Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:38: 2 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: ./SiH4.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 37 31 9 1242 930 150 Max 38 32 11 1248 947 151 Sum 1361 1125 337 44829 33781 5417 bravais-lattice index = 14 lattice parameter (alat) = 7.2074 a.u. unit-cell volume = 801.7920 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 222.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.207415 celldm(2)= 1.479549 celldm(3)= 1.494232 celldm(4)= 0.248352 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.479549 0.000000 ) a(3) = ( 0.000000 0.371095 1.447417 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.675882 -0.173285 ) b(3) = ( 0.000000 0.000000 0.690886 ) 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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) Si 4.00 28.08550 Si( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.7397745 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.7397745 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 305 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032787 k( 2) = ( 0.0000000 0.0000000 0.0119118), wk = 0.0032787 k( 3) = ( 0.0000000 0.0000000 0.0238236), wk = 0.0032787 k( 4) = ( 0.0000000 0.0000000 0.0357355), wk = 0.0032787 k( 5) = ( 0.0000000 0.0000000 0.0476473), wk = 0.0032787 k( 6) = ( 0.0000000 0.0000000 0.0595591), wk = 0.0032787 k( 7) = ( 0.0000000 0.0000000 0.0714709), wk = 0.0032787 k( 8) = ( 0.0000000 0.0000000 0.0833828), wk = 0.0032787 k( 9) = ( 0.0000000 0.0000000 0.0952946), wk = 0.0032787 k( 10) = ( 0.0000000 0.0000000 0.1072064), wk = 0.0032787 k( 11) = ( 0.0000000 0.0000000 0.1191182), wk = 0.0032787 k( 12) = ( 0.0000000 0.0000000 0.1310301), wk = 0.0032787 k( 13) = ( 0.0000000 0.0000000 0.1429419), wk = 0.0032787 k( 14) = ( 0.0000000 0.0000000 0.1548537), wk = 0.0032787 k( 15) = ( 0.0000000 0.0000000 0.1667655), wk = 0.0032787 k( 16) = ( 0.0000000 0.0000000 0.1786773), wk = 0.0032787 k( 17) = ( 0.0000000 0.0000000 0.1905892), wk = 0.0032787 k( 18) = ( 0.0000000 0.0000000 0.2025010), wk = 0.0032787 k( 19) = ( 0.0000000 0.0000000 0.2144128), wk = 0.0032787 k( 20) = ( 0.0000000 0.0000000 0.2263246), wk = 0.0032787 k( 21) = ( 0.0000000 0.0000000 0.2382365), wk = 0.0032787 k( 22) = ( 0.0000000 0.0000000 0.2501483), wk = 0.0032787 k( 23) = ( 0.0000000 0.0000000 0.2620601), wk = 0.0032787 k( 24) = ( 0.0000000 0.0000000 0.2739719), wk = 0.0032787 k( 25) = ( 0.0000000 0.0000000 0.2858837), wk = 0.0032787 k( 26) = ( 0.0000000 0.0000000 0.2977956), wk = 0.0032787 k( 27) = ( 0.0000000 0.0000000 0.3097074), wk = 0.0032787 k( 28) = ( 0.0000000 0.0000000 0.3216192), wk = 0.0032787 k( 29) = ( 0.0000000 0.0000000 0.3335310), wk = 0.0032787 k( 30) = ( 0.0000000 0.0000000 0.3454429), wk = 0.0032787 k( 31) = ( 0.0000000 0.0000000 0.3454429), wk = 0.0032787 k( 32) = ( 0.0000000 0.0118082 0.3454429), wk = 0.0032787 k( 33) = ( 0.0000000 0.0236164 0.3454429), wk = 0.0032787 k( 34) = ( 0.0000000 0.0354246 0.3454429), wk = 0.0032787 k( 35) = ( 0.0000000 0.0472328 0.3454429), wk = 0.0032787 k( 36) = ( 0.0000000 0.0590410 0.3454429), wk = 0.0032787 k( 37) = ( 0.0000000 0.0708492 0.3454429), wk = 0.0032787 k( 38) = ( 0.0000000 0.0826574 0.3454429), wk = 0.0032787 k( 39) = ( 0.0000000 0.0944656 0.3454429), wk = 0.0032787 k( 40) = ( 0.0000000 0.1062738 0.3454429), wk = 0.0032787 k( 41) = ( 0.0000000 0.1180820 0.3454429), wk = 0.0032787 k( 42) = ( 0.0000000 0.1298902 0.3454429), wk = 0.0032787 k( 43) = ( 0.0000000 0.1416984 0.3454429), wk = 0.0032787 k( 44) = ( 0.0000000 0.1535066 0.3454429), wk = 0.0032787 k( 45) = ( 0.0000000 0.1653148 0.3454429), wk = 0.0032787 k( 46) = ( 0.0000000 0.1771229 0.3454429), wk = 0.0032787 k( 47) = ( 0.0000000 0.1889311 0.3454429), wk = 0.0032787 k( 48) = ( 0.0000000 0.2007393 0.3454429), wk = 0.0032787 k( 49) = ( 0.0000000 0.2125475 0.3454429), wk = 0.0032787 k( 50) = ( 0.0000000 0.2243557 0.3454429), wk = 0.0032787 k( 51) = ( 0.0000000 0.2361639 0.3454429), wk = 0.0032787 k( 52) = ( 0.0000000 0.2479721 0.3454429), wk = 0.0032787 k( 53) = ( 0.0000000 0.2597803 0.3454429), wk = 0.0032787 k( 54) = ( 0.0000000 0.2715885 0.3454429), wk = 0.0032787 k( 55) = ( 0.0000000 0.2715885 0.3454429), wk = 0.0032787 k( 56) = ( 0.0000000 0.2789610 0.3358159), wk = 0.0032787 k( 57) = ( 0.0000000 0.2863335 0.3261889), wk = 0.0032787 k( 58) = ( 0.0000000 0.2937059 0.3165620), wk = 0.0032787 k( 59) = ( 0.0000000 0.3010784 0.3069350), wk = 0.0032787 k( 60) = ( 0.0000000 0.3084509 0.2973080), wk = 0.0032787 k( 61) = ( 0.0000000 0.3158234 0.2876811), wk = 0.0032787 k( 62) = ( 0.0000000 0.3231959 0.2780541), wk = 0.0032787 k( 63) = ( 0.0000000 0.3305683 0.2684271), wk = 0.0032787 k( 64) = ( 0.0000000 0.3379408 0.2588001), wk = 0.0032787 k( 65) = ( 0.0000000 0.3379408 0.2588001), wk = 0.0032787 k( 66) = ( 0.0119048 0.3379408 0.2588001), wk = 0.0032787 k( 67) = ( 0.0238095 0.3379408 0.2588001), wk = 0.0032787 k( 68) = ( 0.0357143 0.3379408 0.2588001), wk = 0.0032787 k( 69) = ( 0.0476191 0.3379408 0.2588001), wk = 0.0032787 k( 70) = ( 0.0595238 0.3379408 0.2588001), wk = 0.0032787 k( 71) = ( 0.0714286 0.3379408 0.2588001), wk = 0.0032787 k( 72) = ( 0.0833333 0.3379408 0.2588001), wk = 0.0032787 k( 73) = ( 0.0952381 0.3379408 0.2588001), wk = 0.0032787 k( 74) = ( 0.1071429 0.3379408 0.2588001), wk = 0.0032787 k( 75) = ( 0.1190476 0.3379408 0.2588001), wk = 0.0032787 k( 76) = ( 0.1309524 0.3379408 0.2588001), wk = 0.0032787 k( 77) = ( 0.1428571 0.3379408 0.2588001), wk = 0.0032787 k( 78) = ( 0.1547619 0.3379408 0.2588001), wk = 0.0032787 k( 79) = ( 0.1666667 0.3379408 0.2588001), wk = 0.0032787 k( 80) = ( 0.1785714 0.3379408 0.2588001), wk = 0.0032787 k( 81) = ( 0.1904762 0.3379408 0.2588001), wk = 0.0032787 k( 82) = ( 0.2023810 0.3379408 0.2588001), wk = 0.0032787 k( 83) = ( 0.2142857 0.3379408 0.2588001), wk = 0.0032787 k( 84) = ( 0.2261905 0.3379408 0.2588001), wk = 0.0032787 k( 85) = ( 0.2380952 0.3379408 0.2588001), wk = 0.0032787 k( 86) = ( 0.2500000 0.3379408 0.2588001), wk = 0.0032787 k( 87) = ( 0.2619048 0.3379408 0.2588001), wk = 0.0032787 k( 88) = ( 0.2738095 0.3379408 0.2588001), wk = 0.0032787 k( 89) = ( 0.2857143 0.3379408 0.2588001), wk = 0.0032787 k( 90) = ( 0.2976190 0.3379408 0.2588001), wk = 0.0032787 k( 91) = ( 0.3095238 0.3379408 0.2588001), wk = 0.0032787 k( 92) = ( 0.3214286 0.3379408 0.2588001), wk = 0.0032787 k( 93) = ( 0.3333333 0.3379408 0.2588001), wk = 0.0032787 k( 94) = ( 0.3452381 0.3379408 0.2588001), wk = 0.0032787 k( 95) = ( 0.3571429 0.3379408 0.2588001), wk = 0.0032787 k( 96) = ( 0.3690476 0.3379408 0.2588001), wk = 0.0032787 k( 97) = ( 0.3809524 0.3379408 0.2588001), wk = 0.0032787 k( 98) = ( 0.3928571 0.3379408 0.2588001), wk = 0.0032787 k( 99) = ( 0.4047619 0.3379408 0.2588001), wk = 0.0032787 k( 100) = ( 0.4166667 0.3379408 0.2588001), wk = 0.0032787 k( 101) = ( 0.4285714 0.3379408 0.2588001), wk = 0.0032787 k( 102) = ( 0.4404762 0.3379408 0.2588001), wk = 0.0032787 k( 103) = ( 0.4523810 0.3379408 0.2588001), wk = 0.0032787 k( 104) = ( 0.4642857 0.3379408 0.2588001), wk = 0.0032787 k( 105) = ( 0.4761905 0.3379408 0.2588001), wk = 0.0032787 k( 106) = ( 0.4880952 0.3379408 0.2588001), wk = 0.0032787 k( 107) = ( 0.5000000 0.3379408 0.2588001), wk = 0.0032787 k( 108) = ( 0.5000000 0.3379408 0.2588001), wk = 0.0032787 k( 109) = ( 0.5000000 0.3453133 0.2491732), wk = 0.0032787 k( 110) = ( 0.5000000 0.3526858 0.2395462), wk = 0.0032787 k( 111) = ( 0.5000000 0.3600582 0.2299192), wk = 0.0032787 k( 112) = ( 0.5000000 0.3674307 0.2202923), wk = 0.0032787 k( 113) = ( 0.5000000 0.3748032 0.2106653), wk = 0.0032787 k( 114) = ( 0.5000000 0.3821757 0.2010383), wk = 0.0032787 k( 115) = ( 0.5000000 0.3895482 0.1914114), wk = 0.0032787 k( 116) = ( 0.5000000 0.3969206 0.1817844), wk = 0.0032787 k( 117) = ( 0.5000000 0.4042931 0.1721574), wk = 0.0032787 k( 118) = ( 0.5000000 0.4042931 0.1721574), wk = 0.0032787 k( 119) = ( 0.5000000 0.4014082 0.1609052), wk = 0.0032787 k( 120) = ( 0.5000000 0.3985233 0.1496531), wk = 0.0032787 k( 121) = ( 0.5000000 0.3956385 0.1384009), wk = 0.0032787 k( 122) = ( 0.5000000 0.3927536 0.1271487), wk = 0.0032787 k( 123) = ( 0.5000000 0.3898687 0.1158965), wk = 0.0032787 k( 124) = ( 0.5000000 0.3869838 0.1046443), wk = 0.0032787 k( 125) = ( 0.5000000 0.3840989 0.0933922), wk = 0.0032787 k( 126) = ( 0.5000000 0.3812141 0.0821400), wk = 0.0032787 k( 127) = ( 0.5000000 0.3783292 0.0708878), wk = 0.0032787 k( 128) = ( 0.5000000 0.3754443 0.0596356), wk = 0.0032787 k( 129) = ( 0.5000000 0.3725594 0.0483834), wk = 0.0032787 k( 130) = ( 0.5000000 0.3696745 0.0371313), wk = 0.0032787 k( 131) = ( 0.5000000 0.3667896 0.0258791), wk = 0.0032787 k( 132) = ( 0.5000000 0.3639048 0.0146269), wk = 0.0032787 k( 133) = ( 0.5000000 0.3610199 0.0033747), wk = 0.0032787 k( 134) = ( 0.5000000 0.3581350 -0.0078775), wk = 0.0032787 k( 135) = ( 0.5000000 0.3552501 -0.0191296), wk = 0.0032787 k( 136) = ( 0.5000000 0.3523652 -0.0303818), wk = 0.0032787 k( 137) = ( 0.5000000 0.3494803 -0.0416340), wk = 0.0032787 k( 138) = ( 0.5000000 0.3465955 -0.0528862), wk = 0.0032787 k( 139) = ( 0.5000000 0.3437106 -0.0641384), wk = 0.0032787 k( 140) = ( 0.5000000 0.3408257 -0.0753905), wk = 0.0032787 k( 141) = ( 0.5000000 0.3379408 -0.0866427), wk = 0.0032787 k( 142) = ( 0.5000000 0.3379408 -0.0866427), wk = 0.0032787 k( 143) = ( 0.4880952 0.3379408 -0.0866427), wk = 0.0032787 k( 144) = ( 0.4761905 0.3379408 -0.0866427), wk = 0.0032787 k( 145) = ( 0.4642857 0.3379408 -0.0866427), wk = 0.0032787 k( 146) = ( 0.4523810 0.3379408 -0.0866427), wk = 0.0032787 k( 147) = ( 0.4404762 0.3379408 -0.0866427), wk = 0.0032787 k( 148) = ( 0.4285714 0.3379408 -0.0866427), wk = 0.0032787 k( 149) = ( 0.4166667 0.3379408 -0.0866427), wk = 0.0032787 k( 150) = ( 0.4047619 0.3379408 -0.0866427), wk = 0.0032787 k( 151) = ( 0.3928571 0.3379408 -0.0866427), wk = 0.0032787 k( 152) = ( 0.3809524 0.3379408 -0.0866427), wk = 0.0032787 k( 153) = ( 0.3690476 0.3379408 -0.0866427), wk = 0.0032787 k( 154) = ( 0.3571429 0.3379408 -0.0866427), wk = 0.0032787 k( 155) = ( 0.3452381 0.3379408 -0.0866427), wk = 0.0032787 k( 156) = ( 0.3333333 0.3379408 -0.0866427), wk = 0.0032787 k( 157) = ( 0.3214286 0.3379408 -0.0866427), wk = 0.0032787 k( 158) = ( 0.3095238 0.3379408 -0.0866427), wk = 0.0032787 k( 159) = ( 0.2976190 0.3379408 -0.0866427), wk = 0.0032787 k( 160) = ( 0.2857143 0.3379408 -0.0866427), wk = 0.0032787 k( 161) = ( 0.2738095 0.3379408 -0.0866427), wk = 0.0032787 k( 162) = ( 0.2619048 0.3379408 -0.0866427), wk = 0.0032787 k( 163) = ( 0.2500000 0.3379408 -0.0866427), wk = 0.0032787 k( 164) = ( 0.2380952 0.3379408 -0.0866427), wk = 0.0032787 k( 165) = ( 0.2261905 0.3379408 -0.0866427), wk = 0.0032787 k( 166) = ( 0.2142857 0.3379408 -0.0866427), wk = 0.0032787 k( 167) = ( 0.2023810 0.3379408 -0.0866427), wk = 0.0032787 k( 168) = ( 0.1904762 0.3379408 -0.0866427), wk = 0.0032787 k( 169) = ( 0.1785714 0.3379408 -0.0866427), wk = 0.0032787 k( 170) = ( 0.1666667 0.3379408 -0.0866427), wk = 0.0032787 k( 171) = ( 0.1547619 0.3379408 -0.0866427), wk = 0.0032787 k( 172) = ( 0.1428571 0.3379408 -0.0866427), wk = 0.0032787 k( 173) = ( 0.1309524 0.3379408 -0.0866427), wk = 0.0032787 k( 174) = ( 0.1190476 0.3379408 -0.0866427), wk = 0.0032787 k( 175) = ( 0.1071429 0.3379408 -0.0866427), wk = 0.0032787 k( 176) = ( 0.0952381 0.3379408 -0.0866427), wk = 0.0032787 k( 177) = ( 0.0833333 0.3379408 -0.0866427), wk = 0.0032787 k( 178) = ( 0.0714286 0.3379408 -0.0866427), wk = 0.0032787 k( 179) = ( 0.0595238 0.3379408 -0.0866427), wk = 0.0032787 k( 180) = ( 0.0476191 0.3379408 -0.0866427), wk = 0.0032787 k( 181) = ( 0.0357143 0.3379408 -0.0866427), wk = 0.0032787 k( 182) = ( 0.0238095 0.3379408 -0.0866427), wk = 0.0032787 k( 183) = ( 0.0119048 0.3379408 -0.0866427), wk = 0.0032787 k( 184) = ( 0.0000000 0.3379408 -0.0866427), wk = 0.0032787 k( 185) = ( 0.0000000 0.3379408 -0.0866427), wk = 0.0032787 k( 186) = ( 0.0000000 0.3408257 -0.0753905), wk = 0.0032787 k( 187) = ( 0.0000000 0.3437106 -0.0641384), wk = 0.0032787 k( 188) = ( 0.0000000 0.3465955 -0.0528862), wk = 0.0032787 k( 189) = ( 0.0000000 0.3494803 -0.0416340), wk = 0.0032787 k( 190) = ( 0.0000000 0.3523652 -0.0303818), wk = 0.0032787 k( 191) = ( 0.0000000 0.3552501 -0.0191296), wk = 0.0032787 k( 192) = ( 0.0000000 0.3581350 -0.0078775), wk = 0.0032787 k( 193) = ( 0.0000000 0.3610199 0.0033747), wk = 0.0032787 k( 194) = ( 0.0000000 0.3639048 0.0146269), wk = 0.0032787 k( 195) = ( 0.0000000 0.3667896 0.0258791), wk = 0.0032787 k( 196) = ( 0.0000000 0.3696745 0.0371313), wk = 0.0032787 k( 197) = ( 0.0000000 0.3725594 0.0483834), wk = 0.0032787 k( 198) = ( 0.0000000 0.3754443 0.0596356), wk = 0.0032787 k( 199) = ( 0.0000000 0.3783292 0.0708878), wk = 0.0032787 k( 200) = ( 0.0000000 0.3812141 0.0821400), wk = 0.0032787 k( 201) = ( 0.0000000 0.3840989 0.0933922), wk = 0.0032787 k( 202) = ( 0.0000000 0.3869838 0.1046443), wk = 0.0032787 k( 203) = ( 0.0000000 0.3898687 0.1158965), wk = 0.0032787 k( 204) = ( 0.0000000 0.3927536 0.1271487), wk = 0.0032787 k( 205) = ( 0.0000000 0.3956385 0.1384009), wk = 0.0032787 k( 206) = ( 0.0000000 0.3985233 0.1496531), wk = 0.0032787 k( 207) = ( 0.0000000 0.4014082 0.1609052), wk = 0.0032787 k( 208) = ( 0.0000000 0.4042931 0.1721574), wk = 0.0032787 k( 209) = ( 0.5000000 0.2715885 0.3454429), wk = 0.0032787 k( 210) = ( 0.5000000 0.2597803 0.3454429), wk = 0.0032787 k( 211) = ( 0.5000000 0.2479721 0.3454429), wk = 0.0032787 k( 212) = ( 0.5000000 0.2361639 0.3454429), wk = 0.0032787 k( 213) = ( 0.5000000 0.2243557 0.3454429), wk = 0.0032787 k( 214) = ( 0.5000000 0.2125475 0.3454429), wk = 0.0032787 k( 215) = ( 0.5000000 0.2007393 0.3454429), wk = 0.0032787 k( 216) = ( 0.5000000 0.1889311 0.3454429), wk = 0.0032787 k( 217) = ( 0.5000000 0.1771229 0.3454429), wk = 0.0032787 k( 218) = ( 0.5000000 0.1653148 0.3454429), wk = 0.0032787 k( 219) = ( 0.5000000 0.1535066 0.3454429), wk = 0.0032787 k( 220) = ( 0.5000000 0.1416984 0.3454429), wk = 0.0032787 k( 221) = ( 0.5000000 0.1298902 0.3454429), wk = 0.0032787 k( 222) = ( 0.5000000 0.1180820 0.3454429), wk = 0.0032787 k( 223) = ( 0.5000000 0.1062738 0.3454429), wk = 0.0032787 k( 224) = ( 0.5000000 0.0944656 0.3454429), wk = 0.0032787 k( 225) = ( 0.5000000 0.0826574 0.3454429), wk = 0.0032787 k( 226) = ( 0.5000000 0.0708492 0.3454429), wk = 0.0032787 k( 227) = ( 0.5000000 0.0590410 0.3454429), wk = 0.0032787 k( 228) = ( 0.5000000 0.0472328 0.3454429), wk = 0.0032787 k( 229) = ( 0.5000000 0.0354246 0.3454429), wk = 0.0032787 k( 230) = ( 0.5000000 0.0236164 0.3454429), wk = 0.0032787 k( 231) = ( 0.5000000 0.0118082 0.3454429), wk = 0.0032787 k( 232) = ( 0.5000000 -0.0000000 0.3454429), wk = 0.0032787 k( 233) = ( 0.5000000 -0.0000000 0.3454429), wk = 0.0032787 k( 234) = ( 0.5000000 -0.0000000 0.3335310), wk = 0.0032787 k( 235) = ( 0.5000000 -0.0000000 0.3216192), wk = 0.0032787 k( 236) = ( 0.5000000 -0.0000000 0.3097074), wk = 0.0032787 k( 237) = ( 0.5000000 -0.0000000 0.2977956), wk = 0.0032787 k( 238) = ( 0.5000000 -0.0000000 0.2858837), wk = 0.0032787 k( 239) = ( 0.5000000 -0.0000000 0.2739719), wk = 0.0032787 k( 240) = ( 0.5000000 -0.0000000 0.2620601), wk = 0.0032787 k( 241) = ( 0.5000000 -0.0000000 0.2501483), wk = 0.0032787 k( 242) = ( 0.5000000 -0.0000000 0.2382365), wk = 0.0032787 k( 243) = ( 0.5000000 -0.0000000 0.2263246), wk = 0.0032787 k( 244) = ( 0.5000000 -0.0000000 0.2144128), wk = 0.0032787 k( 245) = ( 0.5000000 -0.0000000 0.2025010), wk = 0.0032787 k( 246) = ( 0.5000000 -0.0000000 0.1905892), wk = 0.0032787 k( 247) = ( 0.5000000 -0.0000000 0.1786773), wk = 0.0032787 k( 248) = ( 0.5000000 -0.0000000 0.1667655), wk = 0.0032787 k( 249) = ( 0.5000000 -0.0000000 0.1548537), wk = 0.0032787 k( 250) = ( 0.5000000 -0.0000000 0.1429419), wk = 0.0032787 k( 251) = ( 0.5000000 -0.0000000 0.1310301), wk = 0.0032787 k( 252) = ( 0.5000000 -0.0000000 0.1191182), wk = 0.0032787 k( 253) = ( 0.5000000 -0.0000000 0.1072064), wk = 0.0032787 k( 254) = ( 0.5000000 -0.0000000 0.0952946), wk = 0.0032787 k( 255) = ( 0.5000000 -0.0000000 0.0833828), wk = 0.0032787 k( 256) = ( 0.5000000 -0.0000000 0.0714709), wk = 0.0032787 k( 257) = ( 0.5000000 -0.0000000 0.0595591), wk = 0.0032787 k( 258) = ( 0.5000000 -0.0000000 0.0476473), wk = 0.0032787 k( 259) = ( 0.5000000 -0.0000000 0.0357355), wk = 0.0032787 k( 260) = ( 0.5000000 -0.0000000 0.0238236), wk = 0.0032787 k( 261) = ( 0.5000000 -0.0000000 0.0119118), wk = 0.0032787 k( 262) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0032787 k( 263) = ( 0.0000000 0.0000000 0.3454429), wk = 0.0032787 k( 264) = ( 0.0119048 -0.0000000 0.3454429), wk = 0.0032787 k( 265) = ( 0.0238095 -0.0000000 0.3454429), wk = 0.0032787 k( 266) = ( 0.0357143 -0.0000000 0.3454429), wk = 0.0032787 k( 267) = ( 0.0476191 -0.0000000 0.3454429), wk = 0.0032787 k( 268) = ( 0.0595238 -0.0000000 0.3454429), wk = 0.0032787 k( 269) = ( 0.0714286 -0.0000000 0.3454429), wk = 0.0032787 k( 270) = ( 0.0833333 -0.0000000 0.3454429), wk = 0.0032787 k( 271) = ( 0.0952381 -0.0000000 0.3454429), wk = 0.0032787 k( 272) = ( 0.1071429 -0.0000000 0.3454429), wk = 0.0032787 k( 273) = ( 0.1190476 -0.0000000 0.3454429), wk = 0.0032787 k( 274) = ( 0.1309524 -0.0000000 0.3454429), wk = 0.0032787 k( 275) = ( 0.1428571 -0.0000000 0.3454429), wk = 0.0032787 k( 276) = ( 0.1547619 -0.0000000 0.3454429), wk = 0.0032787 k( 277) = ( 0.1666667 -0.0000000 0.3454429), wk = 0.0032787 k( 278) = ( 0.1785714 -0.0000000 0.3454429), wk = 0.0032787 k( 279) = ( 0.1904762 -0.0000000 0.3454429), wk = 0.0032787 k( 280) = ( 0.2023810 -0.0000000 0.3454429), wk = 0.0032787 k( 281) = ( 0.2142857 -0.0000000 0.3454429), wk = 0.0032787 k( 282) = ( 0.2261905 -0.0000000 0.3454429), wk = 0.0032787 k( 283) = ( 0.2380952 -0.0000000 0.3454429), wk = 0.0032787 k( 284) = ( 0.2500000 -0.0000000 0.3454429), wk = 0.0032787 k( 285) = ( 0.2619048 -0.0000000 0.3454429), wk = 0.0032787 k( 286) = ( 0.2738095 -0.0000000 0.3454429), wk = 0.0032787 k( 287) = ( 0.2857143 -0.0000000 0.3454429), wk = 0.0032787 k( 288) = ( 0.2976190 -0.0000000 0.3454429), wk = 0.0032787 k( 289) = ( 0.3095238 -0.0000000 0.3454429), wk = 0.0032787 k( 290) = ( 0.3214286 -0.0000000 0.3454429), wk = 0.0032787 k( 291) = ( 0.3333333 -0.0000000 0.3454429), wk = 0.0032787 k( 292) = ( 0.3452381 -0.0000000 0.3454429), wk = 0.0032787 k( 293) = ( 0.3571429 -0.0000000 0.3454429), wk = 0.0032787 k( 294) = ( 0.3690476 -0.0000000 0.3454429), wk = 0.0032787 k( 295) = ( 0.3809524 -0.0000000 0.3454429), wk = 0.0032787 k( 296) = ( 0.3928571 -0.0000000 0.3454429), wk = 0.0032787 k( 297) = ( 0.4047619 -0.0000000 0.3454429), wk = 0.0032787 k( 298) = ( 0.4166667 -0.0000000 0.3454429), wk = 0.0032787 k( 299) = ( 0.4285714 -0.0000000 0.3454429), wk = 0.0032787 k( 300) = ( 0.4404762 -0.0000000 0.3454429), wk = 0.0032787 k( 301) = ( 0.4523810 -0.0000000 0.3454429), wk = 0.0032787 k( 302) = ( 0.4642857 -0.0000000 0.3454429), wk = 0.0032787 k( 303) = ( 0.4761905 -0.0000000 0.3454429), wk = 0.0032787 k( 304) = ( 0.4880952 -0.0000000 0.3454429), wk = 0.0032787 k( 305) = ( 0.5000000 -0.0000000 0.3454429), wk = 0.0032787 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032787 k( 2) = ( 0.0000000 0.0000000 0.0172414), wk = 0.0032787 k( 3) = ( 0.0000000 0.0000000 0.0344828), wk = 0.0032787 k( 4) = ( 0.0000000 0.0000000 0.0517241), wk = 0.0032787 k( 5) = ( 0.0000000 0.0000000 0.0689655), wk = 0.0032787 k( 6) = ( 0.0000000 0.0000000 0.0862069), wk = 0.0032787 k( 7) = ( 0.0000000 0.0000000 0.1034483), wk = 0.0032787 k( 8) = ( 0.0000000 0.0000000 0.1206897), wk = 0.0032787 k( 9) = ( 0.0000000 0.0000000 0.1379310), wk = 0.0032787 k( 10) = ( 0.0000000 0.0000000 0.1551724), wk = 0.0032787 k( 11) = ( 0.0000000 0.0000000 0.1724138), wk = 0.0032787 k( 12) = ( 0.0000000 0.0000000 0.1896552), wk = 0.0032787 k( 13) = ( 0.0000000 0.0000000 0.2068966), wk = 0.0032787 k( 14) = ( 0.0000000 0.0000000 0.2241379), wk = 0.0032787 k( 15) = ( 0.0000000 0.0000000 0.2413793), wk = 0.0032787 k( 16) = ( 0.0000000 0.0000000 0.2586207), wk = 0.0032787 k( 17) = ( 0.0000000 0.0000000 0.2758621), wk = 0.0032787 k( 18) = ( 0.0000000 0.0000000 0.2931035), wk = 0.0032787 k( 19) = ( 0.0000000 0.0000000 0.3103448), wk = 0.0032787 k( 20) = ( 0.0000000 0.0000000 0.3275862), wk = 0.0032787 k( 21) = ( 0.0000000 0.0000000 0.3448276), wk = 0.0032787 k( 22) = ( 0.0000000 0.0000000 0.3620690), wk = 0.0032787 k( 23) = ( 0.0000000 0.0000000 0.3793103), wk = 0.0032787 k( 24) = ( 0.0000000 0.0000000 0.3965517), wk = 0.0032787 k( 25) = ( 0.0000000 0.0000000 0.4137931), wk = 0.0032787 k( 26) = ( 0.0000000 0.0000000 0.4310345), wk = 0.0032787 k( 27) = ( 0.0000000 0.0000000 0.4482759), wk = 0.0032787 k( 28) = ( 0.0000000 0.0000000 0.4655172), wk = 0.0032787 k( 29) = ( 0.0000000 0.0000000 0.4827586), wk = 0.0032787 k( 30) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0032787 k( 31) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0032787 k( 32) = ( 0.0000000 0.0174708 0.5043820), wk = 0.0032787 k( 33) = ( 0.0000000 0.0349416 0.5087639), wk = 0.0032787 k( 34) = ( 0.0000000 0.0524124 0.5131459), wk = 0.0032787 k( 35) = ( 0.0000000 0.0698832 0.5175279), wk = 0.0032787 k( 36) = ( 0.0000000 0.0873540 0.5219098), wk = 0.0032787 k( 37) = ( 0.0000000 0.1048248 0.5262918), wk = 0.0032787 k( 38) = ( 0.0000000 0.1222956 0.5306738), wk = 0.0032787 k( 39) = ( 0.0000000 0.1397664 0.5350557), wk = 0.0032787 k( 40) = ( 0.0000000 0.1572373 0.5394377), wk = 0.0032787 k( 41) = ( 0.0000000 0.1747081 0.5438196), wk = 0.0032787 k( 42) = ( 0.0000000 0.1921789 0.5482016), wk = 0.0032787 k( 43) = ( 0.0000000 0.2096497 0.5525836), wk = 0.0032787 k( 44) = ( 0.0000000 0.2271205 0.5569655), wk = 0.0032787 k( 45) = ( 0.0000000 0.2445913 0.5613475), wk = 0.0032787 k( 46) = ( 0.0000000 0.2620621 0.5657295), wk = 0.0032787 k( 47) = ( 0.0000000 0.2795329 0.5701114), wk = 0.0032787 k( 48) = ( 0.0000000 0.2970037 0.5744934), wk = 0.0032787 k( 49) = ( 0.0000000 0.3144745 0.5788754), wk = 0.0032787 k( 50) = ( 0.0000000 0.3319453 0.5832573), wk = 0.0032787 k( 51) = ( 0.0000000 0.3494161 0.5876393), wk = 0.0032787 k( 52) = ( 0.0000000 0.3668869 0.5920212), wk = 0.0032787 k( 53) = ( 0.0000000 0.3843577 0.5964032), wk = 0.0032787 k( 54) = ( 0.0000000 0.4018285 0.6007852), wk = 0.0032787 k( 55) = ( 0.0000000 0.4018285 0.6007852), wk = 0.0032787 k( 56) = ( 0.0000000 0.4127365 0.5895868), wk = 0.0032787 k( 57) = ( 0.0000000 0.4236444 0.5783885), wk = 0.0032787 k( 58) = ( 0.0000000 0.4345524 0.5671901), wk = 0.0032787 k( 59) = ( 0.0000000 0.4454603 0.5559918), wk = 0.0032787 k( 60) = ( 0.0000000 0.4563682 0.5447934), wk = 0.0032787 k( 61) = ( 0.0000000 0.4672762 0.5335951), wk = 0.0032787 k( 62) = ( 0.0000000 0.4781841 0.5223967), wk = 0.0032787 k( 63) = ( 0.0000000 0.4890921 0.5111984), wk = 0.0032787 k( 64) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0032787 k( 65) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0032787 k( 66) = ( 0.0119048 0.5000000 0.5000000), wk = 0.0032787 k( 67) = ( 0.0238095 0.5000000 0.5000000), wk = 0.0032787 k( 68) = ( 0.0357143 0.5000000 0.5000000), wk = 0.0032787 k( 69) = ( 0.0476191 0.5000000 0.5000000), wk = 0.0032787 k( 70) = ( 0.0595238 0.5000000 0.5000000), wk = 0.0032787 k( 71) = ( 0.0714286 0.5000000 0.5000000), wk = 0.0032787 k( 72) = ( 0.0833333 0.5000000 0.5000000), wk = 0.0032787 k( 73) = ( 0.0952381 0.5000000 0.5000000), wk = 0.0032787 k( 74) = ( 0.1071429 0.5000000 0.5000000), wk = 0.0032787 k( 75) = ( 0.1190476 0.5000000 0.5000000), wk = 0.0032787 k( 76) = ( 0.1309524 0.5000000 0.5000000), wk = 0.0032787 k( 77) = ( 0.1428571 0.5000000 0.5000000), wk = 0.0032787 k( 78) = ( 0.1547619 0.5000000 0.5000000), wk = 0.0032787 k( 79) = ( 0.1666667 0.5000000 0.5000000), wk = 0.0032787 k( 80) = ( 0.1785714 0.5000000 0.5000000), wk = 0.0032787 k( 81) = ( 0.1904762 0.5000000 0.5000000), wk = 0.0032787 k( 82) = ( 0.2023810 0.5000000 0.5000000), wk = 0.0032787 k( 83) = ( 0.2142857 0.5000000 0.5000000), wk = 0.0032787 k( 84) = ( 0.2261905 0.5000000 0.5000000), wk = 0.0032787 k( 85) = ( 0.2380952 0.5000000 0.5000000), wk = 0.0032787 k( 86) = ( 0.2500000 0.5000000 0.5000000), wk = 0.0032787 k( 87) = ( 0.2619048 0.5000000 0.5000000), wk = 0.0032787 k( 88) = ( 0.2738095 0.5000000 0.5000000), wk = 0.0032787 k( 89) = ( 0.2857143 0.5000000 0.5000000), wk = 0.0032787 k( 90) = ( 0.2976190 0.5000000 0.5000000), wk = 0.0032787 k( 91) = ( 0.3095238 0.5000000 0.5000000), wk = 0.0032787 k( 92) = ( 0.3214286 0.5000000 0.5000000), wk = 0.0032787 k( 93) = ( 0.3333333 0.5000000 0.5000000), wk = 0.0032787 k( 94) = ( 0.3452381 0.5000000 0.5000000), wk = 0.0032787 k( 95) = ( 0.3571429 0.5000000 0.5000000), wk = 0.0032787 k( 96) = ( 0.3690476 0.5000000 0.5000000), wk = 0.0032787 k( 97) = ( 0.3809524 0.5000000 0.5000000), wk = 0.0032787 k( 98) = ( 0.3928571 0.5000000 0.5000000), wk = 0.0032787 k( 99) = ( 0.4047619 0.5000000 0.5000000), wk = 0.0032787 k( 100) = ( 0.4166667 0.5000000 0.5000000), wk = 0.0032787 k( 101) = ( 0.4285714 0.5000000 0.5000000), wk = 0.0032787 k( 102) = ( 0.4404762 0.5000000 0.5000000), wk = 0.0032787 k( 103) = ( 0.4523810 0.5000000 0.5000000), wk = 0.0032787 k( 104) = ( 0.4642857 0.5000000 0.5000000), wk = 0.0032787 k( 105) = ( 0.4761905 0.5000000 0.5000000), wk = 0.0032787 k( 106) = ( 0.4880952 0.5000000 0.5000000), wk = 0.0032787 k( 107) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032787 k( 108) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032787 k( 109) = ( 0.5000000 0.5109079 0.4888017), wk = 0.0032787 k( 110) = ( 0.5000000 0.5218159 0.4776033), wk = 0.0032787 k( 111) = ( 0.5000000 0.5327238 0.4664049), wk = 0.0032787 k( 112) = ( 0.5000000 0.5436318 0.4552066), wk = 0.0032787 k( 113) = ( 0.5000000 0.5545397 0.4440082), wk = 0.0032787 k( 114) = ( 0.5000000 0.5654476 0.4328099), wk = 0.0032787 k( 115) = ( 0.5000000 0.5763556 0.4216115), wk = 0.0032787 k( 116) = ( 0.5000000 0.5872635 0.4104132), wk = 0.0032787 k( 117) = ( 0.5000000 0.5981715 0.3992148), wk = 0.0032787 k( 118) = ( 0.5000000 0.5981715 0.3992148), wk = 0.0032787 k( 119) = ( 0.5000000 0.5939032 0.3818577), wk = 0.0032787 k( 120) = ( 0.5000000 0.5896348 0.3645005), wk = 0.0032787 k( 121) = ( 0.5000000 0.5853665 0.3471433), wk = 0.0032787 k( 122) = ( 0.5000000 0.5810982 0.3297862), wk = 0.0032787 k( 123) = ( 0.5000000 0.5768299 0.3124290), wk = 0.0032787 k( 124) = ( 0.5000000 0.5725615 0.2950718), wk = 0.0032787 k( 125) = ( 0.5000000 0.5682932 0.2777147), wk = 0.0032787 k( 126) = ( 0.5000000 0.5640249 0.2603575), wk = 0.0032787 k( 127) = ( 0.5000000 0.5597566 0.2430003), wk = 0.0032787 k( 128) = ( 0.5000000 0.5554882 0.2256432), wk = 0.0032787 k( 129) = ( 0.5000000 0.5512199 0.2082860), wk = 0.0032787 k( 130) = ( 0.5000000 0.5469516 0.1909288), wk = 0.0032787 k( 131) = ( 0.5000000 0.5426833 0.1735717), wk = 0.0032787 k( 132) = ( 0.5000000 0.5384149 0.1562145), wk = 0.0032787 k( 133) = ( 0.5000000 0.5341466 0.1388573), wk = 0.0032787 k( 134) = ( 0.5000000 0.5298783 0.1215002), wk = 0.0032787 k( 135) = ( 0.5000000 0.5256100 0.1041430), wk = 0.0032787 k( 136) = ( 0.5000000 0.5213416 0.0867858), wk = 0.0032787 k( 137) = ( 0.5000000 0.5170733 0.0694287), wk = 0.0032787 k( 138) = ( 0.5000000 0.5128050 0.0520715), wk = 0.0032787 k( 139) = ( 0.5000000 0.5085367 0.0347143), wk = 0.0032787 k( 140) = ( 0.5000000 0.5042683 0.0173572), wk = 0.0032787 k( 141) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0032787 k( 142) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0032787 k( 143) = ( 0.4880952 0.5000000 0.0000000), wk = 0.0032787 k( 144) = ( 0.4761905 0.5000000 0.0000000), wk = 0.0032787 k( 145) = ( 0.4642857 0.5000000 -0.0000000), wk = 0.0032787 k( 146) = ( 0.4523810 0.5000000 -0.0000000), wk = 0.0032787 k( 147) = ( 0.4404762 0.5000000 -0.0000000), wk = 0.0032787 k( 148) = ( 0.4285714 0.5000000 -0.0000000), wk = 0.0032787 k( 149) = ( 0.4166667 0.5000000 -0.0000000), wk = 0.0032787 k( 150) = ( 0.4047619 0.5000000 -0.0000000), wk = 0.0032787 k( 151) = ( 0.3928571 0.5000000 -0.0000000), wk = 0.0032787 k( 152) = ( 0.3809524 0.5000000 -0.0000000), wk = 0.0032787 k( 153) = ( 0.3690476 0.5000000 -0.0000000), wk = 0.0032787 k( 154) = ( 0.3571429 0.5000000 -0.0000000), wk = 0.0032787 k( 155) = ( 0.3452381 0.5000000 -0.0000000), wk = 0.0032787 k( 156) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0032787 k( 157) = ( 0.3214286 0.5000000 -0.0000000), wk = 0.0032787 k( 158) = ( 0.3095238 0.5000000 -0.0000000), wk = 0.0032787 k( 159) = ( 0.2976190 0.5000000 -0.0000000), wk = 0.0032787 k( 160) = ( 0.2857143 0.5000000 -0.0000000), wk = 0.0032787 k( 161) = ( 0.2738095 0.5000000 -0.0000000), wk = 0.0032787 k( 162) = ( 0.2619048 0.5000000 -0.0000000), wk = 0.0032787 k( 163) = ( 0.2500000 0.5000000 -0.0000000), wk = 0.0032787 k( 164) = ( 0.2380952 0.5000000 -0.0000000), wk = 0.0032787 k( 165) = ( 0.2261905 0.5000000 -0.0000000), wk = 0.0032787 k( 166) = ( 0.2142857 0.5000000 -0.0000000), wk = 0.0032787 k( 167) = ( 0.2023810 0.5000000 -0.0000000), wk = 0.0032787 k( 168) = ( 0.1904762 0.5000000 -0.0000000), wk = 0.0032787 k( 169) = ( 0.1785714 0.5000000 -0.0000000), wk = 0.0032787 k( 170) = ( 0.1666667 0.5000000 -0.0000000), wk = 0.0032787 k( 171) = ( 0.1547619 0.5000000 -0.0000000), wk = 0.0032787 k( 172) = ( 0.1428571 0.5000000 -0.0000000), wk = 0.0032787 k( 173) = ( 0.1309524 0.5000000 -0.0000000), wk = 0.0032787 k( 174) = ( 0.1190476 0.5000000 -0.0000000), wk = 0.0032787 k( 175) = ( 0.1071429 0.5000000 -0.0000000), wk = 0.0032787 k( 176) = ( 0.0952381 0.5000000 -0.0000000), wk = 0.0032787 k( 177) = ( 0.0833333 0.5000000 -0.0000000), wk = 0.0032787 k( 178) = ( 0.0714286 0.5000000 -0.0000000), wk = 0.0032787 k( 179) = ( 0.0595238 0.5000000 -0.0000000), wk = 0.0032787 k( 180) = ( 0.0476191 0.5000000 -0.0000000), wk = 0.0032787 k( 181) = ( 0.0357143 0.5000000 -0.0000000), wk = 0.0032787 k( 182) = ( 0.0238095 0.5000000 -0.0000000), wk = 0.0032787 k( 183) = ( 0.0119048 0.5000000 -0.0000000), wk = 0.0032787 k( 184) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0032787 k( 185) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0032787 k( 186) = ( 0.0000000 0.5042683 0.0173572), wk = 0.0032787 k( 187) = ( 0.0000000 0.5085367 0.0347143), wk = 0.0032787 k( 188) = ( 0.0000000 0.5128050 0.0520715), wk = 0.0032787 k( 189) = ( 0.0000000 0.5170733 0.0694287), wk = 0.0032787 k( 190) = ( 0.0000000 0.5213416 0.0867858), wk = 0.0032787 k( 191) = ( 0.0000000 0.5256099 0.1041430), wk = 0.0032787 k( 192) = ( 0.0000000 0.5298783 0.1215002), wk = 0.0032787 k( 193) = ( 0.0000000 0.5341466 0.1388573), wk = 0.0032787 k( 194) = ( 0.0000000 0.5384149 0.1562145), wk = 0.0032787 k( 195) = ( 0.0000000 0.5426833 0.1735717), wk = 0.0032787 k( 196) = ( 0.0000000 0.5469516 0.1909288), wk = 0.0032787 k( 197) = ( 0.0000000 0.5512199 0.2082860), wk = 0.0032787 k( 198) = ( 0.0000000 0.5554882 0.2256432), wk = 0.0032787 k( 199) = ( 0.0000000 0.5597566 0.2430003), wk = 0.0032787 k( 200) = ( 0.0000000 0.5640249 0.2603575), wk = 0.0032787 k( 201) = ( 0.0000000 0.5682932 0.2777147), wk = 0.0032787 k( 202) = ( 0.0000000 0.5725615 0.2950718), wk = 0.0032787 k( 203) = ( 0.0000000 0.5768299 0.3124290), wk = 0.0032787 k( 204) = ( 0.0000000 0.5810982 0.3297862), wk = 0.0032787 k( 205) = ( 0.0000000 0.5853665 0.3471433), wk = 0.0032787 k( 206) = ( 0.0000000 0.5896348 0.3645005), wk = 0.0032787 k( 207) = ( 0.0000000 0.5939032 0.3818577), wk = 0.0032787 k( 208) = ( 0.0000000 0.5981715 0.3992148), wk = 0.0032787 k( 209) = ( 0.5000000 0.4018285 0.6007852), wk = 0.0032787 k( 210) = ( 0.5000000 0.3843577 0.5964032), wk = 0.0032787 k( 211) = ( 0.5000000 0.3668869 0.5920212), wk = 0.0032787 k( 212) = ( 0.5000000 0.3494161 0.5876393), wk = 0.0032787 k( 213) = ( 0.5000000 0.3319453 0.5832573), wk = 0.0032787 k( 214) = ( 0.5000000 0.3144745 0.5788754), wk = 0.0032787 k( 215) = ( 0.5000000 0.2970037 0.5744934), wk = 0.0032787 k( 216) = ( 0.5000000 0.2795329 0.5701114), wk = 0.0032787 k( 217) = ( 0.5000000 0.2620621 0.5657295), wk = 0.0032787 k( 218) = ( 0.5000000 0.2445913 0.5613475), wk = 0.0032787 k( 219) = ( 0.5000000 0.2271205 0.5569655), wk = 0.0032787 k( 220) = ( 0.5000000 0.2096497 0.5525836), wk = 0.0032787 k( 221) = ( 0.5000000 0.1921789 0.5482016), wk = 0.0032787 k( 222) = ( 0.5000000 0.1747081 0.5438196), wk = 0.0032787 k( 223) = ( 0.5000000 0.1572373 0.5394377), wk = 0.0032787 k( 224) = ( 0.5000000 0.1397664 0.5350557), wk = 0.0032787 k( 225) = ( 0.5000000 0.1222956 0.5306738), wk = 0.0032787 k( 226) = ( 0.5000000 0.1048248 0.5262918), wk = 0.0032787 k( 227) = ( 0.5000000 0.0873540 0.5219098), wk = 0.0032787 k( 228) = ( 0.5000000 0.0698832 0.5175279), wk = 0.0032787 k( 229) = ( 0.5000000 0.0524124 0.5131459), wk = 0.0032787 k( 230) = ( 0.5000000 0.0349416 0.5087639), wk = 0.0032787 k( 231) = ( 0.5000000 0.0174708 0.5043820), wk = 0.0032787 k( 232) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0032787 k( 233) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0032787 k( 234) = ( 0.5000000 0.0000000 0.4827586), wk = 0.0032787 k( 235) = ( 0.5000000 0.0000000 0.4655172), wk = 0.0032787 k( 236) = ( 0.5000000 0.0000000 0.4482759), wk = 0.0032787 k( 237) = ( 0.5000000 0.0000000 0.4310345), wk = 0.0032787 k( 238) = ( 0.5000000 0.0000000 0.4137931), wk = 0.0032787 k( 239) = ( 0.5000000 0.0000000 0.3965517), wk = 0.0032787 k( 240) = ( 0.5000000 0.0000000 0.3793103), wk = 0.0032787 k( 241) = ( 0.5000000 0.0000000 0.3620690), wk = 0.0032787 k( 242) = ( 0.5000000 0.0000000 0.3448276), wk = 0.0032787 k( 243) = ( 0.5000000 0.0000000 0.3275862), wk = 0.0032787 k( 244) = ( 0.5000000 0.0000000 0.3103448), wk = 0.0032787 k( 245) = ( 0.5000000 0.0000000 0.2931035), wk = 0.0032787 k( 246) = ( 0.5000000 0.0000000 0.2758621), wk = 0.0032787 k( 247) = ( 0.5000000 0.0000000 0.2586207), wk = 0.0032787 k( 248) = ( 0.5000000 0.0000000 0.2413793), wk = 0.0032787 k( 249) = ( 0.5000000 0.0000000 0.2241379), wk = 0.0032787 k( 250) = ( 0.5000000 0.0000000 0.2068966), wk = 0.0032787 k( 251) = ( 0.5000000 0.0000000 0.1896552), wk = 0.0032787 k( 252) = ( 0.5000000 0.0000000 0.1724138), wk = 0.0032787 k( 253) = ( 0.5000000 0.0000000 0.1551724), wk = 0.0032787 k( 254) = ( 0.5000000 0.0000000 0.1379310), wk = 0.0032787 k( 255) = ( 0.5000000 0.0000000 0.1206897), wk = 0.0032787 k( 256) = ( 0.5000000 0.0000000 0.1034483), wk = 0.0032787 k( 257) = ( 0.5000000 0.0000000 0.0862069), wk = 0.0032787 k( 258) = ( 0.5000000 0.0000000 0.0689655), wk = 0.0032787 k( 259) = ( 0.5000000 0.0000000 0.0517241), wk = 0.0032787 k( 260) = ( 0.5000000 0.0000000 0.0344828), wk = 0.0032787 k( 261) = ( 0.5000000 0.0000000 0.0172414), wk = 0.0032787 k( 262) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0032787 k( 263) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0032787 k( 264) = ( 0.0119048 -0.0000000 0.5000000), wk = 0.0032787 k( 265) = ( 0.0238095 -0.0000000 0.5000000), wk = 0.0032787 k( 266) = ( 0.0357143 -0.0000000 0.5000000), wk = 0.0032787 k( 267) = ( 0.0476191 -0.0000000 0.5000000), wk = 0.0032787 k( 268) = ( 0.0595238 -0.0000000 0.5000000), wk = 0.0032787 k( 269) = ( 0.0714286 -0.0000000 0.5000000), wk = 0.0032787 k( 270) = ( 0.0833333 -0.0000000 0.5000000), wk = 0.0032787 k( 271) = ( 0.0952381 -0.0000000 0.5000000), wk = 0.0032787 k( 272) = ( 0.1071429 -0.0000000 0.5000000), wk = 0.0032787 k( 273) = ( 0.1190476 -0.0000000 0.5000000), wk = 0.0032787 k( 274) = ( 0.1309524 -0.0000000 0.5000000), wk = 0.0032787 k( 275) = ( 0.1428571 -0.0000000 0.5000000), wk = 0.0032787 k( 276) = ( 0.1547619 -0.0000000 0.5000000), wk = 0.0032787 k( 277) = ( 0.1666667 -0.0000000 0.5000000), wk = 0.0032787 k( 278) = ( 0.1785714 -0.0000000 0.5000000), wk = 0.0032787 k( 279) = ( 0.1904762 -0.0000000 0.5000000), wk = 0.0032787 k( 280) = ( 0.2023810 -0.0000000 0.5000000), wk = 0.0032787 k( 281) = ( 0.2142857 -0.0000000 0.5000000), wk = 0.0032787 k( 282) = ( 0.2261905 0.0000000 0.5000000), wk = 0.0032787 k( 283) = ( 0.2380952 -0.0000000 0.5000000), wk = 0.0032787 k( 284) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0032787 k( 285) = ( 0.2619048 -0.0000000 0.5000000), wk = 0.0032787 k( 286) = ( 0.2738095 -0.0000000 0.5000000), wk = 0.0032787 k( 287) = ( 0.2857143 -0.0000000 0.5000000), wk = 0.0032787 k( 288) = ( 0.2976190 -0.0000000 0.5000000), wk = 0.0032787 k( 289) = ( 0.3095238 -0.0000000 0.5000000), wk = 0.0032787 k( 290) = ( 0.3214286 -0.0000000 0.5000000), wk = 0.0032787 k( 291) = ( 0.3333333 -0.0000000 0.5000000), wk = 0.0032787 k( 292) = ( 0.3452381 -0.0000000 0.5000000), wk = 0.0032787 k( 293) = ( 0.3571429 -0.0000000 0.5000000), wk = 0.0032787 k( 294) = ( 0.3690476 -0.0000000 0.5000000), wk = 0.0032787 k( 295) = ( 0.3809524 -0.0000000 0.5000000), wk = 0.0032787 k( 296) = ( 0.3928571 -0.0000000 0.5000000), wk = 0.0032787 k( 297) = ( 0.4047619 -0.0000000 0.5000000), wk = 0.0032787 k( 298) = ( 0.4166667 0.0000000 0.5000000), wk = 0.0032787 k( 299) = ( 0.4285714 0.0000000 0.5000000), wk = 0.0032787 k( 300) = ( 0.4404762 -0.0000000 0.5000000), wk = 0.0032787 k( 301) = ( 0.4523810 -0.0000000 0.5000000), wk = 0.0032787 k( 302) = ( 0.4642857 -0.0000000 0.5000000), wk = 0.0032787 k( 303) = ( 0.4761905 -0.0000000 0.5000000), wk = 0.0032787 k( 304) = ( 0.4880952 -0.0000000 0.5000000), wk = 0.0032787 k( 305) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0032787 Dense grid: 44829 G-vectors FFT dimensions: ( 36, 54, 54) Smooth grid: 33781 G-vectors FFT dimensions: ( 32, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 246, 40) NL pseudopotentials 0.32 Mb ( 123, 168) Each V/rho on FFT grid 0.06 Mb ( 3888) Each G-vector array 0.01 Mb ( 1243) G-vector shells 0.01 Mb ( 1173) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.60 Mb ( 246, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.21 Mb ( 168, 2, 40) Check: negative/imaginary core charge= -0.000001 0.000000 The potential is recalculated from file : ./SiH4.save/charge-density.dat Starting wfc are 64 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 2.8 secs Computing kpt #: 3 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 3.9 secs Computing kpt #: 4 total cpu time spent up to now is 4.3 secs Computing kpt #: 5 total cpu time spent up to now is 4.8 secs Computing kpt #: 6 total cpu time spent up to now is 5.2 secs Computing kpt #: 7 total cpu time spent up to now is 5.6 secs Computing kpt #: 8 total cpu time spent up to now is 6.0 secs Computing kpt #: 9 total cpu time spent up to now is 6.4 secs Computing kpt #: 10 total cpu time spent up to now is 6.8 secs Computing kpt #: 11 total cpu time spent up to now is 7.2 secs Computing kpt #: 12 total cpu time spent up to now is 7.6 secs Computing kpt #: 13 total cpu time spent up to now is 8.0 secs Computing kpt #: 14 total cpu time spent up to now is 8.4 secs Computing kpt #: 15 total cpu time spent up to now is 8.8 secs Computing kpt #: 16 total cpu time spent up to now is 9.2 secs Computing kpt #: 17 total cpu time spent up to now is 9.6 secs Computing kpt #: 18 total cpu time spent up to now is 9.9 secs Computing kpt #: 19 total cpu time spent up to now is 10.3 secs Computing kpt #: 20 total cpu time spent up to now is 10.7 secs Computing kpt #: 21 total cpu time spent up to now is 11.1 secs Computing kpt #: 22 total cpu time spent up to now is 11.5 secs Computing kpt #: 23 total cpu time spent up to now is 11.8 secs Computing kpt #: 24 total cpu time spent up to now is 12.2 secs Computing kpt #: 25 total cpu time spent up to now is 12.5 secs Computing kpt #: 26 total cpu time spent up to now is 12.8 secs Computing kpt #: 27 total cpu time spent up to now is 13.1 secs Computing kpt #: 28 total cpu time spent up to now is 13.4 secs Computing kpt #: 29 total cpu time spent up to now is 13.7 secs Computing kpt #: 30 total cpu time spent up to now is 14.0 secs Computing kpt #: 31 total cpu time spent up to now is 14.3 secs Computing kpt #: 32 total cpu time spent up to now is 14.6 secs Computing kpt #: 33 total cpu time spent up to now is 14.9 secs Computing kpt #: 34 total cpu time spent up to now is 15.3 secs Computing kpt #: 35 total cpu time spent up to now is 15.6 secs Computing kpt #: 36 total cpu time spent up to now is 15.9 secs Computing kpt #: 37 total cpu time spent up to now is 16.2 secs Computing kpt #: 38 total cpu time spent up to now is 16.5 secs Computing kpt #: 39 total cpu time spent up to now is 16.8 secs Computing kpt #: 40 total cpu time spent up to now is 17.1 secs Computing kpt #: 41 total cpu time spent up to now is 17.4 secs Computing kpt #: 42 total cpu time spent up to now is 17.8 secs Computing kpt #: 43 total cpu time spent up to now is 18.1 secs Computing kpt #: 44 total cpu time spent up to now is 18.4 secs Computing kpt #: 45 total cpu time spent up to now is 18.7 secs Computing kpt #: 46 total cpu time spent up to now is 19.0 secs Computing kpt #: 47 total cpu time spent up to now is 19.3 secs Computing kpt #: 48 total cpu time spent up to now is 19.7 secs Computing kpt #: 49 total cpu time spent up to now is 20.0 secs Computing kpt #: 50 total cpu time spent up to now is 20.3 secs Computing kpt #: 51 total cpu time spent up to now is 20.7 secs Computing kpt #: 52 total cpu time spent up to now is 21.0 secs Computing kpt #: 53 total cpu time spent up to now is 21.3 secs Computing kpt #: 54 total cpu time spent up to now is 21.7 secs Computing kpt #: 55 total cpu time spent up to now is 22.0 secs Computing kpt #: 56 total cpu time spent up to now is 22.4 secs Computing kpt #: 57 total cpu time spent up to now is 22.7 secs Computing kpt #: 58 total cpu time spent up to now is 23.0 secs Computing kpt #: 59 total cpu time spent up to now is 23.4 secs Computing kpt #: 60 total cpu time spent up to now is 23.7 secs Computing kpt #: 61 total cpu time spent up to now is 24.0 secs Computing kpt #: 62 total cpu time spent up to now is 24.3 secs Computing kpt #: 63 total cpu time spent up to now is 24.7 secs Computing kpt #: 64 total cpu time spent up to now is 25.0 secs Computing kpt #: 65 total cpu time spent up to now is 25.3 secs Computing kpt #: 66 total cpu time spent up to now is 25.7 secs Computing kpt #: 67 total cpu time spent up to now is 26.0 secs Computing kpt #: 68 total cpu time spent up to now is 26.4 secs Computing kpt #: 69 total cpu time spent up to now is 26.7 secs Computing kpt #: 70 total cpu time spent up to now is 27.0 secs Computing kpt #: 71 total cpu time spent up to now is 27.4 secs Computing kpt #: 72 total cpu time spent up to now is 27.7 secs Computing kpt #: 73 total cpu time spent up to now is 28.1 secs Computing kpt #: 74 total cpu time spent up to now is 28.4 secs Computing kpt #: 75 total cpu time spent up to now is 28.8 secs Computing kpt #: 76 total cpu time spent up to now is 29.1 secs Computing kpt #: 77 total cpu time spent up to now is 29.5 secs Computing kpt #: 78 total cpu time spent up to now is 29.8 secs Computing kpt #: 79 total cpu time spent up to now is 30.2 secs Computing kpt #: 80 total cpu time spent up to now is 30.6 secs Computing kpt #: 81 total cpu time spent up to now is 31.0 secs Computing kpt #: 82 total cpu time spent up to now is 31.4 secs Computing kpt #: 83 total cpu time spent up to now is 31.7 secs Computing kpt #: 84 total cpu time spent up to now is 32.1 secs Computing kpt #: 85 total cpu time spent up to now is 32.5 secs Computing kpt #: 86 total cpu time spent up to now is 32.8 secs Computing kpt #: 87 total cpu time spent up to now is 33.1 secs Computing kpt #: 88 total cpu time spent up to now is 33.5 secs Computing kpt #: 89 total cpu time spent up to now is 33.8 secs Computing kpt #: 90 total cpu time spent up to now is 34.2 secs Computing kpt #: 91 total cpu time spent up to now is 34.5 secs Computing kpt #: 92 total cpu time spent up to now is 34.8 secs Computing kpt #: 93 total cpu time spent up to now is 35.2 secs Computing kpt #: 94 total cpu time spent up to now is 35.5 secs Computing kpt #: 95 total cpu time spent up to now is 35.8 secs Computing kpt #: 96 total cpu time spent up to now is 36.1 secs Computing kpt #: 97 total cpu time spent up to now is 36.4 secs Computing kpt #: 98 total cpu time spent up to now is 36.7 secs Computing kpt #: 99 total cpu time spent up to now is 37.1 secs Computing kpt #: 100 total cpu time spent up to now is 37.4 secs Computing kpt #: 101 total cpu time spent up to now is 37.7 secs Computing kpt #: 102 total cpu time spent up to now is 38.0 secs Computing kpt #: 103 total cpu time spent up to now is 38.3 secs Computing kpt #: 104 total cpu time spent up to now is 38.6 secs Computing kpt #: 105 total cpu time spent up to now is 38.9 secs Computing kpt #: 106 total cpu time spent up to now is 39.2 secs Computing kpt #: 107 total cpu time spent up to now is 39.5 secs Computing kpt #: 108 total cpu time spent up to now is 39.8 secs Computing kpt #: 109 total cpu time spent up to now is 40.1 secs Computing kpt #: 110 total cpu time spent up to now is 40.4 secs Computing kpt #: 111 total cpu time spent up to now is 40.7 secs Computing kpt #: 112 total cpu time spent up to now is 41.0 secs Computing kpt #: 113 total cpu time spent up to now is 41.3 secs Computing kpt #: 114 total cpu time spent up to now is 41.6 secs Computing kpt #: 115 total cpu time spent up to now is 41.9 secs Computing kpt #: 116 total cpu time spent up to now is 42.2 secs Computing kpt #: 117 total cpu time spent up to now is 42.5 secs Computing kpt #: 118 total cpu time spent up to now is 42.8 secs Computing kpt #: 119 total cpu time spent up to now is 43.1 secs Computing kpt #: 120 total cpu time spent up to now is 43.4 secs Computing kpt #: 121 total cpu time spent up to now is 43.7 secs Computing kpt #: 122 total cpu time spent up to now is 44.0 secs Computing kpt #: 123 total cpu time spent up to now is 44.3 secs Computing kpt #: 124 total cpu time spent up to now is 44.7 secs Computing kpt #: 125 total cpu time spent up to now is 45.0 secs Computing kpt #: 126 total cpu time spent up to now is 45.3 secs Computing kpt #: 127 total cpu time spent up to now is 45.6 secs Computing kpt #: 128 total cpu time spent up to now is 45.9 secs Computing kpt #: 129 total cpu time spent up to now is 46.3 secs Computing kpt #: 130 total cpu time spent up to now is 46.6 secs Computing kpt #: 131 total cpu time spent up to now is 47.0 secs Computing kpt #: 132 total cpu time spent up to now is 47.3 secs Computing kpt #: 133 total cpu time spent up to now is 47.6 secs Computing kpt #: 134 total cpu time spent up to now is 47.9 secs Computing kpt #: 135 total cpu time spent up to now is 48.2 secs Computing kpt #: 136 total cpu time spent up to now is 48.5 secs Computing kpt #: 137 total cpu time spent up to now is 48.8 secs Computing kpt #: 138 total cpu time spent up to now is 49.1 secs Computing kpt #: 139 total cpu time spent up to now is 49.4 secs Computing kpt #: 140 total cpu time spent up to now is 49.7 secs Computing kpt #: 141 total cpu time spent up to now is 49.9 secs Computing kpt #: 142 total cpu time spent up to now is 50.2 secs Computing kpt #: 143 total cpu time spent up to now is 50.5 secs Computing kpt #: 144 total cpu time spent up to now is 50.8 secs Computing kpt #: 145 total cpu time spent up to now is 51.0 secs Computing kpt #: 146 total cpu time spent up to now is 51.3 secs Computing kpt #: 147 total cpu time spent up to now is 51.6 secs Computing kpt #: 148 total cpu time spent up to now is 51.9 secs Computing kpt #: 149 total cpu time spent up to now is 52.2 secs Computing kpt #: 150 total cpu time spent up to now is 52.5 secs Computing kpt #: 151 total cpu time spent up to now is 52.7 secs Computing kpt #: 152 total cpu time spent up to now is 53.0 secs Computing kpt #: 153 total cpu time spent up to now is 53.3 secs Computing kpt #: 154 total cpu time spent up to now is 53.6 secs Computing kpt #: 155 total cpu time spent up to now is 53.9 secs Computing kpt #: 156 total cpu time spent up to now is 54.3 secs Computing kpt #: 157 total cpu time spent up to now is 54.6 secs Computing kpt #: 158 total cpu time spent up to now is 55.0 secs Computing kpt #: 159 total cpu time spent up to now is 55.4 secs Computing kpt #: 160 total cpu time spent up to now is 55.8 secs Computing kpt #: 161 total cpu time spent up to now is 56.2 secs Computing kpt #: 162 total cpu time spent up to now is 56.6 secs Computing kpt #: 163 total cpu time spent up to now is 56.9 secs Computing kpt #: 164 total cpu time spent up to now is 57.3 secs Computing kpt #: 165 total cpu time spent up to now is 57.6 secs Computing kpt #: 166 total cpu time spent up to now is 57.9 secs Computing kpt #: 167 total cpu time spent up to now is 58.2 secs Computing kpt #: 168 total cpu time spent up to now is 58.5 secs Computing kpt #: 169 total cpu time spent up to now is 58.9 secs Computing kpt #: 170 total cpu time spent up to now is 59.2 secs Computing kpt #: 171 total cpu time spent up to now is 59.5 secs Computing kpt #: 172 total cpu time spent up to now is 59.8 secs Computing kpt #: 173 total cpu time spent up to now is 60.0 secs Computing kpt #: 174 total cpu time spent up to now is 60.3 secs Computing kpt #: 175 total cpu time spent up to now is 60.6 secs Computing kpt #: 176 total cpu time spent up to now is 60.9 secs Computing kpt #: 177 total cpu time spent up to now is 61.2 secs Computing kpt #: 178 total cpu time spent up to now is 61.5 secs Computing kpt #: 179 total cpu time spent up to now is 61.8 secs Computing kpt #: 180 total cpu time spent up to now is 62.1 secs Computing kpt #: 181 total cpu time spent up to now is 62.4 secs Computing kpt #: 182 total cpu time spent up to now is 62.7 secs Computing kpt #: 183 total cpu time spent up to now is 63.0 secs Computing kpt #: 184 total cpu time spent up to now is 63.3 secs Computing kpt #: 185 total cpu time spent up to now is 63.6 secs Computing kpt #: 186 total cpu time spent up to now is 63.9 secs Computing kpt #: 187 total cpu time spent up to now is 64.2 secs Computing kpt #: 188 total cpu time spent up to now is 64.5 secs Computing kpt #: 189 total cpu time spent up to now is 64.8 secs Computing kpt #: 190 total cpu time spent up to now is 65.0 secs Computing kpt #: 191 total cpu time spent up to now is 65.4 secs Computing kpt #: 192 total cpu time spent up to now is 65.7 secs Computing kpt #: 193 total cpu time spent up to now is 66.0 secs Computing kpt #: 194 total cpu time spent up to now is 66.3 secs Computing kpt #: 195 total cpu time spent up to now is 66.6 secs Computing kpt #: 196 total cpu time spent up to now is 66.9 secs Computing kpt #: 197 total cpu time spent up to now is 67.3 secs Computing kpt #: 198 total cpu time spent up to now is 67.6 secs Computing kpt #: 199 total cpu time spent up to now is 67.9 secs Computing kpt #: 200 total cpu time spent up to now is 68.3 secs Computing kpt #: 201 total cpu time spent up to now is 68.6 secs Computing kpt #: 202 total cpu time spent up to now is 68.9 secs Computing kpt #: 203 total cpu time spent up to now is 69.3 secs Computing kpt #: 204 total cpu time spent up to now is 69.6 secs Computing kpt #: 205 total cpu time spent up to now is 70.0 secs Computing kpt #: 206 total cpu time spent up to now is 70.3 secs Computing kpt #: 207 total cpu time spent up to now is 70.6 secs Computing kpt #: 208 total cpu time spent up to now is 71.0 secs Computing kpt #: 209 total cpu time spent up to now is 71.3 secs Computing kpt #: 210 total cpu time spent up to now is 71.6 secs Computing kpt #: 211 total cpu time spent up to now is 71.9 secs Computing kpt #: 212 total cpu time spent up to now is 72.2 secs Computing kpt #: 213 total cpu time spent up to now is 72.5 secs Computing kpt #: 214 total cpu time spent up to now is 72.8 secs Computing kpt #: 215 total cpu time spent up to now is 73.2 secs Computing kpt #: 216 total cpu time spent up to now is 73.5 secs Computing kpt #: 217 total cpu time spent up to now is 73.8 secs Computing kpt #: 218 total cpu time spent up to now is 74.2 secs Computing kpt #: 219 total cpu time spent up to now is 74.5 secs Computing kpt #: 220 total cpu time spent up to now is 74.8 secs Computing kpt #: 221 total cpu time spent up to now is 75.1 secs Computing kpt #: 222 total cpu time spent up to now is 75.4 secs Computing kpt #: 223 total cpu time spent up to now is 75.7 secs Computing kpt #: 224 total cpu time spent up to now is 76.0 secs Computing kpt #: 225 total cpu time spent up to now is 76.3 secs Computing kpt #: 226 total cpu time spent up to now is 76.6 secs Computing kpt #: 227 total cpu time spent up to now is 76.9 secs Computing kpt #: 228 total cpu time spent up to now is 77.2 secs Computing kpt #: 229 total cpu time spent up to now is 77.5 secs Computing kpt #: 230 total cpu time spent up to now is 77.8 secs Computing kpt #: 231 total cpu time spent up to now is 78.0 secs Computing kpt #: 232 total cpu time spent up to now is 78.3 secs Computing kpt #: 233 total cpu time spent up to now is 78.6 secs Computing kpt #: 234 total cpu time spent up to now is 78.9 secs Computing kpt #: 235 total cpu time spent up to now is 79.1 secs Computing kpt #: 236 total cpu time spent up to now is 79.4 secs Computing kpt #: 237 total cpu time spent up to now is 79.7 secs Computing kpt #: 238 total cpu time spent up to now is 80.0 secs Computing kpt #: 239 total cpu time spent up to now is 80.3 secs Computing kpt #: 240 total cpu time spent up to now is 80.6 secs Computing kpt #: 241 total cpu time spent up to now is 80.9 secs Computing kpt #: 242 total cpu time spent up to now is 81.2 secs Computing kpt #: 243 total cpu time spent up to now is 81.5 secs Computing kpt #: 244 total cpu time spent up to now is 81.8 secs Computing kpt #: 245 total cpu time spent up to now is 82.1 secs Computing kpt #: 246 total cpu time spent up to now is 82.4 secs Computing kpt #: 247 total cpu time spent up to now is 82.8 secs Computing kpt #: 248 total cpu time spent up to now is 83.1 secs Computing kpt #: 249 total cpu time spent up to now is 83.4 secs Computing kpt #: 250 total cpu time spent up to now is 83.7 secs Computing kpt #: 251 total cpu time spent up to now is 84.0 secs Computing kpt #: 252 total cpu time spent up to now is 84.3 secs Computing kpt #: 253 total cpu time spent up to now is 84.6 secs Computing kpt #: 254 total cpu time spent up to now is 84.9 secs Computing kpt #: 255 total cpu time spent up to now is 85.2 secs Computing kpt #: 256 total cpu time spent up to now is 85.5 secs Computing kpt #: 257 total cpu time spent up to now is 85.8 secs Computing kpt #: 258 total cpu time spent up to now is 86.0 secs Computing kpt #: 259 total cpu time spent up to now is 86.3 secs Computing kpt #: 260 total cpu time spent up to now is 86.6 secs Computing kpt #: 261 total cpu time spent up to now is 86.9 secs Computing kpt #: 262 total cpu time spent up to now is 87.2 secs Computing kpt #: 263 total cpu time spent up to now is 87.5 secs Computing kpt #: 264 total cpu time spent up to now is 87.8 secs Computing kpt #: 265 total cpu time spent up to now is 88.1 secs Computing kpt #: 266 total cpu time spent up to now is 88.4 secs Computing kpt #: 267 total cpu time spent up to now is 88.7 secs Computing kpt #: 268 total cpu time spent up to now is 89.0 secs Computing kpt #: 269 total cpu time spent up to now is 89.3 secs Computing kpt #: 270 total cpu time spent up to now is 89.7 secs Computing kpt #: 271 total cpu time spent up to now is 90.0 secs Computing kpt #: 272 total cpu time spent up to now is 90.3 secs Computing kpt #: 273 total cpu time spent up to now is 90.6 secs Computing kpt #: 274 total cpu time spent up to now is 90.9 secs Computing kpt #: 275 total cpu time spent up to now is 91.2 secs Computing kpt #: 276 total cpu time spent up to now is 91.5 secs Computing kpt #: 277 total cpu time spent up to now is 91.8 secs Computing kpt #: 278 total cpu time spent up to now is 92.1 secs Computing kpt #: 279 total cpu time spent up to now is 92.4 secs Computing kpt #: 280 total cpu time spent up to now is 92.7 secs Computing kpt #: 281 total cpu time spent up to now is 93.0 secs Computing kpt #: 282 total cpu time spent up to now is 93.4 secs Computing kpt #: 283 total cpu time spent up to now is 93.7 secs Computing kpt #: 284 total cpu time spent up to now is 94.0 secs Computing kpt #: 285 total cpu time spent up to now is 94.4 secs Computing kpt #: 286 total cpu time spent up to now is 94.7 secs Computing kpt #: 287 total cpu time spent up to now is 95.1 secs Computing kpt #: 288 total cpu time spent up to now is 95.4 secs Computing kpt #: 289 total cpu time spent up to now is 95.7 secs Computing kpt #: 290 total cpu time spent up to now is 96.0 secs Computing kpt #: 291 total cpu time spent up to now is 96.3 secs Computing kpt #: 292 total cpu time spent up to now is 96.6 secs Computing kpt #: 293 total cpu time spent up to now is 96.9 secs Computing kpt #: 294 total cpu time spent up to now is 97.2 secs Computing kpt #: 295 total cpu time spent up to now is 97.5 secs Computing kpt #: 296 total cpu time spent up to now is 97.8 secs Computing kpt #: 297 total cpu time spent up to now is 98.1 secs Computing kpt #: 298 total cpu time spent up to now is 98.3 secs Computing kpt #: 299 total cpu time spent up to now is 98.6 secs Computing kpt #: 300 total cpu time spent up to now is 98.9 secs Computing kpt #: 301 total cpu time spent up to now is 99.2 secs Computing kpt #: 302 total cpu time spent up to now is 99.5 secs Computing kpt #: 303 total cpu time spent up to now is 99.7 secs Computing kpt #: 304 total cpu time spent up to now is 100.0 secs Computing kpt #: 305 total cpu time spent up to now is 100.3 secs ethr = 3.13E-08, avg # of iterations = 17.6 total cpu time spent up to now is 100.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4219 PWs) bands (ev): -8.2978 -8.2978 -4.4273 -4.4273 -4.0850 -4.0850 -3.8836 -3.8836 -3.2211 -3.2211 -1.6615 -1.6615 -1.5740 -1.5740 0.2979 0.2979 0.9913 0.9913 1.6104 1.6104 2.3650 2.3650 2.5053 2.5053 2.5296 2.5296 2.7244 2.7244 3.8184 3.8184 3.8389 3.8389 6.6300 6.6300 8.8278 8.8278 8.9309 8.9309 9.6914 9.6914 k = 0.0000 0.0000 0.0119 ( 4211 PWs) bands (ev): -8.2964 -8.2964 -4.4441 -4.4441 -4.0921 -4.0921 -3.8744 -3.8744 -3.2022 -3.2022 -1.7157 -1.7157 -1.5185 -1.5185 0.2993 0.2993 0.9849 0.9849 1.6111 1.6111 2.3574 2.3574 2.5050 2.5050 2.5369 2.5369 2.7244 2.7244 3.8140 3.8140 3.8388 3.8388 6.6359 6.6359 8.8188 8.8188 8.9308 8.9308 9.7012 9.7012 k = 0.0000 0.0000 0.0238 ( 4218 PWs) bands (ev): -8.2924 -8.2924 -4.4916 -4.4916 -4.1104 -4.1104 -3.8500 -3.8500 -3.1485 -3.1485 -1.7971 -1.7971 -1.4334 -1.4334 0.3035 0.3035 0.9659 0.9659 1.6132 1.6132 2.3373 2.3373 2.5041 2.5041 2.5555 2.5555 2.7246 2.7246 3.8025 3.8025 3.8366 3.8366 6.6536 6.6536 8.7933 8.7933 8.9304 8.9304 9.7094 9.7094 k = 0.0000 0.0000 0.0357 ( 4226 PWs) bands (ev): -8.2857 -8.2857 -4.5632 -4.5632 -4.1346 -4.1346 -3.8156 -3.8156 -3.0666 -3.0666 -1.8801 -1.8801 -1.3444 -1.3444 0.3104 0.3104 0.9351 0.9351 1.6167 1.6167 2.3097 2.3097 2.5027 2.5027 2.5802 2.5802 2.7247 2.7247 3.7862 3.7862 3.8301 3.8301 6.6828 6.6828 8.7547 8.7547 8.9297 8.9297 9.6476 9.6476 k = 0.0000 0.0000 0.0476 ( 4215 PWs) bands (ev): -8.2763 -8.2763 -4.6516 -4.6516 -4.1612 -4.1612 -3.7747 -3.7747 -2.9637 -2.9637 -1.9620 -1.9620 -1.2541 -1.2541 0.3201 0.3201 0.8936 0.8936 1.6216 1.6216 2.2775 2.2775 2.5008 2.5008 2.6071 2.6071 2.7251 2.7251 3.7661 3.7661 3.8184 3.8184 6.7235 6.7235 8.7068 8.7068 8.9285 8.9285 9.5694 9.5694 k = 0.0000 0.0000 0.0596 ( 4211 PWs) bands (ev): -8.2642 -8.2642 -4.7512 -4.7512 -4.1883 -4.1883 -3.7294 -3.7294 -2.8455 -2.8455 -2.0424 -2.0424 -1.1635 -1.1635 0.3327 0.3327 0.8427 0.8427 1.6279 1.6279 2.2420 2.2420 2.4983 2.4983 2.6340 2.6340 2.7255 2.7255 3.7425 3.7425 3.8009 3.8009 6.7751 6.7751 8.6532 8.6532 8.9265 8.9265 9.4901 9.4901 k = 0.0000 0.0000 0.0715 ( 4211 PWs) bands (ev): -8.2495 -8.2495 -4.8579 -4.8579 -4.2148 -4.2148 -3.6806 -3.6806 -2.7163 -2.7163 -2.1209 -2.1209 -1.0732 -1.0732 0.3481 0.3481 0.7841 0.7841 1.6355 1.6355 2.2037 2.2037 2.4952 2.4952 2.6595 2.6595 2.7260 2.7260 3.7158 3.7158 3.7774 3.7774 6.8375 6.8375 8.5964 8.5964 8.9234 8.9234 9.4125 9.4125 k = 0.0000 0.0000 0.0834 ( 4213 PWs) bands (ev): -8.2320 -8.2320 -4.9687 -4.9687 -4.2403 -4.2403 -3.6289 -3.6289 -2.5787 -2.5787 -2.1973 -2.1973 -0.9841 -0.9841 0.3662 0.3662 0.7198 0.7198 1.6444 1.6444 2.1629 2.1629 2.4913 2.4913 2.6824 2.6824 2.7267 2.7267 3.6858 3.6858 3.7482 3.7482 6.9100 6.9100 8.5381 8.5381 8.9185 8.9185 9.3376 9.3376 k = 0.0000 0.0000 0.0953 ( 4219 PWs) bands (ev): -8.2120 -8.2120 -5.0820 -5.0820 -4.2645 -4.2645 -3.5746 -3.5746 -2.4348 -2.4348 -2.2714 -2.2714 -0.8970 -0.8970 0.3868 0.3868 0.6519 0.6519 1.6547 1.6547 2.1198 2.1198 2.4867 2.4867 2.7017 2.7017 2.7277 2.7277 3.6516 3.6516 3.7139 3.7139 6.9921 6.9921 8.4797 8.4797 8.9113 8.9113 9.2660 9.2660 k = 0.0000 0.0000 0.1072 ( 4223 PWs) bands (ev): -8.1892 -8.1892 -5.1963 -5.1963 -4.2873 -4.2873 -3.5180 -3.5180 -2.3430 -2.3430 -2.2858 -2.2858 -0.8133 -0.8133 0.4087 0.4087 0.5840 0.5840 1.6661 1.6661 2.0743 2.0743 2.4811 2.4811 2.7163 2.7163 2.7295 2.7295 3.6118 3.6118 3.6764 3.6764 7.0832 7.0832 8.4219 8.4219 8.9006 8.9006 9.1983 9.1983 k = 0.0000 0.0000 0.1191 ( 4221 PWs) bands (ev): -8.1638 -8.1638 -5.3109 -5.3109 -4.3084 -4.3084 -3.4593 -3.4593 -2.4121 -2.4121 -2.1326 -2.1326 -0.7346 -0.7346 0.4250 0.4250 0.5252 0.5252 1.6788 1.6788 2.0267 2.0267 2.4745 2.4745 2.7241 2.7241 2.7335 2.7335 3.5638 3.5638 3.6383 3.6383 7.1825 7.1825 8.3653 8.3653 8.8855 8.8855 9.1352 9.1352 k = 0.0000 0.0000 0.1310 ( 4224 PWs) bands (ev): -8.1357 -8.1357 -5.4251 -5.4251 -4.3280 -4.3280 -3.3987 -3.3987 -2.4785 -2.4785 -1.9760 -1.9760 -0.6634 -0.6634 0.4071 0.4071 0.5076 0.5076 1.6927 1.6927 1.9770 1.9770 2.4668 2.4668 2.7266 2.7266 2.7378 2.7378 3.5062 3.5062 3.6013 3.6013 7.2893 7.2893 8.3104 8.3104 8.8646 8.8646 9.0776 9.0776 k = 0.0000 0.0000 0.1429 ( 4220 PWs) bands (ev): -8.1049 -8.1049 -5.5385 -5.5385 -4.3461 -4.3461 -3.3362 -3.3362 -2.5420 -2.5420 -1.8164 -1.8164 -0.6029 -0.6029 0.3577 0.3577 0.5323 0.5323 1.7076 1.7076 1.9255 1.9255 2.4579 2.4579 2.7275 2.7275 2.7384 2.7384 3.4390 3.4390 3.5660 3.5660 7.4024 7.4024 8.2575 8.2575 8.8372 8.8372 9.0265 9.0265 k = 0.0000 0.0000 0.1549 ( 4218 PWs) bands (ev): -8.0715 -8.0715 -5.6506 -5.6506 -4.3626 -4.3626 -3.2722 -3.2722 -2.6025 -2.6025 -1.6543 -1.6543 -0.5578 -0.5578 0.3107 0.3107 0.5706 0.5706 1.7236 1.7236 1.8723 1.8723 2.4475 2.4475 2.7261 2.7261 2.7353 2.7353 3.3632 3.3632 3.5319 3.5319 7.5208 7.5208 8.2069 8.2069 8.8030 8.8030 8.9821 8.9821 k = 0.0000 0.0000 0.1668 ( 4215 PWs) bands (ev): -8.0354 -8.0354 -5.7613 -5.7613 -4.3775 -4.3775 -3.2068 -3.2068 -2.6596 -2.6596 -1.4899 -1.4899 -0.5330 -0.5330 0.2778 0.2778 0.6160 0.6160 1.7404 1.7404 1.8176 1.8176 2.4355 2.4355 2.7180 2.7180 2.7327 2.7327 3.2799 3.2799 3.4989 3.4989 7.6429 7.6429 8.1587 8.1587 8.7632 8.7632 8.9445 8.9445 k = 0.0000 0.0000 0.1787 ( 4217 PWs) bands (ev): -7.9967 -7.9967 -5.8703 -5.8703 -4.3910 -4.3910 -3.1406 -3.1406 -2.7129 -2.7129 -1.3237 -1.3237 -0.5323 -0.5323 0.2644 0.2644 0.6673 0.6673 1.7570 1.7570 1.7627 1.7627 2.4216 2.4216 2.7018 2.7018 2.7311 2.7311 3.1905 3.1905 3.4666 3.4666 7.7667 7.7667 8.1132 8.1132 8.7197 8.7197 8.9137 8.9137 k = 0.0000 0.0000 0.1906 ( 4214 PWs) bands (ev): -7.9554 -7.9554 -5.9776 -5.9776 -4.4030 -4.4030 -3.0745 -3.0745 -2.7615 -2.7615 -1.1557 -1.1557 -0.5561 -0.5561 0.2716 0.2716 0.7244 0.7244 1.7043 1.7043 1.7766 1.7766 2.4056 2.4056 2.6791 2.6791 2.7275 2.7275 3.0973 3.0973 3.4353 3.4353 7.8893 7.8893 8.0706 8.0706 8.6742 8.6742 8.8911 8.8911 k = 0.0000 0.0000 0.2025 ( 4215 PWs) bands (ev): -7.9114 -7.9114 -6.0829 -6.0829 -4.4137 -4.4137 -3.0113 -3.0113 -2.8029 -2.8029 -0.9864 -0.9864 -0.6009 -0.6009 0.2960 0.2960 0.7872 0.7872 1.6463 1.6463 1.7952 1.7952 2.3868 2.3868 2.6502 2.6502 2.7184 2.7184 3.0049 3.0049 3.4050 3.4050 8.0063 8.0063 8.0311 8.0311 8.6284 8.6284 8.8799 8.8799 k = 0.0000 0.0000 0.2144 ( 4224 PWs) bands (ev): -7.8649 -7.8649 -6.1861 -6.1861 -4.4231 -4.4231 -2.9609 -2.9609 -2.8270 -2.8270 -0.8159 -0.8159 -0.6615 -0.6615 0.3331 0.3331 0.8553 0.8553 1.5876 1.5876 1.8139 1.8139 2.3643 2.3643 2.6154 2.6154 2.6957 2.6957 2.9226 2.9226 3.3759 3.3759 7.9943 7.9943 8.1122 8.1122 8.5832 8.5832 8.8857 8.8857 k = 0.0000 0.0000 0.2263 ( 4224 PWs) bands (ev): -7.8157 -7.8157 -6.2872 -6.2872 -4.4313 -4.4313 -2.9490 -2.9490 -2.8086 -2.8086 -0.7325 -0.7325 -0.6444 -0.6444 0.3780 0.3780 0.9283 0.9283 1.5284 1.5284 1.8320 1.8320 2.3364 2.3364 2.5749 2.5749 2.6471 2.6471 2.8657 2.8657 3.3480 3.3480 7.9609 7.9609 8.1988 8.1988 8.5394 8.5394 8.9158 8.9158 k = 0.0000 0.0000 0.2382 ( 4232 PWs) bands (ev): -7.7640 -7.7640 -6.3861 -6.3861 -4.4383 -4.4383 -2.9697 -2.9697 -2.7537 -2.7537 -0.8098 -0.8098 -0.4721 -0.4721 0.4276 0.4276 1.0056 1.0056 1.4689 1.4689 1.8484 1.8484 2.2995 2.2995 2.5290 2.5290 2.5733 2.5733 2.8383 2.8383 3.3216 3.3216 7.9308 7.9308 8.2605 8.2605 8.4979 8.4979 8.9756 8.9756 k = 0.0000 0.0000 0.2501 ( 4228 PWs) bands (ev): -7.7097 -7.7097 -6.4827 -6.4827 -4.4443 -4.4443 -2.9979 -2.9979 -2.6878 -2.6878 -0.8902 -0.8902 -0.2993 -0.2993 0.4798 0.4798 1.0862 1.0862 1.4093 1.4093 1.8610 1.8610 2.2481 2.2481 2.4780 2.4780 2.4947 2.4947 2.8285 2.8285 3.2968 3.2968 7.9040 7.9040 8.2971 8.2971 8.4594 8.4594 9.0510 9.0510 k = 0.0000 0.0000 0.2621 ( 4235 PWs) bands (ev): -7.6529 -7.6529 -6.5769 -6.5769 -4.4494 -4.4494 -3.0258 -3.0258 -2.6195 -2.6195 -0.9712 -0.9712 -0.1262 -0.1262 0.5334 0.5334 1.1687 1.1687 1.3502 1.3502 1.8641 1.8641 2.1795 2.1795 2.4222 2.4222 2.4293 2.4293 2.8266 2.8266 3.2739 3.2739 7.8805 7.8805 8.3135 8.3135 8.4247 8.4247 9.0308 9.0308 k = 0.0000 0.0000 0.2740 ( 4235 PWs) bands (ev): -7.5936 -7.5936 -6.6686 -6.6686 -4.4535 -4.4535 -3.0511 -3.0511 -2.5518 -2.5518 -1.0505 -1.0505 0.0468 0.0468 0.5878 0.5878 1.2475 1.2475 1.2963 1.2963 1.8438 1.8438 2.1082 2.1082 2.3631 2.3631 2.3807 2.3807 2.8284 2.8284 3.2532 3.2532 7.8603 7.8603 8.3167 8.3167 8.3947 8.3947 9.0133 9.0133 k = 0.0000 0.0000 0.2859 ( 4238 PWs) bands (ev): -7.5320 -7.5320 -6.7577 -6.7577 -4.4569 -4.4569 -3.0731 -3.0731 -2.4868 -2.4868 -1.1260 -1.1260 0.2196 0.2196 0.6424 0.6424 1.2267 1.2267 1.3422 1.3422 1.7786 1.7786 2.0631 2.0631 2.3011 2.3011 2.3446 2.3446 2.8317 2.8317 3.2347 3.2347 7.8433 7.8433 8.3116 8.3116 8.3703 8.3703 8.9983 8.9983 k = 0.0000 0.0000 0.2978 ( 4242 PWs) bands (ev): -7.4683 -7.4683 -6.8440 -6.8440 -4.4595 -4.4595 -3.0915 -3.0915 -2.4267 -2.4267 -1.1952 -1.1952 0.3918 0.3918 0.6972 0.6972 1.1694 1.1694 1.4229 1.4229 1.6685 1.6685 2.0501 2.0501 2.2375 2.2375 2.3161 2.3161 2.8357 2.8357 3.2190 3.2190 7.8295 7.8295 8.3021 8.3021 8.3521 8.3521 8.9859 8.9859 k = 0.0000 0.0000 0.3097 ( 4253 PWs) bands (ev): -7.4028 -7.4028 -6.9271 -6.9271 -4.4615 -4.4615 -3.1059 -3.1059 -2.3741 -2.3741 -1.2550 -1.2550 0.5630 0.5630 0.7518 0.7518 1.1120 1.1120 1.4997 1.4997 1.5329 1.5329 2.0533 2.0533 2.1751 2.1751 2.2930 2.2930 2.8394 2.8394 3.2063 3.2063 7.8189 7.8189 8.2912 8.2912 8.3393 8.3393 8.9762 8.9762 k = 0.0000 0.0000 0.3216 ( 4247 PWs) bands (ev): -7.3366 -7.3366 -7.0058 -7.0058 -4.4629 -4.4629 -3.1163 -3.1163 -2.3325 -2.3325 -1.3019 -1.3019 0.7327 0.7327 0.8054 0.8054 1.0563 1.0563 1.3841 1.3841 1.5671 1.5671 2.0611 2.0611 2.1183 2.1183 2.2751 2.2751 2.8425 2.8425 3.1970 3.1970 7.8113 7.8113 8.2817 8.2817 8.3309 8.3309 8.9693 8.9693 k = 0.0000 0.0000 0.3335 ( 4246 PWs) bands (ev): -7.2740 -7.2740 -7.0760 -7.0760 -4.4637 -4.4637 -3.1226 -3.1226 -2.3055 -2.3055 -1.3322 -1.3322 0.8544 0.8544 0.9007 0.9007 1.0058 1.0058 1.2276 1.2276 1.6163 1.6163 2.0679 2.0679 2.0756 2.0756 2.2634 2.2634 2.8446 2.8446 3.1912 3.1912 7.8068 7.8068 8.2755 8.2755 8.3261 8.3261 8.9650 8.9650 k = 0.0000 0.0000 0.3454 ( 4238 PWs) bands (ev): -7.2391 -7.2391 -7.1133 -7.1133 -4.4640 -4.4640 -3.1247 -3.1247 -2.2961 -2.2961 -1.3427 -1.3427 0.8812 0.8812 0.9785 0.9785 1.0628 1.0628 1.0692 1.0692 1.6350 1.6350 2.0590 2.0590 2.0707 2.0707 2.2593 2.2593 2.8453 2.8453 3.1893 3.1893 7.8053 7.8053 8.2733 8.2733 8.3246 8.3246 8.9636 8.9636 k = 0.0000 0.0000 0.3454 ( 4238 PWs) bands (ev): -7.2391 -7.2391 -7.1133 -7.1133 -4.4640 -4.4640 -3.1247 -3.1247 -2.2961 -2.2961 -1.3427 -1.3427 0.8812 0.8812 0.9785 0.9785 1.0628 1.0628 1.0692 1.0692 1.6350 1.6350 2.0590 2.0590 2.0707 2.0707 2.2593 2.2593 2.8453 2.8453 3.1893 3.1893 7.8053 7.8053 8.2733 8.2733 8.3246 8.3246 8.9636 8.9636 k = 0.0000 0.0118 0.3454 ( 4240 PWs) bands (ev): -7.2379 -7.2379 -7.1120 -7.1120 -4.4775 -4.4775 -3.1093 -3.1093 -2.3115 -2.3115 -1.3269 -1.3269 0.8817 0.8817 0.9797 0.9797 1.0625 1.0625 1.0710 1.0710 1.6244 1.6244 2.0688 2.0688 2.0698 2.0698 2.2594 2.2594 2.8402 2.8402 3.1901 3.1901 7.8032 7.8032 8.2319 8.2319 8.3677 8.3677 8.9643 8.9643 k = 0.0000 0.0236 0.3454 ( 4243 PWs) bands (ev): -7.2340 -7.2340 -7.1081 -7.1081 -4.5164 -4.5164 -3.0649 -3.0649 -2.3551 -2.3551 -1.2822 -1.2822 0.8833 0.8833 0.9833 0.9833 1.0624 1.0624 1.0754 1.0754 1.5954 1.5954 2.0664 2.0664 2.0964 2.0964 2.2598 2.2598 2.8257 2.8257 3.1918 3.1918 7.7969 7.7969 8.1749 8.1749 8.4295 8.4295 8.9661 8.9661 k = 0.0000 0.0354 0.3454 ( 4247 PWs) bands (ev): -7.2276 -7.2276 -7.1016 -7.1016 -4.5763 -4.5763 -2.9958 -2.9958 -2.4203 -2.4203 -1.2154 -1.2154 0.8860 0.8860 0.9892 0.9892 1.0634 1.0634 1.0815 1.0815 1.5540 1.5540 2.0612 2.0612 2.1352 2.1352 2.2600 2.2600 2.8033 2.8033 3.1931 3.1931 7.7868 7.7868 8.1197 8.1197 8.4919 8.4919 8.9686 8.9686 k = 0.0000 0.0472 0.3454 ( 4237 PWs) bands (ev): -7.2186 -7.2186 -7.0924 -7.0924 -4.6520 -4.6520 -2.9071 -2.9071 -2.5004 -2.5004 -1.1332 -1.1332 0.8896 0.8896 0.9976 0.9976 1.0658 1.0658 1.0891 1.0891 1.5054 1.5054 2.0541 2.0541 2.1804 2.1804 2.2596 2.2596 2.7751 2.7751 3.1923 3.1923 7.7732 7.7732 8.0681 8.0681 8.5520 8.5520 8.9711 8.9711 k = 0.0000 0.0590 0.3454 ( 4233 PWs) bands (ev): -7.2071 -7.2071 -7.0807 -7.0807 -4.7391 -4.7391 -2.8035 -2.8035 -2.5902 -2.5902 -1.0412 -1.0412 0.8940 0.8940 1.0083 1.0083 1.0694 1.0694 1.0981 1.0981 1.4537 1.4537 2.0449 2.0449 2.2284 2.2284 2.2581 2.2581 2.7433 2.7433 3.1879 3.1879 7.7567 7.7567 8.0208 8.0208 8.6073 8.6073 8.9727 8.9727 k = 0.0000 0.0708 0.3454 ( 4225 PWs) bands (ev): -7.1930 -7.1930 -7.0664 -7.0664 -4.8338 -4.8338 -2.6918 -2.6918 -2.6830 -2.6830 -0.9435 -0.9435 0.8986 0.8986 1.0213 1.0213 1.0745 1.0745 1.1085 1.1085 1.4018 1.4018 2.0338 2.0338 2.2531 2.2531 2.2783 2.2783 2.7100 2.7100 3.1785 3.1785 7.7377 7.7377 7.9784 7.9784 8.6548 8.6548 8.9722 8.9722 k = 0.0000 0.0827 0.3454 ( 4221 PWs) bands (ev): -7.1764 -7.1764 -7.0494 -7.0494 -4.9335 -4.9335 -2.7861 -2.7861 -2.5650 -2.5650 -0.8430 -0.8430 0.9032 0.9032 1.0366 1.0366 1.0809 1.0809 1.1201 1.1201 1.3522 1.3522 2.0204 2.0204 2.2463 2.2463 2.3261 2.3261 2.6775 2.6775 3.1631 3.1631 7.7169 7.7169 7.9413 7.9413 8.6916 8.6916 8.9688 8.9688 k = 0.0000 0.0945 0.3454 ( 4227 PWs) bands (ev): -7.1572 -7.1572 -7.0299 -7.0299 -5.0365 -5.0365 -2.8881 -2.8881 -2.4350 -2.4350 -0.7421 -0.7421 0.9069 0.9069 1.0541 1.0541 1.0887 1.0887 1.1329 1.1329 1.3071 1.3071 2.0044 2.0044 2.2351 2.2351 2.3724 2.3724 2.6476 2.6476 3.1408 3.1408 7.6947 7.6947 7.9099 7.9099 8.7151 8.7151 8.9614 8.9614 k = 0.0000 0.1063 0.3454 ( 4229 PWs) bands (ev): -7.1355 -7.1355 -7.0077 -7.0077 -5.1412 -5.1412 -2.9911 -2.9911 -2.2997 -2.2997 -0.6429 -0.6429 0.9088 0.9088 1.0737 1.0737 1.0978 1.0978 1.1469 1.1469 1.2691 1.2691 1.9852 1.9852 2.2194 2.2194 2.4163 2.4163 2.6219 2.6219 3.1113 3.1113 7.6714 7.6714 7.8843 7.8843 8.7241 8.7241 8.9492 8.9492 k = 0.0000 0.1181 0.3454 ( 4225 PWs) bands (ev): -7.1112 -7.1112 -6.9830 -6.9830 -5.2468 -5.2468 -3.0945 -3.0945 -2.1601 -2.1601 -0.5475 -0.5475 0.9081 0.9081 1.0954 1.0954 1.1086 1.1086 1.1620 1.1620 1.2407 1.2407 1.9621 1.9621 2.1993 2.1993 2.4573 2.4573 2.6015 2.6015 3.0742 3.0742 7.6475 7.6475 7.8648 7.8648 8.7187 8.7187 8.9315 8.9315 k = 0.0000 0.1299 0.3454 ( 4230 PWs) bands (ev): -7.0844 -7.0844 -6.9556 -6.9556 -5.3525 -5.3525 -3.1977 -3.1977 -2.0172 -2.0172 -0.4581 -0.4581 0.9045 0.9045 1.1161 1.1161 1.1237 1.1237 1.1780 1.1780 1.2239 1.2239 1.9340 1.9340 2.1760 2.1760 2.4950 2.4950 2.5863 2.5863 3.0295 3.0295 7.6232 7.6232 7.8516 7.8516 8.7008 8.7008 8.9079 8.9079 k = 0.0000 0.1417 0.3454 ( 4231 PWs) bands (ev): -7.0551 -7.0551 -6.9257 -6.9257 -5.4578 -5.4578 -3.3003 -3.3003 -1.8715 -1.8715 -0.3770 -0.3770 0.8992 0.8992 1.1304 1.1304 1.1488 1.1488 1.1948 1.1948 1.2197 1.2197 1.8999 1.8999 2.1512 2.1512 2.5290 2.5290 2.5757 2.5757 2.9776 2.9776 7.5988 7.5988 7.8445 7.8445 8.6733 8.6733 8.8779 8.8779 k = 0.0000 0.1535 0.3454 ( 4232 PWs) bands (ev): -7.0232 -7.0232 -6.8932 -6.8932 -5.5624 -5.5624 -3.4019 -3.4019 -1.7237 -1.7237 -0.3069 -0.3069 0.8949 0.8949 1.1441 1.1441 1.1785 1.1785 1.2122 1.2122 1.2274 1.2274 1.8593 1.8593 2.1266 2.1266 2.5588 2.5588 2.5684 2.5684 2.9193 2.9193 7.5743 7.5743 7.8436 7.8436 8.6391 8.6391 8.8416 8.8416 k = 0.0000 0.1653 0.3454 ( 4238 PWs) bands (ev): -6.9889 -6.9889 -6.8581 -6.8581 -5.6658 -5.6658 -3.5024 -3.5024 -1.5741 -1.5741 -0.2500 -0.2500 0.8947 0.8947 1.1583 1.1583 1.2114 1.2114 1.2307 1.2307 1.2450 1.2450 1.8122 1.8122 2.1034 2.1034 2.5606 2.5606 2.5860 2.5860 2.8559 2.8559 7.5501 7.5501 7.8488 7.8488 8.6006 8.6006 8.7988 8.7988 k = 0.0000 0.1771 0.3454 ( 4230 PWs) bands (ev): -6.9520 -6.9520 -6.8205 -6.8205 -5.7679 -5.7679 -3.6015 -3.6015 -1.4232 -1.4232 -0.2083 -0.2083 0.9017 0.9017 1.1731 1.1731 1.2467 1.2467 1.2502 1.2502 1.2720 1.2720 1.7592 1.7592 2.0821 2.0821 2.5509 2.5509 2.6083 2.6083 2.7907 2.7907 7.5262 7.5262 7.8597 7.8597 8.5599 8.5599 8.7499 8.7499 k = 0.0000 0.1889 0.3454 ( 4230 PWs) bands (ev): -6.9126 -6.9126 -6.7802 -6.7802 -5.8685 -5.8685 -3.6992 -3.6992 -1.2715 -1.2715 -0.1826 -0.1826 0.9170 0.9170 1.1881 1.1881 1.2687 1.2687 1.2831 1.2831 1.3105 1.3105 1.7014 1.7014 2.0626 2.0626 2.5318 2.5318 2.6268 2.6268 2.7300 2.7300 7.5028 7.5028 7.8760 7.8760 8.5185 8.5185 8.6950 8.6950 k = 0.0000 0.2007 0.3454 ( 4222 PWs) bands (ev): -6.8707 -6.8707 -6.7374 -6.7374 -5.9675 -5.9675 -3.7952 -3.7952 -1.1195 -1.1195 -0.1721 -0.1721 0.9406 0.9406 1.2027 1.2027 1.2869 1.2869 1.3190 1.3190 1.3604 1.3604 1.6406 1.6406 2.0447 2.0447 2.4930 2.4930 2.6415 2.6415 2.6844 2.6844 7.4800 7.4800 7.8973 7.8973 8.4777 8.4777 8.6347 8.6347 k = 0.0000 0.2125 0.3454 ( 4221 PWs) bands (ev): -6.8263 -6.8263 -6.6921 -6.6921 -6.0646 -6.0646 -3.8896 -3.8896 -0.9681 -0.9681 -0.1750 -0.1750 0.9711 0.9711 1.2160 1.2160 1.3029 1.3029 1.3565 1.3565 1.4194 1.4194 1.5791 1.5791 2.0278 2.0278 2.4297 2.4297 2.6524 2.6524 2.6592 2.6592 7.4580 7.4580 7.9228 7.9228 8.4383 8.4383 8.5696 8.5696 k = 0.0000 0.2244 0.3454 ( 4214 PWs) bands (ev): -6.7794 -6.7794 -6.6442 -6.6442 -6.1598 -6.1598 -3.9821 -3.9821 -0.8185 -0.8185 -0.1878 -0.1878 1.0064 1.0064 1.2255 1.2255 1.3145 1.3145 1.3962 1.3962 1.4860 1.4860 1.5222 1.5222 2.0116 2.0116 2.3492 2.3492 2.6475 2.6475 2.6602 2.6602 7.4370 7.4370 7.9518 7.9518 8.4009 8.4009 8.5005 8.5005 k = 0.0000 0.2362 0.3454 ( 4209 PWs) bands (ev): -6.7301 -6.7301 -6.5937 -6.5937 -6.2531 -6.2531 -4.0727 -4.0727 -0.6733 -0.6733 -0.2058 -0.2058 1.0447 1.0447 1.2249 1.2249 1.3180 1.3180 1.4380 1.4380 1.4779 1.4779 1.5605 1.5605 1.9951 1.9951 2.2604 2.2604 2.6424 2.6424 2.6647 2.6647 7.4169 7.4169 7.9834 7.9834 8.3658 8.3658 8.4283 8.4283 k = 0.0000 0.2480 0.3454 ( 4207 PWs) bands (ev): -6.6783 -6.6783 -6.5407 -6.5407 -6.3443 -6.3443 -4.1613 -4.1613 -0.5406 -0.5406 -0.2190 -0.2190 1.0848 1.0848 1.2006 1.2006 1.3157 1.3157 1.4578 1.4578 1.4824 1.4824 1.6396 1.6396 1.9770 1.9770 2.1699 2.1699 2.6396 2.6396 2.6664 2.6664 7.3978 7.3978 8.0164 8.0164 8.3331 8.3331 8.3544 8.3544 k = 0.0000 0.2598 0.3454 ( 4212 PWs) bands (ev): -6.6241 -6.6241 -6.4853 -6.4853 -6.4334 -6.4334 -4.2480 -4.2480 -0.4459 -0.4459 -0.2003 -0.2003 1.1256 1.1256 1.1452 1.1452 1.3166 1.3166 1.4593 1.4593 1.5283 1.5283 1.7227 1.7227 1.9531 1.9531 2.0855 2.0855 2.6370 2.6370 2.6659 2.6659 7.3798 7.3798 8.0493 8.0493 8.2779 8.2779 8.3051 8.3051 k = 0.0000 0.2716 0.3454 ( 4212 PWs) bands (ev): -6.5674 -6.5674 -6.5203 -6.5203 -6.4272 -6.4272 -4.3326 -4.3326 -0.4221 -0.4221 -0.1156 -0.1156 1.0676 1.0676 1.1672 1.1672 1.3202 1.3202 1.4713 1.4713 1.5763 1.5763 1.8082 1.8082 1.9120 1.9120 2.0216 2.0216 2.6336 2.6336 2.6636 2.6636 7.3627 7.3627 8.0806 8.0806 8.2032 8.2032 8.2790 8.2790 k = 0.0000 0.2716 0.3454 ( 4212 PWs) bands (ev): -6.5674 -6.5674 -6.5203 -6.5203 -6.4272 -6.4272 -4.3326 -4.3326 -0.4221 -0.4221 -0.1156 -0.1156 1.0676 1.0676 1.1672 1.1672 1.3202 1.3202 1.4713 1.4713 1.5763 1.5763 1.8082 1.8082 1.9120 1.9120 2.0216 2.0216 2.6336 2.6336 2.6636 2.6636 7.3627 7.3627 8.0806 8.0806 8.2032 8.2032 8.2790 8.2790 k = 0.0000 0.2790 0.3358 ( 4217 PWs) bands (ev): -6.5604 -6.5604 -6.5428 -6.5428 -6.3577 -6.3577 -4.4690 -4.4690 -0.3360 -0.3360 -0.0427 -0.0427 1.0302 1.0302 1.2222 1.2222 1.2274 1.2274 1.5658 1.5658 1.5738 1.5738 1.8601 1.8601 1.8826 1.8826 2.0036 2.0036 2.6261 2.6261 2.6639 2.6639 7.3691 7.3691 8.0240 8.0240 8.1471 8.1471 8.2032 8.2032 k = 0.0000 0.2863 0.3262 ( 4214 PWs) bands (ev): -6.5705 -6.5705 -6.5627 -6.5627 -6.2660 -6.2660 -4.6038 -4.6038 -0.2481 -0.2481 0.0310 0.0310 0.9851 0.9851 1.1205 1.1205 1.2829 1.2829 1.5726 1.5726 1.6534 1.6534 1.8091 1.8091 1.9506 1.9506 1.9950 1.9950 2.6205 2.6205 2.6651 2.6651 7.3815 7.3815 7.9637 7.9637 8.0893 8.0893 8.1320 8.1320 k = 0.0000 0.2937 0.3166 ( 4210 PWs) bands (ev): -6.5837 -6.5837 -6.5799 -6.5799 -6.1660 -6.1660 -4.7370 -4.7370 -0.1584 -0.1584 0.1055 0.1055 0.9345 0.9345 1.0181 1.0181 1.3340 1.3340 1.5758 1.5758 1.7145 1.7145 1.7664 1.7664 1.9978 1.9978 2.0117 2.0117 2.6173 2.6173 2.6667 2.6667 7.4000 7.4000 7.9040 7.9040 8.0309 8.0309 8.0632 8.0632 k = 0.0000 0.3011 0.3069 ( 4212 PWs) bands (ev): -6.5963 -6.5963 -6.5944 -6.5944 -6.0614 -6.0614 -4.8683 -4.8683 -0.0671 -0.0671 0.1804 0.1804 0.8790 0.8790 0.9159 0.9159 1.3800 1.3800 1.5835 1.5835 1.7041 1.7041 1.7702 1.7702 2.0191 2.0191 2.0627 2.0627 2.6168 2.6168 2.6681 2.6681 7.4243 7.4243 7.8485 7.8485 7.9738 7.9738 7.9961 7.9961 k = 0.0000 0.3085 0.2973 ( 4210 PWs) bands (ev): -6.6071 -6.6071 -6.6063 -6.6063 -5.9535 -5.9535 -4.9977 -4.9977 0.0257 0.0257 0.2556 0.2556 0.8107 0.8107 0.8228 0.8228 1.4206 1.4206 1.5964 1.5964 1.6660 1.6660 1.7776 1.7776 2.0548 2.0548 2.1042 2.1042 2.6190 2.6190 2.6687 2.6687 7.4545 7.4545 7.7992 7.7992 7.9198 7.9198 7.9321 7.9321 k = 0.0000 0.3158 0.2877 ( 4211 PWs) bands (ev): -6.6159 -6.6159 -6.6156 -6.6156 -5.8426 -5.8426 -5.1251 -5.1251 0.1200 0.1200 0.3307 0.3307 0.7109 0.7109 0.7581 0.7581 1.4558 1.4558 1.6144 1.6144 1.6304 1.6304 1.7682 1.7682 2.0941 2.0941 2.1355 2.1355 2.6242 2.6242 2.6676 2.6676 7.4901 7.4901 7.7558 7.7558 7.8699 7.8699 7.8765 7.8765 k = 0.0000 0.3232 0.2781 ( 4211 PWs) bands (ev): -6.6222 -6.6222 -6.6221 -6.6221 -5.7290 -5.7290 -5.2504 -5.2504 0.2157 0.2157 0.4054 0.4054 0.6101 0.6101 0.6918 0.6918 1.4861 1.4861 1.5966 1.5966 1.6394 1.6394 1.7486 1.7486 2.1281 2.1281 2.1563 2.1563 2.6318 2.6318 2.6641 2.6641 7.5308 7.5308 7.7147 7.7147 7.8263 7.8263 7.8359 7.8359 k = 0.0000 0.3306 0.2684 ( 4210 PWs) bands (ev): -6.6261 -6.6261 -6.6260 -6.6260 -5.6129 -5.6129 -5.3735 -5.3735 0.3126 0.3126 0.4792 0.4792 0.5100 0.5100 0.6229 0.6229 1.5135 1.5135 1.5672 1.5672 1.6666 1.6666 1.7234 1.7234 2.1523 2.1523 2.1663 2.1663 2.6409 2.6409 2.6582 2.6582 7.5757 7.5757 7.6707 7.6707 7.8005 7.8005 7.8084 7.8084 k = 0.0000 0.3379 0.2588 ( 4214 PWs) bands (ev): -6.6274 -6.6274 -6.6274 -6.6274 -5.4944 -5.4944 -5.4944 -5.4944 0.4108 0.4108 0.4108 0.4108 0.5519 0.5519 0.5519 0.5519 1.5399 1.5399 1.5399 1.5399 1.6953 1.6953 1.6953 1.6953 2.1650 2.1650 2.1650 2.1650 2.6501 2.6501 2.6501 2.6501 7.6233 7.6233 7.6233 7.6233 7.7956 7.7956 7.7956 7.7956 k = 0.0000 0.3379 0.2588 ( 4214 PWs) bands (ev): -6.6274 -6.6274 -6.6274 -6.6274 -5.4944 -5.4944 -5.4944 -5.4944 0.4108 0.4108 0.4108 0.4108 0.5519 0.5519 0.5519 0.5519 1.5399 1.5399 1.5399 1.5399 1.6953 1.6953 1.6953 1.6953 2.1650 2.1650 2.1650 2.1650 2.6501 2.6501 2.6501 2.6501 7.6233 7.6233 7.6233 7.6233 7.7956 7.7956 7.7956 7.7956 k = 0.0119 0.3379 0.2588 ( 4214 PWs) bands (ev): -6.6261 -6.6261 -6.6261 -6.6261 -5.4931 -5.4931 -5.4931 -5.4931 0.4093 0.4093 0.4093 0.4093 0.5502 0.5502 0.5504 0.5504 1.5258 1.5258 1.5264 1.5264 1.6888 1.6888 1.6890 1.6890 2.1691 2.1691 2.1691 2.1691 2.6619 2.6619 2.6623 2.6623 7.6256 7.6256 7.6257 7.6257 7.8038 7.8038 7.8038 7.8038 k = 0.0238 0.3379 0.2588 ( 4214 PWs) bands (ev): -6.6224 -6.6224 -6.6224 -6.6224 -5.4895 -5.4895 -5.4894 -5.4894 0.4047 0.4047 0.4048 0.4048 0.5452 0.5452 0.5455 0.5455 1.4864 1.4864 1.4875 1.4875 1.6707 1.6707 1.6710 1.6710 2.1796 2.1796 2.1796 2.1796 2.6963 2.6963 2.6970 2.6970 7.6327 7.6327 7.6328 7.6328 7.8283 7.8283 7.8283 7.8283 k = 0.0357 0.3379 0.2588 ( 4218 PWs) bands (ev): -6.6162 -6.6162 -6.6162 -6.6162 -5.4833 -5.4833 -5.4833 -5.4833 0.3962 0.3962 0.3962 0.3962 0.5367 0.5367 0.5372 0.5372 1.4279 1.4279 1.4293 1.4293 1.6429 1.6429 1.6431 1.6431 2.1935 2.1935 2.1935 2.1935 2.7494 2.7494 2.7504 2.7504 7.6445 7.6445 7.6448 7.6448 7.8685 7.8685 7.8685 7.8685 k = 0.0476 0.3379 0.2588 ( 4216 PWs) bands (ev): -6.6075 -6.6075 -6.6074 -6.6074 -5.4748 -5.4748 -5.4748 -5.4748 0.3822 0.3822 0.3822 0.3822 0.5248 0.5248 0.5254 0.5254 1.3579 1.3579 1.3596 1.3596 1.6070 1.6070 1.6072 1.6072 2.2086 2.2086 2.2086 2.2086 2.8164 2.8164 2.8176 2.8176 7.6612 7.6612 7.6616 7.6616 7.9236 7.9236 7.9237 7.9237 k = 0.0595 0.3379 0.2588 ( 4216 PWs) bands (ev): -6.5963 -6.5963 -6.5963 -6.5963 -5.4638 -5.4638 -5.4638 -5.4638 0.3603 0.3603 0.3604 0.3604 0.5094 0.5094 0.5102 0.5102 1.2836 1.2836 1.2855 1.2855 1.5644 1.5644 1.5644 1.5644 2.2238 2.2238 2.2240 2.2240 2.8923 2.8923 2.8937 2.8937 7.6825 7.6825 7.6830 7.6830 7.9927 7.9927 7.9928 7.9928 k = 0.0714 0.3379 0.2588 ( 4218 PWs) bands (ev): -6.5826 -6.5826 -6.5826 -6.5826 -5.4504 -5.4504 -5.4503 -5.4503 0.3274 0.3274 0.3277 0.3277 0.4910 0.4910 0.4919 0.4919 1.2110 1.2110 1.2131 1.2131 1.5163 1.5163 1.5165 1.5165 2.2392 2.2392 2.2395 2.2395 2.9733 2.9733 2.9747 2.9747 7.7082 7.7082 7.7088 7.7088 8.0747 8.0747 8.0749 8.0749 k = 0.0833 0.3379 0.2588 ( 4224 PWs) bands (ev): -6.5665 -6.5665 -6.5665 -6.5665 -5.4345 -5.4345 -5.4345 -5.4345 0.2803 0.2803 0.2808 0.2808 0.4700 0.4700 0.4709 0.4709 1.1447 1.1447 1.1469 1.1469 1.4646 1.4646 1.4650 1.4650 2.2549 2.2549 2.2552 2.2552 3.0562 3.0562 3.0578 3.0578 7.7378 7.7378 7.7385 7.7385 8.1685 8.1685 8.1688 8.1688 k = 0.0952 0.3379 0.2588 ( 4226 PWs) bands (ev): -6.5479 -6.5479 -6.5479 -6.5479 -5.4163 -5.4163 -5.4162 -5.4162 0.2173 0.2173 0.2179 0.2179 0.4461 0.4461 0.4470 0.4470 1.0877 1.0877 1.0900 1.0900 1.4115 1.4115 1.4121 1.4121 2.2711 2.2711 2.2715 2.2715 3.1389 3.1389 3.1405 3.1405 7.7709 7.7709 7.7717 7.7717 8.2727 8.2727 8.2730 8.2730 k = 0.1071 0.3379 0.2588 ( 4226 PWs) bands (ev): -6.5269 -6.5269 -6.5268 -6.5268 -5.3956 -5.3956 -5.3956 -5.3956 0.1382 0.1382 0.1390 0.1390 0.4179 0.4179 0.4188 0.4188 1.0413 1.0413 1.0436 1.0436 1.3592 1.3592 1.3600 1.3600 2.2880 2.2880 2.2886 2.2886 3.2196 3.2196 3.2214 3.2214 7.8068 7.8068 7.8077 7.8077 8.3857 8.3857 8.3862 8.3862 k = 0.1190 0.3379 0.2588 ( 4218 PWs) bands (ev): -6.5034 -6.5034 -6.5033 -6.5033 -5.3726 -5.3726 -5.3725 -5.3725 0.0449 0.0449 0.0457 0.0457 0.3835 0.3835 0.3844 0.3844 1.0050 1.0050 1.0073 1.0073 1.3102 1.3102 1.3113 1.3113 2.3058 2.3058 2.3065 2.3065 3.2973 3.2973 3.2992 3.2992 7.8451 7.8451 7.8461 7.8461 8.5058 8.5058 8.5064 8.5064 k = 0.1310 0.3379 0.2588 ( 4218 PWs) bands (ev): -6.4775 -6.4775 -6.4774 -6.4774 -5.3473 -5.3473 -5.3472 -5.3472 -0.0603 -0.0603 -0.0595 -0.0595 0.3409 0.3409 0.3419 0.3419 0.9778 0.9778 0.9800 0.9800 1.2667 1.2667 1.2680 1.2680 2.3246 2.3246 2.3254 2.3254 3.3710 3.3710 3.3730 3.3730 7.8850 7.8850 7.8861 7.8861 8.6306 8.6306 8.6313 8.6313 k = 0.1429 0.3379 0.2588 ( 4212 PWs) bands (ev): -6.4492 -6.4492 -6.4491 -6.4491 -5.3196 -5.3196 -5.3195 -5.3195 -0.1748 -0.1748 -0.1739 -0.1739 0.2886 0.2886 0.2896 0.2896 0.9582 0.9582 0.9603 0.9603 1.2303 1.2303 1.2319 1.2319 2.3445 2.3445 2.3454 2.3454 3.4401 3.4401 3.4421 3.4421 7.9260 7.9260 7.9272 7.9272 8.7571 8.7571 8.7579 8.7579 k = 0.1548 0.3379 0.2588 ( 4216 PWs) bands (ev): -6.4185 -6.4185 -6.4184 -6.4184 -5.2896 -5.2896 -5.2895 -5.2895 -0.2961 -0.2961 -0.2953 -0.2953 0.2257 0.2257 0.2267 0.2267 0.9451 0.9451 0.9471 0.9471 1.2020 1.2020 1.2037 1.2037 2.3655 2.3655 2.3665 2.3665 3.5041 3.5041 3.5062 3.5062 7.9675 7.9675 7.9687 7.9687 8.8798 8.8798 8.8808 8.8808 k = 0.1667 0.3379 0.2588 ( 4212 PWs) bands (ev): -6.3854 -6.3854 -6.3854 -6.3854 -5.2573 -5.2573 -5.2572 -5.2572 -0.4224 -0.4224 -0.4216 -0.4216 0.1521 0.1521 0.1532 0.1532 0.9376 0.9376 0.9396 0.9396 1.1817 1.1817 1.1836 1.1836 2.3876 2.3876 2.3888 2.3888 3.5627 3.5627 3.5649 3.5649 8.0088 8.0088 8.0100 8.0100 8.9868 8.9868 8.9882 8.9882 k = 0.1786 0.3379 0.2588 ( 4222 PWs) bands (ev): -6.3500 -6.3500 -6.3500 -6.3500 -5.2228 -5.2228 -5.2227 -5.2227 -0.5523 -0.5523 -0.5514 -0.5514 0.0687 0.0687 0.0698 0.0698 0.9349 0.9349 0.9368 0.9368 1.1688 1.1688 1.1709 1.1709 2.4109 2.4109 2.4122 2.4122 3.6157 3.6157 3.6180 3.6180 8.0493 8.0493 8.0505 8.0505 9.0533 9.0533 9.0549 9.0549 k = 0.1905 0.3379 0.2588 ( 4218 PWs) bands (ev): -6.3123 -6.3123 -6.3122 -6.3122 -5.1861 -5.1861 -5.1860 -5.1860 -0.6844 -0.6844 -0.6835 -0.6835 -0.0233 -0.0233 -0.0223 -0.0223 0.9364 0.9364 0.9382 0.9382 1.1623 1.1623 1.1646 1.1646 2.4354 2.4354 2.4368 2.4368 3.6630 3.6630 3.6654 3.6654 8.0883 8.0883 8.0895 8.0895 9.0660 9.0660 9.0675 9.0675 k = 0.2024 0.3379 0.2588 ( 4216 PWs) bands (ev): -6.2723 -6.2723 -6.2722 -6.2722 -5.1473 -5.1473 -5.1471 -5.1471 -0.8178 -0.8178 -0.8170 -0.8170 -0.1226 -0.1226 -0.1216 -0.1216 0.9416 0.9416 0.9434 0.9434 1.1612 1.1612 1.1635 1.1635 2.4612 2.4612 2.4627 2.4627 3.7046 3.7046 3.7071 3.7071 8.1251 8.1251 8.1262 8.1262 9.0381 9.0381 9.0395 9.0395 k = 0.2143 0.3379 0.2588 ( 4216 PWs) bands (ev): -6.2300 -6.2300 -6.2299 -6.2299 -5.1063 -5.1063 -5.1062 -5.1062 -0.9520 -0.9520 -0.9512 -0.9512 -0.2278 -0.2278 -0.2268 -0.2268 0.9498 0.9498 0.9516 0.9516 1.1643 1.1643 1.1667 1.1667 2.4880 2.4880 2.4897 2.4897 3.7405 3.7405 3.7431 3.7431 8.1586 8.1586 8.1597 8.1597 8.9844 8.9844 8.9856 8.9856 k = 0.2262 0.3379 0.2588 ( 4214 PWs) bands (ev): -6.1855 -6.1855 -6.1855 -6.1855 -5.0634 -5.0634 -5.0632 -5.0632 -1.0861 -1.0861 -1.0853 -1.0853 -0.3376 -0.3376 -0.3367 -0.3367 0.9606 0.9606 0.9624 0.9624 1.1709 1.1709 1.1734 1.1734 2.5161 2.5161 2.5179 2.5179 3.7708 3.7708 3.7735 3.7735 8.1876 8.1876 8.1886 8.1886 8.9152 8.9152 8.9163 8.9163 k = 0.2381 0.3379 0.2588 ( 4212 PWs) bands (ev): -6.1389 -6.1389 -6.1388 -6.1388 -5.0185 -5.0185 -5.0183 -5.0183 -1.2197 -1.2197 -1.2189 -1.2189 -0.4510 -0.4510 -0.4501 -0.4501 0.9736 0.9736 0.9753 0.9753 1.1803 1.1803 1.1829 1.1829 2.5453 2.5453 2.5472 2.5472 3.7957 3.7957 3.7985 3.7985 8.2105 8.2105 8.2114 8.2114 8.8376 8.8376 8.8385 8.8385 k = 0.2500 0.3379 0.2588 ( 4212 PWs) bands (ev): -6.0902 -6.0902 -6.0901 -6.0901 -4.9718 -4.9718 -4.9716 -4.9716 -1.3523 -1.3523 -1.3515 -1.3515 -0.5670 -0.5670 -0.5661 -0.5661 0.9883 0.9883 0.9901 0.9901 1.1919 1.1919 1.1945 1.1945 2.5756 2.5756 2.5776 2.5776 3.8153 3.8153 3.8181 3.8181 8.2254 8.2254 8.2261 8.2261 8.7560 8.7560 8.7568 8.7568 k = 0.2619 0.3379 0.2588 ( 4216 PWs) bands (ev): -6.0394 -6.0394 -6.0393 -6.0393 -4.9234 -4.9234 -4.9231 -4.9231 -1.4836 -1.4836 -1.4828 -1.4828 -0.6849 -0.6849 -0.6841 -0.6841 1.0045 1.0045 1.0063 1.0063 1.2052 1.2052 1.2079 1.2079 2.6070 2.6070 2.6091 2.6091 3.8297 3.8297 3.8325 3.8325 8.2302 8.2302 8.2306 8.2306 8.6734 8.6734 8.6741 8.6741 k = 0.2738 0.3379 0.2588 ( 4218 PWs) bands (ev): -5.9866 -5.9866 -5.9865 -5.9865 -4.8734 -4.8734 -4.8731 -4.8731 -1.6130 -1.6130 -1.6122 -1.6122 -0.8041 -0.8041 -0.8032 -0.8032 1.0218 1.0218 1.0236 1.0236 1.2197 1.2197 1.2225 1.2225 2.6395 2.6395 2.6417 2.6417 3.8391 3.8391 3.8421 3.8421 8.2232 8.2232 8.2232 8.2232 8.5917 8.5917 8.5923 8.5923 k = 0.2857 0.3379 0.2588 ( 4218 PWs) bands (ev): -5.9319 -5.9319 -5.9318 -5.9318 -4.8219 -4.8219 -4.8216 -4.8216 -1.7403 -1.7403 -1.7394 -1.7394 -0.9239 -0.9239 -0.9231 -0.9231 1.0399 1.0399 1.0417 1.0417 1.2353 1.2353 1.2382 1.2382 2.6730 2.6730 2.6753 2.6753 3.8439 3.8439 3.8469 3.8469 8.2031 8.2031 8.2033 8.2033 8.5120 8.5120 8.5125 8.5125 k = 0.2976 0.3379 0.2588 ( 4216 PWs) bands (ev): -5.8755 -5.8755 -5.8754 -5.8754 -4.7692 -4.7692 -4.7689 -4.7689 -1.8649 -1.8649 -1.8641 -1.8641 -1.0439 -1.0439 -1.0431 -1.0431 1.0587 1.0587 1.0605 1.0605 1.2516 1.2516 1.2546 1.2546 2.7074 2.7074 2.7099 2.7099 3.8441 3.8441 3.8472 3.8472 8.1708 8.1708 8.1714 8.1714 8.4350 8.4350 8.4354 8.4354 k = 0.3095 0.3379 0.2588 ( 4216 PWs) bands (ev): -5.8174 -5.8174 -5.8172 -5.8172 -4.7156 -4.7156 -4.7152 -4.7152 -1.9865 -1.9865 -1.9856 -1.9856 -1.1637 -1.1637 -1.1629 -1.1629 1.0778 1.0778 1.0796 1.0796 1.2683 1.2683 1.2713 1.2713 2.7428 2.7428 2.7454 2.7454 3.8401 3.8401 3.8433 3.8433 8.1284 8.1284 8.1293 8.1293 8.3608 8.3608 8.3612 8.3612 k = 0.3214 0.3379 0.2588 ( 4220 PWs) bands (ev): -5.7577 -5.7577 -5.7576 -5.7576 -4.6613 -4.6613 -4.6609 -4.6609 -2.1046 -2.1046 -2.1037 -2.1037 -1.2829 -1.2829 -1.2821 -1.2821 1.0970 1.0970 1.0988 1.0988 1.2852 1.2852 1.2883 1.2883 2.7791 2.7791 2.7818 2.7818 3.8320 3.8320 3.8353 3.8353 8.0788 8.0788 8.0799 8.0799 8.2895 8.2895 8.2898 8.2898 k = 0.3333 0.3379 0.2588 ( 4222 PWs) bands (ev): -5.6967 -5.6967 -5.6965 -5.6965 -4.6067 -4.6067 -4.6062 -4.6062 -2.2186 -2.2186 -2.2176 -2.2176 -1.4012 -1.4012 -1.4004 -1.4004 1.1162 1.1162 1.1180 1.1180 1.3021 1.3021 1.3053 1.3053 2.8163 2.8163 2.8190 2.8190 3.8202 3.8202 3.8234 3.8234 8.0250 8.0250 8.0263 8.0263 8.2212 8.2212 8.2215 8.2215 k = 0.3452 0.3379 0.2588 ( 4220 PWs) bands (ev): -5.6345 -5.6345 -5.6344 -5.6344 -4.5523 -4.5523 -4.5518 -4.5518 -2.3278 -2.3278 -2.3268 -2.3268 -1.5182 -1.5182 -1.5174 -1.5174 1.1350 1.1350 1.1369 1.1369 1.3188 1.3188 1.3220 1.3220 2.8542 2.8542 2.8570 2.8570 3.8048 3.8048 3.8081 3.8081 7.9695 7.9695 7.9709 7.9709 8.1558 8.1558 8.1561 8.1561 k = 0.3571 0.3379 0.2588 ( 4214 PWs) bands (ev): -5.5715 -5.5715 -5.5713 -5.5713 -4.4987 -4.4987 -4.4981 -4.4981 -2.4314 -2.4314 -2.4304 -2.4304 -1.6336 -1.6336 -1.6328 -1.6328 1.1535 1.1535 1.1554 1.1554 1.3351 1.3351 1.3384 1.3384 2.8928 2.8928 2.8958 2.8958 3.7861 3.7861 3.7895 3.7895 7.9143 7.9143 7.9158 7.9158 8.0937 8.0937 8.0939 8.0939 k = 0.3690 0.3379 0.2588 ( 4212 PWs) bands (ev): -5.5078 -5.5078 -5.5076 -5.5076 -4.4466 -4.4466 -4.4460 -4.4460 -2.5286 -2.5286 -2.5275 -2.5275 -1.7471 -1.7471 -1.7463 -1.7463 1.1713 1.1713 1.1732 1.1732 1.3507 1.3507 1.3541 1.3541 2.9322 2.9322 2.9352 2.9352 3.7643 3.7643 3.7678 3.7678 7.8607 7.8607 7.8623 7.8623 8.0350 8.0350 8.0353 8.0353 k = 0.3810 0.3379 0.2588 ( 4208 PWs) bands (ev): -5.4440 -5.4440 -5.4438 -5.4438 -4.3969 -4.3969 -4.3962 -4.3962 -2.6181 -2.6181 -2.6169 -2.6169 -1.8583 -1.8583 -1.8576 -1.8576 1.1882 1.1882 1.1902 1.1902 1.3657 1.3657 1.3691 1.3691 2.9721 2.9721 2.9752 2.9752 3.7398 3.7398 3.7432 3.7432 7.8099 7.8099 7.8114 7.8114 7.9803 7.9803 7.9806 7.9806 k = 0.3929 0.3379 0.2588 ( 4210 PWs) bands (ev): -5.3805 -5.3805 -5.3802 -5.3802 -4.3506 -4.3506 -4.3499 -4.3499 -2.6986 -2.6986 -2.6973 -2.6973 -1.9670 -1.9670 -1.9662 -1.9662 1.2041 1.2041 1.2061 1.2061 1.3797 1.3797 1.3832 1.3832 3.0126 3.0126 3.0158 3.0158 3.7126 3.7126 3.7161 3.7161 7.7624 7.7624 7.7640 7.7640 7.9297 7.9297 7.9300 7.9300 k = 0.4048 0.3379 0.2588 ( 4214 PWs) bands (ev): -5.3179 -5.3179 -5.3176 -5.3176 -4.3091 -4.3091 -4.3083 -4.3083 -2.7685 -2.7685 -2.7672 -2.7672 -2.0727 -2.0727 -2.0719 -2.0719 1.2189 1.2189 1.2209 1.2209 1.3926 1.3926 1.3962 1.3962 3.0535 3.0535 3.0568 3.0568 3.6831 3.6831 3.6866 3.6866 7.7190 7.7190 7.7206 7.7206 7.8835 7.8835 7.8838 7.8838 k = 0.4167 0.3379 0.2588 ( 4204 PWs) bands (ev): -5.2570 -5.2570 -5.2567 -5.2567 -4.2734 -4.2734 -4.2725 -4.2725 -2.8262 -2.8262 -2.8248 -2.8248 -2.1748 -2.1748 -2.1740 -2.1740 1.2323 1.2323 1.2343 1.2343 1.4044 1.4044 1.4080 1.4080 3.0948 3.0948 3.0981 3.0981 3.6515 3.6515 3.6551 3.6551 7.6800 7.6800 7.6816 7.6816 7.8422 7.8422 7.8425 7.8425 k = 0.4286 0.3379 0.2588 ( 4198 PWs) bands (ev): -5.1988 -5.1988 -5.1985 -5.1985 -4.2446 -4.2446 -4.2437 -4.2437 -2.8700 -2.8700 -2.8686 -2.8686 -2.2729 -2.2729 -2.2720 -2.2720 1.2443 1.2443 1.2463 1.2463 1.4149 1.4149 1.4185 1.4185 3.1363 3.1363 3.1397 3.1397 3.6181 3.6181 3.6217 3.6217 7.6457 7.6457 7.6473 7.6473 7.8059 7.8059 7.8061 7.8061 k = 0.4405 0.3379 0.2588 ( 4200 PWs) bands (ev): -5.1447 -5.1447 -5.1444 -5.1444 -4.2235 -4.2235 -4.2225 -4.2225 -2.8988 -2.8988 -2.8973 -2.8973 -2.3660 -2.3660 -2.3652 -2.3652 1.2547 1.2547 1.2567 1.2567 1.4239 1.4239 1.4276 1.4276 3.1780 3.1780 3.1815 3.1815 3.5830 3.5830 3.5866 3.5866 7.6163 7.6163 7.6180 7.6180 7.7747 7.7747 7.7750 7.7750 k = 0.4524 0.3379 0.2588 ( 4202 PWs) bands (ev): -5.0962 -5.0962 -5.0959 -5.0959 -4.2099 -4.2099 -4.2089 -4.2089 -2.9121 -2.9121 -2.9106 -2.9106 -2.4531 -2.4531 -2.4523 -2.4523 1.2633 1.2633 1.2653 1.2653 1.4314 1.4314 1.4352 1.4352 3.2198 3.2198 3.2233 3.2233 3.5465 3.5465 3.5501 3.5501 7.5920 7.5920 7.5937 7.5937 7.7490 7.7490 7.7493 7.7493 k = 0.4643 0.3379 0.2588 ( 4202 PWs) bands (ev): -5.0552 -5.0552 -5.0548 -5.0548 -4.2027 -4.2027 -4.2017 -4.2017 -2.9109 -2.9109 -2.9093 -2.9093 -2.5324 -2.5324 -2.5316 -2.5316 1.2701 1.2701 1.2722 1.2722 1.4373 1.4373 1.4411 1.4411 3.2613 3.2613 3.2649 3.2649 3.5089 3.5089 3.5126 3.5126 7.5730 7.5730 7.5747 7.5747 7.7289 7.7289 7.7292 7.7292 k = 0.4762 0.3379 0.2588 ( 4198 PWs) bands (ev): -5.0238 -5.0238 -5.0234 -5.0234 -4.2001 -4.2001 -4.1991 -4.1991 -2.8981 -2.8981 -2.8965 -2.8965 -2.6006 -2.6006 -2.5998 -2.5998 1.2751 1.2751 1.2771 1.2771 1.4416 1.4416 1.4454 1.4454 3.3024 3.3024 3.3060 3.3060 3.4707 3.4707 3.4743 3.4743 7.5594 7.5594 7.5611 7.5611 7.7144 7.7144 7.7147 7.7147 k = 0.4881 0.3379 0.2588 ( 4192 PWs) bands (ev): -5.0039 -5.0039 -5.0035 -5.0035 -4.1998 -4.1998 -4.1987 -4.1987 -2.8807 -2.8807 -2.8790 -2.8790 -2.6510 -2.6510 -2.6503 -2.6503 1.2781 1.2781 1.2801 1.2801 1.4442 1.4442 1.4480 1.4480 3.3417 3.3417 3.3454 3.3454 3.4331 3.4331 3.4366 3.4366 7.5512 7.5512 7.5529 7.5529 7.7057 7.7057 7.7060 7.7060 k = 0.5000 0.3379 0.2588 ( 4188 PWs) bands (ev): -4.9971 -4.9971 -4.9967 -4.9967 -4.1999 -4.1999 -4.1988 -4.1988 -2.8717 -2.8717 -2.8700 -2.8700 -2.6710 -2.6710 -2.6703 -2.6703 1.2791 1.2791 1.2811 1.2811 1.4451 1.4451 1.4489 1.4489 3.3673 3.3673 3.3712 3.3712 3.4080 3.4080 3.4114 3.4114 7.5485 7.5485 7.5502 7.5502 7.7028 7.7028 7.7031 7.7031 k = 0.5000 0.3379 0.2588 ( 4188 PWs) bands (ev): -4.9971 -4.9971 -4.9967 -4.9967 -4.1999 -4.1999 -4.1988 -4.1988 -2.8717 -2.8717 -2.8700 -2.8700 -2.6710 -2.6710 -2.6703 -2.6703 1.2791 1.2791 1.2811 1.2811 1.4451 1.4451 1.4489 1.4489 3.3673 3.3673 3.3712 3.3712 3.4080 3.4080 3.4114 3.4114 7.5485 7.5485 7.5502 7.5502 7.7028 7.7028 7.7031 7.7031 k = 0.5000 0.3453 0.2492 ( 4192 PWs) bands (ev): -4.9968 -4.9968 -4.9964 -4.9964 -4.2014 -4.2014 -4.2004 -4.2004 -2.9017 -2.9017 -2.9003 -2.9003 -2.6346 -2.6346 -2.6342 -2.6342 1.2669 1.2669 1.2686 1.2686 1.4554 1.4554 1.4588 1.4588 3.3633 3.3633 3.3671 3.3671 3.4023 3.4023 3.4057 3.4057 7.5312 7.5312 7.5327 7.5327 7.7253 7.7253 7.7254 7.7254 k = 0.5000 0.3527 0.2395 ( 4192 PWs) bands (ev): -4.9962 -4.9962 -4.9958 -4.9958 -4.2061 -4.2061 -4.2050 -4.2050 -2.9611 -2.9611 -2.9599 -2.9599 -2.5565 -2.5565 -2.5564 -2.5564 1.2365 1.2365 1.2375 1.2375 1.4799 1.4799 1.4827 1.4827 3.3513 3.3513 3.3550 3.3550 3.3856 3.3856 3.3889 3.3889 7.4955 7.4955 7.4969 7.4969 7.7764 7.7764 7.7764 7.7764 k = 0.5000 0.3601 0.2299 ( 4196 PWs) bands (ev): -4.9953 -4.9953 -4.9948 -4.9948 -4.2138 -4.2138 -4.2127 -4.2127 -3.0239 -3.0239 -3.0228 -3.0228 -2.4628 -2.4628 -2.4628 -2.4628 1.1962 1.1962 1.1967 1.1967 1.5097 1.5097 1.5119 1.5119 3.3311 3.3311 3.3344 3.3344 3.3585 3.3585 3.3613 3.3613 7.4573 7.4573 7.4586 7.4586 7.8401 7.8401 7.8401 7.8401 k = 0.5000 0.3674 0.2203 ( 4198 PWs) bands (ev): -4.9943 -4.9943 -4.9939 -4.9939 -4.2245 -4.2245 -4.2234 -4.2234 -3.0826 -3.0826 -3.0816 -3.0816 -2.3609 -2.3609 -2.3608 -2.3608 1.1506 1.1506 1.1508 1.1508 1.5403 1.5403 1.5422 1.5422 3.3018 3.3018 3.3038 3.3038 3.3229 3.3229 3.3243 3.3243 7.4221 7.4221 7.4235 7.4235 7.9112 7.9112 7.9113 7.9113 k = 0.5000 0.3748 0.2107 ( 4194 PWs) bands (ev): -4.9936 -4.9936 -4.9932 -4.9932 -4.2379 -4.2379 -4.2368 -4.2368 -3.1345 -3.1345 -3.1336 -3.1336 -2.2530 -2.2530 -2.2529 -2.2529 1.1017 1.1017 1.1018 1.1018 1.5698 1.5698 1.5713 1.5713 3.2599 3.2599 3.2605 3.2605 3.2815 3.2815 3.2827 3.2827 7.3920 7.3920 7.3934 7.3934 7.9880 7.9880 7.9880 7.9880 k = 0.5000 0.3822 0.2010 ( 4192 PWs) bands (ev): -4.9937 -4.9937 -4.9933 -4.9933 -4.2535 -4.2535 -4.2524 -4.2524 -3.1787 -3.1787 -3.1777 -3.1777 -2.1405 -2.1405 -2.1403 -2.1403 1.0506 1.0506 1.0509 1.0509 1.5970 1.5970 1.5982 1.5982 3.2028 3.2028 3.2049 3.2049 3.2360 3.2360 3.2387 3.2387 7.3679 7.3679 7.3694 7.3694 8.0695 8.0695 8.0695 8.0695 k = 0.5000 0.3895 0.1914 ( 4190 PWs) bands (ev): -4.9952 -4.9952 -4.9948 -4.9948 -4.2707 -4.2707 -4.2696 -4.2696 -3.2144 -3.2144 -3.2135 -3.2135 -2.0240 -2.0240 -2.0238 -2.0238 0.9980 0.9980 0.9985 0.9985 1.6215 1.6215 1.6225 1.6225 3.1352 3.1352 3.1377 3.1377 3.1859 3.1859 3.1891 3.1891 7.3506 7.3506 7.3520 7.3520 8.1553 8.1553 8.1554 8.1554 k = 0.5000 0.3969 0.1818 ( 4188 PWs) bands (ev): -4.9988 -4.9988 -4.9984 -4.9984 -4.2885 -4.2885 -4.2873 -4.2873 -3.2417 -3.2417 -3.2408 -3.2408 -1.9040 -1.9040 -1.9038 -1.9038 0.9444 0.9444 0.9450 0.9450 1.6429 1.6429 1.6436 1.6436 3.0588 3.0588 3.0613 3.0613 3.1298 3.1298 3.1331 3.1331 7.3403 7.3403 7.3418 7.3418 8.2454 8.2454 8.2455 8.2455 k = 0.5000 0.4043 0.1722 ( 4186 PWs) bands (ev): -5.0054 -5.0054 -5.0049 -5.0049 -4.3054 -4.3054 -4.3043 -4.3043 -3.2606 -3.2606 -3.2597 -3.2597 -1.7808 -1.7808 -1.7806 -1.7806 0.8901 0.8901 0.8908 0.8908 1.6608 1.6608 1.6613 1.6613 2.9747 2.9747 2.9770 2.9770 3.0676 3.0676 3.0709 3.0709 7.3374 7.3374 7.3389 7.3389 8.3393 8.3393 8.3395 8.3395 k = 0.5000 0.4043 0.1722 ( 4186 PWs) bands (ev): -5.0054 -5.0054 -5.0049 -5.0049 -4.3054 -4.3054 -4.3043 -4.3043 -3.2606 -3.2606 -3.2597 -3.2597 -1.7808 -1.7808 -1.7806 -1.7806 0.8901 0.8901 0.8908 0.8908 1.6608 1.6608 1.6613 1.6613 2.9747 2.9747 2.9770 2.9770 3.0676 3.0676 3.0709 3.0709 7.3374 7.3374 7.3389 7.3389 8.3393 8.3393 8.3395 8.3395 k = 0.5000 0.4014 0.1609 ( 4192 PWs) bands (ev): -5.0178 -5.0178 -5.0174 -5.0174 -4.3018 -4.3018 -4.3007 -4.3007 -3.2727 -3.2727 -3.2718 -3.2718 -1.7059 -1.7059 -1.7057 -1.7057 0.8402 0.8402 0.8410 0.8410 1.6855 1.6855 1.6858 1.6858 2.9083 2.9083 2.9099 2.9099 3.0407 3.0407 3.0434 3.0434 7.3472 7.3472 7.3488 7.3488 8.3932 8.3932 8.3935 8.3935 k = 0.5000 0.3985 0.1497 ( 4200 PWs) bands (ev): -5.0355 -5.0355 -5.0351 -5.0351 -4.2956 -4.2956 -4.2946 -4.2946 -3.2760 -3.2760 -3.2752 -3.2752 -1.6288 -1.6288 -1.6286 -1.6286 0.7815 0.7815 0.7823 0.7823 1.7103 1.7103 1.7105 1.7105 2.8336 2.8336 2.8347 2.8347 3.0157 3.0157 3.0181 3.0181 7.3625 7.3625 7.3643 7.3643 8.4579 8.4579 8.4582 8.4582 k = 0.5000 0.3956 0.1384 ( 4202 PWs) bands (ev): -5.0571 -5.0571 -5.0567 -5.0567 -4.2889 -4.2889 -4.2879 -4.2879 -3.2698 -3.2698 -3.2690 -3.2690 -1.5498 -1.5498 -1.5495 -1.5495 0.7145 0.7145 0.7153 0.7153 1.7357 1.7357 1.7357 1.7357 2.7529 2.7529 2.7535 2.7535 2.9908 2.9908 2.9929 2.9929 7.3825 7.3825 7.3844 7.3844 8.5334 8.5334 8.5339 8.5339 k = 0.5000 0.3928 0.1271 ( 4212 PWs) bands (ev): -5.0814 -5.0814 -5.0810 -5.0810 -4.2831 -4.2831 -4.2822 -4.2822 -3.2537 -3.2537 -3.2530 -3.2530 -1.4690 -1.4690 -1.4687 -1.4687 0.6400 0.6400 0.6409 0.6409 1.7617 1.7617 1.7618 1.7618 2.6671 2.6671 2.6673 2.6673 2.9653 2.9653 2.9673 2.9673 7.4065 7.4065 7.4084 7.4084 8.6194 8.6194 8.6199 8.6199 k = 0.5000 0.3899 0.1159 ( 4220 PWs) bands (ev): -5.1074 -5.1074 -5.1070 -5.1070 -4.2795 -4.2795 -4.2786 -4.2786 -3.2276 -3.2276 -3.2269 -3.2269 -1.3868 -1.3868 -1.3865 -1.3865 0.5591 0.5591 0.5600 0.5600 1.7883 1.7883 1.7887 1.7887 2.5769 2.5769 2.5770 2.5770 2.9391 2.9391 2.9410 2.9410 7.4339 7.4339 7.4359 7.4359 8.7151 8.7151 8.7155 8.7155 k = 0.5000 0.3870 0.1046 ( 4218 PWs) bands (ev): -5.1342 -5.1342 -5.1338 -5.1338 -4.2786 -4.2786 -4.2778 -4.2778 -3.1917 -3.1917 -3.1910 -3.1910 -1.3034 -1.3034 -1.3031 -1.3031 0.4727 0.4727 0.4736 0.4736 1.8156 1.8156 1.8163 1.8163 2.4827 2.4827 2.4832 2.4832 2.9121 2.9121 2.9140 2.9140 7.4643 7.4643 7.4664 7.4664 8.8191 8.8191 8.8195 8.8195 k = 0.5000 0.3841 0.0934 ( 4214 PWs) bands (ev): -5.1611 -5.1611 -5.1609 -5.1609 -4.2806 -4.2806 -4.2799 -4.2799 -3.1465 -3.1465 -3.1458 -3.1458 -1.2193 -1.2193 -1.2189 -1.2189 0.3822 0.3822 0.3831 0.3831 1.8431 1.8431 1.8442 1.8442 2.3855 2.3855 2.3865 2.3865 2.8844 2.8844 2.8863 2.8863 7.4976 7.4976 7.4998 7.4998 8.9294 8.9294 8.9297 8.9297 k = 0.5000 0.3812 0.0821 ( 4224 PWs) bands (ev): -5.1878 -5.1878 -5.1875 -5.1875 -4.2853 -4.2853 -4.2846 -4.2846 -3.0928 -3.0928 -3.0922 -3.0922 -1.1352 -1.1352 -1.1348 -1.1348 0.2888 0.2888 0.2897 0.2897 1.8702 1.8702 1.8719 1.8719 2.2861 2.2861 2.2877 2.2877 2.8560 2.8560 2.8579 2.8579 7.5337 7.5337 7.5359 7.5359 9.0429 9.0429 9.0431 9.0431 k = 0.5000 0.3783 0.0709 ( 4226 PWs) bands (ev): -5.2138 -5.2138 -5.2135 -5.2135 -4.2922 -4.2922 -4.2916 -4.2916 -3.0315 -3.0315 -3.0310 -3.0310 -1.0520 -1.0520 -1.0516 -1.0516 0.1944 0.1944 0.1953 0.1953 1.8951 1.8951 1.8981 1.8981 2.1861 2.1861 2.1889 2.1889 2.8270 2.8270 2.8289 2.8289 7.5725 7.5725 7.5747 7.5747 9.1540 9.1540 9.1540 9.1540 k = 0.5000 0.3754 0.0596 ( 4224 PWs) bands (ev): -5.2387 -5.2387 -5.2385 -5.2385 -4.3009 -4.3009 -4.3004 -4.3004 -2.9635 -2.9635 -2.9630 -2.9630 -0.9714 -0.9714 -0.9710 -0.9710 0.1012 0.1012 0.1021 0.1021 1.9119 1.9119 1.9173 1.9173 2.0912 2.0912 2.0965 2.0965 2.7975 2.7975 2.7994 2.7994 7.6141 7.6141 7.6163 7.6163 9.2529 9.2529 9.2531 9.2531 k = 0.5000 0.3726 0.0484 ( 4226 PWs) bands (ev): -5.2624 -5.2624 -5.2622 -5.2622 -4.3108 -4.3108 -4.3103 -4.3103 -2.8896 -2.8896 -2.8891 -2.8891 -0.8963 -0.8963 -0.8959 -0.8959 0.0127 0.0127 0.0136 0.0136 1.8948 1.8948 1.9026 1.9026 2.0286 2.0286 2.0363 2.0363 2.7676 2.7676 2.7696 2.7696 7.6585 7.6585 7.6608 7.6608 9.3238 9.3238 9.3242 9.3242 k = 0.5000 0.3697 0.0371 ( 4220 PWs) bands (ev): -5.2846 -5.2846 -5.2844 -5.2844 -4.3214 -4.3214 -4.3209 -4.3209 -2.8108 -2.8108 -2.8103 -2.8103 -0.8315 -0.8315 -0.8312 -0.8312 -0.0655 -0.0655 -0.0647 -0.0647 1.8188 1.8188 1.8242 1.8242 2.0283 2.0283 2.0336 2.0336 2.7373 2.7373 2.7393 2.7393 7.7059 7.7059 7.7082 7.7082 9.3494 9.3494 9.3501 9.3501 k = 0.5000 0.3668 0.0259 ( 4222 PWs) bands (ev): -5.3053 -5.3053 -5.3051 -5.3051 -4.3322 -4.3322 -4.3318 -4.3318 -2.7277 -2.7277 -2.7272 -2.7272 -0.7856 -0.7856 -0.7854 -0.7854 -0.1244 -0.1244 -0.1237 -0.1237 1.7177 1.7177 1.7213 1.7213 2.0515 2.0515 2.0550 2.0550 2.7067 2.7067 2.7088 2.7088 7.7562 7.7562 7.7586 7.7586 9.3268 9.3268 9.3276 9.3276 k = 0.5000 0.3639 0.0146 ( 4228 PWs) bands (ev): -5.3242 -5.3242 -5.3240 -5.3240 -4.3429 -4.3429 -4.3426 -4.3426 -2.6412 -2.6412 -2.6407 -2.6407 -0.7696 -0.7696 -0.7696 -0.7696 -0.1523 -0.1523 -0.1518 -0.1518 1.6094 1.6094 1.6120 1.6120 2.0801 2.0801 2.0826 2.0826 2.6758 2.6758 2.6780 2.6780 7.8095 7.8095 7.8119 7.8119 9.2701 9.2701 9.2708 9.2708 k = 0.5000 0.3610 0.0034 ( 4230 PWs) bands (ev): -5.3414 -5.3414 -5.3412 -5.3412 -4.3532 -4.3532 -4.3529 -4.3529 -2.5520 -2.5520 -2.5515 -2.5515 -0.7908 -0.7908 -0.7905 -0.7905 -0.1418 -0.1418 -0.1416 -0.1416 1.4983 1.4983 1.5004 1.5004 2.1105 2.1105 2.1123 2.1123 2.6449 2.6449 2.6472 2.6472 7.8658 7.8658 7.8683 7.8683 9.1943 9.1943 9.1948 9.1948 k = 0.5000 0.3581-0.0079 ( 4234 PWs) bands (ev): -5.3566 -5.3566 -5.3565 -5.3565 -4.3628 -4.3628 -4.3625 -4.3625 -2.4610 -2.4610 -2.4605 -2.4605 -0.8440 -0.8440 -0.8435 -0.8435 -0.0971 -0.0971 -0.0970 -0.0970 1.3859 1.3859 1.3877 1.3877 2.1416 2.1416 2.1429 2.1429 2.6139 2.6139 2.6163 2.6163 7.9250 7.9250 7.9277 7.9277 9.1090 9.1090 9.1093 9.1093 k = 0.5000 0.3553-0.0191 ( 4230 PWs) bands (ev): -5.3700 -5.3700 -5.3698 -5.3698 -4.3715 -4.3715 -4.3712 -4.3712 -2.3693 -2.3693 -2.3687 -2.3687 -0.9178 -0.9178 -0.9171 -0.9171 -0.0290 -0.0290 -0.0288 -0.0288 1.2732 1.2732 1.2747 1.2747 2.1728 2.1728 2.1738 2.1738 2.5829 2.5829 2.5856 2.5856 7.9870 7.9870 7.9898 7.9898 9.0195 9.0195 9.0197 9.0197 k = 0.5000 0.3524-0.0304 ( 4224 PWs) bands (ev): -5.3813 -5.3813 -5.3812 -5.3812 -4.3791 -4.3791 -4.3788 -4.3788 -2.2782 -2.2782 -2.2775 -2.2775 -1.0018 -1.0018 -1.0008 -1.0008 0.0534 0.0534 0.0538 0.0538 1.1608 1.1608 1.1621 1.1621 2.2039 2.2039 2.2045 2.2045 2.5523 2.5523 2.5552 2.5552 8.0515 8.0515 8.0546 8.0546 8.9291 8.9291 8.9292 8.9292 k = 0.5000 0.3495-0.0416 ( 4226 PWs) bands (ev): -5.3907 -5.3907 -5.3905 -5.3905 -4.3855 -4.3855 -4.3852 -4.3852 -2.1898 -2.1898 -2.1890 -2.1890 -1.0884 -1.0884 -1.0874 -1.0874 0.1441 0.1441 0.1445 0.1445 1.0493 1.0493 1.0505 1.0505 2.2345 2.2345 2.2346 2.2346 2.5221 2.5221 2.5254 2.5254 8.1178 8.1178 8.1213 8.1213 8.8397 8.8397 8.8402 8.8402 k = 0.5000 0.3466-0.0529 ( 4224 PWs) bands (ev): -5.3980 -5.3980 -5.3978 -5.3978 -4.3905 -4.3905 -4.3903 -4.3903 -2.1075 -2.1075 -2.1065 -2.1065 -1.1714 -1.1714 -1.1701 -1.1701 0.2388 0.2388 0.2393 0.2393 0.9403 0.9403 0.9413 0.9413 2.2634 2.2634 2.2638 2.2638 2.4932 2.4932 2.4969 2.4969 8.1848 8.1848 8.1888 8.1888 8.7537 8.7537 8.7548 8.7548 k = 0.5000 0.3437-0.0641 ( 4228 PWs) bands (ev): -5.4032 -5.4032 -5.4031 -5.4031 -4.3942 -4.3942 -4.3939 -4.3939 -2.0370 -2.0370 -2.0358 -2.0358 -1.2434 -1.2434 -1.2419 -1.2419 0.3333 0.3333 0.3339 0.3339 0.8363 0.8363 0.8373 0.8373 2.2894 2.2894 2.2905 2.2905 2.4667 2.4667 2.4712 2.4712 8.2494 8.2494 8.2543 8.2543 8.6747 8.6747 8.6767 8.6767 k = 0.5000 0.3408-0.0754 ( 4232 PWs) bands (ev): -5.4063 -5.4063 -5.4062 -5.4062 -4.3964 -4.3964 -4.3962 -4.3962 -1.9871 -1.9871 -1.9858 -1.9858 -1.2945 -1.2945 -1.2928 -1.2928 0.4180 0.4180 0.4186 0.4186 0.7463 0.7463 0.7471 0.7471 2.3094 2.3094 2.3115 2.3115 2.4459 2.4459 2.4512 2.4512 8.3036 8.3036 8.3099 8.3099 8.6110 8.6110 8.6143 8.6143 k = 0.5000 0.3379-0.0866 ( 4228 PWs) bands (ev): -5.4074 -5.4074 -5.4072 -5.4072 -4.3971 -4.3971 -4.3969 -4.3969 -1.9687 -1.9687 -1.9672 -1.9672 -1.3134 -1.3134 -1.3116 -1.3116 0.4597 0.4597 0.4604 0.4604 0.7028 0.7028 0.7036 0.7036 2.3175 2.3175 2.3201 2.3201 2.4373 2.4373 2.4432 2.4432 8.3274 8.3274 8.3346 8.3346 8.5834 8.5834 8.5877 8.5877 k = 0.5000 0.3379-0.0866 ( 4228 PWs) bands (ev): -5.4074 -5.4074 -5.4072 -5.4072 -4.3971 -4.3971 -4.3969 -4.3969 -1.9687 -1.9687 -1.9672 -1.9672 -1.3134 -1.3134 -1.3116 -1.3116 0.4597 0.4597 0.4604 0.4604 0.7028 0.7028 0.7036 0.7036 2.3175 2.3175 2.3201 2.3201 2.4373 2.4373 2.4432 2.4432 8.3274 8.3274 8.3346 8.3346 8.5834 8.5834 8.5877 8.5877 k = 0.4881 0.3379-0.0866 ( 4234 PWs) bands (ev): -5.4161 -5.4161 -5.4160 -5.4160 -4.3874 -4.3874 -4.3872 -4.3872 -1.9773 -1.9773 -1.9758 -1.9758 -1.3029 -1.3029 -1.3011 -1.3011 0.4364 0.4364 0.4370 0.4370 0.7283 0.7283 0.7290 0.7290 2.3133 2.3133 2.3160 2.3160 2.4402 2.4402 2.4461 2.4461 8.3263 8.3263 8.3335 8.3335 8.5891 8.5891 8.5935 8.5935 k = 0.4762 0.3379-0.0866 ( 4220 PWs) bands (ev): -5.4413 -5.4413 -5.4412 -5.4412 -4.3594 -4.3594 -4.3591 -4.3591 -2.0013 -2.0013 -1.9998 -1.9998 -1.2728 -1.2728 -1.2710 -1.2710 0.3835 0.3835 0.3840 0.3840 0.7874 0.7874 0.7880 0.7880 2.3020 2.3020 2.3048 2.3048 2.4479 2.4479 2.4537 2.4537 8.3236 8.3236 8.3307 8.3307 8.6058 8.6058 8.6102 8.6102 k = 0.4643 0.3379-0.0866 ( 4222 PWs) bands (ev): -5.4804 -5.4804 -5.4803 -5.4803 -4.3157 -4.3157 -4.3154 -4.3154 -2.0367 -2.0367 -2.0352 -2.0352 -1.2275 -1.2275 -1.2257 -1.2257 0.3209 0.3209 0.3212 0.3212 0.8606 0.8606 0.8611 0.8611 2.2856 2.2856 2.2884 2.2884 2.4582 2.4582 2.4639 2.4639 8.3202 8.3202 8.3274 8.3274 8.6323 8.6323 8.6368 8.6368 k = 0.4524 0.3379-0.0866 ( 4218 PWs) bands (ev): -5.5302 -5.5302 -5.5301 -5.5301 -4.2598 -4.2598 -4.2595 -4.2595 -2.0790 -2.0790 -2.0774 -2.0774 -1.1715 -1.1715 -1.1697 -1.1697 0.2565 0.2565 0.2568 0.2568 0.9400 0.9400 0.9405 0.9405 2.2659 2.2659 2.2687 2.2687 2.4695 2.4695 2.4752 2.4752 8.3176 8.3176 8.3246 8.3246 8.6672 8.6672 8.6717 8.6717 k = 0.4405 0.3379-0.0866 ( 4214 PWs) bands (ev): -5.5877 -5.5877 -5.5876 -5.5876 -4.1951 -4.1951 -4.1948 -4.1948 -2.1243 -2.1243 -2.1227 -2.1227 -1.1089 -1.1089 -1.1072 -1.1072 0.1940 0.1940 0.1943 0.1943 1.0226 1.0226 1.0230 1.0230 2.2442 2.2442 2.2470 2.2470 2.4808 2.4808 2.4866 2.4866 8.3165 8.3165 8.3236 8.3236 8.7092 8.7092 8.7137 8.7137 k = 0.4286 0.3379-0.0866 ( 4210 PWs) bands (ev): -5.6505 -5.6505 -5.6504 -5.6504 -4.1247 -4.1247 -4.1243 -4.1243 -2.1697 -2.1697 -2.1680 -2.1680 -1.0432 -1.0432 -1.0415 -1.0415 0.1356 0.1356 0.1358 0.1358 1.1068 1.1068 1.1072 1.1072 2.2212 2.2212 2.2239 2.2239 2.4915 2.4915 2.4973 2.4973 8.3178 8.3178 8.3249 8.3249 8.7575 8.7575 8.7620 8.7620 k = 0.4167 0.3379-0.0866 ( 4210 PWs) bands (ev): -5.7167 -5.7167 -5.7166 -5.7166 -4.0512 -4.0512 -4.0507 -4.0507 -2.2128 -2.2128 -2.2110 -2.2110 -0.9774 -0.9774 -0.9757 -0.9757 0.0834 0.0834 0.0835 0.0835 1.1918 1.1918 1.1922 1.1922 2.1976 2.1976 2.2002 2.2002 2.5013 2.5013 2.5071 2.5071 8.3217 8.3217 8.3288 8.3288 8.8114 8.8114 8.8159 8.8159 k = 0.4048 0.3379-0.0866 ( 4212 PWs) bands (ev): -5.7850 -5.7850 -5.7849 -5.7849 -3.9768 -3.9768 -3.9763 -3.9763 -2.2515 -2.2515 -2.2496 -2.2496 -0.9148 -0.9148 -0.9132 -0.9132 0.0396 0.0396 0.0397 0.0397 1.2766 1.2766 1.2770 1.2770 2.1740 2.1740 2.1765 2.1765 2.5100 2.5100 2.5160 2.5160 8.3284 8.3284 8.3354 8.3354 8.8703 8.8703 8.8749 8.8749 k = 0.3929 0.3379-0.0866 ( 4212 PWs) bands (ev): -5.8542 -5.8542 -5.8541 -5.8541 -3.9040 -3.9040 -3.9034 -3.9034 -2.2837 -2.2837 -2.2818 -2.2818 -0.8589 -0.8589 -0.8575 -0.8575 0.0074 0.0074 0.0075 0.0075 1.3605 1.3605 1.3609 1.3609 2.1512 2.1512 2.1535 2.1535 2.5175 2.5175 2.5236 2.5236 8.3377 8.3377 8.3449 8.3449 8.9339 8.9339 8.9384 8.9384 k = 0.3810 0.3379-0.0866 ( 4218 PWs) bands (ev): -5.9237 -5.9237 -5.9236 -5.9236 -3.8348 -3.8348 -3.8342 -3.8342 -2.3076 -2.3076 -2.3056 -2.3056 -0.8137 -0.8137 -0.8125 -0.8125 -0.0099 -0.0099 -0.0096 -0.0096 1.4423 1.4423 1.4427 1.4427 2.1299 2.1299 2.1321 2.1321 2.5239 2.5239 2.5301 2.5301 8.3497 8.3497 8.3569 8.3569 9.0017 9.0017 9.0062 9.0062 k = 0.3690 0.3379-0.0866 ( 4222 PWs) bands (ev): -5.9928 -5.9928 -5.9928 -5.9928 -3.7716 -3.7716 -3.7709 -3.7709 -2.3210 -2.3210 -2.3189 -2.3189 -0.7829 -0.7829 -0.7819 -0.7819 -0.0089 -0.0089 -0.0083 -0.0083 1.5207 1.5207 1.5209 1.5209 2.1116 2.1116 2.1135 2.1135 2.5292 2.5292 2.5356 2.5356 8.3640 8.3640 8.3712 8.3712 9.0734 9.0734 9.0779 9.0779 k = 0.3571 0.3379-0.0866 ( 4214 PWs) bands (ev): -6.0612 -6.0612 -6.0612 -6.0612 -3.7165 -3.7165 -3.7157 -3.7157 -2.3221 -2.3221 -2.3199 -2.3199 -0.7685 -0.7685 -0.7678 -0.7678 0.0122 0.0122 0.0131 0.0131 1.5933 1.5933 1.5934 1.5934 2.0984 2.0984 2.0999 2.0999 2.5335 2.5335 2.5401 2.5401 8.3802 8.3802 8.3874 8.3874 9.1487 9.1487 9.1532 9.1532 k = 0.3452 0.3379-0.0866 ( 4220 PWs) bands (ev): -6.1286 -6.1286 -6.1285 -6.1285 -3.6713 -3.6713 -3.6705 -3.6705 -2.3091 -2.3091 -2.3068 -2.3068 -0.7701 -0.7701 -0.7697 -0.7697 0.0527 0.0527 0.0539 0.0539 1.6567 1.6567 1.6569 1.6569 2.0932 2.0932 2.0943 2.0943 2.5370 2.5370 2.5437 2.5437 8.3980 8.3980 8.4052 8.4052 9.2271 9.2271 9.2316 9.2316 k = 0.3333 0.3379-0.0866 ( 4210 PWs) bands (ev): -6.1945 -6.1945 -6.1945 -6.1945 -3.6373 -3.6373 -3.6364 -3.6364 -2.2810 -2.2810 -2.2786 -2.2786 -0.7849 -0.7849 -0.7848 -0.7848 0.1096 0.1096 0.1111 0.1111 1.7066 1.7066 1.7072 1.7072 2.1001 2.1001 2.1006 2.1006 2.5398 2.5398 2.5468 2.5468 8.4168 8.4168 8.4241 8.4241 9.3083 9.3083 9.3127 9.3127 k = 0.3214 0.3379-0.0866 ( 4212 PWs) bands (ev): -6.2590 -6.2590 -6.2590 -6.2590 -3.6148 -3.6148 -3.6140 -3.6140 -2.2375 -2.2375 -2.2351 -2.2351 -0.8095 -0.8095 -0.8093 -0.8093 0.1791 0.1791 0.1809 0.1809 1.7392 1.7392 1.7402 1.7402 2.1225 2.1225 2.1226 2.1226 2.5422 2.5422 2.5494 2.5494 8.4361 8.4361 8.4435 8.4435 9.3917 9.3917 9.3961 9.3961 k = 0.3095 0.3379-0.0866 ( 4214 PWs) bands (ev): -6.3218 -6.3218 -6.3218 -6.3218 -3.6035 -3.6035 -3.6027 -3.6027 -2.1795 -2.1795 -2.1770 -2.1770 -0.8404 -0.8404 -0.8400 -0.8400 0.2578 0.2578 0.2599 0.2599 1.7541 1.7541 1.7554 1.7554 2.1598 2.1598 2.1606 2.1606 2.5446 2.5446 2.5521 2.5521 8.4554 8.4554 8.4627 8.4627 9.4765 9.4765 9.4807 9.4807 k = 0.2976 0.3379-0.0866 ( 4212 PWs) bands (ev): -6.3827 -6.3827 -6.3827 -6.3827 -3.6021 -3.6021 -3.6013 -3.6013 -2.1084 -2.1084 -2.1059 -2.1059 -0.8749 -0.8749 -0.8743 -0.8743 0.3429 0.3429 0.3451 0.3451 1.7548 1.7548 1.7564 1.7564 2.2086 2.2086 2.2100 2.2100 2.5474 2.5474 2.5553 2.5553 8.4739 8.4739 8.4813 8.4813 9.5610 9.5610 9.5651 9.5651 k = 0.2857 0.3379-0.0866 ( 4214 PWs) bands (ev): -6.4417 -6.4417 -6.4417 -6.4417 -3.6090 -3.6090 -3.6083 -3.6083 -2.0263 -2.0263 -2.0237 -2.0237 -0.9108 -0.9108 -0.9100 -0.9100 0.4321 0.4321 0.4345 0.4345 1.7461 1.7461 1.7477 1.7477 2.2631 2.2631 2.2649 2.2649 2.5515 2.5515 2.5597 2.5597 8.4910 8.4910 8.4984 8.4984 9.6407 9.6407 9.6445 9.6445 k = 0.2738 0.3379-0.0866 ( 4210 PWs) bands (ev): -6.4987 -6.4987 -6.4987 -6.4987 -3.6226 -3.6226 -3.6219 -3.6219 -1.9353 -1.9353 -1.9326 -1.9326 -0.9464 -0.9464 -0.9453 -0.9453 0.5240 0.5240 0.5266 0.5266 1.7317 1.7317 1.7334 1.7334 2.3181 2.3181 2.3202 2.3202 2.5583 2.5583 2.5667 2.5667 8.5059 8.5059 8.5133 8.5133 9.6976 9.6976 9.7004 9.7004 k = 0.2619 0.3379-0.0866 ( 4208 PWs) bands (ev): -6.5536 -6.5536 -6.5536 -6.5536 -3.6412 -3.6412 -3.6406 -3.6406 -1.8382 -1.8382 -1.8354 -1.8354 -0.9801 -0.9801 -0.9787 -0.9787 0.6172 0.6172 0.6200 0.6200 1.7141 1.7141 1.7158 1.7158 2.3688 2.3688 2.3711 2.3711 2.5696 2.5696 2.5782 2.5782 8.5179 8.5179 8.5252 8.5252 9.6715 9.6715 9.6727 9.6727 k = 0.2500 0.3379-0.0866 ( 4206 PWs) bands (ev): -6.6063 -6.6063 -6.6063 -6.6063 -3.6635 -3.6635 -3.6630 -3.6630 -1.7379 -1.7379 -1.7348 -1.7348 -1.0096 -1.0096 -1.0079 -1.0079 0.7107 0.7107 0.7137 0.7137 1.6949 1.6949 1.6965 1.6965 2.4111 2.4111 2.4129 2.4129 2.5885 2.5885 2.5967 2.5967 8.5259 8.5259 8.5332 8.5332 9.5667 9.5667 9.5675 9.5675 k = 0.2381 0.3379-0.0866 ( 4208 PWs) bands (ev): -6.6568 -6.6568 -6.6568 -6.6568 -3.6883 -3.6883 -3.6879 -3.6879 -1.6383 -1.6383 -1.6349 -1.6349 -1.0320 -1.0320 -1.0299 -1.0299 0.8037 0.8037 0.8069 0.8069 1.6751 1.6751 1.6766 1.6766 2.4420 2.4420 2.4428 2.4428 2.6164 2.6164 2.6237 2.6237 8.5290 8.5290 8.5362 8.5362 9.4440 9.4440 9.4448 9.4448 k = 0.2262 0.3379-0.0866 ( 4210 PWs) bands (ev): -6.7050 -6.7050 -6.7050 -6.7050 -3.7148 -3.7148 -3.7143 -3.7143 -1.5456 -1.5456 -1.5419 -1.5419 -1.0420 -1.0420 -1.0393 -1.0393 0.8952 0.8952 0.8985 0.8985 1.6554 1.6554 1.6569 1.6569 2.4618 2.4618 2.4623 2.4623 2.6516 2.6516 2.6576 2.6576 8.5258 8.5258 8.5329 8.5329 9.3227 9.3227 9.3235 9.3235 k = 0.2143 0.3379-0.0866 ( 4208 PWs) bands (ev): -6.7510 -6.7510 -6.7509 -6.7509 -3.7420 -3.7420 -3.7416 -3.7416 -1.4692 -1.4692 -1.4652 -1.4652 -1.0305 -1.0305 -1.0275 -1.0275 0.9844 0.9844 0.9879 0.9879 1.6364 1.6364 1.6378 1.6378 2.4735 2.4735 2.4752 2.4752 2.6895 2.6895 2.6945 2.6945 8.5150 8.5150 8.5218 8.5218 9.2093 9.2093 9.2101 9.2101 k = 0.2024 0.3379-0.0866 ( 4210 PWs) bands (ev): -6.7945 -6.7945 -6.7945 -6.7945 -3.7696 -3.7696 -3.7692 -3.7692 -1.4192 -1.4192 -1.4154 -1.4154 -0.9879 -0.9879 -0.9850 -0.9850 1.0704 1.0704 1.0741 1.0741 1.6187 1.6187 1.6200 1.6200 2.4813 2.4813 2.4838 2.4838 2.7263 2.7263 2.7305 2.7305 8.4947 8.4947 8.5014 8.5014 9.1077 9.1077 9.1085 9.1085 k = 0.1905 0.3379-0.0866 ( 4212 PWs) bands (ev): -6.8358 -6.8358 -6.8358 -6.8358 -3.7969 -3.7969 -3.7966 -3.7966 -1.3978 -1.3978 -1.3946 -1.3946 -0.9126 -0.9126 -0.9102 -0.9102 1.1522 1.1522 1.1560 1.1560 1.6029 1.6029 1.6041 1.6041 2.4870 2.4870 2.4902 2.4902 2.7594 2.7594 2.7631 2.7631 8.4639 8.4639 8.4702 8.4702 9.0208 9.0208 9.0217 9.0217 k = 0.1786 0.3379-0.0866 ( 4222 PWs) bands (ev): -6.8746 -6.8746 -6.8746 -6.8746 -3.8237 -3.8237 -3.8234 -3.8234 -1.3969 -1.3969 -1.3943 -1.3943 -0.8136 -0.8136 -0.8118 -0.8118 1.2286 1.2286 1.2324 1.2324 1.5899 1.5899 1.5908 1.5908 2.4918 2.4918 2.4953 2.4953 2.7874 2.7874 2.7909 2.7909 8.4225 8.4225 8.4283 8.4283 8.9497 8.9497 8.9507 8.9507 k = 0.1667 0.3379-0.0866 ( 4226 PWs) bands (ev): -6.9110 -6.9110 -6.9110 -6.9110 -3.8496 -3.8496 -3.8493 -3.8493 -1.4074 -1.4074 -1.4053 -1.4053 -0.7009 -0.7009 -0.6996 -0.6996 1.2978 1.2978 1.3014 1.3014 1.5810 1.5810 1.5817 1.5817 2.4960 2.4960 2.4996 2.4996 2.8096 2.8096 2.8129 2.8129 8.3722 8.3722 8.3777 8.3777 8.8936 8.8936 8.8947 8.8947 k = 0.1548 0.3379-0.0866 ( 4226 PWs) bands (ev): -6.9450 -6.9450 -6.9450 -6.9450 -3.8744 -3.8744 -3.8741 -3.8741 -1.4234 -1.4234 -1.4217 -1.4217 -0.5811 -0.5811 -0.5801 -0.5801 1.3570 1.3570 1.3602 1.3602 1.5789 1.5789 1.5790 1.5790 2.4995 2.4995 2.5030 2.5030 2.8257 2.8257 2.8290 2.8290 8.3167 8.3167 8.3217 8.3217 8.8498 8.8498 8.8511 8.8511 k = 0.1429 0.3379-0.0866 ( 4226 PWs) bands (ev): -6.9765 -6.9765 -6.9765 -6.9765 -3.8978 -3.8978 -3.8976 -3.8976 -1.4417 -1.4417 -1.4402 -1.4402 -0.4579 -0.4579 -0.4571 -0.4571 1.4023 1.4023 1.4049 1.4049 1.5864 1.5864 1.5871 1.5871 2.5018 2.5018 2.5051 2.5051 2.8362 2.8362 2.8396 2.8396 8.2597 8.2597 8.2644 8.2644 8.8152 8.8152 8.8163 8.8163 k = 0.1310 0.3379-0.0866 ( 4226 PWs) bands (ev): -7.0056 -7.0056 -7.0056 -7.0056 -3.9199 -3.9199 -3.9197 -3.9197 -1.4606 -1.4606 -1.4594 -1.4594 -0.3338 -0.3338 -0.3333 -0.3333 1.4311 1.4311 1.4326 1.4326 1.6066 1.6066 1.6083 1.6083 2.5018 2.5018 2.5048 2.5048 2.8420 2.8420 2.8455 2.8455 8.2048 8.2048 8.2092 8.2092 8.7866 8.7866 8.7876 8.7876 k = 0.1190 0.3379-0.0866 ( 4224 PWs) bands (ev): -7.0322 -7.0322 -7.0322 -7.0322 -3.9403 -3.9403 -3.9401 -3.9401 -1.4791 -1.4791 -1.4781 -1.4781 -0.2109 -0.2109 -0.2104 -0.2104 1.4456 1.4456 1.4464 1.4464 1.6370 1.6370 1.6394 1.6394 2.4982 2.4982 2.5006 2.5006 2.8443 2.8443 2.8481 2.8481 8.1542 8.1542 8.1584 8.1584 8.7620 8.7620 8.7628 8.7628 k = 0.1071 0.3379-0.0866 ( 4226 PWs) bands (ev): -7.0562 -7.0562 -7.0562 -7.0562 -3.9590 -3.9590 -3.9589 -3.9589 -1.4967 -1.4967 -1.4959 -1.4959 -0.0906 -0.0906 -0.0903 -0.0903 1.4524 1.4524 1.4526 1.4526 1.6715 1.6715 1.6743 1.6743 2.4891 2.4891 2.4910 2.4910 2.8452 2.8452 2.8492 2.8492 8.1095 8.1095 8.1134 8.1134 8.7401 8.7401 8.7406 8.7406 k = 0.0952 0.3379-0.0866 ( 4222 PWs) bands (ev): -7.0778 -7.0778 -7.0778 -7.0778 -3.9760 -3.9760 -3.9758 -3.9758 -1.5129 -1.5129 -1.5123 -1.5123 0.0252 0.0252 0.0254 0.0254 1.4564 1.4564 1.4564 1.4564 1.7056 1.7056 1.7084 1.7084 2.4731 2.4731 2.4744 2.4744 2.8464 2.8464 2.8505 2.8505 8.0713 8.0713 8.0750 8.0750 8.7199 8.7199 8.7202 8.7202 k = 0.0833 0.3379-0.0866 ( 4222 PWs) bands (ev): -7.0968 -7.0968 -7.0968 -7.0968 -3.9911 -3.9911 -3.9910 -3.9910 -1.5277 -1.5277 -1.5271 -1.5271 0.1348 0.1348 0.1350 0.1350 1.4603 1.4603 1.4604 1.4604 1.7369 1.7369 1.7395 1.7395 2.4493 2.4493 2.4501 2.4501 2.8493 2.8493 2.8533 2.8533 8.0398 8.0398 8.0432 8.0432 8.7013 8.7013 8.7013 8.7013 k = 0.0714 0.3379-0.0866 ( 4222 PWs) bands (ev): -7.1133 -7.1133 -7.1133 -7.1133 -4.0043 -4.0043 -4.0042 -4.0042 -1.5406 -1.5406 -1.5401 -1.5401 0.2362 0.2362 0.2363 0.2363 1.4656 1.4656 1.4658 1.4658 1.7646 1.7646 1.7669 1.7669 2.4180 2.4180 2.4184 2.4184 2.8543 2.8543 2.8581 2.8581 8.0147 8.0147 8.0178 8.0178 8.6839 8.6839 8.6841 8.6841 k = 0.0595 0.3379-0.0866 ( 4222 PWs) bands (ev): -7.1273 -7.1273 -7.1273 -7.1273 -4.0155 -4.0155 -4.0154 -4.0154 -1.5517 -1.5517 -1.5513 -1.5513 0.3273 0.3273 0.3274 0.3274 1.4731 1.4731 1.4733 1.4733 1.7885 1.7885 1.7904 1.7904 2.3809 2.3809 2.3810 2.3810 2.8611 2.8611 2.8645 2.8645 7.9953 7.9953 7.9981 7.9981 8.6682 8.6682 8.6686 8.6686 k = 0.0476 0.3379-0.0866 ( 4224 PWs) bands (ev): -7.1388 -7.1388 -7.1388 -7.1388 -4.0247 -4.0247 -4.0247 -4.0247 -1.5609 -1.5609 -1.5606 -1.5606 0.4057 0.4057 0.4058 0.4058 1.4826 1.4826 1.4827 1.4827 1.8087 1.8087 1.8103 1.8103 2.3408 2.3408 2.3409 2.3409 2.8687 2.8687 2.8716 2.8716 7.9811 7.9811 7.9835 7.9835 8.6545 8.6545 8.6550 8.6550 k = 0.0357 0.3379-0.0866 ( 4230 PWs) bands (ev): -7.1477 -7.1477 -7.1477 -7.1477 -4.0319 -4.0319 -4.0319 -4.0319 -1.5681 -1.5681 -1.5679 -1.5679 0.4695 0.4695 0.4695 0.4695 1.4932 1.4932 1.4933 1.4933 1.8253 1.8253 1.8265 1.8265 2.3016 2.3016 2.3017 2.3017 2.8761 2.8761 2.8783 2.8783 7.9712 7.9712 7.9731 7.9731 8.6432 8.6432 8.6437 8.6437 k = 0.0238 0.3379-0.0866 ( 4232 PWs) bands (ev): -7.1541 -7.1541 -7.1541 -7.1541 -4.0371 -4.0371 -4.0371 -4.0371 -1.5732 -1.5732 -1.5731 -1.5731 0.5165 0.5165 0.5165 0.5165 1.5033 1.5033 1.5033 1.5033 1.8382 1.8382 1.8389 1.8389 2.2681 2.2681 2.2682 2.2682 2.8822 2.8822 2.8837 2.8837 7.9649 7.9649 7.9662 7.9662 8.6349 8.6349 8.6352 8.6352 k = 0.0119 0.3379-0.0866 ( 4234 PWs) bands (ev): -7.1579 -7.1579 -7.1579 -7.1579 -4.0402 -4.0402 -4.0402 -4.0402 -1.5763 -1.5763 -1.5763 -1.5763 0.5452 0.5452 0.5452 0.5452 1.5106 1.5106 1.5107 1.5107 1.8466 1.8466 1.8470 1.8470 2.2451 2.2451 2.2452 2.2452 2.8864 2.8864 2.8872 2.8872 7.9615 7.9615 7.9622 7.9622 8.6297 8.6297 8.6299 8.6299 k = 0.0000 0.3379-0.0866 ( 4238 PWs) bands (ev): -7.1592 -7.1592 -7.1592 -7.1592 -4.0412 -4.0412 -4.0412 -4.0412 -1.5773 -1.5773 -1.5773 -1.5773 0.5549 0.5549 0.5549 0.5549 1.5134 1.5134 1.5134 1.5134 1.8497 1.8497 1.8497 1.8497 2.2369 2.2369 2.2369 2.2369 2.8881 2.8881 2.8881 2.8881 7.9607 7.9607 7.9607 7.9607 8.6281 8.6281 8.6281 8.6281 k = 0.0000 0.3379-0.0866 ( 4238 PWs) bands (ev): -7.1592 -7.1592 -7.1592 -7.1592 -4.0412 -4.0412 -4.0412 -4.0412 -1.5773 -1.5773 -1.5773 -1.5773 0.5549 0.5549 0.5549 0.5549 1.5134 1.5134 1.5134 1.5134 1.8497 1.8497 1.8497 1.8497 2.2369 2.2369 2.2369 2.2369 2.8881 2.8881 2.8881 2.8881 7.9607 7.9607 7.9607 7.9607 8.6281 8.6281 8.6281 8.6281 k = 0.0000 0.3408-0.0754 ( 4234 PWs) bands (ev): -7.1586 -7.1586 -7.1573 -7.1573 -4.1603 -4.1603 -3.9239 -3.9239 -1.6866 -1.6866 -1.4631 -1.4631 0.5471 0.5471 0.5639 0.5639 1.4977 1.4977 1.5256 1.5256 1.7997 1.7997 1.9022 1.9022 2.2264 2.2264 2.2486 2.2486 2.8636 2.8636 2.9075 2.9075 7.8953 7.8953 8.0274 8.0274 8.5767 8.5767 8.6807 8.6807 k = 0.0000 0.3437-0.0641 ( 4228 PWs) bands (ev): -7.1554 -7.1554 -7.1529 -7.1529 -4.2803 -4.2803 -3.8096 -3.8096 -1.7897 -1.7897 -1.3449 -1.3449 0.5401 0.5401 0.5742 0.5742 1.4765 1.4765 1.5358 1.5358 1.7552 1.7552 1.9542 1.9542 2.2182 2.2182 2.2607 2.2607 2.8348 2.8348 2.9213 2.9213 7.8317 7.8317 8.0948 8.0948 8.5273 8.5273 8.7339 8.7339 k = 0.0000 0.3466-0.0529 ( 4229 PWs) bands (ev): -7.1499 -7.1499 -7.1461 -7.1461 -4.4005 -4.4005 -3.7001 -3.7001 -1.8848 -1.8848 -1.2233 -1.2233 0.5338 0.5338 0.5858 0.5858 1.4477 1.4477 1.5452 1.5452 1.7188 1.7188 2.0023 2.0023 2.2144 2.2144 2.2727 2.2727 2.8024 2.8024 2.9288 2.9288 7.7703 7.7703 8.1623 8.1623 8.4804 8.4804 8.7866 8.7866 k = 0.0000 0.3495-0.0416 ( 4228 PWs) bands (ev): -7.1418 -7.1418 -7.1367 -7.1367 -4.5204 -4.5204 -3.5978 -3.5978 -1.9695 -1.9695 -1.0990 -1.0990 0.5279 0.5279 0.5989 0.5989 1.4106 1.4106 1.5543 1.5543 1.6923 1.6923 2.0418 2.0418 2.2186 2.2186 2.2840 2.2840 2.7672 2.7672 2.9296 2.9296 7.7115 7.7115 8.2291 8.2291 8.4366 8.4366 8.8379 8.8379 k = 0.0000 0.3524-0.0304 ( 4230 PWs) bands (ev): -7.1312 -7.1312 -7.1249 -7.1249 -4.6397 -4.6397 -3.5063 -3.5063 -2.0403 -2.0403 -0.9724 -0.9724 0.5220 0.5220 0.6136 0.6136 1.3662 1.3662 1.5636 1.5636 1.6750 1.6750 2.0674 2.0674 2.2355 2.2355 2.2938 2.2938 2.7302 2.7302 2.9232 2.9232 7.6557 7.6557 8.2943 8.2943 8.3961 8.3961 8.8865 8.8865 k = 0.0000 0.3553-0.0191 ( 4236 PWs) bands (ev): -7.1181 -7.1181 -7.1106 -7.1106 -4.7580 -4.7580 -3.4299 -3.4299 -2.0927 -2.0927 -0.8439 -0.8439 0.5154 0.5154 0.6299 0.6299 1.3171 1.3171 1.5734 1.5734 1.6652 1.6652 2.0780 2.0780 2.2654 2.2654 2.3013 2.3013 2.6929 2.6929 2.9092 2.9092 7.6031 7.6031 8.3551 8.3551 8.3610 8.3610 8.9311 8.9311 k = 0.0000 0.3581-0.0079 ( 4232 PWs) bands (ev): -7.1026 -7.1026 -7.0938 -7.0938 -4.8752 -4.8752 -3.3738 -3.3738 -2.1216 -2.1216 -0.7137 -0.7137 0.5077 0.5077 0.6480 0.6480 1.2661 1.2661 1.5838 1.5838 1.6610 1.6610 2.0780 2.0780 2.2999 2.2999 2.3086 2.3086 2.6571 2.6571 2.8874 2.8874 7.5541 7.5541 8.3259 8.3259 8.4159 8.4159 8.9697 8.9697 k = 0.0000 0.3610 0.0034 ( 4230 PWs) bands (ev): -7.0846 -7.0846 -7.0745 -7.0745 -4.9910 -4.9910 -3.3426 -3.3426 -2.1227 -2.1227 -0.5822 -0.5822 0.4980 0.4980 0.6678 0.6678 1.2156 1.2156 1.5949 1.5949 1.6608 1.6608 2.0723 2.0723 2.3011 2.3011 2.3461 2.3461 2.6249 2.6249 2.8575 2.8575 7.5090 7.5090 8.2966 8.2966 8.4694 8.4694 9.0003 9.0003 k = 0.0000 0.3639 0.0146 ( 4229 PWs) bands (ev): -7.0641 -7.0641 -7.0528 -7.0528 -5.1053 -5.1053 -3.3381 -3.3381 -2.0940 -2.0940 -0.4497 -0.4497 0.4852 0.4852 0.6895 0.6895 1.1679 1.1679 1.6068 1.6068 1.6635 1.6635 2.0636 2.0636 2.2906 2.2906 2.3868 2.3868 2.5989 2.5989 2.8196 2.8196 7.4680 7.4680 8.2711 8.2711 8.5163 8.5163 9.0205 9.0205 k = 0.0000 0.3668 0.0259 ( 4226 PWs) bands (ev): -7.0411 -7.0411 -7.0286 -7.0286 -5.2180 -5.2180 -3.3585 -3.3585 -2.0374 -2.0374 -0.3165 -0.3165 0.4685 0.4685 0.7131 0.7131 1.1248 1.1248 1.6193 1.6193 1.6684 1.6684 2.0534 2.0534 2.2700 2.2700 2.4254 2.4254 2.5813 2.5813 2.7737 2.7737 7.4313 7.4313 8.2493 8.2493 8.5550 8.5550 9.0276 9.0276 k = 0.0000 0.3697 0.0371 ( 4225 PWs) bands (ev): -7.0157 -7.0157 -7.0019 -7.0019 -5.3289 -5.3289 -3.3994 -3.3994 -1.9574 -1.9574 -0.1830 -0.1830 0.4466 0.4466 0.7387 0.7387 1.0879 1.0879 1.6326 1.6326 1.6751 1.6751 2.0424 2.0424 2.2392 2.2392 2.4603 2.4603 2.5722 2.5722 2.7206 2.7206 7.3991 7.3991 8.2309 8.2309 8.5841 8.5841 9.0199 9.0199 k = 0.0000 0.3726 0.0484 ( 4224 PWs) bands (ev): -6.9878 -6.9878 -6.9729 -6.9729 -5.4380 -5.4380 -3.4556 -3.4556 -1.8594 -1.8594 -0.0494 -0.0494 0.4189 0.4189 0.7665 0.7665 1.0584 1.0584 1.6463 1.6463 1.6830 1.6830 2.0310 2.0310 2.1998 2.1998 2.4892 2.4892 2.5706 2.5706 2.6622 2.6622 7.3715 7.3715 8.2159 8.2159 8.6023 8.6023 8.9966 8.9966 k = 0.0000 0.3754 0.0596 ( 4222 PWs) bands (ev): -6.9574 -6.9574 -6.9414 -6.9414 -5.5452 -5.5452 -3.5225 -3.5225 -1.7480 -1.7480 0.0836 0.0836 0.3851 0.3851 0.7966 0.7966 1.0371 1.0371 1.6601 1.6601 1.6919 1.6919 2.0194 2.0194 2.1538 2.1538 2.5036 2.5036 2.5744 2.5744 2.6071 2.6071 7.3487 7.3487 8.2038 8.2038 8.6089 8.6089 8.9588 8.9588 k = 0.0000 0.3783 0.0709 ( 4222 PWs) bands (ev): -6.9246 -6.9246 -6.9074 -6.9074 -5.6504 -5.6504 -3.5965 -3.5965 -1.6269 -1.6269 0.2156 0.2156 0.3452 0.3452 0.8294 0.8294 1.0239 1.0239 1.6738 1.6738 1.7014 1.7014 2.0078 2.0078 2.1033 2.1033 2.4736 2.4736 2.5816 2.5816 2.5858 2.5858 7.3306 7.3306 8.1946 8.1946 8.6033 8.6033 8.9089 8.9089 k = 0.0000 0.3812 0.0821 ( 4223 PWs) bands (ev): -6.8893 -6.8893 -6.8712 -6.8712 -5.7534 -5.7534 -3.6752 -3.6752 -1.4989 -1.4989 0.2998 0.2998 0.3458 0.3458 0.8654 0.8654 1.0186 1.0186 1.6864 1.6864 1.7113 1.7113 1.9963 1.9963 2.0499 2.0499 2.4026 2.4026 2.5913 2.5913 2.5952 2.5952 7.3173 7.3173 8.1879 8.1879 8.5856 8.5856 8.8498 8.8498 k = 0.0000 0.3841 0.0934 ( 4223 PWs) bands (ev): -6.8516 -6.8516 -6.8326 -6.8326 -5.8544 -5.8544 -3.7566 -3.7566 -1.3660 -1.3660 0.2502 0.2502 0.4727 0.4727 0.9056 0.9056 1.0203 1.0203 1.6967 1.6967 1.7212 1.7212 1.9843 1.9843 1.9959 1.9959 2.3186 2.3186 2.6024 2.6024 2.6091 2.6091 7.3085 7.3085 8.1835 8.1835 8.5561 8.5561 8.7839 8.7839 k = 0.0000 0.3870 0.1046 ( 4220 PWs) bands (ev): -6.8115 -6.8115 -6.7917 -6.7917 -5.9530 -5.9530 -3.8395 -3.8395 -1.2296 -1.2296 0.1972 0.1972 0.5945 0.5945 0.9516 0.9516 1.0283 1.0283 1.7022 1.7022 1.7303 1.7303 1.9387 1.9387 1.9757 1.9757 2.2305 2.2305 2.6137 2.6137 2.6217 2.6217 7.3043 7.3043 8.1812 8.1812 8.5156 8.5156 8.7135 8.7135 k = 0.0000 0.3899 0.1159 ( 4216 PWs) bands (ev): -6.7689 -6.7689 -6.7488 -6.7488 -6.0491 -6.0491 -3.9231 -3.9231 -1.0910 -1.0910 0.1419 0.1419 0.7077 0.7077 1.0062 1.0062 1.0416 1.0416 1.6984 1.6984 1.7374 1.7374 1.8848 1.8848 1.9660 1.9660 2.1447 2.1447 2.6248 2.6248 2.6315 2.6315 7.3043 7.3043 8.1809 8.1809 8.4645 8.4645 8.6404 8.6404 k = 0.0000 0.3928 0.1271 ( 4220 PWs) bands (ev): -6.7240 -6.7240 -6.7040 -6.7040 -6.1426 -6.1426 -4.0067 -4.0067 -0.9514 -0.9514 0.0853 0.0853 0.8079 0.8079 1.0593 1.0593 1.0738 1.0738 1.6773 1.6773 1.7381 1.7381 1.8367 1.8367 1.9573 1.9573 2.0706 2.0706 2.6348 2.6348 2.6385 2.6385 7.3085 7.3085 8.1823 8.1823 8.4036 8.4036 8.5663 8.5663 k = 0.0000 0.3956 0.1384 ( 4222 PWs) bands (ev): -6.6766 -6.6766 -6.6579 -6.6579 -6.2326 -6.2326 -4.0897 -4.0897 -0.8119 -0.8119 0.0287 0.0287 0.8917 0.8917 1.0815 1.0815 1.1561 1.1561 1.6295 1.6295 1.7205 1.7205 1.8067 1.8067 1.9473 1.9473 2.0206 2.0206 2.6403 2.6403 2.6458 2.6458 7.3167 7.3167 8.1853 8.1853 8.3334 8.3334 8.4925 8.4925 k = 0.0000 0.3985 0.1497 ( 4222 PWs) bands (ev): -6.6269 -6.6269 -6.6122 -6.6122 -6.3177 -6.3177 -4.1719 -4.1719 -0.6742 -0.6742 -0.0265 -0.0265 0.9601 0.9601 1.1072 1.1072 1.2510 1.2510 1.5522 1.5522 1.6794 1.6794 1.8000 1.8000 1.9335 1.9335 2.0021 2.0021 2.6409 2.6409 2.6535 2.6535 7.3285 7.3285 8.1899 8.1899 8.2551 8.2551 8.4200 8.4200 k = 0.0000 0.4014 0.1609 ( 4217 PWs) bands (ev): -6.5747 -6.5747 -6.5730 -6.5730 -6.3916 -6.3916 -4.2529 -4.2529 -0.5414 -0.5414 -0.0774 -0.0774 1.0178 1.0178 1.1359 1.1359 1.3470 1.3470 1.4571 1.4571 1.6287 1.6287 1.8029 1.8029 1.9203 1.9203 2.0059 2.0059 2.6385 2.6385 2.6596 2.6596 7.3439 7.3439 8.1702 8.1702 8.1958 8.1958 8.3488 8.3488 k = 0.0000 0.4043 0.1722 ( 4212 PWs) bands (ev): -6.5674 -6.5674 -6.5203 -6.5203 -6.4272 -6.4272 -4.3326 -4.3326 -0.4221 -0.4221 -0.1156 -0.1156 1.0676 1.0676 1.1672 1.1672 1.3202 1.3202 1.4713 1.4713 1.5763 1.5763 1.8082 1.8082 1.9120 1.9120 2.0216 2.0216 2.6336 2.6336 2.6636 2.6636 7.3627 7.3627 8.0806 8.0806 8.2032 8.2032 8.2790 8.2790 k = 0.5000 0.2716 0.3454 ( 4186 PWs) bands (ev): -5.0054 -5.0054 -5.0049 -5.0049 -4.3054 -4.3054 -4.3043 -4.3043 -3.2606 -3.2606 -3.2597 -3.2597 -1.7808 -1.7808 -1.7806 -1.7806 0.8901 0.8901 0.8908 0.8908 1.6608 1.6608 1.6613 1.6613 2.9747 2.9747 2.9770 2.9770 3.0676 3.0676 3.0709 3.0709 7.3374 7.3374 7.3389 7.3389 8.3393 8.3393 8.3395 8.3395 k = 0.5000 0.2598 0.3454 ( 4188 PWs) bands (ev): -5.0086 -5.0086 -5.0081 -5.0081 -4.3251 -4.3251 -4.3240 -4.3240 -3.2573 -3.2573 -3.2564 -3.2564 -1.7056 -1.7056 -1.7054 -1.7054 0.8660 0.8660 0.8669 0.8669 1.6547 1.6547 1.6550 1.6550 2.9238 2.9238 2.9263 2.9263 3.0243 3.0243 3.0279 3.0279 7.3345 7.3345 7.3360 7.3360 8.4106 8.4106 8.4107 8.4107 k = 0.5000 0.2480 0.3454 ( 4178 PWs) bands (ev): -5.0172 -5.0172 -5.0167 -5.0167 -4.3426 -4.3426 -4.3415 -4.3415 -3.2448 -3.2448 -3.2439 -3.2439 -1.6274 -1.6274 -1.6273 -1.6273 0.8312 0.8312 0.8321 0.8321 1.6494 1.6494 1.6496 1.6496 2.8583 2.8583 2.8604 2.8604 2.9902 2.9902 2.9934 2.9934 7.3375 7.3375 7.3388 7.3388 8.4933 8.4933 8.4933 8.4933 k = 0.5000 0.2362 0.3454 ( 4186 PWs) bands (ev): -5.0303 -5.0303 -5.0298 -5.0298 -4.3587 -4.3587 -4.3577 -4.3577 -3.2230 -3.2230 -3.2221 -3.2221 -1.5466 -1.5466 -1.5465 -1.5465 0.7849 0.7849 0.7858 0.7858 1.6466 1.6466 1.6466 1.6466 2.7825 2.7825 2.7841 2.7841 2.9607 2.9607 2.9634 2.9634 7.3457 7.3457 7.3469 7.3469 8.5870 8.5870 8.5870 8.5870 k = 0.5000 0.2244 0.3454 ( 4198 PWs) bands (ev): -5.0469 -5.0469 -5.0465 -5.0465 -4.3743 -4.3743 -4.3733 -4.3733 -3.1921 -3.1921 -3.1912 -3.1912 -1.4632 -1.4632 -1.4631 -1.4631 0.7271 0.7271 0.7280 0.7280 1.6469 1.6469 1.6470 1.6470 2.6996 2.6996 2.7009 2.7009 2.9328 2.9328 2.9352 2.9352 7.3587 7.3587 7.3598 7.3598 8.6908 8.6908 8.6909 8.6909 k = 0.5000 0.2125 0.3454 ( 4206 PWs) bands (ev): -5.0663 -5.0663 -5.0658 -5.0658 -4.3898 -4.3898 -4.3889 -4.3889 -3.1522 -3.1522 -3.1514 -3.1514 -1.3774 -1.3774 -1.3773 -1.3773 0.6585 0.6585 0.6594 0.6594 1.6508 1.6508 1.6510 1.6510 2.6115 2.6115 2.6126 2.6126 2.9053 2.9053 2.9075 2.9075 7.3762 7.3762 7.3772 7.3772 8.8037 8.8037 8.8037 8.8037 k = 0.5000 0.2007 0.3454 ( 4212 PWs) bands (ev): -5.0874 -5.0874 -5.0870 -5.0870 -4.4056 -4.4056 -4.4047 -4.4047 -3.1041 -3.1041 -3.1033 -3.1033 -1.2893 -1.2893 -1.2892 -1.2892 0.5800 0.5800 0.5810 0.5810 1.6580 1.6580 1.6582 1.6582 2.5193 2.5193 2.5202 2.5202 2.8779 2.8779 2.8799 2.8799 7.3978 7.3978 7.3987 7.3987 8.9237 8.9237 8.9238 8.9238 k = 0.5000 0.1889 0.3454 ( 4216 PWs) bands (ev): -5.1097 -5.1097 -5.1093 -5.1093 -4.4217 -4.4217 -4.4209 -4.4209 -3.0482 -3.0482 -3.0474 -3.0474 -1.1990 -1.1990 -1.1989 -1.1989 0.4930 0.4930 0.4939 0.4939 1.6677 1.6677 1.6680 1.6680 2.4239 2.4239 2.4246 2.4246 2.8503 2.8503 2.8522 2.8522 7.4235 7.4235 7.4244 7.4244 9.0482 9.0482 9.0483 9.0483 k = 0.5000 0.1771 0.3454 ( 4218 PWs) bands (ev): -5.1323 -5.1323 -5.1320 -5.1320 -4.4381 -4.4381 -4.4374 -4.4374 -2.9854 -2.9854 -2.9846 -2.9846 -1.1066 -1.1066 -1.1066 -1.1066 0.3988 0.3988 0.3997 0.3997 1.6789 1.6789 1.6792 1.6792 2.3264 2.3264 2.3269 2.3269 2.8227 2.8227 2.8244 2.8244 7.4532 7.4532 7.4539 7.4539 9.1720 9.1720 9.1722 9.1722 k = 0.5000 0.1653 0.3454 ( 4214 PWs) bands (ev): -5.1550 -5.1550 -5.1547 -5.1547 -4.4547 -4.4547 -4.4540 -4.4540 -2.9162 -2.9162 -2.9154 -2.9154 -1.0124 -1.0124 -1.0124 -1.0124 0.2987 0.2987 0.2995 0.2995 1.6901 1.6901 1.6905 1.6905 2.2281 2.2281 2.2285 2.2285 2.7950 2.7950 2.7966 2.7966 7.4867 7.4867 7.4874 7.4874 9.2856 9.2856 9.2859 9.2859 k = 0.5000 0.1535 0.3454 ( 4224 PWs) bands (ev): -5.1772 -5.1772 -5.1769 -5.1769 -4.4712 -4.4712 -4.4706 -4.4706 -2.8415 -2.8415 -2.8407 -2.8407 -0.9166 -0.9166 -0.9165 -0.9165 0.1940 0.1940 0.1947 0.1947 1.6988 1.6988 1.6992 1.6992 2.1314 2.1314 2.1317 2.1317 2.7674 2.7674 2.7689 2.7689 7.5239 7.5239 7.5246 7.5246 9.3704 9.3704 9.3710 9.3710 k = 0.5000 0.1417 0.3454 ( 4224 PWs) bands (ev): -5.1986 -5.1986 -5.1984 -5.1984 -4.4874 -4.4874 -4.4868 -4.4868 -2.7617 -2.7617 -2.7610 -2.7610 -0.8195 -0.8195 -0.8193 -0.8193 0.0859 0.0859 0.0866 0.0866 1.7003 1.7003 1.7007 1.7007 2.0409 2.0409 2.0412 2.0412 2.7401 2.7401 2.7414 2.7414 7.5650 7.5650 7.5655 7.5655 9.4036 9.4036 9.4045 9.4045 k = 0.5000 0.1299 0.3454 ( 4224 PWs) bands (ev): -5.2190 -5.2190 -5.2188 -5.2188 -4.5031 -4.5031 -4.5026 -4.5026 -2.6777 -2.6777 -2.6770 -2.6770 -0.7217 -0.7217 -0.7214 -0.7214 -0.0240 -0.0240 -0.0235 -0.0235 1.6850 1.6850 1.6855 1.6855 1.9662 1.9662 1.9664 1.9664 2.7131 2.7131 2.7144 2.7144 7.6097 7.6097 7.6102 7.6102 9.3820 9.3820 9.3830 9.3830 k = 0.5000 0.1181 0.3454 ( 4228 PWs) bands (ev): -5.2381 -5.2381 -5.2379 -5.2379 -4.5180 -4.5180 -4.5176 -4.5176 -2.5900 -2.5900 -2.5893 -2.5893 -0.6247 -0.6247 -0.6242 -0.6242 -0.1335 -0.1335 -0.1333 -0.1333 1.6403 1.6403 1.6408 1.6408 1.9199 1.9199 1.9200 1.9200 2.6868 2.6868 2.6880 2.6880 7.6580 7.6580 7.6584 7.6584 9.3244 9.3244 9.3254 9.3254 k = 0.5000 0.1063 0.3454 ( 4220 PWs) bands (ev): -5.2558 -5.2558 -5.2556 -5.2556 -4.5321 -4.5321 -4.5317 -4.5317 -2.4993 -2.4993 -2.4986 -2.4986 -0.5339 -0.5339 -0.5330 -0.5330 -0.2368 -0.2368 -0.2366 -0.2366 1.5649 1.5649 1.5653 1.5653 1.9032 1.9032 1.9034 1.9034 2.6613 2.6613 2.6624 2.6624 7.7098 7.7098 7.7102 7.7102 9.2478 9.2478 9.2488 9.2488 k = 0.5000 0.0945 0.3454 ( 4220 PWs) bands (ev): -5.2719 -5.2719 -5.2717 -5.2717 -4.5450 -4.5450 -4.5447 -4.5447 -2.4061 -2.4061 -2.4055 -2.4055 -0.4796 -0.4796 -0.4776 -0.4776 -0.3035 -0.3035 -0.3023 -0.3023 1.4706 1.4706 1.4709 1.4709 1.9044 1.9044 1.9046 1.9046 2.6370 2.6370 2.6380 2.6380 7.7650 7.7650 7.7653 7.7653 9.1617 9.1617 9.1626 9.1626 k = 0.5000 0.0827 0.3454 ( 4216 PWs) bands (ev): -5.2863 -5.2863 -5.2862 -5.2862 -4.5568 -4.5568 -4.5565 -4.5565 -2.3115 -2.3115 -2.3108 -2.3108 -0.5297 -0.5297 -0.5279 -0.5279 -0.2630 -0.2630 -0.2619 -0.2619 1.3672 1.3672 1.3675 1.3675 1.9137 1.9137 1.9140 1.9140 2.6140 2.6140 2.6149 2.6149 7.8232 7.8232 7.8235 7.8235 9.0712 9.0712 9.0720 9.0720 k = 0.5000 0.0708 0.3454 ( 4218 PWs) bands (ev): -5.2990 -5.2990 -5.2989 -5.2989 -4.5671 -4.5671 -4.5669 -4.5669 -2.2162 -2.2162 -2.2156 -2.2156 -0.6276 -0.6276 -0.6262 -0.6262 -0.1721 -0.1721 -0.1714 -0.1714 1.2599 1.2599 1.2600 1.2600 1.9262 1.9262 1.9264 1.9264 2.5928 2.5928 2.5936 2.5936 7.8842 7.8842 7.8844 7.8844 8.9794 8.9794 8.9801 8.9801 k = 0.5000 0.0590 0.3454 ( 4216 PWs) bands (ev): -5.3098 -5.3098 -5.3097 -5.3097 -4.5761 -4.5761 -4.5759 -4.5759 -2.1219 -2.1219 -2.1213 -2.1213 -0.7316 -0.7316 -0.7305 -0.7305 -0.0719 -0.0719 -0.0715 -0.0715 1.1513 1.1513 1.1515 1.1515 1.9394 1.9394 1.9396 1.9396 2.5737 2.5737 2.5744 2.5744 7.9472 7.9472 7.9474 7.9474 8.8885 8.8885 8.8891 8.8891 k = 0.5000 0.0472 0.3454 ( 4228 PWs) bands (ev): -5.3187 -5.3187 -5.3186 -5.3186 -4.5835 -4.5835 -4.5833 -4.5833 -2.0307 -2.0307 -2.0301 -2.0301 -0.8328 -0.8328 -0.8319 -0.8319 0.0296 0.0296 0.0299 0.0299 1.0439 1.0439 1.0440 1.0440 1.9519 1.9519 1.9521 1.9521 2.5572 2.5572 2.5578 2.5578 8.0113 8.0113 8.0114 8.0114 8.8006 8.8006 8.8010 8.8010 k = 0.5000 0.0354 0.3454 ( 4232 PWs) bands (ev): -5.3257 -5.3257 -5.3256 -5.3256 -4.5893 -4.5893 -4.5892 -4.5892 -1.9461 -1.9461 -1.9456 -1.9456 -0.9258 -0.9258 -0.9251 -0.9251 0.1287 0.1287 0.1290 0.1290 0.9403 0.9403 0.9403 0.9403 1.9626 1.9626 1.9627 1.9627 2.5438 2.5438 2.5442 2.5442 8.0745 8.0745 8.0745 8.0745 8.7183 8.7183 8.7187 8.7187 k = 0.5000 0.0236 0.3454 ( 4232 PWs) bands (ev): -5.3307 -5.3307 -5.3307 -5.3307 -4.5935 -4.5935 -4.5935 -4.5935 -1.8739 -1.8739 -1.8735 -1.8735 -1.0042 -1.0042 -1.0036 -1.0036 0.2202 0.2202 0.2204 0.2204 0.8457 0.8457 0.8457 0.8457 1.9708 1.9708 1.9709 1.9709 2.5338 2.5338 2.5341 2.5341 8.1326 8.1326 8.1326 8.1326 8.6463 8.6463 8.6466 8.6466 k = 0.5000 0.0118 0.3454 ( 4236 PWs) bands (ev): -5.3337 -5.3337 -5.3337 -5.3337 -4.5961 -4.5961 -4.5960 -4.5960 -1.8232 -1.8232 -1.8229 -1.8229 -1.0586 -1.0586 -1.0582 -1.0582 0.2923 0.2923 0.2924 0.2924 0.7717 0.7717 0.7718 0.7718 1.9760 1.9760 1.9761 1.9761 2.5276 2.5276 2.5278 2.5278 8.1774 8.1774 8.1774 8.1774 8.5931 8.5931 8.5932 8.5932 k = 0.5000-0.0000 0.3454 ( 4224 PWs) bands (ev): -5.3347 -5.3347 -5.3347 -5.3347 -4.5969 -4.5969 -4.5969 -4.5969 -1.8044 -1.8044 -1.8044 -1.8044 -1.0783 -1.0783 -1.0783 -1.0783 0.3220 0.3220 0.3220 0.3220 0.7414 0.7414 0.7414 0.7414 1.9778 1.9778 1.9778 1.9778 2.5256 2.5256 2.5256 2.5256 8.1952 8.1952 8.1952 8.1952 8.5725 8.5725 8.5725 8.5725 k = 0.5000-0.0000 0.3454 ( 4224 PWs) bands (ev): -5.3347 -5.3347 -5.3347 -5.3347 -4.5969 -4.5969 -4.5969 -4.5969 -1.8044 -1.8044 -1.8044 -1.8044 -1.0783 -1.0783 -1.0783 -1.0783 0.3220 0.3220 0.3220 0.3220 0.7414 0.7414 0.7414 0.7414 1.9778 1.9778 1.9778 1.9778 2.5256 2.5256 2.5256 2.5256 8.1952 8.1952 8.1952 8.1952 8.5725 8.5725 8.5725 8.5725 k = 0.5000-0.0000 0.3335 ( 4228 PWs) bands (ev): -5.3404 -5.3404 -5.3404 -5.3404 -4.5890 -4.5890 -4.5890 -4.5890 -1.8044 -1.8044 -1.8043 -1.8043 -1.0768 -1.0768 -1.0767 -1.0767 0.3046 0.3046 0.3047 0.3047 0.7601 0.7601 0.7602 0.7602 1.9659 1.9659 1.9660 1.9660 2.5282 2.5282 2.5282 2.5282 8.1972 8.1972 8.1974 8.1974 8.5821 8.5821 8.5824 8.5824 k = 0.5000-0.0000 0.3216 ( 4230 PWs) bands (ev): -5.3570 -5.3570 -5.3569 -5.3569 -4.5660 -4.5660 -4.5660 -4.5660 -1.8042 -1.8042 -1.8040 -1.8040 -1.0723 -1.0723 -1.0720 -1.0720 0.2598 0.2598 0.2600 0.2600 0.8092 0.8092 0.8094 0.8094 1.9316 1.9316 1.9318 1.9318 2.5348 2.5348 2.5348 2.5348 8.2039 8.2039 8.2043 8.2043 8.6106 8.6106 8.6111 8.6111 k = 0.5000-0.0000 0.3097 ( 4230 PWs) bands (ev): -5.3824 -5.3824 -5.3824 -5.3824 -4.5298 -4.5298 -4.5298 -4.5298 -1.8037 -1.8037 -1.8035 -1.8035 -1.0648 -1.0648 -1.0644 -1.0644 0.1997 0.1997 0.2000 0.2000 0.8763 0.8763 0.8766 0.8766 1.8780 1.8780 1.8784 1.8784 2.5427 2.5427 2.5427 2.5427 8.2166 8.2166 8.2172 8.2172 8.6562 8.6562 8.6570 8.6570 k = 0.5000-0.0000 0.2978 ( 4226 PWs) bands (ev): -5.4145 -5.4145 -5.4145 -5.4145 -4.4826 -4.4826 -4.4826 -4.4826 -1.8029 -1.8029 -1.8027 -1.8027 -1.0547 -1.0547 -1.0541 -1.0541 0.1328 0.1328 0.1331 0.1331 0.9531 0.9531 0.9536 0.9536 1.8088 1.8088 1.8093 1.8093 2.5489 2.5489 2.5489 2.5489 8.2367 8.2367 8.2374 8.2374 8.7168 8.7168 8.7178 8.7178 k = 0.5000-0.0000 0.2859 ( 4228 PWs) bands (ev): -5.4512 -5.4512 -5.4512 -5.4512 -4.4266 -4.4266 -4.4266 -4.4266 -1.8017 -1.8017 -1.8014 -1.8014 -1.0423 -1.0423 -1.0416 -1.0416 0.0634 0.0634 0.0639 0.0639 1.0352 1.0352 1.0358 1.0358 1.7272 1.7272 1.7278 1.7278 2.5510 2.5510 2.5511 2.5511 8.2652 8.2652 8.2660 8.2660 8.7901 8.7901 8.7913 8.7913 k = 0.5000-0.0000 0.2740 ( 4230 PWs) bands (ev): -5.4908 -5.4908 -5.4907 -5.4907 -4.3636 -4.3636 -4.3635 -4.3635 -1.7998 -1.7998 -1.7995 -1.7995 -1.0283 -1.0283 -1.0274 -1.0274 -0.0057 -0.0057 -0.0051 -0.0051 1.1197 1.1197 1.1205 1.1205 1.6360 1.6360 1.6368 1.6368 2.5476 2.5476 2.5478 2.5478 8.3027 8.3027 8.3036 8.3036 8.8741 8.8741 8.8755 8.8755 k = 0.5000-0.0000 0.2621 ( 4230 PWs) bands (ev): -5.5318 -5.5318 -5.5318 -5.5318 -4.2949 -4.2949 -4.2948 -4.2948 -1.7972 -1.7972 -1.7968 -1.7968 -1.0133 -1.0133 -1.0123 -1.0123 -0.0728 -0.0728 -0.0721 -0.0721 1.2039 1.2039 1.2053 1.2053 1.5383 1.5383 1.5395 1.5395 2.5380 2.5380 2.5382 2.5382 8.3494 8.3494 8.3504 8.3504 8.9668 8.9668 8.9684 8.9684 k = 0.5000-0.0000 0.2501 ( 4250 PWs) bands (ev): -5.5735 -5.5735 -5.5734 -5.5734 -4.2216 -4.2216 -4.2215 -4.2215 -1.7936 -1.7936 -1.7932 -1.7932 -0.9984 -0.9984 -0.9971 -0.9971 -0.1365 -0.1365 -0.1357 -0.1357 1.2798 1.2798 1.2823 1.2823 1.4421 1.4421 1.4443 1.4443 2.5219 2.5219 2.5223 2.5223 8.4049 8.4049 8.4059 8.4059 9.0660 9.0660 9.0679 9.0679 k = 0.5000-0.0000 0.2382 ( 4244 PWs) bands (ev): -5.6149 -5.6149 -5.6149 -5.6149 -4.1444 -4.1444 -4.1443 -4.1443 -1.7889 -1.7889 -1.7884 -1.7884 -0.9845 -0.9845 -0.9831 -0.9831 -0.1953 -0.1953 -0.1944 -0.1944 1.2805 1.2805 1.2830 1.2830 1.4166 1.4166 1.4187 1.4187 2.4999 2.4999 2.5004 2.5004 8.4686 8.4686 8.4698 8.4698 9.1695 9.1695 9.1716 9.1716 k = 0.5000-0.0000 0.2263 ( 4242 PWs) bands (ev): -5.6557 -5.6557 -5.6557 -5.6557 -4.0640 -4.0640 -4.0640 -4.0640 -1.7829 -1.7829 -1.7823 -1.7823 -0.9735 -0.9735 -0.9718 -0.9718 -0.2476 -0.2476 -0.2465 -0.2465 1.1811 1.1811 1.1821 1.1821 1.4870 1.4870 1.4875 1.4875 2.4725 2.4725 2.4731 2.4731 8.5397 8.5397 8.5409 8.5409 9.2737 9.2737 9.2762 9.2762 k = 0.5000-0.0000 0.2144 ( 4248 PWs) bands (ev): -5.6954 -5.6954 -5.6954 -5.6954 -3.9810 -3.9810 -3.9809 -3.9809 -1.7755 -1.7755 -1.7748 -1.7748 -0.9670 -0.9670 -0.9651 -0.9651 -0.2916 -0.2916 -0.2903 -0.2903 1.0644 1.0644 1.0649 1.0649 1.5677 1.5677 1.5679 1.5679 2.4408 2.4408 2.4417 2.4417 8.6170 8.6170 8.6182 8.6182 9.3738 9.3738 9.3767 9.3767 k = 0.5000-0.0000 0.2025 ( 4250 PWs) bands (ev): -5.7338 -5.7338 -5.7337 -5.7337 -3.8957 -3.8957 -3.8956 -3.8956 -1.7664 -1.7664 -1.7657 -1.7657 -0.9669 -0.9669 -0.9649 -0.9649 -0.3253 -0.3253 -0.3239 -0.3239 0.9425 0.9425 0.9429 0.9429 1.6467 1.6467 1.6474 1.6474 2.4066 2.4066 2.4078 2.4078 8.6991 8.6991 8.7004 8.7004 9.4616 9.4616 9.4648 9.4648 k = 0.5000-0.0000 0.1906 ( 4250 PWs) bands (ev): -5.7705 -5.7705 -5.7705 -5.7705 -3.8086 -3.8086 -3.8085 -3.8085 -1.7556 -1.7556 -1.7548 -1.7548 -0.9749 -0.9749 -0.9728 -0.9728 -0.3473 -0.3473 -0.3459 -0.3459 0.8179 0.8179 0.8182 0.8182 1.7207 1.7207 1.7217 1.7217 2.3723 2.3723 2.3737 2.3737 8.7846 8.7846 8.7858 8.7858 9.5248 9.5248 9.5282 9.5282 k = 0.5000-0.0000 0.1787 ( 4254 PWs) bands (ev): -5.8056 -5.8056 -5.8055 -5.8055 -3.7200 -3.7200 -3.7199 -3.7199 -1.7429 -1.7429 -1.7420 -1.7420 -0.9917 -0.9917 -0.9895 -0.9895 -0.3570 -0.3570 -0.3556 -0.3556 0.6916 0.6916 0.6918 0.6918 1.7858 1.7858 1.7872 1.7872 2.3415 2.3415 2.3433 2.3433 8.8714 8.8714 8.8726 8.8726 9.5499 9.5499 9.5532 9.5532 k = 0.5000-0.0000 0.1668 ( 4250 PWs) bands (ev): -5.8387 -5.8387 -5.8386 -5.8386 -3.6303 -3.6303 -3.6302 -3.6302 -1.7282 -1.7282 -1.7272 -1.7272 -1.0168 -1.0168 -1.0146 -1.0146 -0.3550 -0.3550 -0.3537 -0.3537 0.5645 0.5645 0.5647 0.5647 1.8369 1.8369 1.8387 1.8387 2.3197 2.3197 2.3218 2.3218 8.9570 8.9570 8.9581 8.9581 9.5341 9.5341 9.5368 9.5368 k = 0.5000-0.0000 0.1549 ( 4250 PWs) bands (ev): -5.8698 -5.8698 -5.8698 -5.8698 -3.5400 -3.5400 -3.5399 -3.5399 -1.7115 -1.7115 -1.7104 -1.7104 -1.0490 -1.0490 -1.0468 -1.0468 -0.3429 -0.3429 -0.3417 -0.3417 0.4374 0.4374 0.4376 0.4376 1.8676 1.8676 1.8696 1.8696 2.3135 2.3135 2.3158 2.3158 9.0370 9.0370 9.0378 9.0378 9.4907 9.4907 9.4925 9.4925 k = 0.5000-0.0000 0.1429 ( 4254 PWs) bands (ev): -5.8989 -5.8989 -5.8988 -5.8988 -3.4495 -3.4495 -3.4494 -3.4494 -1.6927 -1.6927 -1.6915 -1.6915 -1.0861 -1.0861 -1.0839 -1.0839 -0.3230 -0.3230 -0.3221 -0.3221 0.3110 0.3110 0.3113 0.3113 1.8737 1.8737 1.8757 1.8757 2.3276 2.3276 2.3299 2.3299 9.1018 9.1018 9.1021 9.1021 9.4422 9.4422 9.4430 9.4430 k = 0.5000-0.0000 0.1310 ( 4248 PWs) bands (ev): -5.9258 -5.9258 -5.9257 -5.9257 -3.3593 -3.3593 -3.3592 -3.3592 -1.6720 -1.6720 -1.6707 -1.6707 -1.1262 -1.1262 -1.1240 -1.1240 -0.2980 -0.2980 -0.2972 -0.2972 0.1867 0.1867 0.1870 0.1870 1.8573 1.8573 1.8591 1.8591 2.3601 2.3601 2.3622 2.3622 9.1309 9.1309 9.1315 9.1315 9.4178 9.4178 9.4184 9.4184 k = 0.5000-0.0000 0.1191 ( 4246 PWs) bands (ev): -5.9505 -5.9505 -5.9504 -5.9504 -3.2702 -3.2702 -3.2700 -3.2700 -1.6496 -1.6496 -1.6481 -1.6481 -1.1672 -1.1672 -1.1650 -1.1650 -0.2713 -0.2713 -0.2708 -0.2708 0.0663 0.0663 0.0668 0.0668 1.8250 1.8250 1.8266 1.8266 2.4047 2.4047 2.4065 2.4065 9.1082 9.1082 9.1094 9.1094 9.4389 9.4389 9.4404 9.4404 k = 0.5000-0.0000 0.1072 ( 4246 PWs) bands (ev): -5.9729 -5.9729 -5.9729 -5.9729 -3.1827 -3.1827 -3.1825 -3.1825 -1.6261 -1.6261 -1.6245 -1.6245 -1.2069 -1.2069 -1.2046 -1.2046 -0.2506 -0.2506 -0.2505 -0.2505 -0.0433 -0.0433 -0.0426 -0.0426 1.7835 1.7835 1.7848 1.7848 2.4549 2.4549 2.4564 2.4564 9.0522 9.0522 9.0534 9.0534 9.4910 9.4910 9.4926 9.4926 k = 0.5000-0.0000 0.0953 ( 4246 PWs) bands (ev): -5.9931 -5.9931 -5.9931 -5.9931 -3.0978 -3.0978 -3.0976 -3.0976 -1.6028 -1.6028 -1.6009 -1.6009 -1.2427 -1.2427 -1.2403 -1.2403 -0.2651 -0.2651 -0.2647 -0.2647 -0.1144 -0.1144 -0.1132 -0.1132 1.7377 1.7377 1.7387 1.7387 2.5062 2.5062 2.5074 2.5074 8.9855 8.9855 8.9866 8.9866 9.5526 9.5526 9.5542 9.5542 k = 0.5000-0.0000 0.0834 ( 4234 PWs) bands (ev): -6.0110 -6.0110 -6.0110 -6.0110 -3.0166 -3.0166 -3.0164 -3.0164 -1.5820 -1.5820 -1.5799 -1.5799 -1.2711 -1.2711 -1.2685 -1.2685 -0.3440 -0.3440 -0.3437 -0.3437 -0.1175 -0.1175 -0.1164 -0.1164 1.6907 1.6907 1.6915 1.6915 2.5557 2.5557 2.5567 2.5567 8.9187 8.9187 8.9196 8.9196 9.6139 9.6139 9.6155 9.6155 k = 0.5000-0.0000 0.0715 ( 4232 PWs) bands (ev): -6.0265 -6.0265 -6.0265 -6.0265 -2.9403 -2.9403 -2.9401 -2.9401 -1.5672 -1.5672 -1.5650 -1.5650 -1.2871 -1.2871 -1.2844 -1.2844 -0.4471 -0.4471 -0.4470 -0.4470 -0.0938 -0.0938 -0.0930 -0.0930 1.6452 1.6452 1.6458 1.6458 2.6014 2.6014 2.6022 2.6022 8.8563 8.8563 8.8571 8.8571 9.6708 9.6708 9.6721 9.6721 k = 0.5000-0.0000 0.0596 ( 4234 PWs) bands (ev): -6.0397 -6.0397 -6.0397 -6.0397 -2.8705 -2.8705 -2.8704 -2.8704 -1.5621 -1.5621 -1.5600 -1.5600 -1.2856 -1.2856 -1.2831 -1.2831 -0.5527 -0.5527 -0.5527 -0.5527 -0.0658 -0.0658 -0.0652 -0.0652 1.6029 1.6029 1.6034 1.6034 2.6420 2.6420 2.6426 2.6426 8.8009 8.8009 8.8014 8.8014 9.7210 9.7210 9.7222 9.7222 k = 0.5000-0.0000 0.0476 ( 4232 PWs) bands (ev): -6.0505 -6.0505 -6.0505 -6.0505 -2.8091 -2.8091 -2.8089 -2.8089 -1.5670 -1.5670 -1.5653 -1.5653 -1.2649 -1.2649 -1.2628 -1.2628 -0.6555 -0.6555 -0.6554 -0.6554 -0.0392 -0.0392 -0.0387 -0.0387 1.5657 1.5657 1.5661 1.5661 2.6764 2.6764 2.6769 2.6769 8.7539 8.7539 8.7543 8.7543 9.7633 9.7633 9.7643 9.7643 k = 0.5000-0.0000 0.0357 ( 4228 PWs) bands (ev): -6.0589 -6.0589 -6.0589 -6.0589 -2.7580 -2.7580 -2.7579 -2.7579 -1.5782 -1.5782 -1.5770 -1.5770 -1.2279 -1.2279 -1.2263 -1.2263 -0.7529 -0.7529 -0.7527 -0.7527 -0.0164 -0.0164 -0.0160 -0.0160 1.5349 1.5349 1.5352 1.5352 2.7040 2.7040 2.7044 2.7044 8.7164 8.7164 8.7167 8.7167 9.7969 9.7969 9.7977 9.7977 k = 0.5000-0.0000 0.0238 ( 4232 PWs) bands (ev): -6.0649 -6.0649 -6.0649 -6.0649 -2.7194 -2.7194 -2.7193 -2.7193 -1.5903 -1.5903 -1.5895 -1.5895 -1.1795 -1.1795 -1.1783 -1.1783 -0.8426 -0.8426 -0.8424 -0.8424 0.0010 0.0010 0.0012 0.0012 1.5119 1.5119 1.5121 1.5121 2.7242 2.7242 2.7244 2.7244 8.6891 8.6891 8.6893 8.6893 9.8213 9.8213 9.8218 9.8218 k = 0.5000-0.0000 0.0119 ( 4236 PWs) bands (ev): -6.0685 -6.0685 -6.0685 -6.0685 -2.6953 -2.6953 -2.6953 -2.6953 -1.5992 -1.5992 -1.5988 -1.5988 -1.1273 -1.1273 -1.1266 -1.1266 -0.9189 -0.9189 -0.9186 -0.9186 0.0119 0.0119 0.0121 0.0121 1.4977 1.4977 1.4978 1.4978 2.7364 2.7364 2.7365 2.7365 8.6726 8.6726 8.6727 8.6727 9.8362 9.8362 9.8364 9.8364 k = 0.5000-0.0000-0.0000 ( 4232 PWs) bands (ev): -6.0697 -6.0697 -6.0697 -6.0697 -2.6871 -2.6871 -2.6871 -2.6871 -1.6023 -1.6023 -1.6023 -1.6023 -1.0969 -1.0969 -1.0969 -1.0969 -0.9567 -0.9567 -0.9567 -0.9567 0.0157 0.0157 0.0157 0.0157 1.4929 1.4929 1.4929 1.4929 2.7405 2.7405 2.7405 2.7405 8.6671 8.6671 8.6671 8.6671 9.8412 9.8412 9.8412 9.8412 k = 0.0000 0.0000 0.3454 ( 4238 PWs) bands (ev): -7.2391 -7.2391 -7.1133 -7.1133 -4.4640 -4.4640 -3.1247 -3.1247 -2.2961 -2.2961 -1.3427 -1.3427 0.8812 0.8812 0.9785 0.9785 1.0628 1.0628 1.0692 1.0692 1.6350 1.6350 2.0590 2.0590 2.0707 2.0707 2.2593 2.2593 2.8453 2.8453 3.1893 3.1893 7.8053 7.8053 8.2733 8.2733 8.3246 8.3246 8.9636 8.9636 k = 0.0119-0.0000 0.3454 ( 4242 PWs) bands (ev): -7.2379 -7.2379 -7.1120 -7.1120 -4.4630 -4.4630 -3.1235 -3.1235 -2.2956 -2.2956 -1.3417 -1.3417 0.8640 0.8640 0.9458 0.9458 1.0674 1.0674 1.0896 1.0896 1.6330 1.6330 2.0550 2.0550 2.0811 2.0811 2.2672 2.2672 2.8414 2.8414 3.1898 3.1898 7.8065 7.8065 8.2746 8.2746 8.3264 8.3264 8.9596 8.9596 k = 0.0238-0.0000 0.3454 ( 4244 PWs) bands (ev): -7.2341 -7.2341 -7.1081 -7.1081 -4.4602 -4.4602 -3.1198 -3.1198 -2.2941 -2.2941 -1.3388 -1.3388 0.8172 0.8172 0.8778 0.8778 1.0780 1.0780 1.1212 1.1212 1.6276 1.6276 2.0429 2.0429 2.1102 2.1102 2.2897 2.2897 2.8300 2.8300 3.1911 3.1911 7.8104 7.8104 8.2784 8.2784 8.3320 8.3320 8.9486 8.9486 k = 0.0357-0.0000 0.3454 ( 4242 PWs) bands (ev): -7.2277 -7.2277 -7.1016 -7.1016 -4.4555 -4.4555 -3.1138 -3.1138 -2.2917 -2.2917 -1.3338 -1.3338 0.7488 0.7488 0.7927 0.7927 1.0896 1.0896 1.1491 1.1491 1.6206 1.6206 2.0228 2.0228 2.1530 2.1530 2.3241 2.3241 2.8111 2.8111 3.1931 3.1931 7.8174 7.8174 8.2844 8.2844 8.3411 8.3411 8.9327 8.9327 k = 0.0476-0.0000 0.3454 ( 4240 PWs) bands (ev): -7.2188 -7.2188 -7.0925 -7.0925 -4.4490 -4.4490 -3.1052 -3.1052 -2.2884 -2.2884 -1.3270 -1.3270 0.6641 0.6641 0.6950 0.6950 1.1002 1.1002 1.1729 1.1729 1.6135 1.6135 1.9951 1.9951 2.2040 2.2040 2.3666 2.3666 2.7850 2.7850 3.1958 3.1958 7.8283 7.8283 8.2921 8.2921 8.3536 8.3536 8.9152 8.9152 k = 0.0595-0.0000 0.3454 ( 4242 PWs) bands (ev): -7.2074 -7.2074 -7.0809 -7.0809 -4.4407 -4.4407 -3.0943 -3.0943 -2.2844 -2.2844 -1.3183 -1.3183 0.5673 0.5673 0.5874 0.5874 1.1096 1.1096 1.1938 1.1938 1.6068 1.6068 1.9600 1.9600 2.2582 2.2582 2.4136 2.4136 2.7523 2.7523 3.1987 3.1987 7.8439 7.8439 8.3010 8.3010 8.3691 8.3691 8.8993 8.8993 k = 0.0714-0.0000 0.3454 ( 4242 PWs) bands (ev): -7.1935 -7.1935 -7.0666 -7.0666 -4.4306 -4.4306 -3.0809 -3.0809 -2.2799 -2.2799 -1.3079 -1.3079 0.4612 0.4612 0.4724 0.4724 1.1181 1.1181 1.2131 1.2131 1.6005 1.6005 1.9179 1.9179 2.3117 2.3117 2.4620 2.4620 2.7134 2.7134 3.2016 3.2016 7.8653 7.8653 8.3103 8.3103 8.3872 8.3872 8.8877 8.8877 k = 0.0833-0.0000 0.3454 ( 4242 PWs) bands (ev): -7.1770 -7.1770 -7.0497 -7.0497 -4.4188 -4.4188 -3.0652 -3.0652 -2.2750 -2.2750 -1.2959 -1.2959 0.3479 0.3479 0.3523 0.3523 1.1257 1.1257 1.2317 1.2317 1.5943 1.5943 1.8695 1.8695 2.3614 2.3614 2.5092 2.5092 2.6691 2.6691 3.2039 3.2039 7.8935 7.8935 8.3197 8.3197 8.4074 8.4074 8.8831 8.8831 k = 0.0952-0.0000 0.3454 ( 4240 PWs) bands (ev): -7.1580 -7.1580 -7.0303 -7.0303 -4.4053 -4.4053 -3.0470 -3.0470 -2.2702 -2.2702 -1.2825 -1.2825 0.2263 0.2263 0.2323 0.2323 1.1324 1.1324 1.2504 1.2504 1.5877 1.5877 1.8156 1.8156 2.4052 2.4052 2.5537 2.5537 2.6202 2.6202 3.2049 3.2049 7.9293 7.9293 8.3284 8.3284 8.4292 8.4292 8.8872 8.8872 k = 0.1071-0.0000 0.3454 ( 4236 PWs) bands (ev): -7.1365 -7.1365 -7.0082 -7.0082 -4.3902 -4.3902 -3.0264 -3.0264 -2.2656 -2.2656 -1.2679 -1.2679 0.0998 0.0998 0.1121 0.1121 1.1379 1.1379 1.2697 1.2697 1.5801 1.5801 1.7570 1.7570 2.4407 2.4407 2.5679 2.5679 2.5947 2.5947 3.2038 3.2038 7.9736 7.9736 8.3362 8.3362 8.4520 8.4520 8.9018 8.9018 k = 0.1190-0.0000 0.3454 ( 4240 PWs) bands (ev): -7.1125 -7.1125 -6.9836 -6.9836 -4.3735 -4.3735 -3.0034 -3.0034 -2.2618 -2.2618 -1.2527 -1.2527 -0.0276 -0.0276 -0.0089 -0.0089 1.1414 1.1414 1.2896 1.2896 1.5708 1.5708 1.6952 1.6952 2.4626 2.4626 2.5184 2.5184 2.6307 2.6307 3.1999 3.1999 8.0267 8.0267 8.3428 8.3428 8.4749 8.4749 8.9280 8.9280 k = 0.1310-0.0000 0.3454 ( 4240 PWs) bands (ev): -7.0860 -7.0860 -6.9565 -6.9565 -4.3555 -4.3555 -2.9780 -2.9780 -2.2595 -2.2595 -1.2375 -1.2375 -0.1544 -0.1544 -0.1295 -0.1295 1.1416 1.1416 1.3106 1.3106 1.5590 1.5590 1.6322 1.6322 2.4403 2.4403 2.5020 2.5020 2.6620 2.6620 3.1924 3.1924 8.0884 8.0884 8.3485 8.3485 8.4972 8.4972 8.9665 8.9665 k = 0.1429-0.0000 0.3454 ( 4234 PWs) bands (ev): -7.0570 -7.0570 -6.9267 -6.9267 -4.3362 -4.3362 -2.9502 -2.9502 -2.2592 -2.2592 -1.2233 -1.2233 -0.2786 -0.2786 -0.2481 -0.2481 1.1361 1.1361 1.3325 1.3325 1.5437 1.5437 1.5708 1.5708 2.3867 2.3867 2.5068 2.5068 2.6885 2.6885 3.1807 3.1807 8.1574 8.1574 8.3546 8.3546 8.5184 8.5184 9.0178 9.0178 k = 0.1548-0.0000 0.3454 ( 4232 PWs) bands (ev): -7.0256 -7.0256 -6.8945 -6.8945 -4.3157 -4.3157 -2.9200 -2.9200 -2.2619 -2.2619 -1.2119 -1.2119 -0.3979 -0.3979 -0.3635 -0.3635 1.1216 1.1216 1.3555 1.3555 1.5148 1.5148 1.5240 1.5240 2.3305 2.3305 2.5055 2.5055 2.7100 2.7100 3.1645 3.1645 8.2276 8.2276 8.3670 8.3670 8.5379 8.5379 9.0816 9.0816 k = 0.1667-0.0000 0.3454 ( 4238 PWs) bands (ev): -6.9917 -6.9917 -6.8597 -6.8597 -4.2943 -4.2943 -2.8875 -2.8875 -2.2685 -2.2685 -1.2062 -1.2062 -0.5087 -0.5087 -0.4740 -0.4740 1.0936 1.0936 1.3790 1.3790 1.4696 1.4696 1.4988 1.4988 2.2762 2.2762 2.4953 2.4953 2.7265 2.7265 3.1438 3.1438 8.2792 8.2792 8.4050 8.4050 8.5550 8.5550 9.1574 9.1574 k = 0.1786-0.0000 0.3454 ( 4234 PWs) bands (ev): -6.9554 -6.9554 -6.8223 -6.8223 -4.2722 -4.2722 -2.8526 -2.8526 -2.2804 -2.2804 -1.2109 -1.2109 -0.6058 -0.6058 -0.5780 -0.5780 1.0491 1.0491 1.4012 1.4012 1.4385 1.4385 1.4689 1.4689 2.2259 2.2259 2.4762 2.4762 2.7375 2.7375 3.1192 3.1192 8.2958 8.2958 8.4844 8.4844 8.5695 8.5695 9.2443 9.2443 k = 0.1905-0.0000 0.3454 ( 4224 PWs) bands (ev): -6.9166 -6.9166 -6.7825 -6.7825 -4.2495 -4.2495 -2.8154 -2.8154 -2.2989 -2.2989 -1.2323 -1.2323 -0.6830 -0.6830 -0.6732 -0.6732 0.9884 0.9884 1.4048 1.4048 1.4218 1.4218 1.4507 1.4507 2.1810 2.1810 2.4483 2.4483 2.7423 2.7423 3.0916 3.0916 8.2941 8.2941 8.5803 8.5803 8.5885 8.5885 9.3404 9.3404 k = 0.2024-0.0000 0.3454 ( 4226 PWs) bands (ev): -6.8754 -6.8754 -6.7402 -6.7402 -4.2266 -4.2266 -2.7760 -2.7760 -2.3252 -2.3252 -1.2761 -1.2761 -0.7611 -0.7611 -0.7311 -0.7311 0.9146 0.9146 1.3645 1.3645 1.4161 1.4161 1.4689 1.4689 2.1425 2.1425 2.4124 2.4124 2.7398 2.7398 3.0626 3.0626 8.2849 8.2849 8.5892 8.5892 8.7032 8.7032 9.4433 9.4433 k = 0.2143-0.0000 0.3454 ( 4232 PWs) bands (ev): -6.8319 -6.8319 -6.6953 -6.6953 -4.2038 -4.2038 -2.7344 -2.7344 -2.3607 -2.3607 -1.3424 -1.3424 -0.8362 -0.8362 -0.7534 -0.7534 0.8318 0.8318 1.3072 1.3072 1.4187 1.4187 1.4959 1.4959 2.1106 2.1106 2.3691 2.3691 2.7283 2.7283 3.0343 3.0343 8.2714 8.2714 8.5941 8.5941 8.8259 8.8259 9.5487 9.5487 k = 0.2262-0.0000 0.3454 ( 4224 PWs) bands (ev): -6.7859 -6.7859 -6.6480 -6.6480 -4.1816 -4.1816 -2.6908 -2.6908 -2.4060 -2.4060 -1.4255 -1.4255 -0.8993 -0.8993 -0.7532 -0.7532 0.7431 0.7431 1.2404 1.2404 1.4267 1.4267 1.5249 1.5249 2.0850 2.0850 2.3197 2.3197 2.7063 2.7063 3.0090 3.0090 8.2549 8.2549 8.5954 8.5954 8.9523 8.9523 9.6486 9.6486 k = 0.2381-0.0000 0.3454 ( 4222 PWs) bands (ev): -6.7377 -6.7377 -6.5983 -6.5983 -4.1604 -4.1604 -2.6458 -2.6458 -2.4611 -2.4611 -1.5180 -1.5180 -0.9499 -0.9499 -0.7373 -0.7373 0.6508 0.6508 1.1658 1.1658 1.4382 1.4382 1.5548 1.5548 2.0646 2.0646 2.2652 2.2652 2.6727 2.6727 2.9880 2.9880 8.2362 8.2362 8.5932 8.5932 9.0783 9.0783 9.7289 9.7289 k = 0.2500-0.0000 0.3454 ( 4226 PWs) bands (ev): -6.6872 -6.6872 -6.5462 -6.5462 -4.1409 -4.1409 -2.6042 -2.6042 -2.5212 -2.5212 -1.6143 -1.6143 -0.9881 -0.9881 -0.7108 -0.7108 0.5566 0.5566 1.0849 1.0849 1.4519 1.4519 1.5847 1.5847 2.0477 2.0477 2.2078 2.2078 2.6282 2.6282 2.9717 2.9717 8.2159 8.2159 8.5874 8.5874 9.1975 9.1975 9.7701 9.7701 k = 0.2619-0.0000 0.3454 ( 4230 PWs) bands (ev): -6.6344 -6.6344 -6.4917 -6.4917 -4.1236 -4.1236 -2.6213 -2.6213 -2.5302 -2.5302 -1.7103 -1.7103 -1.0149 -1.0149 -0.6772 -0.6772 0.4618 0.4618 0.9990 0.9990 1.4669 1.4669 1.6135 1.6135 2.0315 2.0315 2.1510 2.1510 2.5742 2.5742 2.9589 2.9589 8.1946 8.1946 8.5784 8.5784 9.2989 9.2989 9.7627 9.7627 k = 0.2738-0.0000 0.3454 ( 4230 PWs) bands (ev): -6.5793 -6.5793 -6.4348 -6.4348 -4.1093 -4.1093 -2.7008 -2.7008 -2.4833 -2.4833 -1.8032 -1.8032 -1.0316 -1.0316 -0.6384 -0.6384 0.3676 0.3676 0.9094 0.9094 1.4826 1.4826 1.6395 1.6395 2.0093 2.0093 2.1029 2.1029 2.5129 2.5129 2.9486 2.9486 8.1728 8.1728 8.5664 8.5664 9.3673 9.3673 9.7182 9.7182 k = 0.2857-0.0000 0.3454 ( 4228 PWs) bands (ev): -6.5221 -6.5221 -6.3757 -6.3757 -4.0990 -4.0990 -2.7927 -2.7927 -2.4292 -2.4292 -1.8907 -1.8907 -1.0402 -1.0402 -0.5958 -0.5958 0.2753 0.2753 0.8171 0.8171 1.4983 1.4983 1.6589 1.6589 1.9742 1.9742 2.0740 2.0740 2.4462 2.4462 2.9393 2.9393 8.1511 8.1511 8.5517 8.5517 9.3906 9.3906 9.6527 9.6527 k = 0.2976-0.0000 0.3454 ( 4224 PWs) bands (ev): -6.4628 -6.4628 -6.3143 -6.3143 -4.0935 -4.0935 -2.8916 -2.8916 -2.3720 -2.3720 -1.9712 -1.9712 -1.0429 -1.0429 -0.5505 -0.5505 0.1862 0.1862 0.7231 0.7231 1.5134 1.5134 1.6641 1.6641 1.9361 1.9361 2.0617 2.0617 2.3759 2.3759 2.9301 2.9301 8.1300 8.1300 8.5347 8.5347 9.3728 9.3728 9.5765 9.5765 k = 0.3095-0.0000 0.3454 ( 4220 PWs) bands (ev): -6.4014 -6.4014 -6.2507 -6.2507 -4.0937 -4.0937 -2.9955 -2.9955 -2.3122 -2.3122 -2.0431 -2.0431 -1.0420 -1.0420 -0.5035 -0.5035 0.1018 0.1018 0.6287 0.6287 1.5269 1.5269 1.6449 1.6449 1.9139 1.9139 2.0576 2.0576 2.3036 2.3036 2.9204 2.9204 8.1101 8.1101 8.5159 8.5159 9.3284 9.3284 9.4951 9.4951 k = 0.3214-0.0000 0.3454 ( 4216 PWs) bands (ev): -6.3380 -6.3380 -6.1850 -6.1850 -4.1005 -4.1005 -3.1031 -3.1031 -2.2501 -2.2501 -2.1051 -2.1051 -1.0402 -1.0402 -0.4558 -0.4558 0.0242 0.0242 0.5351 0.5351 1.5378 1.5378 1.5981 1.5981 1.9146 1.9146 2.0576 2.0576 2.2310 2.2310 2.9096 2.9096 8.0919 8.0919 8.4959 8.4959 9.2700 9.2700 9.4113 9.4113 k = 0.3333-0.0000 0.3454 ( 4212 PWs) bands (ev): -6.2727 -6.2727 -6.1173 -6.1173 -4.1147 -4.1147 -3.2132 -3.2132 -2.1862 -2.1862 -2.1558 -2.1558 -1.0405 -1.0405 -0.4088 -0.4088 -0.0445 -0.0445 0.4439 0.4439 1.5294 1.5294 1.5468 1.5468 1.9312 1.9312 2.0608 2.0608 2.1603 2.1603 2.8975 2.8975 8.0757 8.0757 8.4750 8.4750 9.2051 9.2051 9.3270 9.3270 k = 0.3452-0.0000 0.3454 ( 4212 PWs) bands (ev): -6.2055 -6.2055 -6.0477 -6.0477 -4.1368 -4.1368 -3.3250 -3.3250 -2.1958 -2.1958 -2.1190 -2.1190 -1.0460 -1.0460 -0.3649 -0.3649 -0.1016 -0.1016 0.3576 0.3576 1.4531 1.4531 1.5465 1.5465 1.9545 1.9545 2.0674 2.0674 2.0940 2.0940 2.8836 2.8836 8.0621 8.0621 8.4538 8.4538 9.1380 9.1380 9.2433 9.2433 k = 0.3571-0.0000 0.3454 ( 4214 PWs) bands (ev): -6.1367 -6.1367 -5.9764 -5.9764 -4.1668 -4.1668 -3.4376 -3.4376 -2.2228 -2.2228 -2.0505 -2.0505 -1.0598 -1.0598 -0.3279 -0.3279 -0.1445 -0.1445 0.2803 0.2803 1.3696 1.3696 1.5385 1.5385 1.9781 1.9781 2.0344 2.0344 2.0799 2.0799 2.8679 2.8679 8.0515 8.0515 8.4327 8.4327 9.0710 9.0710 9.1611 9.1611 k = 0.3690-0.0000 0.3454 ( 4214 PWs) bands (ev): -6.0664 -6.0664 -5.9036 -5.9036 -4.2047 -4.2047 -3.5504 -3.5504 -2.2377 -2.2377 -1.9799 -1.9799 -1.0842 -1.0842 -0.3047 -0.3047 -0.1712 -0.1712 0.2189 0.2189 1.2825 1.2825 1.5186 1.5186 1.9856 1.9856 1.9973 1.9973 2.0996 2.0996 2.8503 2.8503 8.0441 8.0441 8.4121 8.4121 9.0056 9.0056 9.0810 9.0810 k = 0.3810-0.0000 0.3454 ( 4212 PWs) bands (ev): -5.9947 -5.9947 -5.8296 -5.8296 -4.2496 -4.2496 -3.6629 -3.6629 -2.2406 -2.2406 -1.9073 -1.9073 -1.1203 -1.1203 -0.3040 -0.3040 -0.1808 -0.1808 0.1824 0.1824 1.1935 1.1935 1.4844 1.4844 1.9508 1.9508 2.0091 2.0091 2.1275 2.1275 2.8306 2.8306 8.0401 8.0401 8.3923 8.3923 8.9428 8.9428 9.0038 9.0038 k = 0.3929-0.0000 0.3454 ( 4214 PWs) bands (ev): -5.9218 -5.9218 -5.7547 -5.7547 -4.3005 -4.3005 -3.7743 -3.7743 -2.2324 -2.2324 -1.8327 -1.8327 -1.1675 -1.1675 -0.3320 -0.3320 -0.1741 -0.1741 0.1772 0.1772 1.1033 1.1033 1.4360 1.4360 1.9292 1.9292 2.0155 2.0155 2.1617 2.1617 2.8089 2.8089 8.0399 8.0399 8.3734 8.3734 8.8832 8.8832 8.9300 8.9300 k = 0.4048-0.0000 0.3454 ( 4228 PWs) bands (ev): -5.8481 -5.8481 -5.6797 -5.6797 -4.3560 -4.3560 -3.8844 -3.8844 -2.2138 -2.2138 -1.7564 -1.7564 -1.2242 -1.2242 -0.3860 -0.3860 -0.1527 -0.1527 0.2005 0.2005 1.0128 1.0128 1.3754 1.3754 1.9189 1.9189 2.0182 2.0182 2.1995 2.1995 2.7850 2.7850 8.0435 8.0435 8.3556 8.3556 8.8274 8.8274 8.8603 8.8603 k = 0.4167-0.0000 0.3454 ( 4232 PWs) bands (ev): -5.7740 -5.7740 -5.6052 -5.6052 -4.4143 -4.4143 -3.9924 -3.9924 -2.1858 -2.1858 -1.6783 -1.6783 -1.2881 -1.2881 -0.4573 -0.4573 -0.1189 -0.1189 0.2437 0.2437 0.9224 0.9224 1.3060 1.3060 1.9170 1.9170 2.0184 2.0184 2.2396 2.2396 2.7590 2.7590 8.0511 8.0511 8.3386 8.3386 8.7759 8.7759 8.7957 8.7957 k = 0.4286-0.0000 0.3454 ( 4234 PWs) bands (ev): -5.6999 -5.6999 -5.5328 -5.5328 -4.4731 -4.4731 -4.0978 -4.0978 -2.1493 -2.1493 -1.5993 -1.5993 -1.3564 -1.3564 -0.5387 -0.5387 -0.0748 -0.0748 0.2995 0.2995 0.8324 0.8324 1.2307 1.2307 1.9206 1.9206 2.0166 2.0166 2.2807 2.2807 2.7310 2.7310 8.0624 8.0624 8.3222 8.3222 8.7288 8.7288 8.7370 8.7370 k = 0.4405-0.0000 0.3454 ( 4230 PWs) bands (ev): -5.6267 -5.6267 -5.4645 -5.4645 -4.5293 -4.5293 -4.1996 -4.1996 -2.1054 -2.1054 -1.5230 -1.5230 -1.4235 -1.4235 -0.6255 -0.6255 -0.0223 -0.0223 0.3635 0.3635 0.7433 0.7433 1.1516 1.1516 1.9277 1.9277 2.0133 2.0133 2.3223 2.3223 2.7010 2.7010 8.0776 8.0776 8.3056 8.3056 8.6844 8.6844 8.6880 8.6880 k = 0.4524-0.0000 0.3454 ( 4228 PWs) bands (ev): -5.5552 -5.5552 -5.4035 -5.4035 -4.5789 -4.5789 -4.2970 -4.2970 -2.0550 -2.0550 -1.5176 -1.5176 -1.4199 -1.4199 -0.7152 -0.7152 0.0369 0.0369 0.4329 0.4329 0.6555 0.6555 1.0704 1.0704 1.9369 1.9369 2.0085 2.0085 2.3639 2.3639 2.6692 2.6692 8.0962 8.0962 8.2879 8.2879 8.6417 8.6417 8.6512 8.6512 k = 0.4643-0.0000 0.3454 ( 4230 PWs) bands (ev): -5.4873 -5.4873 -5.3547 -5.3547 -4.6164 -4.6164 -4.3884 -4.3884 -1.9989 -1.9989 -1.5868 -1.5868 -1.3406 -1.3406 -0.8060 -0.8060 0.1018 0.1018 0.5061 0.5061 0.5692 0.5692 0.9880 0.9880 1.9470 1.9470 2.0025 2.0025 2.4054 2.4054 2.6356 2.6356 8.1180 8.1180 8.2683 8.2683 8.6083 8.6083 8.6207 8.6207 k = 0.4762-0.0000 0.3454 ( 4228 PWs) bands (ev): -5.4252 -5.4252 -5.3242 -5.3242 -4.6349 -4.6349 -4.4714 -4.4714 -1.9379 -1.9379 -1.6603 -1.6603 -1.2551 -1.2551 -0.8972 -0.8972 0.1714 0.1714 0.4843 0.4843 0.5827 0.5827 0.9053 0.9053 1.9575 1.9575 1.9953 1.9953 2.4463 2.4463 2.6004 2.6004 8.1423 8.1423 8.2462 8.2462 8.5856 8.5856 8.5969 8.5969 k = 0.4881-0.0000 0.3454 ( 4232 PWs) bands (ev): -5.3727 -5.3727 -5.3173 -5.3173 -4.6289 -4.6289 -4.5425 -4.5425 -1.8729 -1.8729 -1.7333 -1.7333 -1.1674 -1.1674 -0.9882 -0.9882 0.2450 0.2450 0.4019 0.4019 0.6612 0.6612 0.8230 0.8230 1.9679 1.9679 1.9870 1.9870 2.4864 2.4864 2.5636 2.5636 8.1684 8.1684 8.2215 8.2215 8.5738 8.5738 8.5805 8.5805 k = 0.5000-0.0000 0.3454 ( 4224 PWs) bands (ev): -5.3347 -5.3347 -5.3347 -5.3347 -4.5969 -4.5969 -4.5969 -4.5969 -1.8044 -1.8044 -1.8044 -1.8044 -1.0783 -1.0783 -1.0783 -1.0783 0.3220 0.3220 0.3220 0.3220 0.7414 0.7414 0.7414 0.7414 1.9778 1.9778 1.9778 1.9778 2.5256 2.5256 2.5256 2.5256 8.1952 8.1952 8.1952 8.1952 8.5725 8.5725 8.5725 8.5725 Writing output data file SiH4.save init_run : 0.14s CPU 0.29s WALL ( 1 calls) electrons : 97.10s CPU 98.82s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 97.10s CPU 98.81s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.05s CPU 0.06s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.04s WALL ( 305 calls) cegterg : 86.36s CPU 87.58s WALL ( 341 calls) Called by sum_band: Called by *egterg: h_psi : 51.62s CPU 52.49s WALL ( 6008 calls) s_psi : 3.87s CPU 3.95s WALL ( 6008 calls) g_psi : 0.17s CPU 0.16s WALL ( 5362 calls) cdiaghg : 29.72s CPU 30.22s WALL ( 5667 calls) cegterg:over : 3.19s CPU 3.30s WALL ( 5362 calls) cegterg:upda : 3.08s CPU 3.02s WALL ( 5362 calls) cegterg:last : 1.52s CPU 1.52s WALL ( 963 calls) cdiaghg:chol : 1.74s CPU 1.70s WALL ( 5667 calls) cdiaghg:inve : 0.88s CPU 0.96s WALL ( 5667 calls) cdiaghg:para : 1.67s CPU 1.72s WALL ( 11334 calls) Called by h_psi: h_psi:vloc : 42.00s CPU 42.76s WALL ( 6008 calls) h_psi:vnl : 9.42s CPU 9.59s WALL ( 6008 calls) add_vuspsi : 4.57s CPU 4.71s WALL ( 6008 calls) General routines calbec : 4.84s CPU 4.86s WALL ( 6008 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 39.50s CPU 40.13s WALL ( 552152 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.13s CPU 0.17s WALL ( 610 calls) Parallel routines fft_scatter : 16.52s CPU 17.16s WALL ( 552175 calls) PWSCF : 1m48.68s CPU 2m 0.38s WALL This run was terminated on: 18:40: 2 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=