Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:56: 4 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./SN.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 91 49 14 2639 1055 170 Max 92 50 15 2642 1080 175 Sum 3305 1789 529 95051 38459 6177 bravais-lattice index = 14 lattice parameter (alat) = 11.3591 a.u. unit-cell volume = 977.5208 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 22.00 number of Kohn-Sham states= 30 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 321.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.359143 celldm(2)= 1.000000 celldm(3)= 0.666944 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.666944 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.499376 ) 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 N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) N 5.00 14.00670 N( 1.00) 16 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 =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 311 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032154 k( 2) = ( 0.0000000 0.0185185 -0.0000000), wk = 0.0032154 k( 3) = ( 0.0000000 0.0370370 -0.0000000), wk = 0.0032154 k( 4) = ( 0.0000000 0.0555556 -0.0000000), wk = 0.0032154 k( 5) = ( 0.0000000 0.0740741 -0.0000000), wk = 0.0032154 k( 6) = ( 0.0000000 0.0925926 -0.0000000), wk = 0.0032154 k( 7) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0032154 k( 8) = ( 0.0000000 0.1296296 -0.0000000), wk = 0.0032154 k( 9) = ( 0.0000000 0.1481482 -0.0000000), wk = 0.0032154 k( 10) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0032154 k( 11) = ( 0.0000000 0.1851852 -0.0000000), wk = 0.0032154 k( 12) = ( 0.0000000 0.2037037 -0.0000000), wk = 0.0032154 k( 13) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0032154 k( 14) = ( 0.0000000 0.2407407 -0.0000000), wk = 0.0032154 k( 15) = ( 0.0000000 0.2592593 -0.0000000), wk = 0.0032154 k( 16) = ( 0.0000000 0.2777778 -0.0000000), wk = 0.0032154 k( 17) = ( 0.0000000 0.2962963 -0.0000000), wk = 0.0032154 k( 18) = ( 0.0000000 0.3148148 -0.0000000), wk = 0.0032154 k( 19) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0032154 k( 20) = ( 0.0000000 0.3518519 -0.0000000), wk = 0.0032154 k( 21) = ( 0.0000000 0.3703704 -0.0000000), wk = 0.0032154 k( 22) = ( 0.0000000 0.3888889 -0.0000000), wk = 0.0032154 k( 23) = ( 0.0000000 0.4074074 -0.0000000), wk = 0.0032154 k( 24) = ( 0.0000000 0.4259259 -0.0000000), wk = 0.0032154 k( 25) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0032154 k( 26) = ( 0.0000000 0.4629630 -0.0000000), wk = 0.0032154 k( 27) = ( 0.0000000 0.4814815 -0.0000000), wk = 0.0032154 k( 28) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0032154 k( 29) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0032154 k( 30) = ( 0.0185185 0.5000000 -0.0000000), wk = 0.0032154 k( 31) = ( 0.0370370 0.5000000 -0.0000000), wk = 0.0032154 k( 32) = ( 0.0555556 0.5000000 -0.0000000), wk = 0.0032154 k( 33) = ( 0.0740741 0.5000000 -0.0000000), wk = 0.0032154 k( 34) = ( 0.0925926 0.5000000 -0.0000000), wk = 0.0032154 k( 35) = ( 0.1111111 0.5000000 -0.0000000), wk = 0.0032154 k( 36) = ( 0.1296296 0.5000000 -0.0000000), wk = 0.0032154 k( 37) = ( 0.1481482 0.5000000 -0.0000000), wk = 0.0032154 k( 38) = ( 0.1666667 0.5000000 -0.0000000), wk = 0.0032154 k( 39) = ( 0.1851852 0.5000000 -0.0000000), wk = 0.0032154 k( 40) = ( 0.2037037 0.5000000 -0.0000000), wk = 0.0032154 k( 41) = ( 0.2222222 0.5000000 -0.0000000), wk = 0.0032154 k( 42) = ( 0.2407407 0.5000000 -0.0000000), wk = 0.0032154 k( 43) = ( 0.2592593 0.5000000 -0.0000000), wk = 0.0032154 k( 44) = ( 0.2777778 0.5000000 -0.0000000), wk = 0.0032154 k( 45) = ( 0.2962963 0.5000000 -0.0000000), wk = 0.0032154 k( 46) = ( 0.3148148 0.5000000 -0.0000000), wk = 0.0032154 k( 47) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0032154 k( 48) = ( 0.3518519 0.5000000 -0.0000000), wk = 0.0032154 k( 49) = ( 0.3703704 0.5000000 -0.0000000), wk = 0.0032154 k( 50) = ( 0.3888889 0.5000000 -0.0000000), wk = 0.0032154 k( 51) = ( 0.4074074 0.5000000 -0.0000000), wk = 0.0032154 k( 52) = ( 0.4259259 0.5000000 -0.0000000), wk = 0.0032154 k( 53) = ( 0.4444444 0.5000000 -0.0000000), wk = 0.0032154 k( 54) = ( 0.4629630 0.5000000 -0.0000000), wk = 0.0032154 k( 55) = ( 0.4814815 0.5000000 -0.0000000), wk = 0.0032154 k( 56) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0032154 k( 57) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0032154 k( 58) = ( 0.4864865 0.4864865 -0.0000000), wk = 0.0032154 k( 59) = ( 0.4729730 0.4729730 -0.0000000), wk = 0.0032154 k( 60) = ( 0.4594595 0.4594595 -0.0000000), wk = 0.0032154 k( 61) = ( 0.4459459 0.4459459 -0.0000000), wk = 0.0032154 k( 62) = ( 0.4324324 0.4324324 -0.0000000), wk = 0.0032154 k( 63) = ( 0.4189189 0.4189189 -0.0000000), wk = 0.0032154 k( 64) = ( 0.4054054 0.4054054 -0.0000000), wk = 0.0032154 k( 65) = ( 0.3918919 0.3918919 -0.0000000), wk = 0.0032154 k( 66) = ( 0.3783784 0.3783784 -0.0000000), wk = 0.0032154 k( 67) = ( 0.3648649 0.3648649 -0.0000000), wk = 0.0032154 k( 68) = ( 0.3513514 0.3513513 -0.0000000), wk = 0.0032154 k( 69) = ( 0.3378378 0.3378378 -0.0000000), wk = 0.0032154 k( 70) = ( 0.3243243 0.3243243 -0.0000000), wk = 0.0032154 k( 71) = ( 0.3108108 0.3108108 -0.0000000), wk = 0.0032154 k( 72) = ( 0.2972973 0.2972973 -0.0000000), wk = 0.0032154 k( 73) = ( 0.2837838 0.2837838 -0.0000000), wk = 0.0032154 k( 74) = ( 0.2702703 0.2702703 -0.0000000), wk = 0.0032154 k( 75) = ( 0.2567568 0.2567568 -0.0000000), wk = 0.0032154 k( 76) = ( 0.2432432 0.2432432 -0.0000000), wk = 0.0032154 k( 77) = ( 0.2297297 0.2297297 -0.0000000), wk = 0.0032154 k( 78) = ( 0.2162162 0.2162162 -0.0000000), wk = 0.0032154 k( 79) = ( 0.2027027 0.2027027 -0.0000000), wk = 0.0032154 k( 80) = ( 0.1891892 0.1891892 -0.0000000), wk = 0.0032154 k( 81) = ( 0.1756757 0.1756757 -0.0000000), wk = 0.0032154 k( 82) = ( 0.1621622 0.1621622 -0.0000000), wk = 0.0032154 k( 83) = ( 0.1486486 0.1486486 -0.0000000), wk = 0.0032154 k( 84) = ( 0.1351351 0.1351351 -0.0000000), wk = 0.0032154 k( 85) = ( 0.1216216 0.1216216 -0.0000000), wk = 0.0032154 k( 86) = ( 0.1081081 0.1081081 -0.0000000), wk = 0.0032154 k( 87) = ( 0.0945946 0.0945946 -0.0000000), wk = 0.0032154 k( 88) = ( 0.0810811 0.0810811 -0.0000000), wk = 0.0032154 k( 89) = ( 0.0675676 0.0675676 -0.0000000), wk = 0.0032154 k( 90) = ( 0.0540540 0.0540540 -0.0000000), wk = 0.0032154 k( 91) = ( 0.0405405 0.0405405 -0.0000000), wk = 0.0032154 k( 92) = ( 0.0270270 0.0270270 -0.0000000), wk = 0.0032154 k( 93) = ( 0.0135135 0.0135135 -0.0000000), wk = 0.0032154 k( 94) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032154 k( 95) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032154 k( 96) = ( 0.0000000 0.0000000 0.0187422), wk = 0.0032154 k( 97) = ( 0.0000000 0.0000000 0.0374844), wk = 0.0032154 k( 98) = ( 0.0000000 0.0000000 0.0562266), wk = 0.0032154 k( 99) = ( 0.0000000 0.0000000 0.0749688), wk = 0.0032154 k( 100) = ( 0.0000000 0.0000000 0.0937110), wk = 0.0032154 k( 101) = ( 0.0000000 0.0000000 0.1124532), wk = 0.0032154 k( 102) = ( 0.0000000 0.0000000 0.1311954), wk = 0.0032154 k( 103) = ( 0.0000000 0.0000000 0.1499376), wk = 0.0032154 k( 104) = ( 0.0000000 0.0000000 0.1686798), wk = 0.0032154 k( 105) = ( 0.0000000 0.0000000 0.1874221), wk = 0.0032154 k( 106) = ( 0.0000000 0.0000000 0.2061643), wk = 0.0032154 k( 107) = ( 0.0000000 0.0000000 0.2249065), wk = 0.0032154 k( 108) = ( 0.0000000 0.0000000 0.2436487), wk = 0.0032154 k( 109) = ( 0.0000000 0.0000000 0.2623909), wk = 0.0032154 k( 110) = ( 0.0000000 0.0000000 0.2811331), wk = 0.0032154 k( 111) = ( 0.0000000 0.0000000 0.2998753), wk = 0.0032154 k( 112) = ( 0.0000000 0.0000000 0.3186175), wk = 0.0032154 k( 113) = ( 0.0000000 0.0000000 0.3373597), wk = 0.0032154 k( 114) = ( 0.0000000 0.0000000 0.3561019), wk = 0.0032154 k( 115) = ( 0.0000000 0.0000000 0.3748441), wk = 0.0032154 k( 116) = ( 0.0000000 0.0000000 0.3935863), wk = 0.0032154 k( 117) = ( 0.0000000 0.0000000 0.4123285), wk = 0.0032154 k( 118) = ( 0.0000000 0.0000000 0.4310707), wk = 0.0032154 k( 119) = ( 0.0000000 0.0000000 0.4498129), wk = 0.0032154 k( 120) = ( 0.0000000 0.0000000 0.4685551), wk = 0.0032154 k( 121) = ( 0.0000000 0.0000000 0.4872973), wk = 0.0032154 k( 122) = ( 0.0000000 0.0000000 0.5060395), wk = 0.0032154 k( 123) = ( 0.0000000 0.0000000 0.5247817), wk = 0.0032154 k( 124) = ( 0.0000000 0.0000000 0.5435239), wk = 0.0032154 k( 125) = ( 0.0000000 0.0000000 0.5622662), wk = 0.0032154 k( 126) = ( 0.0000000 0.0000000 0.5810084), wk = 0.0032154 k( 127) = ( 0.0000000 0.0000000 0.5997506), wk = 0.0032154 k( 128) = ( 0.0000000 0.0000000 0.6184928), wk = 0.0032154 k( 129) = ( 0.0000000 0.0000000 0.6372350), wk = 0.0032154 k( 130) = ( 0.0000000 0.0000000 0.6559772), wk = 0.0032154 k( 131) = ( 0.0000000 0.0000000 0.6747194), wk = 0.0032154 k( 132) = ( 0.0000000 0.0000000 0.6934616), wk = 0.0032154 k( 133) = ( 0.0000000 0.0000000 0.7122038), wk = 0.0032154 k( 134) = ( 0.0000000 0.0000000 0.7309460), wk = 0.0032154 k( 135) = ( 0.0000000 0.0000000 0.7496882), wk = 0.0032154 k( 136) = ( 0.0000000 0.0000000 0.7496882), wk = 0.0032154 k( 137) = ( 0.0000000 0.0185185 0.7496882), wk = 0.0032154 k( 138) = ( 0.0000000 0.0370370 0.7496882), wk = 0.0032154 k( 139) = ( 0.0000000 0.0555556 0.7496882), wk = 0.0032154 k( 140) = ( 0.0000000 0.0740741 0.7496882), wk = 0.0032154 k( 141) = ( 0.0000000 0.0925926 0.7496882), wk = 0.0032154 k( 142) = ( 0.0000000 0.1111111 0.7496882), wk = 0.0032154 k( 143) = ( 0.0000000 0.1296296 0.7496882), wk = 0.0032154 k( 144) = ( 0.0000000 0.1481482 0.7496882), wk = 0.0032154 k( 145) = ( 0.0000000 0.1666667 0.7496882), wk = 0.0032154 k( 146) = ( 0.0000000 0.1851852 0.7496882), wk = 0.0032154 k( 147) = ( 0.0000000 0.2037037 0.7496882), wk = 0.0032154 k( 148) = ( 0.0000000 0.2222222 0.7496882), wk = 0.0032154 k( 149) = ( 0.0000000 0.2407407 0.7496882), wk = 0.0032154 k( 150) = ( 0.0000000 0.2592593 0.7496882), wk = 0.0032154 k( 151) = ( 0.0000000 0.2777778 0.7496882), wk = 0.0032154 k( 152) = ( 0.0000000 0.2962963 0.7496882), wk = 0.0032154 k( 153) = ( 0.0000000 0.3148148 0.7496882), wk = 0.0032154 k( 154) = ( 0.0000000 0.3333333 0.7496882), wk = 0.0032154 k( 155) = ( 0.0000000 0.3518519 0.7496882), wk = 0.0032154 k( 156) = ( 0.0000000 0.3703704 0.7496882), wk = 0.0032154 k( 157) = ( 0.0000000 0.3888889 0.7496882), wk = 0.0032154 k( 158) = ( 0.0000000 0.4074074 0.7496882), wk = 0.0032154 k( 159) = ( 0.0000000 0.4259259 0.7496882), wk = 0.0032154 k( 160) = ( 0.0000000 0.4444444 0.7496882), wk = 0.0032154 k( 161) = ( 0.0000000 0.4629630 0.7496882), wk = 0.0032154 k( 162) = ( 0.0000000 0.4814815 0.7496882), wk = 0.0032154 k( 163) = ( 0.0000000 0.5000000 0.7496882), wk = 0.0032154 k( 164) = ( 0.0000000 0.5000000 0.7496882), wk = 0.0032154 k( 165) = ( 0.0185185 0.5000000 0.7496882), wk = 0.0032154 k( 166) = ( 0.0370370 0.5000000 0.7496882), wk = 0.0032154 k( 167) = ( 0.0555556 0.5000000 0.7496882), wk = 0.0032154 k( 168) = ( 0.0740741 0.5000000 0.7496882), wk = 0.0032154 k( 169) = ( 0.0925926 0.5000000 0.7496882), wk = 0.0032154 k( 170) = ( 0.1111111 0.5000000 0.7496882), wk = 0.0032154 k( 171) = ( 0.1296296 0.5000000 0.7496882), wk = 0.0032154 k( 172) = ( 0.1481482 0.5000000 0.7496882), wk = 0.0032154 k( 173) = ( 0.1666667 0.5000000 0.7496882), wk = 0.0032154 k( 174) = ( 0.1851852 0.5000000 0.7496882), wk = 0.0032154 k( 175) = ( 0.2037037 0.5000000 0.7496882), wk = 0.0032154 k( 176) = ( 0.2222222 0.5000000 0.7496882), wk = 0.0032154 k( 177) = ( 0.2407407 0.5000000 0.7496882), wk = 0.0032154 k( 178) = ( 0.2592593 0.5000000 0.7496882), wk = 0.0032154 k( 179) = ( 0.2777778 0.5000000 0.7496882), wk = 0.0032154 k( 180) = ( 0.2962963 0.5000000 0.7496882), wk = 0.0032154 k( 181) = ( 0.3148148 0.5000000 0.7496882), wk = 0.0032154 k( 182) = ( 0.3333333 0.5000000 0.7496882), wk = 0.0032154 k( 183) = ( 0.3518519 0.5000000 0.7496882), wk = 0.0032154 k( 184) = ( 0.3703704 0.5000000 0.7496882), wk = 0.0032154 k( 185) = ( 0.3888889 0.5000000 0.7496882), wk = 0.0032154 k( 186) = ( 0.4074074 0.5000000 0.7496882), wk = 0.0032154 k( 187) = ( 0.4259259 0.5000000 0.7496882), wk = 0.0032154 k( 188) = ( 0.4444444 0.5000000 0.7496882), wk = 0.0032154 k( 189) = ( 0.4629630 0.5000000 0.7496882), wk = 0.0032154 k( 190) = ( 0.4814815 0.5000000 0.7496882), wk = 0.0032154 k( 191) = ( 0.5000000 0.5000000 0.7496882), wk = 0.0032154 k( 192) = ( 0.5000000 0.5000000 0.7496882), wk = 0.0032154 k( 193) = ( 0.4864865 0.4864865 0.7496882), wk = 0.0032154 k( 194) = ( 0.4729730 0.4729730 0.7496882), wk = 0.0032154 k( 195) = ( 0.4594595 0.4594595 0.7496882), wk = 0.0032154 k( 196) = ( 0.4459459 0.4459459 0.7496882), wk = 0.0032154 k( 197) = ( 0.4324324 0.4324324 0.7496882), wk = 0.0032154 k( 198) = ( 0.4189189 0.4189189 0.7496882), wk = 0.0032154 k( 199) = ( 0.4054054 0.4054054 0.7496882), wk = 0.0032154 k( 200) = ( 0.3918919 0.3918919 0.7496882), wk = 0.0032154 k( 201) = ( 0.3783784 0.3783784 0.7496882), wk = 0.0032154 k( 202) = ( 0.3648649 0.3648649 0.7496882), wk = 0.0032154 k( 203) = ( 0.3513514 0.3513513 0.7496882), wk = 0.0032154 k( 204) = ( 0.3378378 0.3378378 0.7496882), wk = 0.0032154 k( 205) = ( 0.3243243 0.3243243 0.7496882), wk = 0.0032154 k( 206) = ( 0.3108108 0.3108108 0.7496882), wk = 0.0032154 k( 207) = ( 0.2972973 0.2972973 0.7496882), wk = 0.0032154 k( 208) = ( 0.2837838 0.2837838 0.7496882), wk = 0.0032154 k( 209) = ( 0.2702703 0.2702703 0.7496882), wk = 0.0032154 k( 210) = ( 0.2567568 0.2567568 0.7496882), wk = 0.0032154 k( 211) = ( 0.2432432 0.2432432 0.7496882), wk = 0.0032154 k( 212) = ( 0.2297297 0.2297297 0.7496882), wk = 0.0032154 k( 213) = ( 0.2162162 0.2162162 0.7496882), wk = 0.0032154 k( 214) = ( 0.2027027 0.2027027 0.7496882), wk = 0.0032154 k( 215) = ( 0.1891892 0.1891892 0.7496882), wk = 0.0032154 k( 216) = ( 0.1756757 0.1756757 0.7496882), wk = 0.0032154 k( 217) = ( 0.1621622 0.1621622 0.7496882), wk = 0.0032154 k( 218) = ( 0.1486486 0.1486486 0.7496882), wk = 0.0032154 k( 219) = ( 0.1351351 0.1351351 0.7496882), wk = 0.0032154 k( 220) = ( 0.1216216 0.1216216 0.7496882), wk = 0.0032154 k( 221) = ( 0.1081081 0.1081081 0.7496882), wk = 0.0032154 k( 222) = ( 0.0945946 0.0945946 0.7496882), wk = 0.0032154 k( 223) = ( 0.0810811 0.0810811 0.7496882), wk = 0.0032154 k( 224) = ( 0.0675676 0.0675676 0.7496882), wk = 0.0032154 k( 225) = ( 0.0540540 0.0540540 0.7496882), wk = 0.0032154 k( 226) = ( 0.0405405 0.0405405 0.7496882), wk = 0.0032154 k( 227) = ( 0.0270270 0.0270270 0.7496882), wk = 0.0032154 k( 228) = ( 0.0135135 0.0135135 0.7496882), wk = 0.0032154 k( 229) = ( 0.0000000 0.0000000 0.7496882), wk = 0.0032154 k( 230) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0032154 k( 231) = ( 0.0000000 0.5000000 0.0187422), wk = 0.0032154 k( 232) = ( 0.0000000 0.5000000 0.0374844), wk = 0.0032154 k( 233) = ( 0.0000000 0.5000000 0.0562266), wk = 0.0032154 k( 234) = ( 0.0000000 0.5000000 0.0749688), wk = 0.0032154 k( 235) = ( 0.0000000 0.5000000 0.0937110), wk = 0.0032154 k( 236) = ( 0.0000000 0.5000000 0.1124532), wk = 0.0032154 k( 237) = ( 0.0000000 0.5000000 0.1311954), wk = 0.0032154 k( 238) = ( 0.0000000 0.5000000 0.1499376), wk = 0.0032154 k( 239) = ( 0.0000000 0.5000000 0.1686798), wk = 0.0032154 k( 240) = ( 0.0000000 0.5000000 0.1874221), wk = 0.0032154 k( 241) = ( 0.0000000 0.5000000 0.2061643), wk = 0.0032154 k( 242) = ( 0.0000000 0.5000000 0.2249065), wk = 0.0032154 k( 243) = ( 0.0000000 0.5000000 0.2436487), wk = 0.0032154 k( 244) = ( 0.0000000 0.5000000 0.2623909), wk = 0.0032154 k( 245) = ( 0.0000000 0.5000000 0.2811331), wk = 0.0032154 k( 246) = ( 0.0000000 0.5000000 0.2998753), wk = 0.0032154 k( 247) = ( 0.0000000 0.5000000 0.3186175), wk = 0.0032154 k( 248) = ( 0.0000000 0.5000000 0.3373597), wk = 0.0032154 k( 249) = ( 0.0000000 0.5000000 0.3561019), wk = 0.0032154 k( 250) = ( 0.0000000 0.5000000 0.3748441), wk = 0.0032154 k( 251) = ( 0.0000000 0.5000000 0.3935863), wk = 0.0032154 k( 252) = ( 0.0000000 0.5000000 0.4123285), wk = 0.0032154 k( 253) = ( 0.0000000 0.5000000 0.4310707), wk = 0.0032154 k( 254) = ( 0.0000000 0.5000000 0.4498129), wk = 0.0032154 k( 255) = ( 0.0000000 0.5000000 0.4685551), wk = 0.0032154 k( 256) = ( 0.0000000 0.5000000 0.4872973), wk = 0.0032154 k( 257) = ( 0.0000000 0.5000000 0.5060395), wk = 0.0032154 k( 258) = ( 0.0000000 0.5000000 0.5247817), wk = 0.0032154 k( 259) = ( 0.0000000 0.5000000 0.5435239), wk = 0.0032154 k( 260) = ( 0.0000000 0.5000000 0.5622662), wk = 0.0032154 k( 261) = ( 0.0000000 0.5000000 0.5810084), wk = 0.0032154 k( 262) = ( 0.0000000 0.5000000 0.5997506), wk = 0.0032154 k( 263) = ( 0.0000000 0.5000000 0.6184928), wk = 0.0032154 k( 264) = ( 0.0000000 0.5000000 0.6372350), wk = 0.0032154 k( 265) = ( 0.0000000 0.5000000 0.6559772), wk = 0.0032154 k( 266) = ( 0.0000000 0.5000000 0.6747194), wk = 0.0032154 k( 267) = ( 0.0000000 0.5000000 0.6934616), wk = 0.0032154 k( 268) = ( 0.0000000 0.5000000 0.7122038), wk = 0.0032154 k( 269) = ( 0.0000000 0.5000000 0.7309460), wk = 0.0032154 k( 270) = ( 0.0000000 0.5000000 0.7496882), wk = 0.0032154 k( 271) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0032154 k( 272) = ( 0.5000000 0.5000000 0.0187422), wk = 0.0032154 k( 273) = ( 0.5000000 0.5000000 0.0374844), wk = 0.0032154 k( 274) = ( 0.5000000 0.5000000 0.0562266), wk = 0.0032154 k( 275) = ( 0.5000000 0.5000000 0.0749688), wk = 0.0032154 k( 276) = ( 0.5000000 0.5000000 0.0937110), wk = 0.0032154 k( 277) = ( 0.5000000 0.5000000 0.1124532), wk = 0.0032154 k( 278) = ( 0.5000000 0.5000000 0.1311954), wk = 0.0032154 k( 279) = ( 0.5000000 0.5000000 0.1499376), wk = 0.0032154 k( 280) = ( 0.5000000 0.5000000 0.1686798), wk = 0.0032154 k( 281) = ( 0.5000000 0.5000000 0.1874221), wk = 0.0032154 k( 282) = ( 0.5000000 0.5000000 0.2061643), wk = 0.0032154 k( 283) = ( 0.5000000 0.5000000 0.2249065), wk = 0.0032154 k( 284) = ( 0.5000000 0.5000000 0.2436487), wk = 0.0032154 k( 285) = ( 0.5000000 0.5000000 0.2623909), wk = 0.0032154 k( 286) = ( 0.5000000 0.5000000 0.2811331), wk = 0.0032154 k( 287) = ( 0.5000000 0.5000000 0.2998753), wk = 0.0032154 k( 288) = ( 0.5000000 0.5000000 0.3186175), wk = 0.0032154 k( 289) = ( 0.5000000 0.5000000 0.3373597), wk = 0.0032154 k( 290) = ( 0.5000000 0.5000000 0.3561019), wk = 0.0032154 k( 291) = ( 0.5000000 0.5000000 0.3748441), wk = 0.0032154 k( 292) = ( 0.5000000 0.5000000 0.3935863), wk = 0.0032154 k( 293) = ( 0.5000000 0.5000000 0.4123285), wk = 0.0032154 k( 294) = ( 0.5000000 0.5000000 0.4310707), wk = 0.0032154 k( 295) = ( 0.5000000 0.5000000 0.4498129), wk = 0.0032154 k( 296) = ( 0.5000000 0.5000000 0.4685551), wk = 0.0032154 k( 297) = ( 0.5000000 0.5000000 0.4872973), wk = 0.0032154 k( 298) = ( 0.5000000 0.5000000 0.5060395), wk = 0.0032154 k( 299) = ( 0.5000000 0.5000000 0.5247817), wk = 0.0032154 k( 300) = ( 0.5000000 0.5000000 0.5435239), wk = 0.0032154 k( 301) = ( 0.5000000 0.5000000 0.5622662), wk = 0.0032154 k( 302) = ( 0.5000000 0.5000000 0.5810084), wk = 0.0032154 k( 303) = ( 0.5000000 0.5000000 0.5997506), wk = 0.0032154 k( 304) = ( 0.5000000 0.5000000 0.6184928), wk = 0.0032154 k( 305) = ( 0.5000000 0.5000000 0.6372350), wk = 0.0032154 k( 306) = ( 0.5000000 0.5000000 0.6559772), wk = 0.0032154 k( 307) = ( 0.5000000 0.5000000 0.6747194), wk = 0.0032154 k( 308) = ( 0.5000000 0.5000000 0.6934616), wk = 0.0032154 k( 309) = ( 0.5000000 0.5000000 0.7122038), wk = 0.0032154 k( 310) = ( 0.5000000 0.5000000 0.7309460), wk = 0.0032154 k( 311) = ( 0.5000000 0.5000000 0.7496882), wk = 0.0032154 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032154 k( 2) = ( 0.0000000 0.0185185 0.0000000), wk = 0.0032154 k( 3) = ( 0.0000000 0.0370370 0.0000000), wk = 0.0032154 k( 4) = ( 0.0000000 0.0555556 0.0000000), wk = 0.0032154 k( 5) = ( 0.0000000 0.0740741 0.0000000), wk = 0.0032154 k( 6) = ( 0.0000000 0.0925926 0.0000000), wk = 0.0032154 k( 7) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0032154 k( 8) = ( 0.0000000 0.1296296 0.0000000), wk = 0.0032154 k( 9) = ( 0.0000000 0.1481482 0.0000000), wk = 0.0032154 k( 10) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0032154 k( 11) = ( 0.0000000 0.1851852 0.0000000), wk = 0.0032154 k( 12) = ( 0.0000000 0.2037037 0.0000000), wk = 0.0032154 k( 13) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0032154 k( 14) = ( 0.0000000 0.2407407 0.0000000), wk = 0.0032154 k( 15) = ( 0.0000000 0.2592593 0.0000000), wk = 0.0032154 k( 16) = ( 0.0000000 0.2777778 0.0000000), wk = 0.0032154 k( 17) = ( 0.0000000 0.2962963 0.0000000), wk = 0.0032154 k( 18) = ( 0.0000000 0.3148148 0.0000000), wk = 0.0032154 k( 19) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0032154 k( 20) = ( 0.0000000 0.3518519 0.0000000), wk = 0.0032154 k( 21) = ( 0.0000000 0.3703704 0.0000000), wk = 0.0032154 k( 22) = ( 0.0000000 0.3888889 0.0000000), wk = 0.0032154 k( 23) = ( 0.0000000 0.4074074 0.0000000), wk = 0.0032154 k( 24) = ( 0.0000000 0.4259259 0.0000000), wk = 0.0032154 k( 25) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0032154 k( 26) = ( 0.0000000 0.4629630 0.0000000), wk = 0.0032154 k( 27) = ( 0.0000000 0.4814815 0.0000000), wk = 0.0032154 k( 28) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0032154 k( 29) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0032154 k( 30) = ( 0.0185185 0.5000000 0.0000000), wk = 0.0032154 k( 31) = ( 0.0370370 0.5000000 -0.0000000), wk = 0.0032154 k( 32) = ( 0.0555556 0.5000000 0.0000000), wk = 0.0032154 k( 33) = ( 0.0740741 0.5000000 0.0000000), wk = 0.0032154 k( 34) = ( 0.0925926 0.5000000 0.0000000), wk = 0.0032154 k( 35) = ( 0.1111111 0.5000000 0.0000000), wk = 0.0032154 k( 36) = ( 0.1296296 0.5000000 0.0000000), wk = 0.0032154 k( 37) = ( 0.1481482 0.5000000 0.0000000), wk = 0.0032154 k( 38) = ( 0.1666667 0.5000000 0.0000000), wk = 0.0032154 k( 39) = ( 0.1851852 0.5000000 0.0000000), wk = 0.0032154 k( 40) = ( 0.2037037 0.5000000 0.0000000), wk = 0.0032154 k( 41) = ( 0.2222222 0.5000000 -0.0000000), wk = 0.0032154 k( 42) = ( 0.2407407 0.5000000 0.0000000), wk = 0.0032154 k( 43) = ( 0.2592593 0.5000000 0.0000000), wk = 0.0032154 k( 44) = ( 0.2777778 0.5000000 -0.0000000), wk = 0.0032154 k( 45) = ( 0.2962963 0.5000000 -0.0000000), wk = 0.0032154 k( 46) = ( 0.3148148 0.5000000 0.0000000), wk = 0.0032154 k( 47) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0032154 k( 48) = ( 0.3518519 0.5000000 0.0000000), wk = 0.0032154 k( 49) = ( 0.3703704 0.5000000 0.0000000), wk = 0.0032154 k( 50) = ( 0.3888889 0.5000000 0.0000000), wk = 0.0032154 k( 51) = ( 0.4074074 0.5000000 0.0000000), wk = 0.0032154 k( 52) = ( 0.4259259 0.5000000 0.0000000), wk = 0.0032154 k( 53) = ( 0.4444444 0.5000000 -0.0000000), wk = 0.0032154 k( 54) = ( 0.4629630 0.5000000 -0.0000000), wk = 0.0032154 k( 55) = ( 0.4814815 0.5000000 0.0000000), wk = 0.0032154 k( 56) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0032154 k( 57) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0032154 k( 58) = ( 0.4864865 0.4864865 -0.0000000), wk = 0.0032154 k( 59) = ( 0.4729730 0.4729730 0.0000000), wk = 0.0032154 k( 60) = ( 0.4594595 0.4594595 0.0000000), wk = 0.0032154 k( 61) = ( 0.4459459 0.4459459 0.0000000), wk = 0.0032154 k( 62) = ( 0.4324324 0.4324324 0.0000000), wk = 0.0032154 k( 63) = ( 0.4189189 0.4189189 -0.0000000), wk = 0.0032154 k( 64) = ( 0.4054054 0.4054054 0.0000000), wk = 0.0032154 k( 65) = ( 0.3918919 0.3918919 0.0000000), wk = 0.0032154 k( 66) = ( 0.3783784 0.3783784 0.0000000), wk = 0.0032154 k( 67) = ( 0.3648649 0.3648649 0.0000000), wk = 0.0032154 k( 68) = ( 0.3513514 0.3513514 -0.0000000), wk = 0.0032154 k( 69) = ( 0.3378378 0.3378378 0.0000000), wk = 0.0032154 k( 70) = ( 0.3243243 0.3243243 -0.0000000), wk = 0.0032154 k( 71) = ( 0.3108108 0.3108108 -0.0000000), wk = 0.0032154 k( 72) = ( 0.2972973 0.2972973 0.0000000), wk = 0.0032154 k( 73) = ( 0.2837838 0.2837838 0.0000000), wk = 0.0032154 k( 74) = ( 0.2702703 0.2702703 0.0000000), wk = 0.0032154 k( 75) = ( 0.2567568 0.2567568 0.0000000), wk = 0.0032154 k( 76) = ( 0.2432432 0.2432432 0.0000000), wk = 0.0032154 k( 77) = ( 0.2297297 0.2297297 0.0000000), wk = 0.0032154 k( 78) = ( 0.2162162 0.2162162 0.0000000), wk = 0.0032154 k( 79) = ( 0.2027027 0.2027027 -0.0000000), wk = 0.0032154 k( 80) = ( 0.1891892 0.1891892 0.0000000), wk = 0.0032154 k( 81) = ( 0.1756757 0.1756757 0.0000000), wk = 0.0032154 k( 82) = ( 0.1621622 0.1621622 -0.0000000), wk = 0.0032154 k( 83) = ( 0.1486486 0.1486486 0.0000000), wk = 0.0032154 k( 84) = ( 0.1351351 0.1351351 0.0000000), wk = 0.0032154 k( 85) = ( 0.1216216 0.1216216 0.0000000), wk = 0.0032154 k( 86) = ( 0.1081081 0.1081081 0.0000000), wk = 0.0032154 k( 87) = ( 0.0945946 0.0945946 -0.0000000), wk = 0.0032154 k( 88) = ( 0.0810811 0.0810811 -0.0000000), wk = 0.0032154 k( 89) = ( 0.0675676 0.0675676 0.0000000), wk = 0.0032154 k( 90) = ( 0.0540540 0.0540540 0.0000000), wk = 0.0032154 k( 91) = ( 0.0405405 0.0405405 -0.0000000), wk = 0.0032154 k( 92) = ( 0.0270270 0.0270270 -0.0000000), wk = 0.0032154 k( 93) = ( 0.0135135 0.0135135 0.0000000), wk = 0.0032154 k( 94) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032154 k( 95) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032154 k( 96) = ( 0.0000000 0.0000000 0.0125000), wk = 0.0032154 k( 97) = ( 0.0000000 0.0000000 0.0250000), wk = 0.0032154 k( 98) = ( 0.0000000 0.0000000 0.0375000), wk = 0.0032154 k( 99) = ( 0.0000000 0.0000000 0.0500000), wk = 0.0032154 k( 100) = ( 0.0000000 0.0000000 0.0625000), wk = 0.0032154 k( 101) = ( 0.0000000 0.0000000 0.0750000), wk = 0.0032154 k( 102) = ( 0.0000000 0.0000000 0.0875000), wk = 0.0032154 k( 103) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0032154 k( 104) = ( 0.0000000 0.0000000 0.1125000), wk = 0.0032154 k( 105) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0032154 k( 106) = ( 0.0000000 0.0000000 0.1375000), wk = 0.0032154 k( 107) = ( 0.0000000 0.0000000 0.1500000), wk = 0.0032154 k( 108) = ( 0.0000000 0.0000000 0.1625000), wk = 0.0032154 k( 109) = ( 0.0000000 0.0000000 0.1750000), wk = 0.0032154 k( 110) = ( 0.0000000 0.0000000 0.1875000), wk = 0.0032154 k( 111) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0032154 k( 112) = ( 0.0000000 0.0000000 0.2125000), wk = 0.0032154 k( 113) = ( 0.0000000 0.0000000 0.2250000), wk = 0.0032154 k( 114) = ( 0.0000000 0.0000000 0.2375000), wk = 0.0032154 k( 115) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0032154 k( 116) = ( 0.0000000 0.0000000 0.2625000), wk = 0.0032154 k( 117) = ( 0.0000000 0.0000000 0.2750000), wk = 0.0032154 k( 118) = ( 0.0000000 0.0000000 0.2875000), wk = 0.0032154 k( 119) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0032154 k( 120) = ( 0.0000000 0.0000000 0.3125000), wk = 0.0032154 k( 121) = ( 0.0000000 0.0000000 0.3250000), wk = 0.0032154 k( 122) = ( 0.0000000 0.0000000 0.3375000), wk = 0.0032154 k( 123) = ( 0.0000000 0.0000000 0.3500000), wk = 0.0032154 k( 124) = ( 0.0000000 0.0000000 0.3625000), wk = 0.0032154 k( 125) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0032154 k( 126) = ( 0.0000000 0.0000000 0.3875000), wk = 0.0032154 k( 127) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0032154 k( 128) = ( 0.0000000 0.0000000 0.4125000), wk = 0.0032154 k( 129) = ( 0.0000000 0.0000000 0.4250000), wk = 0.0032154 k( 130) = ( 0.0000000 0.0000000 0.4375000), wk = 0.0032154 k( 131) = ( 0.0000000 0.0000000 0.4500000), wk = 0.0032154 k( 132) = ( 0.0000000 0.0000000 0.4625000), wk = 0.0032154 k( 133) = ( 0.0000000 0.0000000 0.4750000), wk = 0.0032154 k( 134) = ( 0.0000000 0.0000000 0.4875000), wk = 0.0032154 k( 135) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0032154 k( 136) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0032154 k( 137) = ( 0.0000000 0.0185185 0.5000000), wk = 0.0032154 k( 138) = ( 0.0000000 0.0370370 0.5000000), wk = 0.0032154 k( 139) = ( 0.0000000 0.0555556 0.5000000), wk = 0.0032154 k( 140) = ( 0.0000000 0.0740741 0.5000000), wk = 0.0032154 k( 141) = ( 0.0000000 0.0925926 0.5000000), wk = 0.0032154 k( 142) = ( 0.0000000 0.1111111 0.5000000), wk = 0.0032154 k( 143) = ( 0.0000000 0.1296296 0.5000000), wk = 0.0032154 k( 144) = ( 0.0000000 0.1481482 0.5000000), wk = 0.0032154 k( 145) = ( 0.0000000 0.1666667 0.5000000), wk = 0.0032154 k( 146) = ( 0.0000000 0.1851852 0.5000000), wk = 0.0032154 k( 147) = ( 0.0000000 0.2037037 0.5000000), wk = 0.0032154 k( 148) = ( 0.0000000 0.2222222 0.5000000), wk = 0.0032154 k( 149) = ( 0.0000000 0.2407407 0.5000000), wk = 0.0032154 k( 150) = ( 0.0000000 0.2592593 0.5000000), wk = 0.0032154 k( 151) = ( 0.0000000 0.2777778 0.5000000), wk = 0.0032154 k( 152) = ( 0.0000000 0.2962963 0.5000000), wk = 0.0032154 k( 153) = ( 0.0000000 0.3148148 0.5000000), wk = 0.0032154 k( 154) = ( 0.0000000 0.3333333 0.5000000), wk = 0.0032154 k( 155) = ( 0.0000000 0.3518519 0.5000000), wk = 0.0032154 k( 156) = ( 0.0000000 0.3703704 0.5000000), wk = 0.0032154 k( 157) = ( 0.0000000 0.3888889 0.5000000), wk = 0.0032154 k( 158) = ( 0.0000000 0.4074074 0.5000000), wk = 0.0032154 k( 159) = ( 0.0000000 0.4259259 0.5000000), wk = 0.0032154 k( 160) = ( 0.0000000 0.4444444 0.5000000), wk = 0.0032154 k( 161) = ( 0.0000000 0.4629630 0.5000000), wk = 0.0032154 k( 162) = ( 0.0000000 0.4814815 0.5000000), wk = 0.0032154 k( 163) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0032154 k( 164) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0032154 k( 165) = ( 0.0185185 0.5000000 0.5000000), wk = 0.0032154 k( 166) = ( 0.0370370 0.5000000 0.5000000), wk = 0.0032154 k( 167) = ( 0.0555556 0.5000000 0.5000000), wk = 0.0032154 k( 168) = ( 0.0740741 0.5000000 0.5000000), wk = 0.0032154 k( 169) = ( 0.0925926 0.5000000 0.5000000), wk = 0.0032154 k( 170) = ( 0.1111111 0.5000000 0.5000000), wk = 0.0032154 k( 171) = ( 0.1296296 0.5000000 0.5000000), wk = 0.0032154 k( 172) = ( 0.1481482 0.5000000 0.5000000), wk = 0.0032154 k( 173) = ( 0.1666667 0.5000000 0.5000000), wk = 0.0032154 k( 174) = ( 0.1851852 0.5000000 0.5000000), wk = 0.0032154 k( 175) = ( 0.2037037 0.5000000 0.5000000), wk = 0.0032154 k( 176) = ( 0.2222222 0.5000000 0.5000000), wk = 0.0032154 k( 177) = ( 0.2407407 0.5000000 0.5000000), wk = 0.0032154 k( 178) = ( 0.2592593 0.5000000 0.5000000), wk = 0.0032154 k( 179) = ( 0.2777778 0.5000000 0.5000000), wk = 0.0032154 k( 180) = ( 0.2962963 0.5000000 0.5000000), wk = 0.0032154 k( 181) = ( 0.3148148 0.5000000 0.5000000), wk = 0.0032154 k( 182) = ( 0.3333333 0.5000000 0.5000000), wk = 0.0032154 k( 183) = ( 0.3518519 0.5000000 0.5000000), wk = 0.0032154 k( 184) = ( 0.3703704 0.5000000 0.5000000), wk = 0.0032154 k( 185) = ( 0.3888889 0.5000000 0.5000000), wk = 0.0032154 k( 186) = ( 0.4074074 0.5000000 0.5000000), wk = 0.0032154 k( 187) = ( 0.4259259 0.5000000 0.5000000), wk = 0.0032154 k( 188) = ( 0.4444444 0.5000000 0.5000000), wk = 0.0032154 k( 189) = ( 0.4629630 0.5000000 0.5000000), wk = 0.0032154 k( 190) = ( 0.4814815 0.5000000 0.5000000), wk = 0.0032154 k( 191) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032154 k( 192) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032154 k( 193) = ( 0.4864865 0.4864865 0.5000000), wk = 0.0032154 k( 194) = ( 0.4729730 0.4729730 0.5000000), wk = 0.0032154 k( 195) = ( 0.4594595 0.4594595 0.5000000), wk = 0.0032154 k( 196) = ( 0.4459459 0.4459459 0.5000000), wk = 0.0032154 k( 197) = ( 0.4324324 0.4324324 0.5000000), wk = 0.0032154 k( 198) = ( 0.4189189 0.4189189 0.5000000), wk = 0.0032154 k( 199) = ( 0.4054054 0.4054054 0.5000000), wk = 0.0032154 k( 200) = ( 0.3918919 0.3918919 0.5000000), wk = 0.0032154 k( 201) = ( 0.3783784 0.3783784 0.5000000), wk = 0.0032154 k( 202) = ( 0.3648649 0.3648649 0.5000000), wk = 0.0032154 k( 203) = ( 0.3513514 0.3513514 0.5000000), wk = 0.0032154 k( 204) = ( 0.3378378 0.3378378 0.5000000), wk = 0.0032154 k( 205) = ( 0.3243243 0.3243243 0.5000000), wk = 0.0032154 k( 206) = ( 0.3108108 0.3108108 0.5000000), wk = 0.0032154 k( 207) = ( 0.2972973 0.2972973 0.5000000), wk = 0.0032154 k( 208) = ( 0.2837838 0.2837838 0.5000000), wk = 0.0032154 k( 209) = ( 0.2702703 0.2702703 0.5000000), wk = 0.0032154 k( 210) = ( 0.2567568 0.2567568 0.5000000), wk = 0.0032154 k( 211) = ( 0.2432432 0.2432432 0.5000000), wk = 0.0032154 k( 212) = ( 0.2297297 0.2297297 0.5000000), wk = 0.0032154 k( 213) = ( 0.2162162 0.2162162 0.5000000), wk = 0.0032154 k( 214) = ( 0.2027027 0.2027027 0.5000000), wk = 0.0032154 k( 215) = ( 0.1891892 0.1891892 0.5000000), wk = 0.0032154 k( 216) = ( 0.1756757 0.1756757 0.5000000), wk = 0.0032154 k( 217) = ( 0.1621622 0.1621622 0.5000000), wk = 0.0032154 k( 218) = ( 0.1486486 0.1486486 0.5000000), wk = 0.0032154 k( 219) = ( 0.1351351 0.1351351 0.5000000), wk = 0.0032154 k( 220) = ( 0.1216216 0.1216216 0.5000000), wk = 0.0032154 k( 221) = ( 0.1081081 0.1081081 0.5000000), wk = 0.0032154 k( 222) = ( 0.0945946 0.0945946 0.5000000), wk = 0.0032154 k( 223) = ( 0.0810811 0.0810811 0.5000000), wk = 0.0032154 k( 224) = ( 0.0675676 0.0675676 0.5000000), wk = 0.0032154 k( 225) = ( 0.0540540 0.0540540 0.5000000), wk = 0.0032154 k( 226) = ( 0.0405405 0.0405405 0.5000000), wk = 0.0032154 k( 227) = ( 0.0270270 0.0270270 0.5000000), wk = 0.0032154 k( 228) = ( 0.0135135 0.0135135 0.5000000), wk = 0.0032154 k( 229) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0032154 k( 230) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0032154 k( 231) = ( 0.0000000 0.5000000 0.0125000), wk = 0.0032154 k( 232) = ( 0.0000000 0.5000000 0.0250000), wk = 0.0032154 k( 233) = ( 0.0000000 0.5000000 0.0375000), wk = 0.0032154 k( 234) = ( 0.0000000 0.5000000 0.0500000), wk = 0.0032154 k( 235) = ( 0.0000000 0.5000000 0.0625000), wk = 0.0032154 k( 236) = ( 0.0000000 0.5000000 0.0750000), wk = 0.0032154 k( 237) = ( 0.0000000 0.5000000 0.0875000), wk = 0.0032154 k( 238) = ( 0.0000000 0.5000000 0.1000000), wk = 0.0032154 k( 239) = ( 0.0000000 0.5000000 0.1125000), wk = 0.0032154 k( 240) = ( 0.0000000 0.5000000 0.1250000), wk = 0.0032154 k( 241) = ( 0.0000000 0.5000000 0.1375000), wk = 0.0032154 k( 242) = ( 0.0000000 0.5000000 0.1500000), wk = 0.0032154 k( 243) = ( 0.0000000 0.5000000 0.1625000), wk = 0.0032154 k( 244) = ( 0.0000000 0.5000000 0.1750000), wk = 0.0032154 k( 245) = ( 0.0000000 0.5000000 0.1875000), wk = 0.0032154 k( 246) = ( 0.0000000 0.5000000 0.2000000), wk = 0.0032154 k( 247) = ( 0.0000000 0.5000000 0.2125000), wk = 0.0032154 k( 248) = ( 0.0000000 0.5000000 0.2250000), wk = 0.0032154 k( 249) = ( 0.0000000 0.5000000 0.2375000), wk = 0.0032154 k( 250) = ( 0.0000000 0.5000000 0.2500000), wk = 0.0032154 k( 251) = ( 0.0000000 0.5000000 0.2625000), wk = 0.0032154 k( 252) = ( 0.0000000 0.5000000 0.2750000), wk = 0.0032154 k( 253) = ( 0.0000000 0.5000000 0.2875000), wk = 0.0032154 k( 254) = ( 0.0000000 0.5000000 0.3000000), wk = 0.0032154 k( 255) = ( 0.0000000 0.5000000 0.3125000), wk = 0.0032154 k( 256) = ( 0.0000000 0.5000000 0.3250000), wk = 0.0032154 k( 257) = ( 0.0000000 0.5000000 0.3375000), wk = 0.0032154 k( 258) = ( 0.0000000 0.5000000 0.3500000), wk = 0.0032154 k( 259) = ( 0.0000000 0.5000000 0.3625000), wk = 0.0032154 k( 260) = ( 0.0000000 0.5000000 0.3750000), wk = 0.0032154 k( 261) = ( 0.0000000 0.5000000 0.3875000), wk = 0.0032154 k( 262) = ( 0.0000000 0.5000000 0.4000000), wk = 0.0032154 k( 263) = ( 0.0000000 0.5000000 0.4125000), wk = 0.0032154 k( 264) = ( 0.0000000 0.5000000 0.4250000), wk = 0.0032154 k( 265) = ( 0.0000000 0.5000000 0.4375000), wk = 0.0032154 k( 266) = ( 0.0000000 0.5000000 0.4500000), wk = 0.0032154 k( 267) = ( 0.0000000 0.5000000 0.4625000), wk = 0.0032154 k( 268) = ( 0.0000000 0.5000000 0.4750000), wk = 0.0032154 k( 269) = ( 0.0000000 0.5000000 0.4875000), wk = 0.0032154 k( 270) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0032154 k( 271) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0032154 k( 272) = ( 0.5000000 0.5000000 0.0125000), wk = 0.0032154 k( 273) = ( 0.5000000 0.5000000 0.0250000), wk = 0.0032154 k( 274) = ( 0.5000000 0.5000000 0.0375000), wk = 0.0032154 k( 275) = ( 0.5000000 0.5000000 0.0500000), wk = 0.0032154 k( 276) = ( 0.5000000 0.5000000 0.0625000), wk = 0.0032154 k( 277) = ( 0.5000000 0.5000000 0.0750000), wk = 0.0032154 k( 278) = ( 0.5000000 0.5000000 0.0875000), wk = 0.0032154 k( 279) = ( 0.5000000 0.5000000 0.1000000), wk = 0.0032154 k( 280) = ( 0.5000000 0.5000000 0.1125000), wk = 0.0032154 k( 281) = ( 0.5000000 0.5000000 0.1250000), wk = 0.0032154 k( 282) = ( 0.5000000 0.5000000 0.1375000), wk = 0.0032154 k( 283) = ( 0.5000000 0.5000000 0.1500000), wk = 0.0032154 k( 284) = ( 0.5000000 0.5000000 0.1625000), wk = 0.0032154 k( 285) = ( 0.5000000 0.5000000 0.1750000), wk = 0.0032154 k( 286) = ( 0.5000000 0.5000000 0.1875000), wk = 0.0032154 k( 287) = ( 0.5000000 0.5000000 0.2000000), wk = 0.0032154 k( 288) = ( 0.5000000 0.5000000 0.2125000), wk = 0.0032154 k( 289) = ( 0.5000000 0.5000000 0.2250000), wk = 0.0032154 k( 290) = ( 0.5000000 0.5000000 0.2375000), wk = 0.0032154 k( 291) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0032154 k( 292) = ( 0.5000000 0.5000000 0.2625000), wk = 0.0032154 k( 293) = ( 0.5000000 0.5000000 0.2750000), wk = 0.0032154 k( 294) = ( 0.5000000 0.5000000 0.2875000), wk = 0.0032154 k( 295) = ( 0.5000000 0.5000000 0.3000000), wk = 0.0032154 k( 296) = ( 0.5000000 0.5000000 0.3125000), wk = 0.0032154 k( 297) = ( 0.5000000 0.5000000 0.3250000), wk = 0.0032154 k( 298) = ( 0.5000000 0.5000000 0.3375000), wk = 0.0032154 k( 299) = ( 0.5000000 0.5000000 0.3500000), wk = 0.0032154 k( 300) = ( 0.5000000 0.5000000 0.3625000), wk = 0.0032154 k( 301) = ( 0.5000000 0.5000000 0.3750000), wk = 0.0032154 k( 302) = ( 0.5000000 0.5000000 0.3875000), wk = 0.0032154 k( 303) = ( 0.5000000 0.5000000 0.4000000), wk = 0.0032154 k( 304) = ( 0.5000000 0.5000000 0.4125000), wk = 0.0032154 k( 305) = ( 0.5000000 0.5000000 0.4250000), wk = 0.0032154 k( 306) = ( 0.5000000 0.5000000 0.4375000), wk = 0.0032154 k( 307) = ( 0.5000000 0.5000000 0.4500000), wk = 0.0032154 k( 308) = ( 0.5000000 0.5000000 0.4625000), wk = 0.0032154 k( 309) = ( 0.5000000 0.5000000 0.4750000), wk = 0.0032154 k( 310) = ( 0.5000000 0.5000000 0.4875000), wk = 0.0032154 k( 311) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032154 Dense grid: 95051 G-vectors FFT dimensions: ( 72, 72, 45) Smooth grid: 38459 G-vectors FFT dimensions: ( 48, 48, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 280, 30) NL pseudopotentials 0.21 Mb ( 140, 96) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2642) G-vector shells 0.01 Mb ( 1182) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.51 Mb ( 280, 120) Each subspace H/S matrix 0.01 Mb ( 30, 30) Each matrix 0.09 Mb ( 96, 2, 30) Check: negative/imaginary core charge= -0.000003 0.000000 The potential is recalculated from file : ./SN.save/charge-density.dat Starting wfc are 32 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.6 secs Computing kpt #: 2 total cpu time spent up to now is 1.9 secs Computing kpt #: 3 total cpu time spent up to now is 2.0 secs Computing kpt #: 4 total cpu time spent up to now is 2.2 secs Computing kpt #: 5 total cpu time spent up to now is 2.4 secs Computing kpt #: 6 total cpu time spent up to now is 2.5 secs Computing kpt #: 7 total cpu time spent up to now is 2.7 secs Computing kpt #: 8 total cpu time spent up to now is 2.8 secs Computing kpt #: 9 total cpu time spent up to now is 3.0 secs Computing kpt #: 10 total cpu time spent up to now is 3.1 secs Computing kpt #: 11 total cpu time spent up to now is 3.3 secs Computing kpt #: 12 total cpu time spent up to now is 3.4 secs Computing kpt #: 13 total cpu time spent up to now is 3.6 secs Computing kpt #: 14 total cpu time spent up to now is 3.7 secs Computing kpt #: 15 total cpu time spent up to now is 3.9 secs Computing kpt #: 16 total cpu time spent up to now is 4.0 secs Computing kpt #: 17 total cpu time spent up to now is 4.2 secs Computing kpt #: 18 total cpu time spent up to now is 4.3 secs Computing kpt #: 19 total cpu time spent up to now is 4.5 secs Computing kpt #: 20 total cpu time spent up to now is 4.6 secs Computing kpt #: 21 total cpu time spent up to now is 4.8 secs Computing kpt #: 22 total cpu time spent up to now is 4.9 secs Computing kpt #: 23 total cpu time spent up to now is 5.1 secs Computing kpt #: 24 total cpu time spent up to now is 5.2 secs Computing kpt #: 25 total cpu time spent up to now is 5.4 secs Computing kpt #: 26 total cpu time spent up to now is 5.5 secs Computing kpt #: 27 total cpu time spent up to now is 5.7 secs Computing kpt #: 28 total cpu time spent up to now is 5.8 secs Computing kpt #: 29 total cpu time spent up to now is 6.0 secs Computing kpt #: 30 total cpu time spent up to now is 6.1 secs Computing kpt #: 31 total cpu time spent up to now is 6.3 secs Computing kpt #: 32 total cpu time spent up to now is 6.5 secs Computing kpt #: 33 total cpu time spent up to now is 6.7 secs Computing kpt #: 34 total cpu time spent up to now is 6.9 secs Computing kpt #: 35 total cpu time spent up to now is 7.0 secs Computing kpt #: 36 total cpu time spent up to now is 7.2 secs Computing kpt #: 37 total cpu time spent up to now is 7.3 secs Computing kpt #: 38 total cpu time spent up to now is 7.5 secs Computing kpt #: 39 total cpu time spent up to now is 7.7 secs Computing kpt #: 40 total cpu time spent up to now is 7.9 secs Computing kpt #: 41 total cpu time spent up to now is 8.1 secs Computing kpt #: 42 total cpu time spent up to now is 8.2 secs Computing kpt #: 43 total cpu time spent up to now is 8.4 secs Computing kpt #: 44 total cpu time spent up to now is 8.5 secs Computing kpt #: 45 total cpu time spent up to now is 8.7 secs Computing kpt #: 46 total cpu time spent up to now is 8.9 secs Computing kpt #: 47 total cpu time spent up to now is 9.1 secs Computing kpt #: 48 total cpu time spent up to now is 9.3 secs Computing kpt #: 49 total cpu time spent up to now is 9.5 secs Computing kpt #: 50 total cpu time spent up to now is 9.7 secs Computing kpt #: 51 total cpu time spent up to now is 9.9 secs Computing kpt #: 52 total cpu time spent up to now is 10.1 secs Computing kpt #: 53 total cpu time spent up to now is 10.3 secs Computing kpt #: 54 total cpu time spent up to now is 10.5 secs Computing kpt #: 55 total cpu time spent up to now is 10.7 secs Computing kpt #: 56 total cpu time spent up to now is 10.8 secs Computing kpt #: 57 total cpu time spent up to now is 11.0 secs Computing kpt #: 58 total cpu time spent up to now is 11.2 secs Computing kpt #: 59 total cpu time spent up to now is 11.4 secs Computing kpt #: 60 total cpu time spent up to now is 11.6 secs Computing kpt #: 61 total cpu time spent up to now is 11.8 secs Computing kpt #: 62 total cpu time spent up to now is 12.0 secs Computing kpt #: 63 total cpu time spent up to now is 12.2 secs Computing kpt #: 64 total cpu time spent up to now is 12.3 secs Computing kpt #: 65 total cpu time spent up to now is 12.5 secs Computing kpt #: 66 total cpu time spent up to now is 12.7 secs Computing kpt #: 67 total cpu time spent up to now is 12.9 secs Computing kpt #: 68 total cpu time spent up to now is 13.0 secs Computing kpt #: 69 total cpu time spent up to now is 13.2 secs Computing kpt #: 70 total cpu time spent up to now is 13.3 secs Computing kpt #: 71 total cpu time spent up to now is 13.5 secs Computing kpt #: 72 total cpu time spent up to now is 13.6 secs Computing kpt #: 73 total cpu time spent up to now is 13.8 secs Computing kpt #: 74 total cpu time spent up to now is 13.9 secs Computing kpt #: 75 total cpu time spent up to now is 14.1 secs Computing kpt #: 76 total cpu time spent up to now is 14.2 secs Computing kpt #: 77 total cpu time spent up to now is 14.4 secs Computing kpt #: 78 total cpu time spent up to now is 14.5 secs Computing kpt #: 79 total cpu time spent up to now is 14.7 secs Computing kpt #: 80 total cpu time spent up to now is 14.8 secs Computing kpt #: 81 total cpu time spent up to now is 15.0 secs Computing kpt #: 82 total cpu time spent up to now is 15.1 secs Computing kpt #: 83 total cpu time spent up to now is 15.3 secs Computing kpt #: 84 total cpu time spent up to now is 15.4 secs Computing kpt #: 85 total cpu time spent up to now is 15.6 secs Computing kpt #: 86 total cpu time spent up to now is 15.8 secs Computing kpt #: 87 total cpu time spent up to now is 16.0 secs Computing kpt #: 88 total cpu time spent up to now is 16.1 secs Computing kpt #: 89 total cpu time spent up to now is 16.3 secs Computing kpt #: 90 total cpu time spent up to now is 16.5 secs Computing kpt #: 91 total cpu time spent up to now is 16.7 secs Computing kpt #: 92 total cpu time spent up to now is 16.8 secs Computing kpt #: 93 total cpu time spent up to now is 17.0 secs Computing kpt #: 94 total cpu time spent up to now is 17.2 secs Computing kpt #: 95 total cpu time spent up to now is 17.4 secs Computing kpt #: 96 total cpu time spent up to now is 17.5 secs Computing kpt #: 97 total cpu time spent up to now is 17.7 secs Computing kpt #: 98 total cpu time spent up to now is 17.9 secs Computing kpt #: 99 total cpu time spent up to now is 18.1 secs Computing kpt #: 100 total cpu time spent up to now is 18.3 secs Computing kpt #: 101 total cpu time spent up to now is 18.5 secs Computing kpt #: 102 total cpu time spent up to now is 18.7 secs Computing kpt #: 103 total cpu time spent up to now is 18.8 secs Computing kpt #: 104 total cpu time spent up to now is 19.0 secs Computing kpt #: 105 total cpu time spent up to now is 19.1 secs Computing kpt #: 106 total cpu time spent up to now is 19.3 secs Computing kpt #: 107 total cpu time spent up to now is 19.5 secs Computing kpt #: 108 total cpu time spent up to now is 19.7 secs Computing kpt #: 109 total cpu time spent up to now is 19.9 secs Computing kpt #: 110 total cpu time spent up to now is 20.1 secs Computing kpt #: 111 total cpu time spent up to now is 20.2 secs Computing kpt #: 112 total cpu time spent up to now is 20.4 secs Computing kpt #: 113 total cpu time spent up to now is 20.6 secs Computing kpt #: 114 total cpu time spent up to now is 20.8 secs Computing kpt #: 115 total cpu time spent up to now is 20.9 secs Computing kpt #: 116 total cpu time spent up to now is 21.1 secs Computing kpt #: 117 total cpu time spent up to now is 21.3 secs Computing kpt #: 118 total cpu time spent up to now is 21.5 secs Computing kpt #: 119 total cpu time spent up to now is 21.7 secs Computing kpt #: 120 total cpu time spent up to now is 21.8 secs Computing kpt #: 121 total cpu time spent up to now is 22.0 secs Computing kpt #: 122 total cpu time spent up to now is 22.2 secs Computing kpt #: 123 total cpu time spent up to now is 22.4 secs Computing kpt #: 124 total cpu time spent up to now is 22.5 secs Computing kpt #: 125 total cpu time spent up to now is 22.7 secs Computing kpt #: 126 total cpu time spent up to now is 22.9 secs Computing kpt #: 127 total cpu time spent up to now is 23.1 secs Computing kpt #: 128 total cpu time spent up to now is 23.2 secs Computing kpt #: 129 total cpu time spent up to now is 23.4 secs Computing kpt #: 130 total cpu time spent up to now is 23.6 secs Computing kpt #: 131 total cpu time spent up to now is 23.8 secs Computing kpt #: 132 total cpu time spent up to now is 23.9 secs Computing kpt #: 133 total cpu time spent up to now is 24.1 secs Computing kpt #: 134 total cpu time spent up to now is 24.3 secs Computing kpt #: 135 total cpu time spent up to now is 24.5 secs Computing kpt #: 136 total cpu time spent up to now is 24.6 secs Computing kpt #: 137 total cpu time spent up to now is 24.8 secs Computing kpt #: 138 total cpu time spent up to now is 24.9 secs Computing kpt #: 139 total cpu time spent up to now is 25.1 secs Computing kpt #: 140 total cpu time spent up to now is 25.3 secs Computing kpt #: 141 total cpu time spent up to now is 25.5 secs Computing kpt #: 142 total cpu time spent up to now is 25.7 secs Computing kpt #: 143 total cpu time spent up to now is 25.8 secs Computing kpt #: 144 total cpu time spent up to now is 26.0 secs Computing kpt #: 145 total cpu time spent up to now is 26.2 secs Computing kpt #: 146 total cpu time spent up to now is 26.3 secs Computing kpt #: 147 total cpu time spent up to now is 26.5 secs Computing kpt #: 148 total cpu time spent up to now is 26.6 secs Computing kpt #: 149 total cpu time spent up to now is 26.8 secs Computing kpt #: 150 total cpu time spent up to now is 27.0 secs Computing kpt #: 151 total cpu time spent up to now is 27.1 secs Computing kpt #: 152 total cpu time spent up to now is 27.3 secs Computing kpt #: 153 total cpu time spent up to now is 27.5 secs Computing kpt #: 154 total cpu time spent up to now is 27.6 secs Computing kpt #: 155 total cpu time spent up to now is 27.8 secs Computing kpt #: 156 total cpu time spent up to now is 28.0 secs Computing kpt #: 157 total cpu time spent up to now is 28.2 secs Computing kpt #: 158 total cpu time spent up to now is 28.3 secs Computing kpt #: 159 total cpu time spent up to now is 28.5 secs Computing kpt #: 160 total cpu time spent up to now is 28.7 secs Computing kpt #: 161 total cpu time spent up to now is 28.9 secs Computing kpt #: 162 total cpu time spent up to now is 29.1 secs Computing kpt #: 163 total cpu time spent up to now is 29.3 secs Computing kpt #: 164 total cpu time spent up to now is 29.5 secs Computing kpt #: 165 total cpu time spent up to now is 29.7 secs Computing kpt #: 166 total cpu time spent up to now is 29.9 secs Computing kpt #: 167 total cpu time spent up to now is 30.1 secs Computing kpt #: 168 total cpu time spent up to now is 30.3 secs Computing kpt #: 169 total cpu time spent up to now is 30.5 secs Computing kpt #: 170 total cpu time spent up to now is 30.7 secs Computing kpt #: 171 total cpu time spent up to now is 30.9 secs Computing kpt #: 172 total cpu time spent up to now is 31.1 secs Computing kpt #: 173 total cpu time spent up to now is 31.3 secs Computing kpt #: 174 total cpu time spent up to now is 31.5 secs Computing kpt #: 175 total cpu time spent up to now is 31.7 secs Computing kpt #: 176 total cpu time spent up to now is 31.9 secs Computing kpt #: 177 total cpu time spent up to now is 32.1 secs Computing kpt #: 178 total cpu time spent up to now is 32.3 secs Computing kpt #: 179 total cpu time spent up to now is 32.5 secs Computing kpt #: 180 total cpu time spent up to now is 32.8 secs Computing kpt #: 181 total cpu time spent up to now is 33.0 secs Computing kpt #: 182 total cpu time spent up to now is 33.2 secs Computing kpt #: 183 total cpu time spent up to now is 33.4 secs Computing kpt #: 184 total cpu time spent up to now is 33.6 secs Computing kpt #: 185 total cpu time spent up to now is 33.7 secs Computing kpt #: 186 total cpu time spent up to now is 33.9 secs Computing kpt #: 187 total cpu time spent up to now is 34.1 secs Computing kpt #: 188 total cpu time spent up to now is 34.3 secs Computing kpt #: 189 total cpu time spent up to now is 34.5 secs Computing kpt #: 190 total cpu time spent up to now is 34.6 secs Computing kpt #: 191 total cpu time spent up to now is 34.7 secs Computing kpt #: 192 total cpu time spent up to now is 34.9 secs Computing kpt #: 193 total cpu time spent up to now is 35.0 secs Computing kpt #: 194 total cpu time spent up to now is 35.3 secs Computing kpt #: 195 total cpu time spent up to now is 35.4 secs Computing kpt #: 196 total cpu time spent up to now is 35.6 secs Computing kpt #: 197 total cpu time spent up to now is 35.7 secs Computing kpt #: 198 total cpu time spent up to now is 35.9 secs Computing kpt #: 199 total cpu time spent up to now is 36.0 secs Computing kpt #: 200 total cpu time spent up to now is 36.2 secs Computing kpt #: 201 total cpu time spent up to now is 36.3 secs Computing kpt #: 202 total cpu time spent up to now is 36.5 secs Computing kpt #: 203 total cpu time spent up to now is 36.6 secs Computing kpt #: 204 total cpu time spent up to now is 36.8 secs Computing kpt #: 205 total cpu time spent up to now is 36.9 secs Computing kpt #: 206 total cpu time spent up to now is 37.1 secs Computing kpt #: 207 total cpu time spent up to now is 37.2 secs Computing kpt #: 208 total cpu time spent up to now is 37.4 secs Computing kpt #: 209 total cpu time spent up to now is 37.5 secs Computing kpt #: 210 total cpu time spent up to now is 37.7 secs Computing kpt #: 211 total cpu time spent up to now is 37.8 secs Computing kpt #: 212 total cpu time spent up to now is 37.9 secs Computing kpt #: 213 total cpu time spent up to now is 38.1 secs Computing kpt #: 214 total cpu time spent up to now is 38.3 secs Computing kpt #: 215 total cpu time spent up to now is 38.4 secs Computing kpt #: 216 total cpu time spent up to now is 38.6 secs Computing kpt #: 217 total cpu time spent up to now is 38.7 secs Computing kpt #: 218 total cpu time spent up to now is 38.9 secs Computing kpt #: 219 total cpu time spent up to now is 39.1 secs Computing kpt #: 220 total cpu time spent up to now is 39.2 secs Computing kpt #: 221 total cpu time spent up to now is 39.4 secs Computing kpt #: 222 total cpu time spent up to now is 39.6 secs Computing kpt #: 223 total cpu time spent up to now is 39.7 secs Computing kpt #: 224 total cpu time spent up to now is 39.9 secs Computing kpt #: 225 total cpu time spent up to now is 40.1 secs Computing kpt #: 226 total cpu time spent up to now is 40.3 secs Computing kpt #: 227 total cpu time spent up to now is 40.4 secs Computing kpt #: 228 total cpu time spent up to now is 40.6 secs Computing kpt #: 229 total cpu time spent up to now is 40.8 secs Computing kpt #: 230 total cpu time spent up to now is 40.9 secs Computing kpt #: 231 total cpu time spent up to now is 41.1 secs Computing kpt #: 232 total cpu time spent up to now is 41.2 secs Computing kpt #: 233 total cpu time spent up to now is 41.4 secs Computing kpt #: 234 total cpu time spent up to now is 41.5 secs Computing kpt #: 235 total cpu time spent up to now is 41.6 secs Computing kpt #: 236 total cpu time spent up to now is 41.8 secs Computing kpt #: 237 total cpu time spent up to now is 41.9 secs Computing kpt #: 238 total cpu time spent up to now is 42.1 secs Computing kpt #: 239 total cpu time spent up to now is 42.2 secs Computing kpt #: 240 total cpu time spent up to now is 42.3 secs Computing kpt #: 241 total cpu time spent up to now is 42.5 secs Computing kpt #: 242 total cpu time spent up to now is 42.6 secs Computing kpt #: 243 total cpu time spent up to now is 42.8 secs Computing kpt #: 244 total cpu time spent up to now is 42.9 secs Computing kpt #: 245 total cpu time spent up to now is 43.0 secs Computing kpt #: 246 total cpu time spent up to now is 43.2 secs Computing kpt #: 247 total cpu time spent up to now is 43.3 secs Computing kpt #: 248 total cpu time spent up to now is 43.5 secs Computing kpt #: 249 total cpu time spent up to now is 43.6 secs Computing kpt #: 250 total cpu time spent up to now is 43.7 secs Computing kpt #: 251 total cpu time spent up to now is 43.9 secs Computing kpt #: 252 total cpu time spent up to now is 44.0 secs Computing kpt #: 253 total cpu time spent up to now is 44.2 secs Computing kpt #: 254 total cpu time spent up to now is 44.3 secs Computing kpt #: 255 total cpu time spent up to now is 44.5 secs Computing kpt #: 256 total cpu time spent up to now is 44.6 secs Computing kpt #: 257 total cpu time spent up to now is 44.8 secs Computing kpt #: 258 total cpu time spent up to now is 44.9 secs Computing kpt #: 259 total cpu time spent up to now is 45.0 secs Computing kpt #: 260 total cpu time spent up to now is 45.2 secs Computing kpt #: 261 total cpu time spent up to now is 45.3 secs Computing kpt #: 262 total cpu time spent up to now is 45.5 secs Computing kpt #: 263 total cpu time spent up to now is 45.7 secs Computing kpt #: 264 total cpu time spent up to now is 45.9 secs Computing kpt #: 265 total cpu time spent up to now is 46.0 secs Computing kpt #: 266 total cpu time spent up to now is 46.2 secs Computing kpt #: 267 total cpu time spent up to now is 46.4 secs Computing kpt #: 268 total cpu time spent up to now is 46.6 secs Computing kpt #: 269 total cpu time spent up to now is 46.7 secs Computing kpt #: 270 total cpu time spent up to now is 46.9 secs Computing kpt #: 271 total cpu time spent up to now is 47.1 secs Computing kpt #: 272 total cpu time spent up to now is 47.3 secs Computing kpt #: 273 total cpu time spent up to now is 47.4 secs Computing kpt #: 274 total cpu time spent up to now is 47.6 secs Computing kpt #: 275 total cpu time spent up to now is 47.8 secs Computing kpt #: 276 total cpu time spent up to now is 48.0 secs Computing kpt #: 277 total cpu time spent up to now is 48.2 secs Computing kpt #: 278 total cpu time spent up to now is 48.3 secs Computing kpt #: 279 total cpu time spent up to now is 48.5 secs Computing kpt #: 280 total cpu time spent up to now is 48.7 secs Computing kpt #: 281 total cpu time spent up to now is 48.8 secs Computing kpt #: 282 total cpu time spent up to now is 49.0 secs Computing kpt #: 283 total cpu time spent up to now is 49.2 secs Computing kpt #: 284 total cpu time spent up to now is 49.4 secs Computing kpt #: 285 total cpu time spent up to now is 49.5 secs Computing kpt #: 286 total cpu time spent up to now is 49.7 secs Computing kpt #: 287 total cpu time spent up to now is 49.8 secs Computing kpt #: 288 total cpu time spent up to now is 50.0 secs Computing kpt #: 289 total cpu time spent up to now is 50.2 secs Computing kpt #: 290 total cpu time spent up to now is 50.3 secs Computing kpt #: 291 total cpu time spent up to now is 50.5 secs Computing kpt #: 292 total cpu time spent up to now is 50.6 secs Computing kpt #: 293 total cpu time spent up to now is 50.8 secs Computing kpt #: 294 total cpu time spent up to now is 51.0 secs Computing kpt #: 295 total cpu time spent up to now is 51.1 secs Computing kpt #: 296 total cpu time spent up to now is 51.3 secs Computing kpt #: 297 total cpu time spent up to now is 51.4 secs Computing kpt #: 298 total cpu time spent up to now is 51.6 secs Computing kpt #: 299 total cpu time spent up to now is 51.7 secs Computing kpt #: 300 total cpu time spent up to now is 51.9 secs Computing kpt #: 301 total cpu time spent up to now is 52.0 secs Computing kpt #: 302 total cpu time spent up to now is 52.1 secs Computing kpt #: 303 total cpu time spent up to now is 52.3 secs Computing kpt #: 304 total cpu time spent up to now is 52.4 secs Computing kpt #: 305 total cpu time spent up to now is 52.6 secs Computing kpt #: 306 total cpu time spent up to now is 52.7 secs Computing kpt #: 307 total cpu time spent up to now is 52.9 secs Computing kpt #: 308 total cpu time spent up to now is 53.0 secs Computing kpt #: 309 total cpu time spent up to now is 53.2 secs Computing kpt #: 310 total cpu time spent up to now is 53.3 secs Computing kpt #: 311 total cpu time spent up to now is 53.5 secs ethr = 4.55E-08, avg # of iterations = 13.3 total cpu time spent up to now is 53.5 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4747 PWs) bands (ev): -14.2742 -14.2742 -14.0367 -14.0367 -13.1734 -13.1734 -13.0695 -13.0695 -3.9679 -3.9679 -3.9437 -3.9437 -3.2453 -3.2453 -3.2082 -3.2082 -2.5535 -2.5535 -2.2773 -2.2773 -2.2713 -2.2713 -1.9805 -1.9805 -1.7908 -1.7908 -1.7564 -1.7564 -1.6836 -1.6835 k = 0.0000 0.0185-0.0000 ( 4748 PWs) bands (ev): -14.2739 -14.2739 -14.0368 -14.0368 -13.1736 -13.1736 -13.0698 -13.0698 -3.9669 -3.9669 -3.9426 -3.9426 -3.2452 -3.2452 -3.2081 -3.2081 -2.5535 -2.5535 -2.2775 -2.2775 -2.2712 -2.2712 -1.9808 -1.9808 -1.7917 -1.7917 -1.7573 -1.7573 -1.6842 -1.6842 k = 0.0000 0.0370-0.0000 ( 4752 PWs) bands (ev): -14.2730 -14.2730 -14.0370 -14.0370 -13.1739 -13.1739 -13.0705 -13.0705 -3.9640 -3.9640 -3.9395 -3.9395 -3.2452 -3.2452 -3.2076 -3.2076 -2.5536 -2.5536 -2.2781 -2.2781 -2.2708 -2.2708 -1.9817 -1.9817 -1.7948 -1.7948 -1.7596 -1.7596 -1.6860 -1.6859 k = 0.0000 0.0556-0.0000 ( 4754 PWs) bands (ev): -14.2716 -14.2716 -14.0373 -14.0373 -13.1745 -13.1745 -13.0716 -13.0716 -3.9596 -3.9596 -3.9339 -3.9339 -3.2458 -3.2458 -3.2062 -3.2062 -2.5538 -2.5538 -2.2790 -2.2790 -2.2702 -2.2702 -1.9831 -1.9831 -1.8009 -1.8009 -1.7625 -1.7625 -1.6895 -1.6895 k = 0.0000 0.0741-0.0000 ( 4774 PWs) bands (ev): -14.2696 -14.2696 -14.0378 -14.0378 -13.1753 -13.1753 -13.0733 -13.0733 -3.9540 -3.9540 -3.9254 -3.9254 -3.2478 -3.2478 -3.2030 -3.2030 -2.5541 -2.5541 -2.2806 -2.2806 -2.2693 -2.2693 -1.9852 -1.9852 -1.8108 -1.8108 -1.7649 -1.7649 -1.6952 -1.6951 k = 0.0000 0.0926-0.0000 ( 4780 PWs) bands (ev): -14.2671 -14.2671 -14.0384 -14.0384 -13.1762 -13.1762 -13.0753 -13.0753 -3.9475 -3.9475 -3.9139 -3.9139 -3.2516 -3.2516 -3.1977 -3.1977 -2.5544 -2.5544 -2.2827 -2.2827 -2.2682 -2.2682 -1.9878 -1.9878 -1.8248 -1.8248 -1.7664 -1.7664 -1.7031 -1.7030 k = 0.0000 0.1111-0.0000 ( 4788 PWs) bands (ev): -14.2641 -14.2641 -14.0392 -14.0392 -13.1773 -13.1773 -13.0778 -13.0778 -3.9404 -3.9404 -3.8991 -3.8991 -3.2574 -3.2574 -3.1901 -3.1901 -2.5548 -2.5548 -2.2855 -2.2855 -2.2668 -2.2668 -1.9910 -1.9910 -1.8424 -1.8424 -1.7671 -1.7671 -1.7131 -1.7131 k = 0.0000 0.1296-0.0000 ( 4786 PWs) bands (ev): -14.2605 -14.2605 -14.0402 -14.0402 -13.1786 -13.1786 -13.0807 -13.0807 -3.9326 -3.9326 -3.8811 -3.8811 -3.2650 -3.2650 -3.1803 -3.1803 -2.5555 -2.5555 -2.2892 -2.2892 -2.2653 -2.2653 -1.9949 -1.9949 -1.8630 -1.8630 -1.7673 -1.7673 -1.7249 -1.7249 k = 0.0000 0.1481-0.0000 ( 4802 PWs) bands (ev): -14.2564 -14.2564 -14.0413 -14.0413 -13.1800 -13.1800 -13.0840 -13.0840 -3.9240 -3.9240 -3.8602 -3.8602 -3.2743 -3.2743 -3.1687 -3.1687 -2.5563 -2.5563 -2.2941 -2.2941 -2.2637 -2.2637 -1.9995 -1.9995 -1.8860 -1.8860 -1.7672 -1.7672 -1.7383 -1.7383 k = 0.0000 0.1667-0.0000 ( 4802 PWs) bands (ev): -14.2518 -14.2518 -14.0427 -14.0427 -13.1814 -13.1814 -13.0876 -13.0876 -3.9145 -3.9145 -3.8363 -3.8363 -3.2849 -3.2849 -3.1553 -3.1553 -2.5573 -2.5573 -2.3006 -2.3006 -2.2620 -2.2620 -2.0048 -2.0048 -1.9106 -1.9106 -1.7678 -1.7677 -1.7522 -1.7522 k = 0.0000 0.1852-0.0000 ( 4792 PWs) bands (ev): -14.2468 -14.2468 -14.0444 -14.0444 -13.1828 -13.1828 -13.0916 -13.0916 -3.9042 -3.9042 -3.8097 -3.8097 -3.2969 -3.2969 -3.1403 -3.1403 -2.5587 -2.5587 -2.3090 -2.3090 -2.2602 -2.2602 -2.0108 -2.0108 -1.9359 -1.9359 -1.7745 -1.7745 -1.7608 -1.7608 k = 0.0000 0.2037-0.0000 ( 4798 PWs) bands (ev): -14.2413 -14.2413 -14.0463 -14.0463 -13.1842 -13.1842 -13.0959 -13.0959 -3.8931 -3.8931 -3.7805 -3.7805 -3.3102 -3.3102 -3.1239 -3.1239 -2.5604 -2.5604 -2.3202 -2.3202 -2.2584 -2.2584 -2.0176 -2.0176 -1.9609 -1.9609 -1.7901 -1.7901 -1.7614 -1.7614 k = 0.0000 0.2222-0.0000 ( 4790 PWs) bands (ev): -14.2355 -14.2355 -14.0485 -14.0485 -13.1856 -13.1856 -13.1004 -13.1004 -3.8810 -3.8810 -3.7486 -3.7486 -3.3245 -3.3245 -3.1062 -3.1062 -2.5625 -2.5625 -2.3347 -2.3347 -2.2566 -2.2566 -2.0253 -2.0253 -1.9847 -1.9847 -1.8078 -1.8078 -1.7604 -1.7604 k = 0.0000 0.2407-0.0000 ( 4792 PWs) bands (ev): -14.2292 -14.2292 -14.0509 -14.0509 -13.1868 -13.1868 -13.1052 -13.1052 -3.8681 -3.8681 -3.7144 -3.7144 -3.3398 -3.3398 -3.0873 -3.0873 -2.5651 -2.5651 -2.3532 -2.3532 -2.2549 -2.2549 -2.0340 -2.0340 -2.0061 -2.0061 -1.8264 -1.8264 -1.7590 -1.7589 k = 0.0000 0.2593-0.0000 ( 4792 PWs) bands (ev): -14.2226 -14.2226 -14.0537 -14.0537 -13.1879 -13.1879 -13.1102 -13.1102 -3.8543 -3.8543 -3.6778 -3.6778 -3.3561 -3.3561 -3.0675 -3.0675 -2.5683 -2.5683 -2.3764 -2.3764 -2.2531 -2.2531 -2.0434 -2.0434 -2.0246 -2.0246 -1.8453 -1.8453 -1.7572 -1.7572 k = 0.0000 0.2778-0.0000 ( 4794 PWs) bands (ev): -14.2157 -14.2157 -14.0569 -14.0569 -13.1888 -13.1888 -13.1153 -13.1153 -3.8398 -3.8398 -3.6390 -3.6390 -3.3732 -3.3732 -3.0470 -3.0470 -2.5722 -2.5722 -2.4045 -2.4045 -2.2513 -2.2513 -2.0529 -2.0529 -2.0403 -2.0403 -1.8641 -1.8641 -1.7553 -1.7552 k = 0.0000 0.2963-0.0000 ( 4810 PWs) bands (ev): -14.2085 -14.2085 -14.0604 -14.0604 -13.1895 -13.1895 -13.1206 -13.1206 -3.8244 -3.8244 -3.5982 -3.5982 -3.3912 -3.3912 -3.0259 -3.0259 -2.5770 -2.5770 -2.4372 -2.4372 -2.2495 -2.2495 -2.0613 -2.0613 -2.0542 -2.0542 -1.8827 -1.8827 -1.7532 -1.7532 k = 0.0000 0.3148-0.0000 ( 4804 PWs) bands (ev): -14.2010 -14.2010 -14.0642 -14.0642 -13.1898 -13.1898 -13.1259 -13.1259 -3.8083 -3.8083 -3.5553 -3.5553 -3.4098 -3.4098 -3.0046 -3.0046 -2.5827 -2.5827 -2.4740 -2.4740 -2.2474 -2.2474 -2.0692 -2.0692 -2.0658 -2.0658 -1.9006 -1.9006 -1.7510 -1.7509 k = 0.0000 0.3333-0.0000 ( 4812 PWs) bands (ev): -14.1934 -14.1934 -14.0685 -14.0685 -13.1899 -13.1899 -13.1312 -13.1312 -3.7915 -3.7915 -3.5107 -3.5107 -3.4290 -3.4290 -2.9836 -2.9836 -2.5895 -2.5895 -2.5139 -2.5139 -2.2451 -2.2451 -2.0818 -2.0818 -2.0704 -2.0704 -1.9178 -1.9178 -1.7486 -1.7486 k = 0.0000 0.3519-0.0000 ( 4800 PWs) bands (ev): -14.1856 -14.1856 -14.0731 -14.0731 -13.1896 -13.1896 -13.1365 -13.1365 -3.7740 -3.7740 -3.4643 -3.4643 -3.4487 -3.4487 -2.9634 -2.9634 -2.5978 -2.5978 -2.5554 -2.5554 -2.2425 -2.2425 -2.0955 -2.0955 -2.0718 -2.0718 -1.9340 -1.9340 -1.7462 -1.7461 k = 0.0000 0.3704-0.0000 ( 4798 PWs) bands (ev): -14.1777 -14.1777 -14.0781 -14.0781 -13.1890 -13.1890 -13.1418 -13.1418 -3.7559 -3.7559 -3.4689 -3.4689 -3.4164 -3.4164 -2.9451 -2.9451 -2.6103 -2.6103 -2.5946 -2.5946 -2.2394 -2.2394 -2.1095 -2.1095 -2.0711 -2.0711 -1.9492 -1.9492 -1.7437 -1.7436 k = 0.0000 0.3889-0.0000 ( 4800 PWs) bands (ev): -14.1697 -14.1697 -14.0834 -14.0834 -13.1880 -13.1880 -13.1470 -13.1470 -3.7372 -3.7372 -3.4894 -3.4894 -3.3673 -3.3673 -2.9304 -2.9304 -2.6424 -2.6424 -2.6137 -2.6137 -2.2358 -2.2358 -2.1237 -2.1237 -2.0687 -2.0687 -1.9635 -1.9635 -1.7410 -1.7410 k = 0.0000 0.4074-0.0000 ( 4808 PWs) bands (ev): -14.1617 -14.1617 -14.0892 -14.0892 -13.1866 -13.1866 -13.1520 -13.1520 -3.7180 -3.7180 -3.5102 -3.5102 -3.3170 -3.3170 -2.9223 -2.9223 -2.6777 -2.6777 -2.6262 -2.6262 -2.2316 -2.2316 -2.1376 -2.1376 -2.0648 -2.0648 -1.9767 -1.9767 -1.7383 -1.7383 k = 0.0000 0.4259-0.0000 ( 4808 PWs) bands (ev): -14.1537 -14.1537 -14.0953 -14.0953 -13.1848 -13.1848 -13.1568 -13.1568 -3.6983 -3.6983 -3.5313 -3.5313 -3.2659 -3.2659 -2.9252 -2.9252 -2.7042 -2.7042 -2.6392 -2.6392 -2.2266 -2.2266 -2.1512 -2.1512 -2.0597 -2.0597 -1.9890 -1.9890 -1.7356 -1.7355 k = 0.0000 0.4444-0.0000 ( 4812 PWs) bands (ev): -14.1458 -14.1458 -14.1017 -14.1017 -13.1825 -13.1825 -13.1614 -13.1614 -3.6782 -3.6782 -3.5524 -3.5524 -3.2143 -3.2143 -2.9426 -2.9426 -2.7175 -2.7175 -2.6532 -2.6532 -2.2208 -2.2208 -2.1641 -2.1641 -2.0536 -2.0536 -2.0005 -2.0005 -1.7328 -1.7326 k = 0.0000 0.4630-0.0000 ( 4800 PWs) bands (ev): -14.1379 -14.1379 -14.1084 -14.1084 -13.1799 -13.1799 -13.1658 -13.1658 -3.6577 -3.6577 -3.5737 -3.5737 -3.1626 -3.1626 -2.9740 -2.9740 -2.7180 -2.7180 -2.6680 -2.6680 -2.2139 -2.2139 -2.1762 -2.1762 -2.0466 -2.0466 -2.0111 -2.0111 -1.7299 -1.7297 k = 0.0000 0.4815-0.0000 ( 4800 PWs) bands (ev): -14.1303 -14.1303 -14.1155 -14.1155 -13.1769 -13.1769 -13.1698 -13.1698 -3.6370 -3.6370 -3.5949 -3.5949 -3.1115 -3.1115 -3.0151 -3.0151 -2.7101 -2.7101 -2.6830 -2.6830 -2.2061 -2.2061 -2.1872 -2.1872 -2.0388 -2.0388 -2.0211 -2.0211 -1.7270 -1.7267 k = 0.0000 0.5000-0.0000 ( 4804 PWs) bands (ev): -14.1228 -14.1228 -14.1228 -14.1228 -13.1735 -13.1735 -13.1735 -13.1735 -3.6160 -3.6160 -3.6160 -3.6160 -3.0618 -3.0618 -3.0618 -3.0618 -2.6975 -2.6975 -2.6975 -2.6975 -2.1972 -2.1972 -2.1972 -2.1972 -2.0303 -2.0303 -2.0303 -2.0303 -1.7243 -1.7243 k = 0.0000 0.5000-0.0000 ( 4804 PWs) bands (ev): -14.1228 -14.1228 -14.1228 -14.1228 -13.1735 -13.1735 -13.1735 -13.1735 -3.6160 -3.6160 -3.6160 -3.6160 -3.0618 -3.0618 -3.0618 -3.0618 -2.6975 -2.6975 -2.6975 -2.6975 -2.1972 -2.1972 -2.1972 -2.1972 -2.0303 -2.0303 -2.0303 -2.0303 -1.7243 -1.7243 k = 0.0185 0.5000-0.0000 ( 4794 PWs) bands (ev): -14.1226 -14.1226 -14.1226 -14.1226 -13.1738 -13.1738 -13.1738 -13.1738 -3.6152 -3.6152 -3.6146 -3.6146 -3.0616 -3.0616 -3.0615 -3.0615 -2.6980 -2.6980 -2.6972 -2.6972 -2.1977 -2.1977 -2.1974 -2.1974 -2.0312 -2.0312 -2.0298 -2.0298 -1.7260 -1.7251 k = 0.0370 0.5000-0.0000 ( 4798 PWs) bands (ev): -14.1221 -14.1221 -14.1221 -14.1221 -13.1744 -13.1744 -13.1744 -13.1744 -3.6122 -3.6122 -3.6110 -3.6110 -3.0609 -3.0609 -3.0606 -3.0606 -2.6987 -2.6987 -2.6970 -2.6970 -2.1989 -2.1989 -2.1982 -2.1982 -2.0326 -2.0326 -2.0299 -2.0298 -1.7301 -1.7289 k = 0.0556 0.5000-0.0000 ( 4798 PWs) bands (ev): -14.1214 -14.1214 -14.1214 -14.1214 -13.1755 -13.1755 -13.1755 -13.1755 -3.6070 -3.6070 -3.6053 -3.6053 -3.0597 -3.0597 -3.0593 -3.0593 -2.6994 -2.6994 -2.6969 -2.6969 -2.2008 -2.2008 -2.1997 -2.1997 -2.0344 -2.0344 -2.0303 -2.0303 -1.7365 -1.7364 k = 0.0741 0.5000-0.0000 ( 4794 PWs) bands (ev): -14.1204 -14.1204 -14.1203 -14.1203 -13.1770 -13.1770 -13.1770 -13.1770 -3.5996 -3.5996 -3.5973 -3.5973 -3.0580 -3.0580 -3.0574 -3.0574 -2.7004 -2.7004 -2.6970 -2.6970 -2.2034 -2.2034 -2.2020 -2.2020 -2.0366 -2.0366 -2.0311 -2.0311 -1.7448 -1.7448 k = 0.0926 0.5000-0.0000 ( 4800 PWs) bands (ev): -14.1190 -14.1190 -14.1190 -14.1190 -13.1789 -13.1789 -13.1789 -13.1789 -3.5901 -3.5901 -3.5872 -3.5872 -3.0558 -3.0558 -3.0551 -3.0551 -2.7015 -2.7015 -2.6972 -2.6972 -2.2068 -2.2068 -2.2051 -2.2051 -2.0391 -2.0391 -2.0324 -2.0324 -1.7552 -1.7552 k = 0.1111 0.5000-0.0000 ( 4794 PWs) bands (ev): -14.1174 -14.1174 -14.1174 -14.1174 -13.1811 -13.1811 -13.1811 -13.1811 -3.5785 -3.5785 -3.5751 -3.5751 -3.0531 -3.0531 -3.0522 -3.0522 -2.7028 -2.7028 -2.6976 -2.6976 -2.2110 -2.2110 -2.2092 -2.2092 -2.0419 -2.0419 -2.0340 -2.0340 -1.7674 -1.7673 k = 0.1296 0.5000-0.0000 ( 4792 PWs) bands (ev): -14.1156 -14.1156 -14.1156 -14.1156 -13.1837 -13.1837 -13.1837 -13.1837 -3.5649 -3.5649 -3.5609 -3.5609 -3.0499 -3.0499 -3.0489 -3.0489 -2.7042 -2.7042 -2.6982 -2.6982 -2.2161 -2.2161 -2.2142 -2.2142 -2.0449 -2.0449 -2.0358 -2.0358 -1.7812 -1.7810 k = 0.1481 0.5000-0.0000 ( 4796 PWs) bands (ev): -14.1136 -14.1136 -14.1136 -14.1136 -13.1866 -13.1866 -13.1866 -13.1866 -3.5494 -3.5494 -3.5448 -3.5448 -3.0463 -3.0463 -3.0452 -3.0452 -2.7059 -2.7059 -2.6990 -2.6990 -2.2224 -2.2224 -2.2205 -2.2205 -2.0480 -2.0480 -2.0379 -2.0379 -1.7965 -1.7965 k = 0.1667 0.5000-0.0000 ( 4788 PWs) bands (ev): -14.1113 -14.1113 -14.1113 -14.1113 -13.1898 -13.1898 -13.1898 -13.1898 -3.5320 -3.5320 -3.5268 -3.5268 -3.0423 -3.0423 -3.0410 -3.0410 -2.7077 -2.7077 -2.7000 -2.7000 -2.2299 -2.2299 -2.2280 -2.2280 -2.0511 -2.0511 -2.0401 -2.0401 -1.8130 -1.8130 k = 0.1852 0.5000-0.0000 ( 4788 PWs) bands (ev): -14.1089 -14.1089 -14.1089 -14.1089 -13.1932 -13.1932 -13.1932 -13.1932 -3.5128 -3.5128 -3.5070 -3.5070 -3.0379 -3.0379 -3.0364 -3.0364 -2.7098 -2.7098 -2.7012 -2.7012 -2.2386 -2.2386 -2.2369 -2.2369 -2.0542 -2.0542 -2.0424 -2.0424 -1.8303 -1.8302 k = 0.2037 0.5000-0.0000 ( 4792 PWs) bands (ev): -14.1063 -14.1063 -14.1063 -14.1063 -13.1969 -13.1969 -13.1969 -13.1969 -3.4921 -3.4921 -3.4856 -3.4856 -3.0331 -3.0331 -3.0315 -3.0315 -2.7122 -2.7122 -2.7027 -2.7027 -2.2489 -2.2489 -2.2474 -2.2474 -2.0571 -2.0571 -2.0447 -2.0447 -1.8483 -1.8483 k = 0.2222 0.5000-0.0000 ( 4794 PWs) bands (ev): -14.1036 -14.1036 -14.1036 -14.1036 -13.2006 -13.2006 -13.2006 -13.2006 -3.4697 -3.4697 -3.4627 -3.4627 -3.0279 -3.0279 -3.0261 -3.0261 -2.7149 -2.7149 -2.7045 -2.7045 -2.2607 -2.2607 -2.2594 -2.2594 -2.0598 -2.0598 -2.0469 -2.0469 -1.8665 -1.8665 k = 0.2407 0.5000-0.0000 ( 4786 PWs) bands (ev): -14.1009 -14.1009 -14.1009 -14.1009 -13.2045 -13.2045 -13.2045 -13.2045 -3.4460 -3.4460 -3.4383 -3.4383 -3.0224 -3.0224 -3.0205 -3.0205 -2.7180 -2.7180 -2.7067 -2.7067 -2.2741 -2.2741 -2.2731 -2.2731 -2.0622 -2.0622 -2.0490 -2.0490 -1.8846 -1.8845 k = 0.2593 0.5000-0.0000 ( 4786 PWs) bands (ev): -14.0981 -14.0981 -14.0981 -14.0981 -13.2084 -13.2084 -13.2084 -13.2084 -3.4211 -3.4211 -3.4129 -3.4129 -3.0166 -3.0166 -3.0145 -3.0145 -2.7215 -2.7215 -2.7093 -2.7093 -2.2892 -2.2892 -2.2885 -2.2885 -2.0642 -2.0642 -2.0508 -2.0508 -1.9024 -1.9024 k = 0.2778 0.5000-0.0000 ( 4788 PWs) bands (ev): -14.0953 -14.0953 -14.0953 -14.0953 -13.2123 -13.2123 -13.2123 -13.2123 -3.3953 -3.3953 -3.3864 -3.3864 -3.0104 -3.0104 -3.0081 -3.0081 -2.7254 -2.7254 -2.7123 -2.7123 -2.3060 -2.3060 -2.3054 -2.3054 -2.0659 -2.0659 -2.0524 -2.0524 -1.9195 -1.9195 k = 0.2963 0.5000-0.0000 ( 4792 PWs) bands (ev): -14.0925 -14.0925 -14.0925 -14.0925 -13.2162 -13.2162 -13.2162 -13.2162 -3.3687 -3.3687 -3.3593 -3.3593 -3.0038 -3.0038 -3.0015 -3.0015 -2.7300 -2.7300 -2.7160 -2.7160 -2.3243 -2.3243 -2.3236 -2.3236 -2.0672 -2.0672 -2.0537 -2.0537 -1.9358 -1.9358 k = 0.3148 0.5000-0.0000 ( 4796 PWs) bands (ev): -14.0898 -14.0898 -14.0898 -14.0898 -13.2199 -13.2199 -13.2199 -13.2199 -3.3417 -3.3417 -3.3317 -3.3317 -2.9968 -2.9968 -2.9945 -2.9945 -2.7351 -2.7351 -2.7203 -2.7203 -2.3438 -2.3438 -2.3430 -2.3430 -2.0680 -2.0680 -2.0546 -2.0546 -1.9511 -1.9511 k = 0.3333 0.5000-0.0000 ( 4798 PWs) bands (ev): -14.0872 -14.0872 -14.0872 -14.0872 -13.2235 -13.2235 -13.2235 -13.2235 -3.3146 -3.3146 -3.3042 -3.3042 -2.9893 -2.9893 -2.9870 -2.9870 -2.7410 -2.7410 -2.7254 -2.7254 -2.3643 -2.3643 -2.3631 -2.3631 -2.0685 -2.0685 -2.0552 -2.0552 -1.9652 -1.9652 k = 0.3519 0.5000-0.0000 ( 4804 PWs) bands (ev): -14.0848 -14.0848 -14.0848 -14.0848 -13.2269 -13.2269 -13.2269 -13.2269 -3.2877 -3.2877 -3.2771 -3.2771 -2.9812 -2.9812 -2.9791 -2.9791 -2.7478 -2.7478 -2.7316 -2.7316 -2.3851 -2.3851 -2.3836 -2.3836 -2.0685 -2.0685 -2.0555 -2.0555 -1.9780 -1.9780 k = 0.3704 0.5000-0.0000 ( 4802 PWs) bands (ev): -14.0825 -14.0825 -14.0825 -14.0825 -13.2300 -13.2300 -13.2300 -13.2300 -3.2617 -3.2617 -3.2510 -3.2510 -2.9724 -2.9724 -2.9706 -2.9706 -2.7556 -2.7556 -2.7389 -2.7389 -2.4058 -2.4058 -2.4038 -2.4038 -2.0681 -2.0681 -2.0553 -2.0553 -1.9896 -1.9896 k = 0.3889 0.5000-0.0000 ( 4802 PWs) bands (ev): -14.0805 -14.0805 -14.0805 -14.0805 -13.2328 -13.2328 -13.2328 -13.2328 -3.2370 -3.2370 -3.2266 -3.2266 -2.9626 -2.9626 -2.9614 -2.9614 -2.7645 -2.7645 -2.7476 -2.7476 -2.4256 -2.4256 -2.4232 -2.4232 -2.0673 -2.0673 -2.0548 -2.0548 -1.9998 -1.9998 k = 0.4074 0.5000-0.0000 ( 4820 PWs) bands (ev): -14.0787 -14.0787 -14.0787 -14.0787 -13.2352 -13.2352 -13.2352 -13.2352 -3.2143 -3.2143 -3.2045 -3.2045 -2.9519 -2.9519 -2.9514 -2.9514 -2.7744 -2.7744 -2.7578 -2.7578 -2.4438 -2.4438 -2.4411 -2.4411 -2.0662 -2.0662 -2.0541 -2.0541 -2.0086 -2.0086 k = 0.4259 0.5000-0.0000 ( 4820 PWs) bands (ev): -14.0772 -14.0772 -14.0772 -14.0772 -13.2373 -13.2373 -13.2373 -13.2373 -3.1942 -3.1942 -3.1856 -3.1856 -2.9407 -2.9407 -2.9402 -2.9402 -2.7850 -2.7850 -2.7693 -2.7693 -2.4596 -2.4596 -2.4569 -2.4569 -2.0645 -2.0645 -2.0532 -2.0532 -2.0159 -2.0159 k = 0.4444 0.5000-0.0000 ( 4828 PWs) bands (ev): -14.0760 -14.0760 -14.0760 -14.0760 -13.2389 -13.2389 -13.2389 -13.2389 -3.1776 -3.1776 -3.1706 -3.1706 -2.9296 -2.9296 -2.9280 -2.9280 -2.7960 -2.7960 -2.7820 -2.7820 -2.4724 -2.4724 -2.4700 -2.4700 -2.0626 -2.0626 -2.0525 -2.0525 -2.0215 -2.0215 k = 0.4630 0.5000-0.0000 ( 4838 PWs) bands (ev): -14.0752 -14.0752 -14.0752 -14.0752 -13.2401 -13.2401 -13.2401 -13.2401 -3.1648 -3.1648 -3.1599 -3.1599 -2.9187 -2.9187 -2.9165 -2.9165 -2.8058 -2.8058 -2.7948 -2.7948 -2.4818 -2.4818 -2.4800 -2.4800 -2.0603 -2.0603 -2.0525 -2.0525 -2.0248 -2.0248 k = 0.4815 0.5000-0.0000 ( 4844 PWs) bands (ev): -14.0746 -14.0746 -14.0746 -14.0746 -13.2408 -13.2408 -13.2408 -13.2408 -3.1564 -3.1564 -3.1539 -3.1539 -2.9098 -2.9098 -2.9080 -2.9080 -2.8123 -2.8123 -2.8059 -2.8059 -2.4873 -2.4873 -2.4863 -2.4863 -2.0578 -2.0578 -2.0534 -2.0534 -2.0256 -2.0256 k = 0.5000 0.5000-0.0000 ( 4848 PWs) bands (ev): -14.0745 -14.0745 -14.0745 -14.0745 -13.2410 -13.2410 -13.2410 -13.2410 -3.1527 -3.1527 -3.1527 -3.1527 -2.9055 -2.9055 -2.9055 -2.9055 -2.8126 -2.8126 -2.8126 -2.8126 -2.4888 -2.4888 -2.4888 -2.4888 -2.0554 -2.0554 -2.0554 -2.0554 -2.0239 -2.0239 k = 0.5000 0.5000-0.0000 ( 4848 PWs) bands (ev): -14.0745 -14.0745 -14.0745 -14.0745 -13.2410 -13.2410 -13.2410 -13.2410 -3.1527 -3.1527 -3.1527 -3.1527 -2.9055 -2.9055 -2.9055 -2.9055 -2.8126 -2.8126 -2.8126 -2.8126 -2.4888 -2.4888 -2.4888 -2.4888 -2.0554 -2.0554 -2.0554 -2.0554 -2.0239 -2.0239 k = 0.4865 0.4865-0.0000 ( 4844 PWs) bands (ev): -14.0749 -14.0749 -14.0744 -14.0744 -13.2409 -13.2409 -13.2406 -13.2406 -3.1567 -3.1567 -3.1539 -3.1539 -2.9157 -2.9157 -2.9021 -2.9021 -2.8150 -2.8150 -2.8033 -2.8033 -2.4878 -2.4878 -2.4855 -2.4855 -2.0579 -2.0579 -2.0533 -2.0533 -2.0258 -2.0258 k = 0.4730 0.4730-0.0000 ( 4835 PWs) bands (ev): -14.0762 -14.0762 -14.0742 -14.0742 -13.2406 -13.2406 -13.2395 -13.2395 -3.1660 -3.1660 -3.1593 -3.1593 -2.9397 -2.9397 -2.8923 -2.8923 -2.8193 -2.8193 -2.7848 -2.7848 -2.4846 -2.4846 -2.4763 -2.4763 -2.0606 -2.0606 -2.0521 -2.0521 -2.0258 -2.0258 k = 0.4595 0.4595-0.0000 ( 4823 PWs) bands (ev): -14.0784 -14.0784 -14.0739 -14.0739 -13.2400 -13.2400 -13.2375 -13.2375 -3.1806 -3.1806 -3.1679 -3.1679 -2.9702 -2.9702 -2.8772 -2.8772 -2.8260 -2.8260 -2.7634 -2.7634 -2.4794 -2.4794 -2.4614 -2.4614 -2.0630 -2.0630 -2.0515 -2.0515 -2.0242 -2.0242 k = 0.4459 0.4459-0.0000 ( 4821 PWs) bands (ev): -14.0814 -14.0814 -14.0734 -14.0734 -13.2391 -13.2391 -13.2349 -13.2349 -3.1999 -3.1999 -3.1785 -3.1785 -3.0041 -3.0041 -2.8588 -2.8588 -2.8336 -2.8336 -2.7421 -2.7421 -2.4727 -2.4727 -2.4419 -2.4419 -2.0651 -2.0651 -2.0516 -2.0516 -2.0212 -2.0212 k = 0.4324 0.4324-0.0000 ( 4821 PWs) bands (ev): -14.0852 -14.0852 -14.0728 -14.0728 -13.2381 -13.2381 -13.2315 -13.2315 -3.2232 -3.2232 -3.1899 -3.1899 -3.0403 -3.0403 -2.8517 -2.8517 -2.8284 -2.8284 -2.7217 -2.7217 -2.4647 -2.4647 -2.4184 -2.4184 -2.0666 -2.0666 -2.0522 -2.0522 -2.0171 -2.0171 k = 0.4189 0.4189-0.0000 ( 4811 PWs) bands (ev): -14.0898 -14.0898 -14.0721 -14.0721 -13.2368 -13.2368 -13.2275 -13.2275 -3.2498 -3.2498 -3.2017 -3.2017 -3.0781 -3.0781 -2.8625 -2.8625 -2.8040 -2.8040 -2.7027 -2.7027 -2.4557 -2.4557 -2.3917 -2.3917 -2.0676 -2.0676 -2.0531 -2.0531 -2.0120 -2.0120 k = 0.4054 0.4054-0.0000 ( 4805 PWs) bands (ev): -14.0950 -14.0950 -14.0713 -14.0713 -13.2353 -13.2353 -13.2228 -13.2228 -3.2789 -3.2789 -3.2132 -3.2132 -3.1171 -3.1171 -2.8765 -2.8765 -2.7755 -2.7755 -2.6851 -2.6851 -2.4461 -2.4461 -2.3626 -2.3626 -2.0681 -2.0681 -2.0542 -2.0542 -2.0059 -2.0058 k = 0.3919 0.3919-0.0000 ( 4793 PWs) bands (ev): -14.1009 -14.1009 -14.0703 -14.0703 -13.2337 -13.2337 -13.2176 -13.2176 -3.3098 -3.3098 -3.2242 -3.2242 -3.1569 -3.1569 -2.8917 -2.8917 -2.7450 -2.7450 -2.6690 -2.6690 -2.4360 -2.4360 -2.3317 -2.3317 -2.0681 -2.0681 -2.0555 -2.0555 -1.9989 -1.9989 k = 0.3784 0.3784-0.0000 ( 4787 PWs) bands (ev): -14.1073 -14.1073 -14.0693 -14.0693 -13.2318 -13.2318 -13.2120 -13.2120 -3.3421 -3.3421 -3.2348 -3.2348 -3.1970 -3.1970 -2.9078 -2.9078 -2.7132 -2.7132 -2.6541 -2.6541 -2.4259 -2.4259 -2.2994 -2.2994 -2.0675 -2.0675 -2.0569 -2.0569 -1.9912 -1.9912 k = 0.3649 0.3649-0.0000 ( 4795 PWs) bands (ev): -14.1143 -14.1143 -14.0681 -14.0681 -13.2298 -13.2298 -13.2059 -13.2059 -3.3753 -3.3753 -3.2478 -3.2478 -3.2341 -3.2341 -2.9245 -2.9245 -2.6810 -2.6810 -2.6398 -2.6398 -2.4158 -2.4158 -2.2664 -2.2664 -2.0666 -2.0666 -2.0582 -2.0582 -1.9828 -1.9828 k = 0.3514 0.3514-0.0000 ( 4795 PWs) bands (ev): -14.1216 -14.1216 -14.0669 -14.0669 -13.2275 -13.2275 -13.1994 -13.1994 -3.4091 -3.4091 -3.2819 -3.2819 -3.2493 -3.2493 -2.9416 -2.9416 -2.6507 -2.6507 -2.6240 -2.6240 -2.4057 -2.4057 -2.2328 -2.2328 -2.0651 -2.0651 -2.0594 -2.0594 -1.9737 -1.9737 k = 0.3378 0.3378-0.0000 ( 4801 PWs) bands (ev): -14.1294 -14.1294 -14.0656 -14.0656 -13.2252 -13.2252 -13.1927 -13.1927 -3.4431 -3.4431 -3.3225 -3.3225 -3.2570 -3.2570 -2.9589 -2.9589 -2.6291 -2.6291 -2.6001 -2.6001 -2.3960 -2.3960 -2.1992 -2.1992 -2.0634 -2.0634 -2.0603 -2.0603 -1.9641 -1.9641 k = 0.3243 0.3243-0.0000 ( 4801 PWs) bands (ev): -14.1374 -14.1374 -14.0642 -14.0642 -13.2227 -13.2227 -13.1857 -13.1857 -3.4771 -3.4771 -3.3634 -3.3634 -3.2631 -3.2631 -2.9763 -2.9763 -2.6164 -2.6164 -2.5683 -2.5683 -2.3865 -2.3865 -2.1658 -2.1658 -2.0618 -2.0618 -2.0601 -2.0601 -1.9539 -1.9539 k = 0.3108 0.3108-0.0000 ( 4807 PWs) bands (ev): -14.1456 -14.1456 -14.0627 -14.0627 -13.2201 -13.2201 -13.1785 -13.1785 -3.5109 -3.5109 -3.4041 -3.4041 -3.2680 -3.2680 -2.9935 -2.9935 -2.6070 -2.6070 -2.5342 -2.5342 -2.3774 -2.3774 -2.1331 -2.1331 -2.0610 -2.0610 -2.0576 -2.0576 -1.9435 -1.9434 k = 0.2973 0.2973-0.0000 ( 4807 PWs) bands (ev): -14.1540 -14.1540 -14.0612 -14.0612 -13.2174 -13.2174 -13.1713 -13.1713 -3.5442 -3.5442 -3.4443 -3.4443 -3.2717 -3.2717 -3.0106 -3.0106 -2.5992 -2.5992 -2.4999 -2.4999 -2.3687 -2.3687 -2.1022 -2.1022 -2.0590 -2.0590 -2.0539 -2.0539 -1.9327 -1.9327 k = 0.2838 0.2838-0.0000 ( 4811 PWs) bands (ev): -14.1624 -14.1624 -14.0597 -14.0597 -13.2147 -13.2147 -13.1640 -13.1640 -3.5770 -3.5770 -3.4838 -3.4838 -3.2744 -3.2744 -3.0275 -3.0275 -2.5925 -2.5925 -2.4662 -2.4662 -2.3604 -2.3604 -2.0779 -2.0779 -2.0539 -2.0539 -2.0459 -2.0459 -1.9217 -1.9217 k = 0.2703 0.2703-0.0000 ( 4819 PWs) bands (ev): -14.1709 -14.1709 -14.0581 -14.0581 -13.2119 -13.2119 -13.1567 -13.1567 -3.6091 -3.6091 -3.5225 -3.5225 -3.2761 -3.2761 -3.0439 -3.0439 -2.5866 -2.5866 -2.4338 -2.4338 -2.3525 -2.3525 -2.0665 -2.0665 -2.0487 -2.0487 -2.0244 -2.0244 -1.9106 -1.9106 k = 0.2568 0.2568-0.0000 ( 4819 PWs) bands (ev): -14.1794 -14.1794 -14.0565 -14.0565 -13.2090 -13.2090 -13.1494 -13.1494 -3.6403 -3.6403 -3.5602 -3.5602 -3.2769 -3.2769 -3.0599 -3.0599 -2.5815 -2.5815 -2.4032 -2.4032 -2.3449 -2.3449 -2.0604 -2.0604 -2.0437 -2.0437 -1.9961 -1.9961 -1.8995 -1.8995 k = 0.2432 0.2432-0.0000 ( 4811 PWs) bands (ev): -14.1877 -14.1877 -14.0549 -14.0549 -13.2062 -13.2062 -13.1423 -13.1423 -3.6706 -3.6706 -3.5968 -3.5968 -3.2768 -3.2768 -3.0754 -3.0754 -2.5770 -2.5770 -2.3751 -2.3751 -2.3377 -2.3377 -2.0544 -2.0544 -2.0381 -2.0381 -1.9669 -1.9669 -1.8884 -1.8884 k = 0.2297 0.2297-0.0000 ( 4813 PWs) bands (ev): -14.1959 -14.1959 -14.0533 -14.0533 -13.2033 -13.2033 -13.1353 -13.1353 -3.6997 -3.6997 -3.6321 -3.6321 -3.2759 -3.2759 -3.0904 -3.0904 -2.5732 -2.5732 -2.3503 -2.3503 -2.3308 -2.3308 -2.0476 -2.0476 -2.0312 -2.0312 -1.9383 -1.9383 -1.8775 -1.8775 k = 0.2162 0.2162-0.0000 ( 4815 PWs) bands (ev): -14.2039 -14.2039 -14.0517 -14.0517 -13.2005 -13.2005 -13.1285 -13.1285 -3.7278 -3.7278 -3.6660 -3.6660 -3.2744 -3.2744 -3.1047 -3.1047 -2.5699 -2.5699 -2.3303 -2.3303 -2.3229 -2.3229 -2.0405 -2.0405 -2.0217 -2.0217 -1.9105 -1.9105 -1.8668 -1.8668 k = 0.2027 0.2027-0.0000 ( 4811 PWs) bands (ev): -14.2116 -14.2116 -14.0502 -14.0502 -13.1977 -13.1977 -13.1219 -13.1219 -3.7546 -3.7546 -3.6984 -3.6984 -3.2722 -3.2722 -3.1182 -3.1182 -2.5670 -2.5670 -2.3204 -2.3204 -2.3092 -2.3092 -2.0338 -2.0338 -2.0088 -2.0088 -1.8839 -1.8839 -1.8563 -1.8563 k = 0.1892 0.1892-0.0000 ( 4807 PWs) bands (ev): -14.2190 -14.2190 -14.0486 -14.0486 -13.1949 -13.1949 -13.1157 -13.1157 -3.7801 -3.7801 -3.7292 -3.7292 -3.2696 -3.2696 -3.1311 -3.1311 -2.5645 -2.5645 -2.3145 -2.3145 -2.2957 -2.2957 -2.0278 -2.0278 -1.9925 -1.9925 -1.8587 -1.8587 -1.8461 -1.8461 k = 0.1757 0.1757-0.0000 ( 4809 PWs) bands (ev): -14.2261 -14.2261 -14.0472 -14.0472 -13.1923 -13.1923 -13.1097 -13.1097 -3.8042 -3.8042 -3.7582 -3.7582 -3.2666 -3.2666 -3.1431 -3.1431 -2.5624 -2.5624 -2.3093 -2.3093 -2.2853 -2.2853 -2.0223 -2.0223 -1.9736 -1.9736 -1.8377 -1.8377 -1.8334 -1.8334 k = 0.1622 0.1622-0.0000 ( 4813 PWs) bands (ev): -14.2328 -14.2328 -14.0458 -14.0458 -13.1898 -13.1898 -13.1040 -13.1040 -3.8269 -3.8269 -3.7854 -3.7854 -3.2634 -3.2634 -3.1543 -3.1543 -2.5606 -2.5606 -2.3045 -2.3045 -2.2779 -2.2779 -2.0171 -2.0171 -1.9528 -1.9528 -1.8276 -1.8276 -1.8117 -1.8117 k = 0.1486 0.1486-0.0000 ( 4805 PWs) bands (ev): -14.2391 -14.2391 -14.0444 -14.0444 -13.1874 -13.1874 -13.0987 -13.0987 -3.8482 -3.8482 -3.8105 -3.8105 -3.2600 -3.2600 -3.1646 -3.1646 -2.5591 -2.5591 -2.3001 -2.3001 -2.2729 -2.2729 -2.0120 -2.0120 -1.9311 -1.9311 -1.8187 -1.8187 -1.7908 -1.7908 k = 0.1351 0.1351-0.0000 ( 4795 PWs) bands (ev): -14.2449 -14.2449 -14.0432 -14.0432 -13.1851 -13.1851 -13.0938 -13.0938 -3.8679 -3.8679 -3.8337 -3.8337 -3.2566 -3.2566 -3.1739 -3.1739 -2.5579 -2.5579 -2.2962 -2.2962 -2.2698 -2.2698 -2.0072 -2.0072 -1.9091 -1.9091 -1.8104 -1.8104 -1.7715 -1.7715 k = 0.1216 0.1216-0.0000 ( 4791 PWs) bands (ev): -14.2503 -14.2503 -14.0420 -14.0420 -13.1830 -13.1830 -13.0893 -13.0893 -3.8860 -3.8860 -3.8547 -3.8547 -3.2535 -3.2535 -3.1821 -3.1821 -2.5569 -2.5569 -2.2926 -2.2926 -2.2682 -2.2682 -2.0027 -2.0027 -1.8877 -1.8877 -1.8026 -1.8026 -1.7539 -1.7539 k = 0.1081 0.1081-0.0000 ( 4795 PWs) bands (ev): -14.2552 -14.2552 -14.0409 -14.0409 -13.1811 -13.1811 -13.0853 -13.0853 -3.9025 -3.9025 -3.8735 -3.8735 -3.2506 -3.2506 -3.1893 -3.1893 -2.5560 -2.5560 -2.2894 -2.2894 -2.2675 -2.2675 -1.9984 -1.9984 -1.8674 -1.8674 -1.7953 -1.7953 -1.7382 -1.7382 k = 0.0946 0.0946-0.0000 ( 4785 PWs) bands (ev): -14.2596 -14.2596 -14.0400 -14.0400 -13.1794 -13.1794 -13.0816 -13.0816 -3.9173 -3.9173 -3.8901 -3.8901 -3.2482 -3.2482 -3.1952 -3.1952 -2.5553 -2.5553 -2.2866 -2.2866 -2.2675 -2.2675 -1.9945 -1.9945 -1.8489 -1.8489 -1.7883 -1.7883 -1.7243 -1.7243 k = 0.0811 0.0811-0.0000 ( 4781 PWs) bands (ev): -14.2634 -14.2634 -14.0391 -14.0391 -13.1778 -13.1778 -13.0785 -13.0785 -3.9304 -3.9304 -3.9045 -3.9045 -3.2464 -3.2464 -3.1999 -3.1999 -2.5548 -2.5548 -2.2842 -2.2842 -2.2680 -2.2680 -1.9910 -1.9910 -1.8325 -1.8325 -1.7818 -1.7818 -1.7124 -1.7124 k = 0.0676 0.0676-0.0000 ( 4771 PWs) bands (ev): -14.2667 -14.2667 -14.0384 -14.0384 -13.1765 -13.1765 -13.0757 -13.0757 -3.9416 -3.9416 -3.9165 -3.9165 -3.2453 -3.2453 -3.2033 -3.2033 -2.5543 -2.5543 -2.2821 -2.2821 -2.2687 -2.2687 -1.9879 -1.9879 -1.8188 -1.8188 -1.7756 -1.7756 -1.7026 -1.7026 k = 0.0541 0.0541-0.0000 ( 4773 PWs) bands (ev): -14.2694 -14.2694 -14.0378 -14.0378 -13.1754 -13.1754 -13.0735 -13.0735 -3.9510 -3.9510 -3.9263 -3.9263 -3.2448 -3.2448 -3.2057 -3.2057 -2.5540 -2.5540 -2.2804 -2.2804 -2.2695 -2.2695 -1.9853 -1.9853 -1.8080 -1.8080 -1.7698 -1.7698 -1.6950 -1.6950 k = 0.0405 0.0405-0.0000 ( 4759 PWs) bands (ev): -14.2715 -14.2715 -14.0373 -14.0373 -13.1746 -13.1746 -13.0718 -13.0718 -3.9583 -3.9583 -3.9339 -3.9339 -3.2448 -3.2448 -3.2071 -3.2071 -2.5538 -2.5538 -2.2790 -2.2790 -2.2702 -2.2702 -1.9832 -1.9832 -1.8001 -1.8001 -1.7645 -1.7645 -1.6896 -1.6896 k = 0.0270 0.0270-0.0000 ( 4753 PWs) bands (ev): -14.2730 -14.2730 -14.0370 -14.0370 -13.1739 -13.1739 -13.0705 -13.0705 -3.9636 -3.9636 -3.9393 -3.9393 -3.2450 -3.2450 -3.2078 -3.2078 -2.5536 -2.5536 -2.2781 -2.2781 -2.2708 -2.2708 -1.9817 -1.9817 -1.7947 -1.7947 -1.7602 -1.7602 -1.6861 -1.6861 k = 0.0135 0.0135-0.0000 ( 4749 PWs) bands (ev): -14.2739 -14.2739 -14.0368 -14.0368 -13.1736 -13.1736 -13.0698 -13.0698 -3.9668 -3.9668 -3.9426 -3.9426 -3.2452 -3.2452 -3.2081 -3.2081 -2.5535 -2.5535 -2.2775 -2.2775 -2.2712 -2.2712 -1.9808 -1.9808 -1.7917 -1.7917 -1.7573 -1.7573 -1.6842 -1.6840 k = 0.0000 0.0000 0.0000 ( 4747 PWs) bands (ev): -14.2742 -14.2742 -14.0367 -14.0367 -13.1734 -13.1734 -13.0695 -13.0695 -3.9679 -3.9679 -3.9437 -3.9437 -3.2453 -3.2453 -3.2082 -3.2082 -2.5535 -2.5535 -2.2773 -2.2773 -2.2713 -2.2713 -1.9805 -1.9805 -1.7908 -1.7908 -1.7564 -1.7564 -1.6836 -1.6836 k = 0.0000 0.0000 0.0000 ( 4747 PWs) bands (ev): -14.2742 -14.2742 -14.0367 -14.0367 -13.1734 -13.1734 -13.0695 -13.0695 -3.9679 -3.9679 -3.9437 -3.9437 -3.2453 -3.2453 -3.2082 -3.2082 -2.5535 -2.5535 -2.2773 -2.2773 -2.2713 -2.2713 -1.9805 -1.9805 -1.7908 -1.7908 -1.7564 -1.7564 -1.6836 -1.6836 k = 0.0000 0.0000 0.0187 ( 4756 PWs) bands (ev): -14.2740 -14.2740 -14.0366 -14.0366 -13.1734 -13.1734 -13.0694 -13.0694 -3.9673 -3.9673 -3.9431 -3.9431 -3.2450 -3.2450 -3.2080 -3.2080 -2.5548 -2.5548 -2.2781 -2.2781 -2.2729 -2.2729 -1.9822 -1.9822 -1.7914 -1.7914 -1.7570 -1.7570 -1.6838 -1.6838 k = 0.0000 0.0000 0.0375 ( 4756 PWs) bands (ev): -14.2733 -14.2733 -14.0364 -14.0364 -13.1731 -13.1731 -13.0691 -13.0691 -3.9655 -3.9655 -3.9412 -3.9412 -3.2442 -3.2442 -3.2071 -3.2071 -2.5587 -2.5587 -2.2803 -2.2803 -2.2775 -2.2775 -1.9870 -1.9870 -1.7931 -1.7931 -1.7587 -1.7587 -1.6842 -1.6842 k = 0.0000 0.0000 0.0562 ( 4760 PWs) bands (ev): -14.2723 -14.2723 -14.0361 -14.0361 -13.1727 -13.1727 -13.0685 -13.0685 -3.9625 -3.9625 -3.9382 -3.9382 -3.2428 -3.2428 -3.2057 -3.2057 -2.5652 -2.5652 -2.2851 -2.2851 -2.2840 -2.2840 -1.9950 -1.9950 -1.7960 -1.7960 -1.7617 -1.7617 -1.6850 -1.6850 k = 0.0000 0.0000 0.0750 ( 4764 PWs) bands (ev): -14.2708 -14.2708 -14.0356 -14.0356 -13.1722 -13.1722 -13.0678 -13.0678 -3.9583 -3.9583 -3.9340 -3.9340 -3.2409 -3.2409 -3.2038 -3.2038 -2.5742 -2.5742 -2.2957 -2.2957 -2.2890 -2.2890 -2.0061 -2.0061 -1.7999 -1.7999 -1.7657 -1.7657 -1.6860 -1.6860 k = 0.0000 0.0000 0.0937 ( 4772 PWs) bands (ev): -14.2689 -14.2689 -14.0350 -14.0350 -13.1715 -13.1715 -13.0668 -13.0668 -3.9529 -3.9529 -3.9286 -3.9286 -3.2385 -3.2385 -3.2014 -3.2014 -2.5857 -2.5857 -2.3093 -2.3093 -2.2955 -2.2955 -2.0200 -2.0200 -1.8049 -1.8049 -1.7708 -1.7708 -1.6875 -1.6874 k = 0.0000 0.0000 0.1125 ( 4772 PWs) bands (ev): -14.2667 -14.2667 -14.0343 -14.0343 -13.1707 -13.1707 -13.0655 -13.0655 -3.9463 -3.9463 -3.9220 -3.9220 -3.2356 -3.2356 -3.1985 -3.1985 -2.5997 -2.5997 -2.3256 -2.3256 -2.3032 -2.3032 -2.0365 -2.0365 -1.8109 -1.8109 -1.7770 -1.7770 -1.6893 -1.6893 k = 0.0000 0.0000 0.1312 ( 4792 PWs) bands (ev): -14.2640 -14.2640 -14.0334 -14.0334 -13.1698 -13.1698 -13.0641 -13.0641 -3.9386 -3.9386 -3.9143 -3.9143 -3.2323 -3.2323 -3.1950 -3.1950 -2.6160 -2.6160 -2.3448 -2.3448 -2.3123 -2.3123 -2.0555 -2.0555 -1.8178 -1.8178 -1.7841 -1.7841 -1.6914 -1.6914 k = 0.0000 0.0000 0.1499 ( 4792 PWs) bands (ev): -14.2610 -14.2610 -14.0324 -14.0324 -13.1688 -13.1688 -13.0624 -13.0624 -3.9298 -3.9298 -3.9054 -3.9054 -3.2285 -3.2285 -3.1912 -3.1912 -2.6345 -2.6345 -2.3665 -2.3665 -2.3226 -2.3226 -2.0766 -2.0766 -1.8256 -1.8256 -1.7922 -1.7922 -1.6939 -1.6938 k = 0.0000 0.0000 0.1687 ( 4816 PWs) bands (ev): -14.2576 -14.2576 -14.0313 -14.0313 -13.1677 -13.1677 -13.0605 -13.0605 -3.9198 -3.9198 -3.8954 -3.8954 -3.2242 -3.2242 -3.1868 -3.1868 -2.6552 -2.6552 -2.3909 -2.3909 -2.3341 -2.3341 -2.0995 -2.0995 -1.8343 -1.8343 -1.8011 -1.8011 -1.6969 -1.6969 k = 0.0000 0.0000 0.1874 ( 4796 PWs) bands (ev): -14.2539 -14.2539 -14.0301 -14.0301 -13.1665 -13.1665 -13.0584 -13.0584 -3.9087 -3.9087 -3.8843 -3.8843 -3.2196 -3.2196 -3.1821 -3.1821 -2.6779 -2.6779 -2.4176 -2.4176 -2.3464 -2.3464 -2.1238 -2.1238 -1.8437 -1.8436 -1.8108 -1.8108 -1.7001 -1.7000 k = 0.0000 0.0000 0.2062 ( 4804 PWs) bands (ev): -14.2499 -14.2499 -14.0288 -14.0288 -13.1653 -13.1653 -13.0560 -13.0560 -3.8965 -3.8965 -3.8720 -3.8720 -3.2147 -3.2147 -3.1771 -3.1771 -2.7024 -2.7024 -2.4465 -2.4465 -2.3597 -2.3597 -2.1493 -2.1493 -1.8539 -1.8539 -1.8214 -1.8214 -1.7038 -1.7038 k = 0.0000 0.0000 0.2249 ( 4804 PWs) bands (ev): -14.2456 -14.2456 -14.0275 -14.0275 -13.1641 -13.1641 -13.0534 -13.0534 -3.8833 -3.8833 -3.8588 -3.8588 -3.2095 -3.2095 -3.1718 -3.1718 -2.7286 -2.7286 -2.4776 -2.4776 -2.3740 -2.3740 -2.1756 -2.1756 -1.8648 -1.8648 -1.8326 -1.8326 -1.7078 -1.7078 k = 0.0000 0.0000 0.2436 ( 4804 PWs) bands (ev): -14.2410 -14.2410 -14.0260 -14.0260 -13.1628 -13.1628 -13.0507 -13.0507 -3.8690 -3.8690 -3.8445 -3.8445 -3.2040 -3.2040 -3.1662 -3.1662 -2.7563 -2.7563 -2.5107 -2.5107 -2.3890 -2.3890 -2.2024 -2.2024 -1.8763 -1.8763 -1.8445 -1.8445 -1.7122 -1.7122 k = 0.0000 0.0000 0.2624 ( 4804 PWs) bands (ev): -14.2361 -14.2361 -14.0244 -14.0244 -13.1616 -13.1616 -13.0477 -13.0477 -3.8538 -3.8538 -3.8292 -3.8292 -3.1984 -3.1984 -3.1604 -3.1604 -2.7853 -2.7853 -2.5454 -2.5454 -2.4047 -2.4047 -2.2295 -2.2295 -1.8885 -1.8885 -1.8570 -1.8570 -1.7170 -1.7170 k = 0.0000 0.0000 0.2811 ( 4792 PWs) bands (ev): -14.2311 -14.2311 -14.0228 -14.0228 -13.1603 -13.1603 -13.0445 -13.0445 -3.8376 -3.8376 -3.8130 -3.8130 -3.1926 -3.1926 -3.1544 -3.1544 -2.8154 -2.8154 -2.5816 -2.5816 -2.4209 -2.4209 -2.2566 -2.2566 -1.9012 -1.9012 -1.8701 -1.8701 -1.7221 -1.7221 k = 0.0000 0.0000 0.2999 ( 4800 PWs) bands (ev): -14.2258 -14.2258 -14.0212 -14.0212 -13.1592 -13.1592 -13.0412 -13.0412 -3.8205 -3.8205 -3.7958 -3.7958 -3.1868 -3.1868 -3.1484 -3.1484 -2.8463 -2.8463 -2.6192 -2.6192 -2.4375 -2.4375 -2.2836 -2.2836 -1.9144 -1.9144 -1.8837 -1.8837 -1.7275 -1.7275 k = 0.0000 0.0000 0.3186 ( 4800 PWs) bands (ev): -14.2204 -14.2204 -14.0195 -14.0195 -13.1580 -13.1580 -13.0377 -13.0377 -3.8026 -3.8026 -3.7778 -3.7778 -3.1810 -3.1810 -3.1424 -3.1424 -2.8778 -2.8778 -2.6577 -2.6577 -2.4545 -2.4545 -2.3104 -2.3104 -1.9280 -1.9280 -1.8976 -1.8976 -1.7332 -1.7332 k = 0.0000 0.0000 0.3374 ( 4800 PWs) bands (ev): -14.2148 -14.2148 -14.0177 -14.0177 -13.1570 -13.1570 -13.0341 -13.0341 -3.7838 -3.7838 -3.7590 -3.7590 -3.1753 -3.1753 -3.1364 -3.1364 -2.9097 -2.9097 -2.6969 -2.6969 -2.4718 -2.4718 -2.3367 -2.3367 -1.9421 -1.9421 -1.9120 -1.9120 -1.7393 -1.7393 k = 0.0000 0.0000 0.3561 ( 4804 PWs) bands (ev): -14.2092 -14.2092 -14.0160 -14.0160 -13.1559 -13.1559 -13.0303 -13.0303 -3.7643 -3.7643 -3.7394 -3.7394 -3.1699 -3.1699 -3.1306 -3.1306 -2.9417 -2.9417 -2.7366 -2.7366 -2.4891 -2.4891 -2.3624 -2.3624 -1.9564 -1.9564 -1.9267 -1.9267 -1.7456 -1.7456 k = 0.0000 0.0000 0.3748 ( 4796 PWs) bands (ev): -14.2035 -14.2035 -14.0142 -14.0142 -13.1550 -13.1550 -13.0265 -13.0265 -3.7441 -3.7441 -3.7191 -3.7191 -3.1646 -3.1646 -3.1250 -3.1250 -2.9736 -2.9736 -2.7765 -2.7765 -2.5066 -2.5066 -2.3873 -2.3873 -1.9709 -1.9709 -1.9415 -1.9415 -1.7522 -1.7521 k = 0.0000 0.0000 0.3936 ( 4808 PWs) bands (ev): -14.1978 -14.1978 -14.0124 -14.0124 -13.1541 -13.1541 -13.0226 -13.0226 -3.7232 -3.7232 -3.6982 -3.6982 -3.1599 -3.1599 -3.1198 -3.1198 -3.0053 -3.0053 -2.8163 -2.8163 -2.5239 -2.5239 -2.4116 -2.4116 -1.9856 -1.9856 -1.9565 -1.9565 -1.7589 -1.7589 k = 0.0000 0.0000 0.4123 ( 4796 PWs) bands (ev): -14.1920 -14.1920 -14.0106 -14.0106 -13.1533 -13.1533 -13.0186 -13.0186 -3.7018 -3.7018 -3.6767 -3.6767 -3.1556 -3.1556 -3.1150 -3.1150 -3.0363 -3.0363 -2.8557 -2.8557 -2.5408 -2.5408 -2.4351 -2.4351 -2.0004 -2.0004 -1.9715 -1.9715 -1.7658 -1.7658 k = 0.0000 0.0000 0.4311 ( 4800 PWs) bands (ev): -14.1863 -14.1863 -14.0089 -14.0089 -13.1526 -13.1526 -13.0147 -13.0147 -3.6798 -3.6798 -3.6546 -3.6546 -3.1520 -3.1520 -3.1106 -3.1106 -3.0666 -3.0666 -2.8944 -2.8944 -2.5575 -2.5575 -2.4579 -2.4579 -2.0151 -2.0151 -1.9865 -1.9865 -1.7728 -1.7728 k = 0.0000 0.0000 0.4498 ( 4808 PWs) bands (ev): -14.1807 -14.1807 -14.0072 -14.0072 -13.1520 -13.1520 -13.0107 -13.0107 -3.6574 -3.6574 -3.6322 -3.6322 -3.1492 -3.1492 -3.1069 -3.1069 -3.0959 -3.0959 -2.9321 -2.9321 -2.5739 -2.5739 -2.4796 -2.4796 -2.0296 -2.0296 -2.0013 -2.0013 -1.7799 -1.7799 k = 0.0000 0.0000 0.4686 ( 4808 PWs) bands (ev): -14.1752 -14.1752 -14.0055 -14.0055 -13.1514 -13.1514 -13.0069 -13.0069 -3.6347 -3.6347 -3.6094 -3.6094 -3.1478 -3.1478 -3.1238 -3.1238 -3.1039 -3.1039 -2.9686 -2.9686 -2.5898 -2.5898 -2.5003 -2.5003 -2.0439 -2.0439 -2.0158 -2.0158 -1.7870 -1.7869 k = 0.0000 0.0000 0.4873 ( 4808 PWs) bands (ev): -14.1699 -14.1699 -14.0039 -14.0039 -13.1509 -13.1509 -13.0031 -13.0031 -3.6118 -3.6118 -3.5864 -3.5864 -3.1538 -3.1538 -3.1441 -3.1441 -3.1017 -3.1017 -3.0034 -3.0034 -2.6051 -2.6051 -2.5200 -2.5200 -2.0578 -2.0578 -2.0299 -2.0299 -1.7940 -1.7940 k = 0.0000 0.0000 0.5060 ( 4800 PWs) bands (ev): -14.1647 -14.1647 -14.0023 -14.0023 -13.1505 -13.1505 -12.9994 -12.9994 -3.5887 -3.5887 -3.5632 -3.5632 -3.1775 -3.1775 -3.1468 -3.1468 -3.1003 -3.1003 -3.0361 -3.0361 -2.6197 -2.6197 -2.5385 -2.5385 -2.0713 -2.0713 -2.0436 -2.0436 -1.8010 -1.8010 k = 0.0000 0.0000 0.5248 ( 4808 PWs) bands (ev): -14.1598 -14.1598 -14.0008 -14.0008 -13.1501 -13.1501 -12.9958 -12.9958 -3.5656 -3.5656 -3.5400 -3.5400 -3.2011 -3.2011 -3.1504 -3.1504 -3.0999 -3.0999 -3.0657 -3.0657 -2.6336 -2.6336 -2.5559 -2.5559 -2.0842 -2.0842 -2.0567 -2.0567 -1.8078 -1.8078 k = 0.0000 0.0000 0.5435 ( 4800 PWs) bands (ev): -14.1551 -14.1551 -13.9994 -13.9994 -13.1498 -13.1498 -12.9924 -12.9924 -3.5426 -3.5426 -3.5169 -3.5169 -3.2231 -3.2231 -3.1575 -3.1575 -3.1005 -3.1005 -3.0910 -3.0910 -2.6466 -2.6466 -2.5722 -2.5722 -2.0965 -2.0965 -2.0691 -2.0691 -1.8144 -1.8144 k = 0.0000 0.0000 0.5623 ( 4808 PWs) bands (ev): -14.1507 -14.1507 -13.9981 -13.9981 -13.1496 -13.1496 -12.9892 -12.9892 -3.5199 -3.5199 -3.4940 -3.4940 -3.2433 -3.2433 -3.1696 -3.1696 -3.1103 -3.1103 -3.1021 -3.1021 -2.6589 -2.6589 -2.5871 -2.5871 -2.1079 -2.1079 -2.0807 -2.0807 -1.8207 -1.8206 k = 0.0000 0.0000 0.5810 ( 4808 PWs) bands (ev): -14.1466 -14.1466 -13.9969 -13.9969 -13.1494 -13.1494 -12.9863 -12.9863 -3.4976 -3.4976 -3.4716 -3.4716 -3.2614 -3.2614 -3.1866 -3.1866 -3.1237 -3.1237 -3.1047 -3.1047 -2.6701 -2.6701 -2.6008 -2.6008 -2.1186 -2.1186 -2.0915 -2.0915 -1.8267 -1.8267 k = 0.0000 0.0000 0.5998 ( 4808 PWs) bands (ev): -14.1429 -14.1429 -13.9958 -13.9958 -13.1492 -13.1492 -12.9835 -12.9835 -3.4761 -3.4761 -3.4499 -3.4499 -3.2775 -3.2775 -3.2060 -3.2060 -3.1334 -3.1334 -3.1084 -3.1084 -2.6803 -2.6803 -2.6131 -2.6131 -2.1283 -2.1283 -2.1013 -2.1013 -1.8323 -1.8323 k = 0.0000 0.0000 0.6185 ( 4808 PWs) bands (ev): -14.1395 -14.1395 -13.9948 -13.9948 -13.1491 -13.1491 -12.9811 -12.9811 -3.4554 -3.4554 -3.4290 -3.4290 -3.2915 -3.2915 -3.2255 -3.2255 -3.1416 -3.1416 -3.1129 -3.1129 -2.6894 -2.6894 -2.6241 -2.6241 -2.1370 -2.1370 -2.1101 -2.1101 -1.8375 -1.8374 k = 0.0000 0.0000 0.6372 ( 4788 PWs) bands (ev): -14.1365 -14.1365 -13.9939 -13.9939 -13.1490 -13.1490 -12.9789 -12.9789 -3.4361 -3.4361 -3.4092 -3.4092 -3.3033 -3.3033 -3.2434 -3.2434 -3.1493 -3.1493 -3.1181 -3.1181 -2.6974 -2.6974 -2.6336 -2.6336 -2.1445 -2.1445 -2.1177 -2.1177 -1.8421 -1.8421 k = 0.0000 0.0000 0.6560 ( 4804 PWs) bands (ev): -14.1340 -14.1340 -13.9932 -13.9932 -13.1489 -13.1489 -12.9770 -12.9770 -3.4183 -3.4183 -3.3910 -3.3910 -3.3133 -3.3133 -3.2591 -3.2591 -3.1570 -3.1570 -3.1239 -3.1239 -2.7043 -2.7043 -2.6418 -2.6418 -2.1511 -2.1511 -2.1243 -2.1243 -1.8461 -1.8461 k = 0.0000 0.0000 0.6747 ( 4804 PWs) bands (ev): -14.1318 -14.1318 -13.9925 -13.9925 -13.1489 -13.1489 -12.9755 -12.9755 -3.4027 -3.4027 -3.3748 -3.3748 -3.3215 -3.3215 -3.2717 -3.2717 -3.1645 -3.1645 -3.1298 -3.1298 -2.7099 -2.7099 -2.6486 -2.6486 -2.1565 -2.1565 -2.1298 -2.1298 -1.8494 -1.8494 k = 0.0000 0.0000 0.6935 ( 4788 PWs) bands (ev): -14.1302 -14.1302 -13.9921 -13.9921 -13.1488 -13.1488 -12.9743 -12.9743 -3.3895 -3.3895 -3.3611 -3.3611 -3.3285 -3.3285 -3.2808 -3.2808 -3.1715 -3.1715 -3.1354 -3.1354 -2.7143 -2.7143 -2.6538 -2.6538 -2.1607 -2.1607 -2.1340 -2.1340 -1.8520 -1.8519 k = 0.0000 0.0000 0.7122 ( 4788 PWs) bands (ev): -14.1290 -14.1290 -13.9917 -13.9917 -13.1488 -13.1488 -12.9734 -12.9734 -3.3792 -3.3792 -3.3506 -3.3506 -3.3345 -3.3345 -3.2863 -3.2863 -3.1774 -3.1774 -3.1400 -3.1400 -2.7175 -2.7175 -2.6575 -2.6575 -2.1637 -2.1637 -2.1371 -2.1371 -1.8540 -1.8539 k = 0.0000 0.0000 0.7309 ( 4780 PWs) bands (ev): -14.1283 -14.1283 -13.9915 -13.9915 -13.1488 -13.1488 -12.9728 -12.9728 -3.3723 -3.3723 -3.3439 -3.3439 -3.3391 -3.3391 -3.2889 -3.2889 -3.1813 -3.1813 -3.1432 -3.1432 -2.7194 -2.7194 -2.6598 -2.6598 -2.1655 -2.1655 -2.1388 -2.1388 -1.8552 -1.8551 k = 0.0000 0.0000 0.7497 ( 4784 PWs) bands (ev): -14.1280 -14.1280 -13.9914 -13.9914 -13.1488 -13.1488 -12.9727 -12.9727 -3.3696 -3.3696 -3.3417 -3.3417 -3.3411 -3.3411 -3.2897 -3.2897 -3.1827 -3.1827 -3.1443 -3.1443 -2.7201 -2.7201 -2.6605 -2.6605 -2.1661 -2.1661 -2.1395 -2.1395 -1.8555 -1.8555 k = 0.0000 0.0000 0.7497 ( 4784 PWs) bands (ev): -14.1280 -14.1280 -13.9914 -13.9914 -13.1488 -13.1488 -12.9727 -12.9727 -3.3696 -3.3696 -3.3417 -3.3417 -3.3411 -3.3411 -3.2897 -3.2897 -3.1827 -3.1827 -3.1443 -3.1443 -2.7201 -2.7201 -2.6605 -2.6605 -2.1661 -2.1661 -2.1395 -2.1395 -1.8555 -1.8554 k = 0.0000 0.0185 0.7497 ( 4794 PWs) bands (ev): -14.1279 -14.1279 -13.9915 -13.9915 -13.1487 -13.1487 -12.9729 -12.9729 -3.3860 -3.3860 -3.3542 -3.3542 -3.3130 -3.3130 -3.2896 -3.2896 -3.1823 -3.1823 -3.1443 -3.1443 -2.7190 -2.7190 -2.6616 -2.6616 -2.1656 -2.1656 -2.1389 -2.1389 -1.8555 -1.8555 k = 0.0000 0.0370 0.7497 ( 4788 PWs) bands (ev): -14.1274 -14.1274 -13.9916 -13.9916 -13.1485 -13.1485 -12.9735 -12.9735 -3.4159 -3.4159 -3.3556 -3.3556 -3.3004 -3.3004 -3.2731 -3.2731 -3.1806 -3.1806 -3.1446 -3.1446 -2.7156 -2.7156 -2.6649 -2.6649 -2.1639 -2.1639 -2.1370 -2.1370 -1.8557 -1.8557 k = 0.0000 0.0556 0.7497 ( 4792 PWs) bands (ev): -14.1266 -14.1266 -13.9919 -13.9919 -13.1482 -13.1482 -12.9746 -12.9746 -3.4466 -3.4466 -3.3559 -3.3559 -3.3054 -3.3054 -3.2420 -3.2420 -3.1770 -3.1770 -3.1453 -3.1453 -2.7097 -2.7097 -2.6702 -2.6702 -2.1615 -2.1615 -2.1338 -2.1338 -1.8561 -1.8561 k = 0.0000 0.0741 0.7497 ( 4796 PWs) bands (ev): -14.1255 -14.1255 -13.9923 -13.9923 -13.1477 -13.1477 -12.9761 -12.9761 -3.4763 -3.4763 -3.3563 -3.3563 -3.3130 -3.3130 -3.2158 -3.2158 -3.1671 -3.1671 -3.1467 -3.1467 -2.7015 -2.7015 -2.6771 -2.6771 -2.1588 -2.1588 -2.1289 -2.1289 -1.8570 -1.8570 k = 0.0000 0.0926 0.7497 ( 4798 PWs) bands (ev): -14.1241 -14.1241 -13.9928 -13.9928 -13.1471 -13.1471 -12.9780 -12.9780 -3.5046 -3.5046 -3.3577 -3.3577 -3.3208 -3.3208 -3.2031 -3.2031 -3.1493 -3.1493 -3.1436 -3.1436 -2.6928 -2.6928 -2.6832 -2.6832 -2.1560 -2.1560 -2.1225 -2.1225 -1.8586 -1.8586 k = 0.0000 0.1111 0.7497 ( 4810 PWs) bands (ev): -14.1224 -14.1224 -13.9934 -13.9934 -13.1463 -13.1463 -12.9803 -12.9803 -3.5315 -3.5315 -3.3614 -3.3614 -3.3270 -3.3270 -3.2007 -3.2007 -3.1520 -3.1520 -3.1117 -3.1117 -2.6976 -2.6976 -2.6738 -2.6738 -2.1533 -2.1533 -2.1147 -2.1147 -1.8610 -1.8610 k = 0.0000 0.1296 0.7497 ( 4814 PWs) bands (ev): -14.1204 -14.1204 -13.9942 -13.9942 -13.1454 -13.1454 -12.9829 -12.9829 -3.5568 -3.5568 -3.3684 -3.3684 -3.3302 -3.3302 -3.2030 -3.2030 -3.1556 -3.1556 -3.0772 -3.0772 -2.7071 -2.7071 -2.6571 -2.6571 -2.1506 -2.1506 -2.1060 -2.1060 -1.8643 -1.8643 k = 0.0000 0.1481 0.7497 ( 4818 PWs) bands (ev): -14.1181 -14.1181 -13.9951 -13.9951 -13.1443 -13.1443 -12.9860 -12.9860 -3.5804 -3.5804 -3.3785 -3.3785 -3.3305 -3.3305 -3.2080 -3.2080 -3.1592 -3.1592 -3.0435 -3.0435 -2.7162 -2.7162 -2.6372 -2.6372 -2.1478 -2.1478 -2.0967 -2.0967 -1.8685 -1.8685 k = 0.0000 0.1667 0.7497 ( 4808 PWs) bands (ev): -14.1156 -14.1156 -13.9961 -13.9961 -13.1430 -13.1430 -12.9894 -12.9894 -3.6022 -3.6022 -3.3904 -3.3904 -3.3290 -3.3290 -3.2150 -3.2150 -3.1628 -3.1628 -3.0124 -3.0124 -2.7231 -2.7231 -2.6146 -2.6146 -2.1449 -2.1449 -2.0874 -2.0874 -1.8735 -1.8735 k = 0.0000 0.1852 0.7497 ( 4800 PWs) bands (ev): -14.1128 -14.1128 -13.9973 -13.9973 -13.1415 -13.1415 -12.9931 -12.9931 -3.6222 -3.6222 -3.4035 -3.4035 -3.3264 -3.3264 -3.2236 -3.2236 -3.1661 -3.1661 -2.9863 -2.9863 -2.7256 -2.7256 -2.5897 -2.5897 -2.1418 -2.1418 -2.0784 -2.0784 -1.8793 -1.8793 k = 0.0000 0.2037 0.7497 ( 4800 PWs) bands (ev): -14.1098 -14.1098 -13.9986 -13.9986 -13.1399 -13.1399 -12.9971 -12.9971 -3.6404 -3.6404 -3.4175 -3.4175 -3.3231 -3.3231 -3.2330 -3.2330 -3.1692 -3.1692 -2.9677 -2.9677 -2.7214 -2.7214 -2.5627 -2.5627 -2.1384 -2.1384 -2.0701 -2.0701 -1.8857 -1.8857 k = 0.0000 0.2222 0.7497 ( 4796 PWs) bands (ev): -14.1065 -14.1065 -14.0001 -14.0001 -13.1380 -13.1380 -13.0015 -13.0015 -3.6567 -3.6567 -3.4322 -3.4322 -3.3192 -3.3192 -3.2425 -3.2425 -3.1721 -3.1721 -2.9582 -2.9582 -2.7087 -2.7087 -2.5341 -2.5341 -2.1348 -2.1348 -2.0627 -2.0627 -1.8928 -1.8928 k = 0.0000 0.2407 0.7497 ( 4784 PWs) bands (ev): -14.1030 -14.1030 -14.0018 -14.0018 -13.1359 -13.1359 -13.0060 -13.0060 -3.6711 -3.6711 -3.4476 -3.4476 -3.3149 -3.3149 -3.2516 -3.2516 -3.1750 -3.1750 -2.9579 -2.9579 -2.6873 -2.6873 -2.5041 -2.5041 -2.1308 -2.1308 -2.0566 -2.0566 -1.9003 -1.9003 k = 0.0000 0.2593 0.7497 ( 4784 PWs) bands (ev): -14.0994 -14.0994 -14.0037 -14.0037 -13.1336 -13.1336 -13.0109 -13.0109 -3.6836 -3.6836 -3.4638 -3.4638 -3.3103 -3.3103 -3.2595 -3.2595 -3.1780 -3.1780 -2.9651 -2.9651 -2.6590 -2.6590 -2.4730 -2.4730 -2.1265 -2.1265 -2.0520 -2.0520 -1.9084 -1.9084 k = 0.0000 0.2778 0.7497 ( 4800 PWs) bands (ev): -14.0956 -14.0956 -14.0057 -14.0057 -13.1311 -13.1311 -13.0159 -13.0159 -3.6942 -3.6942 -3.4806 -3.4806 -3.3055 -3.3055 -3.2660 -3.2660 -3.1811 -3.1811 -2.9776 -2.9776 -2.6261 -2.6261 -2.4411 -2.4411 -2.1219 -2.1219 -2.0492 -2.0492 -1.9169 -1.9169 k = 0.0000 0.2963 0.7497 ( 4810 PWs) bands (ev): -14.0916 -14.0916 -14.0079 -14.0079 -13.1283 -13.1283 -13.0211 -13.0211 -3.7028 -3.7028 -3.4981 -3.4981 -3.3007 -3.3007 -3.2707 -3.2707 -3.1843 -3.1843 -2.9934 -2.9934 -2.5903 -2.5903 -2.4086 -2.4086 -2.1170 -2.1170 -2.0481 -2.0481 -1.9258 -1.9258 k = 0.0000 0.3148 0.7497 ( 4806 PWs) bands (ev): -14.0875 -14.0875 -14.0103 -14.0103 -13.1253 -13.1253 -13.0265 -13.0265 -3.7096 -3.7096 -3.5159 -3.5159 -3.2958 -3.2958 -3.2733 -3.2733 -3.1877 -3.1877 -3.0114 -3.0114 -2.5530 -2.5530 -2.3759 -2.3759 -2.1118 -2.1118 -2.0488 -2.0488 -1.9350 -1.9350 k = 0.0000 0.3333 0.7497 ( 4810 PWs) bands (ev): -14.0833 -14.0833 -14.0129 -14.0129 -13.1221 -13.1221 -13.0320 -13.0320 -3.7144 -3.7144 -3.5341 -3.5341 -3.2911 -3.2911 -3.2736 -3.2736 -3.1913 -3.1913 -3.0307 -3.0307 -2.5150 -2.5150 -2.3431 -2.3431 -2.1064 -2.1064 -2.0514 -2.0514 -1.9444 -1.9444 k = 0.0000 0.3519 0.7497 ( 4822 PWs) bands (ev): -14.0790 -14.0790 -14.0157 -14.0157 -13.1186 -13.1186 -13.0376 -13.0376 -3.7174 -3.7174 -3.5523 -3.5523 -3.2867 -3.2867 -3.2716 -3.2716 -3.1950 -3.1950 -3.0506 -3.0506 -2.4770 -2.4770 -2.3106 -2.3106 -2.1010 -2.1010 -2.0555 -2.0555 -1.9541 -1.9541 k = 0.0000 0.3704 0.7497 ( 4818 PWs) bands (ev): -14.0747 -14.0747 -14.0187 -14.0187 -13.1148 -13.1148 -13.0433 -13.0433 -3.7185 -3.7185 -3.5704 -3.5704 -3.2823 -3.2823 -3.2676 -3.2676 -3.1989 -3.1989 -3.0707 -3.0707 -2.4394 -2.4394 -2.2787 -2.2787 -2.0963 -2.0963 -2.0605 -2.0605 -1.9641 -1.9640 k = 0.0000 0.3889 0.7497 ( 4818 PWs) bands (ev): -14.0703 -14.0703 -14.0219 -14.0219 -13.1108 -13.1108 -13.0490 -13.0490 -3.7177 -3.7177 -3.5882 -3.5882 -3.2774 -3.2774 -3.2623 -3.2623 -3.2029 -3.2029 -3.0907 -3.0907 -2.4026 -2.4026 -2.2481 -2.2481 -2.0938 -2.0938 -2.0646 -2.0646 -1.9741 -1.9741 k = 0.0000 0.4074 0.7497 ( 4824 PWs) bands (ev): -14.0659 -14.0659 -14.0252 -14.0252 -13.1066 -13.1066 -13.0547 -13.0547 -3.7152 -3.7152 -3.6054 -3.6054 -3.2720 -3.2720 -3.2561 -3.2561 -3.2069 -3.2069 -3.1102 -3.1102 -2.3670 -2.3670 -2.2196 -2.2196 -2.0958 -2.0958 -2.0646 -2.0646 -1.9844 -1.9844 k = 0.0000 0.4259 0.7497 ( 4836 PWs) bands (ev): -14.0615 -14.0615 -14.0288 -14.0288 -13.1022 -13.1022 -13.0604 -13.0604 -3.7109 -3.7109 -3.6219 -3.6219 -3.2661 -3.2661 -3.2494 -3.2494 -3.2105 -3.2105 -3.1292 -3.1292 -2.3329 -2.3329 -2.1957 -2.1957 -2.1004 -2.1004 -2.0601 -2.0601 -1.9949 -1.9949 k = 0.0000 0.4444 0.7497 ( 4836 PWs) bands (ev): -14.0571 -14.0571 -14.0324 -14.0324 -13.0975 -13.0975 -13.0661 -13.0661 -3.7049 -3.7049 -3.6375 -3.6375 -3.2598 -3.2598 -3.2430 -3.2430 -3.2128 -3.2128 -3.1472 -3.1472 -2.3005 -2.3005 -2.1817 -2.1817 -2.1006 -2.1006 -2.0532 -2.0532 -2.0057 -2.0057 k = 0.0000 0.4630 0.7497 ( 4832 PWs) bands (ev): -14.0528 -14.0528 -14.0363 -14.0363 -13.0927 -13.0927 -13.0716 -13.0716 -3.6973 -3.6973 -3.6520 -3.6520 -3.2536 -3.2536 -3.2390 -3.2390 -3.2116 -3.2116 -3.1642 -3.1642 -2.2702 -2.2702 -2.1829 -2.1829 -2.0899 -2.0899 -2.0448 -2.0448 -2.0175 -2.0175 k = 0.0000 0.4815 0.7497 ( 4824 PWs) bands (ev): -14.0485 -14.0485 -14.0402 -14.0402 -13.0877 -13.0877 -13.0771 -13.0771 -3.6881 -3.6881 -3.6654 -3.6654 -3.2478 -3.2478 -3.2393 -3.2393 -3.2048 -3.2048 -3.1798 -3.1798 -2.2423 -2.2423 -2.1967 -2.1967 -2.0711 -2.0711 -2.0353 -2.0353 -2.0317 -2.0317 k = 0.0000 0.5000 0.7497 ( 4824 PWs) bands (ev): -14.0443 -14.0443 -14.0443 -14.0443 -13.0824 -13.0824 -13.0824 -13.0824 -3.6774 -3.6774 -3.6774 -3.6774 -3.2428 -3.2428 -3.2428 -3.2428 -3.1936 -3.1936 -3.1936 -3.1936 -2.2174 -2.2174 -2.2174 -2.2174 -2.0503 -2.0503 -2.0503 -2.0503 -2.0239 -2.0239 k = 0.0000 0.5000 0.7497 ( 4824 PWs) bands (ev): -14.0443 -14.0443 -14.0443 -14.0443 -13.0824 -13.0824 -13.0824 -13.0824 -3.6774 -3.6774 -3.6774 -3.6774 -3.2428 -3.2428 -3.2428 -3.2428 -3.1936 -3.1936 -3.1936 -3.1936 -2.2174 -2.2174 -2.2174 -2.2174 -2.0503 -2.0503 -2.0503 -2.0503 -2.0239 -2.0239 k = 0.0185 0.5000 0.7497 ( 4824 PWs) bands (ev): -14.0442 -14.0442 -14.0442 -14.0442 -13.0825 -13.0825 -13.0825 -13.0825 -3.6804 -3.6804 -3.6774 -3.6774 -3.2494 -3.2494 -3.2360 -3.2360 -3.1970 -3.1970 -3.1874 -3.1874 -2.2181 -2.2181 -2.2164 -2.2164 -2.0568 -2.0568 -2.0541 -2.0541 -2.0185 -2.0185 k = 0.0370 0.5000 0.7497 ( 4840 PWs) bands (ev): -14.0440 -14.0440 -14.0440 -14.0440 -13.0828 -13.0828 -13.0828 -13.0828 -3.6861 -3.6861 -3.6802 -3.6802 -3.2557 -3.2557 -3.2321 -3.2321 -3.1948 -3.1948 -3.1788 -3.1788 -2.2186 -2.2186 -2.2152 -2.2152 -2.0677 -2.0677 -2.0632 -2.0632 -2.0079 -2.0079 k = 0.0556 0.5000 0.7497 ( 4836 PWs) bands (ev): -14.0437 -14.0437 -14.0437 -14.0437 -13.0832 -13.0832 -13.0832 -13.0832 -3.6941 -3.6941 -3.6857 -3.6857 -3.2623 -3.2623 -3.2345 -3.2345 -3.1840 -3.1840 -3.1671 -3.1671 -2.2189 -2.2189 -2.2137 -2.2137 -2.0795 -2.0795 -2.0733 -2.0733 -1.9959 -1.9959 k = 0.0741 0.5000 0.7497 ( 4836 PWs) bands (ev): -14.0432 -14.0432 -14.0432 -14.0432 -13.0838 -13.0838 -13.0838 -13.0838 -3.7039 -3.7039 -3.6933 -3.6933 -3.2701 -3.2701 -3.2420 -3.2420 -3.1661 -3.1661 -3.1519 -3.1519 -2.2191 -2.2191 -2.2120 -2.2120 -2.0912 -2.0912 -2.0832 -2.0832 -1.9835 -1.9835 k = 0.0926 0.5000 0.7497 ( 4828 PWs) bands (ev): -14.0426 -14.0426 -14.0426 -14.0426 -13.0846 -13.0846 -13.0846 -13.0846 -3.7149 -3.7149 -3.7026 -3.7026 -3.2798 -3.2798 -3.2528 -3.2528 -3.1436 -3.1436 -3.1330 -3.1330 -2.2194 -2.2194 -2.2103 -2.2103 -2.1024 -2.1024 -2.0925 -2.0925 -1.9710 -1.9710 k = 0.1111 0.5000 0.7497 ( 4824 PWs) bands (ev): -14.0419 -14.0419 -14.0419 -14.0419 -13.0855 -13.0855 -13.0855 -13.0855 -3.7267 -3.7267 -3.7129 -3.7129 -3.2915 -3.2915 -3.2658 -3.2658 -3.1179 -3.1179 -3.1106 -3.1106 -2.2198 -2.2198 -2.2086 -2.2086 -2.1128 -2.1128 -2.1009 -2.1009 -1.9587 -1.9587 k = 0.1296 0.5000 0.7497 ( 4836 PWs) bands (ev): -14.0410 -14.0410 -14.0410 -14.0410 -13.0866 -13.0866 -13.0866 -13.0866 -3.7388 -3.7388 -3.7239 -3.7239 -3.3052 -3.3052 -3.2807 -3.2807 -3.0897 -3.0897 -3.0853 -3.0853 -2.2206 -2.2206 -2.2074 -2.2074 -2.1222 -2.1222 -2.1083 -2.1083 -1.9468 -1.9468 k = 0.1481 0.5000 0.7497 ( 4832 PWs) bands (ev): -14.0401 -14.0401 -14.0401 -14.0401 -13.0877 -13.0877 -13.0877 -13.0877 -3.7507 -3.7507 -3.7350 -3.7350 -3.3207 -3.3207 -3.2972 -3.2972 -3.0594 -3.0594 -3.0574 -3.0574 -2.2221 -2.2221 -2.2069 -2.2069 -2.1301 -2.1301 -2.1143 -2.1143 -1.9354 -1.9354 k = 0.1667 0.5000 0.7497 ( 4840 PWs) bands (ev): -14.0391 -14.0391 -14.0391 -14.0391 -13.0890 -13.0890 -13.0890 -13.0890 -3.7623 -3.7623 -3.7460 -3.7460 -3.3378 -3.3378 -3.3152 -3.3152 -3.0275 -3.0275 -3.0275 -3.0275 -2.2245 -2.2245 -2.2079 -2.2079 -2.1359 -2.1359 -2.1188 -2.1188 -1.9247 -1.9247 k = 0.1852 0.5000 0.7497 ( 4848 PWs) bands (ev): -14.0380 -14.0380 -14.0380 -14.0380 -13.0904 -13.0904 -13.0904 -13.0904 -3.7732 -3.7732 -3.7564 -3.7564 -3.3563 -3.3563 -3.3344 -3.3344 -2.9960 -2.9960 -2.9945 -2.9945 -2.2280 -2.2280 -2.2109 -2.2109 -2.1392 -2.1392 -2.1216 -2.1216 -1.9149 -1.9149 k = 0.2037 0.5000 0.7497 ( 4852 PWs) bands (ev): -14.0369 -14.0369 -14.0369 -14.0369 -13.0918 -13.0918 -13.0918 -13.0918 -3.7832 -3.7832 -3.7661 -3.7661 -3.3758 -3.3758 -3.3546 -3.3546 -2.9633 -2.9633 -2.9605 -2.9605 -2.2328 -2.2328 -2.2160 -2.2160 -2.1398 -2.1398 -2.1226 -2.1226 -1.9060 -1.9060 k = 0.2222 0.5000 0.7497 ( 4856 PWs) bands (ev): -14.0357 -14.0357 -14.0357 -14.0357 -13.0933 -13.0933 -13.0933 -13.0933 -3.7922 -3.7922 -3.7749 -3.7749 -3.3962 -3.3962 -3.3755 -3.3755 -2.9297 -2.9297 -2.9259 -2.9259 -2.2389 -2.2389 -2.2233 -2.2233 -2.1378 -2.1378 -2.1218 -2.1218 -1.8982 -1.8982 k = 0.2407 0.5000 0.7497 ( 4864 PWs) bands (ev): -14.0344 -14.0344 -14.0344 -14.0344 -13.0949 -13.0949 -13.0949 -13.0949 -3.8001 -3.8001 -3.7827 -3.7827 -3.4172 -3.4172 -3.3970 -3.3970 -2.8955 -2.8955 -2.8909 -2.8909 -2.2463 -2.2463 -2.2322 -2.2322 -2.1338 -2.1338 -2.1194 -2.1194 -1.8917 -1.8916 k = 0.2593 0.5000 0.7497 ( 4864 PWs) bands (ev): -14.0332 -14.0332 -14.0332 -14.0332 -13.0964 -13.0964 -13.0964 -13.0964 -3.8068 -3.8068 -3.7893 -3.7893 -3.4386 -3.4386 -3.4188 -3.4188 -2.8609 -2.8609 -2.8558 -2.8558 -2.2549 -2.2549 -2.2425 -2.2425 -2.1281 -2.1281 -2.1155 -2.1155 -1.8863 -1.8863 k = 0.2778 0.5000 0.7497 ( 4856 PWs) bands (ev): -14.0320 -14.0320 -14.0320 -14.0320 -13.0980 -13.0980 -13.0980 -13.0980 -3.8122 -3.8122 -3.7948 -3.7948 -3.4601 -3.4601 -3.4408 -3.4408 -2.8263 -2.8263 -2.8208 -2.8208 -2.2645 -2.2645 -2.2537 -2.2537 -2.1212 -2.1212 -2.1103 -2.1103 -1.8822 -1.8820 k = 0.2963 0.5000 0.7497 ( 4848 PWs) bands (ev): -14.0308 -14.0308 -14.0308 -14.0308 -13.0995 -13.0995 -13.0995 -13.0995 -3.8162 -3.8162 -3.7991 -3.7991 -3.4815 -3.4815 -3.4627 -3.4627 -2.7918 -2.7918 -2.7861 -2.7861 -2.2751 -2.2751 -2.2658 -2.2658 -2.1134 -2.1134 -2.1041 -2.1041 -1.8796 -1.8796 k = 0.3148 0.5000 0.7497 ( 4848 PWs) bands (ev): -14.0296 -14.0296 -14.0296 -14.0296 -13.1010 -13.1010 -13.1010 -13.1010 -3.8190 -3.8190 -3.8021 -3.8021 -3.5025 -3.5025 -3.4842 -3.4842 -2.7577 -2.7577 -2.7520 -2.7520 -2.2866 -2.2866 -2.2787 -2.2787 -2.1048 -2.1048 -2.0970 -2.0970 -1.8782 -1.8781 k = 0.3333 0.5000 0.7497 ( 4844 PWs) bands (ev): -14.0285 -14.0285 -14.0285 -14.0285 -13.1024 -13.1024 -13.1024 -13.1024 -3.8205 -3.8205 -3.8040 -3.8040 -3.5230 -3.5230 -3.5053 -3.5053 -2.7242 -2.7242 -2.7185 -2.7185 -2.2990 -2.2990 -2.2923 -2.2923 -2.0956 -2.0956 -2.0891 -2.0891 -1.8781 -1.8781 k = 0.3519 0.5000 0.7497 ( 4832 PWs) bands (ev): -14.0274 -14.0274 -14.0274 -14.0274 -13.1037 -13.1037 -13.1037 -13.1037 -3.8208 -3.8208 -3.8048 -3.8048 -3.5427 -3.5427 -3.5257 -3.5257 -2.6914 -2.6914 -2.6859 -2.6859 -2.3121 -2.3121 -2.3066 -2.3066 -2.0860 -2.0860 -2.0808 -2.0808 -1.8792 -1.8789 k = 0.3704 0.5000 0.7497 ( 4836 PWs) bands (ev): -14.0265 -14.0265 -14.0265 -14.0265 -13.1049 -13.1049 -13.1049 -13.1049 -3.8199 -3.8199 -3.8047 -3.8047 -3.5612 -3.5612 -3.5451 -3.5451 -2.6596 -2.6596 -2.6543 -2.6543 -2.3262 -2.3262 -2.3217 -2.3217 -2.0763 -2.0763 -2.0722 -2.0722 -1.8813 -1.8813 k = 0.3889 0.5000 0.7497 ( 4832 PWs) bands (ev): -14.0256 -14.0256 -14.0256 -14.0256 -13.1060 -13.1060 -13.1060 -13.1060 -3.8180 -3.8180 -3.8037 -3.8037 -3.5783 -3.5783 -3.5634 -3.5634 -2.6289 -2.6289 -2.6239 -2.6239 -2.3410 -2.3410 -2.3375 -2.3375 -2.0665 -2.0665 -2.0634 -2.0634 -1.8843 -1.8843 k = 0.4074 0.5000 0.7497 ( 4840 PWs) bands (ev): -14.0248 -14.0248 -14.0248 -14.0248 -13.1069 -13.1069 -13.1069 -13.1069 -3.8153 -3.8153 -3.8023 -3.8023 -3.5937 -3.5937 -3.5801 -3.5801 -2.5994 -2.5994 -2.5949 -2.5949 -2.3566 -2.3566 -2.3540 -2.3540 -2.0571 -2.0571 -2.0549 -2.0549 -1.8879 -1.8879 k = 0.4259 0.5000 0.7497 ( 4836 PWs) bands (ev): -14.0242 -14.0242 -14.0242 -14.0242 -13.1077 -13.1077 -13.1077 -13.1077 -3.8120 -3.8120 -3.8006 -3.8006 -3.6068 -3.6068 -3.5950 -3.5950 -2.5715 -2.5715 -2.5675 -2.5675 -2.3728 -2.3728 -2.3711 -2.3711 -2.0483 -2.0483 -2.0469 -2.0469 -1.8918 -1.8918 k = 0.4444 0.5000 0.7497 ( 4840 PWs) bands (ev): -14.0237 -14.0237 -14.0237 -14.0237 -13.1083 -13.1083 -13.1083 -13.1083 -3.8083 -3.8083 -3.7991 -3.7991 -3.6173 -3.6173 -3.6078 -3.6078 -2.5455 -2.5455 -2.5421 -2.5421 -2.3895 -2.3895 -2.3886 -2.3886 -2.0407 -2.0407 -2.0398 -2.0398 -1.8954 -1.8954 k = 0.4630 0.5000 0.7497 ( 4832 PWs) bands (ev): -14.0233 -14.0233 -14.0233 -14.0233 -13.1088 -13.1088 -13.1088 -13.1088 -3.8047 -3.8047 -3.7982 -3.7982 -3.6247 -3.6247 -3.6179 -3.6179 -2.5221 -2.5221 -2.5194 -2.5194 -2.4060 -2.4060 -2.4057 -2.4057 -2.0346 -2.0346 -2.0342 -2.0342 -1.8981 -1.8957 k = 0.4815 0.5000 0.7497 ( 4832 PWs) bands (ev): -14.0231 -14.0231 -14.0231 -14.0231 -13.1090 -13.1090 -13.1090 -13.1090 -3.8016 -3.8016 -3.7982 -3.7982 -3.6285 -3.6285 -3.6250 -3.6250 -2.5034 -2.5034 -2.5018 -2.5018 -2.4203 -2.4203 -2.4201 -2.4201 -2.0307 -2.0307 -2.0305 -2.0305 -1.9000 -1.8988 k = 0.5000 0.5000 0.7497 ( 4824 PWs) bands (ev): -14.0230 -14.0230 -14.0230 -14.0230 -13.1091 -13.1091 -13.1091 -13.1091 -3.7993 -3.7993 -3.7993 -3.7993 -3.6286 -3.6286 -3.6286 -3.6286 -2.4949 -2.4949 -2.4949 -2.4949 -2.4266 -2.4266 -2.4266 -2.4266 -2.0293 -2.0293 -2.0293 -2.0293 -1.9001 -1.9001 k = 0.5000 0.5000 0.7497 ( 4824 PWs) bands (ev): -14.0230 -14.0230 -14.0230 -14.0230 -13.1091 -13.1091 -13.1091 -13.1091 -3.7993 -3.7993 -3.7993 -3.7993 -3.6286 -3.6286 -3.6286 -3.6286 -2.4949 -2.4949 -2.4949 -2.4949 -2.4266 -2.4266 -2.4266 -2.4266 -2.0293 -2.0293 -2.0293 -2.0293 -1.9001 -1.9001 k = 0.4865 0.4865 0.7497 ( 4828 PWs) bands (ev): -14.0233 -14.0233 -14.0230 -14.0230 -13.1092 -13.1092 -13.1089 -13.1089 -3.8021 -3.8021 -3.7977 -3.7977 -3.6290 -3.6290 -3.6243 -3.6243 -2.5085 -2.5085 -2.4967 -2.4967 -2.4270 -2.4269 -2.4136 -2.4136 -2.0327 -2.0327 -2.0287 -2.0287 -1.9007 -1.8993 k = 0.4730 0.4730 0.7497 ( 4828 PWs) bands (ev): -14.0239 -14.0239 -14.0228 -14.0228 -13.1094 -13.1094 -13.1081 -13.1081 -3.8074 -3.8074 -3.7955 -3.7955 -3.6274 -3.6274 -3.6145 -3.6145 -2.5359 -2.5359 -2.5023 -2.5023 -2.4279 -2.4279 -2.3877 -2.3877 -2.0424 -2.0424 -2.0267 -2.0267 -1.9019 -1.9019 k = 0.4595 0.4595 0.7497 ( 4826 PWs) bands (ev): -14.0250 -14.0250 -14.0225 -14.0225 -13.1098 -13.1098 -13.1067 -13.1067 -3.8147 -3.8147 -3.7920 -3.7920 -3.6246 -3.6246 -3.5995 -3.5995 -2.5672 -2.5672 -2.5113 -2.5113 -2.4295 -2.4295 -2.3588 -2.3588 -2.0569 -2.0569 -2.0237 -2.0237 -1.9036 -1.9036 k = 0.4459 0.4459 0.7497 ( 4830 PWs) bands (ev): -14.0264 -14.0264 -14.0222 -14.0222 -13.1103 -13.1103 -13.1049 -13.1049 -3.8232 -3.8232 -3.7872 -3.7872 -3.6207 -3.6207 -3.5805 -3.5805 -2.6000 -2.6000 -2.5235 -2.5235 -2.4318 -2.4318 -2.3295 -2.3295 -2.0751 -2.0751 -2.0199 -2.0199 -1.9063 -1.9063 k = 0.4324 0.4324 0.7497 ( 4830 PWs) bands (ev): -14.0283 -14.0283 -14.0217 -14.0217 -13.1109 -13.1109 -13.1025 -13.1025 -3.8318 -3.8318 -3.7811 -3.7811 -3.6156 -3.6156 -3.5583 -3.5583 -2.6335 -2.6335 -2.5386 -2.5386 -2.4347 -2.4347 -2.3004 -2.3004 -2.0962 -2.0962 -2.0155 -2.0155 -1.9096 -1.9096 k = 0.4189 0.4189 0.7497 ( 4830 PWs) bands (ev): -14.0305 -14.0305 -14.0211 -14.0211 -13.1117 -13.1117 -13.0997 -13.0997 -3.8400 -3.8400 -3.7737 -3.7737 -3.6094 -3.6094 -3.5336 -3.5336 -2.6674 -2.6674 -2.5563 -2.5563 -2.4382 -2.4382 -2.2719 -2.2719 -2.1193 -2.1193 -2.0108 -2.0108 -1.9136 -1.9136 k = 0.4054 0.4054 0.7497 ( 4830 PWs) bands (ev): -14.0331 -14.0331 -14.0204 -14.0204 -13.1126 -13.1126 -13.0965 -13.0965 -3.8473 -3.8473 -3.7650 -3.7650 -3.6022 -3.6022 -3.5069 -3.5069 -2.7015 -2.7015 -2.5761 -2.5761 -2.4424 -2.4424 -2.2443 -2.2443 -2.1442 -2.1442 -2.0062 -2.0062 -1.9184 -1.9183 k = 0.3919 0.3919 0.7497 ( 4838 PWs) bands (ev): -14.0360 -14.0360 -14.0196 -14.0196 -13.1136 -13.1136 -13.0928 -13.0928 -3.8535 -3.8535 -3.7551 -3.7551 -3.5938 -3.5938 -3.4785 -3.4785 -2.7356 -2.7356 -2.5976 -2.5976 -2.4471 -2.4471 -2.2182 -2.2182 -2.1699 -2.1699 -2.0020 -2.0020 -1.9237 -1.9237 k = 0.3784 0.3784 0.7497 ( 4846 PWs) bands (ev): -14.0392 -14.0392 -14.0187 -14.0187 -13.1147 -13.1147 -13.0887 -13.0887 -3.8584 -3.8584 -3.7439 -3.7439 -3.5845 -3.5845 -3.4488 -3.4488 -2.7696 -2.7696 -2.6207 -2.6207 -2.4526 -2.4526 -2.2065 -2.2065 -2.1837 -2.1837 -1.9983 -1.9983 -1.9297 -1.9297 k = 0.3649 0.3649 0.7497 ( 4852 PWs) bands (ev): -14.0427 -14.0427 -14.0177 -14.0177 -13.1159 -13.1159 -13.0843 -13.0843 -3.8618 -3.8618 -3.7316 -3.7316 -3.5740 -3.5740 -3.4180 -3.4180 -2.8034 -2.8034 -2.6450 -2.6450 -2.4586 -2.4586 -2.2317 -2.2317 -2.1628 -2.1628 -1.9954 -1.9954 -1.9363 -1.9363 k = 0.3514 0.3514 0.7497 ( 4852 PWs) bands (ev): -14.0464 -14.0464 -14.0167 -14.0167 -13.1172 -13.1172 -13.0795 -13.0795 -3.8636 -3.8636 -3.7183 -3.7183 -3.5626 -3.5626 -3.3863 -3.3863 -2.8369 -2.8369 -2.6701 -2.6701 -2.4651 -2.4651 -2.2619 -2.2619 -2.1390 -2.1390 -1.9935 -1.9935 -1.9434 -1.9433 k = 0.3378 0.3378 0.7497 ( 4848 PWs) bands (ev): -14.0504 -14.0504 -14.0156 -14.0156 -13.1186 -13.1186 -13.0745 -13.0745 -3.8638 -3.8638 -3.7038 -3.7038 -3.5503 -3.5503 -3.3539 -3.3539 -2.8700 -2.8700 -2.6960 -2.6960 -2.4722 -2.4722 -2.2937 -2.2937 -2.1158 -2.1158 -1.9927 -1.9927 -1.9508 -1.9508 k = 0.3243 0.3243 0.7497 ( 4850 PWs) bands (ev): -14.0545 -14.0545 -14.0144 -14.0144 -13.1201 -13.1201 -13.0693 -13.0693 -3.8623 -3.8623 -3.6885 -3.6885 -3.5370 -3.5370 -3.3210 -3.3210 -2.9027 -2.9027 -2.7223 -2.7223 -2.4798 -2.4798 -2.3266 -2.3266 -2.0936 -2.0936 -1.9932 -1.9932 -1.9586 -1.9586 k = 0.3108 0.3108 0.7497 ( 4854 PWs) bands (ev): -14.0587 -14.0587 -14.0132 -14.0132 -13.1217 -13.1217 -13.0638 -13.0638 -3.8590 -3.8590 -3.6722 -3.6722 -3.5228 -3.5228 -3.2878 -3.2878 -2.9347 -2.9347 -2.7489 -2.7489 -2.4880 -2.4880 -2.3604 -2.3604 -2.0725 -2.0725 -1.9950 -1.9950 -1.9666 -1.9666 k = 0.2973 0.2973 0.7497 ( 4850 PWs) bands (ev): -14.0631 -14.0631 -14.0119 -14.0119 -13.1232 -13.1232 -13.0582 -13.0582 -3.8541 -3.8541 -3.6550 -3.6550 -3.5078 -3.5078 -3.2545 -3.2545 -2.9660 -2.9660 -2.7755 -2.7755 -2.4967 -2.4967 -2.3951 -2.3951 -2.0527 -2.0527 -1.9982 -1.9982 -1.9745 -1.9745 k = 0.2838 0.2838 0.7497 ( 4838 PWs) bands (ev): -14.0675 -14.0675 -14.0106 -14.0106 -13.1249 -13.1249 -13.0526 -13.0526 -3.8473 -3.8473 -3.6371 -3.6371 -3.4920 -3.4920 -3.2214 -3.2214 -2.9965 -2.9965 -2.8020 -2.8020 -2.5059 -2.5059 -2.4303 -2.4303 -2.0350 -2.0350 -2.0021 -2.0021 -1.9820 -1.9820 k = 0.2703 0.2703 0.7497 ( 4838 PWs) bands (ev): -14.0719 -14.0719 -14.0093 -14.0093 -13.1265 -13.1265 -13.0468 -13.0468 -3.8388 -3.8388 -3.6186 -3.6186 -3.4755 -3.4755 -3.1888 -3.1888 -3.0262 -3.0262 -2.8282 -2.8282 -2.5156 -2.5156 -2.4660 -2.4660 -2.0233 -2.0233 -2.0035 -2.0035 -1.9886 -1.9886 k = 0.2568 0.2568 0.7497 ( 4850 PWs) bands (ev): -14.0764 -14.0764 -14.0080 -14.0080 -13.1282 -13.1282 -13.0410 -13.0410 -3.8286 -3.8286 -3.5995 -3.5995 -3.4583 -3.4583 -3.1572 -3.1572 -3.0546 -3.0546 -2.8540 -2.8540 -2.5260 -2.5260 -2.5019 -2.5019 -2.0249 -2.0249 -2.0012 -2.0012 -1.9882 -1.9882 k = 0.2432 0.2432 0.7497 ( 4834 PWs) bands (ev): -14.0808 -14.0808 -14.0066 -14.0066 -13.1299 -13.1299 -13.0353 -13.0353 -3.8166 -3.8166 -3.5799 -3.5799 -3.4405 -3.4405 -3.1278 -3.1278 -3.0809 -3.0809 -2.8792 -2.8792 -2.5403 -2.5403 -2.5340 -2.5340 -2.0326 -2.0326 -2.0071 -2.0071 -1.9755 -1.9755 k = 0.2297 0.2297 0.7497 ( 4818 PWs) bands (ev): -14.0852 -14.0852 -14.0053 -14.0053 -13.1316 -13.1316 -13.0295 -13.0295 -3.8029 -3.8029 -3.5599 -3.5599 -3.4222 -3.4222 -3.1169 -3.1169 -3.0893 -3.0893 -2.9036 -2.9036 -2.5741 -2.5741 -2.5468 -2.5468 -2.0419 -2.0419 -2.0150 -2.0150 -1.9612 -1.9612 k = 0.2162 0.2162 0.7497 ( 4810 PWs) bands (ev): -14.0894 -14.0894 -14.0040 -14.0040 -13.1332 -13.1332 -13.0239 -13.0239 -3.7875 -3.7875 -3.5397 -3.5397 -3.4034 -3.4034 -3.1383 -3.1383 -3.0666 -3.0666 -2.9269 -2.9269 -2.6086 -2.6086 -2.5583 -2.5583 -2.0520 -2.0520 -2.0236 -2.0236 -1.9474 -1.9474 k = 0.2027 0.2027 0.7497 ( 4818 PWs) bands (ev): -14.0936 -14.0936 -14.0027 -14.0027 -13.1348 -13.1348 -13.0185 -13.0185 -3.7705 -3.7705 -3.5194 -3.5194 -3.3844 -3.3844 -3.1621 -3.1621 -3.0442 -3.0442 -2.9486 -2.9486 -2.6416 -2.6416 -2.5702 -2.5702 -2.0623 -2.0623 -2.0329 -2.0329 -1.9344 -1.9344 k = 0.1892 0.1892 0.7497 ( 4814 PWs) bands (ev): -14.0976 -14.0976 -14.0014 -14.0014 -13.1364 -13.1364 -13.0132 -13.0132 -3.7518 -3.7518 -3.4991 -3.4991 -3.3650 -3.3650 -3.1850 -3.1850 -3.0276 -3.0276 -2.9670 -2.9670 -2.6718 -2.6718 -2.5824 -2.5824 -2.0728 -2.0728 -2.0425 -2.0425 -1.9223 -1.9223 k = 0.1757 0.1757 0.7497 ( 4810 PWs) bands (ev): -14.1015 -14.1015 -14.0002 -14.0002 -13.1380 -13.1380 -13.0081 -13.0081 -3.7315 -3.7315 -3.4789 -3.4789 -3.3456 -3.3456 -3.2067 -3.2067 -3.0226 -3.0226 -2.9785 -2.9785 -2.6977 -2.6977 -2.5948 -2.5948 -2.0831 -2.0831 -2.0525 -2.0525 -1.9112 -1.9112 k = 0.1622 0.1622 0.7497 ( 4806 PWs) bands (ev): -14.1051 -14.1051 -13.9990 -13.9990 -13.1394 -13.1394 -13.0032 -13.0032 -3.7096 -3.7096 -3.4590 -3.4590 -3.3262 -3.3262 -3.2270 -3.2270 -3.0317 -3.0317 -2.9825 -2.9825 -2.7174 -2.7174 -2.6075 -2.6075 -2.0933 -2.0933 -2.0626 -2.0626 -1.9010 -1.9010 k = 0.1486 0.1486 0.7497 ( 4804 PWs) bands (ev): -14.1086 -14.1086 -13.9979 -13.9979 -13.1408 -13.1408 -12.9987 -12.9987 -3.6862 -3.6862 -3.4395 -3.4395 -3.3070 -3.3070 -3.2458 -3.2458 -3.0473 -3.0473 -2.9884 -2.9884 -2.7291 -2.7291 -2.6203 -2.6203 -2.1032 -2.1032 -2.0728 -2.0728 -1.8918 -1.8918 k = 0.1351 0.1351 0.7497 ( 4804 PWs) bands (ev): -14.1118 -14.1118 -13.9968 -13.9968 -13.1421 -13.1421 -12.9944 -12.9944 -3.6614 -3.6614 -3.4207 -3.4207 -3.2882 -3.2882 -3.2631 -3.2631 -3.0642 -3.0642 -3.0015 -3.0015 -2.7326 -2.7326 -2.6331 -2.6331 -2.1127 -2.1127 -2.0828 -2.0828 -1.8836 -1.8836 k = 0.1216 0.1216 0.7497 ( 4808 PWs) bands (ev): -14.1148 -14.1148 -13.9958 -13.9958 -13.1433 -13.1433 -12.9904 -12.9904 -3.6352 -3.6352 -3.4027 -3.4027 -3.2787 -3.2787 -3.2701 -3.2701 -3.0811 -3.0811 -3.0220 -3.0220 -2.7292 -2.7292 -2.6459 -2.6459 -2.1217 -2.1217 -2.0924 -2.0924 -1.8765 -1.8765 k = 0.1081 0.1081 0.7497 ( 4812 PWs) bands (ev): -14.1175 -14.1175 -13.9950 -13.9950 -13.1444 -13.1444 -12.9868 -12.9868 -3.6076 -3.6076 -3.3858 -3.3858 -3.2924 -3.2924 -3.2530 -3.2530 -3.0977 -3.0977 -3.0477 -3.0477 -2.7213 -2.7213 -2.6583 -2.6583 -2.1301 -2.1301 -2.1015 -2.1015 -1.8704 -1.8704 k = 0.0946 0.0946 0.7497 ( 4808 PWs) bands (ev): -14.1199 -14.1199 -13.9942 -13.9942 -13.1454 -13.1454 -12.9836 -12.9836 -3.5787 -3.5787 -3.3705 -3.3705 -3.3039 -3.3039 -3.2373 -3.2373 -3.1146 -3.1146 -3.0757 -3.0757 -2.7111 -2.7111 -2.6702 -2.6702 -2.1379 -2.1379 -2.1099 -2.1099 -1.8654 -1.8654 k = 0.0811 0.0811 0.7497 ( 4804 PWs) bands (ev): -14.1220 -14.1220 -13.9934 -13.9934 -13.1463 -13.1463 -12.9807 -12.9807 -3.5487 -3.5487 -3.3579 -3.3579 -3.3121 -3.3121 -3.2240 -3.2240 -3.1336 -3.1336 -3.1018 -3.1018 -2.7006 -2.7006 -2.6811 -2.6811 -2.1449 -2.1449 -2.1175 -2.1175 -1.8616 -1.8616 k = 0.0676 0.0676 0.7497 ( 4796 PWs) bands (ev): -14.1238 -14.1238 -13.9928 -13.9928 -13.1470 -13.1470 -12.9783 -12.9783 -3.5175 -3.5175 -3.3502 -3.3502 -3.3152 -3.3152 -3.2152 -3.2152 -3.1567 -3.1567 -3.1210 -3.1210 -2.6955 -2.6955 -2.6859 -2.6859 -2.1511 -2.1511 -2.1241 -2.1241 -1.8588 -1.8588 k = 0.0541 0.0541 0.7497 ( 4794 PWs) bands (ev): -14.1253 -14.1253 -13.9923 -13.9923 -13.1477 -13.1477 -12.9763 -12.9763 -3.4854 -3.4854 -3.3489 -3.3489 -3.3119 -3.3119 -3.2185 -3.2185 -3.1758 -3.1758 -3.1333 -3.1333 -2.7026 -2.7026 -2.6784 -2.6784 -2.1563 -2.1563 -2.1295 -2.1295 -1.8571 -1.8571 k = 0.0405 0.0405 0.7497 ( 4794 PWs) bands (ev): -14.1265 -14.1265 -13.9919 -13.9919 -13.1481 -13.1481 -12.9747 -12.9747 -3.4525 -3.4525 -3.3511 -3.3511 -3.3054 -3.3054 -3.2417 -3.2417 -3.1808 -3.1808 -3.1405 -3.1405 -2.7099 -2.7099 -2.6709 -2.6709 -2.1605 -2.1605 -2.1339 -2.1339 -1.8562 -1.8561 k = 0.0270 0.0270 0.7497 ( 4794 PWs) bands (ev): -14.1273 -14.1273 -13.9916 -13.9916 -13.1485 -13.1485 -12.9736 -12.9736 -3.4193 -3.4193 -3.3535 -3.3535 -3.3003 -3.3003 -3.2723 -3.2723 -3.1814 -3.1814 -3.1436 -3.1436 -2.7155 -2.7155 -2.6652 -2.6652 -2.1636 -2.1636 -2.1370 -2.1370 -1.8557 -1.8557 k = 0.0135 0.0135 0.7497 ( 4790 PWs) bands (ev): -14.1278 -14.1278 -13.9915 -13.9915 -13.1487 -13.1487 -12.9729 -12.9729 -3.3872 -3.3872 -3.3538 -3.3538 -3.3122 -3.3122 -3.2896 -3.2896 -3.1823 -3.1823 -3.1443 -3.1443 -2.7189 -2.7189 -2.6617 -2.6617 -2.1655 -2.1655 -2.1389 -2.1389 -1.8556 -1.8556 k = 0.0000 0.0000 0.7497 ( 4784 PWs) bands (ev): -14.1280 -14.1280 -13.9914 -13.9914 -13.1488 -13.1488 -12.9727 -12.9727 -3.3696 -3.3696 -3.3417 -3.3417 -3.3411 -3.3411 -3.2897 -3.2897 -3.1827 -3.1827 -3.1443 -3.1443 -2.7201 -2.7201 -2.6605 -2.6605 -2.1661 -2.1661 -2.1395 -2.1395 -1.8555 -1.8555 k = 0.0000 0.5000-0.0000 ( 4804 PWs) bands (ev): -14.1228 -14.1228 -14.1228 -14.1228 -13.1735 -13.1735 -13.1735 -13.1735 -3.6160 -3.6160 -3.6160 -3.6160 -3.0618 -3.0618 -3.0618 -3.0618 -2.6975 -2.6975 -2.6975 -2.6975 -2.1972 -2.1972 -2.1972 -2.1972 -2.0303 -2.0303 -2.0303 -2.0303 -1.7243 -1.7243 k = 0.0000 0.5000 0.0187 ( 4806 PWs) bands (ev): -14.1226 -14.1226 -14.1226 -14.1226 -13.1734 -13.1734 -13.1734 -13.1734 -3.6155 -3.6155 -3.6155 -3.6155 -3.0623 -3.0623 -3.0623 -3.0623 -2.6987 -2.6987 -2.6987 -2.6987 -2.1968 -2.1968 -2.1968 -2.1968 -2.0311 -2.0311 -2.0311 -2.0311 -1.7246 -1.7246 k = 0.0000 0.5000 0.0375 ( 4802 PWs) bands (ev): -14.1223 -14.1223 -14.1223 -14.1223 -13.1730 -13.1730 -13.1730 -13.1730 -3.6141 -3.6141 -3.6141 -3.6141 -3.0639 -3.0639 -3.0639 -3.0639 -2.7022 -2.7022 -2.7022 -2.7022 -2.1957 -2.1957 -2.1957 -2.1957 -2.0334 -2.0334 -2.0334 -2.0334 -1.7256 -1.7256 k = 0.0000 0.5000 0.0562 ( 4810 PWs) bands (ev): -14.1217 -14.1217 -14.1217 -14.1217 -13.1723 -13.1723 -13.1723 -13.1723 -3.6118 -3.6118 -3.6118 -3.6118 -3.0665 -3.0665 -3.0665 -3.0665 -2.7080 -2.7080 -2.7080 -2.7080 -2.1938 -2.1938 -2.1938 -2.1938 -2.0372 -2.0372 -2.0372 -2.0372 -1.7274 -1.7274 k = 0.0000 0.5000 0.0750 ( 4814 PWs) bands (ev): -14.1209 -14.1209 -14.1209 -14.1209 -13.1714 -13.1714 -13.1714 -13.1714 -3.6085 -3.6085 -3.6085 -3.6085 -3.0703 -3.0703 -3.0703 -3.0703 -2.7159 -2.7159 -2.7159 -2.7159 -2.1912 -2.1912 -2.1912 -2.1912 -2.0424 -2.0424 -2.0424 -2.0424 -1.7299 -1.7299 k = 0.0000 0.5000 0.0937 ( 4814 PWs) bands (ev): -14.1198 -14.1198 -14.1198 -14.1198 -13.1702 -13.1702 -13.1702 -13.1702 -3.6043 -3.6043 -3.6043 -3.6043 -3.0751 -3.0751 -3.0751 -3.0751 -2.7259 -2.7259 -2.7259 -2.7259 -2.1879 -2.1879 -2.1879 -2.1879 -2.0488 -2.0488 -2.0488 -2.0488 -1.7332 -1.7332 k = 0.0000 0.5000 0.1125 ( 4808 PWs) bands (ev): -14.1185 -14.1185 -14.1185 -14.1185 -13.1688 -13.1688 -13.1688 -13.1688 -3.5992 -3.5992 -3.5992 -3.5992 -3.0812 -3.0812 -3.0812 -3.0812 -2.7378 -2.7378 -2.7378 -2.7378 -2.1842 -2.1842 -2.1842 -2.1842 -2.0562 -2.0562 -2.0562 -2.0562 -1.7370 -1.7370 k = 0.0000 0.5000 0.1312 ( 4796 PWs) bands (ev): -14.1170 -14.1170 -14.1170 -14.1170 -13.1671 -13.1671 -13.1671 -13.1671 -3.5932 -3.5932 -3.5932 -3.5932 -3.0884 -3.0884 -3.0884 -3.0884 -2.7515 -2.7515 -2.7515 -2.7515 -2.1800 -2.1800 -2.1800 -2.1800 -2.0646 -2.0646 -2.0646 -2.0646 -1.7416 -1.7416 k = 0.0000 0.5000 0.1499 ( 4800 PWs) bands (ev): -14.1153 -14.1153 -14.1153 -14.1153 -13.1652 -13.1652 -13.1652 -13.1652 -3.5864 -3.5864 -3.5864 -3.5864 -3.0971 -3.0971 -3.0971 -3.0971 -2.7667 -2.7667 -2.7667 -2.7667 -2.1756 -2.1756 -2.1756 -2.1756 -2.0737 -2.0737 -2.0737 -2.0737 -1.7469 -1.7469 k = 0.0000 0.5000 0.1687 ( 4798 PWs) bands (ev): -14.1134 -14.1134 -14.1134 -14.1134 -13.1630 -13.1630 -13.1630 -13.1630 -3.5787 -3.5787 -3.5787 -3.5787 -3.1070 -3.1070 -3.1070 -3.1070 -2.7833 -2.7833 -2.7833 -2.7833 -2.1709 -2.1709 -2.1709 -2.1709 -2.0831 -2.0831 -2.0831 -2.0831 -1.7528 -1.7528 k = 0.0000 0.5000 0.1874 ( 4808 PWs) bands (ev): -14.1114 -14.1114 -14.1114 -14.1114 -13.1607 -13.1607 -13.1607 -13.1607 -3.5702 -3.5702 -3.5702 -3.5702 -3.1185 -3.1185 -3.1185 -3.1185 -2.8010 -2.8010 -2.8010 -2.8010 -2.1664 -2.1664 -2.1664 -2.1664 -2.0927 -2.0927 -2.0927 -2.0927 -1.7594 -1.7594 k = 0.0000 0.5000 0.2062 ( 4818 PWs) bands (ev): -14.1091 -14.1091 -14.1091 -14.1091 -13.1581 -13.1581 -13.1581 -13.1581 -3.5609 -3.5609 -3.5609 -3.5609 -3.1315 -3.1315 -3.1315 -3.1315 -2.8196 -2.8196 -2.8196 -2.8196 -2.1621 -2.1621 -2.1621 -2.1621 -2.1019 -2.1019 -2.1019 -2.1019 -1.7666 -1.7666 k = 0.0000 0.5000 0.2249 ( 4810 PWs) bands (ev): -14.1067 -14.1067 -14.1067 -14.1067 -13.1554 -13.1554 -13.1554 -13.1554 -3.5509 -3.5509 -3.5509 -3.5509 -3.1460 -3.1460 -3.1460 -3.1460 -2.8390 -2.8390 -2.8390 -2.8390 -2.1585 -2.1585 -2.1585 -2.1585 -2.1103 -2.1103 -2.1103 -2.1103 -1.7743 -1.7743 k = 0.0000 0.5000 0.2436 ( 4810 PWs) bands (ev): -14.1042 -14.1042 -14.1042 -14.1042 -13.1525 -13.1525 -13.1525 -13.1525 -3.5402 -3.5402 -3.5402 -3.5402 -3.1622 -3.1622 -3.1622 -3.1622 -2.8588 -2.8588 -2.8588 -2.8588 -2.1565 -2.1565 -2.1565 -2.1565 -2.1168 -2.1168 -2.1168 -2.1168 -1.7827 -1.7827 k = 0.0000 0.5000 0.2624 ( 4810 PWs) bands (ev): -14.1015 -14.1015 -14.1015 -14.1015 -13.1494 -13.1494 -13.1494 -13.1494 -3.5288 -3.5288 -3.5288 -3.5288 -3.1800 -3.1800 -3.1800 -3.1800 -2.8788 -2.8788 -2.8788 -2.8788 -2.1572 -2.1572 -2.1572 -2.1572 -2.1203 -2.1203 -2.1203 -2.1203 -1.7916 -1.7916 k = 0.0000 0.5000 0.2811 ( 4820 PWs) bands (ev): -14.0987 -14.0987 -14.0987 -14.0987 -13.1462 -13.1462 -13.1462 -13.1462 -3.5168 -3.5168 -3.5168 -3.5168 -3.1993 -3.1993 -3.1993 -3.1993 -2.8990 -2.8990 -2.8990 -2.8990 -2.1609 -2.1609 -2.1609 -2.1609 -2.1204 -2.1204 -2.1204 -2.1204 -1.8011 -1.8011 k = 0.0000 0.5000 0.2999 ( 4824 PWs) bands (ev): -14.0958 -14.0958 -14.0958 -14.0958 -13.1429 -13.1429 -13.1429 -13.1429 -3.5043 -3.5043 -3.5043 -3.5043 -3.2202 -3.2202 -3.2202 -3.2202 -2.9190 -2.9190 -2.9190 -2.9190 -2.1666 -2.1666 -2.1666 -2.1666 -2.1180 -2.1180 -2.1180 -2.1180 -1.8111 -1.8111 k = 0.0000 0.5000 0.3186 ( 4832 PWs) bands (ev): -14.0929 -14.0929 -14.0929 -14.0929 -13.1395 -13.1395 -13.1395 -13.1395 -3.4913 -3.4913 -3.4913 -3.4913 -3.2425 -3.2425 -3.2425 -3.2425 -2.9388 -2.9388 -2.9388 -2.9388 -2.1730 -2.1730 -2.1730 -2.1730 -2.1142 -2.1142 -2.1142 -2.1142 -1.8215 -1.8215 k = 0.0000 0.5000 0.3374 ( 4832 PWs) bands (ev): -14.0899 -14.0899 -14.0899 -14.0899 -13.1360 -13.1360 -13.1360 -13.1360 -3.4778 -3.4778 -3.4778 -3.4778 -3.2661 -3.2661 -3.2661 -3.2661 -2.9582 -2.9582 -2.9582 -2.9582 -2.1796 -2.1796 -2.1796 -2.1796 -2.1098 -2.1098 -2.1098 -2.1098 -1.8323 -1.8323 k = 0.0000 0.5000 0.3561 ( 4824 PWs) bands (ev): -14.0868 -14.0868 -14.0868 -14.0868 -13.1325 -13.1325 -13.1325 -13.1325 -3.4641 -3.4641 -3.4641 -3.4641 -3.2906 -3.2906 -3.2906 -3.2906 -2.9772 -2.9772 -2.9772 -2.9772 -2.1857 -2.1857 -2.1857 -2.1857 -2.1050 -2.1050 -2.1050 -2.1050 -1.8434 -1.8434 k = 0.0000 0.5000 0.3748 ( 4822 PWs) bands (ev): -14.0837 -14.0837 -14.0837 -14.0837 -13.1289 -13.1289 -13.1289 -13.1289 -3.4502 -3.4502 -3.4502 -3.4502 -3.3158 -3.3158 -3.3158 -3.3158 -2.9956 -2.9956 -2.9956 -2.9956 -2.1914 -2.1914 -2.1914 -2.1914 -2.1002 -2.1002 -2.1002 -2.1002 -1.8549 -1.8549 k = 0.0000 0.5000 0.3936 ( 4826 PWs) bands (ev): -14.0806 -14.0806 -14.0806 -14.0806 -13.1253 -13.1253 -13.1253 -13.1253 -3.4364 -3.4364 -3.4364 -3.4364 -3.3414 -3.3414 -3.3414 -3.3414 -3.0135 -3.0135 -3.0135 -3.0135 -2.1965 -2.1965 -2.1965 -2.1965 -2.0954 -2.0954 -2.0954 -2.0954 -1.8667 -1.8667 k = 0.0000 0.5000 0.4123 ( 4828 PWs) bands (ev): -14.0776 -14.0776 -14.0776 -14.0776 -13.1218 -13.1218 -13.1218 -13.1218 -3.4236 -3.4236 -3.4236 -3.4236 -3.3661 -3.3661 -3.3661 -3.3661 -3.0307 -3.0307 -3.0307 -3.0307 -2.2010 -2.2010 -2.2010 -2.2010 -2.0907 -2.0907 -2.0907 -2.0906 -1.8786 -1.8786 k = 0.0000 0.5000 0.4311 ( 4822 PWs) bands (ev): -14.0745 -14.0745 -14.0745 -14.0745 -13.1182 -13.1182 -13.1182 -13.1182 -3.4167 -3.4167 -3.4167 -3.4167 -3.3851 -3.3851 -3.3851 -3.3851 -3.0473 -3.0473 -3.0473 -3.0473 -2.2048 -2.2048 -2.2048 -2.2048 -2.0860 -2.0860 -2.0860 -2.0860 -1.8907 -1.8907 k = 0.0000 0.5000 0.4498 ( 4822 PWs) bands (ev): -14.0716 -14.0716 -14.0716 -14.0716 -13.1148 -13.1148 -13.1148 -13.1148 -3.4300 -3.4300 -3.4300 -3.4300 -3.3837 -3.3837 -3.3837 -3.3837 -3.0633 -3.0633 -3.0633 -3.0633 -2.2080 -2.2080 -2.2080 -2.2080 -2.0816 -2.0816 -2.0816 -2.0816 -1.9028 -1.9028 k = 0.0000 0.5000 0.4686 ( 4830 PWs) bands (ev): -14.0687 -14.0687 -14.0687 -14.0687 -13.1114 -13.1114 -13.1114 -13.1114 -3.4535 -3.4535 -3.4535 -3.4535 -3.3718 -3.3718 -3.3718 -3.3718 -3.0785 -3.0785 -3.0785 -3.0785 -2.2107 -2.2107 -2.2107 -2.2107 -2.0774 -2.0774 -2.0774 -2.0774 -1.9148 -1.9148 k = 0.0000 0.5000 0.4873 ( 4834 PWs) bands (ev): -14.0659 -14.0659 -14.0659 -14.0659 -13.1081 -13.1081 -13.1081 -13.1081 -3.4782 -3.4782 -3.4782 -3.4782 -3.3584 -3.3584 -3.3584 -3.3584 -3.0930 -3.0930 -3.0930 -3.0930 -2.2128 -2.2128 -2.2128 -2.2128 -2.0734 -2.0734 -2.0734 -2.0734 -1.9268 -1.9268 k = 0.0000 0.5000 0.5060 ( 4834 PWs) bands (ev): -14.0632 -14.0632 -14.0632 -14.0632 -13.1049 -13.1049 -13.1049 -13.1049 -3.5025 -3.5025 -3.5025 -3.5025 -3.3447 -3.3447 -3.3447 -3.3447 -3.1067 -3.1067 -3.1067 -3.1067 -2.2145 -2.2145 -2.2145 -2.2145 -2.0697 -2.0697 -2.0697 -2.0697 -1.9385 -1.9385 k = 0.0000 0.5000 0.5248 ( 4834 PWs) bands (ev): -14.0606 -14.0606 -14.0606 -14.0606 -13.1018 -13.1018 -13.1018 -13.1018 -3.5261 -3.5261 -3.5261 -3.5261 -3.3313 -3.3313 -3.3313 -3.3313 -3.1195 -3.1195 -3.1195 -3.1195 -2.2158 -2.2158 -2.2158 -2.2158 -2.0662 -2.0662 -2.0662 -2.0661 -1.9499 -1.9499 k = 0.0000 0.5000 0.5435 ( 4830 PWs) bands (ev): -14.0582 -14.0582 -14.0582 -14.0582 -13.0990 -13.0990 -13.0990 -13.0990 -3.5485 -3.5485 -3.5485 -3.5485 -3.3183 -3.3183 -3.3183 -3.3183 -3.1315 -3.1315 -3.1315 -3.1315 -2.2167 -2.2167 -2.2167 -2.2167 -2.0629 -2.0629 -2.0629 -2.0629 -1.9609 -1.9609 k = 0.0000 0.5000 0.5623 ( 4834 PWs) bands (ev): -14.0559 -14.0559 -14.0559 -14.0559 -13.0963 -13.0963 -13.0963 -13.0963 -3.5696 -3.5696 -3.5696 -3.5696 -3.3060 -3.3060 -3.3060 -3.3060 -3.1425 -3.1425 -3.1425 -3.1425 -2.2174 -2.2174 -2.2174 -2.2174 -2.0600 -2.0600 -2.0600 -2.0600 -1.9714 -1.9714 k = 0.0000 0.5000 0.5810 ( 4834 PWs) bands (ev): -14.0538 -14.0538 -14.0538 -14.0538 -13.0938 -13.0938 -13.0938 -13.0938 -3.5891 -3.5891 -3.5891 -3.5891 -3.2944 -3.2944 -3.2944 -3.2944 -3.1526 -3.1526 -3.1526 -3.1526 -2.2177 -2.2177 -2.2177 -2.2177 -2.0574 -2.0574 -2.0574 -2.0574 -1.9812 -1.9812 k = 0.0000 0.5000 0.5998 ( 4838 PWs) bands (ev): -14.0519 -14.0519 -14.0519 -14.0519 -13.0915 -13.0915 -13.0915 -13.0915 -3.6070 -3.6070 -3.6070 -3.6070 -3.2837 -3.2837 -3.2837 -3.2837 -3.1616 -3.1616 -3.1616 -3.1616 -2.2179 -2.2179 -2.2179 -2.2179 -2.0552 -2.0552 -2.0552 -2.0552 -1.9902 -1.9902 k = 0.0000 0.5000 0.6185 ( 4838 PWs) bands (ev): -14.0501 -14.0501 -14.0501 -14.0501 -13.0894 -13.0894 -13.0894 -13.0894 -3.6231 -3.6231 -3.6231 -3.6231 -3.2741 -3.2741 -3.2741 -3.2741 -3.1696 -3.1696 -3.1696 -3.1696 -2.2180 -2.2180 -2.2180 -2.2180 -2.0534 -2.0534 -2.0534 -2.0534 -1.9983 -1.9983 k = 0.0000 0.5000 0.6372 ( 4824 PWs) bands (ev): -14.0486 -14.0486 -14.0486 -14.0486 -13.0876 -13.0876 -13.0876 -13.0876 -3.6372 -3.6372 -3.6372 -3.6372 -3.2656 -3.2656 -3.2656 -3.2656 -3.1764 -3.1764 -3.1764 -3.1764 -2.2179 -2.2179 -2.2179 -2.2179 -2.0519 -2.0519 -2.0519 -2.0519 -2.0054 -2.0054 k = 0.0000 0.5000 0.6560 ( 4828 PWs) bands (ev): -14.0473 -14.0473 -14.0473 -14.0473 -13.0861 -13.0861 -13.0861 -13.0861 -3.6493 -3.6493 -3.6493 -3.6493 -3.2584 -3.2584 -3.2584 -3.2584 -3.1820 -3.1820 -3.1820 -3.1820 -2.2178 -2.2178 -2.2178 -2.2178 -2.0509 -2.0509 -2.0509 -2.0509 -2.0114 -2.0114 k = 0.0000 0.5000 0.6747 ( 4836 PWs) bands (ev): -14.0462 -14.0462 -14.0462 -14.0462 -13.0848 -13.0848 -13.0848 -13.0848 -3.6594 -3.6594 -3.6594 -3.6594 -3.2526 -3.2526 -3.2526 -3.2526 -3.1865 -3.1865 -3.1865 -3.1865 -2.2177 -2.2177 -2.2177 -2.2177 -2.0503 -2.0503 -2.0503 -2.0503 -2.0162 -2.0162 k = 0.0000 0.5000 0.6935 ( 4828 PWs) bands (ev): -14.0454 -14.0454 -14.0454 -14.0454 -13.0838 -13.0838 -13.0838 -13.0838 -3.6672 -3.6672 -3.6672 -3.6672 -3.2482 -3.2482 -3.2482 -3.2482 -3.1897 -3.1897 -3.1897 -3.1897 -2.2176 -2.2176 -2.2176 -2.2176 -2.0501 -2.0501 -2.0501 -2.0501 -2.0197 -2.0197 k = 0.0000 0.5000 0.7122 ( 4832 PWs) bands (ev): -14.0448 -14.0448 -14.0448 -14.0448 -13.0830 -13.0830 -13.0830 -13.0830 -3.6729 -3.6729 -3.6729 -3.6729 -3.2451 -3.2451 -3.2451 -3.2451 -3.1919 -3.1919 -3.1919 -3.1919 -2.2175 -2.2175 -2.2175 -2.2175 -2.0501 -2.0501 -2.0501 -2.0501 -2.0221 -2.0221 k = 0.0000 0.5000 0.7309 ( 4824 PWs) bands (ev): -14.0444 -14.0444 -14.0444 -14.0444 -13.0826 -13.0826 -13.0826 -13.0826 -3.6763 -3.6763 -3.6763 -3.6763 -3.2434 -3.2434 -3.2434 -3.2434 -3.1932 -3.1932 -3.1932 -3.1932 -2.2174 -2.2174 -2.2174 -2.2174 -2.0502 -2.0502 -2.0502 -2.0502 -2.0235 -2.0235 k = 0.0000 0.5000 0.7497 ( 4824 PWs) bands (ev): -14.0443 -14.0443 -14.0443 -14.0443 -13.0824 -13.0824 -13.0824 -13.0824 -3.6774 -3.6774 -3.6774 -3.6774 -3.2428 -3.2428 -3.2428 -3.2428 -3.1936 -3.1936 -3.1936 -3.1936 -2.2174 -2.2174 -2.2174 -2.2174 -2.0503 -2.0503 -2.0503 -2.0503 -2.0239 -2.0239 k = 0.5000 0.5000-0.0000 ( 4848 PWs) bands (ev): -14.0745 -14.0745 -14.0745 -14.0745 -13.2410 -13.2410 -13.2410 -13.2410 -3.1527 -3.1527 -3.1527 -3.1527 -2.9055 -2.9055 -2.9055 -2.9055 -2.8126 -2.8126 -2.8126 -2.8126 -2.4888 -2.4888 -2.4888 -2.4888 -2.0554 -2.0554 -2.0554 -2.0554 -2.0239 -2.0239 k = 0.5000 0.5000 0.0187 ( 4848 PWs) bands (ev): -14.0744 -14.0744 -14.0744 -14.0744 -13.2408 -13.2408 -13.2408 -13.2408 -3.1539 -3.1539 -3.1539 -3.1539 -2.9070 -2.9070 -2.9070 -2.9070 -2.8116 -2.8116 -2.8116 -2.8116 -2.4887 -2.4887 -2.4887 -2.4887 -2.0554 -2.0554 -2.0554 -2.0554 -2.0239 -2.0239 k = 0.5000 0.5000 0.0375 ( 4836 PWs) bands (ev): -14.0741 -14.0741 -14.0741 -14.0741 -13.2402 -13.2402 -13.2402 -13.2402 -3.1574 -3.1574 -3.1574 -3.1574 -2.9113 -2.9113 -2.9113 -2.9113 -2.8089 -2.8089 -2.8089 -2.8089 -2.4884 -2.4884 -2.4884 -2.4884 -2.0555 -2.0555 -2.0555 -2.0555 -2.0236 -2.0236 k = 0.5000 0.5000 0.0562 ( 4812 PWs) bands (ev): -14.0738 -14.0738 -14.0738 -14.0738 -13.2393 -13.2393 -13.2393 -13.2393 -3.1631 -3.1631 -3.1631 -3.1631 -2.9185 -2.9185 -2.9185 -2.9185 -2.8044 -2.8044 -2.8044 -2.8044 -2.4879 -2.4879 -2.4879 -2.4879 -2.0557 -2.0557 -2.0557 -2.0557 -2.0231 -2.0231 k = 0.5000 0.5000 0.0750 ( 4804 PWs) bands (ev): -14.0732 -14.0732 -14.0732 -14.0732 -13.2379 -13.2379 -13.2379 -13.2379 -3.1709 -3.1709 -3.1709 -3.1709 -2.9285 -2.9285 -2.9285 -2.9285 -2.7985 -2.7985 -2.7985 -2.7985 -2.4872 -2.4872 -2.4872 -2.4872 -2.0560 -2.0560 -2.0560 -2.0560 -2.0223 -2.0223 k = 0.5000 0.5000 0.0937 ( 4804 PWs) bands (ev): -14.0725 -14.0725 -14.0725 -14.0725 -13.2362 -13.2362 -13.2362 -13.2362 -3.1804 -3.1804 -3.1804 -3.1804 -2.9413 -2.9413 -2.9413 -2.9413 -2.7912 -2.7912 -2.7912 -2.7912 -2.4864 -2.4864 -2.4864 -2.4864 -2.0563 -2.0563 -2.0563 -2.0563 -2.0214 -2.0214 k = 0.5000 0.5000 0.1125 ( 4812 PWs) bands (ev): -14.0717 -14.0717 -14.0717 -14.0717 -13.2341 -13.2341 -13.2341 -13.2341 -3.1917 -3.1917 -3.1917 -3.1917 -2.9567 -2.9567 -2.9567 -2.9567 -2.7828 -2.7828 -2.7828 -2.7828 -2.4854 -2.4854 -2.4854 -2.4854 -2.0568 -2.0568 -2.0568 -2.0568 -2.0201 -2.0201 k = 0.5000 0.5000 0.1312 ( 4800 PWs) bands (ev): -14.0707 -14.0707 -14.0707 -14.0707 -13.2316 -13.2316 -13.2316 -13.2316 -3.2043 -3.2043 -3.2043 -3.2043 -2.9747 -2.9747 -2.9747 -2.9747 -2.7735 -2.7735 -2.7735 -2.7735 -2.4842 -2.4842 -2.4842 -2.4842 -2.0573 -2.0573 -2.0573 -2.0573 -2.0185 -2.0185 k = 0.5000 0.5000 0.1499 ( 4800 PWs) bands (ev): -14.0696 -14.0696 -14.0696 -14.0696 -13.2288 -13.2288 -13.2288 -13.2288 -3.2181 -3.2181 -3.2181 -3.2181 -2.9952 -2.9952 -2.9952 -2.9952 -2.7633 -2.7633 -2.7633 -2.7633 -2.4829 -2.4829 -2.4829 -2.4829 -2.0578 -2.0578 -2.0578 -2.0578 -2.0166 -2.0166 k = 0.5000 0.5000 0.1687 ( 4800 PWs) bands (ev): -14.0684 -14.0684 -14.0684 -14.0684 -13.2257 -13.2257 -13.2257 -13.2257 -3.2329 -3.2329 -3.2329 -3.2329 -3.0180 -3.0180 -3.0180 -3.0180 -2.7526 -2.7526 -2.7526 -2.7526 -2.4814 -2.4814 -2.4814 -2.4814 -2.0583 -2.0583 -2.0583 -2.0583 -2.0142 -2.0142 k = 0.5000 0.5000 0.1874 ( 4800 PWs) bands (ev): -14.0670 -14.0670 -14.0670 -14.0670 -13.2223 -13.2223 -13.2223 -13.2223 -3.2487 -3.2487 -3.2487 -3.2487 -3.0429 -3.0429 -3.0429 -3.0429 -2.7415 -2.7415 -2.7415 -2.7415 -2.4797 -2.4797 -2.4797 -2.4797 -2.0588 -2.0588 -2.0588 -2.0588 -2.0116 -2.0116 k = 0.5000 0.5000 0.2062 ( 4800 PWs) bands (ev): -14.0655 -14.0655 -14.0655 -14.0655 -13.2186 -13.2186 -13.2186 -13.2186 -3.2651 -3.2651 -3.2651 -3.2651 -3.0698 -3.0698 -3.0698 -3.0698 -2.7299 -2.7299 -2.7299 -2.7299 -2.4780 -2.4780 -2.4780 -2.4780 -2.0592 -2.0592 -2.0592 -2.0591 -2.0086 -2.0086 k = 0.5000 0.5000 0.2249 ( 4800 PWs) bands (ev): -14.0640 -14.0640 -14.0640 -14.0640 -13.2146 -13.2146 -13.2146 -13.2146 -3.2821 -3.2821 -3.2821 -3.2821 -3.0986 -3.0986 -3.0986 -3.0986 -2.7182 -2.7182 -2.7182 -2.7182 -2.4761 -2.4761 -2.4761 -2.4761 -2.0594 -2.0594 -2.0594 -2.0594 -2.0052 -2.0052 k = 0.5000 0.5000 0.2436 ( 4808 PWs) bands (ev): -14.0623 -14.0623 -14.0623 -14.0623 -13.2104 -13.2104 -13.2104 -13.2104 -3.2996 -3.2996 -3.2996 -3.2996 -3.1289 -3.1289 -3.1289 -3.1289 -2.7062 -2.7062 -2.7062 -2.7062 -2.4741 -2.4741 -2.4741 -2.4741 -2.0595 -2.0595 -2.0595 -2.0594 -2.0016 -2.0016 k = 0.5000 0.5000 0.2624 ( 4808 PWs) bands (ev): -14.0606 -14.0606 -14.0606 -14.0606 -13.2060 -13.2060 -13.2060 -13.2060 -3.3174 -3.3174 -3.3174 -3.3174 -3.1606 -3.1606 -3.1606 -3.1606 -2.6942 -2.6942 -2.6942 -2.6942 -2.4720 -2.4720 -2.4720 -2.4720 -2.0593 -2.0593 -2.0593 -2.0593 -1.9977 -1.9977 k = 0.5000 0.5000 0.2811 ( 4816 PWs) bands (ev): -14.0587 -14.0587 -14.0587 -14.0587 -13.2013 -13.2013 -13.2013 -13.2013 -3.3355 -3.3355 -3.3355 -3.3355 -3.1934 -3.1934 -3.1934 -3.1934 -2.6822 -2.6822 -2.6822 -2.6822 -2.4698 -2.4698 -2.4698 -2.4698 -2.0590 -2.0590 -2.0590 -2.0590 -1.9935 -1.9935 k = 0.5000 0.5000 0.2999 ( 4816 PWs) bands (ev): -14.0569 -14.0569 -14.0569 -14.0569 -13.1965 -13.1965 -13.1965 -13.1965 -3.3537 -3.3537 -3.3537 -3.3537 -3.2271 -3.2271 -3.2271 -3.2271 -2.6702 -2.6702 -2.6702 -2.6702 -2.4675 -2.4675 -2.4675 -2.4675 -2.0585 -2.0585 -2.0585 -2.0585 -1.9891 -1.9891 k = 0.5000 0.5000 0.3186 ( 4824 PWs) bands (ev): -14.0549 -14.0549 -14.0549 -14.0549 -13.1916 -13.1916 -13.1916 -13.1916 -3.3721 -3.3721 -3.3721 -3.3721 -3.2614 -3.2614 -3.2614 -3.2614 -2.6583 -2.6583 -2.6583 -2.6583 -2.4652 -2.4652 -2.4652 -2.4652 -2.0578 -2.0578 -2.0578 -2.0578 -1.9845 -1.9845 k = 0.5000 0.5000 0.3374 ( 4820 PWs) bands (ev): -14.0529 -14.0529 -14.0529 -14.0529 -13.1866 -13.1866 -13.1866 -13.1866 -3.3905 -3.3905 -3.3905 -3.3905 -3.2961 -3.2961 -3.2961 -3.2961 -2.6465 -2.6465 -2.6465 -2.6465 -2.4628 -2.4628 -2.4628 -2.4628 -2.0569 -2.0569 -2.0569 -2.0569 -1.9798 -1.9798 k = 0.5000 0.5000 0.3561 ( 4812 PWs) bands (ev): -14.0509 -14.0509 -14.0509 -14.0509 -13.1814 -13.1814 -13.1814 -13.1814 -3.4089 -3.4089 -3.4089 -3.4089 -3.3308 -3.3308 -3.3308 -3.3308 -2.6349 -2.6349 -2.6349 -2.6349 -2.4604 -2.4604 -2.4604 -2.4604 -2.0558 -2.0558 -2.0558 -2.0558 -1.9748 -1.9748 k = 0.5000 0.5000 0.3748 ( 4804 PWs) bands (ev): -14.0489 -14.0489 -14.0489 -14.0489 -13.1763 -13.1763 -13.1763 -13.1763 -3.4273 -3.4273 -3.4273 -3.4273 -3.3653 -3.3653 -3.3653 -3.3653 -2.6235 -2.6235 -2.6235 -2.6235 -2.4578 -2.4578 -2.4578 -2.4578 -2.0546 -2.0546 -2.0546 -2.0545 -1.9698 -1.9698 k = 0.5000 0.5000 0.3936 ( 4804 PWs) bands (ev): -14.0469 -14.0469 -14.0469 -14.0469 -13.1711 -13.1711 -13.1711 -13.1711 -3.4461 -3.4461 -3.4461 -3.4461 -3.3990 -3.3990 -3.3990 -3.3990 -2.6124 -2.6124 -2.6124 -2.6124 -2.4554 -2.4554 -2.4554 -2.4554 -2.0532 -2.0532 -2.0532 -2.0531 -1.9647 -1.9647 k = 0.5000 0.5000 0.4123 ( 4816 PWs) bands (ev): -14.0449 -14.0449 -14.0449 -14.0449 -13.1659 -13.1659 -13.1659 -13.1659 -3.4657 -3.4657 -3.4657 -3.4657 -3.4309 -3.4309 -3.4309 -3.4309 -2.6016 -2.6016 -2.6016 -2.6016 -2.4530 -2.4530 -2.4530 -2.4530 -2.0517 -2.0517 -2.0517 -2.0517 -1.9596 -1.9596 k = 0.5000 0.5000 0.4311 ( 4812 PWs) bands (ev): -14.0429 -14.0429 -14.0429 -14.0429 -13.1608 -13.1608 -13.1608 -13.1608 -3.4879 -3.4879 -3.4879 -3.4879 -3.4592 -3.4592 -3.4592 -3.4592 -2.5912 -2.5912 -2.5912 -2.5912 -2.4506 -2.4506 -2.4506 -2.4506 -2.0501 -2.0501 -2.0500 -2.0500 -1.9545 -1.9545 k = 0.5000 0.5000 0.4498 ( 4812 PWs) bands (ev): -14.0410 -14.0410 -14.0410 -14.0410 -13.1558 -13.1558 -13.1558 -13.1558 -3.5142 -3.5142 -3.5142 -3.5142 -3.4821 -3.4821 -3.4821 -3.4821 -2.5811 -2.5811 -2.5811 -2.5811 -2.4482 -2.4482 -2.4482 -2.4482 -2.0484 -2.0484 -2.0484 -2.0484 -1.9494 -1.9494 k = 0.5000 0.5000 0.4686 ( 4804 PWs) bands (ev): -14.0391 -14.0391 -14.0391 -14.0391 -13.1509 -13.1509 -13.1509 -13.1509 -3.5430 -3.5430 -3.5430 -3.5430 -3.5008 -3.5008 -3.5008 -3.5008 -2.5714 -2.5714 -2.5714 -2.5714 -2.4459 -2.4459 -2.4459 -2.4459 -2.0466 -2.0466 -2.0466 -2.0466 -1.9443 -1.9443 k = 0.5000 0.5000 0.4873 ( 4804 PWs) bands (ev): -14.0372 -14.0372 -14.0372 -14.0372 -13.1461 -13.1461 -13.1461 -13.1461 -3.5723 -3.5723 -3.5723 -3.5723 -3.5171 -3.5171 -3.5171 -3.5171 -2.5622 -2.5622 -2.5622 -2.5622 -2.4437 -2.4437 -2.4437 -2.4437 -2.0449 -2.0449 -2.0449 -2.0448 -1.9394 -1.9394 k = 0.5000 0.5000 0.5060 ( 4804 PWs) bands (ev): -14.0354 -14.0354 -14.0354 -14.0354 -13.1415 -13.1415 -13.1415 -13.1415 -3.6008 -3.6008 -3.6008 -3.6008 -3.5321 -3.5321 -3.5321 -3.5321 -2.5534 -2.5534 -2.5534 -2.5534 -2.4415 -2.4415 -2.4415 -2.4415 -2.0431 -2.0431 -2.0431 -2.0431 -1.9346 -1.9346 k = 0.5000 0.5000 0.5248 ( 4796 PWs) bands (ev): -14.0338 -14.0338 -14.0338 -14.0338 -13.1371 -13.1371 -13.1371 -13.1371 -3.6281 -3.6281 -3.6281 -3.6281 -3.5459 -3.5459 -3.5459 -3.5459 -2.5452 -2.5452 -2.5452 -2.5452 -2.4395 -2.4395 -2.4395 -2.4395 -2.0414 -2.0414 -2.0414 -2.0413 -1.9300 -1.9300 k = 0.5000 0.5000 0.5435 ( 4816 PWs) bands (ev): -14.0322 -14.0322 -14.0322 -14.0322 -13.1330 -13.1330 -13.1330 -13.1330 -3.6540 -3.6540 -3.6540 -3.6540 -3.5587 -3.5587 -3.5587 -3.5587 -2.5375 -2.5375 -2.5375 -2.5375 -2.4376 -2.4376 -2.4376 -2.4376 -2.0397 -2.0397 -2.0397 -2.0397 -1.9257 -1.9257 k = 0.5000 0.5000 0.5623 ( 4832 PWs) bands (ev): -14.0307 -14.0307 -14.0307 -14.0307 -13.1291 -13.1291 -13.1291 -13.1291 -3.6781 -3.6781 -3.6781 -3.6781 -3.5705 -3.5705 -3.5705 -3.5705 -2.5303 -2.5303 -2.5303 -2.5303 -2.4358 -2.4358 -2.4358 -2.4358 -2.0381 -2.0381 -2.0381 -2.0381 -1.9216 -1.9216 k = 0.5000 0.5000 0.5810 ( 4832 PWs) bands (ev): -14.0293 -14.0293 -14.0293 -14.0293 -13.1255 -13.1255 -13.1255 -13.1255 -3.7003 -3.7003 -3.7003 -3.7003 -3.5813 -3.5813 -3.5813 -3.5813 -2.5238 -2.5238 -2.5238 -2.5238 -2.4341 -2.4341 -2.4341 -2.4341 -2.0365 -2.0365 -2.0365 -2.0365 -1.9178 -1.9178 k = 0.5000 0.5000 0.5998 ( 4840 PWs) bands (ev): -14.0280 -14.0280 -14.0280 -14.0280 -13.1222 -13.1222 -13.1222 -13.1222 -3.7205 -3.7205 -3.7205 -3.7205 -3.5910 -3.5910 -3.5910 -3.5910 -2.5179 -2.5179 -2.5179 -2.5179 -2.4327 -2.4327 -2.4327 -2.4327 -2.0351 -2.0351 -2.0351 -2.0351 -1.9143 -1.9143 k = 0.5000 0.5000 0.6185 ( 4832 PWs) bands (ev): -14.0269 -14.0269 -14.0269 -14.0269 -13.1192 -13.1192 -13.1192 -13.1192 -3.7386 -3.7386 -3.7386 -3.7386 -3.5997 -3.5997 -3.5997 -3.5997 -2.5126 -2.5126 -2.5126 -2.5126 -2.4313 -2.4313 -2.4313 -2.4313 -2.0338 -2.0338 -2.0338 -2.0338 -1.9110 -1.9110 k = 0.5000 0.5000 0.6372 ( 4848 PWs) bands (ev): -14.0259 -14.0259 -14.0259 -14.0259 -13.1166 -13.1166 -13.1166 -13.1166 -3.7545 -3.7545 -3.7545 -3.7545 -3.6073 -3.6073 -3.6073 -3.6073 -2.5079 -2.5079 -2.5079 -2.5079 -2.4301 -2.4301 -2.4301 -2.4301 -2.0327 -2.0327 -2.0327 -2.0327 -1.9083 -1.9083 k = 0.5000 0.5000 0.6560 ( 4840 PWs) bands (ev): -14.0250 -14.0250 -14.0250 -14.0250 -13.1143 -13.1143 -13.1143 -13.1143 -3.7681 -3.7681 -3.7681 -3.7681 -3.6138 -3.6138 -3.6138 -3.6138 -2.5040 -2.5040 -2.5040 -2.5040 -2.4291 -2.4291 -2.4291 -2.4291 -2.0317 -2.0317 -2.0317 -2.0316 -1.9059 -1.9059 k = 0.5000 0.5000 0.6747 ( 4840 PWs) bands (ev): -14.0243 -14.0243 -14.0243 -14.0243 -13.1125 -13.1125 -13.1125 -13.1125 -3.7792 -3.7792 -3.7792 -3.7792 -3.6191 -3.6191 -3.6191 -3.6191 -2.5007 -2.5007 -2.5007 -2.5007 -2.4282 -2.4282 -2.4282 -2.4282 -2.0308 -2.0308 -2.0308 -2.0308 -1.9038 -1.9038 k = 0.5000 0.5000 0.6935 ( 4840 PWs) bands (ev): -14.0238 -14.0238 -14.0238 -14.0238 -13.1110 -13.1110 -13.1110 -13.1110 -3.7880 -3.7880 -3.7880 -3.7880 -3.6233 -3.6233 -3.6233 -3.6233 -2.4982 -2.4982 -2.4982 -2.4982 -2.4275 -2.4275 -2.4275 -2.4275 -2.0302 -2.0302 -2.0302 -2.0301 -1.9022 -1.9022 k = 0.5000 0.5000 0.7122 ( 4832 PWs) bands (ev): -14.0234 -14.0234 -14.0234 -14.0234 -13.1100 -13.1100 -13.1100 -13.1100 -3.7943 -3.7943 -3.7943 -3.7943 -3.6262 -3.6262 -3.6262 -3.6262 -2.4964 -2.4964 -2.4964 -2.4964 -2.4271 -2.4271 -2.4271 -2.4271 -2.0297 -2.0297 -2.0297 -2.0297 -1.9011 -1.9011 k = 0.5000 0.5000 0.7309 ( 4824 PWs) bands (ev): -14.0231 -14.0231 -14.0231 -14.0231 -13.1093 -13.1093 -13.1093 -13.1093 -3.7981 -3.7981 -3.7981 -3.7981 -3.6280 -3.6280 -3.6280 -3.6280 -2.4953 -2.4953 -2.4953 -2.4953 -2.4267 -2.4267 -2.4267 -2.4267 -2.0294 -2.0294 -2.0294 -2.0294 -1.9004 -1.9004 k = 0.5000 0.5000 0.7497 ( 4824 PWs) bands (ev): -14.0230 -14.0230 -14.0230 -14.0230 -13.1091 -13.1091 -13.1091 -13.1091 -3.7993 -3.7993 -3.7993 -3.7993 -3.6286 -3.6286 -3.6286 -3.6286 -2.4949 -2.4949 -2.4949 -2.4949 -2.4266 -2.4266 -2.4266 -2.4266 -2.0293 -2.0293 -2.0293 -2.0293 -1.9001 -1.9001 Writing output data file SN.save init_run : 0.25s CPU 0.37s WALL ( 1 calls) electrons : 51.04s CPU 52.00s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.03s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 51.04s CPU 52.00s 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 : 0.05s CPU 0.08s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 311 calls) cegterg : 45.50s CPU 46.17s WALL ( 318 calls) Called by sum_band: Called by *egterg: h_psi : 28.06s CPU 29.01s WALL ( 4774 calls) s_psi : 1.48s CPU 1.49s WALL ( 4774 calls) g_psi : 0.13s CPU 0.12s WALL ( 4145 calls) cdiaghg : 14.22s CPU 14.06s WALL ( 4456 calls) cegterg:over : 1.90s CPU 1.89s WALL ( 4145 calls) cegterg:upda : 1.49s CPU 1.50s WALL ( 4145 calls) cegterg:last : 1.03s CPU 1.11s WALL ( 940 calls) cdiaghg:chol : 0.85s CPU 0.82s WALL ( 4456 calls) cdiaghg:inve : 0.24s CPU 0.31s WALL ( 4456 calls) cdiaghg:para : 0.93s CPU 0.86s WALL ( 8912 calls) Called by h_psi: h_psi:vloc : 24.86s CPU 25.57s WALL ( 4774 calls) h_psi:vnl : 3.15s CPU 3.35s WALL ( 4774 calls) add_vuspsi : 1.49s CPU 1.66s WALL ( 4774 calls) General routines calbec : 1.65s CPU 1.68s WALL ( 4774 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 22.34s CPU 22.98s WALL ( 340872 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.13s CPU 0.14s WALL ( 622 calls) Parallel routines fft_scatter : 10.22s CPU 10.46s WALL ( 340895 calls) PWSCF : 1m 1.60s CPU 1m13.21s WALL This run was terminated on: 20:57:18 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=