Computing kpt #: 213 total cpu time spent up to now is 278.6 secs Computing kpt #: 214 total cpu time spent up to now is 280.5 secs Computing kpt #: 215 total cpu time spent up to now is 282.3 secs Computing kpt #: 216 total cpu time spent up to now is 284.2 secs Computing kpt #: 217 total cpu time spent up to now is 286.1 secs Computing kpt #: 218 total cpu time spent up to now is 288.1 secs Computing kpt #: 219 total cpu time spent up to now is 289.3 secs Computing kpt #: 220 total cpu time spent up to now is 290.4 secs Computing kpt #: 221 total cpu time spent up to now is 291.6 secs Computing kpt #: 222 total cpu time spent up to now is 292.8 secs Computing kpt #: 223 total cpu time spent up to now is 294.1 secs Computing kpt #: 224 total cpu time spent up to now is 295.4 secs Computing kpt #: 225 total cpu time spent up to now is 296.6 secs Computing kpt #: 226 total cpu time spent up to now is 298.0 secs Computing kpt #: 227 total cpu time spent up to now is 299.6 secs Computing kpt #: 228 total cpu time spent up to now is 300.8 secs Computing kpt #: 229 total cpu time spent up to now is 302.0 secs Computing kpt #: 230 total cpu time spent up to now is 303.2 secs Computing kpt #: 231 total cpu time spent up to now is 304.3 secs Computing kpt #: 232 total cpu time spent up to now is 305.4 secs Computing kpt #: 233 total cpu time spent up to now is 306.6 secs Computing kpt #: 234 total cpu time spent up to now is 307.7 secs Computing kpt #: 235 total cpu time spent up to now is 308.8 secs Computing kpt #: 236 total cpu time spent up to now is 310.0 secs Computing kpt #: 237 total cpu time spent up to now is 311.1 secs Computing kpt #: 238 total cpu time spent up to now is 312.2 secs Computing kpt #: 239 total cpu time spent up to now is 313.3 secs Computing kpt #: 240 total cpu time spent up to now is 314.5 secs Computing kpt #: 241 total cpu time spent up to now is 315.6 secs Computing kpt #: 242 total cpu time spent up to now is 316.8 secs Computing kpt #: 243 total cpu time spent up to now is 317.9 secs Computing kpt #: 244 total cpu time spent up to now is 319.1 secs Computing kpt #: 245 total cpu time spent up to now is 320.2 secs Computing kpt #: 246 total cpu time spent up to now is 321.3 secs Computing kpt #: 247 total cpu time spent up to now is 322.4 secs Computing kpt #: 248 total cpu time spent up to now is 323.4 secs Computing kpt #: 249 total cpu time spent up to now is 324.5 secs Computing kpt #: 250 total cpu time spent up to now is 325.5 secs Computing kpt #: 251 total cpu time spent up to now is 326.7 secs Computing kpt #: 252 total cpu time spent up to now is 327.8 secs Computing kpt #: 253 total cpu time spent up to now is 328.9 secs Computing kpt #: 254 total cpu time spent up to now is 330.0 secs Computing kpt #: 255 total cpu time spent up to now is 331.1 secs Computing kpt #: 256 total cpu time spent up to now is 332.3 secs Computing kpt #: 257 total cpu time spent up to now is 333.4 secs Computing kpt #: 258 total cpu time spent up to now is 334.5 secs Computing kpt #: 259 total cpu time spent up to now is 335.6 secs Computing kpt #: 260 total cpu time spent up to now is 336.6 secs Computing kpt #: 261 total cpu time spent up to now is 337.7 secs Computing kpt #: 262 total cpu time spent up to now is 338.7 secs Computing kpt #: 263 total cpu time spent up to now is 339.7 secs Computing kpt #: 264 total cpu time spent up to now is 340.7 secs Computing kpt #: 265 total cpu time spent up to now is 341.7 secs Computing kpt #: 266 total cpu time spent up to now is 342.6 secs Computing kpt #: 267 total cpu time spent up to now is 343.6 secs Computing kpt #: 268 total cpu time spent up to now is 344.6 secs Computing kpt #: 269 total cpu time spent up to now is 345.6 secs Computing kpt #: 270 total cpu time spent up to now is 346.6 secs Computing kpt #: 271 total cpu time spent up to now is 347.7 secs Computing kpt #: 272 total cpu time spent up to now is 348.7 secs Computing kpt #: 273 total cpu time spent up to now is 349.7 secs Computing kpt #: 274 total cpu time spent up to now is 350.8 secs Computing kpt #: 275 total cpu time spent up to now is 351.9 secs Computing kpt #: 276 total cpu time spent up to now is 353.1 secs Computing kpt #: 277 total cpu time spent up to now is 354.4 secs Computing kpt #: 278 total cpu time spent up to now is 355.8 secs Computing kpt #: 279 total cpu time spent up to now is 357.2 secs Computing kpt #: 280 total cpu time spent up to now is 358.6 secs Computing kpt #: 281 total cpu time spent up to now is 360.0 secs Computing kpt #: 282 total cpu time spent up to now is 361.4 secs ethr = 2.78E-08, avg # of iterations = 43.3 total cpu time spent up to now is 361.4 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 11705 PWs) bands (ev): -14.2682 -14.2682 -14.0137 -14.0137 -6.9734 -6.9734 -3.2211 -3.2211 -2.6949 -2.6949 -1.9143 -1.9143 -1.8108 -1.8108 -1.2458 -1.2458 -1.1626 -1.1626 0.2608 0.2608 1.3259 1.3259 3.7246 3.7246 3.7880 3.7880 3.8922 3.8922 3.9683 3.9683 4.7800 4.7800 4.9747 4.9747 5.6533 5.6533 8.8426 8.8426 9.7721 9.7721 10.1243 10.1243 10.4663 10.4663 k = 0.0152 0.0087-0.0000 ( 11697 PWs) bands (ev): -14.2680 -14.2680 -14.0138 -14.0138 -6.9736 -6.9736 -3.2209 -3.2209 -2.6953 -2.6953 -1.9143 -1.9143 -1.8107 -1.8107 -1.2459 -1.2459 -1.1628 -1.1628 0.2611 0.2611 1.3263 1.3263 3.7239 3.7239 3.7882 3.7882 3.8920 3.8920 3.9685 3.9685 4.7822 4.7822 4.9748 4.9748 5.6533 5.6533 8.8431 8.8431 9.7511 9.7511 10.1333 10.1333 10.4649 10.4649 k = 0.0303 0.0175-0.0000 ( 11699 PWs) bands (ev): -14.2676 -14.2676 -14.0142 -14.0142 -6.9740 -6.9740 -3.2206 -3.2206 -2.6965 -2.6965 -1.9140 -1.9140 -1.8105 -1.8105 -1.2462 -1.2462 -1.1637 -1.1637 0.2619 0.2619 1.3275 1.3275 3.7219 3.7219 3.7888 3.7888 3.8915 3.8915 3.9693 3.9693 4.7884 4.7884 4.9748 4.9748 5.6533 5.6533 8.8445 8.8445 9.6972 9.6972 10.1503 10.1503 10.4642 10.4642 k = 0.0455 0.0262-0.0000 ( 11717 PWs) bands (ev): -14.2669 -14.2669 -14.0148 -14.0148 -6.9749 -6.9749 -3.2201 -3.2201 -2.6984 -2.6984 -1.9136 -1.9136 -1.8101 -1.8101 -1.2467 -1.2467 -1.1651 -1.1651 0.2632 0.2632 1.3296 1.3296 3.7186 3.7186 3.7897 3.7897 3.8909 3.8909 3.9706 3.9706 4.7986 4.7986 4.9749 4.9749 5.6533 5.6533 8.8469 8.8469 9.6250 9.6250 10.1585 10.1585 10.4708 10.4708 k = 0.0606 0.0350-0.0000 ( 11711 PWs) bands (ev): -14.2658 -14.2658 -14.0156 -14.0156 -6.9760 -6.9760 -3.2193 -3.2193 -2.7012 -2.7012 -1.9130 -1.9130 -1.8096 -1.8096 -1.2474 -1.2474 -1.1670 -1.1670 0.2651 0.2651 1.3325 1.3325 3.7143 3.7143 3.7908 3.7908 3.8903 3.8903 3.9723 3.9723 4.8124 4.8124 4.9751 4.9751 5.6533 5.6533 8.8501 8.8501 9.5445 9.5445 10.1502 10.1502 10.4876 10.4876 k = 0.0758 0.0437-0.0000 ( 11703 PWs) bands (ev): -14.2645 -14.2645 -14.0166 -14.0166 -6.9774 -6.9774 -3.2183 -3.2183 -2.7046 -2.7046 -1.9122 -1.9122 -1.8089 -1.8089 -1.2484 -1.2484 -1.1695 -1.1695 0.2674 0.2674 1.3362 1.3362 3.7090 3.7090 3.7921 3.7921 3.8900 3.8900 3.9745 3.9745 4.8294 4.8294 4.9752 4.9752 5.6533 5.6533 8.8542 8.8542 9.4609 9.4609 10.1274 10.1274 10.5121 10.5121 k = 0.0909 0.0525-0.0000 ( 11695 PWs) bands (ev): -14.2630 -14.2630 -14.0179 -14.0179 -6.9791 -6.9791 -3.2170 -3.2170 -2.7087 -2.7087 -1.9112 -1.9112 -1.8080 -1.8080 -1.2498 -1.2498 -1.1724 -1.1724 0.2702 0.2702 1.3407 1.3407 3.7032 3.7032 3.7934 3.7934 3.8902 3.8902 3.9770 3.9770 4.8489 4.8489 4.9754 4.9754 5.6531 5.6531 8.8592 8.8592 9.3776 9.3776 10.0953 10.0953 10.5404 10.5404 k = 0.1061 0.0612-0.0000 ( 11687 PWs) bands (ev): -14.2611 -14.2611 -14.0194 -14.0194 -6.9812 -6.9812 -3.2155 -3.2155 -2.7135 -2.7135 -1.9101 -1.9101 -1.8069 -1.8069 -1.2516 -1.2516 -1.1758 -1.1758 0.2734 0.2734 1.3460 1.3460 3.6969 3.6969 3.7947 3.7947 3.8910 3.8910 3.9800 3.9800 4.8705 4.8705 4.9757 4.9757 5.6528 5.6528 8.8648 8.8648 9.2963 9.2963 10.0581 10.0581 10.5702 10.5702 k = 0.1212 0.0700-0.0000 ( 11684 PWs) bands (ev): -14.2590 -14.2590 -14.0212 -14.0212 -6.9834 -6.9834 -3.2138 -3.2138 -2.7189 -2.7189 -1.9087 -1.9087 -1.8056 -1.8056 -1.2540 -1.2540 -1.1796 -1.1796 0.2769 0.2769 1.3519 1.3519 3.6906 3.6906 3.7960 3.7960 3.8926 3.8926 3.9832 3.9832 4.8934 4.8934 4.9762 4.9762 5.6523 5.6523 8.8710 8.8710 9.2186 9.2186 10.0186 10.0186 10.6004 10.6004 k = 0.1364 0.0787-0.0000 ( 11678 PWs) bands (ev): -14.2567 -14.2567 -14.0231 -14.0231 -6.9859 -6.9859 -3.2117 -3.2117 -2.7249 -2.7249 -1.9071 -1.9071 -1.8041 -1.8041 -1.2569 -1.2569 -1.1836 -1.1836 0.2807 0.2807 1.3586 1.3586 3.6845 3.6845 3.7972 3.7972 3.8950 3.8950 3.9868 3.9868 4.9167 4.9167 4.9772 4.9772 5.6516 5.6516 8.8776 8.8776 9.1454 9.1454 9.9784 9.9784 10.6306 10.6306 k = 0.1515 0.0875-0.0000 ( 11668 PWs) bands (ev): -14.2540 -14.2540 -14.0253 -14.0253 -6.9887 -6.9887 -3.2094 -3.2094 -2.7313 -2.7313 -1.9054 -1.9054 -1.8022 -1.8022 -1.2607 -1.2607 -1.1879 -1.1879 0.2847 0.2847 1.3659 1.3659 3.6788 3.6788 3.7984 3.7984 3.8981 3.8981 3.9907 3.9907 4.9387 4.9387 4.9798 4.9798 5.6506 5.6506 8.8842 8.8842 9.0778 9.0778 9.9385 9.9385 10.6605 10.6605 k = 0.1667 0.0962-0.0000 ( 11670 PWs) bands (ev): -14.2512 -14.2512 -14.0277 -14.0277 -6.9917 -6.9917 -3.2069 -3.2069 -2.7383 -2.7383 -1.9034 -1.9034 -1.8001 -1.8001 -1.2653 -1.2653 -1.1922 -1.1922 0.2889 0.2889 1.3738 1.3738 3.6740 3.6740 3.7996 3.7996 3.9020 3.9020 3.9948 3.9948 4.9550 4.9550 4.9881 4.9881 5.6492 5.6492 8.8894 8.8894 9.0175 9.0175 9.8997 9.8997 10.6896 10.6896 k = 0.1818 0.1050-0.0000 ( 11668 PWs) bands (ev): -14.2481 -14.2481 -14.0302 -14.0302 -6.9948 -6.9948 -3.2040 -3.2040 -2.7456 -2.7456 -1.9013 -1.9013 -1.7976 -1.7976 -1.2710 -1.2710 -1.1964 -1.1964 0.2932 0.2932 1.3822 1.3822 3.6702 3.6702 3.8006 3.8006 3.9066 3.9066 3.9992 3.9992 4.9618 4.9618 5.0052 5.0052 5.6475 5.6475 8.8893 8.8893 8.9688 8.9688 9.8623 9.8623 10.7173 10.7173 k = 0.1970 0.1137-0.0000 ( 11682 PWs) bands (ev): -14.2448 -14.2448 -14.0330 -14.0330 -6.9981 -6.9981 -3.2008 -3.2008 -2.7534 -2.7534 -1.8990 -1.8990 -1.7946 -1.7946 -1.2778 -1.2778 -1.2005 -1.2005 0.2976 0.2976 1.3910 1.3910 3.6677 3.6677 3.8016 3.8016 3.9117 3.9117 4.0037 4.0037 4.9632 4.9632 5.0267 5.0267 5.6453 5.6453 8.8719 8.8719 8.9437 8.9437 9.8266 9.8266 10.7428 10.7428 k = 0.2121 0.1225-0.0000 ( 11700 PWs) bands (ev): -14.2414 -14.2414 -14.0359 -14.0359 -7.0015 -7.0015 -3.1973 -3.1973 -2.7614 -2.7614 -1.8967 -1.8967 -1.7912 -1.7912 -1.2858 -1.2858 -1.2043 -1.2043 0.3020 0.3020 1.4003 1.4003 3.6665 3.6665 3.8025 3.8025 3.9175 3.9175 4.0083 4.0083 4.9627 4.9627 5.0488 5.0488 5.6427 5.6427 8.8377 8.8377 8.9417 8.9417 9.7928 9.7928 10.7651 10.7651 k = 0.2273 0.1312-0.0000 ( 11698 PWs) bands (ev): -14.2377 -14.2377 -14.0390 -14.0390 -7.0050 -7.0050 -3.1936 -3.1936 -2.7697 -2.7697 -1.8943 -1.8943 -1.7872 -1.7872 -1.2950 -1.2950 -1.2078 -1.2078 0.3062 0.3062 1.4098 1.4098 3.6668 3.6668 3.8033 3.8033 3.9237 3.9237 4.0129 4.0129 4.9611 4.9611 5.0701 5.0701 5.6397 5.6397 8.8017 8.8017 8.9478 8.9478 9.7610 9.7610 10.7832 10.7832 k = 0.2424 0.1400-0.0000 ( 11692 PWs) bands (ev): -14.2339 -14.2339 -14.0423 -14.0423 -7.0085 -7.0085 -3.1895 -3.1895 -2.7782 -2.7782 -1.8920 -1.8920 -1.7826 -1.7826 -1.3054 -1.3054 -1.2109 -1.2109 0.3104 0.3104 1.4195 1.4195 3.6687 3.6687 3.8040 3.8040 3.9303 3.9303 4.0175 4.0175 4.9589 4.9589 5.0902 5.0902 5.6362 5.6362 8.7694 8.7694 8.9563 8.9563 9.7314 9.7314 10.7962 10.7962 k = 0.2576 0.1487-0.0000 ( 11680 PWs) bands (ev): -14.2299 -14.2299 -14.0457 -14.0457 -7.0121 -7.0121 -3.1852 -3.1852 -2.7868 -2.7868 -1.8897 -1.8897 -1.7773 -1.7773 -1.3170 -1.3170 -1.2137 -1.2137 0.3144 0.3144 1.4294 1.4294 3.6721 3.6721 3.8046 3.8046 3.9373 3.9373 4.0221 4.0221 4.9562 4.9562 5.1086 5.1086 5.6323 5.6323 8.7420 8.7420 8.9657 8.9657 9.7039 9.7039 10.8037 10.8037 k = 0.2727 0.1575-0.0000 ( 11686 PWs) bands (ev): -14.2258 -14.2258 -14.0492 -14.0492 -7.0157 -7.0157 -3.1806 -3.1806 -2.7956 -2.7956 -1.8876 -1.8876 -1.7713 -1.7713 -1.3297 -1.3297 -1.2163 -1.2163 0.3183 0.3183 1.4393 1.4393 3.6771 3.6771 3.8051 3.8051 3.9445 3.9445 4.0266 4.0266 4.9530 4.9530 5.1253 5.1253 5.6279 5.6279 8.7196 8.7196 8.9753 8.9753 9.6786 9.6786 10.8062 10.8062 k = 0.2879 0.1662-0.0000 ( 11692 PWs) bands (ev): -14.2216 -14.2216 -14.0528 -14.0528 -7.0193 -7.0193 -3.1758 -3.1758 -2.8043 -2.8043 -1.8856 -1.8856 -1.7644 -1.7644 -1.3432 -1.3432 -1.2186 -1.2186 0.3219 0.3219 1.4491 1.4491 3.6835 3.6835 3.8054 3.8054 3.9518 3.9518 4.0309 4.0309 4.9493 4.9493 5.1402 5.1402 5.6233 5.6233 8.7020 8.7020 8.9849 8.9849 9.6554 9.6554 10.8048 10.8048 k = 0.3030 0.1750-0.0000 ( 11700 PWs) bands (ev): -14.2173 -14.2173 -14.0566 -14.0566 -7.0228 -7.0228 -3.1708 -3.1708 -2.8131 -2.8131 -1.8838 -1.8838 -1.7568 -1.7568 -1.3577 -1.3577 -1.2206 -1.2206 0.3253 0.3253 1.4587 1.4587 3.6912 3.6912 3.8057 3.8057 3.9590 3.9590 4.0350 4.0350 4.9453 4.9453 5.1533 5.1533 5.6183 5.6183 8.6890 8.6890 8.9942 8.9942 9.6344 9.6344 10.8012 10.8012 k = 0.3182 0.1837-0.0000 ( 11698 PWs) bands (ev): -14.2129 -14.2129 -14.0604 -14.0604 -7.0262 -7.0262 -3.1656 -3.1656 -2.8218 -2.8218 -1.8822 -1.8822 -1.7483 -1.7483 -1.3729 -1.3729 -1.2225 -1.2225 0.3284 0.3284 1.4680 1.4680 3.7000 3.7000 3.8060 3.8060 3.9662 3.9662 4.0388 4.0388 4.9410 4.9410 5.1645 5.1645 5.6131 5.6131 8.6799 8.6799 9.0029 9.0029 9.6154 9.6154 10.7975 10.7975 k = 0.3333 0.1925-0.0000 ( 11698 PWs) bands (ev): -14.2086 -14.2086 -14.0643 -14.0643 -7.0295 -7.0295 -3.1603 -3.1603 -2.8303 -2.8303 -1.8808 -1.8808 -1.7390 -1.7390 -1.3887 -1.3887 -1.2241 -1.2241 0.3313 0.3313 1.4770 1.4770 3.7098 3.7098 3.8062 3.8062 3.9730 3.9730 4.0425 4.0425 4.9364 4.9364 5.1740 5.1740 5.6079 5.6079 8.6743 8.6743 9.0111 9.0111 9.5985 9.5985 10.7955 10.7955 k = 0.3485 0.2012-0.0000 ( 11686 PWs) bands (ev): -14.2042 -14.2042 -14.0681 -14.0681 -7.0326 -7.0326 -3.1550 -3.1550 -2.8386 -2.8386 -1.8796 -1.8796 -1.7288 -1.7288 -1.4050 -1.4050 -1.2256 -1.2256 0.3339 0.3339 1.4855 1.4855 3.7202 3.7202 3.8064 3.8064 3.9795 3.9795 4.0459 4.0459 4.9317 4.9317 5.1819 5.1819 5.6026 5.6026 8.6716 8.6716 9.0184 9.0184 9.5834 9.5834 10.7969 10.7969 k = 0.3636 0.2099-0.0000 ( 11694 PWs) bands (ev): -14.1999 -14.1999 -14.0720 -14.0720 -7.0355 -7.0355 -3.1496 -3.1496 -2.8466 -2.8466 -1.8787 -1.8787 -1.7179 -1.7179 -1.4217 -1.4217 -1.2269 -1.2269 0.3362 0.3362 1.4935 1.4935 3.7309 3.7309 3.8067 3.8067 3.9853 3.9853 4.0491 4.0491 4.9270 4.9270 5.1883 5.1883 5.5974 5.5974 8.6712 8.6712 9.0249 9.0249 9.5702 9.5702 10.8030 10.8030 k = 0.3788 0.2187-0.0000 ( 11708 PWs) bands (ev): -14.1957 -14.1957 -14.0758 -14.0758 -7.0381 -7.0381 -3.1444 -3.1444 -2.8542 -2.8542 -1.8779 -1.8779 -1.7062 -1.7062 -1.4388 -1.4388 -1.2281 -1.2281 0.3382 0.3382 1.5009 1.5009 3.7417 3.7417 3.8072 3.8072 3.9905 3.9905 4.0521 4.0521 4.9222 4.9222 5.1934 5.1934 5.5924 5.5924 8.6725 8.6725 9.0304 9.0304 9.5587 9.5587 10.8146 10.8146 k = 0.3939 0.2274-0.0000 ( 11712 PWs) bands (ev): -14.1916 -14.1916 -14.0794 -14.0794 -7.0406 -7.0406 -3.1394 -3.1394 -2.8612 -2.8612 -1.8772 -1.8772 -1.6939 -1.6939 -1.4560 -1.4560 -1.2292 -1.2292 0.3400 0.3400 1.5075 1.5075 3.7520 3.7520 3.8079 3.8079 3.9949 3.9949 4.0549 4.0549 4.9177 4.9177 5.1974 5.1974 5.5877 5.5877 8.6749 8.6749 9.0350 9.0350 9.5489 9.5489 10.8321 10.8321 k = 0.4091 0.2362-0.0000 ( 11712 PWs) bands (ev): -14.1878 -14.1878 -14.0829 -14.0829 -7.0427 -7.0427 -3.1347 -3.1347 -2.8677 -2.8677 -1.8767 -1.8767 -1.6809 -1.6809 -1.4732 -1.4732 -1.2301 -1.2301 0.3415 0.3415 1.5134 1.5134 3.7615 3.7615 3.8091 3.8091 3.9984 3.9984 4.0575 4.0575 4.9135 4.9135 5.2004 5.2004 5.5834 5.5834 8.6781 8.6781 9.0387 9.0387 9.5406 9.5406 10.8553 10.8553 k = 0.4242 0.2449-0.0000 ( 11718 PWs) bands (ev): -14.1843 -14.1843 -14.0861 -14.0861 -7.0446 -7.0446 -3.1305 -3.1305 -2.8735 -2.8735 -1.8763 -1.8763 -1.6675 -1.6675 -1.4903 -1.4903 -1.2308 -1.2308 0.3428 0.3428 1.5185 1.5185 3.7696 3.7696 3.8108 3.8108 4.0011 4.0011 4.0599 4.0599 4.9096 4.9096 5.2027 5.2027 5.5795 5.5795 8.6815 8.6815 9.0415 9.0415 9.5338 9.5338 10.8835 10.8835 k = 0.4394 0.2537-0.0000 ( 11712 PWs) bands (ev): -14.1812 -14.1812 -14.0890 -14.0890 -7.0462 -7.0462 -3.1267 -3.1267 -2.8785 -2.8785 -1.8761 -1.8761 -1.6539 -1.6539 -1.5071 -1.5071 -1.2314 -1.2314 0.3438 0.3438 1.5228 1.5228 3.7760 3.7760 3.8130 3.8130 4.0030 4.0030 4.0620 4.0620 4.9063 4.9063 5.2043 5.2043 5.5763 5.5763 8.6847 8.6847 9.0436 9.0436 9.5284 9.5284 10.9152 10.9152 k = 0.4545 0.2624-0.0000 ( 11700 PWs) bands (ev): -14.1787 -14.1787 -14.0913 -14.0913 -7.0474 -7.0474 -3.1237 -3.1237 -2.8825 -2.8825 -1.8759 -1.8759 -1.6403 -1.6403 -1.5231 -1.5231 -1.2319 -1.2319 0.3446 0.3446 1.5261 1.5261 3.7805 3.7805 3.8157 3.8157 4.0042 4.0042 4.0637 4.0637 4.9036 4.9036 5.2055 5.2055 5.5737 5.5737 8.6876 8.6876 9.0450 9.0450 9.5242 9.5242 10.9477 10.9477 k = 0.4697 0.2712-0.0000 ( 11688 PWs) bands (ev): -14.1767 -14.1767 -14.0931 -14.0931 -7.0483 -7.0483 -3.1214 -3.1214 -2.8854 -2.8854 -1.8757 -1.8757 -1.6274 -1.6274 -1.5377 -1.5377 -1.2323 -1.2323 0.3452 0.3452 1.5285 1.5285 3.7834 3.7834 3.8181 3.8181 4.0049 4.0049 4.0651 4.0651 4.9016 4.9016 5.2062 5.2062 5.5717 5.5717 8.6898 8.6898 9.0459 9.0459 9.5213 9.5213 10.9771 10.9771 k = 0.4848 0.2799-0.0000 ( 11690 PWs) bands (ev): -14.1755 -14.1755 -14.0943 -14.0943 -7.0488 -7.0488 -3.1200 -3.1200 -2.8872 -2.8872 -1.8756 -1.8756 -1.6170 -1.6170 -1.5492 -1.5492 -1.2325 -1.2325 0.3455 0.3455 1.5300 1.5300 3.7850 3.7850 3.8199 3.8199 4.0053 4.0053 4.0659 4.0659 4.9004 4.9004 5.2066 5.2066 5.5706 5.5706 8.6911 8.6911 9.0465 9.0465 9.5195 9.5195 10.9982 10.9982 k = 0.5000 0.2887-0.0000 ( 11690 PWs) bands (ev): -14.1751 -14.1751 -14.0947 -14.0947 -7.0490 -7.0490 -3.1195 -3.1195 -2.8879 -2.8879 -1.8756 -1.8756 -1.6127 -1.6127 -1.5539 -1.5539 -1.2326 -1.2326 0.3456 0.3456 1.5304 1.5304 3.7855 3.7855 3.8206 3.8206 4.0054 4.0054 4.0662 4.0662 4.9000 4.9000 5.2067 5.2067 5.5702 5.5702 8.6916 8.6916 9.0466 9.0466 9.5190 9.5190 11.0060 11.0060 k = 0.5000 0.2887-0.0000 ( 11690 PWs) bands (ev): -14.1751 -14.1751 -14.0947 -14.0947 -7.0490 -7.0490 -3.1195 -3.1195 -2.8879 -2.8879 -1.8756 -1.8756 -1.6127 -1.6127 -1.5539 -1.5539 -1.2326 -1.2326 0.3456 0.3456 1.5304 1.5304 3.7855 3.7855 3.8206 3.8206 4.0054 4.0054 4.0662 4.0662 4.9000 4.9000 5.2067 5.2067 5.5702 5.5702 8.6916 8.6916 9.0466 9.0466 9.5190 9.5190 11.0060 11.0060 k = 0.4912 0.3039-0.0000 ( 11694 PWs) bands (ev): -14.1750 -14.1750 -14.0948 -14.0948 -7.0490 -7.0490 -3.1192 -3.1192 -2.8882 -2.8882 -1.8752 -1.8752 -1.6128 -1.6128 -1.5539 -1.5539 -1.2331 -1.2331 0.3456 0.3456 1.5309 1.5309 3.7842 3.7842 3.8214 3.8214 4.0058 4.0058 4.0667 4.0667 4.9001 4.9001 5.2063 5.2063 5.5699 5.5699 8.6920 8.6920 9.0464 9.0464 9.5221 9.5221 11.0016 11.0016 k = 0.4825 0.3191-0.0000 ( 11696 PWs) bands (ev): -14.1746 -14.1746 -14.0951 -14.0951 -7.0493 -7.0493 -3.1181 -3.1181 -2.8894 -2.8894 -1.8741 -1.8741 -1.6132 -1.6132 -1.5537 -1.5537 -1.2347 -1.2347 0.3456 0.3456 1.5324 1.5324 3.7808 3.7808 3.8235 3.8235 4.0069 4.0069 4.0682 4.0682 4.9003 4.9003 5.2049 5.2049 5.5689 5.5689 8.6933 8.6933 9.0457 9.0457 9.5317 9.5317 10.9886 10.9886 k = 0.4737 0.3343-0.0000 ( 11692 PWs) bands (ev): -14.1740 -14.1740 -14.0957 -14.0957 -7.0496 -7.0496 -3.1163 -3.1163 -2.8914 -2.8914 -1.8721 -1.8721 -1.6139 -1.6139 -1.5536 -1.5536 -1.2372 -1.2372 0.3455 0.3455 1.5349 1.5349 3.7760 3.7760 3.8262 3.8262 4.0088 4.0088 4.0705 4.0705 4.9007 4.9007 5.2027 5.2027 5.5674 5.5674 8.6954 8.6954 9.0444 9.0444 9.5475 9.5475 10.9684 10.9684 k = 0.4649 0.3494-0.0000 ( 11700 PWs) bands (ev): -14.1731 -14.1731 -14.0965 -14.0965 -7.0501 -7.0501 -3.1137 -3.1137 -2.8941 -2.8941 -1.8695 -1.8695 -1.6148 -1.6148 -1.5534 -1.5534 -1.2407 -1.2407 0.3454 0.3454 1.5382 1.5382 3.7704 3.7704 3.8290 3.8290 4.0115 4.0115 4.0735 4.0735 4.9013 4.9013 5.1998 5.1998 5.5654 5.5654 8.6985 8.6985 9.0425 9.0425 9.5695 9.5695 10.9424 10.9424 k = 0.4561 0.3646-0.0000 ( 11704 PWs) bands (ev): -14.1720 -14.1720 -14.0975 -14.0975 -7.0507 -7.0507 -3.1105 -3.1105 -2.8976 -2.8976 -1.8661 -1.8661 -1.6159 -1.6159 -1.5533 -1.5533 -1.2451 -1.2451 0.3453 0.3453 1.5423 1.5423 3.7645 3.7645 3.8315 3.8315 4.0149 4.0149 4.0771 4.0771 4.9019 4.9019 5.1961 5.1961 5.5628 5.5628 8.7025 8.7025 9.0400 9.0400 9.5975 9.5975 10.9122 10.9122 k = 0.4474 0.3798-0.0000 ( 11710 PWs) bands (ev): -14.1706 -14.1706 -14.0988 -14.0988 -7.0514 -7.0514 -3.1066 -3.1066 -2.9018 -2.9018 -1.8621 -1.8621 -1.6172 -1.6172 -1.5532 -1.5532 -1.2502 -1.2502 0.3452 0.3452 1.5470 1.5470 3.7586 3.7586 3.8337 3.8337 4.0190 4.0190 4.0811 4.0811 4.9026 4.9026 5.1918 5.1918 5.5598 5.5598 8.7076 8.7076 9.0366 9.0366 9.6312 9.6312 10.8791 10.8791 k = 0.4386 0.3950-0.0000 ( 11720 PWs) bands (ev): -14.1690 -14.1690 -14.1003 -14.1003 -7.0522 -7.0522 -3.1020 -3.1020 -2.9067 -2.9067 -1.8576 -1.8576 -1.6186 -1.6186 -1.5532 -1.5532 -1.2559 -1.2559 0.3451 0.3451 1.5523 1.5523 3.7527 3.7527 3.8355 3.8355 4.0239 4.0239 4.0852 4.0852 4.9034 4.9034 5.1871 5.1871 5.5565 5.5565 8.7137 8.7137 9.0324 9.0324 9.6704 9.6704 10.8442 10.8442 k = 0.4298 0.4102-0.0000 ( 11714 PWs) bands (ev): -14.1672 -14.1672 -14.1020 -14.1020 -7.0531 -7.0531 -3.0967 -3.0967 -2.9122 -2.9122 -1.8525 -1.8525 -1.6200 -1.6200 -1.5535 -1.5535 -1.2620 -1.2620 0.3449 0.3449 1.5580 1.5580 3.7472 3.7472 3.8369 3.8369 4.0293 4.0293 4.0894 4.0894 4.9041 4.9041 5.1820 5.1820 5.5528 5.5528 8.7209 8.7209 9.0271 9.0271 9.7149 9.7149 10.8083 10.8083 k = 0.4211 0.4254-0.0000 ( 11713 PWs) bands (ev): -14.1652 -14.1652 -14.1039 -14.1039 -7.0540 -7.0540 -3.0909 -3.0909 -2.9184 -2.9184 -1.8471 -1.8471 -1.6213 -1.6213 -1.5541 -1.5541 -1.2684 -1.2684 0.3448 0.3448 1.5639 1.5639 3.7421 3.7421 3.8381 3.8381 4.0352 4.0352 4.0933 4.0933 4.9049 4.9049 5.1768 5.1768 5.5491 5.5491 8.7293 8.7293 9.0207 9.0207 9.7644 9.7644 10.7719 10.7719 k = 0.4123 0.4406-0.0000 ( 11709 PWs) bands (ev): -14.1629 -14.1629 -14.1060 -14.1060 -7.0549 -7.0549 -3.0845 -3.0845 -2.9252 -2.9252 -1.8415 -1.8415 -1.6225 -1.6225 -1.5551 -1.5551 -1.2748 -1.2748 0.3447 0.3447 1.5699 1.5699 3.7375 3.7375 3.8390 3.8390 4.0414 4.0414 4.0969 4.0969 4.9056 4.9056 5.1715 5.1715 5.5452 5.5452 8.7390 8.7390 9.0131 9.0131 9.8185 9.8185 10.7352 10.7352 k = 0.4035 0.4558-0.0000 ( 11707 PWs) bands (ev): -14.1604 -14.1604 -14.1084 -14.1084 -7.0559 -7.0559 -3.0775 -3.0775 -2.9325 -2.9325 -1.8357 -1.8357 -1.6234 -1.6234 -1.5565 -1.5565 -1.2811 -1.2811 0.3446 0.3446 1.5759 1.5759 3.7334 3.7334 3.8398 3.8398 4.0478 4.0478 4.1000 4.1000 4.9062 4.9062 5.1664 5.1664 5.5413 5.5413 8.7498 8.7498 9.0043 9.0043 9.8767 9.8767 10.6984 10.6985 k = 0.3947 0.4710-0.0000 ( 11701 PWs) bands (ev): -14.1577 -14.1577 -14.1109 -14.1109 -7.0568 -7.0568 -3.0701 -3.0701 -2.9403 -2.9403 -1.8300 -1.8300 -1.6239 -1.6239 -1.5585 -1.5585 -1.2872 -1.2872 0.3445 0.3445 1.5815 1.5815 3.7299 3.7299 3.8405 3.8405 4.0544 4.0544 4.1024 4.1024 4.9066 4.9066 5.1615 5.1615 5.5376 5.5376 8.7617 8.7617 8.9943 8.9943 9.9387 9.9387 10.6618 10.6618 k = 0.3860 0.4862-0.0000 ( 11707 PWs) bands (ev): -14.1548 -14.1548 -14.1137 -14.1137 -7.0577 -7.0577 -3.0621 -3.0621 -2.9486 -2.9486 -1.8245 -1.8245 -1.6239 -1.6239 -1.5612 -1.5612 -1.2927 -1.2927 0.3444 0.3444 1.5868 1.5868 3.7270 3.7270 3.8411 3.8411 4.0610 4.0610 4.1042 4.1042 4.9069 4.9069 5.1570 5.1570 5.5340 5.5340 8.7748 8.7748 8.9831 8.9831 10.0039 10.0039 10.6254 10.6254 k = 0.3772 0.5014-0.0000 ( 11711 PWs) bands (ev): -14.1518 -14.1518 -14.1166 -14.1166 -7.0585 -7.0585 -3.0537 -3.0537 -2.9573 -2.9573 -1.8195 -1.8195 -1.6231 -1.6231 -1.5645 -1.5645 -1.2976 -1.2976 0.3443 0.3443 1.5916 1.5916 3.7247 3.7247 3.8417 3.8417 4.0675 4.0675 4.1051 4.1051 4.9071 4.9071 5.1530 5.1530 5.5308 5.5308 8.7888 8.7888 8.9709 8.9709 10.0712 10.0712 10.5898 10.5898 k = 0.3684 0.5166-0.0000 ( 11703 PWs) bands (ev): -14.1485 -14.1485 -14.1197 -14.1197 -7.0592 -7.0592 -3.0450 -3.0450 -2.9663 -2.9663 -1.8150 -1.8150 -1.6214 -1.6214 -1.5685 -1.5685 -1.3018 -1.3018 0.3443 0.3443 1.5957 1.5957 3.7229 3.7229 3.8423 3.8423 4.0738 4.0738 4.1051 4.1051 4.9072 4.9072 5.1496 5.1496 5.5280 5.5280 8.8034 8.8034 8.9579 8.9579 10.1394 10.1394 10.5559 10.5559 k = 0.3596 0.5318-0.0000 ( 11711 PWs) bands (ev): -14.1451 -14.1451 -14.1231 -14.1231 -7.0598 -7.0598 -3.0359 -3.0359 -2.9756 -2.9756 -1.8114 -1.8114 -1.6189 -1.6189 -1.5731 -1.5731 -1.3051 -1.3051 0.3443 0.3443 1.5990 1.5990 3.7216 3.7216 3.8428 3.8428 4.0797 4.0797 4.1041 4.1041 4.9072 4.9072 5.1470 5.1470 5.5257 5.5257 8.8182 8.8182 8.9446 8.9446 10.2057 10.2057 10.5254 10.5254 k = 0.3509 0.5470-0.0000 ( 11719 PWs) bands (ev): -14.1416 -14.1416 -14.1266 -14.1266 -7.0603 -7.0603 -3.0267 -3.0267 -2.9851 -2.9851 -1.8088 -1.8088 -1.6155 -1.6155 -1.5781 -1.5781 -1.3074 -1.3074 0.3442 0.3442 1.6014 1.6014 3.7207 3.7207 3.8432 3.8432 4.0853 4.0853 4.1023 4.1023 4.9071 4.9071 5.1450 5.1450 5.5239 5.5239 8.8323 8.8323 8.9317 8.9317 10.2644 10.2644 10.5019 10.5019 k = 0.3421 0.5622-0.0000 ( 11719 PWs) bands (ev): -14.1379 -14.1379 -14.1302 -14.1302 -7.0606 -7.0606 -3.0176 -3.0176 -2.9942 -2.9942 -1.8072 -1.8072 -1.6119 -1.6119 -1.5827 -1.5827 -1.3088 -1.3088 0.3442 0.3442 1.6029 1.6029 3.7203 3.7203 3.8435 3.8435 4.0902 4.0902 4.0996 4.0996 4.9070 4.9070 5.1439 5.1439 5.5229 5.5229 8.8436 8.8436 8.9212 8.9212 10.3051 10.3051 10.4910 10.4910 k = 0.3333 0.5774-0.0000 ( 11727 PWs) bands (ev): -14.1342 -14.1342 -14.1339 -14.1339 -7.0607 -7.0607 -3.0119 -3.0119 -3.0000 -3.0000 -1.8067 -1.8067 -1.6100 -1.6100 -1.5849 -1.5849 -1.3093 -1.3093 0.3442 0.3442 1.6034 1.6034 3.7202 3.7202 3.8437 3.8437 4.0933 4.0933 4.0973 4.0973 4.9069 4.9069 5.1435 5.1435 5.5225 5.5225 8.8484 8.8484 8.9168 8.9168 10.3181 10.3181 10.4913 10.4913 k = 0.3333 0.5774-0.0000 ( 11727 PWs) bands (ev): -14.1342 -14.1342 -14.1339 -14.1339 -7.0607 -7.0607 -3.0119 -3.0119 -3.0000 -3.0000 -1.8067 -1.8067 -1.6100 -1.6100 -1.5849 -1.5849 -1.3093 -1.3093 0.3442 0.3442 1.6034 1.6034 3.7202 3.7202 3.8437 3.8437 4.0933 4.0933 4.0973 4.0973 4.9069 4.9069 5.1435 5.1435 5.5225 5.5225 8.8484 8.8484 8.9168 8.9168 10.3181 10.3181 10.4913 10.4913 k = 0.3246 0.5622-0.0000 ( 11725 PWs) bands (ev): -14.1380 -14.1380 -14.1301 -14.1301 -7.0605 -7.0605 -3.0178 -3.0178 -2.9941 -2.9941 -1.8072 -1.8072 -1.6125 -1.6125 -1.5821 -1.5821 -1.3088 -1.3088 0.3442 0.3442 1.6029 1.6029 3.7203 3.7203 3.8435 3.8435 4.0901 4.0901 4.0997 4.0997 4.9070 4.9070 5.1439 5.1439 5.5229 5.5229 8.8434 8.8434 8.9214 8.9214 10.3096 10.3096 10.4834 10.4834 k = 0.3158 0.5470-0.0000 ( 11721 PWs) bands (ev): -14.1421 -14.1421 -14.1260 -14.1260 -7.0602 -7.0602 -3.0273 -3.0273 -2.9844 -2.9844 -1.8086 -1.8086 -1.6187 -1.6187 -1.5748 -1.5748 -1.3075 -1.3075 0.3442 0.3442 1.6014 1.6014 3.7205 3.7205 3.8431 3.8431 4.0848 4.0848 4.1027 4.1027 4.9073 4.9073 5.1450 5.1450 5.5240 5.5240 8.8310 8.8310 8.9325 8.9325 10.2918 10.2918 10.4574 10.4574 k = 0.3070 0.5318-0.0000 ( 11713 PWs) bands (ev): -14.1464 -14.1464 -14.1219 -14.1219 -7.0597 -7.0597 -3.0373 -3.0373 -2.9741 -2.9741 -1.8109 -1.8109 -1.6268 -1.6268 -1.5650 -1.5650 -1.3055 -1.3055 0.3441 0.3441 1.5987 1.5987 3.7208 3.7208 3.8422 3.8422 4.0786 4.0786 4.1052 4.1052 4.9078 4.9078 5.1467 5.1467 5.5260 5.5260 8.8146 8.8146 8.9464 8.9464 10.2716 10.2716 10.4208 10.4208 k = 0.2982 0.5166-0.0000 ( 11705 PWs) bands (ev): -14.1507 -14.1507 -14.1176 -14.1176 -7.0589 -7.0589 -3.0475 -3.0475 -2.9636 -2.9636 -1.8139 -1.8139 -1.6359 -1.6359 -1.5534 -1.5534 -1.3028 -1.3028 0.3440 0.3440 1.5951 1.5951 3.7210 3.7210 3.8410 3.8410 4.0717 4.0717 4.1068 4.1068 4.9086 4.9086 5.1489 5.1489 5.5288 5.5288 8.7964 8.7964 8.9609 8.9609 10.2515 10.2515 10.3810 10.3810 k = 0.2895 0.5014-0.0000 ( 11713 PWs) bands (ev): -14.1552 -14.1552 -14.1133 -14.1133 -7.0578 -7.0578 -3.0576 -3.0576 -2.9530 -2.9530 -1.8175 -1.8175 -1.6455 -1.6455 -1.5407 -1.5407 -1.2996 -1.2996 0.3439 0.3439 1.5904 1.5904 3.7211 3.7211 3.8392 3.8392 4.0644 4.0644 4.1075 4.1075 4.9098 4.9098 5.1516 5.1516 5.5323 5.5323 8.7772 8.7772 8.9749 8.9749 10.2319 10.2319 10.3430 10.3430 k = 0.2807 0.4862-0.0000 ( 11703 PWs) bands (ev): -14.1597 -14.1597 -14.1090 -14.1090 -7.0565 -7.0565 -3.0676 -3.0676 -2.9422 -2.9422 -1.8214 -1.8214 -1.6555 -1.6555 -1.5272 -1.5272 -1.2958 -1.2958 0.3436 0.3436 1.5848 1.5848 3.7208 3.7208 3.8370 3.8370 4.0567 4.0567 4.1073 4.1073 4.9113 4.9113 5.1545 5.1545 5.5366 5.5366 8.7575 8.7575 8.9877 8.9877 10.2114 10.2114 10.3106 10.3106 k = 0.2719 0.4710-0.0000 ( 11707 PWs) bands (ev): -14.1644 -14.1644 -14.1045 -14.1045 -7.0550 -7.0550 -3.0775 -3.0775 -2.9315 -2.9315 -1.8257 -1.8257 -1.6656 -1.6656 -1.5129 -1.5129 -1.2917 -1.2917 0.3432 0.3432 1.5782 1.5782 3.7202 3.7202 3.8344 3.8344 4.0488 4.0488 4.1063 4.1063 4.9133 4.9133 5.1576 5.1576 5.5415 5.5415 8.7379 8.7379 8.9989 8.9989 10.1873 10.1873 10.2879 10.2879 k = 0.2632 0.4558-0.0000 ( 11699 PWs) bands (ev): -14.1691 -14.1691 -14.1001 -14.1001 -7.0532 -7.0532 -3.0872 -3.0872 -2.9207 -2.9207 -1.8302 -1.8302 -1.6758 -1.6758 -1.4981 -1.4981 -1.2872 -1.2872 0.3427 0.3427 1.5708 1.5708 3.7191 3.7191 3.8314 3.8314 4.0408 4.0408 4.1043 4.1043 4.9156 4.9156 5.1607 5.1607 5.5470 5.5470 8.7186 8.7186 9.0083 9.0083 10.1587 10.1587 10.2768 10.2768 k = 0.2544 0.4406-0.0000 ( 11695 PWs) bands (ev): -14.1738 -14.1738 -14.0957 -14.0957 -7.0511 -7.0511 -3.0966 -3.0966 -2.9100 -2.9100 -1.8348 -1.8348 -1.6859 -1.6859 -1.4829 -1.4829 -1.2825 -1.2825 0.3420 0.3420 1.5627 1.5627 3.7174 3.7174 3.8280 3.8280 4.0327 4.0327 4.1014 4.1014 4.9184 4.9184 5.1635 5.1635 5.5531 5.5531 8.7001 8.7001 9.0155 9.0155 10.1271 10.1271 10.2759 10.2759 k = 0.2456 0.4254-0.0000 ( 11687 PWs) bands (ev): -14.1786 -14.1786 -14.0912 -14.0912 -7.0489 -7.0489 -3.1058 -3.1058 -2.8993 -2.8993 -1.8395 -1.8395 -1.6959 -1.6959 -1.4675 -1.4675 -1.2776 -1.2776 0.3411 0.3411 1.5538 1.5538 3.7151 3.7151 3.8245 3.8245 4.0247 4.0247 4.0977 4.0977 4.9214 4.9214 5.1659 5.1659 5.5596 5.5596 8.6828 8.6828 9.0205 9.0205 10.0948 10.0948 10.2833 10.2833 k = 0.2368 0.4102-0.0000 ( 11687 PWs) bands (ev): -14.1835 -14.1835 -14.0868 -14.0868 -7.0463 -7.0463 -3.1147 -3.1147 -2.8886 -2.8886 -1.8441 -1.8441 -1.7057 -1.7057 -1.4519 -1.4519 -1.2726 -1.2726 0.3400 0.3400 1.5443 1.5443 3.7119 3.7119 3.8210 3.8210 4.0169 4.0169 4.0933 4.0933 4.9248 4.9248 5.1676 5.1676 5.5664 5.5664 8.6672 8.6672 9.0233 9.0233 10.0633 10.0633 10.2973 10.2973 k = 0.2281 0.3950-0.0000 ( 11685 PWs) bands (ev): -14.1883 -14.1883 -14.0824 -14.0824 -7.0436 -7.0436 -3.1233 -3.1233 -2.8781 -2.8781 -1.8487 -1.8487 -1.7152 -1.7152 -1.4363 -1.4363 -1.2675 -1.2675 0.3387 0.3387 1.5342 1.5342 3.7081 3.7081 3.8177 3.8177 4.0091 4.0091 4.0881 4.0881 4.9284 4.9284 5.1685 5.1685 5.5735 5.5735 8.6537 8.6537 9.0239 9.0239 10.0334 10.0334 10.3170 10.3170 k = 0.2193 0.3798-0.0000 ( 11661 PWs) bands (ev): -14.1931 -14.1931 -14.0780 -14.0780 -7.0407 -7.0407 -3.1316 -3.1316 -2.8676 -2.8676 -1.8533 -1.8533 -1.7244 -1.7244 -1.4208 -1.4208 -1.2623 -1.2623 0.3371 0.3371 1.5238 1.5238 3.7036 3.7036 3.8145 3.8145 4.0015 4.0015 4.0824 4.0824 4.9322 4.9322 5.1682 5.1682 5.5807 5.5807 8.6429 8.6429 9.0225 9.0225 10.0055 10.0055 10.3416 10.3416 k = 0.2105 0.3646-0.0000 ( 11667 PWs) bands (ev): -14.1979 -14.1979 -14.0737 -14.0737 -7.0376 -7.0376 -3.1395 -3.1395 -2.8572 -2.8572 -1.8577 -1.8577 -1.7331 -1.7331 -1.4055 -1.4055 -1.2572 -1.2572 0.3353 0.3353 1.5129 1.5129 3.6985 3.6985 3.8117 3.8117 3.9939 3.9939 4.0762 4.0762 4.9360 4.9360 5.1666 5.1666 5.5878 5.5878 8.6352 8.6352 9.0192 9.0192 9.9799 9.9799 10.3701 10.3701 k = 0.2018 0.3494-0.0000 ( 11667 PWs) bands (ev): -14.2027 -14.2027 -14.0694 -14.0694 -7.0343 -7.0343 -3.1470 -3.1470 -2.8470 -2.8470 -1.8621 -1.8621 -1.7414 -1.7414 -1.3905 -1.3905 -1.2521 -1.2521 0.3332 0.3332 1.5017 1.5017 3.6930 3.6930 3.8093 3.8093 3.9865 3.9865 4.0697 4.0697 4.9399 4.9399 5.1635 5.1635 5.5949 5.5949 8.6312 8.6312 9.0143 9.0143 9.9570 9.9570 10.4019 10.4019 k = 0.1930 0.3343-0.0000 ( 11671 PWs) bands (ev): -14.2074 -14.2074 -14.0652 -14.0652 -7.0309 -7.0309 -3.1541 -3.1541 -2.8368 -2.8368 -1.8663 -1.8663 -1.7492 -1.7492 -1.3758 -1.3758 -1.2470 -1.2470 0.3307 0.3307 1.4904 1.4904 3.6874 3.6874 3.8072 3.8072 3.9790 3.9790 4.0629 4.0629 4.9437 4.9437 5.1586 5.1586 5.6019 5.6019 8.6313 8.6313 9.0080 9.0080 9.9370 9.9370 10.4358 10.4358 k = 0.1842 0.3191-0.0000 ( 11675 PWs) bands (ev): -14.2120 -14.2120 -14.0612 -14.0612 -7.0273 -7.0273 -3.1608 -3.1608 -2.8269 -2.8269 -1.8704 -1.8704 -1.7564 -1.7564 -1.3617 -1.3617 -1.2420 -1.2420 0.3280 0.3280 1.4789 1.4789 3.6819 3.6819 3.8055 3.8055 3.9716 3.9716 4.0560 4.0560 4.9474 4.9474 5.1518 5.1518 5.6085 5.6085 8.6359 8.6359 9.0005 9.0005 9.9200 9.9200 10.4707 10.4707 k = 0.1754 0.3039-0.0000 ( 11697 PWs) bands (ev): -14.2166 -14.2166 -14.0572 -14.0572 -7.0237 -7.0237 -3.1672 -3.1672 -2.8170 -2.8170 -1.8744 -1.8744 -1.7631 -1.7631 -1.3481 -1.3481 -1.2371 -1.2371 0.3251 0.3251 1.4675 1.4675 3.6768 3.6768 3.8041 3.8041 3.9641 3.9641 4.0490 4.0490 4.9509 4.9509 5.1429 5.1429 5.6148 5.6148 8.6455 8.6455 8.9921 8.9921 9.9064 9.9064 10.5053 10.5053 k = 0.1667 0.2887-0.0000 ( 11705 PWs) bands (ev): -14.2210 -14.2210 -14.0533 -14.0533 -7.0201 -7.0201 -3.1731 -3.1731 -2.8073 -2.8073 -1.8783 -1.8783 -1.7692 -1.7692 -1.3352 -1.3352 -1.2322 -1.2322 0.3218 0.3218 1.4560 1.4560 3.6722 3.6722 3.8030 3.8030 3.9567 3.9567 4.0421 4.0421 4.9542 4.9542 5.1319 5.1319 5.6206 5.6206 8.6603 8.6603 8.9831 8.9831 9.8962 9.8962 10.5383 10.5383 k = 0.1579 0.2735-0.0000 ( 11705 PWs) bands (ev): -14.2254 -14.2254 -14.0496 -14.0496 -7.0163 -7.0163 -3.1786 -3.1786 -2.7978 -2.7978 -1.8820 -1.8820 -1.7748 -1.7748 -1.3230 -1.3230 -1.2273 -1.2273 0.3183 0.3183 1.4447 1.4447 3.6684 3.6684 3.8021 3.8021 3.9493 3.9493 4.0353 4.0353 4.9571 4.9571 5.1188 5.1188 5.6260 5.6260 8.6805 8.6805 8.9736 8.9736 9.8898 9.8898 10.5680 10.5680 k = 0.1491 0.2583-0.0000 ( 11703 PWs) bands (ev): -14.2295 -14.2295 -14.0460 -14.0460 -7.0126 -7.0126 -3.1837 -3.1837 -2.7885 -2.7885 -1.8856 -1.8856 -1.7799 -1.7799 -1.3117 -1.3117 -1.2225 -1.2225 0.3145 0.3145 1.4335 1.4335 3.6656 3.6656 3.8013 3.8013 3.9420 3.9420 4.0288 4.0288 4.9598 4.9598 5.1035 5.1035 5.6309 5.6309 8.7064 8.7064 8.9639 8.9639 9.8872 9.8872 10.5930 10.5930 k = 0.1404 0.2431-0.0000 ( 11693 PWs) bands (ev): -14.2336 -14.2336 -14.0425 -14.0425 -7.0089 -7.0089 -3.1885 -3.1885 -2.7795 -2.7795 -1.8890 -1.8890 -1.7844 -1.7844 -1.3014 -1.3014 -1.2177 -1.2177 0.3105 0.3105 1.4227 1.4227 3.6639 3.6639 3.8006 3.8006 3.9348 3.9348 4.0225 4.0225 4.9620 4.9620 5.0862 5.0862 5.6352 5.6352 8.7380 8.7380 8.9543 8.9543 9.8887 9.8887 10.6123 10.6123 k = 0.1316 0.2279-0.0000 ( 11693 PWs) bands (ev): -14.2375 -14.2375 -14.0392 -14.0392 -7.0053 -7.0053 -3.1928 -3.1928 -2.7707 -2.7707 -1.8922 -1.8922 -1.7884 -1.7884 -1.2920 -1.2920 -1.2128 -1.2128 0.3064 0.3064 1.4121 1.4121 3.6634 3.6634 3.8001 3.8001 3.9278 3.9278 4.0164 4.0164 4.9638 4.9638 5.0671 5.0671 5.6390 5.6390 8.7750 8.7750 8.9453 8.9453 9.8943 9.8943 10.6252 10.6252 k = 0.1228 0.2127-0.0000 ( 11699 PWs) bands (ev): -14.2412 -14.2412 -14.0361 -14.0361 -7.0017 -7.0017 -3.1968 -3.1968 -2.7621 -2.7621 -1.8952 -1.8952 -1.7920 -1.7920 -1.2836 -1.2836 -1.2079 -1.2079 0.3021 0.3021 1.4019 1.4019 3.6641 3.6641 3.7995 3.7995 3.9211 3.9211 4.0107 4.0107 4.9651 4.9651 5.0464 5.0464 5.6423 5.6423 8.8164 8.8164 8.9379 8.9379 9.9040 9.9040 10.6315 10.6315 k = 0.1140 0.1975-0.0000 ( 11707 PWs) bands (ev): -14.2447 -14.2447 -14.0331 -14.0331 -6.9983 -6.9983 -3.2004 -3.2004 -2.7539 -2.7539 -1.8981 -1.8981 -1.7951 -1.7951 -1.2764 -1.2764 -1.2030 -1.2030 0.2977 0.2977 1.3922 1.3922 3.6661 3.6661 3.7990 3.7990 3.9148 3.9148 4.0053 4.0053 4.9655 4.9655 5.0248 5.0248 5.6450 5.6450 8.8586 8.8586 8.9359 8.9359 9.9178 9.9178 10.6318 10.6318 k = 0.1053 0.1823-0.0000 ( 11697 PWs) bands (ev): -14.2480 -14.2480 -14.0303 -14.0303 -6.9949 -6.9949 -3.2037 -3.2037 -2.7461 -2.7461 -1.9006 -1.9006 -1.7978 -1.7978 -1.2701 -1.2701 -1.1981 -1.1981 0.2934 0.2934 1.3830 1.3830 3.6692 3.6692 3.7985 3.7985 3.9090 3.9090 4.0003 4.0003 4.9640 4.9640 5.0035 5.0035 5.6473 5.6473 8.8859 8.8859 8.9549 8.9549 9.9356 9.9356 10.6267 10.6267 k = 0.0965 0.1671-0.0000 ( 11691 PWs) bands (ev): -14.2511 -14.2511 -14.0277 -14.0277 -6.9918 -6.9918 -3.2067 -3.2067 -2.7386 -2.7386 -1.9030 -1.9030 -1.8002 -1.8002 -1.2648 -1.2648 -1.1933 -1.1933 0.2891 0.2891 1.3744 1.3744 3.6734 3.6734 3.7979 3.7979 3.9039 3.9039 3.9955 3.9955 4.9570 4.9570 4.9866 4.9866 5.6491 5.6491 8.8892 8.8892 9.0041 9.0041 9.9573 9.9573 10.6172 10.6172 k = 0.0877 0.1519-0.0000 ( 11679 PWs) bands (ev): -14.2540 -14.2540 -14.0254 -14.0254 -6.9888 -6.9888 -3.2093 -3.2093 -2.7316 -2.7316 -1.9051 -1.9051 -1.8023 -1.8023 -1.2604 -1.2604 -1.1885 -1.1885 0.2849 0.2849 1.3663 1.3663 3.6785 3.6785 3.7972 3.7972 3.8995 3.8995 3.9911 3.9911 4.9400 4.9400 4.9791 4.9791 5.6505 5.6505 8.8843 8.8843 9.0671 9.0671 9.9824 9.9824 10.6042 10.6042 k = 0.0789 0.1367-0.0000 ( 11675 PWs) bands (ev): -14.2566 -14.2566 -14.0232 -14.0232 -6.9860 -6.9860 -3.2117 -3.2117 -2.7250 -2.7250 -1.9070 -1.9070 -1.8041 -1.8041 -1.2568 -1.2568 -1.1840 -1.1840 0.2808 0.2808 1.3589 1.3589 3.6842 3.6842 3.7964 3.7964 3.8959 3.8959 3.9871 3.9871 4.9175 4.9175 4.9769 4.9769 5.6515 5.6515 8.8778 8.8778 9.1372 9.1372 10.0106 10.0106 10.5883 10.5883 k = 0.0702 0.1215-0.0000 ( 11683 PWs) bands (ev): -14.2590 -14.2590 -14.0212 -14.0212 -6.9835 -6.9835 -3.2137 -3.2137 -2.7190 -2.7190 -1.9086 -1.9086 -1.8056 -1.8056 -1.2539 -1.2539 -1.1798 -1.1798 0.2770 0.2770 1.3521 1.3521 3.6904 3.6904 3.7955 3.7955 3.8932 3.8932 3.9834 3.9834 4.8940 4.8940 4.9761 4.9761 5.6523 5.6523 8.8712 8.8712 9.2126 9.2126 10.0411 10.0411 10.5701 10.5701 k = 0.0614 0.1064-0.0000 ( 11683 PWs) bands (ev): -14.2611 -14.2611 -14.0195 -14.0195 -6.9812 -6.9812 -3.2155 -3.2155 -2.7136 -2.7136 -1.9100 -1.9100 -1.8069 -1.8069 -1.2516 -1.2516 -1.1759 -1.1759 0.2734 0.2734 1.3461 1.3461 3.6968 3.6968 3.7944 3.7944 3.8913 3.8913 3.9801 3.9801 4.8710 4.8710 4.9757 4.9757 5.6528 5.6528 8.8649 8.8649 9.2921 9.2921 10.0728 10.0728 10.5499 10.5499 k = 0.0526 0.0912-0.0000 ( 11697 PWs) bands (ev): -14.2629 -14.2629 -14.0180 -14.0180 -6.9792 -6.9792 -3.2170 -3.2170 -2.7088 -2.7088 -1.9112 -1.9112 -1.8080 -1.8080 -1.2498 -1.2498 -1.1725 -1.1725 0.2703 0.2703 1.3408 1.3408 3.7031 3.7031 3.7933 3.7933 3.8903 3.8903 3.9771 3.9771 4.8493 4.8493 4.9754 4.9754 5.6531 5.6531 8.8593 8.8593 9.3747 9.3747 10.1040 10.1040 10.5282 10.5282 k = 0.0439 0.0760-0.0000 ( 11703 PWs) bands (ev): -14.2645 -14.2645 -14.0167 -14.0167 -6.9774 -6.9774 -3.2183 -3.2183 -2.7046 -2.7046 -1.9122 -1.9122 -1.8089 -1.8089 -1.2484 -1.2484 -1.1695 -1.1695 0.2675 0.2675 1.3363 1.3363 3.7090 3.7090 3.7920 3.7920 3.8900 3.8900 3.9745 3.9745 4.8296 4.8296 4.9752 4.9752 5.6533 5.6533 8.8543 8.8543 9.4590 9.4590 10.1318 10.1318 10.5058 10.5058 k = 0.0351 0.0608-0.0000 ( 11709 PWs) bands (ev): -14.2658 -14.2658 -14.0156 -14.0156 -6.9760 -6.9760 -3.2193 -3.2193 -2.7012 -2.7012 -1.9130 -1.9130 -1.8096 -1.8096 -1.2474 -1.2474 -1.1670 -1.1670 0.2651 0.2651 1.3326 1.3326 3.7142 3.7142 3.7908 3.7908 3.8903 3.8903 3.9723 3.9723 4.8126 4.8126 4.9751 4.9751 5.6533 5.6533 8.8502 8.8502 9.5433 9.5433 10.1520 10.1520 10.4852 10.4852 k = 0.0263 0.0456-0.0000 ( 11725 PWs) bands (ev): -14.2668 -14.2668 -14.0148 -14.0148 -6.9749 -6.9749 -3.2201 -3.2201 -2.6985 -2.6985 -1.9136 -1.9136 -1.8101 -1.8101 -1.2467 -1.2467 -1.1651 -1.1651 0.2632 0.2632 1.3296 1.3296 3.7186 3.7186 3.7897 3.7897 3.8909 3.8909 3.9706 3.9706 4.7987 4.7987 4.9749 4.9749 5.6533 5.6533 8.8469 8.8469 9.6243 9.6243 10.1590 10.1590 10.4702 10.4702 k = 0.0175 0.0304-0.0000 ( 11703 PWs) bands (ev): -14.2676 -14.2676 -14.0142 -14.0142 -6.9741 -6.9741 -3.2206 -3.2206 -2.6965 -2.6965 -1.9140 -1.9140 -1.8105 -1.8105 -1.2462 -1.2462 -1.1637 -1.1637 0.2619 0.2619 1.3276 1.3276 3.7219 3.7219 3.7888 3.7888 3.8915 3.8915 3.9693 3.9693 4.7885 4.7885 4.9748 4.9748 5.6533 5.6533 8.8445 8.8445 9.6968 9.6968 10.1505 10.1505 10.4641 10.4641 k = 0.0088 0.0152-0.0000 ( 11695 PWs) bands (ev): -14.2680 -14.2680 -14.0138 -14.0138 -6.9736 -6.9736 -3.2209 -3.2209 -2.6953 -2.6953 -1.9143 -1.9143 -1.8107 -1.8107 -1.2459 -1.2459 -1.1628 -1.1628 0.2611 0.2611 1.3263 1.3263 3.7239 3.7239 3.7882 3.7882 3.8920 3.8920 3.9685 3.9685 4.7822 4.7822 4.9748 4.9748 5.6533 5.6533 8.8431 8.8431 9.7510 9.7510 10.1334 10.1334 10.4649 10.4649 k = 0.0000 0.0000 0.0000 ( 11705 PWs) bands (ev): -14.2682 -14.2682 -14.0137 -14.0137 -6.9734 -6.9734 -3.2211 -3.2211 -2.6949 -2.6949 -1.9143 -1.9143 -1.8108 -1.8108 -1.2458 -1.2458 -1.1626 -1.1626 0.2608 0.2608 1.3259 1.3259 3.7246 3.7246 3.7880 3.7880 3.8922 3.8922 3.9683 3.9683 4.7800 4.7800 4.9747 4.9747 5.6533 5.6533 8.8426 8.8426 9.7721 9.7721 10.1243 10.1243 10.4663 10.4663 k = 0.0000 0.0000 0.0000 ( 11705 PWs) bands (ev): -14.2682 -14.2682 -14.0137 -14.0137 -6.9734 -6.9734 -3.2211 -3.2211 -2.6949 -2.6949 -1.9143 -1.9143 -1.8108 -1.8108 -1.2458 -1.2458 -1.1626 -1.1626 0.2608 0.2608 1.3259 1.3259 3.7246 3.7246 3.7880 3.7880 3.8922 3.8922 3.9683 3.9683 4.7800 4.7800 4.9747 4.9747 5.6533 5.6533 8.8426 8.8426 9.7721 9.7721 10.1243 10.1243 10.4663 10.4663 k = 0.0000 0.0000 0.0174 ( 11711 PWs) bands (ev): -14.2680 -14.2680 -14.0138 -14.0138 -6.9729 -6.9729 -3.2208 -3.2208 -2.6953 -2.6953 -1.9141 -1.9141 -1.8104 -1.8104 -1.2461 -1.2461 -1.1634 -1.1634 0.2466 0.2466 1.3416 1.3416 3.6799 3.6799 3.8337 3.8337 3.8540 3.8540 4.0063 4.0063 4.7818 4.7818 4.9769 4.9769 5.6533 5.6533 8.8454 8.8454 9.7741 9.7741 10.1082 10.1082 10.4428 10.4428 k = 0.0000 0.0000 0.0347 ( 11705 PWs) bands (ev): -14.2675 -14.2675 -14.0143 -14.0143 -6.9716 -6.9716 -3.2201 -3.2201 -2.6966 -2.6966 -1.9136 -1.9136 -1.8093 -1.8093 -1.2472 -1.2472 -1.1659 -1.1659 0.2066 0.2066 1.3863 1.3863 3.6147 3.6147 3.7929 3.7929 3.9016 3.9016 4.0668 4.0668 4.7870 4.7870 4.9834 4.9834 5.6535 5.6535 8.8538 8.8538 9.7797 9.7797 10.0641 10.0641 10.3832 10.3832 k = 0.0000 0.0000 0.0521 ( 11705 PWs) bands (ev): -14.2667 -14.2667 -14.0149 -14.0149 -6.9693 -6.9693 -3.2189 -3.2189 -2.6987 -2.6987 -1.9126 -1.9126 -1.8075 -1.8075 -1.2489 -1.2489 -1.1701 -1.1701 0.1461 0.1461 1.4544 1.4544 3.5488 3.5488 3.7294 3.7294 3.9720 3.9720 4.1290 4.1290 4.7959 4.7959 4.9945 4.9945 5.6537 5.6537 8.8678 8.8678 9.7878 9.7878 10.0017 10.0017 10.3040 10.3040 k = 0.0000 0.0000 0.0695 ( 11705 PWs) bands (ev): -14.2656 -14.2656 -14.0159 -14.0159 -6.9662 -6.9662 -3.2173 -3.2173 -2.7016 -2.7016 -1.9112 -1.9112 -1.8049 -1.8049 -1.2514 -1.2514 -1.1759 -1.1759 0.0714 0.0714 1.5399 1.5399 3.4839 3.4839 3.6660 3.6660 4.0429 4.0429 4.1900 4.1900 4.8085 4.8085 5.0106 5.0106 5.6540 5.6540 8.8873 8.8873 9.7932 9.7932 9.9335 9.9335 10.2152 10.2152 k = 0.0000 0.0000 0.0868 ( 11704 PWs) bands (ev): -14.2642 -14.2642 -14.0172 -14.0172 -6.9622 -6.9622 -3.2152 -3.2152 -2.7054 -2.7054 -1.9095 -1.9095 -1.8016 -1.8016 -1.2545 -1.2545 -1.1832 -1.1832 -0.0126 -0.0126 1.6376 1.6376 3.4203 3.4203 3.6034 3.6034 4.1134 4.1134 4.2485 4.2485 4.8251 4.8251 5.0323 5.0323 5.6545 5.6545 8.9122 8.9122 9.7731 9.7731 9.8875 9.8875 10.1214 10.1214 k = 0.0000 0.0000 0.1042 ( 11722 PWs) bands (ev): -14.2625 -14.2625 -14.0187 -14.0187 -6.9573 -6.9573 -3.2126 -3.2126 -2.7099 -2.7099 -1.9073 -1.9073 -1.7976 -1.7976 -1.2583 -1.2583 -1.1921 -1.1921 -0.1022 -0.1022 1.7438 1.7438 3.3585 3.3585 3.5420 3.5420 4.1828 4.1828 4.3035 4.3035 4.8461 4.8461 5.0601 5.0601 5.6551 5.6551 8.9424 8.9424 9.7054 9.7054 9.8889 9.8889 10.0248 10.0248 k = 0.0000 0.0000 0.1216 ( 11740 PWs) bands (ev): -14.2605 -14.2605 -14.0205 -14.0205 -6.9517 -6.9517 -3.2095 -3.2095 -2.7153 -2.7153 -1.9047 -1.9047 -1.7928 -1.7928 -1.2628 -1.2628 -1.2025 -1.2025 -0.1949 -0.1949 1.8558 1.8558 3.2984 3.2984 3.4821 3.4821 4.2504 4.2504 4.3541 4.3541 4.8719 4.8719 5.0946 5.0946 5.6558 5.6558 8.9779 8.9779 9.6171 9.6171 9.9128 9.9128 9.9267 9.9267 k = 0.0000 0.0000 0.1389 ( 11752 PWs) bands (ev): -14.2582 -14.2582 -14.0225 -14.0225 -6.9454 -6.9454 -3.2060 -3.2060 -2.7214 -2.7214 -1.9017 -1.9017 -1.7874 -1.7874 -1.2680 -1.2680 -1.2143 -1.2143 -0.2887 -0.2887 1.9718 1.9718 3.2404 3.2404 3.4238 3.4238 4.3154 4.3154 4.3998 4.3998 4.9030 4.9030 5.1362 5.1362 5.6567 5.6567 9.0182 9.0182 9.5225 9.5225 9.8276 9.8276 9.9460 9.9460 k = 0.0000 0.0000 0.1563 ( 11770 PWs) bands (ev): -14.2556 -14.2556 -14.0248 -14.0248 -6.9383 -6.9383 -3.2020 -3.2020 -2.7283 -2.7283 -1.8983 -1.8983 -1.7813 -1.7813 -1.2738 -1.2738 -1.2274 -1.2274 -0.3825 -0.3825 2.0903 2.0903 3.1844 3.1844 3.3672 3.3672 4.3768 4.3768 4.4401 4.4401 4.9399 4.9399 5.1852 5.1852 5.6579 5.6579 9.0630 9.0630 9.4257 9.4257 9.7279 9.7279 9.9854 9.9854 k = 0.0000 0.0000 0.1736 ( 11752 PWs) bands (ev): -14.2528 -14.2528 -14.0274 -14.0274 -6.9307 -6.9307 -3.1975 -3.1975 -2.7359 -2.7359 -1.8944 -1.8944 -1.7746 -1.7746 -1.2802 -1.2802 -1.2418 -1.2418 -0.4752 -0.4752 2.2101 2.2101 3.1307 3.1307 3.3126 3.3126 4.4338 4.4338 4.4750 4.4750 4.9830 4.9830 5.2412 5.2412 5.6593 5.6593 9.1109 9.1109 9.3295 9.3295 9.6280 9.6280 10.0303 10.0303 k = 0.0000 0.0000 0.1910 ( 11740 PWs) bands (ev): -14.2497 -14.2497 -14.0301 -14.0301 -6.9225 -6.9225 -3.1926 -3.1926 -2.7442 -2.7442 -1.8901 -1.8901 -1.7672 -1.7672 -1.2872 -1.2872 -1.2573 -1.2573 -0.5662 -0.5662 2.3304 2.3304 3.0794 3.0794 3.2600 3.2600 4.4860 4.4860 4.5048 4.5048 5.0325 5.0325 5.3039 5.3039 5.6611 5.6611 9.1514 9.1514 9.2446 9.2446 9.5280 9.5280 10.0802 10.0802 k = 0.0000 0.0000 0.2084 ( 11716 PWs) bands (ev): -14.2463 -14.2463 -14.0332 -14.0332 -6.9138 -6.9138 -3.1871 -3.1871 -2.7531 -2.7531 -1.8853 -1.8853 -1.7591 -1.7591 -1.2949 -1.2949 -1.2740 -1.2740 -0.6548 -0.6548 2.4501 2.4501 3.0309 3.0309 3.2095 3.2095 4.5300 4.5300 4.5330 4.5330 5.0882 5.0882 5.3726 5.3726 5.6634 5.6634 9.1087 9.1087 9.2472 9.2472 9.4280 9.4280 10.1347 10.1347 k = 0.0000 0.0000 0.2257 ( 11680 PWs) bands (ev): -14.2427 -14.2427 -14.0364 -14.0364 -6.9047 -6.9047 -3.1812 -3.1812 -2.7627 -2.7627 -1.8801 -1.8801 -1.7505 -1.7505 -1.3031 -1.3031 -1.2917 -1.2917 -0.7406 -0.7406 2.5679 2.5679 2.9858 2.9858 3.1611 3.1611 4.5512 4.5512 4.5748 4.5748 5.1494 5.1494 5.4464 5.4464 5.6664 5.6664 9.0155 9.0155 9.3047 9.3047 9.3281 9.3281 10.1938 10.1938 k = 0.0000 0.0000 0.2431 ( 11680 PWs) bands (ev): -14.2389 -14.2389 -14.0399 -14.0399 -6.8952 -6.8952 -3.1748 -3.1748 -2.7730 -2.7730 -1.8745 -1.8745 -1.7413 -1.7413 -1.3119 -1.3119 -1.3105 -1.3105 -0.8230 -0.8230 2.6813 2.6813 2.9461 2.9461 3.1151 3.1151 4.5689 4.5689 4.6118 4.6118 5.2152 5.2152 5.5247 5.5247 5.6705 5.6705 8.9175 8.9175 9.2285 9.2285 9.3711 9.3711 10.2572 10.2572 k = 0.0000 0.0000 0.2605 ( 11674 PWs) bands (ev): -14.2349 -14.2349 -14.0435 -14.0435 -6.8856 -6.8856 -3.1680 -3.1680 -2.7837 -2.7837 -1.8685 -1.8685 -1.7316 -1.7316 -1.3302 -1.3302 -1.3212 -1.3212 -0.9017 -0.9017 2.7793 2.7793 2.9223 2.9223 3.0713 3.0713 4.5839 4.5839 4.6444 4.6444 5.2840 5.2840 5.6066 5.6066 5.6762 5.6762 8.8190 8.8190 9.1291 9.1291 9.4423 9.4423 10.3246 10.3246 k = 0.0000 0.0000 0.2778 ( 11686 PWs) bands (ev): -14.2307 -14.2307 -14.0473 -14.0473 -6.8758 -6.8758 -3.1606 -3.1606 -2.7950 -2.7950 -1.8620 -1.8620 -1.7213 -1.7213 -1.3508 -1.3508 -1.3311 -1.3311 -0.9763 -0.9763 2.8148 2.8148 2.9609 2.9609 3.0299 3.0299 4.5964 4.5964 4.6732 4.6732 5.3540 5.3540 5.6846 5.6846 5.6915 5.6915 8.7207 8.7207 9.0301 9.0301 9.5173 9.5173 10.3958 10.3958 k = 0.0000 0.0000 0.2952 ( 11674 PWs) bands (ev): -14.2263 -14.2263 -14.0513 -14.0513 -6.8660 -6.8660 -3.1528 -3.1528 -2.8068 -2.8068 -1.8552 -1.8552 -1.7106 -1.7106 -1.3723 -1.3723 -1.3414 -1.3414 -1.0464 -1.0464 2.7942 2.7942 2.9910 2.9910 3.0551 3.0551 4.6071 4.6071 4.6986 4.6986 5.4222 5.4222 5.6977 5.6977 5.7786 5.7786 8.6230 8.6230 8.9317 8.9317 9.5954 9.5954 10.4704 10.4704 k = 0.0000 0.0000 0.3126 ( 11674 PWs) bands (ev): -14.2218 -14.2218 -14.0555 -14.0555 -6.8562 -6.8562 -3.1445 -3.1445 -2.8190 -2.8190 -1.8480 -1.8480 -1.6994 -1.6994 -1.3948 -1.3948 -1.3522 -1.3522 -1.1115 -1.1115 2.7639 2.7639 2.9545 2.9545 3.1579 3.1579 4.6161 4.6161 4.7210 4.7210 5.4841 5.4841 5.7192 5.7192 5.8674 5.8674 8.5262 8.5262 8.8340 8.8340 9.6762 9.6762 10.5479 10.5479 k = 0.0000 0.0000 0.3299 ( 11668 PWs) bands (ev): -14.2172 -14.2172 -14.0597 -14.0597 -6.8466 -6.8466 -3.1358 -3.1358 -2.8316 -2.8316 -1.8406 -1.8406 -1.6877 -1.6877 -1.4183 -1.4183 -1.3634 -1.3634 -1.1713 -1.1713 2.7332 2.7332 2.9206 2.9206 3.2595 3.2595 4.6238 4.6238 4.7407 4.7407 5.5341 5.5341 5.7540 5.7540 5.9572 5.9572 8.4307 8.4307 8.7371 8.7371 9.7589 9.7589 10.6278 10.6278 k = 0.0000 0.0000 0.3473 ( 11662 PWs) bands (ev): -14.2125 -14.2125 -14.0641 -14.0641 -6.8373 -6.8373 -3.1266 -3.1266 -2.8446 -2.8446 -1.8330 -1.8330 -1.6757 -1.6757 -1.4427 -1.4427 -1.3750 -1.3750 -1.2254 -1.2254 2.7040 2.7040 2.8892 2.8892 3.3574 3.3574 4.6304 4.6304 4.7578 4.7578 5.5687 5.5687 5.8048 5.8048 6.0476 6.0476 8.3367 8.3367 8.6413 8.6413 9.8430 9.8430 10.7087 10.7087 k = 0.0000 0.0000 0.3647 ( 11680 PWs) bands (ev): -14.2078 -14.2078 -14.0685 -14.0685 -6.8284 -6.8284 -3.1169 -3.1169 -2.8578 -2.8578 -1.8252 -1.8252 -1.6633 -1.6633 -1.4679 -1.4679 -1.3870 -1.3870 -1.2736 -1.2736 2.6767 2.6767 2.8605 2.8605 3.4505 3.4505 4.6360 4.6360 4.7726 4.7726 5.5901 5.5901 5.8686 5.8686 6.1379 6.1379 8.2446 8.2446 8.5470 8.5470 9.9278 9.9278 10.7884 10.7884 k = 0.0000 0.0000 0.3820 ( 11692 PWs) bands (ev): -14.2031 -14.2031 -14.0729 -14.0729 -6.8199 -6.8199 -3.1068 -3.1068 -2.8713 -2.8713 -1.8175 -1.8175 -1.6506 -1.6506 -1.4936 -1.4936 -1.3994 -1.3994 -1.3159 -1.3159 2.6519 2.6519 2.8343 2.8343 3.5380 3.5380 4.6409 4.6409 4.7851 4.7851 5.6032 5.6032 5.9399 5.9399 6.2274 6.2274 8.1549 8.1549 8.4544 8.4544 10.0123 10.0123 10.8591 10.8591 k = 0.0000 0.0000 0.3994 ( 11662 PWs) bands (ev): -14.1984 -14.1984 -14.0774 -14.0774 -6.8121 -6.8121 -3.0963 -3.0963 -2.8850 -2.8850 -1.8101 -1.8101 -1.6376 -1.6376 -1.5190 -1.5190 -1.4120 -1.4120 -1.3524 -1.3524 2.6294 2.6294 2.8109 2.8109 3.6189 3.6189 4.6450 4.6450 4.7956 4.7956 5.6116 5.6116 6.0142 6.0142 6.3154 6.3154 8.0681 8.0681 8.3643 8.3643 10.0955 10.0955 10.8809 10.8809 k = 0.0000 0.0000 0.4168 ( 11650 PWs) bands (ev): -14.1938 -14.1938 -14.0817 -14.0817 -6.8049 -6.8049 -3.0853 -3.0853 -2.8989 -2.8989 -1.8031 -1.8031 -1.6245 -1.6245 -1.5434 -1.5434 -1.4249 -1.4249 -1.3837 -1.3837 2.6095 2.6095 2.7901 2.7901 3.6928 3.6928 4.6485 4.6485 4.8041 4.8041 5.6171 5.6171 6.0884 6.0884 6.4009 6.4009 7.9852 7.9852 8.2774 8.2774 10.1762 10.1762 10.8863 10.8863 k = 0.0000 0.0000 0.4341 ( 11644 PWs) bands (ev): -14.1894 -14.1894 -14.0859 -14.0859 -6.7984 -6.7984 -3.0740 -3.0740 -2.9128 -2.9128 -1.7968 -1.7968 -1.6111 -1.6111 -1.5656 -1.5656 -1.4380 -1.4380 -1.4102 -1.4102 2.5922 2.5922 2.7721 2.7721 3.7587 3.7587 4.6514 4.6514 4.8108 4.8108 5.6210 5.6210 6.1603 6.1603 6.4827 6.4827 7.9070 7.9070 8.1947 8.1947 10.2529 10.2529 10.8930 10.8930 k = 0.0000 0.0000 0.4515 ( 11650 PWs) bands (ev): -14.1853 -14.1853 -14.0898 -14.0898 -6.7928 -6.7928 -3.0623 -3.0623 -2.9267 -2.9267 -1.7914 -1.7914 -1.5977 -1.5977 -1.5849 -1.5849 -1.4512 -1.4512 -1.4326 -1.4326 2.5774 2.5774 2.7568 2.7568 3.8160 3.8160 4.6538 4.6538 4.8159 4.8159 5.6237 5.6237 6.2277 6.2277 6.5592 6.5592 7.8351 7.8351 8.1177 8.1177 10.3239 10.3239 10.9004 10.9004 k = 0.0000 0.0000 0.4689 ( 11650 PWs) bands (ev): -14.1816 -14.1816 -14.0933 -14.0933 -6.7881 -6.7881 -3.0503 -3.0503 -2.9406 -2.9406 -1.7872 -1.7872 -1.6005 -1.6005 -1.5843 -1.5843 -1.4644 -1.4644 -1.4511 -1.4511 2.5654 2.5654 2.7442 2.7442 3.8641 3.8641 4.6557 4.6557 4.8196 4.8196 5.6257 5.6257 6.2884 6.2884 6.6282 6.6282 7.7711 7.7711 8.0483 8.0483 10.3870 10.3870 10.9080 10.9080 k = 0.0000 0.0000 0.4862 ( 11650 PWs) bands (ev): -14.1784 -14.1784 -14.0963 -14.0963 -6.7844 -6.7844 -3.0381 -3.0381 -2.9543 -2.9543 -1.7843 -1.7843 -1.6122 -1.6122 -1.5711 -1.5711 -1.4774 -1.4774 -1.4657 -1.4657 2.5560 2.5560 2.7345 2.7345 3.9024 3.9024 4.6571 4.6571 4.8222 4.8222 5.6271 5.6271 6.3399 6.3399 6.6873 6.6873 7.7173 7.7173 7.9892 7.9892 10.4399 10.4399 10.9149 10.9149 k = 0.0000 0.0000 0.5036 ( 11650 PWs) bands (ev): -14.1760 -14.1760 -14.0986 -14.0986 -6.7818 -6.7818 -3.0258 -3.0258 -2.9676 -2.9676 -1.7825 -1.7825 -1.6200 -1.6200 -1.5586 -1.5586 -1.4897 -1.4897 -1.4764 -1.4764 2.5492 2.5492 2.7275 2.7275 3.9301 3.9301 4.6582 4.6582 4.8238 4.8238 5.6280 5.6280 6.3795 6.3795 6.7331 6.7331 7.6762 7.6762 7.9433 7.9433 10.4801 10.4801 10.9205 10.9205 k = 0.0000 0.0000 0.5209 ( 11662 PWs) bands (ev): -14.1745 -14.1745 -14.1001 -14.1001 -6.7801 -6.7801 -3.0144 -3.0144 -2.9798 -2.9798 -1.7816 -1.7816 -1.6245 -1.6245 -1.5482 -1.5482 -1.5001 -1.5001 -1.4829 -1.4829 2.5452 2.5452 2.7233 2.7233 3.9469 3.9469 4.6588 4.6588 4.8246 4.8246 5.6286 5.6286 6.4046 6.4046 6.7625 6.7625 7.6502 7.6502 7.9140 7.9140 10.5054 10.5054 10.9241 10.9241 k = 0.0000 0.0000 0.5383 ( 11704 PWs) bands (ev): -14.1740 -14.1740 -14.1006 -14.1006 -6.7796 -6.7796 -3.0079 -3.0079 -2.9864 -2.9864 -1.7813 -1.7813 -1.6259 -1.6259 -1.5435 -1.5435 -1.5048 -1.5048 -1.4851 -1.4851 2.5438 2.5438 2.7219 2.7219 3.9526 3.9526 4.6590 4.6590 4.8249 4.8249 5.6287 5.6287 6.4133 6.4133 6.7726 6.7726 7.6413 7.6413 7.9038 7.9038 10.5141 10.5141 10.9254 10.9254 k = 0.0000 0.0000 0.5383 ( 11704 PWs) bands (ev): -14.1740 -14.1740 -14.1006 -14.1006 -6.7796 -6.7796 -3.0079 -3.0079 -2.9864 -2.9864 -1.7813 -1.7813 -1.6259 -1.6259 -1.5435 -1.5435 -1.5048 -1.5048 -1.4851 -1.4851 2.5438 2.5438 2.7219 2.7219 3.9526 3.9526 4.6590 4.6590 4.8249 4.8249 5.6287 5.6287 6.4133 6.4133 6.7726 6.7726 7.6413 7.6413 7.9038 7.9038 10.5141 10.5141 10.9254 10.9254 k = 0.0152 0.0087 0.5383 ( 11684 PWs) bands (ev): -14.1739 -14.1739 -14.1006 -14.1006 -6.7797 -6.7797 -3.0091 -3.0091 -2.9859 -2.9859 -1.7836 -1.7836 -1.6269 -1.6269 -1.5421 -1.5421 -1.5036 -1.5036 -1.4838 -1.4838 2.5443 2.5443 2.7222 2.7222 3.9529 3.9529 4.6587 4.6587 4.8246 4.8246 5.6285 5.6285 6.4132 6.4132 6.7726 6.7726 7.6433 7.6433 7.9057 7.9057 10.5146 10.5146 10.9241 10.9242 k = 0.0303 0.0175 0.5383 ( 11686 PWs) bands (ev): -14.1737 -14.1737 -14.1007 -14.1007 -6.7802 -6.7802 -3.0122 -3.0122 -2.9846 -2.9846 -1.7902 -1.7902 -1.6300 -1.6300 -1.5383 -1.5383 -1.5004 -1.5004 -1.4792 -1.4792 2.5455 2.5455 2.7232 2.7232 3.9537 3.9537 4.6577 4.6577 4.8235 4.8235 5.6278 5.6278 6.4131 6.4131 6.7728 6.7728 7.6493 7.6493 7.9114 7.9114 10.5162 10.5162 10.9205 10.9205 k = 0.0455 0.0262 0.5383 ( 11676 PWs) bands (ev): -14.1735 -14.1735 -14.1008 -14.1008 -6.7809 -6.7809 -3.0168 -3.0168 -2.9831 -2.9831 -1.8003 -1.8003 -1.6349 -1.6349 -1.5334 -1.5334 -1.4966 -1.4966 -1.4699 -1.4699 2.5476 2.5476 2.7248 2.7248 3.9550 3.9550 4.6561 4.6561 4.8219 4.8219 5.6267 5.6267 6.4129 6.4129 6.7730 6.7730 7.6590 7.6590 7.9207 7.9207 10.5187 10.5187 10.9144 10.9144 k = 0.0606 0.0350 0.5383 ( 11676 PWs) bands (ev): -14.1731 -14.1731 -14.1009 -14.1009 -6.7818 -6.7818 -3.0225 -3.0225 -2.9817 -2.9817 -1.8129 -1.8129 -1.6411 -1.6411 -1.5291 -1.5291 -1.4918 -1.4918 -1.4559 -1.4559 2.5504 2.5504 2.7270 2.7270 3.9569 3.9569 4.6538 4.6538 4.8198 4.8198 5.6253 5.6253 6.4127 6.4127 6.7734 6.7734 7.6724 7.6724 7.9336 7.9336 10.5219 10.5219 10.9060 10.9060 k = 0.0758 0.0437 0.5383 ( 11690 PWs) bands (ev): -14.1726 -14.1726 -14.1010 -14.1010 -6.7831 -6.7831 -3.0290 -3.0290 -2.9806 -2.9806 -1.8273 -1.8273 -1.6482 -1.6482 -1.5268 -1.5268 -1.4854 -1.4854 -1.4378 -1.4378 2.5539 2.5539 2.7298 2.7298 3.9593 3.9593 4.6510 4.6510 4.8172 4.8172 5.6235 5.6235 6.4125 6.4125 6.7739 6.7739 7.6893 7.6893 7.9497 7.9497 10.5257 10.5257 10.8956 10.8956 k = 0.0909 0.0525 0.5383 ( 11694 PWs) bands (ev): -14.1720 -14.1720 -14.1012 -14.1012 -6.7846 -6.7846 -3.0362 -3.0362 -2.9798 -2.9798 -1.8427 -1.8427 -1.6559 -1.6559 -1.5267 -1.5267 -1.4769 -1.4769 -1.4168 -1.4168 2.5581 2.5581 2.7332 2.7332 3.9622 3.9622 4.6475 4.6475 4.8144 4.8144 5.6214 5.6214 6.4122 6.4122 6.7746 6.7746 7.7094 7.7094 7.9689 7.9689 10.5298 10.5298 10.8838 10.8839 k = 0.1061 0.0612 0.5383 ( 11698 PWs) bands (ev): -14.1713 -14.1713 -14.1014 -14.1014 -6.7863 -6.7863 -3.0440 -3.0440 -2.9794 -2.9794 -1.8587 -1.8587 -1.6638 -1.6638 -1.5285 -1.5285 -1.4670 -1.4670 -1.3936 -1.3936 2.5628 2.5628 2.7372 2.7372 3.9657 3.9657 4.6434 4.6434 4.8115 4.8115 5.6191 5.6191 6.4120 6.4120 6.7754 6.7754 7.7323 7.7323 7.9909 7.9909 10.5336 10.5336 10.8716 10.8716 k = 0.1212 0.0700 0.5383 ( 11704 PWs) bands (ev): -14.1705 -14.1705 -14.1017 -14.1017 -6.7882 -6.7882 -3.0524 -3.0524 -2.9794 -2.9794 -1.8750 -1.8750 -1.6718 -1.6718 -1.5316 -1.5316 -1.4560 -1.4560 -1.3688 -1.3688 2.5678 2.5678 2.7417 2.7417 3.9697 3.9697 4.6388 4.6388 4.8087 4.8087 5.6166 5.6166 6.4119 6.4119 6.7763 6.7763 7.7578 7.7578 8.0153 8.0153 10.5369 10.5369 10.8600 10.8600 k = 0.1364 0.0787 0.5383 ( 11692 PWs) bands (ev): -14.1697 -14.1697 -14.1020 -14.1020 -6.7904 -6.7904 -3.0611 -3.0611 -2.9798 -2.9798 -1.8913 -1.8913 -1.6798 -1.6798 -1.5357 -1.5357 -1.4443 -1.4443 -1.3428 -1.3428 2.5732 2.5732 2.7467 2.7467 3.9741 3.9741 4.6338 4.6338 4.8061 4.8061 5.6141 5.6141 6.4118 6.4118 6.7775 6.7775 7.7854 7.7854 8.0418 8.0418 10.5391 10.5391 10.8501 10.8501 k = 0.1515 0.0875 0.5383 ( 11688 PWs) bands (ev): -14.1687 -14.1687 -14.1023 -14.1023 -6.7927 -6.7927 -3.0702 -3.0702 -2.9806 -2.9806 -1.9075 -1.9075 -1.6875 -1.6875 -1.5407 -1.5407 -1.4320 -1.4320 -1.3162 -1.3162 2.5788 2.5788 2.7522 2.7522 3.9791 3.9791 4.6283 4.6283 4.8038 4.8038 5.6115 5.6115 6.4118 6.4118 6.7788 6.7788 7.8147 7.8147 8.0701 8.0701 10.5401 10.5401 10.8428 10.8428 k = 0.1667 0.0962 0.5383 ( 11692 PWs) bands (ev): -14.1676 -14.1676 -14.1027 -14.1027 -6.7952 -6.7952 -3.0796 -3.0796 -2.9817 -2.9817 -1.9234 -1.9234 -1.6948 -1.6948 -1.5463 -1.5463 -1.4194 -1.4194 -1.2893 -1.2893 2.5844 2.5844 2.7581 2.7581 3.9845 3.9845 4.6225 4.6225 4.8020 4.8020 5.6089 5.6089 6.4119 6.4119 6.7803 6.7803 7.8452 7.8452 8.1000 8.1000 10.5396 10.5396 10.8384 10.8384 k = 0.1818 0.1050 0.5383 ( 11692 PWs) bands (ev): -14.1665 -14.1665 -14.1031 -14.1031 -6.7978 -6.7978 -3.0891 -3.0891 -2.9831 -2.9831 -1.9391 -1.9391 -1.7018 -1.7018 -1.5524 -1.5524 -1.4065 -1.4065 -1.2622 -1.2622 2.5899 2.5899 2.7645 2.7645 3.9903 3.9903 4.6164 4.6164 4.8009 4.8009 5.6063 5.6063 6.4122 6.4122 6.7819 6.7819 7.8763 7.8763 8.1312 8.1312 10.5381 10.5381 10.8369 10.8369 k = 0.1970 0.1137 0.5383 ( 11700 PWs) bands (ev): -14.1653 -14.1653 -14.1035 -14.1035 -6.8005 -6.8005 -3.0987 -3.0987 -2.9848 -2.9848 -1.9544 -1.9544 -1.7083 -1.7083 -1.5591 -1.5591 -1.3933 -1.3933 -1.2352 -1.2352 2.5952 2.5952 2.7714 2.7714 3.9964 3.9964 4.6102 4.6102 4.8004 4.8004 5.6039 5.6039 6.4125 6.4125 6.7837 6.7837 7.9074 7.9074 8.1637 8.1637 10.5359 10.5359 10.8367 10.8367 k = 0.2121 0.1225 0.5383 ( 11720 PWs) bands (ev): -14.1640 -14.1640 -14.1040 -14.1040 -6.8034 -6.8034 -3.1084 -3.1084 -2.9868 -2.9868 -1.9694 -1.9694 -1.7143 -1.7143 -1.5661 -1.5661 -1.3800 -1.3800 -1.2085 -1.2085 2.6001 2.6001 2.7786 2.7786 4.0029 4.0029 4.6040 4.6040 4.8007 4.8007 5.6015 5.6015 6.4130 6.4130 6.7857 6.7857 7.9377 7.9377 8.1974 8.1974 10.5338 10.5338 10.8327 10.8327 k = 0.2273 0.1312 0.5383 ( 11712 PWs) bands (ev): -14.1627 -14.1627 -14.1045 -14.1045 -6.8062 -6.8062 -3.1179 -3.1179 -2.9890 -2.9890 -1.9839 -1.9839 -1.7197 -1.7197 -1.5735 -1.5735 -1.3666 -1.3666 -1.1823 -1.1823 2.6045 2.6045 2.7862 2.7862 4.0097 4.0097 4.5978 4.5978 4.8017 4.8017 5.5993 5.5993 6.4137 6.4137 6.7878 6.7878 7.9666 7.9666 8.2324 8.2324 10.5326 10.5326 10.8213 10.8213 k = 0.2424 0.1400 0.5383 ( 11724 PWs) bands (ev): -14.1613 -14.1613 -14.1051 -14.1051 -6.8091 -6.8091 -3.1273 -3.1273 -2.9914 -2.9914 -1.9979 -1.9979 -1.7246 -1.7246 -1.5811 -1.5811 -1.3531 -1.3531 -1.1568 -1.1568 2.6084 2.6084 2.7941 2.7941 4.0166 4.0166 4.5917 4.5917 4.8036 4.8036 5.5973 5.5973 6.4144 6.4144 6.7900 6.7900 7.9931 7.9931 8.2689 8.2689 10.5331 10.5331 10.8077 10.8077 k = 0.2576 0.1487 0.5383 ( 11724 PWs) bands (ev): -14.1599 -14.1599 -14.1057 -14.1057 -6.8121 -6.8121 -3.1365 -3.1365 -2.9939 -2.9939 -2.0115 -2.0115 -1.7289 -1.7289 -1.5890 -1.5890 -1.3397 -1.3397 -1.1321 -1.1321 2.6117 2.6117 2.8023 2.8023 4.0237 4.0237 4.5859 4.5859 4.8063 4.8063 5.5954 5.5954 6.4153 6.4153 6.7923 6.7923 8.0167 8.0167 8.3069 8.3069 10.5359 10.5359 10.7936 10.7936 k = 0.2727 0.1575 0.5383 ( 11722 PWs) bands (ev): -14.1584 -14.1584 -14.1064 -14.1064 -6.8150 -6.8150 -3.1454 -3.1454 -2.9966 -2.9966 -2.0246 -2.0246 -1.7325 -1.7325 -1.5970 -1.5970 -1.3264 -1.3264 -1.1083 -1.1083 2.6144 2.6144 2.8106 2.8106 4.0309 4.0309 4.5803 4.5803 4.8098 4.8098 5.5936 5.5936 6.4163 6.4163 6.7947 6.7947 8.0369 8.0369 8.3465 8.3465 10.5414 10.5414 10.7795 10.7795 k = 0.2879 0.1662 0.5383 ( 11734 PWs) bands (ev): -14.1569 -14.1569 -14.1071 -14.1071 -6.8178 -6.8178 -3.1540 -3.1540 -2.9993 -2.9993 -2.0371 -2.0371 -1.7356 -1.7356 -1.6052 -1.6052 -1.3133 -1.3133 -1.0856 -1.0856 2.6164 2.6164 2.8191 2.8191 4.0381 4.0381 4.5750 4.5750 4.8141 4.8141 5.5921 5.5921 6.4173 6.4173 6.7971 6.7971 8.0533 8.0533 8.3876 8.3876 10.5499 10.5499 10.7656 10.7656 k = 0.3030 0.1750 0.5383 ( 11716 PWs) bands (ev): -14.1554 -14.1554 -14.1078 -14.1078 -6.8206 -6.8206 -3.1621 -3.1621 -3.0021 -3.0021 -2.0490 -2.0490 -1.7381 -1.7381 -1.6133 -1.6133 -1.3005 -1.3005 -1.0641 -1.0641 2.6178 2.6178 2.8276 2.8276 4.0452 4.0452 4.5700 4.5700 4.8191 4.8191 5.5907 5.5907 6.4185 6.4185 6.7996 6.7996 8.0659 8.0659 8.4299 8.4299 10.5617 10.5617 10.7520 10.7520 k = 0.3182 0.1837 0.5383 ( 11698 PWs) bands (ev): -14.1539 -14.1539 -14.1085 -14.1085 -6.8233 -6.8233 -3.1698 -3.1698 -3.0049 -3.0049 -2.0603 -2.0603 -1.7400 -1.7400 -1.6215 -1.6215 -1.2881 -1.2881 -1.0438 -1.0438 2.6186 2.6186 2.8360 2.8360 4.0521 4.0521 4.5654 4.5654 4.8246 4.8246 5.5894 5.5894 6.4197 6.4197 6.8020 6.8020 8.0747 8.0747 8.4729 8.4729 10.5767 10.5767 10.7390 10.7390 k = 0.3333 0.1925 0.5383 ( 11708 PWs) bands (ev): -14.1524 -14.1524 -14.1093 -14.1093 -6.8259 -6.8259 -3.1770 -3.1770 -3.0077 -3.0077 -2.0708 -2.0708 -1.7413 -1.7413 -1.6296 -1.6296 -1.2762 -1.2762 -1.0248 -1.0248 2.6188 2.6188 2.8442 2.8442 4.0588 4.0588 4.5612 4.5612 4.8307 4.8307 5.5883 5.5883 6.4210 6.4210 6.8044 6.8044 8.0801 8.0801 8.5162 8.5162 10.5943 10.5943 10.7266 10.7266 k = 0.3485 0.2012 0.5383 ( 11716 PWs) bands (ev): -14.1509 -14.1509 -14.1101 -14.1101 -6.8283 -6.8283 -3.1837 -3.1837 -3.0104 -3.0104 -2.0807 -2.0807 -1.7421 -1.7421 -1.6375 -1.6375 -1.2648 -1.2648 -1.0073 -1.0073 2.6186 2.6186 2.8520 2.8520 4.0653 4.0653 4.5574 4.5574 4.8371 4.8371 5.5874 5.5874 6.4223 6.4223 6.8067 6.8067 8.0825 8.0825 8.5592 8.5592 10.6138 10.6138 10.7150 10.7150 k = 0.3636 0.2099 0.5383 ( 11720 PWs) bands (ev): -14.1494 -14.1494 -14.1109 -14.1109 -6.8306 -6.8306 -3.1898 -3.1898 -3.0129 -3.0129 -2.0898 -2.0898 -1.7424 -1.7424 -1.6452 -1.6452 -1.2542 -1.2542 -0.9912 -0.9912 2.6181 2.6181 2.8595 2.8595 4.0713 4.0713 4.5539 4.5539 4.8437 4.8437 5.5866 5.5866 6.4235 6.4235 6.8089 6.8089 8.0823 8.0823 8.6011 8.6011 10.6338 10.6338 10.7044 10.7044 k = 0.3788 0.2187 0.5383 ( 11722 PWs) bands (ev): -14.1480 -14.1480 -14.1117 -14.1117 -6.8326 -6.8326 -3.1953 -3.1953 -3.0153 -3.0153 -2.0980 -2.0980 -1.7422 -1.7422 -1.6526 -1.6526 -1.2444 -1.2444 -0.9768 -0.9768 2.6172 2.6172 2.8665 2.8665 4.0769 4.0769 4.5508 4.5508 4.8503 4.8503 5.5859 5.5859 6.4248 6.4248 6.8109 6.8109 8.0801 8.0801 8.6414 8.6414 10.6516 10.6516 10.6953 10.6953 k = 0.3939 0.2274 0.5383 ( 11718 PWs) bands (ev): -14.1467 -14.1467 -14.1125 -14.1125 -6.8345 -6.8345 -3.2002 -3.2002 -3.0175 -3.0175 -2.1054 -2.1054 -1.7416 -1.7416 -1.6597 -1.6597 -1.2354 -1.2354 -0.9639 -0.9639 2.6162 2.6162 2.8729 2.8729 4.0820 4.0820 4.5481 4.5481 4.8567 4.8567 5.5854 5.5854 6.4260 6.4260 6.8128 6.8128 8.0764 8.0764 8.6793 8.6793 10.6639 10.6639 10.6890 10.6890 k = 0.4091 0.2362 0.5383 ( 11714 PWs) bands (ev): -14.1454 -14.1454 -14.1133 -14.1133 -6.8362 -6.8362 -3.2045 -3.2045 -3.0195 -3.0195 -2.1119 -2.1119 -1.7406 -1.7406 -1.6664 -1.6664 -1.2274 -1.2274 -0.9526 -0.9526 2.6151 2.6151 2.8786 2.8786 4.0866 4.0866 4.5458 4.5458 4.8628 4.8628 5.5849 5.5849 6.4271 6.4271 6.8145 6.8145 8.0719 8.0719 8.7141 8.7141 10.6669 10.6669 10.6880 10.6880 k = 0.4242 0.2449 0.5383 ( 11718 PWs) bands (ev): -14.1443 -14.1443 -14.1140 -14.1140 -6.8376 -6.8376 -3.2082 -3.2082 -3.0212 -3.0212 -2.1175 -2.1175 -1.7393 -1.7393 -1.6725 -1.6725 -1.2205 -1.2205 -0.9431 -0.9431 2.6140 2.6140 2.8836 2.8836 4.0905 4.0905 4.5438 4.5438 4.8684 4.8684 5.5845 5.5845 6.4281 6.4281 6.8160 6.8160 8.0670 8.0670 8.7450 8.7450 10.6635 10.6635 10.6899 10.6899 k = 0.4394 0.2537 0.5383 ( 11712 PWs) bands (ev): -14.1433 -14.1433 -14.1147 -14.1147 -6.8388 -6.8388 -3.2112 -3.2112 -3.0227 -3.0227 -2.1221 -2.1221 -1.7378 -1.7378 -1.6780 -1.6780 -1.2148 -1.2148 -0.9352 -0.9352 2.6130 2.6130 2.8877 2.8877 4.0938 4.0938 4.5422 4.5422 4.8732 4.8732 5.5842 5.5842 6.4289 6.4289 6.8172 6.8172 8.0622 8.0622 8.7715 8.7715 10.6590 10.6590 10.6912 10.6912 k = 0.4545 0.2624 0.5383 ( 11708 PWs) bands (ev): -14.1425 -14.1425 -14.1152 -14.1152 -6.8398 -6.8398 -3.2135 -3.2135 -3.0238 -3.0238 -2.1257 -2.1257 -1.7363 -1.7363 -1.6826 -1.6826 -1.2102 -1.2102 -0.9290 -0.9290 2.6121 2.6121 2.8910 2.8910 4.0964 4.0964 4.5410 4.5410 4.8771 4.8771 5.5840 5.5840 6.4296 6.4296 6.8182 6.8182 8.0580 8.0580 8.7928 8.7928 10.6551 10.6551 10.6917 10.6917 k = 0.4697 0.2712 0.5383 ( 11716 PWs) bands (ev): -14.1419 -14.1419 -14.1156 -14.1156 -6.8404 -6.8404 -3.2152 -3.2152 -3.0247 -3.0247 -2.1283 -2.1283 -1.7350 -1.7350 -1.6862 -1.6862 -1.2070 -1.2070 -0.9247 -0.9247 2.6115 2.6115 2.8934 2.8934 4.0983 4.0983 4.5401 4.5401 4.8800 4.8800 5.5839 5.5839 6.4301 6.4301 6.8189 6.8189 8.0547 8.0547 8.8085 8.8085 10.6521 10.6521 10.6918 10.6918 k = 0.4848 0.2799 0.5383 ( 11712 PWs) bands (ev): -14.1415 -14.1415 -14.1159 -14.1159 -6.8408 -6.8408 -3.2162 -3.2162 -3.0252 -3.0252 -2.1299 -2.1299 -1.7340 -1.7340 -1.6885 -1.6885 -1.2050 -1.2050 -0.9220 -0.9220 2.6111 2.6111 2.8948 2.8948 4.0994 4.0994 4.5395 4.5395 4.8818 4.8818 5.5838 5.5838 6.4304 6.4304 6.8193 6.8193 8.0526 8.0526 8.8180 8.8180 10.6503 10.6503 10.6918 10.6918 k = 0.5000 0.2887 0.5383 ( 11724 PWs) bands (ev): -14.1414 -14.1414 -14.1160 -14.1160 -6.8410 -6.8410 -3.2165 -3.2165 -3.0254 -3.0254 -2.1304 -2.1304 -1.7337 -1.7337 -1.6893 -1.6893 -1.2043 -1.2043 -0.9211 -0.9211 2.6109 2.6109 2.8953 2.8953 4.0998 4.0998 4.5393 4.5393 4.8824 4.8824 5.5838 5.5838 6.4305 6.4305 6.8195 6.8195 8.0519 8.0519 8.8212 8.8212 10.6497 10.6497 10.6917 10.6917 k = 0.5000 0.2887 0.5383 ( 11724 PWs) bands (ev): -14.1414 -14.1414 -14.1160 -14.1160 -6.8410 -6.8410 -3.2165 -3.2165 -3.0254 -3.0254 -2.1304 -2.1304 -1.7337 -1.7337 -1.6893 -1.6893 -1.2043 -1.2043 -0.9211 -0.9211 2.6109 2.6109 2.8953 2.8953 4.0998 4.0998 4.5393 4.5393 4.8824 4.8824 5.5838 5.5838 6.4305 6.4305 6.8195 6.8195 8.0519 8.0519 8.8212 8.8212 10.6497 10.6497 10.6917 10.6917 k = 0.4912 0.3039 0.5383 ( 11716 PWs) bands (ev): -14.1414 -14.1414 -14.1160 -14.1160 -6.8410 -6.8410 -3.2163 -3.2163 -3.0258 -3.0258 -2.1307 -2.1307 -1.7393 -1.7393 -1.6832 -1.6832 -1.2043 -1.2043 -0.9210 -0.9210 2.6114 2.6114 2.8948 2.8948 4.1000 4.1000 4.5395 4.5395 4.8827 4.8827 5.5839 5.5839 6.4302 6.4302 6.8190 6.8190 8.0536 8.0536 8.8192 8.8192 10.6505 10.6505 10.6927 10.6927 k = 0.4825 0.3191 0.5383 ( 11728 PWs) bands (ev): -14.1412 -14.1412 -14.1161 -14.1161 -6.8411 -6.8411 -3.2156 -3.2156 -3.0271 -3.0271 -2.1315 -2.1315 -1.7513 -1.7513 -1.6700 -1.6700 -1.2044 -1.2044 -0.9205 -0.9205 2.6129 2.6129 2.8935 2.8935 4.1003 4.1003 4.5399 4.5399 4.8837 4.8837 5.5843 5.5843 6.4291 6.4291 6.8176 6.8176 8.0586 8.0586 8.8130 8.8130 10.6530 10.6530 10.6955 10.6955 k = 0.4737 0.3343 0.5383 ( 11738 PWs) bands (ev): -14.1410 -14.1410 -14.1163 -14.1163 -6.8413 -6.8413 -3.2144 -3.2144 -3.0293 -3.0293 -2.1330 -2.1330 -1.7647 -1.7647 -1.6546 -1.6546 -1.2046 -1.2046 -0.9198 -0.9198 2.6153 2.6153 2.8913 2.8913 4.1010 4.1010 4.5405 4.5405 4.8855 4.8855 5.5849 5.5849 6.4274 6.4274 6.8153 6.8153 8.0667 8.0667 8.8029 8.8029 10.6572 10.6572 10.7002 10.7002 k = 0.4649 0.3494 0.5383 ( 11732 PWs) bands (ev): -14.1407 -14.1407 -14.1165 -14.1165 -6.8416 -6.8416 -3.2129 -3.2129 -3.0322 -3.0322 -2.1352 -2.1352 -1.7778 -1.7778 -1.6386 -1.6386 -1.2048 -1.2048 -0.9187 -0.9187 2.6186 2.6186 2.8883 2.8883 4.1018 4.1018 4.5414 4.5414 4.8878 4.8878 5.5857 5.5857 6.4251 6.4251 6.8121 6.8121 8.0778 8.0778 8.7893 8.7893 10.6628 10.6628 10.7067 10.7067 k = 0.4561 0.3646 0.5383 ( 11744 PWs) bands (ev): -14.1403 -14.1403 -14.1168 -14.1168 -6.8420 -6.8420 -3.2109 -3.2109 -3.0360 -3.0360 -2.1381 -2.1381 -1.7899 -1.7899 -1.6228 -1.6228 -1.2050 -1.2050 -0.9174 -0.9174 2.6228 2.6228 2.8845 2.8845 4.1029 4.1029 4.5424 4.5424 4.8908 4.8908 5.5867 5.5867 6.4222 6.4222 6.8083 6.8083 8.0916 8.0916 8.7725 8.7725 10.6700 10.6700 10.7151 10.7151 k = 0.4474 0.3798 0.5383 ( 11742 PWs) bands (ev): -14.1398 -14.1398 -14.1171 -14.1171 -6.8424 -6.8424 -3.2084 -3.2084 -3.0403 -3.0403 -2.1418 -2.1418 -1.8006 -1.8006 -1.6075 -1.6075 -1.2053 -1.2053 -0.9158 -0.9158 2.6278 2.6278 2.8800 2.8800 4.1042 4.1042 4.5436 4.5436 4.8943 4.8943 5.5878 5.5878 6.4190 6.4190 6.8038 6.8038 8.1079 8.1079 8.7532 8.7532 10.6786 10.6786 10.7250 10.7250 k = 0.4386 0.3950 0.5383 ( 11750 PWs) bands (ev): -14.1392 -14.1392 -14.1176 -14.1176 -6.8428 -6.8428 -3.2057 -3.2057 -3.0453 -3.0453 -2.1462 -2.1462 -1.8098 -1.8098 -1.5929 -1.5929 -1.2056 -1.2056 -0.9138 -0.9138 2.6334 2.6334 2.8749 2.8749 4.1056 4.1056 4.5450 4.5450 4.8982 4.8982 5.5891 5.5891 6.4155 6.4155 6.7988 6.7988 8.1261 8.1261 8.7318 8.7318 10.6884 10.6884 10.7364 10.7364 k = 0.4298 0.4102 0.5383 ( 11740 PWs) bands (ev): -14.1386 -14.1386 -14.1181 -14.1181 -6.8433 -6.8433 -3.2025 -3.2025 -3.0508 -3.0508 -2.1515 -2.1515 -1.8174 -1.8174 -1.5792 -1.5792 -1.2060 -1.2060 -0.9116 -0.9116 2.6396 2.6396 2.8692 2.8692 4.1071 4.1071 4.5464 4.5464 4.9026 4.9026 5.5905 5.5905 6.4117 6.4117 6.7935 6.7935 8.1459 8.1459 8.7091 8.7091 10.6994 10.6994 10.7488 10.7488 k = 0.4211 0.4254 0.5383 ( 11736 PWs) bands (ev): -14.1379 -14.1379 -14.1186 -14.1186 -6.8439 -6.8439 -3.1991 -3.1991 -3.0566 -3.0566 -2.1573 -2.1573 -1.8235 -1.8235 -1.5665 -1.5665 -1.2064 -1.2064 -0.9092 -0.9092 2.6462 2.6462 2.8632 2.8632 4.1087 4.1087 4.5478 4.5478 4.9073 4.9073 5.5919 5.5919 6.4079 6.4079 6.7881 6.7881 8.1668 8.1668 8.6855 8.6855 10.7114 10.7114 10.7618 10.7618 k = 0.4123 0.4406 0.5383 ( 11746 PWs) bands (ev): -14.1371 -14.1371 -14.1192 -14.1192 -6.8444 -6.8444 -3.1954 -3.1954 -3.0628 -3.0628 -2.1635 -2.1635 -1.8282 -1.8282 -1.5550 -1.5550 -1.2068 -1.2068 -0.9066 -0.9066 2.6532 2.6532 2.8569 2.8569 4.1104 4.1104 4.5492 4.5492 4.9122 4.9122 5.5933 5.5933 6.4042 6.4042 6.7825 6.7825 8.1882 8.1882 8.6619 8.6619 10.7243 10.7243 10.7748 10.7748 k = 0.4035 0.4558 0.5383 ( 11748 PWs) bands (ev): -14.1362 -14.1362 -14.1199 -14.1199 -6.8450 -6.8450 -3.1915 -3.1915 -3.0691 -3.0691 -2.1700 -2.1700 -1.8316 -1.8316 -1.5447 -1.5447 -1.2072 -1.2072 -0.9038 -0.9038 2.6603 2.6603 2.8505 2.8505 4.1121 4.1121 4.5506 4.5506 4.9172 4.9172 5.5946 5.5946 6.4005 6.4005 6.7771 6.7771 8.2096 8.2096 8.6388 8.6388 10.7377 10.7377 10.7871 10.7871 k = 0.3947 0.4710 0.5383 ( 11744 PWs) bands (ev): -14.1353 -14.1353 -14.1207 -14.1207 -6.8455 -6.8455 -3.1874 -3.1874 -3.0755 -3.0755 -2.1764 -2.1764 -1.8341 -1.8341 -1.5356 -1.5356 -1.2075 -1.2075 -0.9010 -0.9010 2.6673 2.6673 2.8441 2.8441 4.1137 4.1137 4.5519 4.5519 4.9222 4.9222 5.5959 5.5959 6.3971 6.3971 6.7720 6.7720 8.2304 8.2304 8.6169 8.6169 10.7514 10.7514 10.7981 10.7981 k = 0.3860 0.4862 0.5383 ( 11744 PWs) bands (ev): -14.1343 -14.1343 -14.1215 -14.1215 -6.8461 -6.8461 -3.1833 -3.1833 -3.0818 -3.0818 -2.1825 -2.1825 -1.8357 -1.8357 -1.5277 -1.5277 -1.2078 -1.2078 -0.8982 -0.8982 2.6741 2.6741 2.8380 2.8380 4.1153 4.1153 4.5531 4.5531 4.9269 4.9269 5.5970 5.5970 6.3941 6.3941 6.7673 6.7673 8.2498 8.2498 8.5968 8.5968 10.7648 10.7648 10.8074 10.8074 k = 0.3772 0.5014 0.5383 ( 11728 PWs) bands (ev): -14.1333 -14.1333 -14.1223 -14.1223 -6.8465 -6.8465 -3.1793 -3.1793 -3.0879 -3.0879 -2.1882 -2.1882 -1.8367 -1.8367 -1.5211 -1.5211 -1.2081 -1.2081 -0.8955 -0.8955 2.6805 2.6805 2.8323 2.8323 4.1167 4.1167 4.5541 4.5541 4.9313 4.9313 5.5980 5.5980 6.3914 6.3914 6.7631 6.7631 8.2673 8.2673 8.5792 8.5792 10.7774 10.7774 10.8152 10.8152 k = 0.3684 0.5166 0.5383 ( 11736 PWs) bands (ev): -14.1322 -14.1322 -14.1233 -14.1233 -6.8470 -6.8470 -3.1755 -3.1755 -3.0935 -3.0935 -2.1931 -2.1931 -1.8374 -1.8374 -1.5158 -1.5158 -1.2083 -1.2083 -0.8931 -0.8931 2.6860 2.6860 2.8273 2.8273 4.1180 4.1180 4.5550 4.5550 4.9352 4.9352 5.5989 5.5989 6.3891 6.3891 6.7595 6.7595 8.2820 8.2820 8.5648 8.5648 10.7884 10.7884 10.8216 10.8216 k = 0.3596 0.5318 0.5383 ( 11742 PWs) bands (ev): -14.1311 -14.1311 -14.1243 -14.1243 -6.8473 -6.8473 -3.1721 -3.1721 -3.0983 -3.0983 -2.1971 -2.1971 -1.8377 -1.8377 -1.5117 -1.5117 -1.2083 -1.2083 -0.8910 -0.8910 2.6906 2.6906 2.8232 2.8232 4.1191 4.1191 4.5556 4.5556 4.9385 4.9385 5.5995 5.5995 6.3873 6.3873 6.7567 6.7567 8.2935 8.2935 8.5538 8.5538 10.7973 10.7973 10.8270 10.8270 k = 0.3509 0.5470 0.5383 ( 11750 PWs) bands (ev): -14.1300 -14.1300 -14.1253 -14.1253 -6.8476 -6.8476 -3.1694 -3.1694 -3.1022 -3.1022 -2.2001 -2.2001 -1.8379 -1.8379 -1.5088 -1.5088 -1.2084 -1.2084 -0.8894 -0.8894 2.6941 2.6941 2.8202 2.8202 4.1199 4.1199 4.5561 4.5561 4.9409 4.9409 5.6000 5.6000 6.3861 6.3861 6.7547 6.7547 8.3015 8.3015 8.5465 8.5465 10.8035 10.8035 10.8314 10.8314 k = 0.3421 0.5622 0.5383 ( 11750 PWs) bands (ev): -14.1288 -14.1288 -14.1264 -14.1264 -6.8478 -6.8478 -3.1676 -3.1676 -3.1046 -3.1046 -2.2019 -2.2019 -1.8380 -1.8380 -1.5071 -1.5071 -1.2083 -1.2083 -0.8884 -0.8884 2.6961 2.6961 2.8183 2.8183 4.1204 4.1204 4.5563 4.5563 4.9425 4.9425 5.6003 5.6003 6.3853 6.3853 6.7535 6.7535 8.3059 8.3059 8.5426 8.5426 10.8072 10.8072 10.8344 10.8344 k = 0.3333 0.5774 0.5383 ( 11748 PWs) bands (ev): -14.1277 -14.1277 -14.1275 -14.1275 -6.8479 -6.8479 -3.1670 -3.1670 -3.1055 -3.1055 -2.2025 -2.2025 -1.8381 -1.8381 -1.5066 -1.5066 -1.2083 -1.2083 -0.8880 -0.8880 2.6968 2.6968 2.8177 2.8177 4.1206 4.1206 4.5564 4.5564 4.9430 4.9430 5.6004 5.6004 6.3850 6.3850 6.7531 6.7531 8.3072 8.3072 8.5415 8.5415 10.8084 10.8084 10.8354 10.8354 k = 0.3333 0.5774 0.5383 ( 11748 PWs) bands (ev): -14.1277 -14.1277 -14.1275 -14.1275 -6.8479 -6.8479 -3.1670 -3.1670 -3.1055 -3.1055 -2.2025 -2.2025 -1.8381 -1.8381 -1.5066 -1.5066 -1.2083 -1.2083 -0.8880 -0.8880 2.6968 2.6968 2.8177 2.8177 4.1206 4.1206 4.5564 4.5564 4.9430 4.9430 5.6004 5.6004 6.3850 6.3850 6.7531 6.7531 8.3072 8.3072 8.5415 8.5415 10.8084 10.8084 10.8354 10.8354 k = 0.3246 0.5622 0.5383 ( 11752 PWs) bands (ev): -14.1289 -14.1289 -14.1264 -14.1264 -6.8478 -6.8478 -3.1675 -3.1675 -3.1047 -3.1047 -2.2019 -2.2019 -1.8380 -1.8380 -1.5071 -1.5071 -1.2084 -1.2084 -0.8884 -0.8884 2.6962 2.6962 2.8183 2.8183 4.1204 4.1204 4.5563 4.5563 4.9425 4.9425 5.6003 5.6003 6.3853 6.3853 6.7535 6.7535 8.3061 8.3061 8.5423 8.5423 10.8071 10.8071 10.8344 10.8344 k = 0.3158 0.5470 0.5383 ( 11756 PWs) bands (ev): -14.1301 -14.1301 -14.1252 -14.1252 -6.8476 -6.8476 -3.1691 -3.1691 -3.1022 -3.1022 -2.2000 -2.2000 -1.8379 -1.8379 -1.5086 -1.5086 -1.2085 -1.2085 -0.8897 -0.8897 2.6944 2.6944 2.8197 2.8197 4.1198 4.1198 4.5561 4.5561 4.9408 4.9408 5.6000 5.6000 6.3860 6.3860 6.7546 6.7546 8.3034 8.3034 8.5440 8.5440 10.8029 10.8029 10.8318 10.8318 k = 0.3070 0.5318 0.5383 ( 11744 PWs) bands (ev): -14.1315 -14.1315 -14.1240 -14.1240 -6.8472 -6.8472 -3.1714 -3.1714 -3.0986 -3.0986 -2.1969 -2.1969 -1.8376 -1.8376 -1.5109 -1.5109 -1.2090 -1.2090 -0.8919 -0.8919 2.6917 2.6917 2.8218 2.8218 4.1187 4.1187 4.5558 4.5558 4.9379 4.9379 5.5997 5.5997 6.3871 6.3871 6.7563 6.7563 8.2995 8.2995 8.5456 8.5456 10.7955 10.7955 10.8279 10.8279 k = 0.2982 0.5166 0.5383 ( 11748 PWs) bands (ev): -14.1329 -14.1329 -14.1227 -14.1227 -6.8467 -6.8467 -3.1740 -3.1740 -3.0939 -3.0939 -2.1926 -2.1926 -1.8372 -1.8372 -1.5140 -1.5140 -1.2097 -1.2097 -0.8952 -0.8952 2.6884 2.6884 2.8242 2.8242 4.1172 4.1172 4.5554 4.5554 4.9339 4.9339 5.5992 5.5992 6.3886 6.3886 6.7586 6.7586 8.2949 8.2949 8.5466 8.5466 10.7849 10.7849 10.8229 10.8229 k = 0.2895 0.5014 0.5383 ( 11732 PWs) bands (ev): -14.1343 -14.1343 -14.1215 -14.1215 -6.8460 -6.8460 -3.1766 -3.1766 -3.0886 -3.0886 -2.1872 -2.1872 -1.8365 -1.8365 -1.5177 -1.5177 -1.2109 -1.2109 -0.8996 -0.8996 2.6847 2.6847 2.8268 2.8268 4.1153 4.1153 4.5551 4.5551 4.9288 4.9288 5.5986 5.5986 6.3904 6.3904 6.7613 6.7613 8.2899 8.2899 8.5463 8.5463 10.7711 10.7711 10.8173 10.8173 k = 0.2807 0.4862 0.5383 ( 11726 PWs) bands (ev): -14.1358 -14.1358 -14.1203 -14.1203 -6.8451 -6.8451 -3.1790 -3.1790 -3.0828 -3.0828 -2.1807 -2.1807 -1.8354 -1.8354 -1.5219 -1.5219 -1.2126 -1.2126 -0.9052 -0.9052 2.6807 2.6807 2.8292 2.8292 4.1128 4.1128 4.5547 4.5547 4.9227 4.9227 5.5980 5.5980 6.3924 6.3924 6.7643 6.7643 8.2845 8.2845 8.5444 8.5444 10.7544 10.7544 10.8113 10.8113 k = 0.2719 0.4710 0.5383 ( 11722 PWs) bands (ev): -14.1373 -14.1373 -14.1191 -14.1191 -6.8441 -6.8441 -3.1810 -3.1810 -3.0767 -3.0767 -2.1732 -2.1732 -1.8340 -1.8340 -1.5264 -1.5264 -1.2150 -1.2150 -0.9120 -0.9120 2.6765 2.6765 2.8313 2.8313 4.1098 4.1098 4.5544 4.5544 4.9156 4.9156 5.5974 5.5974 6.3946 6.3946 6.7675 6.7675 8.2787 8.2787 8.5406 8.5406 10.7351 10.7351 10.8056 10.8056 k = 0.2632 0.4558 0.5383 ( 11714 PWs) bands (ev): -14.1388 -14.1388 -14.1179 -14.1179 -6.8428 -6.8428 -3.1825 -3.1825 -3.0703 -3.0703 -2.1649 -2.1649 -1.8320 -1.8320 -1.5311 -1.5311 -1.2180 -1.2180 -0.9201 -0.9201 2.6724 2.6724 2.8329 2.8329 4.1063 4.1063 4.5543 4.5543 4.9079 4.9079 5.5967 5.5967 6.3969 6.3969 6.7707 6.7707 8.2722 8.2722 8.5349 8.5349 10.7139 10.7139 10.8006 10.8006 k = 0.2544 0.4406 0.5383 ( 11722 PWs) bands (ev): -14.1404 -14.1404 -14.1168 -14.1168 -6.8414 -6.8414 -3.1833 -3.1833 -3.0639 -3.0639 -2.1558 -2.1558 -1.8296 -1.8296 -1.5360 -1.5360 -1.2219 -1.2219 -0.9294 -0.9294 2.6683 2.6683 2.8340 2.8340 4.1022 4.1022 4.5544 4.5544 4.8995 4.8995 5.5961 5.5961 6.3991 6.3991 6.7739 6.7739 8.2649 8.2649 8.5270 8.5270 10.6914 10.6914 10.7964 10.7964 k = 0.2456 0.4254 0.5383 ( 11706 PWs) bands (ev): -14.1420 -14.1420 -14.1156 -14.1156 -6.8398 -6.8398 -3.1835 -3.1835 -3.0574 -3.0574 -2.1460 -2.1460 -1.8266 -1.8266 -1.5407 -1.5407 -1.2265 -1.2265 -0.9401 -0.9401 2.6642 2.6642 2.8345 2.8345 4.0977 4.0977 4.5548 4.5548 4.8906 4.8906 5.5955 5.5955 6.4013 6.4013 6.7769 6.7769 8.2565 8.2565 8.5171 8.5171 10.6683 10.6683 10.7933 10.7933 k = 0.2368 0.4102 0.5383 ( 11714 PWs) bands (ev): -14.1436 -14.1436 -14.1145 -14.1145 -6.8380 -6.8380 -3.1829 -3.1829 -3.0509 -3.0509 -2.1356 -2.1356 -1.8229 -1.8229 -1.5453 -1.5453 -1.2320 -1.2320 -0.9520 -0.9520 2.6602 2.6602 2.8342 2.8342 4.0927 4.0927 4.5554 4.5554 4.8815 4.8815 5.5949 5.5949 6.4034 6.4034 6.7797 6.7797 8.2467 8.2467 8.5051 8.5051 10.6455 10.6455 10.7911 10.7911 k = 0.2281 0.3950 0.5383 ( 11714 PWs) bands (ev): -14.1453 -14.1453 -14.1135 -14.1135 -6.8360 -6.8360 -3.1815 -3.1815 -3.0446 -3.0446 -2.1246 -2.1246 -1.8187 -1.8187 -1.5496 -1.5496 -1.2385 -1.2385 -0.9653 -0.9653 2.6563 2.6563 2.8333 2.8333 4.0872 4.0872 4.5564 4.5564 4.8723 4.8723 5.5945 5.5945 6.4053 6.4053 6.7822 6.7822 8.2353 8.2353 8.4910 8.4910 10.6235 10.6235 10.7898 10.7898 k = 0.2193 0.3798 0.5383 ( 11714 PWs) bands (ev): -14.1469 -14.1469 -14.1125 -14.1125 -6.8339 -6.8339 -3.1792 -3.1792 -3.0383 -3.0383 -2.1132 -2.1132 -1.8138 -1.8138 -1.5535 -1.5535 -1.2458 -1.2458 -0.9798 -0.9798 2.6525 2.6525 2.8316 2.8316 4.0813 4.0813 4.5578 4.5578 4.8631 4.8631 5.5941 5.5941 6.4070 6.4070 6.7843 6.7843 8.2219 8.2219 8.4750 8.4750 10.6028 10.6028 10.7892 10.7892 k = 0.2105 0.3646 0.5383 ( 11710 PWs) bands (ev): -14.1486 -14.1486 -14.1115 -14.1115 -6.8316 -6.8316 -3.1762 -3.1762 -3.0323 -3.0323 -2.1015 -2.1015 -1.8083 -1.8083 -1.5569 -1.5569 -1.2539 -1.2539 -0.9957 -0.9957 2.6486 2.6486 2.8292 2.8292 4.0750 4.0750 4.5597 4.5597 4.8542 4.8542 5.5939 5.5939 6.4085 6.4085 6.7860 6.7860 8.2065 8.2065 8.4571 8.4571 10.5840 10.5840 10.7892 10.7892 k = 0.2018 0.3494 0.5383 ( 11714 PWs) bands (ev): -14.1502 -14.1502 -14.1105 -14.1105 -6.8291 -6.8291 -3.1724 -3.1724 -3.0265 -3.0265 -2.0893 -2.0893 -1.8022 -1.8022 -1.5597 -1.5597 -1.2630 -1.2630 -1.0127 -1.0127 2.6448 2.6448 2.8261 2.8261 4.0683 4.0683 4.5620 4.5620 4.8457 4.8457 5.5938 5.5938 6.4097 6.4097 6.7874 6.7874 8.1889 8.1889 8.4373 8.4373 10.5673 10.5673 10.7898 10.7898 k = 0.1930 0.3343 0.5383 ( 11702 PWs) bands (ev): -14.1518 -14.1518 -14.1096 -14.1096 -6.8265 -6.8265 -3.1677 -3.1677 -3.0209 -3.0209 -2.0769 -2.0769 -1.7956 -1.7956 -1.5619 -1.5619 -1.2728 -1.2728 -1.0310 -1.0310 2.6409 2.6409 2.8223 2.8223 4.0614 4.0614 4.5648 4.5648 4.8376 4.8376 5.5939 5.5939 6.4107 6.4107 6.7883 6.7883 8.1691 8.1691 8.4158 8.4158 10.5531 10.5531 10.7911 10.7911 k = 0.1842 0.3191 0.5383 ( 11698 PWs) bands (ev): -14.1535 -14.1535 -14.1088 -14.1088 -6.8238 -6.8238 -3.1623 -3.1623 -3.0157 -3.0157 -2.0642 -2.0642 -1.7885 -1.7885 -1.5633 -1.5633 -1.2835 -1.2835 -1.0505 -1.0505 2.6368 2.6368 2.8179 2.8179 4.0543 4.0543 4.5681 4.5681 4.8302 4.8302 5.5942 5.5942 6.4114 6.4114 6.7888 6.7888 8.1469 8.1469 8.3925 8.3925 10.5415 10.5415 10.7933 10.7933 k = 0.1754 0.3039 0.5383 ( 11702 PWs) bands (ev): -14.1551 -14.1551 -14.1080 -14.1080 -6.8211 -6.8211 -3.1562 -3.1562 -3.0107 -3.0107 -2.0512 -2.0512 -1.7809 -1.7809 -1.5640 -1.5640 -1.2948 -1.2948 -1.0711 -1.0711 2.6327 2.6327 2.8129 2.8129 4.0469 4.0469 4.5719 4.5719 4.8235 4.8235 5.5947 5.5947 6.4119 6.4119 6.7889 6.7889 8.1227 8.1227 8.3677 8.3677 10.5327 10.5327 10.7964 10.7964 k = 0.1667 0.2887 0.5383 ( 11708 PWs) bands (ev): -14.1567 -14.1567 -14.1072 -14.1072 -6.8182 -6.8182 -3.1493 -3.1493 -3.0061 -3.0061 -2.0380 -2.0380 -1.7730 -1.7730 -1.5639 -1.5639 -1.3068 -1.3068 -1.0927 -1.0927 2.6283 2.6283 2.8075 2.8075 4.0395 4.0395 4.5763 4.5763 4.8176 4.8176 5.5954 5.5954 6.4122 6.4122 6.7886 6.7886 8.0964 8.0964 8.3413 8.3413 10.5266 10.5266 10.8006 10.8006 k = 0.1579 0.2735 0.5383 ( 11716 PWs) bands (ev): -14.1582 -14.1582 -14.1065 -14.1065 -6.8153 -6.8153 -3.1419 -3.1419 -3.0018 -3.0018 -2.0246 -2.0246 -1.7647 -1.7647 -1.5631 -1.5631 -1.3193 -1.3193 -1.1153 -1.1153 2.6237 2.6237 2.8016 2.8016 4.0321 4.0321 4.5811 4.5811 4.8126 4.8126 5.5963 5.5963 6.4124 6.4124 6.7881 6.7881 8.0683 8.0683 8.3137 8.3137 10.5232 10.5232 10.8059 10.8059 k = 0.1491 0.2583 0.5383 ( 11708 PWs) bands (ev): -14.1597 -14.1597 -14.1058 -14.1058 -6.8123 -6.8123 -3.1339 -3.1339 -2.9978 -2.9978 -2.0109 -2.0109 -1.7562 -1.7562 -1.5615 -1.5615 -1.3322 -1.3322 -1.1388 -1.1388 2.6188 2.6188 2.7955 2.7955 4.0247 4.0247 4.5863 4.5863 4.8085 4.8085 5.5975 5.5975 6.4124 6.4124 6.7873 6.7873 8.0387 8.0387 8.2848 8.2848 10.5223 10.5223 10.8123 10.8123 k = 0.1404 0.2431 0.5383 ( 11700 PWs) bands (ev): -14.1612 -14.1612 -14.1052 -14.1052 -6.8094 -6.8094 -3.1255 -3.1255 -2.9943 -2.9943 -1.9970 -1.9970 -1.7475 -1.7475 -1.5592 -1.5592 -1.3456 -1.3456 -1.1631 -1.1631 2.6137 2.6137 2.7892 2.7892 4.0174 4.0174 4.5919 4.5919 4.8052 4.8052 5.5989 5.5989 6.4123 6.4123 6.7862 6.7862 8.0078 8.0078 8.2549 8.2549 10.5234 10.5234 10.8197 10.8197 k = 0.1316 0.2279 0.5383 ( 11696 PWs) bands (ev): -14.1626 -14.1626 -14.1046 -14.1046 -6.8064 -6.8064 -3.1167 -3.1167 -2.9911 -2.9911 -1.9827 -1.9827 -1.7386 -1.7386 -1.5564 -1.5564 -1.3592 -1.3592 -1.1881 -1.1881 2.6084 2.6084 2.7827 2.7827 4.0103 4.0103 4.5978 4.5978 4.8029 4.8029 5.6005 5.6005 6.4122 6.4122 6.7851 6.7851 7.9759 7.9759 8.2243 8.2243 10.5260 10.5260 10.8273 10.8273 k = 0.1228 0.2127 0.5383 ( 11694 PWs) bands (ev): -14.1639 -14.1639 -14.1040 -14.1040 -6.8035 -6.8035 -3.1076 -3.1076 -2.9883 -2.9883 -1.9682 -1.9682 -1.7295 -1.7295 -1.5531 -1.5531 -1.3730 -1.3730 -1.2137 -1.2137 2.6028 2.6028 2.7763 2.7763 4.0034 4.0034 4.6038 4.6038 4.8015 4.8015 5.6024 5.6024 6.4120 6.4120 6.7838 6.7838 7.9435 7.9435 8.1932 8.1932 10.5296 10.5296 10.8336 10.8336 k = 0.1140 0.1975 0.5383 ( 11698 PWs) bands (ev): -14.1652 -14.1652 -14.1035 -14.1035 -6.8007 -6.8007 -3.0983 -3.0983 -2.9858 -2.9858 -1.9534 -1.9534 -1.7203 -1.7203 -1.5494 -1.5494 -1.3869 -1.3869 -1.2397 -1.2397 2.5970 2.5970 2.7699 2.7699 3.9968 3.9968 4.6100 4.6100 4.8010 4.8010 5.6045 5.6045 6.4119 6.4119 6.7824 6.7824 7.9108 7.9108 8.1620 8.1620 10.5335 10.5335 10.8356 10.8356 k = 0.1053 0.1823 0.5383 ( 11698 PWs) bands (ev): -14.1664 -14.1664 -14.1031 -14.1031 -6.7979 -6.7979 -3.0889 -3.0889 -2.9838 -2.9838 -1.9383 -1.9383 -1.7111 -1.7111 -1.5454 -1.5454 -1.4008 -1.4008 -1.2660 -1.2660 2.5912 2.5912 2.7636 2.7636 3.9906 3.9906 4.6162 4.6162 4.8012 4.8012 5.6067 5.6067 6.4117 6.4117 6.7811 6.7811 7.8784 7.8784 8.1309 8.1309 10.5369 10.5369 10.8357 10.8357 k = 0.0965 0.1671 0.5383 ( 11682 PWs) bands (ev): -14.1676 -14.1676 -14.1027 -14.1027 -6.7953 -6.7953 -3.0795 -3.0795 -2.9821 -2.9821 -1.9228 -1.9228 -1.7018 -1.7018 -1.5413 -1.5413 -1.4145 -1.4145 -1.2924 -1.2924 2.5852 2.5852 2.7576 2.7576 3.9847 3.9847 4.6223 4.6223 4.8023 4.8023 5.6091 5.6091 6.4117 6.4117 6.7797 6.7797 7.8465 7.8465 8.1004 8.1004 10.5392 10.5392 10.8375 10.8375 k = 0.0877 0.1519 0.5383 ( 11670 PWs) bands (ev): -14.1687 -14.1687 -14.1023 -14.1023 -6.7928 -6.7928 -3.0703 -3.0703 -2.9808 -2.9808 -1.9071 -1.9071 -1.6925 -1.6925 -1.5373 -1.5373 -1.4280 -1.4280 -1.3187 -1.3187 2.5793 2.5793 2.7519 2.7519 3.9793 3.9793 4.6281 4.6281 4.8039 4.8039 5.6116 5.6116 6.4117 6.4117 6.7785 6.7785 7.8156 7.8156 8.0708 8.0708 10.5400 10.5400 10.8421 10.8421 k = 0.0789 0.1367 0.5383 ( 11686 PWs) bands (ev): -14.1696 -14.1696 -14.1020 -14.1020 -6.7904 -6.7904 -3.0612 -3.0612 -2.9800 -2.9800 -1.8911 -1.8911 -1.6832 -1.6832 -1.5336 -1.5336 -1.4410 -1.4410 -1.3447 -1.3447 2.5736 2.5736 2.7466 2.7466 3.9743 3.9743 4.6336 4.6336 4.8061 4.8061 5.6141 5.6141 6.4117 6.4117 6.7773 6.7773 7.7861 7.7861 8.0425 8.0425 10.5392 10.5392 10.8498 10.8498 k = 0.0702 0.1215 0.5383 ( 11686 PWs) bands (ev): -14.1705 -14.1705 -14.1017 -14.1017 -6.7883 -6.7883 -3.0525 -3.0525 -2.9795 -2.9795 -1.8750 -1.8750 -1.6741 -1.6741 -1.5303 -1.5303 -1.4536 -1.4536 -1.3700 -1.3700 2.5681 2.5681 2.7417 2.7417 3.9698 3.9698 4.6387 4.6387 4.8087 4.8087 5.6166 5.6166 6.4118 6.4118 6.7763 6.7763 7.7583 7.7583 8.0159 8.0159 10.5370 10.5370 10.8599 10.8599 k = 0.0614 0.1064 0.5383 ( 11698 PWs) bands (ev): -14.1713 -14.1713 -14.1014 -14.1014 -6.7863 -6.7863 -3.0441 -3.0441 -2.9794 -2.9794 -1.8588 -1.8588 -1.6652 -1.6652 -1.5277 -1.5277 -1.4653 -1.4653 -1.3944 -1.3944 2.5629 2.5629 2.7372 2.7372 3.9658 3.9658 4.6433 4.6433 4.8115 4.8115 5.6191 5.6191 6.4120 6.4120 6.7753 6.7753 7.7328 7.7328 7.9914 7.9914 10.5337 10.5337 10.8716 10.8716 k = 0.0526 0.0912 0.5383 ( 11678 PWs) bands (ev): -14.1720 -14.1720 -14.1012 -14.1012 -6.7846 -6.7846 -3.0363 -3.0363 -2.9798 -2.9798 -1.8429 -1.8429 -1.6567 -1.6567 -1.5263 -1.5263 -1.4759 -1.4759 -1.4172 -1.4172 2.5582 2.5582 2.7333 2.7333 3.9623 3.9623 4.6474 4.6474 4.8144 4.8144 5.6214 5.6214 6.4122 6.4122 6.7746 6.7746 7.7097 7.7097 7.9693 7.9693 10.5299 10.5299 10.8838 10.8838 k = 0.0439 0.0760 0.5383 ( 11686 PWs) bands (ev): -14.1726 -14.1726 -14.1010 -14.1010 -6.7831 -6.7831 -3.0291 -3.0291 -2.9806 -2.9806 -1.8275 -1.8275 -1.6486 -1.6486 -1.5265 -1.5265 -1.4848 -1.4848 -1.4380 -1.4380 2.5540 2.5540 2.7299 2.7299 3.9593 3.9593 4.6509 4.6509 4.8172 4.8172 5.6234 5.6234 6.4125 6.4125 6.7739 6.7739 7.6896 7.6896 7.9500 7.9500 10.5258 10.5258 10.8956 10.8956 k = 0.0351 0.0608 0.5383 ( 11672 PWs) bands (ev): -14.1731 -14.1731 -14.1009 -14.1009 -6.7818 -6.7818 -3.0225 -3.0225 -2.9817 -2.9817 -1.8131 -1.8131 -1.6412 -1.6412 -1.5290 -1.5290 -1.4916 -1.4916 -1.4559 -1.4559 2.5504 2.5504 2.7270 2.7270 3.9569 3.9569 4.6538 4.6538 4.8197 4.8197 5.6253 5.6253 6.4127 6.4127 6.7734 6.7734 7.6726 7.6726 7.9337 7.9337 10.5220 10.5220 10.9060 10.9060 k = 0.0263 0.0456 0.5383 ( 11668 PWs) bands (ev): -14.1735 -14.1735 -14.1008 -14.1008 -6.7809 -6.7809 -3.0168 -3.0168 -2.9831 -2.9831 -1.8004 -1.8004 -1.6349 -1.6349 -1.5333 -1.5333 -1.4965 -1.4965 -1.4699 -1.4699 2.5476 2.5476 2.7248 2.7248 3.9550 3.9550 4.6561 4.6561 4.8219 4.8219 5.6267 5.6267 6.4129 6.4129 6.7731 6.7731 7.6591 7.6591 7.9208 7.9208 10.5187 10.5187 10.9144 10.9144 k = 0.0175 0.0304 0.5383 ( 11672 PWs) bands (ev): -14.1737 -14.1737 -14.1007 -14.1007 -6.7802 -6.7802 -3.0122 -3.0122 -2.9846 -2.9846 -1.7903 -1.7903 -1.6301 -1.6301 -1.5382 -1.5382 -1.5004 -1.5004 -1.4792 -1.4792 2.5455 2.5455 2.7232 2.7232 3.9537 3.9537 4.6577 4.6577 4.8235 4.8235 5.6278 5.6278 6.4131 6.4131 6.7728 6.7728 7.6493 7.6493 7.9114 7.9114 10.5162 10.5162 10.9205 10.9205 k = 0.0088 0.0152 0.5383 ( 11696 PWs) bands (ev): -14.1739 -14.1739 -14.1006 -14.1006 -6.7797 -6.7797 -3.0091 -3.0091 -2.9859 -2.9859 -1.7836 -1.7836 -1.6270 -1.6270 -1.5420 -1.5420 -1.5035 -1.5035 -1.4838 -1.4838 2.5443 2.5443 2.7222 2.7222 3.9529 3.9529 4.6587 4.6587 4.8246 4.8246 5.6285 5.6285 6.4132 6.4132 6.7726 6.7726 7.6433 7.6433 7.9058 7.9058 10.5146 10.5146 10.9241 10.9241 k = 0.0000 0.0000 0.5383 ( 11704 PWs) bands (ev): -14.1740 -14.1740 -14.1006 -14.1006 -6.7796 -6.7796 -3.0079 -3.0079 -2.9864 -2.9864 -1.7813 -1.7813 -1.6259 -1.6259 -1.5435 -1.5435 -1.5048 -1.5048 -1.4851 -1.4851 2.5438 2.5438 2.7219 2.7219 3.9526 3.9526 4.6590 4.6590 4.8249 4.8249 5.6287 5.6287 6.4133 6.4133 6.7726 6.7726 7.6413 7.6413 7.9038 7.9038 10.5141 10.5141 10.9254 10.9254 k = 0.5000 0.2887 0.5383 ( 11724 PWs) bands (ev): -14.1414 -14.1414 -14.1160 -14.1160 -6.8410 -6.8410 -3.2165 -3.2165 -3.0254 -3.0254 -2.1304 -2.1304 -1.7337 -1.7337 -1.6893 -1.6893 -1.2043 -1.2043 -0.9211 -0.9211 2.6109 2.6109 2.8953 2.8953 4.0998 4.0998 4.5393 4.5393 4.8824 4.8824 5.5838 5.5838 6.4305 6.4305 6.8195 6.8195 8.0519 8.0519 8.8212 8.8212 10.6497 10.6497 10.6917 10.6917 k = 0.5000 0.2887 0.5209 ( 11724 PWs) bands (ev): -14.1416 -14.1416 -14.1159 -14.1159 -6.8416 -6.8416 -3.2161 -3.2161 -3.0251 -3.0251 -2.1295 -2.1295 -1.7354 -1.7354 -1.6863 -1.6863 -1.2046 -1.2046 -0.9203 -0.9203 2.6122 2.6122 2.8965 2.8965 4.0939 4.0939 4.5393 4.5393 4.8834 4.8834 5.5837 5.5837 6.4236 6.4236 6.8107 6.8107 8.0599 8.0599 8.8258 8.8258 10.6504 10.6504 10.6860 10.6860 k = 0.5000 0.2887 0.5036 ( 11734 PWs) bands (ev): -14.1420 -14.1420 -14.1155 -14.1155 -6.8433 -6.8433 -3.2149 -3.2149 -3.0242 -3.0242 -2.1267 -2.1267 -1.7394 -1.7394 -1.6786 -1.6786 -1.2056 -1.2056 -0.9177 -0.9177 2.6161 2.6161 2.9003 2.9003 4.0761 4.0761 4.5391 4.5391 4.8864 4.8864 5.5836 5.5836 6.4031 6.4031 6.7852 6.7852 8.0831 8.0831 8.8391 8.8391 10.6456 10.6456 10.6760 10.6760 k = 0.5000 0.2887 0.4862 ( 11744 PWs) bands (ev): -14.1428 -14.1428 -14.1149 -14.1149 -6.8462 -6.8462 -3.2130 -3.2130 -3.0227 -3.0227 -2.1223 -2.1223 -1.7440 -1.7440 -1.6680 -1.6680 -1.2071 -1.2071 -0.9134 -0.9134 2.6225 2.6225 2.9065 2.9065 4.0471 4.0471 4.5387 4.5387 4.8910 4.8910 5.5833 5.5833 6.3698 6.3698 6.7446 6.7446 8.1194 8.1194 8.8605 8.8605 10.6168 10.6168 10.6811 10.6811 k = 0.5000 0.2887 0.4689 ( 11734 PWs) bands (ev): -14.1438 -14.1438 -14.1141 -14.1141 -6.8502 -6.8502 -3.2103 -3.2103 -3.0206 -3.0206 -2.1162 -2.1162 -1.7480 -1.7480 -1.6556 -1.6556 -1.2092 -1.2092 -0.9072 -0.9072 2.6314 2.6314 2.9152 2.9152 4.0074 4.0074 4.5381 4.5381 4.8968 4.8968 5.5828 5.5828 6.3250 6.3250 6.6915 6.6915 8.1662 8.1662 8.8889 8.8889 10.5700 10.5700 10.6965 10.6965 k = 0.5000 0.2887 0.4515 ( 11732 PWs) bands (ev): -14.1450 -14.1450 -14.1132 -14.1132 -6.8553 -6.8553 -3.2070 -3.2070 -3.0179 -3.0179 -2.1088 -2.1088 -1.7510 -1.7510 -1.6420 -1.6420 -1.2116 -1.2116 -0.8991 -0.8991 2.6429 2.6429 2.9263 2.9263 3.9579 3.9579 4.5371 4.5371 4.9033 4.9033 5.5823 5.5823 6.2700 6.2700 6.6283 6.6283 8.2206 8.2206 8.9228 8.9228 10.5110 10.5110 10.7177 10.7177 k = 0.5000 0.2887 0.4341 ( 11736 PWs) bands (ev): -14.1464 -14.1464 -14.1121 -14.1121 -6.8613 -6.8613 -3.2031 -3.2031 -3.0146 -3.0146 -2.1001 -2.1001 -1.7525 -1.7525 -1.6277 -1.6277 -1.2142 -1.2142 -0.8889 -0.8889 2.6569 2.6569 2.9399 2.9399 3.8994 3.8994 4.5358 4.5358 4.9100 4.9100 5.5816 5.5816 6.2066 6.2066 6.5570 6.5570 8.2799 8.2799 8.9610 8.9610 10.4428 10.4428 10.7434 10.7434 k = 0.5000 0.2887 0.4168 ( 11728 PWs) bands (ev): -14.1478 -14.1478 -14.1111 -14.1111 -6.8683 -6.8683 -3.1988 -3.1988 -3.0108 -3.0108 -2.0906 -2.0906 -1.7524 -1.7524 -1.6131 -1.6131 -1.2170 -1.2170 -0.8763 -0.8763 2.6734 2.6734 2.9560 2.9560 3.8326 3.8326 4.5340 4.5340 4.9166 4.9166 5.5808 5.5808 6.1364 6.1364 6.4796 6.4796 8.3418 8.3418 9.0018 9.0018 10.3675 10.3675 10.7703 10.7703 k = 0.5000 0.2887 0.3994 ( 11724 PWs) bands (ev): -14.1494 -14.1494 -14.1099 -14.1099 -6.8761 -6.8761 -3.1941 -3.1941 -3.0064 -3.0064 -2.0803 -2.0803 -1.7507 -1.7507 -1.5985 -1.5985 -1.2196 -1.2196 -0.8610 -0.8610 2.6923 2.6923 2.9745 2.9745 3.7584 3.7584 4.5318 4.5318 4.9224 4.9224 5.5799 5.5799 6.0607 6.0607 6.3975 6.3975 8.4043 8.4043 9.0440 9.0440 10.2872 10.2872 10.7760 10.7760 k = 0.5000 0.2887 0.3820 ( 11716 PWs) bands (ev): -14.1510 -14.1510 -14.1088 -14.1088 -6.8846 -6.8846 -3.1891 -3.1891 -3.0015 -3.0015 -2.0697 -2.0697 -1.7474 -1.7474 -1.5842 -1.5842 -1.2220 -1.2220 -0.8427 -0.8427 2.7135 2.7135 2.9954 2.9954 3.6776 3.6776 4.5290 4.5290 4.9273 4.9273 5.5788 5.5788 5.9811 5.9811 6.3120 6.3120 8.4657 8.4657 9.0864 9.0864 10.2037 10.2037 10.7471 10.7471 k = 0.5000 0.2887 0.3647 ( 11724 PWs) bands (ev): -14.1526 -14.1526 -14.1077 -14.1077 -6.8937 -6.8937 -3.1840 -3.1840 -2.9962 -2.9962 -2.0587 -2.0587 -1.7425 -1.7425 -1.5707 -1.5707 -1.2240 -1.2240 -0.8210 -0.8210 2.7370 2.7370 3.0187 3.0187 3.5910 3.5910 4.5257 4.5257 4.9307 4.9307 5.5774 5.5774 5.8990 5.8990 6.2241 6.2241 8.5243 8.5243 9.1279 9.1279 10.1184 10.1184 10.7151 10.7151 k = 0.5000 0.2887 0.3473 ( 11714 PWs) bands (ev): -14.1543 -14.1543 -14.1065 -14.1065 -6.9033 -6.9033 -3.1787 -3.1787 -2.9903 -2.9903 -2.0477 -2.0477 -1.7361 -1.7361 -1.5584 -1.5584 -1.2255 -1.2255 -0.7955 -0.7955 2.7625 2.7625 3.0442 3.0442 3.4994 3.4994 4.5217 4.5217 4.9322 4.9322 5.5758 5.5758 5.8157 5.8157 6.1346 6.1346 8.5790 8.5790 9.1677 9.1677 10.0327 10.0327 10.6873 10.6873 k = 0.5000 0.2887 0.3299 ( 11704 PWs) bands (ev): -14.1560 -14.1560 -14.1054 -14.1054 -6.9133 -6.9133 -3.1734 -3.1734 -2.9841 -2.9841 -2.0367 -2.0367 -1.7284 -1.7284 -1.5475 -1.5475 -1.2265 -1.2265 -0.7657 -0.7657 2.7896 2.7896 3.0717 3.0717 3.4041 3.4041 4.5169 4.5169 4.9313 4.9313 5.5735 5.5735 5.7326 5.7326 6.0445 6.0445 8.6285 8.6285 9.2054 9.2054 9.9476 9.9476 10.6657 10.6657 k = 0.5000 0.2887 0.3126 ( 11702 PWs) bands (ev): -14.1576 -14.1576 -14.1044 -14.1044 -6.9236 -6.9236 -3.1682 -3.1682 -2.9775 -2.9775 -2.0259 -2.0259 -1.7197 -1.7197 -1.5386 -1.5386 -1.2269 -1.2269 -0.7311 -0.7311 2.8176 2.8176 3.1003 3.1003 3.3072 3.3072 4.5111 4.5111 4.9273 4.9273 5.5693 5.5693 5.6523 5.6523 5.9544 5.9544 8.6720 8.6720 9.2405 9.2405 9.8639 9.8639 10.6510 10.6510 k = 0.5000 0.2887 0.2952 ( 11694 PWs) bands (ev): -14.1593 -14.1593 -14.1034 -14.1034 -6.9341 -6.9341 -3.1632 -3.1632 -2.9707 -2.9707 -2.0151 -2.0151 -1.7102 -1.7102 -1.5316 -1.5316 -1.2268 -1.2268 -0.6915 -0.6915 2.8444 2.8444 3.1246 3.1246 3.2170 3.2170 4.5044 4.5044 4.9191 4.9191 5.5505 5.5505 5.5887 5.5887 5.8653 5.8653 8.7087 8.7087 9.2729 9.2729 9.7824 9.7824 10.6441 10.6441 k = 0.5000 0.2887 0.2778 ( 11712 PWs) bands (ev): -14.1609 -14.1609 -14.1024 -14.1024 -6.9446 -6.9446 -3.1583 -3.1583 -2.9637 -2.9637 -2.0044 -2.0044 -1.7000 -1.7000 -1.5267 -1.5267 -1.2264 -1.2264 -0.6466 -0.6466 2.8637 2.8637 3.0958 3.0958 3.1889 3.1889 4.4963 4.4963 4.9055 4.9055 5.4877 5.4877 5.5723 5.5723 5.7786 5.7786 8.7380 8.7380 9.3026 9.3026 9.7037 9.7037 10.6449 10.6449 k = 0.5000 0.2887 0.2605 ( 11708 PWs) bands (ev): -14.1624 -14.1624 -14.1015 -14.1015 -6.9551 -6.9551 -3.1536 -3.1536 -2.9566 -2.9566 -1.9938 -1.9938 -1.6896 -1.6896 -1.5239 -1.5239 -1.2258 -1.2258 -0.5964 -0.5964 2.8537 2.8537 3.0404 3.0404 3.2187 3.2187 4.4866 4.4866 4.8851 4.8851 5.4202 5.4202 5.5633 5.5633 5.6971 5.6971 8.7601 8.7601 9.3297 9.3297 9.6285 9.6285 10.6536 10.6536 k = 0.5000 0.2887 0.2431 ( 11712 PWs) bands (ev): -14.1639 -14.1639 -14.1006 -14.1006 -6.9655 -6.9655 -3.1492 -3.1492 -2.9494 -2.9494 -1.9833 -1.9833 -1.6791 -1.6791 -1.5229 -1.5229 -1.2251 -1.2251 -0.5408 -0.5408 2.7888 2.7888 3.0341 3.0341 3.2568 3.2568 4.4750 4.4750 4.8564 4.8564 5.3592 5.3592 5.5434 5.5434 5.6305 5.6305 8.7749 8.7749 9.3541 9.3541 9.5571 9.5571 10.6695 10.6695 k = 0.5000 0.2887 0.2257 ( 11732 PWs) bands (ev): -14.1653 -14.1653 -14.0998 -14.0998 -6.9756 -6.9756 -3.1451 -3.1451 -2.9423 -2.9423 -1.9728 -1.9728 -1.6687 -1.6687 -1.5236 -1.5236 -1.2246 -1.2246 -0.4801 -0.4801 2.6907 2.6907 3.0607 3.0607 3.2985 3.2985 4.4610 4.4610 4.8183 4.8183 5.3066 5.3066 5.4944 5.4944 5.5973 5.5973 8.7831 8.7831 9.3753 9.3753 9.4909 9.4909 10.6919 10.6919 k = 0.5000 0.2887 0.2084 ( 11724 PWs) bands (ev): -14.1667 -14.1667 -14.0990 -14.0990 -6.9853 -6.9853 -3.1413 -3.1413 -2.9354 -2.9354 -1.9623 -1.9623 -1.6587 -1.6587 -1.5257 -1.5257 -1.2243 -1.2243 -0.4147 -0.4147 2.5812 2.5812 3.0995 3.0995 3.3428 3.3428 4.4440 4.4440 4.7709 4.7709 5.2618 5.2618 5.4291 5.4291 5.5863 5.5863 8.7855 8.7855 9.3877 9.3877 9.4358 9.4358 10.7197 10.7197 k = 0.5000 0.2887 0.1910 ( 11722 PWs) bands (ev): -14.1680 -14.1680 -14.0983 -14.0983 -6.9946 -6.9946 -3.1377 -3.1377 -2.9287 -2.9287 -1.9519 -1.9519 -1.6493 -1.6493 -1.5288 -1.5288 -1.2242 -1.2242 -0.3449 -0.3449 2.4676 2.4676 3.1443 3.1443 3.3894 3.3894 4.4231 4.4231 4.7157 4.7157 5.2221 5.2221 5.3662 5.3662 5.5814 5.5814 8.7829 8.7829 9.3569 9.3569 9.4265 9.4265 10.7515 10.7515 k = 0.5000 0.2887 0.1736 ( 11694 PWs) bands (ev): -14.1691 -14.1691 -14.0977 -14.0977 -7.0034 -7.0034 -3.1345 -3.1345 -2.9223 -2.9223 -1.9417 -1.9417 -1.6406 -1.6406 -1.5326 -1.5326 -1.2245 -1.2245 -0.2715 -0.2715 2.3526 2.3526 3.1930 3.1930 3.4382 3.4382 4.3973 4.3973 4.6548 4.6548 5.1828 5.1828 5.3136 5.3136 5.5785 5.5785 8.7765 8.7765 9.3062 9.3062 9.4401 9.4401 10.7858 10.7858 k = 0.5000 0.2887 0.1563 ( 11690 PWs) bands (ev): -14.1702 -14.1702 -14.0971 -14.0971 -7.0116 -7.0116 -3.1316 -3.1316 -2.9162 -2.9162 -1.9316 -1.9316 -1.6328 -1.6328 -1.5369 -1.5369 -1.2251 -1.2251 -0.1950 -0.1950 2.2379 2.2379 3.2447 3.2447 3.4891 3.4891 4.3656 4.3656 4.5909 4.5909 5.1401 5.1401 5.2753 5.2753 5.5765 5.5765 8.7673 8.7673 9.2579 9.2579 9.4546 9.4546 10.8210 10.8210 k = 0.5000 0.2887 0.1389 ( 11698 PWs) bands (ev): -14.1712 -14.1712 -14.0966 -14.0966 -7.0191 -7.0191 -3.1291 -3.1291 -2.9106 -2.9106 -1.9218 -1.9218 -1.6261 -1.6261 -1.5411 -1.5411 -1.2260 -1.2260 -0.1166 -0.1166 2.1248 2.1248 3.2992 3.2992 3.5419 3.5419 4.3268 4.3268 4.5263 4.5263 5.0947 5.0947 5.2503 5.2503 5.5750 5.5750 8.7563 8.7563 9.2139 9.2139 9.4679 9.4679 10.8558 10.8558 k = 0.5000 0.2887 0.1216 ( 11694 PWs) bands (ev): -14.1721 -14.1721 -14.0961 -14.0961 -7.0259 -7.0259 -3.1268 -3.1268 -2.9055 -2.9055 -1.9125 -1.9125 -1.6207 -1.6207 -1.5451 -1.5451 -1.2270 -1.2270 -0.0372 -0.0372 2.0147 2.0147 3.3560 3.3560 3.5965 3.5965 4.2801 4.2801 4.4627 4.4627 5.0502 5.0502 5.2345 5.2345 5.5737 5.5737 8.7444 8.7444 9.1749 9.1749 9.4799 9.4799 10.8886 10.8886 k = 0.5000 0.2887 0.1042 ( 11706 PWs) bands (ev): -14.1729 -14.1729 -14.0958 -14.0958 -7.0318 -7.0318 -3.1249 -3.1249 -2.9010 -2.9010 -1.9037 -1.9037 -1.6166 -1.6166 -1.5484 -1.5484 -1.2281 -1.2281 0.0415 0.0415 1.9091 1.9091 3.4151 3.4151 3.6525 3.6525 4.2259 4.2259 4.4007 4.4007 5.0100 5.0100 5.2242 5.2242 5.5727 5.5727 8.7324 8.7324 9.1409 9.1409 9.4902 9.4902 10.9185 10.9185 k = 0.5000 0.2887 0.0868 ( 11718 PWs) bands (ev): -14.1735 -14.1735 -14.0954 -14.0954 -7.0370 -7.0370 -3.1232 -3.1232 -2.8971 -2.8971 -1.8958 -1.8958 -1.6140 -1.6140 -1.5509 -1.5509 -1.2293 -1.2293 0.1178 0.1178 1.8101 1.8101 3.4762 3.4762 3.7098 3.7098 4.1655 4.1655 4.3401 4.3401 4.9756 4.9756 5.2174 5.2174 5.5719 5.5719 8.7212 8.7212 9.1122 9.1122 9.4990 9.4990 10.9446 10.9446 k = 0.5000 0.2887 0.0695 ( 11706 PWs) bands (ev): -14.1741 -14.1741 -14.0951 -14.0951 -7.0413 -7.0413 -3.1219 -3.1219 -2.8938 -2.8938 -1.8889 -1.8889 -1.6126 -1.6126 -1.5525 -1.5525 -1.2303 -1.2303 0.1890 0.1890 1.7203 1.7203 3.5391 3.5391 3.7675 3.7675 4.1013 4.1013 4.2800 4.2800 4.9478 4.9478 5.2129 5.2129 5.5713 5.5713 8.7112 8.7112 9.0886 9.0886 9.5062 9.5062 10.9664 10.9664 k = 0.5000 0.2887 0.0521 ( 11714 PWs) bands (ev): -14.1745 -14.1745 -14.0949 -14.0949 -7.0446 -7.0446 -3.1209 -3.1209 -2.8912 -2.8912 -1.8833 -1.8833 -1.6122 -1.6122 -1.5534 -1.5534 -1.2312 -1.2312 0.2517 0.2517 1.6431 1.6431 3.6036 3.6036 3.8240 3.8240 4.0365 4.0365 4.2200 4.2200 4.9265 4.9265 5.2100 5.2100 5.5708 5.5708 8.7029 8.7029 9.0702 9.0702 9.5118 9.5118 10.9836 10.9836 k = 0.5000 0.2887 0.0347 ( 11708 PWs) bands (ev): -14.1748 -14.1748 -14.0948 -14.0948 -7.0470 -7.0470 -3.1201 -3.1201 -2.8894 -2.8894 -1.8791 -1.8791 -1.6123 -1.6123 -1.5538 -1.5538 -1.2320 -1.2320 0.3016 0.3016 1.5828 1.5828 3.6692 3.6692 3.8704 3.8704 3.9810 3.9810 4.1602 4.1602 4.9117 4.9117 5.2081 5.2081 5.5704 5.5704 8.6967 8.6967 9.0571 9.0571 9.5158 9.5158 10.9960 10.9960 k = 0.5000 0.2887 0.0174 ( 11694 PWs) bands (ev): -14.1750 -14.1750 -14.0947 -14.0947 -7.0485 -7.0485 -3.1197 -3.1197 -2.8882 -2.8882 -1.8765 -1.8765 -1.6126 -1.6126 -1.5539 -1.5539 -1.2324 -1.2324 0.3342 0.3342 1.5439 1.5439 3.7348 3.7348 3.8631 3.8631 3.9778 3.9778 4.1027 4.1027 4.9029 4.9029 5.2071 5.2071 5.5702 5.5702 8.6929 8.6929 9.0492 9.0492 9.5182 9.5182 11.0035 11.0035 k = 0.5000 0.2887-0.0000 ( 11690 PWs) bands (ev): -14.1751 -14.1751 -14.0947 -14.0947 -7.0490 -7.0490 -3.1195 -3.1195 -2.8879 -2.8879 -1.8756 -1.8756 -1.6127 -1.6127 -1.5539 -1.5539 -1.2326 -1.2326 0.3456 0.3456 1.5304 1.5304 3.7855 3.7855 3.8206 3.8206 4.0054 4.0054 4.0662 4.0662 4.9000 4.9000 5.2067 5.2067 5.5702 5.5702 8.6916 8.6916 9.0466 9.0466 9.5190 9.5190 11.0060 11.0060 k = 0.3333 0.5774-0.0000 ( 11727 PWs) bands (ev): -14.1342 -14.1342 -14.1339 -14.1339 -7.0607 -7.0607 -3.0119 -3.0119 -3.0000 -3.0000 -1.8067 -1.8067 -1.6100 -1.6100 -1.5849 -1.5849 -1.3093 -1.3093 0.3442 0.3442 1.6034 1.6034 3.7202 3.7202 3.8437 3.8437 4.0933 4.0933 4.0973 4.0973 4.9069 4.9069 5.1435 5.1435 5.5225 5.5225 8.8484 8.8484 8.9168 8.9168 10.3181 10.3181 10.4913 10.4913 k = 0.3333 0.5774 0.0174 ( 11721 PWs) bands (ev): -14.1341 -14.1341 -14.1339 -14.1339 -7.0602 -7.0602 -3.0123 -3.0123 -3.0002 -3.0002 -1.8085 -1.8085 -1.6087 -1.6087 -1.5847 -1.5847 -1.3098 -1.3098 0.3342 0.3342 1.6159 1.6159 3.7077 3.7077 3.8299 3.8299 4.1071 4.1071 4.1098 4.1098 4.9103 4.9103 5.1442 5.1442 5.5227 5.5227 8.8505 8.8505 8.9185 8.9185 10.3186 10.3186 10.4850 10.4850 k = 0.3333 0.5774 0.0347 ( 11715 PWs) bands (ev): -14.1341 -14.1341 -14.1339 -14.1339 -7.0587 -7.0587 -3.0136 -3.0136 -3.0007 -3.0007 -1.8138 -1.8138 -1.6048 -1.6048 -1.5840 -1.5840 -1.3114 -1.3114 0.3052 0.3052 1.6520 1.6520 3.6748 3.6748 3.7949 3.7949 4.1411 4.1411 4.1442 4.1442 4.9206 4.9206 5.1461 5.1461 5.5235 5.5235 8.8568 8.8568 8.9234 8.9234 10.3199 10.3199 10.4665 10.4665 k = 0.3333 0.5774 0.0521 ( 11709 PWs) bands (ev): -14.1340 -14.1340 -14.1338 -14.1338 -7.0562 -7.0562 -3.0157 -3.0157 -3.0016 -3.0016 -1.8221 -1.8221 -1.5991 -1.5991 -1.5829 -1.5829 -1.3138 -1.3138 0.2604 0.2604 1.7086 1.7086 3.6296 3.6296 3.7485 3.7485 4.1809 4.1809 4.1961 4.1961 4.9380 4.9380 5.1493 5.1493 5.5248 5.5248 8.8672 8.8672 8.9315 8.9315 10.3216 10.3216 10.4376 10.4376 k = 0.3333 0.5774 0.0695 ( 11712 PWs) bands (ev): -14.1339 -14.1339 -14.1337 -14.1337 -7.0528 -7.0528 -3.0186 -3.0186 -3.0029 -3.0029 -1.8326 -1.8326 -1.5923 -1.5923 -1.5814 -1.5814 -1.3171 -1.3171 0.2038 0.2038 1.7818 1.7818 3.5783 3.5783 3.6969 3.6969 4.2229 4.2229 4.2566 4.2566 4.9628 4.9628 5.1541 5.1541 5.5265 5.5265 8.8816 8.8816 8.9425 8.9425 10.3223 10.3223 10.4018 10.4018 k = 0.3333 0.5774 0.0868 ( 11715 PWs) bands (ev): -14.1338 -14.1338 -14.1335 -14.1335 -7.0484 -7.0484 -3.0223 -3.0223 -3.0045 -3.0045 -1.8449 -1.8449 -1.5855 -1.5855 -1.5795 -1.5795 -1.3207 -1.3207 0.1391 0.1391 1.8677 1.8677 3.5242 3.5242 3.6429 3.6429 4.2639 4.2639 4.3220 4.3220 4.9953 4.9953 5.1606 5.1606 5.5287 5.5287 8.8997 8.8997 8.9561 8.9561 10.3143 10.3143 10.3690 10.3690 k = 0.3333 0.5774 0.1042 ( 11703 PWs) bands (ev): -14.1336 -14.1336 -14.1334 -14.1334 -7.0432 -7.0432 -3.0267 -3.0267 -3.0065 -3.0065 -1.8583 -1.8583 -1.5796 -1.5796 -1.5772 -1.5772 -1.3243 -1.3243 0.0695 0.0695 1.9632 1.9632 3.4694 3.4694 3.5883 3.5883 4.3020 4.3020 4.3900 4.3900 5.0354 5.0354 5.1692 5.1692 5.5314 5.5314 8.9213 8.9213 8.9718 8.9718 10.2813 10.2813 10.3577 10.3577 k = 0.3333 0.5774 0.1216 ( 11703 PWs) bands (ev): -14.1334 -14.1334 -14.1332 -14.1332 -7.0370 -7.0370 -3.0317 -3.0317 -3.0089 -3.0089 -1.8725 -1.8725 -1.5753 -1.5753 -1.5746 -1.5746 -1.3275 -1.3275 -0.0027 -0.0027 2.0658 2.0658 3.4149 3.4149 3.5338 3.5338 4.3363 4.3363 4.4590 4.4590 5.0833 5.0833 5.1802 5.1802 5.5344 5.5344 8.9460 8.9460 8.9889 8.9889 10.2324 10.2324 10.3612 10.3612 k = 0.3333 0.5774 0.1389 ( 11691 PWs) bands (ev): -14.1332 -14.1332 -14.1329 -14.1329 -7.0301 -7.0301 -3.0374 -3.0374 -3.0116 -3.0116 -1.8872 -1.8872 -1.5736 -1.5736 -1.5717 -1.5717 -1.3297 -1.3297 -0.0756 -0.0756 2.1736 2.1736 3.3615 3.3615 3.4801 3.4801 4.3666 4.3666 4.5275 4.5275 5.1385 5.1385 5.1942 5.1942 5.5379 5.5379 8.9731 8.9731 9.0066 9.0066 10.1797 10.1797 10.3694 10.3694 k = 0.3333 0.5774 0.1563 ( 11691 PWs) bands (ev): -14.1329 -14.1329 -14.1327 -14.1327 -7.0224 -7.0224 -3.0436 -3.0436 -3.0148 -3.0148 -1.9022 -1.9022 -1.5752 -1.5752 -1.5685 -1.5685 -1.3303 -1.3303 -0.1477 -0.1477 2.2848 2.2848 3.3095 3.3095 3.4276 3.4276 4.3930 4.3930 4.5943 4.5943 5.2004 5.2004 5.2122 5.2122 5.5417 5.5417 9.0021 9.0021 9.0236 9.0236 10.1277 10.1277 10.3421 10.3421 k = 0.3333 0.5774 0.1736 ( 11682 PWs) bands (ev): -14.1326 -14.1326 -14.1324 -14.1324 -7.0141 -7.0141 -3.0503 -3.0503 -3.0182 -3.0182 -1.9173 -1.9173 -1.5804 -1.5804 -1.5650 -1.5650 -1.3291 -1.3291 -0.2180 -0.2180 2.3983 2.3983 3.2594 3.2594 3.3765 3.3765 4.4157 4.4157 4.6579 4.6579 5.2349 5.2349 5.2683 5.2683 5.5459 5.5459 9.0320 9.0320 9.0385 9.0385 10.0793 10.0793 10.2807 10.2807 k = 0.3333 0.5774 0.1910 ( 11691 PWs) bands (ev): -14.1324 -14.1324 -14.1321 -14.1321 -7.0051 -7.0051 -3.0573 -3.0573 -3.0220 -3.0220 -1.9325 -1.9325 -1.5894 -1.5894 -1.5614 -1.5614 -1.3259 -1.3259 -0.2857 -0.2857 2.5128 2.5128 3.2115 3.2115 3.3271 3.3271 4.4351 4.4351 4.7167 4.7167 5.2636 5.2636 5.3414 5.3414 5.5505 5.5505 9.0494 9.0494 9.0614 9.0614 10.0370 10.0370 10.2225 10.2225 k = 0.3333 0.5774 0.2084 ( 11697 PWs) bands (ev): -14.1321 -14.1321 -14.1318 -14.1318 -6.9956 -6.9956 -3.0647 -3.0647 -3.0262 -3.0262 -1.9477 -1.9477 -1.6019 -1.6019 -1.5576 -1.5576 -1.3209 -1.3209 -0.3502 -0.3502 2.6271 2.6271 3.1665 3.1665 3.2795 3.2795 4.4519 4.4519 4.7694 4.7694 5.2993 5.2993 5.4189 5.4189 5.5555 5.5555 9.0542 9.0542 9.0888 9.0888 10.0036 10.0036 10.1693 10.1693 k = 0.3333 0.5774 0.2257 ( 11703 PWs) bands (ev): -14.1318 -14.1318 -14.1315 -14.1315 -6.9857 -6.9857 -3.0724 -3.0724 -3.0307 -3.0307 -1.9630 -1.9630 -1.6175 -1.6175 -1.5537 -1.5537 -1.3142 -1.3142 -0.4111 -0.4111 2.7393 2.7393 3.1255 3.1255 3.2338 3.2338 4.4664 4.4664 4.8147 4.8147 5.3423 5.3423 5.5000 5.5000 5.5612 5.5612 9.0509 9.0509 9.1121 9.1121 9.9813 9.9813 10.1234 10.1234 k = 0.3333 0.5774 0.2431 ( 11691 PWs) bands (ev): -14.1314 -14.1314 -14.1312 -14.1312 -6.9753 -6.9753 -3.0801 -3.0801 -3.0354 -3.0354 -1.9784 -1.9784 -1.6354 -1.6354 -1.5498 -1.5498 -1.3065 -1.3065 -0.4682 -0.4682 2.8453 2.8453 3.0922 3.0922 3.1902 3.1902 4.4789 4.4789 4.8524 4.8524 5.3924 5.3924 5.5679 5.5679 5.5842 5.5842 9.0380 9.0380 9.1289 9.1289 9.9721 9.9721 10.0874 10.0874 k = 0.3333 0.5774 0.2605 ( 11721 PWs) bands (ev): -14.1311 -14.1311 -14.1309 -14.1309 -6.9648 -6.9648 -3.0880 -3.0880 -3.0405 -3.0405 -1.9939 -1.9939 -1.6551 -1.6551 -1.5458 -1.5458 -1.2979 -1.2979 -0.5213 -0.5213 2.9285 2.9285 3.0824 3.0824 3.1488 3.1488 4.4899 4.4899 4.8827 4.8827 5.4474 5.4474 5.5771 5.5771 5.6706 5.6706 9.0146 9.0146 9.1367 9.1367 9.9767 9.9767 10.0639 10.0639 k = 0.3333 0.5774 0.2778 ( 11715 PWs) bands (ev): -14.1308 -14.1308 -14.1306 -14.1306 -6.9540 -6.9540 -3.0958 -3.0958 -3.0457 -3.0457 -2.0097 -2.0097 -1.6757 -1.6757 -1.5419 -1.5419 -1.2888 -1.2888 -0.5703 -0.5703 2.9504 2.9504 3.1096 3.1096 3.1342 3.1342 4.4995 4.4995 4.9063 4.9063 5.5013 5.5013 5.5937 5.5937 5.7588 5.7588 8.9811 8.9811 9.1333 9.1333 9.9950 9.9950 10.0548 10.0548 k = 0.3333 0.5774 0.2952 ( 11703 PWs) bands (ev): -14.1305 -14.1305 -14.1302 -14.1302 -6.9432 -6.9432 -3.1036 -3.1036 -3.0511 -3.0511 -2.0259 -2.0259 -1.6965 -1.6965 -1.5380 -1.5380 -1.2797 -1.2797 -0.6152 -0.6152 2.9314 2.9314 3.0727 3.0727 3.2266 3.2266 4.5080 4.5080 4.9243 4.9243 5.5399 5.5399 5.6301 5.6301 5.8480 5.8480 8.9388 8.9388 9.1178 9.1178 10.0258 10.0258 10.0612 10.0612 k = 0.3333 0.5774 0.3126 ( 11709 PWs) bands (ev): -14.1301 -14.1301 -14.1299 -14.1299 -6.9325 -6.9325 -3.1111 -3.1111 -3.0566 -3.0566 -2.0424 -2.0424 -1.7168 -1.7168 -1.5342 -1.5342 -1.2706 -1.2706 -0.6561 -0.6561 2.9038 2.9038 3.0381 3.0381 3.3267 3.3267 4.5154 4.5154 4.9378 4.9378 5.5583 5.5583 5.6899 5.6899 5.9378 5.9378 8.8893 8.8893 9.0904 9.0904 10.0673 10.0673 10.0828 10.0828 k = 0.3333 0.5774 0.3299 ( 11727 PWs) bands (ev): -14.1298 -14.1298 -14.1296 -14.1296 -6.9220 -6.9220 -3.1185 -3.1185 -3.0622 -3.0622 -2.0592 -2.0592 -1.7362 -1.7362 -1.5305 -1.5305 -1.2618 -1.2618 -0.6931 -0.6931 2.8754 2.8754 3.0059 3.0059 3.4262 3.4262 4.5221 4.5221 4.9475 4.9475 5.5679 5.5679 5.7604 5.7604 6.0275 6.0275 8.8346 8.8346 9.0526 9.0526 10.1178 10.1178 10.1179 10.1179 k = 0.3333 0.5774 0.3473 ( 11724 PWs) bands (ev): -14.1295 -14.1295 -14.1293 -14.1293 -6.9117 -6.9117 -3.1255 -3.1255 -3.0677 -3.0677 -2.0764 -2.0764 -1.7542 -1.7542 -1.5270 -1.5270 -1.2534 -1.2534 -0.7265 -0.7265 2.8480 2.8480 2.9762 2.9762 3.5227 3.5227 4.5280 4.5280 4.9542 4.9542 5.5743 5.5743 5.8344 5.8344 6.1164 6.1164 8.7762 8.7762 9.0066 9.0066 10.1645 10.1645 10.1756 10.1756 k = 0.3333 0.5774 0.3647 ( 11736 PWs) bands (ev): -14.1293 -14.1293 -14.1290 -14.1290 -6.9018 -6.9018 -3.1322 -3.1322 -3.0732 -3.0732 -2.0936 -2.0936 -1.7704 -1.7704 -1.5237 -1.5237 -1.2456 -1.2456 -0.7562 -0.7562 2.8224 2.8224 2.9489 2.9489 3.6149 3.6149 4.5332 4.5332 4.9584 4.9584 5.5794 5.5794 5.9092 5.9092 6.2039 6.2039 8.7159 8.7159 8.9546 8.9546 10.2200 10.2200 10.2390 10.2390 k = 0.3333 0.5774 0.3820 ( 11724 PWs) bands (ev): -14.1290 -14.1290 -14.1288 -14.1288 -6.8925 -6.8925 -3.1384 -3.1384 -3.0785 -3.0785 -2.1107 -2.1107 -1.7848 -1.7848 -1.5206 -1.5206 -1.2385 -1.2385 -0.7825 -0.7825 2.7990 2.7990 2.9242 2.9242 3.7017 3.7017 4.5378 4.5378 4.9604 4.9604 5.5836 5.5836 5.9830 5.9830 6.2891 6.2891 8.6551 8.6551 8.8990 8.8990 10.2825 10.2825 10.3067 10.3067 k = 0.3333 0.5774 0.3994 ( 11757 PWs) bands (ev): -14.1287 -14.1287 -14.1285 -14.1285 -6.8838 -6.8838 -3.1441 -3.1441 -3.0835 -3.0835 -2.1273 -2.1273 -1.7971 -1.7971 -1.5178 -1.5178 -1.2321 -1.2321 -0.8056 -0.8056 2.7778 2.7778 2.9020 2.9020 3.7825 3.7825 4.5418 4.5418 4.9607 4.9607 5.5872 5.5872 6.0545 6.0545 6.3711 6.3711 8.5951 8.5951 8.8416 8.8416 10.3498 10.3498 10.3774 10.3774 k = 0.3333 0.5774 0.4168 ( 11748 PWs) bands (ev): -14.1285 -14.1285 -14.1283 -14.1283 -6.8759 -6.8759 -3.1493 -3.1493 -3.0882 -3.0882 -2.1431 -2.1431 -1.8076 -1.8076 -1.5153 -1.5153 -1.2264 -1.2264 -0.8256 -0.8256 2.7590 2.7590 2.8823 2.8823 3.8565 3.8565 4.5453 4.5453 4.9596 4.9596 5.5903 5.5903 6.1224 6.1224 6.4488 6.4488 8.5373 8.5373 8.7844 8.7844 10.4204 10.4204 10.4499 10.4499 k = 0.3333 0.5774 0.4341 ( 11742 PWs) bands (ev): -14.1283 -14.1283 -14.1281 -14.1281 -6.8687 -6.8687 -3.1538 -3.1538 -3.0925 -3.0925 -2.1577 -2.1577 -1.8163 -1.8163 -1.5130 -1.5130 -1.2215 -1.2215 -0.8426 -0.8426 2.7426 2.7426 2.8652 2.8652 3.9229 3.9229 4.5483 4.5483 4.9574 4.9574 5.5930 5.5930 6.1853 6.1853 6.5210 6.5210 8.4831 8.4831 8.7293 8.7293 10.4925 10.4925 10.5228 10.5228 k = 0.3333 0.5774 0.4515 ( 11748 PWs) bands (ev): -14.1281 -14.1281 -14.1279 -14.1279 -6.8625 -6.8625 -3.1578 -3.1578 -3.0963 -3.0963 -2.1707 -2.1707 -1.8233 -1.8233 -1.5111 -1.5111 -1.2174 -1.2174 -0.8567 -0.8567 2.7286 2.7286 2.8507 2.8507 3.9809 3.9809 4.5508 4.5508 4.9545 4.9545 5.5953 5.5953 6.2419 6.2419 6.5862 6.5862 8.4337 8.4337 8.6780 8.6780 10.5645 10.5645 10.5948 10.5948 k = 0.3333 0.5774 0.4689 ( 11748 PWs) bands (ev): -14.1280 -14.1280 -14.1278 -14.1278 -6.8574 -6.8574 -3.1610 -3.1610 -3.0995 -3.0995 -2.1818 -2.1818 -1.8288 -1.8288 -1.5095 -1.5095 -1.2141 -1.2141 -0.8681 -0.8681 2.7172 2.7172 2.8389 2.8389 4.0299 4.0299 4.5529 4.5529 4.9512 4.9512 5.5971 5.5971 6.2909 6.2909 6.6430 6.6430 8.3907 8.3907 8.6324 8.6324 10.6342 10.6342 10.6640 10.6640 k = 0.3333 0.5774 0.4862 ( 11754 PWs) bands (ev): -14.1279 -14.1279 -14.1277 -14.1277 -6.8532 -6.8532 -3.1636 -3.1636 -3.1021 -3.1021 -2.1907 -2.1907 -1.8330 -1.8330 -1.5082 -1.5082 -1.2115 -1.2115 -0.8769 -0.8769 2.7083 2.7083 2.8296 2.8296 4.0689 4.0689 4.5544 4.5544 4.9481 4.9481 5.5985 5.5985 6.3309 6.3309 6.6896 6.6896 8.3554 8.3554 8.5943 8.5943 10.6990 10.6990 10.7279 10.7279 k = 0.3333 0.5774 0.5036 ( 11763 PWs) bands (ev): -14.1278 -14.1278 -14.1276 -14.1276 -6.8503 -6.8503 -3.1655 -3.1655 -3.1040 -3.1040 -2.1972 -2.1972 -1.8358 -1.8358 -1.5073 -1.5073 -1.2097 -1.2097 -0.8831 -0.8831 2.7019 2.7019 2.8230 2.8230 4.0974 4.0974 4.5555 4.5555 4.9454 4.9454 5.5995 5.5995 6.3606 6.3606 6.7243 6.7243 8.3290 8.3290 8.5656 8.5656 10.7545 10.7545 10.7824 10.7824 k = 0.3333 0.5774 0.5209 ( 11757 PWs) bands (ev): -14.1278 -14.1278 -14.1275 -14.1275 -6.8485 -6.8485 -3.1666 -3.1666 -3.1051 -3.1051 -2.2012 -2.2012 -1.8375 -1.8375 -1.5068 -1.5068 -1.2087 -1.2087 -0.8867 -0.8867 2.6981 2.6981 2.8191 2.8191 4.1147 4.1147 4.5562 4.5562 4.9436 4.9436 5.6001 5.6001 6.3789 6.3789 6.7458 6.7458 8.3127 8.3127 8.5476 8.5476 10.7938 10.7938 10.8210 10.8210 k = 0.3333 0.5774 0.5383 ( 11748 PWs) bands (ev): -14.1277 -14.1277 -14.1275 -14.1275 -6.8479 -6.8479 -3.1670 -3.1670 -3.1055 -3.1055 -2.2025 -2.2025 -1.8381 -1.8381 -1.5066 -1.5066 -1.2083 -1.2083 -0.8880 -0.8880 2.6968 2.6968 2.8177 2.8177 4.1206 4.1206 4.5564 4.5564 4.9430 4.9430 5.6004 5.6004 6.3850 6.3850 6.7531 6.7531 8.3072 8.3072 8.5415 8.5415 10.8084 10.8084 10.8354 10.8354 Writing output data file Cs2PtC2.save init_run : 0.66s CPU 1.20s WALL ( 1 calls) electrons : 353.26s CPU 357.73s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.20s WALL ( 1 calls) potinit : 0.03s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 353.24s CPU 357.72s 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 : 0.00s CPU 0.01s WALL ( 1 calls) newd : 0.23s CPU 0.27s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.21s WALL ( 282 calls) cegterg : 328.70s CPU 331.20s WALL ( 750 calls) Called by sum_band: Called by *egterg: h_psi : 219.48s CPU 221.50s WALL ( 13252 calls) s_psi : 9.45s CPU 9.32s WALL ( 13252 calls) g_psi : 0.67s CPU 0.73s WALL ( 12220 calls) cdiaghg : 68.77s CPU 70.00s WALL ( 12502 calls) cegterg:over : 15.60s CPU 15.62s WALL ( 12220 calls) cegterg:upda : 17.20s CPU 16.92s WALL ( 12220 calls) cegterg:last : 6.51s CPU 6.59s WALL ( 1596 calls) cdiaghg:chol : 3.91s CPU 4.14s WALL ( 12502 calls) cdiaghg:inve : 2.37s CPU 2.41s WALL ( 12502 calls) cdiaghg:para : 3.61s CPU 3.91s WALL ( 25004 calls) Called by h_psi: h_psi:vloc : 185.94s CPU 187.90s WALL ( 13252 calls) h_psi:vnl : 32.75s CPU 32.82s WALL ( 13252 calls) add_vuspsi : 18.25s CPU 18.29s WALL ( 13252 calls) General routines calbec : 14.42s CPU 14.49s WALL ( 13252 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 175.29s CPU 177.00s WALL ( 877776 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.28s CPU 0.40s WALL ( 564 calls) Parallel routines fft_scatter : 51.51s CPU 51.98s WALL ( 877799 calls) PWSCF : 6m16.82s CPU 6m57.14s WALL This run was terminated on: 16:17:58 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=