Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:24:36 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: ./AgSbTe2.save/ file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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 35 27 8 1329 879 144 Max 36 28 9 1333 893 147 Sum 1265 973 293 47905 31853 5223 bravais-lattice index = 14 lattice parameter (alat) = 8.1065 a.u. unit-cell volume = 753.3957 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 242.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.106547 celldm(2)= 1.000000 celldm(3)= 1.414215 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.414215 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.707106 ) PseudoPot. # 1 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd 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 1237 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 Sb 5.00 121.76000 Sb( 1.00) Te 6.00 127.60000 Te( 1.00) Ag 11.00 107.86820 Ag( 1.00) 16 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 ) ( 0 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 ) ( 0 -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 = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 339 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029499 k( 2) = ( 0.0000000 0.0135135 -0.0000000), wk = 0.0029499 k( 3) = ( 0.0000000 0.0270270 -0.0000000), wk = 0.0029499 k( 4) = ( 0.0000000 0.0405405 -0.0000000), wk = 0.0029499 k( 5) = ( 0.0000000 0.0540540 -0.0000000), wk = 0.0029499 k( 6) = ( 0.0000000 0.0675676 -0.0000000), wk = 0.0029499 k( 7) = ( 0.0000000 0.0810811 -0.0000000), wk = 0.0029499 k( 8) = ( 0.0000000 0.0945946 -0.0000000), wk = 0.0029499 k( 9) = ( 0.0000000 0.1081081 -0.0000000), wk = 0.0029499 k( 10) = ( 0.0000000 0.1216216 -0.0000000), wk = 0.0029499 k( 11) = ( 0.0000000 0.1351351 -0.0000000), wk = 0.0029499 k( 12) = ( 0.0000000 0.1486486 -0.0000000), wk = 0.0029499 k( 13) = ( 0.0000000 0.1621622 -0.0000000), wk = 0.0029499 k( 14) = ( 0.0000000 0.1756757 -0.0000000), wk = 0.0029499 k( 15) = ( 0.0000000 0.1891892 -0.0000000), wk = 0.0029499 k( 16) = ( 0.0000000 0.2027027 -0.0000000), wk = 0.0029499 k( 17) = ( 0.0000000 0.2162162 -0.0000000), wk = 0.0029499 k( 18) = ( 0.0000000 0.2297297 -0.0000000), wk = 0.0029499 k( 19) = ( 0.0000000 0.2432432 -0.0000000), wk = 0.0029499 k( 20) = ( 0.0000000 0.2567568 -0.0000000), wk = 0.0029499 k( 21) = ( 0.0000000 0.2702703 -0.0000000), wk = 0.0029499 k( 22) = ( 0.0000000 0.2837838 -0.0000000), wk = 0.0029499 k( 23) = ( 0.0000000 0.2972973 -0.0000000), wk = 0.0029499 k( 24) = ( 0.0000000 0.3108108 -0.0000000), wk = 0.0029499 k( 25) = ( 0.0000000 0.3243243 -0.0000000), wk = 0.0029499 k( 26) = ( 0.0000000 0.3378378 -0.0000000), wk = 0.0029499 k( 27) = ( 0.0000000 0.3513514 -0.0000000), wk = 0.0029499 k( 28) = ( 0.0000000 0.3648649 -0.0000000), wk = 0.0029499 k( 29) = ( 0.0000000 0.3783784 -0.0000000), wk = 0.0029499 k( 30) = ( 0.0000000 0.3918919 -0.0000000), wk = 0.0029499 k( 31) = ( 0.0000000 0.4054054 -0.0000000), wk = 0.0029499 k( 32) = ( 0.0000000 0.4189189 -0.0000000), wk = 0.0029499 k( 33) = ( 0.0000000 0.4324324 -0.0000000), wk = 0.0029499 k( 34) = ( 0.0000000 0.4459459 -0.0000000), wk = 0.0029499 k( 35) = ( 0.0000000 0.4594595 -0.0000000), wk = 0.0029499 k( 36) = ( 0.0000000 0.4729730 -0.0000000), wk = 0.0029499 k( 37) = ( 0.0000000 0.4864865 -0.0000000), wk = 0.0029499 k( 38) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0029499 k( 39) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0029499 k( 40) = ( 0.0135135 0.5000000 -0.0000000), wk = 0.0029499 k( 41) = ( 0.0270270 0.5000000 -0.0000000), wk = 0.0029499 k( 42) = ( 0.0405405 0.5000000 -0.0000000), wk = 0.0029499 k( 43) = ( 0.0540540 0.5000000 -0.0000000), wk = 0.0029499 k( 44) = ( 0.0675676 0.5000000 -0.0000000), wk = 0.0029499 k( 45) = ( 0.0810811 0.5000000 -0.0000000), wk = 0.0029499 k( 46) = ( 0.0945946 0.5000000 -0.0000000), wk = 0.0029499 k( 47) = ( 0.1081081 0.5000000 -0.0000000), wk = 0.0029499 k( 48) = ( 0.1216216 0.5000000 -0.0000000), wk = 0.0029499 k( 49) = ( 0.1351351 0.5000000 -0.0000000), wk = 0.0029499 k( 50) = ( 0.1486486 0.5000000 -0.0000000), wk = 0.0029499 k( 51) = ( 0.1621622 0.5000000 -0.0000000), wk = 0.0029499 k( 52) = ( 0.1756757 0.5000000 -0.0000000), wk = 0.0029499 k( 53) = ( 0.1891892 0.5000000 -0.0000000), wk = 0.0029499 k( 54) = ( 0.2027027 0.5000000 -0.0000000), wk = 0.0029499 k( 55) = ( 0.2162162 0.5000000 -0.0000000), wk = 0.0029499 k( 56) = ( 0.2297297 0.5000000 -0.0000000), wk = 0.0029499 k( 57) = ( 0.2432432 0.5000000 -0.0000000), wk = 0.0029499 k( 58) = ( 0.2567568 0.5000000 -0.0000000), wk = 0.0029499 k( 59) = ( 0.2702703 0.5000000 -0.0000000), wk = 0.0029499 k( 60) = ( 0.2837838 0.5000000 -0.0000000), wk = 0.0029499 k( 61) = ( 0.2972973 0.5000000 -0.0000000), wk = 0.0029499 k( 62) = ( 0.3108108 0.5000000 -0.0000000), wk = 0.0029499 k( 63) = ( 0.3243243 0.5000000 -0.0000000), wk = 0.0029499 k( 64) = ( 0.3378378 0.5000000 -0.0000000), wk = 0.0029499 k( 65) = ( 0.3513514 0.5000000 -0.0000000), wk = 0.0029499 k( 66) = ( 0.3648649 0.5000000 -0.0000000), wk = 0.0029499 k( 67) = ( 0.3783784 0.5000000 -0.0000000), wk = 0.0029499 k( 68) = ( 0.3918919 0.5000000 -0.0000000), wk = 0.0029499 k( 69) = ( 0.4054054 0.5000000 -0.0000000), wk = 0.0029499 k( 70) = ( 0.4189189 0.5000000 -0.0000000), wk = 0.0029499 k( 71) = ( 0.4324324 0.5000000 -0.0000000), wk = 0.0029499 k( 72) = ( 0.4459459 0.5000000 -0.0000000), wk = 0.0029499 k( 73) = ( 0.4594595 0.5000000 -0.0000000), wk = 0.0029499 k( 74) = ( 0.4729730 0.5000000 -0.0000000), wk = 0.0029499 k( 75) = ( 0.4864865 0.5000000 -0.0000000), wk = 0.0029499 k( 76) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0029499 k( 77) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0029499 k( 78) = ( 0.4903846 0.4903846 -0.0000000), wk = 0.0029499 k( 79) = ( 0.4807692 0.4807692 -0.0000000), wk = 0.0029499 k( 80) = ( 0.4711538 0.4711538 -0.0000000), wk = 0.0029499 k( 81) = ( 0.4615385 0.4615385 -0.0000000), wk = 0.0029499 k( 82) = ( 0.4519231 0.4519231 -0.0000000), wk = 0.0029499 k( 83) = ( 0.4423077 0.4423077 -0.0000000), wk = 0.0029499 k( 84) = ( 0.4326923 0.4326923 -0.0000000), wk = 0.0029499 k( 85) = ( 0.4230769 0.4230769 -0.0000000), wk = 0.0029499 k( 86) = ( 0.4134615 0.4134615 -0.0000000), wk = 0.0029499 k( 87) = ( 0.4038462 0.4038461 -0.0000000), wk = 0.0029499 k( 88) = ( 0.3942308 0.3942308 -0.0000000), wk = 0.0029499 k( 89) = ( 0.3846154 0.3846154 -0.0000000), wk = 0.0029499 k( 90) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0029499 k( 91) = ( 0.3653846 0.3653846 -0.0000000), wk = 0.0029499 k( 92) = ( 0.3557692 0.3557692 -0.0000000), wk = 0.0029499 k( 93) = ( 0.3461538 0.3461538 -0.0000000), wk = 0.0029499 k( 94) = ( 0.3365385 0.3365385 -0.0000000), wk = 0.0029499 k( 95) = ( 0.3269231 0.3269231 -0.0000000), wk = 0.0029499 k( 96) = ( 0.3173077 0.3173077 -0.0000000), wk = 0.0029499 k( 97) = ( 0.3076923 0.3076923 -0.0000000), wk = 0.0029499 k( 98) = ( 0.2980769 0.2980769 -0.0000000), wk = 0.0029499 k( 99) = ( 0.2884615 0.2884615 -0.0000000), wk = 0.0029499 k( 100) = ( 0.2788462 0.2788461 -0.0000000), wk = 0.0029499 k( 101) = ( 0.2692308 0.2692308 -0.0000000), wk = 0.0029499 k( 102) = ( 0.2596154 0.2596154 -0.0000000), wk = 0.0029499 k( 103) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0029499 k( 104) = ( 0.2403846 0.2403846 -0.0000000), wk = 0.0029499 k( 105) = ( 0.2307692 0.2307692 -0.0000000), wk = 0.0029499 k( 106) = ( 0.2211539 0.2211538 -0.0000000), wk = 0.0029499 k( 107) = ( 0.2115385 0.2115385 -0.0000000), wk = 0.0029499 k( 108) = ( 0.2019231 0.2019231 -0.0000000), wk = 0.0029499 k( 109) = ( 0.1923077 0.1923077 -0.0000000), wk = 0.0029499 k( 110) = ( 0.1826923 0.1826923 -0.0000000), wk = 0.0029499 k( 111) = ( 0.1730769 0.1730769 -0.0000000), wk = 0.0029499 k( 112) = ( 0.1634615 0.1634615 -0.0000000), wk = 0.0029499 k( 113) = ( 0.1538461 0.1538461 -0.0000000), wk = 0.0029499 k( 114) = ( 0.1442308 0.1442308 -0.0000000), wk = 0.0029499 k( 115) = ( 0.1346154 0.1346154 -0.0000000), wk = 0.0029499 k( 116) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0029499 k( 117) = ( 0.1153846 0.1153846 -0.0000000), wk = 0.0029499 k( 118) = ( 0.1057692 0.1057692 -0.0000000), wk = 0.0029499 k( 119) = ( 0.0961538 0.0961538 -0.0000000), wk = 0.0029499 k( 120) = ( 0.0865385 0.0865385 -0.0000000), wk = 0.0029499 k( 121) = ( 0.0769231 0.0769231 -0.0000000), wk = 0.0029499 k( 122) = ( 0.0673077 0.0673077 -0.0000000), wk = 0.0029499 k( 123) = ( 0.0576923 0.0576923 -0.0000000), wk = 0.0029499 k( 124) = ( 0.0480769 0.0480769 -0.0000000), wk = 0.0029499 k( 125) = ( 0.0384615 0.0384615 -0.0000000), wk = 0.0029499 k( 126) = ( 0.0288462 0.0288461 -0.0000000), wk = 0.0029499 k( 127) = ( 0.0192308 0.0192308 -0.0000000), wk = 0.0029499 k( 128) = ( 0.0096154 0.0096154 -0.0000000), wk = 0.0029499 k( 129) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029499 k( 130) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029499 k( 131) = ( 0.0000000 0.0000000 0.0135982), wk = 0.0029499 k( 132) = ( 0.0000000 0.0000000 0.0271964), wk = 0.0029499 k( 133) = ( 0.0000000 0.0000000 0.0407946), wk = 0.0029499 k( 134) = ( 0.0000000 0.0000000 0.0543928), wk = 0.0029499 k( 135) = ( 0.0000000 0.0000000 0.0679910), wk = 0.0029499 k( 136) = ( 0.0000000 0.0000000 0.0815892), wk = 0.0029499 k( 137) = ( 0.0000000 0.0000000 0.0951873), wk = 0.0029499 k( 138) = ( 0.0000000 0.0000000 0.1087855), wk = 0.0029499 k( 139) = ( 0.0000000 0.0000000 0.1223837), wk = 0.0029499 k( 140) = ( 0.0000000 0.0000000 0.1359819), wk = 0.0029499 k( 141) = ( 0.0000000 0.0000000 0.1495801), wk = 0.0029499 k( 142) = ( 0.0000000 0.0000000 0.1631783), wk = 0.0029499 k( 143) = ( 0.0000000 0.0000000 0.1767765), wk = 0.0029499 k( 144) = ( 0.0000000 0.0000000 0.1903747), wk = 0.0029499 k( 145) = ( 0.0000000 0.0000000 0.2039729), wk = 0.0029499 k( 146) = ( 0.0000000 0.0000000 0.2175711), wk = 0.0029499 k( 147) = ( 0.0000000 0.0000000 0.2311693), wk = 0.0029499 k( 148) = ( 0.0000000 0.0000000 0.2447675), wk = 0.0029499 k( 149) = ( 0.0000000 0.0000000 0.2583657), wk = 0.0029499 k( 150) = ( 0.0000000 0.0000000 0.2719638), wk = 0.0029499 k( 151) = ( 0.0000000 0.0000000 0.2855620), wk = 0.0029499 k( 152) = ( 0.0000000 0.0000000 0.2991602), wk = 0.0029499 k( 153) = ( 0.0000000 0.0000000 0.3127584), wk = 0.0029499 k( 154) = ( 0.0000000 0.0000000 0.3263566), wk = 0.0029499 k( 155) = ( 0.0000000 0.0000000 0.3399548), wk = 0.0029499 k( 156) = ( 0.0000000 0.0000000 0.3535530), wk = 0.0029499 k( 157) = ( 0.0000000 0.0000000 0.3535530), wk = 0.0029499 k( 158) = ( 0.0000000 0.0135135 0.3535530), wk = 0.0029499 k( 159) = ( 0.0000000 0.0270270 0.3535530), wk = 0.0029499 k( 160) = ( 0.0000000 0.0405405 0.3535530), wk = 0.0029499 k( 161) = ( 0.0000000 0.0540540 0.3535530), wk = 0.0029499 k( 162) = ( 0.0000000 0.0675676 0.3535530), wk = 0.0029499 k( 163) = ( 0.0000000 0.0810811 0.3535530), wk = 0.0029499 k( 164) = ( 0.0000000 0.0945946 0.3535530), wk = 0.0029499 k( 165) = ( 0.0000000 0.1081081 0.3535530), wk = 0.0029499 k( 166) = ( 0.0000000 0.1216216 0.3535530), wk = 0.0029499 k( 167) = ( 0.0000000 0.1351351 0.3535530), wk = 0.0029499 k( 168) = ( 0.0000000 0.1486486 0.3535530), wk = 0.0029499 k( 169) = ( 0.0000000 0.1621622 0.3535530), wk = 0.0029499 k( 170) = ( 0.0000000 0.1756757 0.3535530), wk = 0.0029499 k( 171) = ( 0.0000000 0.1891892 0.3535530), wk = 0.0029499 k( 172) = ( 0.0000000 0.2027027 0.3535530), wk = 0.0029499 k( 173) = ( 0.0000000 0.2162162 0.3535530), wk = 0.0029499 k( 174) = ( 0.0000000 0.2297297 0.3535530), wk = 0.0029499 k( 175) = ( 0.0000000 0.2432432 0.3535530), wk = 0.0029499 k( 176) = ( 0.0000000 0.2567568 0.3535530), wk = 0.0029499 k( 177) = ( 0.0000000 0.2702703 0.3535530), wk = 0.0029499 k( 178) = ( 0.0000000 0.2837838 0.3535530), wk = 0.0029499 k( 179) = ( 0.0000000 0.2972973 0.3535530), wk = 0.0029499 k( 180) = ( 0.0000000 0.3108108 0.3535530), wk = 0.0029499 k( 181) = ( 0.0000000 0.3243243 0.3535530), wk = 0.0029499 k( 182) = ( 0.0000000 0.3378378 0.3535530), wk = 0.0029499 k( 183) = ( 0.0000000 0.3513514 0.3535530), wk = 0.0029499 k( 184) = ( 0.0000000 0.3648649 0.3535530), wk = 0.0029499 k( 185) = ( 0.0000000 0.3783784 0.3535530), wk = 0.0029499 k( 186) = ( 0.0000000 0.3918919 0.3535530), wk = 0.0029499 k( 187) = ( 0.0000000 0.4054054 0.3535530), wk = 0.0029499 k( 188) = ( 0.0000000 0.4189189 0.3535530), wk = 0.0029499 k( 189) = ( 0.0000000 0.4324324 0.3535530), wk = 0.0029499 k( 190) = ( 0.0000000 0.4459459 0.3535530), wk = 0.0029499 k( 191) = ( 0.0000000 0.4594595 0.3535530), wk = 0.0029499 k( 192) = ( 0.0000000 0.4729730 0.3535530), wk = 0.0029499 k( 193) = ( 0.0000000 0.4864865 0.3535530), wk = 0.0029499 k( 194) = ( 0.0000000 0.5000000 0.3535530), wk = 0.0029499 k( 195) = ( 0.0000000 0.5000000 0.3535530), wk = 0.0029499 k( 196) = ( 0.0135135 0.5000000 0.3535530), wk = 0.0029499 k( 197) = ( 0.0270270 0.5000000 0.3535530), wk = 0.0029499 k( 198) = ( 0.0405405 0.5000000 0.3535530), wk = 0.0029499 k( 199) = ( 0.0540540 0.5000000 0.3535530), wk = 0.0029499 k( 200) = ( 0.0675676 0.5000000 0.3535530), wk = 0.0029499 k( 201) = ( 0.0810811 0.5000000 0.3535530), wk = 0.0029499 k( 202) = ( 0.0945946 0.5000000 0.3535530), wk = 0.0029499 k( 203) = ( 0.1081081 0.5000000 0.3535530), wk = 0.0029499 k( 204) = ( 0.1216216 0.5000000 0.3535530), wk = 0.0029499 k( 205) = ( 0.1351351 0.5000000 0.3535530), wk = 0.0029499 k( 206) = ( 0.1486486 0.5000000 0.3535530), wk = 0.0029499 k( 207) = ( 0.1621622 0.5000000 0.3535530), wk = 0.0029499 k( 208) = ( 0.1756757 0.5000000 0.3535530), wk = 0.0029499 k( 209) = ( 0.1891892 0.5000000 0.3535530), wk = 0.0029499 k( 210) = ( 0.2027027 0.5000000 0.3535530), wk = 0.0029499 k( 211) = ( 0.2162162 0.5000000 0.3535530), wk = 0.0029499 k( 212) = ( 0.2297297 0.5000000 0.3535530), wk = 0.0029499 k( 213) = ( 0.2432432 0.5000000 0.3535530), wk = 0.0029499 k( 214) = ( 0.2567568 0.5000000 0.3535530), wk = 0.0029499 k( 215) = ( 0.2702703 0.5000000 0.3535530), wk = 0.0029499 k( 216) = ( 0.2837838 0.5000000 0.3535530), wk = 0.0029499 k( 217) = ( 0.2972973 0.5000000 0.3535530), wk = 0.0029499 k( 218) = ( 0.3108108 0.5000000 0.3535530), wk = 0.0029499 k( 219) = ( 0.3243243 0.5000000 0.3535530), wk = 0.0029499 k( 220) = ( 0.3378378 0.5000000 0.3535530), wk = 0.0029499 k( 221) = ( 0.3513514 0.5000000 0.3535530), wk = 0.0029499 k( 222) = ( 0.3648649 0.5000000 0.3535530), wk = 0.0029499 k( 223) = ( 0.3783784 0.5000000 0.3535530), wk = 0.0029499 k( 224) = ( 0.3918919 0.5000000 0.3535530), wk = 0.0029499 k( 225) = ( 0.4054054 0.5000000 0.3535530), wk = 0.0029499 k( 226) = ( 0.4189189 0.5000000 0.3535530), wk = 0.0029499 k( 227) = ( 0.4324324 0.5000000 0.3535530), wk = 0.0029499 k( 228) = ( 0.4459459 0.5000000 0.3535530), wk = 0.0029499 k( 229) = ( 0.4594595 0.5000000 0.3535530), wk = 0.0029499 k( 230) = ( 0.4729730 0.5000000 0.3535530), wk = 0.0029499 k( 231) = ( 0.4864865 0.5000000 0.3535530), wk = 0.0029499 k( 232) = ( 0.5000000 0.5000000 0.3535530), wk = 0.0029499 k( 233) = ( 0.5000000 0.5000000 0.3535530), wk = 0.0029499 k( 234) = ( 0.4903846 0.4903846 0.3535530), wk = 0.0029499 k( 235) = ( 0.4807692 0.4807692 0.3535530), wk = 0.0029499 k( 236) = ( 0.4711538 0.4711538 0.3535530), wk = 0.0029499 k( 237) = ( 0.4615385 0.4615385 0.3535530), wk = 0.0029499 k( 238) = ( 0.4519231 0.4519231 0.3535530), wk = 0.0029499 k( 239) = ( 0.4423077 0.4423077 0.3535530), wk = 0.0029499 k( 240) = ( 0.4326923 0.4326923 0.3535530), wk = 0.0029499 k( 241) = ( 0.4230769 0.4230769 0.3535530), wk = 0.0029499 k( 242) = ( 0.4134615 0.4134615 0.3535530), wk = 0.0029499 k( 243) = ( 0.4038462 0.4038461 0.3535530), wk = 0.0029499 k( 244) = ( 0.3942308 0.3942308 0.3535530), wk = 0.0029499 k( 245) = ( 0.3846154 0.3846154 0.3535530), wk = 0.0029499 k( 246) = ( 0.3750000 0.3750000 0.3535530), wk = 0.0029499 k( 247) = ( 0.3653846 0.3653846 0.3535530), wk = 0.0029499 k( 248) = ( 0.3557692 0.3557692 0.3535530), wk = 0.0029499 k( 249) = ( 0.3461538 0.3461538 0.3535530), wk = 0.0029499 k( 250) = ( 0.3365385 0.3365385 0.3535530), wk = 0.0029499 k( 251) = ( 0.3269231 0.3269231 0.3535530), wk = 0.0029499 k( 252) = ( 0.3173077 0.3173077 0.3535530), wk = 0.0029499 k( 253) = ( 0.3076923 0.3076923 0.3535530), wk = 0.0029499 k( 254) = ( 0.2980769 0.2980769 0.3535530), wk = 0.0029499 k( 255) = ( 0.2884615 0.2884615 0.3535530), wk = 0.0029499 k( 256) = ( 0.2788462 0.2788461 0.3535530), wk = 0.0029499 k( 257) = ( 0.2692308 0.2692308 0.3535530), wk = 0.0029499 k( 258) = ( 0.2596154 0.2596154 0.3535530), wk = 0.0029499 k( 259) = ( 0.2500000 0.2500000 0.3535530), wk = 0.0029499 k( 260) = ( 0.2403846 0.2403846 0.3535530), wk = 0.0029499 k( 261) = ( 0.2307692 0.2307692 0.3535530), wk = 0.0029499 k( 262) = ( 0.2211539 0.2211538 0.3535530), wk = 0.0029499 k( 263) = ( 0.2115385 0.2115385 0.3535530), wk = 0.0029499 k( 264) = ( 0.2019231 0.2019231 0.3535530), wk = 0.0029499 k( 265) = ( 0.1923077 0.1923077 0.3535530), wk = 0.0029499 k( 266) = ( 0.1826923 0.1826923 0.3535530), wk = 0.0029499 k( 267) = ( 0.1730769 0.1730769 0.3535530), wk = 0.0029499 k( 268) = ( 0.1634615 0.1634615 0.3535530), wk = 0.0029499 k( 269) = ( 0.1538461 0.1538461 0.3535530), wk = 0.0029499 k( 270) = ( 0.1442308 0.1442308 0.3535530), wk = 0.0029499 k( 271) = ( 0.1346154 0.1346154 0.3535530), wk = 0.0029499 k( 272) = ( 0.1250000 0.1250000 0.3535530), wk = 0.0029499 k( 273) = ( 0.1153846 0.1153846 0.3535530), wk = 0.0029499 k( 274) = ( 0.1057692 0.1057692 0.3535530), wk = 0.0029499 k( 275) = ( 0.0961538 0.0961538 0.3535530), wk = 0.0029499 k( 276) = ( 0.0865385 0.0865385 0.3535530), wk = 0.0029499 k( 277) = ( 0.0769231 0.0769231 0.3535530), wk = 0.0029499 k( 278) = ( 0.0673077 0.0673077 0.3535530), wk = 0.0029499 k( 279) = ( 0.0576923 0.0576923 0.3535530), wk = 0.0029499 k( 280) = ( 0.0480769 0.0480769 0.3535530), wk = 0.0029499 k( 281) = ( 0.0384615 0.0384615 0.3535530), wk = 0.0029499 k( 282) = ( 0.0288462 0.0288461 0.3535530), wk = 0.0029499 k( 283) = ( 0.0192308 0.0192308 0.3535530), wk = 0.0029499 k( 284) = ( 0.0096154 0.0096154 0.3535530), wk = 0.0029499 k( 285) = ( 0.0000000 0.0000000 0.3535530), wk = 0.0029499 k( 286) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0029499 k( 287) = ( 0.0000000 0.5000000 0.0135982), wk = 0.0029499 k( 288) = ( 0.0000000 0.5000000 0.0271964), wk = 0.0029499 k( 289) = ( 0.0000000 0.5000000 0.0407946), wk = 0.0029499 k( 290) = ( 0.0000000 0.5000000 0.0543928), wk = 0.0029499 k( 291) = ( 0.0000000 0.5000000 0.0679910), wk = 0.0029499 k( 292) = ( 0.0000000 0.5000000 0.0815892), wk = 0.0029499 k( 293) = ( 0.0000000 0.5000000 0.0951873), wk = 0.0029499 k( 294) = ( 0.0000000 0.5000000 0.1087855), wk = 0.0029499 k( 295) = ( 0.0000000 0.5000000 0.1223837), wk = 0.0029499 k( 296) = ( 0.0000000 0.5000000 0.1359819), wk = 0.0029499 k( 297) = ( 0.0000000 0.5000000 0.1495801), wk = 0.0029499 k( 298) = ( 0.0000000 0.5000000 0.1631783), wk = 0.0029499 k( 299) = ( 0.0000000 0.5000000 0.1767765), wk = 0.0029499 k( 300) = ( 0.0000000 0.5000000 0.1903747), wk = 0.0029499 k( 301) = ( 0.0000000 0.5000000 0.2039729), wk = 0.0029499 k( 302) = ( 0.0000000 0.5000000 0.2175711), wk = 0.0029499 k( 303) = ( 0.0000000 0.5000000 0.2311693), wk = 0.0029499 k( 304) = ( 0.0000000 0.5000000 0.2447675), wk = 0.0029499 k( 305) = ( 0.0000000 0.5000000 0.2583657), wk = 0.0029499 k( 306) = ( 0.0000000 0.5000000 0.2719638), wk = 0.0029499 k( 307) = ( 0.0000000 0.5000000 0.2855620), wk = 0.0029499 k( 308) = ( 0.0000000 0.5000000 0.2991602), wk = 0.0029499 k( 309) = ( 0.0000000 0.5000000 0.3127584), wk = 0.0029499 k( 310) = ( 0.0000000 0.5000000 0.3263566), wk = 0.0029499 k( 311) = ( 0.0000000 0.5000000 0.3399548), wk = 0.0029499 k( 312) = ( 0.0000000 0.5000000 0.3535530), wk = 0.0029499 k( 313) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0029499 k( 314) = ( 0.5000000 0.5000000 0.0135982), wk = 0.0029499 k( 315) = ( 0.5000000 0.5000000 0.0271964), wk = 0.0029499 k( 316) = ( 0.5000000 0.5000000 0.0407946), wk = 0.0029499 k( 317) = ( 0.5000000 0.5000000 0.0543928), wk = 0.0029499 k( 318) = ( 0.5000000 0.5000000 0.0679910), wk = 0.0029499 k( 319) = ( 0.5000000 0.5000000 0.0815892), wk = 0.0029499 k( 320) = ( 0.5000000 0.5000000 0.0951873), wk = 0.0029499 k( 321) = ( 0.5000000 0.5000000 0.1087855), wk = 0.0029499 k( 322) = ( 0.5000000 0.5000000 0.1223837), wk = 0.0029499 k( 323) = ( 0.5000000 0.5000000 0.1359819), wk = 0.0029499 k( 324) = ( 0.5000000 0.5000000 0.1495801), wk = 0.0029499 k( 325) = ( 0.5000000 0.5000000 0.1631783), wk = 0.0029499 k( 326) = ( 0.5000000 0.5000000 0.1767765), wk = 0.0029499 k( 327) = ( 0.5000000 0.5000000 0.1903747), wk = 0.0029499 k( 328) = ( 0.5000000 0.5000000 0.2039729), wk = 0.0029499 k( 329) = ( 0.5000000 0.5000000 0.2175711), wk = 0.0029499 k( 330) = ( 0.5000000 0.5000000 0.2311693), wk = 0.0029499 k( 331) = ( 0.5000000 0.5000000 0.2447675), wk = 0.0029499 k( 332) = ( 0.5000000 0.5000000 0.2583657), wk = 0.0029499 k( 333) = ( 0.5000000 0.5000000 0.2719638), wk = 0.0029499 k( 334) = ( 0.5000000 0.5000000 0.2855620), wk = 0.0029499 k( 335) = ( 0.5000000 0.5000000 0.2991602), wk = 0.0029499 k( 336) = ( 0.5000000 0.5000000 0.3127584), wk = 0.0029499 k( 337) = ( 0.5000000 0.5000000 0.3263566), wk = 0.0029499 k( 338) = ( 0.5000000 0.5000000 0.3399548), wk = 0.0029499 k( 339) = ( 0.5000000 0.5000000 0.3535530), wk = 0.0029499 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029499 k( 2) = ( 0.0000000 0.0135135 0.0000000), wk = 0.0029499 k( 3) = ( 0.0000000 0.0270270 0.0000000), wk = 0.0029499 k( 4) = ( 0.0000000 0.0405405 -0.0000000), wk = 0.0029499 k( 5) = ( 0.0000000 0.0540540 -0.0000000), wk = 0.0029499 k( 6) = ( 0.0000000 0.0675676 -0.0000000), wk = 0.0029499 k( 7) = ( 0.0000000 0.0810811 -0.0000000), wk = 0.0029499 k( 8) = ( 0.0000000 0.0945946 -0.0000000), wk = 0.0029499 k( 9) = ( 0.0000000 0.1081081 0.0000000), wk = 0.0029499 k( 10) = ( 0.0000000 0.1216216 -0.0000000), wk = 0.0029499 k( 11) = ( 0.0000000 0.1351351 -0.0000000), wk = 0.0029499 k( 12) = ( 0.0000000 0.1486486 -0.0000000), wk = 0.0029499 k( 13) = ( 0.0000000 0.1621622 -0.0000000), wk = 0.0029499 k( 14) = ( 0.0000000 0.1756757 -0.0000000), wk = 0.0029499 k( 15) = ( 0.0000000 0.1891892 -0.0000000), wk = 0.0029499 k( 16) = ( 0.0000000 0.2027027 -0.0000000), wk = 0.0029499 k( 17) = ( 0.0000000 0.2162162 0.0000000), wk = 0.0029499 k( 18) = ( 0.0000000 0.2297297 -0.0000000), wk = 0.0029499 k( 19) = ( 0.0000000 0.2432432 -0.0000000), wk = 0.0029499 k( 20) = ( 0.0000000 0.2567568 0.0000000), wk = 0.0029499 k( 21) = ( 0.0000000 0.2702703 -0.0000000), wk = 0.0029499 k( 22) = ( 0.0000000 0.2837838 -0.0000000), wk = 0.0029499 k( 23) = ( 0.0000000 0.2972973 -0.0000000), wk = 0.0029499 k( 24) = ( 0.0000000 0.3108108 -0.0000000), wk = 0.0029499 k( 25) = ( 0.0000000 0.3243243 -0.0000000), wk = 0.0029499 k( 26) = ( 0.0000000 0.3378378 -0.0000000), wk = 0.0029499 k( 27) = ( 0.0000000 0.3513514 -0.0000000), wk = 0.0029499 k( 28) = ( 0.0000000 0.3648649 -0.0000000), wk = 0.0029499 k( 29) = ( 0.0000000 0.3783784 -0.0000000), wk = 0.0029499 k( 30) = ( 0.0000000 0.3918919 -0.0000000), wk = 0.0029499 k( 31) = ( 0.0000000 0.4054054 0.0000000), wk = 0.0029499 k( 32) = ( 0.0000000 0.4189189 -0.0000000), wk = 0.0029499 k( 33) = ( 0.0000000 0.4324324 0.0000000), wk = 0.0029499 k( 34) = ( 0.0000000 0.4459459 -0.0000000), wk = 0.0029499 k( 35) = ( 0.0000000 0.4594595 -0.0000000), wk = 0.0029499 k( 36) = ( 0.0000000 0.4729730 0.0000000), wk = 0.0029499 k( 37) = ( 0.0000000 0.4864865 -0.0000000), wk = 0.0029499 k( 38) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0029499 k( 39) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0029499 k( 40) = ( 0.0135135 0.5000000 -0.0000000), wk = 0.0029499 k( 41) = ( 0.0270270 0.5000000 -0.0000000), wk = 0.0029499 k( 42) = ( 0.0405405 0.5000000 -0.0000000), wk = 0.0029499 k( 43) = ( 0.0540540 0.5000000 -0.0000000), wk = 0.0029499 k( 44) = ( 0.0675676 0.5000000 -0.0000000), wk = 0.0029499 k( 45) = ( 0.0810811 0.5000000 -0.0000000), wk = 0.0029499 k( 46) = ( 0.0945946 0.5000000 0.0000000), wk = 0.0029499 k( 47) = ( 0.1081081 0.5000000 0.0000000), wk = 0.0029499 k( 48) = ( 0.1216216 0.5000000 -0.0000000), wk = 0.0029499 k( 49) = ( 0.1351351 0.5000000 0.0000000), wk = 0.0029499 k( 50) = ( 0.1486486 0.5000000 -0.0000000), wk = 0.0029499 k( 51) = ( 0.1621622 0.5000000 0.0000000), wk = 0.0029499 k( 52) = ( 0.1756757 0.5000000 0.0000000), wk = 0.0029499 k( 53) = ( 0.1891892 0.5000000 -0.0000000), wk = 0.0029499 k( 54) = ( 0.2027027 0.5000000 -0.0000000), wk = 0.0029499 k( 55) = ( 0.2162162 0.5000000 0.0000000), wk = 0.0029499 k( 56) = ( 0.2297297 0.5000000 0.0000000), wk = 0.0029499 k( 57) = ( 0.2432432 0.5000000 0.0000000), wk = 0.0029499 k( 58) = ( 0.2567568 0.5000000 0.0000000), wk = 0.0029499 k( 59) = ( 0.2702703 0.5000000 0.0000000), wk = 0.0029499 k( 60) = ( 0.2837838 0.5000000 -0.0000000), wk = 0.0029499 k( 61) = ( 0.2972973 0.5000000 -0.0000000), wk = 0.0029499 k( 62) = ( 0.3108108 0.5000000 -0.0000000), wk = 0.0029499 k( 63) = ( 0.3243243 0.5000000 -0.0000000), wk = 0.0029499 k( 64) = ( 0.3378378 0.5000000 -0.0000000), wk = 0.0029499 k( 65) = ( 0.3513514 0.5000000 -0.0000000), wk = 0.0029499 k( 66) = ( 0.3648649 0.5000000 0.0000000), wk = 0.0029499 k( 67) = ( 0.3783784 0.5000000 -0.0000000), wk = 0.0029499 k( 68) = ( 0.3918919 0.5000000 -0.0000000), wk = 0.0029499 k( 69) = ( 0.4054054 0.5000000 -0.0000000), wk = 0.0029499 k( 70) = ( 0.4189189 0.5000000 0.0000000), wk = 0.0029499 k( 71) = ( 0.4324324 0.5000000 -0.0000000), wk = 0.0029499 k( 72) = ( 0.4459459 0.5000000 -0.0000000), wk = 0.0029499 k( 73) = ( 0.4594595 0.5000000 -0.0000000), wk = 0.0029499 k( 74) = ( 0.4729730 0.5000000 0.0000000), wk = 0.0029499 k( 75) = ( 0.4864865 0.5000000 -0.0000000), wk = 0.0029499 k( 76) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0029499 k( 77) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0029499 k( 78) = ( 0.4903846 0.4903846 0.0000000), wk = 0.0029499 k( 79) = ( 0.4807692 0.4807692 -0.0000000), wk = 0.0029499 k( 80) = ( 0.4711538 0.4711538 -0.0000000), wk = 0.0029499 k( 81) = ( 0.4615385 0.4615385 0.0000000), wk = 0.0029499 k( 82) = ( 0.4519231 0.4519231 0.0000000), wk = 0.0029499 k( 83) = ( 0.4423077 0.4423077 -0.0000000), wk = 0.0029499 k( 84) = ( 0.4326923 0.4326923 -0.0000000), wk = 0.0029499 k( 85) = ( 0.4230769 0.4230769 -0.0000000), wk = 0.0029499 k( 86) = ( 0.4134615 0.4134615 -0.0000000), wk = 0.0029499 k( 87) = ( 0.4038462 0.4038462 0.0000000), wk = 0.0029499 k( 88) = ( 0.3942308 0.3942308 0.0000000), wk = 0.0029499 k( 89) = ( 0.3846154 0.3846154 0.0000000), wk = 0.0029499 k( 90) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0029499 k( 91) = ( 0.3653846 0.3653846 -0.0000000), wk = 0.0029499 k( 92) = ( 0.3557692 0.3557692 0.0000000), wk = 0.0029499 k( 93) = ( 0.3461538 0.3461538 0.0000000), wk = 0.0029499 k( 94) = ( 0.3365385 0.3365385 0.0000000), wk = 0.0029499 k( 95) = ( 0.3269231 0.3269231 0.0000000), wk = 0.0029499 k( 96) = ( 0.3173077 0.3173077 0.0000000), wk = 0.0029499 k( 97) = ( 0.3076923 0.3076923 -0.0000000), wk = 0.0029499 k( 98) = ( 0.2980769 0.2980769 -0.0000000), wk = 0.0029499 k( 99) = ( 0.2884615 0.2884615 0.0000000), wk = 0.0029499 k( 100) = ( 0.2788462 0.2788462 0.0000000), wk = 0.0029499 k( 101) = ( 0.2692308 0.2692308 0.0000000), wk = 0.0029499 k( 102) = ( 0.2596154 0.2596154 0.0000000), wk = 0.0029499 k( 103) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0029499 k( 104) = ( 0.2403846 0.2403846 0.0000000), wk = 0.0029499 k( 105) = ( 0.2307692 0.2307692 0.0000000), wk = 0.0029499 k( 106) = ( 0.2211539 0.2211539 0.0000000), wk = 0.0029499 k( 107) = ( 0.2115385 0.2115385 -0.0000000), wk = 0.0029499 k( 108) = ( 0.2019231 0.2019231 0.0000000), wk = 0.0029499 k( 109) = ( 0.1923077 0.1923077 0.0000000), wk = 0.0029499 k( 110) = ( 0.1826923 0.1826923 -0.0000000), wk = 0.0029499 k( 111) = ( 0.1730769 0.1730769 -0.0000000), wk = 0.0029499 k( 112) = ( 0.1634615 0.1634615 0.0000000), wk = 0.0029499 k( 113) = ( 0.1538461 0.1538461 -0.0000000), wk = 0.0029499 k( 114) = ( 0.1442308 0.1442308 0.0000000), wk = 0.0029499 k( 115) = ( 0.1346154 0.1346154 0.0000000), wk = 0.0029499 k( 116) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0029499 k( 117) = ( 0.1153846 0.1153846 -0.0000000), wk = 0.0029499 k( 118) = ( 0.1057692 0.1057692 -0.0000000), wk = 0.0029499 k( 119) = ( 0.0961538 0.0961538 0.0000000), wk = 0.0029499 k( 120) = ( 0.0865385 0.0865385 -0.0000000), wk = 0.0029499 k( 121) = ( 0.0769231 0.0769231 0.0000000), wk = 0.0029499 k( 122) = ( 0.0673077 0.0673077 0.0000000), wk = 0.0029499 k( 123) = ( 0.0576923 0.0576923 -0.0000000), wk = 0.0029499 k( 124) = ( 0.0480769 0.0480769 0.0000000), wk = 0.0029499 k( 125) = ( 0.0384615 0.0384615 0.0000000), wk = 0.0029499 k( 126) = ( 0.0288462 0.0288462 -0.0000000), wk = 0.0029499 k( 127) = ( 0.0192308 0.0192308 0.0000000), wk = 0.0029499 k( 128) = ( 0.0096154 0.0096154 -0.0000000), wk = 0.0029499 k( 129) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029499 k( 130) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029499 k( 131) = ( 0.0000000 0.0000000 0.0192308), wk = 0.0029499 k( 132) = ( 0.0000000 0.0000000 0.0384615), wk = 0.0029499 k( 133) = ( 0.0000000 0.0000000 0.0576923), wk = 0.0029499 k( 134) = ( 0.0000000 0.0000000 0.0769231), wk = 0.0029499 k( 135) = ( 0.0000000 0.0000000 0.0961538), wk = 0.0029499 k( 136) = ( 0.0000000 0.0000000 0.1153846), wk = 0.0029499 k( 137) = ( 0.0000000 0.0000000 0.1346154), wk = 0.0029499 k( 138) = ( 0.0000000 0.0000000 0.1538461), wk = 0.0029499 k( 139) = ( 0.0000000 0.0000000 0.1730769), wk = 0.0029499 k( 140) = ( 0.0000000 0.0000000 0.1923077), wk = 0.0029499 k( 141) = ( 0.0000000 0.0000000 0.2115385), wk = 0.0029499 k( 142) = ( 0.0000000 0.0000000 0.2307692), wk = 0.0029499 k( 143) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0029499 k( 144) = ( 0.0000000 0.0000000 0.2692308), wk = 0.0029499 k( 145) = ( 0.0000000 0.0000000 0.2884615), wk = 0.0029499 k( 146) = ( 0.0000000 0.0000000 0.3076923), wk = 0.0029499 k( 147) = ( 0.0000000 0.0000000 0.3269231), wk = 0.0029499 k( 148) = ( 0.0000000 0.0000000 0.3461538), wk = 0.0029499 k( 149) = ( 0.0000000 0.0000000 0.3653846), wk = 0.0029499 k( 150) = ( 0.0000000 0.0000000 0.3846154), wk = 0.0029499 k( 151) = ( 0.0000000 0.0000000 0.4038462), wk = 0.0029499 k( 152) = ( 0.0000000 0.0000000 0.4230769), wk = 0.0029499 k( 153) = ( 0.0000000 0.0000000 0.4423077), wk = 0.0029499 k( 154) = ( 0.0000000 0.0000000 0.4615385), wk = 0.0029499 k( 155) = ( 0.0000000 0.0000000 0.4807692), wk = 0.0029499 k( 156) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029499 k( 157) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029499 k( 158) = ( 0.0000000 0.0135135 0.5000000), wk = 0.0029499 k( 159) = ( 0.0000000 0.0270270 0.5000000), wk = 0.0029499 k( 160) = ( 0.0000000 0.0405405 0.5000000), wk = 0.0029499 k( 161) = ( 0.0000000 0.0540540 0.5000000), wk = 0.0029499 k( 162) = ( 0.0000000 0.0675676 0.5000000), wk = 0.0029499 k( 163) = ( 0.0000000 0.0810811 0.5000000), wk = 0.0029499 k( 164) = ( 0.0000000 0.0945946 0.5000000), wk = 0.0029499 k( 165) = ( 0.0000000 0.1081081 0.5000000), wk = 0.0029499 k( 166) = ( 0.0000000 0.1216216 0.5000000), wk = 0.0029499 k( 167) = ( 0.0000000 0.1351351 0.5000000), wk = 0.0029499 k( 168) = ( 0.0000000 0.1486486 0.5000000), wk = 0.0029499 k( 169) = ( 0.0000000 0.1621622 0.5000000), wk = 0.0029499 k( 170) = ( 0.0000000 0.1756757 0.5000000), wk = 0.0029499 k( 171) = ( 0.0000000 0.1891892 0.5000000), wk = 0.0029499 k( 172) = ( 0.0000000 0.2027027 0.5000000), wk = 0.0029499 k( 173) = ( 0.0000000 0.2162162 0.5000000), wk = 0.0029499 k( 174) = ( 0.0000000 0.2297297 0.5000000), wk = 0.0029499 k( 175) = ( 0.0000000 0.2432432 0.5000000), wk = 0.0029499 k( 176) = ( 0.0000000 0.2567568 0.5000000), wk = 0.0029499 k( 177) = ( 0.0000000 0.2702703 0.5000000), wk = 0.0029499 k( 178) = ( 0.0000000 0.2837838 0.5000000), wk = 0.0029499 k( 179) = ( 0.0000000 0.2972973 0.5000000), wk = 0.0029499 k( 180) = ( 0.0000000 0.3108108 0.5000000), wk = 0.0029499 k( 181) = ( 0.0000000 0.3243243 0.5000000), wk = 0.0029499 k( 182) = ( 0.0000000 0.3378378 0.5000000), wk = 0.0029499 k( 183) = ( 0.0000000 0.3513514 0.5000000), wk = 0.0029499 k( 184) = ( 0.0000000 0.3648649 0.5000000), wk = 0.0029499 k( 185) = ( 0.0000000 0.3783784 0.5000000), wk = 0.0029499 k( 186) = ( 0.0000000 0.3918919 0.5000000), wk = 0.0029499 k( 187) = ( 0.0000000 0.4054054 0.5000000), wk = 0.0029499 k( 188) = ( 0.0000000 0.4189189 0.5000000), wk = 0.0029499 k( 189) = ( 0.0000000 0.4324324 0.5000000), wk = 0.0029499 k( 190) = ( 0.0000000 0.4459459 0.5000000), wk = 0.0029499 k( 191) = ( 0.0000000 0.4594595 0.5000000), wk = 0.0029499 k( 192) = ( 0.0000000 0.4729730 0.5000000), wk = 0.0029499 k( 193) = ( 0.0000000 0.4864865 0.5000000), wk = 0.0029499 k( 194) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0029499 k( 195) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0029499 k( 196) = ( 0.0135135 0.5000000 0.5000000), wk = 0.0029499 k( 197) = ( 0.0270270 0.5000000 0.5000000), wk = 0.0029499 k( 198) = ( 0.0405405 0.5000000 0.5000000), wk = 0.0029499 k( 199) = ( 0.0540540 0.5000000 0.5000000), wk = 0.0029499 k( 200) = ( 0.0675676 0.5000000 0.5000000), wk = 0.0029499 k( 201) = ( 0.0810811 0.5000000 0.5000000), wk = 0.0029499 k( 202) = ( 0.0945946 0.5000000 0.5000000), wk = 0.0029499 k( 203) = ( 0.1081081 0.5000000 0.5000000), wk = 0.0029499 k( 204) = ( 0.1216216 0.5000000 0.5000000), wk = 0.0029499 k( 205) = ( 0.1351351 0.5000000 0.5000000), wk = 0.0029499 k( 206) = ( 0.1486486 0.5000000 0.5000000), wk = 0.0029499 k( 207) = ( 0.1621622 0.5000000 0.5000000), wk = 0.0029499 k( 208) = ( 0.1756757 0.5000000 0.5000000), wk = 0.0029499 k( 209) = ( 0.1891892 0.5000000 0.5000000), wk = 0.0029499 k( 210) = ( 0.2027027 0.5000000 0.5000000), wk = 0.0029499 k( 211) = ( 0.2162162 0.5000000 0.5000000), wk = 0.0029499 k( 212) = ( 0.2297297 0.5000000 0.5000000), wk = 0.0029499 k( 213) = ( 0.2432432 0.5000000 0.5000000), wk = 0.0029499 k( 214) = ( 0.2567568 0.5000000 0.5000000), wk = 0.0029499 k( 215) = ( 0.2702703 0.5000000 0.5000000), wk = 0.0029499 k( 216) = ( 0.2837838 0.5000000 0.5000000), wk = 0.0029499 k( 217) = ( 0.2972973 0.5000000 0.5000000), wk = 0.0029499 k( 218) = ( 0.3108108 0.5000000 0.5000000), wk = 0.0029499 k( 219) = ( 0.3243243 0.5000000 0.5000000), wk = 0.0029499 k( 220) = ( 0.3378378 0.5000000 0.5000000), wk = 0.0029499 k( 221) = ( 0.3513514 0.5000000 0.5000000), wk = 0.0029499 k( 222) = ( 0.3648649 0.5000000 0.5000000), wk = 0.0029499 k( 223) = ( 0.3783784 0.5000000 0.5000000), wk = 0.0029499 k( 224) = ( 0.3918919 0.5000000 0.5000000), wk = 0.0029499 k( 225) = ( 0.4054054 0.5000000 0.5000000), wk = 0.0029499 k( 226) = ( 0.4189189 0.5000000 0.5000000), wk = 0.0029499 k( 227) = ( 0.4324324 0.5000000 0.5000000), wk = 0.0029499 k( 228) = ( 0.4459459 0.5000000 0.5000000), wk = 0.0029499 k( 229) = ( 0.4594595 0.5000000 0.5000000), wk = 0.0029499 k( 230) = ( 0.4729730 0.5000000 0.5000000), wk = 0.0029499 k( 231) = ( 0.4864865 0.5000000 0.5000000), wk = 0.0029499 k( 232) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029499 k( 233) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029499 k( 234) = ( 0.4903846 0.4903846 0.5000000), wk = 0.0029499 k( 235) = ( 0.4807692 0.4807692 0.5000000), wk = 0.0029499 k( 236) = ( 0.4711538 0.4711538 0.5000000), wk = 0.0029499 k( 237) = ( 0.4615385 0.4615385 0.5000000), wk = 0.0029499 k( 238) = ( 0.4519231 0.4519231 0.5000000), wk = 0.0029499 k( 239) = ( 0.4423077 0.4423077 0.5000000), wk = 0.0029499 k( 240) = ( 0.4326923 0.4326923 0.5000000), wk = 0.0029499 k( 241) = ( 0.4230769 0.4230769 0.5000000), wk = 0.0029499 k( 242) = ( 0.4134615 0.4134615 0.5000000), wk = 0.0029499 k( 243) = ( 0.4038462 0.4038462 0.5000000), wk = 0.0029499 k( 244) = ( 0.3942308 0.3942308 0.5000000), wk = 0.0029499 k( 245) = ( 0.3846154 0.3846154 0.5000000), wk = 0.0029499 k( 246) = ( 0.3750000 0.3750000 0.5000000), wk = 0.0029499 k( 247) = ( 0.3653846 0.3653846 0.5000000), wk = 0.0029499 k( 248) = ( 0.3557692 0.3557692 0.5000000), wk = 0.0029499 k( 249) = ( 0.3461538 0.3461538 0.5000000), wk = 0.0029499 k( 250) = ( 0.3365385 0.3365385 0.5000000), wk = 0.0029499 k( 251) = ( 0.3269231 0.3269231 0.5000000), wk = 0.0029499 k( 252) = ( 0.3173077 0.3173077 0.5000000), wk = 0.0029499 k( 253) = ( 0.3076923 0.3076923 0.5000000), wk = 0.0029499 k( 254) = ( 0.2980769 0.2980769 0.5000000), wk = 0.0029499 k( 255) = ( 0.2884615 0.2884615 0.5000000), wk = 0.0029499 k( 256) = ( 0.2788462 0.2788462 0.5000000), wk = 0.0029499 k( 257) = ( 0.2692308 0.2692308 0.5000000), wk = 0.0029499 k( 258) = ( 0.2596154 0.2596154 0.5000000), wk = 0.0029499 k( 259) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0029499 k( 260) = ( 0.2403846 0.2403846 0.5000000), wk = 0.0029499 k( 261) = ( 0.2307692 0.2307692 0.5000000), wk = 0.0029499 k( 262) = ( 0.2211539 0.2211539 0.5000000), wk = 0.0029499 k( 263) = ( 0.2115385 0.2115385 0.5000000), wk = 0.0029499 k( 264) = ( 0.2019231 0.2019231 0.5000000), wk = 0.0029499 k( 265) = ( 0.1923077 0.1923077 0.5000000), wk = 0.0029499 k( 266) = ( 0.1826923 0.1826923 0.5000000), wk = 0.0029499 k( 267) = ( 0.1730769 0.1730769 0.5000000), wk = 0.0029499 k( 268) = ( 0.1634615 0.1634615 0.5000000), wk = 0.0029499 k( 269) = ( 0.1538461 0.1538461 0.5000000), wk = 0.0029499 k( 270) = ( 0.1442308 0.1442308 0.5000000), wk = 0.0029499 k( 271) = ( 0.1346154 0.1346154 0.5000000), wk = 0.0029499 k( 272) = ( 0.1250000 0.1250000 0.5000000), wk = 0.0029499 k( 273) = ( 0.1153846 0.1153846 0.5000000), wk = 0.0029499 k( 274) = ( 0.1057692 0.1057692 0.5000000), wk = 0.0029499 k( 275) = ( 0.0961538 0.0961538 0.5000000), wk = 0.0029499 k( 276) = ( 0.0865385 0.0865385 0.5000000), wk = 0.0029499 k( 277) = ( 0.0769231 0.0769231 0.5000000), wk = 0.0029499 k( 278) = ( 0.0673077 0.0673077 0.5000000), wk = 0.0029499 k( 279) = ( 0.0576923 0.0576923 0.5000000), wk = 0.0029499 k( 280) = ( 0.0480769 0.0480769 0.5000000), wk = 0.0029499 k( 281) = ( 0.0384615 0.0384615 0.5000000), wk = 0.0029499 k( 282) = ( 0.0288462 0.0288462 0.5000000), wk = 0.0029499 k( 283) = ( 0.0192308 0.0192308 0.5000000), wk = 0.0029499 k( 284) = ( 0.0096154 0.0096154 0.5000000), wk = 0.0029499 k( 285) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029499 k( 286) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0029499 k( 287) = ( 0.0000000 0.5000000 0.0192308), wk = 0.0029499 k( 288) = ( 0.0000000 0.5000000 0.0384615), wk = 0.0029499 k( 289) = ( 0.0000000 0.5000000 0.0576923), wk = 0.0029499 k( 290) = ( 0.0000000 0.5000000 0.0769231), wk = 0.0029499 k( 291) = ( 0.0000000 0.5000000 0.0961538), wk = 0.0029499 k( 292) = ( 0.0000000 0.5000000 0.1153846), wk = 0.0029499 k( 293) = ( 0.0000000 0.5000000 0.1346154), wk = 0.0029499 k( 294) = ( 0.0000000 0.5000000 0.1538461), wk = 0.0029499 k( 295) = ( 0.0000000 0.5000000 0.1730769), wk = 0.0029499 k( 296) = ( 0.0000000 0.5000000 0.1923077), wk = 0.0029499 k( 297) = ( 0.0000000 0.5000000 0.2115385), wk = 0.0029499 k( 298) = ( 0.0000000 0.5000000 0.2307692), wk = 0.0029499 k( 299) = ( 0.0000000 0.5000000 0.2500000), wk = 0.0029499 k( 300) = ( 0.0000000 0.5000000 0.2692308), wk = 0.0029499 k( 301) = ( 0.0000000 0.5000000 0.2884615), wk = 0.0029499 k( 302) = ( 0.0000000 0.5000000 0.3076923), wk = 0.0029499 k( 303) = ( 0.0000000 0.5000000 0.3269231), wk = 0.0029499 k( 304) = ( 0.0000000 0.5000000 0.3461538), wk = 0.0029499 k( 305) = ( 0.0000000 0.5000000 0.3653846), wk = 0.0029499 k( 306) = ( 0.0000000 0.5000000 0.3846154), wk = 0.0029499 k( 307) = ( 0.0000000 0.5000000 0.4038462), wk = 0.0029499 k( 308) = ( 0.0000000 0.5000000 0.4230769), wk = 0.0029499 k( 309) = ( 0.0000000 0.5000000 0.4423077), wk = 0.0029499 k( 310) = ( 0.0000000 0.5000000 0.4615385), wk = 0.0029499 k( 311) = ( 0.0000000 0.5000000 0.4807692), wk = 0.0029499 k( 312) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0029499 k( 313) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0029499 k( 314) = ( 0.5000000 0.5000000 0.0192308), wk = 0.0029499 k( 315) = ( 0.5000000 0.5000000 0.0384615), wk = 0.0029499 k( 316) = ( 0.5000000 0.5000000 0.0576923), wk = 0.0029499 k( 317) = ( 0.5000000 0.5000000 0.0769231), wk = 0.0029499 k( 318) = ( 0.5000000 0.5000000 0.0961538), wk = 0.0029499 k( 319) = ( 0.5000000 0.5000000 0.1153846), wk = 0.0029499 k( 320) = ( 0.5000000 0.5000000 0.1346154), wk = 0.0029499 k( 321) = ( 0.5000000 0.5000000 0.1538461), wk = 0.0029499 k( 322) = ( 0.5000000 0.5000000 0.1730769), wk = 0.0029499 k( 323) = ( 0.5000000 0.5000000 0.1923077), wk = 0.0029499 k( 324) = ( 0.5000000 0.5000000 0.2115385), wk = 0.0029499 k( 325) = ( 0.5000000 0.5000000 0.2307692), wk = 0.0029499 k( 326) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0029499 k( 327) = ( 0.5000000 0.5000000 0.2692308), wk = 0.0029499 k( 328) = ( 0.5000000 0.5000000 0.2884615), wk = 0.0029499 k( 329) = ( 0.5000000 0.5000000 0.3076923), wk = 0.0029499 k( 330) = ( 0.5000000 0.5000000 0.3269231), wk = 0.0029499 k( 331) = ( 0.5000000 0.5000000 0.3461538), wk = 0.0029499 k( 332) = ( 0.5000000 0.5000000 0.3653846), wk = 0.0029499 k( 333) = ( 0.5000000 0.5000000 0.3846154), wk = 0.0029499 k( 334) = ( 0.5000000 0.5000000 0.4038462), wk = 0.0029499 k( 335) = ( 0.5000000 0.5000000 0.4230769), wk = 0.0029499 k( 336) = ( 0.5000000 0.5000000 0.4423077), wk = 0.0029499 k( 337) = ( 0.5000000 0.5000000 0.4615385), wk = 0.0029499 k( 338) = ( 0.5000000 0.5000000 0.4807692), wk = 0.0029499 k( 339) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029499 Dense grid: 47905 G-vectors FFT dimensions: ( 45, 45, 60) Smooth grid: 31853 G-vectors FFT dimensions: ( 36, 36, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 238, 36) NL pseudopotentials 0.25 Mb ( 119, 136) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1332) G-vector shells 0.00 Mb ( 636) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.52 Mb ( 238, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.15 Mb ( 136, 2, 36) The potential is recalculated from file : ./AgSbTe2.save/charge-density.dat Starting wfc are 42 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.0 secs Computing kpt #: 2 total cpu time spent up to now is 3.3 secs Computing kpt #: 3 total cpu time spent up to now is 3.6 secs Computing kpt #: 4 total cpu time spent up to now is 3.8 secs Computing kpt #: 5 total cpu time spent up to now is 4.1 secs Computing kpt #: 6 total cpu time spent up to now is 4.4 secs Computing kpt #: 7 total cpu time spent up to now is 4.7 secs Computing kpt #: 8 total cpu time spent up to now is 5.0 secs Computing kpt #: 9 total cpu time spent up to now is 5.3 secs Computing kpt #: 10 total cpu time spent up to now is 5.5 secs Computing kpt #: 11 total cpu time spent up to now is 5.8 secs Computing kpt #: 12 total cpu time spent up to now is 6.1 secs Computing kpt #: 13 total cpu time spent up to now is 6.4 secs Computing kpt #: 14 total cpu time spent up to now is 6.7 secs Computing kpt #: 15 total cpu time spent up to now is 6.9 secs Computing kpt #: 16 total cpu time spent up to now is 7.2 secs Computing kpt #: 17 total cpu time spent up to now is 7.5 secs Computing kpt #: 18 total cpu time spent up to now is 7.8 secs Computing kpt #: 19 total cpu time spent up to now is 8.1 secs Computing kpt #: 20 total cpu time spent up to now is 8.4 secs Computing kpt #: 21 total cpu time spent up to now is 8.6 secs Computing kpt #: 22 total cpu time spent up to now is 8.9 secs Computing kpt #: 23 total cpu time spent up to now is 9.1 secs Computing kpt #: 24 total cpu time spent up to now is 9.4 secs Computing kpt #: 25 total cpu time spent up to now is 9.6 secs Computing kpt #: 26 total cpu time spent up to now is 9.9 secs Computing kpt #: 27 total cpu time spent up to now is 10.1 secs Computing kpt #: 28 total cpu time spent up to now is 10.4 secs Computing kpt #: 29 total cpu time spent up to now is 10.6 secs Computing kpt #: 30 total cpu time spent up to now is 10.9 secs Computing kpt #: 31 total cpu time spent up to now is 11.2 secs Computing kpt #: 32 total cpu time spent up to now is 11.4 secs Computing kpt #: 33 total cpu time spent up to now is 11.7 secs Computing kpt #: 34 total cpu time spent up to now is 12.0 secs Computing kpt #: 35 total cpu time spent up to now is 12.3 secs Computing kpt #: 36 total cpu time spent up to now is 12.7 secs Computing kpt #: 37 total cpu time spent up to now is 13.0 secs Computing kpt #: 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17.6 secs Computing kpt #: 54 total cpu time spent up to now is 17.9 secs Computing kpt #: 55 total cpu time spent up to now is 18.2 secs Computing kpt #: 56 total cpu time spent up to now is 18.4 secs Computing kpt #: 57 total cpu time spent up to now is 18.7 secs Computing kpt #: 58 total cpu time spent up to now is 18.9 secs Computing kpt #: 59 total cpu time spent up to now is 19.2 secs Computing kpt #: 60 total cpu time spent up to now is 19.4 secs Computing kpt #: 61 total cpu time spent up to now is 19.7 secs Computing kpt #: 62 total cpu time spent up to now is 19.9 secs Computing kpt #: 63 total cpu time spent up to now is 20.2 secs Computing kpt #: 64 total cpu time spent up to now is 20.4 secs Computing kpt #: 65 total cpu time spent up to now is 20.7 secs Computing kpt #: 66 total cpu time spent up to now is 20.9 secs Computing kpt #: 67 total cpu time spent up to now is 21.2 secs Computing kpt #: 68 total cpu time spent up to now is 21.4 secs Computing kpt #: 69 total cpu time spent up to now is 21.6 secs Computing kpt #: 70 total cpu time spent up to now is 21.9 secs Computing kpt #: 71 total cpu time spent up to now is 22.1 secs Computing kpt #: 72 total cpu time spent up to now is 22.3 secs Computing kpt #: 73 total cpu time spent up to now is 22.5 secs Computing kpt #: 74 total cpu time spent up to now is 22.7 secs Computing kpt #: 75 total cpu time spent up to now is 22.9 secs Computing kpt #: 76 total cpu time spent up to now is 23.1 secs Computing kpt #: 77 total cpu time spent up to now is 23.4 secs Computing kpt #: 78 total cpu time spent up to now is 23.6 secs Computing kpt #: 79 total cpu time spent up to now is 23.8 secs Computing kpt #: 80 total cpu time spent up to now is 24.0 secs Computing kpt #: 81 total cpu time spent up to now is 24.2 secs Computing kpt #: 82 total cpu time spent up to now is 24.4 secs Computing kpt #: 83 total cpu time spent up to now is 24.7 secs Computing kpt #: 84 total cpu time spent up to now is 24.9 secs Computing kpt #: 85 total cpu time spent up to now is 25.1 secs Computing kpt #: 86 total cpu time spent up to now is 25.4 secs Computing kpt #: 87 total cpu time spent up to now is 25.6 secs Computing kpt #: 88 total cpu time spent up to now is 25.9 secs Computing kpt #: 89 total cpu time spent up to now is 26.1 secs Computing kpt #: 90 total cpu time spent up to now is 26.4 secs Computing kpt #: 91 total cpu time spent up to now is 26.6 secs Computing kpt #: 92 total cpu time spent up to now is 26.9 secs Computing kpt #: 93 total cpu time spent up to now is 27.2 secs Computing kpt #: 94 total cpu time spent up to now is 27.5 secs Computing kpt #: 95 total cpu time spent up to now is 27.7 secs Computing kpt #: 96 total cpu time spent up to now is 28.0 secs Computing kpt #: 97 total cpu time spent up to now is 28.3 secs Computing kpt #: 98 total cpu time spent up to now is 28.5 secs Computing kpt #: 99 total cpu time spent up to now is 28.8 secs Computing kpt #: 100 total cpu time spent up to now is 29.1 secs Computing kpt #: 101 total cpu time spent up to now is 29.3 secs Computing kpt #: 102 total cpu time spent up to now is 29.6 secs Computing kpt #: 103 total cpu time spent up to now is 29.8 secs Computing kpt #: 104 total cpu time spent up to now is 30.1 secs Computing kpt #: 105 total cpu time spent up to now is 30.4 secs Computing kpt #: 106 total cpu time spent up to now is 30.7 secs Computing kpt #: 107 total cpu time spent up to now is 31.0 secs Computing kpt #: 108 total cpu time spent up to now is 31.3 secs Computing kpt #: 109 total cpu time spent up to now is 31.6 secs Computing kpt #: 110 total cpu time spent up to now is 31.9 secs Computing kpt #: 111 total cpu time spent up to now is 32.2 secs Computing kpt #: 112 total cpu time spent up to now is 32.5 secs Computing kpt #: 113 total cpu time spent up to now is 32.8 secs Computing kpt #: 114 total cpu time spent up to now is 33.2 secs Computing kpt #: 115 total cpu time spent up to now is 33.5 secs Computing kpt #: 116 total cpu time spent up to now is 33.8 secs Computing kpt #: 117 total cpu time spent up to now is 34.1 secs Computing kpt #: 118 total cpu time spent up to now is 34.3 secs Computing kpt #: 119 total cpu time spent up to now is 34.6 secs Computing kpt #: 120 total cpu time spent up to now is 34.9 secs Computing kpt #: 121 total cpu time spent up to now is 35.2 secs Computing kpt #: 122 total cpu time spent up to now is 35.5 secs Computing kpt #: 123 total cpu time spent up to now is 35.8 secs Computing kpt #: 124 total cpu time spent up to now is 36.0 secs Computing kpt #: 125 total cpu time spent up to now is 36.3 secs Computing kpt #: 126 total cpu time spent up to now is 36.6 secs Computing kpt #: 127 total cpu time spent up to now is 36.9 secs Computing kpt #: 128 total cpu time spent up to now is 37.1 secs Computing kpt #: 129 total cpu time spent up to now is 37.4 secs Computing kpt #: 130 total cpu time spent up to now is 37.7 secs Computing kpt #: 131 total cpu time spent up to now is 38.0 secs Computing kpt #: 132 total cpu time spent up to now is 38.2 secs Computing kpt #: 133 total cpu time spent up to now is 38.5 secs Computing kpt #: 134 total cpu time spent up to now is 38.8 secs Computing kpt #: 135 total cpu time spent up to now is 39.0 secs Computing kpt #: 136 total cpu time spent up to now is 39.3 secs Computing kpt #: 137 total cpu time spent up to now is 39.6 secs Computing kpt #: 138 total cpu time spent up to now is 39.9 secs Computing kpt #: 139 total cpu time spent up to now is 40.2 secs Computing kpt #: 140 total cpu time spent up to now is 40.5 secs Computing kpt #: 141 total cpu time spent up to now is 40.7 secs Computing kpt #: 142 total cpu time spent up to now is 41.0 secs Computing kpt #: 143 total cpu time spent up to now is 41.3 secs Computing kpt #: 144 total cpu time spent up to now is 41.5 secs Computing kpt #: 145 total cpu time spent up to now is 41.8 secs Computing kpt #: 146 total cpu time spent up to now is 42.1 secs Computing kpt #: 147 total cpu time spent up to now is 42.4 secs Computing kpt #: 148 total cpu time spent up to now is 42.6 secs Computing kpt #: 149 total cpu time spent up to now is 42.9 secs Computing kpt #: 150 total cpu time spent up to now is 43.2 secs Computing kpt #: 151 total cpu time spent up to now is 43.5 secs Computing kpt #: 152 total cpu time spent up to now is 43.7 secs Computing kpt #: 153 total cpu time spent up to now is 44.0 secs Computing kpt #: 154 total cpu time spent up to now is 44.3 secs Computing kpt #: 155 total cpu time spent up to now is 44.5 secs Computing kpt #: 156 total cpu time spent up to now is 44.8 secs Computing kpt #: 157 total cpu time spent up to now is 45.0 secs Computing kpt #: 158 total cpu time spent up to now is 45.3 secs Computing kpt #: 159 total cpu time spent up to now is 45.5 secs Computing kpt #: 160 total cpu time spent up to now is 45.8 secs Computing kpt #: 161 total cpu time spent up to now is 46.1 secs Computing kpt #: 162 total cpu time spent up to now is 46.4 secs Computing kpt #: 163 total cpu time spent up to now is 46.7 secs Computing kpt #: 164 total cpu time spent up to now is 46.9 secs Computing kpt #: 165 total cpu time spent up to now is 47.2 secs Computing kpt #: 166 total cpu time spent up to now is 47.5 secs Computing kpt #: 167 total cpu time spent up to now is 47.8 secs Computing kpt #: 168 total cpu time spent up to now is 48.1 secs Computing kpt #: 169 total cpu time spent up to now is 48.4 secs Computing kpt #: 170 total cpu time spent up to now is 48.7 secs Computing kpt #: 171 total cpu time spent up to now is 49.0 secs Computing kpt #: 172 total cpu time spent up to now is 49.2 secs Computing kpt #: 173 total cpu time spent up to now is 49.5 secs Computing kpt #: 174 total cpu time spent up to now is 49.7 secs Computing kpt #: 175 total cpu time spent up to now is 50.0 secs Computing kpt #: 176 total cpu time spent up to now is 50.2 secs Computing kpt #: 177 total cpu time spent up to now is 50.5 secs Computing kpt #: 178 total cpu time spent up to now is 50.7 secs Computing kpt #: 179 total cpu time spent up to now is 51.0 secs Computing kpt #: 180 total cpu time spent up to now is 51.2 secs Computing kpt #: 181 total cpu time spent up to now is 51.5 secs Computing kpt #: 182 total cpu time spent up to now is 51.7 secs Computing kpt #: 183 total cpu time spent up to now is 52.0 secs Computing kpt #: 184 total cpu time spent up to now is 52.2 secs Computing kpt #: 185 total cpu time spent up to now is 52.5 secs Computing kpt #: 186 total cpu time spent up to now is 52.7 secs Computing kpt #: 187 total cpu time spent up to now is 53.0 secs Computing kpt #: 188 total cpu time spent up to now is 53.2 secs Computing kpt #: 189 total cpu time spent up to now is 53.5 secs Computing kpt #: 190 total cpu time spent up to now is 53.8 secs Computing kpt #: 191 total cpu time spent up to now is 54.1 secs Computing kpt #: 192 total cpu time spent up to now is 54.4 secs Computing kpt #: 193 total cpu time spent up to now is 54.7 secs Computing kpt #: 194 total cpu time spent up to now is 54.9 secs Computing kpt #: 195 total cpu time spent up to now is 55.2 secs Computing kpt #: 196 total cpu time spent up to now is 55.5 secs Computing kpt #: 197 total cpu time spent up to now is 55.8 secs Computing kpt #: 198 total cpu time spent up to now is 56.2 secs Computing kpt #: 199 total cpu time spent up to now is 56.5 secs Computing kpt #: 200 total cpu time spent up to now is 56.8 secs Computing kpt #: 201 total cpu time spent up to now is 57.1 secs Computing kpt #: 202 total cpu time spent up to now is 57.5 secs Computing kpt #: 203 total cpu time spent up to now is 57.7 secs Computing kpt #: 204 total cpu time spent up to now is 58.0 secs Computing kpt #: 205 total cpu time spent up to now is 58.3 secs Computing kpt #: 206 total cpu time spent up to now is 58.5 secs Computing kpt #: 207 total cpu time spent up to now is 58.8 secs Computing kpt #: 208 total cpu time spent up to now is 59.0 secs Computing kpt #: 209 total cpu time spent up to now is 59.3 secs Computing kpt #: 210 total cpu time spent up to now is 59.5 secs Computing kpt #: 211 total cpu time spent up to now is 59.8 secs Computing kpt #: 212 total cpu time spent up to now is 60.0 secs Computing kpt #: 213 total cpu time spent up to now is 60.3 secs Computing kpt #: 214 total cpu time spent up to now is 60.5 secs Computing kpt #: 215 total cpu time spent up to now is 60.8 secs Computing kpt #: 216 total cpu time spent up to now is 61.0 secs Computing kpt #: 217 total cpu time spent up to now is 61.3 secs Computing kpt #: 218 total cpu time spent up to now is 61.6 secs Computing kpt #: 219 total cpu time spent up to now is 61.8 secs Computing kpt #: 220 total cpu time spent up to now is 62.1 secs Computing kpt #: 221 total cpu time spent up to now is 62.4 secs Computing kpt #: 222 total cpu time spent up to now is 62.6 secs Computing kpt #: 223 total cpu time spent up to now is 62.9 secs Computing kpt #: 224 total cpu time spent up to now is 63.2 secs Computing kpt #: 225 total cpu time spent up to now is 63.5 secs Computing kpt #: 226 total cpu time spent up to now is 63.7 secs Computing kpt #: 227 total cpu time spent up to now is 64.0 secs Computing kpt #: 228 total cpu time spent up to now is 64.3 secs Computing kpt #: 229 total cpu time spent up to now is 64.6 secs Computing kpt #: 230 total cpu time spent up to now is 64.9 secs Computing kpt #: 231 total cpu time spent up to now is 65.2 secs Computing kpt #: 232 total cpu time spent up to now is 65.7 secs Computing kpt #: 233 total cpu time spent up to now is 66.0 secs Computing kpt #: 234 total cpu time spent up to now is 66.3 secs Computing kpt #: 235 total cpu time spent up to now is 66.7 secs Computing kpt #: 236 total cpu time spent up to now is 67.0 secs Computing kpt #: 237 total cpu time spent up to now is 67.2 secs Computing kpt #: 238 total cpu time spent up to now is 67.5 secs Computing kpt #: 239 total cpu time spent up to now is 67.8 secs Computing kpt #: 240 total cpu time spent up to now is 68.1 secs Computing kpt #: 241 total cpu time spent up to now is 68.4 secs Computing kpt #: 242 total cpu time spent up to now is 68.8 secs Computing kpt #: 243 total cpu time spent up to now is 69.1 secs Computing kpt #: 244 total cpu time spent up to now is 69.5 secs Computing kpt #: 245 total cpu time spent up to now is 69.8 secs Computing kpt #: 246 total cpu time spent up to now is 70.2 secs Computing kpt #: 247 total cpu time spent up to now is 70.6 secs Computing kpt #: 248 total cpu time spent up to now is 71.0 secs Computing kpt #: 249 total cpu time spent up to now is 71.3 secs Computing kpt #: 250 total cpu time spent up to now is 71.7 secs Computing kpt #: 251 total cpu time spent up to now is 72.0 secs Computing kpt #: 252 total cpu time spent up to now is 72.4 secs Computing kpt #: 253 total cpu time spent up to now is 72.7 secs Computing kpt #: 254 total cpu time spent up to now is 73.0 secs Computing kpt #: 255 total cpu time spent up to now is 73.3 secs Computing kpt #: 256 total cpu time spent up to now is 73.6 secs Computing kpt #: 257 total cpu time spent up to now is 73.9 secs Computing kpt #: 258 total cpu time spent up to now is 74.1 secs Computing kpt #: 259 total cpu time spent up to now is 74.4 secs Computing kpt #: 260 total cpu time spent up to now is 74.7 secs Computing kpt #: 261 total cpu time spent up to now is 75.0 secs Computing kpt #: 262 total cpu time spent up to now is 75.4 secs Computing kpt #: 263 total cpu time spent up to now is 75.7 secs Computing kpt #: 264 total cpu time spent up to now is 76.1 secs Computing kpt #: 265 total cpu time spent up to now is 76.3 secs Computing kpt #: 266 total cpu time spent up to now is 76.6 secs Computing kpt #: 267 total cpu time spent up to now is 76.9 secs Computing kpt #: 268 total cpu time spent up to now is 77.1 secs Computing kpt #: 269 total cpu time spent up to now is 77.4 secs Computing kpt #: 270 total cpu time spent up to now is 77.7 secs Computing kpt #: 271 total cpu time spent up to now is 78.0 secs Computing kpt #: 272 total cpu time spent up to now is 78.3 secs Computing kpt #: 273 total cpu time spent up to now is 78.6 secs Computing kpt #: 274 total cpu time spent up to now is 78.9 secs Computing kpt #: 275 total cpu time spent up to now is 79.2 secs Computing kpt #: 276 total cpu time spent up to now is 79.5 secs Computing kpt #: 277 total cpu time spent up to now is 79.8 secs Computing kpt #: 278 total cpu time spent up to now is 80.1 secs Computing kpt #: 279 total cpu time spent up to now is 80.3 secs Computing kpt #: 280 total cpu time spent up to now is 80.6 secs Computing kpt #: 281 total cpu time spent up to now is 80.9 secs Computing kpt #: 282 total cpu time spent up to now is 81.1 secs Computing kpt #: 283 total cpu time spent up to now is 81.4 secs Computing kpt #: 284 total cpu time spent up to now is 81.7 secs Computing kpt #: 285 total cpu time spent up to now is 81.9 secs Computing kpt #: 286 total cpu time spent up to now is 82.2 secs Computing kpt #: 287 total cpu time spent up to now is 82.6 secs Computing kpt #: 288 total cpu time spent up to now is 82.9 secs Computing kpt #: 289 total cpu time spent up to now is 83.2 secs Computing kpt #: 290 total cpu time spent up to now is 83.5 secs Computing kpt #: 291 total cpu time spent up to now is 83.9 secs Computing kpt #: 292 total cpu time spent up to now is 84.2 secs Computing kpt #: 293 total cpu time spent up to now is 84.5 secs Computing kpt #: 294 total cpu time spent up to now is 84.8 secs Computing kpt #: 295 total cpu time spent up to now is 85.2 secs Computing kpt #: 296 total cpu time spent up to now is 85.5 secs Computing kpt #: 297 total cpu time spent up to now is 85.8 secs Computing kpt #: 298 total cpu time spent up to now is 86.1 secs Computing kpt #: 299 total cpu time spent up to now is 86.5 secs Computing kpt #: 300 total cpu time spent up to now is 86.8 secs Computing kpt #: 301 total cpu time spent up to now is 87.1 secs Computing kpt #: 302 total cpu time spent up to now is 87.4 secs Computing kpt #: 303 total cpu time spent up to now is 87.7 secs Computing kpt #: 304 total cpu time spent up to now is 88.0 secs Computing kpt #: 305 total cpu time spent up to now is 88.4 secs Computing kpt #: 306 total cpu time spent up to now is 88.7 secs Computing kpt #: 307 total cpu time spent up to now is 89.0 secs Computing kpt #: 308 total cpu time spent up to now is 89.3 secs Computing kpt #: 309 total cpu time spent up to now is 89.6 secs Computing kpt #: 310 total cpu time spent up to now is 89.9 secs Computing kpt #: 311 total cpu time spent up to now is 90.1 secs Computing kpt #: 312 total cpu time spent up to now is 90.4 secs Computing kpt #: 313 total cpu time spent up to now is 90.7 secs Computing kpt #: 314 total cpu time spent up to now is 90.9 secs Computing kpt #: 315 total cpu time spent up to now is 91.1 secs Computing kpt #: 316 total cpu time spent up to now is 91.3 secs Computing kpt #: 317 total cpu time spent up to now is 91.5 secs Computing kpt #: 318 total cpu time spent up to now is 91.8 secs Computing kpt #: 319 total cpu time spent up to now is 92.0 secs Computing kpt #: 320 total cpu time spent up to now is 92.2 secs Computing kpt #: 321 total cpu time spent up to now is 92.5 secs Computing kpt #: 322 total cpu time spent up to now is 92.7 secs Computing kpt #: 323 total cpu time spent up to now is 92.9 secs Computing kpt #: 324 total cpu time spent up to now is 93.2 secs Computing kpt #: 325 total cpu time spent up to now is 93.4 secs Computing kpt #: 326 total cpu time spent up to now is 93.7 secs Computing kpt #: 327 total cpu time spent up to now is 93.9 secs Computing kpt #: 328 total cpu time spent up to now is 94.2 secs Computing kpt #: 329 total cpu time spent up to now is 94.4 secs Computing kpt #: 330 total cpu time spent up to now is 94.7 secs Computing kpt #: 331 total cpu time spent up to now is 94.9 secs Computing kpt #: 332 total cpu time spent up to now is 95.2 secs Computing kpt #: 333 total cpu time spent up to now is 95.4 secs Computing kpt #: 334 total cpu time spent up to now is 95.7 secs Computing kpt #: 335 total cpu time spent up to now is 96.0 secs Computing kpt #: 336 total cpu time spent up to now is 96.2 secs Computing kpt #: 337 total cpu time spent up to now is 96.5 secs Computing kpt #: 338 total cpu time spent up to now is 96.8 secs Computing kpt #: 339 total cpu time spent up to now is 97.3 secs ethr = 3.57E-08, avg # of iterations = 18.8 total cpu time spent up to now is 97.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4001 PWs) bands (ev): -5.7337 -5.7337 -3.4153 -3.4153 0.4102 0.4102 1.9449 1.9449 3.1402 3.1402 3.3022 3.3022 3.3207 3.3207 3.6531 3.6531 3.7953 3.7953 3.8316 3.8316 3.9171 3.9171 5.8189 5.8189 6.5238 6.5238 6.8338 6.8338 8.3309 8.3309 10.1201 10.1201 10.5662 10.5662 11.3651 11.3651 k = 0.0000 0.0135-0.0000 ( 3983 PWs) bands (ev): -5.7324 -5.7324 -3.4151 -3.4151 0.4045 0.4045 1.9457 1.9457 3.1396 3.1396 3.2983 3.2983 3.3266 3.3266 3.6534 3.6534 3.7938 3.7938 3.8335 3.8335 3.9202 3.9202 5.8171 5.8171 6.5203 6.5203 6.8277 6.8277 8.3447 8.3447 10.1253 10.1253 10.5582 10.5582 11.3545 11.3545 k = 0.0000 0.0270-0.0000 ( 3983 PWs) bands (ev): -5.7286 -5.7286 -3.4144 -3.4144 0.3877 0.3877 1.9482 1.9482 3.1377 3.1377 3.2916 3.2916 3.3386 3.3386 3.6541 3.6541 3.7903 3.7903 3.8379 3.8379 3.9299 3.9299 5.8116 5.8116 6.5088 6.5088 6.8116 6.8116 8.3849 8.3849 10.1409 10.1409 10.5341 10.5341 11.3231 11.3231 k = 0.0000 0.0405-0.0000 ( 3983 PWs) bands (ev): -5.7223 -5.7223 -3.4132 -3.4132 0.3600 0.3600 1.9525 1.9525 3.1345 3.1345 3.2853 3.2853 3.3531 3.3531 3.6557 3.6557 3.7862 3.7862 3.8423 3.8423 3.9469 3.9469 5.8022 5.8022 6.4869 6.4869 6.7918 6.7918 8.4481 8.4481 10.1666 10.1666 10.4948 10.4948 11.2723 11.2723 k = 0.0000 0.0541-0.0000 ( 3975 PWs) bands (ev): -5.7135 -5.7135 -3.4117 -3.4117 0.3222 0.3222 1.9583 1.9583 3.1301 3.1301 3.2795 3.2795 3.3691 3.3691 3.6586 3.6586 3.7824 3.7824 3.8454 3.8454 3.9717 3.9717 5.7881 5.7881 6.4519 6.4519 6.7756 6.7756 8.5301 8.5301 10.2018 10.2018 10.4416 10.4416 11.2041 11.2041 k = 0.0000 0.0676-0.0000 ( 3983 PWs) bands (ev): -5.7022 -5.7022 -3.4098 -3.4098 0.2752 0.2752 1.9658 1.9658 3.1244 3.1244 3.2742 3.2742 3.3854 3.3854 3.6636 3.6636 3.7789 3.7789 3.8470 3.8470 4.0041 4.0041 5.7687 5.7687 6.4036 6.4036 6.7678 6.7678 8.6266 8.6266 10.2434 10.2434 10.3784 10.3784 11.1207 11.1207 k = 0.0000 0.0811-0.0000 ( 3991 PWs) bands (ev): -5.6884 -5.6884 -3.4076 -3.4076 0.2197 0.2197 1.9749 1.9749 3.1175 3.1175 3.2688 3.2688 3.4010 3.4010 3.6715 3.6715 3.7758 3.7758 3.8477 3.8477 4.0434 4.0434 5.7433 5.7433 6.3449 6.3449 6.7700 6.7700 8.7340 8.7340 10.2585 10.2585 10.3392 10.3392 11.0248 11.0248 k = 0.0000 0.0946-0.0000 ( 3987 PWs) bands (ev): -5.6721 -5.6721 -3.4053 -3.4053 0.1569 0.1569 1.9856 1.9856 3.1095 3.1095 3.2633 3.2633 3.4150 3.4150 3.6832 3.6832 3.7730 3.7730 3.8478 3.8478 4.0891 4.0891 5.7112 5.7112 6.2803 6.2803 6.7811 6.7811 8.8492 8.8492 10.1855 10.1855 10.3861 10.3861 10.9192 10.9192 k = 0.0000 0.1081-0.0000 ( 3983 PWs) bands (ev): -5.6534 -5.6534 -3.4029 -3.4029 0.0878 0.0878 1.9977 1.9977 3.1003 3.1003 3.2571 3.2571 3.4263 3.4263 3.6991 3.6991 3.7706 3.7706 3.8478 3.8478 4.1403 4.1403 5.6718 5.6718 6.2136 6.2136 6.7999 6.7999 8.9700 8.9700 10.0869 10.0869 10.4562 10.4562 10.8077 10.8077 k = 0.0000 0.1216-0.0000 ( 3995 PWs) bands (ev): -5.6321 -5.6321 -3.4006 -3.4006 0.0134 0.0134 2.0112 2.0112 3.0899 3.0899 3.2500 3.2500 3.4348 3.4348 3.7190 3.7190 3.7688 3.7688 3.8480 3.8480 4.1965 4.1965 5.6251 5.6251 6.1478 6.1478 6.8250 6.8250 9.0945 9.0945 9.9779 9.9779 10.5243 10.5243 10.7034 10.7034 k = 0.0000 0.1351-0.0000 ( 3995 PWs) bands (ev): -5.6085 -5.6085 -3.3985 -3.3985 -0.0652 -0.0652 2.0262 2.0262 3.0784 3.0784 3.2416 3.2416 3.4404 3.4404 3.7402 3.7402 3.7699 3.7699 3.8493 3.8493 4.2571 4.2571 5.5719 5.5719 6.0844 6.0844 6.8555 6.8555 9.2210 9.2210 9.8616 9.8616 10.5072 10.5072 10.6893 10.6893 k = 0.0000 0.1486-0.0000 ( 3985 PWs) bands (ev): -5.5824 -5.5824 -3.3967 -3.3967 -0.1471 -0.1471 2.0424 2.0424 3.0659 3.0659 3.2316 3.2316 3.4438 3.4438 3.7515 3.7515 3.7836 3.7836 3.8530 3.8530 4.3213 4.3213 5.5134 5.5134 6.0240 6.0240 6.8907 6.8907 9.3480 9.3480 9.7401 9.7401 10.3938 10.3938 10.7772 10.7772 k = 0.0000 0.1622-0.0000 ( 3987 PWs) bands (ev): -5.5539 -5.5539 -3.3956 -3.3956 -0.2314 -0.2314 2.0598 2.0598 3.0522 3.0522 3.2196 3.2196 3.4456 3.4456 3.7514 3.7514 3.8073 3.8073 3.8626 3.8626 4.3885 4.3885 5.4513 5.4513 5.9662 5.9662 6.9296 6.9296 9.4716 9.4716 9.6174 9.6174 10.2632 10.2632 10.8889 10.8889 k = 0.0000 0.1757-0.0000 ( 3987 PWs) bands (ev): -5.5231 -5.5231 -3.3953 -3.3953 -0.3173 -0.3173 2.0783 2.0783 3.0376 3.0376 3.2052 3.2052 3.4467 3.4467 3.7485 3.7485 3.8254 3.8254 3.8850 3.8850 4.4579 4.4579 5.3875 5.3875 5.9105 5.9105 6.9717 6.9717 9.4744 9.4744 9.6106 9.6106 10.1286 10.1286 11.0124 11.0124 k = 0.0000 0.1892-0.0000 ( 3985 PWs) bands (ev): -5.4899 -5.4899 -3.3961 -3.3961 -0.4039 -0.4039 2.0978 2.0978 3.0219 3.0219 3.1882 3.1882 3.4475 3.4475 3.7447 3.7447 3.8350 3.8350 3.9209 3.9209 4.5287 4.5287 5.3242 5.3242 5.8563 5.8563 7.0162 7.0162 9.3472 9.3472 9.7258 9.7258 9.9964 9.9964 11.1450 11.1450 k = 0.0000 0.2027-0.0000 ( 3981 PWs) bands (ev): -5.4543 -5.4543 -3.3981 -3.3981 -0.4905 -0.4905 2.1182 2.1182 3.0054 3.0054 3.1684 3.1684 3.4486 3.4486 3.7405 3.7405 3.8412 3.8412 3.9645 3.9645 4.5999 4.5999 5.2633 5.2633 5.8029 5.8029 7.0621 7.0621 9.2158 9.2158 9.7891 9.7891 9.9168 9.9168 11.2852 11.2852 k = 0.0000 0.2162-0.0000 ( 3967 PWs) bands (ev): -5.4165 -5.4165 -3.4018 -3.4018 -0.5763 -0.5763 2.1393 2.1393 2.9879 2.9879 3.1458 3.1458 3.4504 3.4504 3.7361 3.7361 3.8468 3.8468 4.0127 4.0127 4.6700 4.6700 5.2070 5.2070 5.7500 5.7500 7.1084 7.1084 9.0844 9.0844 9.6849 9.6849 10.0027 10.0027 11.4303 11.4303 k = 0.0000 0.2297-0.0000 ( 3963 PWs) bands (ev): -5.3765 -5.3765 -3.4073 -3.4073 -0.6608 -0.6608 2.1610 2.1610 2.9694 2.9694 3.1206 3.1206 3.4530 3.4530 3.7317 3.7317 3.8526 3.8526 4.0644 4.0644 4.7364 4.7364 5.1582 5.1582 5.6978 5.6978 7.1540 7.1540 8.9546 8.9546 9.5488 9.5488 10.1185 10.1185 11.5715 11.5715 k = 0.0000 0.2432-0.0000 ( 3963 PWs) bands (ev): -5.3342 -5.3342 -3.4151 -3.4151 -0.7432 -0.7432 2.1832 2.1832 2.9498 2.9498 3.0931 3.0931 3.4567 3.4567 3.7276 3.7276 3.8590 3.8590 4.1188 4.1188 4.7942 4.7942 5.1218 5.1218 5.6467 5.6467 7.1973 7.1973 8.8281 8.8281 9.4095 9.4095 10.2358 10.2358 11.6695 11.6695 k = 0.0000 0.2568-0.0000 ( 3962 PWs) bands (ev): -5.2898 -5.2898 -3.4253 -3.4253 -0.8230 -0.8230 2.2056 2.2056 2.9289 2.9289 3.0640 3.0640 3.4613 3.4613 3.7237 3.7237 3.8662 3.8662 4.1757 4.1757 4.8344 4.8344 5.1060 5.1060 5.5976 5.5976 7.2364 7.2364 8.7064 8.7064 9.2704 9.2704 10.3517 10.3517 11.6994 11.6994 k = 0.0000 0.2703-0.0000 ( 3950 PWs) bands (ev): -5.2434 -5.2434 -3.4384 -3.4384 -0.8997 -0.8997 2.2282 2.2282 2.9064 2.9064 3.0341 3.0341 3.4670 3.4670 3.7204 3.7204 3.8744 3.8744 4.2347 4.2347 4.8482 4.8482 5.1179 5.1179 5.5526 5.5526 7.2689 7.2689 8.5918 8.5918 9.1326 9.1326 10.4656 10.4656 11.7100 11.7100 k = 0.0000 0.2838-0.0000 ( 3954 PWs) bands (ev): -5.1948 -5.1948 -3.4546 -3.4546 -0.9728 -0.9728 2.2507 2.2507 2.8817 2.8817 3.0044 3.0044 3.4736 3.4736 3.7174 3.7174 3.8836 3.8836 4.2952 4.2952 4.8389 4.8389 5.1502 5.1502 5.5162 5.5162 7.2918 7.2918 8.4865 8.4865 8.9974 8.9974 10.5771 10.5771 11.7181 11.7181 k = 0.0000 0.2973-0.0000 ( 3958 PWs) bands (ev): -5.1444 -5.1444 -3.4743 -3.4743 -1.0417 -1.0417 2.2729 2.2729 2.8545 2.8545 2.9761 2.9761 3.4810 3.4810 3.7150 3.7150 3.8939 3.8939 4.3566 4.3566 4.8180 4.8180 5.1836 5.1836 5.4965 5.4965 7.3015 7.3015 8.3928 8.3928 8.8660 8.8660 10.6863 10.6863 11.7272 11.7272 k = 0.0000 0.3108-0.0000 ( 3956 PWs) bands (ev): -5.0920 -5.0920 -3.4975 -3.4975 -1.1062 -1.1062 2.2947 2.2947 2.8245 2.8245 2.9501 2.9501 3.4891 3.4891 3.7133 3.7133 3.9056 3.9056 4.4182 4.4182 4.7936 4.7936 5.1994 5.1994 5.5051 5.5051 7.2945 7.2945 8.3123 8.3123 8.7408 8.7408 10.7930 10.7930 11.7381 11.7381 k = 0.0000 0.3243-0.0000 ( 3958 PWs) bands (ev): -5.0379 -5.0379 -3.5246 -3.5246 -1.1660 -1.1660 2.3158 2.3158 2.7920 2.7920 2.9268 2.9268 3.4978 3.4978 3.7121 3.7121 3.9187 3.9187 4.4785 4.4785 4.7693 4.7693 5.1916 5.1916 5.5452 5.5452 7.2680 7.2680 8.2434 8.2434 8.6259 8.6259 10.8973 10.8973 11.7511 11.7511 k = 0.0000 0.3378-0.0000 ( 3958 PWs) bands (ev): -4.9820 -4.9820 -3.5556 -3.5556 -1.2208 -1.2208 2.3360 2.3360 2.7578 2.7578 2.9062 2.9062 3.5067 3.5067 3.7116 3.7116 3.9333 3.9333 4.5352 4.5352 4.7472 4.7472 5.1694 5.1694 5.6079 5.6079 7.2218 7.2218 8.1793 8.1793 8.5286 8.5286 10.9993 10.9993 11.7659 11.7659 k = 0.0000 0.3514-0.0000 ( 3964 PWs) bands (ev): -4.9246 -4.9246 -3.5906 -3.5906 -1.2704 -1.2704 2.3552 2.3552 2.7228 2.7228 2.8881 2.8881 3.5158 3.5158 3.7117 3.7117 3.9497 3.9497 4.5843 4.5843 4.7288 4.7288 5.1448 5.1448 5.6834 5.6834 7.1576 7.1576 8.1083 8.1083 8.4585 8.4585 11.0988 11.0988 11.7826 11.7826 k = 0.0000 0.3649-0.0000 ( 3966 PWs) bands (ev): -4.8658 -4.8658 -3.6294 -3.6294 -1.3150 -1.3150 2.3731 2.3731 2.6881 2.6881 2.8721 2.8721 3.5247 3.5247 3.7124 3.7124 3.9681 3.9681 4.6195 4.6195 4.7157 4.7157 5.1276 5.1276 5.7662 5.7662 7.0794 7.0794 8.0215 8.0215 8.4207 8.4207 11.1959 11.1959 11.8006 11.8006 k = 0.0000 0.3784-0.0000 ( 3960 PWs) bands (ev): -4.8056 -4.8056 -3.6720 -3.6720 -1.3545 -1.3545 2.3894 2.3894 2.6546 2.6546 2.8580 2.8580 3.5333 3.5333 3.7136 3.7136 3.9886 3.9886 4.6342 4.6342 4.7089 4.7089 5.1261 5.1261 5.8535 5.8535 6.9912 6.9912 7.9204 7.9204 8.4099 8.4099 11.2905 11.2905 11.8197 11.8197 k = 0.0000 0.3919-0.0000 ( 3956 PWs) bands (ev): -4.7445 -4.7445 -3.7180 -3.7180 -1.3889 -1.3889 2.4041 2.4041 2.6231 2.6231 2.8456 2.8456 3.5413 3.5413 3.7153 3.7153 4.0114 4.0114 4.6308 4.6308 4.7018 4.7018 5.1450 5.1450 5.9437 5.9437 6.8969 6.8969 7.8109 7.8109 8.4163 8.4163 11.3823 11.3823 11.8393 11.8393 k = 0.0000 0.4054-0.0000 ( 3960 PWs) bands (ev): -4.6824 -4.6824 -3.7673 -3.7673 -1.4185 -1.4185 2.4167 2.4167 2.5945 2.5945 2.8348 2.8348 3.5486 3.5486 3.7172 3.7172 4.0363 4.0363 4.6171 4.6171 4.6883 4.6883 5.1834 5.1834 6.0358 6.0358 6.7997 6.7997 7.6980 7.6980 8.4323 8.4323 11.4711 11.4711 11.8588 11.8588 k = 0.0000 0.4189-0.0000 ( 3964 PWs) bands (ev): -4.6199 -4.6199 -3.8192 -3.8192 -1.4436 -1.4436 2.4270 2.4270 2.5695 2.5695 2.8255 2.8255 3.5550 3.5550 3.7193 3.7193 4.0635 4.0635 4.5956 4.5956 4.6710 4.6710 5.2358 5.2358 6.1288 6.1288 6.7026 6.7026 7.5850 7.5850 8.4525 8.4525 11.5562 11.5562 11.8775 11.8775 k = 0.0000 0.4324-0.0000 ( 3952 PWs) bands (ev): -4.5573 -4.5573 -3.8731 -3.8731 -1.4642 -1.4642 2.4346 2.4346 2.5489 2.5489 2.8177 2.8177 3.5604 3.5604 3.7215 3.7215 4.0927 4.0927 4.5662 4.5662 4.6554 4.6554 5.2961 5.2961 6.2218 6.2218 6.6082 6.6082 7.4740 7.4740 8.4738 8.4738 11.6367 11.6367 11.8944 11.8945 k = 0.0000 0.4459-0.0000 ( 3956 PWs) bands (ev): -4.4954 -4.4954 -3.9283 -3.9283 -1.4807 -1.4807 2.4393 2.4393 2.5331 2.5331 2.8113 2.8113 3.5648 3.5648 3.7234 3.7234 4.1232 4.1232 4.5311 4.5311 4.6437 4.6437 5.3586 5.3586 6.3130 6.3130 6.5197 6.5197 7.3675 7.3675 8.4937 8.4937 11.7111 11.7111 11.9087 11.9087 k = 0.0000 0.4595-0.0000 ( 3958 PWs) bands (ev): -4.4355 -4.4355 -3.9831 -3.9831 -1.4933 -1.4933 2.4411 2.4411 2.5225 2.5225 2.8063 2.8063 3.5683 3.5683 3.7252 3.7252 4.1539 4.1539 4.4942 4.4942 4.6356 4.6356 5.4181 5.4181 6.3997 6.3997 6.4409 6.4409 7.2686 7.2686 8.5107 8.5107 11.7776 11.7776 11.9190 11.9190 k = 0.0000 0.4730-0.0000 ( 3958 PWs) bands (ev): -4.3804 -4.3804 -4.0347 -4.0347 -1.5021 -1.5021 2.4408 2.4408 2.5162 2.5162 2.8028 2.8028 3.5707 3.5707 3.7265 3.7265 4.1826 4.1826 4.4599 4.4599 4.6303 4.6303 5.4688 5.4688 6.3767 6.3767 6.4766 6.4766 7.1829 7.1829 8.5235 8.5235 11.8335 11.8335 11.9236 11.9236 k = 0.0000 0.4865-0.0000 ( 3952 PWs) bands (ev): -4.3366 -4.3366 -4.0764 -4.0764 -1.5074 -1.5074 2.4399 2.4399 2.5133 2.5133 2.8006 2.8006 3.5721 3.5721 3.7273 3.7273 4.2047 4.2047 4.4339 4.4339 4.6274 4.6274 5.5036 5.5036 6.3340 6.3340 6.5335 6.5335 7.1207 7.1207 8.5316 8.5316 11.8761 11.8761 11.9203 11.9203 k = 0.0000 0.5000-0.0000 ( 3942 PWs) bands (ev): -4.3183 -4.3183 -4.0940 -4.0940 -1.5091 -1.5091 2.4394 2.4394 2.5124 2.5124 2.8000 2.8000 3.5727 3.5727 3.7276 3.7276 4.2134 4.2134 4.4239 4.4239 4.6264 4.6264 5.5161 5.5161 6.3188 6.3188 6.5553 6.5553 7.0970 7.0970 8.5343 8.5343 11.9000 11.9000 11.9102 11.9102 k = 0.0000 0.5000-0.0000 ( 3942 PWs) bands (ev): -4.3183 -4.3183 -4.0940 -4.0940 -1.5091 -1.5091 2.4394 2.4394 2.5124 2.5124 2.8000 2.8000 3.5727 3.5727 3.7276 3.7276 4.2134 4.2134 4.4239 4.4239 4.6264 4.6264 5.5161 5.5161 6.3188 6.3188 6.5553 6.5553 7.0970 7.0970 8.5343 8.5343 11.9000 11.9000 11.9102 11.9102 k = 0.0135 0.5000-0.0000 ( 3950 PWs) bands (ev): -4.3175 -4.3175 -4.0935 -4.0935 -1.5084 -1.5084 2.4403 2.4403 2.5131 2.5131 2.8005 2.8005 3.5725 3.5725 3.7275 3.7275 4.2128 4.2128 4.4237 4.4237 4.6263 4.6263 5.4960 5.4960 6.2115 6.2115 6.6636 6.6636 7.1211 7.1211 8.5261 8.5261 11.8878 11.8878 11.9322 11.9322 k = 0.0270 0.5000-0.0000 ( 3964 PWs) bands (ev): -4.3150 -4.3150 -4.0918 -4.0918 -1.5061 -1.5061 2.4430 2.4430 2.5153 2.5153 2.8023 2.8023 3.5719 3.5719 3.7271 3.7271 4.2109 4.2109 4.4232 4.4232 4.6259 4.6259 5.4392 5.4392 6.0366 6.0366 6.8409 6.8409 7.1895 7.1895 8.5023 8.5023 11.8730 11.8730 11.9743 11.9743 k = 0.0405 0.5000-0.0000 ( 3960 PWs) bands (ev): -4.3109 -4.3109 -4.0890 -4.0890 -1.5023 -1.5023 2.4475 2.4475 2.5188 2.5188 2.8052 2.8052 3.5710 3.5710 3.7266 3.7266 4.2078 4.2078 4.4218 4.4218 4.6252 4.6252 5.3550 5.3550 5.8540 5.8540 7.0259 7.0259 7.2939 7.2939 8.4659 8.4659 11.8502 11.8502 12.0319 12.0319 k = 0.0541 0.5000-0.0000 ( 3972 PWs) bands (ev): -4.3052 -4.3052 -4.0852 -4.0852 -1.4970 -1.4970 2.4537 2.4537 2.5236 2.5236 2.8091 2.8091 3.5697 3.5697 3.7257 3.7257 4.2033 4.2033 4.4185 4.4185 4.6240 4.6240 5.2534 5.2534 5.6715 5.6715 7.2079 7.2079 7.4249 7.4249 8.4219 8.4219 11.8023 11.8023 12.0631 12.0631 k = 0.0676 0.5000-0.0000 ( 3968 PWs) bands (ev): -4.2979 -4.2979 -4.0803 -4.0803 -1.4902 -1.4902 2.4616 2.4616 2.5297 2.5297 2.8142 2.8142 3.5682 3.5682 3.7247 3.7247 4.1974 4.1974 4.4115 4.4115 4.6222 4.6222 5.1442 5.1442 5.4913 5.4913 7.3773 7.3773 7.5759 7.5759 8.3793 8.3793 11.7014 11.7014 11.9980 11.9980 k = 0.0811 0.5000-0.0000 ( 3970 PWs) bands (ev): -4.2890 -4.2890 -4.0743 -4.0743 -1.4819 -1.4819 2.4711 2.4711 2.5369 2.5369 2.8203 2.8203 3.5662 3.5662 3.7234 3.7234 4.1899 4.1899 4.3981 4.3981 4.6193 4.6193 5.0358 5.0358 5.3148 5.3148 7.5181 7.5181 7.7430 7.7430 8.3538 8.3538 11.5499 11.5499 11.9550 11.9550 k = 0.0946 0.5000-0.0000 ( 3970 PWs) bands (ev): -4.2786 -4.2786 -4.0674 -4.0674 -1.4721 -1.4721 2.4821 2.4821 2.5451 2.5451 2.8272 2.8272 3.5638 3.5638 3.7216 3.7216 4.1802 4.1802 4.3737 4.3737 4.6151 4.6151 4.9365 4.9365 5.1436 5.1436 7.6070 7.6070 7.9235 7.9235 8.3696 8.3696 11.3756 11.3756 11.9306 11.9306 k = 0.1081 0.5000-0.0000 ( 3978 PWs) bands (ev): -4.2667 -4.2667 -4.0595 -4.0595 -1.4607 -1.4607 2.4944 2.4944 2.5540 2.5540 2.8349 2.8349 3.5609 3.5609 3.7193 3.7193 4.1675 4.1675 4.3332 4.3332 4.6084 4.6084 4.8532 4.8532 4.9815 4.9815 7.6273 7.6273 8.1134 8.1134 8.4457 8.4457 11.1936 11.1936 11.9124 11.9124 k = 0.1216 0.5000-0.0000 ( 3978 PWs) bands (ev): -4.2534 -4.2534 -4.0507 -4.0507 -1.4480 -1.4480 2.5078 2.5078 2.5634 2.5634 2.8431 2.8431 3.5575 3.5575 3.7162 3.7162 4.1491 4.1491 4.2753 4.2753 4.5954 4.5954 4.7795 4.7795 4.8457 4.8457 7.5880 7.5880 8.3093 8.3093 8.5763 8.5763 11.0097 11.0097 11.8952 11.8952 k = 0.1351 0.5000-0.0000 ( 3962 PWs) bands (ev): -4.2386 -4.2386 -4.0410 -4.0410 -1.4337 -1.4337 2.5219 2.5219 2.5733 2.5733 2.8517 2.8517 3.5532 3.5532 3.7118 3.7118 4.1161 4.1161 4.2106 4.2106 4.5540 4.5540 4.6930 4.6930 4.7821 4.7821 7.5111 7.5111 8.5089 8.5089 8.7412 8.7412 10.8265 10.8265 11.8764 11.8764 k = 0.1486 0.5000-0.0000 ( 3964 PWs) bands (ev): -4.2226 -4.2226 -4.0305 -4.0305 -1.4180 -1.4180 2.5359 2.5359 2.5837 2.5837 2.8601 2.8601 3.5477 3.5477 3.7049 3.7049 4.0527 4.0527 4.1604 4.1604 4.4528 4.4528 4.6556 4.6556 4.7582 4.7582 7.4128 7.4128 8.7105 8.7105 8.9252 8.9252 10.6456 10.6456 11.8544 11.8544 k = 0.1622 0.5000-0.0000 ( 3964 PWs) bands (ev): -4.2054 -4.2054 -4.0193 -4.0193 -1.4008 -1.4008 2.5484 2.5484 2.5950 2.5950 2.8678 2.8678 3.5402 3.5402 3.6936 3.6936 3.9685 3.9685 4.1189 4.1189 4.3365 4.3365 4.6494 4.6494 4.7483 4.7483 7.3023 7.3023 8.9126 8.9126 9.1197 9.1197 10.4686 10.4686 11.8280 11.8280 k = 0.1757 0.5000-0.0000 ( 3964 PWs) bands (ev): -4.1870 -4.1870 -4.0075 -4.0075 -1.3822 -1.3822 2.5569 2.5569 2.6084 2.6084 2.8741 2.8741 3.5290 3.5290 3.6737 3.6737 3.8857 3.8857 4.0622 4.0622 4.2440 4.2440 4.6518 4.6518 4.7464 4.7464 7.1847 7.1847 9.1129 9.1129 9.3200 9.3200 10.2977 10.2977 11.7960 11.7960 k = 0.1892 0.5000-0.0000 ( 3976 PWs) bands (ev): -4.1676 -4.1676 -3.9950 -3.9950 -1.3623 -1.3623 2.5589 2.5589 2.6250 2.6250 2.8775 2.8775 3.5105 3.5105 3.6400 3.6400 3.8185 3.8185 3.9831 3.9831 4.1881 4.1881 4.6573 4.6573 4.7499 4.7499 7.0629 7.0629 9.3060 9.3060 9.5233 9.5233 10.1381 10.1381 11.7577 11.7577 k = 0.2027 0.5000-0.0000 ( 3958 PWs) bands (ev): -4.1472 -4.1472 -3.9820 -3.9820 -1.3409 -1.3409 2.5531 2.5531 2.6445 2.6445 2.8764 2.8764 3.4789 3.4789 3.5952 3.5952 3.7691 3.7691 3.9044 3.9044 4.1548 4.1548 4.6640 4.6640 4.7574 4.7574 6.9387 6.9387 9.4746 9.4746 9.7268 9.7268 10.0081 10.0081 11.7127 11.7127 k = 0.2162 0.5000-0.0000 ( 3970 PWs) bands (ev): -4.1259 -4.1259 -3.9686 -3.9686 -1.3183 -1.3183 2.5380 2.5380 2.6663 2.6663 2.8677 2.8677 3.4305 3.4305 3.5494 3.5494 3.7272 3.7272 3.8495 3.8495 4.1303 4.1303 4.6710 4.6710 4.7682 4.7682 6.8135 6.8135 9.5539 9.5539 9.9183 9.9183 9.9829 9.9829 11.6613 11.6613 k = 0.2297 0.5000-0.0000 ( 3970 PWs) bands (ev): -4.1040 -4.1040 -3.9549 -3.9549 -1.2944 -1.2944 2.5126 2.5126 2.6896 2.6896 2.8478 2.8478 3.3738 3.3738 3.5048 3.5048 3.6917 3.6917 3.8216 3.8216 4.1092 4.1092 4.6781 4.6781 4.7816 4.7816 6.6881 6.6881 9.4872 9.4872 10.0664 10.0664 10.1493 10.1493 11.6042 11.6042 k = 0.2432 0.5000-0.0000 ( 3974 PWs) bands (ev): -4.0815 -4.0815 -3.9410 -3.9410 -1.2693 -1.2693 2.4762 2.4762 2.7137 2.7137 2.8126 2.8126 3.3217 3.3217 3.4617 3.4617 3.6688 3.6688 3.8095 3.8095 4.0894 4.0894 4.6851 4.6851 4.7969 4.7969 6.5632 6.5632 9.3574 9.3574 10.2449 10.2449 10.3494 10.3494 11.5428 11.5428 k = 0.2568 0.5000-0.0000 ( 3974 PWs) bands (ev): -4.0585 -4.0585 -3.9269 -3.9269 -1.2431 -1.2431 2.4290 2.4290 2.7314 2.7314 2.7665 2.7665 3.2819 3.2819 3.4253 3.4253 3.6575 3.6575 3.8053 3.8053 4.0700 4.0700 4.6921 4.6921 4.8138 4.8138 6.4395 6.4395 9.2130 9.2130 10.4375 10.4375 10.5489 10.5489 11.4785 11.4785 k = 0.2703 0.5000-0.0000 ( 3972 PWs) bands (ev): -4.0352 -4.0352 -3.9128 -3.9128 -1.2159 -1.2159 2.3723 2.3723 2.6798 2.6798 2.7733 2.7733 3.2566 3.2566 3.3993 3.3993 3.6539 3.6539 3.8058 3.8058 4.0507 4.0507 4.6991 4.6991 4.8316 4.8316 6.3174 6.3174 9.0665 9.0665 10.6329 10.6329 10.7448 10.7448 11.4129 11.4129 k = 0.2838 0.5000-0.0000 ( 3972 PWs) bands (ev): -4.0118 -4.0118 -3.8987 -3.8987 -1.1877 -1.1877 2.3082 2.3082 2.5961 2.5961 2.8000 2.8000 3.2435 3.2435 3.3838 3.3838 3.6554 3.6554 3.8096 3.8096 4.0315 4.0315 4.7063 4.7063 4.8501 4.8501 6.1973 6.1973 8.9219 8.9219 10.8264 10.8264 10.9347 10.9347 11.3481 11.3481 k = 0.2973 0.5000-0.0000 ( 3976 PWs) bands (ev): -3.9884 -3.9884 -3.8848 -3.8848 -1.1588 -1.1588 2.2389 2.2389 2.5033 2.5033 2.8285 2.8285 3.2390 3.2390 3.3773 3.3773 3.6607 3.6607 3.8162 3.8162 4.0121 4.0121 4.7137 4.7137 4.8689 4.8689 6.0796 6.0796 8.7807 8.7807 11.0129 11.0129 11.1112 11.1112 11.2883 11.2883 k = 0.3108 0.5000-0.0000 ( 3972 PWs) bands (ev): -3.9653 -3.9653 -3.8712 -3.8712 -1.1293 -1.1293 2.1670 2.1670 2.4066 2.4066 2.8580 2.8580 3.2400 3.2400 3.3776 3.3776 3.6688 3.6688 3.8257 3.8257 3.9928 3.9928 4.7213 4.7213 4.8875 4.8875 5.9647 5.9647 8.6442 8.6442 11.1622 11.1622 11.2120 11.2120 11.2816 11.2816 k = 0.3243 0.5000-0.0000 ( 3976 PWs) bands (ev): -3.9425 -3.9425 -3.8580 -3.8580 -1.0994 -1.0994 2.0942 2.0942 2.3091 2.3091 2.8881 2.8881 3.2442 3.2442 3.3828 3.3828 3.6790 3.6790 3.8380 3.8380 3.9735 3.9735 4.7291 4.7291 4.9057 4.9057 5.8529 5.8529 8.5129 8.5129 11.1411 11.1411 11.2053 11.2053 11.4048 11.4048 k = 0.3378 0.5000-0.0000 ( 3984 PWs) bands (ev): -3.9204 -3.9204 -3.8452 -3.8452 -1.0692 -1.0692 2.0223 2.0223 2.2131 2.2131 2.9187 2.9187 3.2499 3.2499 3.3908 3.3908 3.6910 3.6910 3.8536 3.8536 3.9546 3.9546 4.7370 4.7370 4.9231 4.9231 5.7448 5.7448 8.3876 8.3876 11.0867 11.0867 11.1488 11.1488 11.5636 11.5636 k = 0.3514 0.5000-0.0000 ( 3992 PWs) bands (ev): -3.8990 -3.8990 -3.8331 -3.8331 -1.0392 -1.0392 1.9525 1.9525 2.1202 2.1202 2.9495 2.9495 3.2561 3.2561 3.4001 3.4001 3.7042 3.7042 3.8724 3.8724 3.9362 3.9362 4.7451 4.7451 4.9391 4.9391 5.6409 5.6409 8.2687 8.2687 11.0329 11.0329 11.0881 11.0881 11.7122 11.7122 k = 0.3649 0.5000-0.0000 ( 3992 PWs) bands (ev): -3.8786 -3.8786 -3.8216 -3.8216 -1.0096 -1.0096 1.8859 1.8859 2.0318 2.0318 2.9805 2.9805 3.2622 3.2622 3.4094 3.4094 3.7183 3.7183 3.8944 3.8944 3.9189 3.9189 4.7532 4.7532 4.9532 4.9532 5.5420 5.5420 8.1570 8.1570 10.9823 10.9823 11.0297 11.0297 11.8423 11.8423 k = 0.3784 0.5000-0.0000 ( 3988 PWs) bands (ev): -3.8594 -3.8594 -3.8109 -3.8109 -0.9808 -0.9808 1.8233 1.8233 1.9490 1.9490 3.0114 3.0114 3.2678 3.2678 3.4174 3.4174 3.7331 3.7331 3.9000 3.9000 3.9225 3.9225 4.7611 4.7611 4.9645 4.9645 5.4492 5.4492 8.0529 8.0529 10.9354 10.9354 10.9756 10.9756 11.9493 11.9493 k = 0.3919 0.5000-0.0000 ( 3996 PWs) bands (ev): -3.8416 -3.8416 -3.8010 -3.8010 -0.9531 -0.9531 1.7651 1.7651 1.8726 1.8726 3.0419 3.0419 3.2726 3.2726 3.4232 3.4232 3.7480 3.7480 3.8851 3.8851 3.9510 3.9510 4.7685 4.7685 4.9714 4.9714 5.3645 5.3645 7.9572 7.9572 10.8927 10.8927 10.9263 10.9263 12.0321 12.0321 k = 0.4054 0.5000-0.0000 ( 4000 PWs) bands (ev): -3.8254 -3.8254 -3.7922 -3.7922 -0.9270 -0.9270 1.7119 1.7119 1.8036 1.8036 3.0719 3.0719 3.2765 3.2765 3.4264 3.4264 3.7628 3.7628 3.8710 3.8710 3.9831 3.9831 4.7751 4.7751 4.9718 4.9718 5.2906 5.2906 7.8705 7.8705 10.8545 10.8545 10.8824 10.8824 12.0927 12.0927 k = 0.4189 0.5000-0.0000 ( 4000 PWs) bands (ev): -3.8109 -3.8109 -3.7843 -3.7843 -0.9030 -0.9030 1.6640 1.6640 1.7430 1.7430 3.1010 3.1010 3.2796 3.2796 3.4267 3.4267 3.7770 3.7770 3.8586 3.8586 4.0174 4.0174 4.7803 4.7803 4.9625 4.9625 5.2315 5.2315 7.7934 7.7934 10.8207 10.8207 10.8441 10.8441 12.1357 12.1357 k = 0.4324 0.5000-0.0000 ( 4000 PWs) bands (ev): -3.7984 -3.7984 -3.7775 -3.7775 -0.8815 -0.8815 1.6217 1.6217 1.6913 1.6913 3.1287 3.1287 3.2818 3.2818 3.4242 3.4242 3.7901 3.7901 3.8480 3.8480 4.0528 4.0528 4.7830 4.7830 4.9418 4.9418 5.1907 5.1907 7.7268 7.7268 10.7916 10.7916 10.8117 10.8117 12.1657 12.1657 k = 0.4459 0.5000-0.0000 ( 4000 PWs) bands (ev): -3.7879 -3.7879 -3.7719 -3.7719 -0.8631 -0.8631 1.5855 1.5855 1.6493 1.6493 3.1545 3.1545 3.2831 3.2831 3.4194 3.4194 3.8015 3.8015 3.8394 3.8394 4.0880 4.0880 4.7814 4.7814 4.9136 4.9136 5.1671 5.1671 7.6711 7.6711 10.7673 10.7673 10.7854 10.7854 12.1865 12.1865 k = 0.4595 0.5000-0.0000 ( 3996 PWs) bands (ev): -3.7796 -3.7796 -3.7675 -3.7675 -0.8482 -0.8482 1.5559 1.5559 1.6171 1.6171 3.1775 3.1775 3.2833 3.2833 3.4133 3.4133 3.8106 3.8106 3.8331 3.8331 4.1207 4.1207 4.7734 4.7734 4.8870 4.8870 5.1554 5.1554 7.6271 7.6271 10.7480 10.7480 10.7651 10.7651 12.2006 12.2006 k = 0.4730 0.5000-0.0000 ( 3980 PWs) bands (ev): -3.7736 -3.7736 -3.7643 -3.7643 -0.8372 -0.8372 1.5339 1.5339 1.5944 1.5944 3.1965 3.1965 3.2827 3.2827 3.4071 3.4071 3.8166 3.8166 3.8294 3.8294 4.1482 4.1482 4.7593 4.7593 4.8695 4.8695 5.1503 5.1503 7.5952 7.5952 10.7340 10.7340 10.7507 10.7507 12.2098 12.2098 k = 0.4865 0.5000-0.0000 ( 3996 PWs) bands (ev): -3.7699 -3.7699 -3.7624 -3.7624 -0.8305 -0.8305 1.5203 1.5203 1.5809 1.5809 3.2094 3.2094 3.2816 3.2816 3.4024 3.4024 3.8188 3.8188 3.8286 3.8286 4.1667 4.1667 4.7455 4.7455 4.8612 4.8612 5.1483 5.1483 7.5759 7.5759 10.7254 10.7254 10.7422 10.7422 12.2149 12.2149 k = 0.5000 0.5000-0.0000 ( 4024 PWs) bands (ev): -3.7687 -3.7687 -3.7617 -3.7617 -0.8283 -0.8283 1.5157 1.5157 1.5765 1.5765 3.2140 3.2140 3.2810 3.2810 3.4006 3.4006 3.8189 3.8189 3.8289 3.8289 4.1732 4.1732 4.7399 4.7399 4.8589 4.8589 5.1478 5.1478 7.5695 7.5695 10.7226 10.7226 10.7393 10.7393 12.2166 12.2166 k = 0.5000 0.5000-0.0000 ( 4024 PWs) bands (ev): -3.7687 -3.7687 -3.7617 -3.7617 -0.8283 -0.8283 1.5157 1.5157 1.5765 1.5765 3.2140 3.2140 3.2810 3.2810 3.4006 3.4006 3.8189 3.8189 3.8289 3.8289 4.1732 4.1732 4.7399 4.7399 4.8589 4.8589 5.1478 5.1478 7.5695 7.5695 10.7226 10.7226 10.7393 10.7393 12.2166 12.2166 k = 0.4904 0.4904-0.0000 ( 3986 PWs) bands (ev): -3.7703 -3.7703 -3.7620 -3.7620 -0.8305 -0.8305 1.5202 1.5202 1.5812 1.5812 3.2094 3.2094 3.2816 3.2816 3.4025 3.4025 3.8189 3.8189 3.8286 3.8286 4.1666 4.1666 4.7457 4.7457 4.8611 4.8611 5.1483 5.1483 7.5760 7.5760 10.7253 10.7253 10.7424 10.7424 12.2149 12.2149 k = 0.4808 0.4808-0.0000 ( 3986 PWs) bands (ev): -3.7771 -3.7771 -3.7608 -3.7608 -0.8373 -0.8373 1.5315 1.5315 1.5972 1.5972 3.1962 3.1962 3.2829 3.2829 3.4068 3.4068 3.8188 3.8188 3.8273 3.8273 4.1478 4.1478 4.7618 4.7618 4.8678 4.8678 5.1499 5.1499 7.5956 7.5956 10.7318 10.7318 10.7532 10.7532 12.2095 12.2095 k = 0.4712 0.4712-0.0000 ( 3998 PWs) bands (ev): -3.7898 -3.7898 -3.7575 -3.7575 -0.8480 -0.8480 1.5449 1.5449 1.6285 1.6285 3.1770 3.1770 3.2843 3.2843 3.4117 3.4117 3.8187 3.8187 3.8255 3.8255 4.1203 4.1203 4.7844 4.7844 4.8791 4.8791 5.1530 5.1530 7.6282 7.6282 10.7396 10.7396 10.7741 10.7741 12.1994 12.1994 k = 0.4615 0.4615-0.0000 ( 3998 PWs) bands (ev): -3.8077 -3.8077 -3.7525 -3.7525 -0.8620 -0.8620 1.5583 1.5583 1.6765 1.6765 3.1537 3.1537 3.2853 3.2853 3.4149 3.4149 3.8186 3.8186 3.8240 3.8240 4.0878 4.0878 4.8089 4.8089 4.8955 4.8955 5.1583 5.1583 7.6737 7.6737 10.7488 10.7488 10.8048 10.8048 12.1821 12.1821 k = 0.4519 0.4519-0.0000 ( 3998 PWs) bands (ev): -3.8307 -3.8307 -3.7460 -3.7460 -0.8787 -0.8787 1.5721 1.5721 1.7395 1.7395 3.1277 3.1277 3.2861 3.2861 3.4144 3.4144 3.8175 3.8175 3.8246 3.8246 4.0537 4.0537 4.8314 4.8314 4.9171 4.9171 5.1668 5.1668 7.7317 7.7317 10.7600 10.7600 10.8447 10.8447 12.1523 12.1523 k = 0.4423 0.4423-0.0000 ( 3998 PWs) bands (ev): -3.8584 -3.8584 -3.7380 -3.7380 -0.8972 -0.8972 1.5872 1.5872 1.8151 1.8151 3.0998 3.0998 3.2868 3.2868 3.4090 3.4090 3.8148 3.8148 3.8286 3.8286 4.0205 4.0205 4.8497 4.8497 4.9431 4.9431 5.1792 5.1792 7.8021 7.8021 10.7734 10.7734 10.8931 10.8931 12.0991 12.0991 k = 0.4327 0.4327-0.0000 ( 3998 PWs) bands (ev): -3.8906 -3.8906 -3.7287 -3.7287 -0.9167 -0.9167 1.6042 1.6042 1.9012 1.9012 3.0706 3.0706 3.2874 3.2874 3.3983 3.3983 3.8112 3.8112 3.8357 3.8357 3.9900 3.9900 4.8633 4.8633 4.9720 4.9720 5.1960 5.1960 7.8843 7.8843 10.7890 10.7890 10.9495 10.9495 12.0070 12.0070 k = 0.4231 0.4231-0.0000 ( 4002 PWs) bands (ev): -3.9270 -3.9270 -3.7182 -3.7182 -0.9363 -0.9363 1.6232 1.6232 1.9958 1.9958 3.0405 3.0405 3.2881 3.2881 3.3832 3.3832 3.8068 3.8068 3.8459 3.8459 3.9631 3.9631 4.8726 4.8726 5.0029 5.0029 5.2168 5.2168 7.9781 7.9781 10.8071 10.8071 11.0133 11.0133 11.8707 11.8707 k = 0.4135 0.4135-0.0000 ( 3990 PWs) bands (ev): -3.9673 -3.9673 -3.7064 -3.7064 -0.9555 -0.9555 1.6444 1.6444 2.0965 2.0965 3.0097 3.0097 3.2891 3.2891 3.3656 3.3656 3.8015 3.8015 3.8586 3.8586 3.9405 3.9405 4.8784 4.8784 5.0354 5.0354 5.2409 5.2409 8.0827 8.0827 10.8274 10.8274 11.0835 11.0835 11.7017 11.7017 k = 0.4038 0.4038-0.0000 ( 3994 PWs) bands (ev): -4.0112 -4.0112 -3.6936 -3.6936 -0.9737 -0.9737 1.6678 1.6678 2.2006 2.2006 2.9784 2.9784 3.2910 3.2910 3.3477 3.3477 3.7954 3.7954 3.8727 3.8727 3.9226 3.9226 4.8816 4.8816 5.0693 5.0693 5.2673 5.2673 8.1974 8.1974 10.8502 10.8502 11.1564 11.1564 11.5153 11.5153 k = 0.3942 0.3942-0.0000 ( 3992 PWs) bands (ev): -4.0584 -4.0584 -3.6797 -3.6797 -0.9904 -0.9904 1.6935 1.6935 2.3049 2.3049 2.9468 2.9468 3.2943 3.2943 3.3326 3.3326 3.7887 3.7887 3.8848 3.8848 3.9120 3.9120 4.8834 4.8834 5.1046 5.1046 5.2952 5.2952 8.3217 8.3217 10.8754 10.8754 11.2011 11.2011 11.3499 11.3499 k = 0.3846 0.3846-0.0000 ( 3984 PWs) bands (ev): -4.1085 -4.1085 -3.6649 -3.6649 -1.0052 -1.0052 1.7214 1.7214 2.4048 2.4048 2.9149 2.9149 3.2986 3.2986 3.3254 3.3254 3.7819 3.7819 3.8855 3.8855 3.9170 3.9170 4.8849 4.8849 5.1413 5.1413 5.3239 5.3239 8.4545 8.4545 10.9029 10.9029 11.0594 11.0594 11.3677 11.3677 k = 0.3750 0.3750-0.0000 ( 3992 PWs) bands (ev): -4.1611 -4.1611 -3.6493 -3.6493 -1.0179 -1.0179 1.7515 1.7515 2.4951 2.4951 2.8829 2.8829 3.2987 3.2987 3.3358 3.3358 3.7761 3.7761 3.8791 3.8791 3.9322 3.9322 4.8872 4.8872 5.1791 5.1791 5.3531 5.3531 8.5948 8.5948 10.8467 10.8467 10.9330 10.9330 11.4554 11.4554 k = 0.3654 0.3654-0.0000 ( 3984 PWs) bands (ev): -4.2158 -4.2158 -3.6331 -3.6331 -1.0281 -1.0281 1.7837 1.7837 2.5700 2.5700 2.8509 2.8509 3.2957 3.2957 3.3670 3.3670 3.7729 3.7729 3.8728 3.8728 3.9500 3.9500 4.8912 4.8912 5.2177 5.2177 5.3827 5.3827 8.7414 8.7414 10.6245 10.6245 10.9653 10.9653 11.5533 11.5533 k = 0.3558 0.3558-0.0000 ( 3984 PWs) bands (ev): -4.2724 -4.2724 -3.6163 -3.6163 -1.0358 -1.0358 1.8181 1.8181 2.6255 2.6255 2.8191 2.8191 3.2931 3.2931 3.4156 3.4156 3.7751 3.7751 3.8676 3.8676 3.9695 3.9695 4.8978 4.8978 5.2568 5.2568 5.4130 5.4130 8.8924 8.8924 10.4001 10.4001 11.0002 11.0002 11.6549 11.6549 k = 0.3462 0.3462-0.0000 ( 3960 PWs) bands (ev): -4.3305 -4.3305 -3.5992 -3.5992 -1.0407 -1.0407 1.8545 1.8545 2.6609 2.6609 2.7882 2.7882 3.2914 3.2914 3.4746 3.4746 3.7873 3.7873 3.8635 3.8635 3.9929 3.9929 4.9075 4.9075 5.2958 5.2958 5.4444 5.4444 9.0442 9.0442 10.1784 10.1784 11.0374 11.0374 11.7561 11.7561 k = 0.3365 0.3365-0.0000 ( 3954 PWs) bands (ev): -4.3897 -4.3897 -3.5818 -3.5818 -1.0427 -1.0427 1.8929 1.8929 2.6780 2.6780 2.7597 2.7597 3.2902 3.2902 3.5294 3.5294 3.8142 3.8142 3.8603 3.8603 4.0258 4.0258 4.9209 4.9209 5.3343 5.3343 5.4774 5.4774 9.1878 9.1878 9.9688 9.9688 11.0771 11.0771 11.8494 11.8494 k = 0.3269 0.3269-0.0000 ( 3954 PWs) bands (ev): -4.4497 -4.4497 -3.5643 -3.5643 -1.0419 -1.0419 1.9333 1.9333 2.6776 2.6776 2.7377 2.7377 3.2893 3.2893 3.5665 3.5665 3.8494 3.8494 3.8607 3.8607 4.0807 4.0807 4.9383 4.9383 5.3722 5.3722 5.5126 5.5126 9.2917 9.2917 9.8028 9.8028 11.1192 11.1192 11.9133 11.9133 k = 0.3173 0.3173-0.0000 ( 3966 PWs) bands (ev): -4.5103 -4.5103 -3.5470 -3.5470 -1.0379 -1.0379 1.9756 1.9756 2.6603 2.6603 2.7260 2.7260 3.2886 3.2886 3.5848 3.5848 3.8534 3.8534 3.8876 3.8876 4.1698 4.1698 4.9601 4.9601 5.4096 5.4096 5.5504 5.5504 9.2673 9.2673 9.7692 9.7692 11.1638 11.1638 11.9191 11.9191 k = 0.3077 0.3077-0.0000 ( 3966 PWs) bands (ev): -4.5711 -4.5711 -3.5298 -3.5298 -1.0308 -1.0308 2.0196 2.0196 2.6333 2.6333 2.7210 2.7210 3.2882 3.2882 3.5912 3.5912 3.8516 3.8516 3.9075 3.9075 4.2902 4.2902 4.9866 4.9866 5.4469 5.4469 5.5908 5.5908 9.1075 9.1075 9.8743 9.8743 11.2108 11.2108 11.8903 11.8903 k = 0.2981 0.2981-0.0000 ( 3958 PWs) bands (ev): -4.6319 -4.6319 -3.5131 -3.5131 -1.0205 -1.0205 2.0652 2.0652 2.6027 2.6027 2.7188 2.7188 3.2879 3.2879 3.5911 3.5911 3.8497 3.8497 3.9176 3.9176 4.4293 4.4293 5.0181 5.0181 5.4854 5.4854 5.6339 5.6339 8.9018 8.9018 10.0282 10.0282 11.2602 11.2602 11.8504 11.8504 k = 0.2885 0.2885-0.0000 ( 3970 PWs) bands (ev): -4.6924 -4.6924 -3.4970 -3.4970 -1.0068 -1.0068 2.1125 2.1125 2.5709 2.5709 2.7187 2.7187 3.2877 3.2877 3.5878 3.5878 3.8479 3.8479 3.9213 3.9213 4.5757 4.5757 5.0555 5.0555 5.5269 5.5269 5.6794 5.6794 8.6841 8.6841 10.1960 10.1960 11.3121 11.3121 11.8062 11.8062 k = 0.2788 0.2788-0.0000 ( 3958 PWs) bands (ev): -4.7524 -4.7524 -3.4816 -3.4816 -0.9897 -0.9897 2.1611 2.1611 2.5388 2.5388 2.7209 2.7209 3.2878 3.2878 3.5830 3.5830 3.8463 3.8463 3.9214 3.9214 4.7193 4.7193 5.1004 5.1004 5.5745 5.5745 5.7273 5.7273 8.4640 8.4640 10.3666 10.3666 11.3664 11.3664 11.7599 11.7599 k = 0.2692 0.2692-0.0000 ( 3966 PWs) bands (ev): -4.8117 -4.8117 -3.4671 -3.4671 -0.9691 -0.9691 2.2109 2.2109 2.5068 2.5068 2.7256 2.7256 3.2879 3.2879 3.5773 3.5773 3.8447 3.8447 3.9188 3.9188 4.8501 4.8501 5.1550 5.1550 5.6316 5.6316 5.7780 5.7780 8.2453 8.2453 10.5342 10.5342 11.4231 11.4231 11.7124 11.7124 k = 0.2596 0.2596-0.0000 ( 3966 PWs) bands (ev): -4.8702 -4.8702 -3.4536 -3.4536 -0.9449 -0.9449 2.2614 2.2614 2.4755 2.4755 2.7333 2.7333 3.2882 3.2882 3.5715 3.5715 3.8430 3.8430 3.9147 3.9147 4.9585 4.9585 5.2203 5.2203 5.7020 5.7020 5.8335 5.8335 8.0307 8.0307 10.6933 10.6933 11.4822 11.4822 11.6645 11.6645 k = 0.2500 0.2500-0.0000 ( 3960 PWs) bands (ev): -4.9275 -4.9275 -3.4412 -3.4412 -0.9170 -0.9170 2.3116 2.3116 2.4460 2.4460 2.7438 2.7438 3.2888 3.2888 3.5658 3.5658 3.8414 3.8414 3.9095 3.9095 5.0418 5.0418 5.2914 5.2914 5.7840 5.7840 5.8996 5.8996 7.8228 7.8228 10.8375 10.8375 11.5437 11.5437 11.6166 11.6166 k = 0.2404 0.2404-0.0000 ( 3966 PWs) bands (ev): -4.9837 -4.9837 -3.4299 -3.4299 -0.8854 -0.8854 2.3554 2.3554 2.4242 2.4242 2.7573 2.7573 3.2895 3.2895 3.5604 3.5604 3.8397 3.8397 3.9038 3.9038 5.1063 5.1063 5.3588 5.3588 5.8631 5.8631 5.9896 5.9896 7.6257 7.6257 10.9586 10.9586 11.5691 11.5691 11.6077 11.6077 k = 0.2308 0.2308-0.0000 ( 3966 PWs) bands (ev): -5.0385 -5.0385 -3.4200 -3.4200 -0.8501 -0.8501 2.3624 2.3624 2.4405 2.4405 2.7736 2.7736 3.2904 3.2904 3.5556 3.5556 3.8378 3.8378 3.8980 3.8980 5.1596 5.1596 5.4169 5.4169 5.9280 5.9280 6.1054 6.1054 7.4461 7.4461 11.0472 11.0472 11.5223 11.5223 11.6740 11.6740 k = 0.2212 0.2212-0.0000 ( 3958 PWs) bands (ev): -5.0917 -5.0917 -3.4113 -3.4113 -0.8111 -0.8111 2.3390 2.3390 2.4883 2.4883 2.7927 2.7927 3.2915 3.2915 3.5515 3.5515 3.8358 3.8358 3.8922 3.8922 5.2066 5.2066 5.4658 5.4658 5.9838 5.9838 6.2225 6.2225 7.2982 7.2982 11.0941 11.0941 11.4764 11.4764 11.7426 11.7426 k = 0.2115 0.2115-0.0000 ( 3962 PWs) bands (ev): -5.1434 -5.1434 -3.4040 -3.4040 -0.7683 -0.7683 2.3111 2.3111 2.5417 2.5417 2.8140 2.8140 3.2929 3.2929 3.5482 3.5482 3.8336 3.8336 3.8867 3.8867 5.2496 5.2496 5.5069 5.5069 6.0353 6.0353 6.3047 6.3047 7.2090 7.2090 11.0937 11.0937 11.4315 11.4315 11.8135 11.8135 k = 0.2019 0.2019-0.0000 ( 3958 PWs) bands (ev): -5.1934 -5.1934 -3.3979 -3.3979 -0.7219 -0.7219 2.2827 2.2827 2.5965 2.5965 2.8375 2.8375 3.2945 3.2945 3.5459 3.5459 3.8311 3.8311 3.8817 3.8817 5.2899 5.2899 5.5410 5.5410 6.0845 6.0845 6.3145 6.3145 7.2120 7.2120 11.0470 11.0470 11.3876 11.3876 11.8865 11.8865 k = 0.1923 0.1923-0.0000 ( 3966 PWs) bands (ev): -5.2415 -5.2415 -3.3931 -3.3931 -0.6719 -0.6719 2.2546 2.2546 2.6516 2.6516 2.8628 2.8628 3.2963 3.2963 3.5447 3.5447 3.8284 3.8284 3.8772 3.8772 5.3279 5.3279 5.5661 5.5661 6.1317 6.1317 6.2511 6.2511 7.3086 7.3086 10.9605 10.9605 11.3446 11.3446 11.9026 11.9026 k = 0.1827 0.1827-0.0000 ( 3971 PWs) bands (ev): -5.2877 -5.2877 -3.3896 -3.3896 -0.6184 -0.6184 2.2272 2.2272 2.7064 2.7064 2.8895 2.8895 3.2984 3.2984 3.5448 3.5448 3.8254 3.8254 3.8734 3.8734 5.3637 5.3637 5.5763 5.5763 6.1468 6.1468 6.1833 6.1833 7.4658 7.4658 10.8434 10.8434 11.3024 11.3024 11.8026 11.8026 k = 0.1731 0.1731-0.0000 ( 3967 PWs) bands (ev): -5.3320 -5.3320 -3.3872 -3.3872 -0.5618 -0.5618 2.2006 2.2006 2.7604 2.7604 2.9173 2.9173 3.3007 3.3007 3.5463 3.5463 3.8222 3.8222 3.8701 3.8701 5.3964 5.3964 5.5596 5.5596 6.0564 6.0564 6.2253 6.2253 7.6552 7.6552 10.7046 10.7046 11.2601 11.2601 11.6785 11.6785 k = 0.1635 0.1635-0.0000 ( 3959 PWs) bands (ev): -5.3742 -5.3742 -3.3858 -3.3858 -0.5021 -0.5021 2.1750 2.1750 2.8130 2.8130 2.9460 2.9460 3.3034 3.3034 3.5493 3.5493 3.8188 3.8188 3.8675 3.8675 5.4181 5.4181 5.5086 5.5086 5.9987 5.9987 6.2689 6.2689 7.8616 7.8616 10.5513 10.5513 11.2162 11.2162 11.5501 11.5501 k = 0.1538 0.1538-0.0000 ( 3965 PWs) bands (ev): -5.4142 -5.4142 -3.3854 -3.3854 -0.4396 -0.4396 2.1503 2.1503 2.8633 2.8633 2.9756 2.9756 3.3062 3.3062 3.5540 3.5540 3.8153 3.8153 3.8653 3.8653 5.3648 5.3648 5.4877 5.4877 5.9832 5.9832 6.3115 6.3115 8.0774 8.0774 10.3892 10.3892 11.1667 11.1667 11.4298 11.4298 k = 0.1442 0.1442-0.0000 ( 3969 PWs) bands (ev): -5.4521 -5.4521 -3.3859 -3.3859 -0.3748 -0.3748 2.1268 2.1268 2.9102 2.9102 3.0063 3.0063 3.3093 3.3093 3.5605 3.5605 3.8117 3.8117 3.8635 3.8635 5.2386 5.2386 5.5121 5.5121 5.9968 5.9968 6.3529 6.3529 8.2981 8.2981 10.2225 10.2225 11.1044 11.1044 11.3286 11.3286 k = 0.1346 0.1346-0.0000 ( 3977 PWs) bands (ev): -5.4878 -5.4878 -3.3870 -3.3870 -0.3079 -0.3079 2.1045 2.1045 2.9524 2.9524 3.0385 3.0385 3.3126 3.3126 3.5685 3.5685 3.8081 3.8081 3.8620 3.8620 5.0945 5.0945 5.5419 5.5419 6.0266 6.0266 6.3929 6.3929 8.5202 8.5202 10.0544 10.0544 11.0225 11.0225 11.2551 11.2551 k = 0.1250 0.1250-0.0000 ( 3993 PWs) bands (ev): -5.5211 -5.5211 -3.3888 -3.3888 -0.2395 -0.2395 2.0834 2.0834 2.9886 2.9886 3.0728 3.0728 3.3164 3.3164 3.5782 3.5782 3.8044 3.8044 3.8608 3.8608 4.9463 4.9463 5.5724 5.5724 6.0652 6.0652 6.4316 6.4316 8.7405 8.7405 9.8886 9.8886 10.9252 10.9252 11.2064 11.2064 k = 0.1154 0.1154-0.0000 ( 3993 PWs) bands (ev): -5.5522 -5.5522 -3.3910 -3.3910 -0.1701 -0.1701 2.0637 2.0637 3.0186 3.0186 3.1083 3.1083 3.3207 3.3207 3.5892 3.5892 3.8008 3.8008 3.8598 3.8598 4.7995 4.7995 5.6025 5.6025 6.1092 6.1092 6.4691 6.4691 8.9532 8.9532 9.7303 9.7303 10.8224 10.8224 11.1736 11.1736 k = 0.1058 0.1058-0.0000 ( 3997 PWs) bands (ev): -5.5809 -5.5809 -3.3935 -3.3935 -0.1003 -0.1003 2.0453 2.0453 3.0432 3.0432 3.1434 3.1434 3.3257 3.3257 3.6011 3.6011 3.7971 3.7971 3.8590 3.8590 4.6575 4.6575 5.6320 5.6320 6.1564 6.1564 6.5055 6.5055 9.1415 9.1415 9.5957 9.5957 10.7208 10.7208 11.1511 11.1511 k = 0.0962 0.0962-0.0000 ( 3999 PWs) bands (ev): -5.6072 -5.6072 -3.3962 -3.3962 -0.0309 -0.0309 2.0283 2.0283 3.0635 3.0635 3.1761 3.1761 3.3316 3.3316 3.6134 3.6134 3.7934 3.7934 3.8582 3.8582 4.5228 4.5228 5.6604 5.6604 6.2055 6.2055 6.5408 6.5408 9.2285 9.2285 9.5608 9.5608 10.6238 10.6238 11.1364 11.1364 k = 0.0865 0.0865-0.0000 ( 3983 PWs) bands (ev): -5.6310 -5.6310 -3.3991 -3.3991 0.0373 0.0373 2.0128 2.0128 3.0804 3.0804 3.2048 3.2048 3.3386 3.3386 3.6255 3.6255 3.7899 3.7899 3.8575 3.8575 4.3976 4.3976 5.6874 5.6874 6.2554 6.2554 6.5756 6.5756 9.1500 9.1500 9.6882 9.6882 10.5334 10.5334 11.1293 11.1293 k = 0.0769 0.0769-0.0000 ( 3983 PWs) bands (ev): -5.6525 -5.6525 -3.4020 -3.4020 0.1034 0.1034 1.9988 1.9988 3.0945 3.0945 3.2283 3.2283 3.3464 3.3464 3.6365 3.6365 3.7865 3.7865 3.8567 3.8567 4.2840 4.2840 5.7128 5.7128 6.3048 6.3048 6.6100 6.6100 9.0209 9.0209 9.8607 9.8607 10.4506 10.4506 11.1303 11.1303 k = 0.0673 0.0673-0.0000 ( 3987 PWs) bands (ev): -5.6714 -5.6714 -3.4047 -3.4047 0.1662 0.1662 1.9863 1.9863 3.1061 3.1061 3.2465 3.2465 3.3540 3.3540 3.6456 3.6456 3.7836 3.7836 3.8556 3.8556 4.1841 4.1841 5.7361 5.7361 6.3522 6.3522 6.6446 6.6446 8.8873 8.8873 10.0292 10.0292 10.3766 10.3766 11.1406 11.1406 k = 0.0577 0.0577-0.0000 ( 3979 PWs) bands (ev): -5.6879 -5.6879 -3.4073 -3.4073 0.2246 0.2246 1.9754 1.9754 3.1157 3.1157 3.2601 3.2601 3.3596 3.3596 3.6519 3.6519 3.7818 3.7818 3.8541 3.8541 4.1001 4.1001 5.7571 5.7571 6.3961 6.3961 6.6797 6.6797 8.7594 8.7594 10.1786 10.1786 10.3135 10.3135 11.1617 11.1617 k = 0.0481 0.0481-0.0000 ( 3971 PWs) bands (ev): -5.7018 -5.7018 -3.4096 -3.4096 0.2772 0.2772 1.9662 1.9662 3.1235 3.1235 3.2702 3.2702 3.3611 3.3611 3.6552 3.6552 3.7815 3.7815 3.8518 3.8518 4.0334 4.0334 5.7754 5.7754 6.4348 6.4348 6.7152 6.7152 8.6418 8.6418 10.2439 10.2439 10.3197 10.3197 11.1942 11.1942 k = 0.0385 0.0385-0.0000 ( 3971 PWs) bands (ev): -5.7133 -5.7133 -3.4116 -3.4116 0.3228 0.3228 1.9585 1.9585 3.1297 3.1297 3.2781 3.2781 3.3575 3.3575 3.6558 3.6558 3.7830 3.7830 3.8485 3.8485 3.9841 3.9841 5.7908 5.7908 6.4670 6.4670 6.7502 6.7502 8.5380 8.5380 10.2030 10.2030 10.4140 10.4140 11.2363 11.2363 k = 0.0288 0.0288-0.0000 ( 3971 PWs) bands (ev): -5.7222 -5.7222 -3.4132 -3.4132 0.3599 0.3599 1.9526 1.9526 3.1344 3.1344 3.2850 3.2850 3.3490 3.3490 3.6551 3.6551 3.7862 3.7862 3.8439 3.8439 3.9508 3.9508 5.8029 5.8029 6.4921 6.4921 6.7827 6.7827 8.4515 8.4515 10.1672 10.1672 10.4852 10.4852 11.2827 11.2827 k = 0.0192 0.0192-0.0000 ( 3979 PWs) bands (ev): -5.7286 -5.7286 -3.4144 -3.4144 0.3875 0.3875 1.9483 1.9483 3.1377 3.1377 3.2916 3.2916 3.3377 3.3377 3.6540 3.6540 3.7902 3.7902 3.8384 3.8384 3.9307 3.9307 5.8117 5.8117 6.5098 6.5098 6.8095 6.8095 8.3860 8.3860 10.1412 10.1412 10.5319 10.5319 11.3249 11.3249 k = 0.0096 0.0096-0.0000 ( 3983 PWs) bands (ev): -5.7324 -5.7324 -3.4151 -3.4151 0.4044 0.4044 1.9457 1.9457 3.1396 3.1396 3.2982 3.2982 3.3266 3.3266 3.6534 3.6534 3.7938 3.7938 3.8336 3.8336 3.9203 3.9203 5.8171 5.8171 6.5203 6.5203 6.8275 6.8275 8.3449 8.3449 10.1254 10.1254 10.5579 10.5579 11.3545 11.3545 k = 0.0000 0.0000 0.0000 ( 4001 PWs) bands (ev): -5.7337 -5.7337 -3.4153 -3.4153 0.4102 0.4102 1.9449 1.9449 3.1402 3.1402 3.3022 3.3022 3.3207 3.3207 3.6531 3.6531 3.7953 3.7953 3.8316 3.8316 3.9171 3.9171 5.8189 5.8189 6.5238 6.5238 6.8338 6.8338 8.3309 8.3309 10.1201 10.1201 10.5662 10.5662 11.3651 11.3651 k = 0.0000 0.0000 0.0000 ( 4001 PWs) bands (ev): -5.7337 -5.7337 -3.4153 -3.4153 0.4102 0.4102 1.9449 1.9449 3.1402 3.1402 3.3022 3.3022 3.3207 3.3207 3.6531 3.6531 3.7953 3.7953 3.8316 3.8316 3.9171 3.9171 5.8189 5.8189 6.5238 6.5238 6.8338 6.8338 8.3309 8.3309 10.1201 10.1201 10.5662 10.5662 11.3651 11.3651 k = 0.0000 0.0000 0.0136 ( 3981 PWs) bands (ev): -5.7329 -5.7329 -3.4169 -3.4169 0.4058 0.4058 1.9530 1.9530 3.1402 3.1402 3.2886 3.2886 3.3344 3.3344 3.6530 3.6530 3.7817 3.7817 3.8464 3.8464 3.9166 3.9166 5.8182 5.8182 6.5209 6.5209 6.8321 6.8321 8.3404 8.3404 10.1205 10.1205 10.5651 10.5651 11.3643 11.3643 k = 0.0000 0.0000 0.0272 ( 3985 PWs) bands (ev): -5.7304 -5.7304 -3.4217 -3.4217 0.3929 0.3929 1.9771 1.9771 3.1398 3.1398 3.2686 3.2686 3.3541 3.3541 3.6526 3.6526 3.7592 3.7592 3.8721 3.8721 3.9149 3.9149 5.8164 5.8164 6.5122 6.5122 6.8273 6.8273 8.3684 8.3684 10.1215 10.1215 10.5615 10.5615 11.3621 11.3621 k = 0.0000 0.0000 0.0408 ( 3981 PWs) bands (ev): -5.7265 -5.7265 -3.4297 -3.4297 0.3727 0.3727 2.0155 2.0155 3.1392 3.1392 3.2483 3.2483 3.3743 3.3743 3.6516 3.6516 3.7365 3.7365 3.9004 3.9004 3.9128 3.9128 5.8134 5.8134 6.4982 6.4982 6.8192 6.8192 8.4142 8.4142 10.1232 10.1232 10.5555 10.5555 11.3584 11.3584 k = 0.0000 0.0000 0.0544 ( 3981 PWs) bands (ev): -5.7209 -5.7209 -3.4407 -3.4407 0.3465 0.3465 2.0661 2.0661 3.1384 3.1384 3.2283 3.2283 3.3945 3.3945 3.6498 3.6498 3.7153 3.7153 3.9107 3.9107 3.9299 3.9299 5.8093 5.8093 6.4798 6.4798 6.8080 6.8080 8.4767 8.4767 10.1255 10.1255 10.5465 10.5465 11.3537 11.3537 k = 0.0000 0.0000 0.0680 ( 3981 PWs) bands (ev): -5.7139 -5.7139 -3.4547 -3.4547 0.3161 0.3161 2.1263 2.1263 3.1374 3.1374 3.2087 3.2087 3.4147 3.4147 3.6463 3.6463 3.6967 3.6967 3.9096 3.9096 3.9603 3.9603 5.8043 5.8043 6.4577 6.4577 6.7939 6.7939 8.5544 8.5544 10.1285 10.1285 10.5337 10.5337 11.3480 11.3480 k = 0.0000 0.0000 0.0816 ( 3989 PWs) bands (ev): -5.7054 -5.7054 -3.4715 -3.4715 0.2829 0.2829 2.1928 2.1928 3.1361 3.1361 3.1898 3.1898 3.4357 3.4357 3.6396 3.6396 3.6822 3.6822 3.9106 3.9106 3.9914 3.9914 5.7986 5.7986 6.4327 6.4327 6.7770 6.7770 8.6457 8.6457 10.1320 10.1320 10.5155 10.5155 11.3118 11.3118 k = 0.0000 0.0000 0.0952 ( 3997 PWs) bands (ev): -5.6955 -5.6955 -3.4909 -3.4909 0.2485 0.2485 2.2625 2.2625 3.1347 3.1347 3.1718 3.1718 3.4583 3.4583 3.6286 3.6286 3.6731 3.6731 3.9147 3.9147 4.0230 4.0230 5.7922 5.7922 6.4056 6.4056 6.7575 6.7575 8.7487 8.7487 10.1362 10.1362 10.4885 10.4885 11.1446 11.1446 k = 0.0000 0.0000 0.1088 ( 3989 PWs) bands (ev): -5.6843 -5.6843 -3.5128 -3.5128 0.2139 0.2139 2.3317 2.3317 3.1330 3.1330 3.1549 3.1549 3.4842 3.4842 3.6144 3.6144 3.6684 3.6684 3.9229 3.9229 4.0550 4.0550 5.7853 5.7853 6.3772 6.3772 6.7356 6.7356 8.8615 8.8615 10.1408 10.1408 10.4450 10.4450 10.9826 10.9826 k = 0.0000 0.0000 0.1224 ( 3977 PWs) bands (ev): -5.6718 -5.6718 -3.5368 -3.5368 0.1802 0.1802 2.3965 2.3965 3.1312 3.1312 3.1392 3.1392 3.5153 3.5153 3.5991 3.5991 3.6660 3.6660 3.9364 3.9364 4.0873 4.0873 5.7779 5.7779 6.3480 6.3480 6.7117 6.7117 8.9816 8.9816 10.1459 10.1459 10.3721 10.3721 10.8438 10.8438 k = 0.0000 0.0000 0.1360 ( 3997 PWs) bands (ev): -5.6583 -5.6583 -3.5626 -3.5626 0.1479 0.1479 2.4535 2.4535 3.1246 3.1246 3.1292 3.1292 3.5535 3.5535 3.5839 3.5839 3.6645 3.6645 3.9560 3.9560 4.1197 4.1197 5.7703 5.7703 6.3187 6.3187 6.6860 6.6860 9.1048 9.1048 10.1513 10.1513 10.2586 10.2586 10.7449 10.7449 k = 0.0000 0.0000 0.1496 ( 3997 PWs) bands (ev): -5.6439 -5.6439 -3.5901 -3.5901 0.1176 0.1176 2.4996 2.4996 3.1112 3.1112 3.1271 3.1271 3.5692 3.5692 3.6000 3.6000 3.6637 3.6637 3.9833 3.9833 4.1519 4.1519 5.7623 5.7623 6.2896 6.2896 6.6588 6.6588 9.2230 9.2230 10.1149 10.1149 10.1571 10.1571 10.6849 10.6849 k = 0.0000 0.0000 0.1632 ( 3985 PWs) bands (ev): -5.6286 -5.6286 -3.6188 -3.6188 0.0896 0.0896 2.5333 2.5333 3.0989 3.0989 3.1249 3.1249 3.5554 3.5554 3.6541 3.6541 3.6633 3.6633 4.0206 4.0206 4.1840 4.1840 5.7541 5.7541 6.2615 6.2615 6.6305 6.6305 9.3156 9.3156 9.9769 9.9769 10.1632 10.1632 10.6495 10.6495 k = 0.0000 0.0000 0.1768 ( 3993 PWs) bands (ev): -5.6127 -5.6127 -3.6484 -3.6484 0.0641 0.0641 2.5542 2.5542 3.0873 3.0873 3.1226 3.1226 3.5426 3.5426 3.6629 3.6629 3.7126 3.7126 4.0709 4.0709 4.2156 4.2156 5.7457 5.7457 6.2346 6.2346 6.6015 6.6015 9.3317 9.3317 9.9070 9.9070 10.1694 10.1694 10.6275 10.6275 k = 0.0000 0.0000 0.1904 ( 3985 PWs) bands (ev): -5.5964 -5.5964 -3.6784 -3.6784 0.0413 0.0413 2.5638 2.5638 3.0765 3.0765 3.1203 3.1203 3.5308 3.5308 3.6628 3.6628 3.7704 3.7704 4.1380 4.1380 4.2465 4.2465 5.7369 5.7369 6.2097 6.2097 6.5721 6.5721 9.2319 9.2319 9.9509 9.9509 10.1757 10.1757 10.6134 10.6134 k = 0.0000 0.0000 0.2040 ( 3977 PWs) bands (ev): -5.5798 -5.5798 -3.7084 -3.7084 0.0210 0.0210 2.5639 2.5639 3.0662 3.0662 3.1179 3.1179 3.5200 3.5200 3.6627 3.6627 3.8228 3.8228 4.2240 4.2240 4.2765 4.2765 5.7278 5.7278 6.1874 6.1874 6.5428 6.5428 9.0597 9.0597 10.0677 10.0677 10.1820 10.1820 10.6046 10.6046 k = 0.0000 0.0000 0.2176 ( 3965 PWs) bands (ev): -5.5632 -5.5632 -3.7381 -3.7381 0.0033 0.0033 2.5569 2.5569 3.0566 3.0566 3.1156 3.1156 3.5103 3.5103 3.6627 3.6627 3.8677 3.8677 4.3054 4.3054 4.3281 4.3281 5.7183 5.7183 6.1682 6.1682 6.5139 6.5139 8.8595 8.8595 10.1882 10.1882 10.2135 10.2135 10.6008 10.6008 k = 0.0000 0.0000 0.2312 ( 3965 PWs) bands (ev): -5.5470 -5.5470 -3.7669 -3.7669 -0.0120 -0.0120 2.5450 2.5450 3.0476 3.0476 3.1134 3.1134 3.5016 3.5016 3.6626 3.6626 3.9054 3.9054 4.3328 4.3328 4.4468 4.4468 5.7083 5.7083 6.1532 6.1532 6.4860 6.4860 8.6493 8.6493 10.1942 10.1942 10.3664 10.3664 10.6059 10.6059 k = 0.0000 0.0000 0.2448 ( 3973 PWs) bands (ev): -5.5312 -5.5312 -3.7943 -3.7943 -0.0250 -0.0250 2.5301 2.5301 3.0392 3.0392 3.1112 3.1112 3.4939 3.4939 3.6626 3.6626 3.9372 3.9372 4.3585 4.3585 4.5755 4.5755 5.6977 5.6977 6.1432 6.1432 6.4594 6.4594 8.4366 8.4366 10.1999 10.1999 10.4941 10.4941 10.6445 10.6445 k = 0.0000 0.0000 0.2584 ( 3981 PWs) bands (ev): -5.5164 -5.5164 -3.8200 -3.8200 -0.0359 -0.0359 2.5138 2.5138 3.0317 3.0317 3.1092 3.1092 3.4871 3.4871 3.6626 3.6626 3.9642 3.9642 4.3822 4.3822 4.7095 4.7095 5.6865 5.6865 6.1394 6.1394 6.4346 6.4346 8.2256 8.2256 10.2052 10.2052 10.5423 10.5423 10.7664 10.7664 k = 0.0000 0.0000 0.2720 ( 3984 PWs) bands (ev): -5.5027 -5.5027 -3.8434 -3.8434 -0.0449 -0.0449 2.4975 2.4975 3.0251 3.0251 3.1074 3.1074 3.4814 3.4814 3.6626 3.6626 3.9871 3.9871 4.4035 4.4035 4.8442 4.8442 5.6745 5.6745 6.1433 6.1433 6.4120 6.4120 8.0196 8.0196 10.2101 10.2101 10.5526 10.5526 10.9264 10.9264 k = 0.0000 0.0000 0.2856 ( 3984 PWs) bands (ev): -5.4904 -5.4904 -3.8641 -3.8641 -0.0521 -0.0521 2.4820 2.4820 3.0194 3.0194 3.1058 3.1058 3.4765 3.4765 3.6626 3.6626 4.0065 4.0065 4.4222 4.4222 4.9747 4.9747 5.6618 5.6618 6.1563 6.1563 6.3921 6.3921 7.8218 7.8218 10.2143 10.2143 10.5555 10.5555 11.0901 11.0901 k = 0.0000 0.0000 0.2992 ( 3992 PWs) bands (ev): -5.4799 -5.4799 -3.8818 -3.8818 -0.0577 -0.0577 2.4684 2.4684 3.0146 3.0146 3.1044 3.1044 3.4726 3.4726 3.6626 3.6626 4.0224 4.0224 4.4379 4.4379 5.0954 5.0954 5.6482 5.6482 6.1797 6.1797 6.3752 6.3752 7.6365 7.6365 10.2179 10.2179 10.5565 10.5565 11.2470 11.2470 k = 0.0000 0.0000 0.3128 ( 3976 PWs) bands (ev): -5.4714 -5.4714 -3.8959 -3.8959 -0.0619 -0.0619 2.4571 2.4571 3.0109 3.0109 3.1034 3.1034 3.4696 3.4696 3.6627 3.6627 4.0348 4.0348 4.4505 4.4505 5.2005 5.2005 5.6339 5.6339 6.2130 6.2130 6.3617 6.3617 7.4698 7.4698 10.2208 10.2208 10.5569 10.5569 11.2956 11.2956 k = 0.0000 0.0000 0.3264 ( 3992 PWs) bands (ev): -5.4652 -5.4652 -3.9062 -3.9062 -0.0649 -0.0649 2.4487 2.4487 3.0082 3.0082 3.1026 3.1026 3.4674 3.4674 3.6627 3.6627 4.0437 4.0437 4.4596 4.4596 5.2836 5.2836 5.6196 5.6196 6.2520 6.2520 6.3518 6.3518 7.3315 7.3315 10.2229 10.2229 10.5570 10.5570 11.2960 11.2960 k = 0.0000 0.0000 0.3400 ( 3992 PWs) bands (ev): -5.4613 -5.4613 -3.9125 -3.9125 -0.0666 -0.0666 2.4436 2.4436 3.0066 3.0066 3.1021 3.1021 3.4662 3.4662 3.6627 3.6627 4.0491 4.0491 4.4652 4.4652 5.3382 5.3382 5.6077 5.6077 6.2861 6.2861 6.3458 6.3458 7.2364 7.2364 10.2242 10.2242 10.5570 10.5570 11.2963 11.2963 k = 0.0000 0.0000 0.3536 ( 3992 PWs) bands (ev): -5.4601 -5.4601 -3.9146 -3.9146 -0.0671 -0.0671 2.4418 2.4418 3.0061 3.0061 3.1019 3.1019 3.4657 3.4657 3.6627 3.6627 4.0509 4.0509 4.4670 4.4670 5.3576 5.3576 5.6027 5.6027 6.3001 6.3001 6.3437 6.3437 7.2018 7.2018 10.2246 10.2246 10.5570 10.5570 11.2964 11.2964 k = 0.0000 0.0000 0.3536 ( 3992 PWs) bands (ev): -5.4601 -5.4601 -3.9146 -3.9146 -0.0671 -0.0671 2.4418 2.4418 3.0061 3.0061 3.1019 3.1019 3.4657 3.4657 3.6627 3.6627 4.0509 4.0509 4.4670 4.4670 5.3576 5.3576 5.6027 5.6027 6.3001 6.3001 6.3437 6.3437 7.2018 7.2018 10.2246 10.2246 10.5570 10.5570 11.2964 11.2964 k = 0.0000 0.0135 0.3536 ( 3992 PWs) bands (ev): -5.4588 -5.4588 -3.9139 -3.9139 -0.0727 -0.0727 2.4421 2.4421 3.0080 3.0080 3.1019 3.1019 3.4667 3.4667 3.6614 3.6614 4.0517 4.0517 4.4678 4.4678 5.3386 5.3386 5.6163 5.6163 6.3017 6.3017 6.3452 6.3452 7.2086 7.2086 10.2295 10.2295 10.5491 10.5491 11.2859 11.2859 k = 0.0000 0.0270 0.3536 ( 3992 PWs) bands (ev): -5.4550 -5.4550 -3.9118 -3.9118 -0.0893 -0.0893 2.4430 2.4430 3.0137 3.0137 3.1017 3.1017 3.4698 3.4698 3.6576 3.6576 4.0540 4.0540 4.4702 4.4702 5.2901 5.2901 5.6489 5.6489 6.3063 6.3063 6.3499 6.3499 7.2287 7.2287 10.2440 10.2440 10.5258 10.5258 11.2548 11.2548 k = 0.0000 0.0405 0.3536 ( 3986 PWs) bands (ev): -5.4486 -5.4486 -3.9084 -3.9084 -0.1166 -0.1166 2.4445 2.4445 3.0228 3.0228 3.1014 3.1014 3.4748 3.4748 3.6513 3.6513 4.0580 4.0580 4.4742 4.4742 5.2242 5.2242 5.6894 5.6894 6.3133 6.3133 6.3582 6.3582 7.2609 7.2609 10.2666 10.2666 10.4889 10.4889 11.2047 11.2047 k = 0.0000 0.0541 0.3536 ( 3982 PWs) bands (ev): -5.4397 -5.4397 -3.9036 -3.9036 -0.1542 -0.1542 2.4465 2.4465 3.0347 3.0347 3.1011 3.1011 3.4817 3.4817 3.6426 3.6426 4.0638 4.0638 4.4800 4.4800 5.1477 5.1477 5.7328 5.7328 6.3220 6.3220 6.3706 6.3706 7.3035 7.3035 10.2918 10.2918 10.4445 10.4445 11.1376 11.1376 k = 0.0000 0.0676 0.3536 ( 3990 PWs) bands (ev): -5.4283 -5.4283 -3.8974 -3.8974 -0.2014 -0.2014 2.4490 2.4490 3.0484 3.0484 3.1010 3.1010 3.4902 3.4902 3.6316 3.6316 4.0715 4.0715 4.4877 4.4877 5.0642 5.0642 5.7773 5.7773 6.3316 6.3316 6.3878 6.3878 7.3546 7.3546 10.2944 10.2944 10.4186 10.4186 11.0563 11.0563 k = 0.0000 0.0811 0.3536 ( 3990 PWs) bands (ev): -5.4143 -5.4143 -3.8899 -3.8899 -0.2575 -0.2575 2.4520 2.4520 3.0623 3.0623 3.1021 3.1021 3.5002 3.5002 3.6185 3.6185 4.0813 4.0813 4.4976 4.4976 4.9761 4.9761 5.8226 5.8226 6.3418 6.3418 6.4100 6.4100 7.4120 7.4120 10.2407 10.2407 10.4445 10.4445 10.9646 10.9646 k = 0.0000 0.0946 0.3536 ( 3986 PWs) bands (ev): -5.3978 -5.3978 -3.8812 -3.8812 -0.3218 -0.3218 2.4555 2.4555 3.0726 3.0726 3.1074 3.1074 3.5112 3.5112 3.6033 3.6033 4.0935 4.0935 4.5098 4.5098 4.8850 4.8850 5.8688 5.8688 6.3524 6.3524 6.4369 6.4369 7.4737 7.4737 10.1552 10.1552 10.4955 10.4955 10.8685 10.8685 k = 0.0000 0.1081 0.3536 ( 3982 PWs) bands (ev): -5.3789 -5.3789 -3.8712 -3.8712 -0.3933 -0.3933 2.4594 2.4594 3.0758 3.0758 3.1196 3.1196 3.5229 3.5229 3.5861 3.5861 4.1083 4.1083 4.5244 4.5244 4.7929 4.7929 5.9160 5.9160 6.3637 6.3637 6.4685 6.4685 7.5378 7.5378 10.0546 10.0546 10.5405 10.5405 10.7855 10.7855 k = 0.0000 0.1216 0.3536 ( 3978 PWs) bands (ev): -5.3575 -5.3575 -3.8601 -3.8601 -0.4713 -0.4713 2.4637 2.4637 3.0735 3.0735 3.1363 3.1363 3.5346 3.5346 3.5671 3.5671 4.1259 4.1259 4.5409 4.5409 4.7019 4.7019 5.9641 5.9641 6.3758 6.3758 6.5045 6.5045 7.6027 7.6027 9.9437 9.9437 10.5234 10.5234 10.7699 10.7699 k = 0.0000 0.1351 0.3536 ( 3982 PWs) bands (ev): -5.3336 -5.3336 -3.8478 -3.8478 -0.5550 -0.5550 2.4683 2.4683 3.0683 3.0683 3.1546 3.1546 3.5421 3.5421 3.5499 3.5499 4.1465 4.1465 4.5539 4.5539 4.6191 4.6191 6.0131 6.0131 6.3887 6.3887 6.5445 6.5445 7.6670 7.6670 9.8249 9.8249 10.4309 10.4309 10.8353 10.8353 k = 0.0000 0.1486 0.3536 ( 3978 PWs) bands (ev): -5.3073 -5.3073 -3.8345 -3.8345 -0.6436 -0.6436 2.4731 2.4731 3.0610 3.0610 3.1729 3.1729 3.5215 3.5215 3.5580 3.5580 4.1701 4.1701 4.5104 4.5104 4.5994 4.5994 6.0629 6.0629 6.4027 6.4027 6.5885 6.5885 7.7294 7.7294 9.6997 9.6997 10.3111 10.3111 10.9341 10.9341 k = 0.0000 0.1622 0.3536 ( 3978 PWs) bands (ev): -5.2786 -5.2786 -3.8201 -3.8201 -0.7364 -0.7364 2.4781 2.4781 3.0519 3.0519 3.1905 3.1905 3.4960 3.4960 3.5676 3.5676 4.1962 4.1962 4.4322 4.4322 4.6231 4.6231 6.1132 6.1132 6.4177 6.4177 6.6361 6.6361 7.7888 7.7888 9.5695 9.5695 10.1817 10.1817 11.0482 11.0482 k = 0.0000 0.1757 0.3536 ( 3970 PWs) bands (ev): -5.2476 -5.2476 -3.8049 -3.8049 -0.8328 -0.8328 2.4832 2.4832 3.0411 3.0411 3.2066 3.2066 3.4681 3.4681 3.5759 3.5759 4.2227 4.2227 4.3591 4.3591 4.6538 4.6538 6.1638 6.1638 6.4339 6.4339 6.6872 6.6872 7.8444 7.8444 9.4352 9.4352 10.0479 10.0479 11.1654 11.1654 k = 0.0000 0.1892 0.3536 ( 3966 PWs) bands (ev): -5.2142 -5.2142 -3.7888 -3.7888 -0.9320 -0.9320 2.4882 2.4882 3.0287 3.0287 3.2200 3.2200 3.4381 3.4381 3.5826 3.5826 4.2355 4.2355 4.3092 4.3092 4.6891 4.6891 6.2144 6.2144 6.4514 6.4514 6.7415 6.7415 7.8954 7.8954 9.2980 9.2980 9.9118 9.9118 11.1756 11.1756 k = 0.0000 0.2027 0.3536 ( 3966 PWs) bands (ev): -5.1786 -5.1786 -3.7720 -3.7720 -1.0336 -1.0336 2.4931 2.4931 3.0147 3.0147 3.2291 3.2291 3.4077 3.4077 3.5877 3.5877 4.1995 4.1995 4.3190 4.3190 4.7284 4.7284 6.2646 6.2646 6.4702 6.4702 6.7988 6.7988 7.9413 7.9413 9.1586 9.1586 9.7745 9.7745 11.1321 11.1321 k = 0.0000 0.2162 0.3536 ( 3958 PWs) bands (ev): -5.1407 -5.1407 -3.7545 -3.7545 -1.1370 -1.1370 2.4976 2.4976 2.9992 2.9992 3.2303 3.2303 3.3800 3.3800 3.5913 3.5913 4.1493 4.1493 4.3546 4.3546 4.7716 4.7716 6.3141 6.3141 6.4904 6.4904 6.8588 6.8588 7.9814 7.9814 9.0177 9.0177 9.6370 9.6370 11.0876 11.0876 k = 0.0000 0.2297 0.3536 ( 3966 PWs) bands (ev): -5.1007 -5.1007 -3.7365 -3.7365 -1.2417 -1.2417 2.5014 2.5014 2.9820 2.9820 3.2184 3.2184 3.3607 3.3607 3.5935 3.5935 4.1039 4.1039 4.3970 4.3970 4.8185 4.8185 6.3623 6.3623 6.5124 6.5124 6.9211 6.9211 8.0156 8.0156 8.8760 8.8760 9.4998 9.4998 11.0452 11.0452 k = 0.0000 0.2432 0.3536 ( 3952 PWs) bands (ev): -5.0586 -5.0586 -3.7181 -3.7181 -1.3472 -1.3472 2.5045 2.5045 2.9632 2.9632 3.1912 3.1912 3.3530 3.3530 3.5947 3.5947 4.0658 4.0658 4.4434 4.4434 4.8690 4.8690 6.4086 6.4086 6.5362 6.5362 6.9855 6.9855 8.0436 8.0436 8.7341 8.7341 9.3637 9.3637 11.0058 11.0058 k = 0.0000 0.2568 0.3536 ( 3954 PWs) bands (ev): -5.0146 -5.0146 -3.6993 -3.6993 -1.4531 -1.4531 2.5065 2.5065 2.9424 2.9424 3.1532 3.1532 3.3537 3.3537 3.5950 3.5950 4.0350 4.0350 4.4932 4.4932 4.9228 4.9228 6.4523 6.4523 6.5625 6.5625 7.0514 7.0514 8.0651 8.0651 8.5927 8.5927 9.2291 9.2291 10.9701 10.9701 k = 0.0000 0.2703 0.3536 ( 3966 PWs) bands (ev): -4.9687 -4.9687 -3.6804 -3.6804 -1.5590 -1.5590 2.5067 2.5067 2.9193 2.9193 3.1105 3.1105 3.3586 3.3586 3.5948 3.5948 4.0107 4.0107 4.5461 4.5461 4.9797 4.9797 6.4925 6.4925 6.5916 6.5916 7.1184 7.1184 8.0803 8.0803 8.4521 8.4521 9.0964 9.0964 10.9385 10.9385 k = 0.0000 0.2838 0.3536 ( 3950 PWs) bands (ev): -4.9210 -4.9210 -3.6615 -3.6615 -1.6644 -1.6644 2.5049 2.5049 2.8938 2.8938 3.0680 3.0680 3.3651 3.3651 3.5943 3.5943 3.9920 3.9920 4.6019 4.6019 5.0395 5.0395 6.5286 6.5286 6.6238 6.6238 7.1861 7.1861 8.0891 8.0891 8.3131 8.3131 8.9663 8.9663 10.9113 10.9113 k = 0.0000 0.2973 0.3536 ( 3954 PWs) bands (ev): -4.8717 -4.8717 -3.6427 -3.6427 -1.7690 -1.7690 2.5000 2.5000 2.8659 2.8659 3.0288 3.0288 3.3719 3.3719 3.5938 3.5938 3.9778 3.9778 4.6606 4.6606 5.1018 5.1018 6.5603 6.5603 6.6587 6.6587 7.2538 7.2538 8.0914 8.0914 8.1765 8.1765 8.8393 8.8393 10.8887 10.8887 k = 0.0000 0.3108 0.3536 ( 3958 PWs) bands (ev): -4.8210 -4.8210 -3.6241 -3.6241 -1.8724 -1.8724 2.4914 2.4914 2.8367 2.8367 2.9945 2.9945 3.3782 3.3782 3.5933 3.5933 3.9675 3.9675 4.7221 4.7221 5.1662 5.1662 6.5880 6.5880 6.6955 6.6955 7.3208 7.3208 8.0392 8.0392 8.0911 8.0911 8.7160 8.7160 10.8705 10.8705 k = 0.0000 0.3243 0.3536 ( 3964 PWs) bands (ev): -4.7691 -4.7691 -3.6059 -3.6059 -1.9741 -1.9741 2.4781 2.4781 2.8079 2.8079 2.9654 2.9654 3.3840 3.3840 3.5930 3.5930 3.9600 3.9600 4.7861 4.7861 5.2326 5.2326 6.6121 6.6121 6.7329 6.7329 7.3864 7.3864 7.9091 7.9091 8.0815 8.0815 8.5973 8.5973 10.8568 10.8568 k = 0.0000 0.3378 0.3536 ( 3956 PWs) bands (ev): -4.7162 -4.7162 -3.5882 -3.5882 -2.0736 -2.0736 2.4597 2.4597 2.7820 2.7820 2.9408 2.9408 3.3890 3.3890 3.5929 3.5929 3.9549 3.9549 4.8527 4.8527 5.3004 5.3004 6.6323 6.6323 6.7702 6.7702 7.4493 7.4493 7.7823 7.7823 8.0677 8.0677 8.4844 8.4844 10.8471 10.8471 k = 0.0000 0.3514 0.3536 ( 3956 PWs) bands (ev): -4.6628 -4.6628 -3.5713 -3.5713 -2.1706 -2.1706 2.4362 2.4362 2.7606 2.7606 2.9199 2.9199 3.3932 3.3932 3.5930 3.5930 3.9516 3.9516 4.9216 4.9216 5.3693 5.3693 6.6482 6.6482 6.8069 6.8069 7.5065 7.5065 7.6624 7.6624 8.0492 8.0492 8.3787 8.3787 10.8413 10.8413 k = 0.0000 0.3649 0.3536 ( 3950 PWs) bands (ev): -4.6091 -4.6091 -3.5551 -3.5551 -2.2644 -2.2644 2.4085 2.4085 2.7441 2.7441 2.9019 2.9019 3.3967 3.3967 3.5934 3.5934 3.9497 3.9497 4.9925 4.9925 5.4388 5.4388 6.6583 6.6583 6.8426 6.8426 7.5215 7.5215 7.5857 7.5857 8.0259 8.0259 8.2827 8.2827 10.8387 10.8387 k = 0.0000 0.3784 0.3536 ( 3960 PWs) bands (ev): -4.5558 -4.5558 -3.5400 -3.5400 -2.3545 -2.3545 2.3784 2.3784 2.7321 2.7321 2.8863 2.8863 3.3995 3.3995 3.5939 3.5939 3.9487 3.9487 5.0651 5.0651 5.5084 5.5084 6.6611 6.6611 6.8774 6.8774 7.4263 7.4263 7.6187 7.6187 7.9985 7.9985 8.1995 8.1995 10.8389 10.8389 k = 0.0000 0.3919 0.3536 ( 3948 PWs) bands (ev): -4.5033 -4.5033 -3.5260 -3.5260 -2.4400 -2.4400 2.3473 2.3473 2.7239 2.7239 2.8727 2.8727 3.4018 3.4018 3.5946 3.5946 3.9485 3.9485 5.1389 5.1389 5.5774 5.5774 6.6543 6.6543 6.9112 6.9112 7.3287 7.3287 7.6508 7.6508 7.9698 7.9698 8.1320 8.1320 10.8413 10.8413 k = 0.0000 0.4054 0.3536 ( 3952 PWs) bands (ev): -4.4526 -4.4526 -3.5133 -3.5133 -2.5202 -2.5202 2.3170 2.3170 2.7184 2.7184 2.8609 2.8609 3.4034 3.4034 3.5954 3.5954 3.9488 3.9488 5.2132 5.2132 5.6450 5.6450 6.6360 6.6360 6.9436 6.9436 7.2421 7.2421 7.6636 7.6636 7.9479 7.9479 8.0807 8.0807 10.8452 10.8452 k = 0.0000 0.4189 0.3536 ( 3948 PWs) bands (ev): -4.4044 -4.4044 -3.5020 -3.5020 -2.5940 -2.5940 2.2887 2.2887 2.7148 2.7148 2.8508 2.8508 3.4047 3.4047 3.5962 3.5962 3.9494 3.9494 5.2870 5.2870 5.7102 5.7102 6.6050 6.6050 6.9740 6.9740 7.1696 7.1696 7.6513 7.6513 7.9418 7.9418 8.0425 8.0425 10.8502 10.8502 k = 0.0000 0.4324 0.3536 ( 3962 PWs) bands (ev): -4.3600 -4.3600 -3.4922 -3.4922 -2.6603 -2.6603 2.2634 2.2634 2.7126 2.7126 2.8423 2.8423 3.4056 3.4056 3.5969 3.5969 3.9500 3.9500 5.3587 5.3587 5.7718 5.7718 6.5622 6.5622 6.9995 6.9995 7.1144 7.1144 7.6189 7.6189 7.9508 7.9508 8.0139 8.0139 10.8555 10.8555 k = 0.0000 0.4459 0.3536 ( 3962 PWs) bands (ev): -4.3207 -4.3207 -3.4841 -3.4841 -2.7176 -2.7176 2.2419 2.2419 2.7113 2.7113 2.8354 2.8354 3.4063 3.4063 3.5976 3.5976 3.9508 3.9508 5.4264 5.4264 5.8282 5.8282 6.5110 6.5110 7.0101 7.0101 7.0853 7.0853 7.5781 7.5781 7.9663 7.9663 7.9930 7.9930 10.8607 10.8607 k = 0.0000 0.4595 0.3536 ( 3956 PWs) bands (ev): -4.2878 -4.2878 -3.4777 -3.4777 -2.7644 -2.7644 2.2247 2.2247 2.7105 2.7105 2.8301 2.8301 3.4068 3.4068 3.5982 3.5982 3.9515 3.9515 5.4868 5.4868 5.8776 5.8776 6.4573 6.4573 6.9961 6.9961 7.0893 7.0893 7.5382 7.5382 7.9704 7.9704 7.9898 7.9898 10.8652 10.8652 k = 0.0000 0.4730 0.3536 ( 3988 PWs) bands (ev): -4.2630 -4.2630 -3.4730 -3.4730 -2.7993 -2.7993 2.2121 2.2121 2.7100 2.7100 2.8262 2.8262 3.4070 3.4070 3.5985 3.5985 3.9520 3.9520 5.5358 5.5358 5.9174 5.9174 6.4086 6.4086 6.9763 6.9763 7.1050 7.1050 7.5051 7.5051 7.9607 7.9607 8.0020 8.0020 10.8687 10.8687 k = 0.0000 0.4865 0.3536 ( 4004 PWs) bands (ev): -4.2474 -4.2474 -3.4702 -3.4702 -2.8209 -2.8209 2.2044 2.2044 2.7098 2.7098 2.8239 2.8239 3.4071 3.4071 3.5987 3.5987 3.9523 3.9523 5.5683 5.5683 5.9441 5.9441 6.3736 6.3736 6.9624 6.9624 7.1178 7.1178 7.4830 7.4830 7.9540 7.9540 8.0109 8.0109 10.8709 10.8709 k = 0.0000 0.5000 0.3536 ( 4012 PWs) bands (ev): -4.2421 -4.2421 -3.4693 -3.4693 -2.8282 -2.8282 2.2019 2.2019 2.7097 2.7097 2.8231 2.8231 3.4071 3.4071 3.5988 3.5988 3.9523 3.9523 5.5798 5.5798 5.9537 5.9537 6.3607 6.3607 6.9576 6.9576 7.1226 7.1226 7.4752 7.4752 7.9517 7.9517 8.0140 8.0140 10.8716 10.8716 k = 0.0000 0.5000 0.3536 ( 4012 PWs) bands (ev): -4.2421 -4.2421 -3.4693 -3.4693 -2.8282 -2.8282 2.2019 2.2019 2.7097 2.7097 2.8231 2.8231 3.4071 3.4071 3.5988 3.5988 3.9523 3.9523 5.5798 5.5798 5.9537 5.9537 6.3607 6.3607 6.9576 6.9576 7.1226 7.1226 7.4752 7.4752 7.9517 7.9517 8.0140 8.0140 10.8716 10.8716 k = 0.0135 0.5000 0.3536 ( 4000 PWs) bands (ev): -4.2413 -4.2413 -3.4690 -3.4690 -2.8271 -2.8271 2.2033 2.2033 2.7100 2.7100 2.8237 2.8237 3.4067 3.4067 3.5980 3.5980 3.9524 3.9524 5.5590 5.5590 5.9070 5.9070 6.3934 6.3934 6.9712 6.9712 7.1307 7.1307 7.4851 7.4851 7.9574 7.9574 8.0043 8.0043 10.8852 10.8852 k = 0.0270 0.5000 0.3536 ( 3976 PWs) bands (ev): -4.2388 -4.2388 -3.4683 -3.4683 -2.8238 -2.8238 2.2076 2.2076 2.7109 2.7109 2.8256 2.8256 3.4053 3.4053 3.5956 3.5956 3.9526 3.9526 5.4999 5.4999 5.7980 5.7980 6.4606 6.4606 6.9996 6.9996 7.1652 7.1652 7.5108 7.5108 7.9683 7.9683 7.9845 7.9845 10.9252 10.9252 k = 0.0405 0.5000 0.3536 ( 3972 PWs) bands (ev): -4.2347 -4.2347 -3.4671 -3.4671 -2.8182 -2.8182 2.2147 2.2147 2.7123 2.7123 2.8286 2.8286 3.4028 3.4028 3.5913 3.5913 3.9529 3.9529 5.4108 5.4108 5.6623 5.6623 6.5279 6.5279 7.0194 7.0194 7.2429 7.2429 7.5415 7.5415 7.9284 7.9284 8.0204 8.0204 10.9894 10.9894 k = 0.0541 0.5000 0.3536 ( 3968 PWs) bands (ev): -4.2290 -4.2290 -3.4654 -3.4654 -2.8105 -2.8105 2.2246 2.2246 2.7143 2.7143 2.8328 2.8328 3.3989 3.3989 3.5852 3.5852 3.9533 3.9533 5.3009 5.3009 5.5153 5.5153 6.5836 6.5836 7.0270 7.0270 7.3550 7.3550 7.5663 7.5663 7.8737 7.8737 8.0893 8.0893 11.0737 11.0737 k = 0.0676 0.5000 0.3536 ( 3976 PWs) bands (ev): -4.2217 -4.2217 -3.4633 -3.4633 -2.8006 -2.8006 2.2372 2.2372 2.7168 2.7168 2.8382 2.8382 3.3934 3.3934 3.5771 3.5771 3.9537 3.9537 5.1781 5.1781 5.3634 5.3634 6.6264 6.6264 7.0298 7.0298 7.4597 7.4597 7.5958 7.5958 7.8201 7.8201 8.1895 8.1895 11.1712 11.1712 k = 0.0811 0.5000 0.3536 ( 3980 PWs) bands (ev): -4.2128 -4.2128 -3.4608 -3.4608 -2.7885 -2.7885 2.2524 2.2524 2.7200 2.7200 2.8448 2.8448 3.3857 3.3857 3.5669 3.5669 3.9541 3.9541 5.0485 5.0485 5.2098 5.2098 6.6574 6.6574 7.0319 7.0319 7.4752 7.4752 7.6598 7.6598 7.8118 7.8118 8.3172 8.3172 11.2603 11.2603 k = 0.0946 0.5000 0.3536 ( 3964 PWs) bands (ev): -4.2023 -4.2023 -3.4578 -3.4578 -2.7744 -2.7744 2.2703 2.2703 2.7239 2.7239 2.8527 2.8527 3.3754 3.3754 3.5544 3.5544 3.9546 3.9546 4.9161 4.9161 5.0568 5.0568 6.6782 6.6782 7.0348 7.0348 7.4256 7.4256 7.6503 7.6503 7.9330 7.9330 8.4660 8.4660 11.3040 11.3040 k = 0.1081 0.5000 0.3536 ( 3968 PWs) bands (ev): -4.1904 -4.1904 -3.4544 -3.4544 -2.7581 -2.7581 2.2906 2.2906 2.7285 2.7285 2.8618 2.8618 3.3613 3.3613 3.5395 3.5395 3.9550 3.9550 4.7841 4.7841 4.9068 4.9068 6.6893 6.6893 7.0389 7.0389 7.3496 7.3496 7.6071 7.6071 8.1079 8.1079 8.6300 8.6300 11.2951 11.2951 k = 0.1216 0.5000 0.3536 ( 3968 PWs) bands (ev): -4.1771 -4.1771 -3.4507 -3.4507 -2.7398 -2.7398 2.3131 2.3131 2.7339 2.7339 2.8720 2.8720 3.3424 3.3424 3.5218 3.5218 3.9553 3.9553 4.6541 4.6541 4.7622 4.7622 6.6900 6.6900 7.0437 7.0437 7.2633 7.2633 7.5575 7.5575 8.2974 8.2974 8.8051 8.8051 11.2209 11.2209 k = 0.1351 0.5000 0.3536 ( 3968 PWs) bands (ev): -4.1624 -4.1624 -3.4465 -3.4465 -2.7195 -2.7195 2.3377 2.3377 2.7402 2.7402 2.8834 2.8834 3.3172 3.3172 3.5011 3.5011 3.9553 3.9553 4.5266 4.5266 4.6265 4.6265 6.6778 6.6778 7.0463 7.0463 7.1804 7.1804 7.5030 7.5030 8.4939 8.4939 8.9881 8.9881 11.1295 11.1295 k = 0.1486 0.5000 0.3536 ( 3964 PWs) bands (ev): -4.1464 -4.1464 -3.4421 -3.4421 -2.6973 -2.6973 2.3640 2.3640 2.7475 2.7475 2.8959 2.8959 3.2844 3.2844 3.4768 3.4768 3.9548 3.9548 4.4017 4.4017 4.5037 4.5037 6.6484 6.6484 7.0342 7.0342 7.1221 7.1221 7.4433 7.4433 8.6948 8.6948 9.1766 9.1766 11.0411 11.0411 k = 0.1622 0.5000 0.3536 ( 3972 PWs) bands (ev): -4.1291 -4.1291 -3.4373 -3.4373 -2.6733 -2.6733 2.3917 2.3917 2.7558 2.7558 2.9093 2.9093 3.2428 3.2428 3.4477 3.4477 3.9535 3.9535 4.2806 4.2806 4.3967 4.3967 6.5968 6.5968 6.9949 6.9949 7.1085 7.1085 7.3784 7.3784 8.8984 8.8984 9.3689 9.3689 10.9597 10.9597 k = 0.1757 0.5000 0.3536 ( 3972 PWs) bands (ev): -4.1107 -4.1107 -3.4323 -3.4323 -2.6475 -2.6475 2.4203 2.4203 2.7651 2.7651 2.9233 2.9233 3.1921 3.1921 3.4122 3.4122 3.9507 3.9507 4.1671 4.1671 4.3063 4.3063 6.5221 6.5221 6.9543 6.9543 7.1160 7.1160 7.3089 7.3089 9.1037 9.1037 9.5637 9.5637 10.8868 10.8868 k = 0.1892 0.5000 0.3536 ( 3976 PWs) bands (ev): -4.0912 -4.0912 -3.4271 -3.4271 -2.6200 -2.6200 2.4491 2.4491 2.7751 2.7751 2.9375 2.9375 3.1332 3.1332 3.3682 3.3682 3.9443 3.9443 4.0674 4.0674 4.2319 4.2319 6.4286 6.4286 6.9234 6.9234 7.1290 7.1290 7.2364 7.2364 9.3096 9.3096 9.7594 9.7594 10.8233 10.8233 k = 0.2027 0.5000 0.3536 ( 3960 PWs) bands (ev): -4.0708 -4.0708 -3.4216 -3.4216 -2.5909 -2.5909 2.4774 2.4774 2.7843 2.7843 2.9505 2.9505 3.0695 3.0695 3.3141 3.3141 3.9257 3.9257 3.9935 3.9935 4.1724 4.1724 6.3230 6.3230 6.8982 6.8982 7.1344 7.1344 7.1725 7.1725 9.5152 9.5152 9.9546 9.9546 10.7701 10.7701 k = 0.2162 0.5000 0.3536 ( 3976 PWs) bands (ev): -4.0495 -4.0495 -3.4160 -3.4160 -2.5604 -2.5604 2.5041 2.5041 2.7877 2.7877 2.9582 2.9582 3.0095 3.0095 3.2511 3.2511 3.8812 3.8812 3.9608 3.9608 4.1268 4.1268 6.2104 6.2104 6.8713 6.8713 7.0800 7.0800 7.1729 7.1729 9.7191 9.7191 10.1471 10.1471 10.7291 10.7291 k = 0.2297 0.5000 0.3536 ( 3976 PWs) bands (ev): -4.0276 -4.0276 -3.4103 -3.4103 -2.5285 -2.5285 2.5280 2.5280 2.7728 2.7728 2.9485 2.9485 2.9741 2.9741 3.1874 3.1874 3.8334 3.8334 3.9461 3.9461 4.0938 4.0938 6.0942 6.0942 6.8319 6.8319 7.0198 7.0198 7.1916 7.1916 9.9192 9.9192 10.3323 10.3323 10.7052 10.7052 k = 0.2432 0.5000 0.3536 ( 3988 PWs) bands (ev): -4.0050 -4.0050 -3.4044 -3.4044 -2.4955 -2.4955 2.5465 2.5465 2.7273 2.7273 2.9303 2.9303 2.9543 2.9543 3.1418 3.1418 3.7958 3.7958 3.9336 3.9336 4.0715 4.0715 5.9765 5.9765 6.7704 6.7704 6.9784 6.9784 7.2127 7.2127 10.1111 10.1111 10.4937 10.4937 10.7175 10.7175 k = 0.2568 0.5000 0.3536 ( 3988 PWs) bands (ev): -3.9820 -3.9820 -3.3986 -3.3986 -2.4614 -2.4614 2.5517 2.5517 2.6676 2.6676 2.8699 2.8699 2.9662 2.9662 3.1294 3.1294 3.7681 3.7681 3.9211 3.9211 4.0575 4.0575 5.8586 5.8586 6.6880 6.6880 6.9551 6.9551 7.2347 7.2347 10.2826 10.2826 10.5949 10.5949 10.8126 10.8126 k = 0.2703 0.5000 0.3536 ( 3980 PWs) bands (ev): -3.9587 -3.9587 -3.3927 -3.3927 -2.4266 -2.4266 2.5176 2.5176 2.6333 2.6333 2.7810 2.7810 2.9969 2.9969 3.1401 3.1401 3.7483 3.7483 3.9092 3.9092 4.0494 4.0494 5.7414 5.7414 6.5928 6.5928 6.9423 6.9423 7.2574 7.2574 10.4025 10.4025 10.6838 10.6838 10.9716 10.9716 k = 0.2838 0.5000 0.3536 ( 3984 PWs) bands (ev): -3.9352 -3.9352 -3.3869 -3.3869 -2.3910 -2.3910 2.4441 2.4441 2.6295 2.6295 2.6843 2.6843 3.0359 3.0359 3.1622 3.1622 3.7340 3.7340 3.8986 3.8986 4.0452 4.0452 5.6255 5.6255 6.4903 6.4903 6.9347 6.9347 7.2805 7.2805 10.4536 10.4536 10.8247 10.8247 11.1453 11.1453 k = 0.2973 0.5000 0.3536 ( 3976 PWs) bands (ev): -3.9118 -3.9118 -3.3812 -3.3812 -2.3551 -2.3551 2.3593 2.3593 2.5729 2.5729 2.6459 2.6459 3.0799 3.0799 3.1912 3.1912 3.7238 3.7238 3.8900 3.8900 4.0437 4.0437 5.5114 5.5114 6.3833 6.3833 6.9300 6.9300 7.3036 7.3036 10.4710 10.4710 10.9947 10.9947 11.3190 11.3190 k = 0.3108 0.5000 0.3536 ( 3968 PWs) bands (ev): -3.8886 -3.8886 -3.3756 -3.3756 -2.3191 -2.3191 2.2730 2.2730 2.4725 2.4725 2.6527 2.6527 3.1262 3.1262 3.2261 3.2261 3.7166 3.7166 3.8836 3.8836 4.0441 4.0441 5.3995 5.3995 6.2734 6.2734 6.9269 6.9269 7.3267 7.3267 10.4790 10.4790 11.1712 11.1712 11.4886 11.4886 k = 0.3243 0.5000 0.3536 ( 3964 PWs) bands (ev): -3.8658 -3.8658 -3.3702 -3.3702 -2.2832 -2.2832 2.1882 2.1882 2.3729 2.3729 2.6606 2.6606 3.1722 3.1722 3.2673 3.2673 3.7113 3.7113 3.8795 3.8795 4.0459 4.0459 5.2899 5.2899 6.1619 6.1619 6.9248 6.9248 7.3493 7.3493 10.4853 10.4853 11.3460 11.3460 11.6520 11.6520 k = 0.3378 0.5000 0.3536 ( 3968 PWs) bands (ev): -3.8436 -3.8436 -3.3650 -3.3650 -2.2477 -2.2477 2.1062 2.1062 2.2768 2.2768 2.6679 2.6679 3.2159 3.2159 3.3153 3.3153 3.7076 3.7076 3.8779 3.8779 4.0490 4.0490 5.1830 5.1830 6.0495 6.0495 6.9234 6.9234 7.3714 7.3714 10.4925 10.4925 11.5155 11.5155 11.8077 11.8077 k = 0.3514 0.5000 0.3536 ( 3956 PWs) bands (ev): -3.8222 -3.8222 -3.3600 -3.3600 -2.2129 -2.2129 2.0280 2.0280 2.1855 2.1855 2.6744 2.6744 3.2566 3.2566 3.3695 3.3695 3.7051 3.7051 3.8791 3.8791 4.0533 4.0533 5.0789 5.0789 5.9371 5.9371 6.9224 6.9224 7.3928 7.3928 10.5012 10.5012 11.6774 11.6774 11.9547 11.9547 k = 0.3649 0.5000 0.3536 ( 3952 PWs) bands (ev): -3.8017 -3.8017 -3.3554 -3.3554 -2.1793 -2.1793 1.9544 1.9544 2.0999 2.0999 2.6802 2.6802 3.2945 3.2945 3.4284 3.4284 3.7035 3.7035 3.8829 3.8829 4.0590 4.0590 4.9779 4.9779 5.8254 5.8254 6.9217 6.9217 7.4131 7.4131 10.5114 10.5114 11.8302 11.8302 12.0918 12.0918 k = 0.3784 0.5000 0.3536 ( 3952 PWs) bands (ev): -3.7825 -3.7825 -3.3511 -3.3511 -2.1472 -2.1472 1.8856 1.8856 2.0207 2.0207 2.6852 2.6852 3.3301 3.3301 3.4900 3.4900 3.7026 3.7026 3.8895 3.8895 4.0665 4.0665 4.8802 4.8802 5.7151 5.7151 6.9213 6.9213 7.4323 7.4323 10.5229 10.5229 11.9727 11.9727 12.2183 12.2183 k = 0.3919 0.5000 0.3536 ( 3940 PWs) bands (ev): -3.7646 -3.7646 -3.3471 -3.3471 -2.1169 -2.1169 1.8224 1.8224 1.9486 1.9486 2.6896 2.6896 3.3633 3.3633 3.5524 3.5524 3.7030 3.7030 3.8988 3.8988 4.0763 4.0763 4.7861 4.7861 5.6070 5.6070 6.9210 6.9210 7.4500 7.4500 10.5352 10.5352 12.1039 12.1039 12.3333 12.3333 k = 0.4054 0.5000 0.3536 ( 3940 PWs) bands (ev): -3.7484 -3.7484 -3.3435 -3.3435 -2.0890 -2.0890 1.7649 1.7649 1.8841 1.8841 2.6934 2.6934 3.3940 3.3940 3.6126 3.6126 3.7061 3.7061 3.9100 3.9100 4.0890 4.0890 4.6959 4.6959 5.5020 5.5020 6.9208 6.9208 7.4662 7.4662 10.5479 10.5479 12.2231 12.2231 12.4362 12.4362 k = 0.4189 0.5000 0.3536 ( 3948 PWs) bands (ev): -3.7338 -3.7338 -3.3403 -3.3403 -2.0637 -2.0637 1.7137 1.7137 1.8277 1.8277 2.6966 2.6966 3.4217 3.4217 3.6616 3.6616 3.7202 3.7202 3.9224 3.9224 4.1052 4.1052 4.6104 4.6104 5.4015 5.4015 6.9207 6.9207 7.4807 7.4807 10.5604 10.5604 12.3298 12.3298 12.5267 12.5267 k = 0.4324 0.5000 0.3536 ( 3944 PWs) bands (ev): -3.7212 -3.7212 -3.3376 -3.3376 -2.0415 -2.0415 1.6693 1.6693 1.7796 1.7796 2.6992 2.6992 3.4458 3.4458 3.6818 3.6818 3.7621 3.7621 3.9346 3.9346 4.1245 4.1245 4.5307 4.5307 5.3069 5.3069 6.9207 6.9207 7.4932 7.4932 10.5721 10.5721 12.4234 12.4234 12.6049 12.6049 k = 0.4459 0.5000 0.3536 ( 3948 PWs) bands (ev): -3.7107 -3.7107 -3.3353 -3.3353 -2.0227 -2.0227 1.6321 1.6321 1.7402 1.7402 2.7014 2.7014 3.4658 3.4658 3.6867 3.6867 3.8182 3.8182 3.9454 3.9454 4.1443 4.1443 4.4592 4.4592 5.2204 5.2204 6.9207 6.9207 7.5037 7.5037 10.5827 10.5827 12.5029 12.5029 12.6711 12.6711 k = 0.4595 0.5000 0.3536 ( 3948 PWs) bands (ev): -3.7024 -3.7024 -3.3336 -3.3336 -2.0078 -2.0078 1.6026 1.6026 1.7094 1.7094 2.7030 2.7030 3.4815 3.4815 3.6882 3.6882 3.8763 3.8763 3.9540 3.9540 4.1576 4.1576 4.4011 4.4011 5.1451 5.1451 6.9207 6.9207 7.5119 7.5119 10.5914 10.5914 12.5674 12.5674 12.7253 12.7253 k = 0.4730 0.5000 0.3536 ( 3948 PWs) bands (ev): -3.6963 -3.6963 -3.3323 -3.3323 -1.9969 -1.9969 1.5811 1.5811 1.6874 1.6874 2.7042 2.7042 3.4928 3.4928 3.6887 3.6887 3.9335 3.9335 3.9601 3.9601 4.1533 4.1533 4.3645 4.3645 5.0853 5.0853 6.9207 6.9207 7.5179 7.5179 10.5980 10.5980 12.6154 12.6154 12.7524 12.7524 k = 0.4865 0.5000 0.3536 ( 3948 PWs) bands (ev): -3.6927 -3.6927 -3.3315 -3.3315 -1.9903 -1.9903 1.5681 1.5681 1.6743 1.6743 2.7049 2.7049 3.4995 3.4995 3.6889 3.6889 3.9636 3.9636 3.9854 3.9854 4.1283 4.1283 4.3508 4.3508 5.0461 5.0461 6.9207 6.9207 7.5215 7.5215 10.6021 10.6021 12.6455 12.6455 12.7429 12.7429 k = 0.5000 0.5000 0.3536 ( 3928 PWs) bands (ev): -3.6915 -3.6915 -3.3313 -3.3313 -1.9880 -1.9880 1.5638 1.5638 1.6699 1.6699 2.7052 2.7052 3.5018 3.5018 3.6890 3.6890 3.9649 3.9649 4.0129 4.0129 4.1081 4.1081 4.3487 4.3487 5.0323 5.0323 6.9207 6.9207 7.5227 7.5227 10.6035 10.6035 12.6560 12.6560 12.7387 12.7387 k = 0.5000 0.5000 0.3536 ( 3928 PWs) bands (ev): -3.6915 -3.6915 -3.3313 -3.3313 -1.9880 -1.9880 1.5638 1.5638 1.6699 1.6699 2.7052 2.7052 3.5018 3.5018 3.6890 3.6890 3.9649 3.9649 4.0129 4.0129 4.1081 4.1081 4.3487 4.3487 5.0323 5.0323 6.9207 6.9207 7.5227 7.5227 10.6035 10.6035 12.6560 12.6560 12.7387 12.7387 k = 0.4904 0.4904 0.3536 ( 3946 PWs) bands (ev): -3.6927 -3.6927 -3.3315 -3.3315 -1.9903 -1.9903 1.5681 1.5681 1.6744 1.6744 2.7049 2.7049 3.4994 3.4994 3.6889 3.6889 3.9636 3.9636 3.9846 3.9846 4.1297 4.1297 4.3501 4.3501 5.0463 5.0463 6.9207 6.9207 7.5215 7.5215 10.6021 10.6021 12.6453 12.6453 12.7427 12.7427 k = 0.4808 0.4808 0.3536 ( 3946 PWs) bands (ev): -3.6965 -3.6965 -3.3323 -3.3323 -1.9969 -1.9969 1.5798 1.5798 1.6891 1.6891 2.7042 2.7042 3.4925 3.4925 3.6887 3.6887 3.9288 3.9288 3.9606 3.9606 4.1669 4.1669 4.3538 4.3538 5.0871 5.0871 6.9207 6.9207 7.5178 7.5178 10.5980 10.5980 12.6125 12.6125 12.7489 12.7489 k = 0.4712 0.4712 0.3536 ( 3946 PWs) bands (ev): -3.7028 -3.7028 -3.3336 -3.3336 -2.0074 -2.0074 1.5959 1.5959 1.7167 1.7167 2.7030 2.7030 3.4802 3.4802 3.6881 3.6881 3.8660 3.8660 3.9558 3.9558 4.2042 4.2042 4.3588 4.3588 5.1514 5.1514 6.9206 6.9206 7.5118 7.5118 10.5917 10.5917 12.5556 12.5556 12.7357 12.7357 k = 0.4615 0.4615 0.3536 ( 3946 PWs) bands (ev): -3.7119 -3.7119 -3.3355 -3.3355 -2.0211 -2.0211 1.6131 1.6131 1.7596 1.7596 2.7013 2.7013 3.4618 3.4618 3.6864 3.6864 3.8036 3.8036 3.9501 3.9501 4.2402 4.2402 4.3641 4.3641 5.2349 5.2349 6.9205 6.9205 7.5035 7.5035 10.5836 10.5836 12.4739 12.4739 12.7095 12.7095 k = 0.4519 0.4519 0.3536 ( 3940 PWs) bands (ev): -3.7238 -3.7238 -3.3379 -3.3379 -2.0372 -2.0372 1.6302 1.6302 1.8184 1.8184 2.6990 2.6990 3.4359 3.4359 3.6801 3.6801 3.7496 3.7496 3.9443 3.9443 4.2753 4.2753 4.3694 4.3694 5.3334 5.3334 6.9202 6.9202 7.4929 7.4929 10.5746 10.5746 12.3691 12.3691 12.6813 12.6813 k = 0.4423 0.4423 0.3536 ( 3944 PWs) bands (ev): -3.7389 -3.7389 -3.3410 -3.3410 -2.0547 -2.0547 1.6476 1.6476 1.8916 1.8916 2.6962 2.6962 3.4012 3.4012 3.6586 3.6586 3.7184 3.7184 3.9387 3.9387 4.3097 4.3097 4.3753 4.3753 5.4434 5.4434 6.9197 6.9197 7.4804 7.4804 10.5654 10.5654 12.2435 12.2435 12.6503 12.6503 k = 0.4327 0.4327 0.3536 ( 3944 PWs) bands (ev): -3.7572 -3.7572 -3.3446 -3.3446 -2.0726 -2.0726 1.6659 1.6659 1.9774 1.9774 2.6927 2.6927 3.3577 3.3577 3.6238 3.6238 3.7103 3.7103 3.9339 3.9339 4.3407 4.3407 4.3849 4.3849 5.5618 5.5618 6.9190 6.9190 7.4661 7.4661 10.5568 10.5568 12.0992 12.0992 12.6127 12.6127 k = 0.4231 0.4231 0.3536 ( 3956 PWs) bands (ev): -3.7791 -3.7791 -3.3489 -3.3489 -2.0897 -2.0897 1.6856 1.6856 2.0741 2.0741 2.6886 2.6886 3.3071 3.3071 3.5906 3.5906 3.7100 3.7100 3.9301 3.9301 4.3604 4.3604 4.4065 4.4065 5.6865 5.6865 6.9180 6.9180 7.4503 7.4503 10.5495 10.5495 11.9385 11.9385 12.5607 12.5607 k = 0.4135 0.4135 0.3536 ( 3956 PWs) bands (ev): -3.8046 -3.8046 -3.3539 -3.3539 -2.1051 -2.1051 1.7071 1.7071 2.1799 2.1799 2.6837 2.6837 3.2527 3.2527 3.5626 3.5626 3.7126 3.7126 3.9276 3.9276 4.3685 4.3685 4.4405 4.4405 5.8152 5.8152 6.9167 6.9167 7.4333 7.4333 10.5440 10.5440 11.7638 11.7638 12.4998 12.4998 k = 0.4038 0.4038 0.3536 ( 3956 PWs) bands (ev): -3.8339 -3.8339 -3.3596 -3.3596 -2.1179 -2.1179 1.7304 1.7304 2.2929 2.2929 2.6782 2.6782 3.1976 3.1976 3.5388 3.5388 3.7172 3.7172 3.9267 3.9267 4.3724 4.3724 4.4796 4.4796 5.9464 5.9464 6.9152 6.9152 7.4156 7.4156 10.5405 10.5405 11.5783 11.5783 12.4387 12.4387 k = 0.3942 0.3942 0.3536 ( 3956 PWs) bands (ev): -3.8670 -3.8670 -3.3661 -3.3661 -2.1273 -2.1273 1.7557 1.7557 2.4107 2.4107 2.6722 2.6722 3.1448 3.1448 3.5182 3.5182 3.7236 3.7236 3.9277 3.9277 4.3750 4.3750 4.5211 4.5211 6.0780 6.0780 6.9134 6.9134 7.3979 7.3979 10.5385 10.5385 11.3854 11.3854 12.3801 12.3801 k = 0.3846 0.3846 0.3536 ( 3956 PWs) bands (ev): -3.9038 -3.9038 -3.3733 -3.3733 -2.1327 -2.1327 1.7829 1.7829 2.5286 2.5286 2.6675 2.6675 3.0969 3.0969 3.4999 3.4999 3.7321 3.7321 3.9314 3.9314 4.3770 4.3770 4.5643 4.5643 6.2079 6.2079 6.9119 6.9119 7.3810 7.3810 10.5357 10.5357 11.1903 11.1903 12.3251 12.3251 k = 0.3750 0.3750 0.3536 ( 3960 PWs) bands (ev): -3.9443 -3.9443 -3.3814 -3.3814 -2.1335 -2.1335 1.8122 1.8122 2.6211 2.6211 2.6848 2.6848 3.0575 3.0575 3.4834 3.4834 3.7429 3.7429 3.9386 3.9386 4.3787 4.3787 4.6087 4.6087 6.3335 6.3335 6.9112 6.9112 7.3662 7.3662 10.5249 10.5249 11.0027 11.0027 12.2744 12.2744 k = 0.3654 0.3654 0.3536 ( 3968 PWs) bands (ev): -3.9881 -3.9881 -3.3903 -3.3903 -2.1296 -2.1296 1.8434 1.8434 2.6313 2.6313 2.7711 2.7711 3.0347 3.0347 3.4686 3.4686 3.7563 3.7563 3.9511 3.9511 4.3804 4.3804 4.6541 4.6541 6.4505 6.4505 6.9125 6.9125 7.3555 7.3555 10.4825 10.4825 10.8483 10.8483 12.2282 12.2282 k = 0.3558 0.3558 0.3536 ( 3972 PWs) bands (ev): -4.0351 -4.0351 -3.4001 -3.4001 -2.1207 -2.1207 1.8764 1.8764 2.6221 2.6221 2.8395 2.8395 3.0491 3.0491 3.4553 3.4553 3.7723 3.7723 3.9719 3.9719 4.3821 4.3821 4.7006 4.7006 6.5532 6.5532 6.9180 6.9180 7.3519 7.3519 10.3687 10.3687 10.7690 10.7690 12.1865 12.1865 k = 0.3462 0.3462 0.3536 ( 3972 PWs) bands (ev): -4.0848 -4.0848 -3.4107 -3.4107 -2.1067 -2.1067 1.9114 1.9114 2.6097 2.6097 2.8573 2.8573 3.1131 3.1131 3.4439 3.4439 3.7898 3.7898 4.0056 4.0056 4.3842 4.3842 4.7478 4.7478 6.6333 6.6333 6.9302 6.9302 7.3603 7.3603 10.1913 10.1913 10.7589 10.7589 12.1489 12.1489 k = 0.3365 0.3365 0.3536 ( 3960 PWs) bands (ev): -4.1369 -4.1369 -3.4222 -3.4222 -2.0877 -2.0877 1.9481 1.9481 2.5962 2.5962 2.8490 2.8490 3.1947 3.1947 3.4349 3.4349 3.8071 3.8071 4.0578 4.0578 4.3870 4.3870 4.7957 4.7957 6.6847 6.6847 6.9487 6.9487 7.3865 7.3865 9.9869 9.9869 10.7828 10.7828 12.1136 12.1136 k = 0.3269 0.3269 0.3536 ( 3964 PWs) bands (ev): -4.1910 -4.1910 -3.4346 -3.4346 -2.0638 -2.0638 1.9865 1.9865 2.5823 2.5823 2.8349 2.8349 3.2676 3.2676 3.4295 3.4295 3.8226 3.8226 4.1329 4.1329 4.3914 4.3914 4.8442 4.8442 6.7090 6.7090 6.9666 6.9666 7.4348 7.4348 9.7730 9.7730 10.8250 10.8250 12.0766 12.0766 k = 0.3173 0.3173 0.3536 ( 3964 PWs) bands (ev): -4.2466 -4.2466 -3.4479 -3.4479 -2.0350 -2.0350 2.0266 2.0266 2.5689 2.5689 2.8211 2.8211 3.3206 3.3206 3.4310 3.4310 3.8355 3.8355 4.2292 4.2292 4.4005 4.4005 4.8933 4.8933 6.7143 6.7143 6.9764 6.9764 7.5038 7.5038 9.5560 9.5560 10.8805 10.8805 12.0330 12.0330 k = 0.3077 0.3077 0.3536 ( 3972 PWs) bands (ev): -4.3034 -4.3034 -3.4620 -3.4620 -2.0017 -2.0017 2.0681 2.0681 2.5566 2.5566 2.8091 2.8091 3.3489 3.3489 3.4434 3.4434 3.8463 3.8463 4.3250 4.3250 4.4335 4.4335 4.9429 4.9429 6.7081 6.7081 6.9764 6.9764 7.5866 7.5866 9.3393 9.3393 10.9476 10.9476 11.9827 11.9827 k = 0.2981 0.2981 0.3536 ( 3968 PWs) bands (ev): -4.3610 -4.3610 -3.4770 -3.4770 -1.9639 -1.9639 2.1110 2.1110 2.5460 2.5460 2.7995 2.7995 3.3582 3.3582 3.4633 3.4633 3.8555 3.8555 4.3662 4.3662 4.5395 4.5395 4.9932 4.9932 6.6949 6.6949 6.9690 6.9690 7.6753 7.6753 9.1252 9.1252 11.0255 11.0255 11.9289 11.9289 k = 0.2885 0.2885 0.3536 ( 3972 PWs) bands (ev): -4.4190 -4.4190 -3.4927 -3.4927 -1.9219 -1.9219 2.1552 2.1552 2.5374 2.5374 2.7922 2.7922 3.3590 3.3590 3.4834 3.4834 3.8638 3.8638 4.3779 4.3779 4.6881 4.6881 5.0444 5.0444 6.6771 6.6771 6.9569 6.9569 7.7627 7.7627 8.9166 8.9166 11.1141 11.1141 11.8736 11.8736 k = 0.2788 0.2788 0.3536 ( 3966 PWs) bands (ev): -4.4771 -4.4771 -3.5092 -3.5092 -1.8758 -1.8758 2.2004 2.2004 2.5309 2.5309 2.7874 2.7874 3.3573 3.3573 3.5006 3.5006 3.8717 3.8717 4.3841 4.3841 4.8493 4.8493 5.0980 5.0980 6.6563 6.6563 6.9425 6.9425 7.8418 7.8418 8.7174 8.7174 11.2131 11.2131 11.8178 11.8178 k = 0.2692 0.2692 0.3536 ( 3960 PWs) bands (ev): -4.5350 -4.5350 -3.5263 -3.5263 -1.8259 -1.8259 2.2466 2.2466 2.5264 2.5264 2.7851 2.7851 3.3550 3.3550 3.5147 3.5147 3.8795 3.8795 4.3891 4.3891 5.0085 5.0085 5.1600 5.1600 6.6340 6.6340 6.9276 6.9276 7.9020 7.9020 8.5363 8.5363 11.3219 11.3219 11.7625 11.7625 k = 0.2596 0.2596 0.3536 ( 3946 PWs) bands (ev): -4.5924 -4.5924 -3.5440 -3.5440 -1.7724 -1.7724 2.2936 2.2936 2.5238 2.5238 2.7854 2.7854 3.3531 3.3531 3.5265 3.5265 3.8873 3.8873 4.3940 4.3940 5.1339 5.1339 5.2567 5.2567 6.6116 6.6116 6.9140 6.9140 7.9215 7.9215 8.3944 8.3944 11.4386 11.4386 11.7098 11.7098 k = 0.2500 0.2500 0.3536 ( 3942 PWs) bands (ev): -4.6491 -4.6491 -3.5623 -3.5623 -1.7155 -1.7155 2.3410 2.3410 2.5226 2.5226 2.7887 2.7887 3.3519 3.3519 3.5363 3.5363 3.8954 3.8954 4.3992 4.3992 5.2064 5.2064 5.4015 5.4015 6.5914 6.5914 6.9036 6.9036 7.8671 7.8671 8.3244 8.3244 11.5499 11.5499 11.6728 11.6728 k = 0.2404 0.2404 0.3536 ( 3950 PWs) bands (ev): -4.7048 -4.7048 -3.5810 -3.5810 -1.6553 -1.6553 2.3885 2.3885 2.5227 2.5227 2.7950 2.7950 3.3517 3.3517 3.5447 3.5447 3.9038 3.9038 4.4050 4.4050 5.2602 5.2602 5.5524 5.5524 6.5764 6.5764 6.8995 6.8995 7.7439 7.7439 8.3211 8.3211 11.5672 11.5672 11.7394 11.7394 k = 0.2308 0.2308 0.3536 ( 3960 PWs) bands (ev): -4.7594 -4.7594 -3.6001 -3.6001 -1.5921 -1.5921 2.4354 2.4354 2.5240 2.5240 2.8047 2.8047 3.3526 3.3526 3.5519 3.5519 3.9126 3.9126 4.4116 4.4116 5.3083 5.3083 5.6854 5.6854 6.5708 6.5708 6.9071 6.9071 7.5922 7.5922 8.3447 8.3447 11.5215 11.5215 11.8774 11.8774 k = 0.2212 0.2212 0.3536 ( 3968 PWs) bands (ev): -4.8126 -4.8126 -3.6194 -3.6194 -1.5260 -1.5260 2.4791 2.4791 2.5284 2.5284 2.8177 2.8177 3.3549 3.3549 3.5584 3.5584 3.9219 3.9219 4.4193 4.4193 5.3532 5.3532 5.7843 5.7843 6.5774 6.5774 6.9358 6.9358 7.4360 7.4360 8.3719 8.3719 11.4691 11.4691 12.0243 12.0243 k = 0.2115 0.2115 0.3536 ( 3968 PWs) bands (ev): -4.8644 -4.8644 -3.6388 -3.6388 -1.4573 -1.4573 2.5063 2.5063 2.5488 2.5488 2.8342 2.8342 3.3586 3.3586 3.5642 3.5642 3.9319 3.9319 4.4283 4.4283 5.3949 5.3949 5.8379 5.8379 6.5921 6.5921 6.9989 6.9989 7.2853 7.2853 8.3936 8.3936 11.4157 11.4157 12.0974 12.0974 k = 0.2019 0.2019 0.3536 ( 3968 PWs) bands (ev): -4.9145 -4.9145 -3.6583 -3.6583 -1.3862 -1.3862 2.5120 2.5120 2.5894 2.5894 2.8537 2.8537 3.3639 3.3639 3.5694 3.5694 3.9425 3.9425 4.4388 4.4388 5.4327 5.4327 5.8460 5.8460 6.6050 6.6050 7.1059 7.1059 7.1451 7.1451 8.4058 8.4058 11.3621 11.3621 12.0147 12.0147 k = 0.1923 0.1923 0.3536 ( 3964 PWs) bands (ev): -4.9629 -4.9629 -3.6778 -3.6778 -1.3128 -1.3128 2.5119 2.5119 2.6343 2.6343 2.8760 2.8760 3.3708 3.3708 3.5741 3.5741 3.9537 3.9537 4.4510 4.4510 5.4644 5.4644 5.8189 5.8189 6.6100 6.6100 7.0178 7.0178 7.2539 7.2539 8.4064 8.4064 11.3088 11.3088 11.9125 11.9125 k = 0.1827 0.1827 0.3536 ( 3972 PWs) bands (ev): -5.0095 -5.0095 -3.6971 -3.6971 -1.2374 -1.2374 2.5099 2.5099 2.6792 2.6792 2.9003 2.9003 3.3796 3.3796 3.5781 3.5781 3.9655 3.9655 4.4652 4.4652 5.4846 5.4846 5.7722 5.7722 6.6075 6.6075 6.9049 6.9049 7.4317 7.4317 8.3944 8.3944 11.2558 11.2558 11.8168 11.8168 k = 0.1731 0.1731 0.3536 ( 3970 PWs) bands (ev): -5.0541 -5.0541 -3.7162 -3.7162 -1.1604 -1.1604 2.5068 2.5068 2.7229 2.7229 2.9260 2.9260 3.3904 3.3904 3.5816 3.5816 3.9779 3.9779 4.4818 4.4818 5.4807 5.4807 5.7265 5.7265 6.5999 6.5999 6.8064 6.8064 7.6291 7.6291 8.3692 8.3692 11.2030 11.2030 11.7324 11.7324 k = 0.1635 0.1635 0.3536 ( 3978 PWs) bands (ev): -5.0966 -5.0966 -3.7348 -3.7348 -1.0819 -1.0819 2.5030 2.5030 2.7649 2.7649 2.9524 2.9524 3.4032 3.4032 3.5841 3.5841 3.9907 3.9907 4.5011 4.5011 5.4369 5.4369 5.7044 5.7044 6.5891 6.5891 6.7215 6.7215 7.8391 7.8391 8.3311 8.3311 11.1502 11.1502 11.6603 11.6603 k = 0.1538 0.1538 0.3536 ( 3974 PWs) bands (ev): -5.1371 -5.1371 -3.7530 -3.7530 -1.0023 -1.0023 2.4986 2.4986 2.8048 2.8048 2.9786 2.9786 3.4182 3.4182 3.5857 3.5857 4.0039 4.0039 4.5233 4.5233 5.3566 5.3566 5.7076 5.7076 6.5760 6.5760 6.6489 6.6489 8.0568 8.0568 8.2808 8.2808 11.0966 11.0966 11.5993 11.5993 k = 0.1442 0.1442 0.3536 ( 3966 PWs) bands (ev): -5.1753 -5.1753 -3.7707 -3.7707 -0.9219 -0.9219 2.4938 2.4938 2.8422 2.8422 3.0041 3.0041 3.4352 3.4352 3.5861 3.5861 4.0173 4.0173 4.5488 4.5488 5.2575 5.2575 5.7227 5.7227 6.5597 6.5597 6.5888 6.5888 8.2145 8.2145 8.2839 8.2839 11.0414 11.0414 11.5376 11.5376 k = 0.1346 0.1346 0.3536 ( 3968 PWs) bands (ev): -5.2114 -5.2114 -3.7876 -3.7876 -0.8412 -0.8412 2.4888 2.4888 2.8766 2.8766 3.0279 3.0279 3.4541 3.4541 3.5850 3.5850 4.0304 4.0304 4.5776 4.5776 5.1520 5.1520 5.7411 5.7411 6.5263 6.5263 6.5539 6.5539 8.1445 8.1445 8.5072 8.5072 10.9827 10.9827 11.4446 11.4446 k = 0.1250 0.1250 0.3536 ( 3960 PWs) bands (ev): -5.2451 -5.2451 -3.8038 -3.8038 -0.7606 -0.7606 2.4837 2.4837 2.9079 2.9079 3.0496 3.0496 3.4745 3.4745 3.5821 3.5821 4.0430 4.0430 4.6095 4.6095 5.0478 5.0478 5.7590 5.7590 6.4829 6.4829 6.5363 6.5363 8.0638 8.0638 8.7335 8.7335 10.9190 10.9190 11.3523 11.3523 k = 0.1154 0.1154 0.3536 ( 3964 PWs) bands (ev): -5.2765 -5.2765 -3.8192 -3.8192 -0.6806 -0.6806 2.4785 2.4785 2.9358 2.9358 3.0686 3.0686 3.4961 3.4961 3.5771 3.5771 4.0544 4.0544 4.6428 4.6428 4.9513 4.9513 5.7743 5.7743 6.4446 6.4446 6.5199 6.5199 7.9765 7.9765 8.9588 8.9588 10.8493 10.8493 11.2753 11.2753 k = 0.1058 0.1058 0.3536 ( 3972 PWs) bands (ev): -5.3055 -5.3055 -3.8337 -3.8337 -0.6018 -0.6018 2.4735 2.4735 2.9603 2.9603 3.0845 3.0845 3.5181 3.5181 3.5698 3.5698 4.0641 4.0641 4.6715 4.6715 4.8722 4.8722 5.7859 5.7859 6.4124 6.4124 6.5032 6.5032 7.8849 7.8849 9.1810 9.1810 10.7745 10.7745 11.2150 11.2150 k = 0.0962 0.0962 0.3536 ( 3976 PWs) bands (ev): -5.3321 -5.3321 -3.8471 -3.8471 -0.5250 -0.5250 2.4686 2.4686 2.9812 2.9812 3.0968 3.0968 3.5398 3.5398 3.5603 3.5603 4.0716 4.0716 4.6748 4.6748 4.8341 4.8341 5.7929 5.7929 6.3860 6.3860 6.4859 6.4859 7.7911 7.7911 9.3979 9.3979 10.6971 10.6971 11.1701 11.1701 k = 0.0865 0.0865 0.3536 ( 3976 PWs) bands (ev): -5.3562 -5.3562 -3.8595 -3.8595 -0.4509 -0.4509 2.4639 2.4639 2.9986 2.9986 3.1052 3.1052 3.5474 3.5474 3.5620 3.5620 4.0762 4.0762 4.6390 4.6390 4.8525 4.8525 5.7948 5.7948 6.3649 6.3649 6.4679 6.4679 7.6975 7.6975 9.6066 9.6066 10.6201 10.6201 11.1390 11.1390 k = 0.0769 0.0769 0.3536 ( 3974 PWs) bands (ev): -5.3779 -5.3779 -3.8708 -3.8708 -0.3803 -0.3803 2.4596 2.4596 3.0124 3.0124 3.1098 3.1098 3.5343 3.5343 3.5817 3.5817 4.0777 4.0777 4.5924 4.5924 4.8999 4.8999 5.7910 5.7910 6.3486 6.3486 6.4492 6.4492 7.6064 7.6064 9.8038 9.8038 10.5465 10.5465 11.1206 11.1206 k = 0.0673 0.0673 0.3536 ( 3974 PWs) bands (ev): -5.3971 -5.3971 -3.8808 -3.8808 -0.3143 -0.3143 2.4557 2.4557 3.0224 3.0224 3.1107 3.1107 3.5201 3.5201 3.6000 3.6000 4.0763 4.0763 4.5518 4.5518 4.9589 4.9589 5.7814 5.7814 6.3364 6.3364 6.4298 6.4298 7.5202 7.5202 9.9847 9.9847 10.4788 10.4788 11.1146 11.1146 k = 0.0577 0.0577 0.3536 ( 3982 PWs) bands (ev): -5.4137 -5.4137 -3.8897 -3.8897 -0.2538 -0.2538 2.4521 2.4521 3.0282 3.0282 3.1090 3.1090 3.5062 3.5062 3.6163 3.6163 4.0726 4.0726 4.5209 4.5209 5.0240 5.0240 5.7656 5.7656 6.3275 6.3275 6.4103 6.4103 7.4409 7.4409 10.1431 10.1431 10.4197 10.4197 11.1218 11.1218 k = 0.0481 0.0481 0.3536 ( 3990 PWs) bands (ev): -5.4279 -5.4279 -3.8972 -3.8972 -0.2000 -0.2000 2.4491 2.4491 3.0295 3.0295 3.1061 3.1061 3.4937 3.4937 3.6304 3.6304 4.0677 4.0677 4.4991 4.4991 5.0924 5.0924 5.7436 5.7436 6.3209 6.3209 6.3912 6.3912 7.3706 7.3706 10.2654 10.2654 10.3788 10.3788 11.1427 11.1427 k = 0.0385 0.0385 0.3536 ( 3990 PWs) bands (ev): -5.4394 -5.4394 -3.9034 -3.9034 -0.1540 -0.1540 2.4465 2.4465 3.0263 3.0263 3.1036 3.1036 3.4834 3.4834 3.6419 3.6419 4.0624 4.0624 4.4847 4.4847 5.1618 5.1618 5.7157 5.7157 6.3156 6.3156 6.3739 6.3739 7.3112 7.3112 10.2937 10.2937 10.4110 10.4110 11.1763 11.1763 k = 0.0288 0.0288 0.3536 ( 3984 PWs) bands (ev): -5.4484 -5.4484 -3.9083 -3.9083 -0.1168 -0.1168 2.4445 2.4445 3.0201 3.0201 3.1023 3.1023 3.4755 3.4755 3.6510 3.6510 4.0577 4.0577 4.4757 4.4757 5.2295 5.2295 5.6828 5.6828 6.3106 6.3106 6.3600 6.3600 7.2638 7.2638 10.2677 10.2677 10.4769 10.4769 11.2174 11.2174 k = 0.0192 0.0192 0.3536 ( 3992 PWs) bands (ev): -5.4549 -5.4549 -3.9118 -3.9118 -0.0895 -0.0895 2.4430 2.4430 3.0132 3.0132 3.1019 3.1019 3.4700 3.4700 3.6575 3.6575 4.0540 4.0540 4.4705 4.4705 5.2911 5.2911 5.6474 5.6474 6.3057 6.3057 6.3504 6.3504 7.2295 7.2295 10.2443 10.2443 10.5231 10.5231 11.2572 11.2572 k = 0.0096 0.0096 0.3536 ( 3992 PWs) bands (ev): -5.4588 -5.4588 -3.9139 -3.9139 -0.0728 -0.0728 2.4421 2.4421 3.0080 3.0080 3.1019 3.1019 3.4668 3.4668 3.6614 3.6614 4.0517 4.0517 4.4678 4.4678 5.3385 5.3385 5.6163 5.6163 6.3017 6.3017 6.3453 6.3453 7.2087 7.2087 10.2296 10.2296 10.5489 10.5489 11.2859 11.2859 k = 0.0000 0.0000 0.3536 ( 3992 PWs) bands (ev): -5.4601 -5.4601 -3.9146 -3.9146 -0.0671 -0.0671 2.4418 2.4418 3.0061 3.0061 3.1019 3.1019 3.4657 3.4657 3.6627 3.6627 4.0509 4.0509 4.4670 4.4670 5.3576 5.3576 5.6027 5.6027 6.3001 6.3001 6.3437 6.3437 7.2018 7.2018 10.2246 10.2246 10.5570 10.5570 11.2964 11.2964 k = 0.0000 0.5000-0.0000 ( 3942 PWs) bands (ev): -4.3183 -4.3183 -4.0940 -4.0940 -1.5091 -1.5091 2.4394 2.4394 2.5124 2.5124 2.8000 2.8000 3.5727 3.5727 3.7276 3.7276 4.2134 4.2134 4.4239 4.4239 4.6264 4.6264 5.5161 5.5161 6.3188 6.3188 6.5553 6.5553 7.0970 7.0970 8.5343 8.5343 11.9000 11.9000 11.9102 11.9102 k = 0.0000 0.5000 0.0136 ( 3950 PWs) bands (ev): -4.3181 -4.3181 -4.0927 -4.0927 -1.5138 -1.5138 2.4425 2.4425 2.5150 2.5150 2.8001 2.8001 3.5709 3.5709 3.7258 3.7258 4.2111 4.2111 4.3780 4.3780 4.6814 4.6814 5.5182 5.5182 6.3193 6.3193 6.5566 6.5566 7.0968 7.0968 8.5320 8.5320 11.8409 11.8409 11.9493 11.9493 k = 0.0000 0.5000 0.0272 ( 3958 PWs) bands (ev): -4.3173 -4.3173 -4.0889 -4.0889 -1.5278 -1.5278 2.4502 2.4502 2.5241 2.5241 2.8004 2.8004 3.5654 3.5654 3.7202 3.7202 4.1982 4.1982 4.3055 4.3055 4.7875 4.7875 5.5248 5.5248 6.3206 6.3206 6.5602 6.5602 7.0959 7.0959 8.5252 8.5252 11.7581 11.7581 11.9728 11.9728 k = 0.0000 0.5000 0.0408 ( 3954 PWs) bands (ev): -4.3159 -4.3159 -4.0824 -4.0824 -1.5507 -1.5507 2.4585 2.4585 2.5430 2.5430 2.8010 2.8010 3.5552 3.5552 3.7105 3.7105 4.1544 4.1544 4.2663 4.2663 4.9062 4.9062 5.5366 5.5366 6.3228 6.3228 6.5663 6.5663 7.0946 7.0946 8.5140 8.5140 11.6574 11.6574 11.9763 11.9763 k = 0.0000 0.5000 0.0544 ( 3960 PWs) bands (ev): -4.3141 -4.3141 -4.0734 -4.0734 -1.5821 -1.5821 2.4642 2.4642 2.5739 2.5739 2.8017 2.8017 3.5383 3.5383 3.6967 3.6967 4.0903 4.0903 4.2600 4.2600 5.0276 5.0276 5.5552 5.5552 6.3258 6.3258 6.5747 6.5747 7.0929 7.0929 8.4985 8.4985 11.5400 11.5400 11.9613 11.9613 k = 0.0000 0.5000 0.0680 ( 3964 PWs) bands (ev): -4.3118 -4.3118 -4.0618 -4.0618 -1.6212 -1.6212 2.4668 2.4668 2.6158 2.6158 2.8028 2.8028 3.5118 3.5118 3.6802 3.6802 4.0323 4.0323 4.2653 4.2653 5.1456 5.1456 5.5840 5.5840 6.3298 6.3298 6.5854 6.5854 7.0908 7.0908 8.4791 8.4791 11.4070 11.4070 11.9299 11.9299 k = 0.0000 0.5000 0.0816 ( 3960 PWs) bands (ev): -4.3090 -4.3090 -4.0477 -4.0477 -1.6673 -1.6673 2.4671 2.4671 2.6659 2.6659 2.8044 2.8044 3.4735 3.4735 3.6634 3.6634 3.9883 3.9883 4.2764 4.2764 5.2526 5.2526 5.6287 5.6287 6.3345 6.3345 6.5983 6.5983 7.0884 7.0884 8.4560 8.4560 11.2597 11.2597 11.8851 11.8851 k = 0.0000 0.5000 0.0952 ( 3952 PWs) bands (ev): -4.3059 -4.3059 -4.0311 -4.0311 -1.7196 -1.7196 2.4657 2.4657 2.7206 2.7206 2.8070 2.8070 3.4244 3.4244 3.6488 3.6488 3.9582 3.9582 4.2927 4.2927 5.3399 5.3399 5.6968 5.6968 6.3401 6.3401 6.6134 6.6134 7.0859 7.0859 8.4297 8.4297 11.0993 11.0993 11.8298 11.8298 k = 0.0000 0.5000 0.1088 ( 3958 PWs) bands (ev): -4.3023 -4.3023 -4.0120 -4.0120 -1.7772 -1.7772 2.4627 2.4627 2.7727 2.7727 2.8143 2.8143 3.3688 3.3688 3.6369 3.6369 3.9392 3.9392 4.3144 4.3144 5.4037 5.4037 5.7911 5.7911 6.3465 6.3465 6.6304 6.6304 7.0836 7.0836 8.4004 8.4004 10.9271 10.9271 11.7668 11.7668 k = 0.0000 0.5000 0.1224 ( 3958 PWs) bands (ev): -4.2984 -4.2984 -3.9904 -3.9904 -1.8392 -1.8392 2.4582 2.4582 2.7980 2.7980 2.8464 2.8464 3.3133 3.3133 3.6274 3.6274 3.9281 3.9281 4.3427 4.3427 5.4487 5.4487 5.9056 5.9056 6.3539 6.3539 6.6495 6.6495 7.0816 7.0816 8.3687 8.3687 10.7446 10.7446 11.6983 11.6983 k = 0.0000 0.5000 0.1360 ( 3960 PWs) bands (ev): -4.2943 -4.2943 -3.9665 -3.9665 -1.9048 -1.9048 2.4520 2.4520 2.8035 2.8035 2.8899 2.8899 3.2655 3.2655 3.6197 3.6197 3.9226 3.9226 4.3788 4.3788 5.4822 5.4822 6.0313 6.0313 6.3624 6.3624 6.6705 6.6705 7.0803 7.0803 8.3349 8.3349 10.5535 10.5535 11.6266 11.6266 k = 0.0000 0.5000 0.1496 ( 3968 PWs) bands (ev): -4.2900 -4.2900 -3.9402 -3.9402 -1.9732 -1.9732 2.4439 2.4439 2.8061 2.8061 2.9190 2.9190 3.2346 3.2346 3.6135 3.6135 3.9207 3.9207 4.4241 4.4241 5.5094 5.5094 6.1600 6.1600 6.3731 6.3731 6.6938 6.6938 7.0803 7.0803 8.2997 8.2997 10.3555 10.3555 11.5532 11.5532 k = 0.0000 0.5000 0.1632 ( 3972 PWs) bands (ev): -4.2855 -4.2855 -3.9117 -3.9117 -2.0437 -2.0437 2.4335 2.4335 2.8081 2.8081 2.9240 2.9240 3.2283 3.2283 3.6084 3.6084 3.9215 3.9215 4.4798 4.4798 5.5332 5.5332 6.2807 6.2807 6.3920 6.3920 6.7196 6.7196 7.0825 7.0825 8.2633 8.2633 10.1520 10.1520 11.4796 11.4796 k = 0.0000 0.5000 0.1768 ( 3980 PWs) bands (ev): -4.2809 -4.2809 -3.8811 -3.8811 -2.1157 -2.1157 2.4205 2.4205 2.8099 2.8099 2.9069 2.9069 3.2436 3.2436 3.6042 3.6042 3.9238 3.9238 4.5469 4.5469 5.5551 5.5551 6.3542 6.3542 6.4532 6.4532 6.7489 6.7489 7.0882 7.0882 8.2265 8.2265 9.9449 9.9449 11.4072 11.4072 k = 0.0000 0.5000 0.1904 ( 3976 PWs) bands (ev): -4.2763 -4.2763 -3.8484 -3.8484 -2.1884 -2.1884 2.4049 2.4049 2.8115 2.8115 2.8784 2.8784 3.2697 3.2697 3.6011 3.6011 3.9271 3.9271 4.6259 4.6259 5.5757 5.5757 6.3757 6.3757 6.5550 6.5550 6.7835 6.7835 7.0999 7.0999 8.1896 8.1896 9.7355 9.7355 11.3368 11.3368 k = 0.0000 0.5000 0.2040 ( 3974 PWs) bands (ev): -4.2717 -4.2717 -3.8138 -3.8138 -2.2612 -2.2612 2.3865 2.3865 2.8130 2.8130 2.8472 2.8472 3.2978 3.2978 3.5988 3.5988 3.9307 3.9307 4.7164 4.7164 5.5956 5.5956 6.3866 6.3866 6.6474 6.6474 6.8256 6.8256 7.1224 7.1224 8.1532 8.1532 9.5255 9.5255 11.2694 11.2694 k = 0.0000 0.5000 0.2176 ( 3974 PWs) bands (ev): -4.2673 -4.2673 -3.7776 -3.7776 -2.3336 -2.3336 2.3657 2.3657 2.8131 2.8131 2.8192 2.8192 3.3235 3.3235 3.5972 3.5972 3.9344 3.9344 4.8172 4.8172 5.6152 5.6152 6.3946 6.3946 6.7166 6.7166 6.8727 6.8727 7.1623 7.1623 8.1179 8.1179 9.3164 9.3164 11.2056 11.2056 k = 0.0000 0.5000 0.2312 ( 3970 PWs) bands (ev): -4.2630 -4.2630 -3.7400 -3.7400 -2.4048 -2.4048 2.3431 2.3431 2.7917 2.7917 2.8165 2.8165 3.3453 3.3453 3.5964 3.5964 3.9380 3.9380 4.9266 4.9266 5.6348 5.6348 6.4007 6.4007 6.7659 6.7659 6.9137 6.9137 7.2241 7.2241 8.0841 8.0841 9.1099 9.1099 11.1461 11.1461 k = 0.0000 0.5000 0.2448 ( 3968 PWs) bands (ev): -4.2590 -4.2590 -3.7013 -3.7013 -2.4743 -2.4743 2.3195 2.3195 2.7706 2.7706 2.8177 2.8177 3.3627 3.3627 3.5962 3.5962 3.9412 3.9412 5.0416 5.0416 5.6550 5.6550 6.4050 6.4050 6.8044 6.8044 6.9422 6.9422 7.3027 7.3027 8.0527 8.0527 8.9081 8.9081 11.0914 11.0914 k = 0.0000 0.5000 0.2584 ( 3970 PWs) bands (ev): -4.2553 -4.2553 -3.6620 -3.6620 -2.5413 -2.5413 2.2960 2.2960 2.7536 2.7536 2.8189 2.8189 3.3762 3.3762 3.5963 3.5963 3.9440 3.9440 5.1587 5.1587 5.6769 5.6769 6.4072 6.4072 6.8379 6.8379 6.9611 6.9611 7.3868 7.3868 8.0242 8.0242 8.7134 8.7134 11.0419 11.0419 k = 0.0000 0.5000 0.2720 ( 3966 PWs) bands (ev): -4.2520 -4.2520 -3.6229 -3.6229 -2.6049 -2.6049 2.2736 2.2736 2.7401 2.7401 2.8200 2.8200 3.3864 3.3864 3.5967 3.5967 3.9463 3.9463 5.2726 5.2726 5.7025 5.7025 6.4069 6.4069 6.8690 6.8690 6.9753 6.9753 7.4654 7.4654 7.9996 7.9996 8.5294 8.5294 10.9981 10.9981 k = 0.0000 0.5000 0.2856 ( 3968 PWs) bands (ev): -4.2491 -4.2491 -3.5848 -3.5848 -2.6640 -2.6640 2.2531 2.2531 2.7298 2.7298 2.8209 2.8209 3.3939 3.3939 3.5972 3.5972 3.9483 3.9483 5.3763 5.3763 5.7353 5.7353 6.4037 6.4037 6.8980 6.8980 6.9892 6.9892 7.5287 7.5287 7.9803 7.9803 8.3614 8.3614 10.9603 10.9603 k = 0.0000 0.5000 0.2992 ( 3972 PWs) bands (ev): -4.2466 -4.2466 -3.5490 -3.5490 -2.7172 -2.7172 2.2354 2.2354 2.7220 2.7220 2.8217 2.8217 3.3993 3.3993 3.5978 3.5978 3.9498 3.9498 5.4608 5.4608 5.7794 5.7794 6.3972 6.3972 6.9230 6.9230 7.0078 7.0078 7.5665 7.5665 7.9679 7.9679 8.2177 8.2177 10.9289 10.9289 k = 0.0000 0.5000 0.3128 ( 3964 PWs) bands (ev): -4.2447 -4.2447 -3.5172 -3.5172 -2.7626 -2.7626 2.2211 2.2211 2.7165 2.7165 2.8223 2.8223 3.4031 3.4031 3.5983 3.5983 3.9509 3.9509 5.5202 5.5202 5.8349 5.8349 6.3874 6.3874 6.9408 6.9408 7.0357 7.0357 7.5694 7.5694 7.9626 7.9626 8.1091 8.1091 10.9040 10.9040 k = 0.0000 0.5000 0.3264 ( 3976 PWs) bands (ev): -4.2433 -4.2433 -3.4918 -3.4918 -2.7978 -2.7978 2.2105 2.2105 2.7127 2.7127 2.8228 2.8228 3.4055 3.4055 3.5986 3.5986 3.9517 3.9517 5.5559 5.5559 5.8926 5.8926 6.3756 6.3756 6.9510 6.9510 7.0718 7.0718 7.5387 7.5387 7.9605 7.9605 8.0440 8.0440 10.8861 10.8861 k = 0.0000 0.5000 0.3400 ( 4000 PWs) bands (ev): -4.2424 -4.2424 -3.4751 -3.4751 -2.8204 -2.8204 2.2040 2.2040 2.7105 2.7105 2.8230 2.8230 3.4068 3.4068 3.5988 3.5988 3.9522 3.9522 5.5742 5.5742 5.9369 5.9369 6.3651 6.3651 6.9561 6.9561 7.1068 7.1068 7.4959 7.4959 7.9553 7.9553 8.0187 8.0187 10.8753 10.8753 k = 0.0000 0.5000 0.3536 ( 4012 PWs) bands (ev): -4.2421 -4.2421 -3.4693 -3.4693 -2.8282 -2.8282 2.2019 2.2019 2.7097 2.7097 2.8231 2.8231 3.4071 3.4071 3.5988 3.5988 3.9523 3.9523 5.5798 5.5798 5.9537 5.9537 6.3607 6.3607 6.9576 6.9576 7.1226 7.1226 7.4752 7.4752 7.9517 7.9517 8.0140 8.0140 10.8716 10.8716 k = 0.5000 0.5000-0.0000 ( 4024 PWs) bands (ev): -3.7687 -3.7687 -3.7617 -3.7617 -0.8283 -0.8283 1.5157 1.5157 1.5765 1.5765 3.2140 3.2140 3.2810 3.2810 3.4006 3.4006 3.8189 3.8189 3.8289 3.8289 4.1732 4.1732 4.7399 4.7399 4.8589 4.8589 5.1478 5.1478 7.5695 7.5695 10.7226 10.7226 10.7393 10.7393 12.2166 12.2166 k = 0.5000 0.5000 0.0136 ( 3988 PWs) bands (ev): -3.7684 -3.7684 -3.7606 -3.7606 -0.8330 -0.8330 1.5159 1.5159 1.5768 1.5768 3.2137 3.2137 3.2872 3.2872 3.4022 3.4022 3.8154 3.8154 3.8291 3.8291 4.1736 4.1736 4.7384 4.7384 4.8587 4.8587 5.1461 5.1461 7.5783 7.5783 10.7271 10.7271 10.7437 10.7437 12.2028 12.2028 k = 0.5000 0.5000 0.0272 ( 3980 PWs) bands (ev): -3.7676 -3.7676 -3.7573 -3.7573 -0.8470 -0.8470 1.5164 1.5164 1.5778 1.5778 3.2122 3.2122 3.3050 3.3050 3.4076 3.4076 3.8050 3.8050 3.8294 3.8294 4.1746 4.1746 4.7341 4.7341 4.8581 4.8581 5.1410 5.1410 7.6046 7.6046 10.7408 10.7408 10.7568 10.7568 12.1614 12.1614 k = 0.5000 0.5000 0.0408 ( 3988 PWs) bands (ev): -3.7663 -3.7663 -3.7518 -3.7518 -0.8700 -0.8700 1.5173 1.5173 1.5794 1.5794 3.2096 3.2096 3.3303 3.3303 3.4202 3.4202 3.7883 3.7883 3.8299 3.8299 4.1763 4.1763 4.7272 4.7272 4.8566 4.8566 5.1328 5.1328 7.6478 7.6478 10.7635 10.7635 10.7786 10.7786 12.0920 12.0920 k = 0.5000 0.5000 0.0544 ( 3988 PWs) bands (ev): -3.7644 -3.7644 -3.7442 -3.7442 -0.9014 -0.9014 1.5185 1.5185 1.5816 1.5816 3.2055 3.2055 3.3545 3.3545 3.4477 3.4477 3.7665 3.7665 3.8307 3.8307 4.1789 4.1789 4.7179 4.7179 4.8539 4.8539 5.1222 5.1222 7.7074 7.7074 10.7951 10.7951 10.8087 10.8087 11.9952 11.9952 k = 0.5000 0.5000 0.0680 ( 3988 PWs) bands (ev): -3.7621 -3.7621 -3.7344 -3.7344 -0.9404 -0.9404 1.5200 1.5200 1.5844 1.5844 3.1995 3.1995 3.3706 3.3706 3.4960 3.4960 3.7410 3.7410 3.8317 3.8317 4.1826 4.1826 4.7068 4.7068 4.8492 4.8492 5.1100 5.1100 7.7822 7.7822 10.8352 10.8352 10.8470 10.8470 11.8727 11.8727 k = 0.5000 0.5000 0.0816 ( 3988 PWs) bands (ev): -3.7593 -3.7593 -3.7226 -3.7226 -0.9862 -0.9862 1.5218 1.5218 1.5877 1.5877 3.1910 3.1910 3.3804 3.3804 3.5612 3.5612 3.7135 3.7135 3.8331 3.8331 4.1878 4.1878 4.6945 4.6945 4.8418 4.8418 5.0970 5.0970 7.8714 7.8714 10.8838 10.8838 10.8929 10.8929 11.7273 11.7273 k = 0.5000 0.5000 0.0952 ( 3988 PWs) bands (ev): -3.7561 -3.7561 -3.7087 -3.7087 -1.0378 -1.0378 1.5239 1.5239 1.5916 1.5916 3.1793 3.1793 3.3877 3.3877 3.6371 3.6371 3.6856 3.6856 3.8352 3.8352 4.1951 4.1951 4.6823 4.6823 4.8310 4.8310 5.0841 5.0841 7.9736 7.9736 10.9404 10.9404 10.9453 10.9453 11.5629 11.5629 k = 0.5000 0.5000 0.1088 ( 3996 PWs) bands (ev): -3.7525 -3.7525 -3.6929 -3.6929 -1.0942 -1.0942 1.5262 1.5262 1.5959 1.5959 3.1639 3.1639 3.3940 3.3940 3.6593 3.6593 3.7179 3.7179 3.8387 3.8387 4.2052 4.2052 4.6719 4.6719 4.8163 4.8163 5.0723 5.0723 8.0877 8.0877 11.0012 11.0012 11.0046 11.0046 11.3858 11.3858 k = 0.5000 0.5000 0.1224 ( 3996 PWs) bands (ev): -3.7485 -3.7485 -3.6752 -3.6752 -1.1546 -1.1546 1.5286 1.5286 1.6006 1.6006 3.1442 3.1442 3.4001 3.4001 3.6361 3.6361 3.7930 3.7930 3.8490 3.8490 4.2192 4.2192 4.6663 4.6663 4.7973 4.7973 5.0621 5.0621 8.2127 8.2127 11.0396 11.0396 11.0761 11.0761 11.2198 11.2198 k = 0.5000 0.5000 0.1360 ( 3996 PWs) bands (ev): -3.7444 -3.7444 -3.6558 -3.6558 -1.2179 -1.2179 1.5313 1.5313 1.6056 1.6056 3.1199 3.1199 3.4064 3.4064 3.6172 3.6172 3.8278 3.8278 3.8943 3.8943 4.2378 4.2378 4.6704 4.6704 4.7741 4.7741 5.0538 5.0538 8.3473 8.3473 10.9339 10.9339 11.1544 11.1544 11.1937 11.1937 k = 0.5000 0.5000 0.1496 ( 3992 PWs) bands (ev): -3.7399 -3.7399 -3.6347 -3.6347 -1.2834 -1.2834 1.5341 1.5341 1.6109 1.6109 3.0913 3.0913 3.4129 3.4129 3.6031 3.6031 3.8355 3.8355 3.9545 3.9545 4.2594 4.2594 4.6919 4.6919 4.7471 4.7471 5.0474 5.0474 8.4906 8.4906 10.7319 10.7319 11.2390 11.2390 11.2617 11.2617 k = 0.5000 0.5000 0.1632 ( 3992 PWs) bands (ev): -3.7354 -3.7354 -3.6121 -3.6121 -1.3501 -1.3501 1.5369 1.5369 1.6164 1.6164 3.0590 3.0590 3.4197 3.4197 3.5942 3.5942 3.8400 3.8400 4.0021 4.0021 4.2781 4.2781 4.7170 4.7170 4.7400 4.7400 5.0426 5.0426 8.6414 8.6414 10.5126 10.5126 11.3294 11.3294 11.3462 11.3462 k = 0.5000 0.5000 0.1768 ( 3992 PWs) bands (ev): -3.7307 -3.7307 -3.5883 -3.5883 -1.4172 -1.4172 1.5398 1.5398 1.6220 1.6220 3.0239 3.0239 3.4269 3.4269 3.5900 3.5900 3.8441 3.8441 4.0351 4.0351 4.2870 4.2870 4.6844 4.6844 4.8202 4.8202 5.0391 5.0391 8.7987 8.7987 10.2859 10.2859 11.4250 11.4250 11.4387 11.4387 k = 0.5000 0.5000 0.1904 ( 3976 PWs) bands (ev): -3.7261 -3.7261 -3.5633 -3.5633 -1.4840 -1.4840 1.5427 1.5427 1.6277 1.6277 2.9872 2.9872 3.4343 3.4343 3.5902 3.5902 3.8486 3.8486 4.0571 4.0571 4.2839 4.2839 4.6501 4.6501 4.9304 4.9304 5.0367 5.0367 8.9616 8.9616 10.0547 10.0547 11.5252 11.5252 11.5370 11.5370 k = 0.5000 0.5000 0.2040 ( 3976 PWs) bands (ev): -3.7215 -3.7215 -3.5376 -3.5376 -1.5498 -1.5498 1.5456 1.5456 1.6332 1.6332 2.9498 2.9498 3.4420 3.4420 3.5938 3.5938 3.8535 3.8535 4.0718 4.0718 4.2709 4.2709 4.6149 4.6149 5.0350 5.0350 5.0642 5.0642 9.1289 9.1289 9.8206 9.8206 11.6294 11.6294 11.6400 11.6400 k = 0.5000 0.5000 0.2176 ( 3960 PWs) bands (ev): -3.7170 -3.7170 -3.5114 -3.5114 -1.6138 -1.6138 1.5484 1.5484 1.6387 1.6387 2.9130 2.9130 3.4498 3.4498 3.6005 3.6005 3.8591 3.8591 4.0819 4.0819 4.2512 4.2512 4.5793 4.5793 5.0339 5.0339 5.2153 5.2153 9.2995 9.2995 9.5849 9.5849 11.7366 11.7366 11.7469 11.7469 k = 0.5000 0.5000 0.2312 ( 3948 PWs) bands (ev): -3.7127 -3.7127 -3.4850 -3.4850 -1.6753 -1.6753 1.5510 1.5510 1.6439 1.6439 2.8775 2.8775 3.4576 3.4576 3.6093 3.6093 3.8656 3.8656 4.0891 4.0891 4.2272 4.2272 4.5440 4.5440 5.0332 5.0332 5.3794 5.3794 9.3485 9.3485 9.4719 9.4719 11.8462 11.8462 11.8566 11.8566 k = 0.5000 0.5000 0.2448 ( 3948 PWs) bands (ev): -3.7086 -3.7086 -3.4590 -3.4590 -1.7335 -1.7335 1.5535 1.5535 1.6489 1.6489 2.8440 2.8440 3.4652 3.4652 3.6199 3.6199 3.8731 3.8731 4.0943 4.0943 4.2009 4.2009 4.5096 4.5096 5.0328 5.0328 5.5533 5.5533 9.1122 9.1122 9.6447 9.6447 11.9570 11.9570 11.9685 11.9685 k = 0.5000 0.5000 0.2584 ( 3956 PWs) bands (ev): -3.7048 -3.7048 -3.4337 -3.4337 -1.7876 -1.7876 1.5557 1.5557 1.6535 1.6535 2.8132 2.8132 3.4726 3.4726 3.6314 3.6314 3.8816 3.8816 4.0980 4.0980 4.1734 4.1734 4.4769 4.4769 5.0325 5.0325 5.7350 5.7350 8.8770 8.8770 9.8157 9.8157 12.0679 12.0679 12.0812 12.0812 k = 0.5000 0.5000 0.2720 ( 3948 PWs) bands (ev): -3.7015 -3.7015 -3.4098 -3.4098 -1.8370 -1.8370 1.5578 1.5578 1.6576 1.6576 2.7857 2.7857 3.4795 3.4795 3.6434 3.6434 3.8914 3.8914 4.1007 4.1007 4.1456 4.1456 4.4464 4.4464 5.0324 5.0324 5.9228 5.9228 8.6437 8.6437 9.9824 9.9824 12.1775 12.1775 12.1937 12.1937 k = 0.5000 0.5000 0.2856 ( 3932 PWs) bands (ev): -3.6985 -3.6985 -3.3880 -3.3880 -1.8807 -1.8807 1.5595 1.5595 1.6612 1.6612 2.7617 2.7617 3.4858 3.4858 3.6552 3.6552 3.9026 3.9026 4.1018 4.1018 4.1190 4.1190 4.4188 4.4188 5.0323 5.0323 6.1151 6.1151 8.4134 8.4134 10.1413 10.1413 12.2842 12.2842 12.3046 12.3046 k = 0.5000 0.5000 0.2992 ( 3940 PWs) bands (ev): -3.6960 -3.6960 -3.3688 -3.3688 -1.9180 -1.9180 1.5610 1.5610 1.6643 1.6643 2.7417 2.7417 3.4913 3.4913 3.6661 3.6661 3.9151 3.9151 4.0887 4.0887 4.1068 4.1068 4.3949 4.3949 5.0323 5.0323 6.3099 6.3099 8.1878 8.1878 10.2875 10.2875 12.3860 12.3860 12.4120 12.4120 k = 0.5000 0.5000 0.3128 ( 3940 PWs) bands (ev): -3.6941 -3.6941 -3.3529 -3.3529 -1.9480 -1.9480 1.5622 1.5622 1.6667 1.6667 2.7258 2.7258 3.4957 3.4957 3.6755 3.6755 3.9289 3.9289 4.0641 4.0641 4.1070 4.1070 4.3753 4.3753 5.0323 5.0323 6.5040 6.5040 7.9699 7.9699 10.4149 10.4149 12.4803 12.4803 12.5140 12.5140 k = 0.5000 0.5000 0.3264 ( 3940 PWs) bands (ev): -3.6926 -3.6926 -3.3411 -3.3411 -1.9700 -1.9700 1.5631 1.5631 1.6684 1.6684 2.7144 2.7144 3.4990 3.4990 3.6828 3.6828 3.9437 3.9437 4.0410 4.0410 4.1076 4.1076 4.3607 4.3607 5.0323 5.0323 6.6903 6.6903 7.7666 7.7666 10.5155 10.5155 12.5636 12.5636 12.6081 12.6081 k = 0.5000 0.5000 0.3400 ( 3940 PWs) bands (ev): -3.6918 -3.6918 -3.3337 -3.3337 -1.9835 -1.9835 1.5636 1.5636 1.6695 1.6695 2.7075 2.7075 3.5010 3.5010 3.6874 3.6874 3.9577 3.9577 4.0218 4.0218 4.1080 4.1080 4.3517 4.3517 5.0323 5.0323 6.8486 6.8486 7.5981 7.5981 10.5808 10.5808 12.6284 12.6284 12.6905 12.6905 k = 0.5000 0.5000 0.3536 ( 3928 PWs) bands (ev): -3.6915 -3.6915 -3.3313 -3.3313 -1.9880 -1.9880 1.5638 1.5638 1.6699 1.6699 2.7052 2.7052 3.5018 3.5018 3.6890 3.6890 3.9649 3.9649 4.0129 4.0129 4.1081 4.1081 4.3487 4.3487 5.0323 5.0323 6.9207 6.9207 7.5227 7.5227 10.6035 10.6035 12.6560 12.6560 12.7387 12.7387 Writing output data file AgSbTe2.save init_run : 0.27s CPU 0.39s WALL ( 1 calls) electrons : 92.93s CPU 94.57s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 92.92s CPU 94.56s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.08s CPU 0.09s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.06s WALL ( 339 calls) cegterg : 84.68s CPU 85.88s WALL ( 426 calls) Called by sum_band: Called by *egterg: h_psi : 47.14s CPU 48.36s WALL ( 7135 calls) s_psi : 3.64s CPU 3.56s WALL ( 7135 calls) g_psi : 0.15s CPU 0.16s WALL ( 6370 calls) cdiaghg : 30.80s CPU 31.06s WALL ( 6709 calls) cegterg:over : 3.17s CPU 3.09s WALL ( 6370 calls) cegterg:upda : 2.65s CPU 2.74s WALL ( 6370 calls) cegterg:last : 1.40s CPU 1.36s WALL ( 1104 calls) cdiaghg:chol : 1.73s CPU 1.71s WALL ( 6709 calls) cdiaghg:inve : 0.92s CPU 0.92s WALL ( 6709 calls) cdiaghg:para : 1.70s CPU 1.76s WALL ( 13418 calls) Called by h_psi: h_psi:vloc : 39.41s CPU 40.48s WALL ( 7135 calls) h_psi:vnl : 7.57s CPU 7.75s WALL ( 7135 calls) add_vuspsi : 3.98s CPU 4.06s WALL ( 7135 calls) General routines calbec : 3.58s CPU 3.67s WALL ( 7135 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 37.01s CPU 38.06s WALL ( 537692 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.14s CPU 0.15s WALL ( 678 calls) Parallel routines fft_scatter : 15.37s CPU 15.84s WALL ( 537715 calls) PWSCF : 1m45.59s CPU 1m57.76s WALL This run was terminated on: 18:26:34 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=