Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:23:19 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: ./BaAu2.save/ file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 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 66 26 7 2274 559 91 Max 67 27 8 2279 579 96 Sum 2407 955 283 81981 20379 3359 bravais-lattice index = 14 lattice parameter (alat) = 9.0782 a.u. unit-cell volume = 555.5523 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 424.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.078244 celldm(2)= 1.000000 celldm(3)= 0.857410 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 0.857410 ) 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 1.166303 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 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 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) Au 11.00 196.96660 Au( 1.00) 24 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 1 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 = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) ( -1 0 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 = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 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 = 11 180 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 = 12 180 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 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 334 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029940 k( 2) = ( 0.0131579 0.0075967 -0.0000000), wk = 0.0029940 k( 3) = ( 0.0263158 0.0151934 -0.0000000), wk = 0.0029940 k( 4) = ( 0.0394737 0.0227901 -0.0000000), wk = 0.0029940 k( 5) = ( 0.0526316 0.0303869 -0.0000000), wk = 0.0029940 k( 6) = ( 0.0657895 0.0379836 -0.0000000), wk = 0.0029940 k( 7) = ( 0.0789474 0.0455803 -0.0000000), wk = 0.0029940 k( 8) = ( 0.0921053 0.0531770 -0.0000000), wk = 0.0029940 k( 9) = ( 0.1052632 0.0607737 -0.0000000), wk = 0.0029940 k( 10) = ( 0.1184210 0.0683704 -0.0000000), wk = 0.0029940 k( 11) = ( 0.1315790 0.0759671 -0.0000000), wk = 0.0029940 k( 12) = ( 0.1447368 0.0835639 -0.0000000), wk = 0.0029940 k( 13) = ( 0.1578947 0.0911606 -0.0000000), wk = 0.0029940 k( 14) = ( 0.1710526 0.0987573 -0.0000000), wk = 0.0029940 k( 15) = ( 0.1842105 0.1063540 -0.0000000), wk = 0.0029940 k( 16) = ( 0.1973684 0.1139507 -0.0000000), wk = 0.0029940 k( 17) = ( 0.2105263 0.1215474 -0.0000000), wk = 0.0029940 k( 18) = ( 0.2236842 0.1291441 -0.0000000), wk = 0.0029940 k( 19) = ( 0.2368421 0.1367409 -0.0000000), wk = 0.0029940 k( 20) = ( 0.2500000 0.1443376 -0.0000000), wk = 0.0029940 k( 21) = ( 0.2631579 0.1519343 -0.0000000), wk = 0.0029940 k( 22) = ( 0.2763158 0.1595310 -0.0000000), wk = 0.0029940 k( 23) = ( 0.2894737 0.1671277 -0.0000000), wk = 0.0029940 k( 24) = ( 0.3026316 0.1747244 -0.0000000), wk = 0.0029940 k( 25) = ( 0.3157895 0.1823211 -0.0000000), wk = 0.0029940 k( 26) = ( 0.3289474 0.1899179 -0.0000000), wk = 0.0029940 k( 27) = ( 0.3421053 0.1975146 -0.0000000), wk = 0.0029940 k( 28) = ( 0.3552632 0.2051113 -0.0000000), wk = 0.0029940 k( 29) = ( 0.3684211 0.2127080 -0.0000000), wk = 0.0029940 k( 30) = ( 0.3815789 0.2203047 -0.0000000), wk = 0.0029940 k( 31) = ( 0.3947368 0.2279014 -0.0000000), wk = 0.0029940 k( 32) = ( 0.4078947 0.2354981 -0.0000000), wk = 0.0029940 k( 33) = ( 0.4210526 0.2430948 -0.0000000), wk = 0.0029940 k( 34) = ( 0.4342105 0.2506916 -0.0000000), wk = 0.0029940 k( 35) = ( 0.4473684 0.2582883 -0.0000000), wk = 0.0029940 k( 36) = ( 0.4605263 0.2658850 -0.0000000), wk = 0.0029940 k( 37) = ( 0.4736842 0.2734817 -0.0000000), wk = 0.0029940 k( 38) = ( 0.4868421 0.2810784 -0.0000000), wk = 0.0029940 k( 39) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0029940 k( 40) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0029940 k( 41) = ( 0.4924242 0.3017967 -0.0000000), wk = 0.0029940 k( 42) = ( 0.4848485 0.3149183 -0.0000000), wk = 0.0029940 k( 43) = ( 0.4772727 0.3280399 -0.0000000), wk = 0.0029940 k( 44) = ( 0.4696970 0.3411615 -0.0000000), wk = 0.0029940 k( 45) = ( 0.4621212 0.3542831 -0.0000000), wk = 0.0029940 k( 46) = ( 0.4545455 0.3674047 -0.0000000), wk = 0.0029940 k( 47) = ( 0.4469697 0.3805263 -0.0000000), wk = 0.0029940 k( 48) = ( 0.4393939 0.3936479 -0.0000000), wk = 0.0029940 k( 49) = ( 0.4318182 0.4067695 -0.0000000), wk = 0.0029940 k( 50) = ( 0.4242424 0.4198911 -0.0000000), wk = 0.0029940 k( 51) = ( 0.4166667 0.4330127 -0.0000000), wk = 0.0029940 k( 52) = ( 0.4090909 0.4461343 -0.0000000), wk = 0.0029940 k( 53) = ( 0.4015151 0.4592559 -0.0000000), wk = 0.0029940 k( 54) = ( 0.3939394 0.4723775 -0.0000000), wk = 0.0029940 k( 55) = ( 0.3863636 0.4854991 -0.0000000), wk = 0.0029940 k( 56) = ( 0.3787879 0.4986207 -0.0000000), wk = 0.0029940 k( 57) = ( 0.3712121 0.5117423 -0.0000000), wk = 0.0029940 k( 58) = ( 0.3636364 0.5248639 -0.0000000), wk = 0.0029940 k( 59) = ( 0.3560606 0.5379855 -0.0000000), wk = 0.0029940 k( 60) = ( 0.3484849 0.5511071 -0.0000000), wk = 0.0029940 k( 61) = ( 0.3409091 0.5642287 -0.0000000), wk = 0.0029940 k( 62) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0029940 k( 63) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0029940 k( 64) = ( 0.3257576 0.5642287 -0.0000000), wk = 0.0029940 k( 65) = ( 0.3181818 0.5511071 -0.0000000), wk = 0.0029940 k( 66) = ( 0.3106061 0.5379855 -0.0000000), wk = 0.0029940 k( 67) = ( 0.3030303 0.5248639 -0.0000000), wk = 0.0029940 k( 68) = ( 0.2954545 0.5117423 -0.0000000), wk = 0.0029940 k( 69) = ( 0.2878788 0.4986207 -0.0000000), wk = 0.0029940 k( 70) = ( 0.2803030 0.4854991 -0.0000000), wk = 0.0029940 k( 71) = ( 0.2727273 0.4723775 -0.0000000), wk = 0.0029940 k( 72) = ( 0.2651515 0.4592559 -0.0000000), wk = 0.0029940 k( 73) = ( 0.2575758 0.4461343 -0.0000000), wk = 0.0029940 k( 74) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0029940 k( 75) = ( 0.2424242 0.4198911 -0.0000000), wk = 0.0029940 k( 76) = ( 0.2348485 0.4067695 -0.0000000), wk = 0.0029940 k( 77) = ( 0.2272727 0.3936479 -0.0000000), wk = 0.0029940 k( 78) = ( 0.2196970 0.3805263 -0.0000000), wk = 0.0029940 k( 79) = ( 0.2121212 0.3674047 -0.0000000), wk = 0.0029940 k( 80) = ( 0.2045454 0.3542831 -0.0000000), wk = 0.0029940 k( 81) = ( 0.1969697 0.3411615 -0.0000000), wk = 0.0029940 k( 82) = ( 0.1893939 0.3280399 -0.0000000), wk = 0.0029940 k( 83) = ( 0.1818182 0.3149183 -0.0000000), wk = 0.0029940 k( 84) = ( 0.1742424 0.3017967 -0.0000000), wk = 0.0029940 k( 85) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0029940 k( 86) = ( 0.1590909 0.2755535 -0.0000000), wk = 0.0029940 k( 87) = ( 0.1515151 0.2624319 -0.0000000), wk = 0.0029940 k( 88) = ( 0.1439394 0.2493103 -0.0000000), wk = 0.0029940 k( 89) = ( 0.1363636 0.2361888 -0.0000000), wk = 0.0029940 k( 90) = ( 0.1287879 0.2230672 -0.0000000), wk = 0.0029940 k( 91) = ( 0.1212121 0.2099456 -0.0000000), wk = 0.0029940 k( 92) = ( 0.1136364 0.1968239 -0.0000000), wk = 0.0029940 k( 93) = ( 0.1060606 0.1837024 -0.0000000), wk = 0.0029940 k( 94) = ( 0.0984848 0.1705808 -0.0000000), wk = 0.0029940 k( 95) = ( 0.0909091 0.1574592 -0.0000000), wk = 0.0029940 k( 96) = ( 0.0833333 0.1443376 -0.0000000), wk = 0.0029940 k( 97) = ( 0.0757576 0.1312160 -0.0000000), wk = 0.0029940 k( 98) = ( 0.0681818 0.1180944 -0.0000000), wk = 0.0029940 k( 99) = ( 0.0606061 0.1049728 -0.0000000), wk = 0.0029940 k( 100) = ( 0.0530303 0.0918512 -0.0000000), wk = 0.0029940 k( 101) = ( 0.0454546 0.0787296 -0.0000000), wk = 0.0029940 k( 102) = ( 0.0378788 0.0656080 -0.0000000), wk = 0.0029940 k( 103) = ( 0.0303030 0.0524864 -0.0000000), wk = 0.0029940 k( 104) = ( 0.0227273 0.0393648 -0.0000000), wk = 0.0029940 k( 105) = ( 0.0151515 0.0262432 -0.0000000), wk = 0.0029940 k( 106) = ( 0.0075758 0.0131216 -0.0000000), wk = 0.0029940 k( 107) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029940 k( 108) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029940 k( 109) = ( 0.0000000 0.0000000 0.0149526), wk = 0.0029940 k( 110) = ( 0.0000000 0.0000000 0.0299052), wk = 0.0029940 k( 111) = ( 0.0000000 0.0000000 0.0448578), wk = 0.0029940 k( 112) = ( 0.0000000 0.0000000 0.0598104), wk = 0.0029940 k( 113) = ( 0.0000000 0.0000000 0.0747630), wk = 0.0029940 k( 114) = ( 0.0000000 0.0000000 0.0897156), wk = 0.0029940 k( 115) = ( 0.0000000 0.0000000 0.1046682), wk = 0.0029940 k( 116) = ( 0.0000000 0.0000000 0.1196208), wk = 0.0029940 k( 117) = ( 0.0000000 0.0000000 0.1345734), wk = 0.0029940 k( 118) = ( 0.0000000 0.0000000 0.1495260), wk = 0.0029940 k( 119) = ( 0.0000000 0.0000000 0.1644786), wk = 0.0029940 k( 120) = ( 0.0000000 0.0000000 0.1794311), wk = 0.0029940 k( 121) = ( 0.0000000 0.0000000 0.1943838), wk = 0.0029940 k( 122) = ( 0.0000000 0.0000000 0.2093363), wk = 0.0029940 k( 123) = ( 0.0000000 0.0000000 0.2242889), wk = 0.0029940 k( 124) = ( 0.0000000 0.0000000 0.2392415), wk = 0.0029940 k( 125) = ( 0.0000000 0.0000000 0.2541941), wk = 0.0029940 k( 126) = ( 0.0000000 0.0000000 0.2691467), wk = 0.0029940 k( 127) = ( 0.0000000 0.0000000 0.2840993), wk = 0.0029940 k( 128) = ( 0.0000000 0.0000000 0.2990519), wk = 0.0029940 k( 129) = ( 0.0000000 0.0000000 0.3140045), wk = 0.0029940 k( 130) = ( 0.0000000 0.0000000 0.3289571), wk = 0.0029940 k( 131) = ( 0.0000000 0.0000000 0.3439097), wk = 0.0029940 k( 132) = ( 0.0000000 0.0000000 0.3588623), wk = 0.0029940 k( 133) = ( 0.0000000 0.0000000 0.3738149), wk = 0.0029940 k( 134) = ( 0.0000000 0.0000000 0.3887675), wk = 0.0029940 k( 135) = ( 0.0000000 0.0000000 0.4037201), wk = 0.0029940 k( 136) = ( 0.0000000 0.0000000 0.4186727), wk = 0.0029940 k( 137) = ( 0.0000000 0.0000000 0.4336253), wk = 0.0029940 k( 138) = ( 0.0000000 0.0000000 0.4485779), wk = 0.0029940 k( 139) = ( 0.0000000 0.0000000 0.4635305), wk = 0.0029940 k( 140) = ( 0.0000000 0.0000000 0.4784831), wk = 0.0029940 k( 141) = ( 0.0000000 0.0000000 0.4934357), wk = 0.0029940 k( 142) = ( 0.0000000 0.0000000 0.5083883), wk = 0.0029940 k( 143) = ( 0.0000000 0.0000000 0.5233409), wk = 0.0029940 k( 144) = ( 0.0000000 0.0000000 0.5382935), wk = 0.0029940 k( 145) = ( 0.0000000 0.0000000 0.5532461), wk = 0.0029940 k( 146) = ( 0.0000000 0.0000000 0.5681987), wk = 0.0029940 k( 147) = ( 0.0000000 0.0000000 0.5831513), wk = 0.0029940 k( 148) = ( 0.0000000 0.0000000 0.5831513), wk = 0.0029940 k( 149) = ( 0.0131579 0.0075967 0.5831513), wk = 0.0029940 k( 150) = ( 0.0263158 0.0151934 0.5831513), wk = 0.0029940 k( 151) = ( 0.0394737 0.0227901 0.5831513), wk = 0.0029940 k( 152) = ( 0.0526316 0.0303869 0.5831513), wk = 0.0029940 k( 153) = ( 0.0657895 0.0379836 0.5831513), wk = 0.0029940 k( 154) = ( 0.0789474 0.0455803 0.5831513), wk = 0.0029940 k( 155) = ( 0.0921053 0.0531770 0.5831513), wk = 0.0029940 k( 156) = ( 0.1052632 0.0607737 0.5831513), wk = 0.0029940 k( 157) = ( 0.1184210 0.0683704 0.5831513), wk = 0.0029940 k( 158) = ( 0.1315790 0.0759671 0.5831513), wk = 0.0029940 k( 159) = ( 0.1447368 0.0835639 0.5831513), wk = 0.0029940 k( 160) = ( 0.1578947 0.0911606 0.5831513), wk = 0.0029940 k( 161) = ( 0.1710526 0.0987573 0.5831513), wk = 0.0029940 k( 162) = ( 0.1842105 0.1063540 0.5831513), wk = 0.0029940 k( 163) = ( 0.1973684 0.1139507 0.5831513), wk = 0.0029940 k( 164) = ( 0.2105263 0.1215474 0.5831513), wk = 0.0029940 k( 165) = ( 0.2236842 0.1291441 0.5831513), wk = 0.0029940 k( 166) = ( 0.2368421 0.1367409 0.5831513), wk = 0.0029940 k( 167) = ( 0.2500000 0.1443376 0.5831513), wk = 0.0029940 k( 168) = ( 0.2631579 0.1519343 0.5831513), wk = 0.0029940 k( 169) = ( 0.2763158 0.1595310 0.5831513), wk = 0.0029940 k( 170) = ( 0.2894737 0.1671277 0.5831513), wk = 0.0029940 k( 171) = ( 0.3026316 0.1747244 0.5831513), wk = 0.0029940 k( 172) = ( 0.3157895 0.1823211 0.5831513), wk = 0.0029940 k( 173) = ( 0.3289474 0.1899179 0.5831513), wk = 0.0029940 k( 174) = ( 0.3421053 0.1975146 0.5831513), wk = 0.0029940 k( 175) = ( 0.3552632 0.2051113 0.5831513), wk = 0.0029940 k( 176) = ( 0.3684211 0.2127080 0.5831513), wk = 0.0029940 k( 177) = ( 0.3815789 0.2203047 0.5831513), wk = 0.0029940 k( 178) = ( 0.3947368 0.2279014 0.5831513), wk = 0.0029940 k( 179) = ( 0.4078947 0.2354981 0.5831513), wk = 0.0029940 k( 180) = ( 0.4210526 0.2430948 0.5831513), wk = 0.0029940 k( 181) = ( 0.4342105 0.2506916 0.5831513), wk = 0.0029940 k( 182) = ( 0.4473684 0.2582883 0.5831513), wk = 0.0029940 k( 183) = ( 0.4605263 0.2658850 0.5831513), wk = 0.0029940 k( 184) = ( 0.4736842 0.2734817 0.5831513), wk = 0.0029940 k( 185) = ( 0.4868421 0.2810784 0.5831513), wk = 0.0029940 k( 186) = ( 0.5000000 0.2886751 0.5831513), wk = 0.0029940 k( 187) = ( 0.5000000 0.2886751 0.5831513), wk = 0.0029940 k( 188) = ( 0.4924242 0.3017967 0.5831513), wk = 0.0029940 k( 189) = ( 0.4848485 0.3149183 0.5831513), wk = 0.0029940 k( 190) = ( 0.4772727 0.3280399 0.5831513), wk = 0.0029940 k( 191) = ( 0.4696970 0.3411615 0.5831513), wk = 0.0029940 k( 192) = ( 0.4621212 0.3542831 0.5831513), wk = 0.0029940 k( 193) = ( 0.4545455 0.3674047 0.5831513), wk = 0.0029940 k( 194) = ( 0.4469697 0.3805263 0.5831513), wk = 0.0029940 k( 195) = ( 0.4393939 0.3936479 0.5831513), wk = 0.0029940 k( 196) = ( 0.4318182 0.4067695 0.5831513), wk = 0.0029940 k( 197) = ( 0.4242424 0.4198911 0.5831513), wk = 0.0029940 k( 198) = ( 0.4166667 0.4330127 0.5831513), wk = 0.0029940 k( 199) = ( 0.4090909 0.4461343 0.5831513), wk = 0.0029940 k( 200) = ( 0.4015151 0.4592559 0.5831513), wk = 0.0029940 k( 201) = ( 0.3939394 0.4723775 0.5831513), wk = 0.0029940 k( 202) = ( 0.3863636 0.4854991 0.5831513), wk = 0.0029940 k( 203) = ( 0.3787879 0.4986207 0.5831513), wk = 0.0029940 k( 204) = ( 0.3712121 0.5117423 0.5831513), wk = 0.0029940 k( 205) = ( 0.3636364 0.5248639 0.5831513), wk = 0.0029940 k( 206) = ( 0.3560606 0.5379855 0.5831513), wk = 0.0029940 k( 207) = ( 0.3484849 0.5511071 0.5831513), wk = 0.0029940 k( 208) = ( 0.3409091 0.5642287 0.5831513), wk = 0.0029940 k( 209) = ( 0.3333333 0.5773503 0.5831513), wk = 0.0029940 k( 210) = ( 0.3333333 0.5773503 0.5831513), wk = 0.0029940 k( 211) = ( 0.3257576 0.5642287 0.5831513), wk = 0.0029940 k( 212) = ( 0.3181818 0.5511071 0.5831513), wk = 0.0029940 k( 213) = ( 0.3106061 0.5379855 0.5831513), wk = 0.0029940 k( 214) = ( 0.3030303 0.5248639 0.5831513), wk = 0.0029940 k( 215) = ( 0.2954545 0.5117423 0.5831513), wk = 0.0029940 k( 216) = ( 0.2878788 0.4986207 0.5831513), wk = 0.0029940 k( 217) = ( 0.2803030 0.4854991 0.5831513), wk = 0.0029940 k( 218) = ( 0.2727273 0.4723775 0.5831513), wk = 0.0029940 k( 219) = ( 0.2651515 0.4592559 0.5831513), wk = 0.0029940 k( 220) = ( 0.2575758 0.4461343 0.5831513), wk = 0.0029940 k( 221) = ( 0.2500000 0.4330127 0.5831513), wk = 0.0029940 k( 222) = ( 0.2424242 0.4198911 0.5831513), wk = 0.0029940 k( 223) = ( 0.2348485 0.4067695 0.5831513), wk = 0.0029940 k( 224) = ( 0.2272727 0.3936479 0.5831513), wk = 0.0029940 k( 225) = ( 0.2196970 0.3805263 0.5831513), wk = 0.0029940 k( 226) = ( 0.2121212 0.3674047 0.5831513), wk = 0.0029940 k( 227) = ( 0.2045454 0.3542831 0.5831513), wk = 0.0029940 k( 228) = ( 0.1969697 0.3411615 0.5831513), wk = 0.0029940 k( 229) = ( 0.1893939 0.3280399 0.5831513), wk = 0.0029940 k( 230) = ( 0.1818182 0.3149183 0.5831513), wk = 0.0029940 k( 231) = ( 0.1742424 0.3017967 0.5831513), wk = 0.0029940 k( 232) = ( 0.1666667 0.2886751 0.5831513), wk = 0.0029940 k( 233) = ( 0.1590909 0.2755535 0.5831513), wk = 0.0029940 k( 234) = ( 0.1515151 0.2624319 0.5831513), wk = 0.0029940 k( 235) = ( 0.1439394 0.2493103 0.5831513), wk = 0.0029940 k( 236) = ( 0.1363636 0.2361888 0.5831513), wk = 0.0029940 k( 237) = ( 0.1287879 0.2230672 0.5831513), wk = 0.0029940 k( 238) = ( 0.1212121 0.2099456 0.5831513), wk = 0.0029940 k( 239) = ( 0.1136364 0.1968239 0.5831513), wk = 0.0029940 k( 240) = ( 0.1060606 0.1837024 0.5831513), wk = 0.0029940 k( 241) = ( 0.0984848 0.1705808 0.5831513), wk = 0.0029940 k( 242) = ( 0.0909091 0.1574592 0.5831513), wk = 0.0029940 k( 243) = ( 0.0833333 0.1443376 0.5831513), wk = 0.0029940 k( 244) = ( 0.0757576 0.1312160 0.5831513), wk = 0.0029940 k( 245) = ( 0.0681818 0.1180944 0.5831513), wk = 0.0029940 k( 246) = ( 0.0606061 0.1049728 0.5831513), wk = 0.0029940 k( 247) = ( 0.0530303 0.0918512 0.5831513), wk = 0.0029940 k( 248) = ( 0.0454546 0.0787296 0.5831513), wk = 0.0029940 k( 249) = ( 0.0378788 0.0656080 0.5831513), wk = 0.0029940 k( 250) = ( 0.0303030 0.0524864 0.5831513), wk = 0.0029940 k( 251) = ( 0.0227273 0.0393648 0.5831513), wk = 0.0029940 k( 252) = ( 0.0151515 0.0262432 0.5831513), wk = 0.0029940 k( 253) = ( 0.0075758 0.0131216 0.5831513), wk = 0.0029940 k( 254) = ( 0.0000000 0.0000000 0.5831513), wk = 0.0029940 k( 255) = ( 0.5000000 0.2886751 0.5831513), wk = 0.0029940 k( 256) = ( 0.5000000 0.2886751 0.5681987), wk = 0.0029940 k( 257) = ( 0.5000000 0.2886751 0.5532461), wk = 0.0029940 k( 258) = ( 0.5000000 0.2886751 0.5382935), wk = 0.0029940 k( 259) = ( 0.5000000 0.2886751 0.5233409), wk = 0.0029940 k( 260) = ( 0.5000000 0.2886751 0.5083883), wk = 0.0029940 k( 261) = ( 0.5000000 0.2886751 0.4934357), wk = 0.0029940 k( 262) = ( 0.5000000 0.2886751 0.4784831), wk = 0.0029940 k( 263) = ( 0.5000000 0.2886751 0.4635305), wk = 0.0029940 k( 264) = ( 0.5000000 0.2886751 0.4485779), wk = 0.0029940 k( 265) = ( 0.5000000 0.2886751 0.4336253), wk = 0.0029940 k( 266) = ( 0.5000000 0.2886751 0.4186727), wk = 0.0029940 k( 267) = ( 0.5000000 0.2886751 0.4037201), wk = 0.0029940 k( 268) = ( 0.5000000 0.2886751 0.3887675), wk = 0.0029940 k( 269) = ( 0.5000000 0.2886751 0.3738149), wk = 0.0029940 k( 270) = ( 0.5000000 0.2886751 0.3588623), wk = 0.0029940 k( 271) = ( 0.5000000 0.2886751 0.3439097), wk = 0.0029940 k( 272) = ( 0.5000000 0.2886751 0.3289571), wk = 0.0029940 k( 273) = ( 0.5000000 0.2886751 0.3140045), wk = 0.0029940 k( 274) = ( 0.5000000 0.2886751 0.2990519), wk = 0.0029940 k( 275) = ( 0.5000000 0.2886751 0.2840993), wk = 0.0029940 k( 276) = ( 0.5000000 0.2886751 0.2691467), wk = 0.0029940 k( 277) = ( 0.5000000 0.2886751 0.2541941), wk = 0.0029940 k( 278) = ( 0.5000000 0.2886751 0.2392415), wk = 0.0029940 k( 279) = ( 0.5000000 0.2886751 0.2242889), wk = 0.0029940 k( 280) = ( 0.5000000 0.2886751 0.2093363), wk = 0.0029940 k( 281) = ( 0.5000000 0.2886751 0.1943838), wk = 0.0029940 k( 282) = ( 0.5000000 0.2886751 0.1794311), wk = 0.0029940 k( 283) = ( 0.5000000 0.2886751 0.1644786), wk = 0.0029940 k( 284) = ( 0.5000000 0.2886751 0.1495260), wk = 0.0029940 k( 285) = ( 0.5000000 0.2886751 0.1345734), wk = 0.0029940 k( 286) = ( 0.5000000 0.2886751 0.1196208), wk = 0.0029940 k( 287) = ( 0.5000000 0.2886751 0.1046682), wk = 0.0029940 k( 288) = ( 0.5000000 0.2886751 0.0897156), wk = 0.0029940 k( 289) = ( 0.5000000 0.2886751 0.0747630), wk = 0.0029940 k( 290) = ( 0.5000000 0.2886751 0.0598104), wk = 0.0029940 k( 291) = ( 0.5000000 0.2886751 0.0448578), wk = 0.0029940 k( 292) = ( 0.5000000 0.2886751 0.0299052), wk = 0.0029940 k( 293) = ( 0.5000000 0.2886751 0.0149526), wk = 0.0029940 k( 294) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0029940 k( 295) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0029940 k( 296) = ( 0.3333333 0.5773503 0.0149526), wk = 0.0029940 k( 297) = ( 0.3333333 0.5773503 0.0299052), wk = 0.0029940 k( 298) = ( 0.3333333 0.5773503 0.0448578), wk = 0.0029940 k( 299) = ( 0.3333333 0.5773503 0.0598104), wk = 0.0029940 k( 300) = ( 0.3333333 0.5773503 0.0747630), wk = 0.0029940 k( 301) = ( 0.3333333 0.5773503 0.0897156), wk = 0.0029940 k( 302) = ( 0.3333333 0.5773503 0.1046682), wk = 0.0029940 k( 303) = ( 0.3333333 0.5773503 0.1196208), wk = 0.0029940 k( 304) = ( 0.3333333 0.5773503 0.1345734), wk = 0.0029940 k( 305) = ( 0.3333333 0.5773503 0.1495260), wk = 0.0029940 k( 306) = ( 0.3333333 0.5773503 0.1644786), wk = 0.0029940 k( 307) = ( 0.3333333 0.5773503 0.1794311), wk = 0.0029940 k( 308) = ( 0.3333333 0.5773503 0.1943838), wk = 0.0029940 k( 309) = ( 0.3333333 0.5773503 0.2093363), wk = 0.0029940 k( 310) = ( 0.3333333 0.5773503 0.2242889), wk = 0.0029940 k( 311) = ( 0.3333333 0.5773503 0.2392415), wk = 0.0029940 k( 312) = ( 0.3333333 0.5773503 0.2541941), wk = 0.0029940 k( 313) = ( 0.3333333 0.5773503 0.2691467), wk = 0.0029940 k( 314) = ( 0.3333333 0.5773503 0.2840993), wk = 0.0029940 k( 315) = ( 0.3333333 0.5773503 0.2990519), wk = 0.0029940 k( 316) = ( 0.3333333 0.5773503 0.3140045), wk = 0.0029940 k( 317) = ( 0.3333333 0.5773503 0.3289571), wk = 0.0029940 k( 318) = ( 0.3333333 0.5773503 0.3439097), wk = 0.0029940 k( 319) = ( 0.3333333 0.5773503 0.3588623), wk = 0.0029940 k( 320) = ( 0.3333333 0.5773503 0.3738149), wk = 0.0029940 k( 321) = ( 0.3333333 0.5773503 0.3887675), wk = 0.0029940 k( 322) = ( 0.3333333 0.5773503 0.4037201), wk = 0.0029940 k( 323) = ( 0.3333333 0.5773503 0.4186727), wk = 0.0029940 k( 324) = ( 0.3333333 0.5773503 0.4336253), wk = 0.0029940 k( 325) = ( 0.3333333 0.5773503 0.4485779), wk = 0.0029940 k( 326) = ( 0.3333333 0.5773503 0.4635305), wk = 0.0029940 k( 327) = ( 0.3333333 0.5773503 0.4784831), wk = 0.0029940 k( 328) = ( 0.3333333 0.5773503 0.4934357), wk = 0.0029940 k( 329) = ( 0.3333333 0.5773503 0.5083883), wk = 0.0029940 k( 330) = ( 0.3333333 0.5773503 0.5233409), wk = 0.0029940 k( 331) = ( 0.3333333 0.5773503 0.5382935), wk = 0.0029940 k( 332) = ( 0.3333333 0.5773503 0.5532461), wk = 0.0029940 k( 333) = ( 0.3333333 0.5773503 0.5681987), wk = 0.0029940 k( 334) = ( 0.3333333 0.5773503 0.5831513), wk = 0.0029940 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029940 k( 2) = ( 0.0131579 0.0000000 -0.0000000), wk = 0.0029940 k( 3) = ( 0.0263158 0.0000000 -0.0000000), wk = 0.0029940 k( 4) = ( 0.0394737 0.0000000 0.0000000), wk = 0.0029940 k( 5) = ( 0.0526316 0.0000000 -0.0000000), wk = 0.0029940 k( 6) = ( 0.0657895 0.0000000 0.0000000), wk = 0.0029940 k( 7) = ( 0.0789474 0.0000000 -0.0000000), wk = 0.0029940 k( 8) = ( 0.0921053 -0.0000000 -0.0000000), wk = 0.0029940 k( 9) = ( 0.1052632 0.0000000 -0.0000000), wk = 0.0029940 k( 10) = ( 0.1184210 -0.0000000 -0.0000000), wk = 0.0029940 k( 11) = ( 0.1315790 0.0000000 0.0000000), wk = 0.0029940 k( 12) = ( 0.1447368 0.0000000 0.0000000), wk = 0.0029940 k( 13) = ( 0.1578947 0.0000000 -0.0000000), wk = 0.0029940 k( 14) = ( 0.1710526 0.0000000 -0.0000000), wk = 0.0029940 k( 15) = ( 0.1842105 -0.0000000 -0.0000000), wk = 0.0029940 k( 16) = ( 0.1973684 0.0000000 0.0000000), wk = 0.0029940 k( 17) = ( 0.2105263 0.0000000 -0.0000000), wk = 0.0029940 k( 18) = ( 0.2236842 -0.0000000 0.0000000), wk = 0.0029940 k( 19) = ( 0.2368421 0.0000000 0.0000000), wk = 0.0029940 k( 20) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0029940 k( 21) = ( 0.2631579 0.0000000 0.0000000), wk = 0.0029940 k( 22) = ( 0.2763158 0.0000000 0.0000000), wk = 0.0029940 k( 23) = ( 0.2894737 0.0000000 0.0000000), wk = 0.0029940 k( 24) = ( 0.3026316 0.0000000 0.0000000), wk = 0.0029940 k( 25) = ( 0.3157895 -0.0000000 -0.0000000), wk = 0.0029940 k( 26) = ( 0.3289474 0.0000000 0.0000000), wk = 0.0029940 k( 27) = ( 0.3421053 0.0000000 -0.0000000), wk = 0.0029940 k( 28) = ( 0.3552632 0.0000000 0.0000000), wk = 0.0029940 k( 29) = ( 0.3684211 0.0000000 -0.0000000), wk = 0.0029940 k( 30) = ( 0.3815789 0.0000000 -0.0000000), wk = 0.0029940 k( 31) = ( 0.3947368 0.0000000 0.0000000), wk = 0.0029940 k( 32) = ( 0.4078947 0.0000000 -0.0000000), wk = 0.0029940 k( 33) = ( 0.4210526 0.0000000 -0.0000000), wk = 0.0029940 k( 34) = ( 0.4342105 0.0000000 0.0000000), wk = 0.0029940 k( 35) = ( 0.4473684 -0.0000000 0.0000000), wk = 0.0029940 k( 36) = ( 0.4605263 0.0000000 0.0000000), wk = 0.0029940 k( 37) = ( 0.4736842 0.0000000 0.0000000), wk = 0.0029940 k( 38) = ( 0.4868421 -0.0000000 -0.0000000), wk = 0.0029940 k( 39) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0029940 k( 40) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0029940 k( 41) = ( 0.4924242 0.0151515 0.0000000), wk = 0.0029940 k( 42) = ( 0.4848485 0.0303030 0.0000000), wk = 0.0029940 k( 43) = ( 0.4772727 0.0454546 0.0000000), wk = 0.0029940 k( 44) = ( 0.4696970 0.0606061 -0.0000000), wk = 0.0029940 k( 45) = ( 0.4621212 0.0757576 -0.0000000), wk = 0.0029940 k( 46) = ( 0.4545455 0.0909091 0.0000000), wk = 0.0029940 k( 47) = ( 0.4469697 0.1060606 0.0000000), wk = 0.0029940 k( 48) = ( 0.4393939 0.1212121 0.0000000), wk = 0.0029940 k( 49) = ( 0.4318182 0.1363636 0.0000000), wk = 0.0029940 k( 50) = ( 0.4242424 0.1515151 0.0000000), wk = 0.0029940 k( 51) = ( 0.4166667 0.1666667 0.0000000), wk = 0.0029940 k( 52) = ( 0.4090909 0.1818182 -0.0000000), wk = 0.0029940 k( 53) = ( 0.4015151 0.1969697 -0.0000000), wk = 0.0029940 k( 54) = ( 0.3939394 0.2121212 -0.0000000), wk = 0.0029940 k( 55) = ( 0.3863636 0.2272727 0.0000000), wk = 0.0029940 k( 56) = ( 0.3787879 0.2424242 0.0000000), wk = 0.0029940 k( 57) = ( 0.3712121 0.2575758 -0.0000000), wk = 0.0029940 k( 58) = ( 0.3636364 0.2727273 0.0000000), wk = 0.0029940 k( 59) = ( 0.3560606 0.2878788 -0.0000000), wk = 0.0029940 k( 60) = ( 0.3484849 0.3030303 -0.0000000), wk = 0.0029940 k( 61) = ( 0.3409091 0.3181818 0.0000000), wk = 0.0029940 k( 62) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0029940 k( 63) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0029940 k( 64) = ( 0.3257576 0.3257576 -0.0000000), wk = 0.0029940 k( 65) = ( 0.3181818 0.3181818 0.0000000), wk = 0.0029940 k( 66) = ( 0.3106061 0.3106061 0.0000000), wk = 0.0029940 k( 67) = ( 0.3030303 0.3030303 -0.0000000), wk = 0.0029940 k( 68) = ( 0.2954545 0.2954545 0.0000000), wk = 0.0029940 k( 69) = ( 0.2878788 0.2878788 -0.0000000), wk = 0.0029940 k( 70) = ( 0.2803030 0.2803030 -0.0000000), wk = 0.0029940 k( 71) = ( 0.2727273 0.2727273 0.0000000), wk = 0.0029940 k( 72) = ( 0.2651515 0.2651515 -0.0000000), wk = 0.0029940 k( 73) = ( 0.2575758 0.2575758 0.0000000), wk = 0.0029940 k( 74) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0029940 k( 75) = ( 0.2424242 0.2424242 0.0000000), wk = 0.0029940 k( 76) = ( 0.2348485 0.2348485 0.0000000), wk = 0.0029940 k( 77) = ( 0.2272727 0.2272727 0.0000000), wk = 0.0029940 k( 78) = ( 0.2196970 0.2196970 0.0000000), wk = 0.0029940 k( 79) = ( 0.2121212 0.2121212 0.0000000), wk = 0.0029940 k( 80) = ( 0.2045454 0.2045454 -0.0000000), wk = 0.0029940 k( 81) = ( 0.1969697 0.1969697 0.0000000), wk = 0.0029940 k( 82) = ( 0.1893939 0.1893939 0.0000000), wk = 0.0029940 k( 83) = ( 0.1818182 0.1818182 0.0000000), wk = 0.0029940 k( 84) = ( 0.1742424 0.1742424 -0.0000000), wk = 0.0029940 k( 85) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0029940 k( 86) = ( 0.1590909 0.1590909 0.0000000), wk = 0.0029940 k( 87) = ( 0.1515151 0.1515151 -0.0000000), wk = 0.0029940 k( 88) = ( 0.1439394 0.1439394 -0.0000000), wk = 0.0029940 k( 89) = ( 0.1363636 0.1363636 -0.0000000), wk = 0.0029940 k( 90) = ( 0.1287879 0.1287879 0.0000000), wk = 0.0029940 k( 91) = ( 0.1212121 0.1212121 0.0000000), wk = 0.0029940 k( 92) = ( 0.1136364 0.1136364 0.0000000), wk = 0.0029940 k( 93) = ( 0.1060606 0.1060606 0.0000000), wk = 0.0029940 k( 94) = ( 0.0984848 0.0984849 0.0000000), wk = 0.0029940 k( 95) = ( 0.0909091 0.0909091 0.0000000), wk = 0.0029940 k( 96) = ( 0.0833333 0.0833333 -0.0000000), wk = 0.0029940 k( 97) = ( 0.0757576 0.0757576 -0.0000000), wk = 0.0029940 k( 98) = ( 0.0681818 0.0681818 -0.0000000), wk = 0.0029940 k( 99) = ( 0.0606061 0.0606061 0.0000000), wk = 0.0029940 k( 100) = ( 0.0530303 0.0530303 0.0000000), wk = 0.0029940 k( 101) = ( 0.0454546 0.0454546 -0.0000000), wk = 0.0029940 k( 102) = ( 0.0378788 0.0378788 -0.0000000), wk = 0.0029940 k( 103) = ( 0.0303030 0.0303030 0.0000000), wk = 0.0029940 k( 104) = ( 0.0227273 0.0227273 -0.0000000), wk = 0.0029940 k( 105) = ( 0.0151515 0.0151515 0.0000000), wk = 0.0029940 k( 106) = ( 0.0075758 0.0075758 0.0000000), wk = 0.0029940 k( 107) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029940 k( 108) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029940 k( 109) = ( 0.0000000 0.0000000 0.0128205), wk = 0.0029940 k( 110) = ( 0.0000000 0.0000000 0.0256410), wk = 0.0029940 k( 111) = ( 0.0000000 0.0000000 0.0384615), wk = 0.0029940 k( 112) = ( 0.0000000 0.0000000 0.0512821), wk = 0.0029940 k( 113) = ( 0.0000000 0.0000000 0.0641026), wk = 0.0029940 k( 114) = ( 0.0000000 0.0000000 0.0769231), wk = 0.0029940 k( 115) = ( 0.0000000 0.0000000 0.0897436), wk = 0.0029940 k( 116) = ( 0.0000000 0.0000000 0.1025641), wk = 0.0029940 k( 117) = ( 0.0000000 0.0000000 0.1153846), wk = 0.0029940 k( 118) = ( 0.0000000 0.0000000 0.1282051), wk = 0.0029940 k( 119) = ( 0.0000000 0.0000000 0.1410256), wk = 0.0029940 k( 120) = ( 0.0000000 0.0000000 0.1538462), wk = 0.0029940 k( 121) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0029940 k( 122) = ( 0.0000000 0.0000000 0.1794872), wk = 0.0029940 k( 123) = ( 0.0000000 0.0000000 0.1923077), wk = 0.0029940 k( 124) = ( 0.0000000 0.0000000 0.2051282), wk = 0.0029940 k( 125) = ( 0.0000000 0.0000000 0.2179487), wk = 0.0029940 k( 126) = ( 0.0000000 0.0000000 0.2307692), wk = 0.0029940 k( 127) = ( 0.0000000 0.0000000 0.2435897), wk = 0.0029940 k( 128) = ( 0.0000000 0.0000000 0.2564103), wk = 0.0029940 k( 129) = ( 0.0000000 0.0000000 0.2692308), wk = 0.0029940 k( 130) = ( 0.0000000 0.0000000 0.2820513), wk = 0.0029940 k( 131) = ( 0.0000000 0.0000000 0.2948718), wk = 0.0029940 k( 132) = ( 0.0000000 0.0000000 0.3076923), wk = 0.0029940 k( 133) = ( 0.0000000 0.0000000 0.3205128), wk = 0.0029940 k( 134) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0029940 k( 135) = ( 0.0000000 0.0000000 0.3461539), wk = 0.0029940 k( 136) = ( 0.0000000 0.0000000 0.3589744), wk = 0.0029940 k( 137) = ( 0.0000000 0.0000000 0.3717949), wk = 0.0029940 k( 138) = ( 0.0000000 0.0000000 0.3846154), wk = 0.0029940 k( 139) = ( 0.0000000 0.0000000 0.3974359), wk = 0.0029940 k( 140) = ( 0.0000000 0.0000000 0.4102564), wk = 0.0029940 k( 141) = ( 0.0000000 0.0000000 0.4230769), wk = 0.0029940 k( 142) = ( 0.0000000 0.0000000 0.4358974), wk = 0.0029940 k( 143) = ( 0.0000000 0.0000000 0.4487180), wk = 0.0029940 k( 144) = ( 0.0000000 0.0000000 0.4615385), wk = 0.0029940 k( 145) = ( 0.0000000 0.0000000 0.4743590), wk = 0.0029940 k( 146) = ( 0.0000000 0.0000000 0.4871795), wk = 0.0029940 k( 147) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029940 k( 148) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029940 k( 149) = ( 0.0131579 0.0000000 0.5000000), wk = 0.0029940 k( 150) = ( 0.0263158 0.0000000 0.5000000), wk = 0.0029940 k( 151) = ( 0.0394737 0.0000000 0.5000000), wk = 0.0029940 k( 152) = ( 0.0526316 0.0000000 0.5000000), wk = 0.0029940 k( 153) = ( 0.0657895 0.0000000 0.5000000), wk = 0.0029940 k( 154) = ( 0.0789474 0.0000000 0.5000000), wk = 0.0029940 k( 155) = ( 0.0921053 -0.0000000 0.5000000), wk = 0.0029940 k( 156) = ( 0.1052632 0.0000000 0.5000000), wk = 0.0029940 k( 157) = ( 0.1184210 -0.0000000 0.5000000), wk = 0.0029940 k( 158) = ( 0.1315790 0.0000000 0.5000000), wk = 0.0029940 k( 159) = ( 0.1447368 0.0000000 0.5000000), wk = 0.0029940 k( 160) = ( 0.1578947 0.0000000 0.5000000), wk = 0.0029940 k( 161) = ( 0.1710526 0.0000000 0.5000000), wk = 0.0029940 k( 162) = ( 0.1842105 -0.0000000 0.5000000), wk = 0.0029940 k( 163) = ( 0.1973684 0.0000000 0.5000000), wk = 0.0029940 k( 164) = ( 0.2105263 0.0000000 0.5000000), wk = 0.0029940 k( 165) = ( 0.2236842 -0.0000000 0.5000000), wk = 0.0029940 k( 166) = ( 0.2368421 0.0000000 0.5000000), wk = 0.0029940 k( 167) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0029940 k( 168) = ( 0.2631579 0.0000000 0.5000000), wk = 0.0029940 k( 169) = ( 0.2763158 0.0000000 0.5000000), wk = 0.0029940 k( 170) = ( 0.2894737 0.0000000 0.5000000), wk = 0.0029940 k( 171) = ( 0.3026316 0.0000000 0.5000000), wk = 0.0029940 k( 172) = ( 0.3157895 -0.0000000 0.5000000), wk = 0.0029940 k( 173) = ( 0.3289474 0.0000000 0.5000000), wk = 0.0029940 k( 174) = ( 0.3421053 0.0000000 0.5000000), wk = 0.0029940 k( 175) = ( 0.3552632 0.0000000 0.5000000), wk = 0.0029940 k( 176) = ( 0.3684211 0.0000000 0.5000000), wk = 0.0029940 k( 177) = ( 0.3815789 0.0000000 0.5000000), wk = 0.0029940 k( 178) = ( 0.3947368 0.0000000 0.5000000), wk = 0.0029940 k( 179) = ( 0.4078947 0.0000000 0.5000000), wk = 0.0029940 k( 180) = ( 0.4210526 0.0000000 0.5000000), wk = 0.0029940 k( 181) = ( 0.4342105 0.0000000 0.5000000), wk = 0.0029940 k( 182) = ( 0.4473684 -0.0000000 0.5000000), wk = 0.0029940 k( 183) = ( 0.4605263 0.0000000 0.5000000), wk = 0.0029940 k( 184) = ( 0.4736842 0.0000000 0.5000000), wk = 0.0029940 k( 185) = ( 0.4868421 -0.0000000 0.5000000), wk = 0.0029940 k( 186) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029940 k( 187) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029940 k( 188) = ( 0.4924242 0.0151515 0.5000000), wk = 0.0029940 k( 189) = ( 0.4848485 0.0303030 0.5000000), wk = 0.0029940 k( 190) = ( 0.4772727 0.0454546 0.5000000), wk = 0.0029940 k( 191) = ( 0.4696970 0.0606061 0.5000000), wk = 0.0029940 k( 192) = ( 0.4621212 0.0757576 0.5000000), wk = 0.0029940 k( 193) = ( 0.4545455 0.0909091 0.5000000), wk = 0.0029940 k( 194) = ( 0.4469697 0.1060606 0.5000000), wk = 0.0029940 k( 195) = ( 0.4393939 0.1212121 0.5000000), wk = 0.0029940 k( 196) = ( 0.4318182 0.1363636 0.5000000), wk = 0.0029940 k( 197) = ( 0.4242424 0.1515151 0.5000000), wk = 0.0029940 k( 198) = ( 0.4166667 0.1666667 0.5000000), wk = 0.0029940 k( 199) = ( 0.4090909 0.1818182 0.5000000), wk = 0.0029940 k( 200) = ( 0.4015151 0.1969697 0.5000000), wk = 0.0029940 k( 201) = ( 0.3939394 0.2121212 0.5000000), wk = 0.0029940 k( 202) = ( 0.3863636 0.2272727 0.5000000), wk = 0.0029940 k( 203) = ( 0.3787879 0.2424242 0.5000000), wk = 0.0029940 k( 204) = ( 0.3712121 0.2575758 0.5000000), wk = 0.0029940 k( 205) = ( 0.3636364 0.2727273 0.5000000), wk = 0.0029940 k( 206) = ( 0.3560606 0.2878788 0.5000000), wk = 0.0029940 k( 207) = ( 0.3484849 0.3030303 0.5000000), wk = 0.0029940 k( 208) = ( 0.3409091 0.3181818 0.5000000), wk = 0.0029940 k( 209) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0029940 k( 210) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0029940 k( 211) = ( 0.3257576 0.3257576 0.5000000), wk = 0.0029940 k( 212) = ( 0.3181818 0.3181818 0.5000000), wk = 0.0029940 k( 213) = ( 0.3106061 0.3106061 0.5000000), wk = 0.0029940 k( 214) = ( 0.3030303 0.3030303 0.5000000), wk = 0.0029940 k( 215) = ( 0.2954545 0.2954545 0.5000000), wk = 0.0029940 k( 216) = ( 0.2878788 0.2878788 0.5000000), wk = 0.0029940 k( 217) = ( 0.2803030 0.2803030 0.5000000), wk = 0.0029940 k( 218) = ( 0.2727273 0.2727273 0.5000000), wk = 0.0029940 k( 219) = ( 0.2651515 0.2651515 0.5000000), wk = 0.0029940 k( 220) = ( 0.2575758 0.2575758 0.5000000), wk = 0.0029940 k( 221) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0029940 k( 222) = ( 0.2424242 0.2424242 0.5000000), wk = 0.0029940 k( 223) = ( 0.2348485 0.2348485 0.5000000), wk = 0.0029940 k( 224) = ( 0.2272727 0.2272727 0.5000000), wk = 0.0029940 k( 225) = ( 0.2196970 0.2196970 0.5000000), wk = 0.0029940 k( 226) = ( 0.2121212 0.2121212 0.5000000), wk = 0.0029940 k( 227) = ( 0.2045454 0.2045454 0.5000000), wk = 0.0029940 k( 228) = ( 0.1969697 0.1969697 0.5000000), wk = 0.0029940 k( 229) = ( 0.1893939 0.1893939 0.5000000), wk = 0.0029940 k( 230) = ( 0.1818182 0.1818182 0.5000000), wk = 0.0029940 k( 231) = ( 0.1742424 0.1742424 0.5000000), wk = 0.0029940 k( 232) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0029940 k( 233) = ( 0.1590909 0.1590909 0.5000000), wk = 0.0029940 k( 234) = ( 0.1515151 0.1515151 0.5000000), wk = 0.0029940 k( 235) = ( 0.1439394 0.1439394 0.5000000), wk = 0.0029940 k( 236) = ( 0.1363636 0.1363636 0.5000000), wk = 0.0029940 k( 237) = ( 0.1287879 0.1287879 0.5000000), wk = 0.0029940 k( 238) = ( 0.1212121 0.1212121 0.5000000), wk = 0.0029940 k( 239) = ( 0.1136364 0.1136364 0.5000000), wk = 0.0029940 k( 240) = ( 0.1060606 0.1060606 0.5000000), wk = 0.0029940 k( 241) = ( 0.0984848 0.0984849 0.5000000), wk = 0.0029940 k( 242) = ( 0.0909091 0.0909091 0.5000000), wk = 0.0029940 k( 243) = ( 0.0833333 0.0833333 0.5000000), wk = 0.0029940 k( 244) = ( 0.0757576 0.0757576 0.5000000), wk = 0.0029940 k( 245) = ( 0.0681818 0.0681818 0.5000000), wk = 0.0029940 k( 246) = ( 0.0606061 0.0606061 0.5000000), wk = 0.0029940 k( 247) = ( 0.0530303 0.0530303 0.5000000), wk = 0.0029940 k( 248) = ( 0.0454546 0.0454546 0.5000000), wk = 0.0029940 k( 249) = ( 0.0378788 0.0378788 0.5000000), wk = 0.0029940 k( 250) = ( 0.0303030 0.0303030 0.5000000), wk = 0.0029940 k( 251) = ( 0.0227273 0.0227273 0.5000000), wk = 0.0029940 k( 252) = ( 0.0151515 0.0151515 0.5000000), wk = 0.0029940 k( 253) = ( 0.0075758 0.0075758 0.5000000), wk = 0.0029940 k( 254) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029940 k( 255) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029940 k( 256) = ( 0.5000000 0.0000000 0.4871795), wk = 0.0029940 k( 257) = ( 0.5000000 0.0000000 0.4743590), wk = 0.0029940 k( 258) = ( 0.5000000 0.0000000 0.4615385), wk = 0.0029940 k( 259) = ( 0.5000000 0.0000000 0.4487180), wk = 0.0029940 k( 260) = ( 0.5000000 0.0000000 0.4358974), wk = 0.0029940 k( 261) = ( 0.5000000 0.0000000 0.4230769), wk = 0.0029940 k( 262) = ( 0.5000000 0.0000000 0.4102564), wk = 0.0029940 k( 263) = ( 0.5000000 0.0000000 0.3974359), wk = 0.0029940 k( 264) = ( 0.5000000 0.0000000 0.3846154), wk = 0.0029940 k( 265) = ( 0.5000000 0.0000000 0.3717949), wk = 0.0029940 k( 266) = ( 0.5000000 0.0000000 0.3589744), wk = 0.0029940 k( 267) = ( 0.5000000 0.0000000 0.3461539), wk = 0.0029940 k( 268) = ( 0.5000000 0.0000000 0.3333333), wk = 0.0029940 k( 269) = ( 0.5000000 0.0000000 0.3205128), wk = 0.0029940 k( 270) = ( 0.5000000 0.0000000 0.3076923), wk = 0.0029940 k( 271) = ( 0.5000000 0.0000000 0.2948718), wk = 0.0029940 k( 272) = ( 0.5000000 0.0000000 0.2820513), wk = 0.0029940 k( 273) = ( 0.5000000 0.0000000 0.2692308), wk = 0.0029940 k( 274) = ( 0.5000000 0.0000000 0.2564103), wk = 0.0029940 k( 275) = ( 0.5000000 0.0000000 0.2435897), wk = 0.0029940 k( 276) = ( 0.5000000 0.0000000 0.2307692), wk = 0.0029940 k( 277) = ( 0.5000000 0.0000000 0.2179487), wk = 0.0029940 k( 278) = ( 0.5000000 0.0000000 0.2051282), wk = 0.0029940 k( 279) = ( 0.5000000 0.0000000 0.1923077), wk = 0.0029940 k( 280) = ( 0.5000000 0.0000000 0.1794872), wk = 0.0029940 k( 281) = ( 0.5000000 0.0000000 0.1666667), wk = 0.0029940 k( 282) = ( 0.5000000 0.0000000 0.1538462), wk = 0.0029940 k( 283) = ( 0.5000000 0.0000000 0.1410256), wk = 0.0029940 k( 284) = ( 0.5000000 0.0000000 0.1282051), wk = 0.0029940 k( 285) = ( 0.5000000 0.0000000 0.1153846), wk = 0.0029940 k( 286) = ( 0.5000000 0.0000000 0.1025641), wk = 0.0029940 k( 287) = ( 0.5000000 0.0000000 0.0897436), wk = 0.0029940 k( 288) = ( 0.5000000 0.0000000 0.0769231), wk = 0.0029940 k( 289) = ( 0.5000000 0.0000000 0.0641026), wk = 0.0029940 k( 290) = ( 0.5000000 0.0000000 0.0512821), wk = 0.0029940 k( 291) = ( 0.5000000 0.0000000 0.0384615), wk = 0.0029940 k( 292) = ( 0.5000000 0.0000000 0.0256410), wk = 0.0029940 k( 293) = ( 0.5000000 0.0000000 0.0128205), wk = 0.0029940 k( 294) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0029940 k( 295) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0029940 k( 296) = ( 0.3333333 0.3333333 0.0128205), wk = 0.0029940 k( 297) = ( 0.3333333 0.3333333 0.0256410), wk = 0.0029940 k( 298) = ( 0.3333333 0.3333333 0.0384615), wk = 0.0029940 k( 299) = ( 0.3333333 0.3333333 0.0512821), wk = 0.0029940 k( 300) = ( 0.3333333 0.3333333 0.0641026), wk = 0.0029940 k( 301) = ( 0.3333333 0.3333333 0.0769231), wk = 0.0029940 k( 302) = ( 0.3333333 0.3333333 0.0897436), wk = 0.0029940 k( 303) = ( 0.3333333 0.3333333 0.1025641), wk = 0.0029940 k( 304) = ( 0.3333333 0.3333333 0.1153846), wk = 0.0029940 k( 305) = ( 0.3333333 0.3333333 0.1282051), wk = 0.0029940 k( 306) = ( 0.3333333 0.3333333 0.1410256), wk = 0.0029940 k( 307) = ( 0.3333333 0.3333333 0.1538462), wk = 0.0029940 k( 308) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0029940 k( 309) = ( 0.3333333 0.3333333 0.1794872), wk = 0.0029940 k( 310) = ( 0.3333333 0.3333333 0.1923077), wk = 0.0029940 k( 311) = ( 0.3333333 0.3333333 0.2051282), wk = 0.0029940 k( 312) = ( 0.3333333 0.3333333 0.2179487), wk = 0.0029940 k( 313) = ( 0.3333333 0.3333333 0.2307692), wk = 0.0029940 k( 314) = ( 0.3333333 0.3333333 0.2435897), wk = 0.0029940 k( 315) = ( 0.3333333 0.3333333 0.2564103), wk = 0.0029940 k( 316) = ( 0.3333333 0.3333333 0.2692308), wk = 0.0029940 k( 317) = ( 0.3333333 0.3333333 0.2820513), wk = 0.0029940 k( 318) = ( 0.3333333 0.3333333 0.2948718), wk = 0.0029940 k( 319) = ( 0.3333333 0.3333333 0.3076923), wk = 0.0029940 k( 320) = ( 0.3333333 0.3333333 0.3205128), wk = 0.0029940 k( 321) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0029940 k( 322) = ( 0.3333333 0.3333333 0.3461538), wk = 0.0029940 k( 323) = ( 0.3333333 0.3333333 0.3589744), wk = 0.0029940 k( 324) = ( 0.3333333 0.3333333 0.3717949), wk = 0.0029940 k( 325) = ( 0.3333333 0.3333333 0.3846154), wk = 0.0029940 k( 326) = ( 0.3333333 0.3333333 0.3974359), wk = 0.0029940 k( 327) = ( 0.3333333 0.3333333 0.4102564), wk = 0.0029940 k( 328) = ( 0.3333333 0.3333333 0.4230769), wk = 0.0029940 k( 329) = ( 0.3333333 0.3333333 0.4358974), wk = 0.0029940 k( 330) = ( 0.3333333 0.3333333 0.4487180), wk = 0.0029940 k( 331) = ( 0.3333333 0.3333333 0.4615385), wk = 0.0029940 k( 332) = ( 0.3333333 0.3333333 0.4743590), wk = 0.0029940 k( 333) = ( 0.3333333 0.3333333 0.4871795), wk = 0.0029940 k( 334) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0029940 Dense grid: 81981 G-vectors FFT dimensions: ( 60, 60, 54) Smooth grid: 20379 G-vectors FFT dimensions: ( 40, 40, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 154, 40) NL pseudopotentials 0.12 Mb ( 77, 103) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2279) G-vector shells 0.01 Mb ( 1102) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.38 Mb ( 154, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.13 Mb ( 103, 2, 40) The potential is recalculated from file : ./BaAu2.save/charge-density.dat Starting wfc are 46 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.4 secs Computing kpt #: 2 total cpu time spent up to now is 2.7 secs Computing kpt #: 3 total cpu time spent up to now is 3.0 secs Computing kpt #: 4 total cpu time spent up to now is 3.2 secs Computing kpt #: 5 total cpu time spent up to now is 3.5 secs Computing kpt #: 6 total cpu time spent up to now is 3.8 secs Computing kpt #: 7 total cpu time spent up to now is 4.1 secs Computing kpt #: 8 total cpu time spent up to now is 4.3 secs Computing kpt #: 9 total cpu time spent up to now is 4.6 secs Computing kpt #: 10 total cpu time spent up to now is 5.0 secs Computing kpt #: 11 total cpu time spent up to now is 5.2 secs Computing kpt #: 12 total cpu time spent up to now is 5.5 secs Computing kpt #: 13 total cpu time spent up to now is 5.8 secs Computing kpt #: 14 total cpu time spent up to now is 6.1 secs Computing kpt #: 15 total cpu time spent up to now is 6.5 secs Computing kpt #: 16 total cpu time spent up to now is 6.9 secs Computing kpt #: 17 total cpu time spent up to now is 7.3 secs Computing kpt #: 18 total cpu time spent up to now is 7.9 secs Computing kpt #: 19 total cpu time spent up to now is 8.4 secs Computing kpt #: 20 total cpu time spent up to now is 9.1 secs Computing kpt #: 21 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 10.0 secs Computing kpt #: 22 total cpu time spent up to now is 10.6 secs Computing kpt #: 23 total cpu time spent up to now is 11.1 secs Computing kpt #: 24 total cpu time spent up to now is 11.5 secs Computing kpt #: 25 total cpu time spent up to now is 11.8 secs Computing kpt #: 26 total cpu time spent up to now is 12.2 secs Computing kpt #: 27 total cpu time spent up to now is 12.5 secs Computing kpt #: 28 total cpu time spent up to now is 12.9 secs Computing kpt #: 29 total cpu time spent up to now is 13.2 secs Computing kpt #: 30 total cpu time spent up to now is 13.6 secs Computing kpt #: 31 total cpu time spent up to now is 14.0 secs Computing kpt #: 32 total cpu time spent up to now is 14.4 secs Computing kpt #: 33 total cpu time spent up to now is 14.7 secs Computing kpt #: 34 total cpu time spent up to now is 15.1 secs Computing kpt #: 35 total cpu time spent up to now is 15.5 secs Computing kpt #: 36 total cpu time spent up to now is 15.9 secs Computing kpt #: 37 total cpu time spent up to now is 16.2 secs Computing kpt #: 38 total cpu time spent up to now is 16.6 secs Computing kpt #: 39 total cpu time spent up to now is 17.0 secs Computing kpt #: 40 total cpu time spent up to now is 17.4 secs Computing kpt #: 41 total cpu time spent up to now is 17.8 secs Computing kpt #: 42 total cpu time spent up to now is 18.2 secs Computing kpt #: 43 total cpu time spent up to now is 18.6 secs Computing kpt #: 44 total cpu time spent up to now is 18.9 secs Computing kpt #: 45 total cpu time spent up to now is 19.3 secs Computing kpt #: 46 total cpu time spent up to now is 19.7 secs Computing kpt #: 47 total cpu time spent up to now is 20.1 secs Computing kpt #: 48 total cpu time spent up to now is 20.4 secs Computing kpt #: 49 total cpu time spent up to now is 20.8 secs Computing kpt #: 50 total cpu time spent up to now is 21.1 secs Computing kpt #: 51 total cpu time spent up to now is 21.5 secs Computing kpt #: 52 total cpu time spent up to now is 21.8 secs Computing kpt #: 53 total cpu time spent up to now is 22.2 secs Computing kpt #: 54 total cpu time spent up to now is 22.5 secs Computing kpt #: 55 total cpu time spent up to now is 22.8 secs Computing kpt #: 56 total cpu time spent up to now is 23.2 secs Computing kpt #: 57 total cpu time spent up to now is 23.5 secs Computing kpt #: 58 total cpu time spent up to now is 23.8 secs Computing kpt #: 59 total cpu time spent up to now is 24.1 secs Computing kpt #: 60 total cpu time spent up to now is 24.4 secs Computing kpt #: 61 total cpu time spent up to now is 24.8 secs Computing kpt #: 62 total cpu time spent up to now is 25.1 secs Computing kpt #: 63 total cpu time spent up to now is 25.4 secs Computing kpt #: 64 total cpu time spent up to now is 25.7 secs Computing kpt #: 65 total cpu time spent up to now is 26.0 secs Computing kpt #: 66 total cpu time spent up to now is 26.3 secs Computing kpt #: 67 total cpu time spent up to now is 26.6 secs Computing kpt #: 68 total cpu time spent up to now is 27.0 secs Computing kpt #: 69 total cpu time spent up to now is 27.3 secs Computing kpt #: 70 total cpu time spent up to now is 27.6 secs Computing kpt #: 71 total cpu time spent up to now is 27.9 secs Computing kpt #: 72 total cpu time spent up to now is 28.3 secs Computing kpt #: 73 total cpu time spent up to now is 28.6 secs Computing kpt #: 74 total cpu time spent up to now is 29.0 secs Computing kpt #: 75 total cpu time spent up to now is 29.3 secs Computing kpt #: 76 total cpu time spent up to now is 29.9 secs Computing kpt #: 77 total cpu time spent up to now is 30.3 secs Computing kpt #: 78 total cpu time spent up to now is 30.7 secs Computing kpt #: 79 total cpu time spent up to now is 31.2 secs Computing kpt #: 80 total cpu time spent up to now is 31.6 secs Computing kpt #: 81 total cpu time spent up to now is 32.1 secs Computing kpt #: 82 total cpu time spent up to now is 32.9 secs Computing kpt #: 83 total cpu time spent up to now is 33.4 secs Computing kpt #: 84 total cpu time spent up to now is 34.1 secs Computing kpt #: 85 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 35.0 secs Computing kpt #: 86 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 35.9 secs Computing kpt #: 87 total cpu time spent up to now is 36.6 secs Computing kpt #: 88 total cpu time spent up to now is 37.1 secs Computing kpt #: 89 total cpu time spent up to now is 37.8 secs Computing kpt #: 90 total cpu time spent up to now is 38.5 secs Computing kpt #: 91 total cpu time spent up to now is 39.0 secs Computing kpt #: 92 total cpu time spent up to now is 39.3 secs Computing kpt #: 93 total cpu time spent up to now is 39.7 secs Computing kpt #: 94 total cpu time spent up to now is 40.0 secs Computing kpt #: 95 total cpu time spent up to now is 40.3 secs Computing kpt #: 96 total cpu time spent up to now is 40.6 secs Computing kpt #: 97 total cpu time spent up to now is 40.9 secs Computing kpt #: 98 total cpu time spent up to now is 41.2 secs Computing kpt #: 99 total cpu time spent up to now is 41.4 secs Computing kpt #: 100 total cpu time spent up to now is 41.7 secs Computing kpt #: 101 total cpu time spent up to now is 42.0 secs Computing kpt #: 102 total cpu time spent up to now is 42.2 secs Computing kpt #: 103 total cpu time spent up to now is 42.5 secs Computing kpt #: 104 total cpu time spent up to now is 42.8 secs Computing kpt #: 105 total cpu time spent up to now is 43.1 secs Computing kpt #: 106 total cpu time spent up to now is 43.3 secs Computing kpt #: 107 total cpu time spent up to now is 43.6 secs Computing kpt #: 108 total cpu time spent up to now is 43.8 secs Computing kpt #: 109 total cpu time spent up to now is 44.1 secs Computing kpt #: 110 total cpu time spent up to now is 44.3 secs Computing kpt #: 111 total cpu time spent up to now is 44.6 secs Computing kpt #: 112 total cpu time spent up to now is 44.8 secs Computing kpt #: 113 total cpu time spent up to now is 45.1 secs Computing kpt #: 114 total cpu time spent up to now is 45.6 secs Computing kpt #: 115 total cpu time spent up to now is 45.9 secs Computing kpt #: 116 total cpu time spent up to now is 46.1 secs Computing kpt #: 117 total cpu time spent up to now is 46.4 secs Computing kpt #: 118 total cpu time spent up to now is 46.7 secs Computing kpt 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spent up to now is 51.8 secs Computing kpt #: 135 total cpu time spent up to now is 52.2 secs Computing kpt #: 136 total cpu time spent up to now is 52.6 secs Computing kpt #: 137 total cpu time spent up to now is 52.9 secs Computing kpt #: 138 total cpu time spent up to now is 53.3 secs Computing kpt #: 139 total cpu time spent up to now is 53.7 secs Computing kpt #: 140 total cpu time spent up to now is 54.1 secs Computing kpt #: 141 total cpu time spent up to now is 54.5 secs Computing kpt #: 142 total cpu time spent up to now is 54.8 secs Computing kpt #: 143 total cpu time spent up to now is 55.2 secs Computing kpt #: 144 total cpu time spent up to now is 55.5 secs Computing kpt #: 145 total cpu time spent up to now is 55.9 secs Computing kpt #: 146 total cpu time spent up to now is 56.3 secs Computing kpt #: 147 total cpu time spent up to now is 56.7 secs Computing kpt #: 148 total cpu time spent up to now is 57.1 secs Computing kpt #: 149 total cpu time spent up to now is 57.5 secs Computing kpt #: 150 total cpu time spent up to now is 58.1 secs Computing kpt #: 151 total cpu time spent up to now is 58.5 secs Computing kpt #: 152 total cpu time spent up to now is 58.8 secs Computing kpt #: 153 total cpu time spent up to now is 59.2 secs Computing kpt #: 154 total cpu time spent up to now is 59.5 secs Computing kpt #: 155 total cpu time spent up to now is 59.9 secs Computing kpt #: 156 total cpu time spent up to now is 60.2 secs Computing kpt #: 157 total cpu time spent up to now is 60.6 secs Computing kpt #: 158 total cpu time spent up to now is 60.9 secs Computing kpt #: 159 total cpu time spent up to now is 61.3 secs Computing kpt #: 160 total cpu time spent up to now is 61.6 secs Computing kpt #: 161 total cpu time spent up to now is 62.0 secs Computing kpt #: 162 total cpu time spent up to now is 62.3 secs Computing kpt #: 163 total cpu time spent up to now is 62.7 secs Computing kpt #: 164 total cpu time spent up to now is 63.2 secs Computing kpt #: 165 total cpu time spent up to now is 63.6 secs Computing kpt #: 166 total cpu time spent up to now is 64.0 secs Computing kpt #: 167 total cpu time spent up to now is 64.5 secs Computing kpt #: 168 total cpu time spent up to now is 64.9 secs Computing kpt #: 169 total cpu time spent up to now is 65.4 secs Computing kpt #: 170 total cpu time spent up to now is 65.8 secs Computing kpt #: 171 total cpu time spent up to now is 66.2 secs Computing kpt #: 172 total cpu time spent up to now is 66.7 secs Computing kpt #: 173 total cpu time spent up to now is 67.1 secs Computing kpt #: 174 total cpu time spent up to now is 67.5 secs Computing kpt #: 175 total cpu time spent up to now is 68.0 secs Computing kpt #: 176 total cpu time spent up to now is 68.4 secs Computing kpt #: 177 total cpu time spent up to now is 68.9 secs Computing kpt #: 178 total cpu time spent up to now is 69.3 secs Computing kpt #: 179 total cpu time spent up to now is 69.7 secs Computing kpt #: 180 total cpu time spent up to now is 70.1 secs Computing kpt #: 181 total cpu time spent up to now is 70.6 secs Computing kpt #: 182 total cpu time spent up to now is 70.9 secs Computing kpt #: 183 total cpu time spent up to now is 71.3 secs Computing kpt #: 184 total cpu time spent up to now is 71.7 secs Computing kpt #: 185 total cpu time spent up to now is 72.1 secs Computing kpt #: 186 total cpu time spent up to now is 72.5 secs Computing kpt #: 187 total cpu time spent up to now is 72.9 secs Computing kpt #: 188 total cpu time spent up to now is 73.3 secs Computing kpt #: 189 total cpu time spent up to now is 73.7 secs Computing kpt #: 190 total cpu time spent up to now is 74.1 secs Computing kpt #: 191 total cpu time spent up to now is 74.6 secs Computing kpt #: 192 total cpu time spent up to now is 75.0 secs Computing kpt #: 193 total cpu time spent up to now is 75.4 secs Computing kpt #: 194 total cpu time spent up to now is 75.9 secs Computing kpt #: 195 total cpu time spent up to now is 76.4 secs Computing kpt #: 196 total cpu time spent up to now is 76.9 secs Computing kpt #: 197 total cpu time spent up to now is 77.4 secs Computing kpt #: 198 total cpu time spent up to now is 78.0 secs Computing kpt #: 199 total cpu time spent up to now is 78.5 secs Computing kpt #: 200 total cpu time spent up to now is 79.0 secs Computing kpt #: 201 total cpu time spent up to now is 79.4 secs Computing kpt #: 202 total cpu time spent up to now is 79.9 secs Computing kpt #: 203 total cpu time spent up to now is 80.4 secs Computing kpt #: 204 total cpu time spent up to now is 80.8 secs Computing kpt #: 205 total cpu time spent up to now is 81.2 secs Computing kpt #: 206 total cpu time spent up to now is 81.6 secs Computing kpt #: 207 total cpu time spent up to now is 81.9 secs Computing kpt #: 208 total cpu time spent up to now is 82.3 secs Computing kpt #: 209 total cpu time spent up to now is 82.7 secs Computing kpt #: 210 total cpu time spent up to now is 83.0 secs Computing kpt #: 211 total cpu time spent up to now is 83.4 secs Computing kpt #: 212 total cpu time spent up to now is 83.8 secs Computing kpt #: 213 total cpu time spent up to now is 84.2 secs Computing kpt #: 214 total cpu time spent up to now is 84.6 secs Computing kpt #: 215 total cpu time spent up to now is 85.0 secs Computing kpt #: 216 total cpu time spent up to now is 85.5 secs Computing kpt #: 217 total cpu time spent up to now is 86.0 secs Computing kpt #: 218 total cpu time spent up to now is 86.5 secs Computing kpt #: 219 total cpu time spent up to now is 87.0 secs Computing kpt #: 220 total cpu time spent up to now is 87.4 secs Computing kpt #: 221 total cpu time spent up to now is 87.8 secs Computing kpt #: 222 total cpu time spent up to now is 88.2 secs Computing kpt #: 223 total cpu time spent up to now is 88.6 secs Computing kpt #: 224 total cpu time spent up to now is 89.0 secs Computing kpt #: 225 total cpu time spent up to now is 89.4 secs Computing kpt #: 226 total cpu time spent up to now is 89.8 secs Computing kpt #: 227 total cpu time spent up to now is 90.2 secs Computing kpt #: 228 total cpu time spent up to now is 90.6 secs Computing kpt #: 229 total cpu time spent up to now is 91.0 secs Computing kpt #: 230 total cpu time spent up to now is 91.4 secs Computing kpt #: 231 total cpu time spent up to now is 91.8 secs Computing kpt #: 232 total cpu time spent up to now is 92.3 secs Computing kpt #: 233 total cpu time spent up to now is 92.7 secs Computing kpt #: 234 total cpu time spent up to now is 93.1 secs Computing kpt #: 235 total cpu time spent up to now is 93.5 secs Computing kpt #: 236 total cpu time spent up to now is 93.9 secs Computing kpt #: 237 total cpu time spent up to now is 94.3 secs Computing kpt #: 238 total cpu time spent up to now is 94.7 secs Computing kpt #: 239 total cpu time spent up to now is 95.1 secs Computing kpt #: 240 total cpu time spent up to now is 95.5 secs Computing kpt #: 241 total cpu time spent up to now is 95.9 secs Computing kpt #: 242 total cpu time spent up to now is 96.2 secs Computing kpt #: 243 total cpu time spent up to now is 96.6 secs Computing kpt #: 244 total cpu time spent up to now is 96.9 secs Computing kpt #: 245 total cpu time spent up to now is 97.3 secs Computing kpt #: 246 total cpu time spent up to now is 97.6 secs Computing kpt #: 247 total cpu time spent up to now is 98.0 secs Computing kpt #: 248 total cpu time spent up to now is 98.3 secs Computing kpt #: 249 total cpu time spent up to now is 98.7 secs Computing kpt #: 250 total cpu time spent up to now is 99.1 secs Computing kpt #: 251 total cpu time spent up to now is 99.5 secs Computing kpt #: 252 total cpu time spent up to now is 100.1 secs Computing kpt #: 253 total cpu time spent up to now is 100.7 secs Computing kpt #: 254 total cpu time spent up to now is 101.1 secs Computing kpt #: 255 total cpu time spent up to now is 101.5 secs Computing kpt #: 256 total cpu time spent up to now is 101.9 secs Computing kpt #: 257 total cpu time spent up to now is 102.4 secs Computing kpt #: 258 total cpu time spent up to now is 102.8 secs Computing kpt #: 259 total cpu time spent up to now is 103.3 secs Computing kpt #: 260 total cpu time spent up to now is 103.7 secs Computing kpt #: 261 total cpu time spent up to now is 104.2 secs Computing kpt #: 262 total cpu time spent up to now is 104.7 secs Computing kpt #: 263 total cpu time spent up to now is 105.2 secs Computing kpt #: 264 total cpu time spent up to now is 105.7 secs Computing kpt #: 265 total cpu time spent up to now is 106.2 secs Computing kpt #: 266 total cpu time spent up to now is 106.7 secs Computing kpt #: 267 total cpu time spent up to now is 107.1 secs Computing kpt #: 268 total cpu time spent up to now is 107.6 secs Computing kpt #: 269 total cpu time spent up to now is 108.0 secs Computing kpt #: 270 total cpu time spent up to now is 108.4 secs Computing kpt #: 271 total cpu time spent up to now is 108.8 secs Computing kpt #: 272 total cpu time spent up to now is 109.2 secs Computing kpt #: 273 total cpu time spent up to now is 109.6 secs Computing kpt #: 274 total cpu time spent up to now is 109.9 secs Computing kpt #: 275 total cpu time spent up to now is 110.3 secs Computing kpt #: 276 total cpu time spent up to now is 114.4 secs Computing kpt #: 277 total cpu time spent up to now is 114.7 secs Computing kpt #: 278 total cpu time spent up to now is 115.1 secs Computing kpt #: 279 total cpu time spent up to now is 115.4 secs Computing kpt #: 280 total cpu time spent up to now is 115.8 secs Computing kpt #: 281 total cpu time spent up to now is 116.2 secs Computing kpt #: 282 total cpu time spent up to now is 116.6 secs Computing kpt #: 283 total cpu time spent up to now is 116.9 secs Computing kpt #: 284 total cpu time spent up to now is 117.4 secs Computing kpt #: 285 total cpu time spent up to now is 117.8 secs Computing kpt #: 286 total cpu time spent up to now is 118.3 secs Computing kpt #: 287 total cpu time spent up to now is 118.7 secs Computing kpt #: 288 total cpu time spent up to now is 119.2 secs Computing kpt #: 289 total cpu time spent up to now is 119.7 secs Computing kpt #: 290 total cpu time spent up to now is 120.1 secs Computing kpt #: 291 total cpu time spent up to now is 120.5 secs Computing kpt #: 292 total cpu time spent up to now is 121.0 secs Computing kpt #: 293 total cpu time spent up to now is 121.4 secs Computing kpt #: 294 total cpu time spent up to now is 121.9 secs Computing kpt #: 295 total cpu time spent up to now is 122.2 secs Computing kpt #: 296 total cpu time spent up to now is 122.5 secs Computing kpt #: 297 total cpu time spent up to now is 122.8 secs Computing kpt #: 298 total cpu time spent up to now is 123.1 secs Computing kpt #: 299 total cpu time spent up to now is 123.4 secs Computing kpt #: 300 total cpu time spent up to now is 123.7 secs Computing kpt #: 301 total cpu time spent up to now is 124.0 secs Computing kpt #: 302 total cpu time spent up to now is 124.3 secs Computing kpt #: 303 total cpu time spent up to now is 124.6 secs Computing kpt #: 304 total cpu time spent up to now is 124.8 secs Computing kpt #: 305 total cpu time spent up to now is 125.1 secs Computing kpt #: 306 total cpu time spent up to now is 125.4 secs Computing kpt #: 307 total cpu time spent up to now is 125.7 secs Computing kpt #: 308 total cpu time spent up to now is 126.0 secs Computing kpt #: 309 total cpu time spent up to now is 126.2 secs Computing kpt #: 310 total cpu time spent up to now is 126.5 secs Computing kpt #: 311 total cpu time spent up to now is 126.8 secs Computing kpt #: 312 total cpu time spent up to now is 127.1 secs Computing kpt #: 313 total cpu time spent up to now is 127.3 secs Computing kpt #: 314 total cpu time spent up to now is 127.7 secs Computing kpt #: 315 total cpu time spent up to now is 128.0 secs Computing kpt #: 316 total cpu time spent up to now is 128.3 secs Computing kpt #: 317 total cpu time spent up to now is 128.6 secs Computing kpt #: 318 total cpu time spent up to now is 128.9 secs Computing kpt #: 319 total cpu time spent up to now is 129.2 secs Computing kpt #: 320 total cpu time spent up to now is 129.5 secs Computing kpt #: 321 total cpu time spent up to now is 129.8 secs Computing kpt #: 322 total cpu time spent up to now is 130.1 secs Computing kpt #: 323 total cpu time spent up to now is 130.4 secs Computing kpt #: 324 total cpu time spent up to now is 130.8 secs Computing kpt #: 325 total cpu time spent up to now is 131.1 secs Computing kpt #: 326 total cpu time spent up to now is 131.4 secs Computing kpt #: 327 total cpu time spent up to now is 131.7 secs Computing kpt #: 328 total cpu time spent up to now is 132.1 secs Computing kpt #: 329 total cpu time spent up to now is 132.4 secs Computing kpt #: 330 total cpu time spent up to now is 132.8 secs Computing kpt #: 331 total cpu time spent up to now is 133.2 secs Computing kpt #: 332 total cpu time spent up to now is 133.5 secs Computing kpt #: 333 total cpu time spent up to now is 133.9 secs Computing kpt #: 334 total cpu time spent up to now is 134.3 secs ethr = 3.13E-08, avg # of iterations = 34.4 total cpu time spent up to now is 134.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2573 PWs) bands (ev): -16.7894 -16.7894 -3.3828 -3.3828 -1.4167 -1.4167 -1.2890 -1.2890 4.1706 4.1706 5.7925 5.7925 5.8075 5.8075 5.8706 5.8706 6.0131 6.0131 7.0098 7.0098 7.2072 7.2072 7.4317 7.4317 7.5432 7.5432 7.6460 7.6460 8.0756 8.0756 11.9479 11.9479 12.2222 12.2222 12.9270 12.9270 14.1455 14.1455 14.8591 14.8591 k = 0.0132 0.0076-0.0000 ( 2573 PWs) bands (ev): -16.7894 -16.7894 -3.3830 -3.3830 -1.4171 -1.4171 -1.2891 -1.2891 4.1729 4.1729 5.7931 5.7931 5.8066 5.8066 5.8706 5.8706 6.0118 6.0118 7.0075 7.0075 7.2099 7.2099 7.4322 7.4322 7.5445 7.5445 7.6450 7.6450 8.0762 8.0762 11.9446 11.9446 12.2177 12.2177 12.9277 12.9277 14.1573 14.1573 14.8478 14.8478 k = 0.0263 0.0152-0.0000 ( 2573 PWs) bands (ev): -16.7893 -16.7893 -3.3834 -3.3834 -1.4183 -1.4183 -1.2895 -1.2895 4.1796 4.1796 5.7950 5.7950 5.8038 5.8038 5.8706 5.8706 6.0080 6.0080 7.0009 7.0009 7.2177 7.2177 7.4339 7.4339 7.5483 7.5483 7.6421 7.6421 8.0783 8.0783 11.9336 11.9336 12.2057 12.2057 12.9298 12.9298 14.1922 14.1922 14.8154 14.8154 k = 0.0395 0.0228-0.0000 ( 2569 PWs) bands (ev): -16.7892 -16.7892 -3.3841 -3.3841 -1.4202 -1.4202 -1.2901 -1.2901 4.1909 4.1909 5.7977 5.7977 5.7997 5.7997 5.8705 5.8705 6.0016 6.0016 6.9908 6.9908 7.2295 7.2295 7.4367 7.4367 7.5547 7.5547 7.6374 7.6374 8.0816 8.0816 11.9131 11.9131 12.1898 12.1898 12.9332 12.9332 14.2486 14.2486 14.7658 14.7658 k = 0.0526 0.0304-0.0000 ( 2563 PWs) bands (ev): -16.7890 -16.7890 -3.3852 -3.3852 -1.4229 -1.4229 -1.2910 -1.2910 4.2065 4.2065 5.7926 5.7926 5.8029 5.8029 5.8704 5.8704 5.9928 5.9928 6.9784 6.9784 7.2446 7.2446 7.4406 7.4406 7.5633 7.5633 7.6311 7.6311 8.0860 8.0860 11.8803 11.8803 12.1748 12.1748 12.9380 12.9380 14.3240 14.3240 14.7038 14.7038 k = 0.0658 0.0380-0.0000 ( 2563 PWs) bands (ev): -16.7888 -16.7888 -3.3864 -3.3864 -1.4263 -1.4263 -1.2920 -1.2920 4.2264 4.2264 5.7848 5.7848 5.8086 5.8086 5.8701 5.8701 5.9818 5.9818 6.9644 6.9644 7.2618 7.2618 7.4455 7.4455 7.5742 7.5742 7.6234 7.6234 8.0915 8.0915 11.8340 11.8340 12.1645 12.1645 12.9440 12.9440 14.4160 14.4160 14.6337 14.6337 k = 0.0789 0.0456-0.0000 ( 2569 PWs) bands (ev): -16.7885 -16.7885 -3.3880 -3.3880 -1.4304 -1.4304 -1.2932 -1.2932 4.2506 4.2506 5.7754 5.7754 5.8155 5.8155 5.8696 5.8696 5.9686 5.9686 6.9495 6.9495 7.2805 7.2805 7.4512 7.4512 7.5870 7.5870 7.6147 7.6147 8.0978 8.0978 11.7748 11.7748 12.1602 12.1602 12.9512 12.9512 14.5219 14.5219 14.5590 14.5590 k = 0.0921 0.0532-0.0000 ( 2569 PWs) bands (ev): -16.7882 -16.7882 -3.3898 -3.3898 -1.4353 -1.4353 -1.2946 -1.2946 4.2788 4.2788 5.7647 5.7647 5.8235 5.8235 5.8691 5.8691 5.9536 5.9536 6.9342 6.9342 7.3001 7.3001 7.4577 7.4577 7.6015 7.6015 7.6053 7.6053 8.1048 8.1048 11.7051 11.7051 12.1617 12.1617 12.9594 12.9594 14.4819 14.4819 14.6399 14.6399 k = 0.1053 0.0608-0.0000 ( 2561 PWs) bands (ev): -16.7878 -16.7878 -3.3919 -3.3919 -1.4408 -1.4408 -1.2960 -1.2960 4.3109 4.3109 5.7526 5.7526 5.8326 5.8326 5.8685 5.8685 5.9370 5.9370 6.9189 6.9189 7.3200 7.3200 7.4646 7.4646 7.5957 7.5957 7.6177 7.6177 8.1122 8.1122 11.6274 11.6274 12.1681 12.1681 12.9685 12.9685 14.4047 14.4047 14.7678 14.7678 k = 0.1184 0.0684-0.0000 ( 2562 PWs) bands (ev): -16.7875 -16.7875 -3.3941 -3.3941 -1.4470 -1.4470 -1.2975 -1.2975 4.3468 4.3468 5.7393 5.7393 5.8423 5.8423 5.8682 5.8682 5.9190 5.9190 6.9039 6.9039 7.3396 7.3396 7.4716 7.4716 7.5869 7.5869 7.6353 7.6353 8.1200 8.1200 11.5437 11.5437 12.1785 12.1785 12.9782 12.9782 14.3286 14.3286 14.9040 14.9040 k = 0.1316 0.0760-0.0000 ( 2554 PWs) bands (ev): -16.7870 -16.7870 -3.3967 -3.3967 -1.4537 -1.4537 -1.2991 -1.2991 4.3862 4.3862 5.7248 5.7248 5.8515 5.8515 5.8694 5.8694 5.9001 5.9001 6.8894 6.8894 7.3583 7.3583 7.4779 7.4779 7.5797 7.5797 7.6543 7.6543 8.1280 8.1280 11.4559 11.4559 12.1920 12.1920 12.9886 12.9886 14.2547 14.2547 15.0473 15.0473 k = 0.1447 0.0836-0.0000 ( 2550 PWs) bands (ev): -16.7866 -16.7866 -3.3994 -3.3994 -1.4610 -1.4610 -1.3008 -1.3008 4.4290 4.4290 5.7092 5.7092 5.8569 5.8569 5.8738 5.8738 5.8821 5.8821 6.8756 6.8756 7.3752 7.3752 7.4828 7.4828 7.5755 7.5755 7.6744 7.6744 8.1360 8.1360 11.3649 11.3649 12.2083 12.2083 12.9992 12.9992 14.1837 14.1837 15.1964 15.1964 k = 0.1579 0.0912-0.0000 ( 2552 PWs) bands (ev): -16.7861 -16.7861 -3.4022 -3.4022 -1.4688 -1.4688 -1.3024 -1.3024 4.4747 4.4747 5.6923 5.6923 5.8570 5.8570 5.8601 5.8601 5.8880 5.8880 6.8626 6.8626 7.3894 7.3894 7.4859 7.4859 7.5753 7.5753 7.6958 7.6958 8.1440 8.1440 11.2718 11.2718 12.2269 12.2269 13.0099 13.0099 14.1162 14.1162 15.3502 15.3502 k = 0.1711 0.0988-0.0000 ( 2552 PWs) bands (ev): -16.7855 -16.7855 -3.4053 -3.4053 -1.4770 -1.4770 -1.3040 -1.3040 4.5232 4.5232 5.6743 5.6743 5.8393 5.8393 5.8571 5.8571 5.9022 5.9022 6.8505 6.8505 7.3995 7.3995 7.4881 7.4881 7.5794 7.5794 7.7182 7.7182 8.1517 8.1517 11.1772 11.1772 12.2476 12.2476 13.0206 13.0206 14.0526 14.0526 15.5078 15.5078 k = 0.1842 0.1064-0.0000 ( 2554 PWs) bands (ev): -16.7850 -16.7850 -3.4085 -3.4085 -1.4855 -1.4855 -1.3057 -1.3057 4.5742 4.5742 5.6550 5.6550 5.8197 5.8197 5.8556 5.8556 5.9181 5.9181 6.8395 6.8395 7.4040 7.4040 7.4916 7.4916 7.5869 7.5869 7.7418 7.7418 8.1593 8.1593 11.0815 11.0815 12.2701 12.2701 13.0309 13.0309 13.9932 13.9932 15.6679 15.6679 k = 0.1974 0.1140-0.0000 ( 2558 PWs) bands (ev): -16.7844 -16.7844 -3.4118 -3.4118 -1.4943 -1.4943 -1.3073 -1.3073 4.6272 4.6272 5.6346 5.6346 5.8007 5.8007 5.8539 5.8539 5.9354 5.9354 6.8296 6.8296 7.4024 7.4024 7.4977 7.4977 7.5964 7.5964 7.7665 7.7665 8.1665 8.1665 10.9850 10.9850 12.2943 12.2943 13.0406 13.0406 13.9384 13.9384 15.8288 15.8288 k = 0.2105 0.1215-0.0000 ( 2558 PWs) bands (ev): -16.7838 -16.7838 -3.4152 -3.4152 -1.5033 -1.5033 -1.3089 -1.3089 4.6818 4.6818 5.6131 5.6131 5.7827 5.7827 5.8520 5.8520 5.9540 5.9540 6.8209 6.8209 7.3960 7.3960 7.5065 7.5065 7.6067 7.6067 7.7921 7.7921 8.1733 8.1733 10.8882 10.8882 12.3199 12.3199 13.0496 13.0496 13.8882 13.8882 15.9866 15.9866 k = 0.2237 0.1291-0.0000 ( 2556 PWs) bands (ev): -16.7833 -16.7833 -3.4187 -3.4187 -1.5124 -1.5124 -1.3104 -1.3104 4.7377 4.7377 5.5906 5.5906 5.7660 5.7660 5.8500 5.8500 5.9738 5.9738 6.8134 6.8134 7.3863 7.3863 7.5170 7.5170 7.6169 7.6169 7.8185 7.8185 8.1798 8.1798 10.7911 10.7911 12.3469 12.3469 13.0576 13.0576 13.8427 13.8427 16.1197 16.1197 k = 0.2368 0.1367-0.0000 ( 2554 PWs) bands (ev): -16.7826 -16.7826 -3.4223 -3.4223 -1.5216 -1.5216 -1.3119 -1.3119 4.7942 4.7942 5.5674 5.5674 5.7508 5.7508 5.8479 5.8479 5.9948 5.9948 6.8071 6.8071 7.3749 7.3749 7.5283 7.5283 7.6265 7.6265 7.8456 7.8456 8.1859 8.1859 10.6940 10.6940 12.3749 12.3749 13.0644 13.0644 13.8019 13.8019 16.1701 16.1701 k = 0.2500 0.1443-0.0000 ( 2554 PWs) bands (ev): -16.7820 -16.7820 -3.4258 -3.4258 -1.5307 -1.5307 -1.3134 -1.3134 4.8508 4.8508 5.5437 5.5437 5.7372 5.7372 5.8459 5.8459 6.0171 6.0171 6.8021 6.8021 7.3627 7.3627 7.5397 7.5397 7.6349 7.6349 7.8730 7.8730 8.1917 8.1917 10.5971 10.5971 12.4039 12.4039 13.0699 13.0699 13.7659 13.7659 16.1827 16.1827 k = 0.2632 0.1519-0.0000 ( 2552 PWs) bands (ev): -16.7814 -16.7814 -3.4294 -3.4294 -1.5398 -1.5398 -1.3148 -1.3148 4.9069 4.9069 5.5198 5.5198 5.7254 5.7254 5.8438 5.8438 6.0407 6.0407 6.7982 6.7982 7.3502 7.3502 7.5510 7.5510 7.6421 7.6421 7.9006 7.9006 8.1971 8.1971 10.5005 10.5005 12.4336 12.4336 13.0740 13.0740 13.7346 13.7346 16.1695 16.1695 k = 0.2763 0.1595-0.0000 ( 2556 PWs) bands (ev): -16.7808 -16.7808 -3.4329 -3.4329 -1.5487 -1.5487 -1.3162 -1.3162 4.9617 4.9617 5.4962 5.4962 5.7154 5.7154 5.8416 5.8416 6.0657 6.0657 6.7955 6.7955 7.3380 7.3380 7.5618 7.5618 7.6480 7.6480 7.9281 7.9281 8.2022 8.2022 10.4046 10.4046 12.4639 12.4639 13.0766 13.0766 13.7077 13.7077 16.0955 16.0955 k = 0.2895 0.1671-0.0000 ( 2548 PWs) bands (ev): -16.7802 -16.7802 -3.4365 -3.4365 -1.5575 -1.5575 -1.3175 -1.3175 5.0144 5.0144 5.4731 5.4731 5.7075 5.7075 5.8395 5.8395 6.0920 6.0920 6.7939 6.7939 7.3263 7.3263 7.5717 7.5717 7.6528 7.6528 7.9551 7.9551 8.2070 8.2070 10.3095 10.3095 12.4945 12.4945 13.0776 13.0776 13.6852 13.6852 16.0225 16.0225 k = 0.3026 0.1747-0.0000 ( 2556 PWs) bands (ev): -16.7797 -16.7797 -3.4399 -3.4399 -1.5659 -1.5659 -1.3187 -1.3187 5.0639 5.0639 5.4512 5.4512 5.7017 5.7017 5.8374 5.8374 6.1198 6.1198 6.7934 6.7934 7.3154 7.3154 7.5806 7.5806 7.6568 7.6568 7.9813 7.9813 8.2117 8.2117 10.2155 10.2155 12.5252 12.5252 13.0770 13.0770 13.6667 13.6667 15.9562 15.9562 k = 0.3158 0.1823-0.0000 ( 2548 PWs) bands (ev): -16.7791 -16.7791 -3.4432 -3.4432 -1.5740 -1.5740 -1.3199 -1.3199 5.1092 5.1092 5.4310 5.4310 5.6983 5.6983 5.8353 5.8353 6.1491 6.1491 6.7937 6.7937 7.3054 7.3054 7.5877 7.5877 7.6604 7.6604 8.0064 8.0064 8.2163 8.2163 10.1231 10.1231 12.5559 12.5559 13.0750 13.0750 13.6520 13.6520 15.8970 15.8970 k = 0.3289 0.1899-0.0000 ( 2550 PWs) bands (ev): -16.7785 -16.7785 -3.4464 -3.4464 -1.5818 -1.5818 -1.3211 -1.3211 5.1489 5.1489 5.4133 5.4133 5.6973 5.6973 5.8332 5.8332 6.1799 6.1799 6.7948 6.7948 7.2967 7.2967 7.5927 7.5927 7.6643 7.6643 8.0300 8.0300 8.2209 8.2209 10.0324 10.0324 12.5862 12.5862 13.0716 13.0716 13.6409 13.6409 15.8445 15.8445 k = 0.3421 0.1975-0.0000 ( 2552 PWs) bands (ev): -16.7780 -16.7780 -3.4495 -3.4495 -1.5892 -1.5892 -1.3221 -1.3221 5.1815 5.1815 5.3991 5.3991 5.6990 5.6990 5.8312 5.8312 6.2120 6.2120 6.7965 6.7965 7.2892 7.2892 7.5951 7.5951 7.6691 7.6691 8.0518 8.0518 8.2256 8.2256 9.9441 9.9441 12.6159 12.6159 13.0671 13.0671 13.6328 13.6328 15.7984 15.7984 k = 0.3553 0.2051-0.0000 ( 2554 PWs) bands (ev): -16.7775 -16.7775 -3.4524 -3.4524 -1.5961 -1.5961 -1.3231 -1.3231 5.2055 5.2055 5.3897 5.3897 5.7032 5.7032 5.8292 5.8292 6.2452 6.2452 6.7987 6.7987 7.2832 7.2832 7.5947 7.5947 7.6750 7.6750 8.0713 8.0713 8.2305 8.2305 9.8587 9.8587 12.6448 12.6448 13.0615 13.0615 13.6274 13.6274 15.7581 15.7581 k = 0.3684 0.2127-0.0000 ( 2556 PWs) bands (ev): -16.7771 -16.7771 -3.4552 -3.4552 -1.6025 -1.6025 -1.3241 -1.3241 5.2200 5.2200 5.3858 5.3858 5.7099 5.7099 5.8272 5.8272 6.2792 6.2792 6.8013 6.8013 7.2786 7.2786 7.5919 7.5919 7.6820 7.6820 8.0882 8.0882 8.2358 8.2358 9.7767 9.7767 12.6725 12.6725 13.0552 13.0552 13.6244 13.6244 15.7230 15.7230 k = 0.3816 0.2203-0.0000 ( 2548 PWs) bands (ev): -16.7766 -16.7766 -3.4577 -3.4577 -1.6084 -1.6084 -1.3249 -1.3249 5.2257 5.2257 5.3870 5.3870 5.7187 5.7187 5.8253 5.8253 6.3135 6.3135 6.8041 6.8041 7.2755 7.2755 7.5872 7.5872 7.6898 7.6898 8.1021 8.1021 8.2417 8.2417 9.6988 9.6988 12.6988 12.6988 13.0484 13.0484 13.6233 13.6233 15.6921 15.6921 k = 0.3947 0.2279-0.0000 ( 2546 PWs) bands (ev): -16.7762 -16.7762 -3.4601 -3.4601 -1.6138 -1.6138 -1.3257 -1.3257 5.2247 5.2247 5.3915 5.3915 5.7291 5.7291 5.8234 5.8234 6.3475 6.3475 6.8069 6.8069 7.2739 7.2739 7.5811 7.5811 7.6981 7.6981 8.1129 8.1129 8.2481 8.2481 9.6259 9.6259 12.7233 12.7233 13.0413 13.0413 13.6237 13.6237 15.6643 15.6643 k = 0.4079 0.2355-0.0000 ( 2546 PWs) bands (ev): -16.7759 -16.7759 -3.4621 -3.4621 -1.6185 -1.6185 -1.3264 -1.3264 5.2199 5.2199 5.3971 5.3971 5.7403 5.7403 5.8215 5.8215 6.3805 6.3805 6.8096 6.8096 7.2736 7.2736 7.5743 7.5743 7.7066 7.7066 8.1206 8.1206 8.2549 8.2549 9.5586 9.5586 12.7459 12.7459 13.0343 13.0343 13.6252 13.6252 15.6382 15.6382 k = 0.4211 0.2431-0.0000 ( 2546 PWs) bands (ev): -16.7756 -16.7756 -3.4640 -3.4640 -1.6227 -1.6227 -1.3270 -1.3270 5.2133 5.2133 5.4026 5.4026 5.7517 5.7517 5.8197 5.8197 6.4116 6.4116 6.8120 6.8120 7.2745 7.2745 7.5673 7.5673 7.7150 7.7150 8.1253 8.1253 8.2619 8.2619 9.4980 9.4980 12.7662 12.7662 13.0276 13.0276 13.6273 13.6273 15.6129 15.6129 k = 0.4342 0.2507-0.0000 ( 2546 PWs) bands (ev): -16.7753 -16.7753 -3.4656 -3.4656 -1.6263 -1.6263 -1.3275 -1.3275 5.2064 5.2064 5.4072 5.4072 5.7627 5.7627 5.8178 5.8178 6.4399 6.4399 6.8142 6.8142 7.2762 7.2762 7.5605 7.5605 7.7230 7.7230 8.1276 8.1276 8.2687 8.2687 9.4447 9.4447 12.7839 12.7839 13.0215 13.0215 13.6298 13.6298 15.5887 15.5887 k = 0.4474 0.2583-0.0000 ( 2548 PWs) bands (ev): -16.7751 -16.7751 -3.4669 -3.4669 -1.6292 -1.6292 -1.3279 -1.3279 5.2000 5.2000 5.4109 5.4109 5.7728 5.7728 5.8158 5.8158 6.4646 6.4646 6.8159 6.8159 7.2785 7.2785 7.5543 7.5543 7.7303 7.7303 8.1281 8.1281 8.2748 8.2748 9.3998 9.3998 12.7989 12.7989 13.0161 13.0161 13.6324 13.6324 15.5667 15.5667 k = 0.4605 0.2659-0.0000 ( 2548 PWs) bands (ev): -16.7749 -16.7749 -3.4679 -3.4679 -1.6315 -1.6315 -1.3282 -1.3282 5.1946 5.1946 5.4135 5.4135 5.7816 5.7816 5.8137 5.8137 6.4848 6.4848 6.8172 6.8172 7.2808 7.2808 7.5490 7.5490 7.7365 7.7365 8.1275 8.1275 8.2800 8.2800 9.3639 9.3639 12.8108 12.8108 13.0116 13.0116 13.6346 13.6346 15.5484 15.5484 k = 0.4737 0.2735-0.0000 ( 2544 PWs) bands (ev): -16.7748 -16.7748 -3.4686 -3.4686 -1.6332 -1.6332 -1.3285 -1.3285 5.1906 5.1906 5.4153 5.4153 5.7889 5.7889 5.8114 5.8114 6.4998 6.4998 6.8182 6.8182 7.2829 7.2829 7.5451 7.5451 7.7413 7.7413 8.1264 8.1264 8.2839 8.2839 9.3378 9.3378 12.8194 12.8194 13.0083 13.0083 13.6364 13.6364 15.5348 15.5348 k = 0.4868 0.2811-0.0000 ( 2542 PWs) bands (ev): -16.7747 -16.7747 -3.4691 -3.4691 -1.6342 -1.6342 -1.3286 -1.3286 5.1881 5.1881 5.4163 5.4163 5.7942 5.7942 5.8092 5.8092 6.5090 6.5090 6.8187 6.8187 7.2842 7.2842 7.5426 7.5426 7.7444 7.7444 8.1255 8.1255 8.2863 8.2863 9.3219 9.3219 12.8247 12.8247 13.0063 13.0063 13.6376 13.6376 15.5264 15.5264 k = 0.5000 0.2887-0.0000 ( 2534 PWs) bands (ev): -16.7747 -16.7747 -3.4692 -3.4692 -1.6345 -1.6345 -1.3287 -1.3287 5.1873 5.1873 5.4167 5.4167 5.7964 5.7964 5.8080 5.8080 6.5121 6.5121 6.8189 6.8189 7.2847 7.2847 7.5418 7.5418 7.7454 7.7454 8.1251 8.1251 8.2871 8.2871 9.3166 9.3166 12.8265 12.8265 13.0056 13.0056 13.6379 13.6379 15.5236 15.5236 k = 0.5000 0.2887-0.0000 ( 2534 PWs) bands (ev): -16.7747 -16.7747 -3.4692 -3.4692 -1.6345 -1.6345 -1.3287 -1.3287 5.1873 5.1873 5.4167 5.4167 5.7964 5.7964 5.8080 5.8080 6.5121 6.5121 6.8189 6.8189 7.2847 7.2847 7.5418 7.5418 7.7454 7.7454 8.1251 8.1251 8.2871 8.2871 9.3166 9.3166 12.8265 12.8265 13.0056 13.0056 13.6379 13.6379 15.5236 15.5236 k = 0.4924 0.3018-0.0000 ( 2546 PWs) bands (ev): -16.7747 -16.7747 -3.4692 -3.4692 -1.6345 -1.6345 -1.3288 -1.3288 5.1873 5.1873 5.4160 5.4160 5.7963 5.7963 5.8085 5.8085 6.5104 6.5104 6.8206 6.8206 7.2839 7.2839 7.5419 7.5419 7.7486 7.7486 8.1255 8.1255 8.2891 8.2891 9.3159 9.3159 12.7611 12.7611 13.0637 13.0637 13.6404 13.6404 15.5229 15.5229 k = 0.4848 0.3149-0.0000 ( 2550 PWs) bands (ev): -16.7747 -16.7747 -3.4693 -3.4693 -1.6345 -1.6345 -1.3294 -1.3294 5.1874 5.1874 5.4140 5.4140 5.7960 5.7960 5.8100 5.8100 6.5053 6.5053 6.8257 6.8257 7.2815 7.2815 7.5419 7.5419 7.7582 7.7582 8.1266 8.1266 8.2951 8.2951 9.3137 9.3137 12.6422 12.6422 13.1609 13.1609 13.6478 13.6478 15.5206 15.5206 k = 0.4773 0.3280-0.0000 ( 2550 PWs) bands (ev): -16.7746 -16.7746 -3.4694 -3.4694 -1.6345 -1.6345 -1.3303 -1.3303 5.1874 5.1874 5.4107 5.4107 5.7958 5.7958 5.8125 5.8125 6.4972 6.4972 6.8337 6.8337 7.2777 7.2777 7.5414 7.5414 7.7745 7.7745 8.1287 8.1287 8.3048 8.3048 9.3102 9.3102 12.5091 12.5091 13.2584 13.2584 13.6602 13.6602 15.5168 15.5168 k = 0.4697 0.3412-0.0000 ( 2554 PWs) bands (ev): -16.7746 -16.7746 -3.4696 -3.4696 -1.6345 -1.6345 -1.3315 -1.3315 5.1875 5.1875 5.4061 5.4061 5.7955 5.7955 5.8160 5.8160 6.4867 6.4867 6.8440 6.8440 7.2726 7.2726 7.5398 7.5398 7.7976 7.7976 8.1323 8.1323 8.3179 8.3179 9.3053 9.3053 12.3682 12.3682 13.3501 13.3501 13.6776 13.6776 15.5115 15.5115 k = 0.4621 0.3543-0.0000 ( 2558 PWs) bands (ev): -16.7745 -16.7745 -3.4698 -3.4698 -1.6345 -1.6345 -1.3330 -1.3330 5.1874 5.1874 5.4005 5.4005 5.7955 5.7955 5.8204 5.8204 6.4743 6.4743 6.8561 6.8561 7.2666 7.2666 7.5365 7.5365 7.8273 7.8273 8.1378 8.1378 8.3341 8.3341 9.2990 9.2990 12.2217 12.2217 13.4345 13.4345 13.7001 13.7001 15.5045 15.5045 k = 0.4545 0.3674-0.0000 ( 2558 PWs) bands (ev): -16.7744 -16.7744 -3.4700 -3.4700 -1.6346 -1.6346 -1.3348 -1.3348 5.1871 5.1871 5.3941 5.3941 5.7957 5.7957 5.8257 5.8257 6.4605 6.4605 6.8693 6.8693 7.2599 7.2599 7.5314 7.5314 7.8633 7.8633 8.1456 8.1456 8.3530 8.3530 9.2914 9.2914 12.0711 12.0711 13.5112 13.5112 13.7279 13.7279 15.4959 15.4959 k = 0.4470 0.3805-0.0000 ( 2554 PWs) bands (ev): -16.7743 -16.7743 -3.4702 -3.4702 -1.6346 -1.6346 -1.3368 -1.3368 5.1866 5.1866 5.3869 5.3869 5.7964 5.7964 5.8320 5.8320 6.4458 6.4458 6.8833 6.8833 7.2527 7.2527 7.5243 7.5243 7.9043 7.9043 8.1565 8.1565 8.3746 8.3746 9.2825 9.2825 11.9174 11.9174 13.5802 13.5802 13.7610 13.7610 15.4857 15.4857 k = 0.4394 0.3936-0.0000 ( 2546 PWs) bands (ev): -16.7742 -16.7742 -3.4705 -3.4705 -1.6347 -1.6347 -1.3390 -1.3390 5.1857 5.1857 5.3793 5.3793 5.7975 5.7975 5.8391 5.8391 6.4304 6.4304 6.8977 6.8977 7.2453 7.2453 7.5155 7.5155 7.9487 7.9487 8.1715 8.1715 8.3987 8.3987 9.2723 9.2723 11.7613 11.7613 13.6418 13.6418 13.7994 13.7994 15.4738 15.4738 k = 0.4318 0.4068-0.0000 ( 2546 PWs) bands (ev): -16.7741 -16.7741 -3.4709 -3.4709 -1.6348 -1.6348 -1.3413 -1.3413 5.1843 5.1843 5.3715 5.3715 5.7992 5.7992 5.8469 5.8469 6.4147 6.4147 6.9123 6.9123 7.2376 7.2376 7.5050 7.5050 7.9940 7.9940 8.1923 8.1923 8.4252 8.4252 9.2609 9.2609 11.6039 11.6039 13.6969 13.6969 13.8425 13.8425 15.4603 15.4603 k = 0.4242 0.4199-0.0000 ( 2546 PWs) bands (ev): -16.7740 -16.7740 -3.4712 -3.4712 -1.6349 -1.6349 -1.3437 -1.3437 5.1823 5.1823 5.3639 5.3639 5.8013 5.8013 5.8555 5.8555 6.3990 6.3990 6.9269 6.9269 7.2301 7.2301 7.4932 7.4932 8.0365 8.0365 8.2215 8.2215 8.4543 8.4543 9.2484 9.2484 11.4459 11.4459 13.7466 13.7466 13.8895 13.8895 15.4446 15.4446 k = 0.4167 0.4330-0.0000 ( 2542 PWs) bands (ev): -16.7739 -16.7739 -3.4716 -3.4716 -1.6351 -1.6351 -1.3462 -1.3462 5.1798 5.1798 5.3566 5.3566 5.8039 5.8039 5.8646 5.8646 6.3835 6.3835 6.9413 6.9413 7.2226 7.2226 7.4803 7.4803 8.0727 8.0727 8.2613 8.2613 8.4861 8.4861 9.2349 9.2349 11.2882 11.2882 13.7921 13.7921 13.9396 13.9396 15.4257 15.4258 k = 0.4091 0.4461-0.0000 ( 2534 PWs) bands (ev): -16.7737 -16.7737 -3.4720 -3.4720 -1.6353 -1.6353 -1.3486 -1.3486 5.1766 5.1766 5.3499 5.3499 5.8069 5.8069 5.8742 5.8742 6.3684 6.3684 6.9555 6.9555 7.2155 7.2155 7.4667 7.4667 8.1010 8.1010 8.3117 8.3117 8.5210 8.5210 9.2205 9.2205 11.1316 11.1316 13.8342 13.8342 13.9923 13.9923 15.4012 15.4012 k = 0.4015 0.4593-0.0000 ( 2526 PWs) bands (ev): -16.7736 -16.7736 -3.4724 -3.4724 -1.6356 -1.6356 -1.3509 -1.3509 5.1729 5.1729 5.3440 5.3440 5.8101 5.8101 5.8840 5.8840 6.3539 6.3539 6.9693 6.9693 7.2087 7.2087 7.4525 7.4525 8.1228 8.1228 8.3696 8.3696 8.5595 8.5595 9.2054 9.2054 10.9772 10.9772 13.8731 13.8731 14.0473 14.0473 15.3650 15.3650 k = 0.3939 0.4724-0.0000 ( 2530 PWs) bands (ev): -16.7735 -16.7735 -3.4728 -3.4728 -1.6359 -1.6359 -1.3532 -1.3532 5.1688 5.1688 5.3389 5.3389 5.8134 5.8134 5.8939 5.8939 6.3403 6.3403 6.9826 6.9826 7.2025 7.2025 7.4382 7.4382 8.1398 8.1398 8.4307 8.4307 8.6027 8.6027 9.1899 9.1899 10.8259 10.8259 13.9090 13.9090 14.1049 14.1049 15.3106 15.3106 k = 0.3864 0.4855-0.0000 ( 2526 PWs) bands (ev): -16.7734 -16.7734 -3.4732 -3.4732 -1.6362 -1.6362 -1.3552 -1.3552 5.1643 5.1643 5.3346 5.3346 5.8168 5.8168 5.9036 5.9036 6.3277 6.3277 6.9952 6.9952 7.1969 7.1969 7.4241 7.4241 8.1536 8.1536 8.4907 8.4907 8.6512 8.6512 9.1744 9.1744 10.6792 10.6792 13.9415 13.9415 14.1652 14.1652 15.2399 15.2399 k = 0.3788 0.4986-0.0000 ( 2522 PWs) bands (ev): -16.7732 -16.7732 -3.4736 -3.4736 -1.6366 -1.6366 -1.3571 -1.3571 5.1599 5.1599 5.3312 5.3312 5.8201 5.8201 5.9128 5.9128 6.3164 6.3164 7.0069 7.0069 7.1922 7.1922 7.4104 7.4104 8.1649 8.1649 8.5465 8.5465 8.7049 8.7049 9.1596 9.1596 10.5387 10.5387 13.9704 13.9704 14.2282 14.2282 15.1610 15.1610 k = 0.3712 0.5117-0.0000 ( 2518 PWs) bands (ev): -16.7731 -16.7731 -3.4739 -3.4739 -1.6370 -1.6370 -1.3587 -1.3587 5.1555 5.1555 5.3285 5.3285 5.8232 5.8232 5.9212 5.9212 6.3066 6.3066 7.0175 7.0175 7.1883 7.1883 7.3976 7.3976 8.1744 8.1744 8.5966 8.5966 8.7617 8.7617 9.1463 9.1463 10.4068 10.4068 13.9954 13.9955 14.2938 14.2938 15.0790 15.0790 k = 0.3636 0.5249-0.0000 ( 2518 PWs) bands (ev): -16.7731 -16.7731 -3.4742 -3.4742 -1.6373 -1.6373 -1.3601 -1.3601 5.1515 5.1515 5.3265 5.3265 5.8260 5.8260 5.9286 5.9286 6.2986 6.2986 7.0266 7.0266 7.1855 7.1855 7.3861 7.3861 8.1821 8.1821 8.6406 8.6406 8.8168 8.8168 9.1359 9.1359 10.2868 10.2868 14.0165 14.0165 14.3617 14.3617 14.9965 14.9965 k = 0.3561 0.5380-0.0000 ( 2516 PWs) bands (ev): -16.7730 -16.7730 -3.4745 -3.4745 -1.6377 -1.6377 -1.3611 -1.3611 5.1481 5.1481 5.3251 5.3251 5.8283 5.8283 5.9346 5.9346 6.2923 6.2923 7.0340 7.0340 7.1836 7.1836 7.3763 7.3763 8.1881 8.1881 8.6786 8.6786 8.8643 8.8643 9.1295 9.1295 10.1831 10.1831 14.0333 14.0333 14.4315 14.4315 14.9149 14.9149 k = 0.3485 0.5511-0.0000 ( 2518 PWs) bands (ev): -16.7729 -16.7729 -3.4747 -3.4747 -1.6379 -1.6379 -1.3619 -1.3619 5.1455 5.1455 5.3242 5.3242 5.8301 5.8301 5.9390 5.9390 6.2879 6.2879 7.0394 7.0394 7.1827 7.1827 7.3687 7.3687 8.1926 8.1926 8.7093 8.7093 8.8994 8.8994 9.1273 9.1273 10.1019 10.1019 14.0455 14.0455 14.5020 14.5020 14.8360 14.8360 k = 0.3409 0.5642-0.0000 ( 2524 PWs) bands (ev): -16.7729 -16.7729 -3.4748 -3.4748 -1.6381 -1.6381 -1.3624 -1.3624 5.1438 5.1438 5.3237 5.3237 5.8313 5.8313 5.9417 5.9417 6.2854 6.2854 7.0426 7.0426 7.1824 7.1824 7.3638 7.3638 8.1953 8.1953 8.7302 8.7302 8.9203 8.9203 9.1269 9.1269 10.0500 10.0500 14.0530 14.0530 14.5690 14.5690 14.7638 14.7638 k = 0.3333 0.5774-0.0000 ( 2526 PWs) bands (ev): -16.7729 -16.7729 -3.4749 -3.4749 -1.6382 -1.6382 -1.3625 -1.3625 5.1433 5.1433 5.3235 5.3235 5.8317 5.8317 5.9426 5.9426 6.2846 6.2846 7.0437 7.0437 7.1824 7.1824 7.3621 7.3621 8.1963 8.1963 8.7378 8.7378 8.9275 8.9275 9.1261 9.1261 10.0322 10.0322 14.0556 14.0556 14.6075 14.6075 14.7236 14.7236 k = 0.3333 0.5774-0.0000 ( 2526 PWs) bands (ev): -16.7729 -16.7729 -3.4749 -3.4749 -1.6382 -1.6382 -1.3625 -1.3625 5.1433 5.1433 5.3235 5.3235 5.8317 5.8317 5.9426 5.9426 6.2846 6.2846 7.0437 7.0437 7.1824 7.1824 7.3621 7.3621 8.1963 8.1963 8.7378 8.7378 8.9275 8.9275 9.1261 9.1261 10.0322 10.0322 14.0556 14.0556 14.6075 14.6075 14.7236 14.7236 k = 0.3258 0.5642-0.0000 ( 2526 PWs) bands (ev): -16.7729 -16.7729 -3.4748 -3.4748 -1.6381 -1.6381 -1.3624 -1.3624 5.1439 5.1439 5.3236 5.3236 5.8313 5.8313 5.9417 5.9417 6.2853 6.2853 7.0427 7.0427 7.1823 7.1823 7.3639 7.3639 8.1952 8.1952 8.7296 8.7296 8.9191 8.9191 9.1296 9.1296 10.0491 10.0491 14.0530 14.0530 14.5692 14.5692 14.7635 14.7635 k = 0.3182 0.5511-0.0000 ( 2522 PWs) bands (ev): -16.7729 -16.7729 -3.4747 -3.4747 -1.6378 -1.6378 -1.3619 -1.3619 5.1458 5.1458 5.3240 5.3240 5.8299 5.8299 5.9393 5.9393 6.2871 6.2871 7.0397 7.0397 7.1820 7.1820 7.3691 7.3691 8.1919 8.1919 8.7049 8.7049 8.8932 8.8932 9.1449 9.1449 10.0958 10.0958 14.0452 14.0452 14.5032 14.5032 14.8345 14.8345 k = 0.3106 0.5380-0.0000 ( 2511 PWs) bands (ev): -16.7730 -16.7730 -3.4744 -3.4744 -1.6373 -1.6373 -1.3612 -1.3612 5.1490 5.1490 5.3245 5.3245 5.8274 5.8274 5.9355 5.9355 6.2896 6.2896 7.0348 7.0348 7.1813 7.1813 7.3778 7.3778 8.1856 8.1856 8.6645 8.6645 8.8551 8.8551 9.1739 9.1739 10.1653 10.1653 14.0323 14.0323 14.4342 14.4342 14.9113 14.9113 k = 0.3030 0.5249-0.0000 ( 2519 PWs) bands (ev): -16.7731 -16.7731 -3.4739 -3.4739 -1.6366 -1.6366 -1.3602 -1.3602 5.1537 5.1537 5.3252 5.3252 5.8237 5.8237 5.9306 5.9306 6.2924 6.2924 7.0282 7.0282 7.1806 7.1806 7.3893 7.3893 8.1757 8.1757 8.6108 8.6108 8.8130 8.8130 9.2131 9.2131 10.2510 10.2510 14.0143 14.0143 14.3662 14.3662 14.9897 14.9897 k = 0.2955 0.5117-0.0000 ( 2521 PWs) bands (ev): -16.7732 -16.7732 -3.4734 -3.4734 -1.6355 -1.6355 -1.3590 -1.3590 5.1597 5.1597 5.3258 5.3258 5.8187 5.8187 5.9250 5.9250 6.2949 6.2949 7.0200 7.0200 7.1800 7.1800 7.4033 7.4033 8.1609 8.1609 8.5493 8.5493 8.7713 8.7713 9.2593 9.2593 10.3479 10.3479 13.9916 13.9916 14.3004 14.3004 15.0684 15.0684 k = 0.2879 0.4986-0.0000 ( 2531 PWs) bands (ev): -16.7734 -16.7734 -3.4726 -3.4726 -1.6342 -1.6342 -1.3575 -1.3575 5.1672 5.1672 5.3265 5.3265 5.8122 5.8122 5.9189 5.9189 6.2967 6.2967 7.0101 7.0101 7.1799 7.1799 7.4191 7.4191 8.1395 8.1395 8.4866 8.4866 8.7309 8.7309 9.3104 9.3104 10.4524 10.4524 13.9645 13.9645 14.2371 14.2371 15.1463 15.1463 k = 0.2803 0.4855-0.0000 ( 2537 PWs) bands (ev): -16.7736 -16.7736 -3.4717 -3.4717 -1.6324 -1.6324 -1.3559 -1.3559 5.1760 5.1760 5.3269 5.3269 5.8042 5.8042 5.9126 5.9126 6.2974 6.2974 6.9988 6.9988 7.1805 7.1805 7.4364 7.4364 8.1097 8.1097 8.4291 8.4291 8.6913 8.6913 9.3652 9.3652 10.5619 10.5619 13.9334 13.9334 14.1766 14.1766 15.2226 15.2226 k = 0.2727 0.4724-0.0000 ( 2535 PWs) bands (ev): -16.7738 -16.7738 -3.4706 -3.4706 -1.6303 -1.6303 -1.3541 -1.3541 5.1861 5.1861 5.3271 5.3271 5.7946 5.7946 5.9064 5.9064 6.2966 6.2966 6.9861 6.9861 7.1819 7.1819 7.4546 7.4546 8.0705 8.0705 8.3810 8.3810 8.6519 8.6519 9.4229 9.4229 10.6746 10.6746 13.8990 13.8990 14.1190 14.1190 15.2965 15.2965 k = 0.2652 0.4593-0.0000 ( 2535 PWs) bands (ev): -16.7741 -16.7741 -3.4693 -3.4693 -1.6278 -1.6278 -1.3521 -1.3521 5.1973 5.1973 5.3269 5.3269 5.7835 5.7835 5.9005 5.9005 6.2938 6.2938 6.9721 6.9721 7.1843 7.1843 7.4733 7.4733 8.0231 8.0231 8.3435 8.3435 8.6124 8.6124 9.4830 9.4830 10.7890 10.7890 13.8618 13.8618 14.0644 14.0644 15.3670 15.3670 k = 0.2576 0.4461-0.0000 ( 2531 PWs) bands (ev): -16.7744 -16.7744 -3.4678 -3.4678 -1.6249 -1.6249 -1.3500 -1.3500 5.2094 5.2094 5.3261 5.3261 5.7711 5.7711 5.8949 5.8949 6.2889 6.2889 6.9569 6.9569 7.1877 7.1877 7.4922 7.4922 7.9707 7.9707 8.3150 8.3150 8.5727 8.5727 9.5453 9.5453 10.9039 10.9039 13.8223 13.8223 14.0127 14.0127 15.4331 15.4331 k = 0.2500 0.4330-0.0000 ( 2539 PWs) bands (ev): -16.7747 -16.7747 -3.4661 -3.4661 -1.6215 -1.6215 -1.3478 -1.3478 5.2220 5.2220 5.3248 5.3248 5.7575 5.7575 5.8898 5.8898 6.2816 6.2816 6.9409 6.9409 7.1922 7.1922 7.5107 7.5107 7.9170 7.9170 8.2929 8.2929 8.5329 8.5329 9.6096 9.6096 11.0183 11.0183 13.7812 13.7812 13.9643 13.9643 15.4936 15.4936 k = 0.2424 0.4199-0.0000 ( 2539 PWs) bands (ev): -16.7751 -16.7751 -3.4643 -3.4643 -1.6176 -1.6176 -1.3456 -1.3456 5.2341 5.2341 5.3233 5.3233 5.7432 5.7432 5.8851 5.8851 6.2717 6.2717 6.9243 6.9243 7.1978 7.1978 7.5287 7.5287 7.8650 7.8650 8.2748 8.2748 8.4929 8.4929 9.6757 9.6757 11.1314 11.1314 13.7387 13.7387 13.9192 13.9192 15.5479 15.5479 k = 0.2348 0.4068-0.0000 ( 2543 PWs) bands (ev): -16.7755 -16.7755 -3.4622 -3.4622 -1.6133 -1.6133 -1.3433 -1.3433 5.2440 5.2440 5.3226 5.3226 5.7288 5.7288 5.8808 5.8808 6.2592 6.2592 6.9075 6.9075 7.2044 7.2044 7.5455 7.5455 7.8169 7.8169 8.2589 8.2589 8.4531 8.4531 9.7435 9.7435 11.2422 11.2422 13.6951 13.6951 13.8780 13.8780 15.5959 15.5959 k = 0.2273 0.3936-0.0000 ( 2541 PWs) bands (ev): -16.7759 -16.7759 -3.4599 -3.4599 -1.6085 -1.6085 -1.3409 -1.3409 5.2483 5.2483 5.3253 5.3253 5.7149 5.7149 5.8770 5.8770 6.2442 6.2442 6.8910 6.8910 7.2122 7.2122 7.5608 7.5608 7.7737 7.7737 8.2441 8.2441 8.4139 8.4139 9.8129 9.8129 11.3499 11.3499 13.6505 13.6505 13.8409 13.8409 15.6392 15.6392 k = 0.2197 0.3805-0.0000 ( 2537 PWs) bands (ev): -16.7764 -16.7764 -3.4575 -3.4575 -1.6032 -1.6032 -1.3385 -1.3385 5.2438 5.2438 5.3339 5.3339 5.7022 5.7022 5.8736 5.8736 6.2269 6.2269 6.8751 6.8751 7.2210 7.2210 7.5737 7.5737 7.7365 7.7365 8.2291 8.2291 8.3758 8.3758 9.8840 9.8840 11.4539 11.4539 13.6052 13.6052 13.8086 13.8086 15.6797 15.6797 k = 0.2121 0.3674-0.0000 ( 2545 PWs) bands (ev): -16.7768 -16.7768 -3.4549 -3.4549 -1.5975 -1.5975 -1.3361 -1.3361 5.2299 5.2299 5.3481 5.3481 5.6914 5.6914 5.8706 5.8706 6.2076 6.2076 6.8604 6.8604 7.2309 7.2309 7.5833 7.5833 7.7059 7.7059 8.2127 8.2127 8.3400 8.3400 9.9566 9.9566 11.5532 11.5532 13.5594 13.5594 13.7814 13.7814 15.7198 15.7198 k = 0.2045 0.3543-0.0000 ( 2549 PWs) bands (ev): -16.7774 -16.7774 -3.4521 -3.4521 -1.5913 -1.5913 -1.3337 -1.3337 5.2078 5.2078 5.3662 5.3662 5.6832 5.6832 5.8680 5.8680 6.1866 6.1866 6.8471 6.8471 7.2418 7.2418 7.5880 7.5880 7.6831 7.6831 8.1932 8.1932 8.3078 8.3078 10.0307 10.0307 11.6472 11.6472 13.5132 13.5132 13.7595 13.7595 15.7610 15.7610 k = 0.1970 0.3412-0.0000 ( 2545 PWs) bands (ev): -16.7779 -16.7779 -3.4491 -3.4491 -1.5847 -1.5847 -1.3314 -1.3314 5.1787 5.1787 5.3867 5.3867 5.6780 5.6780 5.8657 5.8657 6.1645 6.1645 6.8356 6.8356 7.2536 7.2536 7.5859 7.5859 7.6691 7.6691 8.1690 8.1690 8.2809 8.2809 10.1063 10.1063 11.7351 11.7351 13.4672 13.4672 13.7433 13.7433 15.8048 15.8048 k = 0.1894 0.3280-0.0000 ( 2553 PWs) bands (ev): -16.7784 -16.7784 -3.4460 -3.4460 -1.5777 -1.5777 -1.3290 -1.3290 5.1433 5.1433 5.4087 5.4087 5.6760 5.6760 5.8639 5.8639 6.1415 6.1415 6.8259 6.8259 7.2664 7.2664 7.5775 7.5775 7.6629 7.6629 8.1396 8.1396 8.2599 8.2599 10.1833 10.1833 11.8164 11.8164 13.4218 13.4218 13.7327 13.7327 15.8525 15.8525 k = 0.1818 0.3149-0.0000 ( 2561 PWs) bands (ev): -16.7790 -16.7790 -3.4428 -3.4428 -1.5703 -1.5703 -1.3267 -1.3267 5.1025 5.1025 5.4318 5.4318 5.6771 5.6771 5.8624 5.8624 6.1183 6.1183 6.8182 6.8182 7.2799 7.2799 7.5655 7.5655 7.6610 7.6610 8.1060 8.1060 8.2438 8.2438 10.2617 10.2617 11.8902 11.8902 13.3774 13.3774 13.7280 13.7280 15.9049 15.9049 k = 0.1742 0.3018-0.0000 ( 2561 PWs) bands (ev): -16.7796 -16.7796 -3.4395 -3.4395 -1.5625 -1.5625 -1.3245 -1.3245 5.0570 5.0570 5.4555 5.4555 5.6812 5.6812 5.8612 5.8612 6.0950 6.0950 6.8124 6.8124 7.2942 7.2942 7.5524 7.5524 7.6604 7.6604 8.0696 8.0696 8.2312 8.2312 10.3415 10.3415 11.9563 11.9563 13.3344 13.3344 13.7291 13.7291 15.9626 15.9626 k = 0.1667 0.2887-0.0000 ( 2555 PWs) bands (ev): -16.7802 -16.7802 -3.4361 -3.4361 -1.5544 -1.5544 -1.3223 -1.3223 5.0079 5.0079 5.4796 5.4796 5.6881 5.6881 5.8604 5.8604 6.0719 6.0719 6.8087 6.8087 7.3090 7.3090 7.5395 7.5395 7.6591 7.6591 8.0319 8.0319 8.2209 8.2209 10.4227 10.4227 12.0142 12.0142 13.2933 13.2933 13.7361 13.7361 16.0246 16.0247 k = 0.1591 0.2756-0.0000 ( 2559 PWs) bands (ev): -16.7808 -16.7808 -3.4326 -3.4326 -1.5461 -1.5461 -1.3201 -1.3201 4.9558 4.9558 5.5037 5.5037 5.6975 5.6975 5.8599 5.8599 6.0493 6.0493 6.8068 6.8068 7.3243 7.3243 7.5273 7.5273 7.6565 7.6565 7.9938 7.9938 8.2119 8.2119 10.5052 10.5052 12.0637 12.0637 13.2544 13.2544 13.7490 13.7490 16.0723 16.0723 k = 0.1515 0.2624-0.0000 ( 2555 PWs) bands (ev): -16.7814 -16.7814 -3.4291 -3.4291 -1.5375 -1.5375 -1.3180 -1.3180 4.9016 4.9016 5.5278 5.5278 5.7092 5.7092 5.8597 5.8597 6.0273 6.0273 6.8068 6.8068 7.3398 7.3398 7.5157 7.5157 7.6522 7.6522 7.9559 7.9559 8.2038 8.2038 10.5889 10.5889 12.1048 12.1048 13.2181 13.2181 13.7678 13.7678 16.0946 16.0946 k = 0.1439 0.2493-0.0000 ( 2553 PWs) bands (ev): -16.7820 -16.7820 -3.4255 -3.4255 -1.5288 -1.5288 -1.3159 -1.3159 4.8462 4.8462 5.5514 5.5514 5.7230 5.7230 5.8598 5.8598 6.0060 6.0060 6.8086 6.8086 7.3553 7.3553 7.5048 7.5048 7.6460 7.6460 7.9187 7.9187 8.1962 8.1962 10.6738 10.6738 12.1376 12.1376 13.1845 13.1845 13.7926 13.7926 16.1094 16.1094 k = 0.1364 0.2362-0.0000 ( 2557 PWs) bands (ev): -16.7827 -16.7827 -3.4220 -3.4220 -1.5199 -1.5199 -1.3139 -1.3139 4.7901 4.7901 5.5745 5.5745 5.7386 5.7386 5.8602 5.8602 5.9856 5.9856 6.8121 6.8121 7.3703 7.3703 7.4945 7.4945 7.6380 7.6380 7.8826 7.8826 8.1889 8.1889 10.7599 10.7599 12.1626 12.1626 13.1537 13.1537 13.8231 13.8231 16.1181 16.1181 k = 0.1288 0.2231-0.0000 ( 2549 PWs) bands (ev): -16.7833 -16.7833 -3.4185 -3.4185 -1.5110 -1.5110 -1.3119 -1.3119 4.7341 4.7341 5.5968 5.5968 5.7557 5.7557 5.8608 5.8608 5.9660 5.9660 6.8171 6.8171 7.3842 7.3842 7.4852 7.4852 7.6284 7.6284 7.8479 7.8479 8.1817 8.1817 10.8469 10.8469 12.1803 12.1803 13.1258 13.1258 13.8595 13.8595 16.1080 16.1080 k = 0.1212 0.2099-0.0000 ( 2549 PWs) bands (ev): -16.7839 -16.7839 -3.4150 -3.4150 -1.5021 -1.5021 -1.3100 -1.3100 4.6788 4.6788 5.6182 5.6182 5.7742 5.7742 5.8616 5.8616 5.9473 5.9473 6.8237 6.8237 7.3959 7.3959 7.4775 7.4775 7.6176 7.6176 7.8148 7.8148 8.1744 8.1744 10.9349 10.9349 12.1915 12.1915 13.1005 13.1005 13.9014 13.9014 15.9948 15.9948 k = 0.1136 0.1968-0.0000 ( 2553 PWs) bands (ev): -16.7844 -16.7844 -3.4116 -3.4116 -1.4934 -1.4934 -1.3081 -1.3081 4.6245 4.6245 5.6386 5.6386 5.7937 5.7937 5.8627 5.8627 5.9295 5.9295 6.8318 6.8318 7.4033 7.4033 7.4725 7.4725 7.6062 7.6062 7.7837 7.7837 8.1670 8.1670 11.0236 11.0236 12.1970 12.1970 13.0777 13.0777 13.9488 13.9488 15.8353 15.8353 k = 0.1061 0.1837-0.0000 ( 2543 PWs) bands (ev): -16.7850 -16.7850 -3.4083 -3.4083 -1.4848 -1.4848 -1.3062 -1.3062 4.5719 4.5719 5.6581 5.6581 5.8138 5.8138 5.8641 5.8641 5.9127 5.9127 6.8412 6.8412 7.4043 7.4043 7.4717 7.4717 7.5950 7.5950 7.7545 7.7545 8.1595 8.1595 11.1128 11.1128 12.1979 12.1979 13.0572 13.0572 14.0014 14.0014 15.6718 15.6718 k = 0.0985 0.1706-0.0000 ( 2545 PWs) bands (ev): -16.7856 -16.7856 -3.4052 -3.4052 -1.4764 -1.4764 -1.3044 -1.3044 4.5213 4.5213 5.6765 5.6765 5.8337 5.8337 5.8662 5.8662 5.8969 5.8969 6.8518 6.8518 7.3985 7.3985 7.4744 7.4744 7.5854 7.5854 7.7274 7.7274 8.1517 8.1517 11.2022 11.2022 12.1951 12.1951 13.0387 13.0387 14.0590 14.0590 15.5094 15.5094 k = 0.0909 0.1575-0.0000 ( 2545 PWs) bands (ev): -16.7861 -16.7861 -3.4021 -3.4021 -1.4683 -1.4683 -1.3026 -1.3026 4.4731 4.4731 5.6939 5.6939 5.8514 5.8514 5.8704 5.8704 5.8823 5.8823 6.8636 6.8636 7.3876 7.3876 7.4776 7.4776 7.5788 7.5788 7.7022 7.7022 8.1438 8.1438 11.2914 11.2914 12.1897 12.1897 13.0221 13.0221 14.1212 14.1212 15.3501 15.3501 k = 0.0833 0.1443-0.0000 ( 2545 PWs) bands (ev): -16.7866 -16.7866 -3.3993 -3.3993 -1.4607 -1.4607 -1.3009 -1.3009 4.4276 4.4276 5.7103 5.7103 5.8605 5.8605 5.8688 5.8688 5.8830 5.8830 6.8764 6.8764 7.3733 7.3733 7.4784 7.4784 7.5768 7.5768 7.6789 7.6789 8.1358 8.1358 11.3799 11.3799 12.1827 12.1827 13.0070 13.0070 14.1877 14.1877 15.1951 15.1951 k = 0.0758 0.1312-0.0000 ( 2549 PWs) bands (ev): -16.7870 -16.7870 -3.3966 -3.3966 -1.4535 -1.4535 -1.2992 -1.2992 4.3851 4.3851 5.7256 5.7256 5.8546 5.8546 5.8654 5.8654 5.9009 5.9009 6.8901 6.8901 7.3566 7.3566 7.4758 7.4758 7.5795 7.5795 7.6574 7.6574 8.1278 8.1278 11.4670 11.4670 12.1750 12.1750 12.9933 12.9933 14.2579 14.2579 15.0453 15.0453 k = 0.0682 0.1181-0.0000 ( 2547 PWs) bands (ev): -16.7875 -16.7875 -3.3941 -3.3941 -1.4468 -1.4468 -1.2976 -1.2976 4.3459 4.3459 5.7398 5.7398 5.8433 5.8433 5.8668 5.8668 5.9195 5.9195 6.9044 6.9044 7.3384 7.3384 7.4707 7.4707 7.5858 7.5858 7.6378 7.6378 8.1198 8.1198 11.5518 11.5518 12.1676 12.1676 12.9810 12.9810 14.3312 14.3312 14.9017 14.9017 k = 0.0606 0.1050-0.0000 ( 2551 PWs) bands (ev): -16.7879 -16.7879 -3.3918 -3.3918 -1.4407 -1.4407 -1.2960 -1.2960 4.3102 4.3102 5.7529 5.7529 5.8329 5.8329 5.8679 5.8679 5.9373 5.9373 6.9193 6.9193 7.3191 7.3191 7.4643 7.4643 7.5939 7.5939 7.6202 7.6202 8.1121 8.1121 11.6330 11.6330 12.1617 12.1617 12.9699 12.9699 14.4068 14.4068 14.7655 14.7655 k = 0.0530 0.0919-0.0000 ( 2563 PWs) bands (ev): -16.7882 -16.7882 -3.3898 -3.3898 -1.4352 -1.4352 -1.2945 -1.2945 4.2782 4.2782 5.7649 5.7649 5.8236 5.8236 5.8689 5.8689 5.9539 5.9539 6.9345 6.9345 7.2995 7.2995 7.4575 7.4575 7.5977 7.5977 7.6093 7.6093 8.1046 8.1046 11.7088 11.7088 12.1582 12.1582 12.9600 12.9600 14.4836 14.4836 14.6379 14.6379 k = 0.0455 0.0787-0.0000 ( 2561 PWs) bands (ev): -16.7885 -16.7885 -3.3880 -3.3880 -1.4303 -1.4303 -1.2932 -1.2932 4.2501 4.2501 5.7755 5.7755 5.8155 5.8155 5.8696 5.8696 5.9688 5.9688 6.9497 6.9497 7.2801 7.2801 7.4511 7.4511 7.5864 7.5864 7.6153 7.6153 8.0977 8.0977 11.7771 11.7771 12.1585 12.1585 12.9514 12.9514 14.5201 14.5201 14.5604 14.5604 k = 0.0379 0.0656-0.0000 ( 2565 PWs) bands (ev): -16.7888 -16.7888 -3.3864 -3.3864 -1.4262 -1.4262 -1.2920 -1.2920 4.2261 4.2261 5.7849 5.7849 5.8085 5.8085 5.8701 5.8701 5.9819 5.9819 6.9646 6.9646 7.2615 7.2615 7.4454 7.4454 7.5739 7.5739 7.6237 7.6237 8.0914 8.0914 11.8352 11.8352 12.1639 12.1639 12.9441 12.9441 14.4146 14.4146 14.6348 14.6348 k = 0.0303 0.0525-0.0000 ( 2569 PWs) bands (ev): -16.7890 -16.7890 -3.3851 -3.3851 -1.4228 -1.4228 -1.2910 -1.2910 4.2063 4.2063 5.7927 5.7927 5.8029 5.8029 5.8704 5.8704 5.9929 5.9929 6.9785 6.9785 7.2444 7.2444 7.4405 7.4405 7.5632 7.5632 7.6312 7.6312 8.0860 8.0860 11.8809 11.8809 12.1748 12.1748 12.9380 12.9380 14.3231 14.3231 14.7046 14.7046 k = 0.0227 0.0394-0.0000 ( 2577 PWs) bands (ev): -16.7892 -16.7892 -3.3841 -3.3841 -1.4202 -1.4202 -1.2901 -1.2901 4.1908 4.1908 5.7976 5.7976 5.7997 5.7997 5.8705 5.8705 6.0017 6.0017 6.9909 6.9909 7.2294 7.2294 7.4367 7.4367 7.5546 7.5546 7.6375 7.6375 8.0815 8.0815 11.9133 11.9133 12.1899 12.1899 12.9332 12.9332 14.2480 14.2480 14.7663 14.7663 k = 0.0152 0.0262-0.0000 ( 2573 PWs) bands (ev): -16.7893 -16.7893 -3.3834 -3.3834 -1.4183 -1.4183 -1.2895 -1.2895 4.1796 4.1796 5.7950 5.7950 5.8038 5.8038 5.8706 5.8706 6.0080 6.0080 7.0009 7.0009 7.2176 7.2176 7.4339 7.4339 7.5483 7.5483 7.6422 7.6422 8.0783 8.0783 11.9337 11.9337 12.2058 12.2058 12.9298 12.9298 14.1920 14.1920 14.8156 14.8156 k = 0.0076 0.0131-0.0000 ( 2573 PWs) bands (ev): -16.7894 -16.7894 -3.3830 -3.3830 -1.4171 -1.4171 -1.2891 -1.2891 4.1729 4.1729 5.7931 5.7931 5.8066 5.8066 5.8706 5.8706 6.0119 6.0119 7.0075 7.0075 7.2099 7.2099 7.4322 7.4322 7.5445 7.5445 7.6450 7.6450 8.0762 8.0762 11.9446 11.9446 12.2177 12.2177 12.9277 12.9277 14.1572 14.1572 14.8479 14.8479 k = 0.0000 0.0000 0.0000 ( 2573 PWs) bands (ev): -16.7894 -16.7894 -3.3828 -3.3828 -1.4167 -1.4167 -1.2890 -1.2890 4.1706 4.1706 5.7925 5.7925 5.8075 5.8075 5.8706 5.8706 6.0131 6.0131 7.0098 7.0098 7.2072 7.2072 7.4317 7.4317 7.5432 7.5432 7.6460 7.6460 8.0756 8.0756 11.9479 11.9479 12.2222 12.2222 12.9270 12.9270 14.1455 14.1455 14.8591 14.8591 k = 0.0000 0.0000 0.0000 ( 2573 PWs) bands (ev): -16.7894 -16.7894 -3.3828 -3.3828 -1.4167 -1.4167 -1.2890 -1.2890 4.1706 4.1706 5.7925 5.7925 5.8075 5.8075 5.8706 5.8706 6.0131 6.0131 7.0098 7.0098 7.2072 7.2072 7.4317 7.4317 7.5432 7.5432 7.6460 7.6460 8.0756 8.0756 11.9479 11.9479 12.2222 12.2222 12.9270 12.9270 14.1455 14.1455 14.8591 14.8591 k = 0.0000 0.0000 0.0150 ( 2573 PWs) bands (ev): -16.7893 -16.7893 -3.3830 -3.3830 -1.4166 -1.4166 -1.2900 -1.2900 4.1726 4.1726 5.7935 5.7935 5.8075 5.8075 5.8702 5.8702 6.0127 6.0127 7.0099 7.0099 7.2063 7.2063 7.4300 7.4300 7.5445 7.5445 7.6466 7.6466 8.0760 8.0760 11.9502 11.9502 12.2247 12.2247 12.9276 12.9276 14.1461 14.1461 14.8499 14.8499 k = 0.0000 0.0000 0.0299 ( 2579 PWs) bands (ev): -16.7891 -16.7891 -3.3837 -3.3837 -1.4162 -1.4162 -1.2930 -1.2930 4.1784 4.1784 5.7965 5.7965 5.8074 5.8074 5.8692 5.8692 6.0112 6.0112 7.0103 7.0103 7.2035 7.2035 7.4252 7.4252 7.5482 7.5482 7.6484 7.6484 8.0774 8.0774 11.9571 11.9571 12.2325 12.2325 12.9293 12.9293 14.1481 14.1481 14.8227 14.8227 k = 0.0000 0.0000 0.0449 ( 2584 PWs) bands (ev): -16.7888 -16.7888 -3.3847 -3.3847 -1.4155 -1.4155 -1.2980 -1.2980 4.1880 4.1880 5.8016 5.8016 5.8073 5.8073 5.8674 5.8674 6.0087 6.0087 7.0110 7.0110 7.1989 7.1989 7.4178 7.4178 7.5538 7.5538 7.6514 7.6514 8.0797 8.0797 11.9686 11.9686 12.2453 12.2453 12.9315 12.9315 14.1515 14.1515 14.7794 14.7794 k = 0.0000 0.0000 0.0598 ( 2584 PWs) bands (ev): -16.7883 -16.7883 -3.3862 -3.3862 -1.4146 -1.4146 -1.3050 -1.3050 4.2014 4.2014 5.8071 5.8071 5.8088 5.8088 5.8649 5.8649 6.0053 6.0053 7.0119 7.0119 7.1926 7.1926 7.4084 7.4084 7.5607 7.5607 7.6555 7.6555 8.0828 8.0828 11.9846 11.9846 12.2633 12.2633 12.9335 12.9335 14.1562 14.1562 14.7228 14.7228 k = 0.0000 0.0000 0.0748 ( 2566 PWs) bands (ev): -16.7877 -16.7877 -3.3881 -3.3881 -1.4134 -1.4134 -1.3137 -1.3137 4.2185 4.2185 5.8068 5.8068 5.8180 5.8180 5.8617 5.8617 6.0011 6.0011 7.0131 7.0131 7.1845 7.1845 7.3974 7.3974 7.5685 7.5685 7.6609 7.6609 8.0868 8.0868 12.0051 12.0051 12.2863 12.2863 12.9338 12.9338 14.1623 14.1623 14.6565 14.6565 k = 0.0000 0.0000 0.0897 ( 2578 PWs) bands (ev): -16.7869 -16.7869 -3.3904 -3.3904 -1.4119 -1.4119 -1.3242 -1.3242 4.2389 4.2389 5.8065 5.8065 5.8293 5.8293 5.8579 5.8579 5.9959 5.9959 7.0145 7.0145 7.1749 7.1749 7.3853 7.3853 7.5770 7.5770 7.6674 7.6674 8.0915 8.0915 12.0301 12.0301 12.3143 12.3143 12.9307 12.9307 14.1698 14.1698 14.5848 14.5848 k = 0.0000 0.0000 0.1047 ( 2566 PWs) bands (ev): -16.7860 -16.7860 -3.3932 -3.3932 -1.4102 -1.4102 -1.3364 -1.3364 4.2628 4.2628 5.8060 5.8060 5.8426 5.8426 5.8534 5.8534 5.9899 5.9899 7.0162 7.0162 7.1639 7.1639 7.3721 7.3721 7.5857 7.5857 7.6751 7.6751 8.0968 8.0968 12.0595 12.0595 12.3472 12.3472 12.9217 12.9217 14.1787 14.1787 14.5123 14.5123 k = 0.0000 0.0000 0.1196 ( 2566 PWs) bands (ev): -16.7850 -16.7850 -3.3963 -3.3963 -1.4083 -1.4083 -1.3499 -1.3499 4.2897 4.2897 5.8055 5.8055 5.8483 5.8483 5.8581 5.8581 5.9833 5.9833 7.0181 7.0181 7.1514 7.1514 7.3583 7.3583 7.5947 7.5947 7.6839 7.6839 8.1028 8.1028 12.0933 12.0933 12.3849 12.3849 12.9040 12.9040 14.1891 14.1891 14.4442 14.4442 k = 0.0000 0.0000 0.1346 ( 2566 PWs) bands (ev): -16.7839 -16.7839 -3.3999 -3.3999 -1.4062 -1.4062 -1.3649 -1.3649 4.3195 4.3195 5.8048 5.8048 5.8426 5.8426 5.8756 5.8756 5.9759 5.9759 7.0202 7.0202 7.1378 7.1378 7.3437 7.3437 7.6039 7.6039 7.6939 7.6939 8.1094 8.1094 12.1313 12.1313 12.4273 12.4273 12.8744 12.8744 14.2009 14.2009 14.3855 14.3855 k = 0.0000 0.0000 0.1495 ( 2554 PWs) bands (ev): -16.7827 -16.7827 -3.4038 -3.4038 -1.4038 -1.4038 -1.3809 -1.3809 4.3519 4.3519 5.8040 5.8040 5.8364 5.8364 5.8954 5.8954 5.9680 5.9680 7.0225 7.0225 7.1231 7.1231 7.3287 7.3287 7.6132 7.6132 7.7049 7.7049 8.1164 8.1164 12.1736 12.1736 12.4743 12.4743 12.8298 12.8298 14.2143 14.2143 14.3410 14.3410 k = 0.0000 0.0000 0.1645 ( 2554 PWs) bands (ev): -16.7814 -16.7814 -3.4082 -3.4082 -1.4013 -1.4013 -1.3980 -1.3980 4.3867 4.3867 5.8030 5.8030 5.8296 5.8296 5.9173 5.9173 5.9595 5.9595 7.0250 7.0250 7.1074 7.1074 7.3133 7.3133 7.6225 7.6225 7.7170 7.7170 8.1237 8.1237 12.2199 12.2199 12.5258 12.5258 12.7680 12.7680 14.2293 14.2293 14.3141 14.3141 k = 0.0000 0.0000 0.1794 ( 2554 PWs) bands (ev): -16.7800 -16.7800 -3.4129 -3.4129 -1.4160 -1.4160 -1.3985 -1.3985 4.4236 4.4236 5.8018 5.8018 5.8224 5.8224 5.9414 5.9414 5.9508 5.9508 7.0277 7.0277 7.0910 7.0910 7.2975 7.2975 7.6320 7.6320 7.7302 7.7302 8.1314 8.1314 12.2703 12.2703 12.5817 12.5817 12.6884 12.6884 14.2460 14.2460 14.3069 14.3069 k = 0.0000 0.0000 0.1944 ( 2554 PWs) bands (ev): -16.7785 -16.7785 -3.4180 -3.4180 -1.4345 -1.4345 -1.3957 -1.3957 4.4623 4.4623 5.8004 5.8004 5.8147 5.8147 5.9417 5.9417 5.9678 5.9678 7.0305 7.0305 7.0738 7.0738 7.2814 7.2814 7.6417 7.6417 7.7443 7.7443 8.1393 8.1393 12.3246 12.3246 12.5916 12.5916 12.6419 12.6419 14.2643 14.2643 14.3197 14.3197 k = 0.0000 0.0000 0.2093 ( 2548 PWs) bands (ev): -16.7769 -16.7769 -3.4234 -3.4234 -1.4536 -1.4536 -1.3926 -1.3926 4.5024 4.5024 5.7986 5.7986 5.8067 5.8067 5.9326 5.9326 5.9964 5.9964 7.0334 7.0334 7.0562 7.0562 7.2651 7.2651 7.6515 7.6515 7.7593 7.7593 8.1474 8.1474 12.3827 12.3827 12.4797 12.4797 12.7061 12.7061 14.2845 14.2845 14.3513 14.3513 k = 0.0000 0.0000 0.2243 ( 2536 PWs) bands (ev): -16.7753 -16.7753 -3.4291 -3.4291 -1.4730 -1.4730 -1.3895 -1.3895 4.5436 4.5436 5.7964 5.7964 5.7983 5.7983 5.9234 5.9234 6.0274 6.0274 7.0364 7.0364 7.0382 7.0382 7.2487 7.2487 7.6615 7.6615 7.7752 7.7752 8.1556 8.1556 12.3550 12.3550 12.4445 12.4445 12.7744 12.7744 14.3064 14.3064 14.4000 14.4000 k = 0.0000 0.0000 0.2392 ( 2536 PWs) bands (ev): -16.7737 -16.7737 -3.4352 -3.4352 -1.4926 -1.4926 -1.3862 -1.3862 4.5856 4.5856 5.7897 5.7897 5.7938 5.7938 5.9144 5.9144 6.0608 6.0608 7.0199 7.0199 7.0395 7.0395 7.2322 7.2322 7.6719 7.6719 7.7919 7.7919 8.1639 8.1639 12.2201 12.2201 12.5099 12.5099 12.8464 12.8464 14.3303 14.3303 14.4636 14.4636 k = 0.0000 0.0000 0.2542 ( 2536 PWs) bands (ev): -16.7719 -16.7719 -3.4415 -3.4415 -1.5122 -1.5122 -1.3829 -1.3829 4.6280 4.6280 5.7808 5.7808 5.7906 5.7906 5.9058 5.9058 6.0965 6.0965 7.0014 7.0014 7.0426 7.0426 7.2157 7.2157 7.6826 7.6826 7.8093 7.8093 8.1721 8.1721 12.0774 12.0774 12.5788 12.5788 12.9222 12.9222 14.3562 14.3562 14.5402 14.5402 k = 0.0000 0.0000 0.2691 ( 2554 PWs) bands (ev): -16.7702 -16.7702 -3.4480 -3.4480 -1.5317 -1.5317 -1.3795 -1.3795 4.6705 4.6705 5.7718 5.7718 5.7868 5.7868 5.8976 5.8976 6.1347 6.1347 6.9830 6.9830 7.0457 7.0457 7.1993 7.1993 7.6939 7.6939 7.8273 7.8273 8.1803 8.1803 11.9288 11.9288 12.6510 12.6510 13.0016 13.0016 14.3841 14.3841 14.6277 14.6277 k = 0.0000 0.0000 0.2841 ( 2554 PWs) bands (ev): -16.7684 -16.7684 -3.4548 -3.4548 -1.5509 -1.5509 -1.3761 -1.3761 4.7128 4.7128 5.7627 5.7627 5.7823 5.7823 5.8901 5.8901 6.1752 6.1752 6.9647 6.9647 7.0489 7.0489 7.1830 7.1830 7.7057 7.7057 7.8459 7.8459 8.1884 8.1884 11.7761 11.7761 12.7265 12.7265 13.0844 13.0844 14.4142 14.4142 14.7239 14.7239 k = 0.0000 0.0000 0.2991 ( 2554 PWs) bands (ev): -16.7667 -16.7667 -3.4617 -3.4617 -1.5698 -1.5698 -1.3726 -1.3726 4.7545 4.7545 5.7536 5.7536 5.7772 5.7772 5.8833 5.8833 6.2180 6.2180 6.9465 6.9465 7.0520 7.0520 7.1669 7.1669 7.7183 7.7183 7.8648 7.8648 8.1963 8.1963 11.6205 11.6205 12.8051 12.8051 13.1705 13.1705 14.4466 14.4466 14.8249 14.8249 k = 0.0000 0.0000 0.3140 ( 2548 PWs) bands (ev): -16.7649 -16.7649 -3.4687 -3.4687 -1.5881 -1.5881 -1.3691 -1.3691 4.7953 4.7953 5.7445 5.7445 5.7713 5.7713 5.8773 5.8773 6.2631 6.2631 6.9287 6.9287 7.0550 7.0550 7.1510 7.1510 7.7318 7.7318 7.8840 7.8840 8.2040 8.2040 11.4633 11.4633 12.8867 12.8867 13.2597 13.2597 14.4812 14.4812 14.9207 14.9207 k = 0.0000 0.0000 0.3290 ( 2560 PWs) bands (ev): -16.7632 -16.7632 -3.4758 -3.4758 -1.6058 -1.6058 -1.3657 -1.3657 4.8350 4.8350 5.7355 5.7355 5.7648 5.7648 5.8721 5.8721 6.3103 6.3103 6.9113 6.9113 7.0580 7.0580 7.1355 7.1355 7.7464 7.7464 7.9034 7.9034 8.2115 8.2115 11.3052 11.3052 12.9711 12.9711 13.3520 13.3520 14.5183 14.5183 14.9365 14.9365 k = 0.0000 0.0000 0.3439 ( 2560 PWs) bands (ev): -16.7615 -16.7615 -3.4829 -3.4829 -1.6229 -1.6229 -1.3623 -1.3623 4.8732 4.8732 5.7267 5.7267 5.7578 5.7578 5.8677 5.8677 6.3593 6.3593 6.8945 6.8945 7.0609 7.0609 7.1204 7.1204 7.7623 7.7623 7.9227 7.9227 8.2187 8.2187 11.1472 11.1472 13.0582 13.0582 13.4470 13.4470 14.5579 14.5579 14.8833 14.8833 k = 0.0000 0.0000 0.3589 ( 2560 PWs) bands (ev): -16.7598 -16.7598 -3.4899 -3.4899 -1.6391 -1.6391 -1.3590 -1.3590 4.9098 4.9098 5.7181 5.7181 5.7504 5.7504 5.8640 5.8640 6.4099 6.4099 6.8782 6.8782 7.0636 7.0636 7.1058 7.1058 7.7798 7.7798 7.9420 7.9420 8.2256 8.2256 10.9898 10.9898 13.1479 13.1479 13.5447 13.5447 14.6001 14.6001 14.8331 14.8331 k = 0.0000 0.0000 0.3738 ( 2542 PWs) bands (ev): -16.7581 -16.7581 -3.4969 -3.4969 -1.6546 -1.6546 -1.3558 -1.3558 4.9445 4.9445 5.7097 5.7097 5.7427 5.7427 5.8610 5.8610 6.4617 6.4617 6.8626 6.8626 7.0663 7.0663 7.0917 7.0917 7.7991 7.7991 7.9609 7.9609 8.2322 8.2322 10.8338 10.8338 13.2400 13.2400 13.6448 13.6448 14.6448 14.6448 14.7861 14.7861 k = 0.0000 0.0000 0.3888 ( 2548 PWs) bands (ev): -16.7566 -16.7566 -3.5037 -3.5037 -1.6691 -1.6691 -1.3527 -1.3527 4.9771 4.9771 5.7017 5.7017 5.7349 5.7349 5.8585 5.8585 6.5141 6.5141 6.8477 6.8477 7.0688 7.0688 7.0783 7.0783 7.8207 7.8207 7.9795 7.9795 8.2384 8.2384 10.6797 10.6797 13.3342 13.3342 13.7471 13.7471 14.6920 14.6920 14.7424 14.7424 k = 0.0000 0.0000 0.4037 ( 2548 PWs) bands (ev): -16.7551 -16.7551 -3.5103 -3.5103 -1.6827 -1.6827 -1.3498 -1.3498 5.0076 5.0076 5.6941 5.6941 5.7272 5.7272 5.8564 5.8564 6.5668 6.5668 6.8336 6.8336 7.0655 7.0655 7.0712 7.0712 7.8448 7.8448 7.9974 7.9974 8.2443 8.2443 10.5281 10.5281 13.4305 13.4305 13.8512 13.8512 14.7021 14.7021 14.7417 14.7417 k = 0.0000 0.0000 0.4187 ( 2560 PWs) bands (ev): -16.7536 -16.7536 -3.5166 -3.5166 -1.6953 -1.6953 -1.3470 -1.3470 5.0358 5.0358 5.6869 5.6869 5.7197 5.7197 5.8548 5.8548 6.6189 6.6189 6.8205 6.8205 7.0535 7.0535 7.0734 7.0734 7.8717 7.8717 8.0146 8.0146 8.2498 8.2498 10.3795 10.3795 13.5286 13.5286 13.9568 13.9568 14.6657 14.6657 14.7938 14.7938 k = 0.0000 0.0000 0.4336 ( 2560 PWs) bands (ev): -16.7523 -16.7523 -3.5226 -3.5226 -1.7069 -1.7069 -1.3444 -1.3444 5.0616 5.0616 5.6801 5.6801 5.7125 5.7125 5.8534 5.8534 6.6698 6.6698 6.8083 6.8083 7.0422 7.0422 7.0754 7.0754 7.9019 7.9019 8.0310 8.0310 8.2548 8.2548 10.2347 10.2347 13.6283 13.6283 14.0632 14.0632 14.6335 14.6335 14.8176 14.8176 k = 0.0000 0.0000 0.4486 ( 2572 PWs) bands (ev): -16.7511 -16.7511 -3.5282 -3.5282 -1.7174 -1.7174 -1.3419 -1.3419 5.0851 5.0851 5.6739 5.6739 5.7057 5.7057 5.8523 5.8523 6.7186 6.7186 6.7971 6.7971 7.0319 7.0319 7.0773 7.0773 7.9355 7.9355 8.0463 8.0463 8.2594 8.2594 10.0942 10.0942 13.7292 13.7292 14.1689 14.1689 14.6067 14.6067 14.7939 14.7939 k = 0.0000 0.0000 0.4635 ( 2572 PWs) bands (ev): -16.7500 -16.7500 -3.5334 -3.5334 -1.7268 -1.7268 -1.3397 -1.3397 5.1060 5.1060 5.6682 5.6682 5.6993 5.6993 5.8514 5.8514 6.7646 6.7646 6.7869 6.7869 7.0225 7.0225 7.0789 7.0789 7.9726 7.9726 8.0604 8.0604 8.2636 8.2636 9.9589 9.9589 13.8311 13.8311 14.2712 14.2712 14.5877 14.5877 14.7726 14.7726 k = 0.0000 0.0000 0.4785 ( 2566 PWs) bands (ev): -16.7489 -16.7489 -3.5381 -3.5381 -1.7352 -1.7352 -1.3377 -1.3377 5.1245 5.1245 5.6631 5.6631 5.6936 5.6936 5.8507 5.8507 6.7778 6.7778 6.8069 6.8069 7.0140 7.0140 7.0804 7.0804 8.0131 8.0131 8.0732 8.0732 8.2673 8.2673 9.8300 9.8300 13.9335 13.9335 14.3621 14.3621 14.5840 14.5840 14.7537 14.7537 k = 0.0000 0.0000 0.4934 ( 2578 PWs) bands (ev): -16.7481 -16.7481 -3.5423 -3.5423 -1.7424 -1.7424 -1.3359 -1.3359 5.1406 5.1406 5.6587 5.6587 5.6885 5.6885 5.8501 5.8501 6.7699 6.7699 6.8449 6.8449 7.0066 7.0066 7.0817 7.0817 8.0564 8.0564 8.0845 8.0845 8.2705 8.2705 9.7087 9.7087 14.0357 14.0357 14.4226 14.4226 14.6138 14.6138 14.7373 14.7373 k = 0.0000 0.0000 0.5084 ( 2578 PWs) bands (ev): -16.7473 -16.7473 -3.5459 -3.5459 -1.7486 -1.7486 -1.3344 -1.3344 5.1541 5.1541 5.6548 5.6548 5.6841 5.6841 5.8497 5.8497 6.7631 6.7631 6.8779 6.8779 7.0002 7.0002 7.0828 7.0828 8.0943 8.0943 8.1013 8.1013 8.2733 8.2733 9.5968 9.5968 14.1367 14.1367 14.4430 14.4430 14.6855 14.6855 14.7234 14.7234 k = 0.0000 0.0000 0.5233 ( 2578 PWs) bands (ev): -16.7467 -16.7467 -3.5489 -3.5489 -1.7536 -1.7536 -1.3332 -1.3332 5.1652 5.1652 5.6517 5.6517 5.6805 5.6805 5.8494 5.8494 6.7576 6.7576 6.9055 6.9055 6.9949 6.9949 7.0837 7.0837 8.1025 8.1025 8.1461 8.1461 8.2756 8.2756 9.4968 9.4968 14.2351 14.2351 14.4435 14.4435 14.7120 14.7120 14.7768 14.7768 k = 0.0000 0.0000 0.5383 ( 2572 PWs) bands (ev): -16.7462 -16.7462 -3.5513 -3.5513 -1.7576 -1.7576 -1.3322 -1.3322 5.1738 5.1738 5.6492 5.6492 5.6776 5.6776 5.8491 5.8491 6.7532 6.7532 6.9272 6.9272 6.9907 6.9907 7.0845 7.0845 8.1089 8.1089 8.1877 8.1877 8.2773 8.2773 9.4118 9.4118 14.3280 14.3280 14.4388 14.4388 14.7031 14.7031 14.8696 14.8696 k = 0.0000 0.0000 0.5532 ( 2572 PWs) bands (ev): -16.7458 -16.7458 -3.5530 -3.5530 -1.7604 -1.7604 -1.3315 -1.3315 5.1799 5.1799 5.6474 5.6474 5.6755 5.6755 5.8489 5.8489 6.7501 6.7501 6.9429 6.9429 6.9876 6.9876 7.0850 7.0850 8.1136 8.1136 8.2224 8.2224 8.2786 8.2786 9.3460 9.3460 14.4099 14.4099 14.4340 14.4340 14.6968 14.6968 14.9523 14.9523 k = 0.0000 0.0000 0.5682 ( 2572 PWs) bands (ev): -16.7456 -16.7456 -3.5540 -3.5540 -1.7621 -1.7621 -1.3310 -1.3310 5.1836 5.1836 5.6463 5.6463 5.6743 5.6743 5.8488 5.8488 6.7482 6.7482 6.9525 6.9525 6.9858 6.9858 7.0853 7.0853 8.1164 8.1164 8.2458 8.2458 8.2794 8.2794 9.3039 9.3039 14.4306 14.4306 14.4706 14.4706 14.6930 14.6930 14.9892 14.9892 k = 0.0000 0.0000 0.5832 ( 2572 PWs) bands (ev): -16.7455 -16.7455 -3.5543 -3.5543 -1.7626 -1.7626 -1.3309 -1.3309 5.1848 5.1848 5.6460 5.6460 5.6739 5.6739 5.8488 5.8488 6.7476 6.7476 6.9557 6.9557 6.9851 6.9851 7.0854 7.0854 8.1173 8.1173 8.2542 8.2542 8.2796 8.2796 9.2893 9.2893 14.4295 14.4295 14.4941 14.4941 14.6917 14.6917 14.9711 14.9711 k = 0.0000 0.0000 0.5832 ( 2572 PWs) bands (ev): -16.7455 -16.7455 -3.5543 -3.5543 -1.7626 -1.7626 -1.3309 -1.3309 5.1848 5.1848 5.6460 5.6460 5.6739 5.6739 5.8488 5.8488 6.7476 6.7476 6.9557 6.9557 6.9851 6.9851 7.0854 7.0854 8.1173 8.1173 8.2542 8.2542 8.2796 8.2796 9.2893 9.2893 14.4295 14.4295 14.4941 14.4941 14.6917 14.6917 14.9711 14.9711 k = 0.0132 0.0076 0.5832 ( 2572 PWs) bands (ev): -16.7455 -16.7455 -3.5543 -3.5543 -1.7626 -1.7626 -1.3312 -1.3312 5.1828 5.1828 5.6466 5.6466 5.6752 5.6752 5.8476 5.8476 6.7469 6.7469 6.9507 6.9507 6.9924 6.9924 7.0876 7.0876 8.1173 8.1173 8.2534 8.2534 8.2774 8.2774 9.2953 9.2953 14.3151 14.3151 14.5911 14.5911 14.6724 14.6724 14.9735 14.9735 k = 0.0263 0.0152 0.5832 ( 2572 PWs) bands (ev): -16.7454 -16.7454 -3.5544 -3.5544 -1.7625 -1.7625 -1.3320 -1.3320 5.1770 5.1770 5.6483 5.6483 5.6792 5.6792 5.8442 5.8442 6.7451 6.7451 6.9417 6.9417 7.0085 7.0085 7.0944 7.0944 8.1171 8.1171 8.2498 8.2498 8.2721 8.2721 9.3129 9.3129 14.1640 14.1640 14.6119 14.6119 14.6853 14.6853 14.9731 14.9731 k = 0.0395 0.0228 0.5832 ( 2566 PWs) bands (ev): -16.7454 -16.7454 -3.5544 -3.5544 -1.7623 -1.7623 -1.3335 -1.3335 5.1677 5.1677 5.6513 5.6513 5.6854 5.6854 5.8386 5.8386 6.7421 6.7421 6.9325 6.9325 7.0292 7.0292 7.1055 7.1055 8.1168 8.1168 8.2399 8.2399 8.2681 8.2681 9.3414 9.3414 14.0050 14.0050 14.5171 14.5171 14.7265 14.7265 14.9498 14.9498 k = 0.0526 0.0304 0.5832 ( 2566 PWs) bands (ev): -16.7452 -16.7452 -3.5544 -3.5544 -1.7621 -1.7621 -1.3355 -1.3355 5.1554 5.1554 5.6553 5.6553 5.6936 5.6936 5.8311 5.8311 6.7383 6.7383 6.9239 6.9239 7.0533 7.0533 7.1211 7.1211 8.1163 8.1163 8.2230 8.2230 8.2672 8.2672 9.3798 9.3798 13.8409 13.8409 14.3952 14.3952 14.7015 14.7015 14.9332 14.9332 k = 0.0658 0.0380 0.5832 ( 2566 PWs) bands (ev): -16.7451 -16.7451 -3.5545 -3.5545 -1.7618 -1.7618 -1.3380 -1.3380 5.1406 5.1406 5.6604 5.6604 5.7031 5.7031 5.8218 5.8218 6.7338 6.7338 6.9156 6.9156 7.0803 7.0803 7.1411 7.1411 8.1153 8.1153 8.2015 8.2015 8.2680 8.2680 9.4269 9.4269 13.6728 13.6728 14.2569 14.2569 14.6253 14.6253 14.9365 14.9365 k = 0.0789 0.0456 0.5832 ( 2570 PWs) bands (ev): -16.7449 -16.7449 -3.5546 -3.5546 -1.7615 -1.7615 -1.3410 -1.3410 5.1240 5.1240 5.6666 5.6666 5.7134 5.7134 5.8112 5.8112 6.7287 6.7287 6.9078 6.9078 7.1097 7.1097 7.1655 7.1655 8.1135 8.1135 8.1779 8.1779 8.2698 8.2698 9.4818 9.4818 13.5018 13.5018 14.1104 14.1104 14.5247 14.5247 14.9508 14.9508 k = 0.0921 0.0532 0.5832 ( 2566 PWs) bands (ev): -16.7447 -16.7447 -3.5547 -3.5547 -1.7611 -1.7611 -1.3446 -1.3446 5.1060 5.1060 5.6738 5.6738 5.7240 5.7240 5.7996 5.7996 6.7230 6.7230 6.9004 6.9004 7.1408 7.1408 7.1945 7.1945 8.1092 8.1092 8.1551 8.1551 8.2723 8.2723 9.5432 9.5432 13.3286 13.3286 13.9608 13.9608 14.4139 14.4139 14.9709 14.9709 k = 0.1053 0.0608 0.5832 ( 2570 PWs) bands (ev): -16.7444 -16.7444 -3.5548 -3.5548 -1.7607 -1.7607 -1.3486 -1.3486 5.0873 5.0873 5.6819 5.6819 5.7338 5.7338 5.7879 5.7879 6.7167 6.7167 6.8937 6.8937 7.1729 7.1729 7.2280 7.2280 8.0979 8.0979 8.1384 8.1384 8.2754 8.2754 9.6103 9.6103 13.1540 13.1540 13.8110 13.8110 14.2988 14.2988 14.9950 14.9950 k = 0.1184 0.0684 0.5832 ( 2576 PWs) bands (ev): -16.7442 -16.7442 -3.5550 -3.5550 -1.7602 -1.7602 -1.3530 -1.3530 5.0684 5.0684 5.6907 5.6907 5.7409 5.7409 5.7779 5.7779 6.7096 6.7096 6.8880 6.8880 7.2058 7.2058 7.2657 7.2657 8.0772 8.0772 8.1311 8.1311 8.2791 8.2791 9.6823 9.6823 12.9788 12.9788 13.6628 13.6628 14.1823 14.1823 15.0227 15.0227 k = 0.1316 0.0760 0.5832 ( 2576 PWs) bands (ev): -16.7439 -16.7439 -3.5551 -3.5551 -1.7596 -1.7596 -1.3578 -1.3578 5.0496 5.0496 5.7003 5.7003 5.7403 5.7403 5.7745 5.7745 6.7013 6.7013 6.8836 6.8836 7.2396 7.2396 7.3067 7.3067 8.0519 8.0519 8.1288 8.1288 8.2834 8.2834 9.7587 9.7587 12.8037 12.8037 13.5171 13.5171 14.0660 14.0660 15.0536 15.0536 k = 0.1447 0.0836 0.5832 ( 2580 PWs) bands (ev): -16.7436 -16.7436 -3.5553 -3.5553 -1.7591 -1.7591 -1.3629 -1.3629 5.0314 5.0314 5.7105 5.7105 5.7309 5.7309 5.7789 5.7789 6.6918 6.6918 6.8808 6.8808 7.2743 7.2743 7.3503 7.3503 8.0253 8.0253 8.1287 8.1287 8.2885 8.2885 9.8387 9.8387 12.6294 12.6294 13.3743 13.3743 13.9507 13.9507 15.0875 15.0875 k = 0.1579 0.0912 0.5832 ( 2572 PWs) bands (ev): -16.7432 -16.7432 -3.5556 -3.5556 -1.7585 -1.7585 -1.3684 -1.3684 5.0142 5.0142 5.7160 5.7160 5.7226 5.7226 5.7861 5.7861 6.6807 6.6807 6.8802 6.8802 7.3100 7.3100 7.3959 7.3959 7.9989 7.9989 8.1296 8.1296 8.2942 8.2942 9.9220 9.9220 12.4567 12.4567 13.2346 13.2346 13.8371 13.8371 15.1242 15.1242 k = 0.1711 0.0988 0.5832 ( 2564 PWs) bands (ev): -16.7428 -16.7428 -3.5559 -3.5559 -1.7578 -1.7578 -1.3741 -1.3741 4.9981 4.9981 5.7020 5.7020 5.7329 5.7329 5.7936 5.7936 6.6679 6.6679 6.8818 6.8818 7.3467 7.3467 7.4426 7.4426 7.9731 7.9731 8.1314 8.1314 8.3009 8.3009 10.0080 10.0080 12.2860 12.2860 13.0981 13.0981 13.7257 13.7257 15.1634 15.1634 k = 0.1842 0.1064 0.5832 ( 2552 PWs) bands (ev): -16.7425 -16.7425 -3.5562 -3.5562 -1.7572 -1.7572 -1.3801 -1.3801 4.9835 4.9835 5.6866 5.6866 5.7442 5.7442 5.8005 5.8005 6.6533 6.6533 6.8859 6.8859 7.3841 7.3841 7.4900 7.4900 7.9484 7.9484 8.1339 8.1339 8.3085 8.3085 10.0963 10.0963 12.1180 12.1180 12.9648 12.9648 13.6168 13.6168 15.2049 15.2049 k = 0.1974 0.1140 0.5832 ( 2556 PWs) bands (ev): -16.7421 -16.7421 -3.5565 -3.5565 -1.7565 -1.7565 -1.3862 -1.3862 4.9706 4.9706 5.6710 5.6710 5.7554 5.7554 5.8068 5.8068 6.6371 6.6371 6.8925 6.8925 7.4221 7.4221 7.5375 7.5375 7.9249 7.9249 8.1371 8.1371 8.3174 8.3174 10.1865 10.1865 11.9530 11.9530 12.8348 12.8348 13.5107 13.5107 15.2482 15.2482 k = 0.2105 0.1215 0.5832 ( 2552 PWs) bands (ev): -16.7417 -16.7417 -3.5569 -3.5569 -1.7559 -1.7559 -1.3924 -1.3924 4.9595 4.9595 5.6553 5.6553 5.7661 5.7661 5.8126 5.8126 6.6194 6.6194 6.9014 6.9014 7.4604 7.4604 7.5846 7.5846 7.9029 7.9029 8.1409 8.1409 8.3277 8.3277 10.2782 10.2782 11.7915 11.7915 12.7080 12.7080 13.4079 13.4079 15.2931 15.2931 k = 0.2237 0.1291 0.5832 ( 2556 PWs) bands (ev): -16.7413 -16.7413 -3.5574 -3.5574 -1.7552 -1.7552 -1.3987 -1.3987 4.9505 4.9505 5.6397 5.6397 5.7757 5.7757 5.8183 5.8183 6.6004 6.6004 6.9125 6.9125 7.4984 7.4984 7.6307 7.6307 7.8826 7.8826 8.1455 8.1455 8.3398 8.3398 10.3709 10.3709 11.6338 11.6338 12.5845 12.5845 13.3085 13.3085 15.3392 15.3392 k = 0.2368 0.1367 0.5832 ( 2564 PWs) bands (ev): -16.7408 -16.7408 -3.5578 -3.5578 -1.7545 -1.7545 -1.4050 -1.4050 4.9437 4.9437 5.6243 5.6243 5.7830 5.7830 5.8248 5.8248 6.5803 6.5803 6.9257 6.9257 7.5356 7.5356 7.6752 7.6752 7.8646 7.8646 8.1507 8.1507 8.3539 8.3539 10.4641 10.4641 11.4803 11.4803 12.4644 12.4644 13.2130 13.2130 15.3863 15.3863 k = 0.2500 0.1443 0.5832 ( 2574 PWs) bands (ev): -16.7404 -16.7404 -3.5583 -3.5583 -1.7539 -1.7539 -1.4113 -1.4113 4.9392 4.9392 5.6091 5.6091 5.7873 5.7873 5.8328 5.8328 6.5593 6.5593 6.9408 6.9408 7.5711 7.5711 7.7172 7.7172 7.8501 7.8501 8.1565 8.1565 8.3703 8.3703 10.5572 10.5572 11.3313 11.3313 12.3478 12.3478 13.1216 13.1216 15.4343 15.4343 k = 0.2632 0.1519 0.5832 ( 2566 PWs) bands (ev): -16.7400 -16.7400 -3.5589 -3.5589 -1.7533 -1.7533 -1.4176 -1.4176 4.9370 4.9370 5.5942 5.5942 5.7883 5.7883 5.8426 5.8426 6.5377 6.5377 6.9575 6.9575 7.6036 7.6036 7.7542 7.7542 7.8420 7.8420 8.1629 8.1629 8.3895 8.3895 10.6493 10.6493 11.1872 11.1872 12.2350 12.2350 13.0346 13.0346 15.4831 15.4831 k = 0.2763 0.1595 0.5832 ( 2562 PWs) bands (ev): -16.7396 -16.7396 -3.5594 -3.5594 -1.7527 -1.7527 -1.4237 -1.4237 4.9372 4.9372 5.5794 5.5794 5.7863 5.7863 5.8536 5.8536 6.5156 6.5156 6.9756 6.9756 7.6312 7.6312 7.7799 7.7799 7.8479 7.8479 8.1697 8.1697 8.4117 8.4117 10.7390 10.7390 11.0490 11.0490 12.1261 12.1261 12.9526 12.9526 15.5325 15.5325 k = 0.2895 0.1671 0.5832 ( 2564 PWs) bands (ev): -16.7392 -16.7392 -3.5600 -3.5600 -1.7521 -1.7521 -1.4297 -1.4297 4.9399 4.9399 5.5650 5.5650 5.7820 5.7820 5.8654 5.8654 6.4932 6.4932 6.9950 6.9950 7.6514 7.6514 7.7919 7.7919 7.8725 7.8725 8.1768 8.1768 8.4370 8.4370 10.8175 10.8175 10.9246 10.9246 12.0216 12.0216 12.8758 12.8758 15.5824 15.5824 k = 0.3026 0.1747 0.5832 ( 2560 PWs) bands (ev): -16.7388 -16.7388 -3.5606 -3.5606 -1.7516 -1.7516 -1.4355 -1.4355 4.9449 4.9449 5.5507 5.5507 5.7756 5.7756 5.8775 5.8775 6.4707 6.4707 7.0154 7.0154 7.6619 7.6619 7.8012 7.8012 7.9064 7.9064 8.1843 8.1843 8.4657 8.4657 10.7690 10.7690 10.9288 10.9288 11.9220 11.9220 12.8048 12.8048 15.6327 15.6327 k = 0.3158 0.1823 0.5832 ( 2564 PWs) bands (ev): -16.7384 -16.7384 -3.5612 -3.5612 -1.7511 -1.7511 -1.4411 -1.4411 4.9524 4.9524 5.5366 5.5366 5.7675 5.7675 5.8898 5.8898 6.4483 6.4483 7.0367 7.0367 7.6627 7.6627 7.8141 7.8141 7.9427 7.9427 8.1922 8.1922 8.4975 8.4975 10.6491 10.6491 11.0047 11.0047 11.8281 11.8281 12.7402 12.7402 15.6831 15.6831 k = 0.3289 0.1899 0.5832 ( 2560 PWs) bands (ev): -16.7380 -16.7380 -3.5618 -3.5618 -1.7506 -1.7506 -1.4464 -1.4464 4.9622 4.9622 5.5226 5.5226 5.7579 5.7579 5.9020 5.9020 6.4262 6.4262 7.0586 7.0586 7.6565 7.6565 7.8301 7.8301 7.9792 7.9792 8.2006 8.2006 8.5324 8.5324 10.5304 10.5304 11.0776 11.0776 11.7414 11.7414 12.6825 12.6825 15.7334 15.7334 k = 0.3421 0.1975 0.5832 ( 2560 PWs) bands (ev): -16.7376 -16.7376 -3.5624 -3.5624 -1.7502 -1.7502 -1.4514 -1.4514 4.9742 4.9742 5.5087 5.5087 5.7470 5.7470 5.9140 5.9140 6.4045 6.4045 7.0809 7.0809 7.6459 7.6459 7.8469 7.8469 8.0147 8.0147 8.2100 8.2100 8.5699 8.5699 10.4161 10.4161 11.1411 11.1411 11.6643 11.6643 12.6325 12.6325 15.7833 15.7833 k = 0.3553 0.2051 0.5832 ( 2560 PWs) bands (ev): -16.7373 -16.7373 -3.5629 -3.5629 -1.7499 -1.7499 -1.4561 -1.4561 4.9884 4.9884 5.4947 5.4947 5.7352 5.7352 5.9257 5.9257 6.3834 6.3834 7.1035 7.1035 7.6329 7.6329 7.8633 7.8633 8.0480 8.0480 8.2207 8.2207 8.6099 8.6099 10.3068 10.3068 11.1897 11.1897 11.6010 11.6010 12.5907 12.5907 15.8324 15.8324 k = 0.3684 0.2127 0.5832 ( 2564 PWs) bands (ev): -16.7370 -16.7370 -3.5635 -3.5635 -1.7496 -1.7496 -1.4605 -1.4605 5.0045 5.0045 5.4806 5.4806 5.7226 5.7226 5.9370 5.9370 6.3631 6.3631 7.1260 7.1260 7.6184 7.6184 7.8784 7.8784 8.0780 8.0780 8.2336 8.2336 8.6518 8.6518 10.2027 10.2027 11.2158 11.2158 11.5580 11.5580 12.5578 12.5578 15.8801 15.8801 k = 0.3816 0.2203 0.5832 ( 2556 PWs) bands (ev): -16.7367 -16.7367 -3.5640 -3.5640 -1.7493 -1.7493 -1.4645 -1.4645 5.0224 5.0224 5.4661 5.4661 5.7096 5.7096 5.9479 5.9479 6.3437 6.3437 7.1484 7.1484 7.6033 7.6033 7.8920 7.8920 8.1035 8.1035 8.2493 8.2493 8.6952 8.6952 10.1040 10.1040 11.2139 11.2139 11.5403 11.5403 12.5339 12.5339 15.9261 15.9261 k = 0.3947 0.2279 0.5832 ( 2552 PWs) bands (ev): -16.7364 -16.7364 -3.5646 -3.5646 -1.7491 -1.7491 -1.4682 -1.4682 5.0419 5.0419 5.4511 5.4511 5.6966 5.6966 5.9582 5.9582 6.3255 6.3255 7.1704 7.1704 7.5877 7.5877 7.9040 7.9040 8.1238 8.1238 8.2680 8.2680 8.7397 8.7397 10.0109 10.0109 11.1884 11.1884 11.5434 11.5434 12.5192 12.5192 15.9697 15.9697 k = 0.4079 0.2355 0.5832 ( 2552 PWs) bands (ev): -16.7361 -16.7361 -3.5650 -3.5650 -1.7489 -1.7489 -1.4714 -1.4714 5.0626 5.0626 5.4357 5.4357 5.6839 5.6839 5.9679 5.9679 6.3086 6.3086 7.1917 7.1917 7.5722 7.5722 7.9145 7.9145 8.1390 8.1390 8.2890 8.2890 8.7848 8.7848 9.9235 9.9235 11.1503 11.1503 11.5564 11.5564 12.5128 12.5128 16.0102 16.0102 k = 0.4211 0.2431 0.5832 ( 2548 PWs) bands (ev): -16.7359 -16.7359 -3.5654 -3.5654 -1.7488 -1.7488 -1.4742 -1.4742 5.0842 5.0842 5.4196 5.4196 5.6720 5.6720 5.9768 5.9768 6.2933 6.2933 7.2120 7.2120 7.5569 7.5569 7.9236 7.9236 8.1501 8.1501 8.3108 8.3108 8.8297 8.8297 9.8424 9.8424 11.1089 11.1089 11.5710 11.5710 12.5135 12.5135 16.0471 16.0471 k = 0.4342 0.2507 0.5832 ( 2540 PWs) bands (ev): -16.7357 -16.7357 -3.5658 -3.5658 -1.7487 -1.7487 -1.4766 -1.4766 5.1062 5.1062 5.4030 5.4030 5.6611 5.6611 5.9848 5.9848 6.2797 6.2797 7.2310 7.2310 7.5423 7.5423 7.9311 7.9311 8.1579 8.1579 8.3319 8.3319 8.8736 8.8736 9.7682 9.7682 11.0693 11.0693 11.5835 11.5835 12.5195 12.5195 16.0797 16.0797 k = 0.4474 0.2583 0.5832 ( 2544 PWs) bands (ev): -16.7356 -16.7356 -3.5661 -3.5661 -1.7486 -1.7486 -1.4786 -1.4786 5.1278 5.1278 5.3863 5.3863 5.6518 5.6518 5.9917 5.9917 6.2681 6.2681 7.2481 7.2481 7.5288 7.5288 7.9373 7.9373 8.1635 8.1635 8.3510 8.3510 8.9153 8.9153 9.7020 9.7020 11.0345 11.0345 11.5927 11.5927 12.5285 12.5285 16.1072 16.1072 k = 0.4605 0.2659 0.5832 ( 2548 PWs) bands (ev): -16.7355 -16.7355 -3.5663 -3.5663 -1.7485 -1.7485 -1.4802 -1.4802 5.1481 5.1481 5.3701 5.3701 5.6443 5.6443 5.9975 5.9975 6.2587 6.2587 7.2628 7.2628 7.5169 7.5169 7.9421 7.9421 8.1673 8.1673 8.3669 8.3669 8.9529 8.9529 9.6454 9.6454 11.0061 11.0061 11.5989 11.5989 12.5383 12.5383 16.1293 16.1293 k = 0.4737 0.2735 0.5832 ( 2548 PWs) bands (ev): -16.7354 -16.7354 -3.5665 -3.5665 -1.7485 -1.7485 -1.4813 -1.4813 5.1655 5.1655 5.3558 5.3558 5.6387 5.6387 6.0017 6.0017 6.2518 6.2518 7.2742 7.2742 7.5075 7.5075 7.9455 7.9455 8.1698 8.1698 8.3788 8.3788 8.9837 8.9837 9.6012 9.6012 10.9852 10.9852 11.6026 11.6026 12.5469 12.5469 16.1454 16.1454 k = 0.4868 0.2811 0.5832 ( 2548 PWs) bands (ev): -16.7353 -16.7353 -3.5666 -3.5666 -1.7485 -1.7485 -1.4819 -1.4819 5.1777 5.1777 5.3454 5.3454 5.6353 5.6353 6.0043 6.0043 6.2476 6.2476 7.2816 7.2816 7.5014 7.5014 7.9475 7.9475 8.1712 8.1712 8.3862 8.3862 9.0044 9.0044 9.5724 9.5724 10.9724 10.9724 11.6046 11.6046 12.5527 12.5527 16.1551 16.1551 k = 0.5000 0.2887 0.5832 ( 2544 PWs) bands (ev): -16.7353 -16.7353 -3.5667 -3.5667 -1.7485 -1.7485 -1.4822 -1.4822 5.1823 5.1823 5.3415 5.3415 5.6342 5.6342 6.0052 6.0052 6.2462 6.2462 7.2842 7.2842 7.4993 7.4993 7.9482 7.9482 8.1716 8.1716 8.3887 8.3887 9.0118 9.0118 9.5624 9.5624 10.9681 10.9681 11.6052 11.6052 12.5548 12.5548 16.1584 16.1584 k = 0.5000 0.2887 0.5832 ( 2544 PWs) bands (ev): -16.7353 -16.7353 -3.5667 -3.5667 -1.7485 -1.7485 -1.4822 -1.4822 5.1823 5.1823 5.3415 5.3415 5.6342 5.6342 6.0052 6.0052 6.2462 6.2462 7.2842 7.2842 7.4993 7.4993 7.9482 7.9482 8.1716 8.1716 8.3887 8.3887 9.0118 9.0118 9.5624 9.5624 10.9681 10.9681 11.6052 11.6052 12.5548 12.5548 16.1584 16.1584 k = 0.4924 0.3018 0.5832 ( 2548 PWs) bands (ev): -16.7353 -16.7353 -3.5667 -3.5667 -1.7484 -1.7484 -1.4823 -1.4823 5.1830 5.1830 5.3413 5.3413 5.6348 5.6348 6.0030 6.0030 6.2491 6.2491 7.2839 7.2839 7.5000 7.5000 7.9480 7.9480 8.1715 8.1715 8.3885 8.3885 9.0118 9.0118 9.5510 9.5510 10.9796 10.9796 11.6076 11.6076 12.5517 12.5517 16.1638 16.1638 k = 0.4848 0.3149 0.5832 ( 2548 PWs) bands (ev): -16.7353 -16.7353 -3.5667 -3.5667 -1.7483 -1.7483 -1.4827 -1.4827 5.1854 5.1854 5.3404 5.3404 5.6367 5.6367 5.9966 5.9966 6.2574 6.2574 7.2831 7.2831 7.5020 7.5020 7.9472 7.9472 8.1711 8.1711 8.3880 8.3880 9.0120 9.0120 9.5184 9.5184 11.0124 11.0124 11.6151 11.6151 12.5427 12.5427 16.1798 16.1798 k = 0.4773 0.3280 0.5832 ( 2544 PWs) bands (ev): -16.7353 -16.7353 -3.5668 -3.5668 -1.7481 -1.7481 -1.4834 -1.4834 5.1892 5.1892 5.3391 5.3391 5.6398 5.6398 5.9869 5.9869 6.2703 6.2703 7.2819 7.2819 7.5054 7.5054 7.9459 7.9459 8.1704 8.1704 8.3872 8.3872 9.0122 9.0122 9.4678 9.4678 11.0630 11.0630 11.6280 11.6280 12.5281 12.5281 16.2063 16.2063 k = 0.4697 0.3412 0.5832 ( 2540 PWs) bands (ev): -16.7352 -16.7352 -3.5669 -3.5669 -1.7478 -1.7478 -1.4844 -1.4844 5.1945 5.1945 5.3374 5.3374 5.6439 5.6439 5.9749 5.9749 6.2867 6.2867 7.2803 7.2803 7.5100 7.5100 7.9441 7.9441 8.1692 8.1692 8.3863 8.3863 9.0122 9.0122 9.4035 9.4035 11.1262 11.1262 11.6468 11.6468 12.5081 12.5081 16.2428 16.2428 k = 0.4621 0.3543 0.5832 ( 2548 PWs) bands (ev): -16.7352 -16.7352 -3.5670 -3.5670 -1.7474 -1.7474 -1.4857 -1.4857 5.2012 5.2012 5.3354 5.3354 5.6487 5.6487 5.9615 5.9615 6.3055 6.3055 7.2784 7.2784 7.5157 7.5157 7.9419 7.9419 8.1675 8.1675 8.3856 8.3856 9.0118 9.0118 9.3300 9.3300 11.1969 11.1969 11.6724 11.6724 12.4834 12.4834 16.2887 16.2887 k = 0.4545 0.3674 0.5832 ( 2552 PWs) bands (ev): -16.7351 -16.7351 -3.5671 -3.5671 -1.7470 -1.7470 -1.4871 -1.4871 5.2091 5.2091 5.3333 5.3333 5.6542 5.6542 5.9475 5.9475 6.3261 6.3261 7.2763 7.2763 7.5223 7.5223 7.9392 7.9392 8.1650 8.1650 8.3851 8.3851 9.0105 9.0105 9.2512 9.2512 11.2699 11.2699 11.7059 11.7059 12.4547 12.4547 16.3431 16.3431 k = 0.4470 0.3805 0.5832 ( 2558 PWs) bands (ev): -16.7351 -16.7351 -3.5672 -3.5672 -1.7465 -1.7465 -1.4888 -1.4888 5.2183 5.2183 5.3314 5.3314 5.6600 5.6600 5.9334 5.9334 6.3477 6.3477 7.2742 7.2742 7.5297 7.5297 7.9362 7.9362 8.1616 8.1616 8.3851 8.3851 9.0067 9.0067 9.1714 9.1714 11.3409 11.3409 11.7485 11.7485 12.4226 12.4226 16.4051 16.4051 k = 0.4394 0.3936 0.5832 ( 2558 PWs) bands (ev): -16.7350 -16.7350 -3.5674 -3.5674 -1.7460 -1.7460 -1.4906 -1.4906 5.2284 5.2284 5.3296 5.3296 5.6659 5.6659 5.9195 5.9195 6.3699 6.3699 7.2721 7.2721 7.5378 7.5378 7.9328 7.9328 8.1573 8.1573 8.3857 8.3857 8.9952 8.9952 9.0980 9.0980 11.4063 11.4063 11.8008 11.8008 12.3883 12.3883 16.4721 16.4721 k = 0.4318 0.4068 0.5832 ( 2550 PWs) bands (ev): -16.7349 -16.7349 -3.5676 -3.5676 -1.7454 -1.7454 -1.4925 -1.4925 5.2393 5.2393 5.3282 5.3282 5.6718 5.6718 5.9060 5.9060 6.3921 6.3921 7.2703 7.2703 7.5464 7.5464 7.9290 7.9290 8.1520 8.1520 8.3870 8.3870 8.9585 8.9585 9.0505 9.0505 11.4645 11.4645 11.8616 11.8616 12.3526 12.3526 16.5352 16.5352 k = 0.4242 0.4199 0.5832 ( 2550 PWs) bands (ev): -16.7348 -16.7348 -3.5678 -3.5678 -1.7448 -1.7448 -1.4946 -1.4946 5.2507 5.2507 5.3274 5.3274 5.6774 5.6774 5.8931 5.8931 6.4141 6.4141 7.2686 7.2686 7.5553 7.5553 7.9249 7.9249 8.1459 8.1459 8.3890 8.3890 8.8931 8.8931 9.0336 9.0336 11.5156 11.5156 11.9280 11.9280 12.3171 12.3171 16.5590 16.5590 k = 0.4167 0.4330 0.5832 ( 2546 PWs) bands (ev): -16.7347 -16.7347 -3.5680 -3.5680 -1.7441 -1.7441 -1.4967 -1.4967 5.2625 5.2625 5.3272 5.3272 5.6827 5.6827 5.8809 5.8809 6.4355 6.4355 7.2673 7.2673 7.5643 7.5643 7.9205 7.9205 8.1389 8.1389 8.3915 8.3915 8.8211 8.8211 9.0267 9.0267 11.5608 11.5608 11.9952 11.9952 12.2844 12.2844 16.5440 16.5440 k = 0.4091 0.4461 0.5832 ( 2548 PWs) bands (ev): -16.7346 -16.7346 -3.5682 -3.5682 -1.7435 -1.7435 -1.4989 -1.4989 5.2741 5.2741 5.3279 5.3279 5.6876 5.6876 5.8692 5.8692 6.4559 6.4559 7.2665 7.2665 7.5733 7.5733 7.9158 7.9158 8.1313 8.1313 8.3944 8.3944 8.7512 8.7512 9.0222 9.0222 11.6016 11.6016 12.0546 12.0546 12.2603 12.2603 16.5196 16.5196 k = 0.4015 0.4593 0.5832 ( 2548 PWs) bands (ev): -16.7345 -16.7345 -3.5684 -3.5684 -1.7429 -1.7429 -1.5010 -1.5010 5.2853 5.2853 5.3296 5.3296 5.6921 5.6921 5.8582 5.8582 6.4752 6.4752 7.2661 7.2661 7.5822 7.5822 7.9106 7.9106 8.1232 8.1232 8.3975 8.3975 8.6865 8.6865 9.0180 9.0180 11.6392 11.6392 12.0905 12.0905 12.2584 12.2584 16.4928 16.4928 k = 0.3939 0.4724 0.5832 ( 2554 PWs) bands (ev): -16.7345 -16.7345 -3.5686 -3.5686 -1.7423 -1.7423 -1.5030 -1.5030 5.2954 5.2954 5.3326 5.3326 5.6962 5.6962 5.8475 5.8475 6.4929 6.4929 7.2662 7.2662 7.5906 7.5906 7.9051 7.9051 8.1149 8.1149 8.4003 8.4003 8.6286 8.6286 9.0137 9.0137 11.6743 11.6743 12.0914 12.0914 12.2885 12.2885 16.4656 16.4656 k = 0.3864 0.4855 0.5832 ( 2554 PWs) bands (ev): -16.7344 -16.7344 -3.5688 -3.5688 -1.7417 -1.7417 -1.5050 -1.5050 5.3042 5.3042 5.3370 5.3370 5.7001 5.7001 5.8373 5.8373 6.5089 6.5089 7.2669 7.2669 7.5985 7.5985 7.8993 7.8993 8.1066 8.1066 8.4023 8.4023 8.5788 8.5788 9.0089 9.0089 11.7073 11.7073 12.0711 12.0711 12.3355 12.3355 16.4390 16.4390 k = 0.3788 0.4986 0.5832 ( 2558 PWs) bands (ev): -16.7343 -16.7343 -3.5689 -3.5689 -1.7412 -1.7412 -1.5067 -1.5067 5.3116 5.3116 5.3424 5.3424 5.7038 5.7038 5.8274 5.8274 6.5229 6.5229 7.2681 7.2681 7.6056 7.6056 7.8932 7.8932 8.0987 8.0987 8.4028 8.4028 8.5383 8.5383 9.0038 9.0038 11.7382 11.7382 12.0444 12.0444 12.3840 12.3840 16.4139 16.4139 k = 0.3712 0.5117 0.5832 ( 2558 PWs) bands (ev): -16.7342 -16.7342 -3.5691 -3.5691 -1.7408 -1.7408 -1.5083 -1.5083 5.3179 5.3179 5.3481 5.3481 5.7073 5.7073 5.8180 5.8180 6.5347 6.5347 7.2698 7.2698 7.6119 7.6119 7.8870 7.8870 8.0914 8.0914 8.4008 8.4008 8.5080 8.5080 8.9984 8.9984 11.7667 11.7667 12.0172 12.0172 12.4276 12.4276 16.3908 16.3908 k = 0.3636 0.5249 0.5832 ( 2558 PWs) bands (ev): -16.7342 -16.7342 -3.5692 -3.5692 -1.7404 -1.7404 -1.5097 -1.5097 5.3237 5.3237 5.3531 5.3531 5.7107 5.7107 5.8091 5.8091 6.5442 6.5442 7.2718 7.2718 7.6171 7.6171 7.8810 7.8810 8.0852 8.0852 8.3959 8.3959 8.4882 8.4882 8.9930 8.9930 11.7920 11.7920 11.9923 11.9923 12.4640 12.4640 16.3705 16.3705 k = 0.3561 0.5380 0.5832 ( 2562 PWs) bands (ev): -16.7341 -16.7341 -3.5694 -3.5694 -1.7401 -1.7401 -1.5108 -1.5108 5.3294 5.3294 5.3564 5.3564 5.7138 5.7138 5.8012 5.8012 6.5515 6.5515 7.2739 7.2739 7.6212 7.6212 7.8755 7.8755 8.0802 8.0802 8.3890 8.3890 8.4774 8.4774 8.9877 8.9877 11.8132 11.8132 11.9713 11.9713 12.4921 12.4921 16.3536 16.3536 k = 0.3485 0.5511 0.5832 ( 2562 PWs) bands (ev): -16.7341 -16.7341 -3.5694 -3.5694 -1.7398 -1.7398 -1.5116 -1.5116 5.3351 5.3351 5.3576 5.3576 5.7164 5.7164 5.7949 5.7949 6.5564 6.5564 7.2758 7.2758 7.6241 7.6241 7.8711 7.8711 8.0767 8.0767 8.3824 8.3824 8.4726 8.4726 8.9831 8.9831 11.8290 11.8290 11.9559 11.9559 12.5117 12.5117 16.3408 16.3408 k = 0.3409 0.5642 0.5832 ( 2570 PWs) bands (ev): -16.7341 -16.7341 -3.5695 -3.5695 -1.7397 -1.7397 -1.5122 -1.5122 5.3408 5.3408 5.3563 5.3563 5.7181 5.7181 5.7907 5.7907 6.5593 6.5593 7.2772 7.2772 7.6258 7.6258 7.8682 7.8682 8.0747 8.0747 8.3779 8.3779 8.4710 8.4710 8.9798 8.9798 11.8380 11.8380 11.9473 11.9473 12.5230 12.5230 16.3327 16.3327 k = 0.3333 0.5774 0.5832 ( 2574 PWs) bands (ev): -16.7340 -16.7340 -3.5695 -3.5695 -1.7397 -1.7397 -1.5123 -1.5123 5.3445 5.3445 5.3541 5.3541 5.7187 5.7187 5.7893 5.7893 6.5602 6.5602 7.2777 7.2777 7.6263 7.6263 7.8671 7.8671 8.0741 8.0741 8.3765 8.3765 8.4707 8.4707 8.9785 8.9785 11.8405 11.8405 11.9450 11.9450 12.5266 12.5266 16.3299 16.3299 k = 0.3333 0.5774 0.5832 ( 2574 PWs) bands (ev): -16.7340 -16.7340 -3.5695 -3.5695 -1.7397 -1.7397 -1.5123 -1.5123 5.3445 5.3445 5.3541 5.3541 5.7187 5.7187 5.7893 5.7893 6.5602 6.5602 7.2777 7.2777 7.6263 7.6263 7.8671 7.8671 8.0741 8.0741 8.3765 8.3765 8.4707 8.4707 8.9785 8.9785 11.8405 11.8405 11.9450 11.9450 12.5266 12.5266 16.3299 16.3299 k = 0.3258 0.5642 0.5832 ( 2570 PWs) bands (ev): -16.7341 -16.7341 -3.5695 -3.5695 -1.7397 -1.7397 -1.5122 -1.5122 5.3392 5.3392 5.3579 5.3579 5.7182 5.7182 5.7907 5.7907 6.5594 6.5594 7.2771 7.2771 7.6258 7.6258 7.8682 7.8682 8.0746 8.0746 8.3778 8.3778 8.4707 8.4707 8.9801 8.9801 11.8390 11.8390 11.9462 11.9462 12.5233 12.5233 16.3329 16.3329 k = 0.3182 0.5511 0.5832 ( 2566 PWs) bands (ev): -16.7341 -16.7341 -3.5694 -3.5694 -1.7398 -1.7398 -1.5116 -1.5116 5.3275 5.3275 5.3648 5.3648 5.7172 5.7172 5.7946 5.7946 6.5571 6.5571 7.2749 7.2749 7.6245 7.6245 7.8714 7.8714 8.0760 8.0760 8.3816 8.3816 8.4701 8.4701 8.9859 8.9859 11.8361 11.8361 11.9479 11.9479 12.5141 12.5141 16.3419 16.3419 k = 0.3106 0.5380 0.5832 ( 2562 PWs) bands (ev): -16.7341 -16.7341 -3.5693 -3.5693 -1.7401 -1.7401 -1.5107 -1.5107 5.3120 5.3120 5.3727 5.3727 5.7163 5.7163 5.8003 5.8003 6.5538 6.5538 7.2711 7.2711 7.6227 7.6227 7.8764 7.8764 8.0781 8.0781 8.3870 8.3870 8.4685 8.4685 8.9970 8.9970 11.8336 11.8336 11.9480 11.9480 12.5003 12.5003 16.3573 16.3573 k = 0.3030 0.5249 0.5832 ( 2562 PWs) bands (ev): -16.7342 -16.7342 -3.5692 -3.5692 -1.7403 -1.7403 -1.5094 -1.5094 5.2932 5.2932 5.3812 5.3812 5.7160 5.7160 5.8074 5.8074 6.5496 6.5496 7.2654 7.2654 7.6205 7.6205 7.8828 7.8828 8.0803 8.0803 8.3930 8.3930 8.4656 8.4656 9.0148 9.0148 11.8320 11.8320 11.9456 11.9456 12.4829 12.4829 16.3788 16.3788 k = 0.2955 0.5117 0.5832 ( 2558 PWs) bands (ev): -16.7343 -16.7343 -3.5690 -3.5690 -1.7407 -1.7407 -1.5077 -1.5077 5.2716 5.2716 5.3901 5.3901 5.7166 5.7166 5.8151 5.8151 6.5449 6.5449 7.2579 7.2579 7.6183 7.6183 7.8902 7.8902 8.0824 8.0824 8.3984 8.3984 8.4613 8.4613 9.0405 9.0405 11.8304 11.8304 11.9410 11.9410 12.4634 12.4634 16.4061 16.4061 k = 0.2879 0.4986 0.5832 ( 2550 PWs) bands (ev): -16.7344 -16.7344 -3.5687 -3.5687 -1.7411 -1.7411 -1.5057 -1.5057 5.2479 5.2479 5.3994 5.3994 5.7182 5.7182 5.8232 5.8232 6.5399 6.5399 7.2485 7.2485 7.6161 7.6161 7.8980 7.8980 8.0842 8.0842 8.4014 8.4014 8.4566 8.4566 9.0749 9.0749 11.8267 11.8267 11.9361 11.9361 12.4430 12.4430 16.4379 16.4379 k = 0.2803 0.4855 0.5832 ( 2550 PWs) bands (ev): -16.7345 -16.7345 -3.5684 -3.5684 -1.7416 -1.7416 -1.5033 -1.5033 5.2226 5.2226 5.4090 5.4090 5.7208 5.7208 5.8313 5.8313 6.5348 6.5348 7.2373 7.2373 7.6142 7.6142 7.9058 7.9058 8.0852 8.0852 8.3995 8.3995 8.4535 8.4535 9.1187 9.1187 11.8174 11.8174 11.9338 11.9338 12.4233 12.4233 16.4698 16.4698 k = 0.2727 0.4724 0.5832 ( 2550 PWs) bands (ev): -16.7347 -16.7347 -3.5681 -3.5681 -1.7421 -1.7421 -1.5005 -1.5005 5.1963 5.1963 5.4189 5.4189 5.7243 5.7243 5.8391 5.8391 6.5299 6.5299 7.2246 7.2246 7.6127 7.6127 7.9130 7.9130 8.0851 8.0851 8.3908 8.3908 8.4534 8.4534 9.1721 9.1721 11.7992 11.7992 11.9372 11.9372 12.4056 12.4056 16.4193 16.4193 k = 0.2652 0.4593 0.5832 ( 2554 PWs) bands (ev): -16.7349 -16.7349 -3.5677 -3.5677 -1.7426 -1.7426 -1.4974 -1.4974 5.1694 5.1694 5.4291 5.4291 5.7286 5.7286 5.8465 5.8465 6.5253 6.5253 7.2103 7.2103 7.6116 7.6116 7.9192 7.9192 8.0839 8.0839 8.3760 8.3760 8.4557 8.4557 9.2350 9.2350 11.7709 11.7709 11.9468 11.9468 12.3916 12.3916 16.3456 16.3456 k = 0.2576 0.4461 0.5832 ( 2554 PWs) bands (ev): -16.7351 -16.7351 -3.5672 -3.5672 -1.7432 -1.7432 -1.4940 -1.4940 5.1426 5.1426 5.4396 5.4396 5.7336 5.7336 5.8532 5.8532 6.5212 6.5212 7.1948 7.1948 7.6109 7.6109 7.9244 7.9244 8.0811 8.0811 8.3568 8.3568 8.4589 8.4589 9.3072 9.3072 11.7333 11.7333 11.9615 11.9615 12.3828 12.3828 16.2727 16.2727 k = 0.2500 0.4330 0.5832 ( 2552 PWs) bands (ev): -16.7353 -16.7353 -3.5668 -3.5668 -1.7438 -1.7438 -1.4902 -1.4902 5.1162 5.1162 5.4502 5.4502 5.7390 5.7390 5.8592 5.8592 6.5178 6.5178 7.1781 7.1781 7.6108 7.6108 7.9281 7.9281 8.0767 8.0767 8.3347 8.3347 8.4618 8.4618 9.3880 9.3880 11.6874 11.6874 11.9799 11.9799 12.3805 12.3805 16.2008 16.2008 k = 0.2424 0.4199 0.5832 ( 2556 PWs) bands (ev): -16.7356 -16.7356 -3.5662 -3.5662 -1.7445 -1.7445 -1.4861 -1.4861 5.0907 5.0907 5.4611 5.4611 5.7448 5.7448 5.8642 5.8642 6.5154 6.5154 7.1605 7.1605 7.6110 7.6110 7.9303 7.9303 8.0703 8.0703 8.3107 8.3107 8.4636 8.4636 9.4772 9.4772 11.6342 11.6342 12.0008 12.0008 12.3859 12.3859 16.1302 16.1302 k = 0.2348 0.4068 0.5832 ( 2556 PWs) bands (ev): -16.7358 -16.7358 -3.5657 -3.5657 -1.7451 -1.7451 -1.4817 -1.4817 5.0663 5.0663 5.4722 5.4722 5.7508 5.7508 5.8682 5.8682 6.5139 6.5139 7.1422 7.1422 7.6117 7.6117 7.9308 7.9308 8.0618 8.0618 8.2858 8.2858 8.4640 8.4640 9.5741 9.5741 11.5743 11.5743 12.0237 12.0237 12.4000 12.4000 16.0610 16.0610 k = 0.2273 0.3936 0.5832 ( 2560 PWs) bands (ev): -16.7361 -16.7361 -3.5651 -3.5651 -1.7458 -1.7458 -1.4770 -1.4770 5.0434 5.0434 5.4834 5.4834 5.7569 5.7569 5.8711 5.8711 6.5135 6.5135 7.1232 7.1232 7.6125 7.6125 7.9295 7.9295 8.0507 8.0507 8.2610 8.2610 8.4627 8.4627 9.6784 9.6784 11.5085 11.5085 12.0486 12.0486 12.4230 12.4230 15.9932 15.9932 k = 0.2197 0.3805 0.5832 ( 2560 PWs) bands (ev): -16.7365 -16.7365 -3.5645 -3.5645 -1.7464 -1.7464 -1.4721 -1.4721 5.0223 5.0223 5.4948 5.4948 5.7629 5.7629 5.8728 5.8728 6.5145 6.5145 7.1039 7.1039 7.6134 7.6134 7.9264 7.9264 8.0368 8.0368 8.2371 8.2371 8.4595 8.4595 9.7895 9.7895 11.4373 11.4373 12.0758 12.0758 12.4550 12.4550 15.9270 15.9270 k = 0.2121 0.3674 0.5832 ( 2562 PWs) bands (ev): -16.7368 -16.7368 -3.5639 -3.5639 -1.7471 -1.7471 -1.4669 -1.4669 5.0031 5.0031 5.5064 5.5064 5.7687 5.7687 5.8732 5.8732 6.5167 6.5167 7.0843 7.0843 7.6141 7.6141 7.9216 7.9216 8.0195 8.0195 8.2151 8.2151 8.4545 8.4545 9.9070 9.9070 11.3614 11.3614 12.1059 12.1059 12.4953 12.4953 15.8623 15.8623 k = 0.2045 0.3543 0.5832 ( 2566 PWs) bands (ev): -16.7372 -16.7372 -3.5632 -3.5632 -1.7478 -1.7478 -1.4614 -1.4614 4.9861 4.9861 5.5182 5.5182 5.7742 5.7742 5.8723 5.8723 6.5204 6.5204 7.0647 7.0647 7.6142 7.6142 7.9152 7.9152 7.9987 7.9987 8.1957 8.1957 8.4477 8.4477 10.0306 10.0306 11.2814 11.2814 12.1398 12.1398 12.5433 12.5433 15.7993 15.7993 k = 0.1970 0.3412 0.5832 ( 2562 PWs) bands (ev): -16.7375 -16.7375 -3.5626 -3.5626 -1.7485 -1.7485 -1.4558 -1.4558 4.9713 4.9713 5.5301 5.5301 5.7791 5.7791 5.8702 5.8702 6.5256 6.5256 7.0452 7.0452 7.6133 7.6133 7.9076 7.9076 7.9742 7.9742 8.1792 8.1792 8.4392 8.4392 10.1600 10.1600 11.1977 11.1977 12.1782 12.1782 12.5984 12.5984 15.7378 15.7378 k = 0.1894 0.3280 0.5832 ( 2566 PWs) bands (ev): -16.7379 -16.7379 -3.5619 -3.5619 -1.7492 -1.7492 -1.4499 -1.4499 4.9589 4.9589 5.5423 5.5423 5.7834 5.7834 5.8668 5.8668 6.5322 6.5322 7.0261 7.0261 7.6108 7.6108 7.8994 7.8994 7.9463 7.9463 8.1656 8.1656 8.4294 8.4294 10.2947 10.2947 11.1111 11.1111 12.2216 12.2216 12.6597 12.6597 15.6780 15.6780 k = 0.1818 0.3149 0.5832 ( 2558 PWs) bands (ev): -16.7383 -16.7383 -3.5613 -3.5613 -1.7499 -1.7499 -1.4439 -1.4439 4.9490 4.9490 5.5547 5.5547 5.7869 5.7869 5.8624 5.8624 6.5401 6.5401 7.0074 7.0074 7.6059 7.6059 7.8914 7.8914 7.9152 7.9152 8.1548 8.1548 8.4184 8.4184 10.4346 10.4346 11.0219 11.0219 12.2707 12.2707 12.7267 12.7267 15.6198 15.6198 k = 0.1742 0.3018 0.5832 ( 2558 PWs) bands (ev): -16.7387 -16.7387 -3.5607 -3.5607 -1.7506 -1.7506 -1.4377 -1.4377 4.9415 4.9415 5.5674 5.5674 5.7893 5.7893 5.8571 5.8571 6.5495 6.5495 6.9893 6.9893 7.5978 7.5978 7.8808 7.8808 7.8851 7.8851 8.1463 8.1463 8.4067 8.4067 10.5793 10.5793 10.9308 10.9308 12.3257 12.3257 12.7988 12.7988 15.5633 15.5633 k = 0.1667 0.2887 0.5832 ( 2558 PWs) bands (ev): -16.7391 -16.7391 -3.5600 -3.5600 -1.7513 -1.7513 -1.4314 -1.4314 4.9366 4.9366 5.5803 5.5803 5.7905 5.7905 5.8510 5.8510 6.5600 6.5600 6.9720 6.9720 7.5859 7.5859 7.8449 7.8449 7.8802 7.8802 8.1397 8.1397 8.3945 8.3945 10.7284 10.7284 10.8385 10.8385 12.3867 12.3867 12.8757 12.8757 15.5086 15.5086 k = 0.1591 0.2756 0.5832 ( 2558 PWs) bands (ev): -16.7396 -16.7396 -3.5594 -3.5594 -1.7521 -1.7521 -1.4250 -1.4250 4.9342 4.9342 5.5935 5.5935 5.7901 5.7901 5.8445 5.8445 6.5715 6.5715 6.9557 6.9557 7.5698 7.5698 7.8064 7.8064 7.8787 7.8787 8.1345 8.1345 8.3822 8.3822 10.7439 10.7439 10.8831 10.8831 12.4539 12.4539 12.9571 12.9571 15.4557 15.4557 k = 0.1515 0.2624 0.5832 ( 2554 PWs) bands (ev): -16.7400 -16.7400 -3.5589 -3.5589 -1.7528 -1.7528 -1.4185 -1.4185 4.9343 4.9343 5.6070 5.6070 5.7881 5.7881 5.8379 5.8379 6.5839 6.5839 6.9405 6.9405 7.5495 7.5495 7.7658 7.7658 7.8807 7.8807 8.1306 8.1306 8.3700 8.3700 10.6498 10.6498 11.0407 11.0407 12.5272 12.5272 13.0425 13.0425 15.4047 15.4047 k = 0.1439 0.2493 0.5832 ( 2558 PWs) bands (ev): -16.7404 -16.7404 -3.5583 -3.5583 -1.7536 -1.7536 -1.4119 -1.4119 4.9369 4.9369 5.6208 5.6208 5.7841 5.7841 5.8313 5.8313 6.5970 6.5970 6.9267 6.9267 7.5253 7.5253 7.7233 7.7233 7.8865 7.8865 8.1275 8.1275 8.3582 8.3582 10.5553 10.5553 11.2024 11.2024 12.6065 12.6065 13.1318 13.1318 15.3557 15.3557 k = 0.1364 0.2362 0.5832 ( 2554 PWs) bands (ev): -16.7408 -16.7408 -3.5578 -3.5578 -1.7543 -1.7543 -1.4054 -1.4054 4.9418 4.9418 5.6348 5.6348 5.7782 5.7782 5.8251 5.8251 6.6104 6.6104 6.9143 6.9143 7.4979 7.4979 7.6791 7.6791 7.8957 7.8957 8.1253 8.1253 8.3470 8.3470 10.4610 10.4610 11.3678 11.3678 12.6918 12.6918 13.2246 13.2246 15.3088 15.3088 k = 0.1288 0.2231 0.5832 ( 2554 PWs) bands (ev): -16.7413 -16.7413 -3.5574 -3.5574 -1.7550 -1.7550 -1.3989 -1.3989 4.9490 4.9490 5.6492 5.6492 5.7706 5.7706 5.8189 5.8189 6.6240 6.6240 6.9036 6.9036 7.4679 7.4679 7.6335 7.6335 7.9082 7.9082 8.1236 8.1236 8.3364 8.3364 10.3672 10.3672 11.5366 11.5366 12.7829 12.7829 13.3210 13.3210 15.2640 15.2640 k = 0.1212 0.2099 0.5832 ( 2552 PWs) bands (ev): -16.7417 -16.7417 -3.5569 -3.5569 -1.7557 -1.7557 -1.3925 -1.3925 4.9584 4.9584 5.6637 5.6637 5.7616 5.7616 5.8127 5.8127 6.6375 6.6375 6.8946 6.8946 7.4361 7.4361 7.5867 7.5867 7.9235 7.9235 8.1224 8.1224 8.3266 8.3266 10.2743 10.2743 11.7084 11.7084 12.8796 12.8796 13.4205 13.4205 15.2217 15.2217 k = 0.1136 0.1968 0.5832 ( 2556 PWs) bands (ev): -16.7421 -16.7421 -3.5565 -3.5565 -1.7565 -1.7565 -1.3862 -1.3862 4.9698 4.9698 5.6785 5.6785 5.7518 5.7518 5.8061 5.8061 6.6506 6.6506 6.8876 6.8876 7.4032 7.4032 7.5392 7.5392 7.9414 7.9414 8.1216 8.1216 8.3176 8.3176 10.1826 10.1826 11.8829 11.8829 12.9819 12.9819 13.5230 13.5230 15.1817 15.1817 k = 0.1061 0.1837 0.5832 ( 2560 PWs) bands (ev): -16.7425 -16.7425 -3.5562 -3.5562 -1.7572 -1.7572 -1.3800 -1.3800 4.9830 4.9830 5.6933 5.6933 5.7414 5.7414 5.7990 5.7990 6.6630 6.6630 6.8827 6.8827 7.3695 7.3695 7.4913 7.4913 7.9615 7.9615 8.1212 8.1212 8.3094 8.3094 10.0926 10.0926 12.0599 12.0599 13.0896 13.0896 13.6284 13.6284 15.1442 15.1442 k = 0.0985 0.1706 0.5832 ( 2560 PWs) bands (ev): -16.7429 -16.7429 -3.5559 -3.5559 -1.7578 -1.7578 -1.3740 -1.3740 4.9979 4.9979 5.7081 5.7081 5.7308 5.7308 5.7913 5.7913 6.6746 6.6746 6.8799 6.8799 7.3356 7.3356 7.4436 7.4436 7.9835 7.9835 8.1210 8.1210 8.3020 8.3020 10.0046 10.0046 12.2389 12.2389 13.2026 13.2026 13.7364 13.7364 15.1092 15.1092 k = 0.0909 0.1575 0.5832 ( 2568 PWs) bands (ev): -16.7432 -16.7432 -3.5556 -3.5556 -1.7585 -1.7585 -1.3683 -1.3683 5.0142 5.0142 5.7195 5.7195 5.7232 5.7232 5.7831 5.7831 6.6851 6.6851 6.8792 6.8792 7.3018 7.3018 7.3965 7.3965 8.0072 8.0072 8.1212 8.1212 8.2953 8.2953 9.9190 9.9190 12.4193 12.4193 13.3209 13.3209 13.8467 13.8467 15.0768 15.0768 k = 0.0833 0.1443 0.5832 ( 2572 PWs) bands (ev): -16.7436 -16.7436 -3.5553 -3.5553 -1.7591 -1.7591 -1.3628 -1.3628 5.0316 5.0316 5.7097 5.7097 5.7360 5.7360 5.7753 5.7753 6.6946 6.6946 6.8805 6.8805 7.2683 7.2683 7.3507 7.3507 8.0321 8.0321 8.1218 8.1218 8.2894 8.2894 9.8361 9.8361 12.6008 12.6008 13.4443 13.4443 13.9591 13.9591 15.0470 15.0470 k = 0.0758 0.1312 0.5832 ( 2572 PWs) bands (ev): -16.7439 -16.7439 -3.5551 -3.5551 -1.7597 -1.7597 -1.3577 -1.3577 5.0499 5.0499 5.6997 5.6997 5.7450 5.7450 5.7708 5.7708 6.7030 6.7030 6.8836 6.8836 7.2354 7.2354 7.3068 7.3068 8.0575 8.0575 8.1232 8.1232 8.2842 8.2842 9.7564 9.7564 12.7827 12.7827 13.5728 13.5728 14.0731 14.0731 15.0199 15.0199 k = 0.0682 0.1181 0.5832 ( 2568 PWs) bands (ev): -16.7442 -16.7442 -3.5550 -3.5550 -1.7602 -1.7602 -1.3529 -1.3529 5.0687 5.0687 5.6903 5.6903 5.7432 5.7432 5.7762 5.7762 6.7105 6.7105 6.8882 6.8882 7.2029 7.2029 7.2655 7.2655 8.0820 8.0820 8.1264 8.1264 8.2797 8.2797 9.6804 9.6804 12.9642 12.9642 13.7060 13.7060 14.1880 14.1880 14.9955 14.9955 k = 0.0606 0.1050 0.5832 ( 2568 PWs) bands (ev): -16.7444 -16.7444 -3.5548 -3.5548 -1.7607 -1.7607 -1.3485 -1.3485 5.0877 5.0877 5.6815 5.6815 5.7346 5.7346 5.7874 5.7874 6.7172 6.7172 6.8940 6.8940 7.1710 7.1710 7.2277 7.2277 8.1013 8.1013 8.1353 8.1353 8.2758 8.2758 9.6087 9.6087 13.1447 13.1447 13.8434 13.8434 14.3031 14.3031 14.9739 14.9739 k = 0.0530 0.0919 0.5832 ( 2560 PWs) bands (ev): -16.7447 -16.7447 -3.5547 -3.5547 -1.7611 -1.7611 -1.3445 -1.3445 5.1063 5.1063 5.6736 5.6736 5.7242 5.7242 5.7996 5.7996 6.7233 6.7233 6.9007 6.9007 7.1396 7.1396 7.1941 7.1941 8.1105 8.1105 8.1540 8.1540 8.2725 8.2725 9.5419 9.5419 13.3234 13.3234 13.9842 13.9842 14.4167 14.4167 14.9553 14.9553 k = 0.0455 0.0787 0.5832 ( 2568 PWs) bands (ev): -16.7449 -16.7449 -3.5546 -3.5546 -1.7615 -1.7615 -1.3410 -1.3410 5.1242 5.1242 5.6665 5.6665 5.7134 5.7134 5.8113 5.8113 6.7288 6.7288 6.9080 6.9080 7.1090 7.1090 7.1652 7.1652 8.1139 8.1139 8.1778 8.1778 8.2699 8.2699 9.4808 9.4808 13.4996 13.4996 14.1266 14.1266 14.5261 14.5261 14.9402 14.9402 k = 0.0379 0.0656 0.5832 ( 2568 PWs) bands (ev): -16.7451 -16.7451 -3.5545 -3.5545 -1.7618 -1.7618 -1.3380 -1.3380 5.1408 5.1408 5.6604 5.6604 5.7030 5.7030 5.8219 5.8219 6.7339 6.7339 6.9158 6.9158 7.0799 7.0799 7.1408 7.1408 8.1154 8.1154 8.2016 8.2016 8.2680 8.2680 9.4262 9.4262 13.6725 13.6725 14.2674 14.2674 14.6252 14.6252 14.9304 14.9304 k = 0.0303 0.0525 0.5832 ( 2568 PWs) bands (ev): -16.7452 -16.7452 -3.5544 -3.5544 -1.7621 -1.7621 -1.3354 -1.3354 5.1556 5.1556 5.6552 5.6552 5.6935 5.6935 5.8312 5.8312 6.7384 6.7384 6.9240 6.9240 7.0530 7.0530 7.1209 7.1209 8.1163 8.1163 8.2231 8.2231 8.2672 8.2672 9.3793 9.3793 13.8415 13.8415 14.4014 14.4014 14.7000 14.7000 14.9309 14.9309 k = 0.0227 0.0394 0.5832 ( 2572 PWs) bands (ev): -16.7454 -16.7454 -3.5544 -3.5544 -1.7623 -1.7623 -1.3335 -1.3335 5.1678 5.1678 5.6512 5.6512 5.6854 5.6854 5.8387 5.8387 6.7422 6.7422 6.9326 6.9326 7.0290 7.0290 7.1054 7.1054 8.1168 8.1168 8.2400 8.2400 8.2681 8.2681 9.3411 9.3411 14.0060 14.0060 14.5203 14.5203 14.7245 14.7245 14.9496 14.9496 k = 0.0152 0.0262 0.5832 ( 2572 PWs) bands (ev): -16.7454 -16.7454 -3.5544 -3.5544 -1.7625 -1.7625 -1.3320 -1.3320 5.1771 5.1771 5.6483 5.6483 5.6791 5.6791 5.8442 5.8442 6.7451 6.7451 6.9417 6.9417 7.0084 7.0084 7.0943 7.0943 8.1171 8.1171 8.2498 8.2498 8.2722 8.2722 9.3127 9.3127 14.1648 14.1648 14.6134 14.6134 14.6839 14.6839 14.9732 14.9732 k = 0.0076 0.0131 0.5832 ( 2572 PWs) bands (ev): -16.7455 -16.7455 -3.5543 -3.5543 -1.7626 -1.7626 -1.3312 -1.3312 5.1829 5.1829 5.6466 5.6466 5.6752 5.6752 5.8476 5.8476 6.7469 6.7469 6.9507 6.9507 6.9924 6.9924 7.0876 7.0876 8.1173 8.1173 8.2534 8.2534 8.2774 8.2774 9.2953 9.2953 14.3155 14.3155 14.5908 14.5908 14.6725 14.6725 14.9734 14.9734 k = 0.0000 0.0000 0.5832 ( 2572 PWs) bands (ev): -16.7455 -16.7455 -3.5543 -3.5543 -1.7626 -1.7626 -1.3309 -1.3309 5.1848 5.1848 5.6460 5.6460 5.6739 5.6739 5.8488 5.8488 6.7476 6.7476 6.9557 6.9557 6.9851 6.9851 7.0854 7.0854 8.1173 8.1173 8.2542 8.2542 8.2796 8.2796 9.2893 9.2893 14.4295 14.4295 14.4941 14.4941 14.6917 14.6917 14.9711 14.9711 k = 0.5000 0.2887 0.5832 ( 2544 PWs) bands (ev): -16.7353 -16.7353 -3.5667 -3.5667 -1.7485 -1.7485 -1.4822 -1.4822 5.1823 5.1823 5.3415 5.3415 5.6342 5.6342 6.0052 6.0052 6.2462 6.2462 7.2842 7.2842 7.4993 7.4993 7.9482 7.9482 8.1716 8.1716 8.3887 8.3887 9.0118 9.0118 9.5624 9.5624 10.9681 10.9681 11.6052 11.6052 12.5548 12.5548 16.1584 16.1584 k = 0.5000 0.2887 0.5682 ( 2552 PWs) bands (ev): -16.7354 -16.7354 -3.5664 -3.5664 -1.7480 -1.7480 -1.4823 -1.4823 5.1827 5.1827 5.3413 5.3413 5.6344 5.6344 6.0050 6.0050 6.2464 6.2464 7.2838 7.2838 7.4989 7.4989 7.9474 7.9474 8.1710 8.1710 8.3883 8.3883 9.0120 9.0120 9.5567 9.5567 10.9710 10.9710 11.6126 11.6126 12.5569 12.5569 16.1572 16.1572 k = 0.5000 0.2887 0.5532 ( 2552 PWs) bands (ev): -16.7356 -16.7356 -3.5658 -3.5658 -1.7467 -1.7467 -1.4828 -1.4828 5.1841 5.1841 5.3408 5.3408 5.6349 5.6349 6.0042 6.0042 6.2473 6.2473 7.2826 7.2826 7.4978 7.4978 7.9449 7.9449 8.1692 8.1692 8.3873 8.3873 9.0126 9.0126 9.5401 9.5401 10.9795 10.9795 11.6345 11.6345 12.5631 12.5631 16.1537 16.1537 k = 0.5000 0.2887 0.5383 ( 2548 PWs) bands (ev): -16.7359 -16.7359 -3.5648 -3.5648 -1.7445 -1.7445 -1.4835 -1.4835 5.1864 5.1864 5.3398 5.3398 5.6358 5.6358 6.0028 6.0028 6.2487 6.2487 7.2806 7.2806 7.4960 7.4960 7.9408 7.9408 8.1662 8.1662 8.3856 8.3856 9.0136 9.0136 9.5135 9.5135 10.9933 10.9933 11.6704 11.6704 12.5736 12.5736 16.1480 16.1480 k = 0.5000 0.2887 0.5233 ( 2548 PWs) bands (ev): -16.7363 -16.7363 -3.5633 -3.5633 -1.7414 -1.7414 -1.4845 -1.4845 5.1897 5.1897 5.3384 5.3384 5.6370 5.6370 6.0010 6.0010 6.2507 6.2507 7.2778 7.2778 7.4934 7.4934 7.9351 7.9351 8.1622 8.1622 8.3833 8.3833 9.0149 9.0149 9.4782 9.4782 11.0118 11.0118 11.7194 11.7194 12.5880 12.5880 16.1400 16.1400 k = 0.5000 0.2887 0.5084 ( 2552 PWs) bands (ev): -16.7369 -16.7369 -3.5615 -3.5615 -1.7375 -1.7375 -1.4858 -1.4858 5.1937 5.1937 5.3366 5.3366 5.6386 5.6386 5.9986 5.9986 6.2532 6.2532 7.2741 7.2741 7.4901 7.4901 7.9279 7.9279 8.1572 8.1572 8.3804 8.3804 9.0163 9.0163 9.4359 9.4359 11.0347 11.0347 11.7801 11.7801 12.6063 12.6063 16.1297 16.1297 k = 0.5000 0.2887 0.4934 ( 2552 PWs) bands (ev): -16.7376 -16.7376 -3.5593 -3.5593 -1.7328 -1.7328 -1.4873 -1.4873 5.1986 5.1986 5.3345 5.3345 5.6406 5.6406 5.9958 5.9958 6.2563 6.2563 7.2695 7.2695 7.4860 7.4860 7.9191 7.9191 8.1515 8.1515 8.3769 8.3769 9.0174 9.0174 9.3884 9.3884 11.0614 11.0614 11.8512 11.8512 12.6284 12.6284 16.1173 16.1173 k = 0.5000 0.2887 0.4785 ( 2552 PWs) bands (ev): -16.7384 -16.7384 -3.5567 -3.5567 -1.7272 -1.7272 -1.4890 -1.4890 5.2043 5.2043 5.3320 5.3320 5.6429 5.6429 5.9924 5.9924 6.2599 6.2599 7.2639 7.2639 7.4813 7.4813 7.9090 7.9090 8.1452 8.1452 8.3730 8.3730 9.0178 9.0178 9.3375 9.3375 11.0918 11.0918 11.9312 11.9312 12.6539 12.6539 16.1026 16.1026 k = 0.5000 0.2887 0.4635 ( 2556 PWs) bands (ev): -16.7393 -16.7393 -3.5539 -3.5539 -1.7210 -1.7210 -1.4909 -1.4909 5.2106 5.2106 5.3291 5.3291 5.6456 5.6456 5.9886 5.9886 6.2641 6.2641 7.2573 7.2573 7.4758 7.4758 7.8974 7.8974 8.1384 8.1384 8.3686 8.3686 9.0163 9.0163 9.2856 9.2856 11.1257 11.1257 12.0185 12.0185 12.6827 12.6827 16.0850 16.0850 k = 0.5000 0.2887 0.4486 ( 2554 PWs) bands (ev): -16.7403 -16.7403 -3.5507 -3.5507 -1.7140 -1.7140 -1.4928 -1.4928 5.2176 5.2176 5.3259 5.3259 5.6487 5.6487 5.9843 5.9843 6.2688 6.2688 7.2496 7.2496 7.4697 7.4697 7.8847 7.8847 8.1315 8.1315 8.3638 8.3638 9.0110 9.0110 9.2355 9.2355 11.1629 11.1629 12.1117 12.1117 12.7145 12.7145 16.0609 16.0609 k = 0.5000 0.2887 0.4336 ( 2558 PWs) bands (ev): -16.7414 -16.7414 -3.5473 -3.5473 -1.7063 -1.7063 -1.4948 -1.4948 5.2251 5.2251 5.3223 5.3223 5.6522 5.6522 5.9796 5.9796 6.2741 6.2741 7.2408 7.2408 7.4629 7.4629 7.8708 7.8708 8.1245 8.1245 8.3586 8.3586 8.9984 8.9984 9.1915 9.1915 11.2035 11.2035 12.2093 12.2093 12.7490 12.7490 16.0044 16.0044 k = 0.5000 0.2887 0.4187 ( 2556 PWs) bands (ev): -16.7426 -16.7426 -3.5437 -3.5437 -1.6981 -1.6981 -1.4967 -1.4967 5.2331 5.2331 5.3184 5.3184 5.6560 5.6560 5.9745 5.9745 6.2798 6.2798 7.2308 7.2308 7.4555 7.4555 7.8560 7.8560 8.1177 8.1177 8.3532 8.3532 8.9740 8.9740 9.1590 9.1590 11.2472 11.2472 12.3098 12.3098 12.7861 12.7861 15.9065 15.9065 k = 0.5000 0.2887 0.4037 ( 2552 PWs) bands (ev): -16.7439 -16.7439 -3.5399 -3.5399 -1.6895 -1.6895 -1.4985 -1.4985 5.2415 5.2415 5.3142 5.3142 5.6602 5.6602 5.9690 5.9690 6.2861 6.2861 7.2197 7.2197 7.4475 7.4475 7.8404 7.8404 8.1112 8.1112 8.3473 8.3473 8.9359 8.9359 9.1404 9.1404 11.2941 11.2941 12.4116 12.4116 12.8254 12.8254 15.8045 15.8045 k = 0.5000 0.2887 0.3888 ( 2556 PWs) bands (ev): -16.7452 -16.7452 -3.5360 -3.5360 -1.6805 -1.6805 -1.5000 -1.5000 5.2502 5.2502 5.3097 5.3097 5.6648 5.6648 5.9631 5.9631 6.2929 6.2929 7.2073 7.2073 7.4391 7.4391 7.8241 7.8241 8.1052 8.1052 8.3412 8.3412 8.8872 8.8872 9.1328 9.1328 11.3441 11.3441 12.5132 12.5132 12.8668 12.8668 15.7072 15.7072 k = 0.5000 0.2887 0.3738 ( 2564 PWs) bands (ev): -16.7466 -16.7466 -3.5320 -3.5320 -1.6714 -1.6714 -1.5011 -1.5011 5.2591 5.2591 5.3050 5.3050 5.6697 5.6697 5.9569 5.9569 6.3001 6.3001 7.1936 7.1936 7.4303 7.4303 7.8075 7.8075 8.0998 8.0998 8.3346 8.3346 8.8325 8.8325 9.1322 9.1322 11.3970 11.3970 12.6128 12.6128 12.9100 12.9100 15.6173 15.6173 k = 0.5000 0.2887 0.3589 ( 2564 PWs) bands (ev): -16.7481 -16.7481 -3.5279 -3.5279 -1.6623 -1.6623 -1.5017 -1.5017 5.2681 5.2681 5.3002 5.3002 5.6749 5.6749 5.9504 5.9504 6.3078 6.3078 7.1788 7.1788 7.4211 7.4211 7.7906 7.7906 8.0950 8.0950 8.3276 8.3276 8.7751 8.7751 9.1356 9.1356 11.4529 11.4529 12.7088 12.7088 12.9548 12.9548 15.5370 15.5370 k = 0.5000 0.2887 0.3439 ( 2560 PWs) bands (ev): -16.7496 -16.7496 -3.5238 -3.5238 -1.6535 -1.6535 -1.5014 -1.5014 5.2765 5.2765 5.2956 5.2956 5.6804 5.6804 5.9436 5.9436 6.3160 6.3160 7.1629 7.1629 7.4116 7.4116 7.7737 7.7737 8.0909 8.0909 8.3199 8.3199 8.7169 8.7169 9.1415 9.1415 11.5114 11.5114 12.7990 12.7990 13.0011 13.0011 15.4680 15.4680 k = 0.5000 0.2887 0.3290 ( 2560 PWs) bands (ev): -16.7512 -16.7512 -3.5197 -3.5197 -1.6453 -1.6453 -1.5001 -1.5001 5.2821 5.2821 5.2938 5.2938 5.6862 5.6862 5.9366 5.9366 6.3246 6.3246 7.1460 7.1460 7.4018 7.4018 7.7570 7.7570 8.0874 8.0874 8.3114 8.3114 8.6591 8.6591 9.1490 9.1490 11.5726 11.5726 12.8817 12.8817 13.0485 13.0485 15.4121 15.4121 k = 0.5000 0.2887 0.3140 ( 2560 PWs) bands (ev): -16.7527 -16.7527 -3.5156 -3.5156 -1.6378 -1.6378 -1.4975 -1.4975 5.2802 5.2802 5.2993 5.2993 5.6923 5.6923 5.9293 5.9293 6.3336 6.3336 7.1282 7.1282 7.3919 7.3919 7.7407 7.7407 8.0847 8.0847 8.3016 8.3016 8.6029 8.6029 9.1576 9.1576 11.6361 11.6361 12.9553 12.9553 13.0963 13.0963 15.3707 15.3707 k = 0.5000 0.2887 0.2991 ( 2560 PWs) bands (ev): -16.7543 -16.7543 -3.5116 -3.5116 -1.6315 -1.6315 -1.4935 -1.4935 5.2751 5.2751 5.3077 5.3077 5.6986 5.6986 5.9220 5.9220 6.3429 6.3429 7.1096 7.1096 7.3820 7.3820 7.7248 7.7248 8.0826 8.0826 8.2898 8.2898 8.5494 8.5494 9.1669 9.1669 11.7019 11.7019 13.0193 13.0193 13.1432 13.1432 15.3450 15.3450 k = 0.5000 0.2887 0.2841 ( 2556 PWs) bands (ev): -16.7559 -16.7559 -3.5077 -3.5077 -1.6264 -1.6264 -1.4879 -1.4879 5.2694 5.2694 5.3165 5.3165 5.7050 5.7050 5.9145 5.9145 6.3526 6.3526 7.0904 7.0904 7.3720 7.3720 7.7095 7.7095 8.0809 8.0809 8.2752 8.2752 8.4998 8.4998 9.1768 9.1768 11.7696 11.7696 13.0738 13.0738 13.1874 13.1874 15.3353 15.3353 k = 0.5000 0.2887 0.2691 ( 2566 PWs) bands (ev): -16.7575 -16.7575 -3.5039 -3.5039 -1.6226 -1.6226 -1.4806 -1.4806 5.2633 5.2633 5.3253 5.3253 5.7115 5.7115 5.9069 5.9069 6.3626 6.3626 7.0708 7.0708 7.3621 7.3621 7.6950 7.6950 8.0796 8.0796 8.2564 8.2564 8.4559 8.4559 9.1871 9.1871 11.8391 11.8391 13.1191 13.1191 13.2275 13.2275 15.3412 15.3412 k = 0.5000 0.2887 0.2542 ( 2562 PWs) bands (ev): -16.7590 -16.7590 -3.5003 -3.5003 -1.6202 -1.6202 -1.4720 -1.4720 5.2572 5.2572 5.3339 5.3339 5.7181 5.7181 5.8992 5.8992 6.3729 6.3729 7.0508 7.0508 7.3523 7.3523 7.6812 7.6812 8.0783 8.0783 8.2324 8.2324 8.4192 8.4192 9.1976 9.1976 11.9099 11.9099 13.1549 13.1549 13.2637 13.2637 15.3608 15.3608 k = 0.5000 0.2887 0.2392 ( 2562 PWs) bands (ev): -16.7606 -16.7606 -3.4968 -3.4968 -1.6188 -1.6188 -1.4621 -1.4621 5.2510 5.2510 5.3423 5.3423 5.7248 5.7248 5.8916 5.8916 6.3834 6.3834 7.0308 7.0308 7.3429 7.3429 7.6683 7.6683 8.0764 8.0764 8.2032 8.2032 8.3905 8.3905 9.2082 9.2082 11.9818 11.9818 13.1798 13.1798 13.2977 13.2977 15.3911 15.3911 k = 0.5000 0.2887 0.2243 ( 2556 PWs) bands (ev): -16.7621 -16.7621 -3.4935 -3.4935 -1.6184 -1.6184 -1.4512 -1.4512 5.2448 5.2448 5.3504 5.3504 5.7313 5.7313 5.8841 5.8841 6.3940 6.3940 7.0108 7.0108 7.3338 7.3338 7.6561 7.6561 8.0724 8.0724 8.1712 8.1712 8.3690 8.3690 9.2188 9.2188 12.0545 12.0545 13.1932 13.1932 13.3313 13.3313 15.4277 15.4277 k = 0.5000 0.2887 0.2093 ( 2556 PWs) bands (ev): -16.7635 -16.7635 -3.4904 -3.4904 -1.6187 -1.6187 -1.4397 -1.4397 5.2386 5.2386 5.3581 5.3581 5.7378 5.7378 5.8766 5.8766 6.4048 6.4048 6.9910 6.9910 7.3253 7.3253 7.6447 7.6447 8.0629 8.0629 8.1419 8.1419 8.3530 8.3530 9.2293 9.2293 12.1274 12.1274 13.1962 13.1962 13.3649 13.3649 15.4653 15.4653 k = 0.5000 0.2887 0.1944 ( 2548 PWs) bands (ev): -16.7649 -16.7649 -3.4875 -3.4875 -1.6196 -1.6196 -1.4278 -1.4278 5.2326 5.2326 5.3655 5.3655 5.7441 5.7441 5.8693 5.8693 6.4156 6.4156 6.9716 6.9716 7.3173 7.3173 7.6339 7.6339 8.0423 8.0423 8.1223 8.1223 8.3407 8.3407 9.2396 9.2396 12.2002 12.2002 13.1908 13.1908 13.3982 13.3982 15.4988 15.4988 k = 0.5000 0.2887 0.1794 ( 2548 PWs) bands (ev): -16.7662 -16.7662 -3.4848 -3.4848 -1.6208 -1.6208 -1.4158 -1.4158 5.2268 5.2268 5.3726 5.3726 5.7502 5.7502 5.8622 5.8622 6.4263 6.4263 6.9527 6.9527 7.3102 7.3102 7.6238 7.6238 8.0111 8.0111 8.1138 8.1138 8.3310 8.3310 9.2496 9.2496 12.2724 12.2724 13.1791 13.1791 13.4306 13.4306 15.5245 15.5245 k = 0.5000 0.2887 0.1645 ( 2556 PWs) bands (ev): -16.7675 -16.7675 -3.4823 -3.4823 -1.6223 -1.6223 -1.4040 -1.4040 5.2212 5.2212 5.3792 5.3792 5.7561 5.7561 5.8553 5.8553 6.4370 6.4370 6.9344 6.9344 7.3038 7.3038 7.6143 7.6143 7.9753 7.9753 8.1112 8.1112 8.3231 8.3231 9.2592 9.2592 12.3433 12.3433 13.1633 13.1633 13.4615 13.4615 15.5409 15.5409 k = 0.5000 0.2887 0.1495 ( 2560 PWs) bands (ev): -16.7687 -16.7687 -3.4800 -3.4800 -1.6239 -1.6239 -1.3925 -1.3925 5.2158 5.2158 5.3853 5.3853 5.7617 5.7617 5.8488 5.8488 6.4475 6.4475 6.9170 6.9170 7.2983 7.2983 7.6051 7.6051 7.9389 7.9389 8.1112 8.1112 8.3164 8.3164 9.2683 9.2683 12.4123 12.4123 13.1448 13.1448 13.4905 13.4905 15.5491 15.5491 k = 0.5000 0.2887 0.1346 ( 2560 PWs) bands (ev): -16.7698 -16.7698 -3.4779 -3.4779 -1.6256 -1.6256 -1.3815 -1.3815 5.2108 5.2108 5.3910 5.3910 5.7670 5.7670 5.8425 5.8425 6.4576 6.4576 6.9004 6.9004 7.2938 7.2938 7.5963 7.5963 7.9039 7.9039 8.1124 8.1124 8.3106 8.3106 9.2768 9.2768 12.4788 12.4788 13.1251 13.1251 13.5174 13.5174 15.5513 15.5513 k = 0.5000 0.2887 0.1196 ( 2562 PWs) bands (ev): -16.7708 -16.7708 -3.4761 -3.4761 -1.6272 -1.6272 -1.3712 -1.3712 5.2062 5.2062 5.3962 5.3962 5.7719 5.7719 5.8367 5.8367 6.4674 6.4674 6.8850 6.8850 7.2902 7.2902 7.5878 7.5878 7.8715 7.8715 8.1141 8.1141 8.3056 8.3056 9.2847 9.2847 12.5420 12.5420 13.1051 13.1051 13.5420 13.5420 15.5496 15.5496 k = 0.5000 0.2887 0.1047 ( 2560 PWs) bands (ev): -16.7717 -16.7717 -3.4745 -3.4745 -1.6288 -1.6288 -1.3618 -1.3618 5.2019 5.2019 5.4008 5.4008 5.7765 5.7765 5.8312 5.8312 6.4766 6.4766 6.8707 6.8707 7.2876 7.2876 7.5795 7.5795 7.8421 7.8421 8.1161 8.1161 8.3013 8.3013 9.2919 9.2919 12.6011 12.6011 13.0857 13.0857 13.5640 13.5640 15.5459 15.5459 k = 0.5000 0.2887 0.0897 ( 2556 PWs) bands (ev): -16.7725 -16.7725 -3.4731 -3.4731 -1.6302 -1.6302 -1.3534 -1.3534 5.1982 5.1982 5.4049 5.4049 5.7807 5.7807 5.8262 5.8262 6.4851 6.4851 6.8578 6.8578 7.2858 7.2858 7.5714 7.5714 7.8163 7.8163 8.1181 8.1181 8.2976 8.2976 9.2982 9.2982 12.6553 12.6553 13.0674 13.0674 13.5833 13.5833 15.5413 15.5413 k = 0.5000 0.2887 0.0748 ( 2552 PWs) bands (ev): -16.7731 -16.7731 -3.4719 -3.4719 -1.6315 -1.6315 -1.3460 -1.3460 5.1949 5.1949 5.4085 5.4085 5.7845 5.7845 5.8217 5.8217 6.4928 6.4928 6.8465 6.8465 7.2848 7.2848 7.5638 7.5638 7.7944 7.7944 8.1200 8.1200 8.2944 8.2944 9.3037 9.3037 12.7037 12.7037 13.0507 13.0507 13.5998 13.5998 15.5365 15.5365 k = 0.5000 0.2887 0.0598 ( 2554 PWs) bands (ev): -16.7737 -16.7737 -3.4709 -3.4709 -1.6325 -1.6325 -1.3399 -1.3399 5.1922 5.1922 5.4114 5.4114 5.7880 5.7880 5.8176 5.8176 6.4994 6.4994 6.8369 6.8369 7.2843 7.2843 7.5567 7.5567 7.7766 7.7766 8.1218 8.1218 8.2918 8.2918 9.3083 9.3083 12.7454 12.7454 13.0359 13.0359 13.6135 13.6135 15.5322 15.5322 k = 0.5000 0.2887 0.0449 ( 2546 PWs) bands (ev): -16.7741 -16.7741 -3.4702 -3.4702 -1.6334 -1.6334 -1.3350 -1.3350 5.1901 5.1901 5.4137 5.4137 5.7910 5.7910 5.8140 5.8140 6.5048 6.5048 6.8292 6.8292 7.2843 7.2843 7.5506 7.5506 7.7628 7.7628 8.1232 8.1232 8.2898 8.2898 9.3119 9.3119 12.7795 12.7795 13.0236 13.0236 13.6241 13.6241 15.5286 15.5286 k = 0.5000 0.2887 0.0299 ( 2550 PWs) bands (ev): -16.7744 -16.7744 -3.4697 -3.4697 -1.6340 -1.6340 -1.3315 -1.3315 5.1885 5.1885 5.4153 5.4153 5.7936 5.7936 5.8110 5.8110 6.5088 6.5088 6.8235 6.8235 7.2845 7.2845 7.5459 7.5459 7.7531 7.7531 8.1243 8.1243 8.2883 8.2883 9.3145 9.3145 12.8050 12.8050 13.0140 13.0140 13.6318 13.6318 15.5258 15.5259 k = 0.5000 0.2887 0.0150 ( 2538 PWs) bands (ev): -16.7746 -16.7746 -3.4693 -3.4693 -1.6344 -1.6344 -1.3294 -1.3294 5.1876 5.1876 5.4163 5.4163 5.7956 5.7956 5.8089 5.8089 6.5113 6.5113 6.8200 6.8200 7.2847 7.2847 7.5428 7.5428 7.7473 7.7473 8.1249 8.1249 8.2874 8.2874 9.3160 9.3160 12.8210 12.8210 13.0078 13.0078 13.6364 13.6364 15.5242 15.5242 k = 0.5000 0.2887-0.0000 ( 2534 PWs) bands (ev): -16.7747 -16.7747 -3.4692 -3.4692 -1.6345 -1.6345 -1.3287 -1.3287 5.1873 5.1873 5.4167 5.4167 5.7964 5.7964 5.8080 5.8080 6.5121 6.5121 6.8189 6.8189 7.2847 7.2847 7.5418 7.5418 7.7454 7.7454 8.1251 8.1251 8.2871 8.2871 9.3166 9.3166 12.8265 12.8265 13.0056 13.0056 13.6379 13.6379 15.5236 15.5236 k = 0.3333 0.5774-0.0000 ( 2526 PWs) bands (ev): -16.7729 -16.7729 -3.4749 -3.4749 -1.6382 -1.6382 -1.3625 -1.3625 5.1433 5.1433 5.3235 5.3235 5.8317 5.8317 5.9426 5.9426 6.2846 6.2846 7.0437 7.0437 7.1824 7.1824 7.3621 7.3621 8.1963 8.1963 8.7378 8.7378 8.9275 8.9275 9.1261 9.1261 10.0322 10.0322 14.0556 14.0556 14.6075 14.6075 14.7236 14.7236 k = 0.3333 0.5774 0.0150 ( 2520 PWs) bands (ev): -16.7728 -16.7728 -3.4750 -3.4750 -1.6380 -1.6380 -1.3633 -1.3633 5.1436 5.1436 5.3236 5.3236 5.8316 5.8316 5.9423 5.9423 6.2851 6.2851 7.0442 7.0442 7.1825 7.1825 7.3628 7.3628 8.1961 8.1961 8.7366 8.7366 8.9279 8.9279 9.1249 9.1249 10.0356 10.0356 14.0578 14.0578 14.5928 14.5928 14.7098 14.7098 k = 0.3333 0.5774 0.0299 ( 2520 PWs) bands (ev): -16.7726 -16.7726 -3.4753 -3.4753 -1.6374 -1.6374 -1.3655 -1.3655 5.1448 5.1448 5.3238 5.3238 5.8314 5.8314 5.9415 5.9415 6.2866 6.2866 7.0457 7.0457 7.1827 7.1827 7.3649 7.3649 8.1955 8.1955 8.7333 8.7333 8.9289 8.9289 9.1212 9.1212 10.0457 10.0457 14.0642 14.0642 14.5518 14.5518 14.6709 14.6709 k = 0.3333 0.5774 0.0449 ( 2520 PWs) bands (ev): -16.7723 -16.7723 -3.4758 -3.4758 -1.6364 -1.6364 -1.3692 -1.3692 5.1467 5.1467 5.3242 5.3242 5.8311 5.8311 5.9401 5.9401 6.2891 6.2891 7.0482 7.0482 7.1831 7.1831 7.3685 7.3685 8.1945 8.1945 8.7277 8.7277 8.9304 8.9304 9.1149 9.1149 10.0625 10.0625 14.0747 14.0747 14.4913 14.4913 14.6130 14.6130 k = 0.3333 0.5774 0.0598 ( 2520 PWs) bands (ev): -16.7719 -16.7719 -3.4766 -3.4766 -1.6350 -1.6350 -1.3743 -1.3743 5.1493 5.1493 5.3247 5.3247 5.8307 5.8307 5.9382 5.9382 6.2926 6.2926 7.0518 7.0518 7.1837 7.1837 7.3735 7.3735 8.1931 8.1931 8.7202 8.7202 8.9324 8.9324 9.1063 9.1063 10.0859 10.0859 14.0885 14.0885 14.4179 14.4179 14.5428 14.5428 k = 0.3333 0.5774 0.0748 ( 2523 PWs) bands (ev): -16.7713 -16.7713 -3.4775 -3.4775 -1.6333 -1.6333 -1.3808 -1.3808 5.1527 5.1527 5.3253 5.3253 5.8301 5.8301 5.9358 5.9358 6.2971 6.2971 7.0565 7.0565 7.1844 7.1844 7.3800 7.3800 8.1912 8.1912 8.7109 8.7109 8.9348 8.9348 9.0953 9.0953 10.1157 10.1157 14.1044 14.1044 14.3361 14.3361 14.4663 14.4663 k = 0.3333 0.5774 0.0897 ( 2523 PWs) bands (ev): -16.7707 -16.7707 -3.4787 -3.4787 -1.6312 -1.6312 -1.3886 -1.3886 5.1567 5.1567 5.3261 5.3261 5.8294 5.8294 5.9327 5.9327 6.3025 6.3025 7.0623 7.0623 7.1853 7.1853 7.3879 7.3879 8.1890 8.1890 8.7000 8.7000 8.9374 8.9374 9.0821 9.0821 10.1519 10.1519 14.1184 14.1184 14.2491 14.2491 14.3903 14.3903 k = 0.3333 0.5774 0.1047 ( 2523 PWs) bands (ev): -16.7699 -16.7699 -3.4801 -3.4801 -1.6287 -1.6287 -1.3976 -1.3976 5.1614 5.1614 5.3270 5.3270 5.8286 5.8286 5.9291 5.9291 6.3087 6.3087 7.0694 7.0694 7.1864 7.1864 7.3973 7.3973 8.1862 8.1862 8.6877 8.6877 8.9401 8.9401 9.0666 9.0666 10.1942 10.1942 14.1198 14.1198 14.1588 14.1588 14.3279 14.3279 k = 0.3333 0.5774 0.1196 ( 2517 PWs) bands (ev): -16.7690 -16.7690 -3.4817 -3.4817 -1.6259 -1.6259 -1.4078 -1.4078 5.1666 5.1666 5.3280 5.3280 5.8277 5.8277 5.9249 5.9249 6.3157 6.3157 7.0777 7.0777 7.1877 7.1877 7.4081 7.4081 8.1831 8.1831 8.6741 8.6741 8.9428 8.9428 9.0491 9.0491 10.2423 10.2423 14.0665 14.0665 14.0877 14.0877 14.3011 14.3011 k = 0.3333 0.5774 0.1346 ( 2553 PWs) bands (ev): -16.7680 -16.7680 -3.4835 -3.4835 -1.6227 -1.6227 -1.4190 -1.4190 5.1724 5.1724 5.3291 5.3291 5.8266 5.8266 5.9201 5.9201 6.3235 6.3235 7.0872 7.0872 7.1893 7.1893 7.4204 7.4204 8.1794 8.1794 8.6595 8.6595 8.9455 8.9455 9.0296 9.0296 10.2962 10.2962 13.9730 13.9730 14.0197 14.0197 14.3133 14.3133 k = 0.3333 0.5774 0.1495 ( 2559 PWs) bands (ev): -16.7670 -16.7670 -3.4856 -3.4856 -1.6193 -1.6193 -1.4311 -1.4311 5.1786 5.1786 5.3303 5.3303 5.8255 5.8255 5.9147 5.9147 6.3320 6.3320 7.0981 7.0981 7.1913 7.1913 7.4342 7.4342 8.1752 8.1752 8.6440 8.6440 8.9481 8.9481 9.0084 9.0084 10.3554 10.3554 13.8788 13.8788 13.9342 13.9342 14.3467 14.3467 k = 0.3333 0.5774 0.1645 ( 2559 PWs) bands (ev): -16.7658 -16.7658 -3.4878 -3.4878 -1.6156 -1.6156 -1.4441 -1.4441 5.1853 5.1853 5.3315 5.3315 5.8243 5.8243 5.9087 5.9087 6.3411 6.3411 7.1102 7.1102 7.1936 7.1936 7.4495 7.4495 8.1705 8.1705 8.6279 8.6279 8.9506 8.9506 8.9854 8.9854 10.4198 10.4198 13.7843 13.7843 13.8419 13.8419 14.3910 14.3910 k = 0.3333 0.5774 0.1794 ( 2559 PWs) bands (ev): -16.7646 -16.7646 -3.4903 -3.4903 -1.6116 -1.6116 -1.4578 -1.4578 5.1923 5.1923 5.3328 5.3328 5.8229 5.8229 5.9022 5.9022 6.3508 6.3508 7.1233 7.1233 7.1965 7.1965 7.4663 7.4663 8.1652 8.1652 8.6113 8.6113 8.9530 8.9530 8.9610 8.9610 10.4889 10.4889 13.6898 13.6898 13.7466 13.7466 14.4427 14.4427 k = 0.3333 0.5774 0.1944 ( 2559 PWs) bands (ev): -16.7632 -16.7632 -3.4929 -3.4929 -1.6074 -1.6074 -1.4721 -1.4721 5.1997 5.1997 5.3341 5.3341 5.8215 5.8215 5.8951 5.8951 6.3609 6.3609 7.1373 7.1373 7.2002 7.2002 7.4846 7.4846 8.1593 8.1593 8.5945 8.5945 8.9352 8.9352 8.9553 8.9553 10.5624 10.5624 13.5956 13.5956 13.6500 13.6500 14.5002 14.5002 k = 0.3333 0.5774 0.2093 ( 2559 PWs) bands (ev): -16.7619 -16.7619 -3.4958 -3.4958 -1.6029 -1.6029 -1.4868 -1.4868 5.2073 5.2073 5.3354 5.3354 5.8200 5.8200 5.8876 5.8876 6.3714 6.3714 7.1516 7.1516 7.2054 7.2054 7.5043 7.5043 8.1526 8.1526 8.5776 8.5776 8.9082 8.9082 8.9574 8.9574 10.6401 10.6401 13.5017 13.5017 13.5531 13.5531 14.5628 14.5628 k = 0.3333 0.5774 0.2243 ( 2553 PWs) bands (ev): -16.7604 -16.7604 -3.4988 -3.4988 -1.5983 -1.5983 -1.5019 -1.5019 5.2151 5.2151 5.3368 5.3368 5.8184 5.8184 5.8796 5.8796 6.3822 6.3822 7.1653 7.1653 7.2128 7.2128 7.5255 7.5255 8.1452 8.1452 8.5609 8.5609 8.8803 8.8803 8.9594 8.9594 10.7214 10.7214 13.4085 13.4085 13.4564 13.4564 14.6299 14.6299 k = 0.3333 0.5774 0.2392 ( 2553 PWs) bands (ev): -16.7589 -16.7589 -3.5021 -3.5021 -1.5935 -1.5935 -1.5173 -1.5173 5.2230 5.2230 5.3382 5.3382 5.8168 5.8168 5.8713 5.8713 6.3932 6.3932 7.1769 7.1769 7.2237 7.2237 7.5480 7.5480 8.1370 8.1370 8.5446 8.5446 8.8515 8.8515 8.9613 8.9613 10.8059 10.8059 13.3160 13.3160 13.3603 13.3603 14.7014 14.7014 k = 0.3333 0.5774 0.2542 ( 2553 PWs) bands (ev): -16.7574 -16.7574 -3.5055 -3.5055 -1.5887 -1.5887 -1.5327 -1.5327 5.2310 5.2310 5.3395 5.3395 5.8151 5.8151 5.8626 5.8626 6.4043 6.4043 7.1859 7.1859 7.2388 7.2388 7.5719 7.5719 8.1280 8.1280 8.5290 8.5290 8.8222 8.8222 8.9630 8.9630 10.8933 10.8933 13.2245 13.2245 13.2651 13.2651 14.7768 14.7768 k = 0.3333 0.5774 0.2691 ( 2553 PWs) bands (ev): -16.7559 -16.7559 -3.5090 -3.5090 -1.5837 -1.5837 -1.5482 -1.5482 5.2390 5.2390 5.3408 5.3408 5.8134 5.8134 5.8536 5.8536 6.4155 6.4155 7.1928 7.1928 7.2574 7.2574 7.5970 7.5970 8.1180 8.1180 8.5142 8.5142 8.7924 8.7924 8.9646 8.9646 10.9830 10.9830 13.1340 13.1340 13.1710 13.1710 14.8559 14.8559 k = 0.3333 0.5774 0.2841 ( 2553 PWs) bands (ev): -16.7543 -16.7543 -3.5127 -3.5127 -1.5786 -1.5786 -1.5635 -1.5635 5.2470 5.2470 5.3421 5.3421 5.8117 5.8117 5.8444 5.8444 6.4267 6.4267 7.1983 7.1983 7.2785 7.2785 7.6233 7.6233 8.1070 8.1070 8.5004 8.5004 8.7625 8.7625 8.9661 8.9661 11.0744 11.0744 13.0447 13.0447 13.0785 13.0785 14.9384 14.9384 k = 0.3333 0.5774 0.2991 ( 2553 PWs) bands (ev): -16.7528 -16.7528 -3.5165 -3.5165 -1.5786 -1.5786 -1.5736 -1.5736 5.2550 5.2550 5.3434 5.3434 5.8099 5.8099 5.8351 5.8351 6.4378 6.4378 7.2033 7.2033 7.3012 7.3012 7.6507 7.6507 8.0951 8.0951 8.4880 8.4880 8.7325 8.7325 8.9675 8.9675 11.1672 11.1672 12.9569 12.9569 12.9878 12.9878 15.0239 15.0239 k = 0.3333 0.5774 0.3140 ( 2553 PWs) bands (ev): -16.7512 -16.7512 -3.5204 -3.5204 -1.5935 -1.5935 -1.5685 -1.5685 5.2628 5.2628 5.3446 5.3446 5.8082 5.8082 5.8257 5.8257 6.4487 6.4487 7.2080 7.2080 7.3251 7.3251 7.6789 7.6789 8.0822 8.0822 8.4769 8.4769 8.7026 8.7026 8.9688 8.9688 11.2605 11.2605 12.8707 12.8707 12.8993 12.8993 15.1121 15.1121 k = 0.3333 0.5774 0.3290 ( 2553 PWs) bands (ev): -16.7497 -16.7497 -3.5243 -3.5243 -1.6079 -1.6079 -1.5635 -1.5635 5.2704 5.2704 5.3457 5.3457 5.8065 5.8065 5.8163 5.8163 6.4593 6.4593 7.2126 7.2126 7.3497 7.3497 7.7079 7.7079 8.0684 8.0684 8.4674 8.4674 8.6731 8.6731 8.9700 8.9700 11.3538 11.3538 12.7864 12.7864 12.8133 12.8133 15.2025 15.2025 k = 0.3333 0.5774 0.3439 ( 2547 PWs) bands (ev): -16.7481 -16.7481 -3.5283 -3.5283 -1.6218 -1.6218 -1.5585 -1.5585 5.2778 5.2778 5.3468 5.3468 5.8048 5.8048 5.8070 5.8070 6.4697 6.4697 7.2172 7.2172 7.3746 7.3746 7.7375 7.7375 8.0538 8.0538 8.4595 8.4595 8.6441 8.6441 8.9711 8.9711 11.4463 11.4463 12.7042 12.7042 12.7304 12.7304 15.2947 15.2947 k = 0.3333 0.5774 0.3589 ( 2550 PWs) bands (ev): -16.7466 -16.7466 -3.5323 -3.5323 -1.6352 -1.6352 -1.5537 -1.5537 5.2850 5.2850 5.3479 5.3479 5.7978 5.7978 5.8032 5.8032 6.4797 6.4797 7.2220 7.2220 7.3997 7.3997 7.7675 7.7675 8.0385 8.0385 8.4533 8.4533 8.6158 8.6158 8.9721 8.9721 11.5370 11.5370 12.6244 12.6244 12.6513 12.6513 15.3881 15.3881 k = 0.3333 0.5774 0.3738 ( 2550 PWs) bands (ev): -16.7452 -16.7452 -3.5362 -3.5362 -1.6480 -1.6480 -1.5490 -1.5490 5.2919 5.2919 5.3488 5.3488 5.7889 5.7889 5.8015 5.8015 6.4893 6.4893 7.2268 7.2268 7.4245 7.4245 7.7977 7.7977 8.0227 8.0227 8.4487 8.4487 8.5884 8.5884 8.9730 8.9730 11.6247 11.6247 12.5472 12.5472 12.5766 12.5766 15.4820 15.4820 k = 0.3333 0.5774 0.3888 ( 2556 PWs) bands (ev): -16.7438 -16.7438 -3.5401 -3.5401 -1.6601 -1.6601 -1.5444 -1.5444 5.2985 5.2985 5.3497 5.3497 5.7803 5.7803 5.8000 5.8000 6.4985 6.4985 7.2317 7.2317 7.4488 7.4488 7.8278 7.8278 8.0066 8.0066 8.4457 8.4457 8.5621 8.5621 8.9738 8.9738 11.7081 11.7081 12.4731 12.4731 12.5076 12.5076 15.5758 15.5758 k = 0.3333 0.5774 0.4037 ( 2556 PWs) bands (ev): -16.7425 -16.7425 -3.5438 -3.5438 -1.6715 -1.6715 -1.5401 -1.5401 5.3047 5.3047 5.3505 5.3505 5.7720 5.7720 5.7985 5.7985 6.5071 6.5071 7.2366 7.2366 7.4724 7.4724 7.8575 7.8575 7.9904 7.9904 8.4442 8.4442 8.5370 8.5370 8.9746 8.9746 11.7850 11.7850 12.4024 12.4024 12.4461 12.4461 15.6684 15.6684 k = 0.3333 0.5774 0.4187 ( 2559 PWs) bands (ev): -16.7412 -16.7412 -3.5475 -3.5475 -1.6821 -1.6821 -1.5360 -1.5360 5.3106 5.3106 5.3513 5.3513 5.7641 5.7641 5.7972 5.7972 6.5152 6.5152 7.2416 7.2416 7.4950 7.4950 7.8866 7.8866 7.9742 7.9742 8.4440 8.4440 8.5132 8.5132 8.9752 8.9752 11.8524 11.8524 12.3353 12.3353 12.3947 12.3947 15.7591 15.7591 k = 0.3333 0.5774 0.4336 ( 2550 PWs) bands (ev): -16.7401 -16.7401 -3.5509 -3.5509 -1.6919 -1.6919 -1.5321 -1.5321 5.3161 5.3161 5.3519 5.3519 5.7567 5.7567 5.7959 5.7959 6.5227 6.5227 7.2466 7.2466 7.5163 7.5163 7.9147 7.9147 7.9585 7.9585 8.4450 8.4450 8.4909 8.4909 8.9758 8.9758 11.9056 11.9056 12.2723 12.2723 12.3578 12.3578 15.8467 15.8467 k = 0.3333 0.5774 0.4486 ( 2550 PWs) bands (ev): -16.7390 -16.7390 -3.5542 -3.5542 -1.7008 -1.7008 -1.5285 -1.5285 5.3212 5.3212 5.3525 5.3525 5.7499 5.7499 5.7947 5.7947 6.5296 6.5296 7.2515 7.2515 7.5362 7.5362 7.9415 7.9415 7.9432 7.9432 8.4471 8.4471 8.4703 8.4703 8.9764 8.9764 11.9394 11.9394 12.2137 12.2137 12.3401 12.3401 15.9302 15.9302 k = 0.3333 0.5774 0.4635 ( 2550 PWs) bands (ev): -16.7380 -16.7380 -3.5572 -3.5572 -1.7089 -1.7089 -1.5253 -1.5253 5.3258 5.3258 5.3530 5.3530 5.7436 5.7436 5.7936 5.7936 6.5359 6.5359 7.2562 7.2562 7.5544 7.5544 7.9289 7.9289 7.9668 7.9668 8.4499 8.4499 8.4514 8.4514 8.9768 8.9768 11.9512 11.9512 12.1600 12.1600 12.3441 12.3441 16.0083 16.0083 k = 0.3333 0.5774 0.4785 ( 2553 PWs) bands (ev): -16.7371 -16.7371 -3.5600 -3.5600 -1.7160 -1.7160 -1.5223 -1.5223 5.3299 5.3299 5.3534 5.3534 5.7379 5.7379 5.7926 5.7926 6.5415 6.5415 7.2606 7.2606 7.5709 7.5709 7.9155 7.9155 7.9901 7.9901 8.4344 8.4344 8.4532 8.4532 8.9772 8.9772 11.9445 11.9445 12.1115 12.1115 12.3658 12.3658 16.0800 16.0800 k = 0.3333 0.5774 0.4934 ( 2565 PWs) bands (ev): -16.7363 -16.7363 -3.5624 -3.5624 -1.7223 -1.7223 -1.5197 -1.5197 5.3336 5.3336 5.3537 5.3537 5.7329 5.7329 5.7917 5.7917 6.5464 6.5464 7.2648 7.2648 7.5853 7.5853 7.9034 7.9034 8.0111 8.0111 8.4195 8.4195 8.4568 8.4568 8.9776 8.9776 11.9269 11.9269 12.0685 12.0685 12.3972 12.3972 16.1441 16.1441 k = 0.3333 0.5774 0.5084 ( 2565 PWs) bands (ev): -16.7356 -16.7356 -3.5645 -3.5645 -1.7276 -1.7276 -1.5175 -1.5175 5.3368 5.3368 5.3539 5.3539 5.7286 5.7286 5.7910 5.7910 6.5505 6.5505 7.2685 7.2685 7.5977 7.5977 7.8928 7.8928 8.0296 8.0296 8.4066 8.4066 8.4604 8.4604 8.9778 8.9778 11.9054 11.9054 12.0315 12.0315 12.4311 12.4311 16.1997 16.1997 k = 0.3333 0.5774 0.5233 ( 2559 PWs) bands (ev): -16.7350 -16.7350 -3.5663 -3.5663 -1.7319 -1.7319 -1.5157 -1.5157 5.3395 5.3395 5.3541 5.3541 5.7251 5.7251 5.7904 5.7904 6.5540 6.5540 7.2717 7.2717 7.6079 7.6079 7.8838 7.8838 8.0452 8.0452 8.3959 8.3959 8.4637 8.4637 8.9781 8.9781 11.8842 11.8842 12.0008 12.0008 12.4629 12.4629 16.2461 16.2461 k = 0.3333 0.5774 0.5383 ( 2565 PWs) bands (ev): -16.7346 -16.7346 -3.5677 -3.5677 -1.7353 -1.7353 -1.5142 -1.5142 5.3416 5.3416 5.3541 5.3541 5.7223 5.7223 5.7899 5.7899 6.5567 6.5567 7.2742 7.2742 7.6159 7.6159 7.8766 7.8766 8.0576 8.0576 8.3874 8.3874 8.4666 8.4666 8.9782 8.9782 11.8660 11.8660 11.9765 11.9765 12.4897 12.4897 16.2826 16.2826 k = 0.3333 0.5774 0.5532 ( 2565 PWs) bands (ev): -16.7343 -16.7343 -3.5687 -3.5687 -1.7377 -1.7377 -1.5132 -1.5132 5.3432 5.3432 5.3542 5.3542 5.7203 5.7203 5.7896 5.7896 6.5586 6.5586 7.2761 7.2761 7.6217 7.6217 7.8714 7.8714 8.0667 8.0667 8.3814 8.3814 8.4688 8.4688 8.9784 8.9784 11.8521 11.8521 11.9590 11.9590 12.5099 12.5099 16.3088 16.3088 k = 0.3333 0.5774 0.5682 ( 2571 PWs) bands (ev): -16.7341 -16.7341 -3.5693 -3.5693 -1.7392 -1.7392 -1.5125 -1.5125 5.3441 5.3441 5.3541 5.3541 5.7191 5.7191 5.7893 5.7893 6.5598 6.5598 7.2773 7.2773 7.6251 7.6251 7.8682 7.8682 8.0722 8.0722 8.3777 8.3777 8.4702 8.4702 8.9784 8.9784 11.8434 11.8434 11.9485 11.9485 12.5224 12.5224 16.3247 16.3247 k = 0.3333 0.5774 0.5832 ( 2574 PWs) bands (ev): -16.7340 -16.7340 -3.5695 -3.5695 -1.7397 -1.7397 -1.5123 -1.5123 5.3445 5.3445 5.3541 5.3541 5.7187 5.7187 5.7893 5.7893 6.5602 6.5602 7.2777 7.2777 7.6263 7.6263 7.8671 7.8671 8.0741 8.0741 8.3765 8.3765 8.4707 8.4707 8.9785 8.9785 11.8405 11.8405 11.9450 11.9450 12.5266 12.5266 16.3299 16.3299 Writing output data file BaAu2.save init_run : 0.30s CPU 0.41s WALL ( 1 calls) electrons : 129.77s CPU 132.10s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 129.76s CPU 132.09s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.09s CPU 0.11s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 334 calls) cegterg : 119.76s CPU 121.68s WALL ( 727 calls) Called by sum_band: Called by *egterg: h_psi : 52.32s CPU 54.54s WALL ( 12560 calls) s_psi : 3.64s CPU 3.77s WALL ( 12560 calls) g_psi : 0.13s CPU 0.17s WALL ( 11499 calls) cdiaghg : 57.55s CPU 57.16s WALL ( 11833 calls) cegterg:over : 3.94s CPU 3.98s WALL ( 11499 calls) cegterg:upda : 2.78s CPU 2.88s WALL ( 11499 calls) cegterg:last : 1.65s CPU 1.69s WALL ( 1729 calls) cdiaghg:chol : 2.88s CPU 2.97s WALL ( 11833 calls) cdiaghg:inve : 1.72s CPU 1.69s WALL ( 11833 calls) cdiaghg:para : 3.12s CPU 3.25s WALL ( 23666 calls) Called by h_psi: h_psi:vloc : 44.43s CPU 46.32s WALL ( 12560 calls) h_psi:vnl : 7.76s CPU 8.08s WALL ( 12560 calls) add_vuspsi : 4.25s CPU 4.41s WALL ( 12560 calls) General routines calbec : 3.47s CPU 3.64s WALL ( 12560 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 40.32s CPU 41.89s WALL ( 861104 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.11s CPU 0.12s WALL ( 668 calls) Parallel routines fft_scatter : 18.14s CPU 19.14s WALL ( 861127 calls) PWSCF : 2m20.48s CPU 2m30.47s WALL This run was terminated on: 13:25:50 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=