Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:45:41 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./KxBHx3.save/ file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 86 49 13 3202 1355 203 Max 87 50 14 3207 1375 207 Sum 3115 1777 499 115339 49229 7391 bravais-lattice index = 14 lattice parameter (alat) = 11.8110 a.u. unit-cell volume = 1165.0536 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 42.00 number of Kohn-Sham states= 50 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 325.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.811008 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) 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 K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c 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 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) K 9.00 39.09830 K( 1.00) B 3.00 10.81100 B( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion 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 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 242 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041322 k( 2) = ( 0.0138889 -0.0080188 0.0113402), wk = 0.0041322 k( 3) = ( 0.0277778 -0.0160375 0.0226805), wk = 0.0041322 k( 4) = ( 0.0416667 -0.0240563 0.0340207), wk = 0.0041322 k( 5) = ( 0.0555556 -0.0320750 0.0453609), wk = 0.0041322 k( 6) = ( 0.0694444 -0.0400938 0.0567011), wk = 0.0041322 k( 7) = ( 0.0833333 -0.0481125 0.0680414), wk = 0.0041322 k( 8) = ( 0.0972222 -0.0561313 0.0793816), wk = 0.0041322 k( 9) = ( 0.1111111 -0.0641500 0.0907218), wk = 0.0041322 k( 10) = ( 0.1250000 -0.0721688 0.1020621), wk = 0.0041322 k( 11) = ( 0.1388889 -0.0801875 0.1134023), wk = 0.0041322 k( 12) = ( 0.1527778 -0.0882063 0.1247425), wk = 0.0041322 k( 13) = ( 0.1666667 -0.0962250 0.1360828), wk = 0.0041322 k( 14) = ( 0.1805556 -0.1042438 0.1474230), wk = 0.0041322 k( 15) = ( 0.1944444 -0.1122625 0.1587632), wk = 0.0041322 k( 16) = ( 0.2083333 -0.1202813 0.1701035), wk = 0.0041322 k( 17) = ( 0.2222222 -0.1283001 0.1814437), wk = 0.0041322 k( 18) = ( 0.2361111 -0.1363188 0.1927839), wk = 0.0041322 k( 19) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0041322 k( 20) = ( 0.2638889 -0.1523563 0.2154644), wk = 0.0041322 k( 21) = ( 0.2777778 -0.1603751 0.2268046), wk = 0.0041322 k( 22) = ( 0.2916667 -0.1683938 0.2381448), wk = 0.0041322 k( 23) = ( 0.3055556 -0.1764126 0.2494851), wk = 0.0041322 k( 24) = ( 0.3194444 -0.1844313 0.2608253), wk = 0.0041322 k( 25) = ( 0.3333333 -0.1924501 0.2721655), wk = 0.0041322 k( 26) = ( 0.3472222 -0.2004688 0.2835058), wk = 0.0041322 k( 27) = ( 0.3611111 -0.2084876 0.2948460), wk = 0.0041322 k( 28) = ( 0.3750000 -0.2165064 0.3061862), wk = 0.0041322 k( 29) = ( 0.3888889 -0.2245251 0.3175264), wk = 0.0041322 k( 30) = ( 0.4027778 -0.2325439 0.3288667), wk = 0.0041322 k( 31) = ( 0.4166667 -0.2405626 0.3402069), wk = 0.0041322 k( 32) = ( 0.4305556 -0.2485814 0.3515471), wk = 0.0041322 k( 33) = ( 0.4444444 -0.2566001 0.3628874), wk = 0.0041322 k( 34) = ( 0.4583333 -0.2646189 0.3742276), wk = 0.0041322 k( 35) = ( 0.4722222 -0.2726376 0.3855678), wk = 0.0041322 k( 36) = ( 0.4861111 -0.2806564 0.3969081), wk = 0.0041322 k( 37) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0041322 k( 38) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0041322 k( 39) = ( 0.5000000 -0.2726376 0.4195885), wk = 0.0041322 k( 40) = ( 0.5000000 -0.2566001 0.4309288), wk = 0.0041322 k( 41) = ( 0.5000000 -0.2405626 0.4422690), wk = 0.0041322 k( 42) = ( 0.5000000 -0.2245251 0.4536092), wk = 0.0041322 k( 43) = ( 0.5000000 -0.2084876 0.4649494), wk = 0.0041322 k( 44) = ( 0.5000000 -0.1924501 0.4762897), wk = 0.0041322 k( 45) = ( 0.5000000 -0.1764126 0.4876299), wk = 0.0041322 k( 46) = ( 0.5000000 -0.1603751 0.4989701), wk = 0.0041322 k( 47) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0041322 k( 48) = ( 0.5000000 -0.1283001 0.5216506), wk = 0.0041322 k( 49) = ( 0.5000000 -0.1122625 0.5329908), wk = 0.0041322 k( 50) = ( 0.5000000 -0.0962250 0.5443311), wk = 0.0041322 k( 51) = ( 0.5000000 -0.0801875 0.5556713), wk = 0.0041322 k( 52) = ( 0.5000000 -0.0641500 0.5670115), wk = 0.0041322 k( 53) = ( 0.5000000 -0.0481125 0.5783517), wk = 0.0041322 k( 54) = ( 0.5000000 -0.0320750 0.5896920), wk = 0.0041322 k( 55) = ( 0.5000000 -0.0160375 0.6010322), wk = 0.0041322 k( 56) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0041322 k( 57) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0041322 k( 58) = ( 0.4903846 0.0166543 0.6123724), wk = 0.0041322 k( 59) = ( 0.4807692 0.0333087 0.6123724), wk = 0.0041322 k( 60) = ( 0.4711538 0.0499630 0.6123724), wk = 0.0041322 k( 61) = ( 0.4615385 0.0666173 0.6123724), wk = 0.0041322 k( 62) = ( 0.4519231 0.0832717 0.6123724), wk = 0.0041322 k( 63) = ( 0.4423077 0.0999260 0.6123724), wk = 0.0041322 k( 64) = ( 0.4326923 0.1165803 0.6123724), wk = 0.0041322 k( 65) = ( 0.4230769 0.1332347 0.6123724), wk = 0.0041322 k( 66) = ( 0.4134615 0.1498890 0.6123724), wk = 0.0041322 k( 67) = ( 0.4038462 0.1665434 0.6123724), wk = 0.0041322 k( 68) = ( 0.3942308 0.1831977 0.6123724), wk = 0.0041322 k( 69) = ( 0.3846154 0.1998520 0.6123724), wk = 0.0041322 k( 70) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0041322 k( 71) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0041322 k( 72) = ( 0.3651316 0.2108088 0.5962574), wk = 0.0041322 k( 73) = ( 0.3552632 0.2051113 0.5801423), wk = 0.0041322 k( 74) = ( 0.3453947 0.1994137 0.5640272), wk = 0.0041322 k( 75) = ( 0.3355263 0.1937162 0.5479122), wk = 0.0041322 k( 76) = ( 0.3256579 0.1880187 0.5317971), wk = 0.0041322 k( 77) = ( 0.3157895 0.1823211 0.5156821), wk = 0.0041322 k( 78) = ( 0.3059211 0.1766236 0.4995670), wk = 0.0041322 k( 79) = ( 0.2960526 0.1709261 0.4834519), wk = 0.0041322 k( 80) = ( 0.2861842 0.1652285 0.4673369), wk = 0.0041322 k( 81) = ( 0.2763158 0.1595310 0.4512218), wk = 0.0041322 k( 82) = ( 0.2664474 0.1538335 0.4351067), wk = 0.0041322 k( 83) = ( 0.2565789 0.1481359 0.4189917), wk = 0.0041322 k( 84) = ( 0.2467105 0.1424384 0.4028766), wk = 0.0041322 k( 85) = ( 0.2368421 0.1367409 0.3867615), wk = 0.0041322 k( 86) = ( 0.2269737 0.1310433 0.3706465), wk = 0.0041322 k( 87) = ( 0.2171053 0.1253458 0.3545314), wk = 0.0041322 k( 88) = ( 0.2072368 0.1196482 0.3384163), wk = 0.0041322 k( 89) = ( 0.1973684 0.1139507 0.3223013), wk = 0.0041322 k( 90) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0041322 k( 91) = ( 0.1776316 0.1025556 0.2900712), wk = 0.0041322 k( 92) = ( 0.1677632 0.0968581 0.2739561), wk = 0.0041322 k( 93) = ( 0.1578947 0.0911606 0.2578410), wk = 0.0041322 k( 94) = ( 0.1480263 0.0854630 0.2417260), wk = 0.0041322 k( 95) = ( 0.1381579 0.0797655 0.2256109), wk = 0.0041322 k( 96) = ( 0.1282895 0.0740680 0.2094958), wk = 0.0041322 k( 97) = ( 0.1184210 0.0683704 0.1933808), wk = 0.0041322 k( 98) = ( 0.1085526 0.0626729 0.1772657), wk = 0.0041322 k( 99) = ( 0.0986842 0.0569754 0.1611506), wk = 0.0041322 k( 100) = ( 0.0888158 0.0512778 0.1450356), wk = 0.0041322 k( 101) = ( 0.0789474 0.0455803 0.1289205), wk = 0.0041322 k( 102) = ( 0.0690790 0.0398828 0.1128054), wk = 0.0041322 k( 103) = ( 0.0592105 0.0341852 0.0966904), wk = 0.0041322 k( 104) = ( 0.0493421 0.0284877 0.0805753), wk = 0.0041322 k( 105) = ( 0.0394737 0.0227901 0.0644603), wk = 0.0041322 k( 106) = ( 0.0296053 0.0170926 0.0483452), wk = 0.0041322 k( 107) = ( 0.0197368 0.0113951 0.0322301), wk = 0.0041322 k( 108) = ( 0.0098684 0.0056975 0.0161151), wk = 0.0041322 k( 109) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041322 k( 110) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041322 k( 111) = ( 0.0161290 0.0093121 0.0065846), wk = 0.0041322 k( 112) = ( 0.0322581 0.0186242 0.0131693), wk = 0.0041322 k( 113) = ( 0.0483871 0.0279363 0.0197540), wk = 0.0041322 k( 114) = ( 0.0645161 0.0372484 0.0263386), wk = 0.0041322 k( 115) = ( 0.0806452 0.0465605 0.0329232), wk = 0.0041322 k( 116) = ( 0.0967742 0.0558726 0.0395079), wk = 0.0041322 k( 117) = ( 0.1129032 0.0651847 0.0460926), wk = 0.0041322 k( 118) = ( 0.1290323 0.0744968 0.0526772), wk = 0.0041322 k( 119) = ( 0.1451613 0.0838089 0.0592618), wk = 0.0041322 k( 120) = ( 0.1612903 0.0931210 0.0658465), wk = 0.0041322 k( 121) = ( 0.1774194 0.1024331 0.0724311), wk = 0.0041322 k( 122) = ( 0.1935484 0.1117452 0.0790158), wk = 0.0041322 k( 123) = ( 0.2096774 0.1210573 0.0856004), wk = 0.0041322 k( 124) = ( 0.2258064 0.1303694 0.0921851), wk = 0.0041322 k( 125) = ( 0.2419355 0.1396815 0.0987697), wk = 0.0041322 k( 126) = ( 0.2580645 0.1489936 0.1053544), wk = 0.0041322 k( 127) = ( 0.2741936 0.1583057 0.1119390), wk = 0.0041322 k( 128) = ( 0.2903226 0.1676178 0.1185237), wk = 0.0041322 k( 129) = ( 0.3064516 0.1769299 0.1251083), wk = 0.0041322 k( 130) = ( 0.3225807 0.1862420 0.1316930), wk = 0.0041322 k( 131) = ( 0.3387097 0.1955541 0.1382776), wk = 0.0041322 k( 132) = ( 0.3548387 0.2048662 0.1448623), wk = 0.0041322 k( 133) = ( 0.3709677 0.2141783 0.1514469), wk = 0.0041322 k( 134) = ( 0.3870968 0.2234904 0.1580316), wk = 0.0041322 k( 135) = ( 0.4032258 0.2328025 0.1646162), wk = 0.0041322 k( 136) = ( 0.4193548 0.2421146 0.1712009), wk = 0.0041322 k( 137) = ( 0.4354839 0.2514267 0.1777855), wk = 0.0041322 k( 138) = ( 0.4516129 0.2607388 0.1843702), wk = 0.0041322 k( 139) = ( 0.4677419 0.2700509 0.1909548), wk = 0.0041322 k( 140) = ( 0.4838710 0.2793630 0.1975395), wk = 0.0041322 k( 141) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0041322 k( 142) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0041322 k( 143) = ( 0.5056818 0.2722731 0.2134025), wk = 0.0041322 k( 144) = ( 0.5113636 0.2558711 0.2226809), wk = 0.0041322 k( 145) = ( 0.5170455 0.2394691 0.2319593), wk = 0.0041322 k( 146) = ( 0.5227273 0.2230671 0.2412376), wk = 0.0041322 k( 147) = ( 0.5284091 0.2066652 0.2505160), wk = 0.0041322 k( 148) = ( 0.5340909 0.1902632 0.2597944), wk = 0.0041322 k( 149) = ( 0.5397727 0.1738612 0.2690727), wk = 0.0041322 k( 150) = ( 0.5454545 0.1574592 0.2783511), wk = 0.0041322 k( 151) = ( 0.5511364 0.1410572 0.2876295), wk = 0.0041322 k( 152) = ( 0.5568182 0.1246552 0.2969078), wk = 0.0041322 k( 153) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0041322 k( 154) = ( 0.5681818 0.0918512 0.3154646), wk = 0.0041322 k( 155) = ( 0.5738636 0.0754492 0.3247430), wk = 0.0041322 k( 156) = ( 0.5795455 0.0590472 0.3340213), wk = 0.0041322 k( 157) = ( 0.5852273 0.0426452 0.3432997), wk = 0.0041322 k( 158) = ( 0.5909091 0.0262432 0.3525781), wk = 0.0041322 k( 159) = ( 0.5965909 0.0098412 0.3618564), wk = 0.0041322 k( 160) = ( 0.6022727 -0.0065608 0.3711348), wk = 0.0041322 k( 161) = ( 0.6079545 -0.0229628 0.3804132), wk = 0.0041322 k( 162) = ( 0.6136364 -0.0393648 0.3896915), wk = 0.0041322 k( 163) = ( 0.6193182 -0.0557668 0.3989699), wk = 0.0041322 k( 164) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0041322 k( 165) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0041322 k( 166) = ( 0.6153846 -0.0666173 0.4239501), wk = 0.0041322 k( 167) = ( 0.6057692 -0.0610659 0.4396520), wk = 0.0041322 k( 168) = ( 0.5961538 -0.0555145 0.4553539), wk = 0.0041322 k( 169) = ( 0.5865385 -0.0499630 0.4710557), wk = 0.0041322 k( 170) = ( 0.5769231 -0.0444116 0.4867576), wk = 0.0041322 k( 171) = ( 0.5673077 -0.0388601 0.5024594), wk = 0.0041322 k( 172) = ( 0.5576923 -0.0333087 0.5181613), wk = 0.0041322 k( 173) = ( 0.5480769 -0.0277572 0.5338632), wk = 0.0041322 k( 174) = ( 0.5384615 -0.0222058 0.5495650), wk = 0.0041322 k( 175) = ( 0.5288462 -0.0166543 0.5652669), wk = 0.0041322 k( 176) = ( 0.5192308 -0.0111029 0.5809687), wk = 0.0041322 k( 177) = ( 0.5096154 -0.0055514 0.5966706), wk = 0.0041322 k( 178) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0041322 k( 179) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0041322 k( 180) = ( 0.5000000 0.0111029 0.5966706), wk = 0.0041322 k( 181) = ( 0.5000000 0.0222058 0.5809687), wk = 0.0041322 k( 182) = ( 0.5000000 0.0333087 0.5652669), wk = 0.0041322 k( 183) = ( 0.5000000 0.0444116 0.5495650), wk = 0.0041322 k( 184) = ( 0.5000000 0.0555144 0.5338632), wk = 0.0041322 k( 185) = ( 0.5000000 0.0666173 0.5181613), wk = 0.0041322 k( 186) = ( 0.5000000 0.0777202 0.5024594), wk = 0.0041322 k( 187) = ( 0.5000000 0.0888231 0.4867576), wk = 0.0041322 k( 188) = ( 0.5000000 0.0999260 0.4710557), wk = 0.0041322 k( 189) = ( 0.5000000 0.1110289 0.4553539), wk = 0.0041322 k( 190) = ( 0.5000000 0.1221318 0.4396520), wk = 0.0041322 k( 191) = ( 0.5000000 0.1332347 0.4239501), wk = 0.0041322 k( 192) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0041322 k( 193) = ( 0.5000000 0.1554405 0.3925464), wk = 0.0041322 k( 194) = ( 0.5000000 0.1665433 0.3768446), wk = 0.0041322 k( 195) = ( 0.5000000 0.1776462 0.3611427), wk = 0.0041322 k( 196) = ( 0.5000000 0.1887491 0.3454409), wk = 0.0041322 k( 197) = ( 0.5000000 0.1998520 0.3297390), wk = 0.0041322 k( 198) = ( 0.5000000 0.2109549 0.3140371), wk = 0.0041322 k( 199) = ( 0.5000000 0.2220578 0.2983353), wk = 0.0041322 k( 200) = ( 0.5000000 0.2331607 0.2826334), wk = 0.0041322 k( 201) = ( 0.5000000 0.2442636 0.2669316), wk = 0.0041322 k( 202) = ( 0.5000000 0.2553665 0.2512297), wk = 0.0041322 k( 203) = ( 0.5000000 0.2664694 0.2355279), wk = 0.0041322 k( 204) = ( 0.5000000 0.2775723 0.2198260), wk = 0.0041322 k( 205) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0041322 k( 206) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0041322 k( 207) = ( 0.4943182 0.2853947 0.2226809), wk = 0.0041322 k( 208) = ( 0.4886364 0.2821143 0.2412376), wk = 0.0041322 k( 209) = ( 0.4829545 0.2788339 0.2597944), wk = 0.0041322 k( 210) = ( 0.4772727 0.2755535 0.2783511), wk = 0.0041322 k( 211) = ( 0.4715909 0.2722731 0.2969078), wk = 0.0041322 k( 212) = ( 0.4659091 0.2689927 0.3154646), wk = 0.0041322 k( 213) = ( 0.4602273 0.2657123 0.3340213), wk = 0.0041322 k( 214) = ( 0.4545455 0.2624319 0.3525781), wk = 0.0041322 k( 215) = ( 0.4488636 0.2591515 0.3711348), wk = 0.0041322 k( 216) = ( 0.4431818 0.2558711 0.3896915), wk = 0.0041322 k( 217) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0041322 k( 218) = ( 0.4318182 0.2493103 0.4268050), wk = 0.0041322 k( 219) = ( 0.4261364 0.2460299 0.4453618), wk = 0.0041322 k( 220) = ( 0.4204545 0.2427495 0.4639185), wk = 0.0041322 k( 221) = ( 0.4147727 0.2394691 0.4824753), wk = 0.0041322 k( 222) = ( 0.4090909 0.2361887 0.5010320), wk = 0.0041322 k( 223) = ( 0.4034091 0.2329083 0.5195887), wk = 0.0041322 k( 224) = ( 0.3977273 0.2296279 0.5381455), wk = 0.0041322 k( 225) = ( 0.3920455 0.2263475 0.5567022), wk = 0.0041322 k( 226) = ( 0.3863636 0.2230672 0.5752590), wk = 0.0041322 k( 227) = ( 0.3806818 0.2197868 0.5938157), wk = 0.0041322 k( 228) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0041322 k( 229) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0041322 k( 230) = ( 0.6153846 -0.0888231 0.4082483), wk = 0.0041322 k( 231) = ( 0.6057692 -0.1054775 0.4082483), wk = 0.0041322 k( 232) = ( 0.5961538 -0.1221318 0.4082483), wk = 0.0041322 k( 233) = ( 0.5865385 -0.1387861 0.4082483), wk = 0.0041322 k( 234) = ( 0.5769231 -0.1554405 0.4082483), wk = 0.0041322 k( 235) = ( 0.5673077 -0.1720948 0.4082483), wk = 0.0041322 k( 236) = ( 0.5576923 -0.1887491 0.4082483), wk = 0.0041322 k( 237) = ( 0.5480769 -0.2054035 0.4082483), wk = 0.0041322 k( 238) = ( 0.5384615 -0.2220578 0.4082483), wk = 0.0041322 k( 239) = ( 0.5288462 -0.2387121 0.4082483), wk = 0.0041322 k( 240) = ( 0.5192308 -0.2553665 0.4082483), wk = 0.0041322 k( 241) = ( 0.5096154 -0.2720208 0.4082483), wk = 0.0041322 k( 242) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0041322 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041322 k( 2) = ( 0.0138889 -0.0000000 0.0138889), wk = 0.0041322 k( 3) = ( 0.0277778 -0.0000000 0.0277778), wk = 0.0041322 k( 4) = ( 0.0416667 -0.0000000 0.0416667), wk = 0.0041322 k( 5) = ( 0.0555556 -0.0000000 0.0555556), wk = 0.0041322 k( 6) = ( 0.0694444 -0.0000000 0.0694444), wk = 0.0041322 k( 7) = ( 0.0833333 -0.0000000 0.0833333), wk = 0.0041322 k( 8) = ( 0.0972222 0.0000000 0.0972222), wk = 0.0041322 k( 9) = ( 0.1111111 -0.0000000 0.1111111), wk = 0.0041322 k( 10) = ( 0.1250000 0.0000000 0.1250000), wk = 0.0041322 k( 11) = ( 0.1388889 -0.0000000 0.1388889), wk = 0.0041322 k( 12) = ( 0.1527778 -0.0000000 0.1527778), wk = 0.0041322 k( 13) = ( 0.1666667 -0.0000000 0.1666667), wk = 0.0041322 k( 14) = ( 0.1805556 -0.0000000 0.1805556), wk = 0.0041322 k( 15) = ( 0.1944444 0.0000000 0.1944444), wk = 0.0041322 k( 16) = ( 0.2083333 -0.0000000 0.2083333), wk = 0.0041322 k( 17) = ( 0.2222222 -0.0000000 0.2222222), wk = 0.0041322 k( 18) = ( 0.2361111 -0.0000000 0.2361111), wk = 0.0041322 k( 19) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0041322 k( 20) = ( 0.2638889 -0.0000000 0.2638889), wk = 0.0041322 k( 21) = ( 0.2777778 -0.0000000 0.2777778), wk = 0.0041322 k( 22) = ( 0.2916667 -0.0000000 0.2916667), wk = 0.0041322 k( 23) = ( 0.3055556 -0.0000000 0.3055556), wk = 0.0041322 k( 24) = ( 0.3194444 -0.0000000 0.3194444), wk = 0.0041322 k( 25) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0041322 k( 26) = ( 0.3472222 -0.0000000 0.3472222), wk = 0.0041322 k( 27) = ( 0.3611111 -0.0000000 0.3611111), wk = 0.0041322 k( 28) = ( 0.3750000 -0.0000000 0.3750000), wk = 0.0041322 k( 29) = ( 0.3888889 -0.0000000 0.3888889), wk = 0.0041322 k( 30) = ( 0.4027778 -0.0000000 0.4027778), wk = 0.0041322 k( 31) = ( 0.4166667 -0.0000000 0.4166667), wk = 0.0041322 k( 32) = ( 0.4305556 -0.0000000 0.4305556), wk = 0.0041322 k( 33) = ( 0.4444444 -0.0000000 0.4444444), wk = 0.0041322 k( 34) = ( 0.4583333 -0.0000000 0.4583333), wk = 0.0041322 k( 35) = ( 0.4722222 -0.0000000 0.4722222), wk = 0.0041322 k( 36) = ( 0.4861111 -0.0000000 0.4861111), wk = 0.0041322 k( 37) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0041322 k( 38) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0041322 k( 39) = ( 0.5000000 0.0138889 0.5138889), wk = 0.0041322 k( 40) = ( 0.5000000 0.0277778 0.5277778), wk = 0.0041322 k( 41) = ( 0.5000000 0.0416667 0.5416667), wk = 0.0041322 k( 42) = ( 0.5000000 0.0555556 0.5555556), wk = 0.0041322 k( 43) = ( 0.5000000 0.0694444 0.5694444), wk = 0.0041322 k( 44) = ( 0.5000000 0.0833333 0.5833333), wk = 0.0041322 k( 45) = ( 0.5000000 0.0972222 0.5972222), wk = 0.0041322 k( 46) = ( 0.5000000 0.1111111 0.6111111), wk = 0.0041322 k( 47) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0041322 k( 48) = ( 0.5000000 0.1388889 0.6388889), wk = 0.0041322 k( 49) = ( 0.5000000 0.1527778 0.6527778), wk = 0.0041322 k( 50) = ( 0.5000000 0.1666667 0.6666667), wk = 0.0041322 k( 51) = ( 0.5000000 0.1805556 0.6805556), wk = 0.0041322 k( 52) = ( 0.5000000 0.1944444 0.6944444), wk = 0.0041322 k( 53) = ( 0.5000000 0.2083333 0.7083333), wk = 0.0041322 k( 54) = ( 0.5000000 0.2222222 0.7222222), wk = 0.0041322 k( 55) = ( 0.5000000 0.2361111 0.7361111), wk = 0.0041322 k( 56) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0041322 k( 57) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0041322 k( 58) = ( 0.4903846 0.2596154 0.7500000), wk = 0.0041322 k( 59) = ( 0.4807692 0.2692308 0.7500000), wk = 0.0041322 k( 60) = ( 0.4711538 0.2788461 0.7500000), wk = 0.0041322 k( 61) = ( 0.4615385 0.2884615 0.7500000), wk = 0.0041322 k( 62) = ( 0.4519231 0.2980769 0.7500000), wk = 0.0041322 k( 63) = ( 0.4423077 0.3076923 0.7500000), wk = 0.0041322 k( 64) = ( 0.4326923 0.3173077 0.7500000), wk = 0.0041322 k( 65) = ( 0.4230769 0.3269231 0.7500000), wk = 0.0041322 k( 66) = ( 0.4134615 0.3365385 0.7500000), wk = 0.0041322 k( 67) = ( 0.4038462 0.3461538 0.7500000), wk = 0.0041322 k( 68) = ( 0.3942308 0.3557692 0.7500000), wk = 0.0041322 k( 69) = ( 0.3846154 0.3653846 0.7500000), wk = 0.0041322 k( 70) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0041322 k( 71) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0041322 k( 72) = ( 0.3651316 0.3651316 0.7302632), wk = 0.0041322 k( 73) = ( 0.3552632 0.3552632 0.7105263), wk = 0.0041322 k( 74) = ( 0.3453947 0.3453947 0.6907895), wk = 0.0041322 k( 75) = ( 0.3355263 0.3355263 0.6710526), wk = 0.0041322 k( 76) = ( 0.3256579 0.3256579 0.6513158), wk = 0.0041322 k( 77) = ( 0.3157895 0.3157895 0.6315789), wk = 0.0041322 k( 78) = ( 0.3059211 0.3059210 0.6118421), wk = 0.0041322 k( 79) = ( 0.2960526 0.2960526 0.5921053), wk = 0.0041322 k( 80) = ( 0.2861842 0.2861842 0.5723684), wk = 0.0041322 k( 81) = ( 0.2763158 0.2763158 0.5526316), wk = 0.0041322 k( 82) = ( 0.2664474 0.2664474 0.5328947), wk = 0.0041322 k( 83) = ( 0.2565789 0.2565789 0.5131579), wk = 0.0041322 k( 84) = ( 0.2467105 0.2467105 0.4934211), wk = 0.0041322 k( 85) = ( 0.2368421 0.2368421 0.4736842), wk = 0.0041322 k( 86) = ( 0.2269737 0.2269737 0.4539474), wk = 0.0041322 k( 87) = ( 0.2171053 0.2171053 0.4342105), wk = 0.0041322 k( 88) = ( 0.2072368 0.2072368 0.4144737), wk = 0.0041322 k( 89) = ( 0.1973684 0.1973684 0.3947368), wk = 0.0041322 k( 90) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0041322 k( 91) = ( 0.1776316 0.1776316 0.3552632), wk = 0.0041322 k( 92) = ( 0.1677632 0.1677632 0.3355263), wk = 0.0041322 k( 93) = ( 0.1578947 0.1578947 0.3157895), wk = 0.0041322 k( 94) = ( 0.1480263 0.1480263 0.2960526), wk = 0.0041322 k( 95) = ( 0.1381579 0.1381579 0.2763158), wk = 0.0041322 k( 96) = ( 0.1282895 0.1282895 0.2565789), wk = 0.0041322 k( 97) = ( 0.1184210 0.1184210 0.2368421), wk = 0.0041322 k( 98) = ( 0.1085526 0.1085526 0.2171053), wk = 0.0041322 k( 99) = ( 0.0986842 0.0986842 0.1973684), wk = 0.0041322 k( 100) = ( 0.0888158 0.0888158 0.1776316), wk = 0.0041322 k( 101) = ( 0.0789474 0.0789474 0.1578947), wk = 0.0041322 k( 102) = ( 0.0690790 0.0690789 0.1381579), wk = 0.0041322 k( 103) = ( 0.0592105 0.0592105 0.1184210), wk = 0.0041322 k( 104) = ( 0.0493421 0.0493421 0.0986842), wk = 0.0041322 k( 105) = ( 0.0394737 0.0394737 0.0789474), wk = 0.0041322 k( 106) = ( 0.0296053 0.0296053 0.0592105), wk = 0.0041322 k( 107) = ( 0.0197368 0.0197368 0.0394737), wk = 0.0041322 k( 108) = ( 0.0098684 0.0098684 0.0197368), wk = 0.0041322 k( 109) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041322 k( 110) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041322 k( 111) = ( 0.0161290 0.0161290 0.0161290), wk = 0.0041322 k( 112) = ( 0.0322581 0.0322581 0.0322581), wk = 0.0041322 k( 113) = ( 0.0483871 0.0483871 0.0483871), wk = 0.0041322 k( 114) = ( 0.0645161 0.0645161 0.0645161), wk = 0.0041322 k( 115) = ( 0.0806452 0.0806452 0.0806452), wk = 0.0041322 k( 116) = ( 0.0967742 0.0967742 0.0967742), wk = 0.0041322 k( 117) = ( 0.1129032 0.1129032 0.1129032), wk = 0.0041322 k( 118) = ( 0.1290323 0.1290323 0.1290323), wk = 0.0041322 k( 119) = ( 0.1451613 0.1451613 0.1451613), wk = 0.0041322 k( 120) = ( 0.1612903 0.1612903 0.1612903), wk = 0.0041322 k( 121) = ( 0.1774194 0.1774193 0.1774194), wk = 0.0041322 k( 122) = ( 0.1935484 0.1935484 0.1935484), wk = 0.0041322 k( 123) = ( 0.2096774 0.2096774 0.2096774), wk = 0.0041322 k( 124) = ( 0.2258064 0.2258064 0.2258064), wk = 0.0041322 k( 125) = ( 0.2419355 0.2419355 0.2419355), wk = 0.0041322 k( 126) = ( 0.2580645 0.2580645 0.2580645), wk = 0.0041322 k( 127) = ( 0.2741936 0.2741936 0.2741936), wk = 0.0041322 k( 128) = ( 0.2903226 0.2903226 0.2903226), wk = 0.0041322 k( 129) = ( 0.3064516 0.3064516 0.3064516), wk = 0.0041322 k( 130) = ( 0.3225807 0.3225807 0.3225807), wk = 0.0041322 k( 131) = ( 0.3387097 0.3387097 0.3387097), wk = 0.0041322 k( 132) = ( 0.3548387 0.3548387 0.3548387), wk = 0.0041322 k( 133) = ( 0.3709677 0.3709677 0.3709677), wk = 0.0041322 k( 134) = ( 0.3870968 0.3870968 0.3870968), wk = 0.0041322 k( 135) = ( 0.4032258 0.4032258 0.4032258), wk = 0.0041322 k( 136) = ( 0.4193548 0.4193548 0.4193548), wk = 0.0041322 k( 137) = ( 0.4354839 0.4354839 0.4354839), wk = 0.0041322 k( 138) = ( 0.4516129 0.4516129 0.4516129), wk = 0.0041322 k( 139) = ( 0.4677419 0.4677419 0.4677419), wk = 0.0041322 k( 140) = ( 0.4838710 0.4838710 0.4838710), wk = 0.0041322 k( 141) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0041322 k( 142) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0041322 k( 143) = ( 0.5056818 0.4886364 0.5056818), wk = 0.0041322 k( 144) = ( 0.5113636 0.4772727 0.5113636), wk = 0.0041322 k( 145) = ( 0.5170455 0.4659091 0.5170455), wk = 0.0041322 k( 146) = ( 0.5227273 0.4545454 0.5227273), wk = 0.0041322 k( 147) = ( 0.5284091 0.4431818 0.5284091), wk = 0.0041322 k( 148) = ( 0.5340909 0.4318182 0.5340909), wk = 0.0041322 k( 149) = ( 0.5397727 0.4204545 0.5397727), wk = 0.0041322 k( 150) = ( 0.5454545 0.4090909 0.5454545), wk = 0.0041322 k( 151) = ( 0.5511364 0.3977273 0.5511364), wk = 0.0041322 k( 152) = ( 0.5568182 0.3863636 0.5568182), wk = 0.0041322 k( 153) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0041322 k( 154) = ( 0.5681818 0.3636364 0.5681818), wk = 0.0041322 k( 155) = ( 0.5738636 0.3522727 0.5738636), wk = 0.0041322 k( 156) = ( 0.5795455 0.3409091 0.5795455), wk = 0.0041322 k( 157) = ( 0.5852273 0.3295454 0.5852273), wk = 0.0041322 k( 158) = ( 0.5909091 0.3181818 0.5909091), wk = 0.0041322 k( 159) = ( 0.5965909 0.3068182 0.5965909), wk = 0.0041322 k( 160) = ( 0.6022727 0.2954545 0.6022727), wk = 0.0041322 k( 161) = ( 0.6079545 0.2840909 0.6079545), wk = 0.0041322 k( 162) = ( 0.6136364 0.2727273 0.6136364), wk = 0.0041322 k( 163) = ( 0.6193182 0.2613636 0.6193182), wk = 0.0041322 k( 164) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0041322 k( 165) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0041322 k( 166) = ( 0.6153846 0.2500000 0.6346154), wk = 0.0041322 k( 167) = ( 0.6057692 0.2500000 0.6442308), wk = 0.0041322 k( 168) = ( 0.5961538 0.2500000 0.6538462), wk = 0.0041322 k( 169) = ( 0.5865385 0.2500000 0.6634615), wk = 0.0041322 k( 170) = ( 0.5769231 0.2500000 0.6730769), wk = 0.0041322 k( 171) = ( 0.5673077 0.2500000 0.6826923), wk = 0.0041322 k( 172) = ( 0.5576923 0.2500000 0.6923077), wk = 0.0041322 k( 173) = ( 0.5480769 0.2500000 0.7019231), wk = 0.0041322 k( 174) = ( 0.5384615 0.2500000 0.7115385), wk = 0.0041322 k( 175) = ( 0.5288462 0.2500000 0.7211538), wk = 0.0041322 k( 176) = ( 0.5192308 0.2500000 0.7307692), wk = 0.0041322 k( 177) = ( 0.5096154 0.2500000 0.7403846), wk = 0.0041322 k( 178) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0041322 k( 179) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0041322 k( 180) = ( 0.5000000 0.2596154 0.7403846), wk = 0.0041322 k( 181) = ( 0.5000000 0.2692308 0.7307692), wk = 0.0041322 k( 182) = ( 0.5000000 0.2788461 0.7211538), wk = 0.0041322 k( 183) = ( 0.5000000 0.2884615 0.7115385), wk = 0.0041322 k( 184) = ( 0.5000000 0.2980769 0.7019231), wk = 0.0041322 k( 185) = ( 0.5000000 0.3076923 0.6923077), wk = 0.0041322 k( 186) = ( 0.5000000 0.3173077 0.6826923), wk = 0.0041322 k( 187) = ( 0.5000000 0.3269231 0.6730769), wk = 0.0041322 k( 188) = ( 0.5000000 0.3365385 0.6634615), wk = 0.0041322 k( 189) = ( 0.5000000 0.3461538 0.6538462), wk = 0.0041322 k( 190) = ( 0.5000000 0.3557692 0.6442308), wk = 0.0041322 k( 191) = ( 0.5000000 0.3653846 0.6346154), wk = 0.0041322 k( 192) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0041322 k( 193) = ( 0.5000000 0.3846154 0.6153846), wk = 0.0041322 k( 194) = ( 0.5000000 0.3942308 0.6057692), wk = 0.0041322 k( 195) = ( 0.5000000 0.4038462 0.5961538), wk = 0.0041322 k( 196) = ( 0.5000000 0.4134615 0.5865385), wk = 0.0041322 k( 197) = ( 0.5000000 0.4230769 0.5769231), wk = 0.0041322 k( 198) = ( 0.5000000 0.4326923 0.5673077), wk = 0.0041322 k( 199) = ( 0.5000000 0.4423077 0.5576923), wk = 0.0041322 k( 200) = ( 0.5000000 0.4519231 0.5480769), wk = 0.0041322 k( 201) = ( 0.5000000 0.4615385 0.5384615), wk = 0.0041322 k( 202) = ( 0.5000000 0.4711538 0.5288462), wk = 0.0041322 k( 203) = ( 0.5000000 0.4807692 0.5192308), wk = 0.0041322 k( 204) = ( 0.5000000 0.4903846 0.5096154), wk = 0.0041322 k( 205) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0041322 k( 206) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0041322 k( 207) = ( 0.4943182 0.4943182 0.5113636), wk = 0.0041322 k( 208) = ( 0.4886364 0.4886364 0.5227273), wk = 0.0041322 k( 209) = ( 0.4829545 0.4829545 0.5340909), wk = 0.0041322 k( 210) = ( 0.4772727 0.4772727 0.5454545), wk = 0.0041322 k( 211) = ( 0.4715909 0.4715909 0.5568182), wk = 0.0041322 k( 212) = ( 0.4659091 0.4659091 0.5681818), wk = 0.0041322 k( 213) = ( 0.4602273 0.4602273 0.5795455), wk = 0.0041322 k( 214) = ( 0.4545455 0.4545454 0.5909091), wk = 0.0041322 k( 215) = ( 0.4488636 0.4488636 0.6022727), wk = 0.0041322 k( 216) = ( 0.4431818 0.4431818 0.6136364), wk = 0.0041322 k( 217) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0041322 k( 218) = ( 0.4318182 0.4318182 0.6363636), wk = 0.0041322 k( 219) = ( 0.4261364 0.4261364 0.6477273), wk = 0.0041322 k( 220) = ( 0.4204545 0.4204545 0.6590909), wk = 0.0041322 k( 221) = ( 0.4147727 0.4147727 0.6704545), wk = 0.0041322 k( 222) = ( 0.4090909 0.4090909 0.6818182), wk = 0.0041322 k( 223) = ( 0.4034091 0.4034091 0.6931818), wk = 0.0041322 k( 224) = ( 0.3977273 0.3977273 0.7045455), wk = 0.0041322 k( 225) = ( 0.3920455 0.3920454 0.7159091), wk = 0.0041322 k( 226) = ( 0.3863636 0.3863636 0.7272727), wk = 0.0041322 k( 227) = ( 0.3806818 0.3806818 0.7386364), wk = 0.0041322 k( 228) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0041322 k( 229) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0041322 k( 230) = ( 0.6153846 0.2307692 0.6153846), wk = 0.0041322 k( 231) = ( 0.6057692 0.2115385 0.6057692), wk = 0.0041322 k( 232) = ( 0.5961538 0.1923077 0.5961538), wk = 0.0041322 k( 233) = ( 0.5865385 0.1730769 0.5865385), wk = 0.0041322 k( 234) = ( 0.5769231 0.1538461 0.5769231), wk = 0.0041322 k( 235) = ( 0.5673077 0.1346154 0.5673077), wk = 0.0041322 k( 236) = ( 0.5576923 0.1153846 0.5576923), wk = 0.0041322 k( 237) = ( 0.5480769 0.0961538 0.5480769), wk = 0.0041322 k( 238) = ( 0.5384615 0.0769231 0.5384615), wk = 0.0041322 k( 239) = ( 0.5288462 0.0576923 0.5288462), wk = 0.0041322 k( 240) = ( 0.5192308 0.0384615 0.5192308), wk = 0.0041322 k( 241) = ( 0.5096154 0.0192308 0.5096154), wk = 0.0041322 k( 242) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0041322 Dense grid: 115339 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 49229 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.26 Mb ( 346, 50) NL pseudopotentials 0.43 Mb ( 173, 164) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 3205) G-vector shells 0.01 Mb ( 673) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.06 Mb ( 346, 200) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.25 Mb ( 164, 2, 50) Check: negative/imaginary core charge= -0.000001 0.000000 The potential is recalculated from file : ./KxBHx3.save/charge-density.dat Starting wfc are 92 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.1 secs Computing kpt #: 2 total cpu time spent up to now is 2.9 secs Computing kpt #: 3 total cpu time spent up to now is 3.5 secs Computing kpt #: 4 total cpu time spent up to now is 4.1 secs Computing kpt #: 5 total cpu time spent up to now is 4.7 secs Computing kpt #: 6 total cpu time spent up to now is 5.3 secs Computing kpt #: 7 total cpu time spent up to now is 5.9 secs Computing kpt #: 8 total cpu time spent up to now is 6.5 secs Computing kpt #: 9 total cpu time spent up to now is 7.0 secs Computing kpt #: 10 total cpu time spent up to now is 7.6 secs Computing kpt #: 11 total cpu time spent up to now is 8.1 secs Computing kpt #: 12 total cpu time spent up to now is 8.7 secs Computing kpt #: 13 total cpu time spent up to now is 9.3 secs Computing kpt #: 14 total cpu time spent up to now is 9.8 secs Computing kpt #: 15 total cpu time spent up to now is 10.4 secs Computing kpt #: 16 total cpu time spent up to now is 11.0 secs Computing kpt #: 17 total cpu time spent up to now is 11.6 secs Computing kpt #: 18 total cpu time spent up to now is 12.1 secs Computing kpt #: 19 total cpu time spent up to now is 12.7 secs Computing kpt #: 20 total cpu time spent up to now is 13.3 secs Computing kpt #: 21 total cpu time spent up to now is 13.9 secs Computing kpt #: 22 total cpu time spent up to now is 14.4 secs Computing kpt #: 23 total cpu time spent up to now is 15.0 secs Computing kpt #: 24 total cpu time spent up to now is 15.6 secs Computing kpt #: 25 total cpu time spent up to now is 16.1 secs Computing kpt #: 26 total cpu time spent up to now is 16.7 secs Computing kpt #: 27 total cpu time spent up to now is 17.2 secs Computing kpt #: 28 total cpu time spent up to now is 17.8 secs Computing kpt #: 29 total cpu time spent up to now is 18.3 secs Computing kpt #: 30 total cpu time spent up to now is 18.9 secs Computing kpt #: 31 total cpu time spent up to now is 19.4 secs Computing kpt #: 32 total cpu time spent up to now is 20.0 secs Computing kpt #: 33 total cpu time spent up to now is 20.5 secs Computing kpt #: 34 total cpu time spent up to now is 21.1 secs Computing kpt #: 35 total cpu time spent up to now is 21.6 secs Computing kpt #: 36 total cpu time spent up to now is 22.2 secs Computing kpt #: 37 total cpu time spent up to now is 22.7 secs Computing kpt #: 38 total cpu time spent up to now is 23.2 secs Computing kpt #: 39 total cpu time spent up to now is 23.8 secs Computing kpt #: 40 total cpu time spent up to now is 24.3 secs Computing kpt #: 41 total cpu time spent up to now is 24.9 secs Computing kpt #: 42 total cpu time spent up to now is 25.4 secs Computing kpt #: 43 total cpu time spent up to now is 26.0 secs Computing kpt #: 44 total cpu time spent up to now is 26.6 secs Computing kpt #: 45 total cpu time spent up to now is 27.1 secs Computing kpt #: 46 total cpu time spent up to now is 27.7 secs Computing kpt #: 47 total cpu time spent up to now is 28.3 secs Computing kpt #: 48 total cpu time spent up to now is 28.8 secs Computing kpt #: 49 total cpu time spent up to now is 29.4 secs Computing kpt #: 50 total cpu time spent up to now is 29.9 secs Computing kpt #: 51 total cpu time spent up to now is 30.5 secs Computing kpt #: 52 total cpu time spent up to now is 31.1 secs Computing kpt #: 53 total cpu time spent up to now is 31.6 secs Computing kpt #: 54 total cpu time spent up to now is 32.2 secs Computing kpt #: 55 total cpu time spent up to now is 32.8 secs Computing kpt #: 56 total cpu time spent up to now is 33.6 secs Computing kpt #: 57 total cpu time spent up to now is 34.3 secs Computing kpt #: 58 total cpu time spent up to now is 34.9 secs Computing kpt #: 59 total cpu time spent up to now is 35.5 secs Computing kpt #: 60 total cpu time spent up to now is 36.1 secs Computing kpt #: 61 total cpu time spent up to now is 37.6 secs Computing kpt #: 62 total cpu time spent up to now is 38.2 secs Computing kpt #: 63 total cpu time spent up to now is 38.7 secs Computing kpt #: 64 total cpu time spent up to now is 39.3 secs Computing kpt #: 65 total cpu time spent up to now is 39.9 secs Computing kpt #: 66 total cpu time spent up to now is 40.4 secs Computing kpt #: 67 total cpu time spent up to now is 41.0 secs Computing kpt #: 68 total cpu time spent up to now is 41.6 secs Computing kpt #: 69 total cpu time spent up to now is 42.2 secs Computing kpt #: 70 total cpu time spent up to now is 42.7 secs Computing kpt #: 71 total cpu time spent up to now is 43.3 secs Computing kpt #: 72 total cpu time spent up to now is 43.9 secs Computing kpt #: 73 total cpu time spent up to now is 44.4 secs Computing kpt #: 74 total cpu time spent up to now is 45.0 secs Computing kpt #: 75 total cpu time spent up to now is 45.7 secs Computing kpt #: 76 total cpu time spent up to now is 46.4 secs Computing kpt #: 77 total cpu time spent up to now is 47.1 secs Computing kpt #: 78 total cpu time spent up to now is 47.7 secs Computing kpt #: 79 total cpu time spent up to now is 48.3 secs Computing kpt #: 80 total cpu time spent up to now is 48.9 secs Computing kpt #: 81 total cpu time spent up to now is 49.5 secs Computing kpt #: 82 total cpu time spent up to now is 50.1 secs Computing kpt #: 83 total cpu time spent up to now is 50.6 secs Computing kpt #: 84 total cpu time spent up to now is 51.2 secs Computing kpt #: 85 total cpu time spent up to now is 51.8 secs Computing kpt #: 86 total cpu time spent up to now is 52.3 secs Computing kpt #: 87 total cpu time spent up to now is 52.9 secs Computing kpt #: 88 total cpu time spent up to now is 53.4 secs Computing kpt #: 89 total cpu time spent up to now is 54.0 secs Computing kpt #: 90 total cpu time spent up to now is 54.6 secs Computing kpt #: 91 total cpu time spent up to now is 55.2 secs Computing kpt #: 92 total cpu time spent up to now is 55.8 secs Computing kpt #: 93 total cpu time spent up to now is 56.3 secs Computing kpt #: 94 total cpu time spent up to now is 56.9 secs Computing kpt #: 95 total cpu time spent up to now is 57.5 secs Computing kpt #: 96 total cpu time spent up to now is 58.1 secs Computing kpt #: 97 total cpu time spent up to now is 58.7 secs Computing kpt #: 98 total cpu time spent up to now is 59.3 secs Computing kpt #: 99 total cpu time spent up to now is 59.9 secs Computing kpt #: 100 total cpu time spent up to now is 60.5 secs Computing kpt #: 101 total cpu time spent up to now is 61.1 secs Computing kpt #: 102 total cpu time spent up to now is 61.7 secs Computing kpt #: 103 total cpu time spent up to now is 62.3 secs Computing kpt #: 104 total cpu time spent up to now is 63.0 secs Computing kpt #: 105 total cpu time spent up to now is 63.7 secs Computing kpt #: 106 total cpu time spent up to now is 64.4 secs Computing kpt #: 107 total cpu time spent up to now is 65.1 secs Computing kpt #: 108 total cpu time spent up to now is 65.8 secs Computing kpt #: 109 total cpu time spent up to now is 66.3 secs Computing kpt #: 110 total cpu time spent up to now is 66.8 secs Computing kpt #: 111 total cpu time spent up to now is 67.4 secs Computing kpt #: 112 total cpu time spent up to now is 68.1 secs Computing kpt #: 113 total cpu time spent up to now is 68.7 secs Computing kpt #: 114 total cpu time spent up to now is 69.3 secs Computing kpt #: 115 total cpu time spent up to now is 69.9 secs Computing kpt #: 116 total cpu time spent up to now is 70.5 secs Computing kpt #: 117 total cpu time spent up to now is 71.1 secs Computing kpt #: 118 total cpu time spent up to now is 71.7 secs Computing kpt #: 119 total cpu time spent up to now is 72.2 secs Computing kpt #: 120 total cpu time spent up to now is 72.8 secs Computing kpt #: 121 total cpu time spent up to now is 73.4 secs Computing kpt #: 122 total cpu time spent up to now is 74.0 secs Computing kpt #: 123 total cpu time spent up to now is 74.7 secs Computing kpt #: 124 total cpu time spent up to now is 75.4 secs Computing kpt #: 125 total cpu time spent up to now is 76.1 secs Computing kpt #: 126 total cpu time spent up to now is 76.9 secs Computing kpt #: 127 total cpu time spent up to now is 77.6 secs Computing kpt #: 128 total cpu time spent up to now is 78.4 secs Computing kpt #: 129 total cpu time spent up to now is 79.1 secs Computing kpt #: 130 total cpu time spent up to now is 79.9 secs Computing kpt #: 131 total cpu time spent up to now is 80.7 secs Computing kpt #: 132 total cpu time spent up to now is 81.5 secs Computing kpt #: 133 total cpu time spent up to now is 82.2 secs Computing kpt #: 134 total cpu time spent up to now is 83.0 secs Computing kpt #: 135 total cpu time spent up to now is 83.8 secs Computing kpt #: 136 total cpu time spent up to now is 84.6 secs Computing kpt #: 137 total cpu time spent up to now is 85.5 secs Computing kpt #: 138 total cpu time spent up to now is 86.3 secs Computing kpt #: 139 total cpu time spent up to now is 87.1 secs Computing kpt #: 140 total cpu time spent up to now is 87.9 secs Computing kpt #: 141 total cpu time spent up to now is 88.7 secs Computing kpt #: 142 total cpu time spent up to now is 89.5 secs Computing kpt #: 143 total cpu time spent up to now is 90.3 secs Computing kpt #: 144 total cpu time spent up to now is 91.1 secs Computing kpt #: 145 total cpu time spent up to now is 91.9 secs Computing kpt #: 146 total cpu time spent up to now is 92.7 secs Computing kpt #: 147 total cpu time spent up to now is 93.5 secs Computing kpt #: 148 total cpu time spent up to now is 94.2 secs Computing kpt #: 149 total cpu time spent up to now is 94.8 secs Computing kpt #: 150 total cpu time spent up to now is 95.4 secs Computing kpt #: 151 total cpu time spent up to now is 95.9 secs Computing kpt #: 152 total cpu time spent up to now is 96.5 secs Computing kpt #: 153 total cpu time spent up to now is 97.1 secs Computing kpt #: 154 total cpu time spent up to now is 97.7 secs Computing kpt #: 155 total cpu time spent up to now is 98.3 secs Computing kpt #: 156 total cpu time spent up to now is 98.9 secs Computing kpt #: 157 total cpu time spent up to now is 99.5 secs Computing kpt #: 158 total cpu time spent up to now is 100.1 secs Computing kpt #: 159 total cpu time spent up to now is 100.7 secs Computing kpt #: 160 total cpu time spent up to now is 101.3 secs Computing kpt #: 161 total cpu time spent up to now is 101.9 secs Computing kpt #: 162 total cpu time spent up to now is 102.5 secs Computing kpt #: 163 total cpu time spent up to now is 103.1 secs Computing kpt #: 164 total cpu time spent up to now is 103.7 secs Computing kpt #: 165 total cpu time spent up to now is 104.2 secs Computing kpt #: 166 total cpu time spent up to now is 104.8 secs Computing kpt #: 167 total cpu time spent up to now is 105.4 secs Computing kpt #: 168 total cpu time spent up to now is 105.9 secs Computing kpt #: 169 total cpu time spent up to now is 106.5 secs Computing kpt #: 170 total cpu time spent up to now is 107.1 secs Computing kpt #: 171 total cpu time spent up to now is 107.7 secs Computing kpt #: 172 total cpu time spent up to now is 108.2 secs Computing kpt #: 173 total cpu time spent up to now is 108.8 secs Computing kpt #: 174 total cpu time spent up to now is 109.4 secs Computing kpt #: 175 total cpu time spent up to now is 110.0 secs Computing kpt #: 176 total cpu time spent up to now is 110.6 secs Computing kpt #: 177 total cpu time spent up to now is 111.2 secs Computing kpt #: 178 total cpu time spent up to now is 111.9 secs Computing kpt #: 179 total cpu time spent up to now is 112.7 secs Computing kpt #: 180 total cpu time spent up to now is 113.4 secs Computing kpt #: 181 total cpu time spent up to now is 114.1 secs Computing kpt #: 182 total cpu time spent up to now is 114.8 secs Computing kpt #: 183 total cpu time spent up to now is 115.5 secs Computing kpt #: 184 total cpu time spent up to now is 116.2 secs Computing kpt #: 185 total cpu time spent up to now is 116.9 secs Computing kpt #: 186 total cpu time spent up to now is 117.5 secs Computing kpt #: 187 total cpu time spent up to now is 118.1 secs Computing kpt #: 188 total cpu time spent up to now is 118.7 secs Computing kpt #: 189 total cpu time spent up to now is 119.4 secs Computing kpt #: 190 total cpu time spent up to now is 119.9 secs Computing kpt #: 191 total cpu time spent up to now is 120.6 secs Computing kpt #: 192 total cpu time spent up to now is 121.2 secs Computing kpt #: 193 total cpu time spent up to now is 121.8 secs Computing kpt #: 194 total cpu time spent up to now is 122.4 secs Computing kpt #: 195 total cpu time spent up to now is 122.9 secs Computing kpt #: 196 total cpu time spent up to now is 123.5 secs Computing kpt #: 197 total cpu time spent up to now is 124.1 secs Computing kpt #: 198 total cpu time spent up to now is 124.7 secs Computing kpt #: 199 total cpu time spent up to now is 125.3 secs Computing kpt #: 200 total cpu time spent up to now is 126.0 secs Computing kpt #: 201 total cpu time spent up to now is 126.7 secs Computing kpt #: 202 total cpu time spent up to now is 127.5 secs Computing kpt #: 203 total cpu time spent up to now is 128.3 secs Computing kpt #: 204 total cpu time spent up to now is 129.1 secs Computing kpt #: 205 total cpu time spent up to now is 129.9 secs Computing kpt #: 206 total cpu time spent up to now is 130.7 secs Computing kpt #: 207 total cpu time spent up to now is 131.5 secs Computing kpt #: 208 total cpu time spent up to now is 132.3 secs Computing kpt #: 209 total cpu time spent up to now is 133.2 secs Computing kpt #: 210 total cpu time spent up to now is 133.9 secs Computing kpt #: 211 total cpu time spent up to now is 134.6 secs Computing kpt #: 212 total cpu time spent up to now is 135.3 secs Computing kpt #: 213 total cpu time spent up to now is 135.9 secs Computing kpt #: 214 total cpu time spent up to now is 136.4 secs Computing kpt #: 215 total cpu time spent up to now is 137.0 secs Computing kpt #: 216 total cpu time spent up to now is 137.6 secs Computing kpt #: 217 total cpu time spent up to now is 138.2 secs Computing kpt #: 218 total cpu time spent up to now is 138.8 secs Computing kpt #: 219 total cpu time spent up to now is 139.4 secs Computing kpt #: 220 total cpu time spent up to now is 140.0 secs Computing kpt #: 221 total cpu time spent up to now is 140.5 secs Computing kpt #: 222 total cpu time spent up to now is 141.2 secs Computing kpt #: 223 total cpu time spent up to now is 141.8 secs Computing kpt #: 224 total cpu time spent up to now is 142.4 secs Computing kpt #: 225 total cpu time spent up to now is 143.0 secs Computing kpt #: 226 total cpu time spent up to now is 143.6 secs Computing kpt #: 227 total cpu time spent up to now is 144.1 secs Computing kpt #: 228 total cpu time spent up to now is 144.7 secs Computing kpt #: 229 total cpu time spent up to now is 145.3 secs Computing kpt #: 230 total cpu time spent up to now is 145.8 secs Computing kpt #: 231 total cpu time spent up to now is 146.4 secs Computing kpt #: 232 total cpu time spent up to now is 147.0 secs Computing kpt #: 233 total cpu time spent up to now is 147.5 secs Computing kpt #: 234 total cpu time spent up to now is 148.1 secs Computing kpt #: 235 total cpu time spent up to now is 148.6 secs Computing kpt #: 236 total cpu time spent up to now is 149.2 secs Computing kpt #: 237 total cpu time spent up to now is 149.8 secs Computing kpt #: 238 total cpu time spent up to now is 150.3 secs Computing kpt #: 239 total cpu time spent up to now is 150.9 secs Computing kpt #: 240 total cpu time spent up to now is 151.5 secs Computing kpt #: 241 total cpu time spent up to now is 152.0 secs Computing kpt #: 242 total cpu time spent up to now is 152.5 secs ethr = 2.38E-08, avg # of iterations = 20.7 total cpu time spent up to now is 152.5 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 6183 PWs) bands (ev): -27.2896 -27.2896 -27.2797 -27.2797 -10.9999 -10.9999 -10.9471 -10.9471 -10.7374 -10.7374 -10.7374 -10.7374 -10.7159 -10.7159 -10.6818 -10.6818 -10.6818 -10.6818 -4.8671 -4.8671 -4.8654 -4.8654 -4.8653 -4.8653 -4.1829 -4.1829 -2.8350 -2.8350 -2.8350 -2.8350 -0.3521 -0.3521 -0.3521 -0.3521 -0.3521 -0.3521 1.1183 1.1183 1.1258 1.1258 1.1258 1.1258 7.1191 7.1191 8.4142 8.4142 8.4142 8.4142 8.4160 8.4160 k = 0.0139-0.0080 0.0113 ( 6183 PWs) bands (ev): -27.2896 -27.2896 -27.2797 -27.2797 -10.9999 -10.9999 -10.9474 -10.9474 -10.7375 -10.7375 -10.7373 -10.7373 -10.7190 -10.7190 -10.6818 -10.6818 -10.6784 -10.6784 -4.8676 -4.8676 -4.8658 -4.8658 -4.8653 -4.8653 -4.1811 -4.1811 -2.8360 -2.8360 -2.8348 -2.8348 -0.3520 -0.3520 -0.3520 -0.3520 -0.3518 -0.3518 1.1183 1.1183 1.1256 1.1256 1.1262 1.1262 7.1201 7.1201 8.3894 8.3894 8.4084 8.4084 8.4096 8.4096 k = 0.0278-0.0160 0.0227 ( 6162 PWs) bands (ev): -27.2895 -27.2895 -27.2797 -27.2797 -10.9999 -10.9999 -10.9482 -10.9482 -10.7377 -10.7377 -10.7371 -10.7371 -10.7262 -10.7262 -10.6817 -10.6817 -10.6704 -10.6704 -4.8701 -4.8701 -4.8661 -4.8661 -4.8652 -4.8652 -4.1757 -4.1757 -2.8387 -2.8387 -2.8343 -2.8343 -0.3517 -0.3517 -0.3517 -0.3517 -0.3511 -0.3511 1.1181 1.1181 1.1253 1.1253 1.1273 1.1273 7.1233 7.1233 8.3253 8.3253 8.3914 8.3914 8.3923 8.3923 k = 0.0417-0.0241 0.0340 ( 6138 PWs) bands (ev): -27.2895 -27.2895 -27.2798 -27.2798 -10.9998 -10.9998 -10.9497 -10.9497 -10.7380 -10.7380 -10.7367 -10.7367 -10.7348 -10.7348 -10.6815 -10.6815 -10.6606 -10.6606 -4.8747 -4.8747 -4.8659 -4.8659 -4.8649 -4.8649 -4.1668 -4.1668 -2.8434 -2.8434 -2.8334 -2.8334 -0.3512 -0.3512 -0.3512 -0.3512 -0.3498 -0.3498 1.1165 1.1165 1.1259 1.1259 1.1292 1.1292 7.1285 7.1285 8.2414 8.2414 8.3641 8.3641 8.3647 8.3647 k = 0.0556-0.0321 0.0454 ( 6130 PWs) bands (ev): -27.2894 -27.2894 -27.2798 -27.2798 -10.9997 -10.9997 -10.9519 -10.9519 -10.7438 -10.7438 -10.7382 -10.7382 -10.7361 -10.7361 -10.6813 -10.6813 -10.6500 -10.6500 -4.8812 -4.8812 -4.8655 -4.8655 -4.8646 -4.8646 -4.1548 -4.1548 -2.8500 -2.8500 -2.8322 -2.8322 -0.3505 -0.3505 -0.3505 -0.3505 -0.3480 -0.3480 1.1131 1.1131 1.1278 1.1278 1.1318 1.1318 7.1356 7.1356 8.1485 8.1485 8.3279 8.3279 8.3282 8.3282 k = 0.0694-0.0401 0.0567 ( 6126 PWs) bands (ev): -27.2893 -27.2893 -27.2798 -27.2798 -10.9996 -10.9996 -10.9546 -10.9546 -10.7526 -10.7526 -10.7388 -10.7388 -10.7354 -10.7354 -10.6811 -10.6811 -10.6390 -10.6390 -4.8890 -4.8890 -4.8650 -4.8650 -4.8642 -4.8642 -4.1398 -4.1398 -2.8583 -2.8583 -2.8308 -2.8308 -0.3497 -0.3497 -0.3496 -0.3496 -0.3457 -0.3457 1.1082 1.1082 1.1309 1.1309 1.1351 1.1351 7.1444 7.1444 8.0520 8.0520 8.2843 8.2843 8.2844 8.2844 k = 0.0833-0.0481 0.0680 ( 6114 PWs) bands (ev): -27.2893 -27.2893 -27.2799 -27.2799 -10.9995 -10.9995 -10.9581 -10.9581 -10.7610 -10.7610 -10.7394 -10.7394 -10.7346 -10.7346 -10.6808 -10.6808 -10.6278 -10.6278 -4.8980 -4.8980 -4.8644 -4.8644 -4.8637 -4.8637 -4.1222 -4.1222 -2.8683 -2.8683 -2.8290 -2.8290 -0.3486 -0.3486 -0.3486 -0.3486 -0.3430 -0.3430 1.1021 1.1021 1.1349 1.1349 1.1391 1.1391 7.1546 7.1546 7.9543 7.9543 8.2346 8.2346 8.2351 8.2351 k = 0.0972-0.0561 0.0794 ( 6118 PWs) bands (ev): -27.2892 -27.2892 -27.2800 -27.2800 -10.9994 -10.9994 -10.9621 -10.9621 -10.7690 -10.7690 -10.7401 -10.7401 -10.7336 -10.7336 -10.6805 -10.6805 -10.6166 -10.6166 -4.9080 -4.9080 -4.8637 -4.8637 -4.8631 -4.8631 -4.1023 -4.1023 -2.8799 -2.8799 -2.8269 -2.8269 -0.3474 -0.3474 -0.3474 -0.3474 -0.3397 -0.3397 1.0950 1.0950 1.1396 1.1396 1.1438 1.1438 7.1659 7.1659 7.8567 7.8567 8.1806 8.1806 8.1815 8.1815 k = 0.1111-0.0642 0.0907 ( 6118 PWs) bands (ev): -27.2891 -27.2891 -27.2800 -27.2800 -10.9993 -10.9993 -10.9668 -10.9668 -10.7764 -10.7764 -10.7409 -10.7409 -10.7324 -10.7324 -10.6802 -10.6802 -10.6055 -10.6055 -4.9185 -4.9185 -4.8629 -4.8629 -4.8625 -4.8625 -4.0804 -4.0804 -2.8931 -2.8931 -2.8246 -2.8246 -0.3461 -0.3461 -0.3460 -0.3460 -0.3361 -0.3361 1.0868 1.0868 1.1450 1.1450 1.1490 1.1490 7.1780 7.1780 7.7602 7.7602 8.1235 8.1235 8.1248 8.1248 k = 0.1250-0.0722 0.1021 ( 6138 PWs) bands (ev): -27.2890 -27.2890 -27.2801 -27.2801 -10.9992 -10.9992 -10.9721 -10.9721 -10.7832 -10.7832 -10.7418 -10.7418 -10.7312 -10.7312 -10.6798 -10.6798 -10.5945 -10.5945 -4.9295 -4.9295 -4.8621 -4.8621 -4.8618 -4.8618 -4.0569 -4.0569 -2.9077 -2.9077 -2.8220 -2.8220 -0.3446 -0.3446 -0.3445 -0.3445 -0.3320 -0.3320 1.0777 1.0777 1.1511 1.1511 1.1549 1.1549 7.1905 7.1905 7.6651 7.6651 8.0643 8.0643 8.0660 8.0660 k = 0.1389-0.0802 0.1134 ( 6130 PWs) bands (ev): -27.2889 -27.2889 -27.2802 -27.2802 -10.9991 -10.9991 -10.9780 -10.9780 -10.7893 -10.7893 -10.7428 -10.7428 -10.7298 -10.7298 -10.6794 -10.6794 -10.5837 -10.5837 -4.9406 -4.9406 -4.8611 -4.8611 -4.8610 -4.8610 -4.0320 -4.0320 -2.9235 -2.9235 -2.8192 -2.8192 -0.3429 -0.3429 -0.3428 -0.3428 -0.3275 -0.3275 1.0677 1.0677 1.1577 1.1577 1.1613 1.1613 7.2031 7.2031 7.5719 7.5719 8.0040 8.0040 8.0060 8.0060 k = 0.1528-0.0882 0.1247 ( 6122 PWs) bands (ev): -27.2888 -27.2888 -27.2803 -27.2803 -10.9990 -10.9990 -10.9844 -10.9844 -10.7948 -10.7948 -10.7438 -10.7438 -10.7282 -10.7282 -10.6789 -10.6789 -10.5730 -10.5730 -4.9517 -4.9517 -4.8601 -4.8601 -4.8601 -4.8601 -4.0060 -4.0060 -2.9405 -2.9405 -2.8161 -2.8161 -0.3411 -0.3411 -0.3410 -0.3410 -0.3226 -0.3226 1.0570 1.0570 1.1649 1.1649 1.1683 1.1683 7.2152 7.2152 7.4809 7.4809 7.9432 7.9432 7.9455 7.9455 k = 0.1667-0.0962 0.1361 ( 6102 PWs) bands (ev): -27.2887 -27.2887 -27.2804 -27.2804 -10.9989 -10.9989 -10.9913 -10.9913 -10.7997 -10.7997 -10.7449 -10.7449 -10.7265 -10.7265 -10.6784 -10.6784 -10.5625 -10.5625 -4.9626 -4.9626 -4.8592 -4.8592 -4.8589 -4.8589 -3.9792 -3.9792 -2.9586 -2.9586 -2.8128 -2.8128 -0.3392 -0.3392 -0.3390 -0.3390 -0.3173 -0.3173 1.0456 1.0456 1.1725 1.1725 1.1757 1.1757 7.2265 7.2265 7.3922 7.3922 7.8825 7.8825 7.8850 7.8850 k = 0.1806-0.1042 0.1474 ( 6134 PWs) bands (ev): -27.2886 -27.2886 -27.2806 -27.2806 -10.9989 -10.9989 -10.9986 -10.9986 -10.8040 -10.8040 -10.7462 -10.7462 -10.7247 -10.7247 -10.6779 -10.6779 -10.5524 -10.5524 -4.9733 -4.9733 -4.8583 -4.8583 -4.8578 -4.8578 -3.9520 -3.9520 -2.9775 -2.9775 -2.8094 -2.8094 -0.3373 -0.3373 -0.3370 -0.3370 -0.3118 -0.3118 1.0336 1.0336 1.1806 1.1806 1.1835 1.1835 7.2366 7.2366 7.3061 7.3061 7.8223 7.8223 7.8252 7.8252 k = 0.1944-0.1123 0.1588 ( 6126 PWs) bands (ev): -27.2884 -27.2884 -27.2807 -27.2807 -11.0062 -11.0062 -10.9989 -10.9989 -10.8077 -10.8077 -10.7474 -10.7474 -10.7228 -10.7228 -10.6774 -10.6774 -10.5425 -10.5425 -4.9836 -4.9836 -4.8573 -4.8573 -4.8566 -4.8566 -3.9244 -3.9244 -2.9970 -2.9970 -2.8058 -2.8058 -0.3352 -0.3352 -0.3349 -0.3349 -0.3060 -0.3060 1.0212 1.0212 1.1891 1.1891 1.1917 1.1917 7.2227 7.2227 7.2452 7.2452 7.7631 7.7631 7.7663 7.7663 k = 0.2083-0.1203 0.1701 ( 6138 PWs) bands (ev): -27.2883 -27.2883 -27.2808 -27.2808 -11.0141 -11.0141 -10.9989 -10.9989 -10.8110 -10.8110 -10.7487 -10.7487 -10.7209 -10.7209 -10.6769 -10.6769 -10.5329 -10.5329 -4.9933 -4.9933 -4.8564 -4.8564 -4.8554 -4.8554 -3.8968 -3.8968 -3.0171 -3.0171 -2.8021 -2.8021 -0.3331 -0.3331 -0.3327 -0.3327 -0.2999 -0.2999 1.0083 1.0083 1.1979 1.1979 1.2001 1.2001 7.1422 7.1422 7.2518 7.2518 7.7053 7.7053 7.7087 7.7087 k = 0.2222-0.1283 0.1814 ( 6142 PWs) bands (ev): -27.2881 -27.2881 -27.2810 -27.2810 -11.0221 -11.0221 -10.9989 -10.9989 -10.8138 -10.8138 -10.7500 -10.7500 -10.7188 -10.7188 -10.6763 -10.6763 -10.5237 -10.5237 -5.0025 -5.0025 -4.8554 -4.8554 -4.8541 -4.8541 -3.8694 -3.8694 -3.0376 -3.0376 -2.7982 -2.7982 -0.3309 -0.3309 -0.3305 -0.3305 -0.2937 -0.2937 0.9951 0.9951 1.2069 1.2069 1.2088 1.2088 7.0646 7.0646 7.2563 7.2563 7.6490 7.6490 7.6526 7.6526 k = 0.2361-0.1363 0.1928 ( 6126 PWs) bands (ev): -27.2880 -27.2880 -27.2811 -27.2811 -11.0301 -11.0301 -10.9990 -10.9990 -10.8162 -10.8162 -10.7513 -10.7513 -10.7167 -10.7167 -10.6757 -10.6757 -10.5148 -10.5148 -5.0110 -5.0110 -4.8543 -4.8543 -4.8529 -4.8529 -3.8424 -3.8424 -3.0581 -3.0581 -2.7943 -2.7943 -0.3286 -0.3286 -0.3282 -0.3282 -0.2873 -0.2873 0.9818 0.9818 1.2160 1.2160 1.2177 1.2177 6.9901 6.9901 7.2585 7.2585 7.5945 7.5945 7.5984 7.5984 k = 0.2500-0.1443 0.2041 ( 6126 PWs) bands (ev): -27.2878 -27.2878 -27.2812 -27.2812 -11.0382 -11.0382 -10.9991 -10.9991 -10.8182 -10.8182 -10.7526 -10.7526 -10.7145 -10.7145 -10.6752 -10.6752 -10.5062 -10.5062 -5.0189 -5.0189 -4.8533 -4.8533 -4.8516 -4.8516 -3.8160 -3.8160 -3.0785 -3.0785 -2.7904 -2.7904 -0.3263 -0.3263 -0.3258 -0.3258 -0.2808 -0.2808 0.9684 0.9684 1.2253 1.2253 1.2266 1.2266 6.9188 6.9188 7.2583 7.2583 7.5421 7.5421 7.5461 7.5461 k = 0.2639-0.1524 0.2155 ( 6114 PWs) bands (ev): -27.2877 -27.2877 -27.2814 -27.2814 -11.0462 -11.0462 -10.9992 -10.9992 -10.8199 -10.8199 -10.7540 -10.7540 -10.7123 -10.7123 -10.6746 -10.6746 -10.4980 -10.4980 -5.0261 -5.0261 -4.8523 -4.8523 -4.8503 -4.8503 -3.7905 -3.7905 -3.0987 -3.0987 -2.7864 -2.7864 -0.3241 -0.3241 -0.3235 -0.3235 -0.2742 -0.2742 0.9549 0.9549 1.2347 1.2347 1.2356 1.2356 6.8508 6.8508 7.2557 7.2557 7.4918 7.4918 7.4960 7.4960 k = 0.2778-0.1604 0.2268 ( 6134 PWs) bands (ev): -27.2875 -27.2875 -27.2815 -27.2815 -11.0540 -11.0540 -10.9993 -10.9993 -10.8214 -10.8214 -10.7553 -10.7553 -10.7101 -10.7101 -10.6741 -10.6741 -10.4903 -10.4903 -5.0327 -5.0327 -4.8513 -4.8513 -4.8490 -4.8490 -3.7660 -3.7660 -3.1183 -3.1183 -2.7825 -2.7825 -0.3218 -0.3218 -0.3212 -0.3212 -0.2677 -0.2677 0.9416 0.9416 1.2440 1.2440 1.2446 1.2446 6.7862 6.7862 7.2508 7.2508 7.4438 7.4438 7.4482 7.4482 k = 0.2917-0.1684 0.2381 ( 6134 PWs) bands (ev): -27.2874 -27.2874 -27.2817 -27.2817 -11.0617 -11.0617 -10.9995 -10.9995 -10.8226 -10.8226 -10.7566 -10.7566 -10.7079 -10.7079 -10.6735 -10.6735 -10.4830 -10.4830 -5.0385 -5.0385 -4.8503 -4.8503 -4.8478 -4.8478 -3.7428 -3.7428 -3.1372 -3.1372 -2.7786 -2.7786 -0.3196 -0.3196 -0.3190 -0.3190 -0.2612 -0.2612 0.9285 0.9285 1.2531 1.2531 1.2534 1.2534 6.7250 6.7250 7.2438 7.2438 7.3983 7.3983 7.4029 7.4029 k = 0.3056-0.1764 0.2495 ( 6134 PWs) bands (ev): -27.2872 -27.2872 -27.2818 -27.2818 -11.0691 -11.0691 -10.9996 -10.9996 -10.8236 -10.8236 -10.7579 -10.7579 -10.7056 -10.7056 -10.6730 -10.6730 -10.4761 -10.4761 -5.0438 -5.0438 -4.8493 -4.8493 -4.8466 -4.8466 -3.7210 -3.7210 -3.1551 -3.1551 -2.7749 -2.7749 -0.3174 -0.3174 -0.3167 -0.3167 -0.2549 -0.2549 0.9157 0.9157 1.2621 1.2621 1.2621 1.2621 6.6675 6.6675 7.2349 7.2349 7.3553 7.3553 7.3601 7.3601 k = 0.3194-0.1844 0.2608 ( 6138 PWs) bands (ev): -27.2871 -27.2871 -27.2819 -27.2819 -11.0762 -11.0762 -10.9998 -10.9998 -10.8244 -10.8244 -10.7592 -10.7592 -10.7035 -10.7035 -10.6725 -10.6725 -10.4696 -10.4696 -5.0483 -5.0483 -4.8483 -4.8483 -4.8454 -4.8454 -3.7009 -3.7009 -3.1719 -3.1719 -2.7712 -2.7712 -0.3153 -0.3153 -0.3146 -0.3146 -0.2487 -0.2487 0.9033 0.9033 1.2705 1.2705 1.2709 1.2709 6.6135 6.6135 7.2244 7.2244 7.3150 7.3150 7.3199 7.3199 k = 0.3333-0.1925 0.2722 ( 6154 PWs) bands (ev): -27.2870 -27.2870 -27.2821 -27.2821 -11.0829 -11.0829 -11.0001 -11.0001 -10.8251 -10.8251 -10.7604 -10.7604 -10.7014 -10.7014 -10.6720 -10.6720 -10.4636 -10.4636 -5.0524 -5.0524 -4.8474 -4.8474 -4.8443 -4.8443 -3.6826 -3.6826 -3.1873 -3.1873 -2.7677 -2.7677 -0.3133 -0.3133 -0.3125 -0.3125 -0.2427 -0.2427 0.8914 0.8914 1.2787 1.2787 1.2793 1.2793 6.5633 6.5633 7.2127 7.2127 7.2774 7.2774 7.2824 7.2824 k = 0.3472-0.2005 0.2835 ( 6154 PWs) bands (ev): -27.2868 -27.2868 -27.2822 -27.2822 -11.0892 -11.0892 -11.0003 -11.0003 -10.8257 -10.8257 -10.7615 -10.7615 -10.6994 -10.6994 -10.6715 -10.6715 -10.4580 -10.4580 -5.0558 -5.0558 -4.8466 -4.8466 -4.8432 -4.8432 -3.6662 -3.6662 -3.2012 -3.2012 -2.7642 -2.7642 -0.3114 -0.3114 -0.3106 -0.3106 -0.2369 -0.2369 0.8801 0.8801 1.2864 1.2864 1.2874 1.2874 6.5168 6.5168 7.2002 7.2002 7.2426 7.2426 7.2477 7.2477 k = 0.3611-0.2085 0.2948 ( 6162 PWs) bands (ev): -27.2867 -27.2867 -27.2823 -27.2823 -11.0951 -11.0951 -11.0005 -11.0005 -10.8261 -10.8261 -10.7626 -10.7626 -10.6975 -10.6975 -10.6711 -10.6711 -10.4529 -10.4529 -5.0587 -5.0587 -4.8458 -4.8458 -4.8422 -4.8422 -3.6518 -3.6518 -3.2135 -3.2135 -2.7611 -2.7611 -0.3096 -0.3096 -0.3087 -0.3087 -0.2315 -0.2315 0.8695 0.8695 1.2937 1.2937 1.2950 1.2950 6.4741 6.4741 7.1872 7.1872 7.2106 7.2106 7.2159 7.2159 k = 0.3750-0.2165 0.3062 ( 6170 PWs) bands (ev): -27.2866 -27.2866 -27.2824 -27.2824 -11.1005 -11.1005 -11.0007 -11.0007 -10.8265 -10.8265 -10.7636 -10.7636 -10.6957 -10.6957 -10.6707 -10.6707 -10.4482 -10.4482 -5.0611 -5.0611 -4.8451 -4.8451 -4.8413 -4.8413 -3.6396 -3.6396 -3.2240 -3.2240 -2.7581 -2.7581 -0.3079 -0.3079 -0.3070 -0.3070 -0.2265 -0.2265 0.8597 0.8597 1.3006 1.3006 1.3021 1.3021 6.4354 6.4354 7.1743 7.1743 7.1815 7.1815 7.1870 7.1870 k = 0.3889-0.2245 0.3175 ( 6162 PWs) bands (ev): -27.2865 -27.2865 -27.2825 -27.2825 -11.1055 -11.1055 -11.0009 -11.0009 -10.8268 -10.8268 -10.7645 -10.7645 -10.6940 -10.6940 -10.6704 -10.6704 -10.4440 -10.4440 -5.0631 -5.0631 -4.8444 -4.8444 -4.8405 -4.8405 -3.6293 -3.6293 -3.2327 -3.2327 -2.7554 -2.7554 -0.3063 -0.3063 -0.3054 -0.3054 -0.2218 -0.2218 0.8507 0.8507 1.3068 1.3068 1.3086 1.3086 6.4005 6.4005 7.1554 7.1554 7.1610 7.1610 7.1617 7.1617 k = 0.4028-0.2325 0.3289 ( 6162 PWs) bands (ev): -27.2864 -27.2864 -27.2826 -27.2826 -11.1099 -11.1099 -11.0011 -11.0011 -10.8270 -10.8270 -10.7654 -10.7654 -10.6925 -10.6925 -10.6701 -10.6701 -10.4403 -10.4403 -5.0648 -5.0648 -4.8438 -4.8438 -4.8397 -4.8397 -3.6211 -3.6211 -3.2398 -3.2398 -2.7529 -2.7529 -0.3049 -0.3049 -0.3039 -0.3039 -0.2176 -0.2176 0.8425 0.8425 1.3125 1.3125 1.3145 1.3145 6.3697 6.3697 7.1323 7.1323 7.1379 7.1379 7.1497 7.1497 k = 0.4167-0.2406 0.3402 ( 6166 PWs) bands (ev): -27.2863 -27.2863 -27.2826 -27.2826 -11.1138 -11.1138 -11.0012 -11.0012 -10.8272 -10.8272 -10.7661 -10.7661 -10.6912 -10.6912 -10.6698 -10.6698 -10.4371 -10.4371 -5.0661 -5.0661 -4.8432 -4.8432 -4.8390 -4.8390 -3.6146 -3.6146 -3.2453 -3.2453 -2.7507 -2.7507 -0.3037 -0.3037 -0.3027 -0.3027 -0.2139 -0.2139 0.8354 0.8354 1.3175 1.3175 1.3197 1.3197 6.3429 6.3429 7.1122 7.1122 7.1179 7.1179 7.1387 7.1387 k = 0.4306-0.2486 0.3515 ( 6150 PWs) bands (ev): -27.2863 -27.2863 -27.2827 -27.2827 -11.1170 -11.1170 -11.0014 -11.0014 -10.8273 -10.8273 -10.7667 -10.7667 -10.6900 -10.6900 -10.6695 -10.6695 -10.4344 -10.4344 -5.0671 -5.0671 -4.8427 -4.8427 -4.8384 -4.8384 -3.6097 -3.6097 -3.2495 -3.2495 -2.7489 -2.7489 -0.3026 -0.3026 -0.3016 -0.3016 -0.2107 -0.2107 0.8292 0.8292 1.3218 1.3218 1.3241 1.3241 6.3201 6.3201 7.0952 7.0952 7.1010 7.1010 7.1290 7.1290 k = 0.4444-0.2566 0.3629 ( 6146 PWs) bands (ev): -27.2862 -27.2862 -27.2828 -27.2828 -11.1197 -11.1197 -11.0015 -11.0015 -10.8274 -10.8274 -10.7673 -10.7673 -10.6891 -10.6891 -10.6693 -10.6693 -10.4322 -10.4322 -5.0678 -5.0678 -4.8424 -4.8424 -4.8380 -4.8380 -3.6061 -3.6061 -3.2524 -3.2524 -2.7473 -2.7473 -0.3017 -0.3017 -0.3007 -0.3007 -0.2080 -0.2080 0.8241 0.8241 1.3254 1.3254 1.3279 1.3279 6.3015 6.3015 7.0812 7.0812 7.0870 7.0870 7.1207 7.1207 k = 0.4583-0.2646 0.3742 ( 6146 PWs) bands (ev): -27.2861 -27.2861 -27.2828 -27.2828 -11.1219 -11.1219 -11.0016 -11.0016 -10.8275 -10.8275 -10.7677 -10.7677 -10.6883 -10.6883 -10.6692 -10.6692 -10.4304 -10.4304 -5.0684 -5.0684 -4.8421 -4.8421 -4.8376 -4.8376 -3.6037 -3.6037 -3.2545 -3.2545 -2.7461 -2.7461 -0.3010 -0.3010 -0.3000 -0.3000 -0.2059 -0.2059 0.8201 0.8201 1.3282 1.3282 1.3308 1.3308 6.2869 6.2869 7.0703 7.0703 7.0762 7.0762 7.1141 7.1141 k = 0.4722-0.2726 0.3856 ( 6130 PWs) bands (ev): -27.2861 -27.2861 -27.2828 -27.2828 -11.1234 -11.1234 -11.0017 -11.0017 -10.8275 -10.8275 -10.7679 -10.7679 -10.6877 -10.6877 -10.6690 -10.6690 -10.4292 -10.4292 -5.0687 -5.0687 -4.8418 -4.8418 -4.8373 -4.8373 -3.6021 -3.6021 -3.2557 -3.2557 -2.7452 -2.7452 -0.3005 -0.3005 -0.2994 -0.2994 -0.2044 -0.2044 0.8172 0.8172 1.3303 1.3303 1.3329 1.3329 6.2766 6.2766 7.0626 7.0626 7.0685 7.0685 7.1093 7.1093 k = 0.4861-0.2807 0.3969 ( 6110 PWs) bands (ev): -27.2861 -27.2861 -27.2828 -27.2828 -11.1243 -11.1243 -11.0017 -11.0017 -10.8275 -10.8275 -10.7681 -10.7681 -10.6873 -10.6873 -10.6690 -10.6690 -10.4284 -10.4284 -5.0690 -5.0690 -4.8416 -4.8416 -4.8371 -4.8371 -3.6012 -3.6012 -3.2564 -3.2564 -2.7447 -2.7447 -0.3002 -0.3002 -0.2991 -0.2991 -0.2035 -0.2035 0.8155 0.8155 1.3315 1.3315 1.3342 1.3342 6.2703 6.2703 7.0579 7.0579 7.0638 7.0638 7.1063 7.1063 k = 0.5000-0.2887 0.4082 ( 6130 PWs) bands (ev): -27.2861 -27.2861 -27.2828 -27.2828 -11.1247 -11.1247 -11.0017 -11.0017 -10.8276 -10.8276 -10.7682 -10.7682 -10.6872 -10.6872 -10.6690 -10.6690 -10.4282 -10.4282 -5.0691 -5.0691 -4.8416 -4.8416 -4.8370 -4.8370 -3.6010 -3.6010 -3.2566 -3.2566 -2.7446 -2.7446 -0.3001 -0.3001 -0.2990 -0.2990 -0.2032 -0.2032 0.8149 0.8149 1.3319 1.3319 1.3346 1.3346 6.2682 6.2682 7.0563 7.0563 7.0622 7.0622 7.1053 7.1053 k = 0.5000-0.2887 0.4082 ( 6130 PWs) bands (ev): -27.2861 -27.2861 -27.2828 -27.2828 -11.1247 -11.1247 -11.0017 -11.0017 -10.8276 -10.8276 -10.7682 -10.7682 -10.6872 -10.6872 -10.6690 -10.6690 -10.4282 -10.4282 -5.0691 -5.0691 -4.8416 -4.8416 -4.8370 -4.8370 -3.6010 -3.6010 -3.2566 -3.2566 -2.7446 -2.7446 -0.3001 -0.3001 -0.2990 -0.2990 -0.2032 -0.2032 0.8149 0.8149 1.3319 1.3319 1.3346 1.3346 6.2682 6.2682 7.0563 7.0563 7.0622 7.0622 7.1053 7.1053 k = 0.5000-0.2726 0.4196 ( 6112 PWs) bands (ev): -27.2861 -27.2861 -27.2828 -27.2828 -11.1246 -11.1246 -11.0016 -11.0016 -10.8277 -10.8277 -10.7680 -10.7680 -10.6872 -10.6872 -10.6690 -10.6690 -10.4281 -10.4281 -5.0686 -5.0686 -4.8419 -4.8419 -4.8373 -4.8373 -3.6004 -3.6004 -3.2564 -3.2564 -2.7454 -2.7454 -0.2999 -0.2999 -0.2988 -0.2988 -0.2034 -0.2034 0.8159 0.8159 1.3313 1.3313 1.3342 1.3342 6.2694 6.2694 7.0549 7.0549 7.0610 7.0610 7.1075 7.1075 k = 0.5000-0.2566 0.4309 ( 6132 PWs) bands (ev): -27.2861 -27.2861 -27.2828 -27.2828 -11.1245 -11.1245 -11.0014 -11.0014 -10.8283 -10.8283 -10.7676 -10.7676 -10.6873 -10.6873 -10.6693 -10.6693 -10.4281 -10.4281 -5.0674 -5.0674 -4.8429 -4.8429 -4.8382 -4.8382 -3.5986 -3.5986 -3.2557 -3.2557 -2.7479 -2.7479 -0.2995 -0.2995 -0.2984 -0.2984 -0.2040 -0.2040 0.8188 0.8188 1.3289 1.3289 1.3337 1.3337 6.2728 6.2728 7.0496 7.0496 7.0580 7.0580 7.1139 7.1139 k = 0.5000-0.2406 0.4423 ( 6136 PWs) bands (ev): -27.2860 -27.2860 -27.2829 -27.2829 -11.1244 -11.1244 -11.0011 -11.0011 -10.8292 -10.8292 -10.7668 -10.7668 -10.6874 -10.6874 -10.6697 -10.6697 -10.4280 -10.4280 -5.0653 -5.0653 -4.8446 -4.8446 -4.8393 -4.8393 -3.5958 -3.5958 -3.2544 -3.2544 -2.7522 -2.7522 -0.2988 -0.2988 -0.2977 -0.2977 -0.2050 -0.2050 0.8237 0.8237 1.3241 1.3241 1.3335 1.3335 6.2785 6.2785 7.0398 7.0398 7.0545 7.0545 7.1245 7.1245 k = 0.5000-0.2245 0.4536 ( 6136 PWs) bands (ev): -27.2860 -27.2860 -27.2829 -27.2829 -11.1243 -11.1243 -11.0005 -11.0005 -10.8303 -10.8303 -10.7658 -10.7658 -10.6876 -10.6876 -10.6703 -10.6703 -10.4278 -10.4278 -5.0623 -5.0623 -4.8473 -4.8473 -4.8406 -4.8406 -3.5920 -3.5920 -3.2527 -3.2527 -2.7579 -2.7579 -0.2978 -0.2978 -0.2967 -0.2967 -0.2064 -0.2064 0.8305 0.8305 1.3174 1.3174 1.3334 1.3334 6.2865 6.2865 7.0258 7.0258 7.0503 7.0503 7.1394 7.1394 k = 0.5000-0.2085 0.4649 ( 6128 PWs) bands (ev): -27.2859 -27.2859 -27.2830 -27.2830 -11.1241 -11.1241 -10.9999 -10.9999 -10.8318 -10.8318 -10.7645 -10.7645 -10.6877 -10.6877 -10.6711 -10.6711 -10.4276 -10.4276 -5.0586 -5.0586 -4.8510 -4.8510 -4.8420 -4.8420 -3.5872 -3.5872 -3.2504 -3.2504 -2.7652 -2.7652 -0.2966 -0.2966 -0.2953 -0.2953 -0.2082 -0.2082 0.8392 0.8392 1.3087 1.3087 1.3334 1.3334 6.2967 6.2967 7.0081 7.0081 7.0456 7.0456 7.1585 7.1585 k = 0.5000-0.1925 0.4763 ( 6136 PWs) bands (ev): -27.2859 -27.2859 -27.2830 -27.2830 -11.1239 -11.1239 -10.9992 -10.9992 -10.8334 -10.8334 -10.7631 -10.7631 -10.6879 -10.6879 -10.6719 -10.6719 -10.4274 -10.4274 -5.0541 -5.0541 -4.8556 -4.8556 -4.8434 -4.8434 -3.5817 -3.5817 -3.2476 -3.2476 -2.7738 -2.7738 -0.2952 -0.2952 -0.2937 -0.2937 -0.2104 -0.2104 0.8496 0.8496 1.2982 1.2982 1.3335 1.3335 6.3091 6.3091 6.9869 6.9869 7.0404 7.0404 7.1817 7.1817 k = 0.5000-0.1764 0.4876 ( 6132 PWs) bands (ev): -27.2858 -27.2858 -27.2831 -27.2831 -11.1237 -11.1237 -10.9984 -10.9984 -10.8351 -10.8351 -10.7616 -10.7616 -10.6880 -10.6880 -10.6729 -10.6729 -10.4272 -10.4272 -5.0489 -5.0489 -4.8610 -4.8610 -4.8449 -4.8449 -3.5757 -3.5757 -3.2443 -3.2443 -2.7835 -2.7835 -0.2937 -0.2937 -0.2918 -0.2918 -0.2128 -0.2128 0.8618 0.8618 1.2860 1.2860 1.3335 1.3335 6.3236 6.3236 6.9628 6.9628 7.0350 7.0350 7.2090 7.2090 k = 0.5000-0.1604 0.4990 ( 6126 PWs) bands (ev): -27.2857 -27.2857 -27.2832 -27.2832 -11.1234 -11.1234 -10.9975 -10.9975 -10.8369 -10.8369 -10.7600 -10.7600 -10.6882 -10.6882 -10.6740 -10.6740 -10.4269 -10.4269 -5.0429 -5.0429 -4.8672 -4.8672 -4.8465 -4.8465 -3.5691 -3.5691 -3.2404 -3.2404 -2.7942 -2.7942 -0.2921 -0.2921 -0.2895 -0.2895 -0.2156 -0.2156 0.8755 0.8755 1.2722 1.2722 1.3336 1.3336 6.3403 6.3403 6.9361 6.9361 7.0295 7.0295 7.2403 7.2403 k = 0.5000-0.1443 0.5103 ( 6134 PWs) bands (ev): -27.2856 -27.2856 -27.2833 -27.2833 -11.1232 -11.1232 -10.9966 -10.9966 -10.8387 -10.8387 -10.7584 -10.7584 -10.6883 -10.6883 -10.6753 -10.6753 -10.4266 -10.4266 -5.0363 -5.0363 -4.8741 -4.8741 -4.8480 -4.8480 -3.5625 -3.5625 -3.2361 -3.2361 -2.8055 -2.8055 -0.2906 -0.2906 -0.2870 -0.2870 -0.2187 -0.2187 0.8908 0.8908 1.2569 1.2569 1.3336 1.3336 6.3590 6.3590 6.9072 6.9072 7.0241 7.0241 7.2754 7.2754 k = 0.5000-0.1283 0.5217 ( 6126 PWs) bands (ev): -27.2855 -27.2855 -27.2834 -27.2834 -11.1229 -11.1229 -10.9956 -10.9956 -10.8405 -10.8405 -10.7568 -10.7568 -10.6884 -10.6884 -10.6765 -10.6765 -10.4264 -10.4264 -5.0290 -5.0290 -4.8816 -4.8816 -4.8496 -4.8496 -3.5557 -3.5557 -3.2314 -3.2314 -2.8173 -2.8173 -0.2890 -0.2890 -0.2842 -0.2842 -0.2221 -0.2221 0.9074 0.9074 1.2401 1.2401 1.3337 1.3337 6.3798 6.3798 6.8764 6.8764 7.0189 7.0189 7.3144 7.3144 k = 0.5000-0.1123 0.5330 ( 6120 PWs) bands (ev): -27.2854 -27.2854 -27.2835 -27.2835 -11.1227 -11.1227 -10.9947 -10.9947 -10.8422 -10.8422 -10.7553 -10.7553 -10.6885 -10.6885 -10.6778 -10.6778 -10.4261 -10.4261 -5.0212 -5.0212 -4.8897 -4.8897 -4.8511 -4.8511 -3.5492 -3.5492 -3.2263 -3.2263 -2.8291 -2.8291 -0.2874 -0.2874 -0.2811 -0.2811 -0.2257 -0.2257 0.9253 0.9253 1.2222 1.2222 1.3337 1.3337 6.4024 6.4024 6.8442 6.8442 7.0141 7.0141 7.3570 7.3570 k = 0.5000-0.0962 0.5443 ( 6106 PWs) bands (ev): -27.2852 -27.2852 -27.2836 -27.2836 -11.1224 -11.1224 -10.9938 -10.9938 -10.8438 -10.8438 -10.7538 -10.7538 -10.6884 -10.6884 -10.6791 -10.6791 -10.4258 -10.4258 -5.0129 -5.0129 -4.8983 -4.8983 -4.8524 -4.8524 -3.5432 -3.5432 -3.2211 -3.2211 -2.8407 -2.8407 -0.2860 -0.2860 -0.2778 -0.2778 -0.2294 -0.2294 0.9443 0.9443 1.2031 1.2031 1.3338 1.3338 6.4268 6.4268 6.8108 6.8108 7.0098 7.0098 7.4032 7.4032 k = 0.5000-0.0802 0.5557 ( 6118 PWs) bands (ev): -27.2851 -27.2851 -27.2838 -27.2838 -11.1222 -11.1222 -10.9930 -10.9930 -10.8453 -10.8453 -10.7525 -10.7525 -10.6883 -10.6883 -10.6804 -10.6804 -10.4256 -10.4256 -5.0042 -5.0042 -4.9073 -4.9073 -4.8537 -4.8537 -3.5377 -3.5377 -3.2160 -3.2160 -2.8516 -2.8516 -0.2847 -0.2847 -0.2743 -0.2743 -0.2334 -0.2334 0.9643 0.9643 1.1830 1.1830 1.3339 1.3339 6.4530 6.4530 6.7767 6.7767 7.0060 7.0060 7.4527 7.4527 k = 0.5000-0.0642 0.5670 ( 6118 PWs) bands (ev): -27.2850 -27.2850 -27.2839 -27.2839 -11.1220 -11.1220 -10.9923 -10.9923 -10.8465 -10.8465 -10.7514 -10.7514 -10.6881 -10.6881 -10.6817 -10.6817 -10.4254 -10.4254 -4.9951 -4.9951 -4.9166 -4.9166 -4.8547 -4.8547 -3.5330 -3.5330 -3.2111 -3.2111 -2.8614 -2.8614 -0.2836 -0.2836 -0.2706 -0.2706 -0.2375 -0.2375 0.9852 0.9852 1.1621 1.1621 1.3339 1.3339 6.4808 6.4808 6.7422 6.7422 7.0028 7.0028 7.5055 7.5055 k = 0.5000-0.0481 0.5784 ( 6122 PWs) bands (ev): -27.2849 -27.2849 -27.2840 -27.2840 -11.1219 -11.1219 -10.9918 -10.9918 -10.8475 -10.8475 -10.7505 -10.7505 -10.6878 -10.6878 -10.6828 -10.6828 -10.4253 -10.4253 -4.9856 -4.9856 -4.9263 -4.9263 -4.8556 -4.8556 -3.5292 -3.5292 -3.2069 -3.2069 -2.8697 -2.8697 -0.2828 -0.2828 -0.2667 -0.2667 -0.2417 -0.2417 1.0067 1.0067 1.1405 1.1405 1.3339 1.3339 6.5100 6.5100 6.7075 6.7075 7.0003 7.0003 7.5612 7.5612 k = 0.5000-0.0321 0.5897 ( 6114 PWs) bands (ev): -27.2847 -27.2847 -27.2842 -27.2842 -11.1218 -11.1218 -10.9913 -10.9913 -10.8482 -10.8482 -10.7498 -10.7498 -10.6873 -10.6873 -10.6839 -10.6839 -10.4252 -10.4252 -4.9759 -4.9759 -4.9361 -4.9361 -4.8562 -4.8562 -3.5264 -3.5264 -3.2035 -3.2035 -2.8760 -2.8760 -0.2821 -0.2821 -0.2627 -0.2627 -0.2459 -0.2459 1.0287 1.0287 1.1185 1.1185 1.3340 1.3340 6.5406 6.5406 6.6729 6.6729 6.9985 6.9985 7.6197 7.6197 k = 0.5000-0.0160 0.6010 ( 6118 PWs) bands (ev): -27.2846 -27.2846 -27.2843 -27.2843 -11.1217 -11.1217 -10.9911 -10.9911 -10.8487 -10.8487 -10.7494 -10.7494 -10.6868 -10.6868 -10.6848 -10.6848 -10.4251 -10.4251 -4.9660 -4.9660 -4.9460 -4.9460 -4.8566 -4.8566 -3.5247 -3.5247 -3.2014 -3.2014 -2.8799 -2.8799 -0.2817 -0.2817 -0.2586 -0.2586 -0.2501 -0.2501 1.0510 1.0510 1.0961 1.0961 1.3340 1.3340 6.5724 6.5724 6.6387 6.6387 6.9974 6.9974 7.6807 7.6807 k = 0.5000-0.0000 0.6124 ( 6080 PWs) bands (ev): -27.2844 -27.2844 -27.2844 -27.2844 -11.1217 -11.1217 -10.9910 -10.9910 -10.8488 -10.8488 -10.7492 -10.7492 -10.6864 -10.6864 -10.6853 -10.6853 -10.4251 -10.4251 -4.9562 -4.9562 -4.9558 -4.9558 -4.8567 -4.8567 -3.5241 -3.5241 -3.2006 -3.2006 -2.8812 -2.8812 -0.2815 -0.2815 -0.2549 -0.2549 -0.2538 -0.2538 1.0731 1.0731 1.0741 1.0741 1.3340 1.3340 6.6051 6.6051 6.6052 6.6052 6.9971 6.9971 7.7438 7.7438 k = 0.5000-0.0000 0.6124 ( 6080 PWs) bands (ev): -27.2844 -27.2844 -27.2844 -27.2844 -11.1217 -11.1217 -10.9910 -10.9910 -10.8488 -10.8488 -10.7492 -10.7492 -10.6864 -10.6864 -10.6853 -10.6853 -10.4251 -10.4251 -4.9562 -4.9562 -4.9558 -4.9558 -4.8567 -4.8567 -3.5241 -3.5241 -3.2006 -3.2006 -2.8812 -2.8812 -0.2815 -0.2815 -0.2549 -0.2549 -0.2538 -0.2538 1.0731 1.0731 1.0741 1.0741 1.3340 1.3340 6.6051 6.6051 6.6052 6.6052 6.9971 6.9971 7.7438 7.7441 k = 0.4904 0.0167 0.6124 ( 6122 PWs) bands (ev): -27.2845 -27.2845 -27.2844 -27.2844 -11.1216 -11.1216 -10.9910 -10.9910 -10.8488 -10.8488 -10.7493 -10.7493 -10.6867 -10.6867 -10.6851 -10.6851 -10.4251 -10.4251 -4.9629 -4.9629 -4.9496 -4.9496 -4.8562 -4.8562 -3.5246 -3.5246 -3.2007 -3.2007 -2.8809 -2.8809 -0.2853 -0.2853 -0.2538 -0.2538 -0.2514 -0.2514 1.0581 1.0581 1.0893 1.0893 1.3337 1.3337 6.5830 6.5830 6.6271 6.6271 6.9992 6.9992 7.7008 7.7008 k = 0.4808 0.0333 0.6124 ( 6126 PWs) bands (ev): -27.2846 -27.2846 -27.2843 -27.2843 -11.1215 -11.1215 -10.9911 -10.9911 -10.8486 -10.8486 -10.7494 -10.7494 -10.6872 -10.6872 -10.6846 -10.6846 -10.4253 -10.4253 -4.9694 -4.9694 -4.9444 -4.9444 -4.8546 -4.8546 -3.5261 -3.5261 -3.2006 -3.2006 -2.8797 -2.8797 -0.2940 -0.2940 -0.2491 -0.2491 -0.2479 -0.2479 1.0432 1.0432 1.1050 1.1050 1.3328 1.3328 6.5624 6.5624 6.6465 6.6465 7.0060 7.0060 7.6605 7.6605 k = 0.4712 0.0500 0.6124 ( 6124 PWs) bands (ev): -27.2847 -27.2847 -27.2842 -27.2842 -11.1212 -11.1212 -10.9912 -10.9912 -10.8484 -10.8484 -10.7496 -10.7496 -10.6877 -10.6877 -10.6841 -10.6841 -10.4255 -10.4255 -4.9756 -4.9756 -4.9403 -4.9403 -4.8519 -4.8519 -3.5284 -3.5284 -3.2005 -3.2005 -2.8778 -2.8778 -0.3041 -0.3041 -0.2463 -0.2463 -0.2413 -0.2413 1.0290 1.0290 1.1206 1.1206 1.3313 1.3313 6.5436 6.5436 6.6626 6.6626 7.0175 7.0175 7.6231 7.6231 k = 0.4615 0.0666 0.6124 ( 6128 PWs) bands (ev): -27.2848 -27.2848 -27.2841 -27.2841 -11.1209 -11.1209 -10.9913 -10.9913 -10.8480 -10.8480 -10.7498 -10.7498 -10.6881 -10.6881 -10.6837 -10.6837 -10.4258 -10.4258 -4.9815 -4.9815 -4.9376 -4.9376 -4.8482 -4.8482 -3.5313 -3.5313 -3.2004 -3.2004 -2.8754 -2.8754 -0.3145 -0.3145 -0.2439 -0.2439 -0.2343 -0.2343 1.0155 1.0155 1.1361 1.1361 1.3291 1.3291 6.5265 6.5265 6.6751 6.6751 7.0334 7.0334 7.5888 7.5888 k = 0.4519 0.0833 0.6124 ( 6121 PWs) bands (ev): -27.2849 -27.2849 -27.2840 -27.2840 -11.1205 -11.1205 -10.9915 -10.9915 -10.8476 -10.8476 -10.7500 -10.7500 -10.6886 -10.6886 -10.6832 -10.6832 -10.4261 -10.4261 -4.9868 -4.9868 -4.9359 -4.9359 -4.8437 -4.8437 -3.5346 -3.5346 -3.2002 -3.2002 -2.8726 -2.8726 -0.3246 -0.3246 -0.2416 -0.2416 -0.2275 -0.2275 1.0031 1.0031 1.1512 1.1512 1.3262 1.3262 6.5111 6.5111 6.6842 6.6842 7.0530 7.0530 7.5578 7.5578 k = 0.4423 0.0999 0.6124 ( 6121 PWs) bands (ev): -27.2849 -27.2849 -27.2840 -27.2840 -11.1201 -11.1201 -10.9916 -10.9916 -10.8472 -10.8472 -10.7503 -10.7503 -10.6890 -10.6890 -10.6828 -10.6828 -10.4264 -10.4264 -4.9917 -4.9917 -4.9350 -4.9350 -4.8388 -4.8388 -3.5382 -3.5382 -3.2000 -3.2000 -2.8696 -2.8696 -0.3340 -0.3340 -0.2396 -0.2396 -0.2212 -0.2212 0.9918 0.9918 1.1658 1.1658 1.3228 1.3228 6.4975 6.4975 6.6903 6.6903 7.0750 7.0750 7.5302 7.5302 k = 0.4327 0.1166 0.6124 ( 6123 PWs) bands (ev): -27.2850 -27.2850 -27.2839 -27.2839 -11.1197 -11.1197 -10.9918 -10.9918 -10.8468 -10.8468 -10.7507 -10.7507 -10.6893 -10.6893 -10.6825 -10.6825 -10.4267 -10.4267 -4.9960 -4.9960 -4.9347 -4.9347 -4.8339 -4.8339 -3.5419 -3.5419 -3.1998 -3.1998 -2.8667 -2.8667 -0.3426 -0.3426 -0.2379 -0.2379 -0.2155 -0.2155 0.9817 0.9817 1.1799 1.1799 1.3187 1.3187 6.4856 6.4856 6.6941 6.6941 7.0980 7.0980 7.5060 7.5060 k = 0.4231 0.1332 0.6124 ( 6134 PWs) bands (ev): -27.2850 -27.2850 -27.2839 -27.2839 -11.1194 -11.1194 -10.9919 -10.9919 -10.8464 -10.8464 -10.7510 -10.7510 -10.6896 -10.6896 -10.6822 -10.6822 -10.4271 -10.4271 -4.9998 -4.9998 -4.9348 -4.9348 -4.8292 -4.8292 -3.5454 -3.5454 -3.1996 -3.1996 -2.8638 -2.8638 -0.3502 -0.3502 -0.2364 -0.2364 -0.2105 -0.2105 0.9730 0.9730 1.1931 1.1931 1.3141 1.3141 6.4756 6.4756 6.6962 6.6962 7.1205 7.1205 7.4854 7.4854 k = 0.4135 0.1499 0.6124 ( 6132 PWs) bands (ev): -27.2851 -27.2851 -27.2839 -27.2839 -11.1190 -11.1190 -10.9921 -10.9921 -10.8460 -10.8460 -10.7512 -10.7512 -10.6898 -10.6898 -10.6819 -10.6819 -10.4273 -10.4273 -5.0029 -5.0029 -4.9351 -4.9351 -4.8250 -4.8250 -3.5485 -3.5485 -3.1994 -3.1994 -2.8613 -2.8613 -0.3566 -0.3566 -0.2351 -0.2351 -0.2063 -0.2063 0.9657 0.9657 1.2052 1.2052 1.3091 1.3091 6.4673 6.4673 6.6973 6.6973 7.1412 7.1412 7.4684 7.4684 k = 0.4038 0.1665 0.6124 ( 6126 PWs) bands (ev): -27.2851 -27.2851 -27.2838 -27.2838 -11.1188 -11.1188 -10.9922 -10.9922 -10.8457 -10.8457 -10.7515 -10.7515 -10.6900 -10.6900 -10.6817 -10.6817 -10.4275 -10.4275 -5.0053 -5.0053 -4.9355 -4.9355 -4.8215 -4.8215 -3.5511 -3.5511 -3.1992 -3.1992 -2.8592 -2.8592 -0.3617 -0.3617 -0.2341 -0.2341 -0.2030 -0.2030 0.9600 0.9600 1.2159 1.2159 1.3040 1.3040 6.4609 6.4609 6.6976 6.6976 7.1587 7.1587 7.4551 7.4551 k = 0.3942 0.1832 0.6124 ( 6127 PWs) bands (ev): -27.2851 -27.2851 -27.2838 -27.2838 -11.1186 -11.1186 -10.9923 -10.9923 -10.8455 -10.8455 -10.7517 -10.7517 -10.6902 -10.6902 -10.6816 -10.6816 -10.4277 -10.4277 -5.0071 -5.0071 -4.9358 -4.9358 -4.8189 -4.8189 -3.5530 -3.5530 -3.1991 -3.1991 -2.8576 -2.8576 -0.3654 -0.3654 -0.2334 -0.2334 -0.2006 -0.2006 0.9558 0.9558 1.2247 1.2247 1.2992 1.2992 6.4563 6.4563 6.6977 6.6977 7.1721 7.1721 7.4456 7.4456 k = 0.3846 0.1999 0.6124 ( 6139 PWs) bands (ev): -27.2851 -27.2851 -27.2838 -27.2838 -11.1184 -11.1184 -10.9923 -10.9923 -10.8453 -10.8453 -10.7518 -10.7518 -10.6903 -10.6903 -10.6815 -10.6815 -10.4278 -10.4278 -5.0082 -5.0082 -4.9360 -4.9360 -4.8173 -4.8173 -3.5542 -3.5542 -3.1991 -3.1991 -2.8567 -2.8567 -0.3677 -0.3677 -0.2330 -0.2330 -0.1991 -0.1991 0.9533 0.9533 1.2307 1.2307 1.2957 1.2957 6.4535 6.4535 6.6976 6.6976 7.1804 7.1804 7.4399 7.4399 k = 0.3750 0.2165 0.6124 ( 6118 PWs) bands (ev): -27.2851 -27.2851 -27.2838 -27.2838 -11.1184 -11.1184 -10.9923 -10.9923 -10.8453 -10.8453 -10.7518 -10.7518 -10.6903 -10.6903 -10.6815 -10.6815 -10.4278 -10.4278 -5.0085 -5.0085 -4.9361 -4.9361 -4.8167 -4.8167 -3.5546 -3.5546 -3.1990 -3.1990 -2.8563 -2.8563 -0.3684 -0.3684 -0.2328 -0.2328 -0.1986 -0.1986 0.9525 0.9525 1.2329 1.2329 1.2944 1.2944 6.4526 6.4526 6.6976 6.6976 7.1832 7.1832 7.4380 7.4380 k = 0.3750 0.2165 0.6124 ( 6118 PWs) bands (ev): -27.2851 -27.2851 -27.2838 -27.2838 -11.1184 -11.1184 -10.9923 -10.9923 -10.8453 -10.8453 -10.7518 -10.7518 -10.6903 -10.6903 -10.6815 -10.6815 -10.4278 -10.4278 -5.0085 -5.0085 -4.9361 -4.9361 -4.8167 -4.8167 -3.5546 -3.5546 -3.1990 -3.1990 -2.8563 -2.8563 -0.3684 -0.3684 -0.2328 -0.2328 -0.1986 -0.1986 0.9525 0.9525 1.2329 1.2329 1.2944 1.2944 6.4526 6.4526 6.6976 6.6976 7.1832 7.1832 7.4380 7.4380 k = 0.3651 0.2108 0.5963 ( 6151 PWs) bands (ev): -27.2850 -27.2850 -27.2839 -27.2839 -11.1170 -11.1170 -10.9913 -10.9913 -10.8468 -10.8468 -10.7502 -10.7502 -10.6908 -10.6908 -10.6832 -10.6832 -10.4284 -10.4284 -5.0001 -5.0001 -4.9479 -4.9479 -4.8139 -4.8139 -3.5543 -3.5543 -3.1872 -3.1872 -2.8702 -2.8702 -0.3775 -0.3775 -0.2371 -0.2371 -0.1869 -0.1869 0.9711 0.9711 1.2194 1.2194 1.2887 1.2887 6.4827 6.4827 6.6627 6.6627 7.2034 7.2034 7.4900 7.4900 k = 0.3553 0.2051 0.5801 ( 6129 PWs) bands (ev): -27.2848 -27.2848 -27.2841 -27.2841 -11.1152 -11.1152 -10.9903 -10.9903 -10.8481 -10.8481 -10.7485 -10.7485 -10.6913 -10.6913 -10.6850 -10.6850 -10.4291 -10.4291 -4.9914 -4.9914 -4.9596 -4.9596 -4.8112 -4.8112 -3.5554 -3.5554 -3.1742 -3.1742 -2.8839 -2.8839 -0.3865 -0.3865 -0.2415 -0.2415 -0.1754 -0.1754 0.9900 0.9900 1.2058 1.2058 1.2827 1.2827 6.5149 6.5149 6.6302 6.6302 7.2250 7.2250 7.5452 7.5452 k = 0.3454 0.1994 0.5640 ( 6129 PWs) bands (ev): -27.2847 -27.2847 -27.2843 -27.2843 -11.1133 -11.1133 -10.9893 -10.9893 -10.8492 -10.8492 -10.7470 -10.7470 -10.6920 -10.6920 -10.6867 -10.6867 -10.4301 -10.4301 -4.9826 -4.9826 -4.9709 -4.9709 -4.8085 -4.8085 -3.5582 -3.5582 -3.1600 -3.1600 -2.8973 -2.8973 -0.3955 -0.3955 -0.2460 -0.2460 -0.1646 -0.1646 1.0089 1.0089 1.1922 1.1922 1.2766 1.2766 6.5493 6.5493 6.6006 6.6006 7.2480 7.2480 7.6033 7.6033 k = 0.3355 0.1937 0.5479 ( 6133 PWs) bands (ev): -27.2845 -27.2845 -27.2844 -27.2844 -11.1111 -11.1111 -10.9885 -10.9885 -10.8501 -10.8501 -10.7455 -10.7455 -10.6928 -10.6928 -10.6882 -10.6882 -10.4314 -10.4314 -4.9821 -4.9821 -4.9735 -4.9735 -4.8060 -4.8060 -3.5626 -3.5626 -3.1449 -3.1449 -2.9102 -2.9102 -0.4044 -0.4044 -0.2506 -0.2506 -0.1545 -0.1545 1.0277 1.0277 1.1787 1.1787 1.2702 1.2702 6.5744 6.5744 6.5860 6.5860 7.2723 7.2723 7.6643 7.6643 k = 0.3257 0.1880 0.5318 ( 6127 PWs) bands (ev): -27.2846 -27.2846 -27.2843 -27.2843 -11.1086 -11.1086 -10.9877 -10.9877 -10.8508 -10.8508 -10.7442 -10.7442 -10.6940 -10.6940 -10.6893 -10.6893 -10.4329 -10.4329 -4.9925 -4.9925 -4.9647 -4.9647 -4.8038 -4.8038 -3.5688 -3.5688 -3.1289 -3.1289 -2.9225 -2.9225 -0.4129 -0.4129 -0.2553 -0.2553 -0.1453 -0.1453 1.0462 1.0462 1.1655 1.1655 1.2638 1.2638 6.5521 6.5521 6.6247 6.6247 7.2979 7.2979 7.7280 7.7280 k = 0.3158 0.1823 0.5157 ( 6147 PWs) bands (ev): -27.2848 -27.2848 -27.2842 -27.2842 -11.1059 -11.1059 -10.9871 -10.9871 -10.8512 -10.8512 -10.7429 -10.7429 -10.6956 -10.6956 -10.6902 -10.6902 -10.4348 -10.4348 -5.0024 -5.0024 -4.9560 -4.9560 -4.8018 -4.8018 -3.5765 -3.5765 -3.1124 -3.1124 -2.9340 -2.9340 -0.4211 -0.4211 -0.2601 -0.2601 -0.1371 -0.1371 1.0641 1.0641 1.1527 1.1527 1.2572 1.2572 6.5339 6.5339 6.6655 6.6655 7.3247 7.3247 7.7746 7.7746 k = 0.3059 0.1766 0.4996 ( 6151 PWs) bands (ev): -27.2850 -27.2850 -27.2840 -27.2840 -11.1028 -11.1028 -10.9865 -10.9865 -10.8514 -10.8514 -10.7417 -10.7417 -10.6974 -10.6974 -10.6907 -10.6907 -10.4370 -10.4370 -5.0115 -5.0115 -4.9473 -4.9473 -4.8000 -4.8000 -3.5860 -3.5860 -3.0953 -3.0953 -2.9445 -2.9445 -0.4287 -0.4287 -0.2648 -0.2648 -0.1301 -0.1301 1.0813 1.0813 1.1404 1.1404 1.2505 1.2505 6.5202 6.5202 6.7085 6.7085 7.3526 7.3526 7.7277 7.7277 k = 0.2961 0.1709 0.4835 ( 6139 PWs) bands (ev): -27.2852 -27.2852 -27.2838 -27.2838 -11.0994 -11.0994 -10.9861 -10.9861 -10.8513 -10.8513 -10.7406 -10.7406 -10.6994 -10.6994 -10.6911 -10.6911 -10.4395 -10.4395 -5.0198 -5.0198 -4.9389 -4.9389 -4.7986 -4.7986 -3.5969 -3.5969 -3.0780 -3.0780 -2.9539 -2.9539 -0.4358 -0.4358 -0.2696 -0.2696 -0.1243 -0.1243 1.0975 1.0975 1.1288 1.1288 1.2439 1.2439 6.5115 6.5115 6.7535 6.7535 7.3817 7.3817 7.6837 7.6837 k = 0.2862 0.1652 0.4673 ( 6147 PWs) bands (ev): -27.2854 -27.2854 -27.2836 -27.2836 -11.0957 -11.0957 -10.9858 -10.9858 -10.8510 -10.8510 -10.7397 -10.7397 -10.7014 -10.7014 -10.6913 -10.6913 -10.4425 -10.4425 -5.0272 -5.0272 -4.9308 -4.9308 -4.7976 -4.7976 -3.6095 -3.6095 -3.0607 -3.0607 -2.9622 -2.9622 -0.4421 -0.4421 -0.2743 -0.2743 -0.1199 -0.1199 1.1126 1.1126 1.1181 1.1181 1.2372 1.2372 6.5078 6.5078 6.8005 6.8005 7.4117 7.4117 7.6429 7.6429 k = 0.2763 0.1595 0.4512 ( 6137 PWs) bands (ev): -27.2856 -27.2856 -27.2834 -27.2834 -11.0917 -11.0917 -10.9856 -10.9856 -10.8503 -10.8503 -10.7388 -10.7388 -10.7034 -10.7034 -10.6915 -10.6915 -10.4458 -10.4458 -5.0336 -5.0336 -4.9230 -4.9230 -4.7970 -4.7970 -3.6234 -3.6234 -3.0433 -3.0433 -2.9693 -2.9693 -0.4477 -0.4477 -0.2790 -0.2790 -0.1169 -0.1169 1.1079 1.1079 1.1268 1.1268 1.2305 1.2305 6.5095 6.5095 6.8496 6.8496 7.4427 7.4427 7.6052 7.6052 k = 0.2664 0.1538 0.4351 ( 6137 PWs) bands (ev): -27.2858 -27.2858 -27.2832 -27.2832 -11.0874 -11.0874 -10.9855 -10.9855 -10.8494 -10.8494 -10.7381 -10.7381 -10.7055 -10.7055 -10.6915 -10.6915 -10.4496 -10.4496 -5.0389 -5.0389 -4.9156 -4.9156 -4.7968 -4.7968 -3.6388 -3.6388 -3.0263 -3.0263 -2.9750 -2.9750 -0.4524 -0.4524 -0.2836 -0.2836 -0.1154 -0.1154 1.0989 1.0989 1.1394 1.1394 1.2239 1.2239 6.5168 6.5168 6.9005 6.9005 7.4745 7.4745 7.5707 7.5707 k = 0.2566 0.1481 0.4190 ( 6137 PWs) bands (ev): -27.2860 -27.2860 -27.2830 -27.2830 -11.0827 -11.0827 -10.9856 -10.9856 -10.8483 -10.8483 -10.7374 -10.7374 -10.7075 -10.7075 -10.6915 -10.6915 -10.4538 -10.4538 -5.0431 -5.0431 -4.9086 -4.9086 -4.7971 -4.7971 -3.6555 -3.6555 -3.0096 -3.0096 -2.9793 -2.9793 -0.4562 -0.4562 -0.2882 -0.2882 -0.1155 -0.1155 1.0909 1.0909 1.1506 1.1506 1.2173 1.2173 6.5298 6.5298 6.9534 6.9534 7.5070 7.5070 7.5391 7.5391 k = 0.2467 0.1424 0.4029 ( 6141 PWs) bands (ev): -27.2862 -27.2862 -27.2828 -27.2828 -11.0777 -11.0777 -10.9857 -10.9857 -10.8469 -10.8469 -10.7369 -10.7369 -10.7095 -10.7095 -10.6913 -10.6913 -10.4585 -10.4585 -5.0461 -5.0461 -4.9021 -4.9021 -4.7978 -4.7978 -3.6734 -3.6734 -2.9934 -2.9934 -2.9823 -2.9823 -0.4590 -0.4590 -0.2926 -0.2926 -0.1171 -0.1171 1.0840 1.0840 1.1603 1.1603 1.2109 1.2109 6.5487 6.5487 7.0081 7.0081 7.5103 7.5103 7.5402 7.5402 k = 0.2368 0.1367 0.3868 ( 6135 PWs) bands (ev): -27.2864 -27.2864 -27.2826 -27.2826 -11.0725 -11.0725 -10.9859 -10.9859 -10.8452 -10.8452 -10.7365 -10.7365 -10.7115 -10.7115 -10.6911 -10.6911 -10.4636 -10.4636 -5.0479 -5.0479 -4.8961 -4.8961 -4.7989 -4.7989 -3.6926 -3.6926 -2.9838 -2.9838 -2.9778 -2.9778 -0.4609 -0.4609 -0.2970 -0.2970 -0.1202 -0.1202 1.0781 1.0781 1.1685 1.1685 1.2046 1.2046 6.5735 6.5735 7.0646 7.0646 7.4839 7.4839 7.5739 7.5739 k = 0.2270 0.1310 0.3706 ( 6123 PWs) bands (ev): -27.2866 -27.2866 -27.2824 -27.2824 -11.0669 -11.0669 -10.9862 -10.9862 -10.8433 -10.8433 -10.7362 -10.7362 -10.7134 -10.7134 -10.6909 -10.6909 -10.4692 -10.4692 -5.0485 -5.0485 -4.8906 -4.8906 -4.8005 -4.8005 -3.7129 -3.7129 -2.9839 -2.9839 -2.9630 -2.9630 -0.4616 -0.4616 -0.3012 -0.3012 -0.1249 -0.1249 1.0734 1.0734 1.1752 1.1752 1.1984 1.1984 6.6044 6.6044 7.1228 7.1228 7.4598 7.4598 7.6082 7.6082 k = 0.2171 0.1253 0.3545 ( 6119 PWs) bands (ev): -27.2868 -27.2868 -27.2822 -27.2822 -11.0611 -11.0611 -10.9865 -10.9865 -10.8412 -10.8412 -10.7359 -10.7359 -10.7153 -10.7153 -10.6905 -10.6905 -10.4752 -10.4752 -5.0479 -5.0479 -4.8857 -4.8857 -4.8025 -4.8025 -3.7342 -3.7342 -2.9826 -2.9826 -2.9489 -2.9489 -0.4614 -0.4614 -0.3053 -0.3053 -0.1310 -0.1310 1.0698 1.0698 1.1803 1.1803 1.1924 1.1924 6.6412 6.6412 7.1827 7.1827 7.4375 7.4375 7.6429 7.6429 k = 0.2072 0.1196 0.3384 ( 6127 PWs) bands (ev): -27.2870 -27.2870 -27.2820 -27.2820 -11.0551 -11.0551 -10.9869 -10.9869 -10.8388 -10.8388 -10.7358 -10.7358 -10.7171 -10.7171 -10.6901 -10.6901 -10.4817 -10.4817 -5.0460 -5.0460 -4.8813 -4.8813 -4.8049 -4.8049 -3.7566 -3.7566 -2.9800 -2.9800 -2.9358 -2.9358 -0.4601 -0.4601 -0.3093 -0.3093 -0.1384 -0.1384 1.0673 1.0673 1.1836 1.1836 1.1869 1.1869 6.6840 6.6840 7.2442 7.2442 7.4166 7.4166 7.6781 7.6781 k = 0.1974 0.1140 0.3223 ( 6131 PWs) bands (ev): -27.2872 -27.2872 -27.2818 -27.2818 -11.0488 -11.0488 -10.9872 -10.9872 -10.8361 -10.8361 -10.7357 -10.7357 -10.7188 -10.7188 -10.6897 -10.6897 -10.4887 -10.4887 -5.0428 -5.0428 -4.8774 -4.8774 -4.8077 -4.8077 -3.7798 -3.7798 -2.9761 -2.9761 -2.9235 -2.9235 -0.4578 -0.4578 -0.3132 -0.3132 -0.1472 -0.1472 1.0658 1.0658 1.1806 1.1806 1.1865 1.1865 6.7328 6.7328 7.3071 7.3071 7.3968 7.3968 7.7136 7.7136 k = 0.1875 0.1083 0.3062 ( 6139 PWs) bands (ev): -27.2874 -27.2874 -27.2816 -27.2816 -11.0425 -11.0425 -10.9876 -10.9876 -10.8332 -10.8332 -10.7357 -10.7357 -10.7205 -10.7205 -10.6892 -10.6892 -10.4962 -10.4962 -5.0383 -5.0383 -4.8741 -4.8741 -4.8108 -4.8108 -3.8038 -3.8038 -2.9710 -2.9710 -2.9122 -2.9122 -0.4545 -0.4545 -0.3169 -0.3169 -0.1572 -0.1572 1.0654 1.0654 1.1753 1.1753 1.1872 1.1872 6.7873 6.7873 7.3713 7.3713 7.3778 7.3778 7.7495 7.7495 k = 0.1776 0.1026 0.2901 ( 6143 PWs) bands (ev): -27.2876 -27.2876 -27.2815 -27.2815 -11.0360 -11.0360 -10.9878 -10.9878 -10.8301 -10.8301 -10.7357 -10.7357 -10.7222 -10.7222 -10.6887 -10.6887 -10.5041 -10.5041 -5.0327 -5.0327 -4.8713 -4.8713 -4.8142 -4.8142 -3.8285 -3.8285 -2.9649 -2.9649 -2.9017 -2.9017 -0.4503 -0.4503 -0.3204 -0.3204 -0.1682 -0.1682 1.0660 1.0660 1.1702 1.1702 1.1868 1.1868 6.8475 6.8475 7.3593 7.3593 7.4369 7.4369 7.7858 7.7858 k = 0.1678 0.0969 0.2740 ( 6137 PWs) bands (ev): -27.2878 -27.2878 -27.2813 -27.2813 -11.0296 -11.0296 -10.9880 -10.9880 -10.8266 -10.8266 -10.7357 -10.7357 -10.7237 -10.7237 -10.6882 -10.6882 -10.5124 -10.5124 -5.0259 -5.0259 -4.8689 -4.8689 -4.8179 -4.8179 -3.8538 -3.8538 -2.9577 -2.9577 -2.8923 -2.8923 -0.4453 -0.4453 -0.3237 -0.3237 -0.1801 -0.1801 1.0674 1.0674 1.1652 1.1652 1.1853 1.1853 6.9132 6.9132 7.3411 7.3411 7.5035 7.5035 7.8225 7.8225 k = 0.1579 0.0912 0.2578 ( 6133 PWs) bands (ev): -27.2880 -27.2880 -27.2811 -27.2811 -11.0233 -11.0233 -10.9879 -10.9879 -10.8229 -10.8229 -10.7358 -10.7358 -10.7252 -10.7252 -10.6876 -10.6876 -10.5212 -10.5212 -5.0179 -5.0179 -4.8670 -4.8670 -4.8217 -4.8217 -3.8795 -3.8795 -2.9497 -2.9497 -2.8837 -2.8837 -0.4396 -0.4396 -0.3269 -0.3269 -0.1928 -0.1928 1.0697 1.0697 1.1605 1.1605 1.1829 1.1829 6.9842 6.9842 7.3230 7.3230 7.5710 7.5710 7.8596 7.8596 k = 0.1480 0.0855 0.2417 ( 6143 PWs) bands (ev): -27.2882 -27.2882 -27.2809 -27.2809 -11.0173 -11.0173 -10.9876 -10.9876 -10.8188 -10.8188 -10.7359 -10.7359 -10.7266 -10.7266 -10.6871 -10.6871 -10.5304 -10.5304 -5.0090 -5.0090 -4.8655 -4.8655 -4.8256 -4.8256 -3.9056 -3.9056 -2.9411 -2.9411 -2.8760 -2.8760 -0.4332 -0.4332 -0.3299 -0.3299 -0.2061 -0.2061 1.0726 1.0726 1.1561 1.1561 1.1796 1.1796 7.0602 7.0602 7.3052 7.3052 7.6393 7.6393 7.8971 7.8971 k = 0.1382 0.0798 0.2256 ( 6129 PWs) bands (ev): -27.2883 -27.2883 -27.2808 -27.2808 -11.0119 -11.0119 -10.9867 -10.9867 -10.8143 -10.8143 -10.7360 -10.7360 -10.7279 -10.7279 -10.6865 -10.6865 -10.5399 -10.5399 -4.9991 -4.9991 -4.8644 -4.8644 -4.8296 -4.8296 -3.9318 -3.9318 -2.9318 -2.9318 -2.8692 -2.8692 -0.4264 -0.4264 -0.3327 -0.3327 -0.2199 -0.2199 1.0761 1.0761 1.1519 1.1519 1.1756 1.1756 7.1405 7.1405 7.2879 7.2879 7.7081 7.7081 7.9351 7.9351 k = 0.1283 0.0741 0.2095 ( 6143 PWs) bands (ev): -27.2885 -27.2885 -27.2806 -27.2806 -11.0074 -11.0074 -10.9850 -10.9850 -10.8095 -10.8095 -10.7362 -10.7362 -10.7292 -10.7292 -10.6859 -10.6859 -10.5499 -10.5499 -4.9883 -4.9883 -4.8637 -4.8637 -4.8337 -4.8337 -3.9580 -3.9580 -2.9222 -2.9222 -2.8632 -2.8632 -0.4192 -0.4192 -0.3354 -0.3354 -0.2338 -0.2338 1.0801 1.0801 1.1480 1.1480 1.1711 1.1711 7.2214 7.2214 7.2747 7.2747 7.7771 7.7771 7.9737 7.9737 k = 0.1184 0.0684 0.1934 ( 6143 PWs) bands (ev): -27.2886 -27.2886 -27.2805 -27.2805 -11.0040 -11.0040 -10.9824 -10.9824 -10.8042 -10.8042 -10.7363 -10.7363 -10.7303 -10.7303 -10.6854 -10.6854 -10.5602 -10.5602 -4.9768 -4.9768 -4.8633 -4.8633 -4.8377 -4.8377 -3.9839 -3.9839 -2.9123 -2.9123 -2.8580 -2.8580 -0.4117 -0.4117 -0.3379 -0.3379 -0.2478 -0.2478 1.0844 1.0844 1.1443 1.1443 1.1662 1.1662 7.2450 7.2450 7.3234 7.3234 7.8460 7.8460 8.0127 8.0127 k = 0.1086 0.0627 0.1773 ( 6135 PWs) bands (ev): -27.2888 -27.2888 -27.2804 -27.2804 -11.0019 -11.0019 -10.9787 -10.9787 -10.7984 -10.7984 -10.7364 -10.7364 -10.7314 -10.7314 -10.6848 -10.6848 -10.5707 -10.5707 -4.9648 -4.9648 -4.8631 -4.8631 -4.8416 -4.8416 -4.0095 -4.0095 -2.9024 -2.9024 -2.8535 -2.8535 -0.4042 -0.4042 -0.3401 -0.3401 -0.2617 -0.2617 1.0890 1.0890 1.1410 1.1410 1.1611 1.1611 7.2301 7.2301 7.4149 7.4149 7.9144 7.9144 8.0523 8.0523 k = 0.0987 0.0570 0.1612 ( 6139 PWs) bands (ev): -27.2889 -27.2889 -27.2803 -27.2803 -11.0007 -11.0007 -10.9744 -10.9744 -10.7922 -10.7922 -10.7365 -10.7365 -10.7324 -10.7324 -10.6843 -10.6843 -10.5816 -10.5816 -4.9524 -4.9524 -4.8631 -4.8631 -4.8453 -4.8453 -4.0344 -4.0344 -2.8926 -2.8926 -2.8496 -2.8496 -0.3967 -0.3967 -0.3422 -0.3422 -0.2752 -0.2752 1.0936 1.0936 1.1379 1.1379 1.1559 1.1559 7.2138 7.2138 7.5120 7.5120 7.9820 7.9820 8.0924 8.0924 k = 0.0888 0.0513 0.1450 ( 6139 PWs) bands (ev): -27.2890 -27.2890 -27.2802 -27.2802 -11.0001 -11.0001 -10.9699 -10.9699 -10.7855 -10.7855 -10.7366 -10.7366 -10.7333 -10.7333 -10.6839 -10.6839 -10.5926 -10.5926 -4.9398 -4.9398 -4.8633 -4.8633 -4.8489 -4.8489 -4.0585 -4.0585 -2.8831 -2.8831 -2.8463 -2.8463 -0.3893 -0.3893 -0.3441 -0.3441 -0.2882 -0.2882 1.0983 1.0983 1.1351 1.1351 1.1508 1.1508 7.1979 7.1979 7.6126 7.6126 8.0480 8.0480 8.1328 8.1328 k = 0.0789 0.0456 0.1289 ( 6129 PWs) bands (ev): -27.2891 -27.2891 -27.2801 -27.2801 -10.9998 -10.9998 -10.9655 -10.9655 -10.7782 -10.7782 -10.7367 -10.7367 -10.7341 -10.7341 -10.6834 -10.6834 -10.6039 -10.6039 -4.9273 -4.9273 -4.8636 -4.8636 -4.8522 -4.8522 -4.0813 -4.0813 -2.8740 -2.8740 -2.8436 -2.8436 -0.3823 -0.3823 -0.3457 -0.3457 -0.3004 -0.3004 1.1027 1.1027 1.1326 1.1326 1.1459 1.1459 7.1828 7.1828 7.7160 7.7160 8.1118 8.1118 8.1735 8.1735 k = 0.0691 0.0399 0.1128 ( 6121 PWs) bands (ev): -27.2892 -27.2892 -27.2800 -27.2800 -10.9996 -10.9996 -10.9614 -10.9614 -10.7705 -10.7705 -10.7368 -10.7368 -10.7348 -10.7348 -10.6831 -10.6831 -10.6152 -10.6152 -4.9151 -4.9151 -4.8640 -4.8640 -4.8552 -4.8552 -4.1027 -4.1027 -2.8656 -2.8656 -2.8413 -2.8413 -0.3758 -0.3758 -0.3472 -0.3472 -0.3117 -0.3117 1.1069 1.1069 1.1303 1.1303 1.1413 1.1413 7.1689 7.1689 7.8213 7.8213 8.1726 8.1726 8.2142 8.2142 k = 0.0592 0.0342 0.0967 ( 6119 PWs) bands (ev): -27.2893 -27.2893 -27.2799 -27.2799 -10.9996 -10.9996 -10.9577 -10.9577 -10.7623 -10.7623 -10.7368 -10.7368 -10.7354 -10.7354 -10.6827 -10.6827 -10.6267 -10.6267 -4.9036 -4.9036 -4.8644 -4.8644 -4.8579 -4.8579 -4.1223 -4.1223 -2.8579 -2.8579 -2.8395 -2.8395 -0.3699 -0.3699 -0.3485 -0.3485 -0.3219 -0.3219 1.1107 1.1107 1.1284 1.1284 1.1372 1.1372 7.1563 7.1563 7.9277 7.9277 8.2294 8.2294 8.2544 8.2544 k = 0.0493 0.0285 0.0806 ( 6121 PWs) bands (ev): -27.2893 -27.2893 -27.2798 -27.2798 -10.9997 -10.9997 -10.9545 -10.9545 -10.7538 -10.7538 -10.7368 -10.7368 -10.7359 -10.7359 -10.6824 -10.6824 -10.6380 -10.6380 -4.8931 -4.8931 -4.8648 -4.8648 -4.8602 -4.8602 -4.1397 -4.1397 -2.8512 -2.8512 -2.8380 -2.8380 -0.3647 -0.3647 -0.3496 -0.3496 -0.3308 -0.3308 1.1139 1.1139 1.1269 1.1269 1.1336 1.1336 7.1453 7.1453 8.0339 8.0339 8.2811 8.2811 8.2935 8.2935 k = 0.0395 0.0228 0.0645 ( 6131 PWs) bands (ev): -27.2894 -27.2894 -27.2798 -27.2798 -10.9997 -10.9997 -10.9518 -10.9518 -10.7452 -10.7452 -10.7368 -10.7368 -10.7361 -10.7361 -10.6822 -10.6822 -10.6493 -10.6493 -4.8839 -4.8839 -4.8652 -4.8652 -4.8622 -4.8622 -4.1547 -4.1547 -2.8455 -2.8455 -2.8368 -2.8368 -0.3602 -0.3602 -0.3505 -0.3505 -0.3383 -0.3383 1.1164 1.1164 1.1257 1.1257 1.1307 1.1307 7.1361 7.1361 8.1379 8.1379 8.3262 8.3262 8.3304 8.3304 k = 0.0296 0.0171 0.0483 ( 6135 PWs) bands (ev): -27.2895 -27.2895 -27.2797 -27.2797 -10.9998 -10.9998 -10.9497 -10.9497 -10.7387 -10.7387 -10.7370 -10.7370 -10.7337 -10.7337 -10.6820 -10.6820 -10.6601 -10.6601 -4.8763 -4.8763 -4.8656 -4.8656 -4.8636 -4.8636 -4.1667 -4.1667 -2.8409 -2.8409 -2.8360 -2.8360 -0.3567 -0.3567 -0.3512 -0.3512 -0.3442 -0.3442 1.1178 1.1178 1.1252 1.1252 1.1285 1.1285 7.1287 7.1287 8.2367 8.2367 8.3629 8.3629 8.3641 8.3641 k = 0.0197 0.0114 0.0322 ( 6157 PWs) bands (ev): -27.2895 -27.2895 -27.2797 -27.2797 -10.9999 -10.9999 -10.9482 -10.9482 -10.7376 -10.7376 -10.7372 -10.7372 -10.7262 -10.7262 -10.6819 -10.6819 -10.6702 -10.6702 -4.8707 -4.8707 -4.8659 -4.8659 -4.8647 -4.8647 -4.1756 -4.1756 -2.8376 -2.8376 -2.8354 -2.8354 -0.3542 -0.3542 -0.3517 -0.3517 -0.3486 -0.3486 1.1183 1.1183 1.1253 1.1253 1.1270 1.1270 7.1234 7.1234 8.3243 8.3243 8.3901 8.3901 8.3918 8.3918 k = 0.0099 0.0057 0.0161 ( 6183 PWs) bands (ev): -27.2896 -27.2896 -27.2797 -27.2797 -10.9999 -10.9999 -10.9474 -10.9474 -10.7374 -10.7374 -10.7374 -10.7374 -10.7191 -10.7191 -10.6818 -10.6818 -10.6783 -10.6783 -4.8677 -4.8677 -4.8659 -4.8659 -4.8652 -4.8652 -4.1810 -4.1810 -2.8357 -2.8357 -2.8351 -2.8351 -0.3526 -0.3526 -0.3520 -0.3520 -0.3512 -0.3512 1.1183 1.1183 1.1257 1.1257 1.1261 1.1261 7.1201 7.1201 8.3895 8.3895 8.4080 8.4080 8.4093 8.4093 k = 0.0000 0.0000 0.0000 ( 6183 PWs) bands (ev): -27.2896 -27.2896 -27.2797 -27.2797 -10.9999 -10.9999 -10.9471 -10.9471 -10.7374 -10.7374 -10.7374 -10.7374 -10.7159 -10.7159 -10.6818 -10.6818 -10.6818 -10.6818 -4.8671 -4.8671 -4.8654 -4.8654 -4.8653 -4.8653 -4.1829 -4.1829 -2.8350 -2.8350 -2.8350 -2.8350 -0.3521 -0.3521 -0.3521 -0.3521 -0.3521 -0.3521 1.1183 1.1183 1.1258 1.1258 1.1258 1.1258 7.1191 7.1191 8.4142 8.4142 8.4142 8.4142 8.4160 8.4160 k = 0.0000 0.0000 0.0000 ( 6183 PWs) bands (ev): -27.2896 -27.2896 -27.2797 -27.2797 -10.9999 -10.9999 -10.9471 -10.9471 -10.7374 -10.7374 -10.7374 -10.7374 -10.7159 -10.7159 -10.6818 -10.6818 -10.6818 -10.6818 -4.8671 -4.8671 -4.8654 -4.8654 -4.8653 -4.8653 -4.1829 -4.1829 -2.8350 -2.8350 -2.8350 -2.8350 -0.3521 -0.3521 -0.3521 -0.3521 -0.3521 -0.3521 1.1183 1.1183 1.1258 1.1258 1.1258 1.1258 7.1191 7.1191 8.4142 8.4142 8.4142 8.4142 8.4160 8.4160 k = 0.0161 0.0093 0.0066 ( 6183 PWs) bands (ev): -27.2896 -27.2896 -27.2797 -27.2797 -10.9999 -10.9999 -10.9474 -10.9474 -10.7374 -10.7374 -10.7374 -10.7374 -10.7191 -10.7191 -10.6818 -10.6818 -10.6783 -10.6783 -4.8677 -4.8677 -4.8658 -4.8658 -4.8652 -4.8652 -4.1810 -4.1810 -2.8354 -2.8354 -2.8354 -2.8354 -0.3529 -0.3529 -0.3515 -0.3515 -0.3514 -0.3514 1.1183 1.1183 1.1257 1.1257 1.1261 1.1261 7.1201 7.1201 8.3953 8.3953 8.3963 8.3963 8.4152 8.4152 k = 0.0323 0.0186 0.0132 ( 6159 PWs) bands (ev): -27.2895 -27.2895 -27.2797 -27.2797 -10.9999 -10.9999 -10.9482 -10.9482 -10.7375 -10.7375 -10.7373 -10.7373 -10.7261 -10.7261 -10.6819 -10.6819 -10.6701 -10.6701 -4.8710 -4.8710 -4.8657 -4.8657 -4.8647 -4.8647 -4.1756 -4.1756 -2.8365 -2.8365 -2.8365 -2.8365 -0.3552 -0.3552 -0.3496 -0.3496 -0.3496 -0.3496 1.1184 1.1184 1.1255 1.1255 1.1267 1.1267 7.1234 7.1234 8.3446 8.3446 8.3453 8.3453 8.4163 8.4163 k = 0.0484 0.0279 0.0198 ( 6141 PWs) bands (ev): -27.2895 -27.2895 -27.2798 -27.2798 -10.9998 -10.9998 -10.9497 -10.9497 -10.7388 -10.7388 -10.7372 -10.7372 -10.7334 -10.7334 -10.6822 -10.6822 -10.6600 -10.6600 -4.8769 -4.8769 -4.8649 -4.8649 -4.8638 -4.8638 -4.1667 -4.1667 -2.8384 -2.8384 -2.8384 -2.8384 -0.3591 -0.3591 -0.3465 -0.3465 -0.3465 -0.3465 1.1182 1.1182 1.1255 1.1255 1.1279 1.1279 7.1288 7.1288 8.2736 8.2736 8.2739 8.2739 8.4181 8.4181 k = 0.0645 0.0372 0.0263 ( 6132 PWs) bands (ev): -27.2894 -27.2894 -27.2798 -27.2798 -10.9997 -10.9997 -10.9518 -10.9518 -10.7454 -10.7454 -10.7370 -10.7370 -10.7356 -10.7356 -10.6825 -10.6825 -10.6491 -10.6491 -4.8849 -4.8849 -4.8638 -4.8638 -4.8626 -4.8626 -4.1547 -4.1547 -2.8411 -2.8411 -2.8411 -2.8411 -0.3645 -0.3645 -0.3423 -0.3423 -0.3423 -0.3423 1.1173 1.1173 1.1261 1.1261 1.1294 1.1294 7.1362 7.1362 8.1911 8.1911 8.1911 8.1911 8.4206 8.4206 k = 0.0806 0.0466 0.0329 ( 6123 PWs) bands (ev): -27.2894 -27.2894 -27.2798 -27.2798 -10.9997 -10.9997 -10.9545 -10.9545 -10.7540 -10.7540 -10.7368 -10.7368 -10.7355 -10.7355 -10.6829 -10.6829 -10.6378 -10.6378 -4.8947 -4.8947 -4.8623 -4.8623 -4.8611 -4.8611 -4.1398 -4.1398 -2.8446 -2.8446 -2.8445 -2.8445 -0.3713 -0.3713 -0.3369 -0.3369 -0.3369 -0.3369 1.1155 1.1155 1.1275 1.1275 1.1314 1.1314 7.1455 7.1455 8.1019 8.1019 8.1023 8.1023 8.4238 8.4238 k = 0.0968 0.0559 0.0395 ( 6126 PWs) bands (ev): -27.2893 -27.2893 -27.2799 -27.2799 -10.9996 -10.9996 -10.9576 -10.9576 -10.7626 -10.7626 -10.7365 -10.7365 -10.7352 -10.7352 -10.6834 -10.6834 -10.6263 -10.6263 -4.9059 -4.9059 -4.8606 -4.8606 -4.8593 -4.8593 -4.1225 -4.1225 -2.8487 -2.8487 -2.8486 -2.8486 -0.3795 -0.3795 -0.3304 -0.3304 -0.3304 -0.3304 1.1130 1.1130 1.1295 1.1295 1.1337 1.1337 7.1568 7.1568 8.0094 8.0094 8.0102 8.0102 8.4277 8.4277 k = 0.1129 0.0652 0.0461 ( 6126 PWs) bands (ev): -27.2892 -27.2892 -27.2800 -27.2800 -10.9997 -10.9997 -10.9612 -10.9612 -10.7708 -10.7708 -10.7362 -10.7362 -10.7348 -10.7348 -10.6839 -10.6839 -10.6148 -10.6148 -4.9183 -4.9183 -4.8586 -4.8586 -4.8572 -4.8572 -4.1030 -4.1030 -2.8535 -2.8535 -2.8534 -2.8534 -0.3889 -0.3889 -0.3230 -0.3230 -0.3229 -0.3229 1.1100 1.1100 1.1322 1.1322 1.1365 1.1365 7.1697 7.1697 7.9156 7.9156 7.9167 7.9167 8.4322 8.4322 k = 0.1290 0.0745 0.0527 ( 6120 PWs) bands (ev): -27.2891 -27.2891 -27.2800 -27.2800 -10.9998 -10.9998 -10.9651 -10.9651 -10.7786 -10.7786 -10.7358 -10.7358 -10.7343 -10.7343 -10.6846 -10.6846 -10.6034 -10.6034 -4.9314 -4.9314 -4.8562 -4.8562 -4.8548 -4.8548 -4.0819 -4.0819 -2.8588 -2.8588 -2.8586 -2.8586 -0.3996 -0.3996 -0.3146 -0.3146 -0.3145 -0.3145 1.1065 1.1065 1.1352 1.1352 1.1396 1.1396 7.1841 7.1841 7.8217 7.8217 7.8230 7.8230 8.4373 8.4373 k = 0.1452 0.0838 0.0593 ( 6120 PWs) bands (ev): -27.2890 -27.2890 -27.2801 -27.2801 -11.0002 -11.0002 -10.9693 -10.9693 -10.7858 -10.7858 -10.7354 -10.7354 -10.7337 -10.7337 -10.6853 -10.6853 -10.5921 -10.5921 -4.9452 -4.9452 -4.8537 -4.8537 -4.8522 -4.8522 -4.0595 -4.0595 -2.8646 -2.8646 -2.8644 -2.8644 -0.4113 -0.4113 -0.3054 -0.3054 -0.3053 -0.3053 1.1026 1.1026 1.1387 1.1387 1.1431 1.1431 7.1998 7.1998 7.7285 7.7285 7.7302 7.7302 8.4429 8.4429 k = 0.1613 0.0931 0.0658 ( 6129 PWs) bands (ev): -27.2889 -27.2889 -27.2803 -27.2803 -11.0009 -11.0009 -10.9734 -10.9734 -10.7926 -10.7926 -10.7350 -10.7350 -10.7330 -10.7330 -10.6861 -10.6861 -10.5809 -10.5809 -4.9592 -4.9592 -4.8510 -4.8510 -4.8494 -4.8494 -4.0360 -4.0360 -2.8709 -2.8709 -2.8707 -2.8707 -0.4239 -0.4239 -0.2955 -0.2955 -0.2953 -0.2953 1.0984 1.0984 1.1425 1.1425 1.1468 1.1468 7.2166 7.2166 7.6368 7.6368 7.6388 7.6388 8.4490 8.4490 k = 0.1774 0.1024 0.0724 ( 6123 PWs) bands (ev): -27.2887 -27.2887 -27.2804 -27.2804 -11.0021 -11.0021 -10.9774 -10.9774 -10.7989 -10.7989 -10.7345 -10.7345 -10.7323 -10.7323 -10.6870 -10.6870 -10.5700 -10.5700 -4.9733 -4.9733 -4.8480 -4.8480 -4.8464 -4.8464 -4.0118 -4.0118 -2.8775 -2.8775 -2.8773 -2.8773 -0.4373 -0.4373 -0.2850 -0.2850 -0.2847 -0.2847 1.0940 1.0940 1.1466 1.1466 1.1508 1.1508 7.2341 7.2341 7.5472 7.5472 7.5494 7.5494 8.4556 8.4556 k = 0.1935 0.1117 0.0790 ( 6117 PWs) bands (ev): -27.2886 -27.2886 -27.2805 -27.2805 -11.0041 -11.0041 -10.9808 -10.9808 -10.8047 -10.8047 -10.7340 -10.7340 -10.7316 -10.7316 -10.6880 -10.6880 -10.5594 -10.5594 -4.9873 -4.9873 -4.8449 -4.8449 -4.8432 -4.8432 -3.9872 -3.9872 -2.8845 -2.8845 -2.8842 -2.8842 -0.4514 -0.4514 -0.2739 -0.2739 -0.2736 -0.2736 1.0895 1.0895 1.1509 1.1509 1.1551 1.1551 7.2521 7.2521 7.4599 7.4599 7.4623 7.4623 8.4625 8.4625 k = 0.2097 0.1211 0.0856 ( 6135 PWs) bands (ev): -27.2885 -27.2885 -27.2807 -27.2807 -11.0072 -11.0072 -10.9833 -10.9833 -10.8101 -10.8101 -10.7334 -10.7334 -10.7309 -10.7309 -10.6890 -10.6890 -10.5492 -10.5492 -5.0010 -5.0010 -4.8417 -4.8417 -4.8399 -4.8399 -3.9625 -3.9625 -2.8917 -2.8917 -2.8914 -2.8914 -0.4660 -0.4660 -0.2625 -0.2625 -0.2622 -0.2622 1.0848 1.0848 1.1555 1.1555 1.1596 1.1596 7.2700 7.2700 7.3754 7.3754 7.3781 7.3781 8.4670 8.4670 k = 0.2258 0.1304 0.0922 ( 6129 PWs) bands (ev): -27.2883 -27.2883 -27.2808 -27.2808 -11.0111 -11.0111 -10.9850 -10.9850 -10.8150 -10.8150 -10.7327 -10.7327 -10.7301 -10.7301 -10.6901 -10.6901 -10.5393 -10.5393 -5.0143 -5.0143 -4.8384 -4.8384 -4.8365 -4.8365 -3.9378 -3.9378 -2.8990 -2.8990 -2.8987 -2.8987 -0.4809 -0.4809 -0.2508 -0.2508 -0.2504 -0.2504 1.0802 1.0802 1.1602 1.1602 1.1642 1.1642 7.2876 7.2876 7.2940 7.2940 7.2969 7.2969 8.4334 8.4334 k = 0.2419 0.1397 0.0988 ( 6120 PWs) bands (ev): -27.2881 -27.2881 -27.2810 -27.2810 -11.0159 -11.0159 -10.9859 -10.9859 -10.8195 -10.8195 -10.7320 -10.7320 -10.7293 -10.7293 -10.6912 -10.6912 -10.5297 -10.5297 -5.0271 -5.0271 -4.8350 -4.8350 -4.8330 -4.8330 -3.9134 -3.9134 -2.9064 -2.9064 -2.9060 -2.9060 -0.4960 -0.4960 -0.2389 -0.2389 -0.2385 -0.2385 1.0755 1.0755 1.1651 1.1651 1.1689 1.1689 7.2160 7.2160 7.2191 7.2191 7.3044 7.3044 8.4026 8.4026 k = 0.2581 0.1490 0.1054 ( 6123 PWs) bands (ev): -27.2879 -27.2879 -27.2811 -27.2811 -11.0210 -11.0210 -10.9863 -10.9863 -10.8236 -10.8236 -10.7313 -10.7313 -10.7285 -10.7285 -10.6924 -10.6924 -10.5207 -10.5207 -5.0393 -5.0393 -4.8316 -4.8316 -4.8295 -4.8295 -3.8896 -3.8896 -2.9139 -2.9139 -2.9134 -2.9134 -0.5112 -0.5112 -0.2270 -0.2270 -0.2265 -0.2265 1.0709 1.0709 1.1700 1.1700 1.1737 1.1737 7.1415 7.1415 7.1449 7.1449 7.3199 7.3199 8.3753 8.3753 k = 0.2742 0.1583 0.1119 ( 6123 PWs) bands (ev): -27.2878 -27.2878 -27.2813 -27.2813 -11.0265 -11.0265 -10.9864 -10.9864 -10.8274 -10.8274 -10.7305 -10.7305 -10.7278 -10.7278 -10.6936 -10.6936 -10.5121 -10.5121 -5.0509 -5.0509 -4.8281 -4.8281 -4.8260 -4.8260 -3.8664 -3.8664 -2.9212 -2.9212 -2.9207 -2.9207 -0.5264 -0.5264 -0.2152 -0.2152 -0.2147 -0.2147 1.0664 1.0664 1.1749 1.1749 1.1785 1.1785 7.0709 7.0709 7.0745 7.0745 7.3336 7.3336 8.3522 8.3522 k = 0.2903 0.1676 0.1185 ( 6138 PWs) bands (ev): -27.2876 -27.2876 -27.2815 -27.2815 -11.0319 -11.0319 -10.9863 -10.9863 -10.8308 -10.8308 -10.7297 -10.7297 -10.7271 -10.7271 -10.6949 -10.6949 -10.5039 -10.5039 -5.0617 -5.0617 -4.8248 -4.8248 -4.8226 -4.8226 -3.8441 -3.8441 -2.9284 -2.9284 -2.9279 -2.9279 -0.5412 -0.5412 -0.2036 -0.2036 -0.2030 -0.2030 1.0621 1.0621 1.1798 1.1798 1.1833 1.1833 7.0043 7.0043 7.0081 7.0081 7.3453 7.3453 8.3337 8.3337 k = 0.3065 0.1769 0.1251 ( 6141 PWs) bands (ev): -27.2874 -27.2874 -27.2817 -27.2817 -11.0373 -11.0373 -10.9861 -10.9861 -10.8339 -10.8339 -10.7289 -10.7289 -10.7264 -10.7264 -10.6962 -10.6962 -10.4963 -10.4963 -5.0718 -5.0718 -4.8215 -4.8215 -4.8192 -4.8192 -3.8228 -3.8228 -2.9355 -2.9355 -2.9349 -2.9349 -0.5556 -0.5556 -0.1923 -0.1923 -0.1917 -0.1917 1.0580 1.0580 1.1846 1.1846 1.1880 1.1880 6.9419 6.9419 6.9459 6.9459 7.3544 7.3544 8.3203 8.3203 k = 0.3226 0.1862 0.1317 ( 6141 PWs) bands (ev): -27.2871 -27.2871 -27.2819 -27.2819 -11.0424 -11.0424 -10.9857 -10.9857 -10.8368 -10.8368 -10.7280 -10.7280 -10.7257 -10.7257 -10.6975 -10.6975 -10.4892 -10.4892 -5.0812 -5.0812 -4.8183 -4.8183 -4.8159 -4.8159 -3.8027 -3.8027 -2.9422 -2.9422 -2.9416 -2.9416 -0.5695 -0.5695 -0.1815 -0.1815 -0.1809 -0.1809 1.0542 1.0542 1.1893 1.1893 1.1925 1.1925 6.8839 6.8839 6.8880 6.8880 7.3610 7.3610 8.3123 8.3123 k = 0.3387 0.1956 0.1383 ( 6135 PWs) bands (ev): -27.2869 -27.2869 -27.2821 -27.2821 -11.0473 -11.0473 -10.9853 -10.9853 -10.8394 -10.8394 -10.7270 -10.7270 -10.7250 -10.7250 -10.6988 -10.6988 -10.4827 -10.4827 -5.0897 -5.0897 -4.8152 -4.8152 -4.8128 -4.8128 -3.7839 -3.7839 -2.9486 -2.9486 -2.9479 -2.9479 -0.5827 -0.5827 -0.1712 -0.1712 -0.1705 -0.1705 1.0506 1.0506 1.1938 1.1938 1.1969 1.1969 6.8304 6.8304 6.8347 6.8347 7.3649 7.3649 8.3096 8.3096 k = 0.3548 0.2049 0.1449 ( 6141 PWs) bands (ev): -27.2867 -27.2867 -27.2824 -27.2824 -11.0519 -11.0519 -10.9849 -10.9849 -10.8417 -10.8417 -10.7260 -10.7260 -10.7244 -10.7244 -10.7002 -10.7002 -10.4768 -10.4768 -5.0974 -5.0974 -4.8124 -4.8124 -4.8099 -4.8099 -3.7666 -3.7666 -2.9545 -2.9545 -2.9539 -2.9539 -0.5950 -0.5950 -0.1616 -0.1616 -0.1608 -0.1608 1.0473 1.0473 1.1980 1.1980 1.2010 1.2010 6.7816 6.7816 6.7860 6.7860 7.3664 7.3664 8.3122 8.3122 k = 0.3710 0.2142 0.1514 ( 6144 PWs) bands (ev): -27.2865 -27.2865 -27.2826 -27.2826 -11.0562 -11.0562 -10.9845 -10.9845 -10.8437 -10.8437 -10.7250 -10.7250 -10.7238 -10.7238 -10.7015 -10.7015 -10.4714 -10.4714 -5.1043 -5.1043 -4.8097 -4.8097 -4.8071 -4.8071 -3.7507 -3.7507 -2.9600 -2.9600 -2.9594 -2.9594 -0.6065 -0.6065 -0.1527 -0.1527 -0.1519 -0.1519 1.0443 1.0443 1.2020 1.2020 1.2049 1.2049 6.7376 6.7376 6.7421 6.7421 7.3657 7.3657 8.3196 8.3196 k = 0.3871 0.2235 0.1580 ( 6132 PWs) bands (ev): -27.2862 -27.2862 -27.2828 -27.2828 -11.0600 -11.0600 -10.9841 -10.9841 -10.8455 -10.8455 -10.7240 -10.7240 -10.7233 -10.7233 -10.7029 -10.7029 -10.4666 -10.4666 -5.1104 -5.1104 -4.8073 -4.8073 -4.8046 -4.8046 -3.7365 -3.7365 -2.9650 -2.9650 -2.9643 -2.9643 -0.6168 -0.6168 -0.1446 -0.1446 -0.1438 -0.1438 1.0417 1.0417 1.2056 1.2056 1.2084 1.2084 6.6984 6.6984 6.7031 6.7031 7.3634 7.3634 8.3311 8.3311 k = 0.4032 0.2328 0.1646 ( 6132 PWs) bands (ev): -27.2860 -27.2860 -27.2830 -27.2830 -11.0633 -11.0633 -10.9838 -10.9838 -10.8471 -10.8471 -10.7229 -10.7229 -10.7229 -10.7229 -10.7042 -10.7042 -10.4625 -10.4625 -5.1157 -5.1157 -4.8051 -4.8051 -4.8024 -4.8024 -3.7240 -3.7240 -2.9694 -2.9694 -2.9687 -2.9687 -0.6260 -0.6260 -0.1375 -0.1375 -0.1366 -0.1366 1.0393 1.0393 1.2088 1.2088 1.2115 1.2115 6.6643 6.6643 6.6691 6.6691 7.3600 7.3600 8.3459 8.3459 k = 0.4194 0.2421 0.1712 ( 6155 PWs) bands (ev): -27.2858 -27.2858 -27.2833 -27.2833 -11.0662 -11.0662 -10.9835 -10.9835 -10.8484 -10.8484 -10.7225 -10.7225 -10.7219 -10.7219 -10.7055 -10.7055 -10.4590 -10.4590 -5.1201 -5.1201 -4.8033 -4.8033 -4.8005 -4.8005 -3.7134 -3.7134 -2.9732 -2.9732 -2.9725 -2.9725 -0.6339 -0.6339 -0.1313 -0.1313 -0.1305 -0.1305 1.0374 1.0374 1.2116 1.2116 1.2142 1.2142 6.6353 6.6353 6.6401 6.6401 7.3559 7.3559 8.3630 8.3630 k = 0.4355 0.2514 0.1778 ( 6167 PWs) bands (ev): -27.2855 -27.2855 -27.2835 -27.2835 -11.0686 -11.0686 -10.9832 -10.9832 -10.8495 -10.8495 -10.7222 -10.7222 -10.7209 -10.7209 -10.7067 -10.7067 -10.4561 -10.4561 -5.1238 -5.1238 -4.8017 -4.8017 -4.7989 -4.7989 -3.7045 -3.7045 -2.9764 -2.9764 -2.9757 -2.9757 -0.6405 -0.6405 -0.1262 -0.1262 -0.1253 -0.1253 1.0358 1.0358 1.2140 1.2140 1.2165 1.2165 6.6114 6.6114 6.6163 6.6163 7.3518 7.3518 8.3812 8.3812 k = 0.4516 0.2607 0.1844 ( 6167 PWs) bands (ev): -27.2853 -27.2853 -27.2838 -27.2838 -11.0705 -11.0705 -10.9830 -10.9830 -10.8503 -10.8503 -10.7219 -10.7219 -10.7200 -10.7200 -10.7078 -10.7078 -10.4538 -10.4538 -5.1266 -5.1266 -4.8005 -4.8005 -4.7976 -4.7976 -3.6976 -3.6976 -2.9789 -2.9789 -2.9781 -2.9781 -0.6457 -0.6457 -0.1221 -0.1221 -0.1212 -0.1212 1.0345 1.0345 1.2158 1.2158 1.2183 1.2183 6.5928 6.5928 6.5978 6.5978 7.3481 7.3481 8.3991 8.3991 k = 0.4677 0.2701 0.1910 ( 6161 PWs) bands (ev): -27.2850 -27.2850 -27.2840 -27.2840 -11.0719 -11.0719 -10.9828 -10.9828 -10.8509 -10.8509 -10.7217 -10.7217 -10.7192 -10.7192 -10.7086 -10.7086 -10.4522 -10.4522 -5.1286 -5.1286 -4.7996 -4.7996 -4.7967 -4.7967 -3.6926 -3.6926 -2.9807 -2.9807 -2.9799 -2.9799 -0.6495 -0.6495 -0.1192 -0.1192 -0.1183 -0.1183 1.0336 1.0336 1.2171 1.2171 1.2196 1.2196 6.5795 6.5795 6.5845 6.5845 7.3452 7.3452 8.4148 8.4148 k = 0.4839 0.2794 0.1975 ( 6143 PWs) bands (ev): -27.2848 -27.2848 -27.2843 -27.2843 -11.0727 -11.0727 -10.9827 -10.9827 -10.8513 -10.8513 -10.7216 -10.7216 -10.7187 -10.7187 -10.7093 -10.7093 -10.4512 -10.4512 -5.1298 -5.1298 -4.7990 -4.7990 -4.7962 -4.7962 -3.6896 -3.6896 -2.9817 -2.9817 -2.9810 -2.9810 -0.6517 -0.6517 -0.1174 -0.1174 -0.1165 -0.1165 1.0331 1.0331 1.2180 1.2180 1.2204 1.2204 6.5715 6.5715 6.5765 6.5765 7.3433 7.3433 8.4258 8.4258 k = 0.5000 0.2887 0.2041 ( 6164 PWs) bands (ev): -27.2845 -27.2845 -27.2845 -27.2845 -11.0729 -11.0729 -10.9827 -10.9827 -10.8514 -10.8514 -10.7216 -10.7216 -10.7185 -10.7185 -10.7095 -10.7095 -10.4509 -10.4509 -5.1302 -5.1302 -4.7989 -4.7989 -4.7960 -4.7960 -3.6886 -3.6886 -2.9821 -2.9821 -2.9813 -2.9813 -0.6525 -0.6525 -0.1169 -0.1169 -0.1159 -0.1159 1.0329 1.0329 1.2182 1.2182 1.2207 1.2207 6.5688 6.5688 6.5738 6.5738 7.3427 7.3427 8.4298 8.4298 k = 0.5000 0.2887 0.2041 ( 6164 PWs) bands (ev): -27.2845 -27.2845 -27.2845 -27.2845 -11.0729 -11.0729 -10.9827 -10.9827 -10.8514 -10.8514 -10.7216 -10.7216 -10.7185 -10.7185 -10.7095 -10.7095 -10.4509 -10.4509 -5.1302 -5.1302 -4.7989 -4.7989 -4.7960 -4.7960 -3.6886 -3.6886 -2.9821 -2.9821 -2.9813 -2.9813 -0.6525 -0.6525 -0.1169 -0.1169 -0.1159 -0.1159 1.0329 1.0329 1.2182 1.2182 1.2207 1.2207 6.5688 6.5688 6.5738 6.5738 7.3427 7.3427 8.4298 8.4298 k = 0.5057 0.2723 0.2134 ( 6150 PWs) bands (ev): -27.2845 -27.2845 -27.2845 -27.2845 -11.0731 -11.0731 -10.9827 -10.9827 -10.8514 -10.8514 -10.7219 -10.7219 -10.7183 -10.7183 -10.7092 -10.7092 -10.4508 -10.4508 -5.1297 -5.1297 -4.7993 -4.7993 -4.7963 -4.7963 -3.6879 -3.6879 -2.9827 -2.9827 -2.9812 -2.9812 -0.6514 -0.6514 -0.1172 -0.1172 -0.1163 -0.1163 1.0332 1.0332 1.2180 1.2180 1.2206 1.2206 6.5688 6.5688 6.5738 6.5738 7.3440 7.3440 8.4280 8.4280 k = 0.5114 0.2559 0.2227 ( 6147 PWs) bands (ev): -27.2845 -27.2845 -27.2845 -27.2845 -11.0738 -11.0738 -10.9828 -10.9828 -10.8514 -10.8514 -10.7228 -10.7228 -10.7179 -10.7179 -10.7083 -10.7083 -10.4505 -10.4505 -5.1283 -5.1283 -4.8008 -4.8008 -4.7970 -4.7970 -3.6856 -3.6856 -2.9853 -2.9853 -2.9803 -2.9803 -0.6480 -0.6480 -0.1186 -0.1186 -0.1170 -0.1170 1.0342 1.0342 1.2168 1.2168 1.2208 1.2208 6.5688 6.5688 6.5738 6.5738 7.3478 7.3478 8.4226 8.4226 k = 0.5170 0.2395 0.2320 ( 6148 PWs) bands (ev): -27.2845 -27.2845 -27.2845 -27.2845 -11.0748 -11.0748 -10.9829 -10.9829 -10.8515 -10.8515 -10.7241 -10.7241 -10.7171 -10.7171 -10.7070 -10.7070 -10.4500 -10.4500 -5.1260 -5.1260 -4.8040 -4.8040 -4.7975 -4.7975 -3.6820 -3.6820 -2.9897 -2.9897 -2.9786 -2.9786 -0.6424 -0.6424 -0.1211 -0.1211 -0.1179 -0.1179 1.0357 1.0357 1.2143 1.2143 1.2218 1.2218 6.5687 6.5687 6.5739 6.5739 7.3541 7.3541 8.4136 8.4136 k = 0.5227 0.2231 0.2412 ( 6142 PWs) bands (ev): -27.2845 -27.2845 -27.2845 -27.2845 -11.0762 -11.0762 -10.9830 -10.9830 -10.8515 -10.8515 -10.7256 -10.7256 -10.7161 -10.7161 -10.7055 -10.7055 -10.4494 -10.4494 -5.1227 -5.1227 -4.8086 -4.8086 -4.7980 -4.7980 -3.6770 -3.6770 -2.9958 -2.9958 -2.9762 -2.9762 -0.6346 -0.6346 -0.1247 -0.1247 -0.1192 -0.1192 1.0378 1.0378 1.2107 1.2107 1.2234 1.2234 6.5685 6.5685 6.5741 6.5741 7.3629 7.3629 8.3297 8.3297 k = 0.5284 0.2067 0.2505 ( 6148 PWs) bands (ev): -27.2845 -27.2845 -27.2845 -27.2845 -11.0780 -11.0780 -10.9832 -10.9832 -10.8516 -10.8516 -10.7273 -10.7273 -10.7149 -10.7149 -10.7039 -10.7039 -10.4486 -10.4486 -5.1186 -5.1186 -4.8145 -4.8145 -4.7984 -4.7984 -3.6708 -3.6708 -3.0035 -3.0035 -2.9732 -2.9732 -0.6249 -0.6249 -0.1292 -0.1292 -0.1208 -0.1208 1.0403 1.0403 1.2062 1.2062 1.2254 1.2254 6.5683 6.5683 6.5744 6.5744 7.3740 7.3740 8.2368 8.2368 k = 0.5341 0.1903 0.2598 ( 6154 PWs) bands (ev): -27.2845 -27.2845 -27.2845 -27.2845 -11.0800 -11.0800 -10.9835 -10.9835 -10.8517 -10.8517 -10.7290 -10.7290 -10.7134 -10.7134 -10.7023 -10.7023 -10.4476 -10.4476 -5.1136 -5.1136 -4.8215 -4.8215 -4.7989 -4.7989 -3.6636 -3.6636 -3.0125 -3.0125 -2.9695 -2.9695 -0.6133 -0.6133 -0.1345 -0.1345 -0.1228 -0.1228 1.0431 1.0431 1.2010 1.2010 1.2280 1.2280 6.5681 6.5681 6.5747 6.5747 7.3873 7.3873 8.1419 8.1419 k = 0.5398 0.1739 0.2691 ( 6145 PWs) bands (ev): -27.2845 -27.2845 -27.2845 -27.2845 -11.0824 -11.0824 -10.9837 -10.9837 -10.8517 -10.8517 -10.7307 -10.7307 -10.7118 -10.7118 -10.7006 -10.7006 -10.4465 -10.4465 -5.1078 -5.1078 -4.8295 -4.8295 -4.7995 -4.7995 -3.6554 -3.6554 -3.0228 -3.0228 -2.9652 -2.9652 -0.6001 -0.6001 -0.1407 -0.1407 -0.1251 -0.1251 1.0458 1.0458 1.1954 1.1954 1.2309 1.2309 6.5682 6.5682 6.5751 6.5751 7.4026 7.4026 8.0472 8.0472 k = 0.5455 0.1575 0.2784 ( 6144 PWs) bands (ev): -27.2845 -27.2845 -27.2845 -27.2845 -11.0850 -11.0850 -10.9841 -10.9841 -10.8517 -10.8517 -10.7324 -10.7324 -10.7101 -10.7101 -10.6990 -10.6990 -10.4452 -10.4452 -5.1012 -5.1012 -4.8383 -4.8383 -4.8001 -4.8001 -3.6465 -3.6465 -3.0343 -3.0343 -2.9603 -2.9603 -0.5853 -0.5853 -0.1476 -0.1476 -0.1278 -0.1278 1.0484 1.0484 1.1897 1.1897 1.2342 1.2342 6.5686 6.5686 6.5752 6.5752 7.4198 7.4198 7.9541 7.9541 k = 0.5511 0.1411 0.2876 ( 6153 PWs) bands (ev): -27.2846 -27.2846 -27.2844 -27.2844 -11.0877 -11.0877 -10.9845 -10.9845 -10.8516 -10.8516 -10.7341 -10.7341 -10.7082 -10.7082 -10.6975 -10.6975 -10.4439 -10.4439 -5.0938 -5.0938 -4.8479 -4.8479 -4.8009 -4.8009 -3.6371 -3.6371 -3.0466 -3.0466 -2.9549 -2.9549 -0.5692 -0.5692 -0.1551 -0.1551 -0.1308 -0.1308 1.0504 1.0504 1.1843 1.1843 1.2378 1.2378 6.5694 6.5694 6.5751 6.5751 7.4384 7.4384 7.8635 7.8635 k = 0.5568 0.1247 0.2969 ( 6153 PWs) bands (ev): -27.2846 -27.2846 -27.2844 -27.2844 -11.0906 -11.0906 -10.9849 -10.9849 -10.8515 -10.8515 -10.7358 -10.7358 -10.7063 -10.7063 -10.6959 -10.6959 -10.4424 -10.4424 -5.0858 -5.0858 -4.8580 -4.8580 -4.8017 -4.8017 -3.6274 -3.6274 -3.0596 -3.0596 -2.9490 -2.9490 -0.5521 -0.5521 -0.1631 -0.1631 -0.1342 -0.1342 1.0513 1.0513 1.1797 1.1797 1.2418 1.2418 6.5706 6.5706 6.5748 6.5748 7.4581 7.4581 7.7763 7.7763 k = 0.5625 0.1083 0.3062 ( 6141 PWs) bands (ev): -27.2846 -27.2846 -27.2844 -27.2844 -11.0935 -11.0935 -10.9854 -10.9854 -10.8514 -10.8514 -10.7374 -10.7374 -10.7043 -10.7043 -10.6945 -10.6945 -10.4409 -10.4409 -5.0773 -5.0773 -4.8685 -4.8685 -4.8025 -4.8025 -3.6175 -3.6175 -3.0731 -3.0731 -2.9426 -2.9426 -0.5342 -0.5342 -0.1715 -0.1715 -0.1379 -0.1379 1.0507 1.0507 1.1765 1.1765 1.2460 1.2460 6.5708 6.5708 6.5756 6.5756 7.4784 7.4784 7.6933 7.6933 k = 0.5682 0.0919 0.3155 ( 6142 PWs) bands (ev): -27.2846 -27.2846 -27.2844 -27.2844 -11.0965 -11.0965 -10.9860 -10.9860 -10.8512 -10.8512 -10.7390 -10.7390 -10.7024 -10.7024 -10.6931 -10.6931 -10.4394 -10.4394 -5.0682 -5.0682 -4.8792 -4.8792 -4.8035 -4.8035 -3.6078 -3.6078 -3.0870 -3.0870 -2.9358 -2.9358 -0.5157 -0.5157 -0.1801 -0.1801 -0.1419 -0.1419 1.0482 1.0482 1.1750 1.1750 1.2505 1.2505 6.5687 6.5687 6.5787 6.5787 7.4983 7.4983 7.6151 7.6151 k = 0.5739 0.0754 0.3247 ( 6131 PWs) bands (ev): -27.2846 -27.2846 -27.2843 -27.2843 -11.0995 -11.0995 -10.9865 -10.9865 -10.8509 -10.8509 -10.7406 -10.7406 -10.7005 -10.7005 -10.6917 -10.6917 -10.4378 -10.4378 -5.0587 -5.0587 -4.8901 -4.8901 -4.8045 -4.8045 -3.5984 -3.5984 -3.1008 -3.1008 -2.9286 -2.9286 -0.4969 -0.4969 -0.1888 -0.1888 -0.1463 -0.1463 1.0437 1.0437 1.1754 1.1754 1.2551 1.2551 6.5649 6.5649 6.5834 6.5834 7.5170 7.5170 7.5423 7.5423 k = 0.5795 0.0590 0.3340 ( 6126 PWs) bands (ev): -27.2847 -27.2847 -27.2843 -27.2843 -11.1024 -11.1024 -10.9871 -10.9871 -10.8505 -10.8505 -10.7420 -10.7420 -10.6987 -10.6987 -10.6905 -10.6905 -10.4362 -10.4362 -5.0490 -5.0490 -4.9009 -4.9009 -4.8056 -4.8056 -3.5894 -3.5894 -3.1146 -3.1146 -2.9212 -2.9212 -0.4780 -0.4780 -0.1974 -0.1974 -0.1510 -0.1510 1.0372 1.0372 1.1778 1.1778 1.2598 1.2598 6.5594 6.5594 6.5895 6.5895 7.4753 7.4753 7.5330 7.5330 k = 0.5852 0.0426 0.3433 ( 6128 PWs) bands (ev): -27.2847 -27.2847 -27.2842 -27.2842 -11.1052 -11.1052 -10.9878 -10.9878 -10.8501 -10.8501 -10.7435 -10.7435 -10.6970 -10.6970 -10.6892 -10.6892 -10.4347 -10.4347 -5.0391 -5.0391 -4.9114 -4.9114 -4.8068 -4.8068 -3.5812 -3.5812 -3.1280 -3.1280 -2.9134 -2.9134 -0.4595 -0.4595 -0.2057 -0.2057 -0.1560 -0.1560 1.0289 1.0289 1.1820 1.1820 1.2646 1.2646 6.5520 6.5520 6.5971 6.5971 7.4148 7.4148 7.5445 7.5445 k = 0.5909 0.0262 0.3526 ( 6130 PWs) bands (ev): -27.2847 -27.2847 -27.2842 -27.2842 -11.1078 -11.1078 -10.9884 -10.9884 -10.8496 -10.8496 -10.7449 -10.7449 -10.6954 -10.6954 -10.6881 -10.6881 -10.4333 -10.4333 -5.0294 -5.0294 -4.9214 -4.9214 -4.8080 -4.8080 -3.5739 -3.5739 -3.1408 -3.1408 -2.9054 -2.9054 -0.4416 -0.4416 -0.2135 -0.2135 -0.1613 -0.1613 1.0193 1.0193 1.1875 1.1875 1.2693 1.2693 6.5427 6.5427 6.6063 6.6063 7.3610 7.3610 7.5498 7.5498 k = 0.5966 0.0098 0.3619 ( 6132 PWs) bands (ev): -27.2848 -27.2848 -27.2841 -27.2841 -11.1103 -11.1103 -10.9891 -10.9891 -10.8491 -10.8491 -10.7462 -10.7462 -10.6941 -10.6941 -10.6869 -10.6869 -10.4320 -10.4320 -5.0203 -5.0203 -4.9304 -4.9304 -4.8093 -4.8093 -3.5676 -3.5676 -3.1530 -3.1530 -2.8973 -2.8973 -0.4247 -0.4247 -0.2206 -0.2206 -0.1669 -0.1669 1.0087 1.0087 1.1941 1.1941 1.2741 1.2741 6.5313 6.5313 6.6171 6.6171 7.3143 7.3143 7.5472 7.5472 k = 0.6023-0.0066 0.3711 ( 6134 PWs) bands (ev): -27.2849 -27.2849 -27.2841 -27.2841 -11.1125 -11.1125 -10.9898 -10.9898 -10.8484 -10.8484 -10.7474 -10.7474 -10.6929 -10.6929 -10.6858 -10.6858 -10.4308 -10.4308 -5.0123 -5.0123 -4.9379 -4.9379 -4.8107 -4.8107 -3.5625 -3.5625 -3.1643 -3.1643 -2.8891 -2.8891 -0.4092 -0.4092 -0.2265 -0.2265 -0.1728 -0.1728 0.9975 0.9975 1.2014 1.2014 1.2786 1.2786 6.5179 6.5179 6.6296 6.6296 7.2748 7.2748 7.5362 7.5362 k = 0.6080-0.0230 0.3804 ( 6130 PWs) bands (ev): -27.2849 -27.2849 -27.2840 -27.2840 -11.1145 -11.1145 -10.9904 -10.9904 -10.8477 -10.8477 -10.7486 -10.7486 -10.6919 -10.6919 -10.6847 -10.6847 -10.4297 -10.4297 -5.0063 -5.0063 -4.9429 -4.9429 -4.8121 -4.8121 -3.5585 -3.5585 -3.1746 -3.1746 -2.8808 -2.8808 -0.3954 -0.3954 -0.2309 -0.2309 -0.1789 -0.1789 0.9861 0.9861 1.2092 1.2092 1.2830 1.2830 6.5029 6.5029 6.6439 6.6439 7.2423 7.2423 7.5179 7.5179 k = 0.6136-0.0394 0.3897 ( 6135 PWs) bands (ev): -27.2850 -27.2850 -27.2839 -27.2839 -11.1161 -11.1161 -10.9911 -10.9911 -10.8470 -10.8470 -10.7497 -10.7497 -10.6912 -10.6912 -10.6836 -10.6836 -10.4289 -10.4289 -5.0037 -5.0037 -4.9444 -4.9444 -4.8136 -4.8136 -3.5559 -3.5559 -3.1839 -3.1839 -2.8726 -2.8726 -0.3839 -0.3839 -0.2336 -0.2336 -0.1853 -0.1853 0.9746 0.9746 1.2171 1.2171 1.2872 1.2872 6.4865 6.4865 6.6599 6.6599 7.2165 7.2165 7.4940 7.4940 k = 0.6193-0.0558 0.3990 ( 6137 PWs) bands (ev): -27.2851 -27.2851 -27.2839 -27.2839 -11.1174 -11.1174 -10.9917 -10.9917 -10.8462 -10.8462 -10.7508 -10.7508 -10.6906 -10.6906 -10.6825 -10.6825 -10.4282 -10.4282 -5.0047 -5.0047 -4.9418 -4.9418 -4.8151 -4.8151 -3.5546 -3.5546 -3.1920 -3.1920 -2.8644 -2.8644 -0.3749 -0.3749 -0.2343 -0.2343 -0.1919 -0.1919 0.9634 0.9634 1.2251 1.2251 1.2910 1.2910 6.4695 6.4695 6.6778 6.6778 7.1971 7.1971 7.4668 7.4668 k = 0.6250-0.0722 0.4082 ( 6118 PWs) bands (ev): -27.2851 -27.2851 -27.2838 -27.2838 -11.1184 -11.1184 -10.9923 -10.9923 -10.8453 -10.8453 -10.7518 -10.7518 -10.6903 -10.6903 -10.6815 -10.6815 -10.4278 -10.4278 -5.0085 -5.0085 -4.9361 -4.9361 -4.8167 -4.8167 -3.5546 -3.5546 -3.1990 -3.1990 -2.8563 -2.8563 -0.3684 -0.3684 -0.2328 -0.2328 -0.1986 -0.1986 0.9525 0.9525 1.2329 1.2329 1.2944 1.2944 6.4526 6.4526 6.6976 6.6976 7.1832 7.1832 7.4380 7.4380 k = 0.6250-0.0722 0.4082 ( 6118 PWs) bands (ev): -27.2851 -27.2851 -27.2838 -27.2838 -11.1184 -11.1184 -10.9923 -10.9923 -10.8453 -10.8453 -10.7518 -10.7518 -10.6903 -10.6903 -10.6815 -10.6815 -10.4278 -10.4278 -5.0085 -5.0085 -4.9361 -4.9361 -4.8167 -4.8167 -3.5546 -3.5546 -3.1990 -3.1990 -2.8563 -2.8563 -0.3684 -0.3684 -0.2328 -0.2328 -0.1986 -0.1986 0.9525 0.9525 1.2329 1.2329 1.2944 1.2944 6.4526 6.4526 6.6976 6.6976 7.1832 7.1832 7.4380 7.4380 k = 0.6154-0.0666 0.4240 ( 6139 PWs) bands (ev): -27.2851 -27.2851 -27.2838 -27.2838 -11.1184 -11.1184 -10.9923 -10.9923 -10.8453 -10.8453 -10.7518 -10.7518 -10.6903 -10.6903 -10.6815 -10.6815 -10.4278 -10.4278 -5.0082 -5.0082 -4.9360 -4.9360 -4.8173 -4.8173 -3.5542 -3.5542 -3.1991 -3.1991 -2.8567 -2.8567 -0.3677 -0.3677 -0.2330 -0.2330 -0.1991 -0.1991 0.9533 0.9533 1.2307 1.2307 1.2957 1.2957 6.4535 6.4535 6.6976 6.6976 7.1804 7.1804 7.4399 7.4399 k = 0.6058-0.0611 0.4397 ( 6127 PWs) bands (ev): -27.2851 -27.2851 -27.2838 -27.2838 -11.1186 -11.1186 -10.9923 -10.9923 -10.8455 -10.8455 -10.7517 -10.7517 -10.6902 -10.6902 -10.6816 -10.6816 -10.4277 -10.4277 -5.0071 -5.0071 -4.9358 -4.9358 -4.8189 -4.8189 -3.5530 -3.5530 -3.1991 -3.1991 -2.8576 -2.8576 -0.3654 -0.3654 -0.2334 -0.2334 -0.2006 -0.2006 0.9558 0.9558 1.2247 1.2247 1.2992 1.2992 6.4563 6.4563 6.6977 6.6977 7.1721 7.1721 7.4456 7.4456 k = 0.5962-0.0555 0.4554 ( 6126 PWs) bands (ev): -27.2851 -27.2851 -27.2838 -27.2838 -11.1188 -11.1188 -10.9922 -10.9922 -10.8457 -10.8457 -10.7515 -10.7515 -10.6900 -10.6900 -10.6817 -10.6817 -10.4275 -10.4275 -5.0053 -5.0053 -4.9355 -4.9355 -4.8215 -4.8215 -3.5511 -3.5511 -3.1992 -3.1992 -2.8592 -2.8592 -0.3617 -0.3617 -0.2341 -0.2341 -0.2030 -0.2030 0.9600 0.9600 1.2159 1.2159 1.3040 1.3040 6.4609 6.4609 6.6976 6.6976 7.1587 7.1587 7.4551 7.4551 k = 0.5865-0.0500 0.4711 ( 6132 PWs) bands (ev): -27.2851 -27.2851 -27.2839 -27.2839 -11.1190 -11.1190 -10.9921 -10.9921 -10.8460 -10.8460 -10.7512 -10.7512 -10.6898 -10.6898 -10.6819 -10.6819 -10.4273 -10.4273 -5.0029 -5.0029 -4.9351 -4.9351 -4.8250 -4.8250 -3.5485 -3.5485 -3.1994 -3.1994 -2.8613 -2.8613 -0.3566 -0.3566 -0.2351 -0.2351 -0.2063 -0.2063 0.9657 0.9657 1.2052 1.2052 1.3091 1.3091 6.4673 6.4673 6.6973 6.6973 7.1412 7.1412 7.4684 7.4684 k = 0.5769-0.0444 0.4868 ( 6134 PWs) bands (ev): -27.2850 -27.2850 -27.2839 -27.2839 -11.1194 -11.1194 -10.9919 -10.9919 -10.8464 -10.8464 -10.7510 -10.7510 -10.6896 -10.6896 -10.6822 -10.6822 -10.4271 -10.4271 -4.9998 -4.9998 -4.9348 -4.9348 -4.8292 -4.8292 -3.5454 -3.5454 -3.1996 -3.1996 -2.8638 -2.8638 -0.3502 -0.3502 -0.2364 -0.2364 -0.2105 -0.2105 0.9730 0.9730 1.1931 1.1931 1.3141 1.3141 6.4756 6.4756 6.6962 6.6962 7.1205 7.1205 7.4854 7.4854 k = 0.5673-0.0389 0.5025 ( 6123 PWs) bands (ev): -27.2850 -27.2850 -27.2839 -27.2839 -11.1197 -11.1197 -10.9918 -10.9918 -10.8468 -10.8468 -10.7507 -10.7507 -10.6893 -10.6893 -10.6825 -10.6825 -10.4267 -10.4267 -4.9960 -4.9960 -4.9347 -4.9347 -4.8339 -4.8339 -3.5419 -3.5419 -3.1998 -3.1998 -2.8667 -2.8667 -0.3426 -0.3426 -0.2379 -0.2379 -0.2155 -0.2155 0.9817 0.9817 1.1799 1.1799 1.3187 1.3187 6.4856 6.4856 6.6941 6.6941 7.0980 7.0980 7.5060 7.5060 k = 0.5577-0.0333 0.5182 ( 6121 PWs) bands (ev): -27.2849 -27.2849 -27.2840 -27.2840 -11.1201 -11.1201 -10.9916 -10.9916 -10.8472 -10.8472 -10.7503 -10.7503 -10.6890 -10.6890 -10.6828 -10.6828 -10.4264 -10.4264 -4.9917 -4.9917 -4.9350 -4.9350 -4.8388 -4.8388 -3.5382 -3.5382 -3.2000 -3.2000 -2.8696 -2.8696 -0.3340 -0.3340 -0.2396 -0.2396 -0.2212 -0.2212 0.9918 0.9918 1.1658 1.1658 1.3228 1.3228 6.4975 6.4975 6.6903 6.6903 7.0750 7.0750 7.5302 7.5302 k = 0.5481-0.0278 0.5339 ( 6121 PWs) bands (ev): -27.2849 -27.2849 -27.2840 -27.2840 -11.1205 -11.1205 -10.9915 -10.9915 -10.8476 -10.8476 -10.7500 -10.7500 -10.6886 -10.6886 -10.6832 -10.6832 -10.4261 -10.4261 -4.9868 -4.9868 -4.9359 -4.9359 -4.8437 -4.8437 -3.5346 -3.5346 -3.2002 -3.2002 -2.8726 -2.8726 -0.3246 -0.3246 -0.2416 -0.2416 -0.2275 -0.2275 1.0031 1.0031 1.1512 1.1512 1.3262 1.3262 6.5111 6.5111 6.6842 6.6842 7.0530 7.0530 7.5578 7.5578 k = 0.5385-0.0222 0.5496 ( 6128 PWs) bands (ev): -27.2848 -27.2848 -27.2841 -27.2841 -11.1209 -11.1209 -10.9913 -10.9913 -10.8480 -10.8480 -10.7498 -10.7498 -10.6881 -10.6881 -10.6837 -10.6837 -10.4258 -10.4258 -4.9815 -4.9815 -4.9376 -4.9376 -4.8482 -4.8482 -3.5313 -3.5313 -3.2004 -3.2004 -2.8754 -2.8754 -0.3145 -0.3145 -0.2439 -0.2439 -0.2343 -0.2343 1.0155 1.0155 1.1361 1.1361 1.3291 1.3291 6.5265 6.5265 6.6751 6.6751 7.0334 7.0334 7.5888 7.5888 k = 0.5288-0.0167 0.5653 ( 6124 PWs) bands (ev): -27.2847 -27.2847 -27.2842 -27.2842 -11.1212 -11.1212 -10.9912 -10.9912 -10.8484 -10.8484 -10.7496 -10.7496 -10.6877 -10.6877 -10.6841 -10.6841 -10.4255 -10.4255 -4.9756 -4.9756 -4.9403 -4.9403 -4.8519 -4.8519 -3.5284 -3.5284 -3.2005 -3.2005 -2.8778 -2.8778 -0.3041 -0.3041 -0.2463 -0.2463 -0.2413 -0.2413 1.0290 1.0290 1.1206 1.1206 1.3313 1.3313 6.5436 6.5436 6.6626 6.6626 7.0175 7.0175 7.6231 7.6231 k = 0.5192-0.0111 0.5810 ( 6126 PWs) bands (ev): -27.2846 -27.2846 -27.2843 -27.2843 -11.1215 -11.1215 -10.9911 -10.9911 -10.8486 -10.8486 -10.7494 -10.7494 -10.6872 -10.6872 -10.6846 -10.6846 -10.4253 -10.4253 -4.9694 -4.9694 -4.9443 -4.9443 -4.8547 -4.8547 -3.5261 -3.5261 -3.2006 -3.2006 -2.8797 -2.8797 -0.2940 -0.2940 -0.2491 -0.2491 -0.2479 -0.2479 1.0432 1.0432 1.1050 1.1050 1.3328 1.3328 6.5624 6.5624 6.6465 6.6465 7.0060 7.0060 7.6605 7.6605 k = 0.5096-0.0056 0.5967 ( 6122 PWs) bands (ev): -27.2845 -27.2845 -27.2844 -27.2844 -11.1216 -11.1216 -10.9910 -10.9910 -10.8488 -10.8488 -10.7493 -10.7493 -10.6867 -10.6867 -10.6851 -10.6851 -10.4251 -10.4251 -4.9629 -4.9629 -4.9496 -4.9496 -4.8562 -4.8562 -3.5246 -3.5246 -3.2007 -3.2007 -2.8809 -2.8809 -0.2853 -0.2853 -0.2538 -0.2538 -0.2514 -0.2514 1.0581 1.0581 1.0893 1.0893 1.3337 1.3337 6.5830 6.5830 6.6271 6.6271 6.9992 6.9992 7.7008 7.7008 k = 0.5000-0.0000 0.6124 ( 6080 PWs) bands (ev): -27.2844 -27.2844 -27.2844 -27.2844 -11.1217 -11.1217 -10.9910 -10.9910 -10.8488 -10.8488 -10.7492 -10.7492 -10.6864 -10.6864 -10.6853 -10.6853 -10.4251 -10.4251 -4.9562 -4.9562 -4.9558 -4.9558 -4.8567 -4.8567 -3.5241 -3.5241 -3.2006 -3.2006 -2.8812 -2.8812 -0.2815 -0.2815 -0.2549 -0.2549 -0.2538 -0.2538 1.0731 1.0731 1.0741 1.0741 1.3340 1.3340 6.6051 6.6051 6.6052 6.6052 6.9971 6.9971 7.7438 7.7441 k = 0.5000-0.0000 0.6124 ( 6080 PWs) bands (ev): -27.2844 -27.2844 -27.2844 -27.2844 -11.1217 -11.1217 -10.9910 -10.9910 -10.8488 -10.8488 -10.7492 -10.7492 -10.6864 -10.6864 -10.6853 -10.6853 -10.4251 -10.4251 -4.9562 -4.9562 -4.9558 -4.9558 -4.8567 -4.8567 -3.5241 -3.5241 -3.2006 -3.2006 -2.8812 -2.8812 -0.2815 -0.2815 -0.2549 -0.2549 -0.2538 -0.2538 1.0731 1.0731 1.0741 1.0741 1.3340 1.3340 6.6051 6.6051 6.6052 6.6052 6.9971 6.9971 7.7438 7.7438 k = 0.5000 0.0111 0.5967 ( 6124 PWs) bands (ev): -27.2844 -27.2844 -27.2844 -27.2844 -11.1215 -11.1215 -10.9910 -10.9910 -10.8489 -10.8489 -10.7492 -10.7492 -10.6866 -10.6866 -10.6853 -10.6853 -10.4252 -10.4252 -4.9573 -4.9573 -4.9555 -4.9555 -4.8559 -4.8559 -3.5246 -3.5246 -3.1999 -3.1999 -2.8817 -2.8817 -0.2879 -0.2879 -0.2539 -0.2539 -0.2488 -0.2488 1.0732 1.0732 1.0744 1.0744 1.3334 1.3334 6.6044 6.6044 6.6050 6.6050 7.0008 7.0008 7.7420 7.7420 k = 0.5000 0.0222 0.5810 ( 6124 PWs) bands (ev): -27.2844 -27.2844 -27.2844 -27.2844 -11.1211 -11.1211 -10.9909 -10.9909 -10.8489 -10.8489 -10.7490 -10.7490 -10.6870 -10.6870 -10.6853 -10.6853 -10.4255 -10.4255 -4.9609 -4.9609 -4.9540 -4.9540 -4.8536 -4.8536 -3.5261 -3.5261 -3.1977 -3.1977 -2.8829 -2.8829 -0.3007 -0.3007 -0.2524 -0.2524 -0.2384 -0.2384 1.0733 1.0733 1.0758 1.0758 1.3317 1.3317 6.6026 6.6026 6.6046 6.6046 7.0121 7.0121 7.7362 7.7362 k = 0.5000 0.0333 0.5653 ( 6124 PWs) bands (ev): -27.2844 -27.2844 -27.2844 -27.2844 -11.1203 -11.1203 -10.9907 -10.9907 -10.8490 -10.8490 -10.7487 -10.7487 -10.6877 -10.6877 -10.6853 -10.6853 -10.4260 -10.4260 -4.9665 -4.9665 -4.9515 -4.9515 -4.8501 -4.8501 -3.5287 -3.5287 -3.1940 -3.1940 -2.8849 -2.8849 -0.3157 -0.3157 -0.2499 -0.2499 -0.2273 -0.2273 1.0733 1.0733 1.0783 1.0783 1.3289 1.3289 6.5997 6.5997 6.6038 6.6038 7.0305 7.0305 7.7268 7.7268 k = 0.5000 0.0444 0.5496 ( 6126 PWs) bands (ev): -27.2845 -27.2845 -27.2845 -27.2845 -11.1192 -11.1192 -10.9904 -10.9904 -10.8492 -10.8492 -10.7483 -10.7483 -10.6884 -10.6884 -10.6855 -10.6855 -10.4266 -10.4266 -4.9737 -4.9737 -4.9480 -4.9480 -4.8459 -4.8459 -3.5321 -3.5321 -3.1889 -3.1889 -2.8876 -2.8876 -0.3319 -0.3319 -0.2464 -0.2464 -0.2166 -0.2166 1.0731 1.0731 1.0818 1.0818 1.3251 1.3251 6.5961 6.5961 6.6027 6.6027 7.0559 7.0559 7.7142 7.7142 k = 0.5000 0.0555 0.5339 ( 6130 PWs) bands (ev): -27.2845 -27.2845 -27.2845 -27.2845 -11.1178 -11.1178 -10.9901 -10.9901 -10.8494 -10.8494 -10.7478 -10.7478 -10.6894 -10.6894 -10.6858 -10.6858 -10.4274 -10.4274 -4.9820 -4.9820 -4.9436 -4.9436 -4.8412 -4.8412 -3.5366 -3.5366 -3.1825 -3.1825 -2.8910 -2.8910 -0.3489 -0.3489 -0.2421 -0.2421 -0.2064 -0.2064 1.0728 1.0728 1.0863 1.0863 1.3204 1.3204 6.5921 6.5921 6.6014 6.6014 7.0879 7.0879 7.6988 7.6988 k = 0.5000 0.0666 0.5182 ( 6132 PWs) bands (ev): -27.2845 -27.2845 -27.2845 -27.2845 -11.1161 -11.1161 -10.9897 -10.9897 -10.8496 -10.8496 -10.7471 -10.7471 -10.6904 -10.6904 -10.6862 -10.6862 -10.4284 -10.4284 -4.9911 -4.9911 -4.9384 -4.9384 -4.8364 -4.8364 -3.5419 -3.5419 -3.1747 -3.1747 -2.8951 -2.8951 -0.3667 -0.3667 -0.2369 -0.2369 -0.1968 -0.1968 1.0723 1.0723 1.0917 1.0917 1.3148 1.3148 6.5879 6.5879 6.5998 6.5998 7.1261 7.1261 7.6810 7.6810 k = 0.5000 0.0777 0.5025 ( 6128 PWs) bands (ev): -27.2845 -27.2845 -27.2845 -27.2845 -11.1142 -11.1142 -10.9893 -10.9893 -10.8498 -10.8498 -10.7464 -10.7464 -10.6916 -10.6916 -10.6867 -10.6867 -10.4295 -10.4295 -5.0008 -5.0008 -4.9322 -4.9322 -4.8317 -4.8317 -3.5481 -3.5481 -3.1658 -3.1658 -2.8996 -2.8996 -0.3850 -0.3850 -0.2309 -0.2309 -0.1879 -0.1879 1.0718 1.0718 1.0978 1.0978 1.3085 1.3085 6.5838 6.5838 6.5981 6.5981 7.1703 7.1703 7.6611 7.6611 k = 0.5000 0.0888 0.4868 ( 6138 PWs) bands (ev): -27.2845 -27.2845 -27.2845 -27.2845 -11.1120 -11.1120 -10.9889 -10.9889 -10.8501 -10.8501 -10.7455 -10.7455 -10.6930 -10.6930 -10.6874 -10.6874 -10.4308 -10.4308 -5.0109 -5.0109 -4.9253 -4.9253 -4.8272 -4.8272 -3.5552 -3.5552 -3.1559 -3.1559 -2.9047 -2.9047 -0.4039 -0.4039 -0.2243 -0.2243 -0.1797 -0.1797 1.0710 1.0710 1.1047 1.1047 1.3017 1.3017 6.5799 6.5799 6.5962 6.5962 7.2201 7.2201 7.6397 7.6397 k = 0.5000 0.0999 0.4711 ( 6142 PWs) bands (ev): -27.2845 -27.2845 -27.2845 -27.2845 -11.1097 -11.1097 -10.9884 -10.9884 -10.8503 -10.8503 -10.7445 -10.7445 -10.6944 -10.6944 -10.6881 -10.6881 -10.4322 -10.4322 -5.0211 -5.0211 -4.9178 -4.9178 -4.8229 -4.8229 -3.5629 -3.5629 -3.1450 -3.1450 -2.9101 -2.9101 -0.4231 -0.4231 -0.2172 -0.2172 -0.1720 -0.1720 1.0700 1.0700 1.1121 1.1121 1.2945 1.2945 6.5765 6.5765 6.5942 6.5942 7.2752 7.2752 7.6171 7.6171 k = 0.5000 0.1110 0.4554 ( 6138 PWs) bands (ev): -27.2845 -27.2845 -27.2845 -27.2845 -11.1071 -11.1071 -10.9879 -10.9879 -10.8506 -10.8506 -10.7435 -10.7435 -10.6960 -10.6960 -10.6890 -10.6890 -10.4336 -10.4336 -5.0314 -5.0314 -4.9096 -4.9096 -4.8190 -4.8190 -3.5713 -3.5713 -3.1333 -3.1333 -2.9159 -2.9159 -0.4425 -0.4425 -0.2095 -0.2095 -0.1650 -0.1650 1.0688 1.0688 1.1201 1.1201 1.2870 1.2870 6.5735 6.5735 6.5921 6.5921 7.3355 7.3355 7.5937 7.5937 k = 0.5000 0.1221 0.4397 ( 6138 PWs) bands (ev): -27.2845 -27.2845 -27.2845 -27.2845 -11.1044 -11.1044 -10.9873 -10.9873 -10.8508 -10.8508 -10.7423 -10.7423 -10.6976 -10.6976 -10.6900 -10.6900 -10.4351 -10.4351 -5.0416 -5.0416 -4.9008 -4.9008 -4.8155 -4.8155 -3.5803 -3.5803 -3.1209 -3.1209 -2.9218 -2.9218 -0.4621 -0.4621 -0.2016 -0.2016 -0.1586 -0.1586 1.0673 1.0673 1.1285 1.1285 1.2794 1.2794 6.5710 6.5710 6.5900 6.5900 7.4007 7.4007 7.5699 7.5699 k = 0.5000 0.1332 0.4240 ( 6136 PWs) bands (ev): -27.2845 -27.2845 -27.2845 -27.2845 -11.1016 -11.1016 -10.9868 -10.9868 -10.8510 -10.8510 -10.7411 -10.7411 -10.6994 -10.6994 -10.6911 -10.6911 -10.4366 -10.4366 -5.0516 -5.0516 -4.8917 -4.8917 -4.8124 -4.8124 -3.5897 -3.5897 -3.1081 -3.1081 -2.9279 -2.9279 -0.4816 -0.4816 -0.1934 -0.1934 -0.1527 -0.1527 1.0655 1.0655 1.1371 1.1371 1.2720 1.2720 6.5691 6.5691 6.5880 6.5880 7.4704 7.4704 7.5460 7.5460 k = 0.5000 0.1443 0.4082 ( 6146 PWs) bands (ev): -27.2845 -27.2845 -27.2845 -27.2845 -11.0987 -11.0987 -10.9863 -10.9863 -10.8512 -10.8512 -10.7397 -10.7397 -10.7012 -10.7012 -10.6922 -10.6922 -10.4382 -10.4382 -5.0613 -5.0613 -4.8824 -4.8824 -4.8096 -4.8096 -3.5994 -3.5994 -3.0950 -3.0950 -2.9340 -2.9340 -0.5009 -0.5009 -0.1851 -0.1851 -0.1474 -0.1474 1.0634 1.0634 1.1459 1.1459 1.2647 1.2647 6.5677 6.5677 6.5859 6.5859 7.5222 7.5222 7.5445 7.5445 k = 0.5000 0.1554 0.3925 ( 6146 PWs) bands (ev): -27.2845 -27.2845 -27.2845 -27.2845 -11.0958 -11.0958 -10.9857 -10.9857 -10.8514 -10.8514 -10.7383 -10.7383 -10.7031 -10.7031 -10.6935 -10.6935 -10.4398 -10.4398 -5.0705 -5.0705 -4.8728 -4.8728 -4.8073 -4.8073 -3.6093 -3.6093 -3.0818 -3.0818 -2.9400 -2.9400 -0.5198 -0.5198 -0.1768 -0.1768 -0.1425 -0.1425 1.0609 1.0609 1.1547 1.1547 1.2579 1.2579 6.5667 6.5667 6.5840 6.5840 7.4990 7.4990 7.6226 7.6226 k = 0.5000 0.1665 0.3768 ( 6152 PWs) bands (ev): -27.2845 -27.2845 -27.2845 -27.2845 -11.0928 -11.0928 -10.9853 -10.9853 -10.8515 -10.8515 -10.7369 -10.7369 -10.7049 -10.7049 -10.6949 -10.6949 -10.4413 -10.4413 -5.0794 -5.0794 -4.8633 -4.8633 -4.8052 -4.8052 -3.6193 -3.6193 -3.0687 -3.0687 -2.9459 -2.9459 -0.5382 -0.5382 -0.1686 -0.1686 -0.1381 -0.1381 1.0582 1.0582 1.1634 1.1634 1.2515 1.2515 6.5662 6.5662 6.5821 6.5821 7.4767 7.4767 7.7045 7.7045 k = 0.5000 0.1776 0.3611 ( 6142 PWs) bands (ev): -27.2845 -27.2845 -27.2845 -27.2845 -11.0899 -11.0899 -10.9848 -10.9848 -10.8516 -10.8516 -10.7353 -10.7353 -10.7068 -10.7068 -10.6963 -10.6963 -10.4428 -10.4428 -5.0877 -5.0877 -4.8538 -4.8538 -4.8035 -4.8035 -3.6292 -3.6292 -3.0558 -3.0558 -2.9515 -2.9515 -0.5558 -0.5558 -0.1607 -0.1607 -0.1342 -0.1342 1.0553 1.0553 1.1719 1.1719 1.2456 1.2456 6.5660 6.5660 6.5804 6.5804 7.4554 7.4554 7.7897 7.7897 k = 0.5000 0.1887 0.3454 ( 6142 PWs) bands (ev): -27.2845 -27.2845 -27.2845 -27.2845 -11.0871 -11.0871 -10.9844 -10.9844 -10.8517 -10.8517 -10.7337 -10.7337 -10.7087 -10.7087 -10.6978 -10.6978 -10.4441 -10.4441 -5.0954 -5.0954 -4.8446 -4.8446 -4.8020 -4.8020 -3.6388 -3.6388 -3.0435 -3.0435 -2.9567 -2.9567 -0.5725 -0.5725 -0.1531 -0.1531 -0.1307 -0.1307 1.0522 1.0522 1.1800 1.1800 1.2403 1.2403 6.5662 6.5662 6.5788 6.5788 7.4354 7.4354 7.8779 7.8779 k = 0.5000 0.1999 0.3297 ( 6138 PWs) bands (ev): -27.2845 -27.2845 -27.2845 -27.2845 -11.0845 -11.0845 -10.9840 -10.9840 -10.8517 -10.8517 -10.7321 -10.7321 -10.7104 -10.7104 -10.6993 -10.6993 -10.4455 -10.4455 -5.1024 -5.1024 -4.8358 -4.8358 -4.8009 -4.8009 -3.6481 -3.6481 -3.0318 -3.0318 -2.9617 -2.9617 -0.5880 -0.5880 -0.1460 -0.1460 -0.1276 -0.1276 1.0490 1.0490 1.1875 1.1875 1.2357 1.2357 6.5665 6.5665 6.5775 6.5775 7.4170 7.4170 7.9686 7.9686 k = 0.5000 0.2110 0.3140 ( 6150 PWs) bands (ev): -27.2845 -27.2845 -27.2845 -27.2845 -11.0820 -11.0820 -10.9837 -10.9837 -10.8517 -10.8517 -10.7304 -10.7304 -10.7121 -10.7121 -10.7009 -10.7009 -10.4467 -10.4467 -5.1087 -5.1087 -4.8277 -4.8277 -4.7999 -4.7999 -3.6567 -3.6567 -3.0209 -3.0209 -2.9661 -2.9661 -0.6023 -0.6023 -0.1395 -0.1395 -0.1249 -0.1249 1.0459 1.0459 1.1945 1.1945 1.2317 1.2317 6.5670 6.5670 6.5763 6.5763 7.4002 7.4002 8.0610 8.0610 k = 0.5000 0.2221 0.2983 ( 6154 PWs) bands (ev): -27.2845 -27.2845 -27.2845 -27.2845 -11.0797 -11.0797 -10.9834 -10.9834 -10.8517 -10.8517 -10.7287 -10.7287 -10.7137 -10.7137 -10.7025 -10.7025 -10.4478 -10.4478 -5.1143 -5.1143 -4.8202 -4.8202 -4.7991 -4.7991 -3.6646 -3.6646 -3.0111 -3.0111 -2.9702 -2.9702 -0.6150 -0.6150 -0.1337 -0.1337 -0.1226 -0.1226 1.0428 1.0428 1.2008 1.2008 1.2283 1.2283 6.5676 6.5676 6.5753 6.5753 7.3854 7.3854 8.1544 8.1544 k = 0.5000 0.2332 0.2826 ( 6148 PWs) bands (ev): -27.2845 -27.2845 -27.2845 -27.2845 -11.0777 -11.0777 -10.9832 -10.9832 -10.8516 -10.8516 -10.7271 -10.7271 -10.7150 -10.7150 -10.7041 -10.7041 -10.4487 -10.4487 -5.1191 -5.1191 -4.8136 -4.8136 -4.7985 -4.7985 -3.6716 -3.6716 -3.0025 -3.0025 -2.9736 -2.9736 -0.6261 -0.6261 -0.1286 -0.1286 -0.1207 -0.1207 1.0401 1.0401 1.2063 1.2063 1.2255 1.2255 6.5681 6.5681 6.5746 6.5746 7.3726 7.3726 8.2473 8.2473 k = 0.5000 0.2443 0.2669 ( 6142 PWs) bands (ev): -27.2845 -27.2845 -27.2845 -27.2845 -11.0761 -11.0761 -10.9830 -10.9830 -10.8515 -10.8515 -10.7255 -10.7255 -10.7162 -10.7162 -10.7056 -10.7056 -10.4495 -10.4495 -5.1231 -5.1231 -4.8081 -4.8081 -4.7980 -4.7980 -3.6775 -3.6775 -2.9952 -2.9952 -2.9765 -2.9765 -0.6354 -0.6354 -0.1243 -0.1243 -0.1191 -0.1191 1.0376 1.0376 1.2109 1.2109 1.2234 1.2234 6.5684 6.5684 6.5741 6.5741 7.3620 7.3620 8.3379 8.3379 k = 0.5000 0.2554 0.2512 ( 6146 PWs) bands (ev): -27.2845 -27.2845 -27.2845 -27.2845 -11.0747 -11.0747 -10.9829 -10.9829 -10.8515 -10.8515 -10.7240 -10.7240 -10.7172 -10.7172 -10.7071 -10.7071 -10.4501 -10.4501 -5.1262 -5.1262 -4.8037 -4.8037 -4.7975 -4.7975 -3.6823 -3.6823 -2.9894 -2.9894 -2.9787 -2.9787 -0.6428 -0.6428 -0.1209 -0.1209 -0.1179 -0.1179 1.0356 1.0356 1.2145 1.2145 1.2218 1.2218 6.5687 6.5687 6.5739 6.5739 7.3536 7.3536 8.4144 8.4144 k = 0.5000 0.2665 0.2355 ( 6148 PWs) bands (ev): -27.2845 -27.2845 -27.2845 -27.2845 -11.0737 -11.0737 -10.9828 -10.9828 -10.8514 -10.8514 -10.7228 -10.7228 -10.7179 -10.7179 -10.7083 -10.7083 -10.4505 -10.4505 -5.1284 -5.1284 -4.8007 -4.8007 -4.7970 -4.7970 -3.6858 -3.6858 -2.9852 -2.9852 -2.9804 -2.9804 -0.6482 -0.6482 -0.1185 -0.1185 -0.1169 -0.1169 1.0341 1.0341 1.2169 1.2169 1.2208 1.2208 6.5688 6.5688 6.5738 6.5738 7.3475 7.3475 8.4229 8.4229 k = 0.5000 0.2776 0.2198 ( 6150 PWs) bands (ev): -27.2845 -27.2845 -27.2845 -27.2845 -11.0731 -11.0731 -10.9827 -10.9827 -10.8514 -10.8514 -10.7219 -10.7219 -10.7183 -10.7183 -10.7092 -10.7092 -10.4508 -10.4508 -5.1298 -5.1298 -4.7992 -4.7992 -4.7963 -4.7963 -3.6879 -3.6879 -2.9827 -2.9827 -2.9813 -2.9813 -0.6514 -0.6514 -0.1172 -0.1172 -0.1163 -0.1163 1.0332 1.0332 1.2180 1.2180 1.2206 1.2206 6.5688 6.5688 6.5738 6.5738 7.3439 7.3439 8.4280 8.4280 k = 0.5000 0.2887 0.2041 ( 6164 PWs) bands (ev): -27.2845 -27.2845 -27.2845 -27.2845 -11.0729 -11.0729 -10.9827 -10.9827 -10.8514 -10.8514 -10.7216 -10.7216 -10.7185 -10.7185 -10.7095 -10.7095 -10.4509 -10.4509 -5.1302 -5.1302 -4.7989 -4.7989 -4.7960 -4.7960 -3.6886 -3.6886 -2.9821 -2.9821 -2.9813 -2.9813 -0.6525 -0.6525 -0.1169 -0.1169 -0.1159 -0.1159 1.0329 1.0329 1.2182 1.2182 1.2207 1.2207 6.5688 6.5688 6.5738 6.5738 7.3427 7.3427 8.4298 8.4298 k = 0.5000 0.2887 0.2041 ( 6164 PWs) bands (ev): -27.2845 -27.2845 -27.2845 -27.2845 -11.0729 -11.0729 -10.9827 -10.9827 -10.8514 -10.8514 -10.7216 -10.7216 -10.7185 -10.7185 -10.7095 -10.7095 -10.4509 -10.4509 -5.1302 -5.1302 -4.7989 -4.7989 -4.7960 -4.7960 -3.6886 -3.6886 -2.9821 -2.9821 -2.9813 -2.9813 -0.6525 -0.6525 -0.1169 -0.1169 -0.1159 -0.1159 1.0329 1.0329 1.2182 1.2182 1.2207 1.2207 6.5688 6.5688 6.5738 6.5738 7.3427 7.3427 8.4298 8.4298 k = 0.4943 0.2854 0.2227 ( 6150 PWs) bands (ev): -27.2845 -27.2845 -27.2845 -27.2845 -11.0731 -11.0731 -10.9827 -10.9827 -10.8514 -10.8514 -10.7219 -10.7219 -10.7183 -10.7183 -10.7092 -10.7092 -10.4508 -10.4508 -5.1297 -5.1297 -4.7993 -4.7993 -4.7963 -4.7963 -3.6879 -3.6879 -2.9827 -2.9827 -2.9812 -2.9812 -0.6514 -0.6514 -0.1172 -0.1172 -0.1163 -0.1163 1.0332 1.0332 1.2180 1.2180 1.2206 1.2206 6.5688 6.5688 6.5738 6.5738 7.3440 7.3440 8.4280 8.4280 k = 0.4886 0.2821 0.2412 ( 6147 PWs) bands (ev): -27.2845 -27.2845 -27.2845 -27.2845 -11.0738 -11.0738 -10.9828 -10.9828 -10.8514 -10.8514 -10.7228 -10.7228 -10.7179 -10.7179 -10.7083 -10.7083 -10.4505 -10.4505 -5.1283 -5.1283 -4.8008 -4.8008 -4.7970 -4.7970 -3.6856 -3.6856 -2.9853 -2.9853 -2.9803 -2.9803 -0.6480 -0.6480 -0.1186 -0.1186 -0.1170 -0.1170 1.0342 1.0342 1.2168 1.2168 1.2208 1.2208 6.5688 6.5688 6.5738 6.5738 7.3478 7.3478 8.4226 8.4226 k = 0.4830 0.2788 0.2598 ( 6148 PWs) bands (ev): -27.2845 -27.2845 -27.2845 -27.2845 -11.0748 -11.0748 -10.9829 -10.9829 -10.8515 -10.8515 -10.7241 -10.7241 -10.7171 -10.7171 -10.7070 -10.7070 -10.4500 -10.4500 -5.1260 -5.1260 -4.8040 -4.8040 -4.7975 -4.7975 -3.6820 -3.6820 -2.9897 -2.9897 -2.9786 -2.9786 -0.6424 -0.6424 -0.1211 -0.1211 -0.1179 -0.1179 1.0357 1.0357 1.2143 1.2143 1.2218 1.2218 6.5687 6.5687 6.5739 6.5739 7.3541 7.3541 8.4136 8.4138 k = 0.4773 0.2756 0.2784 ( 6142 PWs) bands (ev): -27.2845 -27.2845 -27.2845 -27.2845 -11.0762 -11.0762 -10.9830 -10.9830 -10.8515 -10.8515 -10.7256 -10.7256 -10.7161 -10.7161 -10.7055 -10.7055 -10.4494 -10.4494 -5.1227 -5.1227 -4.8086 -4.8086 -4.7979 -4.7979 -3.6770 -3.6770 -2.9958 -2.9958 -2.9762 -2.9762 -0.6346 -0.6346 -0.1247 -0.1247 -0.1192 -0.1192 1.0378 1.0378 1.2107 1.2107 1.2234 1.2234 6.5685 6.5685 6.5741 6.5741 7.3629 7.3629 8.3297 8.3297 k = 0.4716 0.2723 0.2969 ( 6148 PWs) bands (ev): -27.2845 -27.2845 -27.2845 -27.2845 -11.0780 -11.0780 -10.9832 -10.9832 -10.8516 -10.8516 -10.7273 -10.7273 -10.7149 -10.7149 -10.7039 -10.7039 -10.4486 -10.4486 -5.1186 -5.1186 -4.8145 -4.8145 -4.7984 -4.7984 -3.6708 -3.6708 -3.0035 -3.0035 -2.9732 -2.9732 -0.6249 -0.6249 -0.1292 -0.1292 -0.1208 -0.1208 1.0403 1.0403 1.2062 1.2062 1.2254 1.2254 6.5683 6.5683 6.5744 6.5744 7.3740 7.3740 8.2368 8.2368 k = 0.4659 0.2690 0.3155 ( 6154 PWs) bands (ev): -27.2845 -27.2845 -27.2845 -27.2845 -11.0800 -11.0800 -10.9835 -10.9835 -10.8517 -10.8517 -10.7290 -10.7290 -10.7134 -10.7134 -10.7023 -10.7023 -10.4476 -10.4476 -5.1136 -5.1136 -4.8215 -4.8215 -4.7989 -4.7989 -3.6636 -3.6636 -3.0125 -3.0125 -2.9695 -2.9695 -0.6133 -0.6133 -0.1345 -0.1345 -0.1228 -0.1228 1.0431 1.0431 1.2010 1.2010 1.2280 1.2280 6.5681 6.5681 6.5747 6.5747 7.3873 7.3873 8.1419 8.1419 k = 0.4602 0.2657 0.3340 ( 6145 PWs) bands (ev): -27.2845 -27.2845 -27.2845 -27.2845 -11.0824 -11.0824 -10.9837 -10.9837 -10.8517 -10.8517 -10.7307 -10.7307 -10.7118 -10.7118 -10.7006 -10.7006 -10.4465 -10.4465 -5.1078 -5.1078 -4.8295 -4.8295 -4.7995 -4.7995 -3.6554 -3.6554 -3.0228 -3.0228 -2.9652 -2.9652 -0.6001 -0.6001 -0.1407 -0.1407 -0.1251 -0.1251 1.0458 1.0458 1.1954 1.1954 1.2309 1.2309 6.5682 6.5682 6.5751 6.5751 7.4026 7.4026 8.0472 8.0472 k = 0.4545 0.2624 0.3526 ( 6144 PWs) bands (ev): -27.2845 -27.2845 -27.2845 -27.2845 -11.0850 -11.0850 -10.9841 -10.9841 -10.8517 -10.8517 -10.7324 -10.7324 -10.7101 -10.7101 -10.6990 -10.6990 -10.4452 -10.4452 -5.1012 -5.1012 -4.8383 -4.8383 -4.8001 -4.8001 -3.6465 -3.6465 -3.0343 -3.0343 -2.9603 -2.9603 -0.5853 -0.5853 -0.1476 -0.1476 -0.1278 -0.1278 1.0484 1.0484 1.1897 1.1897 1.2342 1.2342 6.5686 6.5686 6.5752 6.5752 7.4198 7.4198 7.9541 7.9541 k = 0.4489 0.2592 0.3711 ( 6153 PWs) bands (ev): -27.2846 -27.2846 -27.2844 -27.2844 -11.0877 -11.0877 -10.9845 -10.9845 -10.8516 -10.8516 -10.7341 -10.7341 -10.7082 -10.7082 -10.6975 -10.6975 -10.4439 -10.4439 -5.0938 -5.0938 -4.8479 -4.8479 -4.8009 -4.8009 -3.6371 -3.6371 -3.0466 -3.0466 -2.9549 -2.9549 -0.5692 -0.5692 -0.1551 -0.1551 -0.1308 -0.1308 1.0504 1.0504 1.1843 1.1843 1.2379 1.2379 6.5694 6.5694 6.5751 6.5751 7.4384 7.4384 7.8635 7.8635 k = 0.4432 0.2559 0.3897 ( 6153 PWs) bands (ev): -27.2846 -27.2846 -27.2844 -27.2844 -11.0906 -11.0906 -10.9849 -10.9849 -10.8515 -10.8515 -10.7358 -10.7358 -10.7063 -10.7063 -10.6959 -10.6959 -10.4424 -10.4424 -5.0858 -5.0858 -4.8580 -4.8580 -4.8017 -4.8017 -3.6274 -3.6274 -3.0596 -3.0596 -2.9490 -2.9490 -0.5521 -0.5521 -0.1631 -0.1631 -0.1342 -0.1342 1.0513 1.0513 1.1797 1.1797 1.2418 1.2418 6.5706 6.5706 6.5748 6.5748 7.4581 7.4581 7.7763 7.7763 k = 0.4375 0.2526 0.4082 ( 6141 PWs) bands (ev): -27.2846 -27.2846 -27.2844 -27.2844 -11.0935 -11.0935 -10.9854 -10.9854 -10.8514 -10.8514 -10.7374 -10.7374 -10.7043 -10.7043 -10.6945 -10.6945 -10.4409 -10.4409 -5.0773 -5.0773 -4.8685 -4.8685 -4.8025 -4.8025 -3.6175 -3.6175 -3.0731 -3.0731 -2.9426 -2.9426 -0.5342 -0.5342 -0.1715 -0.1715 -0.1379 -0.1379 1.0507 1.0507 1.1765 1.1765 1.2460 1.2460 6.5708 6.5708 6.5756 6.5756 7.4784 7.4784 7.6933 7.6933 k = 0.4318 0.2493 0.4268 ( 6142 PWs) bands (ev): -27.2846 -27.2846 -27.2844 -27.2844 -11.0965 -11.0965 -10.9860 -10.9860 -10.8512 -10.8512 -10.7390 -10.7390 -10.7024 -10.7024 -10.6931 -10.6931 -10.4394 -10.4394 -5.0682 -5.0682 -4.8792 -4.8792 -4.8035 -4.8035 -3.6078 -3.6078 -3.0870 -3.0870 -2.9358 -2.9358 -0.5157 -0.5157 -0.1801 -0.1801 -0.1419 -0.1419 1.0482 1.0482 1.1750 1.1750 1.2505 1.2505 6.5687 6.5687 6.5787 6.5787 7.4983 7.4983 7.6151 7.6151 k = 0.4261 0.2460 0.4454 ( 6131 PWs) bands (ev): -27.2846 -27.2846 -27.2843 -27.2843 -11.0995 -11.0995 -10.9865 -10.9865 -10.8509 -10.8509 -10.7406 -10.7406 -10.7005 -10.7005 -10.6917 -10.6917 -10.4378 -10.4378 -5.0587 -5.0587 -4.8901 -4.8901 -4.8045 -4.8045 -3.5984 -3.5984 -3.1008 -3.1008 -2.9286 -2.9286 -0.4969 -0.4969 -0.1888 -0.1888 -0.1463 -0.1463 1.0437 1.0437 1.1754 1.1754 1.2551 1.2551 6.5649 6.5649 6.5834 6.5834 7.5170 7.5170 7.5423 7.5423 k = 0.4205 0.2427 0.4639 ( 6126 PWs) bands (ev): -27.2847 -27.2847 -27.2843 -27.2843 -11.1024 -11.1024 -10.9871 -10.9871 -10.8505 -10.8505 -10.7420 -10.7420 -10.6987 -10.6987 -10.6905 -10.6905 -10.4362 -10.4362 -5.0490 -5.0490 -4.9009 -4.9009 -4.8056 -4.8056 -3.5894 -3.5894 -3.1146 -3.1146 -2.9212 -2.9212 -0.4780 -0.4780 -0.1974 -0.1974 -0.1510 -0.1510 1.0372 1.0372 1.1778 1.1778 1.2598 1.2598 6.5594 6.5594 6.5895 6.5895 7.4753 7.4753 7.5330 7.5330 k = 0.4148 0.2395 0.4825 ( 6128 PWs) bands (ev): -27.2847 -27.2847 -27.2842 -27.2842 -11.1052 -11.1052 -10.9878 -10.9878 -10.8501 -10.8501 -10.7435 -10.7435 -10.6970 -10.6970 -10.6892 -10.6892 -10.4347 -10.4347 -5.0391 -5.0391 -4.9114 -4.9114 -4.8068 -4.8068 -3.5812 -3.5812 -3.1280 -3.1280 -2.9134 -2.9134 -0.4595 -0.4595 -0.2057 -0.2057 -0.1560 -0.1560 1.0289 1.0289 1.1820 1.1820 1.2646 1.2646 6.5520 6.5520 6.5971 6.5971 7.4148 7.4148 7.5445 7.5445 k = 0.4091 0.2362 0.5010 ( 6130 PWs) bands (ev): -27.2847 -27.2847 -27.2842 -27.2842 -11.1078 -11.1078 -10.9884 -10.9884 -10.8496 -10.8496 -10.7449 -10.7449 -10.6954 -10.6954 -10.6881 -10.6881 -10.4333 -10.4333 -5.0294 -5.0294 -4.9214 -4.9214 -4.8080 -4.8080 -3.5739 -3.5739 -3.1408 -3.1408 -2.9054 -2.9054 -0.4416 -0.4416 -0.2135 -0.2135 -0.1613 -0.1613 1.0193 1.0193 1.1875 1.1875 1.2694 1.2694 6.5427 6.5427 6.6063 6.6063 7.3610 7.3610 7.5498 7.5498 k = 0.4034 0.2329 0.5196 ( 6132 PWs) bands (ev): -27.2848 -27.2848 -27.2841 -27.2841 -11.1103 -11.1103 -10.9891 -10.9891 -10.8491 -10.8491 -10.7462 -10.7462 -10.6941 -10.6941 -10.6869 -10.6869 -10.4320 -10.4320 -5.0203 -5.0203 -4.9304 -4.9304 -4.8093 -4.8093 -3.5676 -3.5676 -3.1530 -3.1530 -2.8973 -2.8973 -0.4247 -0.4247 -0.2206 -0.2206 -0.1669 -0.1669 1.0087 1.0087 1.1941 1.1941 1.2741 1.2741 6.5313 6.5313 6.6171 6.6171 7.3143 7.3143 7.5472 7.5472 k = 0.3977 0.2296 0.5381 ( 6134 PWs) bands (ev): -27.2849 -27.2849 -27.2841 -27.2841 -11.1125 -11.1125 -10.9898 -10.9898 -10.8484 -10.8484 -10.7474 -10.7474 -10.6929 -10.6929 -10.6858 -10.6858 -10.4308 -10.4308 -5.0123 -5.0123 -4.9379 -4.9379 -4.8107 -4.8107 -3.5625 -3.5625 -3.1643 -3.1643 -2.8891 -2.8891 -0.4092 -0.4092 -0.2265 -0.2265 -0.1728 -0.1728 0.9975 0.9975 1.2014 1.2014 1.2786 1.2786 6.5179 6.5179 6.6296 6.6296 7.2748 7.2748 7.5362 7.5362 k = 0.3920 0.2263 0.5567 ( 6130 PWs) bands (ev): -27.2849 -27.2849 -27.2840 -27.2840 -11.1145 -11.1145 -10.9904 -10.9904 -10.8477 -10.8477 -10.7486 -10.7486 -10.6919 -10.6919 -10.6847 -10.6847 -10.4297 -10.4297 -5.0063 -5.0063 -4.9429 -4.9429 -4.8121 -4.8121 -3.5585 -3.5585 -3.1746 -3.1746 -2.8808 -2.8808 -0.3954 -0.3954 -0.2309 -0.2309 -0.1789 -0.1789 0.9861 0.9861 1.2092 1.2092 1.2830 1.2830 6.5029 6.5029 6.6439 6.6439 7.2423 7.2423 7.5179 7.5179 k = 0.3864 0.2231 0.5753 ( 6135 PWs) bands (ev): -27.2850 -27.2850 -27.2839 -27.2839 -11.1161 -11.1161 -10.9911 -10.9911 -10.8470 -10.8470 -10.7497 -10.7497 -10.6912 -10.6912 -10.6836 -10.6836 -10.4289 -10.4289 -5.0037 -5.0037 -4.9444 -4.9444 -4.8136 -4.8136 -3.5559 -3.5559 -3.1839 -3.1839 -2.8726 -2.8726 -0.3839 -0.3839 -0.2336 -0.2336 -0.1853 -0.1853 0.9746 0.9746 1.2171 1.2171 1.2872 1.2872 6.4865 6.4865 6.6599 6.6599 7.2165 7.2165 7.4940 7.4940 k = 0.3807 0.2198 0.5938 ( 6137 PWs) bands (ev): -27.2851 -27.2851 -27.2839 -27.2839 -11.1174 -11.1174 -10.9917 -10.9917 -10.8462 -10.8462 -10.7508 -10.7508 -10.6906 -10.6906 -10.6825 -10.6825 -10.4282 -10.4282 -5.0047 -5.0047 -4.9418 -4.9418 -4.8151 -4.8151 -3.5546 -3.5546 -3.1920 -3.1920 -2.8644 -2.8644 -0.3749 -0.3749 -0.2343 -0.2343 -0.1919 -0.1919 0.9634 0.9634 1.2251 1.2251 1.2910 1.2910 6.4695 6.4695 6.6778 6.6778 7.1971 7.1971 7.4668 7.4668 k = 0.3750 0.2165 0.6124 ( 6118 PWs) bands (ev): -27.2851 -27.2851 -27.2838 -27.2838 -11.1184 -11.1184 -10.9923 -10.9923 -10.8453 -10.8453 -10.7518 -10.7518 -10.6903 -10.6903 -10.6815 -10.6815 -10.4278 -10.4278 -5.0085 -5.0085 -4.9361 -4.9361 -4.8167 -4.8167 -3.5546 -3.5546 -3.1990 -3.1990 -2.8563 -2.8563 -0.3684 -0.3684 -0.2328 -0.2328 -0.1986 -0.1986 0.9525 0.9525 1.2329 1.2329 1.2944 1.2944 6.4526 6.4526 6.6976 6.6976 7.1832 7.1832 7.4380 7.4380 k = 0.6250-0.0722 0.4082 ( 6118 PWs) bands (ev): -27.2851 -27.2851 -27.2838 -27.2838 -11.1184 -11.1184 -10.9923 -10.9923 -10.8453 -10.8453 -10.7518 -10.7518 -10.6903 -10.6903 -10.6815 -10.6815 -10.4278 -10.4278 -5.0085 -5.0085 -4.9361 -4.9361 -4.8167 -4.8167 -3.5546 -3.5546 -3.1990 -3.1990 -2.8563 -2.8563 -0.3684 -0.3684 -0.2328 -0.2328 -0.1986 -0.1986 0.9525 0.9525 1.2329 1.2329 1.2944 1.2944 6.4526 6.4526 6.6976 6.6976 7.1832 7.1832 7.4380 7.4380 k = 0.6154-0.0888 0.4082 ( 6136 PWs) bands (ev): -27.2853 -27.2853 -27.2837 -27.2837 -11.1196 -11.1196 -10.9934 -10.9934 -10.8437 -10.8437 -10.7535 -10.7535 -10.6898 -10.6898 -10.6798 -10.6798 -10.4275 -10.4275 -5.0165 -5.0165 -4.9246 -4.9246 -4.8195 -4.8195 -3.5564 -3.5564 -3.2093 -3.2093 -2.8429 -2.8429 -0.3598 -0.3598 -0.2289 -0.2289 -0.2102 -0.2102 0.9348 0.9348 1.2457 1.2457 1.2997 1.2997 6.4255 6.4255 6.7334 6.7334 7.1650 7.1650 7.3905 7.3905 k = 0.6058-0.1055 0.4082 ( 6120 PWs) bands (ev): -27.2854 -27.2854 -27.2835 -27.2835 -11.1207 -11.1207 -10.9945 -10.9945 -10.8420 -10.8420 -10.7552 -10.7552 -10.6895 -10.6895 -10.6782 -10.6782 -10.4273 -10.4273 -5.0241 -5.0241 -4.9133 -4.9133 -4.8221 -4.8221 -3.5593 -3.5593 -3.2184 -3.2184 -2.8295 -2.8295 -0.3514 -0.3514 -0.2252 -0.2252 -0.2218 -0.2218 0.9178 0.9178 1.2580 1.2580 1.3047 1.3047 6.4005 6.4005 6.7705 6.7705 7.1482 7.1482 7.3463 7.3463 k = 0.5962-0.1221 0.4082 ( 6112 PWs) bands (ev): -27.2855 -27.2855 -27.2834 -27.2834 -11.1215 -11.1215 -10.9955 -10.9955 -10.8402 -10.8402 -10.7568 -10.7568 -10.6891 -10.6891 -10.6767 -10.6767 -10.4272 -10.4272 -5.0313 -5.0313 -4.9023 -4.9023 -4.8247 -4.8247 -3.5632 -3.5632 -3.2263 -3.2263 -2.8167 -2.8167 -0.3433 -0.3433 -0.2333 -0.2333 -0.2215 -0.2215 0.9015 0.9015 1.2698 1.2698 1.3094 1.3094 6.3776 6.3776 6.8081 6.8081 7.1328 7.1328 7.3055 7.3055 k = 0.5865-0.1388 0.4082 ( 6120 PWs) bands (ev): -27.2856 -27.2856 -27.2833 -27.2833 -11.1223 -11.1223 -10.9965 -10.9965 -10.8384 -10.8384 -10.7585 -10.7585 -10.6887 -10.6887 -10.6753 -10.6753 -10.4272 -10.4272 -5.0380 -5.0380 -4.8917 -4.8917 -4.8272 -4.8272 -3.5678 -3.5678 -3.2330 -3.2330 -2.8044 -2.8044 -0.3357 -0.3357 -0.2443 -0.2443 -0.2182 -0.2182 0.8863 0.8863 1.2810 1.2810 1.3137 1.3137 6.3569 6.3569 6.8458 6.8458 7.1189 7.1189 7.2682 7.2682 k = 0.5769-0.1554 0.4082 ( 6128 PWs) bands (ev): -27.2857 -27.2857 -27.2832 -27.2832 -11.1229 -11.1229 -10.9975 -10.9975 -10.8366 -10.8366 -10.7602 -10.7602 -10.6884 -10.6884 -10.6741 -10.6741 -10.4272 -10.4272 -5.0442 -5.0442 -4.8818 -4.8818 -4.8296 -4.8296 -3.5729 -3.5729 -3.2387 -3.2387 -2.7929 -2.7929 -0.3287 -0.3287 -0.2548 -0.2548 -0.2152 -0.2152 0.8721 0.8721 1.2912 1.2912 1.3177 1.3177 6.3383 6.3383 6.8828 6.8828 7.1064 7.1064 7.2345 7.2345 k = 0.5673-0.1721 0.4082 ( 6132 PWs) bands (ev): -27.2858 -27.2858 -27.2831 -27.2831 -11.1234 -11.1234 -10.9984 -10.9984 -10.8348 -10.8348 -10.7618 -10.7618 -10.6882 -10.6882 -10.6729 -10.6729 -10.4274 -10.4274 -5.0498 -5.0498 -4.8726 -4.8726 -4.8317 -4.8317 -3.5781 -3.5781 -3.2434 -3.2434 -2.7823 -2.7823 -0.3222 -0.3222 -0.2645 -0.2645 -0.2125 -0.2125 0.8593 0.8593 1.3006 1.3006 1.3213 1.3213 6.3219 6.3219 6.9183 6.9183 7.0954 7.0954 7.2046 7.2046 k = 0.5577-0.1887 0.4082 ( 6128 PWs) bands (ev): -27.2859 -27.2859 -27.2830 -27.2830 -11.1237 -11.1237 -10.9993 -10.9993 -10.8331 -10.8331 -10.7633 -10.7633 -10.6879 -10.6879 -10.6719 -10.6719 -10.4275 -10.4275 -5.0548 -5.0548 -4.8643 -4.8643 -4.8336 -4.8336 -3.5833 -3.5833 -3.2472 -3.2472 -2.7727 -2.7727 -0.3164 -0.3164 -0.2732 -0.2732 -0.2101 -0.2101 0.8479 0.8479 1.3089 1.3089 1.3244 1.3244 6.3077 6.3077 6.9516 6.9516 7.0858 7.0858 7.1785 7.1785 k = 0.5481-0.2054 0.4082 ( 6122 PWs) bands (ev): -27.2859 -27.2859 -27.2830 -27.2830 -11.1240 -11.1240 -11.0000 -11.0000 -10.8316 -10.8316 -10.7647 -10.7647 -10.6877 -10.6877 -10.6710 -10.6710 -10.4277 -10.4277 -5.0591 -5.0591 -4.8571 -4.8571 -4.8352 -4.8352 -3.5882 -3.5882 -3.2503 -3.2503 -2.7644 -2.7644 -0.3114 -0.3114 -0.2810 -0.2810 -0.2080 -0.2080 0.8380 0.8380 1.3161 1.3161 1.3272 1.3272 6.2957 6.2957 6.9819 6.9819 7.0777 7.0777 7.1563 7.1563 k = 0.5385-0.2221 0.4082 ( 6130 PWs) bands (ev): -27.2860 -27.2860 -27.2829 -27.2829 -11.1243 -11.1243 -11.0006 -11.0006 -10.8302 -10.8302 -10.7659 -10.7659 -10.6876 -10.6876 -10.6703 -10.6703 -10.4278 -10.4278 -5.0626 -5.0626 -4.8511 -4.8511 -4.8364 -4.8364 -3.5925 -3.5925 -3.2527 -3.2527 -2.7574 -2.7574 -0.3072 -0.3072 -0.2875 -0.2875 -0.2063 -0.2063 0.8298 0.8298 1.3220 1.3220 1.3295 1.3295 6.2858 6.2858 7.0082 7.0082 7.0712 7.0712 7.1380 7.1380 k = 0.5288-0.2387 0.4082 ( 6134 PWs) bands (ev): -27.2860 -27.2860 -27.2829 -27.2829 -11.1244 -11.1244 -11.0011 -11.0011 -10.8291 -10.8291 -10.7669 -10.7669 -10.6874 -10.6874 -10.6697 -10.6697 -10.4280 -10.4280 -5.0654 -5.0654 -4.8464 -4.8464 -4.8373 -4.8373 -3.5961 -3.5961 -3.2545 -3.2545 -2.7518 -2.7518 -0.3039 -0.3039 -0.2927 -0.2927 -0.2049 -0.2049 0.8234 0.8234 1.3266 1.3266 1.3314 1.3314 6.2781 6.2781 7.0297 7.0297 7.0661 7.0661 7.1238 7.1238 k = 0.5192-0.2554 0.4082 ( 6130 PWs) bands (ev): -27.2861 -27.2861 -27.2828 -27.2828 -11.1245 -11.1245 -11.0014 -11.0014 -10.8282 -10.8282 -10.7676 -10.7676 -10.6873 -10.6873 -10.6693 -10.6693 -10.4281 -10.4281 -5.0674 -5.0674 -4.8433 -4.8433 -4.8376 -4.8376 -3.5988 -3.5988 -3.2557 -3.2557 -2.7478 -2.7478 -0.3015 -0.3015 -0.2964 -0.2964 -0.2040 -0.2040 0.8187 0.8187 1.3297 1.3297 1.3330 1.3330 6.2726 6.2726 7.0455 7.0455 7.0627 7.0627 7.1135 7.1135 k = 0.5096-0.2720 0.4082 ( 6114 PWs) bands (ev): -27.2861 -27.2861 -27.2828 -27.2828 -11.1246 -11.1246 -11.0016 -11.0016 -10.8277 -10.8277 -10.7680 -10.7680 -10.6872 -10.6872 -10.6690 -10.6690 -10.4282 -10.4282 -5.0686 -5.0686 -4.8419 -4.8419 -4.8373 -4.8373 -3.6004 -3.6004 -3.2564 -3.2564 -2.7453 -2.7453 -0.3002 -0.3002 -0.2986 -0.2986 -0.2034 -0.2034 0.8158 0.8158 1.3314 1.3314 1.3341 1.3341 6.2693 6.2693 7.0544 7.0544 7.0616 7.0616 7.1074 7.1074 k = 0.5000-0.2887 0.4082 ( 6130 PWs) bands (ev): -27.2861 -27.2861 -27.2828 -27.2828 -11.1247 -11.1247 -11.0017 -11.0017 -10.8276 -10.8276 -10.7682 -10.7682 -10.6872 -10.6872 -10.6690 -10.6690 -10.4282 -10.4282 -5.0691 -5.0691 -4.8416 -4.8416 -4.8370 -4.8370 -3.6010 -3.6010 -3.2566 -3.2566 -2.7446 -2.7446 -0.3001 -0.3001 -0.2990 -0.2990 -0.2032 -0.2032 0.8149 0.8149 1.3319 1.3319 1.3346 1.3346 6.2682 6.2682 7.0563 7.0563 7.0622 7.0622 7.1053 7.1053 Writing output data file KxBHx3.save init_run : 0.34s CPU 0.45s WALL ( 1 calls) electrons : 149.12s CPU 150.95s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.03s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 149.11s CPU 150.94s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.05s CPU 0.08s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.07s WALL ( 242 calls) cegterg : 129.14s CPU 130.43s WALL ( 304 calls) Called by sum_band: Called by *egterg: h_psi : 91.46s CPU 92.39s WALL ( 5550 calls) s_psi : 3.89s CPU 3.98s WALL ( 5550 calls) g_psi : 0.23s CPU 0.22s WALL ( 5004 calls) cdiaghg : 36.14s CPU 36.55s WALL ( 5246 calls) cegterg:over : 5.06s CPU 5.11s WALL ( 5004 calls) cegterg:upda : 4.76s CPU 4.71s WALL ( 5004 calls) cegterg:last : 2.31s CPU 2.33s WALL ( 788 calls) cdiaghg:chol : 2.09s CPU 2.10s WALL ( 5246 calls) cdiaghg:inve : 1.36s CPU 1.39s WALL ( 5246 calls) cdiaghg:para : 2.10s CPU 2.12s WALL ( 10492 calls) Called by h_psi: h_psi:vloc : 81.65s CPU 82.57s WALL ( 5550 calls) h_psi:vnl : 9.58s CPU 9.61s WALL ( 5550 calls) add_vuspsi : 4.68s CPU 4.71s WALL ( 5550 calls) General routines calbec : 4.88s CPU 4.89s WALL ( 5550 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 76.43s CPU 77.10s WALL ( 547636 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.16s CPU 0.20s WALL ( 484 calls) Parallel routines fft_scatter : 21.84s CPU 22.01s WALL ( 547659 calls) PWSCF : 2m43.25s CPU 2m52.23s WALL This run was terminated on: 13:48:33 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=