Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:39: 5 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: ./CaH2.save/ file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 23 16 4 973 528 83 Max 24 17 6 984 545 95 Sum 859 583 169 35251 19353 3171 bravais-lattice index = 14 lattice parameter (alat) = 6.7482 a.u. unit-cell volume = 460.9423 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 274.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.748212 celldm(2)= 1.000000 celldm(3)= 1.732008 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.732008 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.577365 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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 H 1.00 1.00790 H( 1.00) Ca 10.00 40.07800 Ca( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8660039 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8660039 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8660039 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8660039 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8660039 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8660039 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8660039 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8660039 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8660039 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8660039 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8660039 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8660039 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 367 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027248 k( 2) = ( 0.0098039 0.0056603 -0.0000000), wk = 0.0027248 k( 3) = ( 0.0196078 0.0113206 -0.0000000), wk = 0.0027248 k( 4) = ( 0.0294118 0.0169809 -0.0000000), wk = 0.0027248 k( 5) = ( 0.0392157 0.0226412 -0.0000000), wk = 0.0027248 k( 6) = ( 0.0490196 0.0283015 -0.0000000), wk = 0.0027248 k( 7) = ( 0.0588235 0.0339618 -0.0000000), wk = 0.0027248 k( 8) = ( 0.0686275 0.0396221 -0.0000000), wk = 0.0027248 k( 9) = ( 0.0784314 0.0452824 -0.0000000), wk = 0.0027248 k( 10) = ( 0.0882353 0.0509427 -0.0000000), wk = 0.0027248 k( 11) = ( 0.0980392 0.0566030 -0.0000000), wk = 0.0027248 k( 12) = ( 0.1078431 0.0622633 -0.0000000), wk = 0.0027248 k( 13) = ( 0.1176471 0.0679236 -0.0000000), wk = 0.0027248 k( 14) = ( 0.1274510 0.0735839 -0.0000000), wk = 0.0027248 k( 15) = ( 0.1372549 0.0792442 -0.0000000), wk = 0.0027248 k( 16) = ( 0.1470588 0.0849044 -0.0000000), wk = 0.0027248 k( 17) = ( 0.1568627 0.0905648 -0.0000000), wk = 0.0027248 k( 18) = ( 0.1666667 0.0962250 -0.0000000), wk = 0.0027248 k( 19) = ( 0.1764706 0.1018853 -0.0000000), wk = 0.0027248 k( 20) = ( 0.1862745 0.1075456 -0.0000000), wk = 0.0027248 k( 21) = ( 0.1960784 0.1132059 -0.0000000), wk = 0.0027248 k( 22) = ( 0.2058823 0.1188662 -0.0000000), wk = 0.0027248 k( 23) = ( 0.2156863 0.1245265 -0.0000000), wk = 0.0027248 k( 24) = ( 0.2254902 0.1301868 -0.0000000), wk = 0.0027248 k( 25) = ( 0.2352941 0.1358471 -0.0000000), wk = 0.0027248 k( 26) = ( 0.2450980 0.1415074 -0.0000000), wk = 0.0027248 k( 27) = ( 0.2549020 0.1471677 -0.0000000), wk = 0.0027248 k( 28) = ( 0.2647059 0.1528280 -0.0000000), wk = 0.0027248 k( 29) = ( 0.2745098 0.1584883 -0.0000000), wk = 0.0027248 k( 30) = ( 0.2843137 0.1641486 -0.0000000), wk = 0.0027248 k( 31) = ( 0.2941177 0.1698089 -0.0000000), wk = 0.0027248 k( 32) = ( 0.3039216 0.1754692 -0.0000000), wk = 0.0027248 k( 33) = ( 0.3137255 0.1811295 -0.0000000), wk = 0.0027248 k( 34) = ( 0.3235294 0.1867898 -0.0000000), wk = 0.0027248 k( 35) = ( 0.3333333 0.1924501 -0.0000000), wk = 0.0027248 k( 36) = ( 0.3431373 0.1981104 -0.0000000), wk = 0.0027248 k( 37) = ( 0.3529412 0.2037707 -0.0000000), wk = 0.0027248 k( 38) = ( 0.3627451 0.2094310 -0.0000000), wk = 0.0027248 k( 39) = ( 0.3725490 0.2150913 -0.0000000), wk = 0.0027248 k( 40) = ( 0.3823529 0.2207516 -0.0000000), wk = 0.0027248 k( 41) = ( 0.3921569 0.2264119 -0.0000000), wk = 0.0027248 k( 42) = ( 0.4019608 0.2320722 -0.0000000), wk = 0.0027248 k( 43) = ( 0.4117647 0.2377325 -0.0000000), wk = 0.0027248 k( 44) = ( 0.4215686 0.2433928 -0.0000000), wk = 0.0027248 k( 45) = ( 0.4313726 0.2490531 -0.0000000), wk = 0.0027248 k( 46) = ( 0.4411765 0.2547134 -0.0000000), wk = 0.0027248 k( 47) = ( 0.4509804 0.2603736 -0.0000000), wk = 0.0027248 k( 48) = ( 0.4607843 0.2660339 -0.0000000), wk = 0.0027248 k( 49) = ( 0.4705882 0.2716942 -0.0000000), wk = 0.0027248 k( 50) = ( 0.4803922 0.2773545 -0.0000000), wk = 0.0027248 k( 51) = ( 0.4901961 0.2830148 -0.0000000), wk = 0.0027248 k( 52) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0027248 k( 53) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0027248 k( 54) = ( 0.4944444 0.2982976 -0.0000000), wk = 0.0027248 k( 55) = ( 0.4888889 0.3079201 -0.0000000), wk = 0.0027248 k( 56) = ( 0.4833333 0.3175426 -0.0000000), wk = 0.0027248 k( 57) = ( 0.4777778 0.3271651 -0.0000000), wk = 0.0027248 k( 58) = ( 0.4722222 0.3367877 -0.0000000), wk = 0.0027248 k( 59) = ( 0.4666667 0.3464102 -0.0000000), wk = 0.0027248 k( 60) = ( 0.4611111 0.3560327 -0.0000000), wk = 0.0027248 k( 61) = ( 0.4555556 0.3656552 -0.0000000), wk = 0.0027248 k( 62) = ( 0.4500000 0.3752777 -0.0000000), wk = 0.0027248 k( 63) = ( 0.4444444 0.3849002 -0.0000000), wk = 0.0027248 k( 64) = ( 0.4388889 0.3945227 -0.0000000), wk = 0.0027248 k( 65) = ( 0.4333333 0.4041452 -0.0000000), wk = 0.0027248 k( 66) = ( 0.4277778 0.4137677 -0.0000000), wk = 0.0027248 k( 67) = ( 0.4222222 0.4233902 -0.0000000), wk = 0.0027248 k( 68) = ( 0.4166667 0.4330127 -0.0000000), wk = 0.0027248 k( 69) = ( 0.4111111 0.4426352 -0.0000000), wk = 0.0027248 k( 70) = ( 0.4055556 0.4522577 -0.0000000), wk = 0.0027248 k( 71) = ( 0.4000000 0.4618802 -0.0000000), wk = 0.0027248 k( 72) = ( 0.3944444 0.4715027 -0.0000000), wk = 0.0027248 k( 73) = ( 0.3888889 0.4811252 -0.0000000), wk = 0.0027248 k( 74) = ( 0.3833333 0.4907477 -0.0000000), wk = 0.0027248 k( 75) = ( 0.3777778 0.5003702 -0.0000000), wk = 0.0027248 k( 76) = ( 0.3722222 0.5099927 -0.0000000), wk = 0.0027248 k( 77) = ( 0.3666667 0.5196152 -0.0000000), wk = 0.0027248 k( 78) = ( 0.3611111 0.5292377 -0.0000000), wk = 0.0027248 k( 79) = ( 0.3555556 0.5388603 -0.0000000), wk = 0.0027248 k( 80) = ( 0.3500000 0.5484828 -0.0000000), wk = 0.0027248 k( 81) = ( 0.3444444 0.5581053 -0.0000000), wk = 0.0027248 k( 82) = ( 0.3388889 0.5677278 -0.0000000), wk = 0.0027248 k( 83) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0027248 k( 84) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0027248 k( 85) = ( 0.3276836 0.5675647 -0.0000000), wk = 0.0027248 k( 86) = ( 0.3220339 0.5577791 -0.0000000), wk = 0.0027248 k( 87) = ( 0.3163842 0.5479935 -0.0000000), wk = 0.0027248 k( 88) = ( 0.3107345 0.5382079 -0.0000000), wk = 0.0027248 k( 89) = ( 0.3050848 0.5284223 -0.0000000), wk = 0.0027248 k( 90) = ( 0.2994350 0.5186367 -0.0000000), wk = 0.0027248 k( 91) = ( 0.2937853 0.5088511 -0.0000000), wk = 0.0027248 k( 92) = ( 0.2881356 0.4990655 -0.0000000), wk = 0.0027248 k( 93) = ( 0.2824859 0.4892799 -0.0000000), wk = 0.0027248 k( 94) = ( 0.2768362 0.4794943 -0.0000000), wk = 0.0027248 k( 95) = ( 0.2711864 0.4697087 -0.0000000), wk = 0.0027248 k( 96) = ( 0.2655367 0.4599231 -0.0000000), wk = 0.0027248 k( 97) = ( 0.2598870 0.4501375 -0.0000000), wk = 0.0027248 k( 98) = ( 0.2542373 0.4403519 -0.0000000), wk = 0.0027248 k( 99) = ( 0.2485876 0.4305663 -0.0000000), wk = 0.0027248 k( 100) = ( 0.2429379 0.4207807 -0.0000000), wk = 0.0027248 k( 101) = ( 0.2372881 0.4109951 -0.0000000), wk = 0.0027248 k( 102) = ( 0.2316384 0.4012095 -0.0000000), wk = 0.0027248 k( 103) = ( 0.2259887 0.3914239 -0.0000000), wk = 0.0027248 k( 104) = ( 0.2203390 0.3816383 -0.0000000), wk = 0.0027248 k( 105) = ( 0.2146893 0.3718527 -0.0000000), wk = 0.0027248 k( 106) = ( 0.2090395 0.3620671 -0.0000000), wk = 0.0027248 k( 107) = ( 0.2033898 0.3522815 -0.0000000), wk = 0.0027248 k( 108) = ( 0.1977401 0.3424959 -0.0000000), wk = 0.0027248 k( 109) = ( 0.1920904 0.3327103 -0.0000000), wk = 0.0027248 k( 110) = ( 0.1864407 0.3229247 -0.0000000), wk = 0.0027248 k( 111) = ( 0.1807910 0.3131391 -0.0000000), wk = 0.0027248 k( 112) = ( 0.1751412 0.3033535 -0.0000000), wk = 0.0027248 k( 113) = ( 0.1694915 0.2935679 -0.0000000), wk = 0.0027248 k( 114) = ( 0.1638418 0.2837823 -0.0000000), wk = 0.0027248 k( 115) = ( 0.1581921 0.2739967 -0.0000000), wk = 0.0027248 k( 116) = ( 0.1525424 0.2642111 -0.0000000), wk = 0.0027248 k( 117) = ( 0.1468927 0.2544256 -0.0000000), wk = 0.0027248 k( 118) = ( 0.1412429 0.2446399 -0.0000000), wk = 0.0027248 k( 119) = ( 0.1355932 0.2348543 -0.0000000), wk = 0.0027248 k( 120) = ( 0.1299435 0.2250687 -0.0000000), wk = 0.0027248 k( 121) = ( 0.1242938 0.2152832 -0.0000000), wk = 0.0027248 k( 122) = ( 0.1186441 0.2054976 -0.0000000), wk = 0.0027248 k( 123) = ( 0.1129943 0.1957120 -0.0000000), wk = 0.0027248 k( 124) = ( 0.1073446 0.1859264 -0.0000000), wk = 0.0027248 k( 125) = ( 0.1016949 0.1761408 -0.0000000), wk = 0.0027248 k( 126) = ( 0.0960452 0.1663552 -0.0000000), wk = 0.0027248 k( 127) = ( 0.0903955 0.1565696 -0.0000000), wk = 0.0027248 k( 128) = ( 0.0847458 0.1467840 -0.0000000), wk = 0.0027248 k( 129) = ( 0.0790961 0.1369984 -0.0000000), wk = 0.0027248 k( 130) = ( 0.0734463 0.1272128 -0.0000000), wk = 0.0027248 k( 131) = ( 0.0677966 0.1174272 -0.0000000), wk = 0.0027248 k( 132) = ( 0.0621469 0.1076416 -0.0000000), wk = 0.0027248 k( 133) = ( 0.0564972 0.0978560 -0.0000000), wk = 0.0027248 k( 134) = ( 0.0508475 0.0880704 -0.0000000), wk = 0.0027248 k( 135) = ( 0.0451977 0.0782848 -0.0000000), wk = 0.0027248 k( 136) = ( 0.0395480 0.0684992 -0.0000000), wk = 0.0027248 k( 137) = ( 0.0338983 0.0587136 -0.0000000), wk = 0.0027248 k( 138) = ( 0.0282486 0.0489280 -0.0000000), wk = 0.0027248 k( 139) = ( 0.0225989 0.0391424 -0.0000000), wk = 0.0027248 k( 140) = ( 0.0169491 0.0293568 -0.0000000), wk = 0.0027248 k( 141) = ( 0.0112994 0.0195712 -0.0000000), wk = 0.0027248 k( 142) = ( 0.0056497 0.0097856 -0.0000000), wk = 0.0027248 k( 143) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027248 k( 144) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027248 k( 145) = ( 0.0000000 0.0000000 0.0111032), wk = 0.0027248 k( 146) = ( 0.0000000 0.0000000 0.0222063), wk = 0.0027248 k( 147) = ( 0.0000000 0.0000000 0.0333095), wk = 0.0027248 k( 148) = ( 0.0000000 0.0000000 0.0444127), wk = 0.0027248 k( 149) = ( 0.0000000 0.0000000 0.0555158), wk = 0.0027248 k( 150) = ( 0.0000000 0.0000000 0.0666190), wk = 0.0027248 k( 151) = ( 0.0000000 0.0000000 0.0777222), wk = 0.0027248 k( 152) = ( 0.0000000 0.0000000 0.0888253), wk = 0.0027248 k( 153) = ( 0.0000000 0.0000000 0.0999285), wk = 0.0027248 k( 154) = ( 0.0000000 0.0000000 0.1110317), wk = 0.0027248 k( 155) = ( 0.0000000 0.0000000 0.1221348), wk = 0.0027248 k( 156) = ( 0.0000000 0.0000000 0.1332380), wk = 0.0027248 k( 157) = ( 0.0000000 0.0000000 0.1443411), wk = 0.0027248 k( 158) = ( 0.0000000 0.0000000 0.1554443), wk = 0.0027248 k( 159) = ( 0.0000000 0.0000000 0.1665475), wk = 0.0027248 k( 160) = ( 0.0000000 0.0000000 0.1776506), wk = 0.0027248 k( 161) = ( 0.0000000 0.0000000 0.1887538), wk = 0.0027248 k( 162) = ( 0.0000000 0.0000000 0.1998570), wk = 0.0027248 k( 163) = ( 0.0000000 0.0000000 0.2109601), wk = 0.0027248 k( 164) = ( 0.0000000 0.0000000 0.2220633), wk = 0.0027248 k( 165) = ( 0.0000000 0.0000000 0.2331665), wk = 0.0027248 k( 166) = ( 0.0000000 0.0000000 0.2442696), wk = 0.0027248 k( 167) = ( 0.0000000 0.0000000 0.2553728), wk = 0.0027248 k( 168) = ( 0.0000000 0.0000000 0.2664760), wk = 0.0027248 k( 169) = ( 0.0000000 0.0000000 0.2775791), wk = 0.0027248 k( 170) = ( 0.0000000 0.0000000 0.2886823), wk = 0.0027248 k( 171) = ( 0.0000000 0.0000000 0.2886823), wk = 0.0027248 k( 172) = ( 0.0098039 0.0056603 0.2886823), wk = 0.0027248 k( 173) = ( 0.0196078 0.0113206 0.2886823), wk = 0.0027248 k( 174) = ( 0.0294118 0.0169809 0.2886823), wk = 0.0027248 k( 175) = ( 0.0392157 0.0226412 0.2886823), wk = 0.0027248 k( 176) = ( 0.0490196 0.0283015 0.2886823), wk = 0.0027248 k( 177) = ( 0.0588235 0.0339618 0.2886823), wk = 0.0027248 k( 178) = ( 0.0686275 0.0396221 0.2886823), wk = 0.0027248 k( 179) = ( 0.0784314 0.0452824 0.2886823), wk = 0.0027248 k( 180) = ( 0.0882353 0.0509427 0.2886823), wk = 0.0027248 k( 181) = ( 0.0980392 0.0566030 0.2886823), wk = 0.0027248 k( 182) = ( 0.1078431 0.0622633 0.2886823), wk = 0.0027248 k( 183) = ( 0.1176471 0.0679236 0.2886823), wk = 0.0027248 k( 184) = ( 0.1274510 0.0735839 0.2886823), wk = 0.0027248 k( 185) = ( 0.1372549 0.0792442 0.2886823), wk = 0.0027248 k( 186) = ( 0.1470588 0.0849044 0.2886823), wk = 0.0027248 k( 187) = ( 0.1568627 0.0905648 0.2886823), wk = 0.0027248 k( 188) = ( 0.1666667 0.0962250 0.2886823), wk = 0.0027248 k( 189) = ( 0.1764706 0.1018853 0.2886823), wk = 0.0027248 k( 190) = ( 0.1862745 0.1075456 0.2886823), wk = 0.0027248 k( 191) = ( 0.1960784 0.1132059 0.2886823), wk = 0.0027248 k( 192) = ( 0.2058823 0.1188662 0.2886823), wk = 0.0027248 k( 193) = ( 0.2156863 0.1245265 0.2886823), wk = 0.0027248 k( 194) = ( 0.2254902 0.1301868 0.2886823), wk = 0.0027248 k( 195) = ( 0.2352941 0.1358471 0.2886823), wk = 0.0027248 k( 196) = ( 0.2450980 0.1415074 0.2886823), wk = 0.0027248 k( 197) = ( 0.2549020 0.1471677 0.2886823), wk = 0.0027248 k( 198) = ( 0.2647059 0.1528280 0.2886823), wk = 0.0027248 k( 199) = ( 0.2745098 0.1584883 0.2886823), wk = 0.0027248 k( 200) = ( 0.2843137 0.1641486 0.2886823), wk = 0.0027248 k( 201) = ( 0.2941177 0.1698089 0.2886823), wk = 0.0027248 k( 202) = ( 0.3039216 0.1754692 0.2886823), wk = 0.0027248 k( 203) = ( 0.3137255 0.1811295 0.2886823), wk = 0.0027248 k( 204) = ( 0.3235294 0.1867898 0.2886823), wk = 0.0027248 k( 205) = ( 0.3333333 0.1924501 0.2886823), wk = 0.0027248 k( 206) = ( 0.3431373 0.1981104 0.2886823), wk = 0.0027248 k( 207) = ( 0.3529412 0.2037707 0.2886823), wk = 0.0027248 k( 208) = ( 0.3627451 0.2094310 0.2886823), wk = 0.0027248 k( 209) = ( 0.3725490 0.2150913 0.2886823), wk = 0.0027248 k( 210) = ( 0.3823529 0.2207516 0.2886823), wk = 0.0027248 k( 211) = ( 0.3921569 0.2264119 0.2886823), wk = 0.0027248 k( 212) = ( 0.4019608 0.2320722 0.2886823), wk = 0.0027248 k( 213) = ( 0.4117647 0.2377325 0.2886823), wk = 0.0027248 k( 214) = ( 0.4215686 0.2433928 0.2886823), wk = 0.0027248 k( 215) = ( 0.4313726 0.2490531 0.2886823), wk = 0.0027248 k( 216) = ( 0.4411765 0.2547134 0.2886823), wk = 0.0027248 k( 217) = ( 0.4509804 0.2603736 0.2886823), wk = 0.0027248 k( 218) = ( 0.4607843 0.2660339 0.2886823), wk = 0.0027248 k( 219) = ( 0.4705882 0.2716942 0.2886823), wk = 0.0027248 k( 220) = ( 0.4803922 0.2773545 0.2886823), wk = 0.0027248 k( 221) = ( 0.4901961 0.2830148 0.2886823), wk = 0.0027248 k( 222) = ( 0.5000000 0.2886751 0.2886823), wk = 0.0027248 k( 223) = ( 0.5000000 0.2886751 0.2886823), wk = 0.0027248 k( 224) = ( 0.4944444 0.2982976 0.2886823), wk = 0.0027248 k( 225) = ( 0.4888889 0.3079201 0.2886823), wk = 0.0027248 k( 226) = ( 0.4833333 0.3175426 0.2886823), wk = 0.0027248 k( 227) = ( 0.4777778 0.3271651 0.2886823), wk = 0.0027248 k( 228) = ( 0.4722222 0.3367877 0.2886823), wk = 0.0027248 k( 229) = ( 0.4666667 0.3464102 0.2886823), wk = 0.0027248 k( 230) = ( 0.4611111 0.3560327 0.2886823), wk = 0.0027248 k( 231) = ( 0.4555556 0.3656552 0.2886823), wk = 0.0027248 k( 232) = ( 0.4500000 0.3752777 0.2886823), wk = 0.0027248 k( 233) = ( 0.4444444 0.3849002 0.2886823), wk = 0.0027248 k( 234) = ( 0.4388889 0.3945227 0.2886823), wk = 0.0027248 k( 235) = ( 0.4333333 0.4041452 0.2886823), wk = 0.0027248 k( 236) = ( 0.4277778 0.4137677 0.2886823), wk = 0.0027248 k( 237) = ( 0.4222222 0.4233902 0.2886823), wk = 0.0027248 k( 238) = ( 0.4166667 0.4330127 0.2886823), wk = 0.0027248 k( 239) = ( 0.4111111 0.4426352 0.2886823), wk = 0.0027248 k( 240) = ( 0.4055556 0.4522577 0.2886823), wk = 0.0027248 k( 241) = ( 0.4000000 0.4618802 0.2886823), wk = 0.0027248 k( 242) = ( 0.3944444 0.4715027 0.2886823), wk = 0.0027248 k( 243) = ( 0.3888889 0.4811252 0.2886823), wk = 0.0027248 k( 244) = ( 0.3833333 0.4907477 0.2886823), wk = 0.0027248 k( 245) = ( 0.3777778 0.5003702 0.2886823), wk = 0.0027248 k( 246) = ( 0.3722222 0.5099927 0.2886823), wk = 0.0027248 k( 247) = ( 0.3666667 0.5196152 0.2886823), wk = 0.0027248 k( 248) = ( 0.3611111 0.5292377 0.2886823), wk = 0.0027248 k( 249) = ( 0.3555556 0.5388603 0.2886823), wk = 0.0027248 k( 250) = ( 0.3500000 0.5484828 0.2886823), wk = 0.0027248 k( 251) = ( 0.3444444 0.5581053 0.2886823), wk = 0.0027248 k( 252) = ( 0.3388889 0.5677278 0.2886823), wk = 0.0027248 k( 253) = ( 0.3333333 0.5773503 0.2886823), wk = 0.0027248 k( 254) = ( 0.3333333 0.5773503 0.2886823), wk = 0.0027248 k( 255) = ( 0.3276836 0.5675647 0.2886823), wk = 0.0027248 k( 256) = ( 0.3220339 0.5577791 0.2886823), wk = 0.0027248 k( 257) = ( 0.3163842 0.5479935 0.2886823), wk = 0.0027248 k( 258) = ( 0.3107345 0.5382079 0.2886823), wk = 0.0027248 k( 259) = ( 0.3050848 0.5284223 0.2886823), wk = 0.0027248 k( 260) = ( 0.2994350 0.5186367 0.2886823), wk = 0.0027248 k( 261) = ( 0.2937853 0.5088511 0.2886823), wk = 0.0027248 k( 262) = ( 0.2881356 0.4990655 0.2886823), wk = 0.0027248 k( 263) = ( 0.2824859 0.4892799 0.2886823), wk = 0.0027248 k( 264) = ( 0.2768362 0.4794943 0.2886823), wk = 0.0027248 k( 265) = ( 0.2711864 0.4697087 0.2886823), wk = 0.0027248 k( 266) = ( 0.2655367 0.4599231 0.2886823), wk = 0.0027248 k( 267) = ( 0.2598870 0.4501375 0.2886823), wk = 0.0027248 k( 268) = ( 0.2542373 0.4403519 0.2886823), wk = 0.0027248 k( 269) = ( 0.2485876 0.4305663 0.2886823), wk = 0.0027248 k( 270) = ( 0.2429379 0.4207807 0.2886823), wk = 0.0027248 k( 271) = ( 0.2372881 0.4109951 0.2886823), wk = 0.0027248 k( 272) = ( 0.2316384 0.4012095 0.2886823), wk = 0.0027248 k( 273) = ( 0.2259887 0.3914239 0.2886823), wk = 0.0027248 k( 274) = ( 0.2203390 0.3816383 0.2886823), wk = 0.0027248 k( 275) = ( 0.2146893 0.3718527 0.2886823), wk = 0.0027248 k( 276) = ( 0.2090395 0.3620671 0.2886823), wk = 0.0027248 k( 277) = ( 0.2033898 0.3522815 0.2886823), wk = 0.0027248 k( 278) = ( 0.1977401 0.3424959 0.2886823), wk = 0.0027248 k( 279) = ( 0.1920904 0.3327103 0.2886823), wk = 0.0027248 k( 280) = ( 0.1864407 0.3229247 0.2886823), wk = 0.0027248 k( 281) = ( 0.1807910 0.3131391 0.2886823), wk = 0.0027248 k( 282) = ( 0.1751412 0.3033535 0.2886823), wk = 0.0027248 k( 283) = ( 0.1694915 0.2935679 0.2886823), wk = 0.0027248 k( 284) = ( 0.1638418 0.2837823 0.2886823), wk = 0.0027248 k( 285) = ( 0.1581921 0.2739967 0.2886823), wk = 0.0027248 k( 286) = ( 0.1525424 0.2642111 0.2886823), wk = 0.0027248 k( 287) = ( 0.1468927 0.2544256 0.2886823), wk = 0.0027248 k( 288) = ( 0.1412429 0.2446399 0.2886823), wk = 0.0027248 k( 289) = ( 0.1355932 0.2348543 0.2886823), wk = 0.0027248 k( 290) = ( 0.1299435 0.2250687 0.2886823), wk = 0.0027248 k( 291) = ( 0.1242938 0.2152832 0.2886823), wk = 0.0027248 k( 292) = ( 0.1186441 0.2054976 0.2886823), wk = 0.0027248 k( 293) = ( 0.1129943 0.1957120 0.2886823), wk = 0.0027248 k( 294) = ( 0.1073446 0.1859264 0.2886823), wk = 0.0027248 k( 295) = ( 0.1016949 0.1761408 0.2886823), wk = 0.0027248 k( 296) = ( 0.0960452 0.1663552 0.2886823), wk = 0.0027248 k( 297) = ( 0.0903955 0.1565696 0.2886823), wk = 0.0027248 k( 298) = ( 0.0847458 0.1467840 0.2886823), wk = 0.0027248 k( 299) = ( 0.0790961 0.1369984 0.2886823), wk = 0.0027248 k( 300) = ( 0.0734463 0.1272128 0.2886823), wk = 0.0027248 k( 301) = ( 0.0677966 0.1174272 0.2886823), wk = 0.0027248 k( 302) = ( 0.0621469 0.1076416 0.2886823), wk = 0.0027248 k( 303) = ( 0.0564972 0.0978560 0.2886823), wk = 0.0027248 k( 304) = ( 0.0508475 0.0880704 0.2886823), wk = 0.0027248 k( 305) = ( 0.0451977 0.0782848 0.2886823), wk = 0.0027248 k( 306) = ( 0.0395480 0.0684992 0.2886823), wk = 0.0027248 k( 307) = ( 0.0338983 0.0587136 0.2886823), wk = 0.0027248 k( 308) = ( 0.0282486 0.0489280 0.2886823), wk = 0.0027248 k( 309) = ( 0.0225989 0.0391424 0.2886823), wk = 0.0027248 k( 310) = ( 0.0169491 0.0293568 0.2886823), wk = 0.0027248 k( 311) = ( 0.0112994 0.0195712 0.2886823), wk = 0.0027248 k( 312) = ( 0.0056497 0.0097856 0.2886823), wk = 0.0027248 k( 313) = ( 0.0000000 0.0000000 0.2886823), wk = 0.0027248 k( 314) = ( 0.5000000 0.2886751 0.2886823), wk = 0.0027248 k( 315) = ( 0.5000000 0.2886751 0.2775791), wk = 0.0027248 k( 316) = ( 0.5000000 0.2886751 0.2664760), wk = 0.0027248 k( 317) = ( 0.5000000 0.2886751 0.2553728), wk = 0.0027248 k( 318) = ( 0.5000000 0.2886751 0.2442696), wk = 0.0027248 k( 319) = ( 0.5000000 0.2886751 0.2331665), wk = 0.0027248 k( 320) = ( 0.5000000 0.2886751 0.2220633), wk = 0.0027248 k( 321) = ( 0.5000000 0.2886751 0.2109601), wk = 0.0027248 k( 322) = ( 0.5000000 0.2886751 0.1998570), wk = 0.0027248 k( 323) = ( 0.5000000 0.2886751 0.1887538), wk = 0.0027248 k( 324) = ( 0.5000000 0.2886751 0.1776506), wk = 0.0027248 k( 325) = ( 0.5000000 0.2886751 0.1665475), wk = 0.0027248 k( 326) = ( 0.5000000 0.2886751 0.1554443), wk = 0.0027248 k( 327) = ( 0.5000000 0.2886751 0.1443411), wk = 0.0027248 k( 328) = ( 0.5000000 0.2886751 0.1332380), wk = 0.0027248 k( 329) = ( 0.5000000 0.2886751 0.1221348), wk = 0.0027248 k( 330) = ( 0.5000000 0.2886751 0.1110317), wk = 0.0027248 k( 331) = ( 0.5000000 0.2886751 0.0999285), wk = 0.0027248 k( 332) = ( 0.5000000 0.2886751 0.0888253), wk = 0.0027248 k( 333) = ( 0.5000000 0.2886751 0.0777222), wk = 0.0027248 k( 334) = ( 0.5000000 0.2886751 0.0666190), wk = 0.0027248 k( 335) = ( 0.5000000 0.2886751 0.0555158), wk = 0.0027248 k( 336) = ( 0.5000000 0.2886751 0.0444127), wk = 0.0027248 k( 337) = ( 0.5000000 0.2886751 0.0333095), wk = 0.0027248 k( 338) = ( 0.5000000 0.2886751 0.0222063), wk = 0.0027248 k( 339) = ( 0.5000000 0.2886751 0.0111032), wk = 0.0027248 k( 340) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0027248 k( 341) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0027248 k( 342) = ( 0.3333333 0.5773503 0.0111032), wk = 0.0027248 k( 343) = ( 0.3333333 0.5773503 0.0222063), wk = 0.0027248 k( 344) = ( 0.3333333 0.5773503 0.0333095), wk = 0.0027248 k( 345) = ( 0.3333333 0.5773503 0.0444127), wk = 0.0027248 k( 346) = ( 0.3333333 0.5773503 0.0555158), wk = 0.0027248 k( 347) = ( 0.3333333 0.5773503 0.0666190), wk = 0.0027248 k( 348) = ( 0.3333333 0.5773503 0.0777222), wk = 0.0027248 k( 349) = ( 0.3333333 0.5773503 0.0888253), wk = 0.0027248 k( 350) = ( 0.3333333 0.5773503 0.0999285), wk = 0.0027248 k( 351) = ( 0.3333333 0.5773503 0.1110317), wk = 0.0027248 k( 352) = ( 0.3333333 0.5773503 0.1221348), wk = 0.0027248 k( 353) = ( 0.3333333 0.5773503 0.1332380), wk = 0.0027248 k( 354) = ( 0.3333333 0.5773503 0.1443411), wk = 0.0027248 k( 355) = ( 0.3333333 0.5773503 0.1554443), wk = 0.0027248 k( 356) = ( 0.3333333 0.5773503 0.1665475), wk = 0.0027248 k( 357) = ( 0.3333333 0.5773503 0.1776506), wk = 0.0027248 k( 358) = ( 0.3333333 0.5773503 0.1887538), wk = 0.0027248 k( 359) = ( 0.3333333 0.5773503 0.1998570), wk = 0.0027248 k( 360) = ( 0.3333333 0.5773503 0.2109601), wk = 0.0027248 k( 361) = ( 0.3333333 0.5773503 0.2220633), wk = 0.0027248 k( 362) = ( 0.3333333 0.5773503 0.2331665), wk = 0.0027248 k( 363) = ( 0.3333333 0.5773503 0.2442696), wk = 0.0027248 k( 364) = ( 0.3333333 0.5773503 0.2553728), wk = 0.0027248 k( 365) = ( 0.3333333 0.5773503 0.2664760), wk = 0.0027248 k( 366) = ( 0.3333333 0.5773503 0.2775791), wk = 0.0027248 k( 367) = ( 0.3333333 0.5773503 0.2886823), wk = 0.0027248 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027248 k( 2) = ( 0.0098039 0.0000000 0.0000000), wk = 0.0027248 k( 3) = ( 0.0196078 0.0000000 0.0000000), wk = 0.0027248 k( 4) = ( 0.0294118 0.0000000 -0.0000000), wk = 0.0027248 k( 5) = ( 0.0392157 0.0000000 -0.0000000), wk = 0.0027248 k( 6) = ( 0.0490196 0.0000000 -0.0000000), wk = 0.0027248 k( 7) = ( 0.0588235 0.0000000 -0.0000000), wk = 0.0027248 k( 8) = ( 0.0686275 0.0000000 -0.0000000), wk = 0.0027248 k( 9) = ( 0.0784314 0.0000000 0.0000000), wk = 0.0027248 k( 10) = ( 0.0882353 0.0000000 0.0000000), wk = 0.0027248 k( 11) = ( 0.0980392 0.0000000 -0.0000000), wk = 0.0027248 k( 12) = ( 0.1078431 0.0000000 -0.0000000), wk = 0.0027248 k( 13) = ( 0.1176471 0.0000000 -0.0000000), wk = 0.0027248 k( 14) = ( 0.1274510 0.0000000 -0.0000000), wk = 0.0027248 k( 15) = ( 0.1372549 0.0000000 -0.0000000), wk = 0.0027248 k( 16) = ( 0.1470588 0.0000000 -0.0000000), wk = 0.0027248 k( 17) = ( 0.1568627 0.0000000 -0.0000000), wk = 0.0027248 k( 18) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0027248 k( 19) = ( 0.1764706 0.0000000 -0.0000000), wk = 0.0027248 k( 20) = ( 0.1862745 0.0000000 -0.0000000), wk = 0.0027248 k( 21) = ( 0.1960784 0.0000000 -0.0000000), wk = 0.0027248 k( 22) = ( 0.2058823 0.0000000 0.0000000), wk = 0.0027248 k( 23) = ( 0.2156863 0.0000000 0.0000000), wk = 0.0027248 k( 24) = ( 0.2254902 0.0000000 -0.0000000), wk = 0.0027248 k( 25) = ( 0.2352941 0.0000000 -0.0000000), wk = 0.0027248 k( 26) = ( 0.2450980 0.0000000 -0.0000000), wk = 0.0027248 k( 27) = ( 0.2549020 0.0000000 -0.0000000), wk = 0.0027248 k( 28) = ( 0.2647059 0.0000000 0.0000000), wk = 0.0027248 k( 29) = ( 0.2745098 0.0000000 -0.0000000), wk = 0.0027248 k( 30) = ( 0.2843137 0.0000000 -0.0000000), wk = 0.0027248 k( 31) = ( 0.2941177 0.0000000 0.0000000), wk = 0.0027248 k( 32) = ( 0.3039216 0.0000000 -0.0000000), wk = 0.0027248 k( 33) = ( 0.3137255 0.0000000 -0.0000000), wk = 0.0027248 k( 34) = ( 0.3235294 0.0000000 -0.0000000), wk = 0.0027248 k( 35) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0027248 k( 36) = ( 0.3431373 0.0000000 -0.0000000), wk = 0.0027248 k( 37) = ( 0.3529412 0.0000000 -0.0000000), wk = 0.0027248 k( 38) = ( 0.3627451 0.0000000 0.0000000), wk = 0.0027248 k( 39) = ( 0.3725490 0.0000000 -0.0000000), wk = 0.0027248 k( 40) = ( 0.3823529 0.0000000 -0.0000000), wk = 0.0027248 k( 41) = ( 0.3921569 0.0000000 -0.0000000), wk = 0.0027248 k( 42) = ( 0.4019608 0.0000000 -0.0000000), wk = 0.0027248 k( 43) = ( 0.4117647 0.0000000 0.0000000), wk = 0.0027248 k( 44) = ( 0.4215686 0.0000000 -0.0000000), wk = 0.0027248 k( 45) = ( 0.4313726 0.0000000 0.0000000), wk = 0.0027248 k( 46) = ( 0.4411765 0.0000000 -0.0000000), wk = 0.0027248 k( 47) = ( 0.4509804 0.0000000 0.0000000), wk = 0.0027248 k( 48) = ( 0.4607843 0.0000000 -0.0000000), wk = 0.0027248 k( 49) = ( 0.4705882 0.0000000 -0.0000000), wk = 0.0027248 k( 50) = ( 0.4803922 0.0000000 -0.0000000), wk = 0.0027248 k( 51) = ( 0.4901961 0.0000000 -0.0000000), wk = 0.0027248 k( 52) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0027248 k( 53) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0027248 k( 54) = ( 0.4944444 0.0111111 0.0000000), wk = 0.0027248 k( 55) = ( 0.4888889 0.0222222 0.0000000), wk = 0.0027248 k( 56) = ( 0.4833333 0.0333333 -0.0000000), wk = 0.0027248 k( 57) = ( 0.4777778 0.0444444 -0.0000000), wk = 0.0027248 k( 58) = ( 0.4722222 0.0555556 -0.0000000), wk = 0.0027248 k( 59) = ( 0.4666667 0.0666667 -0.0000000), wk = 0.0027248 k( 60) = ( 0.4611111 0.0777778 0.0000000), wk = 0.0027248 k( 61) = ( 0.4555556 0.0888889 -0.0000000), wk = 0.0027248 k( 62) = ( 0.4500000 0.1000000 -0.0000000), wk = 0.0027248 k( 63) = ( 0.4444444 0.1111111 -0.0000000), wk = 0.0027248 k( 64) = ( 0.4388889 0.1222222 -0.0000000), wk = 0.0027248 k( 65) = ( 0.4333333 0.1333333 0.0000000), wk = 0.0027248 k( 66) = ( 0.4277778 0.1444444 -0.0000000), wk = 0.0027248 k( 67) = ( 0.4222222 0.1555556 0.0000000), wk = 0.0027248 k( 68) = ( 0.4166667 0.1666667 0.0000000), wk = 0.0027248 k( 69) = ( 0.4111111 0.1777778 0.0000000), wk = 0.0027248 k( 70) = ( 0.4055556 0.1888889 0.0000000), wk = 0.0027248 k( 71) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0027248 k( 72) = ( 0.3944444 0.2111111 -0.0000000), wk = 0.0027248 k( 73) = ( 0.3888889 0.2222222 -0.0000000), wk = 0.0027248 k( 74) = ( 0.3833333 0.2333333 -0.0000000), wk = 0.0027248 k( 75) = ( 0.3777778 0.2444444 0.0000000), wk = 0.0027248 k( 76) = ( 0.3722222 0.2555556 -0.0000000), wk = 0.0027248 k( 77) = ( 0.3666667 0.2666667 0.0000000), wk = 0.0027248 k( 78) = ( 0.3611111 0.2777778 -0.0000000), wk = 0.0027248 k( 79) = ( 0.3555556 0.2888889 -0.0000000), wk = 0.0027248 k( 80) = ( 0.3500000 0.3000000 0.0000000), wk = 0.0027248 k( 81) = ( 0.3444444 0.3111111 0.0000000), wk = 0.0027248 k( 82) = ( 0.3388889 0.3222222 0.0000000), wk = 0.0027248 k( 83) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0027248 k( 84) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0027248 k( 85) = ( 0.3276836 0.3276836 -0.0000000), wk = 0.0027248 k( 86) = ( 0.3220339 0.3220339 -0.0000000), wk = 0.0027248 k( 87) = ( 0.3163842 0.3163842 0.0000000), wk = 0.0027248 k( 88) = ( 0.3107345 0.3107345 0.0000000), wk = 0.0027248 k( 89) = ( 0.3050848 0.3050848 0.0000000), wk = 0.0027248 k( 90) = ( 0.2994350 0.2994350 -0.0000000), wk = 0.0027248 k( 91) = ( 0.2937853 0.2937853 0.0000000), wk = 0.0027248 k( 92) = ( 0.2881356 0.2881356 0.0000000), wk = 0.0027248 k( 93) = ( 0.2824859 0.2824859 0.0000000), wk = 0.0027248 k( 94) = ( 0.2768362 0.2768362 -0.0000000), wk = 0.0027248 k( 95) = ( 0.2711864 0.2711864 -0.0000000), wk = 0.0027248 k( 96) = ( 0.2655367 0.2655367 -0.0000000), wk = 0.0027248 k( 97) = ( 0.2598870 0.2598870 -0.0000000), wk = 0.0027248 k( 98) = ( 0.2542373 0.2542373 -0.0000000), wk = 0.0027248 k( 99) = ( 0.2485876 0.2485876 -0.0000000), wk = 0.0027248 k( 100) = ( 0.2429379 0.2429378 -0.0000000), wk = 0.0027248 k( 101) = ( 0.2372881 0.2372881 -0.0000000), wk = 0.0027248 k( 102) = ( 0.2316384 0.2316384 -0.0000000), wk = 0.0027248 k( 103) = ( 0.2259887 0.2259887 -0.0000000), wk = 0.0027248 k( 104) = ( 0.2203390 0.2203390 0.0000000), wk = 0.0027248 k( 105) = ( 0.2146893 0.2146893 -0.0000000), wk = 0.0027248 k( 106) = ( 0.2090395 0.2090396 -0.0000000), wk = 0.0027248 k( 107) = ( 0.2033898 0.2033898 -0.0000000), wk = 0.0027248 k( 108) = ( 0.1977401 0.1977401 -0.0000000), wk = 0.0027248 k( 109) = ( 0.1920904 0.1920904 0.0000000), wk = 0.0027248 k( 110) = ( 0.1864407 0.1864407 -0.0000000), wk = 0.0027248 k( 111) = ( 0.1807910 0.1807910 -0.0000000), wk = 0.0027248 k( 112) = ( 0.1751412 0.1751412 -0.0000000), wk = 0.0027248 k( 113) = ( 0.1694915 0.1694915 -0.0000000), wk = 0.0027248 k( 114) = ( 0.1638418 0.1638418 -0.0000000), wk = 0.0027248 k( 115) = ( 0.1581921 0.1581921 0.0000000), wk = 0.0027248 k( 116) = ( 0.1525424 0.1525424 -0.0000000), wk = 0.0027248 k( 117) = ( 0.1468927 0.1468927 -0.0000000), wk = 0.0027248 k( 118) = ( 0.1412429 0.1412429 0.0000000), wk = 0.0027248 k( 119) = ( 0.1355932 0.1355932 -0.0000000), wk = 0.0027248 k( 120) = ( 0.1299435 0.1299435 -0.0000000), wk = 0.0027248 k( 121) = ( 0.1242938 0.1242938 0.0000000), wk = 0.0027248 k( 122) = ( 0.1186441 0.1186441 -0.0000000), wk = 0.0027248 k( 123) = ( 0.1129943 0.1129944 -0.0000000), wk = 0.0027248 k( 124) = ( 0.1073446 0.1073446 -0.0000000), wk = 0.0027248 k( 125) = ( 0.1016949 0.1016949 0.0000000), wk = 0.0027248 k( 126) = ( 0.0960452 0.0960452 0.0000000), wk = 0.0027248 k( 127) = ( 0.0903955 0.0903955 -0.0000000), wk = 0.0027248 k( 128) = ( 0.0847458 0.0847458 -0.0000000), wk = 0.0027248 k( 129) = ( 0.0790961 0.0790961 0.0000000), wk = 0.0027248 k( 130) = ( 0.0734463 0.0734463 -0.0000000), wk = 0.0027248 k( 131) = ( 0.0677966 0.0677966 -0.0000000), wk = 0.0027248 k( 132) = ( 0.0621469 0.0621469 -0.0000000), wk = 0.0027248 k( 133) = ( 0.0564972 0.0564972 -0.0000000), wk = 0.0027248 k( 134) = ( 0.0508475 0.0508475 0.0000000), wk = 0.0027248 k( 135) = ( 0.0451977 0.0451977 -0.0000000), wk = 0.0027248 k( 136) = ( 0.0395480 0.0395480 -0.0000000), wk = 0.0027248 k( 137) = ( 0.0338983 0.0338983 -0.0000000), wk = 0.0027248 k( 138) = ( 0.0282486 0.0282486 -0.0000000), wk = 0.0027248 k( 139) = ( 0.0225989 0.0225989 -0.0000000), wk = 0.0027248 k( 140) = ( 0.0169491 0.0169491 -0.0000000), wk = 0.0027248 k( 141) = ( 0.0112994 0.0112994 -0.0000000), wk = 0.0027248 k( 142) = ( 0.0056497 0.0056497 -0.0000000), wk = 0.0027248 k( 143) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027248 k( 144) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027248 k( 145) = ( 0.0000000 0.0000000 0.0192308), wk = 0.0027248 k( 146) = ( 0.0000000 0.0000000 0.0384615), wk = 0.0027248 k( 147) = ( 0.0000000 0.0000000 0.0576923), wk = 0.0027248 k( 148) = ( 0.0000000 0.0000000 0.0769231), wk = 0.0027248 k( 149) = ( 0.0000000 0.0000000 0.0961538), wk = 0.0027248 k( 150) = ( 0.0000000 0.0000000 0.1153846), wk = 0.0027248 k( 151) = ( 0.0000000 0.0000000 0.1346154), wk = 0.0027248 k( 152) = ( 0.0000000 0.0000000 0.1538461), wk = 0.0027248 k( 153) = ( 0.0000000 0.0000000 0.1730769), wk = 0.0027248 k( 154) = ( 0.0000000 0.0000000 0.1923077), wk = 0.0027248 k( 155) = ( 0.0000000 0.0000000 0.2115385), wk = 0.0027248 k( 156) = ( 0.0000000 0.0000000 0.2307692), wk = 0.0027248 k( 157) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0027248 k( 158) = ( 0.0000000 0.0000000 0.2692308), wk = 0.0027248 k( 159) = ( 0.0000000 0.0000000 0.2884615), wk = 0.0027248 k( 160) = ( 0.0000000 0.0000000 0.3076923), wk = 0.0027248 k( 161) = ( 0.0000000 0.0000000 0.3269231), wk = 0.0027248 k( 162) = ( 0.0000000 0.0000000 0.3461538), wk = 0.0027248 k( 163) = ( 0.0000000 0.0000000 0.3653846), wk = 0.0027248 k( 164) = ( 0.0000000 0.0000000 0.3846154), wk = 0.0027248 k( 165) = ( 0.0000000 0.0000000 0.4038462), wk = 0.0027248 k( 166) = ( 0.0000000 0.0000000 0.4230769), wk = 0.0027248 k( 167) = ( 0.0000000 0.0000000 0.4423077), wk = 0.0027248 k( 168) = ( 0.0000000 0.0000000 0.4615385), wk = 0.0027248 k( 169) = ( 0.0000000 0.0000000 0.4807692), wk = 0.0027248 k( 170) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027248 k( 171) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027248 k( 172) = ( 0.0098039 0.0000000 0.5000000), wk = 0.0027248 k( 173) = ( 0.0196078 0.0000000 0.5000000), wk = 0.0027248 k( 174) = ( 0.0294118 0.0000000 0.5000000), wk = 0.0027248 k( 175) = ( 0.0392157 0.0000000 0.5000000), wk = 0.0027248 k( 176) = ( 0.0490196 0.0000000 0.5000000), wk = 0.0027248 k( 177) = ( 0.0588235 0.0000000 0.5000000), wk = 0.0027248 k( 178) = ( 0.0686275 0.0000000 0.5000000), wk = 0.0027248 k( 179) = ( 0.0784314 0.0000000 0.5000000), wk = 0.0027248 k( 180) = ( 0.0882353 0.0000000 0.5000000), wk = 0.0027248 k( 181) = ( 0.0980392 0.0000000 0.5000000), wk = 0.0027248 k( 182) = ( 0.1078431 0.0000000 0.5000000), wk = 0.0027248 k( 183) = ( 0.1176471 0.0000000 0.5000000), wk = 0.0027248 k( 184) = ( 0.1274510 0.0000000 0.5000000), wk = 0.0027248 k( 185) = ( 0.1372549 0.0000000 0.5000000), wk = 0.0027248 k( 186) = ( 0.1470588 0.0000000 0.5000000), wk = 0.0027248 k( 187) = ( 0.1568627 0.0000000 0.5000000), wk = 0.0027248 k( 188) = ( 0.1666667 0.0000000 0.5000000), wk = 0.0027248 k( 189) = ( 0.1764706 0.0000000 0.5000000), wk = 0.0027248 k( 190) = ( 0.1862745 0.0000000 0.5000000), wk = 0.0027248 k( 191) = ( 0.1960784 0.0000000 0.5000000), wk = 0.0027248 k( 192) = ( 0.2058823 0.0000000 0.5000000), wk = 0.0027248 k( 193) = ( 0.2156863 0.0000000 0.5000000), wk = 0.0027248 k( 194) = ( 0.2254902 0.0000000 0.5000000), wk = 0.0027248 k( 195) = ( 0.2352941 0.0000000 0.5000000), wk = 0.0027248 k( 196) = ( 0.2450980 0.0000000 0.5000000), wk = 0.0027248 k( 197) = ( 0.2549020 0.0000000 0.5000000), wk = 0.0027248 k( 198) = ( 0.2647059 0.0000000 0.5000000), wk = 0.0027248 k( 199) = ( 0.2745098 0.0000000 0.5000000), wk = 0.0027248 k( 200) = ( 0.2843137 0.0000000 0.5000000), wk = 0.0027248 k( 201) = ( 0.2941177 0.0000000 0.5000000), wk = 0.0027248 k( 202) = ( 0.3039216 0.0000000 0.5000000), wk = 0.0027248 k( 203) = ( 0.3137255 0.0000000 0.5000000), wk = 0.0027248 k( 204) = ( 0.3235294 0.0000000 0.5000000), wk = 0.0027248 k( 205) = ( 0.3333333 0.0000000 0.5000000), wk = 0.0027248 k( 206) = ( 0.3431373 0.0000000 0.5000000), wk = 0.0027248 k( 207) = ( 0.3529412 0.0000000 0.5000000), wk = 0.0027248 k( 208) = ( 0.3627451 0.0000000 0.5000000), wk = 0.0027248 k( 209) = ( 0.3725490 0.0000000 0.5000000), wk = 0.0027248 k( 210) = ( 0.3823529 0.0000000 0.5000000), wk = 0.0027248 k( 211) = ( 0.3921569 0.0000000 0.5000000), wk = 0.0027248 k( 212) = ( 0.4019608 0.0000000 0.5000000), wk = 0.0027248 k( 213) = ( 0.4117647 0.0000000 0.5000000), wk = 0.0027248 k( 214) = ( 0.4215686 0.0000000 0.5000000), wk = 0.0027248 k( 215) = ( 0.4313726 0.0000000 0.5000000), wk = 0.0027248 k( 216) = ( 0.4411765 0.0000000 0.5000000), wk = 0.0027248 k( 217) = ( 0.4509804 0.0000000 0.5000000), wk = 0.0027248 k( 218) = ( 0.4607843 0.0000000 0.5000000), wk = 0.0027248 k( 219) = ( 0.4705882 0.0000000 0.5000000), wk = 0.0027248 k( 220) = ( 0.4803922 0.0000000 0.5000000), wk = 0.0027248 k( 221) = ( 0.4901961 0.0000000 0.5000000), wk = 0.0027248 k( 222) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0027248 k( 223) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0027248 k( 224) = ( 0.4944444 0.0111111 0.5000000), wk = 0.0027248 k( 225) = ( 0.4888889 0.0222222 0.5000000), wk = 0.0027248 k( 226) = ( 0.4833333 0.0333333 0.5000000), wk = 0.0027248 k( 227) = ( 0.4777778 0.0444444 0.5000000), wk = 0.0027248 k( 228) = ( 0.4722222 0.0555556 0.5000000), wk = 0.0027248 k( 229) = ( 0.4666667 0.0666667 0.5000000), wk = 0.0027248 k( 230) = ( 0.4611111 0.0777778 0.5000000), wk = 0.0027248 k( 231) = ( 0.4555556 0.0888889 0.5000000), wk = 0.0027248 k( 232) = ( 0.4500000 0.1000000 0.5000000), wk = 0.0027248 k( 233) = ( 0.4444444 0.1111111 0.5000000), wk = 0.0027248 k( 234) = ( 0.4388889 0.1222222 0.5000000), wk = 0.0027248 k( 235) = ( 0.4333333 0.1333333 0.5000000), wk = 0.0027248 k( 236) = ( 0.4277778 0.1444444 0.5000000), wk = 0.0027248 k( 237) = ( 0.4222222 0.1555556 0.5000000), wk = 0.0027248 k( 238) = ( 0.4166667 0.1666667 0.5000000), wk = 0.0027248 k( 239) = ( 0.4111111 0.1777778 0.5000000), wk = 0.0027248 k( 240) = ( 0.4055556 0.1888889 0.5000000), wk = 0.0027248 k( 241) = ( 0.4000000 0.2000000 0.5000000), wk = 0.0027248 k( 242) = ( 0.3944444 0.2111111 0.5000000), wk = 0.0027248 k( 243) = ( 0.3888889 0.2222222 0.5000000), wk = 0.0027248 k( 244) = ( 0.3833333 0.2333333 0.5000000), wk = 0.0027248 k( 245) = ( 0.3777778 0.2444444 0.5000000), wk = 0.0027248 k( 246) = ( 0.3722222 0.2555556 0.5000000), wk = 0.0027248 k( 247) = ( 0.3666667 0.2666667 0.5000000), wk = 0.0027248 k( 248) = ( 0.3611111 0.2777778 0.5000000), wk = 0.0027248 k( 249) = ( 0.3555556 0.2888889 0.5000000), wk = 0.0027248 k( 250) = ( 0.3500000 0.3000000 0.5000000), wk = 0.0027248 k( 251) = ( 0.3444444 0.3111111 0.5000000), wk = 0.0027248 k( 252) = ( 0.3388889 0.3222222 0.5000000), wk = 0.0027248 k( 253) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0027248 k( 254) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0027248 k( 255) = ( 0.3276836 0.3276836 0.5000000), wk = 0.0027248 k( 256) = ( 0.3220339 0.3220339 0.5000000), wk = 0.0027248 k( 257) = ( 0.3163842 0.3163842 0.5000000), wk = 0.0027248 k( 258) = ( 0.3107345 0.3107345 0.5000000), wk = 0.0027248 k( 259) = ( 0.3050848 0.3050848 0.5000000), wk = 0.0027248 k( 260) = ( 0.2994350 0.2994350 0.5000000), wk = 0.0027248 k( 261) = ( 0.2937853 0.2937853 0.5000000), wk = 0.0027248 k( 262) = ( 0.2881356 0.2881356 0.5000000), wk = 0.0027248 k( 263) = ( 0.2824859 0.2824859 0.5000000), wk = 0.0027248 k( 264) = ( 0.2768362 0.2768362 0.5000000), wk = 0.0027248 k( 265) = ( 0.2711864 0.2711864 0.5000000), wk = 0.0027248 k( 266) = ( 0.2655367 0.2655367 0.5000000), wk = 0.0027248 k( 267) = ( 0.2598870 0.2598870 0.5000000), wk = 0.0027248 k( 268) = ( 0.2542373 0.2542373 0.5000000), wk = 0.0027248 k( 269) = ( 0.2485876 0.2485876 0.5000000), wk = 0.0027248 k( 270) = ( 0.2429379 0.2429378 0.5000000), wk = 0.0027248 k( 271) = ( 0.2372881 0.2372881 0.5000000), wk = 0.0027248 k( 272) = ( 0.2316384 0.2316384 0.5000000), wk = 0.0027248 k( 273) = ( 0.2259887 0.2259887 0.5000000), wk = 0.0027248 k( 274) = ( 0.2203390 0.2203390 0.5000000), wk = 0.0027248 k( 275) = ( 0.2146893 0.2146893 0.5000000), wk = 0.0027248 k( 276) = ( 0.2090395 0.2090396 0.5000000), wk = 0.0027248 k( 277) = ( 0.2033898 0.2033898 0.5000000), wk = 0.0027248 k( 278) = ( 0.1977401 0.1977401 0.5000000), wk = 0.0027248 k( 279) = ( 0.1920904 0.1920904 0.5000000), wk = 0.0027248 k( 280) = ( 0.1864407 0.1864407 0.5000000), wk = 0.0027248 k( 281) = ( 0.1807910 0.1807910 0.5000000), wk = 0.0027248 k( 282) = ( 0.1751412 0.1751412 0.5000000), wk = 0.0027248 k( 283) = ( 0.1694915 0.1694915 0.5000000), wk = 0.0027248 k( 284) = ( 0.1638418 0.1638418 0.5000000), wk = 0.0027248 k( 285) = ( 0.1581921 0.1581921 0.5000000), wk = 0.0027248 k( 286) = ( 0.1525424 0.1525424 0.5000000), wk = 0.0027248 k( 287) = ( 0.1468927 0.1468927 0.5000000), wk = 0.0027248 k( 288) = ( 0.1412429 0.1412429 0.5000000), wk = 0.0027248 k( 289) = ( 0.1355932 0.1355932 0.5000000), wk = 0.0027248 k( 290) = ( 0.1299435 0.1299435 0.5000000), wk = 0.0027248 k( 291) = ( 0.1242938 0.1242938 0.5000000), wk = 0.0027248 k( 292) = ( 0.1186441 0.1186441 0.5000000), wk = 0.0027248 k( 293) = ( 0.1129943 0.1129944 0.5000000), wk = 0.0027248 k( 294) = ( 0.1073446 0.1073446 0.5000000), wk = 0.0027248 k( 295) = ( 0.1016949 0.1016949 0.5000000), wk = 0.0027248 k( 296) = ( 0.0960452 0.0960452 0.5000000), wk = 0.0027248 k( 297) = ( 0.0903955 0.0903955 0.5000000), wk = 0.0027248 k( 298) = ( 0.0847458 0.0847458 0.5000000), wk = 0.0027248 k( 299) = ( 0.0790961 0.0790961 0.5000000), wk = 0.0027248 k( 300) = ( 0.0734463 0.0734463 0.5000000), wk = 0.0027248 k( 301) = ( 0.0677966 0.0677966 0.5000000), wk = 0.0027248 k( 302) = ( 0.0621469 0.0621469 0.5000000), wk = 0.0027248 k( 303) = ( 0.0564972 0.0564972 0.5000000), wk = 0.0027248 k( 304) = ( 0.0508475 0.0508475 0.5000000), wk = 0.0027248 k( 305) = ( 0.0451977 0.0451977 0.5000000), wk = 0.0027248 k( 306) = ( 0.0395480 0.0395480 0.5000000), wk = 0.0027248 k( 307) = ( 0.0338983 0.0338983 0.5000000), wk = 0.0027248 k( 308) = ( 0.0282486 0.0282486 0.5000000), wk = 0.0027248 k( 309) = ( 0.0225989 0.0225989 0.5000000), wk = 0.0027248 k( 310) = ( 0.0169491 0.0169491 0.5000000), wk = 0.0027248 k( 311) = ( 0.0112994 0.0112994 0.5000000), wk = 0.0027248 k( 312) = ( 0.0056497 0.0056497 0.5000000), wk = 0.0027248 k( 313) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027248 k( 314) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0027248 k( 315) = ( 0.5000000 0.0000000 0.4807692), wk = 0.0027248 k( 316) = ( 0.5000000 0.0000000 0.4615385), wk = 0.0027248 k( 317) = ( 0.5000000 0.0000000 0.4423077), wk = 0.0027248 k( 318) = ( 0.5000000 0.0000000 0.4230769), wk = 0.0027248 k( 319) = ( 0.5000000 0.0000000 0.4038462), wk = 0.0027248 k( 320) = ( 0.5000000 0.0000000 0.3846154), wk = 0.0027248 k( 321) = ( 0.5000000 0.0000000 0.3653846), wk = 0.0027248 k( 322) = ( 0.5000000 0.0000000 0.3461538), wk = 0.0027248 k( 323) = ( 0.5000000 0.0000000 0.3269231), wk = 0.0027248 k( 324) = ( 0.5000000 0.0000000 0.3076923), wk = 0.0027248 k( 325) = ( 0.5000000 0.0000000 0.2884615), wk = 0.0027248 k( 326) = ( 0.5000000 0.0000000 0.2692308), wk = 0.0027248 k( 327) = ( 0.5000000 0.0000000 0.2500000), wk = 0.0027248 k( 328) = ( 0.5000000 0.0000000 0.2307692), wk = 0.0027248 k( 329) = ( 0.5000000 0.0000000 0.2115385), wk = 0.0027248 k( 330) = ( 0.5000000 0.0000000 0.1923077), wk = 0.0027248 k( 331) = ( 0.5000000 0.0000000 0.1730769), wk = 0.0027248 k( 332) = ( 0.5000000 0.0000000 0.1538461), wk = 0.0027248 k( 333) = ( 0.5000000 0.0000000 0.1346154), wk = 0.0027248 k( 334) = ( 0.5000000 0.0000000 0.1153846), wk = 0.0027248 k( 335) = ( 0.5000000 0.0000000 0.0961538), wk = 0.0027248 k( 336) = ( 0.5000000 0.0000000 0.0769231), wk = 0.0027248 k( 337) = ( 0.5000000 0.0000000 0.0576923), wk = 0.0027248 k( 338) = ( 0.5000000 0.0000000 0.0384615), wk = 0.0027248 k( 339) = ( 0.5000000 0.0000000 0.0192308), wk = 0.0027248 k( 340) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0027248 k( 341) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0027248 k( 342) = ( 0.3333333 0.3333333 0.0192308), wk = 0.0027248 k( 343) = ( 0.3333333 0.3333333 0.0384615), wk = 0.0027248 k( 344) = ( 0.3333333 0.3333333 0.0576923), wk = 0.0027248 k( 345) = ( 0.3333333 0.3333333 0.0769231), wk = 0.0027248 k( 346) = ( 0.3333333 0.3333333 0.0961538), wk = 0.0027248 k( 347) = ( 0.3333333 0.3333333 0.1153846), wk = 0.0027248 k( 348) = ( 0.3333333 0.3333333 0.1346154), wk = 0.0027248 k( 349) = ( 0.3333333 0.3333333 0.1538461), wk = 0.0027248 k( 350) = ( 0.3333333 0.3333333 0.1730769), wk = 0.0027248 k( 351) = ( 0.3333333 0.3333333 0.1923077), wk = 0.0027248 k( 352) = ( 0.3333333 0.3333333 0.2115385), wk = 0.0027248 k( 353) = ( 0.3333333 0.3333333 0.2307692), wk = 0.0027248 k( 354) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0027248 k( 355) = ( 0.3333333 0.3333333 0.2692308), wk = 0.0027248 k( 356) = ( 0.3333333 0.3333333 0.2884615), wk = 0.0027248 k( 357) = ( 0.3333333 0.3333333 0.3076923), wk = 0.0027248 k( 358) = ( 0.3333333 0.3333333 0.3269231), wk = 0.0027248 k( 359) = ( 0.3333333 0.3333333 0.3461538), wk = 0.0027248 k( 360) = ( 0.3333333 0.3333333 0.3653846), wk = 0.0027248 k( 361) = ( 0.3333333 0.3333333 0.3846154), wk = 0.0027248 k( 362) = ( 0.3333333 0.3333333 0.4038462), wk = 0.0027248 k( 363) = ( 0.3333333 0.3333333 0.4230769), wk = 0.0027248 k( 364) = ( 0.3333333 0.3333333 0.4423077), wk = 0.0027248 k( 365) = ( 0.3333333 0.3333333 0.4615385), wk = 0.0027248 k( 366) = ( 0.3333333 0.3333333 0.4807692), wk = 0.0027248 k( 367) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0027248 Dense grid: 35251 G-vectors FFT dimensions: ( 36, 36, 64) Smooth grid: 19353 G-vectors FFT dimensions: ( 30, 30, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 150, 32) NL pseudopotentials 0.09 Mb ( 75, 76) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 975) G-vector shells 0.00 Mb ( 479) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.29 Mb ( 150, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.07 Mb ( 76, 2, 32) Check: negative/imaginary core charge= -0.000004 0.000000 The potential is recalculated from file : ./CaH2.save/charge-density.dat Starting wfc are 40 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 4.8 secs Computing kpt #: 2 total cpu time spent up to now is 5.4 secs Computing kpt #: 3 total cpu time spent up to now is 5.7 secs Computing kpt #: 4 total cpu time spent up to now is 6.1 secs Computing kpt #: 5 total cpu time spent up to now is 6.6 secs Computing kpt #: 6 total cpu time spent up to now is 6.9 secs Computing kpt #: 7 total cpu time spent up to now is 7.3 secs Computing kpt #: 8 total cpu time spent up to now is 7.6 secs Computing kpt #: 9 total cpu time spent up to now is 8.0 secs Computing kpt #: 10 total cpu time spent up to now is 8.4 secs Computing kpt #: 11 total cpu time spent up to now is 8.8 secs Computing kpt #: 12 total cpu time spent up to now is 9.2 secs Computing kpt #: 13 total cpu time spent up to now is 9.7 secs Computing kpt #: 14 total cpu time spent up to now is 10.2 secs Computing kpt #: 15 total cpu time spent up to now is 10.8 secs Computing kpt #: 16 total cpu time spent up to now is 11.4 secs Computing kpt #: 17 total cpu time spent up to now is 11.8 secs Computing kpt #: 18 total cpu time spent up to now is 12.1 secs Computing kpt #: 19 total cpu time spent up to now is 12.5 secs Computing kpt #: 20 total cpu time spent up to now is 12.8 secs Computing kpt #: 21 total cpu time spent up to now is 13.2 secs Computing kpt #: 22 total cpu time spent up to now is 13.7 secs Computing kpt #: 23 total cpu time spent up to now is 14.3 secs Computing kpt #: 24 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 15.1 secs Computing kpt #: 25 total cpu time spent up to now is 15.7 secs Computing kpt #: 26 total cpu time spent up to now is 16.2 secs Computing kpt #: 27 total cpu time spent up to now is 16.7 secs Computing kpt #: 28 total cpu time spent up to now is 17.1 secs Computing kpt #: 29 total cpu time spent up to now is 17.5 secs Computing kpt #: 30 total cpu time spent up to now is 17.8 secs Computing kpt #: 31 total cpu time spent up to now is 18.2 secs Computing kpt #: 32 total cpu time spent up to now is 18.5 secs Computing kpt #: 33 total cpu time spent up to now is 18.9 secs Computing kpt #: 34 total cpu time spent up to now is 19.3 secs Computing kpt #: 35 total cpu time spent up to now is 19.5 secs Computing kpt #: 36 total cpu time spent up to now is 19.8 secs Computing kpt #: 37 total cpu time spent up to now is 20.1 secs Computing kpt #: 38 total cpu time spent up to now is 20.4 secs Computing kpt #: 39 total cpu time spent up to now is 20.8 secs Computing kpt #: 40 total cpu time spent up to now is 21.1 secs Computing kpt #: 41 total cpu time spent up to now is 21.3 secs Computing kpt #: 42 total cpu time spent up to now is 21.6 secs Computing kpt #: 43 total cpu time spent up to now is 21.9 secs Computing kpt #: 44 total cpu time spent up to now is 22.2 secs Computing kpt #: 45 total cpu time spent up to now is 22.5 secs Computing kpt #: 46 total cpu time spent up to now is 22.8 secs Computing kpt #: 47 total cpu time spent up to now is 23.1 secs Computing kpt #: 48 total cpu time spent up to now is 23.4 secs Computing kpt #: 49 total cpu time spent up to now is 23.6 secs Computing kpt #: 50 total cpu time spent up to now is 23.9 secs Computing kpt #: 51 total cpu time spent up to now is 24.2 secs Computing kpt #: 52 total cpu time spent up to now is 24.5 secs Computing kpt #: 53 total cpu time spent up to now is 24.8 secs Computing kpt #: 54 total cpu time spent up to now is 25.1 secs Computing kpt #: 55 total cpu time spent up to now is 25.4 secs Computing kpt #: 56 total cpu time spent up to now is 25.7 secs Computing kpt #: 57 total cpu time spent up to now is 26.0 secs Computing kpt #: 58 total cpu time spent up to now is 26.2 secs Computing kpt #: 59 total cpu time spent up to now is 26.5 secs Computing kpt #: 60 total cpu time spent up to now is 26.8 secs Computing kpt #: 61 total cpu time spent up to now is 27.1 secs Computing kpt #: 62 total cpu time spent up to now is 27.4 secs Computing kpt #: 63 total cpu time spent up to now is 27.7 secs Computing kpt #: 64 total cpu time spent up to now is 27.9 secs Computing kpt #: 65 total cpu time spent up to now is 28.2 secs Computing kpt #: 66 total cpu time spent up to now is 28.5 secs Computing kpt #: 67 total cpu time spent up to now is 28.7 secs Computing kpt #: 68 total cpu time spent up to now is 29.0 secs Computing kpt #: 69 total cpu time spent up to now is 29.3 secs Computing kpt #: 70 total cpu time spent up to now is 29.6 secs Computing kpt #: 71 total cpu time spent up to now is 29.9 secs Computing kpt #: 72 total cpu time spent up to now is 30.2 secs Computing kpt #: 73 total cpu time spent up to now is 30.5 secs Computing kpt #: 74 total cpu time spent up to now is 30.8 secs Computing kpt #: 75 total cpu time spent up to now is 31.2 secs Computing kpt #: 76 total cpu time spent up to now is 31.5 secs Computing kpt #: 77 total cpu time spent up to now is 31.8 secs Computing kpt #: 78 total cpu time spent up to now is 32.1 secs Computing kpt #: 79 total cpu time spent up to now is 32.5 secs Computing kpt #: 80 total cpu time spent up to now is 32.9 secs Computing kpt #: 81 total cpu time spent up to now is 33.3 secs Computing kpt #: 82 total cpu time spent up to now is 33.7 secs Computing kpt #: 83 total cpu time spent up to now is 34.0 secs Computing kpt #: 84 total cpu time spent up to now is 34.3 secs Computing kpt #: 85 total cpu time spent up to now is 34.6 secs Computing kpt #: 86 total cpu time spent up to now is 35.0 secs Computing kpt #: 87 total cpu time spent up to now is 35.4 secs Computing kpt #: 88 total cpu time spent up to now is 35.8 secs Computing kpt #: 89 total cpu time spent up to now is 36.1 secs Computing kpt #: 90 total cpu time spent up to now is 36.4 secs Computing kpt #: 91 total cpu time spent up to now is 36.7 secs Computing kpt #: 92 total cpu time spent up to now is 37.0 secs Computing kpt #: 93 total cpu time spent up to now is 37.3 secs Computing kpt #: 94 total cpu time spent up to now is 37.6 secs Computing kpt #: 95 total cpu time spent up to now is 37.9 secs Computing kpt #: 96 total cpu time spent up to now is 38.2 secs Computing kpt #: 97 total cpu time spent up to now is 38.5 secs Computing kpt #: 98 total cpu time spent up to now is 38.7 secs Computing kpt #: 99 total cpu time spent up to now is 39.0 secs Computing kpt #: 100 total cpu time spent up to now is 39.3 secs Computing kpt #: 101 total cpu time spent up to now is 39.6 secs Computing kpt #: 102 total cpu time spent up to now is 39.9 secs Computing kpt #: 103 total cpu time spent up to now is 40.1 secs Computing kpt #: 104 total cpu time spent up to now is 40.4 secs Computing kpt #: 105 total cpu time spent up to now is 40.7 secs Computing kpt #: 106 total cpu time spent up to now is 41.0 secs Computing kpt #: 107 total cpu time spent up to now is 41.3 secs Computing kpt #: 108 total cpu time spent up to now is 41.6 secs Computing kpt #: 109 total cpu time spent up to now is 41.9 secs Computing kpt #: 110 total cpu time spent up to now is 42.2 secs Computing kpt #: 111 total cpu time spent up to now is 42.5 secs Computing kpt #: 112 total cpu time spent up to now is 42.8 secs Computing kpt #: 113 total cpu time spent up to now is 43.1 secs Computing kpt #: 114 total cpu time spent up to now is 43.4 secs Computing kpt #: 115 total cpu time spent up to now is 43.8 secs Computing kpt #: 116 total cpu time spent up to now is 44.1 secs Computing kpt #: 117 total cpu time spent up to now is 44.5 secs Computing kpt #: 118 total cpu time spent up to now is 44.8 secs Computing kpt #: 119 total cpu time spent up to now is 45.2 secs Computing kpt #: 120 total cpu time spent up to now is 45.5 secs Computing kpt #: 121 total cpu time spent up to now is 45.9 secs Computing kpt #: 122 total cpu time spent up to now is 46.4 secs Computing kpt #: 123 total cpu time spent up to now is 46.8 secs Computing kpt #: 124 total cpu time spent up to now is 47.3 secs Computing kpt #: 125 total cpu time spent up to now is 47.7 secs Computing kpt #: 126 total cpu time spent up to now is 48.2 secs Computing kpt #: 127 total cpu time spent up to now is 48.8 secs Computing kpt #: 128 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 49.5 secs Computing kpt #: 129 total cpu time spent up to now is 50.1 secs Computing kpt #: 130 total cpu time spent up to now is 50.6 secs Computing kpt #: 131 total cpu time spent up to now is 51.0 secs Computing kpt #: 132 total cpu time spent up to now is 51.4 secs Computing kpt #: 133 total cpu time spent up to now is 51.8 secs Computing kpt #: 134 total cpu time spent up to now is 52.2 secs Computing kpt #: 135 total cpu time spent up to now is 52.5 secs Computing kpt #: 136 total cpu time spent up to now is 53.0 secs Computing kpt #: 137 total cpu time spent up to now is 53.3 secs Computing kpt #: 138 total cpu time spent up to now is 53.7 secs Computing kpt #: 139 total cpu time spent up to now is 54.1 secs Computing kpt #: 140 total cpu time spent up to now is 54.5 secs Computing kpt #: 141 total cpu time spent up to now is 55.0 secs Computing kpt #: 142 total cpu time spent up to now is 55.5 secs Computing kpt #: 143 total cpu time spent up to now is 56.0 secs Computing kpt #: 144 total cpu time spent up to now is 56.5 secs Computing kpt #: 145 total cpu time spent up to now is 57.0 secs Computing kpt #: 146 total cpu time spent up to now is 57.4 secs Computing kpt #: 147 total cpu time spent up to now is 57.9 secs Computing kpt #: 148 total cpu time spent up to now is 58.4 secs Computing kpt #: 149 total cpu time spent up to now is 59.0 secs Computing kpt #: 150 total cpu time spent up to now is 59.3 secs Computing kpt #: 151 total cpu time spent up to now is 59.6 secs Computing kpt #: 152 total cpu time spent up to now is 60.0 secs Computing kpt #: 153 total cpu time spent up to now is 60.5 secs Computing kpt #: 154 total cpu time spent up to now is 60.9 secs Computing kpt #: 155 total cpu time spent up to now is 61.3 secs Computing kpt #: 156 total cpu time spent up to now is 61.6 secs Computing kpt #: 157 total cpu time spent up to now is 61.9 secs Computing kpt #: 158 total cpu time spent up to now is 62.3 secs Computing kpt #: 159 total cpu time spent up to now is 62.6 secs Computing kpt #: 160 total cpu time spent up to now is 62.9 secs Computing kpt #: 161 total cpu time spent up to now is 63.2 secs Computing kpt #: 162 total cpu time spent up to now is 63.5 secs Computing kpt #: 163 total cpu time spent up to now is 63.9 secs Computing kpt #: 164 total cpu time spent up to now is 64.2 secs Computing kpt #: 165 total cpu time spent up to now is 64.5 secs Computing kpt #: 166 total cpu time spent up to now is 64.8 secs Computing kpt #: 167 total cpu time spent up to now is 65.0 secs Computing kpt #: 168 total cpu time spent up to now is 65.4 secs Computing kpt #: 169 total cpu time spent up to now is 65.7 secs Computing kpt #: 170 total cpu time spent up to now is 66.0 secs Computing kpt #: 171 total cpu time spent up to now is 66.3 secs Computing kpt #: 172 total cpu time spent up to now is 66.6 secs Computing kpt #: 173 total cpu time spent up to now is 66.9 secs Computing kpt #: 174 total cpu time spent up to now is 67.2 secs Computing kpt #: 175 total cpu time spent up to now is 67.5 secs Computing kpt #: 176 total cpu time spent up to now is 67.8 secs Computing kpt #: 177 total cpu time spent up to now is 68.1 secs Computing kpt #: 178 total cpu time spent up to now is 68.4 secs Computing kpt #: 179 total cpu time spent up to now is 68.7 secs Computing kpt #: 180 total cpu time spent up to now is 69.0 secs Computing kpt #: 181 total cpu time spent up to now is 69.3 secs Computing kpt #: 182 total cpu time spent up to now is 69.6 secs Computing kpt #: 183 total cpu time spent up to now is 69.9 secs Computing kpt #: 184 total cpu time spent up to now is 70.2 secs Computing kpt #: 185 total cpu time spent up to now is 70.6 secs Computing kpt #: 186 total cpu time spent up to now is 70.9 secs Computing kpt #: 187 total cpu time spent up to now is 71.2 secs Computing kpt #: 188 total cpu time spent up to now is 71.6 secs Computing kpt #: 189 total cpu time spent up to now is 71.9 secs Computing kpt #: 190 total cpu time spent up to now is 72.3 secs Computing kpt #: 191 total cpu time spent up to now is 72.6 secs Computing kpt #: 192 total cpu time spent up to now is 73.0 secs Computing kpt #: 193 total cpu time spent up to now is 73.3 secs Computing kpt #: 194 total cpu time spent up to now is 73.6 secs Computing kpt #: 195 total cpu time spent up to now is 74.0 secs Computing kpt #: 196 total cpu time spent up to now is 74.4 secs Computing kpt #: 197 total cpu time spent up to now is 74.8 secs Computing kpt #: 198 total cpu time spent up to now is 75.2 secs Computing kpt #: 199 total cpu time spent up to now is 75.7 secs Computing kpt #: 200 total cpu time spent up to now is 76.2 secs Computing kpt #: 201 total cpu time spent up to now is 76.6 secs Computing kpt #: 202 total cpu time spent up to now is 77.1 secs Computing kpt #: 203 total cpu time spent up to now is 77.6 secs Computing kpt #: 204 total cpu time spent up to now is 78.1 secs Computing kpt #: 205 total cpu time spent up to now is 78.6 secs Computing kpt #: 206 total cpu time spent up to now is 79.1 secs Computing kpt #: 207 total cpu time spent up to now is 79.5 secs Computing kpt #: 208 total cpu time spent up to now is 80.0 secs Computing kpt #: 209 total cpu time spent up to now is 80.5 secs Computing kpt #: 210 total cpu time spent up to now is 81.0 secs Computing kpt #: 211 total cpu time spent up to now is 81.4 secs Computing kpt #: 212 total cpu time spent up to now is 81.9 secs Computing kpt #: 213 total cpu time spent up to now is 82.3 secs Computing kpt #: 214 total cpu time spent up to now is 82.8 secs Computing kpt #: 215 total cpu time spent up to now is 83.2 secs Computing kpt #: 216 total cpu time spent up to now is 83.7 secs Computing kpt #: 217 total cpu time spent up to now is 84.1 secs Computing kpt #: 218 total cpu time spent up to now is 84.5 secs Computing kpt #: 219 total cpu time spent up to now is 84.9 secs Computing kpt #: 220 total cpu time spent up to now is 85.3 secs Computing kpt #: 221 total cpu time spent up to now is 85.6 secs Computing kpt #: 222 total cpu time spent up to now is 86.0 secs Computing kpt #: 223 total cpu time spent up to now is 86.4 secs Computing kpt #: 224 total cpu time spent up to now is 86.8 secs Computing kpt #: 225 total cpu time spent up to now is 87.1 secs Computing kpt #: 226 total cpu time spent up to now is 87.4 secs Computing kpt #: 227 total cpu time spent up to now is 87.8 secs Computing kpt #: 228 total cpu time spent up to now is 88.1 secs Computing kpt #: 229 total cpu time spent up to now is 88.4 secs Computing kpt #: 230 total cpu time spent up to now is 88.7 secs Computing kpt #: 231 total cpu time spent up to now is 89.0 secs Computing kpt #: 232 total cpu time spent up to now is 89.3 secs Computing kpt #: 233 total cpu time spent up to now is 89.6 secs Computing kpt #: 234 total cpu time spent up to now is 89.9 secs Computing kpt #: 235 total cpu time spent up to now is 90.1 secs Computing kpt #: 236 total cpu time spent up to now is 90.4 secs Computing kpt #: 237 total cpu time spent up to now is 90.7 secs Computing kpt #: 238 total cpu time spent up to now is 90.9 secs Computing kpt #: 239 total cpu time spent up to now is 91.2 secs Computing kpt #: 240 total cpu time spent up to now is 91.4 secs Computing kpt #: 241 total cpu time spent up to now is 91.7 secs Computing kpt #: 242 total cpu time spent up to now is 92.0 secs Computing kpt #: 243 total cpu time spent up to now is 92.2 secs Computing kpt #: 244 total cpu time spent up to now is 92.5 secs Computing kpt #: 245 total cpu time spent up to now is 92.8 secs Computing kpt #: 246 total cpu time spent up to now is 93.1 secs Computing kpt #: 247 total cpu time spent up to now is 93.3 secs Computing kpt #: 248 total cpu time spent up to now is 93.6 secs Computing kpt #: 249 total cpu time spent up to now is 93.9 secs Computing kpt #: 250 total cpu time spent up to now is 94.2 secs Computing kpt #: 251 total cpu time spent up to now is 94.5 secs Computing kpt #: 252 total cpu time spent up to now is 94.7 secs Computing kpt #: 253 total cpu time spent up to now is 95.0 secs Computing kpt #: 254 total cpu time spent up to now is 95.3 secs Computing kpt #: 255 total cpu time spent up to now is 95.6 secs Computing kpt #: 256 total cpu time spent up to now is 95.9 secs Computing kpt #: 257 total cpu time spent up to now is 96.2 secs Computing kpt #: 258 total cpu time spent up to now is 96.5 secs Computing kpt #: 259 total cpu time spent up to now is 96.8 secs Computing kpt #: 260 total cpu time spent up to now is 97.1 secs Computing kpt #: 261 total cpu time spent up to now is 97.4 secs Computing kpt #: 262 total cpu time spent up to now is 97.7 secs Computing kpt #: 263 total cpu time spent up to now is 98.0 secs Computing kpt #: 264 total cpu time spent up to now is 98.3 secs Computing kpt #: 265 total cpu time spent up to now is 98.6 secs Computing kpt #: 266 total cpu time spent up to now is 98.8 secs Computing kpt #: 267 total cpu time spent up to now is 99.1 secs Computing kpt #: 268 total cpu time spent up to now is 99.4 secs Computing kpt #: 269 total cpu time spent up to now is 99.7 secs Computing kpt #: 270 total cpu time spent up to now is 100.0 secs Computing kpt #: 271 total cpu time spent up to now is 100.3 secs Computing kpt #: 272 total cpu time spent up to now is 100.6 secs Computing kpt #: 273 total cpu time spent up to now is 100.9 secs Computing kpt #: 274 total cpu time spent up to now is 101.2 secs Computing kpt #: 275 total cpu time spent up to now is 101.5 secs Computing kpt #: 276 total cpu time spent up to now is 101.8 secs Computing kpt #: 277 total cpu time spent up to now is 102.1 secs Computing kpt #: 278 total cpu time spent up to now is 102.4 secs Computing kpt #: 279 total cpu time spent up to now is 102.7 secs Computing kpt #: 280 total cpu time spent up to now is 103.0 secs Computing kpt #: 281 total cpu time spent up to now is 103.3 secs Computing kpt #: 282 total cpu time spent up to now is 103.6 secs Computing kpt #: 283 total cpu time spent up to now is 103.9 secs Computing kpt #: 284 total cpu time spent up to now is 104.2 secs Computing kpt #: 285 total cpu time spent up to now is 104.5 secs Computing kpt #: 286 total cpu time spent up to now is 104.8 secs Computing kpt #: 287 total cpu time spent up to now is 105.1 secs Computing kpt #: 288 total cpu time spent up to now is 105.5 secs Computing kpt #: 289 total cpu time spent up to now is 105.8 secs Computing kpt #: 290 total cpu time spent up to now is 106.1 secs Computing kpt #: 291 total cpu time spent up to now is 106.4 secs Computing kpt #: 292 total cpu time spent up to now is 106.7 secs Computing kpt #: 293 total cpu time spent up to now is 107.0 secs Computing kpt #: 294 total cpu time spent up to now is 107.4 secs Computing kpt #: 295 total cpu time spent up to now is 107.7 secs Computing kpt #: 296 total cpu time spent up to now is 108.0 secs Computing kpt #: 297 total cpu time spent up to now is 108.3 secs Computing kpt #: 298 total cpu time spent up to now is 108.6 secs Computing kpt #: 299 total cpu time spent up to now is 108.9 secs Computing kpt #: 300 total cpu time spent up to now is 109.2 secs Computing kpt #: 301 total cpu time spent up to now is 109.6 secs Computing kpt #: 302 total cpu time spent up to now is 109.9 secs Computing kpt #: 303 total cpu time spent up to now is 110.2 secs Computing kpt #: 304 total cpu time spent up to now is 110.5 secs Computing kpt #: 305 total cpu time spent up to now is 110.8 secs Computing kpt #: 306 total cpu time spent up to now is 111.1 secs Computing kpt #: 307 total cpu time spent up to now is 111.4 secs Computing kpt #: 308 total cpu time spent up to now is 111.7 secs Computing kpt #: 309 total cpu time spent up to now is 112.0 secs Computing kpt #: 310 total cpu time spent up to now is 112.3 secs Computing kpt #: 311 total cpu time spent up to now is 112.6 secs Computing kpt #: 312 total cpu time spent up to now is 112.9 secs Computing kpt #: 313 total cpu time spent up to now is 113.2 secs Computing kpt #: 314 total cpu time spent up to now is 113.6 secs Computing kpt #: 315 total cpu time spent up to now is 114.0 secs Computing kpt #: 316 total cpu time spent up to now is 114.5 secs Computing kpt #: 317 total cpu time spent up to now is 114.9 secs Computing kpt #: 318 total cpu time spent up to now is 115.3 secs Computing kpt #: 319 total cpu time spent up to now is 115.7 secs Computing kpt #: 320 total cpu time spent up to now is 116.1 secs Computing kpt #: 321 total cpu time spent up to now is 116.4 secs Computing kpt #: 322 total cpu time spent up to now is 116.8 secs Computing kpt #: 323 total cpu time spent up to now is 117.1 secs Computing kpt #: 324 total cpu time spent up to now is 117.4 secs Computing kpt #: 325 total cpu time spent up to now is 117.7 secs Computing kpt #: 326 total cpu time spent up to now is 118.0 secs Computing kpt #: 327 total cpu time spent up to now is 118.3 secs Computing kpt #: 328 total cpu time spent up to now is 118.6 secs Computing kpt #: 329 total cpu time spent up to now is 118.9 secs Computing kpt #: 330 total cpu time spent up to now is 119.2 secs Computing kpt #: 331 total cpu time spent up to now is 119.5 secs Computing kpt #: 332 total cpu time spent up to now is 119.8 secs Computing kpt #: 333 total cpu time spent up to now is 120.1 secs Computing kpt #: 334 total cpu time spent up to now is 120.4 secs Computing kpt #: 335 total cpu time spent up to now is 120.7 secs Computing kpt #: 336 total cpu time spent up to now is 121.0 secs Computing kpt #: 337 total cpu time spent up to now is 121.2 secs Computing kpt #: 338 total cpu time spent up to now is 121.5 secs Computing kpt #: 339 total cpu time spent up to now is 121.8 secs Computing kpt #: 340 total cpu time spent up to now is 122.1 secs Computing kpt #: 341 total cpu time spent up to now is 122.4 secs Computing kpt #: 342 total cpu time spent up to now is 122.7 secs Computing kpt #: 343 total cpu time spent up to now is 123.0 secs Computing kpt #: 344 total cpu time spent up to now is 123.2 secs Computing kpt #: 345 total cpu time spent up to now is 123.5 secs Computing kpt #: 346 total cpu time spent up to now is 123.8 secs Computing kpt #: 347 total cpu time spent up to now is 124.1 secs Computing kpt #: 348 total cpu time spent up to now is 124.4 secs Computing kpt #: 349 total cpu time spent up to now is 124.8 secs Computing kpt #: 350 total cpu time spent up to now is 125.2 secs Computing kpt #: 351 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 126.0 secs Computing kpt #: 352 total cpu time spent up to now is 126.7 secs Computing kpt #: 353 total cpu time spent up to now is 127.3 secs Computing kpt #: 354 total cpu time spent up to now is 127.7 secs Computing kpt #: 355 total cpu time spent up to now is 128.2 secs Computing kpt #: 356 total cpu time spent up to now is 128.6 secs Computing kpt #: 357 total cpu time spent up to now is 129.0 secs Computing kpt #: 358 total cpu time spent up to now is 129.3 secs Computing kpt #: 359 total cpu time spent up to now is 129.7 secs Computing kpt #: 360 total cpu time spent up to now is 130.0 secs Computing kpt #: 361 total cpu time spent up to now is 130.4 secs Computing kpt #: 362 total cpu time spent up to now is 130.7 secs Computing kpt #: 363 total cpu time spent up to now is 131.0 secs Computing kpt #: 364 total cpu time spent up to now is 131.3 secs Computing kpt #: 365 total cpu time spent up to now is 131.6 secs Computing kpt #: 366 total cpu time spent up to now is 131.9 secs Computing kpt #: 367 total cpu time spent up to now is 132.2 secs ethr = 4.17E-08, avg # of iterations = 41.5 total cpu time spent up to now is 132.2 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2431 PWs) bands (ev): -33.8771 -33.8771 -33.8473 -33.8473 -15.2303 -15.2303 -15.0334 -15.0334 -14.7777 -14.7777 -14.6722 -14.6722 -14.6075 -14.6075 -14.5791 -14.5791 -0.4275 -0.4275 2.2196 2.2196 3.2138 3.2138 6.5121 6.5121 9.7570 9.7570 9.7683 9.7683 10.2054 10.2054 10.2177 10.2177 k = 0.0098 0.0057-0.0000 ( 2431 PWs) bands (ev): -33.8770 -33.8770 -33.8472 -33.8472 -15.2302 -15.2302 -15.0335 -15.0335 -14.7778 -14.7778 -14.6723 -14.6723 -14.6077 -14.6077 -14.5793 -14.5793 -0.4257 -0.4257 2.2209 2.2209 3.2140 3.2140 6.5090 6.5090 9.7486 9.7486 9.7662 9.7662 10.2031 10.2031 10.2169 10.2169 k = 0.0196 0.0113-0.0000 ( 2441 PWs) bands (ev): -33.8769 -33.8769 -33.8472 -33.8472 -15.2301 -15.2301 -15.0338 -15.0338 -14.7782 -14.7782 -14.6728 -14.6728 -14.6083 -14.6083 -14.5801 -14.5801 -0.4205 -0.4205 2.2248 2.2248 3.2145 3.2145 6.4996 6.4996 9.7175 9.7175 9.7694 9.7694 10.1916 10.1916 10.2192 10.2192 k = 0.0294 0.0170-0.0000 ( 2449 PWs) bands (ev): -33.8768 -33.8768 -33.8470 -33.8470 -15.2298 -15.2298 -15.0344 -15.0344 -14.7790 -14.7790 -14.6735 -14.6735 -14.6093 -14.6093 -14.5812 -14.5812 -0.4119 -0.4119 2.2313 2.2313 3.2153 3.2153 6.4840 6.4840 9.6725 9.6725 9.7767 9.7767 10.1699 10.1699 10.2262 10.2262 k = 0.0392 0.0226-0.0000 ( 2453 PWs) bands (ev): -33.8765 -33.8765 -33.8468 -33.8468 -15.2295 -15.2295 -15.0351 -15.0351 -14.7799 -14.7799 -14.6744 -14.6744 -14.6106 -14.6106 -14.5827 -14.5827 -0.3997 -0.3997 2.2404 2.2404 3.2165 3.2165 6.4624 6.4624 9.6214 9.6214 9.7874 9.7874 10.1396 10.1396 10.2368 10.2368 k = 0.0490 0.0283-0.0000 ( 2453 PWs) bands (ev): -33.8761 -33.8761 -33.8466 -33.8466 -15.2290 -15.2290 -15.0361 -15.0361 -14.7811 -14.7811 -14.6757 -14.6757 -14.6123 -14.6123 -14.5846 -14.5846 -0.3841 -0.3841 2.2521 2.2521 3.2180 3.2180 6.4347 6.4347 9.5691 9.5691 9.8013 9.8013 10.1016 10.1016 10.2507 10.2507 k = 0.0588 0.0340-0.0000 ( 2455 PWs) bands (ev): -33.8757 -33.8757 -33.8463 -33.8463 -15.2285 -15.2285 -15.0372 -15.0372 -14.7826 -14.7826 -14.6772 -14.6772 -14.6143 -14.6143 -14.5868 -14.5868 -0.3652 -0.3652 2.2662 2.2662 3.2199 3.2199 6.4012 6.4012 9.5184 9.5184 9.8182 9.8182 10.0572 10.0572 10.2679 10.2679 k = 0.0686 0.0396-0.0000 ( 2441 PWs) bands (ev): -33.8752 -33.8752 -33.8459 -33.8459 -15.2278 -15.2278 -15.0385 -15.0385 -14.7843 -14.7843 -14.6789 -14.6789 -14.6165 -14.6165 -14.5894 -14.5894 -0.3428 -0.3428 2.2828 2.2828 3.2221 3.2221 6.3621 6.3621 9.4712 9.4712 9.8383 9.8383 10.0072 10.0072 10.2881 10.2881 k = 0.0784 0.0453-0.0000 ( 2441 PWs) bands (ev): -33.8746 -33.8746 -33.8455 -33.8455 -15.2270 -15.2270 -15.0400 -15.0400 -14.7864 -14.7864 -14.6810 -14.6810 -14.6192 -14.6192 -14.5923 -14.5923 -0.3170 -0.3170 2.3018 2.3018 3.2246 3.2246 6.3174 6.3174 9.4286 9.4286 9.8613 9.8613 9.9525 9.9525 10.3114 10.3114 k = 0.0882 0.0509-0.0000 ( 2439 PWs) bands (ev): -33.8739 -33.8739 -33.8451 -33.8451 -15.2262 -15.2262 -15.0417 -15.0417 -14.7887 -14.7887 -14.6833 -14.6833 -14.6221 -14.6221 -14.5954 -14.5954 -0.2880 -0.2880 2.3229 2.3229 3.2275 3.2275 6.2676 6.2676 9.3911 9.3911 9.8873 9.8873 9.8943 9.8943 10.3377 10.3377 k = 0.0980 0.0566-0.0000 ( 2437 PWs) bands (ev): -33.8732 -33.8732 -33.8446 -33.8446 -15.2253 -15.2253 -15.0437 -15.0437 -14.7912 -14.7912 -14.6861 -14.6861 -14.6253 -14.6253 -14.5987 -14.5987 -0.2557 -0.2557 2.3463 2.3463 3.2307 3.2307 6.2128 6.2128 9.3592 9.3592 9.8332 9.8332 9.9163 9.9163 10.3670 10.3670 k = 0.1078 0.0623-0.0000 ( 2437 PWs) bands (ev): -33.8724 -33.8724 -33.8441 -33.8441 -15.2244 -15.2244 -15.0459 -15.0459 -14.7941 -14.7941 -14.6891 -14.6891 -14.6287 -14.6287 -14.6022 -14.6022 -0.2202 -0.2202 2.3717 2.3717 3.2343 3.2343 6.1536 6.1536 9.3329 9.3329 9.7703 9.7703 9.9483 9.9483 10.3992 10.3992 k = 0.1176 0.0679-0.0000 ( 2445 PWs) bands (ev): -33.8715 -33.8715 -33.8435 -33.8435 -15.2234 -15.2234 -15.0483 -15.0483 -14.7972 -14.7972 -14.6925 -14.6925 -14.6324 -14.6324 -14.6059 -14.6059 -0.1816 -0.1816 2.3989 2.3989 3.2383 3.2383 6.0901 6.0901 9.3123 9.3123 9.7063 9.7063 9.9832 9.9832 10.4343 10.4343 k = 0.1275 0.0736-0.0000 ( 2453 PWs) bands (ev): -33.8706 -33.8706 -33.8429 -33.8429 -15.2224 -15.2224 -15.0510 -15.0510 -14.8006 -14.8006 -14.6962 -14.6962 -14.6363 -14.6363 -14.6095 -14.6095 -0.1399 -0.1399 2.4281 2.4281 3.2425 3.2425 6.0228 6.0228 9.2973 9.2973 9.6419 9.6419 10.0210 10.0210 10.4722 10.4722 k = 0.1373 0.0792-0.0000 ( 2453 PWs) bands (ev): -33.8697 -33.8697 -33.8423 -33.8423 -15.2214 -15.2214 -15.0539 -15.0539 -14.8041 -14.8041 -14.7002 -14.7002 -14.6403 -14.6403 -14.6133 -14.6133 -0.0951 -0.0951 2.4589 2.4589 3.2472 3.2472 5.9522 5.9522 9.2878 9.2878 9.5778 9.5778 10.0617 10.0617 10.5129 10.5129 k = 0.1471 0.0849-0.0000 ( 2453 PWs) bands (ev): -33.8686 -33.8686 -33.8416 -33.8416 -15.2203 -15.2203 -15.0570 -15.0570 -14.8079 -14.8079 -14.7046 -14.7046 -14.6445 -14.6445 -14.6169 -14.6169 -0.0474 -0.0474 2.4912 2.4912 3.2522 3.2522 5.8786 5.8786 9.2835 9.2835 9.5145 9.5145 10.1053 10.1053 10.5196 10.5197 k = 0.1569 0.0906-0.0000 ( 2455 PWs) bands (ev): -33.8675 -33.8675 -33.8409 -33.8409 -15.2192 -15.2192 -15.0603 -15.0603 -14.8120 -14.8120 -14.7093 -14.7093 -14.6488 -14.6488 -14.6206 -14.6206 0.0032 0.0032 2.5249 2.5249 3.2575 3.2575 5.8024 5.8024 9.2842 9.2842 9.4526 9.4526 10.1517 10.1517 10.4472 10.4472 k = 0.1667 0.0962-0.0000 ( 2459 PWs) bands (ev): -33.8664 -33.8664 -33.8401 -33.8401 -15.2182 -15.2182 -15.0639 -15.0639 -14.8162 -14.8162 -14.7143 -14.7143 -14.6532 -14.6532 -14.6241 -14.6241 0.0565 0.0565 2.5598 2.5598 3.2632 3.2632 5.7239 5.7239 9.2895 9.2895 9.3926 9.3926 10.2008 10.2008 10.3730 10.3730 k = 0.1765 0.1019-0.0000 ( 2447 PWs) bands (ev): -33.8652 -33.8652 -33.8394 -33.8394 -15.2171 -15.2171 -15.0677 -15.0677 -14.8205 -14.8205 -14.7195 -14.7195 -14.6575 -14.6575 -14.6275 -14.6275 0.1127 0.1127 2.5958 2.5958 3.2693 3.2693 5.6435 5.6435 9.2993 9.2993 9.3349 9.3349 10.2527 10.2527 10.2975 10.2975 k = 0.1863 0.1075-0.0000 ( 2447 PWs) bands (ev): -33.8640 -33.8640 -33.8386 -33.8386 -15.2161 -15.2161 -15.0717 -15.0717 -14.8250 -14.8250 -14.7250 -14.7250 -14.6619 -14.6619 -14.6309 -14.6309 0.1714 0.1714 2.6326 2.6326 3.2757 3.2757 5.5616 5.5616 9.2799 9.2799 9.3132 9.3132 10.2206 10.2206 10.3075 10.3075 k = 0.1961 0.1132-0.0000 ( 2447 PWs) bands (ev): -33.8627 -33.8627 -33.8378 -33.8378 -15.2151 -15.2151 -15.0759 -15.0759 -14.8296 -14.8296 -14.7307 -14.7307 -14.6664 -14.6664 -14.6341 -14.6341 0.2326 0.2326 2.6700 2.6700 3.2824 3.2824 5.4784 5.4784 9.2279 9.2279 9.3310 9.3310 10.1432 10.1432 10.3647 10.3647 k = 0.2059 0.1189-0.0000 ( 2447 PWs) bands (ev): -33.8614 -33.8614 -33.8370 -33.8370 -15.2143 -15.2143 -15.0804 -15.0804 -14.8343 -14.8343 -14.7367 -14.7367 -14.6708 -14.6708 -14.6372 -14.6372 0.2963 0.2963 2.7079 2.7079 3.2895 3.2895 5.3943 5.3943 9.1792 9.1792 9.3522 9.3522 10.0650 10.0650 10.4245 10.4245 k = 0.2157 0.1245-0.0000 ( 2449 PWs) bands (ev): -33.8601 -33.8601 -33.8361 -33.8361 -15.2135 -15.2135 -15.0851 -15.0851 -14.8391 -14.8391 -14.7427 -14.7427 -14.6752 -14.6752 -14.6402 -14.6402 0.3624 0.3624 2.7460 2.7460 3.2969 3.2969 5.3093 5.3093 9.1341 9.1341 9.3767 9.3767 9.9865 9.9865 10.4869 10.4869 k = 0.2255 0.1302-0.0000 ( 2449 PWs) bands (ev): -33.8588 -33.8588 -33.8353 -33.8353 -15.2127 -15.2127 -15.0900 -15.0900 -14.8439 -14.8439 -14.7489 -14.7489 -14.6795 -14.6795 -14.6431 -14.6431 0.4306 0.4306 2.7842 2.7842 3.3046 3.3046 5.2239 5.2239 9.0929 9.0929 9.4042 9.4042 9.9078 9.9078 10.5264 10.5278 k = 0.2353 0.1358-0.0000 ( 2439 PWs) bands (ev): -33.8574 -33.8574 -33.8345 -33.8345 -15.2121 -15.2121 -15.0950 -15.0950 -14.8486 -14.8486 -14.7550 -14.7550 -14.6837 -14.6837 -14.6458 -14.6458 0.5011 0.5011 2.8223 2.8223 3.3126 3.3126 5.1382 5.1382 9.0558 9.0558 9.4344 9.4344 9.8293 9.8293 10.4901 10.4901 k = 0.2451 0.1415-0.0000 ( 2435 PWs) bands (ev): -33.8560 -33.8560 -33.8336 -33.8336 -15.2116 -15.2116 -15.1003 -15.1003 -14.8534 -14.8534 -14.7613 -14.7613 -14.6877 -14.6877 -14.6485 -14.6485 0.5735 0.5735 2.8600 2.8600 3.3208 3.3208 5.0523 5.0523 9.0228 9.0228 9.4671 9.4671 9.7511 9.7511 10.4545 10.4545 k = 0.2549 0.1472-0.0000 ( 2427 PWs) bands (ev): -33.8546 -33.8546 -33.8328 -33.8328 -15.2113 -15.2113 -15.1057 -15.1057 -14.8580 -14.8580 -14.7675 -14.7675 -14.6916 -14.6916 -14.6510 -14.6510 0.6479 0.6479 2.8972 2.8972 3.3293 3.3293 4.9663 4.9663 8.9942 8.9942 9.5018 9.5018 9.6734 9.6734 10.4196 10.4196 k = 0.2647 0.1528-0.0000 ( 2431 PWs) bands (ev): -33.8532 -33.8532 -33.8320 -33.8320 -15.2110 -15.2110 -15.1113 -15.1113 -14.8625 -14.8625 -14.7738 -14.7738 -14.6955 -14.6955 -14.6535 -14.6535 0.7241 0.7241 2.9335 2.9335 3.3380 3.3380 4.8805 4.8805 8.9700 8.9700 9.5383 9.5383 9.5966 9.5966 10.3855 10.3855 k = 0.2745 0.1585-0.0000 ( 2433 PWs) bands (ev): -33.8518 -33.8518 -33.8312 -33.8312 -15.2109 -15.2109 -15.1170 -15.1170 -14.8668 -14.8668 -14.7801 -14.7801 -14.6991 -14.6991 -14.6560 -14.6560 0.8020 0.8020 2.9690 2.9690 3.3469 3.3469 4.7949 4.7949 8.9502 8.9502 9.5201 9.5201 9.5769 9.5769 10.3524 10.3524 k = 0.2843 0.1641-0.0000 ( 2433 PWs) bands (ev): -33.8505 -33.8505 -33.8304 -33.8304 -15.2110 -15.2110 -15.1229 -15.1229 -14.8709 -14.8709 -14.7862 -14.7862 -14.7026 -14.7026 -14.6583 -14.6583 0.8814 0.8814 3.0033 3.0033 3.3559 3.3559 4.7095 4.7095 8.9350 8.9350 9.4455 9.4455 9.6163 9.6163 10.3202 10.3202 k = 0.2941 0.1698-0.0000 ( 2431 PWs) bands (ev): -33.8491 -33.8491 -33.8296 -33.8296 -15.2112 -15.2112 -15.1287 -15.1287 -14.8748 -14.8748 -14.7922 -14.7922 -14.7059 -14.7059 -14.6605 -14.6605 0.9623 0.9623 3.0364 3.0364 3.3651 3.3651 4.6246 4.6246 8.9242 8.9242 9.3723 9.3723 9.6569 9.6569 10.2890 10.2890 k = 0.3039 0.1755-0.0000 ( 2427 PWs) bands (ev): -33.8477 -33.8477 -33.8289 -33.8289 -15.2115 -15.2115 -15.1346 -15.1346 -14.8785 -14.8785 -14.7981 -14.7981 -14.7091 -14.7091 -14.6627 -14.6627 1.0446 1.0446 3.0680 3.0680 3.3744 3.3744 4.5400 4.5400 8.9179 8.9179 9.3007 9.3007 9.6983 9.6983 10.2590 10.2590 k = 0.3137 0.1811-0.0000 ( 2426 PWs) bands (ev): -33.8464 -33.8464 -33.8281 -33.8281 -15.2120 -15.2120 -15.1406 -15.1406 -14.8819 -14.8819 -14.8038 -14.8038 -14.7121 -14.7121 -14.6647 -14.6647 1.1280 1.1280 3.0981 3.0981 3.3837 3.3837 4.4560 4.4560 8.9158 8.9158 9.2310 9.2310 9.7403 9.7403 10.2300 10.2300 k = 0.3235 0.1868-0.0000 ( 2426 PWs) bands (ev): -33.8450 -33.8450 -33.8274 -33.8274 -15.2126 -15.2126 -15.1465 -15.1465 -14.8850 -14.8850 -14.8094 -14.8094 -14.7150 -14.7150 -14.6667 -14.6667 1.2126 1.2126 3.1264 3.1264 3.3929 3.3929 4.3724 4.3724 8.9178 8.9178 9.1634 9.1634 9.7825 9.7825 10.2023 10.2023 k = 0.3333 0.1925-0.0000 ( 2442 PWs) bands (ev): -33.8438 -33.8438 -33.8268 -33.8268 -15.2134 -15.2134 -15.1525 -15.1525 -14.8879 -14.8879 -14.8149 -14.8149 -14.7177 -14.7177 -14.6687 -14.6687 1.2980 1.2980 3.1527 3.1527 3.4021 3.4021 4.2894 4.2894 8.9235 8.9235 9.0980 9.0980 9.8247 9.8247 10.1758 10.1758 k = 0.3431 0.1981-0.0000 ( 2434 PWs) bands (ev): -33.8425 -33.8425 -33.8262 -33.8262 -15.2142 -15.2142 -15.1583 -15.1583 -14.8904 -14.8904 -14.8202 -14.8202 -14.7202 -14.7202 -14.6705 -14.6705 1.3844 1.3844 3.1772 3.1772 3.4113 3.4113 4.2070 4.2070 8.9327 8.9327 9.0354 9.0354 9.8666 9.8666 10.1506 10.1506 k = 0.3529 0.2038-0.0000 ( 2430 PWs) bands (ev): -33.8413 -33.8413 -33.8256 -33.8256 -15.2151 -15.2151 -15.1639 -15.1639 -14.8926 -14.8926 -14.8252 -14.8252 -14.7225 -14.7225 -14.6722 -14.6722 1.4715 1.4715 3.1994 3.1994 3.4203 3.4203 4.1254 4.1254 8.9443 8.9443 8.9762 8.9762 9.9080 9.9080 10.1267 10.1267 k = 0.3627 0.2094-0.0000 ( 2434 PWs) bands (ev): -33.8401 -33.8401 -33.8250 -33.8250 -15.2161 -15.2161 -15.1695 -15.1695 -14.8945 -14.8945 -14.8301 -14.8301 -14.7247 -14.7247 -14.6739 -14.6739 1.5592 1.5592 3.2192 3.2192 3.4290 3.4290 4.0446 4.0446 8.9166 8.9166 8.9620 8.9620 9.9486 9.9486 10.1042 10.1042 k = 0.3725 0.2151-0.0000 ( 2442 PWs) bands (ev): -33.8390 -33.8390 -33.8245 -33.8245 -15.2170 -15.2170 -15.1750 -15.1750 -14.8960 -14.8960 -14.8348 -14.8348 -14.7267 -14.7267 -14.6755 -14.6755 1.6473 1.6473 3.2364 3.2364 3.4375 3.4375 3.9648 3.9648 8.8629 8.8629 8.9792 8.9792 9.9881 9.9881 10.0831 10.0831 k = 0.3824 0.2208-0.0000 ( 2442 PWs) bands (ev): -33.8379 -33.8379 -33.8240 -33.8240 -15.2180 -15.2180 -15.1802 -15.1802 -14.8973 -14.8973 -14.8392 -14.8392 -14.7286 -14.7286 -14.6770 -14.6770 1.7358 1.7358 3.2506 3.2506 3.4457 3.4457 3.8864 3.8864 8.8121 8.8121 8.9986 8.9986 10.0261 10.0261 10.0637 10.0637 k = 0.3922 0.2264-0.0000 ( 2434 PWs) bands (ev): -33.8369 -33.8369 -33.8236 -33.8236 -15.2190 -15.2190 -15.1851 -15.1851 -14.8983 -14.8983 -14.8434 -14.8434 -14.7302 -14.7302 -14.6783 -14.6783 1.8246 1.8246 3.2612 3.2612 3.4535 3.4535 3.8099 3.8099 8.7647 8.7647 9.0196 9.0196 10.0443 10.0443 10.0642 10.0642 k = 0.4020 0.2321-0.0000 ( 2434 PWs) bands (ev): -33.8360 -33.8360 -33.8232 -33.8232 -15.2199 -15.2199 -15.1898 -15.1898 -14.8990 -14.8990 -14.8474 -14.8474 -14.7318 -14.7318 -14.6796 -14.6796 1.9134 1.9134 3.2673 3.2673 3.4608 3.4608 3.7363 3.7363 8.7208 8.7208 9.0412 9.0412 10.0282 10.0282 10.0986 10.0986 k = 0.4118 0.2377-0.0000 ( 2430 PWs) bands (ev): -33.8351 -33.8351 -33.8228 -33.8228 -15.2208 -15.2208 -15.1942 -15.1942 -14.8995 -14.8995 -14.8511 -14.8511 -14.7332 -14.7332 -14.6807 -14.6807 2.0023 2.0023 3.2673 3.2673 3.4676 3.4676 3.6671 3.6671 8.6806 8.6806 9.0631 9.0631 10.0131 10.0131 10.1316 10.1316 k = 0.4216 0.2434-0.0000 ( 2424 PWs) bands (ev): -33.8343 -33.8343 -33.8225 -33.8225 -15.2214 -15.2214 -15.1983 -15.1983 -14.8996 -14.8996 -14.8546 -14.8546 -14.7344 -14.7344 -14.6818 -14.6818 2.0911 2.0911 3.2587 3.2587 3.4739 3.4739 3.6050 3.6050 8.6443 8.6443 9.0846 9.0846 9.9995 9.9995 10.1624 10.1624 k = 0.4314 0.2491-0.0000 ( 2426 PWs) bands (ev): -33.8335 -33.8335 -33.8223 -33.8223 -15.2220 -15.2220 -15.2021 -15.2021 -14.8997 -14.8997 -14.8578 -14.8578 -14.7355 -14.7355 -14.6827 -14.6827 2.1796 2.1796 3.2380 3.2380 3.4796 3.4796 3.5531 3.5531 8.6119 8.6119 9.1051 9.1051 9.9874 9.9874 10.1907 10.1907 k = 0.4412 0.2547-0.0000 ( 2422 PWs) bands (ev): -33.8329 -33.8329 -33.8221 -33.8221 -15.2225 -15.2225 -15.2055 -15.2055 -14.8996 -14.8996 -14.8606 -14.8606 -14.7364 -14.7364 -14.6834 -14.6834 2.2677 2.2677 3.2026 3.2026 3.4846 3.4846 3.5143 3.5143 8.5836 8.5836 9.1241 9.1241 9.9770 9.9770 10.2162 10.2162 k = 0.4510 0.2604-0.0000 ( 2432 PWs) bands (ev): -33.8323 -33.8323 -33.8219 -33.8219 -15.2228 -15.2228 -15.2087 -15.2087 -14.8994 -14.8994 -14.8632 -14.8632 -14.7373 -14.7373 -14.6842 -14.6842 2.3553 2.3553 3.1526 3.1526 3.4877 3.4877 3.4899 3.4899 8.5594 8.5594 9.1410 9.1410 9.9681 9.9681 10.2385 10.2385 k = 0.4608 0.2660-0.0000 ( 2436 PWs) bands (ev): -33.8318 -33.8318 -33.8218 -33.8218 -15.2228 -15.2228 -15.2115 -15.2115 -14.8991 -14.8991 -14.8654 -14.8654 -14.7380 -14.7380 -14.6848 -14.6848 2.4423 2.4423 3.0909 3.0909 3.4731 3.4731 3.4925 3.4925 8.5396 8.5396 9.1555 9.1555 9.9608 9.9608 10.2574 10.2574 k = 0.4706 0.2717-0.0000 ( 2428 PWs) bands (ev): -33.8315 -33.8315 -33.8217 -33.8217 -15.2226 -15.2226 -15.2139 -15.2139 -14.8988 -14.8988 -14.8672 -14.8672 -14.7385 -14.7385 -14.6851 -14.6851 2.5283 2.5283 3.0214 3.0214 3.4644 3.4644 3.4954 3.4954 8.5241 8.5241 9.1672 9.1672 9.9551 9.9551 10.2727 10.2727 k = 0.4804 0.2774-0.0000 ( 2432 PWs) bands (ev): -33.8312 -33.8312 -33.8216 -33.8216 -15.2223 -15.2223 -15.2159 -15.2159 -14.8985 -14.8985 -14.8685 -14.8685 -14.7388 -14.7388 -14.6855 -14.6855 2.6130 2.6130 2.9470 2.9470 3.4597 3.4597 3.4974 3.4974 8.5130 8.5130 9.1758 9.1758 9.9511 9.9511 10.2837 10.2837 k = 0.4902 0.2830-0.0000 ( 2432 PWs) bands (ev): -33.8310 -33.8310 -33.8216 -33.8216 -15.2218 -15.2218 -15.2173 -15.2173 -14.8983 -14.8983 -14.8693 -14.8693 -14.7391 -14.7391 -14.6857 -14.6857 2.6946 2.6946 2.8710 2.8710 3.4574 3.4574 3.4986 3.4986 8.5063 8.5063 9.1810 9.1810 9.9486 9.9486 10.2905 10.2905 k = 0.5000 0.2887-0.0000 ( 2432 PWs) bands (ev): -33.8310 -33.8310 -33.8215 -33.8215 -15.2215 -15.2215 -15.2179 -15.2179 -14.8982 -14.8982 -14.8696 -14.8696 -14.7391 -14.7391 -14.6857 -14.6857 2.7520 2.7520 2.8154 2.8154 3.4567 3.4567 3.4990 3.4990 8.5040 8.5040 9.1828 9.1828 9.9478 9.9478 10.2927 10.2927 k = 0.5000 0.2887-0.0000 ( 2432 PWs) bands (ev): -33.8310 -33.8310 -33.8215 -33.8215 -15.2215 -15.2215 -15.2179 -15.2179 -14.8982 -14.8982 -14.8696 -14.8696 -14.7391 -14.7391 -14.6857 -14.6857 2.7520 2.7520 2.8154 2.8154 3.4567 3.4567 3.4990 3.4990 8.5040 8.5040 9.1828 9.1828 9.9478 9.9478 10.2927 10.2927 k = 0.4944 0.2983-0.0000 ( 2432 PWs) bands (ev): -33.8310 -33.8310 -33.8215 -33.8215 -15.2216 -15.2216 -15.2177 -15.2177 -14.8982 -14.8982 -14.8696 -14.8696 -14.7393 -14.7393 -14.6859 -14.6859 2.7525 2.7525 2.8162 2.8162 3.4570 3.4570 3.4993 3.4993 8.5042 8.5042 9.1833 9.1833 9.9429 9.9429 10.2928 10.2928 k = 0.4889 0.3079-0.0000 ( 2436 PWs) bands (ev): -33.8309 -33.8309 -33.8215 -33.8215 -15.2219 -15.2219 -15.2172 -15.2172 -14.8979 -14.8979 -14.8696 -14.8696 -14.7401 -14.7401 -14.6866 -14.6866 2.7538 2.7538 2.8187 2.8187 3.4580 3.4580 3.5003 3.5003 8.5047 8.5047 9.1848 9.1848 9.9286 9.9286 10.2931 10.2931 k = 0.4833 0.3175-0.0000 ( 2432 PWs) bands (ev): -33.8308 -33.8308 -33.8215 -33.8215 -15.2222 -15.2222 -15.2164 -15.2164 -14.8975 -14.8975 -14.8695 -14.8695 -14.7411 -14.7411 -14.6877 -14.6877 2.7559 2.7559 2.8227 2.8227 3.4598 3.4598 3.5019 3.5019 8.5056 8.5056 9.1872 9.1872 9.9050 9.9050 10.2937 10.2937 k = 0.4778 0.3272-0.0000 ( 2432 PWs) bands (ev): -33.8307 -33.8307 -33.8215 -33.8215 -15.2224 -15.2224 -15.2155 -15.2155 -14.8969 -14.8969 -14.8694 -14.8694 -14.7426 -14.7426 -14.6891 -14.6891 2.7589 2.7589 2.8284 2.8284 3.4622 3.4622 3.5040 3.5040 8.5067 8.5067 9.1907 9.1907 9.8734 9.8734 10.2945 10.2945 k = 0.4722 0.3368-0.0000 ( 2436 PWs) bands (ev): -33.8306 -33.8306 -33.8214 -33.8214 -15.2227 -15.2227 -15.2144 -15.2144 -14.8962 -14.8962 -14.8692 -14.8692 -14.7446 -14.7446 -14.6911 -14.6911 2.7628 2.7628 2.8356 2.8356 3.4650 3.4650 3.5068 3.5068 8.5083 8.5083 9.1952 9.1952 9.8344 9.8344 10.2958 10.2958 k = 0.4667 0.3464-0.0000 ( 2434 PWs) bands (ev): -33.8304 -33.8304 -33.8214 -33.8214 -15.2229 -15.2229 -15.2132 -15.2132 -14.8953 -14.8953 -14.8690 -14.8690 -14.7470 -14.7470 -14.6933 -14.6933 2.7676 2.7676 2.8444 2.8444 3.4684 3.4684 3.5101 3.5101 8.5101 8.5101 9.2006 9.2006 9.7891 9.7891 10.2978 10.2978 k = 0.4611 0.3560-0.0000 ( 2436 PWs) bands (ev): -33.8302 -33.8302 -33.8213 -33.8213 -15.2230 -15.2230 -15.2120 -15.2120 -14.8943 -14.8943 -14.8687 -14.8687 -14.7497 -14.7497 -14.6959 -14.6959 2.7731 2.7731 2.8545 2.8545 3.4721 3.4721 3.5140 3.5140 8.5122 8.5122 9.2071 9.2071 9.7386 9.7386 10.3005 10.3005 k = 0.4556 0.3657-0.0000 ( 2436 PWs) bands (ev): -33.8300 -33.8300 -33.8212 -33.8212 -15.2231 -15.2231 -15.2106 -15.2106 -14.8932 -14.8932 -14.8684 -14.8684 -14.7528 -14.7528 -14.6989 -14.6989 2.7795 2.7795 2.8661 2.8661 3.4761 3.4761 3.5184 3.5184 8.5147 8.5147 9.2146 9.2146 9.6840 9.6840 10.3040 10.3040 k = 0.4500 0.3753-0.0000 ( 2424 PWs) bands (ev): -33.8297 -33.8297 -33.8211 -33.8211 -15.2230 -15.2230 -15.2092 -15.2092 -14.8918 -14.8918 -14.8680 -14.8680 -14.7562 -14.7562 -14.7022 -14.7022 2.7868 2.7868 2.8791 2.8791 3.4802 3.4802 3.5233 3.5233 8.5175 8.5175 9.2231 9.2231 9.6262 9.6262 10.3087 10.3087 k = 0.4444 0.3849-0.0000 ( 2422 PWs) bands (ev): -33.8294 -33.8294 -33.8211 -33.8211 -15.2229 -15.2229 -15.2077 -15.2077 -14.8904 -14.8904 -14.8675 -14.8675 -14.7600 -14.7600 -14.7058 -14.7058 2.7949 2.7949 2.8932 2.8932 3.4842 3.4842 3.5285 3.5285 8.5206 8.5206 9.2325 9.2325 9.5660 9.5660 10.3146 10.3146 k = 0.4389 0.3945-0.0000 ( 2426 PWs) bands (ev): -33.8291 -33.8291 -33.8210 -33.8210 -15.2229 -15.2229 -15.2062 -15.2062 -14.8889 -14.8889 -14.8669 -14.8669 -14.7641 -14.7641 -14.7097 -14.7097 2.8038 2.8038 2.9085 2.9085 3.4879 3.4879 3.5342 3.5342 8.5240 8.5240 9.2429 9.2429 9.5043 9.5043 10.3219 10.3219 k = 0.4333 0.4041-0.0000 ( 2426 PWs) bands (ev): -33.8288 -33.8288 -33.8209 -33.8209 -15.2227 -15.2227 -15.2047 -15.2047 -14.8873 -14.8873 -14.8662 -14.8662 -14.7684 -14.7684 -14.7139 -14.7139 2.8135 2.8135 2.9248 2.9248 3.4912 3.4912 3.5401 3.5401 8.5277 8.5277 9.2544 9.2544 9.4418 9.4418 10.3307 10.3307 k = 0.4278 0.4138-0.0000 ( 2418 PWs) bands (ev): -33.8284 -33.8284 -33.8208 -33.8208 -15.2225 -15.2225 -15.2032 -15.2031 -14.8856 -14.8856 -14.8654 -14.8654 -14.7728 -14.7728 -14.7182 -14.7182 2.8241 2.8241 2.9421 2.9421 3.4940 3.4940 3.5464 3.5464 8.5316 8.5316 9.2668 9.2668 9.3791 9.3791 10.3412 10.3412 k = 0.4222 0.4234-0.0000 ( 2422 PWs) bands (ev): -33.8280 -33.8280 -33.8208 -33.8208 -15.2223 -15.2223 -15.2016 -15.2016 -14.8839 -14.8839 -14.8646 -14.8646 -14.7775 -14.7775 -14.7228 -14.7228 2.8354 2.8354 2.9602 2.9602 3.4958 3.4958 3.5528 3.5528 8.5359 8.5359 9.2798 9.2798 9.3170 9.3170 10.3533 10.3533 k = 0.4167 0.4330-0.0000 ( 2430 PWs) bands (ev): -33.8276 -33.8276 -33.8207 -33.8207 -15.2221 -15.2221 -15.2001 -15.2001 -14.8821 -14.8821 -14.8635 -14.8635 -14.7823 -14.7823 -14.7275 -14.7275 2.8476 2.8476 2.9790 2.9790 3.4966 3.4966 3.5593 3.5593 8.5404 8.5404 9.2546 9.2546 9.2950 9.2950 10.3673 10.3673 k = 0.4111 0.4426-0.0000 ( 2414 PWs) bands (ev): -33.8272 -33.8272 -33.8206 -33.8206 -15.2218 -15.2218 -15.1986 -15.1986 -14.8803 -14.8803 -14.8623 -14.8623 -14.7870 -14.7870 -14.7323 -14.7323 2.8607 2.8607 2.9985 2.9985 3.4962 3.4962 3.5660 3.5660 8.5452 8.5452 9.1946 9.1946 9.3100 9.3100 10.3833 10.3833 k = 0.4056 0.4523-0.0000 ( 2422 PWs) bands (ev): -33.8268 -33.8268 -33.8206 -33.8206 -15.2216 -15.2216 -15.1972 -15.1972 -14.8786 -14.8786 -14.8609 -14.8609 -14.7920 -14.7920 -14.7373 -14.7373 2.8745 2.8745 3.0183 3.0183 3.4941 3.4941 3.5726 3.5726 8.5503 8.5503 9.1361 9.1361 9.3258 9.3258 10.4010 10.4010 k = 0.4000 0.4619-0.0000 ( 2426 PWs) bands (ev): -33.8264 -33.8264 -33.8205 -33.8205 -15.2214 -15.2214 -15.1958 -15.1958 -14.8768 -14.8768 -14.8593 -14.8593 -14.7969 -14.7969 -14.7423 -14.7423 2.8892 2.8892 3.0387 3.0387 3.4902 3.4902 3.5792 3.5792 8.5557 8.5557 9.0796 9.0796 9.3425 9.3425 10.4208 10.4208 k = 0.3944 0.4715-0.0000 ( 2418 PWs) bands (ev): -33.8260 -33.8260 -33.8205 -33.8205 -15.2212 -15.2212 -15.1945 -15.1945 -14.8751 -14.8751 -14.8575 -14.8575 -14.8018 -14.8018 -14.7472 -14.7472 2.9047 2.9047 3.0593 3.0593 3.4844 3.4844 3.5857 3.5857 8.5615 8.5615 9.0255 9.0255 9.3597 9.3597 10.4425 10.4425 k = 0.3889 0.4811-0.0000 ( 2426 PWs) bands (ev): -33.8256 -33.8256 -33.8205 -33.8205 -15.2210 -15.2210 -15.1933 -15.1933 -14.8735 -14.8735 -14.8556 -14.8556 -14.8067 -14.8067 -14.7521 -14.7521 2.9210 2.9210 3.0800 3.0800 3.4762 3.4762 3.5919 3.5919 8.5675 8.5675 8.9741 8.9741 9.3773 9.3773 10.4660 10.4660 k = 0.3833 0.4907-0.0000 ( 2422 PWs) bands (ev): -33.8251 -33.8251 -33.8205 -33.8205 -15.2208 -15.2208 -15.1921 -15.1921 -14.8719 -14.8719 -14.8535 -14.8535 -14.8113 -14.8113 -14.7568 -14.7568 2.9382 2.9382 3.1007 3.1007 3.4656 3.4656 3.5978 3.5978 8.5740 8.5740 8.9256 8.9256 9.3952 9.3952 10.4913 10.4913 k = 0.3778 0.5004-0.0000 ( 2422 PWs) bands (ev): -33.8247 -33.8247 -33.8205 -33.8205 -15.2207 -15.2207 -15.1911 -15.1911 -14.8703 -14.8703 -14.8514 -14.8514 -14.8158 -14.8158 -14.7614 -14.7614 2.9561 2.9561 3.1213 3.1213 3.4524 3.4524 3.6034 3.6034 8.5808 8.5808 8.8802 8.8802 9.4129 9.4129 10.5184 10.5184 k = 0.3722 0.5100-0.0000 ( 2426 PWs) bands (ev): -33.8243 -33.8243 -33.8206 -33.8206 -15.2206 -15.2206 -15.1903 -15.1903 -14.8687 -14.8687 -14.8492 -14.8492 -14.8202 -14.8202 -14.7658 -14.7658 2.9747 2.9747 3.1417 3.1417 3.4364 3.4364 3.6085 3.6085 8.5880 8.5880 8.8383 8.8383 9.4303 9.4303 10.5471 10.5471 k = 0.3667 0.5196-0.0000 ( 2424 PWs) bands (ev): -33.8239 -33.8239 -33.8207 -33.8207 -15.2205 -15.2205 -15.1895 -15.1895 -14.8672 -14.8672 -14.8470 -14.8470 -14.8241 -14.8241 -14.7699 -14.7699 2.9940 2.9940 3.1618 3.1618 3.4176 3.4176 3.6132 3.6132 8.5957 8.5957 8.7999 8.7999 9.4469 9.4469 10.5774 10.5774 k = 0.3611 0.5292-0.0000 ( 2420 PWs) bands (ev): -33.8235 -33.8235 -33.8208 -33.8208 -15.2204 -15.2204 -15.1888 -15.1888 -14.8656 -14.8656 -14.8450 -14.8450 -14.8278 -14.8278 -14.7736 -14.7736 3.0139 3.0139 3.1814 3.1814 3.3960 3.3960 3.6173 3.6173 8.6038 8.6038 8.7654 8.7654 9.4624 9.4624 10.6092 10.6092 k = 0.3556 0.5389-0.0000 ( 2427 PWs) bands (ev): -33.8231 -33.8231 -33.8209 -33.8209 -15.2204 -15.2204 -15.1884 -15.1884 -14.8643 -14.8643 -14.8431 -14.8431 -14.8311 -14.8311 -14.7768 -14.7768 3.0339 3.0339 3.2003 3.2003 3.3719 3.3719 3.6207 3.6207 8.6125 8.6125 8.7346 8.7346 9.4762 9.4762 10.6422 10.6422 k = 0.3500 0.5485-0.0000 ( 2427 PWs) bands (ev): -33.8227 -33.8227 -33.8211 -33.8211 -15.2204 -15.2204 -15.1880 -15.1880 -14.8630 -14.8630 -14.8415 -14.8415 -14.8338 -14.8338 -14.7795 -14.7795 3.0536 3.0536 3.2185 3.2185 3.3457 3.3457 3.6234 3.6234 8.6217 8.6217 8.7080 8.7080 9.4878 9.4878 10.6765 10.6765 k = 0.3444 0.5581-0.0000 ( 2427 PWs) bands (ev): -33.8224 -33.8224 -33.8213 -33.8213 -15.2204 -15.2204 -15.1877 -15.1877 -14.8620 -14.8620 -14.8403 -14.8403 -14.8359 -14.8359 -14.7815 -14.7815 3.0719 3.0719 3.2357 3.2357 3.3188 3.3188 3.6254 3.6254 8.6316 8.6316 8.6856 8.6856 9.4968 9.4968 10.7119 10.7119 k = 0.3389 0.5677-0.0000 ( 2433 PWs) bands (ev): -33.8221 -33.8221 -33.8215 -33.8215 -15.2204 -15.2204 -15.1876 -15.1876 -14.8613 -14.8613 -14.8395 -14.8395 -14.8373 -14.8373 -14.7827 -14.7827 3.0865 3.0865 3.2508 3.2508 3.2941 3.2941 3.6267 3.6267 8.6421 8.6421 8.6674 8.6674 9.5025 9.5025 10.7484 10.7484 k = 0.3333 0.5774-0.0000 ( 2433 PWs) bands (ev): -33.8218 -33.8218 -33.8218 -33.8218 -15.2204 -15.2204 -15.1876 -15.1876 -14.8611 -14.8611 -14.8391 -14.8391 -14.8379 -14.8379 -14.7832 -14.7832 3.0928 3.0928 3.2584 3.2584 3.2819 3.2819 3.6271 3.6271 8.6519 8.6519 8.6550 8.6550 9.5045 9.5045 10.7855 10.7866 k = 0.3333 0.5774-0.0000 ( 2433 PWs) bands (ev): -33.8218 -33.8218 -33.8218 -33.8218 -15.2204 -15.2204 -15.1876 -15.1876 -14.8611 -14.8611 -14.8391 -14.8391 -14.8379 -14.8379 -14.7832 -14.7832 3.0928 3.0928 3.2584 3.2584 3.2819 3.2819 3.6271 3.6271 8.6519 8.6519 8.6550 8.6550 9.5045 9.5045 10.7856 10.7866 k = 0.3277 0.5676-0.0000 ( 2433 PWs) bands (ev): -33.8221 -33.8221 -33.8215 -33.8215 -15.2204 -15.2204 -15.1876 -15.1876 -14.8613 -14.8613 -14.8395 -14.8395 -14.8373 -14.8373 -14.7827 -14.7827 3.0842 3.0842 3.2571 3.2571 3.2901 3.2901 3.6266 3.6266 8.6438 8.6438 8.6659 8.6659 9.5023 9.5023 10.7484 10.7484 k = 0.3220 0.5578-0.0000 ( 2433 PWs) bands (ev): -33.8224 -33.8224 -33.8212 -33.8212 -15.2204 -15.2204 -15.1877 -15.1877 -14.8619 -14.8619 -14.8402 -14.8402 -14.8360 -14.8360 -14.7815 -14.7815 3.0576 3.0576 3.2654 3.2654 3.3031 3.3031 3.6253 3.6253 8.6388 8.6388 8.6790 8.6790 9.4954 9.4954 10.7126 10.7126 k = 0.3164 0.5480-0.0000 ( 2429 PWs) bands (ev): -33.8228 -33.8228 -33.8210 -33.8210 -15.2203 -15.2203 -15.1878 -15.1878 -14.8628 -14.8628 -14.8412 -14.8412 -14.8339 -14.8339 -14.7796 -14.7796 3.0170 3.0170 3.2841 3.2841 3.3162 3.3162 3.6231 3.6231 8.6384 8.6384 8.6932 8.6932 9.4837 9.4837 10.6784 10.6784 k = 0.3107 0.5382-0.0000 ( 2421 PWs) bands (ev): -33.8233 -33.8233 -33.8208 -33.8208 -15.2202 -15.2202 -15.1879 -15.1879 -14.8639 -14.8639 -14.8424 -14.8424 -14.8314 -14.8314 -14.7771 -14.7771 2.9672 2.9672 3.3080 3.3080 3.3299 3.3299 3.6200 3.6200 8.6426 8.6426 8.7083 8.7083 9.4671 9.4671 10.6455 10.6455 k = 0.3051 0.5284-0.0000 ( 2417 PWs) bands (ev): -33.8238 -33.8238 -33.8207 -33.8207 -15.2200 -15.2200 -15.1881 -15.1881 -14.8650 -14.8650 -14.8435 -14.8435 -14.8285 -14.8285 -14.7742 -14.7742 2.9110 2.9110 3.3291 3.3291 3.3496 3.3496 3.6160 3.6160 8.6514 8.6514 8.7246 8.7246 9.4457 9.4457 10.6133 10.6133 k = 0.2994 0.5186-0.0000 ( 2421 PWs) bands (ev): -33.8243 -33.8243 -33.8206 -33.8206 -15.2198 -15.2198 -15.1881 -15.1881 -14.8663 -14.8663 -14.8446 -14.8446 -14.8253 -14.8253 -14.7709 -14.7709 2.8498 2.8498 3.3414 3.3414 3.3797 3.3797 3.6111 3.6111 8.6647 8.6647 8.7420 8.7420 9.4198 9.4198 10.5814 10.5814 k = 0.2938 0.5089-0.0000 ( 2417 PWs) bands (ev): -33.8249 -33.8249 -33.8205 -33.8205 -15.2196 -15.2196 -15.1881 -15.1881 -14.8676 -14.8676 -14.8453 -14.8453 -14.8218 -14.8218 -14.7673 -14.7673 2.7845 2.7845 3.3498 3.3498 3.4149 3.4149 3.6054 3.6054 8.6825 8.6825 8.7607 8.7607 9.3898 9.3898 10.5495 10.5495 k = 0.2881 0.4991-0.0000 ( 2421 PWs) bands (ev): -33.8255 -33.8255 -33.8205 -33.8205 -15.2193 -15.2193 -15.1880 -15.1880 -14.8690 -14.8690 -14.8459 -14.8459 -14.8180 -14.8180 -14.7635 -14.7635 2.7158 2.7158 3.3561 3.3561 3.4529 3.4529 3.5988 3.5988 8.7047 8.7047 8.7806 8.7806 9.3563 9.3563 10.5173 10.5173 k = 0.2825 0.4893-0.0000 ( 2423 PWs) bands (ev): -33.8262 -33.8262 -33.8205 -33.8205 -15.2189 -15.2189 -15.1876 -15.1876 -14.8704 -14.8704 -14.8460 -14.8460 -14.8141 -14.8141 -14.7595 -14.7595 2.6439 2.6439 3.3605 3.3605 3.4932 3.4932 3.5916 3.5916 8.7313 8.7313 8.8019 8.8019 9.3199 9.3199 10.4844 10.4844 k = 0.2768 0.4795-0.0000 ( 2419 PWs) bands (ev): -33.8270 -33.8270 -33.8205 -33.8205 -15.2185 -15.2185 -15.1871 -15.1871 -14.8718 -14.8718 -14.8457 -14.8457 -14.8099 -14.8099 -14.7553 -14.7553 2.5693 2.5693 3.3632 3.3632 3.5354 3.5354 3.5836 3.5836 8.7621 8.7621 8.8246 8.8246 9.2813 9.2813 10.4507 10.4507 k = 0.2712 0.4697-0.0000 ( 2423 PWs) bands (ev): -33.8277 -33.8277 -33.8206 -33.8206 -15.2180 -15.2180 -15.1864 -15.1864 -14.8733 -14.8733 -14.8451 -14.8451 -14.8057 -14.8057 -14.7511 -14.7511 2.4922 2.4922 3.3640 3.3640 3.5740 3.5740 3.5806 3.5806 8.7969 8.7969 8.8488 8.8488 9.2411 9.2411 10.4159 10.4159 k = 0.2655 0.4599-0.0000 ( 2415 PWs) bands (ev): -33.8286 -33.8286 -33.8208 -33.8208 -15.2175 -15.2175 -15.1853 -15.1853 -14.8747 -14.8747 -14.8441 -14.8441 -14.8012 -14.8012 -14.7467 -14.7467 2.4131 2.4131 3.3630 3.3630 3.5655 3.5655 3.6261 3.6261 8.8357 8.8357 8.8745 8.8745 9.2002 9.2002 10.3799 10.3799 k = 0.2599 0.4501-0.0000 ( 2423 PWs) bands (ev): -33.8295 -33.8295 -33.8210 -33.8210 -15.2169 -15.2169 -15.1841 -15.1841 -14.8760 -14.8760 -14.8427 -14.8427 -14.7967 -14.7967 -14.7424 -14.7424 2.3320 2.3320 3.3601 3.3601 3.5557 3.5557 3.6741 3.6741 8.8783 8.8783 8.9018 8.9018 9.1589 9.1589 10.3426 10.3426 k = 0.2542 0.4404-0.0000 ( 2427 PWs) bands (ev): -33.8304 -33.8304 -33.8212 -33.8212 -15.2164 -15.2164 -15.1825 -15.1825 -14.8773 -14.8773 -14.8410 -14.8410 -14.7921 -14.7921 -14.7380 -14.7380 2.2493 2.2493 3.3553 3.3553 3.5454 3.5454 3.7239 3.7239 8.9243 8.9243 8.9310 8.9310 9.1182 9.1182 10.3041 10.3041 k = 0.2486 0.4306-0.0000 ( 2427 PWs) bands (ev): -33.8314 -33.8314 -33.8215 -33.8215 -15.2158 -15.2158 -15.1805 -15.1805 -14.8784 -14.8784 -14.8390 -14.8390 -14.7874 -14.7874 -14.7336 -14.7336 2.1652 2.1652 3.3485 3.3485 3.5346 3.5346 3.7757 3.7757 8.9609 8.9609 8.9745 8.9745 9.0786 9.0786 10.2645 10.2645 k = 0.2429 0.4208-0.0000 ( 2419 PWs) bands (ev): -33.8324 -33.8324 -33.8218 -33.8218 -15.2151 -15.2151 -15.1782 -15.1782 -14.8793 -14.8793 -14.8366 -14.8366 -14.7825 -14.7825 -14.7291 -14.7291 2.0801 2.0801 3.3398 3.3398 3.5236 3.5236 3.8293 3.8293 8.9931 8.9931 9.0255 9.0255 9.0424 9.0424 10.2237 10.2237 k = 0.2373 0.4110-0.0000 ( 2415 PWs) bands (ev): -33.8335 -33.8335 -33.8222 -33.8222 -15.2145 -15.2145 -15.1756 -15.1756 -14.8800 -14.8800 -14.8340 -14.8340 -14.7776 -14.7776 -14.7247 -14.7247 1.9939 1.9939 3.3290 3.3290 3.5122 3.5122 3.8847 3.8847 9.0025 9.0025 9.0284 9.0284 9.0842 9.0842 10.1818 10.1818 k = 0.2316 0.4012-0.0000 ( 2415 PWs) bands (ev): -33.8346 -33.8346 -33.8226 -33.8226 -15.2139 -15.2139 -15.1727 -15.1727 -14.8805 -14.8805 -14.8311 -14.8311 -14.7727 -14.7727 -14.7203 -14.7203 1.9071 1.9071 3.3161 3.3161 3.5006 3.5006 3.9420 3.9420 8.9695 8.9695 9.0637 9.0637 9.1430 9.1430 10.1390 10.1390 k = 0.2260 0.3914-0.0000 ( 2415 PWs) bands (ev): -33.8357 -33.8357 -33.8230 -33.8230 -15.2132 -15.2132 -15.1694 -15.1694 -14.8808 -14.8808 -14.8279 -14.8279 -14.7677 -14.7677 -14.7159 -14.7159 1.8198 1.8198 3.3012 3.3012 3.4888 3.4888 4.0011 4.0011 8.9388 8.9388 9.1012 9.1012 9.2046 9.2046 10.0954 10.0954 k = 0.2203 0.3816-0.0000 ( 2423 PWs) bands (ev): -33.8369 -33.8369 -33.8235 -33.8235 -15.2127 -15.2127 -15.1659 -15.1659 -14.8808 -14.8808 -14.8246 -14.8246 -14.7628 -14.7628 -14.7115 -14.7115 1.7322 1.7322 3.2842 3.2842 3.4769 3.4769 4.0619 4.0619 8.9113 8.9113 9.1405 9.1405 9.2686 9.2686 10.0512 10.0512 k = 0.2147 0.3719-0.0000 ( 2425 PWs) bands (ev): -33.8382 -33.8382 -33.8240 -33.8240 -15.2121 -15.2121 -15.1621 -15.1621 -14.8805 -14.8805 -14.8210 -14.8210 -14.7577 -14.7577 -14.7072 -14.7072 1.6445 1.6445 3.2651 3.2651 3.4650 3.4650 4.1246 4.1246 8.8873 8.8873 9.1817 9.1817 9.3347 9.3347 10.0065 10.0065 k = 0.2090 0.3621-0.0000 ( 2425 PWs) bands (ev): -33.8394 -33.8394 -33.8246 -33.8246 -15.2116 -15.2116 -15.1579 -15.1579 -14.8799 -14.8799 -14.8172 -14.8172 -14.7527 -14.7527 -14.7029 -14.7029 1.5569 1.5569 3.2440 3.2440 3.4530 3.4530 4.1891 4.1891 8.8671 8.8671 9.2247 9.2247 9.4028 9.4028 9.9615 9.9615 k = 0.2034 0.3523-0.0000 ( 2425 PWs) bands (ev): -33.8407 -33.8407 -33.8252 -33.8252 -15.2110 -15.2110 -15.1536 -15.1536 -14.8790 -14.8790 -14.8132 -14.8132 -14.7476 -14.7476 -14.6987 -14.6987 1.4696 1.4696 3.2210 3.2210 3.4411 3.4411 4.2553 4.2553 8.8509 8.8509 9.2695 9.2695 9.4724 9.4724 9.9164 9.9164 k = 0.1977 0.3425-0.0000 ( 2421 PWs) bands (ev): -33.8420 -33.8420 -33.8259 -33.8259 -15.2106 -15.2106 -15.1490 -15.1490 -14.8778 -14.8778 -14.8089 -14.8089 -14.7425 -14.7425 -14.6945 -14.6945 1.3827 1.3827 3.1959 3.1959 3.4293 3.4293 4.3232 4.3232 8.8390 8.8390 9.3162 9.3162 9.5435 9.5435 9.8714 9.8714 k = 0.1921 0.3327-0.0000 ( 2421 PWs) bands (ev): -33.8434 -33.8434 -33.8265 -33.8265 -15.2102 -15.2102 -15.1443 -15.1443 -14.8762 -14.8762 -14.8045 -14.8045 -14.7374 -14.7374 -14.6904 -14.6904 1.2965 1.2965 3.1691 3.1691 3.4176 3.4176 4.3928 4.3928 8.8315 8.8315 9.3646 9.3646 9.6155 9.6155 9.8267 9.8267 k = 0.1864 0.3229-0.0000 ( 2433 PWs) bands (ev): -33.8447 -33.8447 -33.8273 -33.8273 -15.2100 -15.2100 -15.1394 -15.1394 -14.8745 -14.8745 -14.7998 -14.7998 -14.7324 -14.7324 -14.6863 -14.6863 1.2109 1.2109 3.1404 3.1404 3.4061 3.4061 4.4639 4.4639 8.8285 8.8285 9.4148 9.4148 9.6882 9.6882 9.7823 9.7823 k = 0.1808 0.3131-0.0000 ( 2429 PWs) bands (ev): -33.8461 -33.8461 -33.8280 -33.8280 -15.2098 -15.2098 -15.1344 -15.1344 -14.8723 -14.8723 -14.7950 -14.7950 -14.7273 -14.7273 -14.6823 -14.6823 1.1263 1.1263 3.1101 3.1101 3.3948 3.3948 4.5367 4.5367 8.8301 8.8301 9.4668 9.4668 9.7381 9.7381 9.7618 9.7618 k = 0.1751 0.3034-0.0000 ( 2433 PWs) bands (ev): -33.8475 -33.8475 -33.8288 -33.8288 -15.2096 -15.2096 -15.1293 -15.1293 -14.8698 -14.8698 -14.7900 -14.7900 -14.7223 -14.7223 -14.6783 -14.6783 1.0428 1.0428 3.0782 3.0782 3.3837 3.3837 4.6109 4.6109 8.8363 8.8363 9.5203 9.5203 9.6955 9.6955 9.8348 9.8348 k = 0.1695 0.2936-0.0000 ( 2433 PWs) bands (ev): -33.8489 -33.8489 -33.8295 -33.8295 -15.2096 -15.2096 -15.1241 -15.1241 -14.8670 -14.8670 -14.7849 -14.7849 -14.7172 -14.7172 -14.6744 -14.6744 0.9604 0.9604 3.0449 3.0449 3.3729 3.3729 4.6865 4.6865 8.8472 8.8472 9.5755 9.5755 9.6536 9.6536 9.9078 9.9078 k = 0.1638 0.2838-0.0000 ( 2433 PWs) bands (ev): -33.8503 -33.8503 -33.8303 -33.8303 -15.2097 -15.2097 -15.1189 -15.1189 -14.8640 -14.8640 -14.7796 -14.7796 -14.7121 -14.7121 -14.6705 -14.6705 0.8795 0.8795 3.0103 3.0103 3.3623 3.3623 4.7634 4.7634 8.8627 8.8627 9.6120 9.6120 9.6332 9.6332 9.9803 9.9803 k = 0.1582 0.2740-0.0000 ( 2433 PWs) bands (ev): -33.8518 -33.8518 -33.8311 -33.8311 -15.2099 -15.2099 -15.1137 -15.1137 -14.8606 -14.8606 -14.7742 -14.7742 -14.7071 -14.7071 -14.6667 -14.6667 0.7999 0.7999 2.9747 2.9747 3.3521 3.3521 4.8415 4.8415 8.8828 8.8828 9.5731 9.5731 9.6910 9.6910 10.0520 10.0520 k = 0.1525 0.2642-0.0000 ( 2427 PWs) bands (ev): -33.8532 -33.8532 -33.8320 -33.8320 -15.2102 -15.2102 -15.1085 -15.1085 -14.8571 -14.8571 -14.7686 -14.7686 -14.7020 -14.7020 -14.6628 -14.6628 0.7220 0.7220 2.9380 2.9380 3.3422 3.3422 4.9207 4.9207 8.9074 8.9074 9.5353 9.5353 9.7509 9.7509 10.1225 10.1225 k = 0.1469 0.2544-0.0000 ( 2435 PWs) bands (ev): -33.8546 -33.8546 -33.8328 -33.8328 -15.2106 -15.2106 -15.1034 -15.1034 -14.8533 -14.8533 -14.7630 -14.7630 -14.6970 -14.6970 -14.6591 -14.6591 0.6458 0.6458 2.9006 2.9006 3.3326 3.3326 5.0007 5.0007 8.9365 8.9365 9.4991 9.4991 9.8120 9.8120 10.1916 10.1917 k = 0.1412 0.2446-0.0000 ( 2443 PWs) bands (ev): -33.8560 -33.8560 -33.8337 -33.8337 -15.2112 -15.2112 -15.0984 -15.0984 -14.8494 -14.8494 -14.7573 -14.7573 -14.6921 -14.6921 -14.6554 -14.6554 0.5713 0.5713 2.8625 2.8625 3.3234 3.3234 5.0815 5.0815 8.9698 8.9698 9.4650 9.4650 9.8745 9.8745 10.2591 10.2591 k = 0.1356 0.2349-0.0000 ( 2439 PWs) bands (ev): -33.8574 -33.8574 -33.8345 -33.8345 -15.2118 -15.2118 -15.0935 -15.0935 -14.8453 -14.8453 -14.7516 -14.7516 -14.6870 -14.6870 -14.6516 -14.6516 0.4989 0.4989 2.8241 2.8241 3.3146 3.3146 5.1630 5.1630 9.0074 9.0074 9.4330 9.4330 9.9381 9.9381 10.3247 10.3247 k = 0.1299 0.2251-0.0000 ( 2441 PWs) bands (ev): -33.8588 -33.8588 -33.8353 -33.8353 -15.2125 -15.2125 -15.0887 -15.0887 -14.8411 -14.8411 -14.7459 -14.7459 -14.6821 -14.6821 -14.6479 -14.6479 0.4285 0.4285 2.7854 2.7854 3.3061 3.3061 5.2449 5.2449 9.0489 9.0489 9.4035 9.4035 10.0028 10.0028 10.3882 10.3882 k = 0.1243 0.2153-0.0000 ( 2441 PWs) bands (ev): -33.8601 -33.8601 -33.8361 -33.8361 -15.2132 -15.2132 -15.0841 -15.0841 -14.8367 -14.8367 -14.7402 -14.7402 -14.6771 -14.6771 -14.6442 -14.6442 0.3603 0.3603 2.7467 2.7467 3.2981 3.2981 5.3269 5.3269 9.0942 9.0942 9.3766 9.3766 10.0684 10.0684 10.4494 10.4494 k = 0.1186 0.2055-0.0000 ( 2445 PWs) bands (ev): -33.8614 -33.8614 -33.8370 -33.8370 -15.2141 -15.2141 -15.0796 -15.0796 -14.8324 -14.8324 -14.7346 -14.7346 -14.6722 -14.6722 -14.6405 -14.6405 0.2943 0.2943 2.7082 2.7082 3.2904 3.2904 5.4089 5.4089 9.1430 9.1430 9.3527 9.3527 10.1348 10.1348 10.4571 10.4572 k = 0.1130 0.1957-0.0000 ( 2445 PWs) bands (ev): -33.8627 -33.8627 -33.8378 -33.8378 -15.2150 -15.2150 -15.0753 -15.0753 -14.8281 -14.8281 -14.7291 -14.7291 -14.6674 -14.6674 -14.6367 -14.6367 0.2307 0.2307 2.6700 2.6700 3.2831 3.2831 5.4905 5.4905 9.1952 9.1952 9.3320 9.3320 10.2017 10.2017 10.3960 10.3960 k = 0.1073 0.1859-0.0000 ( 2445 PWs) bands (ev): -33.8640 -33.8640 -33.8386 -33.8386 -15.2160 -15.2160 -15.0712 -15.0712 -14.8238 -14.8238 -14.7237 -14.7237 -14.6626 -14.6626 -14.6329 -14.6329 0.1695 0.1695 2.6323 2.6323 3.2761 3.2761 5.5715 5.5715 9.2503 9.2503 9.3147 9.3147 10.2690 10.2690 10.3372 10.3372 k = 0.1017 0.1761-0.0000 ( 2437 PWs) bands (ev): -33.8652 -33.8652 -33.8394 -33.8394 -15.2170 -15.2170 -15.0672 -15.0672 -14.8195 -14.8195 -14.7185 -14.7185 -14.6579 -14.6579 -14.6290 -14.6290 0.1110 0.1110 2.5954 2.5954 3.2696 3.2696 5.6517 5.6517 9.3012 9.3012 9.3081 9.3081 10.2810 10.2810 10.3366 10.3366 k = 0.0960 0.1664-0.0000 ( 2429 PWs) bands (ev): -33.8664 -33.8664 -33.8401 -33.8401 -15.2180 -15.2180 -15.0635 -15.0635 -14.8153 -14.8153 -14.7134 -14.7134 -14.6532 -14.6532 -14.6252 -14.6252 0.0550 0.0550 2.5594 2.5594 3.2635 3.2635 5.7305 5.7305 9.2917 9.2917 9.3683 9.3683 10.2276 10.2276 10.4041 10.4041 k = 0.0904 0.1566-0.0000 ( 2429 PWs) bands (ev): -33.8675 -33.8675 -33.8408 -33.8408 -15.2191 -15.2191 -15.0600 -15.0600 -14.8113 -14.8113 -14.7086 -14.7086 -14.6487 -14.6487 -14.6213 -14.6213 0.0018 0.0018 2.5244 2.5244 3.2577 3.2577 5.8077 5.8077 9.2865 9.2865 9.4304 9.4304 10.1769 10.1769 10.4714 10.4714 k = 0.0847 0.1468-0.0000 ( 2437 PWs) bands (ev): -33.8686 -33.8686 -33.8416 -33.8416 -15.2202 -15.2202 -15.0568 -15.0568 -14.8074 -14.8074 -14.7041 -14.7041 -14.6444 -14.6444 -14.6174 -14.6174 -0.0487 -0.0487 2.4906 2.4906 3.2522 3.2522 5.8829 5.8829 9.2859 9.2859 9.4939 9.4939 10.1292 10.1292 10.5377 10.5472 k = 0.0791 0.1370-0.0000 ( 2441 PWs) bands (ev): -33.8697 -33.8697 -33.8423 -33.8423 -15.2213 -15.2213 -15.0537 -15.0537 -14.8038 -14.8038 -14.6999 -14.6999 -14.6403 -14.6403 -14.6136 -14.6136 -0.0963 -0.0963 2.4583 2.4583 3.2472 3.2472 5.9557 5.9557 9.2902 9.2902 9.5584 9.5584 10.0845 10.0845 10.5064 10.5064 k = 0.0734 0.1272-0.0000 ( 2433 PWs) bands (ev): -33.8706 -33.8706 -33.8429 -33.8429 -15.2223 -15.2223 -15.0508 -15.0508 -14.8003 -14.8003 -14.6959 -14.6959 -14.6362 -14.6362 -14.6097 -14.6097 -0.1409 -0.1409 2.4275 2.4275 3.2425 3.2425 6.0256 6.0256 9.2997 9.2997 9.6231 9.6231 10.0433 10.0433 10.4663 10.4663 k = 0.0678 0.1174-0.0000 ( 2429 PWs) bands (ev): -33.8716 -33.8716 -33.8435 -33.8435 -15.2234 -15.2234 -15.0482 -15.0482 -14.7970 -14.7970 -14.6923 -14.6923 -14.6323 -14.6323 -14.6059 -14.6059 -0.1824 -0.1824 2.3984 2.3984 3.2382 3.2382 6.0923 6.0923 9.3145 9.3145 9.6871 9.6871 10.0058 10.0058 10.4290 10.4290 k = 0.0621 0.1076-0.0000 ( 2429 PWs) bands (ev): -33.8724 -33.8724 -33.8441 -33.8441 -15.2243 -15.2243 -15.0458 -15.0458 -14.7939 -14.7939 -14.6889 -14.6889 -14.6286 -14.6286 -14.6022 -14.6022 -0.2210 -0.2210 2.3711 2.3711 3.2343 3.2343 6.1553 6.1553 9.3350 9.3350 9.7489 9.7489 9.9728 9.9728 10.3946 10.3946 k = 0.0565 0.0979-0.0000 ( 2441 PWs) bands (ev): -33.8732 -33.8732 -33.8446 -33.8446 -15.2254 -15.2254 -15.0437 -15.0437 -14.7912 -14.7912 -14.6860 -14.6860 -14.6252 -14.6252 -14.5987 -14.5987 -0.2563 -0.2563 2.3458 2.3458 3.2307 3.2307 6.2141 6.2141 9.3610 9.3610 9.8049 9.8049 9.9475 9.9475 10.3630 10.3630 k = 0.0508 0.0881-0.0000 ( 2443 PWs) bands (ev): -33.8739 -33.8739 -33.8451 -33.8451 -15.2263 -15.2263 -15.0417 -15.0417 -14.7886 -14.7886 -14.6833 -14.6833 -14.6221 -14.6221 -14.5954 -14.5954 -0.2885 -0.2885 2.3225 2.3225 3.2275 3.2275 6.2686 6.2686 9.3927 9.3927 9.8431 9.8431 9.9408 9.9408 10.3345 10.3345 k = 0.0452 0.0783-0.0000 ( 2443 PWs) bands (ev): -33.8746 -33.8746 -33.8455 -33.8455 -15.2271 -15.2271 -15.0400 -15.0400 -14.7863 -14.7863 -14.6809 -14.6809 -14.6191 -14.6191 -14.5922 -14.5922 -0.3174 -0.3174 2.3014 2.3014 3.2246 3.2246 6.3181 6.3181 9.4300 9.4300 9.8469 9.8469 9.9688 9.9688 10.3088 10.3088 k = 0.0395 0.0685-0.0000 ( 2447 PWs) bands (ev): -33.8752 -33.8752 -33.8459 -33.8459 -15.2278 -15.2278 -15.0385 -15.0385 -14.7843 -14.7843 -14.6789 -14.6789 -14.6165 -14.6165 -14.5894 -14.5894 -0.3431 -0.3431 2.2826 2.2826 3.2220 3.2220 6.3626 6.3626 9.4724 9.4724 9.8329 9.8329 10.0141 10.0141 10.2862 10.2862 k = 0.0339 0.0587-0.0000 ( 2445 PWs) bands (ev): -33.8757 -33.8757 -33.8463 -33.8463 -15.2284 -15.2284 -15.0371 -15.0371 -14.7826 -14.7826 -14.6771 -14.6771 -14.6142 -14.6142 -14.5868 -14.5868 -0.3654 -0.3654 2.2661 2.2661 3.2199 3.2199 6.4017 6.4017 9.5193 9.5193 9.8161 9.8161 10.0606 10.0606 10.2665 10.2665 k = 0.0282 0.0489-0.0000 ( 2447 PWs) bands (ev): -33.8761 -33.8761 -33.8466 -33.8466 -15.2290 -15.2290 -15.0360 -15.0360 -14.7811 -14.7811 -14.6756 -14.6756 -14.6122 -14.6122 -14.5845 -14.5845 -0.3843 -0.3843 2.2520 2.2520 3.2180 3.2180 6.4350 6.4350 9.5697 9.5697 9.8004 9.8004 10.1034 10.1034 10.2499 10.2499 k = 0.0226 0.0391-0.0000 ( 2451 PWs) bands (ev): -33.8765 -33.8765 -33.8468 -33.8468 -15.2295 -15.2295 -15.0351 -15.0351 -14.7799 -14.7799 -14.6744 -14.6744 -14.6106 -14.6106 -14.5827 -14.5827 -0.3998 -0.3998 2.2404 2.2404 3.2165 3.2165 6.4625 6.4625 9.6219 9.6219 9.7871 9.7871 10.1404 10.1404 10.2363 10.2363 k = 0.0169 0.0294-0.0000 ( 2451 PWs) bands (ev): -33.8768 -33.8768 -33.8470 -33.8470 -15.2298 -15.2298 -15.0344 -15.0344 -14.7790 -14.7790 -14.6735 -14.6735 -14.6093 -14.6093 -14.5812 -14.5812 -0.4119 -0.4119 2.2313 2.2313 3.2153 3.2153 6.4841 6.4841 9.6728 9.6728 9.7766 9.7766 10.1702 10.1702 10.2259 10.2259 k = 0.0113 0.0196-0.0000 ( 2435 PWs) bands (ev): -33.8769 -33.8769 -33.8472 -33.8472 -15.2301 -15.2301 -15.0338 -15.0338 -14.7782 -14.7782 -14.6728 -14.6728 -14.6083 -14.6083 -14.5800 -14.5800 -0.4205 -0.4205 2.2248 2.2248 3.2145 3.2145 6.4996 6.4996 9.7177 9.7177 9.7694 9.7694 10.1918 10.1918 10.2191 10.2191 k = 0.0056 0.0098-0.0000 ( 2431 PWs) bands (ev): -33.8770 -33.8770 -33.8472 -33.8472 -15.2302 -15.2302 -15.0335 -15.0335 -14.7778 -14.7778 -14.6723 -14.6723 -14.6077 -14.6077 -14.5793 -14.5793 -0.4257 -0.4257 2.2209 2.2209 3.2140 3.2140 6.5090 6.5090 9.7486 9.7486 9.7662 9.7662 10.2031 10.2031 10.2169 10.2169 k = 0.0000 0.0000 0.0000 ( 2431 PWs) bands (ev): -33.8771 -33.8771 -33.8473 -33.8473 -15.2303 -15.2303 -15.0334 -15.0334 -14.7777 -14.7777 -14.6722 -14.6722 -14.6075 -14.6075 -14.5791 -14.5791 -0.4275 -0.4275 2.2196 2.2196 3.2138 3.2138 6.5121 6.5121 9.7570 9.7570 9.7683 9.7683 10.2054 10.2054 10.2177 10.2177 k = 0.0000 0.0000 0.0000 ( 2431 PWs) bands (ev): -33.8771 -33.8771 -33.8473 -33.8473 -15.2303 -15.2303 -15.0334 -15.0334 -14.7777 -14.7777 -14.6722 -14.6722 -14.6075 -14.6075 -14.5791 -14.5791 -0.4275 -0.4275 2.2196 2.2196 3.2138 3.2138 6.5121 6.5121 9.7570 9.7570 9.7683 9.7683 10.2054 10.2054 10.2177 10.2177 k = 0.0000 0.0000 0.0111 ( 2431 PWs) bands (ev): -33.8771 -33.8771 -33.8473 -33.8473 -15.2301 -15.2301 -15.0335 -15.0335 -14.7776 -14.7776 -14.6723 -14.6723 -14.6075 -14.6075 -14.5791 -14.5791 -0.4260 -0.4260 2.2111 2.2111 3.2225 3.2225 6.5097 6.5097 9.7568 9.7568 9.7682 9.7682 10.2043 10.2043 10.2166 10.2166 k = 0.0000 0.0000 0.0222 ( 2437 PWs) bands (ev): -33.8770 -33.8770 -33.8474 -33.8474 -15.2296 -15.2296 -15.0340 -15.0340 -14.7774 -14.7774 -14.6728 -14.6728 -14.6074 -14.6074 -14.5792 -14.5792 -0.4216 -0.4216 2.1866 2.1866 3.2477 3.2477 6.5023 6.5023 9.7564 9.7564 9.7677 9.7677 10.2012 10.2012 10.2135 10.2135 k = 0.0000 0.0000 0.0333 ( 2437 PWs) bands (ev): -33.8768 -33.8768 -33.8475 -33.8475 -15.2286 -15.2286 -15.0348 -15.0348 -14.7771 -14.7771 -14.6734 -14.6734 -14.6073 -14.6073 -14.5793 -14.5793 -0.4143 -0.4143 2.1482 2.1482 3.2873 3.2873 6.4901 6.4901 9.7556 9.7556 9.7669 9.7669 10.1961 10.1961 10.2083 10.2083 k = 0.0000 0.0000 0.0444 ( 2449 PWs) bands (ev): -33.8767 -33.8767 -33.8477 -33.8477 -15.2272 -15.2272 -15.0359 -15.0359 -14.7767 -14.7767 -14.6744 -14.6744 -14.6072 -14.6072 -14.5795 -14.5795 -0.4041 -0.4041 2.0987 2.0987 3.3385 3.3385 6.4731 6.4731 9.7546 9.7546 9.7658 9.7658 10.1890 10.1890 10.2011 10.2011 k = 0.0000 0.0000 0.0555 ( 2449 PWs) bands (ev): -33.8764 -33.8764 -33.8480 -33.8480 -15.2255 -15.2255 -15.0372 -15.0372 -14.7761 -14.7761 -14.6755 -14.6755 -14.6070 -14.6070 -14.5798 -14.5798 -0.3910 -0.3910 2.0407 2.0407 3.3988 3.3988 6.4513 6.4513 9.7535 9.7535 9.7646 9.7646 10.1801 10.1801 10.1921 10.1921 k = 0.0000 0.0000 0.0666 ( 2449 PWs) bands (ev): -33.8761 -33.8761 -33.8482 -33.8482 -15.2232 -15.2232 -15.0389 -15.0389 -14.7753 -14.7753 -14.6770 -14.6770 -14.6067 -14.6067 -14.5801 -14.5801 -0.3750 -0.3750 1.9763 1.9763 3.4660 3.4660 6.4249 6.4249 9.7523 9.7523 9.7634 9.7634 10.1693 10.1694 10.1813 10.1813 k = 0.0000 0.0000 0.0777 ( 2443 PWs) bands (ev): -33.8758 -33.8758 -33.8486 -33.8486 -15.2207 -15.2207 -15.0408 -15.0408 -14.7744 -14.7744 -14.6786 -14.6786 -14.6064 -14.6064 -14.5805 -14.5805 -0.3562 -0.3562 1.9072 1.9072 3.5384 3.5384 6.3940 6.3940 9.7510 9.7510 9.7621 9.7621 10.1571 10.1571 10.1689 10.1689 k = 0.0000 0.0000 0.0888 ( 2443 PWs) bands (ev): -33.8754 -33.8754 -33.8490 -33.8490 -15.2178 -15.2178 -15.0430 -15.0430 -14.7734 -14.7734 -14.6805 -14.6805 -14.6060 -14.6060 -14.5809 -14.5809 -0.3345 -0.3345 1.8349 1.8349 3.6147 3.6147 6.3586 6.3586 9.7499 9.7499 9.7608 9.7608 10.1434 10.1434 10.1552 10.1552 k = 0.0000 0.0000 0.0999 ( 2437 PWs) bands (ev): -33.8750 -33.8750 -33.8494 -33.8494 -15.2146 -15.2146 -15.0456 -15.0456 -14.7722 -14.7722 -14.6826 -14.6826 -14.6055 -14.6055 -14.5813 -14.5813 -0.3100 -0.3100 1.7601 1.7601 3.6941 3.6941 6.3188 6.3188 9.7490 9.7490 9.7598 9.7598 10.1285 10.1285 10.1401 10.1401 k = 0.0000 0.0000 0.1110 ( 2437 PWs) bands (ev): -33.8745 -33.8745 -33.8499 -33.8499 -15.2110 -15.2110 -15.0484 -15.0484 -14.7709 -14.7709 -14.6849 -14.6849 -14.6051 -14.6051 -14.5817 -14.5817 -0.2827 -0.2827 1.6837 1.6837 3.7757 3.7757 6.2749 6.2749 9.7483 9.7483 9.7591 9.7591 10.1126 10.1126 10.1240 10.1240 k = 0.0000 0.0000 0.1221 ( 2437 PWs) bands (ev): -33.8739 -33.8739 -33.8504 -33.8504 -15.2072 -15.2072 -15.0515 -15.0515 -14.7695 -14.7695 -14.6873 -14.6873 -14.6046 -14.6046 -14.5823 -14.5823 -0.2527 -0.2527 1.6062 1.6062 3.8591 3.8591 6.2271 6.2271 9.7481 9.7481 9.7587 9.7587 10.0957 10.0957 10.1070 10.1070 k = 0.0000 0.0000 0.1332 ( 2449 PWs) bands (ev): -33.8734 -33.8734 -33.8510 -33.8510 -15.2030 -15.2030 -15.0549 -15.0549 -14.7680 -14.7680 -14.6900 -14.6900 -14.6040 -14.6040 -14.5830 -14.5830 -0.2200 -0.2200 1.5281 1.5281 3.9439 3.9439 6.1751 6.1751 9.7482 9.7482 9.7588 9.7588 10.0779 10.0779 10.0891 10.0891 k = 0.0000 0.0000 0.1443 ( 2455 PWs) bands (ev): -33.8728 -33.8728 -33.8517 -33.8517 -15.1986 -15.1986 -15.0586 -15.0586 -14.7664 -14.7664 -14.6928 -14.6928 -14.6034 -14.6034 -14.5835 -14.5835 -0.1847 -0.1847 1.4496 1.4496 4.0298 4.0298 6.1198 6.1198 9.7490 9.7490 9.7595 9.7595 10.0597 10.0597 10.0708 10.0708 k = 0.0000 0.0000 0.1554 ( 2455 PWs) bands (ev): -33.8721 -33.8721 -33.8523 -33.8523 -15.1939 -15.1939 -15.0625 -15.0625 -14.7646 -14.7646 -14.6957 -14.6957 -14.6028 -14.6028 -14.5842 -14.5842 -0.1468 -0.1468 1.3711 1.3711 4.1165 4.1165 6.0611 6.0611 9.7504 9.7504 9.7608 9.7608 10.0411 10.0411 10.0521 10.0521 k = 0.0000 0.0000 0.1665 ( 2455 PWs) bands (ev): -33.8714 -33.8714 -33.8530 -33.8530 -15.1890 -15.1890 -15.0667 -15.0667 -14.7626 -14.7626 -14.6987 -14.6987 -14.6022 -14.6022 -14.5848 -14.5848 -0.1063 -0.1063 1.2928 1.2928 4.2038 4.2038 5.9992 5.9992 9.7525 9.7525 9.7628 9.7628 10.0223 10.0223 10.0331 10.0331 k = 0.0000 0.0000 0.1777 ( 2461 PWs) bands (ev): -33.8707 -33.8707 -33.8537 -33.8537 -15.1838 -15.1838 -15.0711 -15.0711 -14.7606 -14.7606 -14.7018 -14.7018 -14.6015 -14.6015 -14.5855 -14.5855 -0.0633 -0.0633 1.2150 1.2150 4.2915 4.2915 5.9343 5.9343 9.7554 9.7554 9.7656 9.7656 10.0034 10.0034 10.0141 10.0141 k = 0.0000 0.0000 0.1888 ( 2461 PWs) bands (ev): -33.8700 -33.8700 -33.8545 -33.8545 -15.1785 -15.1785 -15.0758 -15.0758 -14.7584 -14.7584 -14.7050 -14.7050 -14.6008 -14.6008 -14.5863 -14.5863 -0.0178 -0.0178 1.1377 1.1377 4.3795 4.3795 5.8666 5.8666 9.7591 9.7591 9.7693 9.7693 9.9845 9.9845 9.9951 9.9951 k = 0.0000 0.0000 0.1999 ( 2461 PWs) bands (ev): -33.8692 -33.8692 -33.8553 -33.8553 -15.1730 -15.1730 -15.0806 -15.0806 -14.7562 -14.7562 -14.7082 -14.7082 -14.6001 -14.6001 -14.5869 -14.5869 0.0301 0.0301 1.0611 1.0611 4.4677 4.4677 5.7963 5.7963 9.7638 9.7638 9.7739 9.7739 9.9660 9.9660 9.9765 9.9765 k = 0.0000 0.0000 0.2110 ( 2449 PWs) bands (ev): -33.8683 -33.8683 -33.8561 -33.8561 -15.1672 -15.1672 -15.0856 -15.0856 -14.7538 -14.7538 -14.7114 -14.7114 -14.5993 -14.5993 -14.5877 -14.5877 0.0803 0.0803 0.9856 0.9856 4.5560 4.5560 5.7236 5.7236 9.7694 9.7694 9.7795 9.7795 9.9477 9.9477 9.9581 9.9581 k = 0.0000 0.0000 0.2221 ( 2450 PWs) bands (ev): -33.8675 -33.8675 -33.8569 -33.8569 -15.1614 -15.1614 -15.0909 -15.0909 -14.7512 -14.7512 -14.7147 -14.7147 -14.5985 -14.5985 -14.5885 -14.5885 0.1327 0.1327 0.9110 0.9110 4.6441 4.6441 5.6487 5.6487 9.7759 9.7759 9.7860 9.7860 9.9298 9.9298 9.9401 9.9401 k = 0.0000 0.0000 0.2332 ( 2450 PWs) bands (ev): -33.8667 -33.8667 -33.8578 -33.8578 -15.1555 -15.1555 -15.0963 -15.0963 -14.7486 -14.7486 -14.7180 -14.7180 -14.5977 -14.5977 -14.5893 -14.5893 0.1874 0.1874 0.8375 0.8375 4.7320 4.7320 5.5719 5.5719 9.7835 9.7835 9.7935 9.7935 9.9124 9.9124 9.9226 9.9226 k = 0.0000 0.0000 0.2443 ( 2450 PWs) bands (ev): -33.8658 -33.8658 -33.8586 -33.8586 -15.1495 -15.1495 -15.1019 -15.1019 -14.7459 -14.7459 -14.7213 -14.7213 -14.5969 -14.5969 -14.5901 -14.5901 0.2441 0.2441 0.7653 0.7653 4.8196 4.8196 5.4932 5.4932 9.7921 9.7921 9.8021 9.8021 9.8957 9.8957 9.9058 9.9058 k = 0.0000 0.0000 0.2554 ( 2450 PWs) bands (ev): -33.8649 -33.8649 -33.8595 -33.8595 -15.1435 -15.1435 -15.1076 -15.1076 -14.7431 -14.7431 -14.7246 -14.7246 -14.5960 -14.5960 -14.5909 -14.5909 0.3029 0.3029 0.6944 0.6944 4.9067 4.9067 5.4130 5.4130 9.8017 9.8017 9.8117 9.8117 9.8796 9.8796 9.8898 9.8898 k = 0.0000 0.0000 0.2665 ( 2438 PWs) bands (ev): -33.8640 -33.8640 -33.8604 -33.8604 -15.1373 -15.1373 -15.1133 -15.1133 -14.7402 -14.7402 -14.7277 -14.7277 -14.5952 -14.5952 -14.5918 -14.5918 0.3637 0.3637 0.6250 0.6250 4.9934 4.9934 5.3314 5.3314 9.8123 9.8123 9.8223 9.8223 9.8644 9.8644 9.8745 9.8745 k = 0.0000 0.0000 0.2776 ( 2438 PWs) bands (ev): -33.8631 -33.8631 -33.8613 -33.8613 -15.1313 -15.1313 -15.1192 -15.1192 -14.7372 -14.7372 -14.7309 -14.7309 -14.5943 -14.5943 -14.5926 -14.5926 0.4264 0.4264 0.5572 0.5572 5.0793 5.0793 5.2484 5.2484 9.8239 9.8239 9.8339 9.8339 9.8500 9.8500 9.8600 9.8600 k = 0.0000 0.0000 0.2887 ( 2438 PWs) bands (ev): -33.8622 -33.8622 -33.8622 -33.8622 -15.1252 -15.1252 -15.1252 -15.1252 -14.7341 -14.7341 -14.7341 -14.7341 -14.5935 -14.5935 -14.5935 -14.5935 0.4909 0.4909 0.4909 0.4909 5.1644 5.1644 5.1644 5.1644 9.8365 9.8365 9.8365 9.8365 9.8465 9.8465 9.8465 9.8465 k = 0.0000 0.0000 0.2887 ( 2438 PWs) bands (ev): -33.8622 -33.8622 -33.8622 -33.8622 -15.1252 -15.1252 -15.1252 -15.1252 -14.7341 -14.7341 -14.7341 -14.7341 -14.5935 -14.5935 -14.5935 -14.5935 0.4909 0.4909 0.4909 0.4909 5.1644 5.1644 5.1644 5.1644 9.8365 9.8365 9.8365 9.8365 9.8465 9.8465 9.8465 9.8465 k = 0.0098 0.0057 0.2887 ( 2438 PWs) bands (ev): -33.8622 -33.8622 -33.8622 -33.8622 -15.1253 -15.1253 -15.1253 -15.1253 -14.7342 -14.7342 -14.7342 -14.7342 -14.5937 -14.5937 -14.5937 -14.5937 0.4925 0.4925 0.4925 0.4925 5.1634 5.1634 5.1634 5.1634 9.8339 9.8339 9.8339 9.8339 9.8456 9.8456 9.8456 9.8456 k = 0.0196 0.0113 0.2887 ( 2434 PWs) bands (ev): -33.8621 -33.8621 -33.8621 -33.8621 -15.1254 -15.1254 -15.1254 -15.1254 -14.7346 -14.7346 -14.7346 -14.7346 -14.5942 -14.5942 -14.5942 -14.5942 0.4971 0.4971 0.4971 0.4971 5.1604 5.1604 5.1604 5.1604 9.8217 9.8217 9.8217 9.8217 9.8478 9.8478 9.8478 9.8478 k = 0.0294 0.0170 0.2887 ( 2438 PWs) bands (ev): -33.8619 -33.8619 -33.8619 -33.8619 -15.1255 -15.1255 -15.1255 -15.1255 -14.7352 -14.7352 -14.7352 -14.7352 -14.5952 -14.5952 -14.5952 -14.5952 0.5048 0.5048 0.5048 0.5048 5.1555 5.1555 5.1555 5.1555 9.7995 9.7995 9.7995 9.7995 9.8539 9.8539 9.8539 9.8539 k = 0.0392 0.0226 0.2887 ( 2434 PWs) bands (ev): -33.8617 -33.8617 -33.8617 -33.8617 -15.1258 -15.1258 -15.1258 -15.1258 -14.7361 -14.7361 -14.7361 -14.7361 -14.5966 -14.5966 -14.5966 -14.5966 0.5155 0.5155 0.5155 0.5155 5.1486 5.1486 5.1486 5.1486 9.7696 9.7696 9.7696 9.7696 9.8630 9.8630 9.8630 9.8630 k = 0.0490 0.0283 0.2887 ( 2434 PWs) bands (ev): -33.8614 -33.8614 -33.8614 -33.8614 -15.1261 -15.1261 -15.1261 -15.1261 -14.7373 -14.7373 -14.7373 -14.7373 -14.5983 -14.5983 -14.5983 -14.5983 0.5293 0.5293 0.5293 0.5293 5.1396 5.1396 5.1396 5.1396 9.7333 9.7333 9.7333 9.7333 9.8748 9.8748 9.8748 9.8748 k = 0.0588 0.0340 0.2887 ( 2438 PWs) bands (ev): -33.8610 -33.8610 -33.8610 -33.8610 -15.1265 -15.1265 -15.1265 -15.1265 -14.7387 -14.7387 -14.7387 -14.7387 -14.6003 -14.6003 -14.6003 -14.6003 0.5460 0.5460 0.5460 0.5460 5.1287 5.1287 5.1287 5.1287 9.6920 9.6920 9.6920 9.6920 9.8893 9.8893 9.8893 9.8893 k = 0.0686 0.0396 0.2887 ( 2440 PWs) bands (ev): -33.8606 -33.8606 -33.8606 -33.8606 -15.1270 -15.1270 -15.1270 -15.1270 -14.7404 -14.7404 -14.7404 -14.7404 -14.6027 -14.6027 -14.6027 -14.6027 0.5658 0.5658 0.5658 0.5658 5.1157 5.1157 5.1157 5.1157 9.6471 9.6471 9.6471 9.6471 9.9062 9.9062 9.9062 9.9062 k = 0.0784 0.0453 0.2887 ( 2434 PWs) bands (ev): -33.8601 -33.8601 -33.8601 -33.8601 -15.1276 -15.1276 -15.1276 -15.1276 -14.7423 -14.7423 -14.7423 -14.7423 -14.6053 -14.6053 -14.6053 -14.6053 0.5884 0.5884 0.5884 0.5884 5.1008 5.1008 5.1008 5.1008 9.5997 9.5997 9.5997 9.5997 9.9257 9.9257 9.9257 9.9257 k = 0.0882 0.0509 0.2887 ( 2430 PWs) bands (ev): -33.8595 -33.8595 -33.8595 -33.8595 -15.1282 -15.1282 -15.1282 -15.1282 -14.7445 -14.7445 -14.7445 -14.7445 -14.6082 -14.6082 -14.6082 -14.6082 0.6140 0.6140 0.6140 0.6140 5.0839 5.0839 5.0839 5.0839 9.5506 9.5506 9.5506 9.5506 9.9476 9.9476 9.9476 9.9476 k = 0.0980 0.0566 0.2887 ( 2430 PWs) bands (ev): -33.8589 -33.8589 -33.8589 -33.8589 -15.1290 -15.1290 -15.1290 -15.1290 -14.7470 -14.7470 -14.7470 -14.7470 -14.6114 -14.6114 -14.6114 -14.6114 0.6424 0.6424 0.6424 0.6424 5.0649 5.0649 5.0649 5.0649 9.5009 9.5009 9.5009 9.5009 9.9718 9.9718 9.9718 9.9718 k = 0.1078 0.0623 0.2887 ( 2432 PWs) bands (ev): -33.8583 -33.8583 -33.8583 -33.8583 -15.1298 -15.1298 -15.1298 -15.1298 -14.7497 -14.7497 -14.7497 -14.7497 -14.6147 -14.6147 -14.6147 -14.6147 0.6736 0.6736 0.6736 0.6736 5.0440 5.0440 5.0440 5.0440 9.4511 9.4511 9.4511 9.4511 9.9982 9.9982 9.9982 9.9982 k = 0.1176 0.0679 0.2887 ( 2428 PWs) bands (ev): -33.8575 -33.8575 -33.8575 -33.8575 -15.1308 -15.1308 -15.1308 -15.1308 -14.7526 -14.7526 -14.7526 -14.7526 -14.6183 -14.6183 -14.6183 -14.6183 0.7075 0.7075 0.7075 0.7075 5.0210 5.0210 5.0210 5.0210 9.4019 9.4019 9.4019 9.4019 10.0268 10.0268 10.0268 10.0268 k = 0.1275 0.0736 0.2887 ( 2412 PWs) bands (ev): -33.8567 -33.8567 -33.8567 -33.8567 -15.1318 -15.1318 -15.1318 -15.1318 -14.7558 -14.7558 -14.7558 -14.7558 -14.6219 -14.6219 -14.6219 -14.6219 0.7441 0.7441 0.7441 0.7441 4.9961 4.9961 4.9961 4.9961 9.3538 9.3538 9.3538 9.3538 10.0575 10.0575 10.0575 10.0575 k = 0.1373 0.0792 0.2887 ( 2412 PWs) bands (ev): -33.8559 -33.8559 -33.8559 -33.8559 -15.1331 -15.1331 -15.1331 -15.1331 -14.7593 -14.7593 -14.7593 -14.7593 -14.6257 -14.6257 -14.6257 -14.6257 0.7832 0.7832 0.7832 0.7832 4.9692 4.9692 4.9692 4.9692 9.3071 9.3071 9.3071 9.3071 10.0900 10.0900 10.0900 10.0900 k = 0.1471 0.0849 0.2887 ( 2414 PWs) bands (ev): -33.8551 -33.8551 -33.8551 -33.8551 -15.1344 -15.1344 -15.1344 -15.1344 -14.7630 -14.7630 -14.7630 -14.7630 -14.6296 -14.6296 -14.6296 -14.6296 0.8249 0.8249 0.8249 0.8249 4.9404 4.9404 4.9404 4.9404 9.2622 9.2622 9.2622 9.2622 10.1243 10.1243 10.1243 10.1243 k = 0.1569 0.0906 0.2887 ( 2408 PWs) bands (ev): -33.8542 -33.8542 -33.8542 -33.8542 -15.1359 -15.1359 -15.1359 -15.1359 -14.7669 -14.7669 -14.7669 -14.7669 -14.6335 -14.6335 -14.6335 -14.6335 0.8689 0.8689 0.8689 0.8689 4.9098 4.9098 4.9098 4.9098 9.2191 9.2191 9.2191 9.2191 10.1601 10.1601 10.1601 10.1601 k = 0.1667 0.0962 0.2887 ( 2416 PWs) bands (ev): -33.8532 -33.8532 -33.8532 -33.8532 -15.1376 -15.1376 -15.1376 -15.1376 -14.7710 -14.7710 -14.7710 -14.7710 -14.6374 -14.6374 -14.6374 -14.6374 0.9153 0.9153 0.9153 0.9153 4.8773 4.8773 4.8773 4.8773 9.1781 9.1781 9.1781 9.1781 10.1973 10.1973 10.1973 10.1973 k = 0.1765 0.1019 0.2887 ( 2412 PWs) bands (ev): -33.8523 -33.8523 -33.8523 -33.8523 -15.1394 -15.1394 -15.1394 -15.1394 -14.7753 -14.7753 -14.7753 -14.7753 -14.6413 -14.6413 -14.6413 -14.6413 0.9640 0.9640 0.9640 0.9640 4.8430 4.8430 4.8430 4.8430 9.1393 9.1393 9.1393 9.1393 10.2356 10.2356 10.2356 10.2356 k = 0.1863 0.1075 0.2887 ( 2410 PWs) bands (ev): -33.8512 -33.8512 -33.8512 -33.8512 -15.1413 -15.1413 -15.1413 -15.1413 -14.7798 -14.7798 -14.7798 -14.7798 -14.6452 -14.6452 -14.6452 -14.6452 1.0148 1.0148 1.0148 1.0148 4.8070 4.8070 4.8070 4.8070 9.1027 9.1027 9.1027 9.1027 10.2748 10.2748 10.2748 10.2748 k = 0.1961 0.1132 0.2887 ( 2414 PWs) bands (ev): -33.8502 -33.8502 -33.8502 -33.8502 -15.1435 -15.1435 -15.1435 -15.1435 -14.7844 -14.7844 -14.7844 -14.7844 -14.6490 -14.6490 -14.6490 -14.6490 1.0677 1.0677 1.0677 1.0677 4.7694 4.7694 4.7694 4.7694 9.0682 9.0682 9.0682 9.0682 10.3146 10.3146 10.3146 10.3146 k = 0.2059 0.1189 0.2887 ( 2410 PWs) bands (ev): -33.8492 -33.8492 -33.8492 -33.8492 -15.1457 -15.1457 -15.1457 -15.1457 -14.7892 -14.7892 -14.7892 -14.7892 -14.6528 -14.6528 -14.6528 -14.6528 1.1226 1.1226 1.1226 1.1226 4.7302 4.7302 4.7302 4.7302 9.0357 9.0357 9.0357 9.0357 10.3547 10.3547 10.3547 10.3547 k = 0.2157 0.1245 0.2887 ( 2414 PWs) bands (ev): -33.8481 -33.8481 -33.8481 -33.8481 -15.1482 -15.1482 -15.1482 -15.1482 -14.7940 -14.7940 -14.7940 -14.7940 -14.6564 -14.6564 -14.6564 -14.6564 1.1793 1.1793 1.1793 1.1793 4.6895 4.6895 4.6895 4.6895 9.0052 9.0052 9.0052 9.0052 10.3947 10.3947 10.3947 10.3947 k = 0.2255 0.1302 0.2887 ( 2414 PWs) bands (ev): -33.8470 -33.8470 -33.8470 -33.8470 -15.1508 -15.1508 -15.1508 -15.1508 -14.7989 -14.7989 -14.7989 -14.7989 -14.6600 -14.6600 -14.6600 -14.6600 1.2378 1.2378 1.2378 1.2378 4.6474 4.6474 4.6474 4.6474 8.9765 8.9765 8.9765 8.9765 10.4342 10.4342 10.4342 10.4342 k = 0.2353 0.1358 0.2887 ( 2418 PWs) bands (ev): -33.8459 -33.8459 -33.8459 -33.8459 -15.1536 -15.1536 -15.1536 -15.1536 -14.8038 -14.8038 -14.8038 -14.8038 -14.6634 -14.6634 -14.6634 -14.6634 1.2979 1.2979 1.2979 1.2979 4.6039 4.6039 4.6039 4.6039 8.9493 8.9493 8.9493 8.9493 10.4728 10.4728 10.4728 10.4729 k = 0.2451 0.1415 0.2887 ( 2410 PWs) bands (ev): -33.8448 -33.8448 -33.8448 -33.8448 -15.1566 -15.1566 -15.1566 -15.1566 -14.8087 -14.8087 -14.8087 -14.8087 -14.6667 -14.6667 -14.6667 -14.6667 1.3595 1.3595 1.3595 1.3595 4.5594 4.5594 4.5594 4.5594 8.9235 8.9235 8.9235 8.9235 10.5103 10.5103 10.5103 10.5103 k = 0.2549 0.1472 0.2887 ( 2410 PWs) bands (ev): -33.8437 -33.8437 -33.8437 -33.8437 -15.1597 -15.1597 -15.1597 -15.1597 -14.8135 -14.8135 -14.8135 -14.8135 -14.6699 -14.6699 -14.6699 -14.6699 1.4226 1.4226 1.4226 1.4226 4.5136 4.5136 4.5136 4.5136 8.8988 8.8988 8.8988 8.8988 10.5459 10.5459 10.5459 10.5459 k = 0.2647 0.1528 0.2887 ( 2424 PWs) bands (ev): -33.8426 -33.8426 -33.8426 -33.8426 -15.1630 -15.1630 -15.1630 -15.1630 -14.8183 -14.8183 -14.8183 -14.8183 -14.6731 -14.6731 -14.6731 -14.6731 1.4869 1.4869 1.4869 1.4869 4.4668 4.4668 4.4668 4.4668 8.8750 8.8750 8.8750 8.8750 10.5793 10.5793 10.5793 10.5793 k = 0.2745 0.1585 0.2887 ( 2420 PWs) bands (ev): -33.8415 -33.8415 -33.8415 -33.8415 -15.1664 -15.1664 -15.1664 -15.1664 -14.8230 -14.8230 -14.8230 -14.8230 -14.6760 -14.6760 -14.6760 -14.6760 1.5525 1.5525 1.5525 1.5525 4.4190 4.4190 4.4190 4.4190 8.8519 8.8519 8.8519 8.8519 10.6104 10.6104 10.6104 10.6104 k = 0.2843 0.1641 0.2887 ( 2424 PWs) bands (ev): -33.8404 -33.8404 -33.8404 -33.8404 -15.1699 -15.1699 -15.1699 -15.1699 -14.8276 -14.8276 -14.8276 -14.8276 -14.6788 -14.6788 -14.6788 -14.6788 1.6191 1.6191 1.6191 1.6191 4.3703 4.3703 4.3703 4.3703 8.8291 8.8291 8.8291 8.8291 10.6386 10.6386 10.6386 10.6386 k = 0.2941 0.1698 0.2887 ( 2416 PWs) bands (ev): -33.8393 -33.8393 -33.8393 -33.8393 -15.1735 -15.1735 -15.1735 -15.1735 -14.8320 -14.8320 -14.8320 -14.8320 -14.6815 -14.6815 -14.6815 -14.6815 1.6866 1.6866 1.6866 1.6866 4.3208 4.3208 4.3208 4.3208 8.8066 8.8066 8.8066 8.8066 10.6639 10.6639 10.6639 10.6639 k = 0.3039 0.1755 0.2887 ( 2422 PWs) bands (ev): -33.8383 -33.8383 -33.8383 -33.8383 -15.1773 -15.1773 -15.1773 -15.1773 -14.8363 -14.8363 -14.8363 -14.8363 -14.6840 -14.6840 -14.6840 -14.6840 1.7550 1.7550 1.7550 1.7550 4.2706 4.2706 4.2706 4.2706 8.7841 8.7841 8.7841 8.7841 10.6860 10.6860 10.6860 10.6860 k = 0.3137 0.1811 0.2887 ( 2422 PWs) bands (ev): -33.8373 -33.8373 -33.8373 -33.8373 -15.1810 -15.1810 -15.1810 -15.1810 -14.8404 -14.8404 -14.8404 -14.8404 -14.6864 -14.6864 -14.6864 -14.6864 1.8240 1.8240 1.8240 1.8240 4.2196 4.2196 4.2196 4.2196 8.7615 8.7615 8.7615 8.7615 10.7050 10.7050 10.7050 10.7050 k = 0.3235 0.1868 0.2887 ( 2424 PWs) bands (ev): -33.8362 -33.8362 -33.8362 -33.8362 -15.1849 -15.1849 -15.1849 -15.1849 -14.8443 -14.8443 -14.8443 -14.8443 -14.6887 -14.6887 -14.6887 -14.6887 1.8937 1.8937 1.8937 1.8937 4.1681 4.1681 4.1681 4.1681 8.7386 8.7386 8.7386 8.7386 10.7210 10.7210 10.7210 10.7210 k = 0.3333 0.1925 0.2887 ( 2416 PWs) bands (ev): -33.8353 -33.8353 -33.8353 -33.8353 -15.1887 -15.1887 -15.1887 -15.1887 -14.8479 -14.8479 -14.8479 -14.8479 -14.6908 -14.6908 -14.6908 -14.6908 1.9638 1.9638 1.9638 1.9638 4.1160 4.1160 4.1160 4.1160 8.7156 8.7156 8.7156 8.7156 10.7342 10.7342 10.7342 10.7342 k = 0.3431 0.1981 0.2887 ( 2418 PWs) bands (ev): -33.8343 -33.8343 -33.8343 -33.8343 -15.1925 -15.1925 -15.1925 -15.1925 -14.8514 -14.8514 -14.8514 -14.8514 -14.6928 -14.6928 -14.6928 -14.6928 2.0342 2.0342 2.0342 2.0342 4.0632 4.0632 4.0632 4.0632 8.6922 8.6922 8.6922 8.6922 10.7447 10.7447 10.7447 10.7447 k = 0.3529 0.2038 0.2887 ( 2414 PWs) bands (ev): -33.8334 -33.8334 -33.8334 -33.8334 -15.1962 -15.1962 -15.1962 -15.1962 -14.8547 -14.8547 -14.8547 -14.8547 -14.6946 -14.6946 -14.6946 -14.6946 2.1049 2.1049 2.1049 2.1049 4.0099 4.0099 4.0099 4.0099 8.6688 8.6688 8.6688 8.6688 10.7530 10.7530 10.7530 10.7530 k = 0.3627 0.2094 0.2887 ( 2414 PWs) bands (ev): -33.8325 -33.8325 -33.8325 -33.8325 -15.1999 -15.1999 -15.1999 -15.1999 -14.8577 -14.8577 -14.8577 -14.8577 -14.6964 -14.6964 -14.6964 -14.6964 2.1756 2.1756 2.1756 2.1756 3.9561 3.9561 3.9561 3.9561 8.6453 8.6453 8.6453 8.6453 10.7592 10.7592 10.7592 10.7592 k = 0.3725 0.2151 0.2887 ( 2414 PWs) bands (ev): -33.8317 -33.8317 -33.8317 -33.8317 -15.2035 -15.2035 -15.2035 -15.2035 -14.8605 -14.8605 -14.8605 -14.8605 -14.6980 -14.6980 -14.6980 -14.6980 2.2464 2.2464 2.2464 2.2464 3.9018 3.9018 3.9018 3.9018 8.6219 8.6219 8.6219 8.6219 10.7637 10.7637 10.7637 10.7637 k = 0.3824 0.2208 0.2887 ( 2418 PWs) bands (ev): -33.8310 -33.8310 -33.8310 -33.8310 -15.2070 -15.2070 -15.2070 -15.2070 -14.8631 -14.8631 -14.8631 -14.8631 -14.6995 -14.6995 -14.6995 -14.6995 2.3170 2.3170 2.3170 2.3170 3.8469 3.8469 3.8469 3.8469 8.5989 8.5989 8.5989 8.5989 10.7668 10.7668 10.7668 10.7668 k = 0.3922 0.2264 0.2887 ( 2418 PWs) bands (ev): -33.8302 -33.8302 -33.8302 -33.8302 -15.2103 -15.2103 -15.2103 -15.2103 -14.8655 -14.8655 -14.8655 -14.8655 -14.7009 -14.7009 -14.7009 -14.7009 2.3874 2.3874 2.3874 2.3874 3.7915 3.7915 3.7915 3.7915 8.5764 8.5764 8.5764 8.5764 10.7687 10.7687 10.7687 10.7687 k = 0.4020 0.2321 0.2887 ( 2418 PWs) bands (ev): -33.8296 -33.8296 -33.8296 -33.8296 -15.2135 -15.2135 -15.2135 -15.2135 -14.8677 -14.8677 -14.8677 -14.8677 -14.7021 -14.7021 -14.7021 -14.7021 2.4575 2.4575 2.4575 2.4575 3.7356 3.7356 3.7356 3.7356 8.5547 8.5547 8.5547 8.5547 10.7697 10.7697 10.7697 10.7697 k = 0.4118 0.2377 0.2887 ( 2414 PWs) bands (ev): -33.8289 -33.8289 -33.8289 -33.8289 -15.2163 -15.2163 -15.2163 -15.2163 -14.8696 -14.8696 -14.8696 -14.8696 -14.7032 -14.7032 -14.7032 -14.7032 2.5272 2.5272 2.5272 2.5272 3.6792 3.6792 3.6792 3.6792 8.5341 8.5341 8.5341 8.5341 10.7700 10.7700 10.7700 10.7700 k = 0.4216 0.2434 0.2887 ( 2414 PWs) bands (ev): -33.8284 -33.8284 -33.8284 -33.8284 -15.2190 -15.2190 -15.2190 -15.2190 -14.8713 -14.8713 -14.8713 -14.8713 -14.7042 -14.7042 -14.7042 -14.7042 2.5964 2.5964 2.5964 2.5964 3.6222 3.6222 3.6222 3.6222 8.5148 8.5148 8.5148 8.5148 10.7699 10.7699 10.7699 10.7699 k = 0.4314 0.2491 0.2887 ( 2414 PWs) bands (ev): -33.8279 -33.8279 -33.8279 -33.8279 -15.2214 -15.2214 -15.2214 -15.2214 -14.8728 -14.8728 -14.8728 -14.8728 -14.7051 -14.7051 -14.7051 -14.7051 2.6649 2.6649 2.6649 2.6649 3.5648 3.5648 3.5648 3.5648 8.4971 8.4971 8.4971 8.4971 10.7693 10.7693 10.7693 10.7693 k = 0.4412 0.2547 0.2887 ( 2422 PWs) bands (ev): -33.8275 -33.8275 -33.8275 -33.8275 -15.2236 -15.2236 -15.2236 -15.2236 -14.8741 -14.8741 -14.8741 -14.8741 -14.7059 -14.7059 -14.7059 -14.7059 2.7326 2.7326 2.7326 2.7326 3.5067 3.5067 3.5067 3.5067 8.4812 8.4812 8.4812 8.4812 10.7686 10.7686 10.7686 10.7686 k = 0.4510 0.2604 0.2887 ( 2422 PWs) bands (ev): -33.8271 -33.8271 -33.8271 -33.8271 -15.2255 -15.2255 -15.2255 -15.2255 -14.8752 -14.8752 -14.8752 -14.8752 -14.7065 -14.7065 -14.7065 -14.7065 2.7994 2.7994 2.7994 2.7994 3.4483 3.4483 3.4483 3.4483 8.4674 8.4674 8.4674 8.4674 10.7678 10.7678 10.7678 10.7678 k = 0.4608 0.2660 0.2887 ( 2426 PWs) bands (ev): -33.8268 -33.8268 -33.8268 -33.8268 -15.2270 -15.2270 -15.2270 -15.2270 -14.8761 -14.8761 -14.8761 -14.8761 -14.7071 -14.7071 -14.7071 -14.7071 2.8650 2.8650 2.8650 2.8650 3.3897 3.3897 3.3897 3.3897 8.4558 8.4558 8.4558 8.4558 10.7670 10.7670 10.7670 10.7670 k = 0.4706 0.2717 0.2887 ( 2426 PWs) bands (ev): -33.8266 -33.8266 -33.8266 -33.8266 -15.2282 -15.2282 -15.2282 -15.2282 -14.8768 -14.8768 -14.8768 -14.8768 -14.7075 -14.7075 -14.7075 -14.7075 2.9289 2.9289 2.9289 2.9289 3.3313 3.3313 3.3313 3.3313 8.4466 8.4466 8.4466 8.4466 10.7663 10.7663 10.7663 10.7663 k = 0.4804 0.2774 0.2887 ( 2426 PWs) bands (ev): -33.8264 -33.8264 -33.8264 -33.8264 -15.2291 -15.2291 -15.2291 -15.2291 -14.8773 -14.8773 -14.8773 -14.8773 -14.7078 -14.7078 -14.7078 -14.7078 2.9899 2.9899 2.9899 2.9899 3.2743 3.2743 3.2743 3.2743 8.4399 8.4399 8.4399 8.4399 10.7658 10.7658 10.7658 10.7658 k = 0.4902 0.2830 0.2887 ( 2422 PWs) bands (ev): -33.8263 -33.8263 -33.8263 -33.8263 -15.2296 -15.2296 -15.2296 -15.2296 -14.8776 -14.8776 -14.8776 -14.8776 -14.7079 -14.7079 -14.7079 -14.7079 3.0435 3.0435 3.0435 3.0435 3.2231 3.2231 3.2231 3.2231 8.4359 8.4359 8.4359 8.4359 10.7655 10.7655 10.7655 10.7655 k = 0.5000 0.2887 0.2887 ( 2396 PWs) bands (ev): -33.8262 -33.8262 -33.8262 -33.8262 -15.2296 -15.2296 -15.2296 -15.2296 -14.8776 -14.8776 -14.8776 -14.8776 -14.7079 -14.7079 -14.7079 -14.7079 3.0704 3.0704 3.0704 3.0704 3.1972 3.1972 3.1972 3.1972 8.4346 8.4346 8.4346 8.4346 10.7655 10.7655 10.7655 10.7655 k = 0.5000 0.2887 0.2887 ( 2396 PWs) bands (ev): -33.8262 -33.8262 -33.8262 -33.8262 -15.2296 -15.2296 -15.2296 -15.2296 -14.8776 -14.8776 -14.8776 -14.8776 -14.7079 -14.7079 -14.7079 -14.7079 3.0704 3.0704 3.0704 3.0704 3.1972 3.1972 3.1972 3.1972 8.4346 8.4346 8.4346 8.4346 10.7655 10.7655 10.7655 10.7655 k = 0.4944 0.2983 0.2887 ( 2420 PWs) bands (ev): -33.8262 -33.8262 -33.8262 -33.8262 -15.2306 -15.2306 -15.2287 -15.2287 -14.8785 -14.8785 -14.8768 -14.8768 -14.7083 -14.7083 -14.7081 -14.7081 3.0706 3.0706 3.0708 3.0708 3.1975 3.1975 3.1983 3.1983 8.4328 8.4328 8.4332 8.4332 10.7552 10.7552 10.7578 10.7578 k = 0.4889 0.3079 0.2887 ( 2430 PWs) bands (ev): -33.8262 -33.8262 -33.8262 -33.8262 -15.2314 -15.2314 -15.2277 -15.2277 -14.8794 -14.8794 -14.8758 -14.8758 -14.7090 -14.7090 -14.7086 -14.7086 3.0716 3.0716 3.0718 3.0718 3.1994 3.1994 3.2010 3.2010 8.4279 8.4279 8.4287 8.4287 10.7294 10.7294 10.7342 10.7342 k = 0.4833 0.3175 0.2887 ( 2430 PWs) bands (ev): -33.8262 -33.8262 -33.8262 -33.8262 -15.2321 -15.2321 -15.2265 -15.2265 -14.8802 -14.8802 -14.8748 -14.8748 -14.7101 -14.7101 -14.7095 -14.7095 3.0733 3.0733 3.0736 3.0736 3.2029 3.2029 3.2054 3.2054 8.4199 8.4199 8.4212 8.4212 10.6925 10.6925 10.6988 10.6988 k = 0.4778 0.3272 0.2887 ( 2430 PWs) bands (ev): -33.8261 -33.8261 -33.8261 -33.8261 -15.2327 -15.2327 -15.2252 -15.2252 -14.8810 -14.8810 -14.8737 -14.8737 -14.7115 -14.7115 -14.7108 -14.7108 3.0757 3.0757 3.0760 3.0760 3.2080 3.2080 3.2112 3.2112 8.4088 8.4088 8.4105 8.4105 10.6488 10.6488 10.6561 10.6561 k = 0.4722 0.3368 0.2887 ( 2422 PWs) bands (ev): -33.8260 -33.8260 -33.8260 -33.8260 -15.2332 -15.2332 -15.2238 -15.2238 -14.8817 -14.8817 -14.8725 -14.8725 -14.7132 -14.7132 -14.7124 -14.7124 3.0788 3.0788 3.0791 3.0791 3.2146 3.2146 3.2185 3.2185 8.3946 8.3946 8.3967 8.3967 10.6018 10.6018 10.6099 10.6099 k = 0.4667 0.3464 0.2887 ( 2422 PWs) bands (ev): -33.8259 -33.8259 -33.8259 -33.8259 -15.2336 -15.2336 -15.2223 -15.2223 -14.8824 -14.8824 -14.8713 -14.8713 -14.7154 -14.7154 -14.7144 -14.7144 3.0825 3.0825 3.0828 3.0828 3.2226 3.2226 3.2271 3.2271 8.3773 8.3773 8.3797 8.3797 10.5541 10.5541 10.5625 10.5625 k = 0.4611 0.3560 0.2887 ( 2422 PWs) bands (ev): -33.8257 -33.8257 -33.8257 -33.8257 -15.2339 -15.2339 -15.2207 -15.2207 -14.8831 -14.8831 -14.8700 -14.8700 -14.7178 -14.7178 -14.7168 -14.7168 3.0869 3.0869 3.0872 3.0872 3.2319 3.2319 3.2370 3.2370 8.3570 8.3570 8.3596 8.3596 10.5074 10.5074 10.5160 10.5160 k = 0.4556 0.3657 0.2887 ( 2422 PWs) bands (ev): -33.8256 -33.8256 -33.8256 -33.8256 -15.2341 -15.2341 -15.2191 -15.2191 -14.8838 -14.8838 -14.8686 -14.8686 -14.7204 -14.7204 -14.7195 -14.7195 3.0920 3.0920 3.0921 3.0921 3.2425 3.2425 3.2482 3.2482 8.3337 8.3337 8.3365 8.3365 10.4629 10.4629 10.4715 10.4715 k = 0.4500 0.3753 0.2887 ( 2430 PWs) bands (ev): -33.8254 -33.8254 -33.8254 -33.8254 -15.2343 -15.2343 -15.2174 -15.2174 -14.8845 -14.8845 -14.8672 -14.8672 -14.7234 -14.7234 -14.7227 -14.7227 3.0976 3.0976 3.0976 3.0976 3.2541 3.2541 3.2603 3.2603 8.3074 8.3074 8.3104 8.3104 10.4215 10.4215 10.4300 10.4300 k = 0.4444 0.3849 0.2887 ( 2426 PWs) bands (ev): -33.8252 -33.8252 -33.8252 -33.8252 -15.2344 -15.2344 -15.2157 -15.2157 -14.8851 -14.8851 -14.8656 -14.8656 -14.7265 -14.7265 -14.7260 -14.7260 3.1037 3.1037 3.1039 3.1039 3.2668 3.2668 3.2735 3.2735 8.2784 8.2784 8.2816 8.2816 10.3838 10.3838 10.3921 10.3921 k = 0.4389 0.3945 0.2887 ( 2434 PWs) bands (ev): -33.8250 -33.8250 -33.8250 -33.8250 -15.2345 -15.2345 -15.2139 -15.2139 -14.8858 -14.8858 -14.8640 -14.8640 -14.7298 -14.7298 -14.7297 -14.7297 3.1104 3.1104 3.1108 3.1108 3.2802 3.2802 3.2874 3.2874 8.2469 8.2469 8.2501 8.2501 10.3502 10.3502 10.3582 10.3582 k = 0.4333 0.4041 0.2887 ( 2434 PWs) bands (ev): -33.8248 -33.8248 -33.8248 -33.8248 -15.2345 -15.2345 -15.2121 -15.2121 -14.8866 -14.8866 -14.8624 -14.8624 -14.7336 -14.7336 -14.7333 -14.7333 3.1177 3.1177 3.1183 3.1183 3.2943 3.2943 3.3018 3.3018 8.2132 8.2132 8.2164 8.2164 10.3211 10.3211 10.3287 10.3287 k = 0.4278 0.4138 0.2887 ( 2432 PWs) bands (ev): -33.8246 -33.8246 -33.8246 -33.8246 -15.2344 -15.2344 -15.2103 -15.2103 -14.8873 -14.8873 -14.8606 -14.8606 -14.7376 -14.7376 -14.7367 -14.7367 3.1256 3.1256 3.1264 3.1264 3.3088 3.3088 3.3167 3.3167 8.1775 8.1775 8.1807 8.1807 10.2964 10.2964 10.3037 10.3037 k = 0.4222 0.4234 0.2887 ( 2436 PWs) bands (ev): -33.8244 -33.8244 -33.8244 -33.8244 -15.2344 -15.2344 -15.2084 -15.2084 -14.8880 -14.8880 -14.8588 -14.8588 -14.7420 -14.7420 -14.7403 -14.7403 3.1341 3.1341 3.1351 3.1351 3.3235 3.3235 3.3317 3.3317 8.1402 8.1402 8.1433 8.1433 10.2762 10.2762 10.2831 10.2831 k = 0.4167 0.4330 0.2887 ( 2432 PWs) bands (ev): -33.8242 -33.8242 -33.8242 -33.8242 -15.2343 -15.2343 -15.2066 -15.2066 -14.8888 -14.8888 -14.8568 -14.8568 -14.7464 -14.7464 -14.7438 -14.7438 3.1433 3.1433 3.1444 3.1444 3.3381 3.3381 3.3467 3.3467 8.1017 8.1017 8.1048 8.1048 10.2605 10.2605 10.2670 10.2670 k = 0.4111 0.4426 0.2887 ( 2440 PWs) bands (ev): -33.8239 -33.8239 -33.8239 -33.8239 -15.2342 -15.2342 -15.2049 -15.2049 -14.8897 -14.8897 -14.8548 -14.8548 -14.7510 -14.7510 -14.7473 -14.7473 3.1530 3.1530 3.1543 3.1543 3.3524 3.3524 3.3613 3.3613 8.0625 8.0625 8.0655 8.0655 10.2490 10.2490 10.2550 10.2550 k = 0.4056 0.4523 0.2887 ( 2436 PWs) bands (ev): -33.8237 -33.8237 -33.8237 -33.8237 -15.2341 -15.2341 -15.2031 -15.2031 -14.8905 -14.8905 -14.8527 -14.8527 -14.7556 -14.7556 -14.7507 -14.7507 3.1633 3.1633 3.1649 3.1649 3.3662 3.3662 3.3753 3.3753 8.0231 8.0231 8.0260 8.0260 10.2416 10.2416 10.2471 10.2471 k = 0.4000 0.4619 0.2887 ( 2434 PWs) bands (ev): -33.8235 -33.8235 -33.8235 -33.8235 -15.2340 -15.2340 -15.2014 -15.2014 -14.8914 -14.8914 -14.8505 -14.8505 -14.7603 -14.7603 -14.7540 -14.7540 3.1743 3.1743 3.1760 3.1760 3.3791 3.3791 3.3885 3.3885 7.9840 7.9840 7.9867 7.9867 10.2378 10.2378 10.2429 10.2429 k = 0.3944 0.4715 0.2887 ( 2436 PWs) bands (ev): -33.8233 -33.8233 -33.8233 -33.8233 -15.2339 -15.2339 -15.1999 -15.1999 -14.8923 -14.8923 -14.8483 -14.8483 -14.7651 -14.7651 -14.7572 -14.7572 3.1860 3.1860 3.1878 3.1878 3.3908 3.3908 3.4005 3.4005 7.9455 7.9455 7.9482 7.9482 10.2372 10.2372 10.2420 10.2420 k = 0.3889 0.4811 0.2887 ( 2432 PWs) bands (ev): -33.8230 -33.8230 -33.8230 -33.8230 -15.2338 -15.2338 -15.1984 -15.1984 -14.8932 -14.8932 -14.8460 -14.8460 -14.7698 -14.7698 -14.7601 -14.7601 3.1983 3.1983 3.2002 3.2002 3.4012 3.4012 3.4111 3.4111 7.9084 7.9084 7.9110 7.9110 10.2396 10.2396 10.2440 10.2440 k = 0.3833 0.4907 0.2887 ( 2430 PWs) bands (ev): -33.8228 -33.8228 -33.8228 -33.8228 -15.2337 -15.2337 -15.1970 -15.1970 -14.8941 -14.8941 -14.8436 -14.8436 -14.7744 -14.7744 -14.7628 -14.7628 3.2113 3.2113 3.2133 3.2133 3.4098 3.4098 3.4199 3.4199 7.8731 7.8731 7.8755 7.8755 10.2443 10.2443 10.2483 10.2483 k = 0.3778 0.5004 0.2887 ( 2438 PWs) bands (ev): -33.8226 -33.8226 -33.8226 -33.8226 -15.2337 -15.2337 -15.1958 -15.1958 -14.8950 -14.8950 -14.8411 -14.8411 -14.7791 -14.7791 -14.7653 -14.7653 3.2249 3.2249 3.2269 3.2269 3.4163 3.4163 3.4267 3.4267 7.8399 7.8399 7.8422 7.8422 10.2508 10.2508 10.2546 10.2546 k = 0.3722 0.5100 0.2887 ( 2438 PWs) bands (ev): -33.8224 -33.8224 -33.8224 -33.8224 -15.2336 -15.2336 -15.1946 -15.1946 -14.8959 -14.8959 -14.8386 -14.8386 -14.7835 -14.7835 -14.7675 -14.7675 3.2393 3.2393 3.2412 3.2412 3.4205 3.4205 3.4313 3.4313 7.8094 7.8094 7.8116 7.8116 10.2587 10.2587 10.2622 10.2622 k = 0.3667 0.5196 0.2887 ( 2430 PWs) bands (ev): -33.8223 -33.8223 -33.8223 -33.8223 -15.2336 -15.2336 -15.1936 -15.1936 -14.8967 -14.8967 -14.8361 -14.8361 -14.7878 -14.7878 -14.7694 -14.7694 3.2544 3.2544 3.2562 3.2562 3.4222 3.4222 3.4334 3.4334 7.7821 7.7821 7.7842 7.7842 10.2674 10.2674 10.2707 10.2707 k = 0.3611 0.5292 0.2887 ( 2434 PWs) bands (ev): -33.8221 -33.8221 -33.8221 -33.8221 -15.2336 -15.2336 -15.1929 -15.1929 -14.8975 -14.8975 -14.8336 -14.8336 -14.7918 -14.7918 -14.7710 -14.7710 3.2702 3.2702 3.2716 3.2716 3.4210 3.4210 3.4328 3.4328 7.7582 7.7582 7.7602 7.7602 10.2761 10.2761 10.2792 10.2792 k = 0.3556 0.5389 0.2887 ( 2432 PWs) bands (ev): -33.8220 -33.8220 -33.8220 -33.8220 -15.2336 -15.2336 -15.1922 -15.1922 -14.8981 -14.8981 -14.8311 -14.8311 -14.7956 -14.7956 -14.7723 -14.7723 3.2866 3.2866 3.2874 3.2874 3.4168 3.4168 3.4293 3.4293 7.7382 7.7382 7.7401 7.7401 10.2845 10.2845 10.2874 10.2874 k = 0.3500 0.5485 0.2887 ( 2436 PWs) bands (ev): -33.8219 -33.8219 -33.8219 -33.8219 -15.2337 -15.2337 -15.1917 -15.1917 -14.8987 -14.8987 -14.8288 -14.8288 -14.7989 -14.7989 -14.7734 -14.7734 3.3035 3.3035 3.3037 3.3037 3.4095 3.4095 3.4232 3.4232 7.7222 7.7222 7.7241 7.7241 10.2917 10.2917 10.2946 10.2946 k = 0.3444 0.5581 0.2887 ( 2436 PWs) bands (ev): -33.8218 -33.8218 -33.8218 -33.8218 -15.2337 -15.2337 -15.1914 -15.1914 -14.8991 -14.8991 -14.8269 -14.8269 -14.8016 -14.8016 -14.7741 -14.7741 3.3191 3.3191 3.3213 3.3213 3.3990 3.3990 3.4148 3.4148 7.7107 7.7107 7.7125 7.7125 10.2975 10.2975 10.3003 10.3003 k = 0.3389 0.5677 0.2887 ( 2428 PWs) bands (ev): -33.8218 -33.8218 -33.8218 -33.8218 -15.2337 -15.2337 -15.1911 -15.1911 -14.8993 -14.8993 -14.8255 -14.8255 -14.8034 -14.8034 -14.7745 -14.7745 3.3325 3.3325 3.3385 3.3385 3.3862 3.3862 3.4057 3.4057 7.7036 7.7036 7.7055 7.7055 10.3012 10.3012 10.3040 10.3040 k = 0.3333 0.5774 0.2887 ( 2424 PWs) bands (ev): -33.8217 -33.8217 -33.8217 -33.8217 -15.2337 -15.2337 -15.1911 -15.1911 -14.8994 -14.8994 -14.8250 -14.8250 -14.8040 -14.8040 -14.7746 -14.7746 3.3388 3.3388 3.3490 3.3490 3.3771 3.3771 3.4009 3.4009 7.7013 7.7013 7.7031 7.7031 10.3025 10.3025 10.3053 10.3053 k = 0.3333 0.5774 0.2887 ( 2424 PWs) bands (ev): -33.8217 -33.8217 -33.8217 -33.8217 -15.2337 -15.2337 -15.1911 -15.1911 -14.8994 -14.8994 -14.8250 -14.8250 -14.8040 -14.8040 -14.7746 -14.7746 3.3388 3.3388 3.3490 3.3490 3.3771 3.3771 3.4009 3.4009 7.7013 7.7013 7.7031 7.7031 10.3025 10.3025 10.3053 10.3053 k = 0.3277 0.5676 0.2887 ( 2424 PWs) bands (ev): -33.8218 -33.8218 -33.8218 -33.8218 -15.2337 -15.2337 -15.1911 -15.1911 -14.8993 -14.8993 -14.8254 -14.8254 -14.8034 -14.8034 -14.7745 -14.7745 3.3310 3.3310 3.3362 3.3362 3.3884 3.3884 3.4072 3.4072 7.7038 7.7038 7.7056 7.7056 10.3011 10.3011 10.3039 10.3039 k = 0.3220 0.5578 0.2887 ( 2436 PWs) bands (ev): -33.8218 -33.8218 -33.8218 -33.8218 -15.2337 -15.2337 -15.1913 -15.1913 -14.8991 -14.8991 -14.8268 -14.8268 -14.8016 -14.8016 -14.7741 -14.7741 3.3109 3.3109 3.3116 3.3116 3.4085 3.4085 3.4227 3.4227 7.7111 7.7111 7.7130 7.7130 10.2967 10.2967 10.2996 10.2996 k = 0.3164 0.5480 0.2887 ( 2436 PWs) bands (ev): -33.8219 -33.8219 -33.8219 -33.8219 -15.2336 -15.2336 -15.1916 -15.1916 -14.8986 -14.8986 -14.8285 -14.8285 -14.7991 -14.7991 -14.7734 -14.7734 3.2818 3.2818 3.2833 3.2833 3.4308 3.4308 3.4427 3.4427 7.7234 7.7234 7.7253 7.7253 10.2894 10.2894 10.2923 10.2923 k = 0.3107 0.5382 0.2887 ( 2436 PWs) bands (ev): -33.8221 -33.8221 -33.8221 -33.8221 -15.2333 -15.2333 -15.1919 -15.1919 -14.8979 -14.8979 -14.8304 -14.8304 -14.7961 -14.7961 -14.7725 -14.7725 3.2478 3.2478 3.2505 3.2505 3.4545 3.4545 3.4651 3.4651 7.7404 7.7404 7.7424 7.7424 10.2793 10.2793 10.2822 10.2822 k = 0.3051 0.5284 0.2887 ( 2430 PWs) bands (ev): -33.8222 -33.8222 -33.8222 -33.8222 -15.2330 -15.2330 -15.1922 -15.1922 -14.8969 -14.8969 -14.8323 -14.8323 -14.7927 -14.7927 -14.7712 -14.7712 3.2099 3.2099 3.2134 3.2134 3.4793 3.4793 3.4891 3.4891 7.7621 7.7621 7.7641 7.7641 10.2666 10.2666 10.2696 10.2696 k = 0.2994 0.5186 0.2887 ( 2430 PWs) bands (ev): -33.8224 -33.8224 -33.8224 -33.8224 -15.2326 -15.2326 -15.1925 -15.1925 -14.8958 -14.8958 -14.8342 -14.8342 -14.7891 -14.7891 -14.7698 -14.7698 3.1684 3.1684 3.1722 3.1722 3.5052 3.5052 3.5144 3.5144 7.7882 7.7882 7.7903 7.7903 10.2516 10.2516 10.2547 10.2547 k = 0.2938 0.5089 0.2887 ( 2434 PWs) bands (ev): -33.8227 -33.8227 -33.8227 -33.8227 -15.2320 -15.2320 -15.1928 -15.1928 -14.8945 -14.8945 -14.8359 -14.8359 -14.7853 -14.7853 -14.7682 -14.7682 3.1233 3.1233 3.1274 3.1274 3.5321 3.5321 3.5408 3.5408 7.8184 7.8184 7.8207 7.8207 10.2347 10.2347 10.2379 10.2379 k = 0.2881 0.4991 0.2887 ( 2434 PWs) bands (ev): -33.8230 -33.8230 -33.8230 -33.8230 -15.2313 -15.2313 -15.1931 -15.1931 -14.8931 -14.8931 -14.8375 -14.8375 -14.7814 -14.7814 -14.7664 -14.7664 3.0750 3.0750 3.0792 3.0792 3.5600 3.5600 3.5685 3.5685 7.8526 7.8526 7.8549 7.8549 10.2165 10.2165 10.2197 10.2197 k = 0.2825 0.4893 0.2887 ( 2434 PWs) bands (ev): -33.8234 -33.8234 -33.8234 -33.8234 -15.2305 -15.2305 -15.1932 -15.1932 -14.8914 -14.8914 -14.8388 -14.8388 -14.7774 -14.7774 -14.7643 -14.7643 3.0237 3.0237 3.0279 3.0279 3.5890 3.5890 3.5972 3.5972 7.8903 7.8903 7.8928 7.8928 10.1972 10.1973 10.2006 10.2006 k = 0.2768 0.4795 0.2887 ( 2432 PWs) bands (ev): -33.8237 -33.8237 -33.8237 -33.8237 -15.2294 -15.2294 -15.1933 -15.1933 -14.8896 -14.8896 -14.8400 -14.8400 -14.7733 -14.7733 -14.7620 -14.7620 2.9695 2.9695 2.9738 2.9738 3.6191 3.6191 3.6270 3.6270 7.9313 7.9313 7.9339 7.9339 10.1776 10.1776 10.1811 10.1811 k = 0.2712 0.4697 0.2887 ( 2432 PWs) bands (ev): -33.8242 -33.8242 -33.8242 -33.8242 -15.2282 -15.2282 -15.1932 -15.1932 -14.8876 -14.8876 -14.8410 -14.8410 -14.7691 -14.7691 -14.7596 -14.7596 2.9128 2.9128 2.9169 2.9169 3.6502 3.6502 3.6579 3.6579 7.9751 7.9751 7.9779 7.9779 10.1581 10.1581 10.1616 10.1616 k = 0.2655 0.4599 0.2887 ( 2436 PWs) bands (ev): -33.8247 -33.8247 -33.8247 -33.8247 -15.2268 -15.2268 -15.1930 -15.1930 -14.8855 -14.8855 -14.8418 -14.8418 -14.7649 -14.7649 -14.7570 -14.7570 2.8536 2.8536 2.8577 2.8577 3.6823 3.6823 3.6898 3.6898 8.0213 8.0213 8.0243 8.0243 10.1390 10.1390 10.1427 10.1427 k = 0.2599 0.4501 0.2887 ( 2432 PWs) bands (ev): -33.8252 -33.8252 -33.8252 -33.8252 -15.2251 -15.2251 -15.1926 -15.1926 -14.8832 -14.8832 -14.8423 -14.8423 -14.7606 -14.7606 -14.7543 -14.7543 2.7923 2.7923 2.7963 2.7963 3.7155 3.7155 3.7228 3.7228 8.0696 8.0696 8.0728 8.0728 10.1210 10.1210 10.1249 10.1249 k = 0.2542 0.4404 0.2887 ( 2432 PWs) bands (ev): -33.8258 -33.8258 -33.8258 -33.8258 -15.2233 -15.2233 -15.1921 -15.1921 -14.8808 -14.8808 -14.8427 -14.8427 -14.7563 -14.7563 -14.7514 -14.7514 2.7290 2.7290 2.7329 2.7329 3.7496 3.7496 3.7568 3.7568 8.1195 8.1195 8.1228 8.1228 10.1045 10.1045 10.1085 10.1085 k = 0.2486 0.4306 0.2887 ( 2432 PWs) bands (ev): -33.8264 -33.8264 -33.8264 -33.8264 -15.2212 -15.2212 -15.1914 -15.1914 -14.8782 -14.8782 -14.8429 -14.8429 -14.7520 -14.7520 -14.7483 -14.7483 2.6641 2.6641 2.6679 2.6679 3.7848 3.7848 3.7917 3.7917 8.1705 8.1705 8.1740 8.1740 10.0899 10.0899 10.0941 10.0941 k = 0.2429 0.4208 0.2887 ( 2432 PWs) bands (ev): -33.8271 -33.8271 -33.8271 -33.8271 -15.2190 -15.2190 -15.1905 -15.1905 -14.8756 -14.8756 -14.8428 -14.8428 -14.7476 -14.7476 -14.7451 -14.7451 2.5977 2.5977 2.6013 2.6013 3.8210 3.8210 3.8277 3.8277 8.2221 8.2221 8.2258 8.2258 10.0777 10.0777 10.0820 10.0820 k = 0.2373 0.4110 0.2887 ( 2436 PWs) bands (ev): -33.8278 -33.8278 -33.8278 -33.8278 -15.2165 -15.2165 -15.1894 -15.1894 -14.8728 -14.8728 -14.8425 -14.8425 -14.7432 -14.7432 -14.7418 -14.7418 2.5301 2.5301 2.5335 2.5335 3.8580 3.8580 3.8645 3.8645 8.2739 8.2739 8.2778 8.2778 10.0681 10.0681 10.0726 10.0726 k = 0.2316 0.4012 0.2887 ( 2428 PWs) bands (ev): -33.8286 -33.8286 -33.8286 -33.8286 -15.2138 -15.2138 -15.1880 -15.1880 -14.8699 -14.8699 -14.8420 -14.8420 -14.7388 -14.7388 -14.7384 -14.7384 2.4614 2.4614 2.4647 2.4647 3.8960 3.8960 3.9024 3.9024 8.3254 8.3254 8.3295 8.3295 10.0617 10.0617 10.0664 10.0664 k = 0.2260 0.3914 0.2887 ( 2436 PWs) bands (ev): -33.8294 -33.8294 -33.8294 -33.8294 -15.2110 -15.2110 -15.1866 -15.1866 -14.8669 -14.8669 -14.8413 -14.8413 -14.7349 -14.7349 -14.7344 -14.7344 2.3918 2.3918 2.3949 2.3949 3.9349 3.9349 3.9410 3.9410 8.3761 8.3761 8.3804 8.3804 10.0585 10.0585 10.0634 10.0634 k = 0.2203 0.3816 0.2887 ( 2436 PWs) bands (ev): -33.8302 -33.8302 -33.8302 -33.8302 -15.2080 -15.2080 -15.1849 -15.1849 -14.8637 -14.8637 -14.8404 -14.8404 -14.7313 -14.7313 -14.7300 -14.7300 2.3215 2.3215 2.3245 2.3245 3.9746 3.9746 3.9805 3.9805 8.4256 8.4256 8.4300 8.4300 10.0590 10.0590 10.0640 10.0640 k = 0.2147 0.3719 0.2887 ( 2432 PWs) bands (ev): -33.8311 -33.8311 -33.8311 -33.8311 -15.2048 -15.2048 -15.1831 -15.1831 -14.8604 -14.8604 -14.8392 -14.8392 -14.7276 -14.7276 -14.7256 -14.7256 2.2508 2.2508 2.2536 2.2536 4.0151 4.0151 4.0208 4.0208 8.4735 8.4735 8.4781 8.4781 10.0633 10.0633 10.0684 10.0684 k = 0.2090 0.3621 0.2887 ( 2424 PWs) bands (ev): -33.8320 -33.8320 -33.8320 -33.8320 -15.2014 -15.2014 -15.1810 -15.1810 -14.8570 -14.8570 -14.8378 -14.8378 -14.7238 -14.7238 -14.7212 -14.7212 2.1797 2.1797 2.1824 2.1824 4.0563 4.0563 4.0618 4.0618 8.5194 8.5194 8.5242 8.5242 10.0713 10.0713 10.0766 10.0766 k = 0.2034 0.3523 0.2887 ( 2424 PWs) bands (ev): -33.8330 -33.8330 -33.8330 -33.8330 -15.1980 -15.1980 -15.1789 -15.1789 -14.8534 -14.8534 -14.8361 -14.8361 -14.7199 -14.7199 -14.7168 -14.7168 2.1085 2.1085 2.1111 2.1111 4.0981 4.0981 4.1034 4.1034 8.5632 8.5632 8.5680 8.5680 10.0831 10.0831 10.0884 10.0884 k = 0.1977 0.3425 0.2887 ( 2428 PWs) bands (ev): -33.8340 -33.8340 -33.8340 -33.8340 -15.1944 -15.1944 -15.1767 -15.1767 -14.8498 -14.8498 -14.8343 -14.8343 -14.7160 -14.7160 -14.7125 -14.7125 2.0373 2.0373 2.0397 2.0397 4.1406 4.1406 4.1456 4.1456 8.6046 8.6046 8.6094 8.6094 10.0983 10.0983 10.1037 10.1037 k = 0.1921 0.3327 0.2887 ( 2428 PWs) bands (ev): -33.8350 -33.8350 -33.8350 -33.8350 -15.1908 -15.1908 -15.1743 -15.1743 -14.8460 -14.8460 -14.8322 -14.8322 -14.7120 -14.7120 -14.7081 -14.7081 1.9663 1.9663 1.9685 1.9685 4.1835 4.1835 4.1883 4.1883 8.6435 8.6435 8.6483 8.6483 10.1167 10.1167 10.1222 10.1222 k = 0.1864 0.3229 0.2887 ( 2428 PWs) bands (ev): -33.8360 -33.8360 -33.8360 -33.8360 -15.1871 -15.1871 -15.1719 -15.1719 -14.8420 -14.8420 -14.8299 -14.8299 -14.7080 -14.7080 -14.7038 -14.7038 1.8956 1.8956 1.8977 1.8977 4.2268 4.2268 4.2314 4.2314 8.6801 8.6801 8.6848 8.6848 10.1377 10.1377 10.1431 10.1431 k = 0.1808 0.3131 0.2887 ( 2424 PWs) bands (ev): -33.8371 -33.8371 -33.8371 -33.8371 -15.1834 -15.1834 -15.1694 -15.1694 -14.8379 -14.8379 -14.8273 -14.8273 -14.7039 -14.7039 -14.6995 -14.6995 1.8254 1.8254 1.8273 1.8273 4.2704 4.2704 4.2748 4.2748 8.7143 8.7143 8.7189 8.7189 10.1606 10.1606 10.1659 10.1659 k = 0.1751 0.3034 0.2887 ( 2432 PWs) bands (ev): -33.8381 -33.8381 -33.8381 -33.8381 -15.1798 -15.1797 -15.1669 -15.1669 -14.8338 -14.8338 -14.8246 -14.8246 -14.6998 -14.6998 -14.6952 -14.6952 1.7558 1.7558 1.7576 1.7576 4.3142 4.3142 4.3183 4.3183 8.7465 8.7465 8.7510 8.7510 10.1843 10.1843 10.1896 10.1896 k = 0.1695 0.2936 0.2887 ( 2436 PWs) bands (ev): -33.8392 -33.8392 -33.8392 -33.8392 -15.1761 -15.1761 -15.1643 -15.1643 -14.8295 -14.8295 -14.8216 -14.8216 -14.6957 -14.6957 -14.6910 -14.6910 1.6869 1.6869 1.6886 1.6886 4.3581 4.3581 4.3619 4.3619 8.7770 8.7770 8.7813 8.7813 10.2081 10.2081 10.2132 10.2132 k = 0.1638 0.2838 0.2887 ( 2436 PWs) bands (ev): -33.8403 -33.8403 -33.8403 -33.8403 -15.1724 -15.1724 -15.1618 -15.1618 -14.8251 -14.8251 -14.8184 -14.8184 -14.6915 -14.6915 -14.6868 -14.6868 1.6189 1.6189 1.6204 1.6204 4.4020 4.4020 4.4056 4.4056 8.8062 8.8062 8.8103 8.8103 10.2307 10.2307 10.2356 10.2356 k = 0.1582 0.2740 0.2887 ( 2432 PWs) bands (ev): -33.8415 -33.8415 -33.8415 -33.8415 -15.1689 -15.1689 -15.1592 -15.1592 -14.8206 -14.8206 -14.8149 -14.8149 -14.6873 -14.6873 -14.6825 -14.6825 1.5519 1.5519 1.5533 1.5533 4.4457 4.4457 4.4491 4.4491 8.8343 8.8343 8.8382 8.8382 10.2509 10.2509 10.2557 10.2557 k = 0.1525 0.2642 0.2887 ( 2428 PWs) bands (ev): -33.8426 -33.8426 -33.8426 -33.8426 -15.1654 -15.1654 -15.1567 -15.1567 -14.8160 -14.8160 -14.8113 -14.8113 -14.6830 -14.6830 -14.6783 -14.6783 1.4861 1.4861 1.4873 1.4873 4.4892 4.4892 4.4923 4.4923 8.8619 8.8619 8.8655 8.8655 10.2677 10.2677 10.2722 10.2722 k = 0.1469 0.2544 0.2887 ( 2424 PWs) bands (ev): -33.8437 -33.8437 -33.8437 -33.8437 -15.1620 -15.1620 -15.1542 -15.1542 -14.8113 -14.8113 -14.8075 -14.8075 -14.6787 -14.6787 -14.6741 -14.6741 1.4214 1.4214 1.4226 1.4226 4.5322 4.5322 4.5351 4.5351 8.8893 8.8893 8.8927 8.8927 10.2801 10.2801 10.2843 10.2843 k = 0.1412 0.2446 0.2887 ( 2424 PWs) bands (ev): -33.8448 -33.8448 -33.8448 -33.8448 -15.1588 -15.1588 -15.1519 -15.1519 -14.8066 -14.8066 -14.8036 -14.8036 -14.6743 -14.6743 -14.6699 -14.6699 1.3582 1.3582 1.3592 1.3592 4.5747 4.5747 4.5774 4.5774 8.9169 8.9169 8.9200 8.9200 10.2872 10.2872 10.2911 10.2911 k = 0.1356 0.2349 0.2887 ( 2420 PWs) bands (ev): -33.8459 -33.8459 -33.8459 -33.8459 -15.1556 -15.1556 -15.1495 -15.1495 -14.8019 -14.8019 -14.7995 -14.7995 -14.6700 -14.6700 -14.6657 -14.6657 1.2964 1.2964 1.2973 1.2973 4.6166 4.6166 4.6190 4.6190 8.9450 8.9450 8.9479 8.9479 10.2887 10.2887 10.2922 10.2922 k = 0.1299 0.2251 0.2887 ( 2424 PWs) bands (ev): -33.8470 -33.8470 -33.8470 -33.8470 -15.1527 -15.1527 -15.1473 -15.1473 -14.7972 -14.7972 -14.7954 -14.7954 -14.6656 -14.6656 -14.6616 -14.6616 1.2361 1.2361 1.2370 1.2370 4.6576 4.6576 4.6598 4.6598 8.9741 8.9741 8.9766 8.9766 10.2843 10.2843 10.2875 10.2875 k = 0.1243 0.2153 0.2887 ( 2424 PWs) bands (ev): -33.8481 -33.8481 -33.8481 -33.8481 -15.1499 -15.1499 -15.1452 -15.1452 -14.7925 -14.7925 -14.7912 -14.7912 -14.6612 -14.6612 -14.6574 -14.6574 1.1776 1.1776 1.1784 1.1784 4.6977 4.6977 4.6997 4.6997 9.0043 9.0043 9.0066 9.0066 10.2744 10.2744 10.2771 10.2771 k = 0.1186 0.2055 0.2887 ( 2422 PWs) bands (ev): -33.8492 -33.8492 -33.8492 -33.8492 -15.1473 -15.1473 -15.1432 -15.1432 -14.7878 -14.7878 -14.7870 -14.7870 -14.6568 -14.6568 -14.6533 -14.6533 1.1209 1.1209 1.1216 1.1216 4.7367 4.7367 4.7385 4.7385 9.0360 9.0360 9.0380 9.0380 10.2593 10.2593 10.2617 10.2617 k = 0.1130 0.1957 0.2887 ( 2426 PWs) bands (ev): -33.8503 -33.8503 -33.8503 -33.8503 -15.1448 -15.1448 -15.1414 -15.1414 -14.7833 -14.7833 -14.7828 -14.7828 -14.6524 -14.6524 -14.6492 -14.6492 1.0660 1.0660 1.0666 1.0666 4.7745 4.7745 4.7761 4.7761 9.0693 9.0693 9.0711 9.0711 10.2399 10.2399 10.2420 10.2420 k = 0.1073 0.1859 0.2887 ( 2418 PWs) bands (ev): -33.8513 -33.8513 -33.8513 -33.8513 -15.1425 -15.1425 -15.1396 -15.1396 -14.7788 -14.7788 -14.7785 -14.7785 -14.6480 -14.6480 -14.6451 -14.6451 1.0132 1.0132 1.0137 1.0137 4.8110 4.8110 4.8124 4.8124 9.1045 9.1045 9.1061 9.1061 10.2171 10.2171 10.2187 10.2187 k = 0.1017 0.1761 0.2887 ( 2422 PWs) bands (ev): -33.8523 -33.8523 -33.8523 -33.8523 -15.1404 -15.1404 -15.1379 -15.1379 -14.7745 -14.7745 -14.7744 -14.7744 -14.6436 -14.6436 -14.6410 -14.6410 0.9625 0.9625 0.9629 0.9629 4.8461 4.8461 4.8473 4.8473 9.1416 9.1416 9.1429 9.1429 10.1913 10.1913 10.1927 10.1927 k = 0.0960 0.1664 0.2887 ( 2422 PWs) bands (ev): -33.8533 -33.8533 -33.8533 -33.8533 -15.1384 -15.1384 -15.1364 -15.1364 -14.7704 -14.7704 -14.7703 -14.7703 -14.6393 -14.6393 -14.6370 -14.6370 0.9139 0.9139 0.9142 0.9142 4.8796 4.8796 4.8807 4.8807 9.1806 9.1806 9.1818 9.1818 10.1637 10.1637 10.1649 10.1649 k = 0.0904 0.1566 0.2887 ( 2422 PWs) bands (ev): -33.8542 -33.8542 -33.8542 -33.8542 -15.1367 -15.1367 -15.1349 -15.1349 -14.7665 -14.7665 -14.7663 -14.7663 -14.6350 -14.6350 -14.6330 -14.6330 0.8676 0.8676 0.8679 0.8679 4.9116 4.9116 4.9125 4.9125 9.2218 9.2218 9.2227 9.2227 10.1350 10.1350 10.1359 10.1359 k = 0.0847 0.1468 0.2887 ( 2418 PWs) bands (ev): -33.8551 -33.8551 -33.8551 -33.8551 -15.1350 -15.1350 -15.1336 -15.1336 -14.7627 -14.7627 -14.7625 -14.7625 -14.6308 -14.6308 -14.6290 -14.6290 0.8236 0.8236 0.8239 0.8239 4.9418 4.9418 4.9426 4.9426 9.2648 9.2648 9.2656 9.2656 10.1057 10.1057 10.1064 10.1064 k = 0.0791 0.1370 0.2887 ( 2422 PWs) bands (ev): -33.8560 -33.8560 -33.8560 -33.8560 -15.1336 -15.1336 -15.1324 -15.1324 -14.7591 -14.7591 -14.7589 -14.7589 -14.6267 -14.6267 -14.6252 -14.6252 0.7821 0.7821 0.7823 0.7823 4.9703 4.9703 4.9709 4.9709 9.3097 9.3097 9.3104 9.3104 10.0764 10.0764 10.0770 10.0770 k = 0.0734 0.1272 0.2887 ( 2422 PWs) bands (ev): -33.8568 -33.8568 -33.8568 -33.8568 -15.1323 -15.1323 -15.1314 -15.1314 -14.7558 -14.7558 -14.7555 -14.7555 -14.6227 -14.6227 -14.6214 -14.6214 0.7431 0.7431 0.7433 0.7433 4.9969 4.9969 4.9974 4.9974 9.3562 9.3562 9.3568 9.3568 10.0477 10.0477 10.0481 10.0481 k = 0.0678 0.1174 0.2887 ( 2416 PWs) bands (ev): -33.8575 -33.8575 -33.8575 -33.8575 -15.1311 -15.1311 -15.1304 -15.1304 -14.7526 -14.7526 -14.7523 -14.7523 -14.6188 -14.6188 -14.6178 -14.6178 0.7067 0.7067 0.7068 0.7068 5.0216 5.0216 5.0220 5.0220 9.4042 9.4042 9.4046 9.4046 10.0200 10.0200 10.0203 10.0203 k = 0.0621 0.1076 0.2887 ( 2420 PWs) bands (ev): -33.8582 -33.8582 -33.8582 -33.8582 -15.1300 -15.1300 -15.1295 -15.1295 -14.7496 -14.7496 -14.7494 -14.7494 -14.6151 -14.6151 -14.6143 -14.6143 0.6729 0.6729 0.6730 0.6730 5.0444 5.0444 5.0447 5.0447 9.4531 9.4531 9.4534 9.4534 9.9935 9.9935 9.9937 9.9937 k = 0.0565 0.0979 0.2887 ( 2428 PWs) bands (ev): -33.8589 -33.8589 -33.8589 -33.8589 -15.1291 -15.1291 -15.1287 -15.1287 -14.7470 -14.7470 -14.7468 -14.7468 -14.6117 -14.6117 -14.6110 -14.6110 0.6418 0.6418 0.6419 0.6419 5.0652 5.0652 5.0655 5.0655 9.5026 9.5026 9.5028 9.5028 9.9685 9.9685 9.9687 9.9687 k = 0.0508 0.0881 0.2887 ( 2424 PWs) bands (ev): -33.8595 -33.8595 -33.8595 -33.8595 -15.1283 -15.1283 -15.1280 -15.1280 -14.7445 -14.7445 -14.7444 -14.7444 -14.6084 -14.6084 -14.6079 -14.6079 0.6136 0.6136 0.6136 0.6136 5.0841 5.0841 5.0843 5.0843 9.5521 9.5521 9.5522 9.5522 9.9454 9.9454 9.9455 9.9455 k = 0.0452 0.0783 0.2887 ( 2432 PWs) bands (ev): -33.8601 -33.8601 -33.8601 -33.8601 -15.1276 -15.1276 -15.1274 -15.1274 -14.7423 -14.7423 -14.7422 -14.7422 -14.6054 -14.6054 -14.6051 -14.6051 0.5881 0.5881 0.5881 0.5881 5.1010 5.1010 5.1012 5.1012 9.6008 9.6008 9.6009 9.6009 9.9243 9.9243 9.9244 9.9244 k = 0.0395 0.0685 0.2887 ( 2436 PWs) bands (ev): -33.8606 -33.8606 -33.8606 -33.8606 -15.1270 -15.1270 -15.1269 -15.1269 -14.7404 -14.7404 -14.7403 -14.7403 -14.6027 -14.6027 -14.6025 -14.6025 0.5655 0.5655 0.5655 0.5655 5.1159 5.1159 5.1160 5.1160 9.6480 9.6480 9.6481 9.6481 9.9054 9.9054 9.9054 9.9054 k = 0.0339 0.0587 0.2887 ( 2444 PWs) bands (ev): -33.8610 -33.8610 -33.8610 -33.8610 -15.1266 -15.1266 -15.1265 -15.1265 -14.7387 -14.7387 -14.7387 -14.7387 -14.6004 -14.6004 -14.6002 -14.6002 0.5458 0.5458 0.5458 0.5458 5.1288 5.1288 5.1288 5.1288 9.6927 9.6927 9.6927 9.6927 9.8887 9.8887 9.8887 9.8887 k = 0.0282 0.0489 0.2887 ( 2436 PWs) bands (ev): -33.8614 -33.8614 -33.8614 -33.8614 -15.1261 -15.1261 -15.1261 -15.1261 -14.7373 -14.7373 -14.7373 -14.7373 -14.5983 -14.5983 -14.5982 -14.5982 0.5291 0.5291 0.5291 0.5291 5.1397 5.1397 5.1398 5.1398 9.7338 9.7338 9.7338 9.7338 9.8745 9.8745 9.8746 9.8746 k = 0.0226 0.0391 0.2887 ( 2436 PWs) bands (ev): -33.8617 -33.8617 -33.8617 -33.8617 -15.1258 -15.1258 -15.1258 -15.1258 -14.7361 -14.7361 -14.7361 -14.7361 -14.5966 -14.5966 -14.5965 -14.5965 0.5154 0.5154 0.5154 0.5154 5.1486 5.1486 5.1486 5.1486 9.7699 9.7699 9.7699 9.7699 9.8629 9.8629 9.8629 9.8629 k = 0.0169 0.0294 0.2887 ( 2434 PWs) bands (ev): -33.8619 -33.8619 -33.8619 -33.8619 -15.1255 -15.1255 -15.1255 -15.1255 -14.7352 -14.7352 -14.7352 -14.7352 -14.5952 -14.5952 -14.5952 -14.5952 0.5047 0.5047 0.5047 0.5047 5.1555 5.1555 5.1555 5.1555 9.7997 9.7997 9.7997 9.7997 9.8539 9.8539 9.8539 9.8539 k = 0.0113 0.0196 0.2887 ( 2434 PWs) bands (ev): -33.8621 -33.8621 -33.8621 -33.8621 -15.1254 -15.1254 -15.1254 -15.1254 -14.7346 -14.7346 -14.7346 -14.7346 -14.5942 -14.5942 -14.5942 -14.5942 0.4971 0.4971 0.4971 0.4971 5.1605 5.1605 5.1605 5.1605 9.8217 9.8217 9.8217 9.8217 9.8478 9.8478 9.8478 9.8478 k = 0.0056 0.0098 0.2887 ( 2438 PWs) bands (ev): -33.8622 -33.8622 -33.8622 -33.8622 -15.1253 -15.1253 -15.1253 -15.1253 -14.7342 -14.7342 -14.7342 -14.7342 -14.5937 -14.5937 -14.5937 -14.5937 0.4925 0.4925 0.4925 0.4925 5.1634 5.1634 5.1634 5.1634 9.8339 9.8339 9.8339 9.8339 9.8456 9.8456 9.8456 9.8456 k = 0.0000 0.0000 0.2887 ( 2438 PWs) bands (ev): -33.8622 -33.8622 -33.8622 -33.8622 -15.1252 -15.1252 -15.1252 -15.1252 -14.7341 -14.7341 -14.7341 -14.7341 -14.5935 -14.5935 -14.5935 -14.5935 0.4909 0.4909 0.4909 0.4909 5.1644 5.1644 5.1644 5.1644 9.8365 9.8365 9.8365 9.8365 9.8465 9.8465 9.8465 9.8465 k = 0.5000 0.2887 0.2887 ( 2396 PWs) bands (ev): -33.8262 -33.8262 -33.8262 -33.8262 -15.2296 -15.2296 -15.2296 -15.2296 -14.8776 -14.8776 -14.8776 -14.8776 -14.7079 -14.7079 -14.7079 -14.7079 3.0704 3.0704 3.0704 3.0704 3.1972 3.1972 3.1972 3.1972 8.4346 8.4346 8.4346 8.4346 10.7655 10.7655 10.7655 10.7655 k = 0.5000 0.2887 0.2776 ( 2428 PWs) bands (ev): -33.8266 -33.8266 -33.8260 -33.8260 -15.2304 -15.2304 -15.2291 -15.2291 -14.8786 -14.8786 -14.8769 -14.8769 -14.7096 -14.7096 -14.7065 -14.7065 3.0501 3.0501 3.0894 3.0894 3.1796 3.1796 3.2157 3.2157 8.4073 8.4073 8.4652 8.4652 10.7061 10.7061 10.8264 10.8264 k = 0.5000 0.2887 0.2665 ( 2432 PWs) bands (ev): -33.8268 -33.8268 -33.8257 -33.8257 -15.2309 -15.2309 -15.2283 -15.2283 -14.8796 -14.8796 -14.8761 -14.8761 -14.7112 -14.7112 -14.7049 -14.7049 3.0297 3.0297 3.1044 3.1044 3.1660 3.1660 3.2344 3.2344 8.3837 8.3837 8.4991 8.4991 10.6487 10.6487 10.8893 10.8893 k = 0.5000 0.2887 0.2554 ( 2432 PWs) bands (ev): -33.8271 -33.8271 -33.8254 -33.8254 -15.2313 -15.2313 -15.2275 -15.2275 -14.8806 -14.8806 -14.8753 -14.8753 -14.7129 -14.7129 -14.7034 -14.7034 3.0095 3.0095 3.1078 3.1078 3.1642 3.1642 3.2528 3.2528 8.3637 8.3637 8.5361 8.5361 10.5934 10.5934 10.9537 10.9537 k = 0.5000 0.2887 0.2443 ( 2430 PWs) bands (ev): -33.8274 -33.8274 -33.8251 -33.8251 -15.2317 -15.2317 -15.2267 -15.2267 -14.8816 -14.8816 -14.8746 -14.8746 -14.7145 -14.7145 -14.7020 -14.7020 2.9896 2.9896 3.0968 3.0968 3.1768 3.1768 3.2708 3.2708 8.3474 8.3474 8.5759 8.5759 10.5401 10.5401 10.9312 10.9312 k = 0.5000 0.2887 0.2332 ( 2428 PWs) bands (ev): -33.8277 -33.8277 -33.8248 -33.8248 -15.2319 -15.2319 -15.2258 -15.2258 -14.8827 -14.8827 -14.8739 -14.8739 -14.7162 -14.7162 -14.7006 -14.7006 2.9702 2.9702 3.0797 3.0797 3.1956 3.1956 3.2881 3.2881 8.3347 8.3347 8.6184 8.6184 10.4889 10.4889 10.8413 10.8413 k = 0.5000 0.2887 0.2221 ( 2424 PWs) bands (ev): -33.8279 -33.8279 -33.8246 -33.8246 -15.2320 -15.2320 -15.2249 -15.2249 -14.8837 -14.8837 -14.8733 -14.8733 -14.7179 -14.7179 -14.6992 -14.6992 2.9513 2.9513 3.0607 3.0607 3.2163 3.2163 3.3048 3.3048 8.3256 8.3256 8.6630 8.6630 10.4398 10.4398 10.7550 10.7550 k = 0.5000 0.2887 0.2110 ( 2424 PWs) bands (ev): -33.8282 -33.8282 -33.8243 -33.8243 -15.2321 -15.2321 -15.2240 -15.2240 -14.8848 -14.8848 -14.8727 -14.8727 -14.7195 -14.7195 -14.6979 -14.6979 2.9331 2.9331 3.0411 3.0411 3.2377 3.2377 3.3206 3.3206 8.3200 8.3200 8.7094 8.7094 10.3928 10.3928 10.6728 10.6728 k = 0.5000 0.2887 0.1999 ( 2424 PWs) bands (ev): -33.8285 -33.8285 -33.8240 -33.8240 -15.2320 -15.2320 -15.2231 -15.2231 -14.8859 -14.8859 -14.8722 -14.8722 -14.7211 -14.7211 -14.6967 -14.6967 2.9155 2.9155 3.0215 3.0215 3.2593 3.2593 3.3356 3.3356 8.3178 8.3178 8.7572 8.7572 10.3481 10.3481 10.5952 10.5952 k = 0.5000 0.2887 0.1888 ( 2424 PWs) bands (ev): -33.8287 -33.8287 -33.8238 -33.8238 -15.2318 -15.2318 -15.2222 -15.2222 -14.8870 -14.8870 -14.8718 -14.8718 -14.7228 -14.7228 -14.6955 -14.6955 2.8986 2.8986 3.0021 3.0021 3.2807 3.2807 3.3498 3.3498 8.3188 8.3188 8.8056 8.8056 10.3055 10.3055 10.5229 10.5229 k = 0.5000 0.2887 0.1777 ( 2428 PWs) bands (ev): -33.8289 -33.8289 -33.8236 -33.8236 -15.2316 -15.2316 -15.2214 -15.2214 -14.8881 -14.8881 -14.8715 -14.8715 -14.7244 -14.7244 -14.6944 -14.6944 2.8825 2.8825 2.9832 2.9832 3.3018 3.3018 3.3630 3.3630 8.3229 8.3229 8.8542 8.8542 10.2653 10.2653 10.4563 10.4563 k = 0.5000 0.2887 0.1665 ( 2428 PWs) bands (ev): -33.8292 -33.8292 -33.8233 -33.8233 -15.2312 -15.2312 -15.2206 -15.2206 -14.8892 -14.8892 -14.8711 -14.8711 -14.7259 -14.7259 -14.6934 -14.6934 2.8673 2.8673 2.9648 2.9648 3.3225 3.3225 3.3752 3.3752 8.3297 8.3297 8.9021 8.9021 10.2273 10.2273 10.3962 10.3962 k = 0.5000 0.2887 0.1554 ( 2432 PWs) bands (ev): -33.8294 -33.8294 -33.8231 -33.8231 -15.2308 -15.2308 -15.2198 -15.2198 -14.8902 -14.8902 -14.8708 -14.8708 -14.7274 -14.7274 -14.6924 -14.6924 2.8529 2.8529 2.9471 2.9471 3.3425 3.3425 3.3865 3.3865 8.3390 8.3390 8.9484 8.9484 10.1917 10.1917 10.3430 10.3430 k = 0.5000 0.2887 0.1443 ( 2442 PWs) bands (ev): -33.8296 -33.8296 -33.8229 -33.8229 -15.2303 -15.2303 -15.2192 -15.2192 -14.8913 -14.8913 -14.8707 -14.8707 -14.7289 -14.7289 -14.6915 -14.6915 2.8393 2.8393 2.9302 2.9302 3.3618 3.3618 3.3969 3.3969 8.3504 8.3504 8.9923 8.9923 10.1583 10.1583 10.2976 10.2976 k = 0.5000 0.2887 0.1332 ( 2438 PWs) bands (ev): -33.8298 -33.8298 -33.8227 -33.8227 -15.2297 -15.2297 -15.2186 -15.2186 -14.8922 -14.8922 -14.8705 -14.8705 -14.7302 -14.7302 -14.6907 -14.6907 2.8266 2.8266 2.9142 2.9142 3.3802 3.3802 3.4064 3.4064 8.3636 8.3636 9.0329 9.0329 10.1274 10.1274 10.2607 10.2607 k = 0.5000 0.2887 0.1221 ( 2434 PWs) bands (ev): -33.8300 -33.8300 -33.8225 -33.8225 -15.2290 -15.2290 -15.2181 -15.2181 -14.8930 -14.8930 -14.8703 -14.8703 -14.7315 -14.7315 -14.6899 -14.6899 2.8149 2.8149 2.8992 2.8992 3.3977 3.3977 3.4150 3.4150 8.3782 8.3782 9.0691 9.0691 10.0989 10.0989 10.2326 10.2326 k = 0.5000 0.2887 0.1110 ( 2430 PWs) bands (ev): -33.8302 -33.8302 -33.8223 -33.8223 -15.2282 -15.2282 -15.2176 -15.2176 -14.8938 -14.8938 -14.8701 -14.8701 -14.7327 -14.7327 -14.6892 -14.6892 2.8042 2.8042 2.8852 2.8852 3.4140 3.4140 3.4229 3.4229 8.3938 8.3938 9.1003 9.1003 10.0728 10.0728 10.2138 10.2138 k = 0.5000 0.2887 0.0999 ( 2434 PWs) bands (ev): -33.8303 -33.8303 -33.8222 -33.8222 -15.2274 -15.2274 -15.2173 -15.2173 -14.8946 -14.8946 -14.8701 -14.8701 -14.7339 -14.7339 -14.6886 -14.6886 2.7944 2.7944 2.8723 2.8723 3.4278 3.4278 3.4311 3.4311 8.4099 8.4099 9.1259 9.1259 10.0491 10.0491 10.2040 10.2040 k = 0.5000 0.2887 0.0888 ( 2428 PWs) bands (ev): -33.8305 -33.8305 -33.8220 -33.8220 -15.2266 -15.2266 -15.2171 -15.2171 -14.8953 -14.8953 -14.8699 -14.8699 -14.7349 -14.7349 -14.6880 -14.6880 2.7856 2.7856 2.8607 2.8607 3.4350 3.4350 3.4439 3.4439 8.4261 8.4261 9.1460 9.1460 10.0279 10.0279 10.2028 10.2028 k = 0.5000 0.2887 0.0777 ( 2428 PWs) bands (ev): -33.8306 -33.8306 -33.8219 -33.8219 -15.2258 -15.2258 -15.2170 -15.2170 -14.8960 -14.8960 -14.8698 -14.8698 -14.7358 -14.7358 -14.6874 -14.6874 2.7778 2.7778 2.8503 2.8503 3.4404 3.4404 3.4563 3.4563 8.4418 8.4418 9.1607 9.1607 10.0091 10.0091 10.2088 10.2088 k = 0.5000 0.2887 0.0666 ( 2436 PWs) bands (ev): -33.8307 -33.8307 -33.8218 -33.8218 -15.2250 -15.2250 -15.2170 -15.2170 -14.8966 -14.8966 -14.8698 -14.8698 -14.7367 -14.7367 -14.6870 -14.6870 2.7710 2.7710 2.8411 2.8411 3.4448 3.4448 3.4673 3.4673 8.4566 8.4566 9.1707 9.1707 9.9928 9.9928 10.2205 10.2205 k = 0.5000 0.2887 0.0555 ( 2436 PWs) bands (ev): -33.8308 -33.8308 -33.8217 -33.8217 -15.2242 -15.2242 -15.2170 -15.2170 -14.8971 -14.8971 -14.8698 -14.8698 -14.7374 -14.7374 -14.6866 -14.6866 2.7652 2.7652 2.8333 2.8333 3.4485 3.4485 3.4768 3.4768 8.4701 8.4701 9.1770 9.1770 9.9791 9.9791 10.2357 10.2357 k = 0.5000 0.2887 0.0444 ( 2440 PWs) bands (ev): -33.8309 -33.8309 -33.8217 -33.8217 -15.2234 -15.2234 -15.2172 -15.2172 -14.8975 -14.8975 -14.8697 -14.8697 -14.7381 -14.7381 -14.6863 -14.6863 2.7605 2.7605 2.8269 2.8269 3.4514 3.4514 3.4847 3.4847 8.4817 8.4817 9.1804 9.1804 9.9678 9.9678 10.2524 10.2524 k = 0.5000 0.2887 0.0333 ( 2436 PWs) bands (ev): -33.8309 -33.8309 -33.8216 -33.8216 -15.2227 -15.2227 -15.2174 -15.2174 -14.8978 -14.8978 -14.8697 -14.8697 -14.7385 -14.7385 -14.6861 -14.6861 2.7568 2.7568 2.8219 2.8219 3.4537 3.4537 3.4909 3.4909 8.4912 8.4912 9.1821 9.1821 9.9591 9.9591 10.2682 10.2682 k = 0.5000 0.2887 0.0222 ( 2436 PWs) bands (ev): -33.8310 -33.8310 -33.8216 -33.8216 -15.2221 -15.2221 -15.2176 -15.2176 -14.8981 -14.8981 -14.8697 -14.8697 -14.7389 -14.7389 -14.6859 -14.6859 2.7541 2.7541 2.8183 2.8183 3.4554 3.4554 3.4954 3.4954 8.4982 8.4982 9.1827 9.1827 9.9528 9.9528 10.2812 10.2812 k = 0.5000 0.2887 0.0111 ( 2432 PWs) bands (ev): -33.8310 -33.8310 -33.8215 -33.8215 -15.2217 -15.2217 -15.2178 -15.2178 -14.8982 -14.8982 -14.8696 -14.8696 -14.7391 -14.7391 -14.6858 -14.6858 2.7525 2.7525 2.8161 2.8161 3.4564 3.4564 3.4981 3.4981 8.5026 8.5026 9.1828 9.1828 9.9491 9.9491 10.2898 10.2898 k = 0.5000 0.2887-0.0000 ( 2432 PWs) bands (ev): -33.8310 -33.8310 -33.8215 -33.8215 -15.2215 -15.2215 -15.2179 -15.2179 -14.8982 -14.8982 -14.8696 -14.8696 -14.7391 -14.7391 -14.6857 -14.6857 2.7520 2.7520 2.8154 2.8154 3.4567 3.4567 3.4990 3.4990 8.5040 8.5040 9.1828 9.1828 9.9478 9.9478 10.2927 10.2927 k = 0.3333 0.5774-0.0000 ( 2433 PWs) bands (ev): -33.8218 -33.8218 -33.8218 -33.8218 -15.2204 -15.2204 -15.1876 -15.1876 -14.8611 -14.8611 -14.8391 -14.8391 -14.8379 -14.8379 -14.7832 -14.7832 3.0928 3.0928 3.2584 3.2584 3.2819 3.2819 3.6271 3.6271 8.6519 8.6519 8.6550 8.6550 9.5045 9.5045 10.7858 10.7866 k = 0.3333 0.5774 0.0111 ( 2433 PWs) bands (ev): -33.8218 -33.8218 -33.8218 -33.8218 -15.2204 -15.2204 -15.1876 -15.1876 -14.8615 -14.8615 -14.8391 -14.8391 -14.8374 -14.8374 -14.7832 -14.7832 3.0933 3.0933 3.2588 3.2588 3.2823 3.2823 3.6265 3.6265 8.6466 8.6466 8.6497 8.6497 9.5058 9.5058 10.7931 10.7934 k = 0.3333 0.5774 0.0222 ( 2427 PWs) bands (ev): -33.8218 -33.8218 -33.8218 -33.8218 -15.2206 -15.2206 -15.1876 -15.1876 -14.8627 -14.8627 -14.8389 -14.8389 -14.8361 -14.8361 -14.7832 -14.7832 3.0946 3.0946 3.2600 3.2600 3.2836 3.2836 3.6249 3.6249 8.6309 8.6309 8.6339 8.6339 9.5096 9.5096 10.8144 10.8152 k = 0.3333 0.5774 0.0333 ( 2427 PWs) bands (ev): -33.8218 -33.8218 -33.8218 -33.8218 -15.2208 -15.2208 -15.1877 -15.1877 -14.8645 -14.8645 -14.8386 -14.8386 -14.8342 -14.8342 -14.7832 -14.7832 3.0967 3.0967 3.2620 3.2620 3.2856 3.2856 3.6222 3.6222 8.6055 8.6055 8.6085 8.6085 9.5160 9.5160 10.8493 10.8501 k = 0.3333 0.5774 0.0444 ( 2427 PWs) bands (ev): -33.8218 -33.8218 -33.8218 -33.8218 -15.2212 -15.2212 -15.1877 -15.1877 -14.8666 -14.8666 -14.8383 -14.8383 -14.8320 -14.8320 -14.7832 -14.7832 3.0998 3.0998 3.2648 3.2648 3.2883 3.2883 3.6183 3.6183 8.5716 8.5716 8.5745 8.5745 9.5249 9.5249 10.8961 10.8965 k = 0.3333 0.5774 0.0555 ( 2424 PWs) bands (ev): -33.8218 -33.8218 -33.8218 -33.8218 -15.2216 -15.2216 -15.1878 -15.1878 -14.8690 -14.8690 -14.8378 -14.8378 -14.8295 -14.8295 -14.7832 -14.7832 3.1036 3.1036 3.2683 3.2683 3.2919 3.2919 3.6135 3.6135 8.5305 8.5305 8.5334 8.5334 9.5364 9.5364 10.9539 10.9541 k = 0.3333 0.5774 0.0666 ( 2424 PWs) bands (ev): -33.8218 -33.8218 -33.8218 -33.8218 -15.2221 -15.2221 -15.1880 -15.1880 -14.8714 -14.8714 -14.8373 -14.8373 -14.8270 -14.8270 -14.7832 -14.7832 3.1083 3.1083 3.2725 3.2725 3.2961 3.2961 3.6075 3.6075 8.4837 8.4837 8.4864 8.4864 9.5504 9.5504 11.0207 11.0210 k = 0.3333 0.5774 0.0777 ( 2424 PWs) bands (ev): -33.8218 -33.8218 -33.8218 -33.8218 -15.2227 -15.2227 -15.1881 -15.1881 -14.8738 -14.8738 -14.8366 -14.8366 -14.8244 -14.8244 -14.7831 -14.7831 3.1139 3.1139 3.2773 3.2773 3.3009 3.3009 3.6006 3.6006 8.4324 8.4324 8.4350 8.4350 9.5669 9.5669 11.0947 11.0948 k = 0.3333 0.5774 0.0888 ( 2418 PWs) bands (ev): -33.8217 -33.8217 -33.8217 -33.8217 -15.2233 -15.2233 -15.1882 -15.1882 -14.8762 -14.8762 -14.8360 -14.8360 -14.8218 -14.8218 -14.7831 -14.7831 3.1203 3.1203 3.2828 3.2828 3.3064 3.3064 3.5927 3.5927 8.3780 8.3780 8.3805 8.3805 9.5859 9.5859 11.1742 11.1744 k = 0.3333 0.5774 0.0999 ( 2418 PWs) bands (ev): -33.8217 -33.8217 -33.8217 -33.8217 -15.2240 -15.2240 -15.1884 -15.1884 -14.8786 -14.8786 -14.8352 -14.8352 -14.8194 -14.8194 -14.7830 -14.7830 3.1274 3.1274 3.2887 3.2887 3.3123 3.3123 3.5839 3.5839 8.3217 8.3217 8.3241 8.3241 9.6073 9.6073 11.2577 11.2579 k = 0.3333 0.5774 0.1110 ( 2424 PWs) bands (ev): -33.8218 -33.8218 -33.8218 -33.8218 -15.2248 -15.2248 -15.1886 -15.1886 -14.8809 -14.8809 -14.8345 -14.8345 -14.8171 -14.8171 -14.7828 -14.7828 3.1353 3.1353 3.2951 3.2951 3.3186 3.3186 3.5742 3.5742 8.2644 8.2644 8.2668 8.2668 9.6311 9.6311 11.3096 11.3169 k = 0.3333 0.5774 0.1221 ( 2424 PWs) bands (ev): -33.8218 -33.8218 -33.8218 -33.8218 -15.2256 -15.2256 -15.1888 -15.1888 -14.8831 -14.8831 -14.8336 -14.8336 -14.8149 -14.8149 -14.7825 -14.7825 3.1440 3.1440 3.3018 3.3018 3.3254 3.3254 3.5636 3.5636 8.2071 8.2071 8.2095 8.2095 9.6573 9.6573 11.2466 11.2466 k = 0.3333 0.5774 0.1332 ( 2421 PWs) bands (ev): -33.8218 -33.8218 -33.8218 -33.8218 -15.2263 -15.2263 -15.1890 -15.1890 -14.8851 -14.8851 -14.8328 -14.8328 -14.8129 -14.8129 -14.7822 -14.7822 3.1534 3.1534 3.3087 3.3087 3.3323 3.3323 3.5523 3.5523 8.1507 8.1507 8.1529 8.1529 9.6859 9.6859 11.1826 11.1826 k = 0.3333 0.5774 0.1443 ( 2415 PWs) bands (ev): -33.8217 -33.8217 -33.8217 -33.8217 -15.2271 -15.2271 -15.1892 -15.1892 -14.8870 -14.8870 -14.8319 -14.8319 -14.8112 -14.8112 -14.7817 -14.7817 3.1636 3.1636 3.3159 3.3159 3.3395 3.3395 3.5403 3.5403 8.0957 8.0957 8.0979 8.0979 9.7167 9.7167 11.1179 11.1179 k = 0.3333 0.5774 0.1554 ( 2418 PWs) bands (ev): -33.8217 -33.8217 -33.8217 -33.8217 -15.2279 -15.2279 -15.1894 -15.1894 -14.8889 -14.8889 -14.8310 -14.8310 -14.8097 -14.8097 -14.7812 -14.7812 3.1744 3.1744 3.3230 3.3230 3.3466 3.3466 3.5275 3.5275 8.0427 8.0427 8.0448 8.0448 9.7499 9.7499 11.0528 11.0528 k = 0.3333 0.5774 0.1665 ( 2424 PWs) bands (ev): -33.8218 -33.8218 -33.8218 -33.8218 -15.2288 -15.2288 -15.1897 -15.1897 -14.8906 -14.8906 -14.8302 -14.8302 -14.8084 -14.8084 -14.7806 -14.7806 3.1858 3.1858 3.3301 3.3301 3.3537 3.3537 3.5142 3.5142 7.9922 7.9922 7.9943 7.9943 9.7852 9.7852 10.9875 10.9875 k = 0.3333 0.5774 0.1777 ( 2424 PWs) bands (ev): -33.8218 -33.8218 -33.8218 -33.8218 -15.2295 -15.2295 -15.1899 -15.1899 -14.8921 -14.8921 -14.8294 -14.8294 -14.8073 -14.8073 -14.7799 -14.7799 3.1979 3.1979 3.3371 3.3371 3.3607 3.3607 3.5002 3.5002 7.9448 7.9448 7.9468 7.9468 9.8227 9.8227 10.9222 10.9222 k = 0.3333 0.5774 0.1888 ( 2439 PWs) bands (ev): -33.8218 -33.8218 -33.8218 -33.8218 -15.2303 -15.2303 -15.1901 -15.1901 -14.8936 -14.8936 -14.8287 -14.8287 -14.8065 -14.8065 -14.7792 -14.7792 3.2104 3.2104 3.3438 3.3438 3.3674 3.3674 3.4858 3.4858 7.9007 7.9007 7.9027 7.9027 9.8623 9.8623 10.8570 10.8570 k = 0.3333 0.5774 0.1999 ( 2433 PWs) bands (ev): -33.8218 -33.8218 -33.8218 -33.8218 -15.2310 -15.2310 -15.1903 -15.1903 -14.8948 -14.8948 -14.8279 -14.8279 -14.8058 -14.8058 -14.7784 -14.7784 3.2236 3.2236 3.3501 3.3501 3.3738 3.3738 3.4710 3.4710 7.8604 7.8604 7.8624 7.8624 9.9041 9.9041 10.7923 10.7923 k = 0.3333 0.5774 0.2110 ( 2427 PWs) bands (ev): -33.8218 -33.8218 -33.8218 -33.8218 -15.2316 -15.2316 -15.1905 -15.1905 -14.8959 -14.8959 -14.8273 -14.8273 -14.8053 -14.8053 -14.7776 -14.7776 3.2374 3.2374 3.3560 3.3560 3.3797 3.3797 3.4558 3.4558 7.8242 7.8242 7.8261 7.8261 9.9478 9.9478 10.7282 10.7282 k = 0.3333 0.5774 0.2221 ( 2427 PWs) bands (ev): -33.8218 -33.8218 -33.8218 -33.8218 -15.2321 -15.2321 -15.1906 -15.1906 -14.8968 -14.8968 -14.8267 -14.8267 -14.8049 -14.8049 -14.7769 -14.7769 3.2515 3.2515 3.3613 3.3613 3.3850 3.3850 3.4403 3.4403 7.7923 7.7923 7.7942 7.7942 9.9934 9.9934 10.6647 10.6647 k = 0.3333 0.5774 0.2332 ( 2430 PWs) bands (ev): -33.8218 -33.8218 -33.8218 -33.8218 -15.2326 -15.2326 -15.1908 -15.1908 -14.8976 -14.8976 -14.8262 -14.8262 -14.8046 -14.8046 -14.7763 -14.7763 3.2661 3.2661 3.3660 3.3660 3.3896 3.3896 3.4246 3.4246 7.7649 7.7649 7.7667 7.7667 10.0409 10.0409 10.6019 10.6019 k = 0.3333 0.5774 0.2443 ( 2433 PWs) bands (ev): -33.8218 -33.8218 -33.8218 -33.8218 -15.2330 -15.2330 -15.1909 -15.1909 -14.8983 -14.8983 -14.8257 -14.8257 -14.8044 -14.8044 -14.7757 -14.7757 3.2810 3.2810 3.3699 3.3699 3.3934 3.3934 3.4087 3.4087 7.7422 7.7422 7.7440 7.7440 10.0902 10.0902 10.5401 10.5401 k = 0.3333 0.5774 0.2554 ( 2442 PWs) bands (ev): -33.8218 -33.8218 -33.8218 -33.8218 -15.2334 -15.2334 -15.1910 -15.1910 -14.8988 -14.8988 -14.8255 -14.8255 -14.8042 -14.8042 -14.7753 -14.7753 3.2962 3.2962 3.3730 3.3730 3.3920 3.3920 3.3973 3.3973 7.7243 7.7243 7.7262 7.7262 10.1412 10.1412 10.4793 10.4793 k = 0.3333 0.5774 0.2665 ( 2442 PWs) bands (ev): -33.8218 -33.8218 -33.8218 -33.8218 -15.2336 -15.2336 -15.1911 -15.1911 -14.8992 -14.8992 -14.8252 -14.8252 -14.8041 -14.8041 -14.7750 -14.7750 3.3117 3.3117 3.3753 3.3753 3.3764 3.3764 3.3991 3.3991 7.7115 7.7115 7.7134 7.7134 10.1939 10.1939 10.4196 10.4196 k = 0.3333 0.5774 0.2776 ( 2424 PWs) bands (ev): -33.8217 -33.8217 -33.8217 -33.8217 -15.2337 -15.2337 -15.1910 -15.1910 -14.8993 -14.8993 -14.8250 -14.8250 -14.8040 -14.8040 -14.7747 -14.7747 3.3272 3.3272 3.3608 3.3608 3.3767 3.3767 3.4005 3.4005 7.7039 7.7039 7.7057 7.7057 10.2482 10.2482 10.3611 10.3611 k = 0.3333 0.5774 0.2887 ( 2424 PWs) bands (ev): -33.8217 -33.8217 -33.8217 -33.8217 -15.2337 -15.2337 -15.1911 -15.1911 -14.8994 -14.8994 -14.8250 -14.8250 -14.8040 -14.8040 -14.7746 -14.7746 3.3388 3.3388 3.3490 3.3490 3.3771 3.3771 3.4009 3.4009 7.7013 7.7013 7.7031 7.7031 10.3025 10.3025 10.3053 10.3053 Writing output data file CaH2.save init_run : 0.12s CPU 0.55s WALL ( 1 calls) electrons : 124.75s CPU 127.98s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.13s WALL ( 1 calls) potinit : 0.01s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 124.74s CPU 127.97s 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 : 0.03s CPU 0.04s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 367 calls) cegterg : 119.39s CPU 121.43s WALL ( 911 calls) Called by sum_band: Called by *egterg: h_psi : 54.88s CPU 55.98s WALL ( 16512 calls) s_psi : 2.32s CPU 2.37s WALL ( 16512 calls) g_psi : 0.14s CPU 0.17s WALL ( 15234 calls) cdiaghg : 56.91s CPU 57.87s WALL ( 15601 calls) cegterg:over : 3.48s CPU 3.50s WALL ( 15234 calls) cegterg:upda : 2.70s CPU 2.67s WALL ( 15234 calls) cegterg:last : 1.21s CPU 1.33s WALL ( 2122 calls) cdiaghg:chol : 2.96s CPU 2.85s WALL ( 15601 calls) cdiaghg:inve : 1.43s CPU 1.35s WALL ( 15601 calls) cdiaghg:para : 3.50s CPU 3.38s WALL ( 31202 calls) Called by h_psi: h_psi:vloc : 49.22s CPU 50.28s WALL ( 16512 calls) h_psi:vnl : 5.56s CPU 5.61s WALL ( 16512 calls) add_vuspsi : 2.86s CPU 2.98s WALL ( 16512 calls) General routines calbec : 2.66s CPU 2.60s WALL ( 16512 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 46.64s CPU 47.65s WALL ( 858632 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.10s CPU 0.17s WALL ( 734 calls) Parallel routines fft_scatter : 19.59s CPU 20.07s WALL ( 858655 calls) PWSCF : 2m13.89s CPU 2m49.62s WALL This run was terminated on: 16:41:54 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=