Program PWSCF v.5.4.0 starts on 3Aug2017 at 20:22:21 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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: ./AlH3.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 54 44 12 2391 1793 272 Max 56 45 13 2395 1813 281 Sum 1963 1613 467 86139 64849 9991 bravais-lattice index = 14 lattice parameter (alat) = 10.1679 a.u. unit-cell volume = 1542.4161 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 222.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.167897 celldm(2)= 1.073313 celldm(3)= 1.367041 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 1.073313 0.000000 ) a(3) = ( 0.000000 0.000000 1.367041 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.931695 -0.000000 ) b(3) = ( 0.000000 0.000000 0.731507 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) Al 3.00 26.98150 Al( 1.00) 8 Sym. Ops., with inversion, found ( 4 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 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5366566 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6835207 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5366566 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.6835207 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5366566 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.6835207 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.5366566 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6835207 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 332 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030120 k( 2) = ( 0.0166667 -0.0000000 -0.0000000), wk = 0.0030120 k( 3) = ( 0.0333333 -0.0000000 -0.0000000), wk = 0.0030120 k( 4) = ( 0.0500000 -0.0000000 -0.0000000), wk = 0.0030120 k( 5) = ( 0.0666667 -0.0000000 -0.0000000), wk = 0.0030120 k( 6) = ( 0.0833333 -0.0000000 -0.0000000), wk = 0.0030120 k( 7) = ( 0.1000000 -0.0000000 -0.0000000), wk = 0.0030120 k( 8) = ( 0.1166667 -0.0000000 -0.0000000), wk = 0.0030120 k( 9) = ( 0.1333333 -0.0000000 -0.0000000), wk = 0.0030120 k( 10) = ( 0.1500000 -0.0000000 -0.0000000), wk = 0.0030120 k( 11) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0030120 k( 12) = ( 0.1833333 -0.0000000 -0.0000000), wk = 0.0030120 k( 13) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0030120 k( 14) = ( 0.2166667 -0.0000000 -0.0000000), wk = 0.0030120 k( 15) = ( 0.2333333 -0.0000000 -0.0000000), wk = 0.0030120 k( 16) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0030120 k( 17) = ( 0.2666667 -0.0000000 -0.0000000), wk = 0.0030120 k( 18) = ( 0.2833333 -0.0000000 -0.0000000), wk = 0.0030120 k( 19) = ( 0.3000000 -0.0000000 -0.0000000), wk = 0.0030120 k( 20) = ( 0.3166667 -0.0000000 -0.0000000), wk = 0.0030120 k( 21) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0030120 k( 22) = ( 0.3500000 -0.0000000 -0.0000000), wk = 0.0030120 k( 23) = ( 0.3666667 -0.0000000 -0.0000000), wk = 0.0030120 k( 24) = ( 0.3833333 -0.0000000 -0.0000000), wk = 0.0030120 k( 25) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0030120 k( 26) = ( 0.4166667 -0.0000000 -0.0000000), wk = 0.0030120 k( 27) = ( 0.4333333 -0.0000000 -0.0000000), wk = 0.0030120 k( 28) = ( 0.4500000 -0.0000000 -0.0000000), wk = 0.0030120 k( 29) = ( 0.4666667 -0.0000000 -0.0000000), wk = 0.0030120 k( 30) = ( 0.4833333 -0.0000000 -0.0000000), wk = 0.0030120 k( 31) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0030120 k( 32) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0030120 k( 33) = ( 0.5000000 0.0166374 -0.0000000), wk = 0.0030120 k( 34) = ( 0.5000000 0.0332748 -0.0000000), wk = 0.0030120 k( 35) = ( 0.5000000 0.0499122 -0.0000000), wk = 0.0030120 k( 36) = ( 0.5000000 0.0665496 -0.0000000), wk = 0.0030120 k( 37) = ( 0.5000000 0.0831870 -0.0000000), wk = 0.0030120 k( 38) = ( 0.5000000 0.0998244 -0.0000000), wk = 0.0030120 k( 39) = ( 0.5000000 0.1164618 -0.0000000), wk = 0.0030120 k( 40) = ( 0.5000000 0.1330992 -0.0000000), wk = 0.0030120 k( 41) = ( 0.5000000 0.1497366 -0.0000000), wk = 0.0030120 k( 42) = ( 0.5000000 0.1663740 -0.0000000), wk = 0.0030120 k( 43) = ( 0.5000000 0.1830114 -0.0000000), wk = 0.0030120 k( 44) = ( 0.5000000 0.1996488 -0.0000000), wk = 0.0030120 k( 45) = ( 0.5000000 0.2162862 -0.0000000), wk = 0.0030120 k( 46) = ( 0.5000000 0.2329236 -0.0000000), wk = 0.0030120 k( 47) = ( 0.5000000 0.2495610 -0.0000000), wk = 0.0030120 k( 48) = ( 0.5000000 0.2661985 -0.0000000), wk = 0.0030120 k( 49) = ( 0.5000000 0.2828359 -0.0000000), wk = 0.0030120 k( 50) = ( 0.5000000 0.2994733 -0.0000000), wk = 0.0030120 k( 51) = ( 0.5000000 0.3161107 -0.0000000), wk = 0.0030120 k( 52) = ( 0.5000000 0.3327481 -0.0000000), wk = 0.0030120 k( 53) = ( 0.5000000 0.3493855 -0.0000000), wk = 0.0030120 k( 54) = ( 0.5000000 0.3660229 -0.0000000), wk = 0.0030120 k( 55) = ( 0.5000000 0.3826603 -0.0000000), wk = 0.0030120 k( 56) = ( 0.5000000 0.3992977 -0.0000000), wk = 0.0030120 k( 57) = ( 0.5000000 0.4159351 -0.0000000), wk = 0.0030120 k( 58) = ( 0.5000000 0.4325725 -0.0000000), wk = 0.0030120 k( 59) = ( 0.5000000 0.4492099 -0.0000000), wk = 0.0030120 k( 60) = ( 0.5000000 0.4658473 -0.0000000), wk = 0.0030120 k( 61) = ( 0.5000000 0.4658473 -0.0000000), wk = 0.0030120 k( 62) = ( 0.4833333 0.4658473 -0.0000000), wk = 0.0030120 k( 63) = ( 0.4666667 0.4658473 -0.0000000), wk = 0.0030120 k( 64) = ( 0.4500000 0.4658473 -0.0000000), wk = 0.0030120 k( 65) = ( 0.4333333 0.4658473 -0.0000000), wk = 0.0030120 k( 66) = ( 0.4166667 0.4658473 -0.0000000), wk = 0.0030120 k( 67) = ( 0.4000000 0.4658473 -0.0000000), wk = 0.0030120 k( 68) = ( 0.3833333 0.4658473 -0.0000000), wk = 0.0030120 k( 69) = ( 0.3666667 0.4658473 -0.0000000), wk = 0.0030120 k( 70) = ( 0.3500000 0.4658473 -0.0000000), wk = 0.0030120 k( 71) = ( 0.3333333 0.4658473 -0.0000000), wk = 0.0030120 k( 72) = ( 0.3166667 0.4658473 -0.0000000), wk = 0.0030120 k( 73) = ( 0.3000000 0.4658473 -0.0000000), wk = 0.0030120 k( 74) = ( 0.2833333 0.4658473 -0.0000000), wk = 0.0030120 k( 75) = ( 0.2666667 0.4658473 -0.0000000), wk = 0.0030120 k( 76) = ( 0.2500000 0.4658473 -0.0000000), wk = 0.0030120 k( 77) = ( 0.2333333 0.4658473 -0.0000000), wk = 0.0030120 k( 78) = ( 0.2166667 0.4658473 -0.0000000), wk = 0.0030120 k( 79) = ( 0.2000000 0.4658473 -0.0000000), wk = 0.0030120 k( 80) = ( 0.1833333 0.4658473 -0.0000000), wk = 0.0030120 k( 81) = ( 0.1666667 0.4658473 -0.0000000), wk = 0.0030120 k( 82) = ( 0.1500000 0.4658473 -0.0000000), wk = 0.0030120 k( 83) = ( 0.1333333 0.4658473 -0.0000000), wk = 0.0030120 k( 84) = ( 0.1166667 0.4658473 -0.0000000), wk = 0.0030120 k( 85) = ( 0.1000000 0.4658473 -0.0000000), wk = 0.0030120 k( 86) = ( 0.0833333 0.4658473 -0.0000000), wk = 0.0030120 k( 87) = ( 0.0666667 0.4658473 -0.0000000), wk = 0.0030120 k( 88) = ( 0.0500000 0.4658473 -0.0000000), wk = 0.0030120 k( 89) = ( 0.0333333 0.4658473 -0.0000000), wk = 0.0030120 k( 90) = ( 0.0166667 0.4658473 -0.0000000), wk = 0.0030120 k( 91) = ( 0.0000000 0.4658473 -0.0000000), wk = 0.0030120 k( 92) = ( 0.0000000 0.4658473 -0.0000000), wk = 0.0030120 k( 93) = ( 0.0000000 0.4492099 -0.0000000), wk = 0.0030120 k( 94) = ( 0.0000000 0.4325725 -0.0000000), wk = 0.0030120 k( 95) = ( 0.0000000 0.4159351 -0.0000000), wk = 0.0030120 k( 96) = ( 0.0000000 0.3992977 -0.0000000), wk = 0.0030120 k( 97) = ( 0.0000000 0.3826603 -0.0000000), wk = 0.0030120 k( 98) = ( 0.0000000 0.3660229 -0.0000000), wk = 0.0030120 k( 99) = ( 0.0000000 0.3493855 -0.0000000), wk = 0.0030120 k( 100) = ( 0.0000000 0.3327481 -0.0000000), wk = 0.0030120 k( 101) = ( 0.0000000 0.3161107 -0.0000000), wk = 0.0030120 k( 102) = ( 0.0000000 0.2994733 -0.0000000), wk = 0.0030120 k( 103) = ( 0.0000000 0.2828359 -0.0000000), wk = 0.0030120 k( 104) = ( 0.0000000 0.2661985 -0.0000000), wk = 0.0030120 k( 105) = ( 0.0000000 0.2495610 -0.0000000), wk = 0.0030120 k( 106) = ( 0.0000000 0.2329236 -0.0000000), wk = 0.0030120 k( 107) = ( 0.0000000 0.2162862 -0.0000000), wk = 0.0030120 k( 108) = ( 0.0000000 0.1996488 -0.0000000), wk = 0.0030120 k( 109) = ( 0.0000000 0.1830114 -0.0000000), wk = 0.0030120 k( 110) = ( 0.0000000 0.1663740 -0.0000000), wk = 0.0030120 k( 111) = ( 0.0000000 0.1497366 -0.0000000), wk = 0.0030120 k( 112) = ( 0.0000000 0.1330992 -0.0000000), wk = 0.0030120 k( 113) = ( 0.0000000 0.1164618 -0.0000000), wk = 0.0030120 k( 114) = ( 0.0000000 0.0998244 -0.0000000), wk = 0.0030120 k( 115) = ( 0.0000000 0.0831870 -0.0000000), wk = 0.0030120 k( 116) = ( 0.0000000 0.0665496 -0.0000000), wk = 0.0030120 k( 117) = ( 0.0000000 0.0499122 -0.0000000), wk = 0.0030120 k( 118) = ( 0.0000000 0.0332748 -0.0000000), wk = 0.0030120 k( 119) = ( 0.0000000 0.0166374 -0.0000000), wk = 0.0030120 k( 120) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030120 k( 121) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030120 k( 122) = ( 0.0000000 0.0000000 0.0166252), wk = 0.0030120 k( 123) = ( 0.0000000 0.0000000 0.0332503), wk = 0.0030120 k( 124) = ( 0.0000000 0.0000000 0.0498755), wk = 0.0030120 k( 125) = ( 0.0000000 0.0000000 0.0665006), wk = 0.0030120 k( 126) = ( 0.0000000 0.0000000 0.0831258), wk = 0.0030120 k( 127) = ( 0.0000000 0.0000000 0.0997509), wk = 0.0030120 k( 128) = ( 0.0000000 0.0000000 0.1163761), wk = 0.0030120 k( 129) = ( 0.0000000 0.0000000 0.1330012), wk = 0.0030120 k( 130) = ( 0.0000000 0.0000000 0.1496264), wk = 0.0030120 k( 131) = ( 0.0000000 0.0000000 0.1662515), wk = 0.0030120 k( 132) = ( 0.0000000 0.0000000 0.1828767), wk = 0.0030120 k( 133) = ( 0.0000000 0.0000000 0.1995018), wk = 0.0030120 k( 134) = ( 0.0000000 0.0000000 0.2161270), wk = 0.0030120 k( 135) = ( 0.0000000 0.0000000 0.2327522), wk = 0.0030120 k( 136) = ( 0.0000000 0.0000000 0.2493773), wk = 0.0030120 k( 137) = ( 0.0000000 0.0000000 0.2660025), wk = 0.0030120 k( 138) = ( 0.0000000 0.0000000 0.2826276), wk = 0.0030120 k( 139) = ( 0.0000000 0.0000000 0.2992528), wk = 0.0030120 k( 140) = ( 0.0000000 0.0000000 0.3158779), wk = 0.0030120 k( 141) = ( 0.0000000 0.0000000 0.3325031), wk = 0.0030120 k( 142) = ( 0.0000000 0.0000000 0.3491282), wk = 0.0030120 k( 143) = ( 0.0000000 0.0000000 0.3657534), wk = 0.0030120 k( 144) = ( 0.0000000 0.0000000 0.3657534), wk = 0.0030120 k( 145) = ( 0.0166667 -0.0000000 0.3657534), wk = 0.0030120 k( 146) = ( 0.0333333 -0.0000000 0.3657534), wk = 0.0030120 k( 147) = ( 0.0500000 -0.0000000 0.3657534), wk = 0.0030120 k( 148) = ( 0.0666667 -0.0000000 0.3657534), wk = 0.0030120 k( 149) = ( 0.0833333 -0.0000000 0.3657534), wk = 0.0030120 k( 150) = ( 0.1000000 -0.0000000 0.3657534), wk = 0.0030120 k( 151) = ( 0.1166667 -0.0000000 0.3657534), wk = 0.0030120 k( 152) = ( 0.1333333 -0.0000000 0.3657534), wk = 0.0030120 k( 153) = ( 0.1500000 -0.0000000 0.3657534), wk = 0.0030120 k( 154) = ( 0.1666667 -0.0000000 0.3657534), wk = 0.0030120 k( 155) = ( 0.1833333 -0.0000000 0.3657534), wk = 0.0030120 k( 156) = ( 0.2000000 -0.0000000 0.3657534), wk = 0.0030120 k( 157) = ( 0.2166667 -0.0000000 0.3657534), wk = 0.0030120 k( 158) = ( 0.2333333 -0.0000000 0.3657534), wk = 0.0030120 k( 159) = ( 0.2500000 -0.0000000 0.3657534), wk = 0.0030120 k( 160) = ( 0.2666667 -0.0000000 0.3657534), wk = 0.0030120 k( 161) = ( 0.2833333 -0.0000000 0.3657534), wk = 0.0030120 k( 162) = ( 0.3000000 -0.0000000 0.3657534), wk = 0.0030120 k( 163) = ( 0.3166667 -0.0000000 0.3657534), wk = 0.0030120 k( 164) = ( 0.3333333 -0.0000000 0.3657534), wk = 0.0030120 k( 165) = ( 0.3500000 -0.0000000 0.3657534), wk = 0.0030120 k( 166) = ( 0.3666667 -0.0000000 0.3657534), wk = 0.0030120 k( 167) = ( 0.3833333 -0.0000000 0.3657534), wk = 0.0030120 k( 168) = ( 0.4000000 -0.0000000 0.3657534), wk = 0.0030120 k( 169) = ( 0.4166667 -0.0000000 0.3657534), wk = 0.0030120 k( 170) = ( 0.4333333 -0.0000000 0.3657534), wk = 0.0030120 k( 171) = ( 0.4500000 -0.0000000 0.3657534), wk = 0.0030120 k( 172) = ( 0.4666667 -0.0000000 0.3657534), wk = 0.0030120 k( 173) = ( 0.4833333 -0.0000000 0.3657534), wk = 0.0030120 k( 174) = ( 0.5000000 -0.0000000 0.3657534), wk = 0.0030120 k( 175) = ( 0.5000000 -0.0000000 0.3657534), wk = 0.0030120 k( 176) = ( 0.5000000 0.0166374 0.3657534), wk = 0.0030120 k( 177) = ( 0.5000000 0.0332748 0.3657534), wk = 0.0030120 k( 178) = ( 0.5000000 0.0499122 0.3657534), wk = 0.0030120 k( 179) = ( 0.5000000 0.0665496 0.3657534), wk = 0.0030120 k( 180) = ( 0.5000000 0.0831870 0.3657534), wk = 0.0030120 k( 181) = ( 0.5000000 0.0998244 0.3657534), wk = 0.0030120 k( 182) = ( 0.5000000 0.1164618 0.3657534), wk = 0.0030120 k( 183) = ( 0.5000000 0.1330992 0.3657534), wk = 0.0030120 k( 184) = ( 0.5000000 0.1497366 0.3657534), wk = 0.0030120 k( 185) = ( 0.5000000 0.1663740 0.3657534), wk = 0.0030120 k( 186) = ( 0.5000000 0.1830114 0.3657534), wk = 0.0030120 k( 187) = ( 0.5000000 0.1996488 0.3657534), wk = 0.0030120 k( 188) = ( 0.5000000 0.2162862 0.3657534), wk = 0.0030120 k( 189) = ( 0.5000000 0.2329236 0.3657534), wk = 0.0030120 k( 190) = ( 0.5000000 0.2495610 0.3657534), wk = 0.0030120 k( 191) = ( 0.5000000 0.2661985 0.3657534), wk = 0.0030120 k( 192) = ( 0.5000000 0.2828359 0.3657534), wk = 0.0030120 k( 193) = ( 0.5000000 0.2994733 0.3657534), wk = 0.0030120 k( 194) = ( 0.5000000 0.3161107 0.3657534), wk = 0.0030120 k( 195) = ( 0.5000000 0.3327481 0.3657534), wk = 0.0030120 k( 196) = ( 0.5000000 0.3493855 0.3657534), wk = 0.0030120 k( 197) = ( 0.5000000 0.3660229 0.3657534), wk = 0.0030120 k( 198) = ( 0.5000000 0.3826603 0.3657534), wk = 0.0030120 k( 199) = ( 0.5000000 0.3992977 0.3657534), wk = 0.0030120 k( 200) = ( 0.5000000 0.4159351 0.3657534), wk = 0.0030120 k( 201) = ( 0.5000000 0.4325725 0.3657534), wk = 0.0030120 k( 202) = ( 0.5000000 0.4492099 0.3657534), wk = 0.0030120 k( 203) = ( 0.5000000 0.4658473 0.3657534), wk = 0.0030120 k( 204) = ( 0.5000000 0.4658473 0.3657534), wk = 0.0030120 k( 205) = ( 0.4833333 0.4658473 0.3657534), wk = 0.0030120 k( 206) = ( 0.4666667 0.4658473 0.3657534), wk = 0.0030120 k( 207) = ( 0.4500000 0.4658473 0.3657534), wk = 0.0030120 k( 208) = ( 0.4333333 0.4658473 0.3657534), wk = 0.0030120 k( 209) = ( 0.4166667 0.4658473 0.3657534), wk = 0.0030120 k( 210) = ( 0.4000000 0.4658473 0.3657534), wk = 0.0030120 k( 211) = ( 0.3833333 0.4658473 0.3657534), wk = 0.0030120 k( 212) = ( 0.3666667 0.4658473 0.3657534), wk = 0.0030120 k( 213) = ( 0.3500000 0.4658473 0.3657534), wk = 0.0030120 k( 214) = ( 0.3333333 0.4658473 0.3657534), wk = 0.0030120 k( 215) = ( 0.3166667 0.4658473 0.3657534), wk = 0.0030120 k( 216) = ( 0.3000000 0.4658473 0.3657534), wk = 0.0030120 k( 217) = ( 0.2833333 0.4658473 0.3657534), wk = 0.0030120 k( 218) = ( 0.2666667 0.4658473 0.3657534), wk = 0.0030120 k( 219) = ( 0.2500000 0.4658473 0.3657534), wk = 0.0030120 k( 220) = ( 0.2333333 0.4658473 0.3657534), wk = 0.0030120 k( 221) = ( 0.2166667 0.4658473 0.3657534), wk = 0.0030120 k( 222) = ( 0.2000000 0.4658473 0.3657534), wk = 0.0030120 k( 223) = ( 0.1833333 0.4658473 0.3657534), wk = 0.0030120 k( 224) = ( 0.1666667 0.4658473 0.3657534), wk = 0.0030120 k( 225) = ( 0.1500000 0.4658473 0.3657534), wk = 0.0030120 k( 226) = ( 0.1333333 0.4658473 0.3657534), wk = 0.0030120 k( 227) = ( 0.1166667 0.4658473 0.3657534), wk = 0.0030120 k( 228) = ( 0.1000000 0.4658473 0.3657534), wk = 0.0030120 k( 229) = ( 0.0833333 0.4658473 0.3657534), wk = 0.0030120 k( 230) = ( 0.0666667 0.4658473 0.3657534), wk = 0.0030120 k( 231) = ( 0.0500000 0.4658473 0.3657534), wk = 0.0030120 k( 232) = ( 0.0333333 0.4658473 0.3657534), wk = 0.0030120 k( 233) = ( 0.0166667 0.4658473 0.3657534), wk = 0.0030120 k( 234) = ( 0.0000000 0.4658473 0.3657534), wk = 0.0030120 k( 235) = ( 0.0000000 0.4658473 0.3657534), wk = 0.0030120 k( 236) = ( 0.0000000 0.4492099 0.3657534), wk = 0.0030120 k( 237) = ( 0.0000000 0.4325725 0.3657534), wk = 0.0030120 k( 238) = ( 0.0000000 0.4159351 0.3657534), wk = 0.0030120 k( 239) = ( 0.0000000 0.3992977 0.3657534), wk = 0.0030120 k( 240) = ( 0.0000000 0.3826603 0.3657534), wk = 0.0030120 k( 241) = ( 0.0000000 0.3660229 0.3657534), wk = 0.0030120 k( 242) = ( 0.0000000 0.3493855 0.3657534), wk = 0.0030120 k( 243) = ( 0.0000000 0.3327481 0.3657534), wk = 0.0030120 k( 244) = ( 0.0000000 0.3161107 0.3657534), wk = 0.0030120 k( 245) = ( 0.0000000 0.2994733 0.3657534), wk = 0.0030120 k( 246) = ( 0.0000000 0.2828359 0.3657534), wk = 0.0030120 k( 247) = ( 0.0000000 0.2661985 0.3657534), wk = 0.0030120 k( 248) = ( 0.0000000 0.2495610 0.3657534), wk = 0.0030120 k( 249) = ( 0.0000000 0.2329236 0.3657534), wk = 0.0030120 k( 250) = ( 0.0000000 0.2162862 0.3657534), wk = 0.0030120 k( 251) = ( 0.0000000 0.1996488 0.3657534), wk = 0.0030120 k( 252) = ( 0.0000000 0.1830114 0.3657534), wk = 0.0030120 k( 253) = ( 0.0000000 0.1663740 0.3657534), wk = 0.0030120 k( 254) = ( 0.0000000 0.1497366 0.3657534), wk = 0.0030120 k( 255) = ( 0.0000000 0.1330992 0.3657534), wk = 0.0030120 k( 256) = ( 0.0000000 0.1164618 0.3657534), wk = 0.0030120 k( 257) = ( 0.0000000 0.0998244 0.3657534), wk = 0.0030120 k( 258) = ( 0.0000000 0.0831870 0.3657534), wk = 0.0030120 k( 259) = ( 0.0000000 0.0665496 0.3657534), wk = 0.0030120 k( 260) = ( 0.0000000 0.0499122 0.3657534), wk = 0.0030120 k( 261) = ( 0.0000000 0.0332748 0.3657534), wk = 0.0030120 k( 262) = ( 0.0000000 0.0166374 0.3657534), wk = 0.0030120 k( 263) = ( 0.0000000 0.0000000 0.3657534), wk = 0.0030120 k( 264) = ( 0.0000000 0.4658473 -0.0000000), wk = 0.0030120 k( 265) = ( 0.0000000 0.4658473 0.0166252), wk = 0.0030120 k( 266) = ( 0.0000000 0.4658473 0.0332503), wk = 0.0030120 k( 267) = ( 0.0000000 0.4658473 0.0498755), wk = 0.0030120 k( 268) = ( 0.0000000 0.4658473 0.0665006), wk = 0.0030120 k( 269) = ( 0.0000000 0.4658473 0.0831258), wk = 0.0030120 k( 270) = ( 0.0000000 0.4658473 0.0997509), wk = 0.0030120 k( 271) = ( 0.0000000 0.4658473 0.1163761), wk = 0.0030120 k( 272) = ( 0.0000000 0.4658473 0.1330012), wk = 0.0030120 k( 273) = ( 0.0000000 0.4658473 0.1496264), wk = 0.0030120 k( 274) = ( 0.0000000 0.4658473 0.1662515), wk = 0.0030120 k( 275) = ( 0.0000000 0.4658473 0.1828767), wk = 0.0030120 k( 276) = ( 0.0000000 0.4658473 0.1995018), wk = 0.0030120 k( 277) = ( 0.0000000 0.4658473 0.2161270), wk = 0.0030120 k( 278) = ( 0.0000000 0.4658473 0.2327522), wk = 0.0030120 k( 279) = ( 0.0000000 0.4658473 0.2493773), wk = 0.0030120 k( 280) = ( 0.0000000 0.4658473 0.2660025), wk = 0.0030120 k( 281) = ( 0.0000000 0.4658473 0.2826276), wk = 0.0030120 k( 282) = ( 0.0000000 0.4658473 0.2992528), wk = 0.0030120 k( 283) = ( 0.0000000 0.4658473 0.3158779), wk = 0.0030120 k( 284) = ( 0.0000000 0.4658473 0.3325031), wk = 0.0030120 k( 285) = ( 0.0000000 0.4658473 0.3491282), wk = 0.0030120 k( 286) = ( 0.0000000 0.4658473 0.3657534), wk = 0.0030120 k( 287) = ( 0.5000000 -0.0000000 0.3657534), wk = 0.0030120 k( 288) = ( 0.5000000 -0.0000000 0.3491282), wk = 0.0030120 k( 289) = ( 0.5000000 -0.0000000 0.3325031), wk = 0.0030120 k( 290) = ( 0.5000000 -0.0000000 0.3158779), wk = 0.0030120 k( 291) = ( 0.5000000 -0.0000000 0.2992528), wk = 0.0030120 k( 292) = ( 0.5000000 -0.0000000 0.2826276), wk = 0.0030120 k( 293) = ( 0.5000000 -0.0000000 0.2660025), wk = 0.0030120 k( 294) = ( 0.5000000 -0.0000000 0.2493773), wk = 0.0030120 k( 295) = ( 0.5000000 -0.0000000 0.2327522), wk = 0.0030120 k( 296) = ( 0.5000000 -0.0000000 0.2161270), wk = 0.0030120 k( 297) = ( 0.5000000 -0.0000000 0.1995018), wk = 0.0030120 k( 298) = ( 0.5000000 -0.0000000 0.1828767), wk = 0.0030120 k( 299) = ( 0.5000000 -0.0000000 0.1662515), wk = 0.0030120 k( 300) = ( 0.5000000 -0.0000000 0.1496264), wk = 0.0030120 k( 301) = ( 0.5000000 -0.0000000 0.1330012), wk = 0.0030120 k( 302) = ( 0.5000000 -0.0000000 0.1163761), wk = 0.0030120 k( 303) = ( 0.5000000 -0.0000000 0.0997509), wk = 0.0030120 k( 304) = ( 0.5000000 -0.0000000 0.0831258), wk = 0.0030120 k( 305) = ( 0.5000000 -0.0000000 0.0665006), wk = 0.0030120 k( 306) = ( 0.5000000 -0.0000000 0.0498755), wk = 0.0030120 k( 307) = ( 0.5000000 -0.0000000 0.0332503), wk = 0.0030120 k( 308) = ( 0.5000000 -0.0000000 0.0166252), wk = 0.0030120 k( 309) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0030120 k( 310) = ( 0.5000000 0.4658473 -0.0000000), wk = 0.0030120 k( 311) = ( 0.5000000 0.4658473 0.0166252), wk = 0.0030120 k( 312) = ( 0.5000000 0.4658473 0.0332503), wk = 0.0030120 k( 313) = ( 0.5000000 0.4658473 0.0498755), wk = 0.0030120 k( 314) = ( 0.5000000 0.4658473 0.0665006), wk = 0.0030120 k( 315) = ( 0.5000000 0.4658473 0.0831258), wk = 0.0030120 k( 316) = ( 0.5000000 0.4658473 0.0997509), wk = 0.0030120 k( 317) = ( 0.5000000 0.4658473 0.1163761), wk = 0.0030120 k( 318) = ( 0.5000000 0.4658473 0.1330012), wk = 0.0030120 k( 319) = ( 0.5000000 0.4658473 0.1496264), wk = 0.0030120 k( 320) = ( 0.5000000 0.4658473 0.1662515), wk = 0.0030120 k( 321) = ( 0.5000000 0.4658473 0.1828767), wk = 0.0030120 k( 322) = ( 0.5000000 0.4658473 0.1995018), wk = 0.0030120 k( 323) = ( 0.5000000 0.4658473 0.2161270), wk = 0.0030120 k( 324) = ( 0.5000000 0.4658473 0.2327522), wk = 0.0030120 k( 325) = ( 0.5000000 0.4658473 0.2493773), wk = 0.0030120 k( 326) = ( 0.5000000 0.4658473 0.2660025), wk = 0.0030120 k( 327) = ( 0.5000000 0.4658473 0.2826276), wk = 0.0030120 k( 328) = ( 0.5000000 0.4658473 0.2992528), wk = 0.0030120 k( 329) = ( 0.5000000 0.4658473 0.3158779), wk = 0.0030120 k( 330) = ( 0.5000000 0.4658473 0.3325031), wk = 0.0030120 k( 331) = ( 0.5000000 0.4658473 0.3491282), wk = 0.0030120 k( 332) = ( 0.5000000 0.4658473 0.3657534), wk = 0.0030120 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030120 k( 2) = ( 0.0166667 0.0000000 0.0000000), wk = 0.0030120 k( 3) = ( 0.0333333 0.0000000 0.0000000), wk = 0.0030120 k( 4) = ( 0.0500000 0.0000000 0.0000000), wk = 0.0030120 k( 5) = ( 0.0666667 0.0000000 0.0000000), wk = 0.0030120 k( 6) = ( 0.0833333 0.0000000 0.0000000), wk = 0.0030120 k( 7) = ( 0.1000000 0.0000000 0.0000000), wk = 0.0030120 k( 8) = ( 0.1166667 0.0000000 0.0000000), wk = 0.0030120 k( 9) = ( 0.1333333 0.0000000 0.0000000), wk = 0.0030120 k( 10) = ( 0.1500000 0.0000000 0.0000000), wk = 0.0030120 k( 11) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0030120 k( 12) = ( 0.1833333 0.0000000 0.0000000), wk = 0.0030120 k( 13) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0030120 k( 14) = ( 0.2166667 0.0000000 0.0000000), wk = 0.0030120 k( 15) = ( 0.2333333 0.0000000 0.0000000), wk = 0.0030120 k( 16) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0030120 k( 17) = ( 0.2666667 0.0000000 0.0000000), wk = 0.0030120 k( 18) = ( 0.2833333 0.0000000 0.0000000), wk = 0.0030120 k( 19) = ( 0.3000000 0.0000000 0.0000000), wk = 0.0030120 k( 20) = ( 0.3166667 0.0000000 0.0000000), wk = 0.0030120 k( 21) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0030120 k( 22) = ( 0.3500000 0.0000000 0.0000000), wk = 0.0030120 k( 23) = ( 0.3666667 0.0000000 0.0000000), wk = 0.0030120 k( 24) = ( 0.3833333 0.0000000 0.0000000), wk = 0.0030120 k( 25) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0030120 k( 26) = ( 0.4166667 0.0000000 0.0000000), wk = 0.0030120 k( 27) = ( 0.4333333 0.0000000 0.0000000), wk = 0.0030120 k( 28) = ( 0.4500000 0.0000000 0.0000000), wk = 0.0030120 k( 29) = ( 0.4666667 0.0000000 0.0000000), wk = 0.0030120 k( 30) = ( 0.4833333 0.0000000 0.0000000), wk = 0.0030120 k( 31) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0030120 k( 32) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0030120 k( 33) = ( 0.5000000 0.0178571 0.0000000), wk = 0.0030120 k( 34) = ( 0.5000000 0.0357143 0.0000000), wk = 0.0030120 k( 35) = ( 0.5000000 0.0535714 0.0000000), wk = 0.0030120 k( 36) = ( 0.5000000 0.0714286 0.0000000), wk = 0.0030120 k( 37) = ( 0.5000000 0.0892857 0.0000000), wk = 0.0030120 k( 38) = ( 0.5000000 0.1071429 0.0000000), wk = 0.0030120 k( 39) = ( 0.5000000 0.1250000 0.0000000), wk = 0.0030120 k( 40) = ( 0.5000000 0.1428571 0.0000000), wk = 0.0030120 k( 41) = ( 0.5000000 0.1607143 0.0000000), wk = 0.0030120 k( 42) = ( 0.5000000 0.1785714 0.0000000), wk = 0.0030120 k( 43) = ( 0.5000000 0.1964286 0.0000000), wk = 0.0030120 k( 44) = ( 0.5000000 0.2142857 0.0000000), wk = 0.0030120 k( 45) = ( 0.5000000 0.2321429 0.0000000), wk = 0.0030120 k( 46) = ( 0.5000000 0.2500000 0.0000000), wk = 0.0030120 k( 47) = ( 0.5000000 0.2678571 0.0000000), wk = 0.0030120 k( 48) = ( 0.5000000 0.2857143 0.0000000), wk = 0.0030120 k( 49) = ( 0.5000000 0.3035714 0.0000000), wk = 0.0030120 k( 50) = ( 0.5000000 0.3214286 0.0000000), wk = 0.0030120 k( 51) = ( 0.5000000 0.3392857 0.0000000), wk = 0.0030120 k( 52) = ( 0.5000000 0.3571429 0.0000000), wk = 0.0030120 k( 53) = ( 0.5000000 0.3750000 0.0000000), wk = 0.0030120 k( 54) = ( 0.5000000 0.3928571 0.0000000), wk = 0.0030120 k( 55) = ( 0.5000000 0.4107143 0.0000000), wk = 0.0030120 k( 56) = ( 0.5000000 0.4285714 0.0000000), wk = 0.0030120 k( 57) = ( 0.5000000 0.4464286 0.0000000), wk = 0.0030120 k( 58) = ( 0.5000000 0.4642857 0.0000000), wk = 0.0030120 k( 59) = ( 0.5000000 0.4821429 0.0000000), wk = 0.0030120 k( 60) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0030120 k( 61) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0030120 k( 62) = ( 0.4833333 0.5000000 0.0000000), wk = 0.0030120 k( 63) = ( 0.4666667 0.5000000 0.0000000), wk = 0.0030120 k( 64) = ( 0.4500000 0.5000000 0.0000000), wk = 0.0030120 k( 65) = ( 0.4333333 0.5000000 0.0000000), wk = 0.0030120 k( 66) = ( 0.4166667 0.5000000 0.0000000), wk = 0.0030120 k( 67) = ( 0.4000000 0.5000000 0.0000000), wk = 0.0030120 k( 68) = ( 0.3833333 0.5000000 -0.0000000), wk = 0.0030120 k( 69) = ( 0.3666667 0.5000000 0.0000000), wk = 0.0030120 k( 70) = ( 0.3500000 0.5000000 -0.0000000), wk = 0.0030120 k( 71) = ( 0.3333333 0.5000000 0.0000000), wk = 0.0030120 k( 72) = ( 0.3166667 0.5000000 -0.0000000), wk = 0.0030120 k( 73) = ( 0.3000000 0.5000000 0.0000000), wk = 0.0030120 k( 74) = ( 0.2833333 0.5000000 0.0000000), wk = 0.0030120 k( 75) = ( 0.2666667 0.5000000 0.0000000), wk = 0.0030120 k( 76) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0030120 k( 77) = ( 0.2333333 0.5000000 0.0000000), wk = 0.0030120 k( 78) = ( 0.2166667 0.5000000 0.0000000), wk = 0.0030120 k( 79) = ( 0.2000000 0.5000000 0.0000000), wk = 0.0030120 k( 80) = ( 0.1833333 0.5000000 0.0000000), wk = 0.0030120 k( 81) = ( 0.1666667 0.5000000 0.0000000), wk = 0.0030120 k( 82) = ( 0.1500000 0.5000000 0.0000000), wk = 0.0030120 k( 83) = ( 0.1333333 0.5000000 0.0000000), wk = 0.0030120 k( 84) = ( 0.1166667 0.5000000 0.0000000), wk = 0.0030120 k( 85) = ( 0.1000000 0.5000000 -0.0000000), wk = 0.0030120 k( 86) = ( 0.0833333 0.5000000 -0.0000000), wk = 0.0030120 k( 87) = ( 0.0666667 0.5000000 0.0000000), wk = 0.0030120 k( 88) = ( 0.0500000 0.5000000 0.0000000), wk = 0.0030120 k( 89) = ( 0.0333333 0.5000000 0.0000000), wk = 0.0030120 k( 90) = ( 0.0166667 0.5000000 0.0000000), wk = 0.0030120 k( 91) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0030120 k( 92) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0030120 k( 93) = ( 0.0000000 0.4821429 0.0000000), wk = 0.0030120 k( 94) = ( 0.0000000 0.4642857 0.0000000), wk = 0.0030120 k( 95) = ( 0.0000000 0.4464286 0.0000000), wk = 0.0030120 k( 96) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0030120 k( 97) = ( 0.0000000 0.4107143 -0.0000000), wk = 0.0030120 k( 98) = ( 0.0000000 0.3928571 0.0000000), wk = 0.0030120 k( 99) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0030120 k( 100) = ( 0.0000000 0.3571429 -0.0000000), wk = 0.0030120 k( 101) = ( 0.0000000 0.3392857 0.0000000), wk = 0.0030120 k( 102) = ( 0.0000000 0.3214286 -0.0000000), wk = 0.0030120 k( 103) = ( 0.0000000 0.3035714 0.0000000), wk = 0.0030120 k( 104) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0030120 k( 105) = ( 0.0000000 0.2678571 0.0000000), wk = 0.0030120 k( 106) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0030120 k( 107) = ( 0.0000000 0.2321429 0.0000000), wk = 0.0030120 k( 108) = ( 0.0000000 0.2142857 0.0000000), wk = 0.0030120 k( 109) = ( 0.0000000 0.1964286 0.0000000), wk = 0.0030120 k( 110) = ( 0.0000000 0.1785714 -0.0000000), wk = 0.0030120 k( 111) = ( 0.0000000 0.1607143 0.0000000), wk = 0.0030120 k( 112) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0030120 k( 113) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0030120 k( 114) = ( 0.0000000 0.1071429 0.0000000), wk = 0.0030120 k( 115) = ( 0.0000000 0.0892857 0.0000000), wk = 0.0030120 k( 116) = ( 0.0000000 0.0714286 -0.0000000), wk = 0.0030120 k( 117) = ( 0.0000000 0.0535714 0.0000000), wk = 0.0030120 k( 118) = ( 0.0000000 0.0357143 -0.0000000), wk = 0.0030120 k( 119) = ( 0.0000000 0.0178571 0.0000000), wk = 0.0030120 k( 120) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030120 k( 121) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030120 k( 122) = ( 0.0000000 0.0000000 0.0227273), wk = 0.0030120 k( 123) = ( 0.0000000 0.0000000 0.0454545), wk = 0.0030120 k( 124) = ( 0.0000000 0.0000000 0.0681818), wk = 0.0030120 k( 125) = ( 0.0000000 0.0000000 0.0909091), wk = 0.0030120 k( 126) = ( 0.0000000 0.0000000 0.1136364), wk = 0.0030120 k( 127) = ( 0.0000000 0.0000000 0.1363636), wk = 0.0030120 k( 128) = ( 0.0000000 0.0000000 0.1590909), wk = 0.0030120 k( 129) = ( 0.0000000 0.0000000 0.1818182), wk = 0.0030120 k( 130) = ( 0.0000000 0.0000000 0.2045454), wk = 0.0030120 k( 131) = ( 0.0000000 0.0000000 0.2272727), wk = 0.0030120 k( 132) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0030120 k( 133) = ( 0.0000000 0.0000000 0.2727273), wk = 0.0030120 k( 134) = ( 0.0000000 0.0000000 0.2954545), wk = 0.0030120 k( 135) = ( 0.0000000 0.0000000 0.3181818), wk = 0.0030120 k( 136) = ( 0.0000000 0.0000000 0.3409091), wk = 0.0030120 k( 137) = ( 0.0000000 0.0000000 0.3636364), wk = 0.0030120 k( 138) = ( 0.0000000 0.0000000 0.3863636), wk = 0.0030120 k( 139) = ( 0.0000000 0.0000000 0.4090909), wk = 0.0030120 k( 140) = ( 0.0000000 0.0000000 0.4318182), wk = 0.0030120 k( 141) = ( 0.0000000 0.0000000 0.4545454), wk = 0.0030120 k( 142) = ( 0.0000000 0.0000000 0.4772727), wk = 0.0030120 k( 143) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030120 k( 144) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030120 k( 145) = ( 0.0166667 0.0000000 0.5000000), wk = 0.0030120 k( 146) = ( 0.0333333 0.0000000 0.5000000), wk = 0.0030120 k( 147) = ( 0.0500000 0.0000000 0.5000000), wk = 0.0030120 k( 148) = ( 0.0666667 0.0000000 0.5000000), wk = 0.0030120 k( 149) = ( 0.0833333 0.0000000 0.5000000), wk = 0.0030120 k( 150) = ( 0.1000000 0.0000000 0.5000000), wk = 0.0030120 k( 151) = ( 0.1166667 0.0000000 0.5000000), wk = 0.0030120 k( 152) = ( 0.1333333 0.0000000 0.5000000), wk = 0.0030120 k( 153) = ( 0.1500000 0.0000000 0.5000000), wk = 0.0030120 k( 154) = ( 0.1666667 0.0000000 0.5000000), wk = 0.0030120 k( 155) = ( 0.1833333 0.0000000 0.5000000), wk = 0.0030120 k( 156) = ( 0.2000000 0.0000000 0.5000000), wk = 0.0030120 k( 157) = ( 0.2166667 0.0000000 0.5000000), wk = 0.0030120 k( 158) = ( 0.2333333 0.0000000 0.5000000), wk = 0.0030120 k( 159) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0030120 k( 160) = ( 0.2666667 0.0000000 0.5000000), wk = 0.0030120 k( 161) = ( 0.2833333 0.0000000 0.5000000), wk = 0.0030120 k( 162) = ( 0.3000000 0.0000000 0.5000000), wk = 0.0030120 k( 163) = ( 0.3166667 0.0000000 0.5000000), wk = 0.0030120 k( 164) = ( 0.3333333 0.0000000 0.5000000), wk = 0.0030120 k( 165) = ( 0.3500000 0.0000000 0.5000000), wk = 0.0030120 k( 166) = ( 0.3666667 0.0000000 0.5000000), wk = 0.0030120 k( 167) = ( 0.3833333 0.0000000 0.5000000), wk = 0.0030120 k( 168) = ( 0.4000000 0.0000000 0.5000000), wk = 0.0030120 k( 169) = ( 0.4166667 0.0000000 0.5000000), wk = 0.0030120 k( 170) = ( 0.4333333 0.0000000 0.5000000), wk = 0.0030120 k( 171) = ( 0.4500000 0.0000000 0.5000000), wk = 0.0030120 k( 172) = ( 0.4666667 0.0000000 0.5000000), wk = 0.0030120 k( 173) = ( 0.4833333 0.0000000 0.5000000), wk = 0.0030120 k( 174) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030120 k( 175) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030120 k( 176) = ( 0.5000000 0.0178571 0.5000000), wk = 0.0030120 k( 177) = ( 0.5000000 0.0357143 0.5000000), wk = 0.0030120 k( 178) = ( 0.5000000 0.0535714 0.5000000), wk = 0.0030120 k( 179) = ( 0.5000000 0.0714286 0.5000000), wk = 0.0030120 k( 180) = ( 0.5000000 0.0892857 0.5000000), wk = 0.0030120 k( 181) = ( 0.5000000 0.1071429 0.5000000), wk = 0.0030120 k( 182) = ( 0.5000000 0.1250000 0.5000000), wk = 0.0030120 k( 183) = ( 0.5000000 0.1428571 0.5000000), wk = 0.0030120 k( 184) = ( 0.5000000 0.1607143 0.5000000), wk = 0.0030120 k( 185) = ( 0.5000000 0.1785714 0.5000000), wk = 0.0030120 k( 186) = ( 0.5000000 0.1964286 0.5000000), wk = 0.0030120 k( 187) = ( 0.5000000 0.2142857 0.5000000), wk = 0.0030120 k( 188) = ( 0.5000000 0.2321429 0.5000000), wk = 0.0030120 k( 189) = ( 0.5000000 0.2500000 0.5000000), wk = 0.0030120 k( 190) = ( 0.5000000 0.2678571 0.5000000), wk = 0.0030120 k( 191) = ( 0.5000000 0.2857143 0.5000000), wk = 0.0030120 k( 192) = ( 0.5000000 0.3035714 0.5000000), wk = 0.0030120 k( 193) = ( 0.5000000 0.3214286 0.5000000), wk = 0.0030120 k( 194) = ( 0.5000000 0.3392857 0.5000000), wk = 0.0030120 k( 195) = ( 0.5000000 0.3571429 0.5000000), wk = 0.0030120 k( 196) = ( 0.5000000 0.3750000 0.5000000), wk = 0.0030120 k( 197) = ( 0.5000000 0.3928571 0.5000000), wk = 0.0030120 k( 198) = ( 0.5000000 0.4107143 0.5000000), wk = 0.0030120 k( 199) = ( 0.5000000 0.4285714 0.5000000), wk = 0.0030120 k( 200) = ( 0.5000000 0.4464286 0.5000000), wk = 0.0030120 k( 201) = ( 0.5000000 0.4642857 0.5000000), wk = 0.0030120 k( 202) = ( 0.5000000 0.4821429 0.5000000), wk = 0.0030120 k( 203) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030120 k( 204) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030120 k( 205) = ( 0.4833333 0.5000000 0.5000000), wk = 0.0030120 k( 206) = ( 0.4666667 0.5000000 0.5000000), wk = 0.0030120 k( 207) = ( 0.4500000 0.5000000 0.5000000), wk = 0.0030120 k( 208) = ( 0.4333333 0.5000000 0.5000000), wk = 0.0030120 k( 209) = ( 0.4166667 0.5000000 0.5000000), wk = 0.0030120 k( 210) = ( 0.4000000 0.5000000 0.5000000), wk = 0.0030120 k( 211) = ( 0.3833333 0.5000000 0.5000000), wk = 0.0030120 k( 212) = ( 0.3666667 0.5000000 0.5000000), wk = 0.0030120 k( 213) = ( 0.3500000 0.5000000 0.5000000), wk = 0.0030120 k( 214) = ( 0.3333333 0.5000000 0.5000000), wk = 0.0030120 k( 215) = ( 0.3166667 0.5000000 0.5000000), wk = 0.0030120 k( 216) = ( 0.3000000 0.5000000 0.5000000), wk = 0.0030120 k( 217) = ( 0.2833333 0.5000000 0.5000000), wk = 0.0030120 k( 218) = ( 0.2666667 0.5000000 0.5000000), wk = 0.0030120 k( 219) = ( 0.2500000 0.5000000 0.5000000), wk = 0.0030120 k( 220) = ( 0.2333333 0.5000000 0.5000000), wk = 0.0030120 k( 221) = ( 0.2166667 0.5000000 0.5000000), wk = 0.0030120 k( 222) = ( 0.2000000 0.5000000 0.5000000), wk = 0.0030120 k( 223) = ( 0.1833333 0.5000000 0.5000000), wk = 0.0030120 k( 224) = ( 0.1666667 0.5000000 0.5000000), wk = 0.0030120 k( 225) = ( 0.1500000 0.5000000 0.5000000), wk = 0.0030120 k( 226) = ( 0.1333333 0.5000000 0.5000000), wk = 0.0030120 k( 227) = ( 0.1166667 0.5000000 0.5000000), wk = 0.0030120 k( 228) = ( 0.1000000 0.5000000 0.5000000), wk = 0.0030120 k( 229) = ( 0.0833333 0.5000000 0.5000000), wk = 0.0030120 k( 230) = ( 0.0666667 0.5000000 0.5000000), wk = 0.0030120 k( 231) = ( 0.0500000 0.5000000 0.5000000), wk = 0.0030120 k( 232) = ( 0.0333333 0.5000000 0.5000000), wk = 0.0030120 k( 233) = ( 0.0166667 0.5000000 0.5000000), wk = 0.0030120 k( 234) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0030120 k( 235) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0030120 k( 236) = ( 0.0000000 0.4821429 0.5000000), wk = 0.0030120 k( 237) = ( 0.0000000 0.4642857 0.5000000), wk = 0.0030120 k( 238) = ( 0.0000000 0.4464286 0.5000000), wk = 0.0030120 k( 239) = ( 0.0000000 0.4285714 0.5000000), wk = 0.0030120 k( 240) = ( 0.0000000 0.4107143 0.5000000), wk = 0.0030120 k( 241) = ( 0.0000000 0.3928571 0.5000000), wk = 0.0030120 k( 242) = ( 0.0000000 0.3750000 0.5000000), wk = 0.0030120 k( 243) = ( 0.0000000 0.3571429 0.5000000), wk = 0.0030120 k( 244) = ( 0.0000000 0.3392857 0.5000000), wk = 0.0030120 k( 245) = ( 0.0000000 0.3214286 0.5000000), wk = 0.0030120 k( 246) = ( 0.0000000 0.3035714 0.5000000), wk = 0.0030120 k( 247) = ( 0.0000000 0.2857143 0.5000000), wk = 0.0030120 k( 248) = ( 0.0000000 0.2678571 0.5000000), wk = 0.0030120 k( 249) = ( 0.0000000 0.2500000 0.5000000), wk = 0.0030120 k( 250) = ( 0.0000000 0.2321429 0.5000000), wk = 0.0030120 k( 251) = ( 0.0000000 0.2142857 0.5000000), wk = 0.0030120 k( 252) = ( 0.0000000 0.1964286 0.5000000), wk = 0.0030120 k( 253) = ( 0.0000000 0.1785714 0.5000000), wk = 0.0030120 k( 254) = ( 0.0000000 0.1607143 0.5000000), wk = 0.0030120 k( 255) = ( 0.0000000 0.1428571 0.5000000), wk = 0.0030120 k( 256) = ( 0.0000000 0.1250000 0.5000000), wk = 0.0030120 k( 257) = ( 0.0000000 0.1071429 0.5000000), wk = 0.0030120 k( 258) = ( 0.0000000 0.0892857 0.5000000), wk = 0.0030120 k( 259) = ( 0.0000000 0.0714286 0.5000000), wk = 0.0030120 k( 260) = ( 0.0000000 0.0535714 0.5000000), wk = 0.0030120 k( 261) = ( 0.0000000 0.0357143 0.5000000), wk = 0.0030120 k( 262) = ( 0.0000000 0.0178571 0.5000000), wk = 0.0030120 k( 263) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030120 k( 264) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0030120 k( 265) = ( 0.0000000 0.5000000 0.0227273), wk = 0.0030120 k( 266) = ( 0.0000000 0.5000000 0.0454546), wk = 0.0030120 k( 267) = ( 0.0000000 0.5000000 0.0681818), wk = 0.0030120 k( 268) = ( 0.0000000 0.5000000 0.0909091), wk = 0.0030120 k( 269) = ( 0.0000000 0.5000000 0.1136364), wk = 0.0030120 k( 270) = ( 0.0000000 0.5000000 0.1363636), wk = 0.0030120 k( 271) = ( 0.0000000 0.5000000 0.1590909), wk = 0.0030120 k( 272) = ( 0.0000000 0.5000000 0.1818182), wk = 0.0030120 k( 273) = ( 0.0000000 0.5000000 0.2045455), wk = 0.0030120 k( 274) = ( 0.0000000 0.5000000 0.2272727), wk = 0.0030120 k( 275) = ( 0.0000000 0.5000000 0.2500000), wk = 0.0030120 k( 276) = ( 0.0000000 0.5000000 0.2727273), wk = 0.0030120 k( 277) = ( 0.0000000 0.5000000 0.2954545), wk = 0.0030120 k( 278) = ( 0.0000000 0.5000000 0.3181818), wk = 0.0030120 k( 279) = ( 0.0000000 0.5000000 0.3409091), wk = 0.0030120 k( 280) = ( 0.0000000 0.5000000 0.3636364), wk = 0.0030120 k( 281) = ( 0.0000000 0.5000000 0.3863636), wk = 0.0030120 k( 282) = ( 0.0000000 0.5000000 0.4090909), wk = 0.0030120 k( 283) = ( 0.0000000 0.5000000 0.4318182), wk = 0.0030120 k( 284) = ( 0.0000000 0.5000000 0.4545455), wk = 0.0030120 k( 285) = ( 0.0000000 0.5000000 0.4772727), wk = 0.0030120 k( 286) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0030120 k( 287) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030120 k( 288) = ( 0.5000000 0.0000000 0.4772727), wk = 0.0030120 k( 289) = ( 0.5000000 0.0000000 0.4545455), wk = 0.0030120 k( 290) = ( 0.5000000 0.0000000 0.4318182), wk = 0.0030120 k( 291) = ( 0.5000000 0.0000000 0.4090909), wk = 0.0030120 k( 292) = ( 0.5000000 0.0000000 0.3863636), wk = 0.0030120 k( 293) = ( 0.5000000 0.0000000 0.3636364), wk = 0.0030120 k( 294) = ( 0.5000000 0.0000000 0.3409091), wk = 0.0030120 k( 295) = ( 0.5000000 0.0000000 0.3181818), wk = 0.0030120 k( 296) = ( 0.5000000 0.0000000 0.2954545), wk = 0.0030120 k( 297) = ( 0.5000000 0.0000000 0.2727273), wk = 0.0030120 k( 298) = ( 0.5000000 0.0000000 0.2500000), wk = 0.0030120 k( 299) = ( 0.5000000 0.0000000 0.2272727), wk = 0.0030120 k( 300) = ( 0.5000000 0.0000000 0.2045454), wk = 0.0030120 k( 301) = ( 0.5000000 0.0000000 0.1818182), wk = 0.0030120 k( 302) = ( 0.5000000 0.0000000 0.1590909), wk = 0.0030120 k( 303) = ( 0.5000000 0.0000000 0.1363636), wk = 0.0030120 k( 304) = ( 0.5000000 0.0000000 0.1136364), wk = 0.0030120 k( 305) = ( 0.5000000 0.0000000 0.0909091), wk = 0.0030120 k( 306) = ( 0.5000000 0.0000000 0.0681818), wk = 0.0030120 k( 307) = ( 0.5000000 0.0000000 0.0454546), wk = 0.0030120 k( 308) = ( 0.5000000 0.0000000 0.0227273), wk = 0.0030120 k( 309) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0030120 k( 310) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0030120 k( 311) = ( 0.5000000 0.5000000 0.0227273), wk = 0.0030120 k( 312) = ( 0.5000000 0.5000000 0.0454545), wk = 0.0030120 k( 313) = ( 0.5000000 0.5000000 0.0681818), wk = 0.0030120 k( 314) = ( 0.5000000 0.5000000 0.0909091), wk = 0.0030120 k( 315) = ( 0.5000000 0.5000000 0.1136364), wk = 0.0030120 k( 316) = ( 0.5000000 0.5000000 0.1363636), wk = 0.0030120 k( 317) = ( 0.5000000 0.5000000 0.1590909), wk = 0.0030120 k( 318) = ( 0.5000000 0.5000000 0.1818182), wk = 0.0030120 k( 319) = ( 0.5000000 0.5000000 0.2045454), wk = 0.0030120 k( 320) = ( 0.5000000 0.5000000 0.2272727), wk = 0.0030120 k( 321) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0030120 k( 322) = ( 0.5000000 0.5000000 0.2727273), wk = 0.0030120 k( 323) = ( 0.5000000 0.5000000 0.2954545), wk = 0.0030120 k( 324) = ( 0.5000000 0.5000000 0.3181818), wk = 0.0030120 k( 325) = ( 0.5000000 0.5000000 0.3409091), wk = 0.0030120 k( 326) = ( 0.5000000 0.5000000 0.3636364), wk = 0.0030120 k( 327) = ( 0.5000000 0.5000000 0.3863636), wk = 0.0030120 k( 328) = ( 0.5000000 0.5000000 0.4090909), wk = 0.0030120 k( 329) = ( 0.5000000 0.5000000 0.4318182), wk = 0.0030120 k( 330) = ( 0.5000000 0.5000000 0.4545455), wk = 0.0030120 k( 331) = ( 0.5000000 0.5000000 0.4772727), wk = 0.0030120 k( 332) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030120 Dense grid: 86139 G-vectors FFT dimensions: ( 50, 54, 72) Smooth grid: 64849 G-vectors FFT dimensions: ( 45, 48, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.32 Mb ( 480, 44) NL pseudopotentials 0.88 Mb ( 240, 240) Each V/rho on FFT grid 0.08 Mb ( 5400) Each G-vector array 0.02 Mb ( 2392) G-vector shells 0.01 Mb ( 1168) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.29 Mb ( 480, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.32 Mb ( 240, 2, 44) The potential is recalculated from file : ./AlH3.save/charge-density.dat Starting wfc are 84 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.3 secs Computing kpt #: 2 total cpu time spent up to now is 3.0 secs Computing kpt #: 3 total cpu time spent up to now is 3.7 secs Computing kpt #: 4 total cpu time spent up to now is 4.4 secs Computing kpt #: 5 total cpu time spent up to now is 5.2 secs Computing kpt #: 6 total cpu time spent up to now is 5.9 secs Computing kpt #: 7 total cpu time spent up to now is 6.6 secs Computing kpt #: 8 total cpu time spent up to now is 7.6 secs Computing kpt #: 9 total cpu time spent up to now is 8.6 secs Computing kpt #: 10 total cpu time spent up to now is 9.6 secs Computing kpt #: 11 total cpu time spent up to now is 10.4 secs Computing kpt #: 12 total cpu time spent up to now is 11.2 secs Computing kpt #: 13 total cpu time spent up to now is 11.9 secs Computing kpt #: 14 total cpu time spent up to now is 12.6 secs Computing kpt #: 15 total cpu time spent up to now is 13.4 secs Computing kpt #: 16 total cpu time spent up to now is 14.2 secs Computing kpt #: 17 total cpu time spent up to now is 14.9 secs Computing kpt #: 18 total cpu time spent up to now is 15.7 secs Computing kpt #: 19 total cpu time spent up to now is 16.5 secs Computing kpt #: 20 total cpu time spent up to now is 17.2 secs Computing kpt #: 21 total cpu time spent up to now is 18.0 secs Computing kpt #: 22 total cpu time spent up to now is 18.8 secs Computing kpt #: 23 total cpu time spent up to now is 19.5 secs Computing kpt #: 24 total cpu time spent up to now is 20.3 secs Computing kpt #: 25 total cpu time spent up to now is 21.2 secs Computing kpt #: 26 total cpu time spent up to now is 22.0 secs Computing kpt #: 27 total cpu time spent up to now is 22.9 secs Computing kpt #: 28 total cpu time spent up to now is 23.7 secs Computing kpt #: 29 total cpu time spent up to now is 24.6 secs Computing kpt #: 30 total cpu time spent up to now is 25.4 secs Computing kpt #: 31 total cpu time spent up to now is 26.3 secs Computing kpt #: 32 total cpu time spent up to now is 27.1 secs Computing kpt #: 33 total cpu time spent up to now is 27.8 secs Computing kpt #: 34 total cpu time spent up to now is 28.6 secs Computing kpt #: 35 total cpu time spent up to now is 29.3 secs Computing kpt #: 36 total cpu time spent up to now is 30.0 secs Computing kpt #: 37 total cpu time spent up to now is 30.7 secs Computing kpt #: 38 total cpu time spent up to now is 31.5 secs Computing kpt #: 39 total cpu time spent up to now is 32.2 secs Computing kpt #: 40 total cpu time spent up to now is 32.9 secs Computing kpt #: 41 total cpu time spent up to now is 33.7 secs Computing kpt #: 42 total cpu time spent up to now is 34.4 secs Computing kpt #: 43 total cpu time spent up to now is 35.1 secs Computing kpt #: 44 total cpu time spent up to now is 36.9 secs Computing kpt #: 45 total cpu time spent up to now is 37.7 secs Computing kpt #: 46 total cpu time spent up to now is 38.4 secs Computing kpt #: 47 total cpu time spent up to now is 39.2 secs Computing kpt #: 48 total cpu time spent up to now is 39.9 secs Computing kpt #: 49 total cpu time spent up to now is 40.7 secs Computing kpt #: 50 total cpu time spent up to now is 41.5 secs Computing kpt #: 51 total cpu time spent up to now is 42.2 secs Computing kpt #: 52 total cpu time spent up to now is 42.9 secs Computing kpt #: 53 total cpu time spent up to now is 43.6 secs Computing kpt #: 54 total cpu time spent up to now is 44.4 secs Computing kpt #: 55 total cpu time spent up to now is 45.1 secs Computing kpt #: 56 total cpu time spent up to now is 45.8 secs Computing kpt #: 57 total cpu time spent up to now is 46.4 secs Computing kpt #: 58 total cpu time spent up to now is 47.0 secs Computing kpt #: 59 total cpu time spent up to now is 47.6 secs Computing kpt #: 60 total cpu time spent up to now is 48.2 secs Computing kpt #: 61 total cpu time spent up to now is 48.8 secs Computing kpt #: 62 total cpu time spent up to now is 49.5 secs Computing kpt #: 63 total cpu time spent up to now is 50.2 secs Computing kpt #: 64 total cpu time spent up to now is 50.8 secs Computing kpt #: 65 total cpu time spent up to now is 51.6 secs Computing kpt #: 66 total cpu time spent up to now is 52.3 secs Computing kpt #: 67 total cpu time spent up to now is 53.0 secs Computing kpt #: 68 total cpu time spent up to now is 53.8 secs Computing kpt #: 69 total cpu time spent up to now is 54.5 secs Computing kpt #: 70 total cpu time spent up to now is 55.2 secs Computing kpt #: 71 total cpu time spent up to now is 55.9 secs Computing kpt #: 72 total cpu time spent up to now is 56.6 secs Computing kpt #: 73 total cpu time spent up to now is 57.3 secs Computing kpt #: 74 total cpu time spent up to now is 58.0 secs Computing kpt #: 75 total cpu time spent up to now is 58.8 secs Computing kpt #: 76 total cpu time spent up to now is 59.5 secs Computing kpt #: 77 total cpu time spent up to now is 60.2 secs Computing kpt #: 78 total cpu time spent up to now is 61.0 secs Computing kpt #: 79 total cpu time spent up to now is 61.7 secs Computing kpt #: 80 total cpu time spent up to now is 62.4 secs Computing kpt #: 81 total cpu time spent up to now is 63.2 secs Computing kpt #: 82 total cpu time spent up to now is 63.9 secs Computing kpt #: 83 total cpu time spent up to now is 64.6 secs Computing kpt #: 84 total cpu time spent up to now is 65.4 secs Computing kpt #: 85 total cpu time spent up to now is 66.1 secs Computing kpt #: 86 total cpu time spent up to now is 66.8 secs Computing kpt #: 87 total cpu time spent up to now is 67.6 secs Computing kpt #: 88 total cpu time spent up to now is 68.3 secs Computing kpt #: 89 total cpu time spent up to now is 69.0 secs Computing kpt #: 90 total cpu time spent up to now is 69.8 secs Computing kpt #: 91 total cpu time spent up to now is 71.8 secs Computing kpt #: 92 total cpu time spent up to now is 72.6 secs Computing kpt #: 93 total cpu time spent up to now is 73.4 secs Computing kpt #: 94 total cpu time spent up to now is 74.1 secs Computing kpt #: 95 total cpu time spent up to now is 74.9 secs Computing kpt #: 96 total cpu time spent up to now is 75.5 secs Computing kpt #: 97 total cpu time spent up to now is 76.1 secs Computing kpt #: 98 total cpu time spent up to now is 76.7 secs Computing kpt #: 99 total cpu time spent up to now is 77.3 secs Computing kpt #: 100 total cpu time spent up to now is 77.9 secs Computing kpt #: 101 total cpu time spent up to now is 78.5 secs Computing kpt #: 102 total cpu time spent up to now is 79.1 secs Computing kpt #: 103 total cpu time spent up to now is 79.7 secs Computing kpt #: 104 total cpu time spent up to now is 80.3 secs Computing kpt #: 105 total cpu time spent up to now is 80.9 secs Computing kpt #: 106 total cpu time spent up to now is 81.5 secs Computing kpt #: 107 total cpu time spent up to now is 82.1 secs Computing kpt #: 108 total cpu time spent up to now is 82.7 secs Computing kpt #: 109 total cpu time spent up to now is 83.3 secs Computing kpt #: 110 total cpu time spent up to now is 83.9 secs Computing kpt #: 111 total cpu time spent up to now is 84.5 secs Computing kpt #: 112 total cpu time spent up to now is 85.1 secs Computing kpt #: 113 total cpu time spent up to now is 85.7 secs Computing kpt #: 114 total cpu time spent up to now is 86.3 secs Computing kpt #: 115 total cpu time spent up to now is 86.9 secs Computing kpt #: 116 total cpu time spent up to now is 87.5 secs Computing kpt #: 117 total cpu time spent up to now is 88.1 secs Computing kpt #: 118 total cpu time spent up to now is 88.7 secs Computing kpt #: 119 total cpu time spent up to now is 89.3 secs Computing kpt #: 120 total cpu time spent up to now is 90.0 secs Computing kpt #: 121 total cpu time spent up to now is 90.7 secs Computing kpt #: 122 total cpu time spent up to now is 91.4 secs Computing kpt #: 123 total cpu time spent up to now is 92.1 secs Computing kpt #: 124 total cpu time spent up to now is 92.8 secs Computing kpt #: 125 total cpu time spent up to now is 93.4 secs Computing kpt #: 126 total cpu time spent up to now is 94.2 secs Computing kpt #: 127 total cpu time spent up to now is 94.9 secs Computing kpt #: 128 total cpu time spent up to now is 95.6 secs Computing kpt #: 129 total cpu time spent up to now is 96.2 secs Computing kpt #: 130 total cpu time spent up to now is 96.9 secs Computing kpt #: 131 total cpu time spent up to now is 97.6 secs Computing kpt #: 132 total cpu time spent up to now is 98.3 secs Computing kpt #: 133 total cpu time spent up to now is 98.9 secs Computing kpt #: 134 total cpu time spent up to now is 99.5 secs Computing kpt #: 135 total cpu time spent up to now is 100.1 secs Computing kpt #: 136 total cpu time spent up to now is 100.8 secs Computing kpt #: 137 total cpu time spent up to now is 101.4 secs Computing kpt #: 138 total cpu time spent up to now is 102.0 secs Computing kpt #: 139 total cpu time spent up to now is 102.6 secs Computing kpt #: 140 total cpu time spent up to now is 103.2 secs Computing kpt #: 141 total cpu time spent up to now is 103.8 secs Computing kpt #: 142 total cpu time spent up to now is 104.4 secs Computing kpt #: 143 total cpu time spent up to now is 105.0 secs Computing kpt #: 144 total cpu time spent up to now is 108.3 secs Computing kpt #: 145 total cpu time spent up to now is 108.9 secs Computing kpt #: 146 total cpu time spent up to now is 109.5 secs Computing kpt #: 147 total cpu time spent up to now is 110.1 secs Computing kpt #: 148 total cpu time spent up to now is 110.7 secs Computing kpt #: 149 total cpu time spent up to now is 111.3 secs Computing kpt #: 150 total cpu time spent up to now is 112.0 secs Computing kpt #: 151 total cpu time spent up to now is 112.6 secs Computing kpt #: 152 total cpu time spent up to now is 113.2 secs Computing kpt #: 153 total cpu time spent up to now is 113.8 secs Computing kpt #: 154 total cpu time spent up to now is 114.4 secs Computing kpt #: 155 total cpu time spent up to now is 115.0 secs Computing kpt #: 156 total cpu time spent up to now is 115.6 secs Computing kpt #: 157 total cpu time spent up to now is 116.2 secs Computing kpt #: 158 total cpu time spent up to now is 116.8 secs Computing kpt #: 159 total cpu time spent up to now is 117.3 secs Computing kpt #: 160 total cpu time spent up to now is 117.9 secs Computing kpt #: 161 total cpu time spent up to now is 118.6 secs Computing kpt #: 162 total cpu time spent up to now is 119.2 secs Computing kpt #: 163 total cpu time spent up to now is 119.7 secs Computing kpt #: 164 total cpu time spent up to now is 120.3 secs Computing kpt #: 165 total cpu time spent up to now is 120.9 secs Computing kpt #: 166 total cpu time spent up to now is 121.6 secs Computing kpt #: 167 total cpu time spent up to now is 122.2 secs Computing kpt #: 168 total cpu time spent up to now is 122.8 secs Computing kpt #: 169 total cpu time spent up to now is 123.4 secs Computing kpt #: 170 total cpu time spent up to now is 124.0 secs Computing kpt #: 171 total cpu time spent up to now is 124.7 secs Computing kpt #: 172 total cpu time spent up to now is 125.4 secs Computing kpt #: 173 total cpu time spent up to now is 126.0 secs Computing kpt #: 174 total cpu time spent up to now is 126.7 secs Computing kpt #: 175 total cpu time spent up to now is 127.3 secs Computing kpt #: 176 total cpu time spent up to now is 127.9 secs Computing kpt #: 177 total cpu time spent up to now is 128.6 secs Computing kpt #: 178 total cpu time spent up to now is 129.2 secs Computing kpt #: 179 total cpu time spent up to now is 129.8 secs Computing kpt #: 180 total cpu time spent up to now is 130.4 secs Computing kpt #: 181 total cpu time spent up to now is 131.0 secs Computing kpt #: 182 total cpu time spent up to now is 131.6 secs Computing kpt #: 183 total cpu time spent up to now is 132.3 secs Computing kpt #: 184 total cpu time spent up to now is 132.9 secs Computing kpt #: 185 total cpu time spent up to now is 133.6 secs Computing kpt #: 186 total cpu time spent up to now is 134.2 secs Computing kpt #: 187 total cpu time spent up to now is 134.8 secs Computing kpt #: 188 total cpu time spent up to now is 135.4 secs Computing kpt #: 189 total cpu time spent up to now is 136.1 secs Computing kpt #: 190 total cpu time spent up to now is 136.8 secs Computing kpt #: 191 total cpu time spent up to now is 137.4 secs Computing kpt #: 192 total cpu time spent up to now is 138.2 secs Computing kpt #: 193 total cpu time spent up to now is 138.9 secs Computing kpt #: 194 total cpu time spent up to now is 139.7 secs Computing kpt #: 195 total cpu time spent up to now is 140.5 secs Computing kpt #: 196 total cpu time spent up to now is 141.3 secs Computing kpt #: 197 total cpu time spent up to now is 142.1 secs Computing kpt #: 198 total cpu time spent up to now is 142.8 secs Computing kpt #: 199 total cpu time spent up to now is 143.4 secs Computing kpt #: 200 total cpu time spent up to now is 144.1 secs Computing kpt #: 201 total cpu time spent up to now is 144.7 secs Computing kpt #: 202 total cpu time spent up to now is 145.4 secs Computing kpt #: 203 total cpu time spent up to now is 146.0 secs Computing kpt #: 204 total cpu time spent up to now is 146.6 secs Computing kpt #: 205 total cpu time spent up to now is 147.2 secs Computing kpt #: 206 total cpu time spent up to now is 147.9 secs Computing kpt #: 207 total cpu time spent up to now is 148.6 secs Computing kpt #: 208 total cpu time spent up to now is 149.4 secs Computing kpt #: 209 total cpu time spent up to now is 150.1 secs Computing kpt #: 210 total cpu time spent up to now is 150.9 secs Computing kpt #: 211 total cpu time spent up to now is 151.6 secs Computing kpt #: 212 total cpu time spent up to now is 152.5 secs Computing kpt #: 213 total cpu time spent up to now is 153.2 secs Computing kpt #: 214 total cpu time spent up to now is 154.1 secs Computing kpt #: 215 total cpu time spent up to now is 154.9 secs Computing kpt #: 216 total cpu time spent up to now is 155.7 secs Computing kpt #: 217 total cpu time spent up to now is 156.5 secs Computing kpt #: 218 total cpu time spent up to now is 157.3 secs Computing kpt #: 219 total cpu time spent up to now is 158.0 secs Computing kpt #: 220 total cpu time spent up to now is 158.8 secs Computing kpt #: 221 total cpu time spent up to now is 159.5 secs Computing kpt #: 222 total cpu time spent up to now is 160.3 secs Computing kpt #: 223 total cpu time spent up to now is 161.1 secs Computing kpt #: 224 total cpu time spent up to now is 161.8 secs Computing kpt #: 225 total cpu time spent up to now is 162.6 secs Computing kpt #: 226 total cpu time spent up to now is 163.4 secs Computing kpt #: 227 total cpu time spent up to now is 164.2 secs Computing kpt #: 228 total cpu time spent up to now is 165.0 secs Computing kpt #: 229 total cpu time spent up to now is 165.8 secs Computing kpt #: 230 total cpu time spent up to now is 166.6 secs Computing kpt #: 231 total cpu time spent up to now is 167.4 secs Computing kpt #: 232 total cpu time spent up to now is 168.2 secs Computing kpt #: 233 total cpu time spent up to now is 169.1 secs Computing kpt #: 234 total cpu time spent up to now is 169.8 secs Computing kpt #: 235 total cpu time spent up to now is 170.6 secs Computing kpt #: 236 total cpu time spent up to now is 171.4 secs Computing kpt #: 237 total cpu time spent up to now is 172.1 secs Computing kpt #: 238 total cpu time spent up to now is 172.9 secs Computing kpt #: 239 total cpu time spent up to now is 173.7 secs Computing kpt #: 240 total cpu time spent up to now is 174.4 secs Computing kpt #: 241 total cpu time spent up to now is 175.2 secs Computing kpt #: 242 total cpu time spent up to now is 176.8 secs Computing kpt #: 243 total cpu time spent up to now is 177.4 secs Computing kpt #: 244 total cpu time spent up to now is 178.1 secs Computing kpt #: 245 total cpu time spent up to now is 178.7 secs Computing kpt #: 246 total cpu time spent up to now is 179.4 secs Computing kpt #: 247 total cpu time spent up to now is 180.0 secs Computing kpt #: 248 total cpu time spent up to now is 180.6 secs Computing kpt #: 249 total cpu time spent up to now is 181.2 secs Computing kpt #: 250 total cpu time spent up to now is 181.8 secs Computing kpt #: 251 total cpu time spent up to now is 182.4 secs Computing kpt #: 252 total cpu time spent up to now is 183.0 secs Computing kpt #: 253 total cpu time spent up to now is 183.6 secs Computing kpt #: 254 total cpu time spent up to now is 184.2 secs Computing kpt #: 255 total cpu time spent up to now is 184.7 secs Computing kpt #: 256 total cpu time spent up to now is 185.3 secs Computing kpt #: 257 total cpu time spent up to now is 185.9 secs Computing kpt #: 258 total cpu time spent up to now is 186.6 secs Computing kpt #: 259 total cpu time spent up to now is 187.1 secs Computing kpt #: 260 total cpu time spent up to now is 187.8 secs Computing kpt #: 261 total cpu time spent up to now is 188.3 secs Computing kpt #: 262 total cpu time spent up to now is 189.0 secs Computing kpt #: 263 total cpu time spent up to now is 189.6 secs Computing kpt #: 264 total cpu time spent up to now is 190.3 secs Computing kpt #: 265 total cpu time spent up to now is 191.1 secs Computing kpt #: 266 total cpu time spent up to now is 191.8 secs Computing kpt #: 267 total cpu time spent up to now is 192.6 secs Computing kpt #: 268 total cpu time spent up to now is 193.4 secs Computing kpt #: 269 total cpu time spent up to now is 194.1 secs Computing kpt #: 270 total cpu time spent up to now is 194.9 secs Computing kpt #: 271 total cpu time spent up to now is 195.7 secs Computing kpt #: 272 total cpu time spent up to now is 196.4 secs Computing kpt #: 273 total cpu time spent up to now is 197.2 secs Computing kpt #: 274 total cpu time spent up to now is 197.9 secs Computing kpt #: 275 total cpu time spent up to now is 198.7 secs Computing kpt #: 276 total cpu time spent up to now is 199.5 secs Computing kpt #: 277 total cpu time spent up to now is 200.3 secs Computing kpt #: 278 total cpu time spent up to now is 201.1 secs Computing kpt #: 279 total cpu time spent up to now is 201.9 secs Computing kpt #: 280 total cpu time spent up to now is 202.7 secs Computing kpt #: 281 total cpu time spent up to now is 203.5 secs Computing kpt #: 282 total cpu time spent up to now is 204.3 secs Computing kpt #: 283 total cpu time spent up to now is 205.1 secs Computing kpt #: 284 total cpu time spent up to now is 205.9 secs Computing kpt #: 285 total cpu time spent up to now is 206.7 secs Computing kpt #: 286 total cpu time spent up to now is 207.5 secs Computing kpt #: 287 total cpu time spent up to now is 208.2 secs Computing kpt #: 288 total cpu time spent up to now is 208.8 secs Computing kpt #: 289 total cpu time spent up to now is 209.4 secs Computing kpt #: 290 total cpu time spent up to now is 210.1 secs Computing kpt #: 291 total cpu time spent up to now is 211.1 secs Computing kpt #: 292 total cpu time spent up to now is 211.8 secs Computing kpt #: 293 total cpu time spent up to now is 212.5 secs Computing kpt #: 294 total cpu time spent up to now is 213.3 secs Computing kpt #: 295 total cpu time spent up to now is 214.0 secs Computing kpt #: 296 total cpu time spent up to now is 214.7 secs Computing kpt #: 297 total cpu time spent up to now is 215.4 secs Computing kpt #: 298 total cpu time spent up to now is 216.1 secs Computing kpt #: 299 total cpu time spent up to now is 216.9 secs Computing kpt #: 300 total cpu time spent up to now is 217.6 secs Computing kpt #: 301 total cpu time spent up to now is 218.6 secs Computing kpt #: 302 total cpu time spent up to now is 219.6 secs Computing kpt #: 303 total cpu time spent up to now is 220.4 secs Computing kpt #: 304 total cpu time spent up to now is 221.2 secs Computing kpt #: 305 total cpu time spent up to now is 222.1 secs Computing kpt #: 306 total cpu time spent up to now is 222.9 secs Computing kpt #: 307 total cpu time spent up to now is 223.8 secs Computing kpt #: 308 total cpu time spent up to now is 224.6 secs Computing kpt #: 309 total cpu time spent up to now is 225.4 secs Computing kpt #: 310 total cpu time spent up to now is 226.0 secs Computing kpt #: 311 total cpu time spent up to now is 226.7 secs Computing kpt #: 312 total cpu time spent up to now is 227.3 secs Computing kpt #: 313 total cpu time spent up to now is 228.1 secs Computing kpt #: 314 total cpu time spent up to now is 228.8 secs Computing kpt #: 315 total cpu time spent up to now is 229.6 secs Computing kpt #: 316 total cpu time spent up to now is 230.3 secs Computing kpt #: 317 total cpu time spent up to now is 231.2 secs Computing kpt #: 318 total cpu time spent up to now is 232.0 secs Computing kpt #: 319 total cpu time spent up to now is 232.8 secs Computing kpt #: 320 total cpu time spent up to now is 233.6 secs Computing kpt #: 321 total cpu time spent up to now is 234.3 secs Computing kpt #: 322 total cpu time spent up to now is 235.1 secs Computing kpt #: 323 total cpu time spent up to now is 235.9 secs Computing kpt #: 324 total cpu time spent up to now is 236.6 secs Computing kpt #: 325 total cpu time spent up to now is 237.4 secs Computing kpt #: 326 total cpu time spent up to now is 238.1 secs Computing kpt #: 327 total cpu time spent up to now is 238.8 secs Computing kpt #: 328 total cpu time spent up to now is 239.6 secs Computing kpt #: 329 total cpu time spent up to now is 240.2 secs Computing kpt #: 330 total cpu time spent up to now is 240.8 secs Computing kpt #: 331 total cpu time spent up to now is 241.5 secs Computing kpt #: 332 total cpu time spent up to now is 242.1 secs ethr = 2.78E-08, avg # of iterations = 22.3 total cpu time spent up to now is 242.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 8045 PWs) bands (ev): -8.1470 -8.1470 -6.9639 -6.9639 -4.7965 -4.7965 -4.6433 -4.6433 -4.0158 -4.0158 -3.4815 -3.4815 -3.1629 -3.1629 -3.1214 -3.1214 -2.5201 -2.5201 -2.4838 -2.4838 -2.1539 -2.1539 -2.1331 -2.1331 -1.1886 -1.1886 -0.7952 -0.7952 -0.7573 -0.7573 -0.7304 -0.7304 -0.4371 -0.4371 0.1199 0.1199 3.9938 3.9938 4.1958 4.1958 4.5917 4.5917 5.4056 5.4056 k = 0.0167-0.0000-0.0000 ( 8041 PWs) bands (ev): -8.1459 -8.1459 -6.9632 -6.9632 -4.8002 -4.8002 -4.6432 -4.6432 -4.0172 -4.0172 -3.4824 -3.4824 -3.1621 -3.1621 -3.1180 -3.1180 -2.5362 -2.5362 -2.4835 -2.4835 -2.1512 -2.1512 -2.1177 -2.1177 -1.1957 -1.1957 -0.7964 -0.7964 -0.7581 -0.7581 -0.7320 -0.7320 -0.4296 -0.4296 0.1205 0.1205 3.9950 3.9950 4.1898 4.1898 4.5957 4.5957 5.4148 5.4148 k = 0.0333-0.0000-0.0000 ( 8042 PWs) bands (ev): -8.1426 -8.1426 -6.9614 -6.9614 -4.8113 -4.8113 -4.6429 -4.6429 -4.0212 -4.0212 -3.4851 -3.4851 -3.1596 -3.1596 -3.1082 -3.1082 -2.5782 -2.5782 -2.4825 -2.4825 -2.1434 -2.1434 -2.0776 -2.0776 -1.2162 -1.2162 -0.7999 -0.7999 -0.7605 -0.7605 -0.7368 -0.7368 -0.4083 -0.4083 0.1224 0.1224 3.9985 3.9985 4.1722 4.1722 4.6075 4.6075 5.4418 5.4418 k = 0.0500-0.0000-0.0000 ( 8052 PWs) bands (ev): -8.1370 -8.1370 -6.9583 -6.9583 -4.8296 -4.8296 -4.6424 -4.6424 -4.0269 -4.0269 -3.4896 -3.4896 -3.1555 -3.1555 -3.0929 -3.0929 -2.6349 -2.6349 -2.4810 -2.4810 -2.1303 -2.1303 -2.0240 -2.0240 -1.2479 -1.2479 -0.8055 -0.8055 -0.7645 -0.7645 -0.7446 -0.7446 -0.3751 -0.3751 0.1255 0.1255 4.0047 4.0047 4.1450 4.1450 4.6268 4.6268 5.4846 5.4846 k = 0.0667-0.0000-0.0000 ( 8066 PWs) bands (ev): -8.1292 -8.1292 -6.9541 -6.9541 -4.8550 -4.8550 -4.6420 -4.6420 -4.0334 -4.0334 -3.4962 -3.4962 -3.1498 -3.1498 -3.0735 -3.0735 -2.6985 -2.6985 -2.4788 -2.4788 -2.1121 -2.1121 -1.9648 -1.9648 -1.2881 -1.2881 -0.8132 -0.8132 -0.7700 -0.7700 -0.7555 -0.7555 -0.3328 -0.3328 0.1301 0.1301 4.0137 4.0137 4.1106 4.1106 4.6531 4.6531 5.5405 5.5405 k = 0.0833-0.0000-0.0000 ( 8078 PWs) bands (ev): -8.1192 -8.1192 -6.9488 -6.9488 -4.8870 -4.8870 -4.6417 -4.6417 -4.0395 -4.0395 -3.5049 -3.5049 -3.1425 -3.1425 -3.0514 -3.0514 -2.7645 -2.7645 -2.4761 -2.4761 -2.0888 -2.0888 -1.9044 -1.9044 -1.3342 -1.3342 -0.8224 -0.8224 -0.7770 -0.7770 -0.7692 -0.7692 -0.2838 -0.2838 0.1361 0.1361 4.0261 4.0261 4.0715 4.0715 4.6856 4.6856 5.6069 5.6069 k = 0.1000-0.0000-0.0000 ( 8086 PWs) bands (ev): -8.1070 -8.1070 -6.9426 -6.9426 -4.9250 -4.9250 -4.6419 -4.6419 -4.0444 -4.0444 -3.5160 -3.5160 -3.1336 -3.1336 -3.0281 -3.0281 -2.8302 -2.8302 -2.4729 -2.4729 -2.0607 -2.0607 -1.8456 -1.8456 -1.3840 -1.3840 -0.8329 -0.8329 -0.7856 -0.7856 -0.7856 -0.7856 -0.2302 -0.2302 0.1438 0.1438 4.0290 4.0290 4.0430 4.0430 4.7235 4.7235 5.6808 5.6808 k = 0.1167-0.0000-0.0000 ( 8098 PWs) bands (ev): -8.0925 -8.0925 -6.9355 -6.9355 -4.9683 -4.9683 -4.6427 -4.6427 -4.0473 -4.0473 -3.5297 -3.5297 -3.1231 -3.1231 -3.0051 -3.0051 -2.8937 -2.8937 -2.4693 -2.4693 -2.0281 -2.0281 -1.7902 -1.7902 -1.4360 -1.4360 -0.8442 -0.8442 -0.8044 -0.8044 -0.7956 -0.7956 -0.1734 -0.1734 0.1533 0.1533 3.9876 3.9876 4.0627 4.0627 4.7659 4.7659 5.6575 5.6575 k = 0.1333-0.0000-0.0000 ( 8100 PWs) bands (ev): -8.0760 -8.0760 -6.9277 -6.9277 -5.0160 -5.0160 -4.6446 -4.6446 -4.0478 -4.0478 -3.5459 -3.5459 -3.1111 -3.1111 -2.9834 -2.9834 -2.9538 -2.9538 -2.4653 -2.4653 -1.9915 -1.9915 -1.7395 -1.7395 -1.4885 -1.4885 -0.8559 -0.8559 -0.8254 -0.8254 -0.8070 -0.8070 -0.1149 -0.1149 0.1647 0.1647 3.9469 3.9469 4.0872 4.0872 4.8118 4.8118 5.6233 5.6233 k = 0.1500-0.0000-0.0000 ( 8108 PWs) bands (ev): -8.0572 -8.0572 -6.9195 -6.9195 -5.0670 -5.0670 -4.6480 -4.6480 -4.0457 -4.0457 -3.5647 -3.5647 -3.0975 -3.0975 -3.0096 -3.0096 -2.9640 -2.9640 -2.4611 -2.4611 -1.9515 -1.9515 -1.6947 -1.6947 -1.5404 -1.5404 -0.8674 -0.8674 -0.8484 -0.8484 -0.8197 -0.8197 -0.0554 -0.0554 0.1782 0.1782 3.9088 3.9088 4.1163 4.1163 4.8601 4.8601 5.5902 5.5902 k = 0.1667-0.0000-0.0000 ( 8112 PWs) bands (ev): -8.0363 -8.0363 -6.9110 -6.9110 -5.1204 -5.1204 -4.6535 -4.6535 -4.0410 -4.0410 -3.5858 -3.5858 -3.0825 -3.0825 -3.0602 -3.0602 -2.9477 -2.9477 -2.4567 -2.4567 -1.9093 -1.9093 -1.6565 -1.6565 -1.5903 -1.5903 -0.8785 -0.8785 -0.8728 -0.8728 -0.8337 -0.8337 0.0043 0.0043 0.1940 0.1940 3.8745 3.8745 4.1503 4.1503 4.9099 4.9099 5.5588 5.5588 k = 0.1833-0.0000-0.0000 ( 8112 PWs) bands (ev): -8.0133 -8.0133 -6.9027 -6.9027 -5.1751 -5.1751 -4.6615 -4.6615 -4.0338 -4.0338 -3.6084 -3.6084 -3.1057 -3.1057 -3.0659 -3.0659 -2.9349 -2.9349 -2.4524 -2.4524 -1.8664 -1.8664 -1.6363 -1.6363 -1.6255 -1.6255 -0.8990 -0.8990 -0.8883 -0.8883 -0.8488 -0.8488 0.0634 0.0634 0.2121 0.2121 3.8448 3.8448 4.1891 4.1891 4.9600 4.9600 5.5297 5.5297 k = 0.2000-0.0000-0.0000 ( 8108 PWs) bands (ev): -7.9883 -7.9883 -6.8947 -6.8947 -5.2300 -5.2300 -4.6727 -4.6727 -4.0241 -4.0241 -3.6317 -3.6317 -3.1461 -3.1461 -3.0480 -3.0480 -2.9262 -2.9262 -2.4482 -2.4482 -1.8269 -1.8269 -1.6744 -1.6744 -1.6020 -1.6020 -0.9258 -0.9258 -0.8973 -0.8973 -0.8651 -0.8651 0.1216 0.1216 0.2325 0.2325 3.8207 3.8207 4.2328 4.2328 5.0094 5.0094 5.5035 5.5035 k = 0.2167-0.0000-0.0000 ( 8120 PWs) bands (ev): -7.9612 -7.9612 -6.8876 -6.8876 -5.2842 -5.2842 -4.6877 -4.6877 -4.0121 -4.0121 -3.6545 -3.6545 -3.1818 -3.1818 -3.0288 -3.0288 -2.9219 -2.9219 -2.4443 -2.4443 -1.8030 -1.8030 -1.6925 -1.6925 -1.5860 -1.5860 -0.9532 -0.9532 -0.9052 -0.9052 -0.8823 -0.8823 0.1782 0.1782 0.2552 0.2552 3.8027 3.8027 4.2812 4.2812 5.0570 5.0570 5.4803 5.4804 k = 0.2333-0.0000-0.0000 ( 8114 PWs) bands (ev): -7.9320 -7.9320 -6.8818 -6.8818 -5.3366 -5.3366 -4.7070 -4.7070 -3.9980 -3.9980 -3.6753 -3.6753 -3.2136 -3.2136 -3.0083 -3.0083 -2.9222 -2.9222 -2.4408 -2.4408 -1.8106 -1.8106 -1.6747 -1.6747 -1.5770 -1.5770 -0.9808 -0.9808 -0.9121 -0.9121 -0.9004 -0.9004 0.2330 0.2330 0.2799 0.2799 3.7915 3.7915 4.3342 4.3342 5.1018 5.1018 5.4606 5.4606 k = 0.2500-0.0000-0.0000 ( 8120 PWs) bands (ev): -7.9010 -7.9010 -6.8778 -6.8778 -5.3862 -5.3862 -4.7309 -4.7309 -3.9820 -3.9820 -3.6929 -3.6929 -3.2421 -3.2421 -2.9865 -2.9865 -2.9273 -2.9273 -2.4380 -2.4380 -1.8351 -1.8351 -1.6358 -1.6358 -1.5746 -1.5746 -1.0083 -1.0083 -0.9205 -0.9205 -0.9173 -0.9173 0.2854 0.2854 0.3066 0.3066 3.7875 3.7875 4.3913 4.3913 5.1430 5.1430 5.4446 5.4446 k = 0.2667-0.0000-0.0000 ( 8114 PWs) bands (ev): -7.8680 -7.8680 -6.8762 -6.8762 -5.4322 -5.4322 -4.7597 -4.7597 -3.9643 -3.9643 -3.7063 -3.7063 -3.2683 -3.2683 -2.9637 -2.9637 -2.9374 -2.9374 -2.4361 -2.4361 -1.8613 -1.8613 -1.5913 -1.5913 -1.5776 -1.5776 -1.0352 -1.0352 -0.9393 -0.9393 -0.9241 -0.9241 0.3346 0.3346 0.3353 0.3353 3.7911 3.7911 4.4519 4.4519 5.1802 5.1802 5.4322 5.4322 k = 0.2833-0.0000-0.0000 ( 8134 PWs) bands (ev): -7.8331 -7.8331 -6.8775 -6.8775 -5.4734 -5.4734 -4.7933 -4.7933 -3.9449 -3.9449 -3.7148 -3.7148 -3.2927 -3.2927 -2.9524 -2.9524 -2.9397 -2.9397 -2.4352 -2.4352 -1.8848 -1.8848 -1.5866 -1.5866 -1.5443 -1.5443 -1.0612 -1.0612 -0.9594 -0.9594 -0.9304 -0.9304 0.3640 0.3640 0.3819 0.3819 3.8025 3.8025 4.5150 4.5150 5.2131 5.2131 5.4238 5.4238 k = 0.3000-0.0000-0.0000 ( 8138 PWs) bands (ev): -7.7965 -7.7965 -6.8824 -6.8824 -5.5092 -5.5092 -4.8315 -4.8315 -3.9241 -3.9241 -3.7179 -3.7179 -3.3159 -3.3159 -2.9722 -2.9722 -2.9148 -2.9148 -2.4356 -2.4356 -1.9041 -1.9041 -1.5987 -1.5987 -1.4988 -1.4988 -1.0859 -1.0859 -0.9799 -0.9799 -0.9372 -0.9372 0.3939 0.3939 0.4254 0.4254 3.8219 3.8219 4.5793 4.5793 5.2422 5.2422 5.4193 5.4193 k = 0.3167-0.0000-0.0000 ( 8138 PWs) bands (ev): -7.7581 -7.7581 -6.8913 -6.8913 -5.5387 -5.5387 -4.8737 -4.8737 -3.9020 -3.9020 -3.7156 -3.7156 -3.3385 -3.3385 -2.9964 -2.9964 -2.8890 -2.8890 -2.4375 -2.4375 -1.9188 -1.9188 -1.6141 -1.6141 -1.4545 -1.4545 -1.1089 -1.1089 -1.0005 -1.0005 -0.9447 -0.9447 0.4239 0.4239 0.4653 0.4653 3.8493 3.8493 4.6427 4.6427 5.2687 5.2687 5.4188 5.4188 k = 0.3333-0.0000-0.0000 ( 8120 PWs) bands (ev): -7.7181 -7.7181 -6.9047 -6.9047 -5.5613 -5.5613 -4.9193 -4.9193 -3.8788 -3.8788 -3.7080 -3.7080 -3.3608 -3.3608 -3.0247 -3.0247 -2.8625 -2.8625 -2.4411 -2.4411 -1.9288 -1.9288 -1.6319 -1.6319 -1.4119 -1.4119 -1.1299 -1.1299 -1.0213 -1.0213 -0.9533 -0.9533 0.4537 0.4537 0.5016 0.5016 3.8845 3.8845 4.7022 4.7022 5.2947 5.2947 5.4223 5.4223 k = 0.3500-0.0000-0.0000 ( 8134 PWs) bands (ev): -7.6765 -7.6765 -6.9227 -6.9227 -5.5766 -5.5766 -4.9676 -4.9676 -3.8546 -3.8546 -3.6955 -3.6955 -3.3831 -3.3831 -3.0567 -3.0567 -2.8353 -2.8353 -2.4466 -2.4466 -1.9344 -1.9344 -1.6516 -1.6516 -1.3713 -1.3713 -1.1485 -1.1485 -1.0419 -1.0419 -0.9630 -0.9630 0.4826 0.4826 0.5339 0.5339 3.9274 3.9274 4.7540 4.7540 5.3233 5.3233 5.4298 5.4298 k = 0.3667-0.0000-0.0000 ( 8138 PWs) bands (ev): -7.6336 -7.6336 -6.9456 -6.9456 -5.5844 -5.5844 -5.0179 -5.0179 -3.8295 -3.8295 -3.6785 -3.6785 -3.4055 -3.4055 -3.0917 -3.0917 -2.8076 -2.8076 -2.4541 -2.4541 -1.9358 -1.9358 -1.6725 -1.6725 -1.3330 -1.3330 -1.1646 -1.1646 -1.0622 -1.0622 -0.9738 -0.9738 0.5102 0.5102 0.5623 0.5623 3.9775 3.9775 4.7931 4.7931 5.3585 5.3585 5.4412 5.4412 k = 0.3833-0.0000-0.0000 ( 8138 PWs) bands (ev): -7.5893 -7.5893 -6.9730 -6.9730 -5.5848 -5.5848 -5.0694 -5.0694 -3.8036 -3.8036 -3.6575 -3.6575 -3.4281 -3.4281 -3.1291 -3.1291 -2.7796 -2.7796 -2.4638 -2.4638 -1.9334 -1.9334 -1.6942 -1.6942 -1.2969 -1.2969 -1.1778 -1.1778 -1.0820 -1.0820 -0.9858 -0.9858 0.5362 0.5362 0.5867 0.5867 4.0341 4.0341 4.8156 4.8156 5.4034 5.4034 5.4566 5.4566 k = 0.4000-0.0000-0.0000 ( 8148 PWs) bands (ev): -7.5438 -7.5438 -7.0049 -7.0049 -5.5780 -5.5780 -5.1215 -5.1215 -3.7772 -3.7772 -3.6332 -3.6332 -3.4509 -3.4509 -3.1685 -3.1685 -2.7515 -2.7515 -2.4756 -2.4756 -1.9278 -1.9278 -1.7164 -1.7164 -1.2631 -1.2631 -1.1881 -1.1881 -1.1010 -1.1010 -0.9990 -0.9990 0.5602 0.5602 0.6071 0.6071 4.0968 4.0968 4.8190 4.8190 5.4592 5.4592 5.4758 5.4758 k = 0.4167-0.0000-0.0000 ( 8138 PWs) bands (ev): -7.4974 -7.4974 -7.0406 -7.0406 -5.5642 -5.5642 -5.1735 -5.1735 -3.7504 -3.7504 -3.6066 -3.6066 -3.4733 -3.4733 -3.2092 -3.2092 -2.7233 -2.7233 -2.4897 -2.4897 -1.9191 -1.9191 -1.7387 -1.7387 -1.2316 -1.2316 -1.1953 -1.1953 -1.1191 -1.1191 -1.0134 -1.0134 0.5818 0.5818 0.6234 0.6234 4.1645 4.1645 4.8038 4.8038 5.4987 5.4987 5.5244 5.5244 k = 0.4333-0.0000-0.0000 ( 8136 PWs) bands (ev): -7.4502 -7.4502 -7.0797 -7.0797 -5.5442 -5.5442 -5.2248 -5.2248 -3.7233 -3.7233 -3.5800 -3.5800 -3.4934 -3.4934 -3.2506 -3.2506 -2.6954 -2.6954 -2.5059 -2.5059 -1.9079 -1.9079 -1.7608 -1.7608 -1.2022 -1.2022 -1.1994 -1.1994 -1.1360 -1.1360 -1.0289 -1.0289 0.6008 0.6008 0.6357 0.6357 4.2361 4.2361 4.7722 4.7722 5.5254 5.5254 5.5952 5.5952 k = 0.4500-0.0000-0.0000 ( 8130 PWs) bands (ev): -7.4024 -7.4024 -7.1215 -7.1215 -5.5183 -5.5183 -5.2749 -5.2749 -3.6961 -3.6961 -3.5626 -3.5626 -3.5023 -3.5023 -3.2924 -3.2924 -2.6678 -2.6678 -2.5242 -2.5242 -1.8945 -1.8945 -1.7826 -1.7826 -1.2005 -1.2005 -1.1748 -1.1748 -1.1514 -1.1514 -1.0456 -1.0456 0.6170 0.6170 0.6440 0.6440 4.3107 4.3107 4.7270 4.7270 5.5555 5.5555 5.6676 5.6676 k = 0.4667-0.0000-0.0000 ( 8136 PWs) bands (ev): -7.3543 -7.3543 -7.1657 -7.1657 -5.4873 -5.4873 -5.3232 -5.3232 -3.6689 -3.6689 -3.5699 -3.5699 -3.4848 -3.4848 -3.3341 -3.3341 -2.6410 -2.6410 -2.5445 -2.5445 -1.8792 -1.8792 -1.8039 -1.8039 -1.1986 -1.1986 -1.1653 -1.1653 -1.1492 -1.1492 -1.0635 -1.0635 0.6301 0.6301 0.6485 0.6485 4.3866 4.3866 4.6709 4.6709 5.5890 5.5890 5.7375 5.7375 k = 0.4833-0.0000-0.0000 ( 8138 PWs) bands (ev): -7.3063 -7.3063 -7.2115 -7.2115 -5.4517 -5.4517 -5.3691 -5.3691 -3.6421 -3.6421 -3.5910 -3.5910 -3.4522 -3.4522 -3.3750 -3.3750 -2.6149 -2.6149 -2.5665 -2.5665 -1.8622 -1.8622 -1.8243 -1.8243 -1.1940 -1.1940 -1.1771 -1.1771 -1.1255 -1.1255 -1.0828 -1.0828 0.6399 0.6399 0.6493 0.6493 4.4625 4.4625 4.6067 4.6067 5.6257 5.6257 5.7078 5.7078 k = 0.5000-0.0000-0.0000 ( 8146 PWs) bands (ev): -7.2585 -7.2585 -7.2585 -7.2585 -5.4121 -5.4121 -5.4121 -5.4121 -3.6159 -3.6159 -3.6159 -3.6159 -3.4147 -3.4147 -3.4147 -3.4147 -2.5900 -2.5900 -2.5900 -2.5900 -1.8439 -1.8439 -1.8439 -1.8439 -1.1867 -1.1867 -1.1867 -1.1867 -1.1034 -1.1034 -1.1034 -1.1034 0.6464 0.6464 0.6464 0.6464 4.5365 4.5365 4.5365 4.5365 5.6654 5.6654 5.6654 5.6654 k = 0.5000-0.0000-0.0000 ( 8146 PWs) bands (ev): -7.2585 -7.2585 -7.2585 -7.2585 -5.4121 -5.4121 -5.4121 -5.4121 -3.6159 -3.6159 -3.6159 -3.6159 -3.4147 -3.4147 -3.4147 -3.4147 -2.5900 -2.5900 -2.5900 -2.5900 -1.8439 -1.8439 -1.8439 -1.8439 -1.1867 -1.1867 -1.1867 -1.1867 -1.1034 -1.1034 -1.1034 -1.1034 0.6464 0.6464 0.6464 0.6464 4.5365 4.5365 4.5365 4.5365 5.6654 5.6654 5.6654 5.6654 k = 0.5000 0.0166-0.0000 ( 8150 PWs) bands (ev): -7.2573 -7.2573 -7.2573 -7.2573 -5.4124 -5.4124 -5.4124 -5.4124 -3.6264 -3.6264 -3.6260 -3.6260 -3.4141 -3.4141 -3.4141 -3.4141 -2.5786 -2.5786 -2.5780 -2.5780 -1.8471 -1.8471 -1.8465 -1.8465 -1.2359 -1.2359 -1.2345 -1.2345 -1.0532 -1.0532 -1.0520 -1.0520 0.6464 0.6464 0.6464 0.6464 4.5378 4.5378 4.5378 4.5378 5.6665 5.6665 5.6670 5.6670 k = 0.5000 0.0333-0.0000 ( 8138 PWs) bands (ev): -7.2538 -7.2538 -7.2538 -7.2538 -5.4134 -5.4134 -5.4133 -5.4133 -3.6560 -3.6560 -3.6555 -3.6555 -3.4122 -3.4122 -3.4121 -3.4121 -2.5452 -2.5452 -2.5440 -2.5440 -1.8564 -1.8564 -1.8553 -1.8553 -1.3079 -1.3079 -1.3063 -1.3063 -0.9742 -0.9742 -0.9730 -0.9730 0.6465 0.6465 0.6466 0.6466 4.5419 4.5419 4.5420 4.5420 5.6702 5.6702 5.6712 5.6712 k = 0.5000 0.0499-0.0000 ( 8134 PWs) bands (ev): -7.2480 -7.2480 -7.2480 -7.2480 -5.4150 -5.4150 -5.4149 -5.4149 -3.7012 -3.7012 -3.7004 -3.7004 -3.4090 -3.4090 -3.4088 -3.4088 -2.4938 -2.4938 -2.4921 -2.4921 -1.8723 -1.8723 -1.8707 -1.8707 -1.3779 -1.3779 -1.3763 -1.3763 -0.8915 -0.8915 -0.8902 -0.8902 0.6467 0.6467 0.6468 0.6468 4.5488 4.5488 4.5489 4.5489 5.6765 5.6765 5.6780 5.6780 k = 0.5000 0.0665-0.0000 ( 8130 PWs) bands (ev): -7.2398 -7.2398 -7.2398 -7.2398 -5.4174 -5.4174 -5.4173 -5.4173 -3.7575 -3.7575 -3.7566 -3.7566 -3.4044 -3.4044 -3.4042 -3.4042 -2.4292 -2.4292 -2.4269 -2.4269 -1.8956 -1.8956 -1.8935 -1.8935 -1.4419 -1.4419 -1.4404 -1.4404 -0.8077 -0.8077 -0.8065 -0.8065 0.6470 0.6470 0.6471 0.6471 4.5584 4.5584 4.5585 4.5585 5.6855 5.6855 5.6873 5.6873 k = 0.5000 0.0832-0.0000 ( 8134 PWs) bands (ev): -7.2293 -7.2293 -7.2293 -7.2293 -5.4210 -5.4210 -5.4208 -5.4208 -3.8209 -3.8209 -3.8199 -3.8199 -3.3985 -3.3985 -3.3982 -3.3982 -2.3562 -2.3562 -2.3534 -2.3534 -1.9272 -1.9272 -1.9247 -1.9247 -1.4970 -1.4970 -1.4959 -1.4959 -0.7241 -0.7241 -0.7229 -0.7229 0.6474 0.6474 0.6474 0.6474 4.5709 4.5709 4.5710 4.5710 5.6972 5.6972 5.6991 5.6991 k = 0.5000 0.0998-0.0000 ( 8136 PWs) bands (ev): -7.2165 -7.2165 -7.2165 -7.2165 -5.4259 -5.4259 -5.4257 -5.4257 -3.8882 -3.8882 -3.8871 -3.8871 -3.3913 -3.3913 -3.3910 -3.3910 -2.2793 -2.2793 -2.2759 -2.2759 -1.9675 -1.9675 -1.9648 -1.9648 -1.5406 -1.5406 -1.5400 -1.5400 -0.6412 -0.6412 -0.6401 -0.6401 0.6478 0.6478 0.6479 0.6479 4.5861 4.5861 4.5864 4.5864 5.7115 5.7115 5.7134 5.7134 k = 0.5000 0.1165-0.0000 ( 8136 PWs) bands (ev): -7.2014 -7.2014 -7.2014 -7.2014 -5.4325 -5.4325 -5.4323 -5.4323 -3.9567 -3.9567 -3.9556 -3.9556 -3.3829 -3.3829 -3.3825 -3.3825 -2.2035 -2.2035 -2.1993 -2.1993 -2.0163 -2.0163 -2.0135 -2.0135 -1.5703 -1.5703 -1.5701 -1.5701 -0.5595 -0.5595 -0.5584 -0.5584 0.6483 0.6483 0.6484 0.6484 4.6043 4.6043 4.6046 4.6046 5.7284 5.7284 5.7302 5.7302 k = 0.5000 0.1331-0.0000 ( 8136 PWs) bands (ev): -7.1841 -7.1841 -7.1841 -7.1841 -5.4411 -5.4411 -5.4409 -5.4409 -4.0247 -4.0247 -4.0235 -4.0235 -3.3733 -3.3733 -3.3729 -3.3729 -2.1347 -2.1347 -2.1297 -2.1297 -2.0714 -2.0714 -2.0689 -2.0689 -1.5838 -1.5838 -1.5824 -1.5824 -0.4795 -0.4795 -0.4785 -0.4785 0.6490 0.6490 0.6491 0.6491 4.6253 4.6253 4.6257 4.6257 5.7479 5.7479 5.7495 5.7495 k = 0.5000 0.1497-0.0000 ( 8136 PWs) bands (ev): -7.1645 -7.1645 -7.1644 -7.1644 -5.4524 -5.4524 -5.4522 -5.4522 -4.0904 -4.0904 -4.0892 -4.0892 -3.3626 -3.3626 -3.3622 -3.3622 -2.1358 -2.1358 -2.1336 -2.1336 -2.0746 -2.0746 -2.0690 -2.0690 -1.5766 -1.5766 -1.5742 -1.5742 -0.4018 -0.4018 -0.4008 -0.4008 0.6497 0.6497 0.6498 0.6498 4.6493 4.6493 4.6497 4.6497 5.7700 5.7700 5.7712 5.7712 k = 0.5000 0.1664-0.0000 ( 8130 PWs) bands (ev): -7.1426 -7.1426 -7.1426 -7.1426 -5.4667 -5.4667 -5.4665 -5.4665 -4.1526 -4.1526 -4.1514 -4.1514 -3.3509 -3.3509 -3.3504 -3.3504 -2.2002 -2.2002 -2.1979 -2.1979 -2.0364 -2.0364 -2.0301 -2.0301 -1.5457 -1.5457 -1.5424 -1.5424 -0.3267 -0.3267 -0.3258 -0.3258 0.6507 0.6507 0.6508 0.6508 4.6762 4.6762 4.6766 4.6766 5.7947 5.7947 5.7954 5.7954 k = 0.5000 0.1830-0.0000 ( 8120 PWs) bands (ev): -7.1186 -7.1186 -7.1186 -7.1186 -5.4845 -5.4845 -5.4842 -5.4842 -4.2103 -4.2103 -4.2091 -4.2091 -3.3382 -3.3382 -3.3377 -3.3377 -2.2671 -2.2671 -2.2650 -2.2650 -2.0166 -2.0166 -2.0103 -2.0103 -1.4915 -1.4915 -1.4880 -1.4880 -0.2549 -0.2549 -0.2540 -0.2540 0.6519 0.6519 0.6520 0.6520 4.7059 4.7059 4.7065 4.7065 5.8219 5.8219 5.8220 5.8220 k = 0.5000 0.1996-0.0000 ( 8116 PWs) bands (ev): -7.0924 -7.0924 -7.0924 -7.0924 -5.5062 -5.5062 -5.5060 -5.5060 -4.2626 -4.2626 -4.2614 -4.2614 -3.3248 -3.3248 -3.3242 -3.3242 -2.3348 -2.3348 -2.3327 -2.3327 -2.0126 -2.0126 -2.0067 -2.0067 -1.4190 -1.4190 -1.4156 -1.4156 -0.1867 -0.1867 -0.1859 -0.1859 0.6534 0.6534 0.6535 0.6535 4.7385 4.7385 4.7391 4.7391 5.8511 5.8511 5.8516 5.8516 k = 0.5000 0.2163-0.0000 ( 8122 PWs) bands (ev): -7.0642 -7.0642 -7.0641 -7.0641 -5.5323 -5.5323 -5.5320 -5.5320 -4.3090 -4.3090 -4.3078 -4.3078 -3.3107 -3.3107 -3.3100 -3.3100 -2.4021 -2.4021 -2.4001 -2.4001 -2.0198 -2.0198 -2.0144 -2.0144 -1.3345 -1.3345 -1.3313 -1.3313 -0.1229 -0.1229 -0.1220 -0.1220 0.6554 0.6554 0.6555 0.6555 4.7739 4.7739 4.7746 4.7746 5.8826 5.8826 5.8838 5.8838 k = 0.5000 0.2329-0.0000 ( 8114 PWs) bands (ev): -7.0339 -7.0339 -7.0338 -7.0338 -5.5627 -5.5627 -5.5625 -5.5625 -4.3490 -4.3490 -4.3478 -4.3478 -3.2961 -3.2961 -3.2953 -3.2953 -2.4681 -2.4681 -2.4661 -2.4661 -2.0341 -2.0341 -2.0292 -2.0292 -1.2428 -1.2428 -1.2399 -1.2399 -0.0639 -0.0639 -0.0631 -0.0631 0.6579 0.6579 0.6581 0.6581 4.8120 4.8120 4.8128 4.8128 5.9162 5.9162 5.9183 5.9183 k = 0.5000 0.2496-0.0000 ( 8124 PWs) bands (ev): -7.0016 -7.0016 -7.0015 -7.0015 -5.5976 -5.5976 -5.5974 -5.5974 -4.3825 -4.3825 -4.3813 -4.3813 -3.2812 -3.2812 -3.2803 -3.2803 -2.5321 -2.5321 -2.5302 -2.5302 -2.0529 -2.0529 -2.0485 -2.0485 -1.1474 -1.1474 -1.1448 -1.1448 -0.0104 -0.0104 -0.0096 -0.0096 0.6613 0.6613 0.6614 0.6614 4.8528 4.8528 4.8536 4.8536 5.9518 5.9518 5.9548 5.9548 k = 0.5000 0.2662-0.0000 ( 8124 PWs) bands (ev): -6.9675 -6.9675 -6.9674 -6.9674 -5.6368 -5.6368 -5.6366 -5.6366 -4.4097 -4.4097 -4.4085 -4.4085 -3.2662 -3.2662 -3.2652 -3.2652 -2.5936 -2.5936 -2.5916 -2.5916 -2.0745 -2.0745 -2.0704 -2.0704 -1.0506 -1.0506 -1.0482 -1.0482 0.0370 0.0370 0.0377 0.0377 0.6656 0.6656 0.6658 0.6658 4.8961 4.8961 4.8970 4.8970 5.9884 5.9884 5.9925 5.9925 k = 0.5000 0.2828-0.0000 ( 8120 PWs) bands (ev): -6.9316 -6.9316 -6.9315 -6.9315 -5.6798 -5.6798 -5.6796 -5.6796 -4.4308 -4.4308 -4.4297 -4.4297 -3.2514 -3.2514 -3.2502 -3.2502 -2.6519 -2.6519 -2.6499 -2.6499 -2.0976 -2.0976 -2.0939 -2.0939 -0.9540 -0.9540 -0.9517 -0.9517 0.0776 0.0776 0.0782 0.0782 0.6711 0.6711 0.6713 0.6713 4.9419 4.9419 4.9428 4.9428 6.0246 6.0246 6.0298 6.0298 k = 0.5000 0.2995-0.0000 ( 8124 PWs) bands (ev): -6.8941 -6.8941 -6.8940 -6.8940 -5.7260 -5.7260 -5.7259 -5.7259 -4.4465 -4.4465 -4.4455 -4.4455 -3.2372 -3.2372 -3.2359 -3.2359 -2.7064 -2.7064 -2.7043 -2.7043 -2.1215 -2.1215 -2.1181 -2.1181 -0.8588 -0.8588 -0.8565 -0.8565 0.1109 0.1109 0.1115 0.1115 0.6780 0.6780 0.6782 0.6782 4.9901 4.9901 4.9909 4.9909 6.0566 6.0566 6.0629 6.0629 k = 0.5000 0.3161-0.0000 ( 8118 PWs) bands (ev): -6.8552 -6.8552 -6.8550 -6.8550 -5.7749 -5.7749 -5.7748 -5.7748 -4.4575 -4.4575 -4.4564 -4.4564 -3.2240 -3.2240 -3.2224 -3.2224 -2.7565 -2.7565 -2.7543 -2.7543 -2.1454 -2.1454 -2.1422 -2.1422 -0.7659 -0.7659 -0.7638 -0.7638 0.1366 0.1366 0.1371 0.1371 0.6862 0.6862 0.6864 0.6864 5.0406 5.0406 5.0414 5.0414 6.0780 6.0780 6.0849 6.0849 k = 0.5000 0.3327-0.0000 ( 8122 PWs) bands (ev): -6.8151 -6.8151 -6.8149 -6.8149 -5.8255 -5.8255 -5.8254 -5.8254 -4.4645 -4.4645 -4.4634 -4.4634 -3.2122 -3.2122 -3.2104 -3.2104 -2.8017 -2.8017 -2.7993 -2.7993 -2.1688 -2.1688 -2.1658 -2.1658 -0.6764 -0.6764 -0.6743 -0.6743 0.1544 0.1544 0.1548 0.1548 0.6956 0.6956 0.6958 0.6958 5.0934 5.0934 5.0942 5.0942 6.0825 6.0825 6.0888 6.0888 k = 0.5000 0.3494-0.0000 ( 8118 PWs) bands (ev): -6.7742 -6.7742 -6.7740 -6.7740 -5.8769 -5.8769 -5.8769 -5.8769 -4.4682 -4.4682 -4.4672 -4.4672 -3.2023 -3.2023 -3.2003 -3.2003 -2.8412 -2.8412 -2.8386 -2.8386 -2.1912 -2.1912 -2.1883 -2.1883 -0.5912 -0.5912 -0.5890 -0.5890 0.1646 0.1646 0.1649 0.1649 0.7060 0.7060 0.7061 0.7061 5.1485 5.1485 5.1492 5.1492 6.0683 6.0683 6.0735 6.0735 k = 0.5000 0.3660-0.0000 ( 8114 PWs) bands (ev): -6.7330 -6.7330 -6.7328 -6.7328 -5.9283 -5.9283 -5.9283 -5.9283 -4.4696 -4.4696 -4.4686 -4.4686 -3.1948 -3.1948 -3.1925 -3.1925 -2.8745 -2.8745 -2.8717 -2.8717 -2.2119 -2.2119 -2.2091 -2.2091 -0.5110 -0.5110 -0.5088 -0.5088 0.1675 0.1675 0.1677 0.1677 0.7166 0.7166 0.7167 0.7167 5.2060 5.2060 5.2067 5.2067 6.0351 6.0351 6.0392 6.0392 k = 0.5000 0.3827-0.0000 ( 8100 PWs) bands (ev): -6.6923 -6.6923 -6.6920 -6.6920 -5.9784 -5.9784 -5.9783 -5.9783 -4.4692 -4.4692 -4.4683 -4.4683 -3.1899 -3.1899 -3.1874 -3.1874 -2.9012 -2.9012 -2.8982 -2.8982 -2.2305 -2.2305 -2.2278 -2.2278 -0.4370 -0.4370 -0.4348 -0.4348 0.1641 0.1641 0.1641 0.1641 0.7271 0.7271 0.7272 0.7272 5.2661 5.2661 5.2667 5.2667 5.9838 5.9838 5.9870 5.9870 k = 0.5000 0.3993-0.0000 ( 8096 PWs) bands (ev): -6.6531 -6.6531 -6.6529 -6.6529 -6.0257 -6.0257 -6.0256 -6.0256 -4.4679 -4.4679 -4.4670 -4.4670 -3.1876 -3.1876 -3.1849 -3.1849 -2.9214 -2.9214 -2.9182 -2.9182 -2.2466 -2.2466 -2.2440 -2.2440 -0.3706 -0.3706 -0.3682 -0.3682 0.1553 0.1553 0.1554 0.1554 0.7366 0.7366 0.7367 0.7367 5.3290 5.3290 5.3294 5.3294 5.9182 5.9182 5.9206 5.9206 k = 0.5000 0.4159-0.0000 ( 8094 PWs) bands (ev): -6.6174 -6.6174 -6.6171 -6.6171 -6.0681 -6.0681 -6.0679 -6.0679 -4.4662 -4.4662 -4.4653 -4.4653 -3.1873 -3.1873 -3.1844 -3.1844 -2.9356 -2.9356 -2.9323 -2.9323 -2.2596 -2.2596 -2.2571 -2.2571 -0.3134 -0.3134 -0.3109 -0.3109 0.1430 0.1430 0.1433 0.1433 0.7447 0.7447 0.7447 0.7447 5.3947 5.3947 5.3949 5.3949 5.8438 5.8438 5.8456 5.8456 k = 0.5000 0.4326-0.0000 ( 8088 PWs) bands (ev): -6.5876 -6.5876 -6.5872 -6.5872 -6.1029 -6.1029 -6.1026 -6.1026 -4.4646 -4.4646 -4.4637 -4.4637 -3.1881 -3.1881 -3.1852 -3.1852 -2.9447 -2.9447 -2.9413 -2.9413 -2.2692 -2.2692 -2.2668 -2.2668 -0.2683 -0.2683 -0.2656 -0.2656 0.1298 0.1298 0.1304 0.1304 0.7508 0.7508 0.7508 0.7508 5.4634 5.4634 5.4635 5.4635 5.7657 5.7657 5.7671 5.7671 k = 0.5000 0.4492-0.0000 ( 8094 PWs) bands (ev): -6.5673 -6.5673 -6.5669 -6.5669 -6.1262 -6.1262 -6.1259 -6.1259 -4.4635 -4.4635 -4.4626 -4.4626 -3.1891 -3.1891 -3.1861 -3.1861 -2.9496 -2.9496 -2.9462 -2.9462 -2.2752 -2.2752 -2.2727 -2.2727 -0.2386 -0.2386 -0.2358 -0.2358 0.1192 0.1192 0.1200 0.1200 0.7546 0.7546 0.7546 0.7546 5.5351 5.5351 5.5352 5.5352 5.6870 5.6870 5.6882 5.6882 k = 0.5000 0.4658-0.0000 ( 8092 PWs) bands (ev): -6.5600 -6.5600 -6.5596 -6.5596 -6.1345 -6.1345 -6.1342 -6.1342 -4.4631 -4.4631 -4.4622 -4.4622 -3.1895 -3.1895 -3.1865 -3.1865 -2.9512 -2.9512 -2.9477 -2.9477 -2.2772 -2.2772 -2.2747 -2.2747 -0.2282 -0.2282 -0.2252 -0.2252 0.1152 0.1152 0.1160 0.1160 0.7559 0.7559 0.7559 0.7559 5.6030 5.6030 5.6093 5.6093 5.6105 5.6105 5.6178 5.6178 k = 0.5000 0.4658-0.0000 ( 8092 PWs) bands (ev): -6.5600 -6.5600 -6.5596 -6.5596 -6.1345 -6.1345 -6.1342 -6.1342 -4.4631 -4.4631 -4.4622 -4.4622 -3.1895 -3.1895 -3.1865 -3.1865 -2.9512 -2.9512 -2.9477 -2.9477 -2.2772 -2.2772 -2.2747 -2.2747 -0.2282 -0.2282 -0.2252 -0.2252 0.1152 0.1152 0.1160 0.1160 0.7559 0.7559 0.7559 0.7559 5.6030 5.6030 5.6093 5.6093 5.6105 5.6105 5.6178 5.6178 k = 0.4833 0.4658-0.0000 ( 8094 PWs) bands (ev): -6.5670 -6.5670 -6.5666 -6.5666 -6.1270 -6.1270 -6.1267 -6.1267 -4.4629 -4.4629 -4.4620 -4.4620 -3.1912 -3.1912 -3.1882 -3.1882 -2.9497 -2.9497 -2.9463 -2.9463 -2.2740 -2.2740 -2.2716 -2.2716 -0.2286 -0.2286 -0.2257 -0.2257 0.1140 0.1140 0.1149 0.1149 0.7524 0.7524 0.7524 0.7524 5.5786 5.5786 5.5862 5.5862 5.6275 5.6275 5.6359 5.6359 k = 0.4667 0.4658-0.0000 ( 8092 PWs) bands (ev): -6.5865 -6.5865 -6.5861 -6.5861 -6.1060 -6.1060 -6.1057 -6.1057 -4.4621 -4.4621 -4.4612 -4.4612 -3.1960 -3.1960 -3.1931 -3.1931 -2.9453 -2.9453 -2.9419 -2.9419 -2.2646 -2.2646 -2.2623 -2.2623 -0.2299 -0.2299 -0.2269 -0.2269 0.1105 0.1105 0.1113 0.1113 0.7418 0.7418 0.7419 0.7419 5.5450 5.5450 5.5520 5.5520 5.6428 5.6428 5.6513 5.6513 k = 0.4500 0.4658-0.0000 ( 8118 PWs) bands (ev): -6.6153 -6.6153 -6.6150 -6.6150 -6.0747 -6.0747 -6.0743 -6.0743 -4.4608 -4.4608 -4.4599 -4.4599 -3.2040 -3.2040 -3.2011 -3.2011 -2.9378 -2.9378 -2.9345 -2.9345 -2.2494 -2.2494 -2.2471 -2.2471 -0.2320 -0.2320 -0.2290 -0.2290 0.1046 0.1046 0.1054 0.1054 0.7244 0.7244 0.7244 0.7244 5.5049 5.5049 5.5114 5.5114 5.6532 5.6532 5.6618 5.6618 k = 0.4333 0.4658-0.0000 ( 8126 PWs) bands (ev): -6.6504 -6.6504 -6.6500 -6.6500 -6.0365 -6.0365 -6.0361 -6.0361 -4.4585 -4.4585 -4.4577 -4.4577 -3.2148 -3.2148 -3.2120 -3.2120 -2.9273 -2.9273 -2.9240 -2.9240 -2.2288 -2.2288 -2.2265 -2.2265 -0.2350 -0.2350 -0.2320 -0.2320 0.0964 0.0964 0.0971 0.0971 0.7004 0.7004 0.7004 0.7004 5.4588 5.4588 5.4648 5.4648 5.6593 5.6593 5.6678 5.6678 k = 0.4167 0.4658-0.0000 ( 8130 PWs) bands (ev): -6.6890 -6.6890 -6.6887 -6.6887 -5.9940 -5.9940 -5.9935 -5.9935 -4.4552 -4.4552 -4.4545 -4.4545 -3.2281 -3.2281 -3.2254 -3.2254 -2.9136 -2.9136 -2.9105 -2.9105 -2.2033 -2.2033 -2.2012 -2.2012 -0.2388 -0.2388 -0.2358 -0.2358 0.0858 0.0858 0.0865 0.0865 0.6702 0.6702 0.6702 0.6702 5.4074 5.4074 5.4128 5.4128 5.6619 5.6619 5.6703 5.6703 k = 0.4000 0.4658-0.0000 ( 8120 PWs) bands (ev): -6.7297 -6.7297 -6.7294 -6.7294 -5.9491 -5.9491 -5.9486 -5.9486 -4.4504 -4.4504 -4.4498 -4.4498 -3.2433 -3.2433 -3.2409 -3.2409 -2.8971 -2.8971 -2.8940 -2.8940 -2.1737 -2.1737 -2.1717 -2.1717 -0.2435 -0.2435 -0.2405 -0.2405 0.0730 0.0730 0.0736 0.0736 0.6342 0.6342 0.6343 0.6343 5.3515 5.3515 5.3564 5.3564 5.6618 5.6618 5.6699 5.6699 k = 0.3833 0.4658-0.0000 ( 8116 PWs) bands (ev): -6.7712 -6.7712 -6.7709 -6.7709 -5.9033 -5.9033 -5.9027 -5.9027 -4.4439 -4.4439 -4.4434 -4.4434 -3.2601 -3.2601 -3.2577 -3.2577 -2.8779 -2.8779 -2.8749 -2.8749 -2.1406 -2.1406 -2.1386 -2.1386 -0.2491 -0.2491 -0.2462 -0.2462 0.0579 0.0579 0.0584 0.0584 0.5930 0.5930 0.5931 0.5931 5.2918 5.2918 5.2963 5.2963 5.6595 5.6595 5.6673 5.6673 k = 0.3667 0.4658-0.0000 ( 8118 PWs) bands (ev): -6.8127 -6.8127 -6.8125 -6.8125 -5.8576 -5.8576 -5.8570 -5.8570 -4.4352 -4.4352 -4.4348 -4.4348 -3.2777 -3.2777 -3.2755 -3.2755 -2.8563 -2.8563 -2.8535 -2.8535 -2.1044 -2.1044 -2.1026 -2.1026 -0.2558 -0.2558 -0.2528 -0.2528 0.0405 0.0405 0.0409 0.0409 0.5472 0.5472 0.5473 0.5473 5.2292 5.2292 5.2333 5.2333 5.6556 5.6556 5.6630 5.6630 k = 0.3500 0.4658-0.0000 ( 8130 PWs) bands (ev): -6.8538 -6.8538 -6.8535 -6.8535 -5.8130 -5.8130 -5.8124 -5.8124 -4.4240 -4.4240 -4.4236 -4.4236 -3.2958 -3.2958 -3.2937 -3.2937 -2.8329 -2.8329 -2.8302 -2.8302 -2.0660 -2.0660 -2.0642 -2.0642 -0.2635 -0.2635 -0.2606 -0.2606 0.0210 0.0210 0.0213 0.0213 0.4974 0.4974 0.4976 0.4976 5.1644 5.1644 5.1681 5.1681 5.6506 5.6506 5.6576 5.6576 k = 0.3333 0.4658-0.0000 ( 8130 PWs) bands (ev): -6.8939 -6.8939 -6.8937 -6.8937 -5.7701 -5.7701 -5.7695 -5.7695 -4.4098 -4.4098 -4.4096 -4.4096 -3.3137 -3.3137 -3.3117 -3.3117 -2.8080 -2.8080 -2.8055 -2.8055 -2.0256 -2.0256 -2.0239 -2.0239 -0.2725 -0.2725 -0.2696 -0.2696 -0.0005 -0.0005 -0.0003 -0.0003 0.4446 0.4446 0.4449 0.4449 5.0979 5.0979 5.1013 5.1013 5.6449 5.6449 5.6514 5.6514 k = 0.3167 0.4658-0.0000 ( 8134 PWs) bands (ev): -6.9330 -6.9330 -6.9328 -6.9328 -5.7296 -5.7296 -5.7289 -5.7289 -4.3925 -4.3925 -4.3923 -4.3923 -3.3309 -3.3309 -3.3290 -3.3290 -2.7822 -2.7822 -2.7798 -2.7798 -1.9839 -1.9839 -1.9823 -1.9823 -0.2831 -0.2831 -0.2802 -0.2802 -0.0237 -0.0237 -0.0237 -0.0237 0.3895 0.3895 0.3899 0.3899 5.0304 5.0304 5.0335 5.0335 5.6388 5.6388 5.6449 5.6449 k = 0.3000 0.4658-0.0000 ( 8122 PWs) bands (ev): -6.9707 -6.9707 -6.9705 -6.9705 -5.6918 -5.6918 -5.6911 -5.6911 -4.3718 -4.3718 -4.3717 -4.3717 -3.3470 -3.3470 -3.3452 -3.3452 -2.7559 -2.7559 -2.7536 -2.7536 -1.9413 -1.9413 -1.9398 -1.9398 -0.2954 -0.2954 -0.2925 -0.2925 -0.0485 -0.0485 -0.0483 -0.0483 0.3330 0.3330 0.3335 0.3335 4.9622 4.9622 4.9651 4.9651 5.6327 5.6327 5.6383 5.6383 k = 0.2833 0.4658-0.0000 ( 8112 PWs) bands (ev): -7.0069 -7.0069 -7.0067 -7.0067 -5.6573 -5.6573 -5.6565 -5.6565 -4.3477 -4.3477 -4.3476 -4.3476 -3.3615 -3.3615 -3.3597 -3.3597 -2.7298 -2.7298 -2.7276 -2.7276 -1.8982 -1.8982 -1.8968 -1.8968 -0.3099 -0.3099 -0.3070 -0.3070 -0.0742 -0.0742 -0.0737 -0.0737 0.2759 0.2759 0.2765 0.2765 4.8939 4.8939 4.8966 4.8966 5.6268 5.6268 5.6320 5.6320 k = 0.2667 0.4658-0.0000 ( 8114 PWs) bands (ev): -7.0414 -7.0414 -7.0413 -7.0413 -5.6261 -5.6261 -5.6253 -5.6253 -4.3204 -4.3204 -4.3202 -4.3202 -3.3738 -3.3738 -3.3721 -3.3721 -2.7044 -2.7044 -2.7023 -2.7023 -1.8551 -1.8551 -1.8538 -1.8538 -0.3270 -0.3270 -0.3243 -0.3243 -0.0999 -0.0999 -0.0993 -0.0993 0.2190 0.2190 0.2197 0.2197 4.8259 4.8259 4.8285 4.8285 5.6213 5.6213 5.6260 5.6260 k = 0.2500 0.4658-0.0000 ( 8118 PWs) bands (ev): -7.0742 -7.0742 -7.0741 -7.0741 -5.5985 -5.5985 -5.5977 -5.5977 -4.2901 -4.2901 -4.2899 -4.2899 -3.3834 -3.3834 -3.3818 -3.3818 -2.6804 -2.6804 -2.6784 -2.6784 -1.8124 -1.8124 -1.8111 -1.8111 -0.3474 -0.3474 -0.3448 -0.3448 -0.1249 -0.1249 -0.1241 -0.1241 0.1630 0.1630 0.1639 0.1639 4.7586 4.7586 4.7610 4.7610 5.6163 5.6163 5.6205 5.6205 k = 0.2333 0.4658-0.0000 ( 8122 PWs) bands (ev): -7.1052 -7.1052 -7.1051 -7.1051 -5.5744 -5.5744 -5.5736 -5.5736 -4.2574 -4.2574 -4.2571 -4.2571 -3.3899 -3.3899 -3.3883 -3.3883 -2.6584 -2.6584 -2.6565 -2.6565 -1.7704 -1.7704 -1.7693 -1.7693 -0.3711 -0.3711 -0.3687 -0.3687 -0.1483 -0.1483 -0.1474 -0.1474 0.1085 0.1085 0.1095 0.1095 4.6925 4.6925 4.6948 4.6948 5.6119 5.6119 5.6157 5.6157 k = 0.2167 0.4658-0.0000 ( 8118 PWs) bands (ev): -7.1342 -7.1342 -7.1341 -7.1341 -5.5536 -5.5536 -5.5529 -5.5529 -4.2230 -4.2230 -4.2226 -4.2226 -3.3925 -3.3925 -3.3909 -3.3909 -2.6391 -2.6391 -2.6373 -2.6373 -1.7297 -1.7297 -1.7286 -1.7286 -0.3979 -0.3979 -0.3958 -0.3958 -0.1693 -0.1693 -0.1684 -0.1684 0.0558 0.0558 0.0570 0.0570 4.6281 4.6281 4.6302 4.6302 5.6083 5.6083 5.6117 5.6117 k = 0.2000 0.4658-0.0000 ( 8106 PWs) bands (ev): -7.1613 -7.1613 -7.1612 -7.1612 -5.5361 -5.5361 -5.5354 -5.5354 -4.1878 -4.1878 -4.1874 -4.1874 -3.3906 -3.3906 -3.3890 -3.3890 -2.6232 -2.6232 -2.6215 -2.6215 -1.6906 -1.6906 -1.6896 -1.6896 -0.4272 -0.4272 -0.4254 -0.4254 -0.1878 -0.1878 -0.1869 -0.1869 0.0052 0.0052 0.0066 0.0066 4.5658 4.5658 4.5678 4.5678 5.6054 5.6054 5.6083 5.6083 k = 0.1833 0.4658-0.0000 ( 8106 PWs) bands (ev): -7.1864 -7.1864 -7.1863 -7.1863 -5.5215 -5.5215 -5.5208 -5.5208 -4.1530 -4.1530 -4.1525 -4.1525 -3.3836 -3.3836 -3.3821 -3.3821 -2.6114 -2.6114 -2.6098 -2.6098 -1.6536 -1.6536 -1.6526 -1.6526 -0.4575 -0.4575 -0.4561 -0.4561 -0.2038 -0.2038 -0.2028 -0.2028 -0.0433 -0.0433 -0.0418 -0.0418 4.5062 4.5062 4.5080 4.5080 5.6032 5.6032 5.6057 5.6057 k = 0.1667 0.4658-0.0000 ( 8118 PWs) bands (ev): -7.2094 -7.2094 -7.2093 -7.2093 -5.5095 -5.5095 -5.5088 -5.5088 -4.1195 -4.1195 -4.1190 -4.1190 -3.3708 -3.3708 -3.3694 -3.3694 -2.6043 -2.6043 -2.6027 -2.6027 -1.6191 -1.6191 -1.6182 -1.6182 -0.4875 -0.4875 -0.4864 -0.4864 -0.2178 -0.2178 -0.2167 -0.2167 -0.0896 -0.0896 -0.0878 -0.0878 4.4497 4.4497 4.4513 4.4513 5.6017 5.6017 5.6039 5.6039 k = 0.1500 0.4658-0.0000 ( 8120 PWs) bands (ev): -7.2303 -7.2303 -7.2303 -7.2303 -5.4998 -5.4998 -5.4992 -5.4992 -4.0884 -4.0884 -4.0879 -4.0879 -3.3520 -3.3520 -3.3506 -3.3506 -2.6025 -2.6025 -2.6010 -2.6010 -1.5874 -1.5874 -1.5865 -1.5865 -0.5153 -0.5153 -0.5145 -0.5145 -0.2304 -0.2304 -0.2292 -0.2292 -0.1334 -0.1334 -0.1314 -0.1314 4.3968 4.3968 4.3983 4.3983 5.6009 5.6009 5.6027 5.6027 k = 0.1333 0.4658-0.0000 ( 8130 PWs) bands (ev): -7.2491 -7.2491 -7.2491 -7.2491 -5.4920 -5.4920 -5.4914 -5.4914 -4.0605 -4.0605 -4.0601 -4.0601 -3.3269 -3.3269 -3.3256 -3.3256 -2.6064 -2.6064 -2.6050 -2.6050 -1.5588 -1.5588 -1.5581 -1.5581 -0.5396 -0.5396 -0.5391 -0.5391 -0.2428 -0.2428 -0.2413 -0.2413 -0.1740 -0.1740 -0.1716 -0.1716 4.3480 4.3480 4.3493 4.3493 5.6007 5.6007 5.6022 5.6022 k = 0.1167 0.4658-0.0000 ( 8134 PWs) bands (ev): -7.2658 -7.2658 -7.2657 -7.2657 -5.4859 -5.4859 -5.4854 -5.4854 -4.0365 -4.0365 -4.0361 -4.0361 -3.2959 -3.2959 -3.2946 -3.2946 -2.6162 -2.6162 -2.6148 -2.6148 -1.5338 -1.5338 -1.5331 -1.5331 -0.5592 -0.5592 -0.5589 -0.5589 -0.2577 -0.2577 -0.2559 -0.2559 -0.2086 -0.2086 -0.2059 -0.2059 4.3037 4.3037 4.3049 4.3049 5.6011 5.6011 5.6023 5.6023 k = 0.1000 0.4658-0.0000 ( 8136 PWs) bands (ev): -7.2802 -7.2802 -7.2802 -7.2802 -5.4811 -5.4811 -5.4807 -5.4807 -4.0165 -4.0165 -4.0161 -4.0161 -3.2597 -3.2597 -3.2584 -3.2584 -2.6318 -2.6318 -2.6305 -2.6305 -1.5123 -1.5123 -1.5117 -1.5117 -0.5734 -0.5734 -0.5732 -0.5732 -0.2800 -0.2800 -0.2787 -0.2787 -0.2317 -0.2317 -0.2294 -0.2294 4.2644 4.2644 4.2654 4.2654 5.6020 5.6020 5.6029 5.6029 k = 0.0833 0.4658-0.0000 ( 8136 PWs) bands (ev): -7.2925 -7.2925 -7.2924 -7.2924 -5.4775 -5.4775 -5.4772 -5.4772 -4.0005 -4.0005 -4.0001 -4.0001 -3.2196 -3.2196 -3.2184 -3.2184 -2.6528 -2.6528 -2.6515 -2.6515 -1.4944 -1.4944 -1.4939 -1.4939 -0.5818 -0.5818 -0.5818 -0.5818 -0.3095 -0.3095 -0.3089 -0.3089 -0.2438 -0.2438 -0.2423 -0.2423 4.2305 4.2305 4.2314 4.2314 5.6033 5.6033 5.6039 5.6039 k = 0.0667 0.4658-0.0000 ( 8132 PWs) bands (ev): -7.3025 -7.3025 -7.3025 -7.3025 -5.4748 -5.4748 -5.4745 -5.4745 -3.9881 -3.9881 -3.9878 -3.9878 -3.1775 -3.1775 -3.1764 -3.1764 -2.6779 -2.6779 -2.6768 -2.6768 -1.4801 -1.4801 -1.4797 -1.4797 -0.5850 -0.5850 -0.5849 -0.5849 -0.3402 -0.3402 -0.3401 -0.3401 -0.2507 -0.2507 -0.2498 -0.2498 4.2022 4.2022 4.2029 4.2029 5.6050 5.6050 5.6053 5.6053 k = 0.0500 0.4658-0.0000 ( 8132 PWs) bands (ev): -7.3103 -7.3103 -7.3103 -7.3103 -5.4729 -5.4729 -5.4727 -5.4727 -3.9790 -3.9790 -3.9788 -3.9788 -3.1361 -3.1361 -3.1352 -3.1352 -2.7053 -2.7053 -2.7043 -2.7043 -1.4692 -1.4692 -1.4689 -1.4689 -0.5838 -0.5838 -0.5837 -0.5837 -0.3686 -0.3686 -0.3685 -0.3685 -0.2552 -0.2552 -0.2546 -0.2546 4.1800 4.1800 4.1805 4.1805 5.6067 5.6067 5.6069 5.6069 k = 0.0333 0.4658-0.0000 ( 8138 PWs) bands (ev): -7.3159 -7.3159 -7.3159 -7.3159 -5.4716 -5.4716 -5.4715 -5.4715 -3.9728 -3.9728 -3.9726 -3.9726 -3.0992 -3.0992 -3.0985 -3.0985 -2.7316 -2.7316 -2.7308 -2.7308 -1.4615 -1.4615 -1.4613 -1.4613 -0.5799 -0.5799 -0.5797 -0.5797 -0.3922 -0.3922 -0.3920 -0.3920 -0.2582 -0.2582 -0.2578 -0.2578 4.1639 4.1639 4.1643 4.1643 5.6084 5.6084 5.6085 5.6085 k = 0.0167 0.4658-0.0000 ( 8148 PWs) bands (ev): -7.3193 -7.3193 -7.3193 -7.3193 -5.4708 -5.4708 -5.4708 -5.4708 -3.9692 -3.9692 -3.9691 -3.9691 -3.0725 -3.0725 -3.0721 -3.0721 -2.7517 -2.7517 -2.7512 -2.7512 -1.4570 -1.4570 -1.4569 -1.4569 -0.5756 -0.5756 -0.5755 -0.5755 -0.4082 -0.4082 -0.4081 -0.4081 -0.2598 -0.2598 -0.2597 -0.2597 4.1543 4.1543 4.1545 4.1545 5.6097 5.6097 5.6097 5.6097 k = 0.0000 0.4658-0.0000 ( 8140 PWs) bands (ev): -7.3204 -7.3204 -7.3204 -7.3204 -5.4706 -5.4706 -5.4706 -5.4706 -3.9680 -3.9680 -3.9680 -3.9680 -3.0623 -3.0623 -3.0623 -3.0623 -2.7593 -2.7593 -2.7593 -2.7593 -1.4555 -1.4555 -1.4555 -1.4555 -0.5736 -0.5736 -0.5736 -0.5736 -0.4139 -0.4139 -0.4139 -0.4139 -0.2603 -0.2603 -0.2603 -0.2603 4.1511 4.1511 4.1511 4.1511 5.6102 5.6102 5.6102 5.6102 k = 0.0000 0.4658-0.0000 ( 8140 PWs) bands (ev): -7.3204 -7.3204 -7.3204 -7.3204 -5.4706 -5.4706 -5.4706 -5.4706 -3.9680 -3.9680 -3.9680 -3.9680 -3.0623 -3.0623 -3.0623 -3.0623 -2.7593 -2.7593 -2.7593 -2.7593 -1.4555 -1.4555 -1.4555 -1.4555 -0.5736 -0.5736 -0.5736 -0.5736 -0.4139 -0.4139 -0.4139 -0.4139 -0.2603 -0.2603 -0.2603 -0.2603 4.1511 4.1511 4.1511 4.1511 5.6102 5.6102 5.6102 5.6102 k = 0.0000 0.4492-0.0000 ( 8138 PWs) bands (ev): -7.3697 -7.3697 -7.2715 -7.2715 -5.5182 -5.5182 -5.4183 -5.4183 -4.0024 -4.0024 -3.9356 -3.9356 -3.0779 -3.0779 -3.0467 -3.0467 -2.7926 -2.7926 -2.7211 -2.7211 -1.4825 -1.4825 -1.4285 -1.4285 -0.5799 -0.5799 -0.5790 -0.5790 -0.4335 -0.4335 -0.3943 -0.3943 -0.3128 -0.3128 -0.2065 -0.2065 4.1204 4.1204 4.1857 4.1857 5.5650 5.5650 5.6414 5.6414 k = 0.0000 0.4326-0.0000 ( 8150 PWs) bands (ev): -7.4190 -7.4190 -7.2235 -7.2235 -5.5608 -5.5608 -5.3618 -5.3618 -4.0383 -4.0383 -3.9059 -3.9059 -3.0935 -3.0935 -3.0312 -3.0312 -2.8204 -2.8204 -2.6788 -2.6788 -1.5094 -1.5094 -1.4018 -1.4018 -0.6035 -0.6035 -0.5926 -0.5926 -0.4531 -0.4531 -0.3753 -0.3753 -0.3572 -0.3572 -0.1553 -0.1553 4.0940 4.0940 4.2236 4.2236 5.5304 5.5304 5.6058 5.6058 k = 0.0000 0.4159-0.0000 ( 8144 PWs) bands (ev): -7.4678 -7.4678 -7.1768 -7.1768 -5.5977 -5.5977 -5.3014 -5.3014 -4.0751 -4.0751 -3.8797 -3.8797 -3.1091 -3.1091 -3.0159 -3.0159 -2.8420 -2.8420 -2.6331 -2.6331 -1.5356 -1.5356 -1.3758 -1.3758 -0.6497 -0.6497 -0.6127 -0.6127 -0.4724 -0.4724 -0.3882 -0.3882 -0.3564 -0.3564 -0.1088 -0.1088 4.0724 4.0724 4.2644 4.2644 5.5062 5.5062 5.5518 5.5518 k = 0.0000 0.3993-0.0000 ( 8144 PWs) bands (ev): -7.5161 -7.5161 -7.1321 -7.1321 -5.6285 -5.6285 -5.2374 -5.2374 -4.1124 -4.1124 -3.8576 -3.8576 -3.1245 -3.1245 -3.0007 -3.0007 -2.8567 -2.8567 -2.5845 -2.5845 -1.5610 -1.5610 -1.3507 -1.3507 -0.7173 -0.7173 -0.6386 -0.6386 -0.4911 -0.4911 -0.4054 -0.4054 -0.3386 -0.3386 -0.0679 -0.0679 4.0559 4.0559 4.3077 4.3077 5.4836 5.4836 5.4878 5.4878 k = 0.0000 0.3827-0.0000 ( 8138 PWs) bands (ev): -7.5634 -7.5634 -7.0900 -7.0900 -5.6526 -5.6526 -5.1700 -5.1700 -4.1497 -4.1497 -3.8402 -3.8402 -3.1397 -3.1397 -2.9858 -2.9858 -2.8639 -2.8639 -2.5338 -2.5338 -1.5850 -1.5850 -1.3268 -1.3268 -0.8006 -0.8006 -0.6703 -0.6703 -0.5093 -0.5093 -0.4141 -0.4141 -0.3219 -0.3219 -0.0328 -0.0328 4.0448 4.0448 4.3530 4.3530 5.4048 5.4048 5.4084 5.4084 k = 0.0000 0.3660-0.0000 ( 8134 PWs) bands (ev): -7.6095 -7.6095 -7.0512 -7.0512 -5.6692 -5.6692 -5.0996 -5.0996 -4.1867 -4.1867 -3.8278 -3.8278 -3.1546 -3.1546 -2.9711 -2.9711 -2.8634 -2.8634 -2.4815 -2.4815 -1.6073 -1.6073 -1.3043 -1.3043 -0.8947 -0.8947 -0.7078 -0.7078 -0.5266 -0.5266 -0.4182 -0.4182 -0.3066 -0.3066 -0.0035 -0.0035 4.0390 4.0390 4.4002 4.4002 5.3188 5.3188 5.3225 5.3225 k = 0.0000 0.3494-0.0000 ( 8134 PWs) bands (ev): -7.6544 -7.6544 -7.0163 -7.0163 -5.6780 -5.6780 -5.0264 -5.0264 -4.2233 -4.2233 -3.8205 -3.8205 -3.1692 -3.1692 -2.9567 -2.9567 -2.8550 -2.8550 -2.4285 -2.4285 -1.6272 -1.6272 -1.2834 -1.2834 -0.9963 -0.9963 -0.7511 -0.7511 -0.5431 -0.5431 -0.4202 -0.4202 -0.2929 -0.2929 0.0207 0.0207 4.0387 4.0387 4.4490 4.4490 5.2286 5.2286 5.2326 5.2326 k = 0.0000 0.3327-0.0000 ( 8142 PWs) bands (ev): -7.6979 -7.6979 -6.9858 -6.9858 -5.6783 -5.6783 -4.9505 -4.9505 -4.2590 -4.2590 -3.8183 -3.8183 -3.1834 -3.1834 -2.9426 -2.9426 -2.8391 -2.8391 -2.3756 -2.3756 -1.6440 -1.6440 -1.2643 -1.2643 -1.1035 -1.1035 -0.8005 -0.8005 -0.5586 -0.5586 -0.4212 -0.4212 -0.2811 -0.2811 0.0402 0.0402 4.0435 4.0435 4.4993 4.4993 5.1362 5.1362 5.1411 5.1411 k = 0.0000 0.3161-0.0000 ( 8148 PWs) bands (ev): -7.7397 -7.7397 -6.9603 -6.9603 -5.6699 -5.6699 -4.8721 -4.8721 -4.2938 -4.2938 -3.8206 -3.8206 -3.1971 -3.1971 -2.9289 -2.9289 -2.8163 -2.8163 -2.3238 -2.3238 -1.6569 -1.6569 -1.2474 -1.2474 -1.2149 -1.2149 -0.8560 -0.8560 -0.5732 -0.5732 -0.4218 -0.4218 -0.2715 -0.2715 0.0557 0.0557 4.0533 4.0533 4.5509 4.5509 5.0428 5.0428 5.0503 5.0503 k = 0.0000 0.2995-0.0000 ( 8144 PWs) bands (ev): -7.7799 -7.7799 -6.9398 -6.9398 -5.6527 -5.6527 -4.7915 -4.7915 -4.3274 -4.3274 -3.8268 -3.8268 -3.2103 -3.2103 -2.9155 -2.9155 -2.7872 -2.7872 -2.2745 -2.2745 -1.6645 -1.6645 -1.3297 -1.3297 -1.2322 -1.2322 -0.9175 -0.9175 -0.5867 -0.5867 -0.4224 -0.4224 -0.2643 -0.2643 0.0679 0.0679 4.0676 4.0676 4.6037 4.6037 4.9494 4.9494 4.9617 4.9617 k = 0.0000 0.2828-0.0000 ( 8152 PWs) bands (ev): -7.8183 -7.8183 -6.9243 -6.9243 -5.6268 -5.6268 -4.7088 -4.7088 -4.3597 -4.3597 -3.8363 -3.8363 -3.2228 -3.2228 -2.9024 -2.9024 -2.7528 -2.7528 -2.2292 -2.2292 -1.6655 -1.6655 -1.4466 -1.4466 -1.2194 -1.2194 -0.9849 -0.9849 -0.5994 -0.5994 -0.4230 -0.4230 -0.2599 -0.2599 0.0775 0.0775 4.0863 4.0863 4.6576 4.6576 4.8572 4.8572 4.8762 4.8762 k = 0.0000 0.2662-0.0000 ( 8140 PWs) bands (ev): -7.8548 -7.8548 -6.9137 -6.9137 -5.5928 -5.5928 -4.6243 -4.6243 -4.3907 -4.3907 -3.8481 -3.8481 -3.2346 -3.2346 -2.8896 -2.8896 -2.7141 -2.7141 -2.1895 -2.1895 -1.6583 -1.6583 -1.5652 -1.5652 -1.2087 -1.2087 -1.0579 -1.0579 -0.6113 -0.6113 -0.4237 -0.4237 -0.2585 -0.2585 0.0850 0.0850 4.1087 4.1087 4.7125 4.7125 4.7671 4.7671 4.7945 4.7945 k = 0.0000 0.2496-0.0000 ( 8128 PWs) bands (ev): -7.8894 -7.8894 -6.9073 -6.9073 -5.5513 -5.5513 -4.5381 -4.5381 -4.4201 -4.4201 -3.8618 -3.8618 -3.2456 -3.2456 -2.8770 -2.8770 -2.6719 -2.6719 -2.1571 -2.1571 -1.6848 -1.6848 -1.6414 -1.6414 -1.2000 -1.2000 -1.1361 -1.1361 -0.6226 -0.6226 -0.4246 -0.4246 -0.2604 -0.2604 0.0910 0.0910 4.1347 4.1347 4.6799 4.6799 4.7173 4.7173 4.7685 4.7685 k = 0.0000 0.2329-0.0000 ( 8106 PWs) bands (ev): -7.9219 -7.9219 -6.9046 -6.9046 -5.5031 -5.5031 -4.4506 -4.4506 -4.4480 -4.4480 -3.8765 -3.8765 -3.2557 -3.2557 -2.8647 -2.8647 -2.6271 -2.6271 -2.1328 -2.1328 -1.8048 -1.8048 -1.6144 -1.6144 -1.2191 -1.2191 -1.1933 -1.1933 -0.6334 -0.6334 -0.4255 -0.4255 -0.2657 -0.2657 0.0958 0.0958 4.1637 4.1637 4.5963 4.5963 4.6451 4.6451 4.8249 4.8249 k = 0.0000 0.2163-0.0000 ( 8094 PWs) bands (ev): -7.9524 -7.9524 -6.9050 -6.9050 -5.4492 -5.4492 -4.4742 -4.4742 -4.3620 -4.3620 -3.8919 -3.8919 -3.2647 -3.2647 -2.8524 -2.8524 -2.5805 -2.5805 -2.1164 -2.1164 -1.9245 -1.9245 -1.5772 -1.5772 -1.3063 -1.3063 -1.1883 -1.1883 -0.6440 -0.6440 -0.4265 -0.4265 -0.2748 -0.2748 0.0997 0.0997 4.1955 4.1955 4.5169 4.5169 4.5781 4.5781 4.8818 4.8818 k = 0.0000 0.1996-0.0000 ( 8095 PWs) bands (ev): -7.9808 -7.9808 -6.9078 -6.9078 -5.3906 -5.3906 -4.4987 -4.4987 -4.2726 -4.2726 -3.9074 -3.9074 -3.2725 -3.2725 -2.8402 -2.8402 -2.5331 -2.5331 -2.1069 -2.1069 -2.0433 -2.0433 -1.5313 -1.5313 -1.3972 -1.3972 -1.1849 -1.1849 -0.6546 -0.6546 -0.4277 -0.4277 -0.2878 -0.2878 0.1030 0.1030 4.2296 4.2296 4.4421 4.4421 4.5167 4.5167 4.9388 4.9388 k = 0.0000 0.1830-0.0000 ( 8089 PWs) bands (ev): -8.0071 -8.0071 -6.9123 -6.9123 -5.3284 -5.3284 -4.5214 -4.5214 -4.1829 -4.1829 -3.9226 -3.9226 -3.2790 -3.2790 -2.8277 -2.8277 -2.4854 -2.4854 -2.1608 -2.1608 -2.1027 -2.1027 -1.4912 -1.4912 -1.4782 -1.4782 -1.1828 -1.1828 -0.6653 -0.6653 -0.4288 -0.4288 -0.3049 -0.3049 0.1058 0.1058 4.2657 4.2657 4.3723 4.3723 4.4610 4.4610 4.9956 4.9956 k = 0.0000 0.1664-0.0000 ( 8101 PWs) bands (ev): -8.0311 -8.0311 -6.9181 -6.9181 -5.2638 -5.2638 -4.5422 -4.5422 -4.0935 -4.0935 -3.9373 -3.9373 -3.2840 -3.2840 -2.8147 -2.8147 -2.4383 -2.4383 -2.2761 -2.2761 -2.1024 -2.1024 -1.5874 -1.5874 -1.4198 -1.4198 -1.1818 -1.1818 -0.6761 -0.6761 -0.4300 -0.4300 -0.3262 -0.3262 0.1082 0.1082 4.3033 4.3033 4.3078 4.3078 4.4111 4.4111 5.0516 5.0516 k = 0.0000 0.1497-0.0000 ( 8105 PWs) bands (ev): -8.0530 -8.0530 -6.9245 -6.9245 -5.1978 -5.1978 -4.5612 -4.5612 -4.0048 -4.0048 -3.9512 -3.9512 -3.2871 -3.2871 -2.8010 -2.8010 -2.3928 -2.3928 -2.3883 -2.3883 -2.1045 -2.1045 -1.6855 -1.6855 -1.3574 -1.3574 -1.1816 -1.1816 -0.6871 -0.6871 -0.4312 -0.4312 -0.3517 -0.3517 0.1104 0.1104 4.2489 4.2489 4.3419 4.3419 4.3669 4.3669 5.1065 5.1065 k = 0.0000 0.1331-0.0000 ( 8103 PWs) bands (ev): -8.0726 -8.0726 -6.9312 -6.9312 -5.1318 -5.1318 -4.5783 -4.5783 -3.9641 -3.9641 -3.9179 -3.9179 -3.2882 -3.2882 -2.7860 -2.7860 -2.4977 -2.4977 -2.3486 -2.3486 -2.1082 -2.1082 -1.7845 -1.7845 -1.2924 -1.2924 -1.1820 -1.1820 -0.6982 -0.6982 -0.4323 -0.4323 -0.3814 -0.3814 0.1123 0.1123 4.1958 4.1958 4.3283 4.3283 4.3811 4.3811 5.1594 5.1594 k = 0.0000 0.1165-0.0000 ( 8089 PWs) bands (ev): -8.0900 -8.0900 -6.9379 -6.9379 -5.0672 -5.0672 -4.5934 -4.5934 -3.9757 -3.9757 -3.8337 -3.8337 -3.2866 -3.2866 -2.7691 -2.7691 -2.6025 -2.6025 -2.3075 -2.3075 -2.1126 -2.1126 -1.8837 -1.8837 -1.2257 -1.2257 -1.1829 -1.1829 -0.7093 -0.7093 -0.4335 -0.4335 -0.4153 -0.4153 0.1140 0.1140 4.1488 4.1488 4.2953 4.2953 4.4200 4.4200 5.2097 5.2097 k = 0.0000 0.0998-0.0000 ( 8075 PWs) bands (ev): -8.1051 -8.1051 -6.9442 -6.9442 -5.0054 -5.0054 -4.6066 -4.6066 -3.9861 -3.9861 -3.7537 -3.7537 -3.2821 -3.2821 -2.7494 -2.7494 -2.7020 -2.7020 -2.2698 -2.2698 -2.1173 -2.1173 -1.9824 -1.9824 -1.1840 -1.1840 -1.1581 -1.1581 -0.7200 -0.7200 -0.4537 -0.4537 -0.4341 -0.4341 0.1155 0.1155 4.1078 4.1078 4.2675 4.2675 4.4577 4.4577 5.2564 5.2564 k = 0.0000 0.0832-0.0000 ( 8057 PWs) bands (ev): -8.1179 -8.1179 -6.9498 -6.9498 -4.9482 -4.9482 -4.6177 -4.6177 -3.9950 -3.9950 -3.6796 -3.6796 -3.2738 -3.2738 -2.7955 -2.7955 -2.7258 -2.7258 -2.2363 -2.2363 -2.1217 -2.1217 -2.0794 -2.0794 -1.1851 -1.1851 -1.0904 -1.0904 -0.7301 -0.7301 -0.4957 -0.4957 -0.4350 -0.4350 0.1168 0.1168 4.0730 4.0730 4.2447 4.2447 4.4934 4.4934 5.2986 5.2986 k = 0.0000 0.0665-0.0000 ( 8053 PWs) bands (ev): -8.1284 -8.1284 -6.9547 -6.9547 -4.8975 -4.8975 -4.6269 -4.6269 -4.0024 -4.0024 -3.6138 -3.6138 -3.2611 -3.2611 -2.8818 -2.8818 -2.6971 -2.6971 -2.2080 -2.2080 -2.1737 -2.1737 -2.1256 -2.1256 -1.1863 -1.1863 -1.0231 -1.0231 -0.7392 -0.7392 -0.5415 -0.5415 -0.4357 -0.4357 0.1179 0.1179 4.0445 4.0445 4.2266 4.2266 4.5255 4.5255 5.3352 5.3352 k = 0.0000 0.0499-0.0000 ( 8047 PWs) bands (ev): -8.1365 -8.1365 -6.9586 -6.9586 -4.8552 -4.8552 -4.6341 -4.6341 -4.0082 -4.0082 -3.5586 -3.5586 -3.2430 -3.2430 -2.9599 -2.9599 -2.6617 -2.6617 -2.2649 -2.2649 -2.1845 -2.1845 -2.1288 -2.1288 -1.1872 -1.1872 -0.9569 -0.9569 -0.7467 -0.7467 -0.5908 -0.5908 -0.4363 -0.4363 0.1187 0.1187 4.0224 4.0224 4.2129 4.2129 4.5529 4.5529 5.3651 5.3651 k = 0.0000 0.0333-0.0000 ( 8051 PWs) bands (ev): -8.1424 -8.1424 -6.9615 -6.9615 -4.8232 -4.8232 -4.6392 -4.6392 -4.0124 -4.0124 -3.5167 -3.5167 -3.2187 -3.2187 -3.0288 -3.0288 -2.6184 -2.6184 -2.3502 -2.3502 -2.1677 -2.1677 -2.1312 -2.1312 -1.1880 -1.1880 -0.8927 -0.8927 -0.7525 -0.7525 -0.6427 -0.6427 -0.4367 -0.4367 0.1194 0.1194 4.0065 4.0065 4.2034 4.2034 4.5739 4.5739 5.3873 5.3873 k = 0.0000 0.0166-0.0000 ( 8047 PWs) bands (ev): -8.1459 -8.1459 -6.9633 -6.9633 -4.8032 -4.8032 -4.6423 -4.6423 -4.0150 -4.0150 -3.4905 -3.4905 -3.1880 -3.1880 -3.0869 -3.0869 -2.5667 -2.5667 -2.4282 -2.4282 -2.1574 -2.1574 -2.1327 -2.1327 -1.1884 -1.1884 -0.8327 -0.8327 -0.7561 -0.7561 -0.6954 -0.6954 -0.4370 -0.4370 0.1197 0.1197 3.9970 3.9970 4.1977 4.1977 4.5871 4.5871 5.4010 5.4010 k = 0.0000 0.0000 0.0000 ( 8045 PWs) bands (ev): -8.1470 -8.1470 -6.9639 -6.9639 -4.7965 -4.7965 -4.6433 -4.6433 -4.0158 -4.0158 -3.4815 -3.4815 -3.1629 -3.1629 -3.1214 -3.1214 -2.5201 -2.5201 -2.4838 -2.4838 -2.1539 -2.1539 -2.1331 -2.1331 -1.1886 -1.1886 -0.7952 -0.7952 -0.7573 -0.7573 -0.7304 -0.7304 -0.4371 -0.4371 0.1199 0.1199 3.9938 3.9938 4.1958 4.1958 4.5917 4.5917 5.4056 5.4056 k = 0.0000 0.0000 0.0000 ( 8045 PWs) bands (ev): -8.1470 -8.1470 -6.9639 -6.9639 -4.7965 -4.7965 -4.6433 -4.6433 -4.0158 -4.0158 -3.4815 -3.4815 -3.1629 -3.1629 -3.1214 -3.1214 -2.5201 -2.5201 -2.4838 -2.4838 -2.1539 -2.1539 -2.1331 -2.1331 -1.1886 -1.1886 -0.7952 -0.7952 -0.7573 -0.7573 -0.7304 -0.7304 -0.4371 -0.4371 0.1199 0.1199 3.9938 3.9938 4.1958 4.1958 4.5917 4.5917 5.4056 5.4056 k = 0.0000 0.0000 0.0166 ( 8046 PWs) bands (ev): -8.1460 -8.1460 -6.9664 -6.9664 -4.8003 -4.8003 -4.6349 -4.6349 -4.0167 -4.0167 -3.4822 -3.4822 -3.1622 -3.1622 -3.1217 -3.1217 -2.5298 -2.5298 -2.4849 -2.4849 -2.1422 -2.1422 -2.1334 -2.1334 -1.1903 -1.1903 -0.7951 -0.7951 -0.7570 -0.7570 -0.7303 -0.7303 -0.4363 -0.4363 0.1172 0.1172 3.9921 3.9921 4.1932 4.1932 4.5969 4.5969 5.4075 5.4075 k = 0.0000 0.0000 0.0333 ( 8056 PWs) bands (ev): -8.1430 -8.1430 -6.9741 -6.9741 -4.8095 -4.8095 -4.6122 -4.6122 -4.0194 -4.0194 -3.4843 -3.4843 -3.1602 -3.1602 -3.1226 -3.1226 -2.5556 -2.5556 -2.4884 -2.4884 -2.1349 -2.1349 -2.1095 -2.1095 -1.1953 -1.1953 -0.7950 -0.7950 -0.7560 -0.7560 -0.7299 -0.7299 -0.4339 -0.4339 0.1094 0.1094 3.9872 3.9872 4.1855 4.1855 4.6122 4.6122 5.4128 5.4128 k = 0.0000 0.0000 0.0499 ( 8058 PWs) bands (ev): -8.1379 -8.1379 -6.9866 -6.9866 -4.8202 -4.8202 -4.5791 -4.5791 -4.0241 -4.0241 -3.4876 -3.4876 -3.1568 -3.1568 -3.1241 -3.1241 -2.5914 -2.5914 -2.4940 -2.4940 -2.1367 -2.1367 -2.0630 -2.0630 -1.2037 -1.2037 -0.7947 -0.7947 -0.7544 -0.7544 -0.7292 -0.7292 -0.4302 -0.4302 0.0967 0.0967 3.9792 3.9792 4.1739 4.1739 4.6362 4.6362 5.4213 5.4213 k = 0.0000 0.0000 0.0665 ( 8086 PWs) bands (ev): -8.1308 -8.1308 -7.0039 -7.0039 -4.8299 -4.8299 -4.5386 -4.5386 -4.0308 -4.0308 -3.4917 -3.4917 -3.1520 -3.1520 -3.1264 -3.1264 -2.6323 -2.6323 -2.5019 -2.5019 -2.1390 -2.1390 -2.0073 -2.0073 -1.2154 -1.2154 -0.7944 -0.7944 -0.7522 -0.7522 -0.7284 -0.7284 -0.4253 -0.4253 0.0793 0.0793 3.9685 3.9685 4.1594 4.1594 4.6674 4.6674 5.4323 5.4323 k = 0.0000 0.0000 0.0831 ( 8084 PWs) bands (ev): -8.1216 -8.1216 -7.0255 -7.0255 -4.8371 -4.8371 -4.4924 -4.4924 -4.0398 -4.0398 -3.4963 -3.4963 -3.1459 -3.1459 -3.1294 -3.1294 -2.6752 -2.6752 -2.5119 -2.5119 -2.1415 -2.1415 -1.9459 -1.9459 -1.2305 -1.2305 -0.7939 -0.7939 -0.7495 -0.7495 -0.7272 -0.7272 -0.4194 -0.4194 0.0578 0.0578 3.9557 3.9557 4.1430 4.1430 4.7042 4.7042 5.4450 5.4450 k = 0.0000 0.0000 0.0998 ( 8088 PWs) bands (ev): -8.1105 -8.1105 -7.0510 -7.0510 -4.8413 -4.8413 -4.4417 -4.4417 -4.0514 -4.0514 -3.5010 -3.5010 -3.1385 -3.1385 -3.1332 -3.1332 -2.7186 -2.7186 -2.5239 -2.5239 -2.1438 -2.1438 -1.8807 -1.8807 -1.2489 -1.2489 -0.7933 -0.7933 -0.7464 -0.7464 -0.7258 -0.7258 -0.4130 -0.4130 0.0326 0.0326 3.9411 3.9411 4.1255 4.1255 4.7454 4.7454 5.4582 5.4582 k = 0.0000 0.0000 0.1164 ( 8100 PWs) bands (ev): -8.0973 -8.0973 -7.0802 -7.0802 -4.8422 -4.8422 -4.3871 -4.3871 -4.0657 -4.0657 -3.5053 -3.5053 -3.1380 -3.1380 -3.1297 -3.1297 -2.7615 -2.7615 -2.5377 -2.5377 -2.1456 -2.1456 -1.8130 -1.8130 -1.2707 -1.2707 -0.7926 -0.7926 -0.7429 -0.7429 -0.7243 -0.7243 -0.4063 -0.4063 0.0044 0.0044 3.9255 3.9255 4.1074 4.1074 4.7897 4.7897 5.4711 5.4711 k = 0.0000 0.0000 0.1330 ( 8108 PWs) bands (ev): -8.0822 -8.0822 -7.1125 -7.1125 -4.8398 -4.8398 -4.3294 -4.3294 -4.0829 -4.0829 -3.5086 -3.5086 -3.1437 -3.1437 -3.1196 -3.1196 -2.8038 -2.8038 -2.5533 -2.5533 -2.1464 -2.1464 -1.7438 -1.7438 -1.2959 -1.2959 -0.7919 -0.7919 -0.7391 -0.7391 -0.7226 -0.7226 -0.3997 -0.3997 -0.0262 -0.0262 3.9093 3.9093 4.0887 4.0887 4.8361 4.8361 5.4826 5.4826 k = 0.0000 0.0000 0.1496 ( 8102 PWs) bands (ev): -8.0651 -8.0651 -7.1474 -7.1474 -4.8342 -4.8342 -4.2691 -4.2691 -4.1032 -4.1032 -3.5106 -3.5106 -3.1505 -3.1505 -3.1083 -3.1083 -2.8451 -2.8451 -2.5704 -2.5704 -2.1458 -2.1458 -1.6738 -1.6738 -1.3242 -1.3242 -0.7911 -0.7911 -0.7352 -0.7352 -0.7207 -0.7207 -0.3937 -0.3937 -0.0584 -0.0584 3.8931 3.8931 4.0697 4.0697 4.8837 4.8837 5.4916 5.4916 k = 0.0000 0.0000 0.1663 ( 8100 PWs) bands (ev): -8.0461 -8.0461 -7.1846 -7.1846 -4.8255 -4.8255 -4.2067 -4.2067 -4.1263 -4.1263 -3.5110 -3.5110 -3.1585 -3.1585 -3.0958 -3.0958 -2.8857 -2.8857 -2.5890 -2.5890 -2.1435 -2.1435 -1.6037 -1.6037 -1.3555 -1.3555 -0.7904 -0.7904 -0.7311 -0.7311 -0.7187 -0.7187 -0.3885 -0.3885 -0.0917 -0.0917 3.8774 3.8774 4.0505 4.0505 4.9317 4.9317 5.4975 5.4975 k = 0.0000 0.0000 0.1829 ( 8110 PWs) bands (ev): -8.0252 -8.0252 -7.2236 -7.2236 -4.8138 -4.8138 -4.1525 -4.1525 -4.1425 -4.1425 -3.5095 -3.5095 -3.1676 -3.1676 -3.0820 -3.0820 -2.9256 -2.9256 -2.6089 -2.6089 -2.1390 -2.1390 -1.5346 -1.5346 -1.3893 -1.3893 -0.7900 -0.7900 -0.7271 -0.7271 -0.7167 -0.7167 -0.3844 -0.3844 -0.1252 -0.1252 3.8627 3.8627 4.0311 4.0311 4.9794 4.9794 5.4998 5.4998 k = 0.0000 0.0000 0.1995 ( 8116 PWs) bands (ev): -8.0024 -8.0024 -7.2641 -7.2641 -4.7992 -4.7992 -4.1810 -4.1810 -4.0777 -4.0777 -3.5062 -3.5062 -3.1780 -3.1780 -3.0671 -3.0671 -2.9651 -2.9651 -2.6298 -2.6298 -2.1318 -2.1318 -1.4717 -1.4717 -1.4203 -1.4203 -0.7900 -0.7900 -0.7232 -0.7232 -0.7146 -0.7146 -0.3816 -0.3816 -0.1585 -0.1585 3.8493 3.8493 4.0115 4.0115 5.0260 5.0260 5.4982 5.4982 k = 0.0000 0.0000 0.2161 ( 8116 PWs) bands (ev): -7.9778 -7.9778 -7.3057 -7.3057 -4.7820 -4.7820 -4.2119 -4.2119 -4.0122 -4.0122 -3.5011 -3.5011 -3.1894 -3.1894 -3.0511 -3.0511 -3.0044 -3.0044 -2.6517 -2.6517 -2.1218 -2.1218 -1.4751 -1.4751 -1.3888 -1.3888 -0.7907 -0.7907 -0.7194 -0.7194 -0.7125 -0.7125 -0.3802 -0.3802 -0.1908 -0.1908 3.8378 3.8378 3.9919 3.9919 5.0710 5.0710 5.4929 5.4929 k = 0.0000 0.0000 0.2328 ( 8112 PWs) bands (ev): -7.9514 -7.9514 -7.3480 -7.3480 -4.7622 -4.7622 -4.2447 -4.2447 -3.9466 -3.9466 -3.4943 -3.4943 -3.2020 -3.2020 -3.0438 -3.0438 -3.0339 -3.0339 -2.6744 -2.6744 -2.1086 -2.1086 -1.5150 -1.5150 -1.3248 -1.3248 -0.7924 -0.7924 -0.7159 -0.7159 -0.7105 -0.7105 -0.3802 -0.3802 -0.2218 -0.2218 3.8282 3.8282 3.9723 3.9723 5.1138 5.1138 5.4843 5.4843 k = 0.0000 0.0000 0.2494 ( 8122 PWs) bands (ev): -7.9233 -7.9233 -7.3908 -7.3908 -4.7401 -4.7401 -4.2791 -4.2791 -3.8815 -3.8815 -3.4862 -3.4862 -3.2155 -3.2155 -3.0831 -3.0831 -3.0159 -3.0159 -2.6977 -2.6977 -2.0919 -2.0919 -1.5588 -1.5588 -1.2610 -1.2610 -0.7957 -0.7957 -0.7127 -0.7127 -0.7086 -0.7086 -0.3813 -0.3813 -0.2510 -0.2510 3.8209 3.8209 3.9529 3.9529 5.1540 5.1540 5.4729 5.4729 k = 0.0000 0.0000 0.2660 ( 8108 PWs) bands (ev): -7.8935 -7.8935 -7.4337 -7.4337 -4.7158 -4.7158 -4.3146 -4.3146 -3.8173 -3.8173 -3.4771 -3.4771 -3.2297 -3.2297 -3.1226 -3.1226 -2.9968 -2.9968 -2.7214 -2.7214 -2.0717 -2.0717 -1.6043 -1.6043 -1.1993 -1.1993 -0.8009 -0.8009 -0.7098 -0.7098 -0.7068 -0.7068 -0.3834 -0.3834 -0.2780 -0.2780 3.8161 3.8161 3.9338 3.9338 5.1913 5.1913 5.4594 5.4594 k = 0.0000 0.0000 0.2826 ( 8114 PWs) bands (ev): -7.8620 -7.8620 -7.4766 -7.4766 -4.6894 -4.6894 -4.3509 -4.3509 -3.7548 -3.7548 -3.4679 -3.4679 -3.2443 -3.2443 -3.1620 -3.1620 -2.9769 -2.9769 -2.7455 -2.7455 -2.0479 -2.0479 -1.6509 -1.6509 -1.1406 -1.1406 -0.8088 -0.8088 -0.7073 -0.7073 -0.7052 -0.7052 -0.3858 -0.3858 -0.3025 -0.3025 3.8138 3.8138 3.9153 3.9153 5.2254 5.2254 5.4441 5.4441 k = 0.0000 0.0000 0.2993 ( 8114 PWs) bands (ev): -7.8290 -7.8290 -7.5192 -7.5192 -4.6610 -4.6610 -4.3875 -4.3875 -3.6943 -3.6943 -3.4597 -3.4597 -3.2589 -3.2589 -3.2006 -3.2006 -2.9561 -2.9561 -2.7697 -2.7697 -2.0205 -2.0205 -1.6978 -1.6978 -1.0855 -1.0855 -0.8200 -0.8200 -0.7053 -0.7053 -0.7038 -0.7038 -0.3879 -0.3879 -0.3242 -0.3242 3.8141 3.8141 3.8977 3.8977 5.2563 5.2563 5.4277 5.4277 k = 0.0000 0.0000 0.3159 ( 8122 PWs) bands (ev): -7.7945 -7.7945 -7.5613 -7.5613 -4.6310 -4.6310 -4.4243 -4.4243 -3.6367 -3.6367 -3.4545 -3.4545 -3.2728 -3.2728 -3.2368 -3.2368 -2.9345 -2.9345 -2.7941 -2.7941 -1.9896 -1.9896 -1.7446 -1.7446 -1.0346 -1.0346 -0.8352 -0.8352 -0.7037 -0.7037 -0.7027 -0.7027 -0.3890 -0.3890 -0.3429 -0.3429 3.8170 3.8170 3.8811 3.8811 5.2843 5.2843 5.4105 5.4105 k = 0.0000 0.0000 0.3325 ( 8108 PWs) bands (ev): -7.7585 -7.7585 -7.6026 -7.6026 -4.5993 -4.5993 -4.4608 -4.4608 -3.5831 -3.5831 -3.4558 -3.4558 -3.2850 -3.2850 -3.2675 -3.2675 -2.9123 -2.9123 -2.8183 -2.8183 -1.9552 -1.9552 -1.7904 -1.7904 -0.9882 -0.9882 -0.8551 -0.8551 -0.7025 -0.7025 -0.7019 -0.7019 -0.3884 -0.3884 -0.3585 -0.3585 3.8223 3.8223 3.8657 3.8657 5.3096 5.3096 5.3925 5.3925 k = 0.0000 0.0000 0.3491 ( 8108 PWs) bands (ev): -7.7213 -7.7213 -7.6432 -7.6432 -4.5663 -4.5663 -4.4968 -4.4968 -3.5351 -3.5351 -3.4686 -3.4686 -3.2938 -3.2938 -3.2882 -3.2882 -2.8895 -2.8895 -2.8424 -2.8424 -1.9178 -1.9178 -1.8349 -1.8349 -0.9468 -0.9468 -0.8802 -0.8802 -0.7017 -0.7017 -0.7015 -0.7015 -0.3855 -0.3855 -0.3707 -0.3707 3.8301 3.8301 3.8520 3.8520 5.3327 5.3327 5.3737 5.3737 k = 0.0000 0.0000 0.3658 ( 8106 PWs) bands (ev): -7.6828 -7.6828 -7.6828 -7.6828 -4.5320 -4.5320 -4.5320 -4.5320 -3.4956 -3.4956 -3.4956 -3.4956 -3.2963 -3.2963 -3.2963 -3.2963 -2.8661 -2.8661 -2.8661 -2.8661 -1.8775 -1.8775 -1.8775 -1.8775 -0.9107 -0.9107 -0.9107 -0.9107 -0.7014 -0.7014 -0.7014 -0.7014 -0.3797 -0.3797 -0.3797 -0.3797 3.8400 3.8400 3.8400 3.8400 5.3539 5.3539 5.3539 5.3539 k = 0.0000 0.0000 0.3658 ( 8106 PWs) bands (ev): -7.6828 -7.6828 -7.6828 -7.6828 -4.5320 -4.5320 -4.5320 -4.5320 -3.4956 -3.4956 -3.4956 -3.4956 -3.2963 -3.2963 -3.2963 -3.2963 -2.8661 -2.8661 -2.8661 -2.8661 -1.8775 -1.8775 -1.8775 -1.8775 -0.9107 -0.9107 -0.9107 -0.9107 -0.7014 -0.7014 -0.7014 -0.7014 -0.3797 -0.3797 -0.3797 -0.3797 3.8400 3.8400 3.8400 3.8400 5.3539 5.3539 5.3539 5.3539 k = 0.0167-0.0000 0.3658 ( 8118 PWs) bands (ev): -7.6818 -7.6818 -7.6818 -7.6818 -4.5334 -4.5334 -4.5334 -4.5334 -3.5219 -3.5219 -3.5219 -3.5219 -3.2696 -3.2696 -3.2696 -3.2696 -2.8655 -2.8655 -2.8655 -2.8655 -1.8790 -1.8790 -1.8790 -1.8790 -0.9079 -0.9079 -0.9079 -0.9079 -0.7028 -0.7028 -0.7028 -0.7028 -0.3815 -0.3815 -0.3815 -0.3815 3.8423 3.8423 3.8423 3.8423 5.3530 5.3530 5.3530 5.3530 k = 0.0333-0.0000 0.3658 ( 8128 PWs) bands (ev): -7.6788 -7.6788 -7.6788 -7.6788 -4.5374 -4.5374 -4.5374 -4.5374 -3.5784 -3.5784 -3.5784 -3.5784 -3.2116 -3.2116 -3.2116 -3.2116 -2.8635 -2.8635 -2.8635 -2.8635 -1.8832 -1.8832 -1.8832 -1.8832 -0.8993 -0.8993 -0.8993 -0.8993 -0.7069 -0.7069 -0.7069 -0.7069 -0.3871 -0.3871 -0.3871 -0.3871 3.8490 3.8490 3.8490 3.8490 5.3507 5.3507 5.3507 5.3507 k = 0.0500-0.0000 0.3658 ( 8116 PWs) bands (ev): -7.6739 -7.6739 -7.6739 -7.6739 -4.5444 -4.5444 -4.5444 -4.5444 -3.6435 -3.6435 -3.6435 -3.6435 -3.1436 -3.1436 -3.1436 -3.1436 -2.8602 -2.8602 -2.8602 -2.8602 -1.8901 -1.8901 -1.8901 -1.8901 -0.8852 -0.8852 -0.8852 -0.8852 -0.7137 -0.7137 -0.7137 -0.7137 -0.3962 -0.3962 -0.3962 -0.3962 3.8601 3.8601 3.8601 3.8601 5.3471 5.3471 5.3471 5.3471 k = 0.0667-0.0000 0.3658 ( 8116 PWs) bands (ev): -7.6670 -7.6670 -7.6670 -7.6670 -4.5550 -4.5550 -4.5550 -4.5550 -3.7095 -3.7095 -3.7095 -3.7095 -3.0727 -3.0727 -3.0727 -3.0727 -2.8557 -2.8557 -2.8557 -2.8557 -1.8996 -1.8996 -1.8996 -1.8996 -0.8659 -0.8659 -0.8659 -0.8659 -0.7232 -0.7232 -0.7232 -0.7232 -0.4087 -0.4087 -0.4087 -0.4087 3.8755 3.8755 3.8755 3.8755 5.3429 5.3429 5.3429 5.3429 k = 0.0833-0.0000 0.3658 ( 8116 PWs) bands (ev): -7.6582 -7.6582 -7.6582 -7.6582 -4.5699 -4.5699 -4.5699 -4.5699 -3.7733 -3.7733 -3.7733 -3.7733 -3.0014 -3.0014 -3.0014 -3.0014 -2.8499 -2.8499 -2.8499 -2.8499 -1.9115 -1.9115 -1.9115 -1.9115 -0.8418 -0.8418 -0.8418 -0.8418 -0.7352 -0.7352 -0.7352 -0.7352 -0.4243 -0.4243 -0.4243 -0.4243 3.8949 3.8949 3.8949 3.8949 5.3387 5.3387 5.3387 5.3387 k = 0.1000-0.0000 0.3658 ( 8108 PWs) bands (ev): -7.6475 -7.6475 -7.6475 -7.6475 -4.5899 -4.5899 -4.5899 -4.5899 -3.8325 -3.8325 -3.8325 -3.8325 -2.9308 -2.9308 -2.9308 -2.9308 -2.8428 -2.8428 -2.8428 -2.8428 -1.9256 -1.9256 -1.9256 -1.9256 -0.8136 -0.8136 -0.8136 -0.8136 -0.7496 -0.7496 -0.7496 -0.7496 -0.4426 -0.4426 -0.4426 -0.4426 3.9180 3.9180 3.9180 3.9180 5.3351 5.3351 5.3351 5.3351 k = 0.1167-0.0000 0.3658 ( 8118 PWs) bands (ev): -7.6349 -7.6349 -7.6349 -7.6349 -4.6159 -4.6159 -4.6159 -4.6159 -3.8858 -3.8858 -3.8858 -3.8858 -2.8617 -2.8617 -2.8617 -2.8617 -2.8346 -2.8346 -2.8346 -2.8346 -1.9417 -1.9417 -1.9417 -1.9417 -0.7822 -0.7822 -0.7822 -0.7822 -0.7662 -0.7662 -0.7662 -0.7662 -0.4628 -0.4628 -0.4628 -0.4628 3.9447 3.9447 3.9447 3.9447 5.3329 5.3329 5.3329 5.3329 k = 0.1333-0.0000 0.3658 ( 8118 PWs) bands (ev): -7.6205 -7.6205 -7.6205 -7.6205 -4.6487 -4.6487 -4.6487 -4.6487 -3.9319 -3.9319 -3.9319 -3.9319 -2.8253 -2.8253 -2.8253 -2.8253 -2.7941 -2.7941 -2.7941 -2.7941 -1.9596 -1.9596 -1.9596 -1.9596 -0.7856 -0.7856 -0.7856 -0.7856 -0.7481 -0.7481 -0.7481 -0.7481 -0.4840 -0.4840 -0.4840 -0.4840 3.9747 3.9747 3.9747 3.9747 5.3324 5.3324 5.3324 5.3324 k = 0.1500-0.0000 0.3658 ( 8126 PWs) bands (ev): -7.6043 -7.6043 -7.6043 -7.6043 -4.6885 -4.6885 -4.6885 -4.6885 -3.9699 -3.9699 -3.9699 -3.9699 -2.8148 -2.8148 -2.8148 -2.8148 -2.7287 -2.7287 -2.7287 -2.7287 -1.9790 -1.9790 -1.9790 -1.9790 -0.8064 -0.8064 -0.8064 -0.8064 -0.7147 -0.7147 -0.7147 -0.7147 -0.5039 -0.5039 -0.5039 -0.5039 4.0078 4.0078 4.0078 4.0078 5.3341 5.3341 5.3341 5.3341 k = 0.1667-0.0000 0.3658 ( 8128 PWs) bands (ev): -7.5864 -7.5864 -7.5864 -7.5864 -4.7353 -4.7353 -4.7353 -4.7353 -3.9999 -3.9999 -3.9999 -3.9999 -2.8033 -2.8033 -2.8033 -2.8033 -2.6653 -2.6653 -2.6653 -2.6653 -1.9998 -1.9998 -1.9998 -1.9998 -0.8291 -0.8291 -0.8291 -0.8291 -0.6866 -0.6866 -0.6866 -0.6866 -0.5179 -0.5179 -0.5179 -0.5179 4.0438 4.0438 4.0438 4.0438 5.3383 5.3383 5.3383 5.3383 k = 0.1833-0.0000 0.3658 ( 8136 PWs) bands (ev): -7.5669 -7.5669 -7.5669 -7.5669 -4.7883 -4.7883 -4.7883 -4.7883 -4.0223 -4.0223 -4.0223 -4.0223 -2.7908 -2.7908 -2.7908 -2.7908 -2.6042 -2.6042 -2.6042 -2.6042 -2.0217 -2.0217 -2.0217 -2.0217 -0.8534 -0.8534 -0.8534 -0.8534 -0.6726 -0.6726 -0.6726 -0.6726 -0.5172 -0.5172 -0.5172 -0.5172 4.0826 4.0826 4.0826 4.0826 5.3450 5.3450 5.3450 5.3450 k = 0.2000-0.0000 0.3658 ( 8136 PWs) bands (ev): -7.5458 -7.5458 -7.5458 -7.5458 -4.8465 -4.8465 -4.8465 -4.8465 -4.0377 -4.0377 -4.0377 -4.0377 -2.7774 -2.7774 -2.7774 -2.7774 -2.5452 -2.5452 -2.5452 -2.5452 -2.0445 -2.0445 -2.0445 -2.0445 -0.8791 -0.8791 -0.8791 -0.8791 -0.6788 -0.6788 -0.6788 -0.6788 -0.4962 -0.4962 -0.4962 -0.4962 4.1243 4.1243 4.1243 4.1243 5.3540 5.3540 5.3540 5.3540 k = 0.2167-0.0000 0.3658 ( 8152 PWs) bands (ev): -7.5232 -7.5232 -7.5232 -7.5232 -4.9087 -4.9087 -4.9087 -4.9087 -4.0473 -4.0473 -4.0473 -4.0473 -2.7633 -2.7633 -2.7633 -2.7633 -2.4885 -2.4885 -2.4885 -2.4885 -2.0680 -2.0680 -2.0680 -2.0680 -0.9060 -0.9060 -0.9060 -0.9060 -0.7001 -0.7001 -0.7001 -0.7001 -0.4601 -0.4601 -0.4601 -0.4601 4.1687 4.1687 4.1687 4.1687 5.3653 5.3653 5.3653 5.3653 k = 0.2333-0.0000 0.3658 ( 8172 PWs) bands (ev): -7.4994 -7.4994 -7.4994 -7.4994 -4.9737 -4.9737 -4.9737 -4.9737 -4.0521 -4.0521 -4.0521 -4.0521 -2.7484 -2.7484 -2.7484 -2.7484 -2.4341 -2.4341 -2.4341 -2.4341 -2.0919 -2.0919 -2.0919 -2.0919 -0.9337 -0.9337 -0.9337 -0.9337 -0.7293 -0.7293 -0.7293 -0.7293 -0.4167 -0.4167 -0.4167 -0.4167 4.2160 4.2160 4.2160 4.2160 5.3783 5.3783 5.3783 5.3783 k = 0.2500-0.0000 0.3658 ( 8176 PWs) bands (ev): -7.4743 -7.4743 -7.4743 -7.4743 -5.0404 -5.0404 -5.0404 -5.0404 -4.0529 -4.0529 -4.0529 -4.0529 -2.7330 -2.7330 -2.7330 -2.7330 -2.3821 -2.3821 -2.3821 -2.3821 -2.1158 -2.1158 -2.1158 -2.1158 -0.9620 -0.9620 -0.9620 -0.9620 -0.7624 -0.7624 -0.7624 -0.7624 -0.3701 -0.3701 -0.3701 -0.3701 4.2663 4.2663 4.2663 4.2663 5.3926 5.3926 5.3926 5.3926 k = 0.2667-0.0000 0.3658 ( 8168 PWs) bands (ev): -7.4482 -7.4482 -7.4482 -7.4482 -5.1078 -5.1078 -5.1078 -5.1078 -4.0506 -4.0506 -4.0506 -4.0506 -2.7171 -2.7171 -2.7171 -2.7171 -2.3328 -2.3328 -2.3328 -2.3328 -2.1392 -2.1392 -2.1392 -2.1392 -0.9907 -0.9907 -0.9907 -0.9907 -0.7977 -0.7977 -0.7977 -0.7977 -0.3223 -0.3223 -0.3223 -0.3223 4.3199 4.3199 4.3199 4.3199 5.4076 5.4076 5.4076 5.4076 k = 0.2833-0.0000 0.3658 ( 8168 PWs) bands (ev): -7.4213 -7.4213 -7.4213 -7.4213 -5.1750 -5.1750 -5.1750 -5.1750 -4.0460 -4.0460 -4.0460 -4.0460 -2.7010 -2.7010 -2.7010 -2.7010 -2.2873 -2.2873 -2.2873 -2.2873 -2.1605 -2.1605 -2.1605 -2.1605 -1.0194 -1.0194 -1.0194 -1.0194 -0.8342 -0.8342 -0.8342 -0.8342 -0.2747 -0.2747 -0.2747 -0.2747 4.3768 4.3768 4.3768 4.3768 5.4228 5.4228 5.4228 5.4228 k = 0.3000-0.0000 0.3658 ( 8156 PWs) bands (ev): -7.3937 -7.3937 -7.3937 -7.3937 -5.2412 -5.2412 -5.2412 -5.2412 -4.0396 -4.0396 -4.0396 -4.0396 -2.6847 -2.6847 -2.6847 -2.6847 -2.2505 -2.2505 -2.2505 -2.2505 -2.1747 -2.1747 -2.1747 -2.1747 -1.0479 -1.0479 -1.0479 -1.0479 -0.8712 -0.8712 -0.8712 -0.8712 -0.2281 -0.2281 -0.2281 -0.2281 4.4372 4.4372 4.4372 4.4372 5.4376 5.4376 5.4376 5.4376 k = 0.3167-0.0000 0.3658 ( 8156 PWs) bands (ev): -7.3658 -7.3658 -7.3658 -7.3658 -5.3058 -5.3058 -5.3058 -5.3058 -4.0319 -4.0319 -4.0319 -4.0319 -2.6685 -2.6685 -2.6685 -2.6685 -2.2393 -2.2393 -2.2393 -2.2393 -2.1647 -2.1647 -2.1647 -2.1647 -1.0758 -1.0758 -1.0758 -1.0758 -0.9083 -0.9083 -0.9083 -0.9083 -0.1832 -0.1832 -0.1832 -0.1832 4.5011 4.5011 4.5011 4.5011 5.4518 5.4518 5.4518 5.4518 k = 0.3333-0.0000 0.3658 ( 8146 PWs) bands (ev): -7.3379 -7.3379 -7.3379 -7.3379 -5.3680 -5.3680 -5.3680 -5.3680 -4.0233 -4.0233 -4.0233 -4.0233 -2.6526 -2.6526 -2.6526 -2.6526 -2.2520 -2.2520 -2.2520 -2.2520 -2.1319 -2.1319 -2.1319 -2.1319 -1.1029 -1.1029 -1.1029 -1.1029 -0.9451 -0.9451 -0.9451 -0.9451 -0.1406 -0.1406 -0.1406 -0.1406 4.5686 4.5686 4.5686 4.5686 5.4650 5.4650 5.4650 5.4650 k = 0.3500-0.0000 0.3658 ( 8154 PWs) bands (ev): -7.3103 -7.3103 -7.3103 -7.3103 -5.4273 -5.4273 -5.4273 -5.4273 -4.0143 -4.0143 -4.0143 -4.0143 -2.6371 -2.6371 -2.6371 -2.6371 -2.2705 -2.2705 -2.2705 -2.2705 -2.0944 -2.0944 -2.0944 -2.0944 -1.1289 -1.1289 -1.1289 -1.1289 -0.9811 -0.9811 -0.9811 -0.9811 -0.1009 -0.1009 -0.1009 -0.1009 4.6395 4.6395 4.6395 4.6395 5.4770 5.4770 5.4770 5.4770 k = 0.3667-0.0000 0.3658 ( 8154 PWs) bands (ev): -7.2835 -7.2835 -7.2835 -7.2835 -5.4830 -5.4830 -5.4830 -5.4830 -4.0053 -4.0053 -4.0053 -4.0053 -2.6223 -2.6223 -2.6223 -2.6223 -2.2895 -2.2895 -2.2895 -2.2895 -2.0572 -2.0572 -2.0572 -2.0572 -1.1533 -1.1533 -1.1533 -1.1533 -1.0159 -1.0159 -1.0159 -1.0159 -0.0643 -0.0643 -0.0643 -0.0643 4.7134 4.7134 4.7134 4.7134 5.4880 5.4880 5.4880 5.4880 k = 0.3833-0.0000 0.3658 ( 8146 PWs) bands (ev): -7.2578 -7.2578 -7.2578 -7.2578 -5.5345 -5.5345 -5.5345 -5.5345 -3.9964 -3.9964 -3.9964 -3.9964 -2.6085 -2.6085 -2.6085 -2.6085 -2.3076 -2.3076 -2.3076 -2.3076 -2.0218 -2.0218 -2.0218 -2.0218 -1.1758 -1.1758 -1.1758 -1.1758 -1.0491 -1.0491 -1.0491 -1.0491 -0.0313 -0.0313 -0.0313 -0.0313 4.7896 4.7896 4.7896 4.7896 5.4982 5.4982 5.4982 5.4982 k = 0.4000-0.0000 0.3658 ( 8150 PWs) bands (ev): -7.2339 -7.2339 -7.2339 -7.2339 -5.5811 -5.5811 -5.5811 -5.5811 -3.9881 -3.9881 -3.9881 -3.9881 -2.5958 -2.5958 -2.5958 -2.5958 -2.3242 -2.3242 -2.3242 -2.3242 -1.9890 -1.9890 -1.9890 -1.9890 -1.1962 -1.1962 -1.1962 -1.1962 -1.0801 -1.0801 -1.0801 -1.0801 -0.0021 -0.0021 -0.0021 -0.0021 4.8670 4.8670 4.8670 4.8670 5.5081 5.5081 5.5081 5.5081 k = 0.4167-0.0000 0.3658 ( 8146 PWs) bands (ev): -7.2122 -7.2122 -7.2122 -7.2122 -5.6220 -5.6220 -5.6220 -5.6220 -3.9806 -3.9806 -3.9806 -3.9806 -2.5846 -2.5846 -2.5846 -2.5846 -2.3388 -2.3388 -2.3388 -2.3388 -1.9594 -1.9594 -1.9594 -1.9594 -1.2141 -1.2141 -1.2141 -1.2141 -1.1082 -1.1082 -1.1082 -1.1082 0.0230 0.0230 0.0230 0.0230 4.9438 4.9438 4.9438 4.9438 5.5182 5.5182 5.5182 5.5182 k = 0.4333-0.0000 0.3658 ( 8138 PWs) bands (ev): -7.1934 -7.1934 -7.1934 -7.1934 -5.6567 -5.6567 -5.6567 -5.6567 -3.9741 -3.9741 -3.9741 -3.9741 -2.5750 -2.5750 -2.5750 -2.5750 -2.3511 -2.3511 -2.3511 -2.3511 -1.9337 -1.9337 -1.9337 -1.9337 -1.2292 -1.2292 -1.2292 -1.2292 -1.1329 -1.1329 -1.1329 -1.1329 0.0437 0.0437 0.0437 0.0437 5.0175 5.0175 5.0175 5.0175 5.5296 5.5296 5.5296 5.5296 k = 0.4500-0.0000 0.3658 ( 8122 PWs) bands (ev): -7.1781 -7.1781 -7.1781 -7.1781 -5.6846 -5.6846 -5.6846 -5.6846 -3.9689 -3.9689 -3.9689 -3.9689 -2.5673 -2.5673 -2.5673 -2.5673 -2.3610 -2.3610 -2.3610 -2.3610 -1.9126 -1.9126 -1.9126 -1.9126 -1.2412 -1.2412 -1.2412 -1.2412 -1.1532 -1.1532 -1.1532 -1.1532 0.0600 0.0600 0.0600 0.0600 5.0840 5.0840 5.0840 5.0840 5.5432 5.5432 5.5432 5.5432 k = 0.4667-0.0000 0.3658 ( 8118 PWs) bands (ev): -7.1667 -7.1667 -7.1667 -7.1667 -5.7049 -5.7049 -5.7049 -5.7049 -3.9650 -3.9650 -3.9650 -3.9650 -2.5617 -2.5617 -2.5617 -2.5617 -2.3681 -2.3681 -2.3681 -2.3681 -1.8968 -1.8968 -1.8968 -1.8968 -1.2500 -1.2500 -1.2500 -1.2500 -1.1685 -1.1685 -1.1685 -1.1685 0.0718 0.0718 0.0718 0.0718 5.1379 5.1379 5.1379 5.1379 5.5589 5.5589 5.5589 5.5589 k = 0.4833-0.0000 0.3658 ( 8104 PWs) bands (ev): -7.1596 -7.1596 -7.1596 -7.1596 -5.7173 -5.7173 -5.7173 -5.7173 -3.9626 -3.9626 -3.9626 -3.9626 -2.5582 -2.5582 -2.5582 -2.5582 -2.3725 -2.3725 -2.3725 -2.3725 -1.8870 -1.8870 -1.8870 -1.8870 -1.2553 -1.2553 -1.2553 -1.2553 -1.1780 -1.1780 -1.1780 -1.1780 0.0789 0.0789 0.0789 0.0789 5.1734 5.1734 5.1734 5.1734 5.5736 5.5736 5.5736 5.5736 k = 0.5000-0.0000 0.3658 ( 8112 PWs) bands (ev): -7.1573 -7.1573 -7.1573 -7.1573 -5.7215 -5.7215 -5.7215 -5.7215 -3.9618 -3.9618 -3.9618 -3.9618 -2.5571 -2.5571 -2.5571 -2.5571 -2.3739 -2.3739 -2.3739 -2.3739 -1.8837 -1.8837 -1.8837 -1.8837 -1.2571 -1.2571 -1.2571 -1.2571 -1.1812 -1.1812 -1.1812 -1.1812 0.0812 0.0812 0.0812 0.0812 5.1858 5.1858 5.1858 5.1858 5.5801 5.5801 5.5801 5.5801 k = 0.5000-0.0000 0.3658 ( 8112 PWs) bands (ev): -7.1573 -7.1573 -7.1573 -7.1573 -5.7215 -5.7215 -5.7215 -5.7215 -3.9618 -3.9618 -3.9618 -3.9618 -2.5571 -2.5571 -2.5571 -2.5571 -2.3739 -2.3739 -2.3739 -2.3739 -1.8837 -1.8837 -1.8837 -1.8837 -1.2571 -1.2571 -1.2571 -1.2571 -1.1812 -1.1812 -1.1812 -1.1812 0.0812 0.0812 0.0812 0.0812 5.1858 5.1858 5.1858 5.1858 5.5801 5.5801 5.5801 5.5801 k = 0.5000 0.0166 0.3658 ( 8116 PWs) bands (ev): -7.1561 -7.1561 -7.1561 -7.1561 -5.7208 -5.7208 -5.7208 -5.7208 -3.9705 -3.9705 -3.9705 -3.9705 -2.5489 -2.5489 -2.5489 -2.5489 -2.3762 -2.3762 -2.3762 -2.3762 -1.8911 -1.8911 -1.8911 -1.8911 -1.2479 -1.2479 -1.2479 -1.2479 -1.1796 -1.1796 -1.1796 -1.1796 0.0815 0.0815 0.0815 0.0815 5.1830 5.1830 5.1830 5.1830 5.5799 5.5799 5.5799 5.5799 k = 0.5000 0.0333 0.3658 ( 8124 PWs) bands (ev): -7.1527 -7.1527 -7.1527 -7.1527 -5.7186 -5.7186 -5.7186 -5.7186 -3.9958 -3.9958 -3.9958 -3.9958 -2.5249 -2.5249 -2.5249 -2.5249 -2.3830 -2.3830 -2.3830 -2.3830 -1.9115 -1.9115 -1.9115 -1.9115 -1.2219 -1.2219 -1.2219 -1.2219 -1.1749 -1.1749 -1.1749 -1.1749 0.0825 0.0825 0.0825 0.0825 5.1745 5.1745 5.1745 5.1745 5.5795 5.5795 5.5795 5.5795 k = 0.5000 0.0499 0.3658 ( 8136 PWs) bands (ev): -7.1470 -7.1470 -7.1470 -7.1470 -5.7151 -5.7151 -5.7151 -5.7151 -4.0360 -4.0360 -4.0360 -4.0360 -2.4873 -2.4873 -2.4873 -2.4873 -2.3952 -2.3952 -2.3952 -2.3952 -1.9405 -1.9405 -1.9405 -1.9405 -1.1832 -1.1832 -1.1832 -1.1832 -1.1667 -1.1667 -1.1667 -1.1667 0.0843 0.0843 0.0843 0.0843 5.1604 5.1604 5.1604 5.1604 5.5791 5.5791 5.5791 5.5791 k = 0.5000 0.0665 0.3658 ( 8148 PWs) bands (ev): -7.1390 -7.1390 -7.1390 -7.1390 -5.7102 -5.7102 -5.7102 -5.7102 -4.0887 -4.0887 -4.0887 -4.0887 -2.4388 -2.4388 -2.4388 -2.4388 -2.4134 -2.4134 -2.4134 -2.4134 -1.9730 -1.9730 -1.9730 -1.9730 -1.1560 -1.1560 -1.1560 -1.1560 -1.1350 -1.1350 -1.1350 -1.1350 0.0871 0.0871 0.0871 0.0871 5.1407 5.1407 5.1407 5.1407 5.5791 5.5791 5.5791 5.5791 k = 0.5000 0.0832 0.3658 ( 8144 PWs) bands (ev): -7.1288 -7.1288 -7.1288 -7.1288 -5.7040 -5.7040 -5.7040 -5.7040 -4.1513 -4.1513 -4.1513 -4.1513 -2.4399 -2.4399 -2.4399 -2.4399 -2.3811 -2.3811 -2.3811 -2.3811 -2.0046 -2.0046 -2.0046 -2.0046 -1.1407 -1.1407 -1.1407 -1.1407 -1.0828 -1.0828 -1.0828 -1.0828 0.0914 0.0914 0.0914 0.0914 5.1158 5.1158 5.1158 5.1158 5.5798 5.5798 5.5798 5.5798 k = 0.5000 0.0998 0.3658 ( 8136 PWs) bands (ev): -7.1163 -7.1163 -7.1163 -7.1163 -5.6964 -5.6964 -5.6964 -5.6964 -4.2215 -4.2215 -4.2215 -4.2215 -2.4736 -2.4736 -2.4736 -2.4736 -2.3187 -2.3187 -2.3187 -2.3187 -2.0321 -2.0321 -2.0321 -2.0321 -1.1216 -1.1216 -1.1216 -1.1216 -1.0285 -1.0285 -1.0285 -1.0285 0.0973 0.0973 0.0973 0.0973 5.0858 5.0858 5.0858 5.0858 5.5818 5.5818 5.5818 5.5818 k = 0.5000 0.1165 0.3658 ( 8140 PWs) bands (ev): -7.1017 -7.1017 -7.1017 -7.1017 -5.6876 -5.6876 -5.6876 -5.6876 -4.2973 -4.2973 -4.2973 -4.2973 -2.5152 -2.5152 -2.5152 -2.5152 -2.2532 -2.2532 -2.2532 -2.2532 -2.0538 -2.0538 -2.0538 -2.0538 -1.0981 -1.0981 -1.0981 -1.0981 -0.9745 -0.9745 -0.9745 -0.9745 0.1055 0.1055 0.1055 0.1055 5.0516 5.0516 5.0516 5.0516 5.5855 5.5855 5.5855 5.5855 k = 0.5000 0.1331 0.3658 ( 8136 PWs) bands (ev): -7.0848 -7.0848 -7.0848 -7.0848 -5.6776 -5.6776 -5.6776 -5.6776 -4.3771 -4.3771 -4.3771 -4.3771 -2.5637 -2.5637 -2.5637 -2.5637 -2.1869 -2.1869 -2.1869 -2.1869 -2.0695 -2.0695 -2.0695 -2.0695 -1.0700 -1.0700 -1.0700 -1.0700 -0.9225 -0.9225 -0.9225 -0.9225 0.1164 0.1164 0.1164 0.1164 5.0138 5.0138 5.0138 5.0138 5.5915 5.5915 5.5915 5.5915 k = 0.5000 0.1497 0.3658 ( 8136 PWs) bands (ev): -7.0658 -7.0658 -7.0658 -7.0658 -5.6664 -5.6664 -5.6664 -5.6664 -4.4596 -4.4596 -4.4596 -4.4596 -2.6177 -2.6177 -2.6177 -2.6177 -2.1216 -2.1216 -2.1216 -2.1216 -2.0796 -2.0796 -2.0796 -2.0796 -1.0368 -1.0368 -1.0368 -1.0368 -0.8741 -0.8741 -0.8741 -0.8741 0.1304 0.1304 0.1304 0.1304 4.9733 4.9733 4.9733 4.9733 5.6002 5.6002 5.6002 5.6002 k = 0.5000 0.1664 0.3658 ( 8152 PWs) bands (ev): -7.0448 -7.0448 -7.0448 -7.0448 -5.6543 -5.6543 -5.6543 -5.6543 -4.5439 -4.5439 -4.5439 -4.5439 -2.6754 -2.6754 -2.6754 -2.6754 -2.0854 -2.0854 -2.0854 -2.0854 -2.0586 -2.0586 -2.0586 -2.0586 -0.9983 -0.9983 -0.9983 -0.9983 -0.8303 -0.8303 -0.8303 -0.8303 0.1480 0.1480 0.1480 0.1480 4.9310 4.9310 4.9310 4.9310 5.6121 5.6121 5.6121 5.6121 k = 0.5000 0.1830 0.3658 ( 8152 PWs) bands (ev): -7.0217 -7.0217 -7.0217 -7.0217 -5.6412 -5.6412 -5.6412 -5.6412 -4.6290 -4.6290 -4.6290 -4.6290 -2.7355 -2.7355 -2.7355 -2.7355 -2.0872 -2.0872 -2.0872 -2.0872 -1.9997 -1.9997 -1.9997 -1.9997 -0.9543 -0.9543 -0.9543 -0.9543 -0.7918 -0.7918 -0.7918 -0.7918 0.1694 0.1694 0.1694 0.1694 4.8878 4.8878 4.8878 4.8878 5.6275 5.6275 5.6275 5.6275 k = 0.5000 0.1996 0.3658 ( 8152 PWs) bands (ev): -6.9967 -6.9967 -6.9967 -6.9967 -5.6273 -5.6273 -5.6273 -5.6273 -4.7143 -4.7143 -4.7143 -4.7143 -2.7966 -2.7966 -2.7966 -2.7966 -2.0863 -2.0863 -2.0863 -2.0863 -1.9453 -1.9453 -1.9453 -1.9453 -0.9050 -0.9050 -0.9050 -0.9050 -0.7591 -0.7591 -0.7591 -0.7591 0.1947 0.1947 0.1947 0.1947 4.8445 4.8445 4.8445 4.8445 5.6468 5.6468 5.6468 5.6468 k = 0.5000 0.2163 0.3658 ( 8144 PWs) bands (ev): -6.9697 -6.9697 -6.9697 -6.9697 -5.6127 -5.6127 -5.6127 -5.6127 -4.7993 -4.7993 -4.7993 -4.7993 -2.8579 -2.8579 -2.8579 -2.8579 -2.0833 -2.0833 -2.0833 -2.0833 -1.8960 -1.8960 -1.8960 -1.8960 -0.8508 -0.8508 -0.8508 -0.8508 -0.7325 -0.7325 -0.7325 -0.7325 0.2236 0.2236 0.2236 0.2236 4.8018 4.8018 4.8018 4.8018 5.6703 5.6703 5.6703 5.6703 k = 0.5000 0.2329 0.3658 ( 8156 PWs) bands (ev): -6.9411 -6.9411 -6.9411 -6.9411 -5.5976 -5.5976 -5.5976 -5.5976 -4.8834 -4.8834 -4.8834 -4.8834 -2.9183 -2.9183 -2.9183 -2.9183 -2.0786 -2.0786 -2.0786 -2.0786 -1.8521 -1.8521 -1.8521 -1.8521 -0.7923 -0.7923 -0.7923 -0.7923 -0.7116 -0.7116 -0.7116 -0.7116 0.2557 0.2557 0.2557 0.2557 4.7604 4.7604 4.7604 4.7604 5.6983 5.6983 5.6983 5.6983 k = 0.5000 0.2496 0.3658 ( 8164 PWs) bands (ev): -6.9108 -6.9108 -6.9108 -6.9108 -5.5821 -5.5821 -5.5821 -5.5821 -4.9662 -4.9662 -4.9662 -4.9662 -2.9774 -2.9774 -2.9774 -2.9774 -2.0728 -2.0728 -2.0728 -2.0728 -1.8133 -1.8133 -1.8133 -1.8133 -0.7305 -0.7305 -0.7305 -0.7305 -0.6961 -0.6961 -0.6961 -0.6961 0.2903 0.2903 0.2903 0.2903 4.7207 4.7207 4.7207 4.7207 5.7309 5.7309 5.7309 5.7309 k = 0.5000 0.2662 0.3658 ( 8160 PWs) bands (ev): -6.8790 -6.8790 -6.8790 -6.8790 -5.5663 -5.5663 -5.5663 -5.5663 -5.0473 -5.0473 -5.0473 -5.0473 -3.0344 -3.0344 -3.0344 -3.0344 -2.0661 -2.0661 -2.0661 -2.0661 -1.7795 -1.7795 -1.7795 -1.7795 -0.6858 -0.6858 -0.6858 -0.6858 -0.6660 -0.6660 -0.6660 -0.6660 0.3266 0.3266 0.3266 0.3266 4.6833 4.6833 4.6833 4.6833 5.7685 5.7685 5.7685 5.7685 k = 0.5000 0.2828 0.3658 ( 8160 PWs) bands (ev): -6.8460 -6.8460 -6.8460 -6.8460 -5.5506 -5.5506 -5.5506 -5.5506 -5.1262 -5.1262 -5.1262 -5.1262 -3.0889 -3.0889 -3.0889 -3.0889 -2.0588 -2.0588 -2.0588 -2.0588 -1.7503 -1.7503 -1.7503 -1.7503 -0.6790 -0.6790 -0.6790 -0.6790 -0.6009 -0.6009 -0.6009 -0.6009 0.3636 0.3636 0.3636 0.3636 4.6485 4.6485 4.6485 4.6485 5.8085 5.8085 5.8085 5.8085 k = 0.5000 0.2995 0.3658 ( 8156 PWs) bands (ev): -6.8119 -6.8119 -6.8119 -6.8119 -5.5351 -5.5351 -5.5351 -5.5351 -5.2026 -5.2026 -5.2026 -5.2026 -3.1404 -3.1404 -3.1404 -3.1404 -2.0512 -2.0512 -2.0512 -2.0512 -1.7252 -1.7252 -1.7252 -1.7252 -0.6756 -0.6756 -0.6756 -0.6756 -0.5359 -0.5359 -0.5359 -0.5359 0.4006 0.4006 0.4006 0.4006 4.6166 4.6166 4.6166 4.6166 5.7941 5.7941 5.7941 5.7941 k = 0.5000 0.3161 0.3658 ( 8148 PWs) bands (ev): -6.7773 -6.7773 -6.7773 -6.7773 -5.5200 -5.5200 -5.5200 -5.5200 -5.2760 -5.2760 -5.2760 -5.2760 -3.1885 -3.1885 -3.1885 -3.1885 -2.0436 -2.0436 -2.0436 -2.0436 -1.7038 -1.7038 -1.7038 -1.7038 -0.6749 -0.6749 -0.6749 -0.6749 -0.4724 -0.4724 -0.4724 -0.4724 0.4365 0.4365 0.4365 0.4365 4.5879 4.5879 4.5879 4.5879 5.7744 5.7744 5.7744 5.7744 k = 0.5000 0.3327 0.3658 ( 8144 PWs) bands (ev): -6.7424 -6.7424 -6.7424 -6.7424 -5.5055 -5.5055 -5.5055 -5.5055 -5.3457 -5.3457 -5.3457 -5.3457 -3.2328 -3.2328 -3.2328 -3.2328 -2.0362 -2.0362 -2.0362 -2.0362 -1.6856 -1.6856 -1.6856 -1.6856 -0.6761 -0.6761 -0.6761 -0.6761 -0.4115 -0.4115 -0.4115 -0.4115 0.4708 0.4708 0.4708 0.4708 4.5623 4.5623 4.5623 4.5623 5.7501 5.7501 5.7501 5.7501 k = 0.5000 0.3494 0.3658 ( 8132 PWs) bands (ev): -6.7078 -6.7078 -6.7078 -6.7078 -5.4920 -5.4920 -5.4920 -5.4920 -5.4113 -5.4113 -5.4113 -5.4113 -3.2730 -3.2730 -3.2730 -3.2730 -2.0290 -2.0290 -2.0290 -2.0290 -1.6703 -1.6703 -1.6703 -1.6703 -0.6785 -0.6785 -0.6785 -0.6785 -0.3547 -0.3547 -0.3547 -0.3547 0.5025 0.5025 0.5025 0.5025 4.5402 4.5402 4.5402 4.5402 5.7221 5.7222 5.7222 5.7222 k = 0.5000 0.3660 0.3658 ( 8128 PWs) bands (ev): -6.6742 -6.6742 -6.6742 -6.6742 -5.4797 -5.4797 -5.4797 -5.4797 -5.4718 -5.4718 -5.4718 -5.4718 -3.3086 -3.3086 -3.3086 -3.3086 -2.0225 -2.0225 -2.0225 -2.0225 -1.6576 -1.6576 -1.6576 -1.6576 -0.6817 -0.6817 -0.6817 -0.6817 -0.3028 -0.3028 -0.3028 -0.3028 0.5312 0.5312 0.5312 0.5312 4.5213 4.5213 4.5213 4.5213 5.6920 5.6920 5.6920 5.6920 k = 0.5000 0.3827 0.3658 ( 8124 PWs) bands (ev): -6.6425 -6.6425 -6.6425 -6.6425 -5.5265 -5.5265 -5.5265 -5.5265 -5.4687 -5.4687 -5.4687 -5.4687 -3.3393 -3.3393 -3.3393 -3.3393 -2.0166 -2.0166 -2.0166 -2.0166 -1.6473 -1.6473 -1.6473 -1.6473 -0.6853 -0.6853 -0.6853 -0.6853 -0.2570 -0.2570 -0.2570 -0.2570 0.5564 0.5564 0.5564 0.5564 4.5058 4.5058 4.5058 4.5058 5.6615 5.6615 5.6615 5.6615 k = 0.5000 0.3993 0.3658 ( 8116 PWs) bands (ev): -6.6138 -6.6138 -6.6138 -6.6138 -5.5741 -5.5741 -5.5741 -5.5741 -5.4593 -5.4593 -5.4593 -5.4593 -3.3650 -3.3650 -3.3650 -3.3650 -2.0115 -2.0115 -2.0115 -2.0115 -1.6390 -1.6390 -1.6390 -1.6390 -0.6887 -0.6887 -0.6887 -0.6887 -0.2181 -0.2181 -0.2181 -0.2181 0.5775 0.5775 0.5775 0.5775 4.4934 4.4934 4.4934 4.4934 5.6330 5.6330 5.6330 5.6330 k = 0.5000 0.4159 0.3658 ( 8124 PWs) bands (ev): -6.5893 -6.5893 -6.5893 -6.5893 -5.6133 -5.6133 -5.6133 -5.6133 -5.4518 -5.4518 -5.4518 -5.4518 -3.3852 -3.3852 -3.3852 -3.3852 -2.0075 -2.0075 -2.0075 -2.0075 -1.6328 -1.6328 -1.6328 -1.6328 -0.6917 -0.6917 -0.6917 -0.6917 -0.1870 -0.1870 -0.1870 -0.1870 0.5942 0.5942 0.5942 0.5942 4.4840 4.4840 4.4840 4.4840 5.6083 5.6083 5.6083 5.6083 k = 0.5000 0.4326 0.3658 ( 8112 PWs) bands (ev): -6.5704 -6.5704 -6.5704 -6.5704 -5.6427 -5.6427 -5.6427 -5.6427 -5.4463 -5.4463 -5.4463 -5.4463 -3.3998 -3.3998 -3.3998 -3.3998 -2.0045 -2.0045 -2.0045 -2.0045 -1.6284 -1.6284 -1.6284 -1.6284 -0.6940 -0.6940 -0.6940 -0.6940 -0.1644 -0.1644 -0.1644 -0.1644 0.6064 0.6064 0.6064 0.6064 4.4774 4.4774 4.4774 4.4774 5.5894 5.5894 5.5894 5.5894 k = 0.5000 0.4492 0.3658 ( 8120 PWs) bands (ev): -6.5584 -6.5584 -6.5584 -6.5584 -5.6610 -5.6610 -5.6610 -5.6610 -5.4430 -5.4430 -5.4430 -5.4430 -3.4086 -3.4086 -3.4086 -3.4086 -2.0027 -2.0027 -2.0027 -2.0027 -1.6258 -1.6258 -1.6258 -1.6258 -0.6954 -0.6954 -0.6954 -0.6954 -0.1506 -0.1506 -0.1506 -0.1506 0.6138 0.6138 0.6138 0.6138 4.4736 4.4736 4.4736 4.4736 5.5774 5.5774 5.5774 5.5774 k = 0.5000 0.4658 0.3658 ( 8112 PWs) bands (ev): -6.5543 -6.5543 -6.5543 -6.5543 -5.6672 -5.6672 -5.6672 -5.6672 -5.4419 -5.4419 -5.4419 -5.4419 -3.4116 -3.4116 -3.4116 -3.4116 -2.0021 -2.0021 -2.0021 -2.0021 -1.6249 -1.6249 -1.6249 -1.6249 -0.6959 -0.6959 -0.6959 -0.6959 -0.1459 -0.1459 -0.1459 -0.1459 0.6163 0.6163 0.6163 0.6163 4.4723 4.4723 4.4723 4.4723 5.5733 5.5733 5.5733 5.5733 k = 0.5000 0.4658 0.3658 ( 8112 PWs) bands (ev): -6.5543 -6.5543 -6.5543 -6.5543 -5.6672 -5.6672 -5.6672 -5.6672 -5.4419 -5.4419 -5.4419 -5.4419 -3.4116 -3.4116 -3.4116 -3.4116 -2.0021 -2.0021 -2.0021 -2.0021 -1.6249 -1.6249 -1.6249 -1.6249 -0.6959 -0.6959 -0.6959 -0.6959 -0.1459 -0.1459 -0.1459 -0.1459 0.6163 0.6163 0.6163 0.6163 4.4723 4.4723 4.4723 4.4723 5.5733 5.5733 5.5733 5.5733 k = 0.4833 0.4658 0.3658 ( 8116 PWs) bands (ev): -6.5574 -6.5574 -6.5574 -6.5574 -5.6709 -5.6709 -5.6705 -5.6705 -5.4342 -5.4342 -5.4339 -5.4339 -3.4094 -3.4094 -3.4094 -3.4094 -2.0019 -2.0019 -2.0019 -2.0019 -1.6273 -1.6273 -1.6273 -1.6273 -0.6952 -0.6952 -0.6950 -0.6950 -0.1458 -0.1458 -0.1457 -0.1457 0.6128 0.6128 0.6128 0.6128 4.4726 4.4726 4.4729 4.4729 5.5738 5.5738 5.5739 5.5739 k = 0.4667 0.4658 0.3658 ( 8120 PWs) bands (ev): -6.5667 -6.5667 -6.5666 -6.5666 -5.6805 -5.6805 -5.6799 -5.6799 -5.4121 -5.4121 -5.4116 -5.4116 -3.4031 -3.4031 -3.4030 -3.4030 -2.0014 -2.0014 -2.0013 -2.0013 -1.6344 -1.6344 -1.6344 -1.6344 -0.6929 -0.6929 -0.6925 -0.6925 -0.1455 -0.1455 -0.1452 -0.1452 0.6023 0.6023 0.6024 0.6024 4.4738 4.4738 4.4744 4.4744 5.5752 5.5752 5.5754 5.5754 k = 0.4500 0.4658 0.3658 ( 8136 PWs) bands (ev): -6.5815 -6.5815 -6.5814 -6.5814 -5.6937 -5.6937 -5.6929 -5.6929 -5.3784 -5.3784 -5.3777 -5.3777 -3.3925 -3.3925 -3.3925 -3.3925 -2.0005 -2.0005 -2.0004 -2.0004 -1.6460 -1.6460 -1.6460 -1.6460 -0.6892 -0.6892 -0.6887 -0.6887 -0.1448 -0.1448 -0.1444 -0.1444 0.5850 0.5850 0.5852 0.5852 4.4757 4.4757 4.4766 4.4766 5.5778 5.5778 5.5781 5.5781 k = 0.4333 0.4658 0.3658 ( 8148 PWs) bands (ev): -6.6012 -6.6012 -6.6011 -6.6011 -5.7087 -5.7087 -5.7078 -5.7078 -5.3354 -5.3354 -5.3348 -5.3348 -3.3779 -3.3779 -3.3778 -3.3778 -1.9992 -1.9992 -1.9991 -1.9991 -1.6619 -1.6619 -1.6619 -1.6619 -0.6845 -0.6845 -0.6838 -0.6838 -0.1439 -0.1439 -0.1434 -0.1434 0.5612 0.5612 0.5615 0.5615 4.4783 4.4783 4.4794 4.4794 5.5817 5.5817 5.5821 5.5821 k = 0.4167 0.4658 0.3658 ( 8148 PWs) bands (ev): -6.6251 -6.6251 -6.6249 -6.6249 -5.7244 -5.7244 -5.7235 -5.7235 -5.2851 -5.2851 -5.2844 -5.2844 -3.3594 -3.3594 -3.3593 -3.3593 -1.9975 -1.9975 -1.9974 -1.9974 -1.6819 -1.6819 -1.6818 -1.6818 -0.6791 -0.6791 -0.6782 -0.6782 -0.1427 -0.1427 -0.1420 -0.1420 0.5312 0.5312 0.5315 0.5315 4.4814 4.4814 4.4828 4.4828 5.5872 5.5872 5.5877 5.5877 k = 0.4000 0.4658 0.3658 ( 8140 PWs) bands (ev): -6.6521 -6.6521 -6.6519 -6.6519 -5.7404 -5.7404 -5.7395 -5.7395 -5.2286 -5.2286 -5.2279 -5.2279 -3.3371 -3.3371 -3.3370 -3.3370 -1.9954 -1.9954 -1.9952 -1.9952 -1.7055 -1.7055 -1.7054 -1.7054 -0.6736 -0.6736 -0.6726 -0.6726 -0.1412 -0.1412 -0.1404 -0.1404 0.4955 0.4955 0.4959 0.4959 4.4847 4.4847 4.4864 4.4864 5.5946 5.5946 5.5953 5.5953 k = 0.3833 0.4658 0.3658 ( 8144 PWs) bands (ev): -6.6816 -6.6816 -6.6814 -6.6814 -5.7564 -5.7564 -5.7555 -5.7555 -5.1669 -5.1669 -5.1662 -5.1662 -3.3113 -3.3113 -3.3112 -3.3112 -1.9928 -1.9928 -1.9926 -1.9926 -1.7325 -1.7325 -1.7324 -1.7324 -0.6686 -0.6686 -0.6674 -0.6674 -0.1396 -0.1396 -0.1387 -0.1387 0.4545 0.4545 0.4550 0.4550 4.4882 4.4882 4.4901 4.4901 5.6042 5.6042 5.6050 5.6050 k = 0.3667 0.4658 0.3658 ( 8152 PWs) bands (ev): -6.7128 -6.7128 -6.7126 -6.7126 -5.7725 -5.7725 -5.7716 -5.7716 -5.1006 -5.1006 -5.1000 -5.1000 -3.2823 -3.2823 -3.2821 -3.2821 -1.9897 -1.9897 -1.9895 -1.9895 -1.7625 -1.7625 -1.7624 -1.7624 -0.6645 -0.6645 -0.6631 -0.6631 -0.1379 -0.1379 -0.1368 -0.1368 0.4090 0.4090 0.4095 0.4095 4.4917 4.4917 4.4938 4.4938 5.6162 5.6162 5.6171 5.6171 k = 0.3500 0.4658 0.3658 ( 8156 PWs) bands (ev): -6.7451 -6.7451 -6.7448 -6.7448 -5.7885 -5.7885 -5.7877 -5.7877 -5.0304 -5.0304 -5.0298 -5.0298 -3.2503 -3.2503 -3.2501 -3.2501 -1.9861 -1.9861 -1.9859 -1.9859 -1.7952 -1.7952 -1.7951 -1.7951 -0.6620 -0.6620 -0.6605 -0.6605 -0.1360 -0.1360 -0.1348 -0.1348 0.3597 0.3597 0.3602 0.3602 4.4949 4.4949 4.4972 4.4972 5.6307 5.6307 5.6317 5.6317 k = 0.3333 0.4658 0.3658 ( 8152 PWs) bands (ev): -6.7778 -6.7778 -6.7776 -6.7776 -5.8045 -5.8045 -5.8037 -5.8037 -4.9567 -4.9567 -4.9561 -4.9561 -3.2156 -3.2156 -3.2154 -3.2154 -1.9820 -1.9820 -1.9817 -1.9817 -1.8304 -1.8304 -1.8302 -1.8302 -0.6617 -0.6617 -0.6600 -0.6600 -0.1341 -0.1341 -0.1329 -0.1329 0.3074 0.3074 0.3080 0.3080 4.4978 4.4978 4.5002 4.5002 5.6475 5.6475 5.6486 5.6486 k = 0.3167 0.4658 0.3658 ( 8148 PWs) bands (ev): -6.8106 -6.8106 -6.8103 -6.8103 -5.8204 -5.8204 -5.8196 -5.8196 -4.8798 -4.8798 -4.8793 -4.8793 -3.1785 -3.1785 -3.1783 -3.1783 -1.9776 -1.9776 -1.9773 -1.9773 -1.8675 -1.8675 -1.8673 -1.8673 -0.6642 -0.6642 -0.6625 -0.6625 -0.1324 -0.1324 -0.1311 -0.1311 0.2531 0.2531 0.2537 0.2537 4.5002 4.5002 4.5028 4.5028 5.6662 5.6662 5.6673 5.6673 k = 0.3000 0.4658 0.3658 ( 8152 PWs) bands (ev): -6.8430 -6.8430 -6.8427 -6.8427 -5.8362 -5.8362 -5.8354 -5.8354 -4.8003 -4.8003 -4.7998 -4.7998 -3.1395 -3.1395 -3.1392 -3.1392 -1.9736 -1.9736 -1.9733 -1.9733 -1.9056 -1.9056 -1.9053 -1.9053 -0.6703 -0.6703 -0.6685 -0.6685 -0.1310 -0.1310 -0.1296 -0.1296 0.1980 0.1980 0.1986 0.1986 4.5023 4.5023 4.5050 4.5050 5.6852 5.6852 5.6863 5.6863 k = 0.2833 0.4658 0.3658 ( 8148 PWs) bands (ev): -6.8747 -6.8747 -6.8745 -6.8745 -5.8517 -5.8517 -5.8510 -5.8510 -4.7183 -4.7183 -4.7178 -4.7178 -3.0988 -3.0988 -3.0985 -3.0985 -1.9757 -1.9757 -1.9753 -1.9753 -1.9388 -1.9388 -1.9385 -1.9385 -0.6807 -0.6807 -0.6788 -0.6788 -0.1300 -0.1300 -0.1285 -0.1285 0.1432 0.1432 0.1439 0.1439 4.5040 4.5040 4.5067 4.5067 5.7010 5.7010 5.7019 5.7019 k = 0.2667 0.4658 0.3658 ( 8136 PWs) bands (ev): -6.9055 -6.9055 -6.9053 -6.9053 -5.8670 -5.8670 -5.8663 -5.8663 -4.6342 -4.6342 -4.6338 -4.6338 -3.0568 -3.0568 -3.0565 -3.0565 -2.0035 -2.0035 -2.0034 -2.0034 -1.9469 -1.9469 -1.9468 -1.9468 -0.6961 -0.6961 -0.6940 -0.6940 -0.1297 -0.1297 -0.1282 -0.1282 0.0902 0.0902 0.0909 0.0909 4.5052 4.5052 4.5080 4.5080 5.7043 5.7043 5.7046 5.7046 k = 0.2500 0.4658 0.3658 ( 8144 PWs) bands (ev): -6.9351 -6.9351 -6.9349 -6.9349 -5.8819 -5.8819 -5.8812 -5.8812 -4.5484 -4.5484 -4.5480 -4.5480 -3.0140 -3.0140 -3.0136 -3.0136 -2.0465 -2.0465 -2.0464 -2.0464 -1.9409 -1.9409 -1.9408 -1.9408 -0.7171 -0.7171 -0.7151 -0.7151 -0.1303 -0.1303 -0.1288 -0.1288 0.0402 0.0402 0.0410 0.0410 4.5061 4.5061 4.5090 4.5090 5.6831 5.6831 5.6836 5.6836 k = 0.2333 0.4658 0.3658 ( 8144 PWs) bands (ev): -6.9634 -6.9634 -6.9632 -6.9632 -5.8963 -5.8963 -5.8957 -5.8957 -4.4610 -4.4610 -4.4607 -4.4607 -2.9708 -2.9708 -2.9704 -2.9704 -2.0935 -2.0935 -2.0934 -2.0934 -1.9315 -1.9315 -1.9313 -1.9313 -0.7444 -0.7444 -0.7424 -0.7424 -0.1323 -0.1323 -0.1309 -0.1309 -0.0050 -0.0050 -0.0041 -0.0041 4.5068 4.5068 4.5096 4.5096 5.6443 5.6443 5.6453 5.6453 k = 0.2167 0.4658 0.3658 ( 8140 PWs) bands (ev): -6.9903 -6.9903 -6.9900 -6.9900 -5.9101 -5.9101 -5.9095 -5.9095 -4.3725 -4.3725 -4.3721 -4.3721 -2.9276 -2.9276 -2.9271 -2.9271 -2.1430 -2.1430 -2.1429 -2.1429 -1.9199 -1.9199 -1.9197 -1.9197 -0.7782 -0.7782 -0.7763 -0.7763 -0.1366 -0.1366 -0.1354 -0.1354 -0.0438 -0.0438 -0.0429 -0.0429 4.5071 4.5071 4.5099 4.5099 5.6002 5.6002 5.6015 5.6015 k = 0.2000 0.4658 0.3658 ( 8140 PWs) bands (ev): -7.0154 -7.0154 -7.0153 -7.0153 -5.9233 -5.9233 -5.9227 -5.9227 -4.2830 -4.2830 -4.2827 -4.2827 -2.8849 -2.8849 -2.8843 -2.8843 -2.1946 -2.1946 -2.1945 -2.1945 -1.9065 -1.9065 -1.9063 -1.9063 -0.8185 -0.8185 -0.8167 -0.8167 -0.1445 -0.1445 -0.1437 -0.1437 -0.0743 -0.0743 -0.0731 -0.0731 4.5071 4.5071 4.5099 4.5099 5.5566 5.5566 5.5582 5.5582 k = 0.1833 0.4658 0.3658 ( 8136 PWs) bands (ev): -7.0389 -7.0389 -7.0387 -7.0387 -5.9357 -5.9357 -5.9352 -5.9352 -4.1930 -4.1930 -4.1927 -4.1927 -2.8432 -2.8432 -2.8426 -2.8426 -2.2482 -2.2482 -2.2480 -2.2480 -1.8909 -1.8909 -1.8908 -1.8908 -0.8649 -0.8649 -0.8632 -0.8632 -0.1573 -0.1573 -0.1569 -0.1569 -0.0951 -0.0951 -0.0936 -0.0936 4.5069 4.5069 4.5096 4.5096 5.5160 5.5160 5.5179 5.5179 k = 0.1667 0.4658 0.3658 ( 8120 PWs) bands (ev): -7.0606 -7.0606 -7.0604 -7.0604 -5.9473 -5.9473 -5.9468 -5.9468 -4.1027 -4.1027 -4.1024 -4.1024 -2.8031 -2.8031 -2.8024 -2.8024 -2.3037 -2.3037 -2.3034 -2.3034 -1.8732 -1.8732 -1.8730 -1.8730 -0.9164 -0.9164 -0.9149 -0.9149 -0.1736 -0.1736 -0.1736 -0.1736 -0.1078 -0.1078 -0.1060 -0.1060 4.5064 4.5064 4.5090 4.5090 5.4797 5.4797 5.4819 5.4819 k = 0.1500 0.4658 0.3658 ( 8116 PWs) bands (ev): -7.0804 -7.0804 -7.0802 -7.0802 -5.9581 -5.9581 -5.9575 -5.9575 -4.0127 -4.0127 -4.0125 -4.0125 -2.7651 -2.7651 -2.7643 -2.7643 -2.3607 -2.3607 -2.3605 -2.3605 -1.8531 -1.8531 -1.8529 -1.8529 -0.9721 -0.9721 -0.9707 -0.9707 -0.1904 -0.1904 -0.1901 -0.1901 -0.1159 -0.1159 -0.1140 -0.1140 4.5056 4.5056 4.5081 4.5081 5.4482 5.4482 5.4506 5.4506 k = 0.1333 0.4658 0.3658 ( 8116 PWs) bands (ev): -7.0982 -7.0982 -7.0981 -7.0981 -5.9678 -5.9678 -5.9673 -5.9673 -3.9235 -3.9235 -3.9233 -3.9233 -2.7300 -2.7300 -2.7290 -2.7290 -2.4191 -2.4191 -2.4188 -2.4188 -1.8303 -1.8303 -1.8302 -1.8302 -1.0308 -1.0308 -1.0295 -1.0295 -0.2054 -0.2054 -0.2050 -0.2050 -0.1219 -0.1219 -0.1200 -0.1200 4.5044 4.5044 4.5069 4.5069 5.4216 5.4216 5.4243 5.4243 k = 0.1167 0.4658 0.3658 ( 8120 PWs) bands (ev): -7.1141 -7.1141 -7.1139 -7.1139 -5.9766 -5.9766 -5.9761 -5.9761 -3.8358 -3.8358 -3.8356 -3.8356 -2.6986 -2.6986 -2.6974 -2.6974 -2.4781 -2.4781 -2.4775 -2.4775 -1.8047 -1.8047 -1.8047 -1.8047 -1.0912 -1.0912 -1.0901 -1.0901 -0.2180 -0.2180 -0.2175 -0.2175 -0.1270 -0.1270 -0.1251 -0.1251 4.5031 4.5031 4.5054 4.5054 5.3998 5.3998 5.4028 5.4028 k = 0.1000 0.4658 0.3658 ( 8128 PWs) bands (ev): -7.1279 -7.1279 -7.1277 -7.1277 -5.9843 -5.9843 -5.9838 -5.9838 -3.7503 -3.7503 -3.7502 -3.7502 -2.6729 -2.6729 -2.6712 -2.6712 -2.5357 -2.5357 -2.5348 -2.5348 -1.7763 -1.7763 -1.7763 -1.7763 -1.1522 -1.1522 -1.1512 -1.1512 -0.2283 -0.2283 -0.2276 -0.2276 -0.1315 -0.1315 -0.1297 -0.1297 4.5015 4.5015 4.5038 4.5038 5.3827 5.3827 5.3860 5.3860 k = 0.0833 0.4658 0.3658 ( 8128 PWs) bands (ev): -7.1397 -7.1397 -7.1395 -7.1395 -5.9909 -5.9909 -5.9904 -5.9904 -3.6684 -3.6684 -3.6683 -3.6683 -2.6601 -2.6601 -2.6575 -2.6575 -2.5844 -2.5844 -2.5827 -2.5827 -1.7451 -1.7451 -1.7449 -1.7449 -1.2127 -1.2127 -1.2119 -1.2119 -0.2364 -0.2364 -0.2357 -0.2357 -0.1355 -0.1355 -0.1337 -0.1337 4.4999 4.4999 4.5020 4.5020 5.3696 5.3696 5.3732 5.3732 k = 0.0667 0.4658 0.3658 ( 8120 PWs) bands (ev): -7.1493 -7.1493 -7.1491 -7.1491 -5.9963 -5.9963 -5.9958 -5.9958 -3.5920 -3.5920 -3.5919 -3.5919 -2.6828 -2.6828 -2.6805 -2.6805 -2.5987 -2.5987 -2.5974 -2.5974 -1.7112 -1.7112 -1.7109 -1.7109 -1.2717 -1.2717 -1.2710 -1.2710 -0.2427 -0.2427 -0.2419 -0.2419 -0.1390 -0.1390 -0.1372 -0.1372 4.4983 4.4983 4.5003 4.5003 5.3601 5.3601 5.3639 5.3639 k = 0.0500 0.4658 0.3658 ( 8108 PWs) bands (ev): -7.1568 -7.1568 -7.1567 -7.1567 -6.0006 -6.0006 -6.0001 -6.0001 -3.5237 -3.5237 -3.5236 -3.5236 -2.7283 -2.7283 -2.7268 -2.7268 -2.5898 -2.5898 -2.5893 -2.5893 -1.6754 -1.6754 -1.6750 -1.6750 -1.3276 -1.3276 -1.3270 -1.3270 -0.2473 -0.2473 -0.2465 -0.2465 -0.1419 -0.1419 -0.1401 -0.1401 4.4968 4.4968 4.4988 4.4988 5.3535 5.3535 5.3575 5.3575 k = 0.0333 0.4658 0.3658 ( 8092 PWs) bands (ev): -7.1622 -7.1622 -7.1621 -7.1621 -6.0036 -6.0036 -6.0031 -6.0031 -3.4678 -3.4678 -3.4677 -3.4677 -2.7714 -2.7714 -2.7701 -2.7701 -2.5800 -2.5800 -2.5799 -2.5799 -1.6394 -1.6394 -1.6390 -1.6390 -1.3782 -1.3782 -1.3777 -1.3777 -0.2504 -0.2504 -0.2496 -0.2496 -0.1440 -0.1440 -0.1422 -0.1422 4.4957 4.4957 4.4977 4.4977 5.3493 5.3493 5.3535 5.3535 k = 0.0167 0.4658 0.3658 ( 8084 PWs) bands (ev): -7.1655 -7.1655 -7.1653 -7.1653 -6.0055 -6.0055 -6.0050 -6.0050 -3.4300 -3.4300 -3.4300 -3.4300 -2.8020 -2.8020 -2.8008 -2.8008 -2.5736 -2.5736 -2.5736 -2.5736 -1.6084 -1.6084 -1.6078 -1.6078 -1.4181 -1.4181 -1.4178 -1.4178 -0.2523 -0.2523 -0.2514 -0.2514 -0.1453 -0.1453 -0.1436 -0.1436 4.4950 4.4950 4.4969 4.4969 5.3470 5.3470 5.3513 5.3513 k = 0.0000 0.4658 0.3658 ( 8096 PWs) bands (ev): -7.1665 -7.1665 -7.1664 -7.1664 -6.0061 -6.0061 -6.0056 -6.0056 -3.4165 -3.4165 -3.4165 -3.4165 -2.8132 -2.8132 -2.8121 -2.8121 -2.5714 -2.5714 -2.5714 -2.5714 -1.5946 -1.5946 -1.5939 -1.5939 -1.4350 -1.4350 -1.4348 -1.4348 -0.2529 -0.2529 -0.2520 -0.2520 -0.1457 -0.1457 -0.1440 -0.1440 4.4948 4.4948 4.4966 4.4966 5.3463 5.3463 5.3506 5.3506 k = 0.0000 0.4658 0.3658 ( 8096 PWs) bands (ev): -7.1665 -7.1665 -7.1664 -7.1664 -6.0061 -6.0061 -6.0056 -6.0056 -3.4165 -3.4165 -3.4165 -3.4165 -2.8132 -2.8132 -2.8121 -2.8121 -2.5714 -2.5714 -2.5714 -2.5714 -1.5946 -1.5946 -1.5939 -1.5939 -1.4350 -1.4350 -1.4348 -1.4348 -0.2529 -0.2529 -0.2520 -0.2520 -0.1457 -0.1457 -0.1440 -0.1440 4.4948 4.4948 4.4966 4.4966 5.3463 5.3463 5.3506 5.3506 k = 0.0000 0.4492 0.3658 ( 8090 PWs) bands (ev): -7.1695 -7.1695 -7.1693 -7.1693 -6.0011 -6.0011 -6.0006 -6.0006 -3.4169 -3.4169 -3.4168 -3.4168 -2.8255 -2.8255 -2.8244 -2.8244 -2.5576 -2.5576 -2.5574 -2.5574 -1.5976 -1.5976 -1.5970 -1.5970 -1.4313 -1.4313 -1.4311 -1.4311 -0.2788 -0.2788 -0.2783 -0.2783 -0.1250 -0.1250 -0.1238 -0.1238 4.4937 4.4937 4.4955 4.4955 5.3469 5.3469 5.3511 5.3511 k = 0.0000 0.4326 0.3658 ( 8098 PWs) bands (ev): -7.1780 -7.1780 -7.1779 -7.1779 -5.9864 -5.9864 -5.9859 -5.9859 -3.4179 -3.4179 -3.4179 -3.4179 -2.8562 -2.8562 -2.8554 -2.8554 -2.5222 -2.5222 -2.5218 -2.5218 -1.6061 -1.6061 -1.6055 -1.6055 -1.4210 -1.4210 -1.4207 -1.4207 -0.3326 -0.3326 -0.3325 -0.3325 -0.0876 -0.0876 -0.0867 -0.0867 4.4903 4.4903 4.4921 4.4921 5.3486 5.3486 5.3528 5.3528 k = 0.0000 0.4159 0.3658 ( 8108 PWs) bands (ev): -7.1918 -7.1918 -7.1916 -7.1916 -5.9624 -5.9624 -5.9620 -5.9620 -3.4197 -3.4197 -3.4196 -3.4196 -2.8960 -2.8960 -2.8953 -2.8953 -2.4747 -2.4747 -2.4742 -2.4742 -1.6182 -1.6182 -1.6178 -1.6178 -1.4060 -1.4060 -1.4055 -1.4055 -0.3974 -0.3974 -0.3973 -0.3973 -0.0502 -0.0502 -0.0496 -0.0496 4.4846 4.4846 4.4863 4.4863 5.3511 5.3511 5.3552 5.3552 k = 0.0000 0.3993 0.3658 ( 8102 PWs) bands (ev): -7.2101 -7.2101 -7.2099 -7.2099 -5.9299 -5.9299 -5.9294 -5.9294 -3.4220 -3.4220 -3.4220 -3.4220 -2.9392 -2.9392 -2.9387 -2.9387 -2.4208 -2.4208 -2.4202 -2.4202 -1.6323 -1.6323 -1.6320 -1.6320 -1.3877 -1.3877 -1.3871 -1.3871 -0.4689 -0.4689 -0.4686 -0.4686 -0.0166 -0.0166 -0.0161 -0.0161 4.4762 4.4762 4.4777 4.4777 5.3541 5.3541 5.3580 5.3580 k = 0.0000 0.3827 0.3658 ( 8112 PWs) bands (ev): -7.2321 -7.2321 -7.2320 -7.2320 -5.8896 -5.8896 -5.8892 -5.8892 -3.4250 -3.4250 -3.4250 -3.4250 -2.9833 -2.9833 -2.9829 -2.9829 -2.3635 -2.3635 -2.3627 -2.3627 -1.6472 -1.6472 -1.6471 -1.6471 -1.3677 -1.3677 -1.3670 -1.3670 -0.5455 -0.5455 -0.5451 -0.5451 0.0124 0.0124 0.0128 0.0128 4.4648 4.4648 4.4661 4.4661 5.3571 5.3571 5.3608 5.3608 k = 0.0000 0.3660 0.3658 ( 8124 PWs) bands (ev): -7.2570 -7.2570 -7.2569 -7.2569 -5.8425 -5.8425 -5.8421 -5.8421 -3.4286 -3.4286 -3.4286 -3.4286 -3.0268 -3.0268 -3.0266 -3.0266 -2.3042 -2.3042 -2.3033 -2.3033 -1.6622 -1.6622 -1.6621 -1.6621 -1.3469 -1.3469 -1.3460 -1.3460 -0.6260 -0.6260 -0.6256 -0.6256 0.0366 0.0366 0.0368 0.0368 4.4502 4.4502 4.4513 4.4513 5.3598 5.3598 5.3633 5.3633 k = 0.0000 0.3494 0.3658 ( 8120 PWs) bands (ev): -7.2841 -7.2841 -7.2840 -7.2840 -5.7894 -5.7894 -5.7890 -5.7890 -3.4327 -3.4327 -3.4327 -3.4327 -3.0692 -3.0692 -3.0691 -3.0691 -2.2442 -2.2442 -2.2432 -2.2432 -1.6765 -1.6765 -1.6763 -1.6763 -1.3262 -1.3262 -1.3250 -1.3250 -0.7093 -0.7093 -0.7088 -0.7088 0.0560 0.0560 0.0561 0.0561 4.4321 4.4321 4.4330 4.4330 5.3618 5.3618 5.3651 5.3651 k = 0.0000 0.3327 0.3658 ( 8124 PWs) bands (ev): -7.3125 -7.3125 -7.3124 -7.3124 -5.7312 -5.7312 -5.7308 -5.7308 -3.4373 -3.4373 -3.4372 -3.4372 -3.1099 -3.1099 -3.1099 -3.1099 -2.1848 -2.1848 -2.1837 -2.1837 -1.6896 -1.6896 -1.6892 -1.6892 -1.3067 -1.3067 -1.3053 -1.3053 -0.7936 -0.7936 -0.7930 -0.7930 0.0705 0.0705 0.0706 0.0706 4.4105 4.4105 4.4111 4.4111 5.3630 5.3630 5.3660 5.3660 k = 0.0000 0.3161 0.3658 ( 8120 PWs) bands (ev): -7.3418 -7.3418 -7.3417 -7.3417 -5.6684 -5.6684 -5.6680 -5.6680 -3.4423 -3.4423 -3.4422 -3.4422 -3.1488 -3.1488 -3.1486 -3.1486 -2.1274 -2.1274 -2.1262 -2.1262 -1.7007 -1.7007 -1.6999 -1.6999 -1.2902 -1.2902 -1.2884 -1.2884 -0.8766 -0.8766 -0.8758 -0.8758 0.0804 0.0804 0.0805 0.0805 4.3853 4.3853 4.3857 4.3857 5.3634 5.3634 5.3662 5.3662 k = 0.0000 0.2995 0.3658 ( 8112 PWs) bands (ev): -7.3713 -7.3713 -7.3712 -7.3712 -5.6018 -5.6018 -5.6015 -5.6015 -3.4476 -3.4476 -3.4474 -3.4474 -3.1855 -3.1855 -3.1852 -3.1852 -2.0741 -2.0741 -2.0728 -2.0728 -1.7088 -1.7088 -1.7076 -1.7076 -1.2798 -1.2798 -1.2774 -1.2774 -0.9538 -0.9538 -0.9527 -0.9527 0.0857 0.0857 0.0860 0.0860 4.3567 4.3567 4.3568 4.3568 5.3630 5.3630 5.3655 5.3655 k = 0.0000 0.2828 0.3658 ( 8104 PWs) bands (ev): -7.4007 -7.4007 -7.4007 -7.4007 -5.5321 -5.5321 -5.5317 -5.5317 -3.4532 -3.4532 -3.4530 -3.4530 -3.2198 -3.2198 -3.2194 -3.2194 -2.0279 -2.0279 -2.0267 -2.0267 -1.7127 -1.7127 -1.7110 -1.7110 -1.2812 -1.2812 -1.2779 -1.2779 -1.0175 -1.0175 -1.0160 -1.0160 0.0866 0.0866 0.0870 0.0870 4.3247 4.3247 4.3248 4.3248 5.3619 5.3619 5.3642 5.3642 k = 0.0000 0.2662 0.3658 ( 8094 PWs) bands (ev): -7.4296 -7.4296 -7.4296 -7.4296 -5.4596 -5.4596 -5.4593 -5.4593 -3.4589 -3.4589 -3.4586 -3.4586 -3.2516 -3.2516 -3.2510 -3.2510 -1.9930 -1.9930 -1.9919 -1.9919 -1.7118 -1.7118 -1.7095 -1.7095 -1.3005 -1.3005 -1.2965 -1.2965 -1.0577 -1.0577 -1.0559 -1.0559 0.0832 0.0832 0.0837 0.0837 4.2898 4.2898 4.2901 4.2901 5.3603 5.3603 5.3624 5.3624 k = 0.0000 0.2496 0.3658 ( 8092 PWs) bands (ev): -7.4577 -7.4577 -7.4577 -7.4577 -5.3851 -5.3851 -5.3848 -5.3848 -3.4646 -3.4646 -3.4644 -3.4644 -3.2807 -3.2807 -3.2800 -3.2800 -1.9733 -1.9733 -1.9722 -1.9722 -1.7081 -1.7081 -1.7053 -1.7053 -1.3337 -1.3337 -1.3294 -1.3294 -1.0719 -1.0719 -1.0703 -1.0703 0.0755 0.0755 0.0762 0.0762 4.2526 4.2526 4.2531 4.2531 5.3583 5.3583 5.3603 5.3603 k = 0.0000 0.2329 0.3658 ( 8104 PWs) bands (ev): -7.4847 -7.4847 -7.4847 -7.4847 -5.3090 -5.3090 -5.3087 -5.3087 -3.4703 -3.4703 -3.4700 -3.4700 -3.3070 -3.3070 -3.3062 -3.3062 -1.9711 -1.9711 -1.9699 -1.9699 -1.7088 -1.7088 -1.7058 -1.7058 -1.3624 -1.3624 -1.3583 -1.3583 -1.0688 -1.0688 -1.0674 -1.0674 0.0637 0.0637 0.0644 0.0644 4.2137 4.2137 4.2144 4.2144 5.3562 5.3562 5.3580 5.3580 k = 0.0000 0.2163 0.3658 ( 8110 PWs) bands (ev): -7.5105 -7.5105 -7.5105 -7.5105 -5.2319 -5.2319 -5.2317 -5.2317 -3.4757 -3.4757 -3.4754 -3.4754 -3.3303 -3.3303 -3.3295 -3.3295 -1.9873 -1.9873 -1.9858 -1.9858 -1.7225 -1.7225 -1.7201 -1.7201 -1.3680 -1.3680 -1.3647 -1.3647 -1.0571 -1.0571 -1.0560 -1.0560 0.0477 0.0477 0.0486 0.0486 4.1738 4.1738 4.1746 4.1746 5.3541 5.3541 5.3558 5.3558 k = 0.0000 0.1996 0.3658 ( 8112 PWs) bands (ev): -7.5349 -7.5349 -7.5348 -7.5348 -5.1544 -5.1544 -5.1542 -5.1542 -3.4806 -3.4806 -3.4803 -3.4803 -3.3505 -3.3505 -3.3496 -3.3496 -2.0228 -2.0228 -2.0210 -2.0210 -1.7483 -1.7483 -1.7470 -1.7470 -1.3459 -1.3459 -1.3436 -1.3436 -1.0416 -1.0416 -1.0408 -1.0408 0.0277 0.0277 0.0287 0.0287 4.1336 4.1336 4.1345 4.1345 5.3521 5.3521 5.3537 5.3537 k = 0.0000 0.1830 0.3658 ( 8106 PWs) bands (ev): -7.5577 -7.5577 -7.5576 -7.5576 -5.0772 -5.0772 -5.0770 -5.0770 -3.4849 -3.4849 -3.4845 -3.4845 -3.3675 -3.3675 -3.3665 -3.3665 -2.0777 -2.0777 -2.0756 -2.0756 -1.7766 -1.7766 -1.7762 -1.7762 -1.3034 -1.3034 -1.3019 -1.3019 -1.0247 -1.0247 -1.0241 -1.0241 0.0038 0.0038 0.0049 0.0049 4.0937 4.0937 4.0947 4.0947 5.3505 5.3505 5.3520 5.3520 k = 0.0000 0.1664 0.3658 ( 8106 PWs) bands (ev): -7.5788 -7.5788 -7.5788 -7.5788 -5.0010 -5.0010 -5.0008 -5.0008 -3.4883 -3.4883 -3.4880 -3.4880 -3.3810 -3.3810 -3.3800 -3.3800 -2.1490 -2.1490 -2.1468 -2.1468 -1.8010 -1.8010 -1.8009 -1.8009 -1.2487 -1.2487 -1.2479 -1.2479 -1.0076 -1.0076 -1.0071 -1.0071 -0.0240 -0.0240 -0.0228 -0.0228 4.0549 4.0549 4.0559 4.0559 5.3492 5.3492 5.3506 5.3506 k = 0.0000 0.1497 0.3658 ( 8106 PWs) bands (ev): -7.5981 -7.5981 -7.5981 -7.5981 -4.9267 -4.9267 -4.9266 -4.9266 -3.4906 -3.4906 -3.4904 -3.4904 -3.3909 -3.3909 -3.3898 -3.3898 -2.2317 -2.2317 -2.2295 -2.2295 -1.8203 -1.8203 -1.8199 -1.8199 -1.1872 -1.1872 -1.1870 -1.1870 -0.9910 -0.9910 -0.9906 -0.9906 -0.0554 -0.0554 -0.0542 -0.0542 4.0179 4.0179 4.0189 4.0189 5.3484 5.3484 5.3497 5.3497 k = 0.0000 0.1331 0.3658 ( 8118 PWs) bands (ev): -7.6156 -7.6156 -7.6156 -7.6156 -4.8553 -4.8553 -4.8552 -4.8552 -3.4920 -3.4920 -3.4918 -3.4918 -3.3964 -3.3964 -3.3954 -3.3954 -2.3208 -2.3208 -2.3188 -2.3188 -1.8350 -1.8350 -1.8345 -1.8345 -1.1223 -1.1223 -1.1222 -1.1222 -0.9754 -0.9754 -0.9750 -0.9750 -0.0904 -0.0904 -0.0891 -0.0891 3.9832 3.9832 3.9842 3.9842 5.3481 5.3481 5.3493 5.3493 k = 0.0000 0.1165 0.3658 ( 8112 PWs) bands (ev): -7.6311 -7.6311 -7.6311 -7.6311 -4.7879 -4.7879 -4.7878 -4.7878 -3.4926 -3.4926 -3.4925 -3.4925 -3.3972 -3.3972 -3.3961 -3.3961 -2.4125 -2.4125 -2.4106 -2.4106 -1.8464 -1.8464 -1.8460 -1.8460 -1.0558 -1.0558 -1.0555 -1.0555 -0.9609 -0.9609 -0.9607 -0.9607 -0.1285 -0.1285 -0.1272 -0.1272 3.9514 3.9514 3.9523 3.9523 5.3483 5.3483 5.3494 5.3494 k = 0.0000 0.0998 0.3658 ( 8122 PWs) bands (ev): -7.6447 -7.6447 -7.6447 -7.6447 -4.7257 -4.7257 -4.7256 -4.7256 -3.4929 -3.4929 -3.4928 -3.4928 -3.3923 -3.3923 -3.3913 -3.3913 -2.5038 -2.5038 -2.5021 -2.5021 -1.8555 -1.8555 -1.8551 -1.8551 -0.9893 -0.9893 -0.9887 -0.9887 -0.9479 -0.9479 -0.9478 -0.9478 -0.1694 -0.1694 -0.1681 -0.1681 3.9229 3.9229 3.9237 3.9237 5.3489 5.3489 5.3498 5.3498 k = 0.0000 0.0832 0.3658 ( 8106 PWs) bands (ev): -7.6563 -7.6563 -7.6563 -7.6563 -4.6700 -4.6700 -4.6700 -4.6700 -3.4932 -3.4932 -3.4932 -3.4932 -3.3813 -3.3813 -3.3803 -3.3803 -2.5923 -2.5923 -2.5907 -2.5907 -1.8626 -1.8626 -1.8623 -1.8623 -0.9379 -0.9379 -0.9375 -0.9375 -0.9225 -0.9225 -0.9221 -0.9221 -0.2124 -0.2124 -0.2111 -0.2111 3.8981 3.8981 3.8989 3.8989 5.3498 5.3498 5.3506 5.3506 k = 0.0000 0.0665 0.3658 ( 8106 PWs) bands (ev): -7.6658 -7.6658 -7.6658 -7.6658 -4.6223 -4.6223 -4.6223 -4.6223 -3.4937 -3.4937 -3.4937 -3.4937 -3.3645 -3.3645 -3.3636 -3.3636 -2.6752 -2.6752 -2.6738 -2.6738 -1.8682 -1.8682 -1.8679 -1.8679 -0.9279 -0.9279 -0.9277 -0.9277 -0.8601 -0.8601 -0.8594 -0.8594 -0.2565 -0.2565 -0.2552 -0.2552 3.8775 3.8775 3.8781 3.8781 5.3509 5.3509 5.3515 5.3515 k = 0.0000 0.0499 0.3658 ( 8122 PWs) bands (ev): -7.6732 -7.6732 -7.6732 -7.6732 -4.5837 -4.5837 -4.5837 -4.5837 -3.4944 -3.4944 -3.4943 -3.4943 -3.3434 -3.3434 -3.3426 -3.3426 -2.7494 -2.7494 -2.7482 -2.7482 -1.8724 -1.8724 -1.8722 -1.8722 -0.9204 -0.9204 -0.9203 -0.9203 -0.8018 -0.8018 -0.8011 -0.8011 -0.2998 -0.2998 -0.2987 -0.2987 3.8612 3.8612 3.8616 3.8616 5.3520 5.3520 5.3525 5.3525 k = 0.0000 0.0333 0.3658 ( 8116 PWs) bands (ev): -7.6785 -7.6785 -7.6785 -7.6785 -4.5553 -4.5553 -4.5553 -4.5553 -3.4950 -3.4950 -3.4950 -3.4950 -3.3213 -3.3213 -3.3206 -3.3206 -2.8102 -2.8102 -2.8093 -2.8093 -1.8753 -1.8753 -1.8752 -1.8752 -0.9151 -0.9151 -0.9150 -0.9150 -0.7515 -0.7515 -0.7508 -0.7508 -0.3391 -0.3391 -0.3382 -0.3382 3.8494 3.8494 3.8497 3.8497 5.3529 5.3529 5.3533 5.3533 k = 0.0000 0.0166 0.3658 ( 8110 PWs) bands (ev): -7.6817 -7.6817 -7.6817 -7.6817 -4.5379 -4.5379 -4.5379 -4.5379 -3.4955 -3.4955 -3.4954 -3.4954 -3.3034 -3.3034 -3.3030 -3.3030 -2.8514 -2.8514 -2.8509 -2.8509 -1.8770 -1.8770 -1.8769 -1.8769 -0.9118 -0.9118 -0.9118 -0.9118 -0.7152 -0.7152 -0.7148 -0.7148 -0.3685 -0.3685 -0.3680 -0.3680 3.8423 3.8423 3.8425 3.8425 5.3536 5.3536 5.3537 5.3537 k = 0.0000 0.0000 0.3658 ( 8106 PWs) bands (ev): -7.6828 -7.6828 -7.6828 -7.6828 -4.5320 -4.5320 -4.5320 -4.5320 -3.4956 -3.4956 -3.4956 -3.4956 -3.2963 -3.2963 -3.2963 -3.2963 -2.8661 -2.8661 -2.8661 -2.8661 -1.8775 -1.8775 -1.8775 -1.8775 -0.9107 -0.9107 -0.9107 -0.9107 -0.7014 -0.7014 -0.7014 -0.7014 -0.3797 -0.3797 -0.3797 -0.3797 3.8400 3.8400 3.8400 3.8400 5.3539 5.3539 5.3539 5.3539 k = 0.0000 0.4658-0.0000 ( 8140 PWs) bands (ev): -7.3204 -7.3204 -7.3204 -7.3204 -5.4706 -5.4706 -5.4706 -5.4706 -3.9680 -3.9680 -3.9680 -3.9680 -3.0623 -3.0623 -3.0623 -3.0623 -2.7593 -2.7593 -2.7593 -2.7593 -1.4555 -1.4555 -1.4555 -1.4555 -0.5736 -0.5736 -0.5736 -0.5736 -0.4139 -0.4139 -0.4139 -0.4139 -0.2603 -0.2603 -0.2603 -0.2603 4.1511 4.1511 4.1511 4.1511 5.6102 5.6102 5.6102 5.6102 k = 0.0000 0.4658 0.0166 ( 8146 PWs) bands (ev): -7.3198 -7.3198 -7.3198 -7.3198 -5.4740 -5.4740 -5.4739 -5.4739 -3.9640 -3.9640 -3.9639 -3.9639 -3.0619 -3.0619 -3.0618 -3.0618 -2.7585 -2.7585 -2.7585 -2.7585 -1.4569 -1.4569 -1.4568 -1.4568 -0.5806 -0.5806 -0.5800 -0.5800 -0.4094 -0.4094 -0.4088 -0.4088 -0.2601 -0.2601 -0.2601 -0.2601 4.1528 4.1528 4.1529 4.1529 5.6055 5.6055 5.6057 5.6057 k = 0.0000 0.4658 0.0333 ( 8154 PWs) bands (ev): -7.3179 -7.3179 -7.3179 -7.3179 -5.4841 -5.4841 -5.4840 -5.4840 -3.9522 -3.9522 -3.9519 -3.9519 -3.0606 -3.0606 -3.0604 -3.0604 -2.7564 -2.7564 -2.7562 -2.7562 -1.4611 -1.4611 -1.4609 -1.4609 -0.5989 -0.5989 -0.5980 -0.5980 -0.3971 -0.3971 -0.3961 -0.3961 -0.2594 -0.2594 -0.2593 -0.2593 4.1579 4.1579 4.1581 4.1581 5.5952 5.5952 5.5957 5.5957 k = 0.0000 0.4658 0.0499 ( 8142 PWs) bands (ev): -7.3147 -7.3147 -7.3147 -7.3147 -5.5005 -5.5005 -5.5002 -5.5002 -3.9330 -3.9330 -3.9326 -3.9326 -3.0584 -3.0584 -3.0580 -3.0580 -2.7527 -2.7527 -2.7525 -2.7525 -1.4678 -1.4678 -1.4675 -1.4675 -0.6251 -0.6251 -0.6240 -0.6240 -0.3806 -0.3806 -0.3793 -0.3793 -0.2582 -0.2582 -0.2581 -0.2581 4.1663 4.1663 4.1666 4.1666 5.5834 5.5834 5.5840 5.5840 k = 0.0000 0.4658 0.0665 ( 8134 PWs) bands (ev): -7.3103 -7.3103 -7.3103 -7.3103 -5.5223 -5.5223 -5.5221 -5.5221 -3.9072 -3.9072 -3.9067 -3.9067 -3.0551 -3.0551 -3.0546 -3.0546 -2.7476 -2.7476 -2.7474 -2.7474 -1.4770 -1.4770 -1.4766 -1.4766 -0.6568 -0.6568 -0.6556 -0.6556 -0.3624 -0.3624 -0.3609 -0.3609 -0.2564 -0.2564 -0.2563 -0.2563 4.1778 4.1778 4.1783 4.1783 5.5712 5.5712 5.5720 5.5720 k = 0.0000 0.4658 0.0831 ( 8126 PWs) bands (ev): -7.3048 -7.3048 -7.3047 -7.3047 -5.5490 -5.5490 -5.5486 -5.5486 -3.8759 -3.8759 -3.8752 -3.8752 -3.0506 -3.0506 -3.0500 -3.0500 -2.7412 -2.7412 -2.7409 -2.7409 -1.4883 -1.4883 -1.4878 -1.4878 -0.6925 -0.6925 -0.6913 -0.6913 -0.3440 -0.3440 -0.3425 -0.3425 -0.2541 -0.2541 -0.2538 -0.2538 4.1923 4.1923 4.1929 4.1929 5.5590 5.5590 5.5600 5.5600 k = 0.0000 0.4658 0.0998 ( 8140 PWs) bands (ev): -7.2981 -7.2981 -7.2981 -7.2981 -5.5794 -5.5794 -5.5791 -5.5791 -3.8400 -3.8400 -3.8393 -3.8393 -3.0449 -3.0449 -3.0442 -3.0442 -2.7334 -2.7334 -2.7331 -2.7331 -1.5014 -1.5014 -1.5008 -1.5008 -0.7316 -0.7316 -0.7304 -0.7304 -0.3266 -0.3266 -0.3250 -0.3250 -0.2509 -0.2509 -0.2506 -0.2506 4.2094 4.2094 4.2101 4.2101 5.5469 5.5469 5.5481 5.5481 k = 0.0000 0.4658 0.1164 ( 8136 PWs) bands (ev): -7.2905 -7.2905 -7.2904 -7.2904 -5.6129 -5.6129 -5.6125 -5.6125 -3.8009 -3.8009 -3.8000 -3.8000 -3.0377 -3.0377 -3.0369 -3.0369 -2.7245 -2.7245 -2.7241 -2.7241 -1.5160 -1.5160 -1.5153 -1.5153 -0.7735 -0.7735 -0.7723 -0.7723 -0.3107 -0.3107 -0.3091 -0.3091 -0.2466 -0.2466 -0.2462 -0.2462 4.2289 4.2289 4.2297 4.2297 5.5346 5.5346 5.5360 5.5360 k = 0.0000 0.4658 0.1330 ( 8148 PWs) bands (ev): -7.2819 -7.2819 -7.2818 -7.2818 -5.6484 -5.6484 -5.6480 -5.6480 -3.7596 -3.7596 -3.7587 -3.7587 -3.0289 -3.0289 -3.0280 -3.0280 -2.7144 -2.7144 -2.7141 -2.7141 -1.5315 -1.5315 -1.5308 -1.5308 -0.8179 -0.8179 -0.8167 -0.8167 -0.2970 -0.2970 -0.2955 -0.2955 -0.2408 -0.2408 -0.2403 -0.2403 4.2503 4.2503 4.2512 4.2512 5.5218 5.5218 5.5235 5.5235 k = 0.0000 0.4658 0.1496 ( 8142 PWs) bands (ev): -7.2724 -7.2724 -7.2724 -7.2724 -5.6853 -5.6853 -5.6848 -5.6848 -3.7174 -3.7174 -3.7165 -3.7165 -3.0182 -3.0182 -3.0174 -3.0174 -2.7033 -2.7033 -2.7030 -2.7030 -1.5476 -1.5476 -1.5469 -1.5469 -0.8646 -0.8646 -0.8635 -0.8635 -0.2861 -0.2861 -0.2847 -0.2847 -0.2333 -0.2333 -0.2325 -0.2325 4.2732 4.2732 4.2742 4.2742 5.5084 5.5084 5.5104 5.5104 k = 0.0000 0.4658 0.1663 ( 8138 PWs) bands (ev): -7.2624 -7.2624 -7.2623 -7.2623 -5.7226 -5.7226 -5.7222 -5.7222 -3.6754 -3.6754 -3.6745 -3.6745 -3.0055 -3.0055 -3.0047 -3.0047 -2.6914 -2.6914 -2.6911 -2.6911 -1.5637 -1.5637 -1.5629 -1.5629 -0.9133 -0.9133 -0.9122 -0.9122 -0.2778 -0.2778 -0.2766 -0.2766 -0.2241 -0.2241 -0.2231 -0.2231 4.2971 4.2971 4.2983 4.2983 5.4940 5.4940 5.4963 5.4963 k = 0.0000 0.4658 0.1829 ( 8134 PWs) bands (ev): -7.2518 -7.2518 -7.2517 -7.2517 -5.7598 -5.7598 -5.7594 -5.7594 -3.6347 -3.6347 -3.6338 -3.6338 -2.9906 -2.9906 -2.9899 -2.9899 -2.6788 -2.6788 -2.6785 -2.6785 -1.5793 -1.5793 -1.5785 -1.5785 -0.9636 -0.9636 -0.9625 -0.9625 -0.2718 -0.2718 -0.2707 -0.2707 -0.2139 -0.2139 -0.2127 -0.2127 4.3216 4.3216 4.3229 4.3229 5.4786 5.4786 5.4813 5.4813 k = 0.0000 0.4658 0.1995 ( 8126 PWs) bands (ev): -7.2409 -7.2409 -7.2407 -7.2407 -5.7963 -5.7963 -5.7958 -5.7958 -3.5962 -3.5962 -3.5953 -3.5953 -2.9736 -2.9736 -2.9730 -2.9730 -2.6657 -2.6657 -2.6654 -2.6654 -1.5938 -1.5938 -1.5931 -1.5931 -1.0152 -1.0152 -1.0142 -1.0142 -0.2674 -0.2674 -0.2664 -0.2664 -0.2034 -0.2034 -0.2021 -0.2021 4.3461 4.3461 4.3475 4.3475 5.4624 5.4624 5.4653 5.4653 k = 0.0000 0.4658 0.2161 ( 8122 PWs) bands (ev): -7.2298 -7.2298 -7.2297 -7.2297 -5.8313 -5.8313 -5.8308 -5.8308 -3.5608 -3.5608 -3.5600 -3.5600 -2.9546 -2.9546 -2.9542 -2.9542 -2.6523 -2.6523 -2.6521 -2.6521 -1.6067 -1.6067 -1.6059 -1.6059 -1.0677 -1.0677 -1.0667 -1.0667 -0.2640 -0.2640 -0.2631 -0.2631 -0.1931 -0.1931 -0.1917 -0.1917 4.3702 4.3702 4.3717 4.3717 5.4455 5.4455 5.4488 5.4488 k = 0.0000 0.4658 0.2328 ( 8110 PWs) bands (ev): -7.2189 -7.2189 -7.2188 -7.2188 -5.8644 -5.8644 -5.8640 -5.8640 -3.5290 -3.5290 -3.5283 -3.5283 -2.9340 -2.9340 -2.9338 -2.9338 -2.6388 -2.6388 -2.6387 -2.6387 -1.6172 -1.6172 -1.6165 -1.6165 -1.1206 -1.1206 -1.1197 -1.1197 -0.2614 -0.2614 -0.2604 -0.2604 -0.1836 -0.1836 -0.1821 -0.1821 4.3934 4.3934 4.3949 4.3949 5.4285 5.4285 5.4320 5.4320 k = 0.0000 0.4658 0.2494 ( 8106 PWs) bands (ev): -7.2084 -7.2084 -7.2082 -7.2082 -5.8951 -5.8951 -5.8946 -5.8946 -3.5013 -3.5013 -3.5006 -3.5006 -2.9124 -2.9124 -2.9124 -2.9124 -2.6257 -2.6257 -2.6256 -2.6256 -1.6248 -1.6248 -1.6242 -1.6242 -1.1732 -1.1732 -1.1724 -1.1724 -0.2592 -0.2592 -0.2583 -0.2583 -0.1749 -0.1749 -0.1734 -0.1734 4.4151 4.4151 4.4167 4.4167 5.4119 5.4119 5.4155 5.4155 k = 0.0000 0.4658 0.2660 ( 8106 PWs) bands (ev): -7.1985 -7.1985 -7.1983 -7.1983 -5.9229 -5.9229 -5.9224 -5.9224 -3.4777 -3.4777 -3.4772 -3.4772 -2.8908 -2.8908 -2.8906 -2.8906 -2.6131 -2.6131 -2.6131 -2.6131 -1.6289 -1.6289 -1.6284 -1.6284 -1.2250 -1.2250 -1.2243 -1.2243 -0.2574 -0.2574 -0.2566 -0.2566 -0.1673 -0.1673 -0.1657 -0.1657 4.4349 4.4349 4.4366 4.4366 5.3961 5.3961 5.4000 5.4000 k = 0.0000 0.4658 0.2826 ( 8098 PWs) bands (ev): -7.1894 -7.1894 -7.1893 -7.1893 -5.9473 -5.9473 -5.9468 -5.9468 -3.4582 -3.4582 -3.4579 -3.4579 -2.8701 -2.8701 -2.8696 -2.8696 -2.6016 -2.6016 -2.6016 -2.6016 -1.6291 -1.6291 -1.6288 -1.6288 -1.2749 -1.2749 -1.2743 -1.2743 -0.2560 -0.2560 -0.2551 -0.2551 -0.1607 -0.1607 -0.1591 -0.1591 4.4524 4.4524 4.4541 4.4541 5.3819 5.3819 5.3859 5.3859 k = 0.0000 0.4658 0.2993 ( 8100 PWs) bands (ev): -7.1816 -7.1816 -7.1815 -7.1815 -5.9679 -5.9679 -5.9674 -5.9674 -3.4428 -3.4428 -3.4425 -3.4425 -2.8513 -2.8513 -2.8506 -2.8506 -2.5914 -2.5914 -2.5914 -2.5914 -1.6252 -1.6252 -1.6251 -1.6251 -1.3219 -1.3219 -1.3215 -1.3215 -0.2549 -0.2549 -0.2540 -0.2540 -0.1554 -0.1554 -0.1537 -0.1537 4.4672 4.4672 4.4690 4.4690 5.3696 5.3696 5.3737 5.3737 k = 0.0000 0.4658 0.3159 ( 8086 PWs) bands (ev): -7.1752 -7.1752 -7.1750 -7.1750 -5.9843 -5.9843 -5.9839 -5.9839 -3.4311 -3.4311 -3.4309 -3.4309 -2.8353 -2.8353 -2.8345 -2.8345 -2.5829 -2.5829 -2.5829 -2.5829 -1.6177 -1.6177 -1.6176 -1.6176 -1.3645 -1.3645 -1.3642 -1.3642 -0.2540 -0.2540 -0.2531 -0.2531 -0.1512 -0.1512 -0.1495 -0.1495 4.4791 4.4791 4.4809 4.4809 5.3596 5.3596 5.3638 5.3638 k = 0.0000 0.4658 0.3325 ( 8082 PWs) bands (ev): -7.1704 -7.1704 -7.1703 -7.1703 -5.9963 -5.9963 -5.9958 -5.9958 -3.4229 -3.4229 -3.4228 -3.4228 -2.8233 -2.8233 -2.8223 -2.8223 -2.5766 -2.5766 -2.5766 -2.5766 -1.6078 -1.6078 -1.6075 -1.6075 -1.4003 -1.4003 -1.4002 -1.4002 -0.2534 -0.2534 -0.2525 -0.2525 -0.1481 -0.1481 -0.1464 -0.1464 4.4877 4.4877 4.4896 4.4896 5.3523 5.3523 5.3565 5.3565 k = 0.0000 0.4658 0.3491 ( 8094 PWs) bands (ev): -7.1675 -7.1675 -7.1674 -7.1674 -6.0036 -6.0036 -6.0031 -6.0031 -3.4181 -3.4181 -3.4180 -3.4180 -2.8157 -2.8157 -2.8147 -2.8147 -2.5727 -2.5727 -2.5727 -2.5727 -1.5986 -1.5986 -1.5980 -1.5980 -1.4255 -1.4255 -1.4254 -1.4254 -0.2530 -0.2530 -0.2521 -0.2521 -0.1464 -0.1464 -0.1446 -0.1446 4.4930 4.4930 4.4949 4.4949 5.3478 5.3478 5.3521 5.3521 k = 0.0000 0.4658 0.3658 ( 8096 PWs) bands (ev): -7.1665 -7.1665 -7.1664 -7.1664 -6.0061 -6.0061 -6.0056 -6.0056 -3.4165 -3.4165 -3.4165 -3.4165 -2.8132 -2.8132 -2.8121 -2.8121 -2.5714 -2.5714 -2.5714 -2.5714 -1.5946 -1.5946 -1.5939 -1.5939 -1.4350 -1.4350 -1.4348 -1.4348 -0.2529 -0.2529 -0.2520 -0.2520 -0.1457 -0.1457 -0.1440 -0.1440 4.4948 4.4948 4.4966 4.4966 5.3463 5.3463 5.3506 5.3506 k = 0.5000-0.0000 0.3658 ( 8112 PWs) bands (ev): -7.1573 -7.1573 -7.1573 -7.1573 -5.7215 -5.7215 -5.7215 -5.7215 -3.9618 -3.9618 -3.9618 -3.9618 -2.5571 -2.5571 -2.5571 -2.5571 -2.3739 -2.3739 -2.3739 -2.3739 -1.8837 -1.8837 -1.8837 -1.8837 -1.2571 -1.2571 -1.2571 -1.2571 -1.1812 -1.1812 -1.1812 -1.1812 0.0812 0.0812 0.0812 0.0812 5.1858 5.1858 5.1858 5.1858 5.5801 5.5801 5.5801 5.5801 k = 0.5000-0.0000 0.3491 ( 8116 PWs) bands (ev): -7.1579 -7.1579 -7.1579 -7.1579 -5.7199 -5.7199 -5.7199 -5.7199 -3.9614 -3.9614 -3.9614 -3.9614 -2.5572 -2.5572 -2.5572 -2.5572 -2.3752 -2.3752 -2.3752 -2.3752 -1.8907 -1.8907 -1.8907 -1.8907 -1.2568 -1.2568 -1.2568 -1.2568 -1.1753 -1.1753 -1.1753 -1.1753 0.0831 0.0831 0.0831 0.0831 5.1779 5.1779 5.1779 5.1779 5.5851 5.5851 5.5851 5.5851 k = 0.5000-0.0000 0.3325 ( 8128 PWs) bands (ev): -7.1596 -7.1596 -7.1596 -7.1596 -5.7153 -5.7153 -5.7153 -5.7153 -3.9602 -3.9602 -3.9602 -3.9602 -2.5578 -2.5578 -2.5578 -2.5578 -2.3794 -2.3794 -2.3794 -2.3794 -1.9104 -1.9104 -1.9104 -1.9104 -1.2557 -1.2557 -1.2557 -1.2557 -1.1589 -1.1589 -1.1589 -1.1589 0.0889 0.0889 0.0889 0.0889 5.1558 5.1558 5.1558 5.1558 5.5986 5.5986 5.5986 5.5986 k = 0.5000-0.0000 0.3159 ( 8136 PWs) bands (ev): -7.1625 -7.1625 -7.1625 -7.1625 -5.7077 -5.7077 -5.7077 -5.7077 -3.9581 -3.9581 -3.9581 -3.9581 -2.5586 -2.5586 -2.5586 -2.5586 -2.3876 -2.3876 -2.3876 -2.3876 -1.9387 -1.9387 -1.9387 -1.9387 -1.2539 -1.2539 -1.2539 -1.2539 -1.1350 -1.1350 -1.1350 -1.1350 0.0987 0.0987 0.0987 0.0987 5.1231 5.1231 5.1231 5.1231 5.6172 5.6172 5.6172 5.6172 k = 0.5000-0.0000 0.2993 ( 8140 PWs) bands (ev): -7.1663 -7.1663 -7.1663 -7.1663 -5.6973 -5.6973 -5.6973 -5.6973 -3.9550 -3.9550 -3.9550 -3.9550 -2.5598 -2.5598 -2.5598 -2.5598 -2.4017 -2.4017 -2.4017 -2.4017 -1.9706 -1.9706 -1.9706 -1.9706 -1.2515 -1.2515 -1.2515 -1.2515 -1.1071 -1.1071 -1.1071 -1.1071 0.1128 0.1128 0.1128 0.1128 5.0837 5.0837 5.0837 5.0837 5.6378 5.6378 5.6378 5.6378 k = 0.5000-0.0000 0.2826 ( 8146 PWs) bands (ev): -7.1711 -7.1711 -7.1711 -7.1711 -5.6843 -5.6843 -5.6843 -5.6843 -3.9509 -3.9509 -3.9509 -3.9509 -2.5613 -2.5613 -2.5613 -2.5613 -2.4240 -2.4240 -2.4240 -2.4240 -2.0005 -2.0005 -2.0005 -2.0005 -1.2484 -1.2484 -1.2484 -1.2484 -1.0786 -1.0786 -1.0786 -1.0786 0.1315 0.1315 0.1315 0.1315 5.0404 5.0404 5.0404 5.0404 5.6584 5.6584 5.6584 5.6584 k = 0.5000-0.0000 0.2660 ( 8160 PWs) bands (ev): -7.1767 -7.1767 -7.1767 -7.1767 -5.6689 -5.6689 -5.6689 -5.6689 -3.9457 -3.9457 -3.9457 -3.9457 -2.5630 -2.5630 -2.5630 -2.5630 -2.4566 -2.4566 -2.4566 -2.4566 -2.0242 -2.0242 -2.0242 -2.0242 -1.2449 -1.2449 -1.2449 -1.2449 -1.0521 -1.0521 -1.0521 -1.0521 0.1547 0.1547 0.1547 0.1547 4.9953 4.9953 4.9953 4.9953 5.6782 5.6782 5.6782 5.6782 k = 0.5000-0.0000 0.2494 ( 8152 PWs) bands (ev): -7.1829 -7.1829 -7.1829 -7.1829 -5.6514 -5.6514 -5.6514 -5.6514 -3.9390 -3.9390 -3.9390 -3.9390 -2.5649 -2.5649 -2.5649 -2.5649 -2.5002 -2.5002 -2.5002 -2.5002 -2.0390 -2.0390 -2.0390 -2.0390 -1.2408 -1.2408 -1.2408 -1.2408 -1.0295 -1.0295 -1.0295 -1.0295 0.1826 0.1826 0.1826 0.1826 4.9496 4.9496 4.9496 4.9496 5.6971 5.6971 5.6971 5.6971 k = 0.5000-0.0000 0.2328 ( 8156 PWs) bands (ev): -7.1897 -7.1897 -7.1897 -7.1897 -5.6323 -5.6323 -5.6323 -5.6323 -3.9309 -3.9309 -3.9309 -3.9309 -2.5673 -2.5673 -2.5673 -2.5673 -2.5536 -2.5536 -2.5536 -2.5536 -2.0445 -2.0445 -2.0445 -2.0445 -1.2364 -1.2364 -1.2364 -1.2364 -1.0119 -1.0119 -1.0119 -1.0119 0.2148 0.2148 0.2148 0.2148 4.9044 4.9044 4.9044 4.9044 5.7152 5.7152 5.7152 5.7152 k = 0.5000-0.0000 0.2161 ( 8138 PWs) bands (ev): -7.1967 -7.1967 -7.1967 -7.1967 -5.6118 -5.6118 -5.6118 -5.6118 -3.9210 -3.9210 -3.9210 -3.9210 -2.6157 -2.6157 -2.6157 -2.6157 -2.5691 -2.5691 -2.5691 -2.5691 -2.0419 -2.0419 -2.0419 -2.0419 -1.2317 -1.2317 -1.2317 -1.2317 -1.0000 -1.0000 -1.0000 -1.0000 0.2510 0.2510 0.2510 0.2510 4.8602 4.8602 4.8602 4.8602 5.7325 5.7325 5.7325 5.7325 k = 0.5000-0.0000 0.1995 ( 8142 PWs) bands (ev): -7.2039 -7.2039 -7.2039 -7.2039 -5.5904 -5.5904 -5.5904 -5.5904 -3.9092 -3.9092 -3.9092 -3.9092 -2.6830 -2.6830 -2.6830 -2.6830 -2.5715 -2.5715 -2.5715 -2.5715 -2.0329 -2.0329 -2.0329 -2.0329 -1.2267 -1.2267 -1.2267 -1.2267 -0.9937 -0.9937 -0.9937 -0.9937 0.2902 0.2902 0.2902 0.2902 4.8175 4.8175 4.8175 4.8175 5.7490 5.7490 5.7490 5.7490 k = 0.5000-0.0000 0.1829 ( 8142 PWs) bands (ev): -7.2111 -7.2111 -7.2111 -7.2111 -5.5685 -5.5685 -5.5685 -5.5685 -3.8952 -3.8952 -3.8952 -3.8952 -2.7541 -2.7541 -2.7541 -2.7541 -2.5739 -2.5739 -2.5739 -2.5739 -2.0191 -2.0191 -2.0191 -2.0191 -1.2217 -1.2217 -1.2217 -1.2217 -0.9929 -0.9929 -0.9929 -0.9929 0.3317 0.3317 0.3317 0.3317 4.7769 4.7769 4.7769 4.7769 5.7648 5.7648 5.7648 5.7648 k = 0.5000-0.0000 0.1663 ( 8138 PWs) bands (ev): -7.2182 -7.2182 -7.2182 -7.2182 -5.5465 -5.5465 -5.5465 -5.5465 -3.8789 -3.8789 -3.8789 -3.8789 -2.8271 -2.8271 -2.8271 -2.8271 -2.5762 -2.5762 -2.5762 -2.5762 -2.0018 -2.0018 -2.0018 -2.0018 -1.2167 -1.2167 -1.2167 -1.2167 -0.9969 -0.9969 -0.9969 -0.9969 0.3743 0.3743 0.3743 0.3743 4.7385 4.7385 4.7385 4.7385 5.7797 5.7797 5.7797 5.7797 k = 0.5000-0.0000 0.1496 ( 8140 PWs) bands (ev): -7.2250 -7.2250 -7.2250 -7.2250 -5.5249 -5.5249 -5.5249 -5.5249 -3.8600 -3.8600 -3.8600 -3.8600 -2.9009 -2.9009 -2.9009 -2.9009 -2.5785 -2.5785 -2.5785 -2.5785 -1.9822 -1.9822 -1.9822 -1.9822 -1.2118 -1.2118 -1.2118 -1.2118 -1.0050 -1.0050 -1.0050 -1.0050 0.4170 0.4170 0.4170 0.4170 4.7026 4.7026 4.7026 4.7026 5.7938 5.7938 5.7938 5.7938 k = 0.5000-0.0000 0.1330 ( 8136 PWs) bands (ev): -7.2315 -7.2315 -7.2315 -7.2315 -5.5041 -5.5041 -5.5041 -5.5041 -3.8384 -3.8384 -3.8384 -3.8384 -2.9744 -2.9744 -2.9744 -2.9744 -2.5807 -2.5807 -2.5807 -2.5807 -1.9612 -1.9612 -1.9612 -1.9612 -1.2071 -1.2071 -1.2071 -1.2071 -1.0162 -1.0162 -1.0162 -1.0162 0.4586 0.4586 0.4586 0.4586 4.6697 4.6697 4.6697 4.6697 5.8066 5.8066 5.8066 5.8067 k = 0.5000-0.0000 0.1164 ( 8140 PWs) bands (ev): -7.2374 -7.2374 -7.2374 -7.2374 -5.4846 -5.4846 -5.4846 -5.4846 -3.8139 -3.8139 -3.8139 -3.8139 -3.0468 -3.0468 -3.0468 -3.0468 -2.5827 -2.5827 -2.5827 -2.5827 -1.9396 -1.9396 -1.9396 -1.9396 -1.2028 -1.2028 -1.2028 -1.2028 -1.0297 -1.0297 -1.0297 -1.0297 0.4981 0.4981 0.4981 0.4981 4.6398 4.6398 4.6398 4.6398 5.7950 5.7950 5.7950 5.7950 k = 0.5000-0.0000 0.0998 ( 8150 PWs) bands (ev): -7.2428 -7.2428 -7.2428 -7.2428 -5.4667 -5.4667 -5.4667 -5.4667 -3.7864 -3.7864 -3.7864 -3.7864 -3.1173 -3.1173 -3.1173 -3.1173 -2.5845 -2.5845 -2.5845 -2.5845 -1.9183 -1.9183 -1.9183 -1.9183 -1.1988 -1.1988 -1.1988 -1.1988 -1.0444 -1.0444 -1.0444 -1.0444 0.5345 0.5345 0.5345 0.5345 4.6133 4.6133 4.6133 4.6133 5.7610 5.7610 5.7610 5.7610 k = 0.5000-0.0000 0.0831 ( 8154 PWs) bands (ev): -7.2474 -7.2474 -7.2474 -7.2474 -5.4508 -5.4508 -5.4508 -5.4508 -3.7562 -3.7562 -3.7562 -3.7562 -3.1852 -3.1852 -3.1852 -3.1852 -2.5862 -2.5862 -2.5862 -2.5862 -1.8983 -1.8983 -1.8983 -1.8983 -1.1952 -1.1952 -1.1952 -1.1952 -1.0594 -1.0594 -1.0594 -1.0594 0.5670 0.5670 0.5670 0.5670 4.5904 4.5904 4.5904 4.5904 5.7320 5.7320 5.7320 5.7320 k = 0.5000-0.0000 0.0665 ( 8158 PWs) bands (ev): -7.2514 -7.2514 -7.2514 -7.2514 -5.4373 -5.4373 -5.4373 -5.4373 -3.7234 -3.7234 -3.7234 -3.7234 -3.2494 -3.2494 -3.2494 -3.2494 -2.5875 -2.5875 -2.5875 -2.5875 -1.8802 -1.8802 -1.8802 -1.8802 -1.1923 -1.1923 -1.1923 -1.1923 -1.0734 -1.0734 -1.0734 -1.0734 0.5946 0.5946 0.5946 0.5946 4.5712 4.5712 4.5712 4.5712 5.7082 5.7082 5.7082 5.7082 k = 0.5000-0.0000 0.0499 ( 8156 PWs) bands (ev): -7.2544 -7.2544 -7.2544 -7.2544 -5.4265 -5.4265 -5.4265 -5.4265 -3.6891 -3.6891 -3.6891 -3.6891 -3.3087 -3.3087 -3.3087 -3.3087 -2.5886 -2.5886 -2.5886 -2.5886 -1.8651 -1.8651 -1.8651 -1.8651 -1.1899 -1.1899 -1.1899 -1.1899 -1.0857 -1.0857 -1.0857 -1.0857 0.6169 0.6169 0.6169 0.6169 4.5562 4.5562 4.5562 4.5562 5.6895 5.6895 5.6895 5.6895 k = 0.5000-0.0000 0.0333 ( 8160 PWs) bands (ev): -7.2567 -7.2567 -7.2567 -7.2567 -5.4186 -5.4186 -5.4186 -5.4186 -3.6555 -3.6555 -3.6555 -3.6555 -3.3605 -3.3605 -3.3605 -3.3605 -2.5894 -2.5894 -2.5894 -2.5894 -1.8535 -1.8535 -1.8535 -1.8535 -1.1881 -1.1881 -1.1881 -1.1881 -1.0953 -1.0953 -1.0953 -1.0953 0.6331 0.6331 0.6331 0.6331 4.5453 4.5453 4.5453 4.5453 5.6761 5.6761 5.6761 5.6761 k = 0.5000-0.0000 0.0166 ( 8154 PWs) bands (ev): -7.2581 -7.2581 -7.2581 -7.2581 -5.4138 -5.4138 -5.4138 -5.4138 -3.6276 -3.6276 -3.6276 -3.6276 -3.3993 -3.3993 -3.3993 -3.3993 -2.5899 -2.5899 -2.5899 -2.5899 -1.8463 -1.8463 -1.8463 -1.8463 -1.1871 -1.1871 -1.1871 -1.1871 -1.1013 -1.1013 -1.1013 -1.1013 0.6430 0.6430 0.6430 0.6430 4.5387 4.5387 4.5387 4.5387 5.6681 5.6681 5.6681 5.6681 k = 0.5000-0.0000-0.0000 ( 8146 PWs) bands (ev): -7.2585 -7.2585 -7.2585 -7.2585 -5.4121 -5.4121 -5.4121 -5.4121 -3.6159 -3.6159 -3.6159 -3.6159 -3.4147 -3.4147 -3.4147 -3.4147 -2.5900 -2.5900 -2.5900 -2.5900 -1.8439 -1.8439 -1.8439 -1.8439 -1.1867 -1.1867 -1.1867 -1.1867 -1.1034 -1.1034 -1.1034 -1.1034 0.6464 0.6464 0.6464 0.6464 4.5365 4.5365 4.5365 4.5365 5.6654 5.6654 5.6654 5.6654 k = 0.5000 0.4658-0.0000 ( 8092 PWs) bands (ev): -6.5600 -6.5600 -6.5596 -6.5596 -6.1345 -6.1345 -6.1342 -6.1342 -4.4631 -4.4631 -4.4622 -4.4622 -3.1895 -3.1895 -3.1865 -3.1865 -2.9512 -2.9512 -2.9477 -2.9477 -2.2772 -2.2772 -2.2747 -2.2747 -0.2282 -0.2282 -0.2252 -0.2252 0.1152 0.1152 0.1160 0.1160 0.7559 0.7559 0.7559 0.7559 5.6030 5.6030 5.6093 5.6093 5.6105 5.6105 5.6178 5.6178 k = 0.5000 0.4658 0.0166 ( 8084 PWs) bands (ev): -6.5600 -6.5600 -6.5596 -6.5596 -6.1333 -6.1333 -6.1329 -6.1329 -4.4688 -4.4688 -4.4679 -4.4679 -3.1850 -3.1850 -3.1820 -3.1820 -2.9524 -2.9524 -2.9489 -2.9489 -2.2728 -2.2728 -2.2704 -2.2704 -0.2288 -0.2288 -0.2258 -0.2258 0.1137 0.1137 0.1146 0.1146 0.7548 0.7548 0.7548 0.7548 5.5399 5.5399 5.5400 5.5400 5.6769 5.6769 5.6778 5.6778 k = 0.5000 0.4658 0.0333 ( 8088 PWs) bands (ev): -6.5600 -6.5600 -6.5596 -6.5596 -6.1295 -6.1295 -6.1292 -6.1292 -4.4856 -4.4856 -4.4848 -4.4848 -3.1727 -3.1727 -3.1697 -3.1697 -2.9547 -2.9547 -2.9513 -2.9513 -2.2602 -2.2602 -2.2579 -2.2579 -0.2307 -0.2307 -0.2277 -0.2277 0.1092 0.1092 0.1101 0.1101 0.7514 0.7514 0.7515 0.7515 5.4677 5.4677 5.4680 5.4680 5.7399 5.7399 5.7406 5.7406 k = 0.5000 0.4658 0.0499 ( 8100 PWs) bands (ev): -6.5600 -6.5600 -6.5596 -6.5596 -6.1233 -6.1233 -6.1229 -6.1229 -4.5125 -4.5125 -4.5117 -4.5117 -3.1563 -3.1563 -3.1535 -3.1535 -2.9547 -2.9547 -2.9515 -2.9515 -2.2402 -2.2402 -2.2380 -2.2380 -0.2339 -0.2339 -0.2309 -0.2309 0.1018 0.1018 0.1027 0.1027 0.7460 0.7460 0.7461 0.7461 5.3941 5.3941 5.3944 5.3944 5.7981 5.7981 5.7986 5.7986 k = 0.5000 0.4658 0.0665 ( 8104 PWs) bands (ev): -6.5599 -6.5599 -6.5595 -6.5595 -6.1145 -6.1145 -6.1142 -6.1142 -4.5480 -4.5480 -4.5473 -4.5473 -3.1426 -3.1426 -3.1402 -3.1402 -2.9457 -2.9457 -2.9430 -2.9430 -2.2138 -2.2138 -2.2117 -2.2117 -0.2385 -0.2385 -0.2355 -0.2355 0.0914 0.0914 0.0924 0.0924 0.7388 0.7388 0.7388 0.7388 5.3199 5.3199 5.3201 5.3201 5.8498 5.8498 5.8503 5.8503 k = 0.5000 0.4658 0.0831 ( 8104 PWs) bands (ev): -6.5598 -6.5598 -6.5594 -6.5594 -6.1034 -6.1034 -6.1031 -6.1031 -4.5906 -4.5906 -4.5899 -4.5899 -3.1386 -3.1386 -3.1369 -3.1369 -2.9214 -2.9214 -2.9194 -2.9194 -2.1823 -2.1823 -2.1803 -2.1803 -0.2447 -0.2447 -0.2417 -0.2417 0.0782 0.0782 0.0792 0.0792 0.7301 0.7301 0.7301 0.7301 5.2456 5.2456 5.2458 5.2458 5.8930 5.8930 5.8932 5.8932 k = 0.5000 0.4658 0.0998 ( 8112 PWs) bands (ev): -6.5597 -6.5597 -6.5593 -6.5593 -6.0898 -6.0898 -6.0895 -6.0895 -4.6387 -4.6387 -4.6381 -4.6381 -3.1463 -3.1463 -3.1452 -3.1452 -2.8804 -2.8804 -2.8792 -2.8792 -2.1470 -2.1470 -2.1451 -2.1451 -0.2529 -0.2529 -0.2499 -0.2499 0.0623 0.0623 0.0634 0.0634 0.7203 0.7203 0.7203 0.7203 5.1720 5.1720 5.1722 5.1722 5.9232 5.9232 5.9233 5.9233 k = 0.5000 0.4658 0.1164 ( 8140 PWs) bands (ev): -6.5595 -6.5595 -6.5592 -6.5592 -6.0739 -6.0739 -6.0737 -6.0737 -4.6911 -4.6911 -4.6905 -4.6905 -3.1627 -3.1627 -3.1621 -3.1621 -2.8267 -2.8267 -2.8260 -2.8260 -2.1088 -2.1088 -2.1070 -2.1070 -0.2634 -0.2634 -0.2603 -0.2603 0.0440 0.0440 0.0451 0.0451 0.7097 0.7097 0.7097 0.7097 5.0997 5.0997 5.0998 5.0998 5.9344 5.9344 5.9345 5.9345 k = 0.5000 0.4658 0.1330 ( 8132 PWs) bands (ev): -6.5593 -6.5593 -6.5589 -6.5589 -6.0557 -6.0557 -6.0555 -6.0555 -4.7464 -4.7464 -4.7459 -4.7459 -3.1841 -3.1841 -3.1839 -3.1839 -2.7643 -2.7643 -2.7639 -2.7639 -2.0687 -2.0687 -2.0670 -2.0670 -0.2765 -0.2765 -0.2735 -0.2735 0.0238 0.0238 0.0250 0.0250 0.6988 0.6988 0.6988 0.6988 5.0291 5.0291 5.0292 5.0292 5.9237 5.9237 5.9241 5.9241 k = 0.5000 0.4658 0.1496 ( 8136 PWs) bands (ev): -6.5590 -6.5590 -6.5587 -6.5587 -6.0353 -6.0353 -6.0350 -6.0350 -4.8038 -4.8038 -4.8034 -4.8034 -3.2081 -3.2081 -3.2081 -3.2081 -2.6962 -2.6962 -2.6960 -2.6960 -2.0274 -2.0274 -2.0258 -2.0258 -0.2930 -0.2930 -0.2900 -0.2900 0.0024 0.0024 0.0036 0.0036 0.6879 0.6879 0.6879 0.6879 4.9609 4.9609 4.9609 4.9609 5.8965 5.8965 5.8972 5.8972 k = 0.5000 0.4658 0.1663 ( 8136 PWs) bands (ev): -6.5586 -6.5586 -6.5583 -6.5583 -6.0126 -6.0126 -6.0124 -6.0124 -4.8625 -4.8625 -4.8621 -4.8621 -3.2331 -3.2331 -3.2331 -3.2331 -2.6246 -2.6246 -2.6245 -2.6245 -1.9857 -1.9857 -1.9842 -1.9842 -0.3134 -0.3134 -0.3105 -0.3105 -0.0194 -0.0194 -0.0182 -0.0182 0.6774 0.6774 0.6774 0.6774 4.8954 4.8954 4.8954 4.8954 5.8607 5.8607 5.8617 5.8617 k = 0.5000 0.4658 0.1829 ( 8140 PWs) bands (ev): -6.5582 -6.5582 -6.5580 -6.5580 -5.9879 -5.9879 -5.9877 -5.9877 -4.9218 -4.9218 -4.9215 -4.9215 -3.2581 -3.2581 -3.2580 -3.2580 -2.5511 -2.5511 -2.5510 -2.5510 -1.9441 -1.9441 -1.9427 -1.9427 -0.3383 -0.3383 -0.3355 -0.3355 -0.0406 -0.0406 -0.0395 -0.0395 0.6674 0.6674 0.6674 0.6674 4.8332 4.8332 4.8333 4.8333 5.8219 5.8219 5.8231 5.8231 k = 0.5000 0.4658 0.1995 ( 8132 PWs) bands (ev): -6.5578 -6.5578 -6.5575 -6.5575 -5.9610 -5.9610 -5.9609 -5.9609 -4.9813 -4.9813 -4.9810 -4.9810 -3.2822 -3.2822 -3.2821 -3.2821 -2.4770 -2.4770 -2.4769 -2.4769 -1.9030 -1.9030 -1.9017 -1.9017 -0.3680 -0.3680 -0.3653 -0.3653 -0.0605 -0.0605 -0.0594 -0.0594 0.6582 0.6582 0.6582 0.6582 4.7747 4.7747 4.7748 4.7748 5.7831 5.7831 5.7843 5.7843 k = 0.5000 0.4658 0.2161 ( 8144 PWs) bands (ev): -6.5573 -6.5573 -6.5571 -6.5571 -5.9323 -5.9323 -5.9321 -5.9321 -5.0404 -5.0404 -5.0401 -5.0401 -3.3051 -3.3051 -3.3049 -3.3049 -2.4036 -2.4036 -2.4035 -2.4035 -1.8629 -1.8629 -1.8617 -1.8617 -0.4024 -0.4024 -0.3999 -0.3999 -0.0783 -0.0783 -0.0774 -0.0774 0.6499 0.6499 0.6499 0.6499 4.7204 4.7204 4.7205 4.7205 5.7459 5.7459 5.7470 5.7470 k = 0.5000 0.4658 0.2328 ( 8132 PWs) bands (ev): -6.5568 -6.5568 -6.5566 -6.5566 -5.9017 -5.9017 -5.9015 -5.9015 -5.0987 -5.0987 -5.0984 -5.0984 -3.3262 -3.3262 -3.3261 -3.3261 -2.3322 -2.3322 -2.3321 -2.3321 -1.8241 -1.8241 -1.8229 -1.8229 -0.4409 -0.4409 -0.4386 -0.4386 -0.0939 -0.0939 -0.0931 -0.0931 0.6425 0.6425 0.6425 0.6425 4.6706 4.6706 4.6707 4.6707 5.7113 5.7113 5.7124 5.7124 k = 0.5000 0.4658 0.2494 ( 8136 PWs) bands (ev): -6.5563 -6.5563 -6.5562 -6.5562 -5.8695 -5.8695 -5.8693 -5.8693 -5.1558 -5.1558 -5.1556 -5.1556 -3.3455 -3.3455 -3.3454 -3.3454 -2.2641 -2.2641 -2.2640 -2.2640 -1.7869 -1.7869 -1.7858 -1.7858 -0.4824 -0.4824 -0.4805 -0.4805 -0.1070 -0.1070 -0.1064 -0.1064 0.6361 0.6361 0.6361 0.6361 4.6257 4.6257 4.6257 4.6257 5.6799 5.6799 5.6809 5.6809 k = 0.5000 0.4658 0.2660 ( 8144 PWs) bands (ev): -6.5559 -6.5559 -6.5557 -6.5557 -5.8358 -5.8358 -5.8357 -5.8357 -5.2114 -5.2114 -5.2112 -5.2112 -3.3626 -3.3626 -3.3625 -3.3625 -2.2008 -2.2008 -2.2007 -2.2007 -1.7517 -1.7517 -1.7506 -1.7506 -0.5256 -0.5256 -0.5238 -0.5238 -0.1180 -0.1180 -0.1175 -0.1175 0.6307 0.6307 0.6307 0.6307 4.5860 4.5860 4.5861 4.5861 5.6521 5.6521 5.6530 5.6530 k = 0.5000 0.4658 0.2826 ( 8128 PWs) bands (ev): -6.5555 -6.5555 -6.5553 -6.5553 -5.8011 -5.8011 -5.8010 -5.8010 -5.2648 -5.2648 -5.2647 -5.2647 -3.3773 -3.3773 -3.3772 -3.3772 -2.1438 -2.1438 -2.1437 -2.1437 -1.7188 -1.7188 -1.7178 -1.7178 -0.5684 -0.5684 -0.5669 -0.5669 -0.1269 -0.1269 -0.1265 -0.1265 0.6262 0.6262 0.6262 0.6262 4.5518 4.5518 4.5519 4.5519 5.6283 5.6283 5.6291 5.6291 k = 0.5000 0.4658 0.2993 ( 8120 PWs) bands (ev): -6.5551 -6.5551 -6.5550 -6.5550 -5.7659 -5.7659 -5.7658 -5.7658 -5.3154 -5.3154 -5.3153 -5.3153 -3.3895 -3.3895 -3.3894 -3.3894 -2.0948 -2.0948 -2.0947 -2.0947 -1.6889 -1.6889 -1.6881 -1.6881 -0.6087 -0.6087 -0.6075 -0.6075 -0.1339 -0.1339 -0.1336 -0.1336 0.6225 0.6225 0.6226 0.6226 4.5235 4.5235 4.5236 4.5236 5.6086 5.6086 5.6092 5.6092 k = 0.5000 0.4658 0.3159 ( 8112 PWs) bands (ev): -6.5547 -6.5547 -6.5547 -6.5547 -5.7315 -5.7315 -5.7315 -5.7315 -5.3619 -5.3619 -5.3618 -5.3618 -3.3991 -3.3991 -3.3990 -3.3990 -2.0550 -2.0550 -2.0550 -2.0550 -1.6631 -1.6631 -1.6624 -1.6624 -0.6441 -0.6441 -0.6432 -0.6432 -0.1392 -0.1392 -0.1391 -0.1391 0.6198 0.6198 0.6198 0.6198 4.5013 4.5013 4.5013 4.5013 5.5932 5.5932 5.5937 5.5937 k = 0.5000 0.4658 0.3325 ( 8124 PWs) bands (ev): -6.5545 -6.5545 -6.5545 -6.5545 -5.7002 -5.7002 -5.7002 -5.7002 -5.4019 -5.4019 -5.4018 -5.4018 -3.4060 -3.4060 -3.4060 -3.4060 -2.0259 -2.0259 -2.0259 -2.0259 -1.6428 -1.6428 -1.6423 -1.6423 -0.6720 -0.6720 -0.6714 -0.6714 -0.1430 -0.1430 -0.1429 -0.1429 0.6178 0.6178 0.6178 0.6178 4.4852 4.4852 4.4852 4.4852 5.5821 5.5821 5.5824 5.5824 k = 0.5000 0.4658 0.3491 ( 8124 PWs) bands (ev): -6.5544 -6.5544 -6.5543 -6.5543 -5.6765 -5.6765 -5.6765 -5.6765 -5.4308 -5.4308 -5.4308 -5.4308 -3.4102 -3.4102 -3.4102 -3.4102 -2.0081 -2.0081 -2.0081 -2.0081 -1.6296 -1.6296 -1.6294 -1.6294 -0.6899 -0.6899 -0.6895 -0.6895 -0.1452 -0.1452 -0.1452 -0.1452 0.6167 0.6167 0.6167 0.6167 4.4755 4.4755 4.4756 4.4756 5.5755 5.5755 5.5757 5.5757 k = 0.5000 0.4658 0.3658 ( 8112 PWs) bands (ev): -6.5543 -6.5543 -6.5543 -6.5543 -5.6672 -5.6672 -5.6672 -5.6672 -5.4419 -5.4419 -5.4419 -5.4419 -3.4116 -3.4116 -3.4116 -3.4116 -2.0021 -2.0021 -2.0021 -2.0021 -1.6249 -1.6249 -1.6249 -1.6249 -0.6959 -0.6959 -0.6959 -0.6959 -0.1459 -0.1459 -0.1459 -0.1459 0.6163 0.6163 0.6163 0.6163 4.4723 4.4723 4.4723 4.4723 5.5733 5.5733 5.5733 5.5733 Writing output data file AlH3.save init_run : 0.80s CPU 0.48s WALL ( 1 calls) electrons : 344.46s CPU 240.50s WALL ( 1 calls) Called by init_run: wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) potinit : 0.10s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 344.46s CPU 240.49s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.01s WALL ( 1 calls) newd : 0.33s CPU 0.19s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.33s CPU 0.39s WALL ( 332 calls) cegterg : 271.74s CPU 197.45s WALL ( 533 calls) Called by sum_band: Called by *egterg: h_psi : 202.12s CPU 127.54s WALL ( 8261 calls) s_psi : 21.78s CPU 14.34s WALL ( 8261 calls) g_psi : 0.52s CPU 0.42s WALL ( 7396 calls) cdiaghg : 64.68s CPU 55.49s WALL ( 7728 calls) cegterg:over : 12.84s CPU 9.92s WALL ( 7396 calls) cegterg:upda : 11.91s CPU 9.71s WALL ( 7396 calls) cegterg:last : 4.51s CPU 3.83s WALL ( 1214 calls) cdiaghg:chol : 3.51s CPU 3.26s WALL ( 7728 calls) cdiaghg:inve : 2.04s CPU 1.80s WALL ( 7728 calls) cdiaghg:para : 3.42s CPU 3.09s WALL ( 15456 calls) Called by h_psi: h_psi:vloc : 157.21s CPU 97.02s WALL ( 8261 calls) h_psi:vnl : 44.32s CPU 30.10s WALL ( 8261 calls) add_vuspsi : 25.14s CPU 16.50s WALL ( 8261 calls) General routines calbec : 19.09s CPU 13.57s WALL ( 8261 calls) fft : 0.03s CPU 0.02s WALL ( 19 calls) ffts : 0.02s CPU 0.01s WALL ( 4 calls) fftw : 148.67s CPU 91.01s WALL ( 751160 calls) interpolate : 0.02s CPU 0.01s WALL ( 4 calls) davcio : 0.39s CPU 1.20s WALL ( 664 calls) Parallel routines fft_scatter : 60.43s CPU 41.03s WALL ( 751183 calls) PWSCF : 6m 6.10s CPU 5m31.20s WALL This run was terminated on: 20:27:52 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=