Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 5:44:25 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./KLiS.save/ file K.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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 39 39 10 2751 2751 388 Max 40 40 11 2757 2757 401 Sum 2815 2815 769 198279 198279 28387 bravais-lattice index = 14 lattice parameter (alat) = 9.9589 a.u. unit-cell volume = 1404.8031 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.958856 celldm(2)= 1.000000 celldm(3)= 1.642315 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 1.642315 ) 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 0.608897 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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 S 6.00 32.06500 S( 1.00) Li 3.00 6.94100 Li( 1.00) K 9.00 39.09830 K( 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 ) ( 0.8211575 ) 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 ) ( 0.8211575 ) 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 ) ( 0.8211575 ) 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 ) ( 0.8211575 ) 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 ) ( 0.8211575 ) 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 ) ( 0.8211575 ) 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 ) ( 0.8211575 ) 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 ) ( 0.8211575 ) 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 ) ( 0.8211575 ) 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 ) ( 0.8211575 ) 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 ) ( 0.8211575 ) 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 ) ( 0.8211575 ) 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= 256 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0142857 0.0082479 -0.0000000), wk = 0.0039062 k( 3) = ( 0.0285714 0.0164957 -0.0000000), wk = 0.0039062 k( 4) = ( 0.0428571 0.0247436 -0.0000000), wk = 0.0039062 k( 5) = ( 0.0571429 0.0329914 -0.0000000), wk = 0.0039062 k( 6) = ( 0.0714286 0.0412393 -0.0000000), wk = 0.0039062 k( 7) = ( 0.0857143 0.0494872 -0.0000000), wk = 0.0039062 k( 8) = ( 0.1000000 0.0577350 -0.0000000), wk = 0.0039062 k( 9) = ( 0.1142857 0.0659829 -0.0000000), wk = 0.0039062 k( 10) = ( 0.1285714 0.0742307 -0.0000000), wk = 0.0039062 k( 11) = ( 0.1428571 0.0824786 -0.0000000), wk = 0.0039062 k( 12) = ( 0.1571429 0.0907265 -0.0000000), wk = 0.0039062 k( 13) = ( 0.1714286 0.0989743 -0.0000000), wk = 0.0039062 k( 14) = ( 0.1857143 0.1072222 -0.0000000), wk = 0.0039062 k( 15) = ( 0.2000000 0.1154701 -0.0000000), wk = 0.0039062 k( 16) = ( 0.2142857 0.1237179 -0.0000000), wk = 0.0039062 k( 17) = ( 0.2285714 0.1319658 -0.0000000), wk = 0.0039062 k( 18) = ( 0.2428571 0.1402136 -0.0000000), wk = 0.0039062 k( 19) = ( 0.2571429 0.1484615 -0.0000000), wk = 0.0039062 k( 20) = ( 0.2714286 0.1567094 -0.0000000), wk = 0.0039062 k( 21) = ( 0.2857143 0.1649572 -0.0000000), wk = 0.0039062 k( 22) = ( 0.3000000 0.1732051 -0.0000000), wk = 0.0039062 k( 23) = ( 0.3142857 0.1814529 -0.0000000), wk = 0.0039062 k( 24) = ( 0.3285714 0.1897008 -0.0000000), wk = 0.0039062 k( 25) = ( 0.3428571 0.1979487 -0.0000000), wk = 0.0039062 k( 26) = ( 0.3571429 0.2061965 -0.0000000), wk = 0.0039062 k( 27) = ( 0.3714286 0.2144444 -0.0000000), wk = 0.0039062 k( 28) = ( 0.3857143 0.2226922 -0.0000000), wk = 0.0039062 k( 29) = ( 0.4000000 0.2309401 -0.0000000), wk = 0.0039062 k( 30) = ( 0.4142857 0.2391880 -0.0000000), wk = 0.0039062 k( 31) = ( 0.4285714 0.2474358 -0.0000000), wk = 0.0039062 k( 32) = ( 0.4428571 0.2556837 -0.0000000), wk = 0.0039062 k( 33) = ( 0.4571429 0.2639316 -0.0000000), wk = 0.0039062 k( 34) = ( 0.4714286 0.2721794 -0.0000000), wk = 0.0039062 k( 35) = ( 0.4857143 0.2804273 -0.0000000), wk = 0.0039062 k( 36) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0039062 k( 37) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0039062 k( 38) = ( 0.4916667 0.3031089 -0.0000000), wk = 0.0039062 k( 39) = ( 0.4833333 0.3175426 -0.0000000), wk = 0.0039062 k( 40) = ( 0.4750000 0.3319764 -0.0000000), wk = 0.0039062 k( 41) = ( 0.4666667 0.3464102 -0.0000000), wk = 0.0039062 k( 42) = ( 0.4583333 0.3608439 -0.0000000), wk = 0.0039062 k( 43) = ( 0.4500000 0.3752777 -0.0000000), wk = 0.0039062 k( 44) = ( 0.4416667 0.3897114 -0.0000000), wk = 0.0039062 k( 45) = ( 0.4333333 0.4041452 -0.0000000), wk = 0.0039062 k( 46) = ( 0.4250000 0.4185789 -0.0000000), wk = 0.0039062 k( 47) = ( 0.4166667 0.4330127 -0.0000000), wk = 0.0039062 k( 48) = ( 0.4083333 0.4474465 -0.0000000), wk = 0.0039062 k( 49) = ( 0.4000000 0.4618802 -0.0000000), wk = 0.0039062 k( 50) = ( 0.3916667 0.4763140 -0.0000000), wk = 0.0039062 k( 51) = ( 0.3833333 0.4907477 -0.0000000), wk = 0.0039062 k( 52) = ( 0.3750000 0.5051815 -0.0000000), wk = 0.0039062 k( 53) = ( 0.3666667 0.5196152 -0.0000000), wk = 0.0039062 k( 54) = ( 0.3583333 0.5340490 -0.0000000), wk = 0.0039062 k( 55) = ( 0.3500000 0.5484828 -0.0000000), wk = 0.0039062 k( 56) = ( 0.3416667 0.5629165 -0.0000000), wk = 0.0039062 k( 57) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0039062 k( 58) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0039062 k( 59) = ( 0.3250000 0.5629165 -0.0000000), wk = 0.0039062 k( 60) = ( 0.3166667 0.5484828 -0.0000000), wk = 0.0039062 k( 61) = ( 0.3083333 0.5340490 -0.0000000), wk = 0.0039062 k( 62) = ( 0.3000000 0.5196152 -0.0000000), wk = 0.0039062 k( 63) = ( 0.2916667 0.5051815 -0.0000000), wk = 0.0039062 k( 64) = ( 0.2833333 0.4907477 -0.0000000), wk = 0.0039062 k( 65) = ( 0.2750000 0.4763140 -0.0000000), wk = 0.0039062 k( 66) = ( 0.2666667 0.4618802 -0.0000000), wk = 0.0039062 k( 67) = ( 0.2583333 0.4474465 -0.0000000), wk = 0.0039062 k( 68) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0039062 k( 69) = ( 0.2416667 0.4185790 -0.0000000), wk = 0.0039062 k( 70) = ( 0.2333333 0.4041452 -0.0000000), wk = 0.0039062 k( 71) = ( 0.2250000 0.3897114 -0.0000000), wk = 0.0039062 k( 72) = ( 0.2166667 0.3752777 -0.0000000), wk = 0.0039062 k( 73) = ( 0.2083333 0.3608439 -0.0000000), wk = 0.0039062 k( 74) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0039062 k( 75) = ( 0.1916667 0.3319764 -0.0000000), wk = 0.0039062 k( 76) = ( 0.1833333 0.3175426 -0.0000000), wk = 0.0039062 k( 77) = ( 0.1750000 0.3031089 -0.0000000), wk = 0.0039062 k( 78) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0039062 k( 79) = ( 0.1583333 0.2742414 -0.0000000), wk = 0.0039062 k( 80) = ( 0.1500000 0.2598076 -0.0000000), wk = 0.0039062 k( 81) = ( 0.1416667 0.2453739 -0.0000000), wk = 0.0039062 k( 82) = ( 0.1333333 0.2309401 -0.0000000), wk = 0.0039062 k( 83) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0039062 k( 84) = ( 0.1166667 0.2020726 -0.0000000), wk = 0.0039062 k( 85) = ( 0.1083333 0.1876388 -0.0000000), wk = 0.0039062 k( 86) = ( 0.1000000 0.1732051 -0.0000000), wk = 0.0039062 k( 87) = ( 0.0916667 0.1587713 -0.0000000), wk = 0.0039062 k( 88) = ( 0.0833333 0.1443376 -0.0000000), wk = 0.0039062 k( 89) = ( 0.0750000 0.1299038 -0.0000000), wk = 0.0039062 k( 90) = ( 0.0666667 0.1154701 -0.0000000), wk = 0.0039062 k( 91) = ( 0.0583333 0.1010363 -0.0000000), wk = 0.0039062 k( 92) = ( 0.0500000 0.0866025 -0.0000000), wk = 0.0039062 k( 93) = ( 0.0416667 0.0721688 -0.0000000), wk = 0.0039062 k( 94) = ( 0.0333333 0.0577350 -0.0000000), wk = 0.0039062 k( 95) = ( 0.0250000 0.0433013 -0.0000000), wk = 0.0039062 k( 96) = ( 0.0166667 0.0288675 -0.0000000), wk = 0.0039062 k( 97) = ( 0.0083333 0.0144338 -0.0000000), wk = 0.0039062 k( 98) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 99) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 100) = ( 0.0000000 0.0000000 0.0160236), wk = 0.0039062 k( 101) = ( 0.0000000 0.0000000 0.0320472), wk = 0.0039062 k( 102) = ( 0.0000000 0.0000000 0.0480708), wk = 0.0039062 k( 103) = ( 0.0000000 0.0000000 0.0640944), wk = 0.0039062 k( 104) = ( 0.0000000 0.0000000 0.0801180), wk = 0.0039062 k( 105) = ( 0.0000000 0.0000000 0.0961416), wk = 0.0039062 k( 106) = ( 0.0000000 0.0000000 0.1121652), wk = 0.0039062 k( 107) = ( 0.0000000 0.0000000 0.1281888), wk = 0.0039062 k( 108) = ( 0.0000000 0.0000000 0.1442124), wk = 0.0039062 k( 109) = ( 0.0000000 0.0000000 0.1602359), wk = 0.0039062 k( 110) = ( 0.0000000 0.0000000 0.1762595), wk = 0.0039062 k( 111) = ( 0.0000000 0.0000000 0.1922831), wk = 0.0039062 k( 112) = ( 0.0000000 0.0000000 0.2083067), wk = 0.0039062 k( 113) = ( 0.0000000 0.0000000 0.2243303), wk = 0.0039062 k( 114) = ( 0.0000000 0.0000000 0.2403539), wk = 0.0039062 k( 115) = ( 0.0000000 0.0000000 0.2563775), wk = 0.0039062 k( 116) = ( 0.0000000 0.0000000 0.2724011), wk = 0.0039062 k( 117) = ( 0.0000000 0.0000000 0.2884247), wk = 0.0039062 k( 118) = ( 0.0000000 0.0000000 0.3044483), wk = 0.0039062 k( 119) = ( 0.0000000 0.0000000 0.3044483), wk = 0.0039062 k( 120) = ( 0.0142857 0.0082479 0.3044483), wk = 0.0039062 k( 121) = ( 0.0285714 0.0164957 0.3044483), wk = 0.0039062 k( 122) = ( 0.0428571 0.0247436 0.3044483), wk = 0.0039062 k( 123) = ( 0.0571429 0.0329914 0.3044483), wk = 0.0039062 k( 124) = ( 0.0714286 0.0412393 0.3044483), wk = 0.0039062 k( 125) = ( 0.0857143 0.0494872 0.3044483), wk = 0.0039062 k( 126) = ( 0.1000000 0.0577350 0.3044483), wk = 0.0039062 k( 127) = ( 0.1142857 0.0659829 0.3044483), wk = 0.0039062 k( 128) = ( 0.1285714 0.0742307 0.3044483), wk = 0.0039062 k( 129) = ( 0.1428571 0.0824786 0.3044483), wk = 0.0039062 k( 130) = ( 0.1571429 0.0907265 0.3044483), wk = 0.0039062 k( 131) = ( 0.1714286 0.0989743 0.3044483), wk = 0.0039062 k( 132) = ( 0.1857143 0.1072222 0.3044483), wk = 0.0039062 k( 133) = ( 0.2000000 0.1154701 0.3044483), wk = 0.0039062 k( 134) = ( 0.2142857 0.1237179 0.3044483), wk = 0.0039062 k( 135) = ( 0.2285714 0.1319658 0.3044483), wk = 0.0039062 k( 136) = ( 0.2428571 0.1402136 0.3044483), wk = 0.0039062 k( 137) = ( 0.2571429 0.1484615 0.3044483), wk = 0.0039062 k( 138) = ( 0.2714286 0.1567094 0.3044483), wk = 0.0039062 k( 139) = ( 0.2857143 0.1649572 0.3044483), wk = 0.0039062 k( 140) = ( 0.3000000 0.1732051 0.3044483), wk = 0.0039062 k( 141) = ( 0.3142857 0.1814529 0.3044483), wk = 0.0039062 k( 142) = ( 0.3285714 0.1897008 0.3044483), wk = 0.0039062 k( 143) = ( 0.3428571 0.1979487 0.3044483), wk = 0.0039062 k( 144) = ( 0.3571429 0.2061965 0.3044483), wk = 0.0039062 k( 145) = ( 0.3714286 0.2144444 0.3044483), wk = 0.0039062 k( 146) = ( 0.3857143 0.2226922 0.3044483), wk = 0.0039062 k( 147) = ( 0.4000000 0.2309401 0.3044483), wk = 0.0039062 k( 148) = ( 0.4142857 0.2391880 0.3044483), wk = 0.0039062 k( 149) = ( 0.4285714 0.2474358 0.3044483), wk = 0.0039062 k( 150) = ( 0.4428571 0.2556837 0.3044483), wk = 0.0039062 k( 151) = ( 0.4571429 0.2639316 0.3044483), wk = 0.0039062 k( 152) = ( 0.4714286 0.2721794 0.3044483), wk = 0.0039062 k( 153) = ( 0.4857143 0.2804273 0.3044483), wk = 0.0039062 k( 154) = ( 0.5000000 0.2886751 0.3044483), wk = 0.0039062 k( 155) = ( 0.5000000 0.2886751 0.3044483), wk = 0.0039062 k( 156) = ( 0.4916667 0.3031089 0.3044483), wk = 0.0039062 k( 157) = ( 0.4833333 0.3175426 0.3044483), wk = 0.0039062 k( 158) = ( 0.4750000 0.3319764 0.3044483), wk = 0.0039062 k( 159) = ( 0.4666667 0.3464102 0.3044483), wk = 0.0039062 k( 160) = ( 0.4583333 0.3608439 0.3044483), wk = 0.0039062 k( 161) = ( 0.4500000 0.3752777 0.3044483), wk = 0.0039062 k( 162) = ( 0.4416667 0.3897114 0.3044483), wk = 0.0039062 k( 163) = ( 0.4333333 0.4041452 0.3044483), wk = 0.0039062 k( 164) = ( 0.4250000 0.4185789 0.3044483), wk = 0.0039062 k( 165) = ( 0.4166667 0.4330127 0.3044483), wk = 0.0039062 k( 166) = ( 0.4083333 0.4474465 0.3044483), wk = 0.0039062 k( 167) = ( 0.4000000 0.4618802 0.3044483), wk = 0.0039062 k( 168) = ( 0.3916667 0.4763140 0.3044483), wk = 0.0039062 k( 169) = ( 0.3833333 0.4907477 0.3044483), wk = 0.0039062 k( 170) = ( 0.3750000 0.5051815 0.3044483), wk = 0.0039062 k( 171) = ( 0.3666667 0.5196152 0.3044483), wk = 0.0039062 k( 172) = ( 0.3583333 0.5340490 0.3044483), wk = 0.0039062 k( 173) = ( 0.3500000 0.5484828 0.3044483), wk = 0.0039062 k( 174) = ( 0.3416667 0.5629165 0.3044483), wk = 0.0039062 k( 175) = ( 0.3333333 0.5773503 0.3044483), wk = 0.0039062 k( 176) = ( 0.3333333 0.5773503 0.3044483), wk = 0.0039062 k( 177) = ( 0.3250000 0.5629165 0.3044483), wk = 0.0039062 k( 178) = ( 0.3166667 0.5484828 0.3044483), wk = 0.0039062 k( 179) = ( 0.3083333 0.5340490 0.3044483), wk = 0.0039062 k( 180) = ( 0.3000000 0.5196152 0.3044483), wk = 0.0039062 k( 181) = ( 0.2916667 0.5051815 0.3044483), wk = 0.0039062 k( 182) = ( 0.2833333 0.4907477 0.3044483), wk = 0.0039062 k( 183) = ( 0.2750000 0.4763140 0.3044483), wk = 0.0039062 k( 184) = ( 0.2666667 0.4618802 0.3044483), wk = 0.0039062 k( 185) = ( 0.2583333 0.4474465 0.3044483), wk = 0.0039062 k( 186) = ( 0.2500000 0.4330127 0.3044483), wk = 0.0039062 k( 187) = ( 0.2416667 0.4185790 0.3044483), wk = 0.0039062 k( 188) = ( 0.2333333 0.4041452 0.3044483), wk = 0.0039062 k( 189) = ( 0.2250000 0.3897114 0.3044483), wk = 0.0039062 k( 190) = ( 0.2166667 0.3752777 0.3044483), wk = 0.0039062 k( 191) = ( 0.2083333 0.3608439 0.3044483), wk = 0.0039062 k( 192) = ( 0.2000000 0.3464102 0.3044483), wk = 0.0039062 k( 193) = ( 0.1916667 0.3319764 0.3044483), wk = 0.0039062 k( 194) = ( 0.1833333 0.3175426 0.3044483), wk = 0.0039062 k( 195) = ( 0.1750000 0.3031089 0.3044483), wk = 0.0039062 k( 196) = ( 0.1666667 0.2886751 0.3044483), wk = 0.0039062 k( 197) = ( 0.1583333 0.2742414 0.3044483), wk = 0.0039062 k( 198) = ( 0.1500000 0.2598076 0.3044483), wk = 0.0039062 k( 199) = ( 0.1416667 0.2453739 0.3044483), wk = 0.0039062 k( 200) = ( 0.1333333 0.2309401 0.3044483), wk = 0.0039062 k( 201) = ( 0.1250000 0.2165064 0.3044483), wk = 0.0039062 k( 202) = ( 0.1166667 0.2020726 0.3044483), wk = 0.0039062 k( 203) = ( 0.1083333 0.1876388 0.3044483), wk = 0.0039062 k( 204) = ( 0.1000000 0.1732051 0.3044483), wk = 0.0039062 k( 205) = ( 0.0916667 0.1587713 0.3044483), wk = 0.0039062 k( 206) = ( 0.0833333 0.1443376 0.3044483), wk = 0.0039062 k( 207) = ( 0.0750000 0.1299038 0.3044483), wk = 0.0039062 k( 208) = ( 0.0666667 0.1154701 0.3044483), wk = 0.0039062 k( 209) = ( 0.0583333 0.1010363 0.3044483), wk = 0.0039062 k( 210) = ( 0.0500000 0.0866025 0.3044483), wk = 0.0039062 k( 211) = ( 0.0416667 0.0721688 0.3044483), wk = 0.0039062 k( 212) = ( 0.0333333 0.0577350 0.3044483), wk = 0.0039062 k( 213) = ( 0.0250000 0.0433013 0.3044483), wk = 0.0039062 k( 214) = ( 0.0166667 0.0288675 0.3044483), wk = 0.0039062 k( 215) = ( 0.0083333 0.0144338 0.3044483), wk = 0.0039062 k( 216) = ( 0.0000000 0.0000000 0.3044483), wk = 0.0039062 k( 217) = ( 0.5000000 0.2886751 0.3044483), wk = 0.0039062 k( 218) = ( 0.5000000 0.2886751 0.2884247), wk = 0.0039062 k( 219) = ( 0.5000000 0.2886751 0.2724011), wk = 0.0039062 k( 220) = ( 0.5000000 0.2886751 0.2563775), wk = 0.0039062 k( 221) = ( 0.5000000 0.2886751 0.2403539), wk = 0.0039062 k( 222) = ( 0.5000000 0.2886751 0.2243303), wk = 0.0039062 k( 223) = ( 0.5000000 0.2886751 0.2083067), wk = 0.0039062 k( 224) = ( 0.5000000 0.2886751 0.1922831), wk = 0.0039062 k( 225) = ( 0.5000000 0.2886751 0.1762595), wk = 0.0039062 k( 226) = ( 0.5000000 0.2886751 0.1602359), wk = 0.0039062 k( 227) = ( 0.5000000 0.2886751 0.1442124), wk = 0.0039062 k( 228) = ( 0.5000000 0.2886751 0.1281888), wk = 0.0039062 k( 229) = ( 0.5000000 0.2886751 0.1121652), wk = 0.0039062 k( 230) = ( 0.5000000 0.2886751 0.0961416), wk = 0.0039062 k( 231) = ( 0.5000000 0.2886751 0.0801180), wk = 0.0039062 k( 232) = ( 0.5000000 0.2886751 0.0640944), wk = 0.0039062 k( 233) = ( 0.5000000 0.2886751 0.0480708), wk = 0.0039062 k( 234) = ( 0.5000000 0.2886751 0.0320472), wk = 0.0039062 k( 235) = ( 0.5000000 0.2886751 0.0160236), wk = 0.0039062 k( 236) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0039062 k( 237) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0039062 k( 238) = ( 0.3333333 0.5773503 0.0160236), wk = 0.0039062 k( 239) = ( 0.3333333 0.5773503 0.0320472), wk = 0.0039062 k( 240) = ( 0.3333333 0.5773503 0.0480708), wk = 0.0039062 k( 241) = ( 0.3333333 0.5773503 0.0640944), wk = 0.0039062 k( 242) = ( 0.3333333 0.5773503 0.0801180), wk = 0.0039062 k( 243) = ( 0.3333333 0.5773503 0.0961416), wk = 0.0039062 k( 244) = ( 0.3333333 0.5773503 0.1121652), wk = 0.0039062 k( 245) = ( 0.3333333 0.5773503 0.1281888), wk = 0.0039062 k( 246) = ( 0.3333333 0.5773503 0.1442124), wk = 0.0039062 k( 247) = ( 0.3333333 0.5773503 0.1602359), wk = 0.0039062 k( 248) = ( 0.3333333 0.5773503 0.1762595), wk = 0.0039062 k( 249) = ( 0.3333333 0.5773503 0.1922831), wk = 0.0039062 k( 250) = ( 0.3333333 0.5773503 0.2083067), wk = 0.0039062 k( 251) = ( 0.3333333 0.5773503 0.2243303), wk = 0.0039062 k( 252) = ( 0.3333333 0.5773503 0.2403539), wk = 0.0039062 k( 253) = ( 0.3333333 0.5773503 0.2563775), wk = 0.0039062 k( 254) = ( 0.3333333 0.5773503 0.2724011), wk = 0.0039062 k( 255) = ( 0.3333333 0.5773503 0.2884247), wk = 0.0039062 k( 256) = ( 0.3333333 0.5773503 0.3044483), wk = 0.0039062 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0142857 -0.0000000 -0.0000000), wk = 0.0039062 k( 3) = ( 0.0285714 0.0000000 -0.0000000), wk = 0.0039062 k( 4) = ( 0.0428571 0.0000000 -0.0000000), wk = 0.0039062 k( 5) = ( 0.0571429 0.0000000 -0.0000000), wk = 0.0039062 k( 6) = ( 0.0714286 -0.0000000 -0.0000000), wk = 0.0039062 k( 7) = ( 0.0857143 0.0000000 -0.0000000), wk = 0.0039062 k( 8) = ( 0.1000000 -0.0000000 -0.0000000), wk = 0.0039062 k( 9) = ( 0.1142857 0.0000000 -0.0000000), wk = 0.0039062 k( 10) = ( 0.1285714 0.0000000 -0.0000000), wk = 0.0039062 k( 11) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0039062 k( 12) = ( 0.1571429 0.0000000 -0.0000000), wk = 0.0039062 k( 13) = ( 0.1714286 0.0000000 -0.0000000), wk = 0.0039062 k( 14) = ( 0.1857143 -0.0000000 -0.0000000), wk = 0.0039062 k( 15) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0039062 k( 16) = ( 0.2142857 -0.0000000 -0.0000000), wk = 0.0039062 k( 17) = ( 0.2285714 -0.0000000 -0.0000000), wk = 0.0039062 k( 18) = ( 0.2428571 -0.0000000 -0.0000000), wk = 0.0039062 k( 19) = ( 0.2571429 0.0000000 -0.0000000), wk = 0.0039062 k( 20) = ( 0.2714286 0.0000000 -0.0000000), wk = 0.0039062 k( 21) = ( 0.2857143 0.0000000 -0.0000000), wk = 0.0039062 k( 22) = ( 0.3000000 0.0000000 -0.0000000), wk = 0.0039062 k( 23) = ( 0.3142857 0.0000000 -0.0000000), wk = 0.0039062 k( 24) = ( 0.3285714 0.0000000 -0.0000000), wk = 0.0039062 k( 25) = ( 0.3428571 0.0000000 -0.0000000), wk = 0.0039062 k( 26) = ( 0.3571429 -0.0000000 -0.0000000), wk = 0.0039062 k( 27) = ( 0.3714286 -0.0000000 -0.0000000), wk = 0.0039062 k( 28) = ( 0.3857143 -0.0000000 -0.0000000), wk = 0.0039062 k( 29) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0039062 k( 30) = ( 0.4142857 -0.0000000 -0.0000000), wk = 0.0039062 k( 31) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0039062 k( 32) = ( 0.4428571 -0.0000000 -0.0000000), wk = 0.0039062 k( 33) = ( 0.4571429 -0.0000000 -0.0000000), wk = 0.0039062 k( 34) = ( 0.4714286 0.0000000 -0.0000000), wk = 0.0039062 k( 35) = ( 0.4857143 -0.0000000 -0.0000000), wk = 0.0039062 k( 36) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0039062 k( 37) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0039062 k( 38) = ( 0.4916667 0.0166667 -0.0000000), wk = 0.0039062 k( 39) = ( 0.4833333 0.0333333 -0.0000000), wk = 0.0039062 k( 40) = ( 0.4750000 0.0500000 -0.0000000), wk = 0.0039062 k( 41) = ( 0.4666667 0.0666667 -0.0000000), wk = 0.0039062 k( 42) = ( 0.4583333 0.0833333 -0.0000000), wk = 0.0039062 k( 43) = ( 0.4500000 0.1000000 -0.0000000), wk = 0.0039062 k( 44) = ( 0.4416667 0.1166667 -0.0000000), wk = 0.0039062 k( 45) = ( 0.4333333 0.1333333 -0.0000000), wk = 0.0039062 k( 46) = ( 0.4250000 0.1500000 -0.0000000), wk = 0.0039062 k( 47) = ( 0.4166667 0.1666667 -0.0000000), wk = 0.0039062 k( 48) = ( 0.4083333 0.1833333 -0.0000000), wk = 0.0039062 k( 49) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0039062 k( 50) = ( 0.3916667 0.2166667 -0.0000000), wk = 0.0039062 k( 51) = ( 0.3833333 0.2333333 0.0000000), wk = 0.0039062 k( 52) = ( 0.3750000 0.2500000 -0.0000000), wk = 0.0039062 k( 53) = ( 0.3666667 0.2666667 -0.0000000), wk = 0.0039062 k( 54) = ( 0.3583333 0.2833333 -0.0000000), wk = 0.0039062 k( 55) = ( 0.3500000 0.3000000 -0.0000000), wk = 0.0039062 k( 56) = ( 0.3416667 0.3166667 -0.0000000), wk = 0.0039062 k( 57) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0039062 k( 58) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0039062 k( 59) = ( 0.3250000 0.3250000 0.0000000), wk = 0.0039062 k( 60) = ( 0.3166667 0.3166667 -0.0000000), wk = 0.0039062 k( 61) = ( 0.3083333 0.3083333 0.0000000), wk = 0.0039062 k( 62) = ( 0.3000000 0.3000000 -0.0000000), wk = 0.0039062 k( 63) = ( 0.2916667 0.2916667 -0.0000000), wk = 0.0039062 k( 64) = ( 0.2833333 0.2833333 -0.0000000), wk = 0.0039062 k( 65) = ( 0.2750000 0.2750000 -0.0000000), wk = 0.0039062 k( 66) = ( 0.2666667 0.2666667 -0.0000000), wk = 0.0039062 k( 67) = ( 0.2583333 0.2583333 -0.0000000), wk = 0.0039062 k( 68) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0039062 k( 69) = ( 0.2416667 0.2416667 -0.0000000), wk = 0.0039062 k( 70) = ( 0.2333333 0.2333333 -0.0000000), wk = 0.0039062 k( 71) = ( 0.2250000 0.2250000 0.0000000), wk = 0.0039062 k( 72) = ( 0.2166667 0.2166667 -0.0000000), wk = 0.0039062 k( 73) = ( 0.2083333 0.2083333 0.0000000), wk = 0.0039062 k( 74) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0039062 k( 75) = ( 0.1916667 0.1916667 -0.0000000), wk = 0.0039062 k( 76) = ( 0.1833333 0.1833333 -0.0000000), wk = 0.0039062 k( 77) = ( 0.1750000 0.1750000 -0.0000000), wk = 0.0039062 k( 78) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0039062 k( 79) = ( 0.1583333 0.1583333 -0.0000000), wk = 0.0039062 k( 80) = ( 0.1500000 0.1500000 -0.0000000), wk = 0.0039062 k( 81) = ( 0.1416667 0.1416667 -0.0000000), wk = 0.0039062 k( 82) = ( 0.1333333 0.1333333 -0.0000000), wk = 0.0039062 k( 83) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0039062 k( 84) = ( 0.1166667 0.1166667 -0.0000000), wk = 0.0039062 k( 85) = ( 0.1083333 0.1083333 -0.0000000), wk = 0.0039062 k( 86) = ( 0.1000000 0.1000000 -0.0000000), wk = 0.0039062 k( 87) = ( 0.0916667 0.0916667 -0.0000000), wk = 0.0039062 k( 88) = ( 0.0833333 0.0833333 -0.0000000), wk = 0.0039062 k( 89) = ( 0.0750000 0.0750000 -0.0000000), wk = 0.0039062 k( 90) = ( 0.0666667 0.0666667 -0.0000000), wk = 0.0039062 k( 91) = ( 0.0583333 0.0583333 0.0000000), wk = 0.0039062 k( 92) = ( 0.0500000 0.0500000 -0.0000000), wk = 0.0039062 k( 93) = ( 0.0416667 0.0416667 -0.0000000), wk = 0.0039062 k( 94) = ( 0.0333333 0.0333333 0.0000000), wk = 0.0039062 k( 95) = ( 0.0250000 0.0250000 -0.0000000), wk = 0.0039062 k( 96) = ( 0.0166667 0.0166667 -0.0000000), wk = 0.0039062 k( 97) = ( 0.0083333 0.0083333 0.0000000), wk = 0.0039062 k( 98) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 99) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 100) = ( 0.0000000 0.0000000 0.0263158), wk = 0.0039062 k( 101) = ( 0.0000000 0.0000000 0.0526316), wk = 0.0039062 k( 102) = ( 0.0000000 0.0000000 0.0789474), wk = 0.0039062 k( 103) = ( 0.0000000 0.0000000 0.1052632), wk = 0.0039062 k( 104) = ( 0.0000000 0.0000000 0.1315790), wk = 0.0039062 k( 105) = ( 0.0000000 0.0000000 0.1578947), wk = 0.0039062 k( 106) = ( 0.0000000 0.0000000 0.1842105), wk = 0.0039062 k( 107) = ( 0.0000000 0.0000000 0.2105263), wk = 0.0039062 k( 108) = ( 0.0000000 0.0000000 0.2368421), wk = 0.0039062 k( 109) = ( 0.0000000 0.0000000 0.2631579), wk = 0.0039062 k( 110) = ( 0.0000000 0.0000000 0.2894737), wk = 0.0039062 k( 111) = ( 0.0000000 0.0000000 0.3157895), wk = 0.0039062 k( 112) = ( 0.0000000 0.0000000 0.3421053), wk = 0.0039062 k( 113) = ( 0.0000000 0.0000000 0.3684211), wk = 0.0039062 k( 114) = ( 0.0000000 0.0000000 0.3947368), wk = 0.0039062 k( 115) = ( 0.0000000 0.0000000 0.4210526), wk = 0.0039062 k( 116) = ( 0.0000000 0.0000000 0.4473684), wk = 0.0039062 k( 117) = ( 0.0000000 0.0000000 0.4736842), wk = 0.0039062 k( 118) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0039062 k( 119) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0039062 k( 120) = ( 0.0142857 -0.0000000 0.5000000), wk = 0.0039062 k( 121) = ( 0.0285714 0.0000000 0.5000000), wk = 0.0039062 k( 122) = ( 0.0428571 0.0000000 0.5000000), wk = 0.0039062 k( 123) = ( 0.0571429 0.0000000 0.5000000), wk = 0.0039062 k( 124) = ( 0.0714286 -0.0000000 0.5000000), wk = 0.0039062 k( 125) = ( 0.0857143 0.0000000 0.5000000), wk = 0.0039062 k( 126) = ( 0.1000000 -0.0000000 0.5000000), wk = 0.0039062 k( 127) = ( 0.1142857 0.0000000 0.5000000), wk = 0.0039062 k( 128) = ( 0.1285714 0.0000000 0.5000000), wk = 0.0039062 k( 129) = ( 0.1428571 -0.0000000 0.5000000), wk = 0.0039062 k( 130) = ( 0.1571429 0.0000000 0.5000000), wk = 0.0039062 k( 131) = ( 0.1714286 0.0000000 0.5000000), wk = 0.0039062 k( 132) = ( 0.1857143 -0.0000000 0.5000000), wk = 0.0039062 k( 133) = ( 0.2000000 -0.0000000 0.5000000), wk = 0.0039062 k( 134) = ( 0.2142857 -0.0000000 0.5000000), wk = 0.0039062 k( 135) = ( 0.2285714 -0.0000000 0.5000000), wk = 0.0039062 k( 136) = ( 0.2428571 -0.0000000 0.5000000), wk = 0.0039062 k( 137) = ( 0.2571429 0.0000000 0.5000000), wk = 0.0039062 k( 138) = ( 0.2714286 0.0000000 0.5000000), wk = 0.0039062 k( 139) = ( 0.2857143 0.0000000 0.5000000), wk = 0.0039062 k( 140) = ( 0.3000000 0.0000000 0.5000000), wk = 0.0039062 k( 141) = ( 0.3142857 0.0000000 0.5000000), wk = 0.0039062 k( 142) = ( 0.3285714 0.0000000 0.5000000), wk = 0.0039062 k( 143) = ( 0.3428571 0.0000000 0.5000000), wk = 0.0039062 k( 144) = ( 0.3571429 -0.0000000 0.5000000), wk = 0.0039062 k( 145) = ( 0.3714286 -0.0000000 0.5000000), wk = 0.0039062 k( 146) = ( 0.3857143 -0.0000000 0.5000000), wk = 0.0039062 k( 147) = ( 0.4000000 -0.0000000 0.5000000), wk = 0.0039062 k( 148) = ( 0.4142857 -0.0000000 0.5000000), wk = 0.0039062 k( 149) = ( 0.4285714 -0.0000000 0.5000000), wk = 0.0039062 k( 150) = ( 0.4428571 -0.0000000 0.5000000), wk = 0.0039062 k( 151) = ( 0.4571429 -0.0000000 0.5000000), wk = 0.0039062 k( 152) = ( 0.4714286 0.0000000 0.5000000), wk = 0.0039062 k( 153) = ( 0.4857143 -0.0000000 0.5000000), wk = 0.0039062 k( 154) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0039062 k( 155) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0039062 k( 156) = ( 0.4916667 0.0166667 0.5000000), wk = 0.0039062 k( 157) = ( 0.4833333 0.0333333 0.5000000), wk = 0.0039062 k( 158) = ( 0.4750000 0.0500000 0.5000000), wk = 0.0039062 k( 159) = ( 0.4666667 0.0666667 0.5000000), wk = 0.0039062 k( 160) = ( 0.4583333 0.0833333 0.5000000), wk = 0.0039062 k( 161) = ( 0.4500000 0.1000000 0.5000000), wk = 0.0039062 k( 162) = ( 0.4416667 0.1166667 0.5000000), wk = 0.0039062 k( 163) = ( 0.4333333 0.1333333 0.5000000), wk = 0.0039062 k( 164) = ( 0.4250000 0.1500000 0.5000000), wk = 0.0039062 k( 165) = ( 0.4166667 0.1666667 0.5000000), wk = 0.0039062 k( 166) = ( 0.4083333 0.1833333 0.5000000), wk = 0.0039062 k( 167) = ( 0.4000000 0.2000000 0.5000000), wk = 0.0039062 k( 168) = ( 0.3916667 0.2166667 0.5000000), wk = 0.0039062 k( 169) = ( 0.3833333 0.2333333 0.5000000), wk = 0.0039062 k( 170) = ( 0.3750000 0.2500000 0.5000000), wk = 0.0039062 k( 171) = ( 0.3666667 0.2666667 0.5000000), wk = 0.0039062 k( 172) = ( 0.3583333 0.2833333 0.5000000), wk = 0.0039062 k( 173) = ( 0.3500000 0.3000000 0.5000000), wk = 0.0039062 k( 174) = ( 0.3416667 0.3166667 0.5000000), wk = 0.0039062 k( 175) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0039062 k( 176) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0039062 k( 177) = ( 0.3250000 0.3250000 0.5000000), wk = 0.0039062 k( 178) = ( 0.3166667 0.3166667 0.5000000), wk = 0.0039062 k( 179) = ( 0.3083333 0.3083333 0.5000000), wk = 0.0039062 k( 180) = ( 0.3000000 0.3000000 0.5000000), wk = 0.0039062 k( 181) = ( 0.2916667 0.2916667 0.5000000), wk = 0.0039062 k( 182) = ( 0.2833333 0.2833333 0.5000000), wk = 0.0039062 k( 183) = ( 0.2750000 0.2750000 0.5000000), wk = 0.0039062 k( 184) = ( 0.2666667 0.2666667 0.5000000), wk = 0.0039062 k( 185) = ( 0.2583333 0.2583333 0.5000000), wk = 0.0039062 k( 186) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0039062 k( 187) = ( 0.2416667 0.2416667 0.5000000), wk = 0.0039062 k( 188) = ( 0.2333333 0.2333333 0.5000000), wk = 0.0039062 k( 189) = ( 0.2250000 0.2250000 0.5000000), wk = 0.0039062 k( 190) = ( 0.2166667 0.2166667 0.5000000), wk = 0.0039062 k( 191) = ( 0.2083333 0.2083333 0.5000000), wk = 0.0039062 k( 192) = ( 0.2000000 0.2000000 0.5000000), wk = 0.0039062 k( 193) = ( 0.1916667 0.1916667 0.5000000), wk = 0.0039062 k( 194) = ( 0.1833333 0.1833333 0.5000000), wk = 0.0039062 k( 195) = ( 0.1750000 0.1750000 0.5000000), wk = 0.0039062 k( 196) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0039062 k( 197) = ( 0.1583333 0.1583333 0.5000000), wk = 0.0039062 k( 198) = ( 0.1500000 0.1500000 0.5000000), wk = 0.0039062 k( 199) = ( 0.1416667 0.1416667 0.5000000), wk = 0.0039062 k( 200) = ( 0.1333333 0.1333333 0.5000000), wk = 0.0039062 k( 201) = ( 0.1250000 0.1250000 0.5000000), wk = 0.0039062 k( 202) = ( 0.1166667 0.1166667 0.5000000), wk = 0.0039062 k( 203) = ( 0.1083333 0.1083333 0.5000000), wk = 0.0039062 k( 204) = ( 0.1000000 0.1000000 0.5000000), wk = 0.0039062 k( 205) = ( 0.0916667 0.0916667 0.5000000), wk = 0.0039062 k( 206) = ( 0.0833333 0.0833333 0.5000000), wk = 0.0039062 k( 207) = ( 0.0750000 0.0750000 0.5000000), wk = 0.0039062 k( 208) = ( 0.0666667 0.0666667 0.5000000), wk = 0.0039062 k( 209) = ( 0.0583333 0.0583333 0.5000000), wk = 0.0039062 k( 210) = ( 0.0500000 0.0500000 0.5000000), wk = 0.0039062 k( 211) = ( 0.0416667 0.0416667 0.5000000), wk = 0.0039062 k( 212) = ( 0.0333333 0.0333333 0.5000000), wk = 0.0039062 k( 213) = ( 0.0250000 0.0250000 0.5000000), wk = 0.0039062 k( 214) = ( 0.0166667 0.0166667 0.5000000), wk = 0.0039062 k( 215) = ( 0.0083333 0.0083333 0.5000000), wk = 0.0039062 k( 216) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0039062 k( 217) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0039062 k( 218) = ( 0.5000000 0.0000000 0.4736842), wk = 0.0039062 k( 219) = ( 0.5000000 0.0000000 0.4473684), wk = 0.0039062 k( 220) = ( 0.5000000 0.0000000 0.4210526), wk = 0.0039062 k( 221) = ( 0.5000000 0.0000000 0.3947368), wk = 0.0039062 k( 222) = ( 0.5000000 0.0000000 0.3684211), wk = 0.0039062 k( 223) = ( 0.5000000 0.0000000 0.3421053), wk = 0.0039062 k( 224) = ( 0.5000000 0.0000000 0.3157895), wk = 0.0039062 k( 225) = ( 0.5000000 0.0000000 0.2894737), wk = 0.0039062 k( 226) = ( 0.5000000 0.0000000 0.2631579), wk = 0.0039062 k( 227) = ( 0.5000000 0.0000000 0.2368421), wk = 0.0039062 k( 228) = ( 0.5000000 0.0000000 0.2105263), wk = 0.0039062 k( 229) = ( 0.5000000 0.0000000 0.1842105), wk = 0.0039062 k( 230) = ( 0.5000000 0.0000000 0.1578947), wk = 0.0039062 k( 231) = ( 0.5000000 0.0000000 0.1315790), wk = 0.0039062 k( 232) = ( 0.5000000 0.0000000 0.1052632), wk = 0.0039062 k( 233) = ( 0.5000000 0.0000000 0.0789474), wk = 0.0039062 k( 234) = ( 0.5000000 0.0000000 0.0526316), wk = 0.0039062 k( 235) = ( 0.5000000 0.0000000 0.0263158), wk = 0.0039062 k( 236) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0039062 k( 237) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0039062 k( 238) = ( 0.3333333 0.3333333 0.0263158), wk = 0.0039062 k( 239) = ( 0.3333333 0.3333333 0.0526316), wk = 0.0039062 k( 240) = ( 0.3333333 0.3333333 0.0789474), wk = 0.0039062 k( 241) = ( 0.3333333 0.3333333 0.1052632), wk = 0.0039062 k( 242) = ( 0.3333333 0.3333333 0.1315790), wk = 0.0039062 k( 243) = ( 0.3333333 0.3333333 0.1578947), wk = 0.0039062 k( 244) = ( 0.3333333 0.3333333 0.1842105), wk = 0.0039062 k( 245) = ( 0.3333333 0.3333333 0.2105263), wk = 0.0039062 k( 246) = ( 0.3333333 0.3333333 0.2368421), wk = 0.0039062 k( 247) = ( 0.3333333 0.3333333 0.2631579), wk = 0.0039062 k( 248) = ( 0.3333333 0.3333333 0.2894737), wk = 0.0039062 k( 249) = ( 0.3333333 0.3333333 0.3157895), wk = 0.0039062 k( 250) = ( 0.3333333 0.3333333 0.3421053), wk = 0.0039062 k( 251) = ( 0.3333333 0.3333333 0.3684211), wk = 0.0039062 k( 252) = ( 0.3333333 0.3333333 0.3947368), wk = 0.0039062 k( 253) = ( 0.3333333 0.3333333 0.4210526), wk = 0.0039062 k( 254) = ( 0.3333333 0.3333333 0.4473684), wk = 0.0039062 k( 255) = ( 0.3333333 0.3333333 0.4736842), wk = 0.0039062 k( 256) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0039062 Dense grid: 198279 G-vectors FFT dimensions: ( 72, 72, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.47 Mb ( 698, 44) NL pseudopotentials 0.87 Mb ( 349, 164) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2755) G-vector shells 0.01 Mb ( 1397) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.87 Mb ( 698, 176) Each subspace H/S matrix 0.01 Mb ( 29, 29) Each matrix 0.22 Mb ( 164, 2, 44) The potential is recalculated from file : ./KLiS.save/charge-density.dat Starting wfc are 68 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.8 secs Computing kpt #: 2 total cpu time spent up to now is 5.3 secs Computing kpt #: 3 total cpu time spent up to now is 6.6 secs Computing kpt #: 4 total cpu time spent up to now is 8.0 secs Computing kpt #: 5 total cpu time spent up to now is 9.3 secs Computing kpt #: 6 total cpu time spent up to now is 10.5 secs Computing kpt #: 7 total cpu time spent up to now is 11.8 secs Computing kpt #: 8 total cpu time spent up to now is 13.0 secs Computing kpt #: 9 total cpu time spent up to now is 14.3 secs Computing kpt #: 10 total cpu time spent up to now is 15.6 secs Computing kpt #: 11 total cpu time spent up to now is 16.9 secs Computing kpt #: 12 total cpu time spent up to now is 18.3 secs Computing kpt #: 13 total cpu time spent up to now is 19.7 secs Computing kpt #: 14 total cpu time spent up to now is 21.0 secs Computing kpt #: 15 total cpu time spent up to now is 22.3 secs Computing kpt #: 16 total cpu time spent up to now is 23.5 secs Computing kpt #: 17 total cpu time spent up to now is 24.8 secs Computing kpt #: 18 total cpu time spent up to now is 26.1 secs Computing kpt #: 19 total cpu time spent up to now is 27.4 secs Computing kpt #: 20 total cpu time spent up to now is 28.6 secs Computing kpt #: 21 total cpu time spent up to now is 29.9 secs Computing kpt #: 22 total cpu time spent up to now is 30.9 secs Computing kpt #: 23 total cpu time spent up to now is 32.0 secs Computing kpt #: 24 total cpu time spent up to now is 33.1 secs Computing kpt #: 25 total cpu time spent up to now is 34.1 secs Computing kpt #: 26 total cpu time spent up to now is 35.2 secs Computing kpt #: 27 total cpu time spent up to now is 36.3 secs Computing kpt #: 28 total cpu time spent up to now is 37.3 secs Computing kpt #: 29 total cpu time spent up to now is 38.3 secs Computing kpt #: 30 total cpu time spent up to now is 39.4 secs Computing kpt #: 31 total cpu time spent up to now is 40.4 secs Computing kpt #: 32 total cpu time spent up to now is 41.4 secs Computing kpt #: 33 total cpu time spent up to now is 42.4 secs Computing kpt #: 34 total cpu time spent up to now is 43.5 secs Computing kpt #: 35 total cpu time spent up to now is 44.5 secs Computing kpt #: 36 total cpu time spent up to now is 45.7 secs Computing kpt #: 37 total cpu time spent up to now is 46.7 secs Computing kpt #: 38 total cpu time spent up to now is 47.9 secs Computing kpt #: 39 total cpu time spent up to now is 49.1 secs Computing kpt #: 40 total cpu time spent up to now is 50.3 secs Computing kpt #: 41 total cpu time spent up to now is 51.5 secs Computing kpt #: 42 total cpu time spent up to now is 52.7 secs Computing kpt #: 43 total cpu time spent up to now is 53.9 secs Computing kpt #: 44 total cpu time spent up to now is 55.1 secs Computing kpt #: 45 total cpu time spent up to now is 56.4 secs Computing kpt #: 46 total cpu time spent up to now is 57.6 secs Computing kpt #: 47 total cpu time spent up to now is 58.8 secs Computing kpt #: 48 total cpu time spent up to now is 60.1 secs Computing kpt #: 49 total cpu time spent up to now is 61.4 secs Computing kpt #: 50 total cpu time spent up to now is 62.6 secs Computing kpt #: 51 total cpu time spent up to now is 63.9 secs Computing kpt #: 52 total cpu time spent up to now is 65.2 secs Computing kpt #: 53 total cpu time spent up to now is 66.6 secs Computing kpt #: 54 total cpu time spent up to now is 68.0 secs Computing kpt #: 55 total cpu time spent up to now is 69.3 secs Computing kpt #: 56 total cpu time spent up to now is 70.7 secs Computing kpt #: 57 total cpu time spent up to now is 72.1 secs Computing kpt #: 58 total cpu time spent up to now is 73.5 secs Computing kpt #: 59 total cpu time spent up to now is 74.8 secs Computing kpt #: 60 total cpu time spent up to now is 76.2 secs Computing kpt #: 61 total cpu time spent up to now is 77.9 secs Computing kpt #: 62 total cpu time spent up to now is 79.6 secs Computing kpt #: 63 total cpu time spent up to now is 81.4 secs Computing kpt #: 64 total cpu time spent up to now is 82.8 secs Computing kpt #: 65 total cpu time spent up to now is 84.1 secs Computing kpt #: 66 total cpu time spent up to now is 85.3 secs Computing kpt #: 67 total cpu time spent up to now is 86.6 secs Computing kpt #: 68 total cpu time spent up to now is 87.8 secs Computing kpt #: 69 total cpu time spent up to now is 89.0 secs Computing kpt #: 70 total cpu time spent up to now is 90.1 secs Computing kpt #: 71 total cpu time spent up to now is 91.2 secs Computing kpt #: 72 total cpu time spent up to now is 92.2 secs Computing kpt #: 73 total cpu time spent up to now is 93.3 secs Computing kpt #: 74 total cpu time spent up to now is 94.4 secs Computing kpt #: 75 total cpu time spent up to now is 95.4 secs Computing kpt #: 76 total cpu time spent up to now is 96.5 secs Computing kpt #: 77 total cpu time spent up to now is 97.6 secs Computing kpt #: 78 total cpu time spent up to now is 98.8 secs Computing kpt #: 79 total cpu time spent up to now is 99.8 secs Computing kpt #: 80 total cpu time spent up to now is 100.9 secs Computing kpt #: 81 total cpu time spent up to now is 102.1 secs Computing kpt #: 82 total cpu time spent up to now is 103.3 secs Computing kpt #: 83 total cpu time spent up to now is 104.5 secs Computing kpt #: 84 total cpu time spent up to now is 105.7 secs Computing kpt #: 85 total cpu time spent up to now is 106.9 secs Computing kpt #: 86 total cpu time spent up to now is 108.2 secs Computing kpt #: 87 total cpu time spent up to now is 109.5 secs Computing kpt #: 88 total cpu time spent up to now is 110.8 secs Computing kpt #: 89 total cpu time spent up to now is 112.1 secs Computing kpt #: 90 total cpu time spent up to now is 113.4 secs Computing kpt #: 91 total cpu time spent up to now is 114.6 secs Computing kpt #: 92 total cpu time spent up to now is 115.9 secs Computing kpt #: 93 total cpu time spent up to now is 117.1 secs Computing kpt #: 94 total cpu time spent up to now is 118.5 secs Computing kpt #: 95 total cpu time spent up to now is 119.9 secs Computing kpt #: 96 total cpu time spent up to now is 121.3 secs Computing kpt #: 97 total cpu time spent up to now is 122.7 secs Computing kpt #: 98 total cpu time spent up to now is 124.1 secs Computing kpt #: 99 total cpu time spent up to now is 125.5 secs Computing kpt #: 100 total cpu time spent up to now is 126.8 secs Computing kpt #: 101 total cpu time spent up to now is 128.2 secs Computing kpt #: 102 total cpu time spent up to now is 129.5 secs Computing kpt #: 103 total cpu time spent up to now is 130.9 secs Computing kpt #: 104 total cpu time spent up to now is 132.2 secs Computing kpt #: 105 total cpu time spent up to now is 134.0 secs Computing kpt #: 106 total cpu time spent up to now is 135.7 secs Computing kpt #: 107 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 138.5 secs Computing kpt #: 108 total cpu time spent up to now is 140.1 secs Computing kpt #: 109 total cpu time spent up to now is 142.3 secs Computing kpt #: 110 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 145.3 secs Computing kpt #: 111 total cpu time spent up to now is 147.7 secs Computing kpt #: 112 total cpu time spent up to now is 150.0 secs Computing kpt #: 113 total cpu time spent up to now is 152.5 secs Computing kpt #: 114 total cpu time spent up to now is 153.7 secs Computing kpt #: 115 total cpu time spent up to now is 154.9 secs Computing kpt #: 116 total cpu time spent up to now is 156.1 secs Computing kpt #: 117 total cpu time spent up to now is 157.3 secs Computing kpt #: 118 total cpu time spent up to now is 158.3 secs Computing kpt #: 119 total cpu time spent up to now is 159.5 secs Computing kpt #: 120 total cpu time spent up to now is 160.7 secs Computing kpt #: 121 total cpu time spent up to now is 161.9 secs Computing kpt #: 122 total cpu time spent up to now is 163.1 secs Computing kpt #: 123 total cpu time spent up to now is 164.3 secs Computing kpt #: 124 total cpu time spent up to now is 165.6 secs Computing kpt #: 125 total cpu time spent up to now is 166.8 secs Computing kpt #: 126 total cpu time spent up to now is 168.0 secs Computing kpt #: 127 total cpu time spent up to now is 169.2 secs Computing kpt #: 128 total cpu time spent up to now is 170.5 secs Computing kpt #: 129 total cpu time spent up to now is 171.7 secs Computing kpt #: 130 total cpu time spent up to now is 172.9 secs Computing kpt #: 131 total cpu time spent up to now is 174.1 secs Computing kpt #: 132 total cpu time spent up to now is 175.3 secs Computing kpt #: 133 total cpu time spent up to now is 176.5 secs Computing kpt #: 134 total cpu time spent up to now is 177.7 secs Computing kpt #: 135 total cpu time spent up to now is 178.9 secs Computing kpt #: 136 total cpu time spent up to now is 179.9 secs Computing kpt #: 137 total cpu time spent up to now is 181.0 secs Computing kpt #: 138 total cpu time spent up to now is 182.0 secs Computing kpt #: 139 total cpu time spent up to now is 183.1 secs Computing kpt #: 140 total cpu time spent up to now is 184.1 secs Computing kpt #: 141 total cpu time spent up to now is 185.2 secs Computing kpt #: 142 total cpu time spent up to now is 186.2 secs Computing kpt #: 143 total cpu time spent up to now is 187.2 secs Computing kpt #: 144 total cpu time spent up to now is 188.3 secs Computing kpt #: 145 total cpu time spent up to now is 189.3 secs Computing kpt #: 146 total cpu time spent up to now is 190.3 secs Computing kpt #: 147 total cpu time spent up to now is 191.4 secs Computing kpt #: 148 total cpu time spent up to now is 192.4 secs Computing kpt #: 149 total cpu time spent up to now is 193.4 secs Computing kpt #: 150 total cpu time spent up to now is 194.4 secs Computing kpt #: 151 total cpu time spent up to now is 195.4 secs Computing kpt #: 152 total cpu time spent up to now is 196.4 secs Computing kpt #: 153 total cpu time spent up to now is 197.3 secs Computing kpt #: 154 total cpu time spent up to now is 198.3 secs Computing kpt #: 155 total cpu time spent up to now is 199.3 secs Computing kpt #: 156 total cpu time spent up to now is 200.3 secs Computing kpt #: 157 total cpu time spent up to now is 201.3 secs Computing kpt #: 158 total cpu time spent up to now is 202.3 secs Computing kpt #: 159 total cpu time spent up to now is 203.3 secs Computing kpt #: 160 total cpu time spent up to now is 204.3 secs Computing kpt #: 161 total cpu time spent up to now is 205.3 secs Computing kpt #: 162 total cpu time spent up to now is 206.4 secs Computing kpt #: 163 total cpu time spent up to now is 207.4 secs Computing kpt #: 164 total cpu time spent up to now is 208.4 secs Computing kpt #: 165 total cpu time spent up to now is 209.8 secs Computing kpt #: 166 total cpu time spent up to now is 211.0 secs Computing kpt #: 167 total cpu time spent up to now is 212.1 secs Computing kpt #: 168 total cpu time spent up to now is 213.2 secs Computing kpt #: 169 total cpu time spent up to now is 214.4 secs Computing kpt #: 170 total cpu time spent up to now is 215.6 secs Computing kpt #: 171 total cpu time spent up to now is 216.9 secs Computing kpt #: 172 total cpu time spent up to now is 217.9 secs Computing kpt #: 173 total cpu time spent up to now is 219.0 secs Computing kpt #: 174 total cpu time spent up to now is 220.1 secs Computing kpt #: 175 total cpu time spent up to now is 221.1 secs Computing kpt #: 176 total cpu time spent up to now is 222.1 secs Computing kpt #: 177 total cpu time spent up to now is 223.2 secs Computing kpt #: 178 total cpu time spent up to now is 224.2 secs Computing kpt #: 179 total cpu time spent up to now is 225.3 secs Computing kpt #: 180 total cpu time spent up to now is 226.3 secs Computing kpt #: 181 total cpu time spent up to now is 227.4 secs Computing kpt #: 182 total cpu time spent up to now is 228.5 secs Computing kpt #: 183 total cpu time spent up to now is 229.5 secs Computing kpt #: 184 total cpu time spent up to now is 230.6 secs Computing kpt #: 185 total cpu time spent up to now is 231.7 secs Computing kpt #: 186 total cpu time spent up to now is 232.8 secs Computing kpt #: 187 total cpu time spent up to now is 233.8 secs Computing kpt #: 188 total cpu time spent up to now is 234.9 secs Computing kpt #: 189 total cpu time spent up to now is 236.0 secs Computing kpt #: 190 total cpu time spent up to now is 237.0 secs Computing kpt #: 191 total cpu time spent up to now is 238.1 secs Computing kpt #: 192 total cpu time spent up to now is 239.2 secs Computing kpt #: 193 total cpu time spent up to now is 240.2 secs Computing kpt #: 194 total cpu time spent up to now is 241.3 secs Computing kpt #: 195 total cpu time spent up to now is 242.3 secs Computing kpt #: 196 total cpu time spent up to now is 243.3 secs Computing kpt #: 197 total cpu time spent up to now is 244.4 secs Computing kpt #: 198 total cpu time spent up to now is 245.4 secs Computing kpt #: 199 total cpu time spent up to now is 246.4 secs Computing kpt #: 200 total cpu time spent up to now is 247.4 secs Computing kpt #: 201 total cpu time spent up to now is 248.4 secs Computing kpt #: 202 total cpu time spent up to now is 249.4 secs Computing kpt #: 203 total cpu time spent up to now is 250.5 secs Computing kpt #: 204 total cpu time spent up to now is 251.5 secs Computing kpt #: 205 total cpu time spent up to now is 252.5 secs Computing kpt #: 206 total cpu time spent up to now is 253.6 secs Computing kpt #: 207 total cpu time spent up to now is 254.7 secs Computing kpt #: 208 total cpu time spent up to now is 255.7 secs Computing kpt #: 209 total cpu time spent up to now is 256.8 secs Computing kpt #: 210 total cpu time spent up to now is 257.8 secs Computing kpt #: 211 total cpu time spent up to now is 258.9 secs Computing kpt #: 212 total cpu time spent up to now is 260.1 secs Computing kpt #: 213 total cpu time spent up to now is 261.3 secs Computing kpt #: 214 total cpu time spent up to now is 262.5 secs Computing kpt #: 215 total cpu time spent up to now is 263.7 secs Computing kpt #: 216 total cpu time spent up to now is 264.9 secs Computing kpt #: 217 total cpu time spent up to now is 265.9 secs Computing kpt #: 218 total cpu time spent up to now is 266.8 secs Computing kpt #: 219 total cpu time spent up to now is 267.8 secs Computing kpt #: 220 total cpu time spent up to now is 268.8 secs Computing kpt #: 221 total cpu time spent up to now is 269.8 secs Computing kpt #: 222 total cpu time spent up to now is 270.8 secs Computing kpt #: 223 total cpu time spent up to now is 271.8 secs Computing kpt #: 224 total cpu time spent up to now is 272.8 secs Computing kpt #: 225 total cpu time spent up to now is 273.8 secs Computing kpt #: 226 total cpu time spent up to now is 274.8 secs Computing kpt #: 227 total cpu time spent up to now is 275.8 secs Computing kpt #: 228 total cpu time spent up to now is 276.8 secs Computing kpt #: 229 total cpu time spent up to now is 277.8 secs Computing kpt #: 230 total cpu time spent up to now is 278.9 secs Computing kpt #: 231 total cpu time spent up to now is 279.9 secs Computing kpt #: 232 total cpu time spent up to now is 280.9 secs Computing kpt #: 233 total cpu time spent up to now is 282.0 secs Computing kpt #: 234 total cpu time spent up to now is 283.0 secs Computing kpt #: 235 total cpu time spent up to now is 284.2 secs Computing kpt #: 236 total cpu time spent up to now is 285.4 secs Computing kpt #: 237 total cpu time spent up to now is 286.8 secs Computing kpt #: 238 total cpu time spent up to now is 288.2 secs Computing kpt #: 239 total cpu time spent up to now is 289.6 secs Computing kpt #: 240 total cpu time spent up to now is 290.9 secs Computing kpt #: 241 total cpu time spent up to now is 292.3 secs Computing kpt #: 242 total cpu time spent up to now is 293.7 secs Computing kpt #: 243 total cpu time spent up to now is 295.1 secs Computing kpt #: 244 total cpu time spent up to now is 296.5 secs Computing kpt #: 245 total cpu time spent up to now is 297.9 secs Computing kpt #: 246 total cpu time spent up to now is 299.3 secs Computing kpt #: 247 total cpu time spent up to now is 300.6 secs Computing kpt #: 248 total cpu time spent up to now is 301.9 secs Computing kpt #: 249 total cpu time spent up to now is 303.2 secs Computing kpt #: 250 total cpu time spent up to now is 304.4 secs Computing kpt #: 251 total cpu time spent up to now is 305.5 secs Computing kpt #: 252 total cpu time spent up to now is 306.5 secs Computing kpt #: 253 total cpu time spent up to now is 307.6 secs Computing kpt #: 254 total cpu time spent up to now is 308.6 secs Computing kpt #: 255 total cpu time spent up to now is 309.6 secs Computing kpt #: 256 total cpu time spent up to now is 310.7 secs ethr = 2.78E-08, avg # of iterations = 24.9 total cpu time spent up to now is 310.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 24743 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0173 -29.0173 -29.0133 -29.0133 -12.6921 -12.6921 -12.6607 -12.6607 -12.4428 -12.4428 -12.3953 -12.3953 -12.3927 -12.3927 -12.3859 -12.3859 -8.9935 -8.9935 -8.9044 -8.9044 -0.1037 -0.1037 0.4590 0.4590 0.5016 0.5016 0.6553 0.6553 0.7062 0.7062 1.0377 1.0377 2.3391 2.3391 4.0428 4.0428 5.4511 5.4511 5.4532 5.4532 k = 0.0143 0.0082-0.0000 ( 24735 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0173 -29.0173 -29.0133 -29.0133 -12.6921 -12.6921 -12.6608 -12.6608 -12.4428 -12.4428 -12.3953 -12.3953 -12.3927 -12.3927 -12.3859 -12.3859 -8.9933 -8.9933 -8.9044 -8.9044 -0.1028 -0.1028 0.4582 0.4582 0.5007 0.5007 0.6532 0.6532 0.7040 0.7040 1.0373 1.0373 2.3439 2.3439 4.0453 4.0453 5.4520 5.4520 5.4550 5.4550 k = 0.0286 0.0165-0.0000 ( 24739 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0173 -29.0173 -29.0133 -29.0133 -12.6921 -12.6921 -12.6608 -12.6608 -12.4428 -12.4428 -12.3954 -12.3954 -12.3927 -12.3927 -12.3859 -12.3859 -8.9929 -8.9929 -8.9044 -8.9044 -0.1001 -0.1001 0.4555 0.4555 0.4981 0.4981 0.6462 0.6462 0.6981 0.6981 1.0363 1.0363 2.3585 2.3585 4.0526 4.0526 5.4532 5.4532 5.4618 5.4618 k = 0.0429 0.0247-0.0000 ( 24717 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0172 -29.0172 -29.0133 -29.0133 -12.6921 -12.6921 -12.6609 -12.6609 -12.4428 -12.4428 -12.3955 -12.3955 -12.3928 -12.3928 -12.3860 -12.3860 -8.9921 -8.9921 -8.9044 -8.9044 -0.0956 -0.0956 0.4508 0.4508 0.4941 0.4941 0.6334 0.6334 0.6901 0.6901 1.0346 1.0346 2.3822 2.3822 4.0647 4.0647 5.4545 5.4545 5.4734 5.4734 k = 0.0571 0.0330-0.0000 ( 24715 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0172 -29.0172 -29.0133 -29.0133 -12.6921 -12.6921 -12.6610 -12.6610 -12.4428 -12.4428 -12.3958 -12.3958 -12.3928 -12.3928 -12.3862 -12.3862 -8.9910 -8.9910 -8.9045 -8.9045 -0.0893 -0.0893 0.4438 0.4438 0.4890 0.4890 0.6137 0.6137 0.6814 0.6814 1.0322 1.0322 2.4144 2.4144 4.0813 4.0813 5.4561 5.4561 5.4885 5.4885 k = 0.0714 0.0412-0.0000 ( 24728 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0172 -29.0172 -29.0133 -29.0133 -12.6921 -12.6921 -12.6612 -12.6612 -12.4428 -12.4428 -12.3961 -12.3961 -12.3928 -12.3928 -12.3864 -12.3864 -8.9896 -8.9896 -8.9046 -8.9046 -0.0812 -0.0812 0.4342 0.4342 0.4834 0.4834 0.5876 0.5876 0.6729 0.6729 1.0292 1.0292 2.4543 2.4543 4.1022 4.1022 5.4575 5.4575 5.4882 5.4882 k = 0.0857 0.0495-0.0000 ( 24734 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0172 -29.0172 -29.0133 -29.0133 -12.6920 -12.6920 -12.6614 -12.6614 -12.4428 -12.4428 -12.3964 -12.3964 -12.3929 -12.3929 -12.3866 -12.3866 -8.9880 -8.9880 -8.9046 -8.9046 -0.0714 -0.0714 0.4217 0.4217 0.4773 0.4773 0.5561 0.5561 0.6642 0.6642 1.0256 1.0256 2.5010 2.5010 4.1271 4.1271 5.4583 5.4583 5.4820 5.4820 k = 0.1000 0.0577-0.0000 ( 24748 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0172 -29.0172 -29.0133 -29.0133 -12.6920 -12.6920 -12.6616 -12.6616 -12.4428 -12.4428 -12.3968 -12.3968 -12.3929 -12.3929 -12.3868 -12.3868 -8.9861 -8.9861 -8.9048 -8.9048 -0.0600 -0.0600 0.4064 0.4064 0.4710 0.4710 0.5207 0.5207 0.6553 0.6553 1.0213 1.0213 2.5537 2.5537 4.1554 4.1554 5.4577 5.4577 5.4745 5.4745 k = 0.1143 0.0660-0.0000 ( 24762 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0172 -29.0172 -29.0133 -29.0133 -12.6920 -12.6920 -12.6618 -12.6618 -12.4428 -12.4428 -12.3973 -12.3973 -12.3930 -12.3930 -12.3871 -12.3871 -8.9839 -8.9839 -8.9049 -8.9049 -0.0469 -0.0469 0.3881 0.3881 0.4637 0.4637 0.4835 0.4835 0.6458 0.6458 1.0164 1.0164 2.6115 2.6115 4.1868 4.1868 5.4548 5.4548 5.4658 5.4658 k = 0.1286 0.0742-0.0000 ( 24772 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0172 -29.0172 -29.0133 -29.0133 -12.6920 -12.6920 -12.6621 -12.6621 -12.4428 -12.4428 -12.3978 -12.3978 -12.3931 -12.3931 -12.3874 -12.3874 -8.9815 -8.9815 -8.9050 -8.9050 -0.0322 -0.0322 0.3666 0.3666 0.4402 0.4402 0.4610 0.4610 0.6357 0.6357 1.0109 1.0109 2.6736 2.6736 4.2204 4.2204 5.4487 5.4487 5.4557 5.4557 k = 0.1429 0.0825-0.0000 ( 24762 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0172 -29.0172 -29.0133 -29.0133 -12.6920 -12.6920 -12.6624 -12.6624 -12.4427 -12.4427 -12.3984 -12.3984 -12.3931 -12.3931 -12.3877 -12.3877 -8.9789 -8.9789 -8.9051 -8.9051 -0.0160 -0.0160 0.3411 0.3411 0.4024 0.4024 0.4535 0.4535 0.6250 0.6250 1.0048 1.0048 2.7393 2.7393 4.2557 4.2557 5.4392 5.4392 5.4441 5.4441 k = 0.1571 0.0907-0.0000 ( 24760 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0171 -29.0171 -29.0132 -29.0132 -12.6920 -12.6920 -12.6627 -12.6627 -12.4427 -12.4427 -12.3991 -12.3991 -12.3932 -12.3932 -12.3881 -12.3881 -8.9760 -8.9760 -8.9053 -8.9053 0.0016 0.0016 0.3101 0.3101 0.3666 0.3666 0.4466 0.4466 0.6138 0.6138 0.9982 0.9982 2.8079 2.8079 4.2917 4.2917 5.4271 5.4271 5.4313 5.4313 k = 0.1714 0.0990-0.0000 ( 24754 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0171 -29.0171 -29.0132 -29.0132 -12.6920 -12.6920 -12.6631 -12.6631 -12.4427 -12.4427 -12.3997 -12.3997 -12.3932 -12.3932 -12.3885 -12.3885 -8.9730 -8.9730 -8.9054 -8.9054 0.0205 0.0205 0.2733 0.2733 0.3349 0.3349 0.4397 0.4397 0.6021 0.6021 0.9910 0.9910 2.8789 2.8789 4.3275 4.3275 5.4143 5.4143 5.4173 5.4173 k = 0.1857 0.1072-0.0000 ( 24770 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0171 -29.0171 -29.0132 -29.0132 -12.6919 -12.6919 -12.6635 -12.6635 -12.4427 -12.4427 -12.4004 -12.4004 -12.3933 -12.3933 -12.3889 -12.3889 -8.9699 -8.9699 -8.9056 -8.9056 0.0406 0.0406 0.2322 0.2322 0.3066 0.3066 0.4328 0.4328 0.5900 0.5900 0.9831 0.9831 2.9518 2.9518 4.3618 4.3618 5.4006 5.4006 5.4050 5.4050 k = 0.2000 0.1155-0.0000 ( 24780 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0171 -29.0171 -29.0132 -29.0132 -12.6919 -12.6919 -12.6638 -12.6638 -12.4427 -12.4427 -12.4012 -12.4012 -12.3933 -12.3933 -12.3893 -12.3893 -8.9666 -8.9666 -8.9057 -8.9057 0.0618 0.0618 0.1892 0.1892 0.2801 0.2801 0.4257 0.4257 0.5775 0.5775 0.9748 0.9748 3.0261 3.0261 4.3935 4.3935 5.3831 5.3831 5.3992 5.3992 k = 0.2143 0.1237-0.0000 ( 24796 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0171 -29.0171 -29.0132 -29.0132 -12.6919 -12.6919 -12.6642 -12.6642 -12.4426 -12.4426 -12.4019 -12.4019 -12.3934 -12.3934 -12.3897 -12.3897 -8.9633 -8.9633 -8.9059 -8.9059 0.0835 0.0835 0.1460 0.1460 0.2547 0.2547 0.4187 0.4187 0.5649 0.5649 0.9659 0.9659 3.1015 3.1015 4.4214 4.4214 5.3633 5.3633 5.4001 5.4001 k = 0.2286 0.1320-0.0000 ( 24808 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0170 -29.0170 -29.0131 -29.0131 -12.6919 -12.6919 -12.6646 -12.6646 -12.4426 -12.4426 -12.4027 -12.4027 -12.3934 -12.3934 -12.3902 -12.3902 -8.9598 -8.9598 -8.9061 -8.9061 0.0957 0.0957 0.1132 0.1132 0.2303 0.2303 0.4116 0.4116 0.5521 0.5521 0.9564 0.9564 3.1774 3.1774 4.4446 4.4446 5.3411 5.3411 5.4087 5.4087 k = 0.2429 0.1402-0.0000 ( 24814 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0170 -29.0170 -29.0131 -29.0131 -12.6919 -12.6919 -12.6650 -12.6650 -12.4426 -12.4426 -12.4035 -12.4035 -12.3935 -12.3935 -12.3906 -12.3906 -8.9564 -8.9564 -8.9062 -8.9062 0.0575 0.0575 0.1315 0.1315 0.2072 0.2072 0.4046 0.4046 0.5393 0.5393 0.9464 0.9464 3.2536 3.2536 4.4622 4.4622 5.3164 5.3164 5.4252 5.4252 k = 0.2571 0.1485-0.0000 ( 24806 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0170 -29.0170 -29.0131 -29.0131 -12.6919 -12.6919 -12.6654 -12.6654 -12.4426 -12.4426 -12.4043 -12.4043 -12.3935 -12.3935 -12.3910 -12.3910 -8.9529 -8.9529 -8.9064 -8.9064 0.0162 0.0162 0.1505 0.1505 0.1891 0.1891 0.3978 0.3978 0.5265 0.5265 0.9359 0.9359 3.3298 3.3298 4.4739 4.4739 5.2893 5.2893 5.4488 5.4488 k = 0.2714 0.1567-0.0000 ( 24800 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0170 -29.0170 -29.0131 -29.0131 -12.6919 -12.6919 -12.6659 -12.6659 -12.4426 -12.4426 -12.4050 -12.4050 -12.3936 -12.3936 -12.3915 -12.3915 -8.9495 -8.9495 -8.9065 -8.9065 -0.0239 -0.0239 0.1483 0.1483 0.1936 0.1936 0.3911 0.3911 0.5139 0.5139 0.9249 0.9249 3.4055 3.4055 4.4800 4.4800 5.2599 5.2599 5.4758 5.4758 k = 0.2857 0.1650-0.0000 ( 24780 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0170 -29.0170 -29.0131 -29.0131 -12.6919 -12.6919 -12.6663 -12.6663 -12.4425 -12.4425 -12.4058 -12.4058 -12.3936 -12.3936 -12.3919 -12.3919 -8.9461 -8.9461 -8.9066 -8.9066 -0.0625 -0.0625 0.1298 0.1298 0.2158 0.2158 0.3847 0.3847 0.5015 0.5015 0.9133 0.9133 3.4805 3.4805 4.4810 4.4810 5.2288 5.2288 5.4988 5.4988 k = 0.3000 0.1732-0.0000 ( 24776 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0169 -29.0169 -29.0130 -29.0130 -12.6919 -12.6919 -12.6667 -12.6667 -12.4425 -12.4425 -12.4065 -12.4065 -12.3937 -12.3937 -12.3923 -12.3923 -8.9427 -8.9427 -8.9067 -8.9067 -0.0993 -0.0993 0.1094 0.1094 0.2411 0.2411 0.3788 0.3788 0.4894 0.4894 0.9013 0.9013 3.5545 3.5545 4.4775 4.4775 5.1964 5.1964 5.5105 5.5105 k = 0.3143 0.1815-0.0000 ( 24784 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0169 -29.0169 -29.0130 -29.0130 -12.6919 -12.6919 -12.6671 -12.6671 -12.4425 -12.4425 -12.4072 -12.4072 -12.3937 -12.3937 -12.3927 -12.3927 -8.9396 -8.9396 -8.9068 -8.9068 -0.1342 -0.1342 0.0893 0.0893 0.2671 0.2671 0.3734 0.3734 0.4778 0.4778 0.8887 0.8887 3.6271 3.6271 4.4706 4.4706 5.1634 5.1634 5.5119 5.5119 k = 0.3286 0.1897-0.0000 ( 24784 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0169 -29.0169 -29.0130 -29.0130 -12.6919 -12.6919 -12.6674 -12.6674 -12.4425 -12.4425 -12.4079 -12.4079 -12.3938 -12.3938 -12.3931 -12.3931 -8.9365 -8.9365 -8.9068 -8.9068 -0.1669 -0.1669 0.0701 0.0701 0.2928 0.2928 0.3689 0.3689 0.4666 0.4666 0.8756 0.8756 3.6980 3.6980 4.4611 4.4611 5.1303 5.1303 5.5068 5.5068 k = 0.3429 0.1979-0.0000 ( 24794 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0169 -29.0169 -29.0130 -29.0130 -12.6919 -12.6919 -12.6678 -12.6678 -12.4425 -12.4425 -12.4086 -12.4086 -12.3938 -12.3938 -12.3934 -12.3934 -8.9336 -8.9336 -8.9068 -8.9068 -0.1975 -0.1975 0.0519 0.0519 0.3167 0.3167 0.3667 0.3667 0.4560 0.4560 0.8621 0.8621 3.7669 3.7669 4.4498 4.4498 5.0979 5.0979 5.4979 5.4979 k = 0.3571 0.2062-0.0000 ( 24814 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0169 -29.0169 -29.0130 -29.0130 -12.6919 -12.6919 -12.6681 -12.6681 -12.4424 -12.4424 -12.4092 -12.4092 -12.3939 -12.3939 -12.3937 -12.3937 -8.9310 -8.9310 -8.9068 -8.9068 -0.2256 -0.2256 0.0351 0.0351 0.3345 0.3345 0.3710 0.3710 0.4461 0.4461 0.8481 0.8481 3.8332 3.8332 4.4374 4.4374 5.0667 5.0667 5.4863 5.4863 k = 0.3714 0.2144-0.0000 ( 24826 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0168 -29.0168 -29.0130 -29.0130 -12.6919 -12.6919 -12.6685 -12.6685 -12.4424 -12.4424 -12.4098 -12.4098 -12.3941 -12.3941 -12.3938 -12.3938 -8.9285 -8.9285 -8.9067 -8.9067 -0.2514 -0.2514 0.0195 0.0195 0.3404 0.3404 0.3871 0.3871 0.4370 0.4370 0.8337 0.8337 3.8967 3.8967 4.4243 4.4243 5.0371 5.0371 5.4728 5.4728 k = 0.3857 0.2227-0.0000 ( 24830 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0168 -29.0168 -29.0129 -29.0129 -12.6919 -12.6919 -12.6687 -12.6687 -12.4424 -12.4424 -12.4103 -12.4103 -12.3944 -12.3944 -12.3939 -12.3939 -8.9263 -8.9263 -8.9066 -8.9066 -0.2747 -0.2747 0.0054 0.0054 0.3399 0.3399 0.4091 0.4091 0.4290 0.4290 0.8190 0.8190 3.9569 3.9569 4.4111 4.4111 5.0096 5.0096 5.4580 5.4580 k = 0.4000 0.2309-0.0000 ( 24818 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0168 -29.0168 -29.0129 -29.0129 -12.6919 -12.6919 -12.6690 -12.6690 -12.4424 -12.4424 -12.4108 -12.4108 -12.3947 -12.3947 -12.3939 -12.3939 -8.9244 -8.9244 -8.9064 -8.9064 -0.2953 -0.2953 -0.0072 -0.0072 0.3377 0.3377 0.4192 0.4192 0.4352 0.4352 0.8041 0.8041 4.0132 4.0132 4.3978 4.3978 4.9845 4.9845 5.4426 5.4426 k = 0.4143 0.2392-0.0000 ( 24810 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0168 -29.0168 -29.0129 -29.0129 -12.6919 -12.6919 -12.6692 -12.6692 -12.4424 -12.4424 -12.4112 -12.4112 -12.3949 -12.3949 -12.3939 -12.3939 -8.9228 -8.9228 -8.9062 -8.9062 -0.3134 -0.3134 -0.0182 -0.0182 0.3353 0.3353 0.4132 0.4132 0.4580 0.4580 0.7891 0.7891 4.0653 4.0653 4.3849 4.3849 4.9622 4.9622 5.4270 5.4270 k = 0.4286 0.2474-0.0000 ( 24802 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0168 -29.0168 -29.0129 -29.0129 -12.6919 -12.6919 -12.6694 -12.6694 -12.4424 -12.4424 -12.4115 -12.4115 -12.3951 -12.3951 -12.3939 -12.3939 -8.9215 -8.9215 -8.9059 -8.9059 -0.3287 -0.3287 -0.0277 -0.0277 0.3331 0.3331 0.4075 0.4075 0.4803 0.4803 0.7743 0.7743 4.1126 4.1126 4.3722 4.3722 4.9429 4.9429 5.4121 5.4121 k = 0.4429 0.2557-0.0000 ( 24812 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0168 -29.0168 -29.0129 -29.0129 -12.6919 -12.6919 -12.6696 -12.6696 -12.4424 -12.4424 -12.4118 -12.4118 -12.3952 -12.3952 -12.3940 -12.3940 -8.9204 -8.9204 -8.9057 -8.9057 -0.3413 -0.3413 -0.0354 -0.0354 0.3312 0.3312 0.4027 0.4027 0.5010 0.5010 0.7601 0.7601 4.1545 4.1545 4.3597 4.3597 4.9268 4.9268 5.3984 5.3984 k = 0.4571 0.2639-0.0000 ( 24814 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0168 -29.0168 -29.0129 -29.0129 -12.6919 -12.6919 -12.6697 -12.6697 -12.4424 -12.4424 -12.4121 -12.4121 -12.3954 -12.3954 -12.3940 -12.3940 -8.9196 -8.9196 -8.9054 -8.9054 -0.3512 -0.3512 -0.0415 -0.0415 0.3297 0.3297 0.3988 0.3988 0.5190 0.5190 0.7471 0.7471 4.1906 4.1906 4.3474 4.3474 4.9141 4.9141 5.3868 5.3868 k = 0.4714 0.2722-0.0000 ( 24824 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0168 -29.0168 -29.0129 -29.0129 -12.6919 -12.6919 -12.6698 -12.6698 -12.4424 -12.4424 -12.4122 -12.4122 -12.3955 -12.3955 -12.3940 -12.3940 -8.9191 -8.9191 -8.9052 -8.9052 -0.3582 -0.3582 -0.0458 -0.0458 0.3286 0.3286 0.3961 0.3961 0.5335 0.5335 0.7364 0.7364 4.2200 4.2200 4.3356 4.3356 4.9049 4.9049 5.3780 5.3780 k = 0.4857 0.2804-0.0000 ( 24828 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0168 -29.0168 -29.0129 -29.0129 -12.6919 -12.6919 -12.6699 -12.6699 -12.4424 -12.4424 -12.4123 -12.4123 -12.3955 -12.3955 -12.3940 -12.3940 -8.9188 -8.9188 -8.9051 -8.9051 -0.3625 -0.3625 -0.0485 -0.0485 0.3280 0.3280 0.3944 0.3944 0.5431 0.5431 0.7292 0.7292 4.2408 4.2408 4.3255 4.3255 4.8994 4.8994 5.3724 5.3724 k = 0.5000 0.2887-0.0000 ( 24824 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0168 -29.0168 -29.0129 -29.0129 -12.6919 -12.6919 -12.6699 -12.6699 -12.4424 -12.4424 -12.4124 -12.4124 -12.3955 -12.3955 -12.3940 -12.3940 -8.9187 -8.9187 -8.9050 -8.9050 -0.3639 -0.3639 -0.0493 -0.0493 0.3277 0.3277 0.3938 0.3938 0.5464 0.5464 0.7266 0.7266 4.2489 4.2489 4.3210 4.3210 4.8976 4.8976 5.3705 5.3705 k = 0.5000 0.2887-0.0000 ( 24824 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0168 -29.0168 -29.0129 -29.0129 -12.6919 -12.6919 -12.6699 -12.6699 -12.4424 -12.4424 -12.4124 -12.4124 -12.3955 -12.3955 -12.3940 -12.3940 -8.9187 -8.9187 -8.9050 -8.9050 -0.3639 -0.3639 -0.0493 -0.0493 0.3277 0.3277 0.3938 0.3938 0.5464 0.5464 0.7266 0.7266 4.2489 4.2489 4.3210 4.3210 4.8976 4.8976 5.3705 5.3705 k = 0.4917 0.3031-0.0000 ( 24824 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0168 -29.0168 -29.0129 -29.0129 -12.6919 -12.6919 -12.6699 -12.6699 -12.4424 -12.4424 -12.4124 -12.4124 -12.3955 -12.3955 -12.3940 -12.3940 -8.9186 -8.9186 -8.9050 -8.9050 -0.3633 -0.3633 -0.0491 -0.0491 0.3259 0.3259 0.3928 0.3928 0.5467 0.5467 0.7266 0.7266 4.2534 4.2534 4.3239 4.3239 4.8993 4.8993 5.3700 5.3700 k = 0.4833 0.3175-0.0000 ( 24846 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0168 -29.0168 -29.0129 -29.0129 -12.6919 -12.6919 -12.6699 -12.6699 -12.4424 -12.4424 -12.4124 -12.4124 -12.3956 -12.3956 -12.3940 -12.3940 -8.9184 -8.9184 -8.9051 -8.9051 -0.3615 -0.3615 -0.0483 -0.0483 0.3206 0.3206 0.3896 0.3896 0.5477 0.5477 0.7265 0.7265 4.2671 4.2671 4.3324 4.3324 4.9044 4.9044 5.3685 5.3685 k = 0.4750 0.3320-0.0000 ( 24850 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0168 -29.0168 -29.0129 -29.0129 -12.6919 -12.6919 -12.6700 -12.6700 -12.4423 -12.4423 -12.4123 -12.4123 -12.3956 -12.3956 -12.3941 -12.3941 -8.9181 -8.9181 -8.9051 -8.9051 -0.3585 -0.3585 -0.0471 -0.0471 0.3117 0.3117 0.3843 0.3843 0.5492 0.5492 0.7265 0.7265 4.2896 4.2896 4.3466 4.3466 4.9129 4.9129 5.3661 5.3661 k = 0.4667 0.3464-0.0000 ( 24866 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0168 -29.0168 -29.0129 -29.0129 -12.6919 -12.6919 -12.6700 -12.6700 -12.4423 -12.4423 -12.4123 -12.4123 -12.3957 -12.3957 -12.3942 -12.3942 -8.9177 -8.9177 -8.9051 -8.9051 -0.3544 -0.3544 -0.0454 -0.0454 0.2996 0.2996 0.3771 0.3771 0.5513 0.5513 0.7264 0.7264 4.3208 4.3208 4.3661 4.3661 4.9249 4.9249 5.3627 5.3627 k = 0.4583 0.3608-0.0000 ( 24852 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0168 -29.0168 -29.0129 -29.0129 -12.6919 -12.6919 -12.6700 -12.6700 -12.4423 -12.4423 -12.4123 -12.4123 -12.3958 -12.3958 -12.3944 -12.3944 -8.9172 -8.9172 -8.9052 -8.9052 -0.3491 -0.3491 -0.0432 -0.0432 0.2846 0.2846 0.3682 0.3682 0.5541 0.5541 0.7263 0.7263 4.3603 4.3603 4.3909 4.3909 4.9402 4.9402 5.3583 5.3583 k = 0.4500 0.3753-0.0000 ( 24866 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0168 -29.0168 -29.0129 -29.0129 -12.6919 -12.6919 -12.6701 -12.6701 -12.4422 -12.4422 -12.4123 -12.4123 -12.3959 -12.3959 -12.3945 -12.3945 -8.9166 -8.9166 -8.9053 -8.9053 -0.3427 -0.3427 -0.0406 -0.0406 0.2668 0.2668 0.3576 0.3576 0.5575 0.5575 0.7260 0.7260 4.4074 4.4074 4.4206 4.4206 4.9588 4.9588 5.3530 5.3530 k = 0.4417 0.3897-0.0000 ( 24856 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0168 -29.0168 -29.0129 -29.0129 -12.6919 -12.6919 -12.6701 -12.6701 -12.4422 -12.4422 -12.4123 -12.4123 -12.3960 -12.3960 -12.3947 -12.3947 -8.9160 -8.9160 -8.9054 -8.9054 -0.3353 -0.3353 -0.0376 -0.0376 0.2468 0.2468 0.3456 0.3456 0.5616 0.5616 0.7255 0.7255 4.4539 4.4539 4.4628 4.4628 4.9806 4.9806 5.3467 5.3467 k = 0.4333 0.4041-0.0000 ( 24842 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0168 -29.0168 -29.0129 -29.0129 -12.6919 -12.6919 -12.6702 -12.6702 -12.4421 -12.4421 -12.4123 -12.4123 -12.3961 -12.3961 -12.3949 -12.3949 -8.9152 -8.9152 -8.9055 -8.9055 -0.3269 -0.3269 -0.0342 -0.0342 0.2249 0.2249 0.3325 0.3325 0.5663 0.5663 0.7247 0.7247 4.4922 4.4922 4.5238 4.5238 5.0056 5.0056 5.3396 5.3396 k = 0.4250 0.4186-0.0000 ( 24836 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0167 -29.0167 -29.0129 -29.0129 -12.6919 -12.6919 -12.6703 -12.6703 -12.4421 -12.4421 -12.4123 -12.4123 -12.3962 -12.3962 -12.3951 -12.3951 -8.9144 -8.9144 -8.9056 -8.9056 -0.3176 -0.3176 -0.0306 -0.0306 0.2017 0.2017 0.3185 0.3185 0.5715 0.5715 0.7237 0.7237 4.5338 4.5338 4.5910 4.5910 5.0336 5.0336 5.3319 5.3319 k = 0.4167 0.4330-0.0000 ( 24832 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0167 -29.0167 -29.0129 -29.0129 -12.6919 -12.6919 -12.6703 -12.6703 -12.4420 -12.4420 -12.4123 -12.4123 -12.3964 -12.3964 -12.3953 -12.3953 -8.9136 -8.9136 -8.9057 -8.9057 -0.3076 -0.3076 -0.0267 -0.0267 0.1775 0.1775 0.3039 0.3039 0.5774 0.5774 0.7222 0.7222 4.5783 4.5783 4.6632 4.6632 5.0645 5.0645 5.3238 5.3238 k = 0.4083 0.4474-0.0000 ( 24818 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0167 -29.0167 -29.0129 -29.0129 -12.6919 -12.6919 -12.6704 -12.6704 -12.4420 -12.4420 -12.4123 -12.4123 -12.3965 -12.3965 -12.3955 -12.3955 -8.9128 -8.9128 -8.9059 -8.9059 -0.2969 -0.2969 -0.0226 -0.0226 0.1528 0.1528 0.2891 0.2891 0.5839 0.5839 0.7203 0.7203 4.6251 4.6251 4.7391 4.7391 5.0982 5.0982 5.3157 5.3157 k = 0.4000 0.4619-0.0000 ( 24820 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0167 -29.0167 -29.0129 -29.0129 -12.6919 -12.6919 -12.6705 -12.6705 -12.4419 -12.4419 -12.4124 -12.4124 -12.3966 -12.3966 -12.3957 -12.3957 -8.9119 -8.9119 -8.9060 -8.9060 -0.2858 -0.2858 -0.0186 -0.0186 0.1283 0.1283 0.2743 0.2743 0.5909 0.5909 0.7177 0.7177 4.6737 4.6737 4.8170 4.8170 5.1342 5.1342 5.3087 5.3087 k = 0.3917 0.4763-0.0000 ( 24800 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0167 -29.0167 -29.0128 -29.0128 -12.6919 -12.6919 -12.6705 -12.6705 -12.4419 -12.4419 -12.4124 -12.4124 -12.3968 -12.3968 -12.3959 -12.3959 -8.9111 -8.9111 -8.9061 -8.9061 -0.2744 -0.2744 -0.0147 -0.0147 0.1046 0.1046 0.2599 0.2599 0.5985 0.5985 0.7145 0.7145 4.7232 4.7232 4.8942 4.8942 5.1722 5.1722 5.3044 5.3044 k = 0.3833 0.4907-0.0000 ( 24826 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0167 -29.0167 -29.0128 -29.0128 -12.6919 -12.6919 -12.6706 -12.6706 -12.4418 -12.4418 -12.4124 -12.4124 -12.3969 -12.3969 -12.3960 -12.3960 -8.9103 -8.9103 -8.9063 -8.9063 -0.2630 -0.2630 -0.0113 -0.0113 0.0822 0.0822 0.2464 0.2464 0.6067 0.6067 0.7106 0.7106 4.7729 4.7729 4.9659 4.9659 5.2118 5.2118 5.3064 5.3064 k = 0.3750 0.5052-0.0000 ( 24834 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0167 -29.0167 -29.0128 -29.0128 -12.6919 -12.6919 -12.6707 -12.6707 -12.4418 -12.4418 -12.4124 -12.4124 -12.3970 -12.3970 -12.3962 -12.3962 -8.9095 -8.9095 -8.9064 -8.9064 -0.2521 -0.2521 -0.0086 -0.0086 0.0621 0.0621 0.2340 0.2340 0.6153 0.6153 0.7057 0.7057 4.8220 4.8220 5.0247 5.0247 5.2521 5.2521 5.3206 5.3206 k = 0.3667 0.5196-0.0000 ( 24826 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0167 -29.0167 -29.0128 -29.0128 -12.6919 -12.6919 -12.6707 -12.6707 -12.4418 -12.4418 -12.4125 -12.4125 -12.3971 -12.3971 -12.3963 -12.3963 -8.9089 -8.9089 -8.9065 -8.9065 -0.2421 -0.2421 -0.0073 -0.0073 0.0452 0.0452 0.2232 0.2232 0.6245 0.6245 0.6999 0.6999 4.8696 4.8696 5.0618 5.0618 5.2921 5.2921 5.3531 5.3531 k = 0.3583 0.5340-0.0000 ( 24828 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0167 -29.0167 -29.0128 -29.0128 -12.6918 -12.6918 -12.6708 -12.6708 -12.4417 -12.4417 -12.4125 -12.4125 -12.3971 -12.3971 -12.3964 -12.3964 -8.9083 -8.9083 -8.9066 -8.9066 -0.2335 -0.2335 -0.0078 -0.0078 0.0328 0.0328 0.2144 0.2144 0.6341 0.6341 0.6931 0.6931 4.9147 4.9147 5.0751 5.0751 5.3303 5.3303 5.4024 5.4024 k = 0.3500 0.5485-0.0000 ( 24828 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0167 -29.0167 -29.0128 -29.0128 -12.6918 -12.6918 -12.6708 -12.6708 -12.4417 -12.4417 -12.4125 -12.4125 -12.3972 -12.3972 -12.3965 -12.3965 -8.9079 -8.9079 -8.9067 -8.9067 -0.2269 -0.2269 -0.0101 -0.0101 0.0253 0.0253 0.2078 0.2078 0.6441 0.6441 0.6851 0.6851 4.9564 4.9564 5.0702 5.0702 5.3644 5.3644 5.4374 5.4374 k = 0.3417 0.5629-0.0000 ( 24820 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0167 -29.0167 -29.0128 -29.0128 -12.6918 -12.6918 -12.6708 -12.6708 -12.4417 -12.4417 -12.4125 -12.4125 -12.3972 -12.3972 -12.3965 -12.3965 -8.9077 -8.9077 -8.9067 -8.9067 -0.2229 -0.2229 -0.0127 -0.0127 0.0217 0.0217 0.2039 0.2039 0.6546 0.6546 0.6760 0.6760 4.9937 4.9937 5.0533 5.0533 5.3915 5.3915 5.4232 5.4232 k = 0.3333 0.5774-0.0000 ( 24822 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0167 -29.0167 -29.0128 -29.0128 -12.6918 -12.6918 -12.6708 -12.6708 -12.4417 -12.4417 -12.4125 -12.4125 -12.3973 -12.3973 -12.3965 -12.3965 -8.9076 -8.9076 -8.9067 -8.9067 -0.2216 -0.2216 -0.0137 -0.0137 0.0206 0.0206 0.2025 0.2025 0.6646 0.6646 0.6665 0.6665 5.0209 5.0209 5.0326 5.0326 5.4068 5.4068 5.4125 5.4125 k = 0.3333 0.5774-0.0000 ( 24822 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0167 -29.0167 -29.0128 -29.0128 -12.6918 -12.6918 -12.6708 -12.6708 -12.4417 -12.4417 -12.4125 -12.4125 -12.3973 -12.3973 -12.3965 -12.3965 -8.9076 -8.9076 -8.9067 -8.9067 -0.2216 -0.2216 -0.0137 -0.0137 0.0206 0.0206 0.2025 0.2025 0.6646 0.6646 0.6665 0.6665 5.0209 5.0209 5.0326 5.0326 5.4068 5.4068 5.4125 5.4125 k = 0.3250 0.5629-0.0000 ( 24834 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0167 -29.0167 -29.0128 -29.0128 -12.6918 -12.6918 -12.6708 -12.6708 -12.4417 -12.4417 -12.4125 -12.4125 -12.3972 -12.3972 -12.3965 -12.3965 -8.9076 -8.9076 -8.9068 -8.9068 -0.2227 -0.2227 -0.0128 -0.0128 0.0218 0.0218 0.2038 0.2038 0.6538 0.6538 0.6768 0.6768 4.9929 4.9929 5.0541 5.0541 5.3975 5.3975 5.4171 5.4171 k = 0.3167 0.5485-0.0000 ( 24838 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0167 -29.0167 -29.0128 -29.0128 -12.6918 -12.6918 -12.6708 -12.6708 -12.4417 -12.4417 -12.4125 -12.4125 -12.3972 -12.3972 -12.3965 -12.3965 -8.9078 -8.9078 -8.9069 -8.9069 -0.2257 -0.2257 -0.0112 -0.0112 0.0259 0.0259 0.2076 0.2076 0.6407 0.6407 0.6884 0.6884 4.9530 4.9530 5.0742 5.0742 5.3877 5.3877 5.4138 5.4138 k = 0.3083 0.5340-0.0000 ( 24856 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0167 -29.0167 -29.0128 -29.0128 -12.6918 -12.6918 -12.6708 -12.6708 -12.4417 -12.4417 -12.4125 -12.4125 -12.3971 -12.3971 -12.3964 -12.3964 -8.9080 -8.9080 -8.9071 -8.9071 -0.2295 -0.2295 -0.0101 -0.0101 0.0338 0.0338 0.2136 0.2136 0.6263 0.6263 0.7003 0.7003 4.9058 4.9058 5.0880 5.0880 5.3797 5.3797 5.4026 5.4026 k = 0.3000 0.5196-0.0000 ( 24852 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0167 -29.0167 -29.0128 -29.0128 -12.6918 -12.6918 -12.6707 -12.6707 -12.4418 -12.4418 -12.4124 -12.4124 -12.3970 -12.3970 -12.3963 -12.3963 -8.9083 -8.9083 -8.9073 -8.9073 -0.2334 -0.2334 -0.0098 -0.0098 0.0454 0.0454 0.2216 0.2216 0.6104 0.6104 0.7124 0.7124 4.8515 4.8515 5.0952 5.0952 5.3729 5.3729 5.3822 5.3822 k = 0.2917 0.5052-0.0000 ( 24846 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0167 -29.0167 -29.0128 -29.0128 -12.6918 -12.6918 -12.6706 -12.6706 -12.4418 -12.4418 -12.4123 -12.4123 -12.3969 -12.3969 -12.3962 -12.3962 -8.9090 -8.9090 -8.9075 -8.9075 -0.2367 -0.2367 -0.0099 -0.0099 0.0598 0.0598 0.2312 0.2312 0.5932 0.5932 0.7248 0.7248 4.7904 4.7904 5.0962 5.0962 5.3434 5.3434 5.3693 5.3693 k = 0.2833 0.4907-0.0000 ( 24840 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0167 -29.0167 -29.0128 -29.0128 -12.6918 -12.6918 -12.6705 -12.6705 -12.4418 -12.4418 -12.4121 -12.4121 -12.3968 -12.3968 -12.3961 -12.3961 -8.9099 -8.9099 -8.9076 -8.9076 -0.2387 -0.2387 -0.0098 -0.0098 0.0762 0.0762 0.2423 0.2423 0.5747 0.5747 0.7374 0.7374 4.7231 4.7231 5.0913 5.0913 5.3084 5.3084 5.3522 5.3522 k = 0.2750 0.4763-0.0000 ( 24826 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0167 -29.0167 -29.0129 -29.0129 -12.6919 -12.6919 -12.6703 -12.6703 -12.4419 -12.4419 -12.4119 -12.4119 -12.3966 -12.3966 -12.3960 -12.3960 -8.9111 -8.9111 -8.9077 -8.9077 -0.2391 -0.2391 -0.0090 -0.0090 0.0940 0.0940 0.2547 0.2547 0.5549 0.5549 0.7501 0.7501 4.6504 4.6504 5.0812 5.0812 5.2778 5.2778 5.3350 5.3350 k = 0.2667 0.4619-0.0000 ( 24830 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0167 -29.0167 -29.0129 -29.0129 -12.6919 -12.6919 -12.6702 -12.6702 -12.4419 -12.4419 -12.4117 -12.4117 -12.3964 -12.3964 -12.3958 -12.3958 -8.9125 -8.9125 -8.9077 -8.9077 -0.2376 -0.2376 -0.0073 -0.0073 0.1127 0.1127 0.2680 0.2680 0.5338 0.5338 0.7630 0.7630 4.5734 4.5734 5.0664 5.0664 5.2518 5.2518 5.3194 5.3194 k = 0.2583 0.4474-0.0000 ( 24828 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0168 -29.0168 -29.0129 -29.0129 -12.6919 -12.6919 -12.6700 -12.6700 -12.4420 -12.4420 -12.4114 -12.4114 -12.3961 -12.3961 -12.3957 -12.3957 -8.9141 -8.9141 -8.9077 -8.9077 -0.2338 -0.2338 -0.0044 -0.0044 0.1319 0.1319 0.2823 0.2823 0.5116 0.5116 0.7759 0.7759 4.4930 4.4930 5.0476 5.0476 5.2302 5.2302 5.3062 5.3062 k = 0.2500 0.4330-0.0000 ( 24834 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0168 -29.0168 -29.0129 -29.0129 -12.6919 -12.6919 -12.6698 -12.6698 -12.4420 -12.4420 -12.4111 -12.4111 -12.3959 -12.3959 -12.3955 -12.3955 -8.9160 -8.9160 -8.9077 -8.9077 -0.2277 -0.2277 -0.0001 -0.0001 0.1515 0.1515 0.2973 0.2973 0.4883 0.4883 0.7889 0.7889 4.4100 4.4100 5.0254 5.0254 5.2125 5.2125 5.2954 5.2954 k = 0.2417 0.4186-0.0000 ( 24812 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0168 -29.0168 -29.0129 -29.0129 -12.6919 -12.6919 -12.6695 -12.6695 -12.4421 -12.4421 -12.4108 -12.4108 -12.3956 -12.3956 -12.3954 -12.3954 -8.9180 -8.9180 -8.9077 -8.9077 -0.2191 -0.2191 0.0057 0.0057 0.1711 0.1711 0.3129 0.3129 0.4641 0.4641 0.8020 0.8020 4.3251 4.3251 5.0003 5.0003 5.1986 5.1986 5.2873 5.2873 k = 0.2333 0.4041-0.0000 ( 24812 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0168 -29.0168 -29.0129 -29.0129 -12.6919 -12.6919 -12.6692 -12.6692 -12.4421 -12.4421 -12.4104 -12.4104 -12.3953 -12.3953 -12.3952 -12.3952 -8.9203 -8.9203 -8.9077 -8.9077 -0.2078 -0.2078 0.0129 0.0129 0.1906 0.1906 0.3291 0.3291 0.4391 0.4391 0.8150 0.8150 4.2389 4.2389 4.9726 4.9726 5.1882 5.1882 5.2818 5.2818 k = 0.2250 0.3897-0.0000 ( 24808 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0168 -29.0168 -29.0129 -29.0129 -12.6918 -12.6918 -12.6689 -12.6689 -12.4422 -12.4422 -12.4099 -12.4099 -12.3951 -12.3951 -12.3949 -12.3949 -8.9228 -8.9228 -8.9076 -8.9076 -0.1940 -0.1940 0.0217 0.0217 0.2099 0.2099 0.3457 0.3457 0.4135 0.4135 0.8279 0.8279 4.1518 4.1518 4.9427 4.9427 5.1810 5.1810 5.2790 5.2790 k = 0.2167 0.3753-0.0000 ( 24796 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0168 -29.0168 -29.0129 -29.0129 -12.6918 -12.6918 -12.6686 -12.6686 -12.4422 -12.4422 -12.4094 -12.4094 -12.3949 -12.3949 -12.3946 -12.3946 -8.9255 -8.9255 -8.9075 -8.9075 -0.1775 -0.1775 0.0321 0.0321 0.2287 0.2287 0.3624 0.3624 0.3877 0.3877 0.8407 0.8407 4.0642 4.0642 4.9109 4.9109 5.1771 5.1771 5.2786 5.2786 k = 0.2083 0.3608-0.0000 ( 24778 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0169 -29.0169 -29.0130 -29.0130 -12.6918 -12.6918 -12.6683 -12.6683 -12.4423 -12.4423 -12.4089 -12.4089 -12.3947 -12.3947 -12.3942 -12.3942 -8.9284 -8.9284 -8.9074 -8.9074 -0.1583 -0.1583 0.0440 0.0440 0.2469 0.2469 0.3604 0.3604 0.3808 0.3808 0.8534 0.8534 3.9764 3.9764 4.8774 4.8774 5.1762 5.1762 5.2806 5.2806 k = 0.2000 0.3464-0.0000 ( 24794 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0169 -29.0169 -29.0130 -29.0130 -12.6918 -12.6918 -12.6679 -12.6679 -12.4423 -12.4423 -12.4083 -12.4083 -12.3946 -12.3946 -12.3938 -12.3938 -8.9315 -8.9315 -8.9073 -8.9073 -0.1364 -0.1364 0.0574 0.0574 0.2635 0.2635 0.3352 0.3352 0.3979 0.3979 0.8660 0.8660 3.8886 3.8886 4.8423 4.8423 5.1783 5.1783 5.2847 5.2847 k = 0.1917 0.3320-0.0000 ( 24782 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0169 -29.0169 -29.0130 -29.0130 -12.6919 -12.6919 -12.6676 -12.6676 -12.4423 -12.4423 -12.4077 -12.4077 -12.3944 -12.3944 -12.3934 -12.3934 -8.9346 -8.9346 -8.9072 -8.9072 -0.1120 -0.1120 0.0723 0.0723 0.2754 0.2754 0.3139 0.3139 0.4154 0.4154 0.8783 0.8783 3.8011 3.8011 4.8057 4.8057 5.1833 5.1833 5.2908 5.2908 k = 0.1833 0.3175-0.0000 ( 24794 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0169 -29.0169 -29.0130 -29.0130 -12.6919 -12.6919 -12.6672 -12.6672 -12.4424 -12.4424 -12.4070 -12.4070 -12.3943 -12.3943 -12.3930 -12.3930 -8.9380 -8.9380 -8.9071 -8.9071 -0.0850 -0.0850 0.0884 0.0884 0.2679 0.2679 0.3112 0.3112 0.4331 0.4331 0.8903 0.8903 3.7138 3.7138 4.7678 4.7678 5.1913 5.1913 5.2986 5.2986 k = 0.1750 0.3031-0.0000 ( 24808 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0169 -29.0169 -29.0130 -29.0130 -12.6919 -12.6919 -12.6668 -12.6668 -12.4424 -12.4424 -12.4064 -12.4064 -12.3942 -12.3942 -12.3925 -12.3925 -8.9414 -8.9414 -8.9069 -8.9069 -0.0555 -0.0555 0.1056 0.1056 0.2454 0.2454 0.3234 0.3234 0.4507 0.4507 0.9021 0.9021 3.6271 3.6271 4.7286 4.7286 5.2021 5.2021 5.3079 5.3079 k = 0.1667 0.2887-0.0000 ( 24794 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0170 -29.0170 -29.0131 -29.0131 -12.6919 -12.6919 -12.6664 -12.6664 -12.4425 -12.4425 -12.4057 -12.4057 -12.3940 -12.3940 -12.3921 -12.3921 -8.9449 -8.9449 -8.9068 -8.9068 -0.0236 -0.0236 0.1235 0.1235 0.2206 0.2206 0.3378 0.3378 0.4682 0.4682 0.9135 0.9135 3.5410 3.5410 4.6883 4.6883 5.2157 5.2157 5.3185 5.3185 k = 0.1583 0.2742-0.0000 ( 24796 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0170 -29.0170 -29.0131 -29.0131 -12.6919 -12.6919 -12.6660 -12.6660 -12.4425 -12.4425 -12.4049 -12.4049 -12.3939 -12.3939 -12.3916 -12.3916 -8.9484 -8.9484 -8.9066 -8.9066 0.0106 0.0106 0.1405 0.1405 0.1975 0.1975 0.3523 0.3523 0.4855 0.4855 0.9246 0.9246 3.4557 3.4557 4.6470 4.6470 5.2321 5.2321 5.3301 5.3301 k = 0.1500 0.2598-0.0000 ( 24786 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0170 -29.0170 -29.0131 -29.0131 -12.6919 -12.6919 -12.6655 -12.6655 -12.4425 -12.4425 -12.4042 -12.4042 -12.3938 -12.3938 -12.3912 -12.3912 -8.9520 -8.9520 -8.9065 -8.9065 0.0469 0.0469 0.1478 0.1478 0.1853 0.1853 0.3663 0.3663 0.5026 0.5026 0.9353 0.9353 3.3712 3.3712 4.6048 4.6048 5.2511 5.2511 5.3425 5.3425 k = 0.1417 0.2454-0.0000 ( 24788 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0170 -29.0170 -29.0131 -29.0131 -12.6919 -12.6919 -12.6651 -12.6651 -12.4426 -12.4426 -12.4035 -12.4035 -12.3937 -12.3937 -12.3907 -12.3907 -8.9556 -8.9556 -8.9063 -8.9063 0.0850 0.0850 0.1330 0.1330 0.1967 0.1967 0.3796 0.3796 0.5194 0.5194 0.9457 0.9457 3.2877 3.2877 4.5618 4.5618 5.2728 5.2728 5.3554 5.3554 k = 0.1333 0.2309-0.0000 ( 24770 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0170 -29.0170 -29.0131 -29.0131 -12.6919 -12.6919 -12.6647 -12.6647 -12.4426 -12.4426 -12.4027 -12.4027 -12.3936 -12.3936 -12.3903 -12.3903 -8.9591 -8.9591 -8.9061 -8.9061 0.1101 0.1101 0.1257 0.1257 0.2166 0.2166 0.3922 0.3922 0.5357 0.5357 0.9555 0.9555 3.2054 3.2054 4.5184 4.5184 5.2969 5.2969 5.3687 5.3687 k = 0.1250 0.2165-0.0000 ( 24760 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0171 -29.0171 -29.0132 -29.0132 -12.6919 -12.6919 -12.6643 -12.6643 -12.4426 -12.4426 -12.4019 -12.4019 -12.3935 -12.3935 -12.3898 -12.3898 -8.9626 -8.9626 -8.9060 -8.9060 0.0875 0.0875 0.1669 0.1669 0.2387 0.2387 0.4041 0.4041 0.5516 0.5516 0.9649 0.9649 3.1244 3.1244 4.4747 4.4747 5.3235 5.3235 5.3821 5.3821 k = 0.1167 0.2021-0.0000 ( 24754 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0171 -29.0171 -29.0132 -29.0132 -12.6919 -12.6919 -12.6639 -12.6639 -12.4427 -12.4427 -12.4012 -12.4012 -12.3934 -12.3934 -12.3894 -12.3894 -8.9661 -8.9661 -8.9058 -8.9058 0.0650 0.0650 0.2097 0.2097 0.2614 0.2614 0.4152 0.4152 0.5669 0.5669 0.9738 0.9738 3.0449 3.0449 4.4310 4.4310 5.3521 5.3521 5.3955 5.3955 k = 0.1083 0.1876-0.0000 ( 24754 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0171 -29.0171 -29.0132 -29.0132 -12.6919 -12.6919 -12.6635 -12.6635 -12.4427 -12.4427 -12.4005 -12.4005 -12.3934 -12.3934 -12.3890 -12.3890 -8.9694 -8.9694 -8.9056 -8.9056 0.0434 0.0434 0.2534 0.2534 0.2844 0.2844 0.4257 0.4257 0.5816 0.5816 0.9823 0.9823 2.9672 2.9672 4.3877 4.3877 5.3828 5.3828 5.4086 5.4086 k = 0.1000 0.1732-0.0000 ( 24744 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0171 -29.0171 -29.0132 -29.0132 -12.6919 -12.6919 -12.6631 -12.6631 -12.4427 -12.4427 -12.3998 -12.3998 -12.3933 -12.3933 -12.3886 -12.3886 -8.9726 -8.9726 -8.9055 -8.9055 0.0229 0.0229 0.2975 0.2975 0.3074 0.3074 0.4355 0.4355 0.5957 0.5957 0.9901 0.9901 2.8915 2.8915 4.3452 4.3452 5.4147 5.4147 5.4216 5.4216 k = 0.0917 0.1588-0.0000 ( 24748 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0171 -29.0171 -29.0132 -29.0132 -12.6920 -12.6920 -12.6628 -12.6628 -12.4427 -12.4427 -12.3991 -12.3991 -12.3932 -12.3932 -12.3882 -12.3882 -8.9757 -8.9757 -8.9053 -8.9053 0.0037 0.0037 0.3290 0.3290 0.3426 0.3426 0.4448 0.4448 0.6089 0.6089 0.9975 0.9975 2.8182 2.8182 4.3037 4.3037 5.4331 5.4331 5.4486 5.4486 k = 0.0833 0.1443-0.0000 ( 24770 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0172 -29.0172 -29.0133 -29.0133 -12.6920 -12.6920 -12.6625 -12.6625 -12.4427 -12.4427 -12.3985 -12.3985 -12.3931 -12.3931 -12.3878 -12.3878 -8.9786 -8.9786 -8.9051 -8.9051 -0.0143 -0.0143 0.3506 0.3506 0.3860 0.3860 0.4540 0.4540 0.6214 0.6214 1.0042 1.0042 2.7476 2.7476 4.2639 4.2639 5.4445 5.4445 5.4818 5.4818 k = 0.0750 0.1299-0.0000 ( 24762 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0172 -29.0172 -29.0133 -29.0133 -12.6920 -12.6920 -12.6621 -12.6621 -12.4428 -12.4428 -12.3979 -12.3979 -12.3931 -12.3931 -12.3874 -12.3874 -8.9812 -8.9812 -8.9050 -8.9050 -0.0308 -0.0308 0.3710 0.3710 0.4267 0.4267 0.4647 0.4647 0.6331 0.6331 1.0104 1.0104 2.6804 2.6804 4.2260 4.2260 5.4550 5.4550 5.4819 5.4819 k = 0.0667 0.1155-0.0000 ( 24770 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0172 -29.0172 -29.0133 -29.0133 -12.6920 -12.6920 -12.6619 -12.6619 -12.4428 -12.4428 -12.3973 -12.3973 -12.3930 -12.3930 -12.3871 -12.3871 -8.9837 -8.9837 -8.9049 -8.9049 -0.0457 -0.0457 0.3898 0.3898 0.4557 0.4557 0.4850 0.4850 0.6439 0.6439 1.0160 1.0160 2.6169 2.6169 4.1906 4.1906 5.4642 5.4642 5.4757 5.4757 k = 0.0583 0.1010-0.0000 ( 24748 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0172 -29.0172 -29.0133 -29.0133 -12.6920 -12.6920 -12.6616 -12.6616 -12.4428 -12.4428 -12.3969 -12.3969 -12.3930 -12.3930 -12.3868 -12.3868 -8.9859 -8.9859 -8.9048 -8.9048 -0.0591 -0.0591 0.4068 0.4068 0.4682 0.4682 0.5192 0.5192 0.6540 0.6540 1.0210 1.0210 2.5580 2.5580 4.1581 4.1581 5.4675 5.4675 5.4753 5.4753 k = 0.0500 0.0866-0.0000 ( 24738 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0172 -29.0172 -29.0133 -29.0133 -12.6920 -12.6920 -12.6614 -12.6614 -12.4428 -12.4428 -12.3964 -12.3964 -12.3929 -12.3929 -12.3866 -12.3866 -8.9879 -8.9879 -8.9047 -8.9047 -0.0708 -0.0708 0.4216 0.4216 0.4761 0.4761 0.5544 0.5544 0.6634 0.6634 1.0253 1.0253 2.5042 2.5042 4.1289 4.1289 5.4638 5.4638 5.4819 5.4819 k = 0.0417 0.0722-0.0000 ( 24709 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0172 -29.0172 -29.0133 -29.0133 -12.6921 -12.6921 -12.6612 -12.6612 -12.4428 -12.4428 -12.3961 -12.3961 -12.3928 -12.3928 -12.3864 -12.3864 -8.9896 -8.9896 -8.9046 -8.9046 -0.0807 -0.0807 0.4338 0.4338 0.4828 0.4828 0.5863 0.5863 0.6723 0.6723 1.0290 1.0290 2.4566 2.4566 4.1035 4.1035 5.4601 5.4602 5.4880 5.4880 k = 0.0333 0.0577-0.0000 ( 24707 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0172 -29.0172 -29.0133 -29.0133 -12.6921 -12.6921 -12.6610 -12.6610 -12.4428 -12.4428 -12.3958 -12.3958 -12.3928 -12.3928 -12.3862 -12.3862 -8.9910 -8.9910 -8.9045 -8.9045 -0.0890 -0.0890 0.4435 0.4435 0.4887 0.4887 0.6128 0.6128 0.6810 0.6810 1.0321 1.0321 2.4159 2.4159 4.0821 4.0821 5.4572 5.4572 5.4881 5.4881 k = 0.0250 0.0433-0.0000 ( 24727 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0172 -29.0172 -29.0133 -29.0133 -12.6921 -12.6921 -12.6609 -12.6609 -12.4428 -12.4428 -12.3955 -12.3955 -12.3928 -12.3928 -12.3860 -12.3860 -8.9921 -8.9921 -8.9044 -8.9044 -0.0954 -0.0954 0.4506 0.4506 0.4939 0.4939 0.6329 0.6329 0.6898 0.6898 1.0345 1.0345 2.3830 2.3830 4.0651 4.0651 5.4549 5.4549 5.4735 5.4735 k = 0.0167 0.0289-0.0000 ( 24735 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0173 -29.0173 -29.0133 -29.0133 -12.6921 -12.6921 -12.6608 -12.6608 -12.4428 -12.4428 -12.3954 -12.3954 -12.3927 -12.3927 -12.3859 -12.3859 -8.9929 -8.9929 -8.9044 -8.9044 -0.1000 -0.1000 0.4554 0.4554 0.4980 0.4980 0.6460 0.6460 0.6980 0.6980 1.0363 1.0363 2.3589 2.3589 4.0528 4.0528 5.4533 5.4533 5.4619 5.4619 k = 0.0083 0.0144-0.0000 ( 24741 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0173 -29.0173 -29.0133 -29.0133 -12.6921 -12.6921 -12.6608 -12.6608 -12.4428 -12.4428 -12.3953 -12.3953 -12.3927 -12.3927 -12.3859 -12.3859 -8.9933 -8.9933 -8.9044 -8.9044 -0.1028 -0.1028 0.4581 0.4581 0.5007 0.5007 0.6531 0.6531 0.7040 0.7040 1.0373 1.0373 2.3440 2.3440 4.0453 4.0453 5.4521 5.4521 5.4550 5.4550 k = 0.0000 0.0000 0.0000 ( 24743 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0173 -29.0173 -29.0133 -29.0133 -12.6921 -12.6921 -12.6607 -12.6607 -12.4428 -12.4428 -12.3953 -12.3953 -12.3927 -12.3927 -12.3859 -12.3859 -8.9935 -8.9935 -8.9044 -8.9044 -0.1037 -0.1037 0.4590 0.4590 0.5016 0.5016 0.6553 0.6553 0.7062 0.7062 1.0377 1.0377 2.3391 2.3391 4.0428 4.0428 5.4511 5.4511 5.4532 5.4532 k = 0.0000 0.0000 0.0000 ( 24743 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0173 -29.0173 -29.0133 -29.0133 -12.6921 -12.6921 -12.6607 -12.6607 -12.4428 -12.4428 -12.3953 -12.3953 -12.3927 -12.3927 -12.3859 -12.3859 -8.9935 -8.9935 -8.9044 -8.9044 -0.1037 -0.1037 0.4590 0.4590 0.5016 0.5016 0.6553 0.6553 0.7062 0.7062 1.0377 1.0377 2.3391 2.3391 4.0428 4.0428 5.4511 5.4511 5.4532 5.4532 k = 0.0000 0.0000 0.0160 ( 24725 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0172 -29.0172 -29.0133 -29.0133 -12.6920 -12.6920 -12.6608 -12.6608 -12.4428 -12.4428 -12.3952 -12.3952 -12.3928 -12.3928 -12.3859 -12.3859 -8.9933 -8.9933 -8.9045 -8.9045 -0.1025 -0.1025 0.4594 0.4594 0.5019 0.5019 0.6549 0.6549 0.7058 0.7058 1.0337 1.0337 2.3440 2.3440 4.0410 4.0410 5.4520 5.4520 5.4541 5.4541 k = 0.0000 0.0000 0.0320 ( 24749 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0172 -29.0172 -29.0134 -29.0134 -12.6918 -12.6918 -12.6609 -12.6609 -12.4426 -12.4426 -12.3952 -12.3952 -12.3931 -12.3931 -12.3859 -12.3859 -8.9929 -8.9929 -8.9050 -8.9050 -0.0987 -0.0987 0.4603 0.4603 0.5029 0.5029 0.6538 0.6538 0.7047 0.7047 1.0218 1.0218 2.3587 2.3587 4.0354 4.0354 5.4545 5.4545 5.4567 5.4567 k = 0.0000 0.0000 0.0481 ( 24737 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0172 -29.0172 -29.0134 -29.0134 -12.6915 -12.6915 -12.6611 -12.6611 -12.4422 -12.4422 -12.3951 -12.3951 -12.3936 -12.3936 -12.3860 -12.3860 -8.9921 -8.9921 -8.9057 -8.9057 -0.0924 -0.0924 0.4619 0.4619 0.5045 0.5045 0.6518 0.6518 0.7028 0.7028 1.0027 1.0027 2.3826 2.3826 4.0260 4.0260 5.4588 5.4588 5.4611 5.4611 k = 0.0000 0.0000 0.0641 ( 24743 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0171 -29.0171 -29.0134 -29.0134 -12.6910 -12.6910 -12.6614 -12.6614 -12.4418 -12.4418 -12.3950 -12.3950 -12.3943 -12.3943 -12.3861 -12.3861 -8.9911 -8.9911 -8.9068 -8.9068 -0.0837 -0.0837 0.4642 0.4642 0.5068 0.5068 0.6491 0.6491 0.7002 0.7002 0.9771 0.9771 2.4149 2.4149 4.0127 4.0127 5.4646 5.4646 5.4672 5.4672 k = 0.0000 0.0000 0.0801 ( 24767 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0171 -29.0171 -29.0135 -29.0135 -12.6904 -12.6904 -12.6617 -12.6617 -12.4411 -12.4411 -12.3952 -12.3952 -12.3949 -12.3949 -12.3862 -12.3862 -8.9897 -8.9897 -8.9081 -8.9081 -0.0725 -0.0725 0.4670 0.4670 0.5096 0.5096 0.6457 0.6457 0.6970 0.6970 0.9460 0.9460 2.4545 2.4545 3.9955 3.9955 5.4717 5.4717 5.4750 5.4750 k = 0.0000 0.0000 0.0961 ( 24791 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0170 -29.0170 -29.0136 -29.0136 -12.6897 -12.6897 -12.6622 -12.6622 -12.4404 -12.4404 -12.3963 -12.3963 -12.3947 -12.3947 -12.3864 -12.3864 -8.9881 -8.9881 -8.9097 -8.9097 -0.0588 -0.0588 0.4705 0.4705 0.5131 0.5131 0.6415 0.6415 0.6930 0.6930 0.9104 0.9104 2.5005 2.5005 3.9742 3.9742 5.4757 5.4757 5.4846 5.4850 k = 0.0000 0.0000 0.1122 ( 24815 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0169 -29.0169 -29.0137 -29.0137 -12.6889 -12.6889 -12.6627 -12.6627 -12.4395 -12.4395 -12.3975 -12.3975 -12.3945 -12.3945 -12.3866 -12.3866 -8.9862 -8.9862 -8.9116 -8.9116 -0.0427 -0.0427 0.4745 0.4745 0.5172 0.5172 0.6365 0.6365 0.6884 0.6884 0.8713 0.8713 2.5519 2.5519 3.9487 3.9487 5.4713 5.4713 5.4945 5.4946 k = 0.0000 0.0000 0.1282 ( 24803 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0168 -29.0168 -29.0138 -29.0138 -12.6880 -12.6880 -12.6633 -12.6633 -12.4385 -12.4385 -12.3989 -12.3989 -12.3943 -12.3943 -12.3868 -12.3868 -8.9841 -8.9841 -8.9138 -8.9138 -0.0242 -0.0242 0.4792 0.4792 0.5219 0.5219 0.6307 0.6307 0.6832 0.6832 0.8297 0.8297 2.6079 2.6079 3.9191 3.9191 5.4660 5.4660 5.5069 5.5070 k = 0.0000 0.0000 0.1442 ( 24797 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0167 -29.0167 -29.0139 -29.0139 -12.6869 -12.6869 -12.6639 -12.6639 -12.4374 -12.4374 -12.4005 -12.4005 -12.3940 -12.3940 -12.3871 -12.3871 -8.9817 -8.9817 -8.9162 -8.9162 -0.0034 -0.0034 0.4843 0.4843 0.5271 0.5271 0.6240 0.6240 0.6775 0.6775 0.7863 0.7863 2.6675 2.6675 3.8852 3.8852 5.4615 5.4615 5.5212 5.5213 k = 0.0000 0.0000 0.1602 ( 24773 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0166 -29.0166 -29.0140 -29.0140 -12.6859 -12.6859 -12.6647 -12.6647 -12.4362 -12.4362 -12.4022 -12.4022 -12.3937 -12.3937 -12.3874 -12.3874 -8.9791 -8.9791 -8.9188 -8.9188 0.0197 0.0197 0.4900 0.4900 0.5328 0.5328 0.6161 0.6161 0.6712 0.6712 0.7422 0.7422 2.7302 2.7302 3.8471 3.8471 5.4583 5.4583 5.5371 5.5371 k = 0.0000 0.0000 0.1763 ( 24755 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0165 -29.0165 -29.0141 -29.0141 -12.6847 -12.6847 -12.6655 -12.6655 -12.4348 -12.4348 -12.4040 -12.4040 -12.3934 -12.3934 -12.3877 -12.3877 -8.9763 -8.9763 -8.9216 -8.9216 0.0450 0.0450 0.4961 0.4961 0.5389 0.5389 0.6061 0.6061 0.6645 0.6645 0.6988 0.6988 2.7952 2.7952 3.8049 3.8049 5.4569 5.4569 5.5546 5.5549 k = 0.0000 0.0000 0.1923 ( 24731 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0164 -29.0164 -29.0142 -29.0142 -12.6835 -12.6835 -12.6664 -12.6664 -12.4333 -12.4333 -12.4059 -12.4059 -12.3931 -12.3931 -12.3880 -12.3880 -8.9733 -8.9733 -8.9246 -8.9246 0.0726 0.0726 0.5027 0.5027 0.5456 0.5456 0.5918 0.5918 0.6573 0.6573 0.6589 0.6589 2.8622 2.8622 3.7587 3.7587 5.4575 5.4575 5.5736 5.5738 k = 0.0000 0.0000 0.2083 ( 24749 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0162 -29.0162 -29.0144 -29.0144 -12.6822 -12.6822 -12.6673 -12.6673 -12.4317 -12.4317 -12.4078 -12.4078 -12.3928 -12.3928 -12.3883 -12.3883 -8.9702 -8.9702 -8.9277 -8.9277 0.1022 0.1022 0.5097 0.5097 0.5526 0.5526 0.5678 0.5678 0.6282 0.6282 0.6498 0.6498 2.9305 2.9305 3.7086 3.7086 5.4603 5.4603 5.5942 5.5942 k = 0.0000 0.0000 0.2243 ( 24743 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0161 -29.0161 -29.0145 -29.0145 -12.6809 -12.6809 -12.6683 -12.6683 -12.4300 -12.4300 -12.4099 -12.4099 -12.3924 -12.3924 -12.3887 -12.3887 -8.9669 -8.9669 -8.9311 -8.9311 0.1339 0.1339 0.5170 0.5170 0.5321 0.5321 0.5599 0.5599 0.6092 0.6092 0.6420 0.6420 2.9997 2.9997 3.6551 3.6551 5.4654 5.4654 5.6161 5.6162 k = 0.0000 0.0000 0.2404 ( 24755 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0159 -29.0159 -29.0147 -29.0147 -12.6796 -12.6796 -12.6694 -12.6694 -12.4282 -12.4282 -12.4119 -12.4119 -12.3921 -12.3921 -12.3890 -12.3890 -8.9634 -8.9634 -8.9345 -8.9345 0.1675 0.1675 0.4905 0.4905 0.5247 0.5247 0.5676 0.5676 0.5963 0.5963 0.6339 0.6339 3.0694 3.0694 3.5983 3.5983 5.4729 5.4729 5.6044 5.6044 k = 0.0000 0.0000 0.2564 ( 24772 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0158 -29.0158 -29.0148 -29.0148 -12.6782 -12.6782 -12.6706 -12.6706 -12.4264 -12.4264 -12.4140 -12.4140 -12.3917 -12.3917 -12.3894 -12.3894 -8.9599 -8.9599 -8.9380 -8.9380 0.2030 0.2030 0.4472 0.4472 0.5327 0.5327 0.5755 0.5755 0.5858 0.5858 0.6257 0.6257 3.1393 3.1393 3.5385 3.5385 5.4828 5.4828 5.5830 5.5830 k = 0.0000 0.0000 0.2724 ( 24760 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0156 -29.0156 -29.0150 -29.0150 -12.6769 -12.6769 -12.6718 -12.6718 -12.4244 -12.4244 -12.4162 -12.4162 -12.3913 -12.3913 -12.3898 -12.3898 -8.9563 -8.9563 -8.9416 -8.9416 0.2403 0.2403 0.4039 0.4039 0.5409 0.5409 0.5762 0.5762 0.5837 0.5837 0.6173 0.6173 3.2088 3.2088 3.4762 3.4762 5.4949 5.4949 5.5624 5.5624 k = 0.0000 0.0000 0.2884 ( 24784 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0155 -29.0155 -29.0151 -29.0151 -12.6756 -12.6756 -12.6730 -12.6730 -12.4224 -12.4224 -12.4183 -12.4183 -12.3909 -12.3909 -12.3902 -12.3902 -8.9526 -8.9526 -8.9453 -8.9453 0.2791 0.2791 0.3612 0.3612 0.5494 0.5494 0.5670 0.5670 0.5920 0.5920 0.6089 0.6089 3.2776 3.2776 3.4117 3.4117 5.5091 5.5091 5.5431 5.5431 k = 0.0000 0.0000 0.3044 ( 24772 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0153 -29.0153 -29.0153 -29.0153 -12.6743 -12.6743 -12.6743 -12.6743 -12.4204 -12.4204 -12.4204 -12.4204 -12.3906 -12.3906 -12.3906 -12.3906 -8.9490 -8.9490 -8.9490 -8.9490 0.3195 0.3195 0.3195 0.3195 0.5581 0.5581 0.5581 0.5581 0.6004 0.6004 0.6004 0.6004 3.3454 3.3454 3.3454 3.3454 5.5253 5.5253 5.5253 5.5253 k = 0.0000 0.0000 0.3044 ( 24772 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0153 -29.0153 -29.0153 -29.0153 -12.6743 -12.6743 -12.6743 -12.6743 -12.4204 -12.4204 -12.4204 -12.4204 -12.3906 -12.3906 -12.3906 -12.3906 -8.9490 -8.9490 -8.9490 -8.9490 0.3195 0.3195 0.3195 0.3195 0.5581 0.5581 0.5581 0.5581 0.6004 0.6004 0.6004 0.6004 3.3454 3.3454 3.3454 3.3454 5.5253 5.5253 5.5253 5.5253 k = 0.0143 0.0082 0.3044 ( 24778 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0153 -29.0153 -29.0153 -29.0153 -12.6743 -12.6743 -12.6743 -12.6743 -12.4204 -12.4204 -12.4204 -12.4204 -12.3906 -12.3906 -12.3906 -12.3906 -8.9489 -8.9489 -8.9489 -8.9489 0.3182 0.3182 0.3182 0.3182 0.5579 0.5579 0.5579 0.5579 0.6002 0.6002 0.6002 0.6002 3.3479 3.3479 3.3479 3.3479 5.5235 5.5235 5.5235 5.5235 k = 0.0286 0.0165 0.3044 ( 24776 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0153 -29.0153 -29.0153 -29.0153 -12.6743 -12.6743 -12.6743 -12.6743 -12.4204 -12.4204 -12.4204 -12.4204 -12.3907 -12.3907 -12.3907 -12.3907 -8.9487 -8.9487 -8.9487 -8.9487 0.3143 0.3143 0.3143 0.3143 0.5573 0.5573 0.5573 0.5573 0.5996 0.5996 0.5996 0.5996 3.3552 3.3552 3.3552 3.3552 5.5182 5.5182 5.5182 5.5182 k = 0.0429 0.0247 0.3044 ( 24780 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0153 -29.0153 -29.0153 -29.0153 -12.6743 -12.6743 -12.6743 -12.6743 -12.4204 -12.4204 -12.4204 -12.4204 -12.3908 -12.3908 -12.3908 -12.3908 -8.9483 -8.9483 -8.9483 -8.9483 0.3077 0.3077 0.3077 0.3077 0.5562 0.5562 0.5562 0.5562 0.5988 0.5988 0.5988 0.5988 3.3674 3.3674 3.3674 3.3674 5.5091 5.5091 5.5091 5.5091 k = 0.0571 0.0330 0.3044 ( 24782 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0153 -29.0153 -29.0153 -29.0153 -12.6744 -12.6744 -12.6744 -12.6744 -12.4204 -12.4204 -12.4204 -12.4204 -12.3910 -12.3910 -12.3910 -12.3910 -8.9478 -8.9478 -8.9478 -8.9478 0.2986 0.2986 0.2986 0.2986 0.5547 0.5547 0.5547 0.5547 0.5979 0.5979 0.5979 0.5979 3.3842 3.3842 3.3842 3.3842 5.4963 5.4963 5.4963 5.4963 k = 0.0714 0.0412 0.3044 ( 24770 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0153 -29.0153 -29.0153 -29.0153 -12.6745 -12.6745 -12.6745 -12.6745 -12.4204 -12.4204 -12.4204 -12.4204 -12.3912 -12.3912 -12.3912 -12.3912 -8.9471 -8.9471 -8.9471 -8.9471 0.2869 0.2869 0.2869 0.2869 0.5525 0.5525 0.5525 0.5525 0.5972 0.5972 0.5972 0.5972 3.4054 3.4054 3.4054 3.4054 5.4795 5.4795 5.4795 5.4795 k = 0.0857 0.0495 0.3044 ( 24772 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0153 -29.0153 -29.0153 -29.0153 -12.6746 -12.6746 -12.6746 -12.6746 -12.4205 -12.4205 -12.4205 -12.4205 -12.3914 -12.3914 -12.3914 -12.3914 -8.9463 -8.9463 -8.9463 -8.9463 0.2728 0.2728 0.2728 0.2728 0.5495 0.5495 0.5495 0.5495 0.5970 0.5970 0.5970 0.5970 3.4307 3.4307 3.4307 3.4307 5.4589 5.4589 5.4589 5.4589 k = 0.1000 0.0577 0.3044 ( 24784 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0153 -29.0153 -29.0153 -29.0153 -12.6747 -12.6747 -12.6747 -12.6747 -12.4205 -12.4205 -12.4205 -12.4205 -12.3917 -12.3917 -12.3917 -12.3917 -8.9454 -8.9454 -8.9454 -8.9454 0.2563 0.2563 0.2563 0.2563 0.5457 0.5457 0.5457 0.5457 0.5975 0.5975 0.5975 0.5975 3.4598 3.4598 3.4598 3.4598 5.4347 5.4347 5.4347 5.4347 k = 0.1143 0.0660 0.3044 ( 24796 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0152 -29.0152 -29.0152 -29.0152 -12.6748 -12.6748 -12.6748 -12.6748 -12.4206 -12.4206 -12.4206 -12.4206 -12.3921 -12.3921 -12.3921 -12.3921 -8.9444 -8.9444 -8.9444 -8.9444 0.2377 0.2377 0.2377 0.2377 0.5409 0.5409 0.5409 0.5409 0.5990 0.5990 0.5990 0.5990 3.4923 3.4923 3.4923 3.4923 5.4074 5.4074 5.4074 5.4074 k = 0.1286 0.0742 0.3044 ( 24778 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0152 -29.0152 -29.0152 -29.0152 -12.6749 -12.6749 -12.6749 -12.6749 -12.4206 -12.4206 -12.4206 -12.4206 -12.3925 -12.3925 -12.3925 -12.3925 -8.9432 -8.9432 -8.9432 -8.9432 0.2171 0.2171 0.2171 0.2171 0.5351 0.5351 0.5351 0.5351 0.6013 0.6013 0.6013 0.6013 3.5278 3.5278 3.5278 3.5278 5.3775 5.3775 5.3775 5.3775 k = 0.1429 0.0825 0.3044 ( 24784 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0152 -29.0152 -29.0152 -29.0152 -12.6751 -12.6751 -12.6751 -12.6751 -12.4207 -12.4207 -12.4207 -12.4207 -12.3929 -12.3929 -12.3929 -12.3929 -8.9420 -8.9420 -8.9420 -8.9420 0.1949 0.1949 0.1949 0.1949 0.5285 0.5285 0.5285 0.5285 0.6047 0.6047 0.6047 0.6047 3.5660 3.5660 3.5660 3.5660 5.3455 5.3455 5.3455 5.3455 k = 0.1571 0.0907 0.3044 ( 24788 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0152 -29.0152 -29.0152 -29.0152 -12.6753 -12.6753 -12.6753 -12.6753 -12.4207 -12.4207 -12.4207 -12.4207 -12.3933 -12.3933 -12.3933 -12.3933 -8.9406 -8.9406 -8.9406 -8.9406 0.1713 0.1713 0.1713 0.1713 0.5211 0.5211 0.5211 0.5211 0.6089 0.6089 0.6089 0.6089 3.6063 3.6063 3.6063 3.6063 5.3122 5.3122 5.3122 5.3122 k = 0.1714 0.0990 0.3044 ( 24784 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0152 -29.0152 -29.0152 -29.0152 -12.6754 -12.6754 -12.6754 -12.6754 -12.4208 -12.4208 -12.4208 -12.4208 -12.3938 -12.3938 -12.3938 -12.3938 -8.9392 -8.9392 -8.9392 -8.9392 0.1465 0.1465 0.1465 0.1465 0.5131 0.5131 0.5131 0.5131 0.6139 0.6139 0.6139 0.6139 3.6483 3.6483 3.6483 3.6483 5.2781 5.2781 5.2781 5.2781 k = 0.1857 0.1072 0.3044 ( 24780 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0152 -29.0152 -29.0152 -29.0152 -12.6756 -12.6756 -12.6756 -12.6756 -12.4209 -12.4209 -12.4209 -12.4209 -12.3943 -12.3943 -12.3943 -12.3943 -8.9377 -8.9377 -8.9377 -8.9377 0.1209 0.1209 0.1209 0.1209 0.5045 0.5045 0.5045 0.5045 0.6195 0.6195 0.6195 0.6195 3.6915 3.6915 3.6915 3.6915 5.2438 5.2438 5.2438 5.2438 k = 0.2000 0.1155 0.3044 ( 24780 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0151 -29.0151 -29.0151 -29.0151 -12.6758 -12.6758 -12.6758 -12.6758 -12.4210 -12.4210 -12.4210 -12.4210 -12.3948 -12.3948 -12.3948 -12.3948 -8.9361 -8.9361 -8.9361 -8.9361 0.0947 0.0947 0.0947 0.0947 0.4956 0.4956 0.4956 0.4956 0.6258 0.6258 0.6258 0.6258 3.7355 3.7355 3.7355 3.7355 5.2096 5.2096 5.2096 5.2096 k = 0.2143 0.1237 0.3044 ( 24784 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0151 -29.0151 -29.0151 -29.0151 -12.6760 -12.6760 -12.6760 -12.6760 -12.4210 -12.4210 -12.4210 -12.4210 -12.3953 -12.3953 -12.3953 -12.3953 -8.9345 -8.9345 -8.9345 -8.9345 0.0681 0.0681 0.0681 0.0681 0.4864 0.4864 0.4864 0.4864 0.6325 0.6325 0.6325 0.6325 3.7799 3.7799 3.7799 3.7799 5.1760 5.1760 5.1760 5.1760 k = 0.2286 0.1320 0.3044 ( 24774 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0151 -29.0151 -29.0151 -29.0151 -12.6762 -12.6762 -12.6762 -12.6762 -12.4211 -12.4211 -12.4211 -12.4211 -12.3958 -12.3958 -12.3958 -12.3958 -8.9329 -8.9329 -8.9329 -8.9329 0.0415 0.0415 0.0415 0.0415 0.4770 0.4770 0.4770 0.4770 0.6395 0.6395 0.6395 0.6395 3.8241 3.8241 3.8241 3.8241 5.1433 5.1433 5.1433 5.1433 k = 0.2429 0.1402 0.3044 ( 24770 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0151 -29.0151 -29.0151 -29.0151 -12.6764 -12.6764 -12.6764 -12.6764 -12.4212 -12.4212 -12.4212 -12.4212 -12.3963 -12.3963 -12.3963 -12.3963 -8.9312 -8.9312 -8.9312 -8.9312 0.0150 0.0150 0.0150 0.0150 0.4675 0.4675 0.4675 0.4675 0.6468 0.6468 0.6468 0.6468 3.8678 3.8678 3.8678 3.8678 5.1118 5.1118 5.1118 5.1118 k = 0.2571 0.1485 0.3044 ( 24790 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0151 -29.0151 -29.0151 -29.0151 -12.6766 -12.6766 -12.6766 -12.6766 -12.4213 -12.4213 -12.4213 -12.4213 -12.3968 -12.3968 -12.3968 -12.3968 -8.9295 -8.9295 -8.9295 -8.9295 -0.0112 -0.0112 -0.0112 -0.0112 0.4581 0.4581 0.4581 0.4581 0.6544 0.6544 0.6544 0.6544 3.9106 3.9106 3.9106 3.9106 5.0817 5.0817 5.0817 5.0817 k = 0.2714 0.1567 0.3044 ( 24810 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0150 -29.0150 -29.0150 -29.0150 -12.6768 -12.6768 -12.6768 -12.6768 -12.4214 -12.4214 -12.4214 -12.4214 -12.3973 -12.3973 -12.3973 -12.3973 -8.9279 -8.9279 -8.9279 -8.9279 -0.0368 -0.0368 -0.0368 -0.0368 0.4487 0.4487 0.4487 0.4487 0.6620 0.6620 0.6620 0.6620 3.9519 3.9519 3.9519 3.9519 5.0532 5.0532 5.0532 5.0532 k = 0.2857 0.1650 0.3044 ( 24804 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0150 -29.0150 -29.0150 -29.0150 -12.6770 -12.6770 -12.6770 -12.6770 -12.4215 -12.4215 -12.4215 -12.4215 -12.3978 -12.3978 -12.3978 -12.3978 -8.9262 -8.9262 -8.9262 -8.9262 -0.0616 -0.0616 -0.0616 -0.0616 0.4394 0.4394 0.4394 0.4394 0.6696 0.6696 0.6696 0.6696 3.9917 3.9917 3.9917 3.9917 5.0264 5.0264 5.0264 5.0264 k = 0.3000 0.1732 0.3044 ( 24808 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0150 -29.0150 -29.0150 -29.0150 -12.6773 -12.6773 -12.6773 -12.6773 -12.4216 -12.4216 -12.4216 -12.4216 -12.3982 -12.3982 -12.3982 -12.3982 -8.9246 -8.9246 -8.9246 -8.9246 -0.0856 -0.0856 -0.0856 -0.0856 0.4305 0.4305 0.4305 0.4305 0.6771 0.6771 0.6771 0.6771 4.0294 4.0294 4.0294 4.0294 5.0014 5.0014 5.0014 5.0014 k = 0.3143 0.1815 0.3044 ( 24806 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0150 -29.0150 -29.0150 -29.0150 -12.6775 -12.6775 -12.6775 -12.6775 -12.4217 -12.4217 -12.4217 -12.4217 -12.3987 -12.3987 -12.3987 -12.3987 -8.9231 -8.9231 -8.9231 -8.9231 -0.1084 -0.1084 -0.1084 -0.1084 0.4218 0.4218 0.4218 0.4218 0.6844 0.6844 0.6844 0.6844 4.0648 4.0648 4.0648 4.0648 4.9783 4.9783 4.9783 4.9783 k = 0.3286 0.1897 0.3044 ( 24814 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0150 -29.0150 -29.0150 -29.0150 -12.6777 -12.6777 -12.6777 -12.6777 -12.4219 -12.4219 -12.4219 -12.4219 -12.3991 -12.3991 -12.3991 -12.3991 -8.9216 -8.9216 -8.9216 -8.9216 -0.1301 -0.1301 -0.1301 -0.1301 0.4135 0.4135 0.4135 0.4135 0.6916 0.6916 0.6916 0.6916 4.0978 4.0978 4.0978 4.0978 4.9570 4.9570 4.9570 4.9570 k = 0.3429 0.1979 0.3044 ( 24826 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0149 -29.0149 -29.0149 -29.0149 -12.6778 -12.6778 -12.6778 -12.6778 -12.4220 -12.4220 -12.4220 -12.4220 -12.3995 -12.3995 -12.3995 -12.3995 -8.9201 -8.9201 -8.9201 -8.9201 -0.1505 -0.1505 -0.1505 -0.1505 0.4056 0.4056 0.4056 0.4056 0.6984 0.6984 0.6984 0.6984 4.1281 4.1281 4.1281 4.1281 4.9377 4.9377 4.9377 4.9377 k = 0.3571 0.2062 0.3044 ( 24812 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0149 -29.0149 -29.0149 -29.0149 -12.6780 -12.6780 -12.6780 -12.6780 -12.4221 -12.4221 -12.4221 -12.4221 -12.3999 -12.3999 -12.3999 -12.3999 -8.9188 -8.9188 -8.9188 -8.9188 -0.1695 -0.1695 -0.1695 -0.1695 0.3983 0.3983 0.3983 0.3983 0.7049 0.7049 0.7049 0.7049 4.1558 4.1558 4.1558 4.1558 4.9202 4.9202 4.9202 4.9202 k = 0.3714 0.2144 0.3044 ( 24810 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0149 -29.0149 -29.0149 -29.0149 -12.6782 -12.6782 -12.6782 -12.6782 -12.4222 -12.4222 -12.4222 -12.4222 -12.4002 -12.4002 -12.4002 -12.4002 -8.9175 -8.9175 -8.9175 -8.9175 -0.1869 -0.1869 -0.1869 -0.1869 0.3915 0.3915 0.3915 0.3915 0.7110 0.7110 0.7110 0.7110 4.1806 4.1806 4.1806 4.1806 4.9046 4.9046 4.9046 4.9046 k = 0.3857 0.2227 0.3044 ( 24808 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0149 -29.0149 -29.0149 -29.0149 -12.6783 -12.6783 -12.6783 -12.6783 -12.4223 -12.4223 -12.4223 -12.4223 -12.4005 -12.4005 -12.4005 -12.4005 -8.9164 -8.9164 -8.9164 -8.9164 -0.2028 -0.2028 -0.2028 -0.2028 0.3853 0.3853 0.3853 0.3853 0.7165 0.7165 0.7165 0.7165 4.2027 4.2027 4.2027 4.2027 4.8908 4.8908 4.8908 4.8908 k = 0.4000 0.2309 0.3044 ( 24814 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0149 -29.0149 -29.0149 -29.0149 -12.6785 -12.6785 -12.6785 -12.6785 -12.4224 -12.4224 -12.4224 -12.4224 -12.4008 -12.4008 -12.4008 -12.4008 -8.9153 -8.9153 -8.9153 -8.9153 -0.2169 -0.2169 -0.2169 -0.2169 0.3797 0.3797 0.3797 0.3797 0.7216 0.7216 0.7216 0.7216 4.2219 4.2219 4.2219 4.2219 4.8788 4.8788 4.8788 4.8788 k = 0.4143 0.2392 0.3044 ( 24798 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0149 -29.0149 -29.0149 -29.0149 -12.6786 -12.6786 -12.6786 -12.6786 -12.4224 -12.4224 -12.4224 -12.4224 -12.4011 -12.4011 -12.4011 -12.4011 -8.9144 -8.9144 -8.9144 -8.9144 -0.2293 -0.2293 -0.2293 -0.2293 0.3748 0.3748 0.3748 0.3748 0.7260 0.7260 0.7260 0.7260 4.2385 4.2385 4.2385 4.2385 4.8685 4.8685 4.8685 4.8685 k = 0.4286 0.2474 0.3044 ( 24790 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0149 -29.0149 -29.0149 -29.0149 -12.6787 -12.6787 -12.6787 -12.6787 -12.4225 -12.4225 -12.4225 -12.4225 -12.4013 -12.4013 -12.4013 -12.4013 -8.9136 -8.9136 -8.9136 -8.9136 -0.2399 -0.2399 -0.2399 -0.2399 0.3706 0.3706 0.3706 0.3706 0.7298 0.7298 0.7298 0.7298 4.2523 4.2523 4.2523 4.2523 4.8598 4.8598 4.8598 4.8598 k = 0.4429 0.2557 0.3044 ( 24780 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0148 -29.0148 -29.0148 -29.0148 -12.6788 -12.6788 -12.6788 -12.6788 -12.4226 -12.4226 -12.4226 -12.4226 -12.4014 -12.4014 -12.4014 -12.4014 -8.9129 -8.9129 -8.9129 -8.9129 -0.2486 -0.2486 -0.2486 -0.2486 0.3671 0.3671 0.3671 0.3671 0.7330 0.7330 0.7330 0.7330 4.2635 4.2635 4.2635 4.2635 4.8527 4.8527 4.8527 4.8527 k = 0.4571 0.2639 0.3044 ( 24772 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0148 -29.0148 -29.0148 -29.0148 -12.6789 -12.6789 -12.6789 -12.6789 -12.4226 -12.4226 -12.4226 -12.4226 -12.4016 -12.4016 -12.4016 -12.4016 -8.9124 -8.9124 -8.9124 -8.9124 -0.2554 -0.2554 -0.2554 -0.2554 0.3643 0.3643 0.3643 0.3643 0.7355 0.7355 0.7355 0.7355 4.2722 4.2722 4.2722 4.2722 4.8473 4.8473 4.8473 4.8473 k = 0.4714 0.2722 0.3044 ( 24770 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0148 -29.0148 -29.0148 -29.0148 -12.6789 -12.6789 -12.6789 -12.6789 -12.4226 -12.4226 -12.4226 -12.4226 -12.4017 -12.4017 -12.4017 -12.4017 -8.9121 -8.9121 -8.9121 -8.9121 -0.2603 -0.2603 -0.2603 -0.2603 0.3624 0.3624 0.3624 0.3624 0.7374 0.7374 0.7374 0.7374 4.2783 4.2783 4.2783 4.2783 4.8434 4.8434 4.8434 4.8434 k = 0.4857 0.2804 0.3044 ( 24782 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0148 -29.0148 -29.0148 -29.0148 -12.6789 -12.6789 -12.6789 -12.6789 -12.4227 -12.4227 -12.4227 -12.4227 -12.4017 -12.4017 -12.4017 -12.4017 -8.9118 -8.9118 -8.9118 -8.9118 -0.2632 -0.2632 -0.2632 -0.2632 0.3612 0.3612 0.3612 0.3612 0.7384 0.7384 0.7384 0.7384 4.2820 4.2820 4.2820 4.2820 4.8411 4.8411 4.8411 4.8411 k = 0.5000 0.2887 0.3044 ( 24764 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0148 -29.0148 -29.0148 -29.0148 -12.6790 -12.6790 -12.6790 -12.6790 -12.4227 -12.4227 -12.4227 -12.4227 -12.4017 -12.4017 -12.4017 -12.4017 -8.9118 -8.9118 -8.9118 -8.9118 -0.2642 -0.2642 -0.2642 -0.2642 0.3608 0.3608 0.3608 0.3608 0.7388 0.7388 0.7388 0.7388 4.2832 4.2832 4.2832 4.2832 4.8403 4.8403 4.8403 4.8403 k = 0.5000 0.2887 0.3044 ( 24764 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0148 -29.0148 -29.0148 -29.0148 -12.6790 -12.6790 -12.6790 -12.6790 -12.4227 -12.4227 -12.4227 -12.4227 -12.4017 -12.4017 -12.4017 -12.4017 -8.9118 -8.9118 -8.9118 -8.9118 -0.2642 -0.2642 -0.2642 -0.2642 0.3608 0.3608 0.3608 0.3608 0.7388 0.7388 0.7388 0.7388 4.2832 4.2832 4.2832 4.2832 4.8403 4.8403 4.8403 4.8403 k = 0.4917 0.3031 0.3044 ( 24782 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0148 -29.0148 -29.0148 -29.0148 -12.6791 -12.6791 -12.6789 -12.6789 -12.4227 -12.4227 -12.4226 -12.4226 -12.4019 -12.4019 -12.4016 -12.4016 -8.9118 -8.9118 -8.9117 -8.9117 -0.2636 -0.2636 -0.2636 -0.2636 0.3586 0.3586 0.3594 0.3594 0.7387 0.7387 0.7393 0.7393 4.2863 4.2863 4.2867 4.2867 4.8416 4.8416 4.8422 4.8422 k = 0.4833 0.3175 0.3044 ( 24772 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0148 -29.0148 -29.0148 -29.0148 -12.6792 -12.6792 -12.6788 -12.6788 -12.4227 -12.4227 -12.4226 -12.4226 -12.4021 -12.4021 -12.4015 -12.4015 -8.9117 -8.9117 -8.9116 -8.9116 -0.2617 -0.2617 -0.2617 -0.2617 0.3530 0.3530 0.3545 0.3545 0.7391 0.7391 0.7403 0.7403 4.2960 4.2960 4.2966 4.2966 4.8461 4.8461 4.8472 4.8472 k = 0.4750 0.3320 0.3044 ( 24776 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0148 -29.0148 -29.0148 -29.0148 -12.6793 -12.6793 -12.6787 -12.6787 -12.4227 -12.4227 -12.4225 -12.4225 -12.4024 -12.4024 -12.4014 -12.4014 -8.9116 -8.9116 -8.9114 -8.9114 -0.2586 -0.2586 -0.2585 -0.2585 0.3439 0.3439 0.3462 0.3462 0.7399 0.7399 0.7416 0.7416 4.3119 4.3119 4.3129 4.3129 4.8539 4.8539 4.8554 4.8554 k = 0.4667 0.3464 0.3044 ( 24780 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0148 -29.0148 -29.0148 -29.0148 -12.6794 -12.6794 -12.6786 -12.6786 -12.4227 -12.4227 -12.4224 -12.4224 -12.4026 -12.4026 -12.4014 -12.4014 -8.9115 -8.9115 -8.9112 -8.9112 -0.2543 -0.2543 -0.2541 -0.2541 0.3317 0.3317 0.3347 0.3347 0.7410 0.7410 0.7432 0.7432 4.3337 4.3337 4.3351 4.3351 4.8651 4.8651 4.8671 4.8671 k = 0.4583 0.3608 0.3044 ( 24776 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0148 -29.0148 -29.0148 -29.0148 -12.6795 -12.6795 -12.6786 -12.6786 -12.4227 -12.4227 -12.4223 -12.4223 -12.4029 -12.4029 -12.4014 -12.4014 -8.9113 -8.9113 -8.9110 -8.9110 -0.2487 -0.2487 -0.2485 -0.2485 0.3166 0.3166 0.3202 0.3202 0.7425 0.7425 0.7451 0.7451 4.3608 4.3608 4.3625 4.3625 4.8798 4.8798 4.8823 4.8823 k = 0.4500 0.3753 0.3044 ( 24776 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0148 -29.0148 -29.0148 -29.0148 -12.6796 -12.6796 -12.6785 -12.6785 -12.4227 -12.4227 -12.4221 -12.4221 -12.4033 -12.4033 -12.4014 -12.4014 -8.9111 -8.9111 -8.9107 -8.9107 -0.2419 -0.2419 -0.2417 -0.2417 0.2990 0.2990 0.3031 0.3031 0.7442 0.7442 0.7471 0.7471 4.3924 4.3924 4.3945 4.3945 4.8985 4.8985 4.9015 4.9015 k = 0.4417 0.3897 0.3044 ( 24796 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0148 -29.0148 -29.0148 -29.0148 -12.6797 -12.6797 -12.6785 -12.6785 -12.4227 -12.4227 -12.4220 -12.4220 -12.4036 -12.4036 -12.4015 -12.4015 -8.9109 -8.9109 -8.9104 -8.9104 -0.2339 -0.2339 -0.2337 -0.2337 0.2790 0.2790 0.2836 0.2836 0.7460 0.7460 0.7493 0.7493 4.4276 4.4276 4.4301 4.4301 4.9215 4.9215 4.9250 4.9250 k = 0.4333 0.4041 0.3044 ( 24780 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0148 -29.0148 -29.0148 -29.0148 -12.6798 -12.6798 -12.6784 -12.6784 -12.4226 -12.4226 -12.4218 -12.4218 -12.4040 -12.4040 -12.4016 -12.4016 -8.9106 -8.9106 -8.9100 -8.9100 -0.2247 -0.2247 -0.2246 -0.2246 0.2572 0.2572 0.2622 0.2622 0.7479 0.7479 0.7514 0.7514 4.4652 4.4652 4.4682 4.4682 4.9492 4.9492 4.9532 4.9532 k = 0.4250 0.4186 0.3044 ( 24778 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0148 -29.0148 -29.0148 -29.0148 -12.6799 -12.6799 -12.6784 -12.6784 -12.4226 -12.4226 -12.4217 -12.4217 -12.4043 -12.4043 -12.4017 -12.4017 -8.9103 -8.9103 -8.9097 -8.9097 -0.2144 -0.2144 -0.2143 -0.2143 0.2338 0.2338 0.2392 0.2392 0.7499 0.7499 0.7536 0.7536 4.5040 4.5040 4.5074 4.5074 4.9823 4.9823 4.9867 4.9867 k = 0.4167 0.4330 0.3044 ( 24774 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0148 -29.0148 -29.0148 -29.0148 -12.6800 -12.6800 -12.6783 -12.6783 -12.4225 -12.4225 -12.4215 -12.4215 -12.4047 -12.4047 -12.4018 -12.4018 -8.9099 -8.9099 -8.9093 -8.9093 -0.2031 -0.2031 -0.2030 -0.2030 0.2092 0.2092 0.2150 0.2150 0.7519 0.7519 0.7557 0.7557 4.5426 4.5426 4.5466 4.5466 5.0210 5.0210 5.0259 5.0259 k = 0.4083 0.4474 0.3044 ( 24802 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0148 -29.0148 -29.0148 -29.0148 -12.6801 -12.6801 -12.6783 -12.6783 -12.4224 -12.4224 -12.4214 -12.4214 -12.4051 -12.4051 -12.4019 -12.4019 -8.9096 -8.9096 -8.9089 -8.9089 -0.1908 -0.1908 -0.1906 -0.1906 0.1837 0.1837 0.1899 0.1899 0.7538 0.7538 0.7577 0.7577 4.5798 4.5798 4.5844 4.5844 5.0657 5.0657 5.0712 5.0712 k = 0.4000 0.4619 0.3044 ( 24790 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0148 -29.0148 -29.0148 -29.0148 -12.6802 -12.6802 -12.6783 -12.6783 -12.4224 -12.4224 -12.4212 -12.4212 -12.4055 -12.4055 -12.4020 -12.4020 -8.9093 -8.9093 -8.9086 -8.9086 -0.1775 -0.1775 -0.1771 -0.1771 0.1576 0.1576 0.1643 0.1643 0.7557 0.7557 0.7596 0.7596 4.6145 4.6145 4.6197 4.6197 5.1163 5.1163 5.1223 5.1223 k = 0.3917 0.4763 0.3044 ( 24790 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0148 -29.0148 -29.0148 -29.0148 -12.6803 -12.6803 -12.6783 -12.6783 -12.4223 -12.4223 -12.4211 -12.4211 -12.4058 -12.4058 -12.4022 -12.4022 -8.9089 -8.9089 -8.9082 -8.9082 -0.1634 -0.1634 -0.1626 -0.1626 0.1313 0.1313 0.1385 0.1385 0.7574 0.7574 0.7614 0.7614 4.6458 4.6458 4.6516 4.6516 5.1720 5.1720 5.1788 5.1788 k = 0.3833 0.4907 0.3044 ( 24788 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0148 -29.0148 -29.0148 -29.0148 -12.6803 -12.6803 -12.6783 -12.6783 -12.4223 -12.4223 -12.4209 -12.4209 -12.4061 -12.4061 -12.4023 -12.4023 -8.9086 -8.9086 -8.9079 -8.9079 -0.1485 -0.1485 -0.1472 -0.1472 0.1051 0.1051 0.1129 0.1129 0.7590 0.7590 0.7630 0.7630 4.6734 4.6734 4.6797 4.6797 5.2314 5.2314 5.2393 5.2393 k = 0.3750 0.5052 0.3044 ( 24786 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0148 -29.0148 -29.0148 -29.0148 -12.6804 -12.6804 -12.6783 -12.6783 -12.4222 -12.4222 -12.4208 -12.4208 -12.4064 -12.4064 -12.4024 -12.4024 -8.9084 -8.9084 -8.9075 -8.9075 -0.1329 -0.1329 -0.1309 -0.1309 0.0792 0.0792 0.0878 0.0878 0.7604 0.7604 0.7645 0.7645 4.6968 4.6968 4.7037 4.7037 5.2924 5.2924 5.3016 5.3016 k = 0.3667 0.5196 0.3044 ( 24782 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0148 -29.0148 -29.0148 -29.0148 -12.6805 -12.6805 -12.6783 -12.6783 -12.4222 -12.4222 -12.4207 -12.4207 -12.4067 -12.4067 -12.4025 -12.4025 -8.9081 -8.9081 -8.9073 -8.9073 -0.1170 -0.1170 -0.1138 -0.1138 0.0539 0.0539 0.0637 0.0637 0.7617 0.7617 0.7657 0.7657 4.7160 4.7160 4.7234 4.7234 5.3515 5.3515 5.3624 5.3624 k = 0.3583 0.5340 0.3044 ( 24794 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0148 -29.0148 -29.0148 -29.0148 -12.6805 -12.6805 -12.6783 -12.6783 -12.4222 -12.4222 -12.4206 -12.4206 -12.4069 -12.4069 -12.4026 -12.4026 -8.9079 -8.9079 -8.9070 -8.9070 -0.1009 -0.1009 -0.0959 -0.0959 0.0294 0.0294 0.0411 0.0411 0.7627 0.7627 0.7667 0.7667 4.7310 4.7310 4.7387 4.7387 5.4040 5.4040 5.4169 5.4169 k = 0.3500 0.5485 0.3044 ( 24794 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0148 -29.0148 -29.0148 -29.0148 -12.6805 -12.6805 -12.6783 -12.6783 -12.4221 -12.4221 -12.4205 -12.4205 -12.4070 -12.4070 -12.4026 -12.4026 -8.9077 -8.9077 -8.9069 -8.9069 -0.0857 -0.0857 -0.0774 -0.0774 0.0059 0.0059 0.0210 0.0210 0.7634 0.7634 0.7675 0.7675 4.7417 4.7417 4.7497 4.7497 5.4444 5.4444 5.4592 5.4592 k = 0.3417 0.5629 0.3044 ( 24802 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0148 -29.0148 -29.0148 -29.0148 -12.6806 -12.6806 -12.6783 -12.6783 -12.4221 -12.4221 -12.4205 -12.4205 -12.4071 -12.4071 -12.4027 -12.4027 -8.9076 -8.9076 -8.9068 -8.9068 -0.0733 -0.0733 -0.0585 -0.0585 -0.0160 -0.0160 0.0056 0.0056 0.7639 0.7639 0.7679 0.7679 4.7481 4.7481 4.7563 4.7563 5.4686 5.4686 5.4846 5.4846 k = 0.3333 0.5774 0.3044 ( 24798 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0148 -29.0148 -29.0148 -29.0148 -12.6806 -12.6806 -12.6783 -12.6783 -12.4221 -12.4221 -12.4205 -12.4205 -12.4071 -12.4071 -12.4027 -12.4027 -8.9076 -8.9076 -8.9067 -8.9067 -0.0681 -0.0681 -0.0437 -0.0437 -0.0318 -0.0318 -0.0006 -0.0006 0.7640 0.7640 0.7681 0.7681 4.7502 4.7502 4.7585 4.7585 5.4762 5.4762 5.4925 5.4925 k = 0.3333 0.5774 0.3044 ( 24798 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0148 -29.0148 -29.0148 -29.0148 -12.6806 -12.6806 -12.6783 -12.6783 -12.4221 -12.4221 -12.4205 -12.4205 -12.4071 -12.4071 -12.4027 -12.4027 -8.9076 -8.9076 -8.9067 -8.9067 -0.0681 -0.0681 -0.0437 -0.0437 -0.0318 -0.0318 -0.0006 -0.0006 0.7640 0.7640 0.7681 0.7681 4.7502 4.7502 4.7585 4.7585 5.4762 5.4762 5.4925 5.4925 k = 0.3250 0.5629 0.3044 ( 24802 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0148 -29.0148 -29.0148 -29.0148 -12.6806 -12.6806 -12.6783 -12.6783 -12.4221 -12.4221 -12.4205 -12.4205 -12.4071 -12.4071 -12.4027 -12.4027 -8.9076 -8.9076 -8.9068 -8.9068 -0.0730 -0.0730 -0.0580 -0.0580 -0.0164 -0.0164 0.0054 0.0054 0.7639 0.7639 0.7679 0.7679 4.7481 4.7481 4.7563 4.7563 5.4697 5.4697 5.4858 5.4858 k = 0.3167 0.5485 0.3044 ( 24810 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0148 -29.0148 -29.0148 -29.0148 -12.6805 -12.6805 -12.6783 -12.6783 -12.4221 -12.4221 -12.4205 -12.4205 -12.4070 -12.4070 -12.4026 -12.4026 -8.9077 -8.9077 -8.9069 -8.9069 -0.0841 -0.0841 -0.0753 -0.0753 0.0041 0.0041 0.0196 0.0196 0.7633 0.7633 0.7674 0.7674 4.7418 4.7418 4.7498 4.7498 5.4524 5.4524 5.4679 5.4679 k = 0.3083 0.5340 0.3044 ( 24794 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0148 -29.0148 -29.0148 -29.0148 -12.6805 -12.6805 -12.6783 -12.6783 -12.4222 -12.4222 -12.4206 -12.4206 -12.4069 -12.4069 -12.4026 -12.4026 -8.9080 -8.9080 -8.9071 -8.9071 -0.0966 -0.0966 -0.0911 -0.0911 0.0253 0.0253 0.0376 0.0376 0.7624 0.7624 0.7665 0.7665 4.7313 4.7313 4.7390 4.7390 5.4267 5.4267 5.4415 5.4415 k = 0.3000 0.5196 0.3044 ( 24786 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0148 -29.0148 -29.0148 -29.0148 -12.6805 -12.6805 -12.6782 -12.6782 -12.4222 -12.4222 -12.4206 -12.4206 -12.4066 -12.4066 -12.4025 -12.4025 -8.9082 -8.9082 -8.9074 -8.9074 -0.1088 -0.1088 -0.1050 -0.1050 0.0469 0.0469 0.0574 0.0574 0.7611 0.7611 0.7651 0.7651 4.7168 4.7168 4.7241 4.7241 5.3948 5.3948 5.4086 5.4086 k = 0.2917 0.5052 0.3044 ( 24774 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0148 -29.0148 -29.0148 -29.0148 -12.6804 -12.6804 -12.6782 -12.6782 -12.4222 -12.4222 -12.4207 -12.4207 -12.4064 -12.4064 -12.4023 -12.4023 -8.9086 -8.9086 -8.9078 -8.9078 -0.1196 -0.1196 -0.1170 -0.1170 0.0688 0.0688 0.0781 0.0781 0.7593 0.7593 0.7634 0.7634 4.6982 4.6982 4.7051 4.7051 5.3586 5.3586 5.3714 5.3714 k = 0.2833 0.4907 0.3044 ( 24784 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0148 -29.0148 -29.0148 -29.0148 -12.6803 -12.6803 -12.6782 -12.6782 -12.4222 -12.4222 -12.4208 -12.4208 -12.4061 -12.4061 -12.4022 -12.4022 -8.9091 -8.9091 -8.9083 -8.9083 -0.1288 -0.1288 -0.1269 -0.1269 0.0909 0.0909 0.0994 0.0994 0.7571 0.7571 0.7612 0.7612 4.6758 4.6758 4.6822 4.6822 5.3202 5.3202 5.3319 5.3319 k = 0.2750 0.4763 0.3044 ( 24780 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0148 -29.0148 -29.0148 -29.0148 -12.6802 -12.6802 -12.6782 -12.6782 -12.4222 -12.4222 -12.4209 -12.4209 -12.4057 -12.4057 -12.4020 -12.4020 -8.9097 -8.9097 -8.9090 -8.9090 -0.1360 -0.1360 -0.1346 -0.1346 0.1132 0.1132 0.1211 0.1211 0.7543 0.7543 0.7584 0.7584 4.6496 4.6496 4.6554 4.6554 5.2816 5.2816 5.2923 5.2923 k = 0.2667 0.4619 0.3044 ( 24776 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0148 -29.0148 -29.0148 -29.0148 -12.6800 -12.6800 -12.6781 -12.6781 -12.4222 -12.4222 -12.4210 -12.4210 -12.4053 -12.4053 -12.4018 -12.4018 -8.9104 -8.9104 -8.9097 -8.9097 -0.1412 -0.1412 -0.1402 -0.1402 0.1355 0.1355 0.1430 0.1430 0.7511 0.7511 0.7552 0.7552 4.6195 4.6195 4.6248 4.6248 5.2443 5.2443 5.2542 5.2542 k = 0.2583 0.4474 0.3044 ( 24784 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0148 -29.0148 -29.0148 -29.0148 -12.6799 -12.6799 -12.6780 -12.6780 -12.4222 -12.4222 -12.4211 -12.4211 -12.4049 -12.4049 -12.4015 -12.4015 -8.9112 -8.9112 -8.9105 -8.9105 -0.1443 -0.1443 -0.1436 -0.1436 0.1579 0.1579 0.1650 0.1650 0.7474 0.7474 0.7515 0.7515 4.5858 4.5858 4.5905 4.5905 5.2097 5.2097 5.2188 5.2188 k = 0.2500 0.4330 0.3044 ( 24798 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0148 -29.0148 -29.0148 -29.0148 -12.6797 -12.6797 -12.6780 -12.6780 -12.4222 -12.4222 -12.4211 -12.4211 -12.4045 -12.4045 -12.4012 -12.4012 -8.9121 -8.9121 -8.9115 -8.9115 -0.1453 -0.1453 -0.1447 -0.1447 0.1802 0.1802 0.1870 0.1870 0.7432 0.7432 0.7473 0.7473 4.5487 4.5487 4.5528 4.5528 5.1786 5.1786 5.1871 5.1871 k = 0.2417 0.4186 0.3044 ( 24802 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0148 -29.0148 -29.0148 -29.0148 -12.6796 -12.6796 -12.6779 -12.6779 -12.4222 -12.4222 -12.4212 -12.4212 -12.4040 -12.4040 -12.4010 -12.4010 -8.9131 -8.9131 -8.9125 -8.9125 -0.1440 -0.1440 -0.1436 -0.1436 0.2023 0.2023 0.2089 0.2089 0.7385 0.7385 0.7426 0.7426 4.5083 4.5083 4.5119 4.5119 5.1518 5.1518 5.1597 5.1597 k = 0.2333 0.4041 0.3044 ( 24812 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0149 -29.0149 -29.0149 -29.0149 -12.6794 -12.6794 -12.6778 -12.6778 -12.4222 -12.4222 -12.4212 -12.4212 -12.4035 -12.4035 -12.4006 -12.4006 -8.9142 -8.9142 -8.9136 -8.9136 -0.1406 -0.1406 -0.1403 -0.1403 0.2243 0.2243 0.2307 0.2307 0.7332 0.7332 0.7374 0.7374 4.4650 4.4650 4.4681 4.4681 5.1295 5.1295 5.1369 5.1369 k = 0.2250 0.3897 0.3044 ( 24804 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0149 -29.0149 -29.0149 -29.0149 -12.6792 -12.6792 -12.6777 -12.6777 -12.4221 -12.4221 -12.4213 -12.4213 -12.4029 -12.4029 -12.4003 -12.4003 -8.9154 -8.9154 -8.9149 -8.9149 -0.1350 -0.1350 -0.1348 -0.1348 0.2460 0.2460 0.2522 0.2522 0.7275 0.7275 0.7317 0.7317 4.4191 4.4191 4.4219 4.4219 5.1119 5.1119 5.1188 5.1188 k = 0.2167 0.3753 0.3044 ( 24796 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0149 -29.0149 -29.0149 -29.0149 -12.6790 -12.6790 -12.6776 -12.6776 -12.4221 -12.4221 -12.4213 -12.4213 -12.4024 -12.4024 -12.3999 -12.3999 -8.9167 -8.9167 -8.9162 -8.9162 -0.1273 -0.1273 -0.1271 -0.1271 0.2673 0.2673 0.2733 0.2733 0.7213 0.7213 0.7255 0.7255 4.3712 4.3712 4.3736 4.3736 5.0990 5.0990 5.1054 5.1054 k = 0.2083 0.3608 0.3044 ( 24794 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0149 -29.0149 -29.0149 -29.0149 -12.6787 -12.6787 -12.6775 -12.6775 -12.4220 -12.4220 -12.4213 -12.4213 -12.4018 -12.4018 -12.3996 -12.3996 -8.9181 -8.9181 -8.9176 -8.9176 -0.1175 -0.1175 -0.1173 -0.1173 0.2883 0.2883 0.2942 0.2942 0.7147 0.7147 0.7189 0.7189 4.3215 4.3215 4.3236 4.3236 5.0906 5.0906 5.0966 5.0966 k = 0.2000 0.3464 0.3044 ( 24796 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0149 -29.0149 -29.0149 -29.0149 -12.6785 -12.6785 -12.6773 -12.6773 -12.4220 -12.4220 -12.4213 -12.4213 -12.4012 -12.4012 -12.3992 -12.3992 -8.9195 -8.9195 -8.9191 -8.9191 -0.1056 -0.1056 -0.1055 -0.1055 0.3088 0.3088 0.3145 0.3145 0.7077 0.7077 0.7118 0.7118 4.2705 4.2705 4.2723 4.2723 5.0867 5.0867 5.0922 5.0922 k = 0.1917 0.3320 0.3044 ( 24808 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0149 -29.0149 -29.0149 -29.0149 -12.6782 -12.6782 -12.6772 -12.6772 -12.4219 -12.4219 -12.4213 -12.4213 -12.4006 -12.4006 -12.3988 -12.3988 -8.9210 -8.9210 -8.9206 -8.9206 -0.0918 -0.0918 -0.0917 -0.0917 0.3289 0.3289 0.3344 0.3344 0.7003 0.7003 0.7044 0.7044 4.2186 4.2186 4.2201 4.2201 5.0869 5.0869 5.0921 5.0921 k = 0.1833 0.3175 0.3044 ( 24796 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0150 -29.0150 -29.0150 -29.0150 -12.6780 -12.6780 -12.6770 -12.6770 -12.4218 -12.4218 -12.4213 -12.4213 -12.4000 -12.4000 -12.3983 -12.3983 -8.9226 -8.9226 -8.9222 -8.9222 -0.0762 -0.0762 -0.0761 -0.0761 0.3484 0.3484 0.3538 0.3538 0.6926 0.6926 0.6967 0.6967 4.1660 4.1660 4.1674 4.1674 5.0911 5.0911 5.0959 5.0959 k = 0.1750 0.3031 0.3044 ( 24796 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0150 -29.0150 -29.0150 -29.0150 -12.6777 -12.6777 -12.6769 -12.6769 -12.4217 -12.4217 -12.4212 -12.4212 -12.3994 -12.3994 -12.3979 -12.3979 -8.9242 -8.9242 -8.9239 -8.9239 -0.0588 -0.0588 -0.0587 -0.0587 0.3673 0.3673 0.3725 0.3725 0.6847 0.6847 0.6887 0.6887 4.1131 4.1131 4.1143 4.1143 5.0991 5.0991 5.1035 5.1035 k = 0.1667 0.2887 0.3044 ( 24808 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0150 -29.0150 -29.0150 -29.0150 -12.6775 -12.6775 -12.6767 -12.6767 -12.4216 -12.4216 -12.4212 -12.4212 -12.3988 -12.3988 -12.3974 -12.3974 -8.9259 -8.9259 -8.9256 -8.9256 -0.0399 -0.0399 -0.0398 -0.0398 0.3855 0.3855 0.3906 0.3906 0.6766 0.6766 0.6806 0.6806 4.0600 4.0600 4.0611 4.0611 5.1105 5.1105 5.1146 5.1146 k = 0.1583 0.2742 0.3044 ( 24816 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0150 -29.0150 -29.0150 -29.0150 -12.6772 -12.6772 -12.6765 -12.6765 -12.4215 -12.4215 -12.4211 -12.4211 -12.3981 -12.3981 -12.3970 -12.3970 -8.9276 -8.9276 -8.9273 -8.9273 -0.0195 -0.0195 -0.0194 -0.0194 0.4031 0.4031 0.4080 0.4080 0.6683 0.6683 0.6723 0.6723 4.0071 4.0071 4.0080 4.0080 5.1252 5.1252 5.1289 5.1289 k = 0.1500 0.2598 0.3044 ( 24796 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0150 -29.0150 -29.0150 -29.0150 -12.6770 -12.6770 -12.6764 -12.6764 -12.4214 -12.4214 -12.4211 -12.4211 -12.3975 -12.3975 -12.3965 -12.3965 -8.9292 -8.9292 -8.9290 -8.9290 0.0022 0.0022 0.0023 0.0023 0.4199 0.4199 0.4247 0.4247 0.6601 0.6601 0.6640 0.6640 3.9546 3.9546 3.9554 3.9554 5.1429 5.1429 5.1463 5.1463 k = 0.1417 0.2454 0.3044 ( 24780 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0151 -29.0151 -29.0151 -29.0151 -12.6767 -12.6767 -12.6762 -12.6762 -12.4213 -12.4213 -12.4210 -12.4210 -12.3969 -12.3969 -12.3960 -12.3960 -8.9309 -8.9309 -8.9308 -8.9308 0.0249 0.0249 0.0251 0.0251 0.4359 0.4359 0.4405 0.4405 0.6519 0.6519 0.6558 0.6558 3.9026 3.9026 3.9032 3.9032 5.1633 5.1633 5.1665 5.1665 k = 0.1333 0.2309 0.3044 ( 24796 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0151 -29.0151 -29.0151 -29.0151 -12.6765 -12.6765 -12.6760 -12.6760 -12.4212 -12.4212 -12.4210 -12.4210 -12.3963 -12.3963 -12.3956 -12.3956 -8.9326 -8.9326 -8.9325 -8.9325 0.0486 0.0486 0.0487 0.0487 0.4511 0.4511 0.4556 0.4556 0.6439 0.6439 0.6476 0.6476 3.8513 3.8513 3.8518 3.8518 5.1862 5.1862 5.1891 5.1891 k = 0.1250 0.2165 0.3044 ( 24778 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0151 -29.0151 -29.0151 -29.0151 -12.6762 -12.6762 -12.6759 -12.6759 -12.4211 -12.4211 -12.4209 -12.4209 -12.3957 -12.3957 -12.3951 -12.3951 -8.9343 -8.9343 -8.9342 -8.9342 0.0728 0.0728 0.0730 0.0730 0.4654 0.4654 0.4698 0.4698 0.6361 0.6361 0.6398 0.6398 3.8009 3.8009 3.8014 3.8014 5.2112 5.2112 5.2138 5.2138 k = 0.1167 0.2021 0.3044 ( 24762 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0151 -29.0151 -29.0151 -29.0151 -12.6760 -12.6760 -12.6757 -12.6757 -12.4210 -12.4210 -12.4209 -12.4209 -12.3951 -12.3951 -12.3946 -12.3946 -8.9359 -8.9359 -8.9358 -8.9358 0.0974 0.0974 0.0976 0.0976 0.4789 0.4789 0.4830 0.4830 0.6287 0.6287 0.6323 0.6323 3.7517 3.7517 3.7521 3.7521 5.2380 5.2380 5.2403 5.2403 k = 0.1083 0.1876 0.3044 ( 24750 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0152 -29.0152 -29.0152 -29.0152 -12.6758 -12.6758 -12.6755 -12.6755 -12.4209 -12.4209 -12.4208 -12.4208 -12.3946 -12.3946 -12.3941 -12.3941 -8.9375 -8.9375 -8.9374 -8.9374 0.1222 0.1222 0.1223 0.1223 0.4914 0.4914 0.4953 0.4953 0.6218 0.6218 0.6252 0.6252 3.7039 3.7039 3.7042 3.7042 5.2661 5.2661 5.2681 5.2681 k = 0.1000 0.1732 0.3044 ( 24772 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0152 -29.0152 -29.0152 -29.0152 -12.6755 -12.6755 -12.6754 -12.6754 -12.4208 -12.4208 -12.4207 -12.4207 -12.3940 -12.3940 -12.3937 -12.3937 -8.9390 -8.9390 -8.9390 -8.9390 0.1467 0.1467 0.1469 0.1469 0.5029 0.5029 0.5066 0.5066 0.6154 0.6154 0.6187 0.6187 3.6577 3.6577 3.6580 3.6580 5.2951 5.2951 5.2969 5.2969 k = 0.0917 0.1588 0.3044 ( 24784 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0152 -29.0152 -29.0152 -29.0152 -12.6754 -12.6754 -12.6752 -12.6752 -12.4208 -12.4208 -12.4207 -12.4207 -12.3935 -12.3935 -12.3932 -12.3932 -8.9405 -8.9405 -8.9404 -8.9404 0.1707 0.1707 0.1709 0.1709 0.5134 0.5134 0.5168 0.5168 0.6098 0.6098 0.6129 0.6129 3.6135 3.6135 3.6137 3.6137 5.3246 5.3246 5.3262 5.3262 k = 0.0833 0.1443 0.3044 ( 24760 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0152 -29.0152 -29.0152 -29.0152 -12.6752 -12.6752 -12.6751 -12.6751 -12.4207 -12.4207 -12.4206 -12.4206 -12.3930 -12.3930 -12.3928 -12.3928 -8.9419 -8.9419 -8.9418 -8.9418 0.1939 0.1939 0.1941 0.1941 0.5228 0.5228 0.5259 0.5259 0.6051 0.6051 0.6079 0.6079 3.5715 3.5715 3.5717 3.5717 5.3540 5.3540 5.3553 5.3553 k = 0.0750 0.1299 0.3044 ( 24760 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0152 -29.0152 -29.0152 -29.0152 -12.6750 -12.6750 -12.6749 -12.6749 -12.4206 -12.4206 -12.4206 -12.4206 -12.3926 -12.3926 -12.3924 -12.3924 -8.9431 -8.9431 -8.9431 -8.9431 0.2159 0.2159 0.2161 0.2161 0.5310 0.5310 0.5338 0.5338 0.6013 0.6013 0.6038 0.6038 3.5321 3.5321 3.5322 3.5322 5.3827 5.3827 5.3839 5.3839 k = 0.0667 0.1155 0.3044 ( 24748 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0152 -29.0152 -29.0152 -29.0152 -12.6748 -12.6748 -12.6748 -12.6748 -12.4206 -12.4206 -12.4205 -12.4205 -12.3922 -12.3922 -12.3921 -12.3921 -8.9443 -8.9443 -8.9443 -8.9443 0.2365 0.2365 0.2366 0.2366 0.5381 0.5381 0.5403 0.5403 0.5987 0.5987 0.6008 0.6008 3.4955 3.4955 3.4956 3.4956 5.4102 5.4102 5.4111 5.4111 k = 0.0583 0.1010 0.3044 ( 24760 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0153 -29.0153 -29.0153 -29.0153 -12.6747 -12.6747 -12.6747 -12.6747 -12.4205 -12.4205 -12.4205 -12.4205 -12.3918 -12.3918 -12.3917 -12.3917 -8.9454 -8.9454 -8.9453 -8.9453 0.2552 0.2552 0.2553 0.2553 0.5438 0.5438 0.5456 0.5456 0.5971 0.5971 0.5988 0.5988 3.4622 3.4622 3.4623 3.4623 5.4358 5.4358 5.4365 5.4365 k = 0.0500 0.0866 0.3044 ( 24764 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0153 -29.0153 -29.0153 -29.0153 -12.6746 -12.6746 -12.6746 -12.6746 -12.4205 -12.4205 -12.4205 -12.4205 -12.3915 -12.3915 -12.3914 -12.3914 -8.9463 -8.9463 -8.9463 -8.9463 0.2719 0.2719 0.2719 0.2719 0.5484 0.5484 0.5497 0.5497 0.5966 0.5966 0.5978 0.5978 3.4325 3.4325 3.4325 3.4325 5.4589 5.4589 5.4595 5.4595 k = 0.0417 0.0722 0.3044 ( 24760 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0153 -29.0153 -29.0153 -29.0153 -12.6745 -12.6745 -12.6745 -12.6745 -12.4204 -12.4204 -12.4204 -12.4204 -12.3912 -12.3912 -12.3912 -12.3912 -8.9471 -8.9471 -8.9471 -8.9471 0.2862 0.2862 0.2863 0.2863 0.5518 0.5518 0.5527 0.5527 0.5969 0.5969 0.5976 0.5976 3.4066 3.4066 3.4066 3.4066 5.4791 5.4791 5.4794 5.4794 k = 0.0333 0.0577 0.3044 ( 24774 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0153 -29.0153 -29.0153 -29.0153 -12.6744 -12.6744 -12.6744 -12.6744 -12.4204 -12.4204 -12.4204 -12.4204 -12.3910 -12.3910 -12.3910 -12.3910 -8.9478 -8.9478 -8.9478 -8.9478 0.2981 0.2981 0.2982 0.2982 0.5544 0.5544 0.5548 0.5548 0.5977 0.5977 0.5981 0.5981 3.3850 3.3850 3.3850 3.3850 5.4958 5.4958 5.4960 5.4960 k = 0.0250 0.0433 0.3044 ( 24780 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0153 -29.0153 -29.0153 -29.0153 -12.6743 -12.6743 -12.6743 -12.6743 -12.4204 -12.4204 -12.4204 -12.4204 -12.3908 -12.3908 -12.3908 -12.3908 -8.9483 -8.9483 -8.9483 -8.9483 0.3075 0.3075 0.3075 0.3075 0.5561 0.5561 0.5563 0.5563 0.5987 0.5987 0.5989 0.5989 3.3678 3.3678 3.3679 3.3679 5.5088 5.5088 5.5089 5.5089 k = 0.0167 0.0289 0.3044 ( 24780 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0153 -29.0153 -29.0153 -29.0153 -12.6743 -12.6743 -12.6743 -12.6743 -12.4204 -12.4204 -12.4204 -12.4204 -12.3907 -12.3907 -12.3907 -12.3907 -8.9487 -8.9487 -8.9487 -8.9487 0.3142 0.3142 0.3142 0.3142 0.5573 0.5573 0.5573 0.5573 0.5996 0.5996 0.5997 0.5997 3.3554 3.3554 3.3554 3.3554 5.5180 5.5180 5.5180 5.5180 k = 0.0083 0.0144 0.3044 ( 24786 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0153 -29.0153 -29.0153 -29.0153 -12.6743 -12.6743 -12.6743 -12.6743 -12.4204 -12.4204 -12.4204 -12.4204 -12.3906 -12.3906 -12.3906 -12.3906 -8.9489 -8.9489 -8.9489 -8.9489 0.3182 0.3182 0.3182 0.3182 0.5579 0.5579 0.5579 0.5579 0.6002 0.6002 0.6002 0.6002 3.3479 3.3479 3.3479 3.3479 5.5235 5.5235 5.5235 5.5235 k = 0.0000 0.0000 0.3044 ( 24772 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0153 -29.0153 -29.0153 -29.0153 -12.6743 -12.6743 -12.6743 -12.6743 -12.4204 -12.4204 -12.4204 -12.4204 -12.3906 -12.3906 -12.3906 -12.3906 -8.9490 -8.9490 -8.9490 -8.9490 0.3195 0.3195 0.3195 0.3195 0.5581 0.5581 0.5581 0.5581 0.6004 0.6004 0.6004 0.6004 3.3454 3.3454 3.3454 3.3454 5.5253 5.5253 5.5253 5.5253 k = 0.5000 0.2887 0.3044 ( 24764 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0148 -29.0148 -29.0148 -29.0148 -12.6790 -12.6790 -12.6790 -12.6790 -12.4227 -12.4227 -12.4227 -12.4227 -12.4017 -12.4017 -12.4017 -12.4017 -8.9118 -8.9118 -8.9118 -8.9118 -0.2642 -0.2642 -0.2642 -0.2642 0.3608 0.3608 0.3608 0.3608 0.7388 0.7388 0.7388 0.7388 4.2832 4.2832 4.2832 4.2832 4.8403 4.8403 4.8403 4.8403 k = 0.5000 0.2887 0.2884 ( 24782 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0150 -29.0150 -29.0147 -29.0147 -12.6799 -12.6799 -12.6781 -12.6781 -12.4244 -12.4244 -12.4210 -12.4210 -12.4021 -12.4021 -12.4013 -12.4013 -8.9123 -8.9123 -8.9112 -8.9112 -0.2758 -0.2758 -0.2520 -0.2520 0.3581 0.3581 0.3635 0.3635 0.7286 0.7286 0.7477 0.7477 4.2652 4.2652 4.3019 4.3019 4.8237 4.8237 4.8594 4.8594 k = 0.5000 0.2887 0.2724 ( 24788 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0152 -29.0152 -29.0145 -29.0145 -12.6808 -12.6808 -12.6772 -12.6772 -12.4261 -12.4261 -12.4193 -12.4193 -12.4024 -12.4024 -12.4009 -12.4009 -8.9129 -8.9129 -8.9106 -8.9106 -0.2866 -0.2866 -0.2390 -0.2390 0.3554 0.3554 0.3663 0.3663 0.7173 0.7173 0.7551 0.7551 4.2489 4.2489 4.3200 4.3200 4.8111 4.8111 4.8793 4.8793 k = 0.5000 0.2887 0.2564 ( 24772 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0153 -29.0153 -29.0144 -29.0144 -12.6818 -12.6818 -12.6764 -12.6764 -12.4278 -12.4278 -12.4178 -12.4178 -12.4026 -12.4026 -12.4004 -12.4004 -8.9134 -8.9134 -8.9101 -8.9101 -0.2967 -0.2967 -0.2256 -0.2256 0.3527 0.3527 0.3689 0.3689 0.7051 0.7051 0.7610 0.7610 4.2350 4.2350 4.3360 4.3360 4.8045 4.8045 4.8991 4.8991 k = 0.5000 0.2887 0.2404 ( 24774 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0155 -29.0155 -29.0142 -29.0142 -12.6827 -12.6827 -12.6756 -12.6756 -12.4294 -12.4294 -12.4163 -12.4163 -12.4027 -12.4027 -12.3999 -12.3999 -8.9140 -8.9140 -8.9096 -8.9096 -0.3060 -0.3060 -0.2116 -0.2116 0.3501 0.3501 0.3716 0.3716 0.6920 0.6920 0.7654 0.7654 4.2241 4.2241 4.3481 4.3481 4.8054 4.8054 4.9175 4.9175 k = 0.5000 0.2887 0.2243 ( 24770 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0156 -29.0156 -29.0140 -29.0140 -12.6837 -12.6837 -12.6749 -12.6749 -12.4309 -12.4309 -12.4150 -12.4150 -12.4026 -12.4026 -12.3995 -12.3995 -8.9145 -8.9145 -8.9090 -8.9090 -0.3145 -0.3145 -0.1972 -0.1972 0.3475 0.3475 0.3741 0.3741 0.6784 0.6784 0.7681 0.7681 4.2165 4.2165 4.3553 4.3553 4.8153 4.8153 4.9338 4.9338 k = 0.5000 0.2887 0.2083 ( 24796 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0158 -29.0158 -29.0139 -29.0139 -12.6846 -12.6846 -12.6742 -12.6742 -12.4324 -12.4324 -12.4140 -12.4140 -12.4024 -12.4024 -12.3990 -12.3990 -8.9150 -8.9150 -8.9085 -8.9085 -0.3222 -0.3222 -0.1826 -0.1826 0.3451 0.3451 0.3766 0.3766 0.6645 0.6645 0.7693 0.7693 4.2123 4.2123 4.3569 4.3569 4.8347 4.8347 4.9473 4.9473 k = 0.5000 0.2887 0.1923 ( 24808 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0159 -29.0159 -29.0138 -29.0138 -12.6855 -12.6855 -12.6736 -12.6736 -12.4338 -12.4338 -12.4132 -12.4132 -12.4019 -12.4019 -12.3985 -12.3985 -8.9155 -8.9155 -8.9081 -8.9081 -0.3292 -0.3292 -0.1678 -0.1678 0.3427 0.3427 0.3789 0.3789 0.6505 0.6505 0.7690 0.7690 4.2116 4.2116 4.3534 4.3534 4.8631 4.8631 4.9574 4.9574 k = 0.5000 0.2887 0.1763 ( 24820 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0160 -29.0160 -29.0136 -29.0136 -12.6864 -12.6864 -12.6730 -12.6730 -12.4352 -12.4352 -12.4126 -12.4126 -12.4013 -12.4013 -12.3981 -12.3981 -8.9160 -8.9160 -8.9076 -8.9076 -0.3354 -0.3354 -0.1530 -0.1530 0.3405 0.3405 0.3811 0.3811 0.6366 0.6366 0.7673 0.7673 4.2142 4.2142 4.3457 4.3457 4.8993 4.8993 4.9639 4.9639 k = 0.5000 0.2887 0.1602 ( 24818 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0161 -29.0161 -29.0135 -29.0135 -12.6873 -12.6873 -12.6724 -12.6724 -12.4364 -12.4364 -12.4122 -12.4122 -12.4004 -12.4004 -12.3977 -12.3977 -8.9164 -8.9164 -8.9072 -8.9072 -0.3409 -0.3409 -0.1384 -0.1384 0.3384 0.3384 0.3832 0.3832 0.6231 0.6231 0.7645 0.7645 4.2198 4.2198 4.3352 4.3352 4.9414 4.9414 4.9670 4.9670 k = 0.5000 0.2887 0.1442 ( 24812 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0163 -29.0163 -29.0134 -29.0134 -12.6881 -12.6881 -12.6719 -12.6719 -12.4375 -12.4375 -12.4120 -12.4120 -12.3995 -12.3995 -12.3973 -12.3973 -8.9168 -8.9168 -8.9068 -8.9068 -0.3457 -0.3457 -0.1241 -0.1241 0.3365 0.3365 0.3851 0.3851 0.6101 0.6101 0.7606 0.7606 4.2283 4.2283 4.3231 4.3231 4.9641 4.9641 4.9907 4.9907 k = 0.5000 0.2887 0.1282 ( 24774 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0164 -29.0164 -29.0133 -29.0133 -12.6889 -12.6889 -12.6715 -12.6715 -12.4385 -12.4385 -12.4120 -12.4120 -12.3986 -12.3986 -12.3969 -12.3969 -8.9172 -8.9172 -8.9064 -8.9064 -0.3498 -0.3498 -0.1105 -0.1105 0.3347 0.3347 0.3869 0.3869 0.5979 0.5979 0.7561 0.7561 4.2391 4.2391 4.3103 4.3103 4.9603 4.9603 5.0409 5.0409 k = 0.5000 0.2887 0.1122 ( 24786 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0165 -29.0165 -29.0132 -29.0132 -12.6895 -12.6895 -12.6711 -12.6711 -12.4394 -12.4394 -12.4120 -12.4120 -12.3976 -12.3976 -12.3966 -12.3966 -8.9175 -8.9175 -8.9061 -8.9061 -0.3533 -0.3533 -0.0976 -0.0976 0.3331 0.3331 0.3885 0.3885 0.5866 0.5866 0.7510 0.7510 4.2516 4.2516 4.2976 4.2976 4.9532 4.9532 5.0937 5.0937 k = 0.5000 0.2887 0.0961 ( 24806 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0165 -29.0165 -29.0131 -29.0131 -12.6902 -12.6902 -12.6708 -12.6708 -12.4402 -12.4402 -12.4120 -12.4120 -12.3968 -12.3968 -12.3963 -12.3963 -8.9178 -8.9178 -8.9058 -8.9058 -0.3563 -0.3563 -0.0858 -0.0858 0.3317 0.3317 0.3899 0.3899 0.5764 0.5764 0.7458 0.7458 4.2651 4.2651 4.2857 4.2857 4.9439 4.9439 5.1473 5.1473 k = 0.5000 0.2887 0.0801 ( 24818 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0166 -29.0166 -29.0131 -29.0131 -12.6907 -12.6907 -12.6705 -12.6705 -12.4409 -12.4409 -12.4121 -12.4121 -12.3962 -12.3962 -12.3958 -12.3958 -8.9181 -8.9181 -8.9056 -8.9056 -0.3587 -0.3587 -0.0753 -0.0753 0.3305 0.3305 0.3911 0.3911 0.5676 0.5676 0.7407 0.7407 4.2750 4.2750 4.2790 4.2790 4.9333 4.9333 5.2002 5.2002 k = 0.5000 0.2887 0.0641 ( 24820 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0167 -29.0167 -29.0130 -29.0130 -12.6911 -12.6911 -12.6703 -12.6703 -12.4414 -12.4414 -12.4122 -12.4122 -12.3959 -12.3959 -12.3952 -12.3952 -8.9183 -8.9183 -8.9054 -8.9054 -0.3606 -0.3606 -0.0663 -0.0663 0.3295 0.3295 0.3921 0.3921 0.5601 0.5601 0.7360 0.7360 4.2659 4.2659 4.2922 4.2922 4.9226 4.9226 5.2507 5.2507 k = 0.5000 0.2887 0.0481 ( 24824 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0167 -29.0167 -29.0129 -29.0129 -12.6915 -12.6915 -12.6701 -12.6701 -12.4418 -12.4418 -12.4123 -12.4123 -12.3957 -12.3957 -12.3947 -12.3947 -8.9184 -8.9184 -8.9052 -8.9052 -0.3621 -0.3621 -0.0590 -0.0590 0.3288 0.3288 0.3928 0.3928 0.5542 0.5542 0.7321 0.7321 4.2586 4.2586 4.3039 4.3039 4.9126 4.9126 5.2967 5.2967 k = 0.5000 0.2887 0.0320 ( 24818 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0167 -29.0167 -29.0129 -29.0129 -12.6917 -12.6917 -12.6700 -12.6700 -12.4421 -12.4421 -12.4123 -12.4123 -12.3956 -12.3956 -12.3943 -12.3943 -8.9186 -8.9186 -8.9051 -8.9051 -0.3631 -0.3631 -0.0537 -0.0537 0.3282 0.3282 0.3934 0.3934 0.5499 0.5499 0.7291 0.7291 4.2532 4.2532 4.3131 4.3131 4.9046 4.9046 5.3349 5.3349 k = 0.5000 0.2887 0.0160 ( 24836 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0168 -29.0168 -29.0129 -29.0129 -12.6919 -12.6919 -12.6699 -12.6699 -12.4423 -12.4423 -12.4123 -12.4123 -12.3956 -12.3956 -12.3941 -12.3941 -8.9186 -8.9186 -8.9050 -8.9050 -0.3637 -0.3637 -0.0504 -0.0504 0.3279 0.3279 0.3937 0.3937 0.5473 0.5473 0.7272 0.7272 4.2500 4.2500 4.3190 4.3190 4.8994 4.8994 5.3610 5.3610 k = 0.5000 0.2887-0.0000 ( 24824 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0168 -29.0168 -29.0129 -29.0129 -12.6919 -12.6919 -12.6699 -12.6699 -12.4424 -12.4424 -12.4124 -12.4124 -12.3955 -12.3955 -12.3940 -12.3940 -8.9187 -8.9187 -8.9050 -8.9050 -0.3639 -0.3639 -0.0493 -0.0493 0.3277 0.3277 0.3938 0.3938 0.5464 0.5464 0.7266 0.7266 4.2489 4.2489 4.3210 4.3210 4.8976 4.8976 5.3705 5.3705 k = 0.3333 0.5774-0.0000 ( 24822 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0167 -29.0167 -29.0128 -29.0128 -12.6918 -12.6918 -12.6708 -12.6708 -12.4417 -12.4417 -12.4125 -12.4125 -12.3973 -12.3973 -12.3965 -12.3965 -8.9076 -8.9076 -8.9067 -8.9067 -0.2216 -0.2216 -0.0137 -0.0137 0.0206 0.0206 0.2025 0.2025 0.6646 0.6646 0.6665 0.6665 5.0209 5.0209 5.0326 5.0326 5.4068 5.4068 5.4125 5.4125 k = 0.3333 0.5774 0.0160 ( 24831 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0167 -29.0167 -29.0128 -29.0128 -12.6918 -12.6918 -12.6709 -12.6709 -12.4416 -12.4416 -12.4125 -12.4125 -12.3973 -12.3973 -12.3966 -12.3966 -8.9076 -8.9076 -8.9067 -8.9067 -0.2209 -0.2209 -0.0141 -0.0141 0.0202 0.0202 0.2017 0.2017 0.6653 0.6653 0.6672 0.6672 5.0187 5.0187 5.0300 5.0300 5.4079 5.4079 5.4132 5.4132 k = 0.3333 0.5774 0.0320 ( 24822 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0167 -29.0167 -29.0129 -29.0129 -12.6916 -12.6916 -12.6709 -12.6709 -12.4415 -12.4415 -12.4125 -12.4125 -12.3973 -12.3973 -12.3969 -12.3969 -8.9076 -8.9076 -8.9067 -8.9067 -0.2190 -0.2190 -0.0153 -0.0153 0.0188 0.0188 0.1994 0.1994 0.6676 0.6676 0.6693 0.6693 5.0120 5.0120 5.0225 5.0225 5.4110 5.4110 5.4154 5.4154 k = 0.3333 0.5774 0.0481 ( 24852 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0167 -29.0167 -29.0129 -29.0129 -12.6914 -12.6914 -12.6710 -12.6710 -12.4412 -12.4412 -12.4123 -12.4123 -12.3975 -12.3975 -12.3973 -12.3973 -8.9076 -8.9076 -8.9067 -8.9067 -0.2157 -0.2157 -0.0173 -0.0173 0.0166 0.0166 0.1955 0.1955 0.6712 0.6712 0.6727 0.6727 5.0014 5.0014 5.0106 5.0106 5.4159 5.4159 5.4188 5.4188 k = 0.3333 0.5774 0.0641 ( 24858 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0166 -29.0166 -29.0129 -29.0129 -12.6911 -12.6911 -12.6712 -12.6712 -12.4407 -12.4407 -12.4122 -12.4122 -12.3980 -12.3980 -12.3976 -12.3976 -8.9076 -8.9076 -8.9067 -8.9067 -0.2111 -0.2111 -0.0200 -0.0200 0.0136 0.0136 0.1901 0.1901 0.6761 0.6761 0.6773 0.6773 4.9873 4.9873 4.9948 4.9948 5.4220 5.4220 5.4231 5.4231 k = 0.3333 0.5774 0.0801 ( 24840 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0165 -29.0165 -29.0130 -29.0130 -12.6907 -12.6907 -12.6714 -12.6714 -12.4402 -12.4402 -12.4120 -12.4120 -12.3988 -12.3988 -12.3978 -12.3978 -8.9076 -8.9076 -8.9067 -8.9067 -0.2053 -0.2053 -0.0233 -0.0233 0.0100 0.0100 0.1832 0.1832 0.6822 0.6822 0.6830 0.6830 4.9703 4.9703 4.9761 4.9761 5.4280 5.4280 5.4289 5.4289 k = 0.3333 0.5774 0.0961 ( 24846 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0165 -29.0165 -29.0131 -29.0131 -12.6901 -12.6901 -12.6717 -12.6717 -12.4395 -12.4395 -12.4117 -12.4117 -12.3997 -12.3997 -12.3981 -12.3981 -8.9076 -8.9076 -8.9067 -8.9067 -0.1982 -0.1982 -0.0271 -0.0271 0.0058 0.0058 0.1749 0.1749 0.6892 0.6892 0.6895 0.6895 4.9513 4.9513 4.9552 4.9552 5.4333 5.4333 5.4362 5.4362 k = 0.3333 0.5774 0.1122 ( 24822 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0164 -29.0164 -29.0131 -29.0131 -12.6896 -12.6896 -12.6720 -12.6720 -12.4387 -12.4387 -12.4114 -12.4114 -12.4008 -12.4008 -12.3984 -12.3984 -8.9076 -8.9076 -8.9067 -8.9067 -0.1899 -0.1899 -0.0313 -0.0313 0.0013 0.0013 0.1653 0.1653 0.6968 0.6968 0.6969 0.6969 4.9307 4.9307 4.9330 4.9330 5.4388 5.4388 5.4436 5.4436 k = 0.3333 0.5774 0.1282 ( 24816 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0163 -29.0163 -29.0132 -29.0132 -12.6889 -12.6889 -12.6723 -12.6723 -12.4378 -12.4378 -12.4111 -12.4111 -12.4021 -12.4021 -12.3987 -12.3987 -8.9076 -8.9076 -8.9067 -8.9067 -0.1805 -0.1805 -0.0357 -0.0357 -0.0035 -0.0035 0.1545 0.1545 0.7045 0.7045 0.7051 0.7051 4.9094 4.9094 4.9100 4.9100 5.4441 5.4441 5.4508 5.4508 k = 0.3333 0.5774 0.1442 ( 24816 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0162 -29.0162 -29.0133 -29.0133 -12.6882 -12.6882 -12.6727 -12.6727 -12.4368 -12.4368 -12.4107 -12.4107 -12.4035 -12.4035 -12.3991 -12.3991 -8.9076 -8.9076 -8.9067 -8.9067 -0.1700 -0.1700 -0.0402 -0.0402 -0.0084 -0.0084 0.1425 0.1425 0.7125 0.7125 0.7136 0.7136 4.8869 4.8869 4.8879 4.8879 5.4492 5.4492 5.4577 5.4577 k = 0.3333 0.5774 0.1602 ( 24792 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0161 -29.0161 -29.0135 -29.0135 -12.6874 -12.6874 -12.6732 -12.6732 -12.4356 -12.4356 -12.4103 -12.4103 -12.4049 -12.4049 -12.3995 -12.3995 -8.9076 -8.9076 -8.9067 -8.9067 -0.1585 -0.1585 -0.0446 -0.0446 -0.0133 -0.0133 0.1295 0.1295 0.7205 0.7205 0.7221 0.7221 4.8644 4.8644 4.8668 4.8668 5.4541 5.4541 5.4641 5.4641 k = 0.3333 0.5774 0.1763 ( 24756 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0160 -29.0160 -29.0136 -29.0136 -12.6866 -12.6866 -12.6737 -12.6737 -12.4344 -12.4344 -12.4099 -12.4099 -12.4065 -12.4065 -12.3999 -12.3999 -8.9076 -8.9076 -8.9067 -8.9067 -0.1461 -0.1461 -0.0490 -0.0490 -0.0180 -0.0180 0.1155 0.1155 0.7284 0.7284 0.7304 0.7304 4.8428 4.8428 4.8465 4.8465 5.4585 5.4585 5.4699 5.4699 k = 0.3333 0.5774 0.1923 ( 24762 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0158 -29.0158 -29.0137 -29.0137 -12.6858 -12.6858 -12.6742 -12.6742 -12.4330 -12.4330 -12.4095 -12.4095 -12.4082 -12.4082 -12.4003 -12.4003 -8.9076 -8.9076 -8.9067 -8.9067 -0.1328 -0.1328 -0.0530 -0.0530 -0.0224 -0.0224 0.1007 0.1007 0.7359 0.7359 0.7384 0.7384 4.8228 4.8228 4.8275 4.8275 5.4625 5.4625 5.4751 5.4751 k = 0.3333 0.5774 0.2083 ( 24783 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0157 -29.0157 -29.0138 -29.0138 -12.6849 -12.6849 -12.6748 -12.6748 -12.4316 -12.4316 -12.4100 -12.4100 -12.4090 -12.4090 -12.4008 -12.4008 -8.9076 -8.9076 -8.9067 -8.9067 -0.1187 -0.1187 -0.0568 -0.0568 -0.0264 -0.0264 0.0853 0.0853 0.7428 0.7428 0.7457 0.7457 4.8046 4.8046 4.8102 4.8102 5.4661 5.4661 5.4796 5.4797 k = 0.3333 0.5774 0.2243 ( 24807 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0156 -29.0156 -29.0140 -29.0140 -12.6841 -12.6841 -12.6754 -12.6754 -12.4301 -12.4301 -12.4118 -12.4118 -12.4086 -12.4086 -12.4012 -12.4012 -8.9076 -8.9076 -8.9067 -8.9067 -0.1040 -0.1040 -0.0601 -0.0601 -0.0299 -0.0299 0.0694 0.0694 0.7489 0.7489 0.7522 0.7522 4.7886 4.7886 4.7950 4.7950 5.4691 5.4691 5.4835 5.4835 k = 0.3333 0.5774 0.2404 ( 24807 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0154 -29.0154 -29.0141 -29.0141 -12.6832 -12.6832 -12.6761 -12.6761 -12.4285 -12.4285 -12.4137 -12.4137 -12.4082 -12.4082 -12.4017 -12.4017 -8.9076 -8.9076 -8.9067 -8.9067 -0.0888 -0.0888 -0.0629 -0.0629 -0.0329 -0.0329 0.0531 0.0531 0.7542 0.7542 0.7577 0.7577 4.7751 4.7751 4.7822 4.7822 5.4716 5.4716 5.4867 5.4867 k = 0.3333 0.5774 0.2564 ( 24798 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0152 -29.0152 -29.0143 -29.0143 -12.6823 -12.6823 -12.6767 -12.6767 -12.4268 -12.4268 -12.4155 -12.4155 -12.4078 -12.4078 -12.4021 -12.4021 -8.9076 -8.9076 -8.9067 -8.9067 -0.0735 -0.0735 -0.0651 -0.0651 -0.0351 -0.0351 0.0367 0.0367 0.7584 0.7584 0.7622 0.7622 4.7644 4.7644 4.7720 4.7720 5.4736 5.4736 5.4893 5.4893 k = 0.3333 0.5774 0.2724 ( 24798 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0151 -29.0151 -29.0145 -29.0145 -12.6815 -12.6815 -12.6774 -12.6774 -12.4251 -12.4251 -12.4174 -12.4174 -12.4074 -12.4074 -12.4024 -12.4024 -8.9076 -8.9076 -8.9067 -8.9067 -0.0668 -0.0668 -0.0587 -0.0587 -0.0363 -0.0363 0.0207 0.0207 0.7615 0.7615 0.7654 0.7654 4.7566 4.7566 4.7645 4.7645 5.4750 5.4750 5.4910 5.4910 k = 0.3333 0.5774 0.2884 ( 24798 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0149 -29.0149 -29.0146 -29.0146 -12.6809 -12.6809 -12.6780 -12.6780 -12.4233 -12.4233 -12.4192 -12.4192 -12.4072 -12.4072 -12.4026 -12.4026 -8.9076 -8.9076 -8.9067 -8.9067 -0.0677 -0.0677 -0.0472 -0.0472 -0.0351 -0.0351 0.0065 0.0065 0.7634 0.7634 0.7674 0.7674 4.7518 4.7518 4.7600 4.7600 5.4759 5.4759 5.4921 5.4921 k = 0.3333 0.5774 0.3044 ( 24798 PWs) bands (ev): -45.8091 -45.8091 -45.8091 -45.8091 -29.0148 -29.0148 -29.0148 -29.0148 -12.6806 -12.6806 -12.6783 -12.6783 -12.4221 -12.4221 -12.4205 -12.4205 -12.4071 -12.4071 -12.4027 -12.4027 -8.9076 -8.9076 -8.9067 -8.9067 -0.0681 -0.0681 -0.0437 -0.0437 -0.0318 -0.0318 -0.0006 -0.0006 0.7640 0.7640 0.7681 0.7681 4.7502 4.7502 4.7585 4.7585 5.4762 5.4762 5.4925 5.4925 Writing output data file KLiS.save init_run : 0.44s CPU 0.57s WALL ( 1 calls) electrons : 305.51s CPU 308.27s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.03s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 305.51s CPU 308.27s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.09s CPU 0.14s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.15s WALL ( 256 calls) cegterg : 273.12s CPU 275.05s WALL ( 414 calls) Called by sum_band: Called by *egterg: h_psi : 196.06s CPU 198.10s WALL ( 7048 calls) s_psi : 7.54s CPU 7.41s WALL ( 7048 calls) g_psi : 0.43s CPU 0.48s WALL ( 6378 calls) cdiaghg : 62.51s CPU 62.64s WALL ( 6634 calls) cegterg:over : 12.28s CPU 12.23s WALL ( 6378 calls) cegterg:upda : 11.56s CPU 11.65s WALL ( 6378 calls) cegterg:last : 5.14s CPU 5.19s WALL ( 972 calls) cdiaghg:chol : 2.73s CPU 2.79s WALL ( 6634 calls) cdiaghg:inve : 0.99s CPU 1.12s WALL ( 6634 calls) cdiaghg:para : 3.43s CPU 3.43s WALL ( 13268 calls) Called by h_psi: h_psi:vloc : 179.23s CPU 181.19s WALL ( 7048 calls) h_psi:vnl : 16.40s CPU 16.48s WALL ( 7048 calls) add_vuspsi : 8.02s CPU 8.09s WALL ( 7048 calls) General routines calbec : 8.35s CPU 8.37s WALL ( 7048 calls) fft : 0.00s CPU 0.01s WALL ( 15 calls) fftw : 171.09s CPU 173.20s WALL ( 565616 calls) davcio : 0.28s CPU 0.34s WALL ( 512 calls) Parallel routines fft_scatter : 82.13s CPU 83.23s WALL ( 565631 calls) PWSCF : 5m52.54s CPU 6m13.90s WALL This run was terminated on: 5:50:39 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=