Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:44: 3 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: ./CaxFeSix2.save/ file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 61 41 12 1132 614 100 Max 62 42 13 1134 634 102 Sum 2201 1483 435 40787 22413 3623 bravais-lattice index = 14 lattice parameter (alat) = 10.9685 a.u. unit-cell volume = 533.0761 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 34.00 number of Kohn-Sham states= 42 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 274.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.968463 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.769783 celldm(5)= -0.769783 celldm(6)= 0.539566 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.539566 0.841944 0.000000 ) a(3) = ( -0.769783 -0.420972 0.479810 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.640857 1.042080 ) b(2) = ( 0.000000 1.187728 1.042080 ) b(3) = ( 0.000000 0.000000 2.084160 ) PseudoPot. # 1 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 Fe 8.00 55.84500 Fe( 1.00) Ca 10.00 40.07800 Ca( 1.00) Si 4.00 28.08550 Si( 1.00) 4 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 1 1 1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 361 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027701 k( 2) = ( 0.0000000 0.0000000 0.0182821), wk = 0.0027701 k( 3) = ( 0.0000000 0.0000000 0.0365642), wk = 0.0027701 k( 4) = ( 0.0000000 0.0000000 0.0548463), wk = 0.0027701 k( 5) = ( 0.0000000 0.0000000 0.0731284), wk = 0.0027701 k( 6) = ( 0.0000000 0.0000000 0.0914105), wk = 0.0027701 k( 7) = ( 0.0000000 0.0000000 0.1096926), wk = 0.0027701 k( 8) = ( 0.0000000 0.0000000 0.1279747), wk = 0.0027701 k( 9) = ( 0.0000000 0.0000000 0.1462569), wk = 0.0027701 k( 10) = ( 0.0000000 0.0000000 0.1645390), wk = 0.0027701 k( 11) = ( 0.0000000 0.0000000 0.1828211), wk = 0.0027701 k( 12) = ( 0.0000000 0.0000000 0.2011032), wk = 0.0027701 k( 13) = ( 0.0000000 0.0000000 0.2193853), wk = 0.0027701 k( 14) = ( 0.0000000 0.0000000 0.2376674), wk = 0.0027701 k( 15) = ( 0.0000000 0.0000000 0.2559495), wk = 0.0027701 k( 16) = ( 0.0000000 0.0000000 0.2742316), wk = 0.0027701 k( 17) = ( 0.0000000 0.0000000 0.2925137), wk = 0.0027701 k( 18) = ( 0.0000000 0.0000000 0.3107958), wk = 0.0027701 k( 19) = ( 0.0000000 0.0000000 0.3290779), wk = 0.0027701 k( 20) = ( 0.0000000 0.0000000 0.3473600), wk = 0.0027701 k( 21) = ( 0.0000000 0.0000000 0.3656421), wk = 0.0027701 k( 22) = ( 0.0000000 0.0000000 0.3839242), wk = 0.0027701 k( 23) = ( 0.0000000 0.0000000 0.4022064), wk = 0.0027701 k( 24) = ( 0.0000000 0.0000000 0.4204885), wk = 0.0027701 k( 25) = ( 0.0000000 0.0000000 0.4387706), wk = 0.0027701 k( 26) = ( 0.0000000 0.0000000 0.4570527), wk = 0.0027701 k( 27) = ( 0.0000000 0.0000000 0.4753348), wk = 0.0027701 k( 28) = ( 0.0000000 0.0000000 0.4936169), wk = 0.0027701 k( 29) = ( 0.0000000 0.0000000 0.5118990), wk = 0.0027701 k( 30) = ( 0.0000000 0.0000000 0.5301811), wk = 0.0027701 k( 31) = ( 0.0000000 0.0000000 0.5484632), wk = 0.0027701 k( 32) = ( 0.0000000 0.0000000 0.5667453), wk = 0.0027701 k( 33) = ( 0.0000000 0.0000000 0.5850274), wk = 0.0027701 k( 34) = ( 0.0000000 0.0000000 0.6033095), wk = 0.0027701 k( 35) = ( 0.0000000 0.0000000 0.6215916), wk = 0.0027701 k( 36) = ( 0.0000000 0.0000000 0.6398737), wk = 0.0027701 k( 37) = ( 0.0000000 0.0000000 0.6581558), wk = 0.0027701 k( 38) = ( 0.0000000 0.0000000 0.6764379), wk = 0.0027701 k( 39) = ( 0.0000000 0.0000000 0.6947200), wk = 0.0027701 k( 40) = ( 0.0000000 0.0000000 0.7130022), wk = 0.0027701 k( 41) = ( 0.0000000 0.0000000 0.7312843), wk = 0.0027701 k( 42) = ( 0.0000000 0.0000000 0.7495664), wk = 0.0027701 k( 43) = ( 0.0000000 0.0000000 0.7678485), wk = 0.0027701 k( 44) = ( 0.0000000 0.0000000 0.7861306), wk = 0.0027701 k( 45) = ( 0.0000000 0.0000000 0.8044127), wk = 0.0027701 k( 46) = ( 0.0000000 0.0000000 0.8226948), wk = 0.0027701 k( 47) = ( 0.0000000 0.0000000 0.8409769), wk = 0.0027701 k( 48) = ( 0.0000000 0.0000000 0.8592590), wk = 0.0027701 k( 49) = ( 0.0000000 0.0000000 0.8775411), wk = 0.0027701 k( 50) = ( 0.0000000 0.0000000 0.8958232), wk = 0.0027701 k( 51) = ( 0.0000000 0.0000000 0.9141053), wk = 0.0027701 k( 52) = ( 0.0000000 0.0000000 0.9323874), wk = 0.0027701 k( 53) = ( 0.0000000 0.0000000 0.9506695), wk = 0.0027701 k( 54) = ( 0.0000000 0.0000000 0.9689517), wk = 0.0027701 k( 55) = ( 0.0000000 0.0000000 0.9872338), wk = 0.0027701 k( 56) = ( 0.0000000 0.0000000 1.0055159), wk = 0.0027701 k( 57) = ( 0.0000000 0.0000000 1.0237980), wk = 0.0027701 k( 58) = ( 0.0000000 0.0000000 1.0420801), wk = 0.0027701 k( 59) = ( 0.0000000 0.0000000 1.0420801), wk = 0.0027701 k( 60) = ( -0.0083074 0.0151909 1.0420801), wk = 0.0027701 k( 61) = ( -0.0166149 0.0303817 1.0420801), wk = 0.0027701 k( 62) = ( -0.0249223 0.0455726 1.0420801), wk = 0.0027701 k( 63) = ( -0.0332298 0.0607634 1.0420801), wk = 0.0027701 k( 64) = ( -0.0415372 0.0759543 1.0420801), wk = 0.0027701 k( 65) = ( -0.0498446 0.0911451 1.0420801), wk = 0.0027701 k( 66) = ( -0.0581521 0.1063360 1.0420801), wk = 0.0027701 k( 67) = ( -0.0664595 0.1215269 1.0420801), wk = 0.0027701 k( 68) = ( -0.0747669 0.1367177 1.0420801), wk = 0.0027701 k( 69) = ( -0.0747669 0.1367177 1.0420801), wk = 0.0027701 k( 70) = ( -0.0810204 0.1481526 1.0290469), wk = 0.0027701 k( 71) = ( -0.0872738 0.1595876 1.0160138), wk = 0.0027701 k( 72) = ( -0.0935272 0.1710225 1.0029807), wk = 0.0027701 k( 73) = ( -0.0997806 0.1824574 0.9899475), wk = 0.0027701 k( 74) = ( -0.1060341 0.1938923 0.9769144), wk = 0.0027701 k( 75) = ( -0.1122875 0.2053273 0.9638812), wk = 0.0027701 k( 76) = ( -0.1185409 0.2167622 0.9508481), wk = 0.0027701 k( 77) = ( -0.1247944 0.2281971 0.9378149), wk = 0.0027701 k( 78) = ( -0.1310478 0.2396320 0.9247818), wk = 0.0027701 k( 79) = ( -0.1373012 0.2510670 0.9117486), wk = 0.0027701 k( 80) = ( -0.1435547 0.2625019 0.8987155), wk = 0.0027701 k( 81) = ( -0.1498081 0.2739368 0.8856824), wk = 0.0027701 k( 82) = ( -0.1560615 0.2853717 0.8726492), wk = 0.0027701 k( 83) = ( -0.1623149 0.2968067 0.8596161), wk = 0.0027701 k( 84) = ( -0.1685684 0.3082416 0.8465829), wk = 0.0027701 k( 85) = ( -0.1748218 0.3196765 0.8335498), wk = 0.0027701 k( 86) = ( -0.1810752 0.3311114 0.8205166), wk = 0.0027701 k( 87) = ( -0.1873286 0.3425464 0.8074835), wk = 0.0027701 k( 88) = ( -0.1935821 0.3539813 0.7944503), wk = 0.0027701 k( 89) = ( -0.1998355 0.3654162 0.7814172), wk = 0.0027701 k( 90) = ( -0.2060889 0.3768511 0.7683841), wk = 0.0027701 k( 91) = ( -0.2123424 0.3882861 0.7553509), wk = 0.0027701 k( 92) = ( -0.2185958 0.3997210 0.7423178), wk = 0.0027701 k( 93) = ( -0.2248492 0.4111559 0.7292846), wk = 0.0027701 k( 94) = ( -0.2311026 0.4225908 0.7162515), wk = 0.0027701 k( 95) = ( -0.2373561 0.4340257 0.7032183), wk = 0.0027701 k( 96) = ( -0.2436095 0.4454607 0.6901852), wk = 0.0027701 k( 97) = ( -0.2498629 0.4568956 0.6771521), wk = 0.0027701 k( 98) = ( -0.2561163 0.4683305 0.6641189), wk = 0.0027701 k( 99) = ( -0.2623698 0.4797654 0.6510858), wk = 0.0027701 k( 100) = ( -0.2686232 0.4912004 0.6380526), wk = 0.0027701 k( 101) = ( -0.2748766 0.5026353 0.6250195), wk = 0.0027701 k( 102) = ( -0.2811301 0.5140702 0.6119863), wk = 0.0027701 k( 103) = ( -0.2873835 0.5255051 0.5989532), wk = 0.0027701 k( 104) = ( -0.2873835 0.5255051 0.5989532), wk = 0.0027701 k( 105) = ( -0.2811360 0.5140811 0.5859325), wk = 0.0027701 k( 106) = ( -0.2748885 0.5026571 0.5729117), wk = 0.0027701 k( 107) = ( -0.2686411 0.4912331 0.5598910), wk = 0.0027701 k( 108) = ( -0.2623936 0.4798091 0.5468703), wk = 0.0027701 k( 109) = ( -0.2561461 0.4683850 0.5338496), wk = 0.0027701 k( 110) = ( -0.2498987 0.4569610 0.5208289), wk = 0.0027701 k( 111) = ( -0.2436512 0.4455370 0.5078081), wk = 0.0027701 k( 112) = ( -0.2374037 0.4341130 0.4947874), wk = 0.0027701 k( 113) = ( -0.2311563 0.4226889 0.4817667), wk = 0.0027701 k( 114) = ( -0.2249088 0.4112649 0.4687460), wk = 0.0027701 k( 115) = ( -0.2186613 0.3998409 0.4557253), wk = 0.0027701 k( 116) = ( -0.2124139 0.3884168 0.4427045), wk = 0.0027701 k( 117) = ( -0.2061664 0.3769928 0.4296838), wk = 0.0027701 k( 118) = ( -0.1999189 0.3655688 0.4166631), wk = 0.0027701 k( 119) = ( -0.1936715 0.3541448 0.4036424), wk = 0.0027701 k( 120) = ( -0.1874240 0.3427207 0.3906216), wk = 0.0027701 k( 121) = ( -0.1811765 0.3312967 0.3776009), wk = 0.0027701 k( 122) = ( -0.1749291 0.3198727 0.3645802), wk = 0.0027701 k( 123) = ( -0.1686816 0.3084487 0.3515595), wk = 0.0027701 k( 124) = ( -0.1624341 0.2970247 0.3385388), wk = 0.0027701 k( 125) = ( -0.1561867 0.2856006 0.3255180), wk = 0.0027701 k( 126) = ( -0.1499392 0.2741766 0.3124973), wk = 0.0027701 k( 127) = ( -0.1436917 0.2627526 0.2994766), wk = 0.0027701 k( 128) = ( -0.1374443 0.2513285 0.2864559), wk = 0.0027701 k( 129) = ( -0.1311968 0.2399045 0.2734351), wk = 0.0027701 k( 130) = ( -0.1249493 0.2284805 0.2604144), wk = 0.0027701 k( 131) = ( -0.1187019 0.2170565 0.2473937), wk = 0.0027701 k( 132) = ( -0.1124544 0.2056324 0.2343730), wk = 0.0027701 k( 133) = ( -0.1062069 0.1942084 0.2213523), wk = 0.0027701 k( 134) = ( -0.0999595 0.1827844 0.2083315), wk = 0.0027701 k( 135) = ( -0.0937120 0.1713604 0.1953108), wk = 0.0027701 k( 136) = ( -0.0874645 0.1599364 0.1822901), wk = 0.0027701 k( 137) = ( -0.0812171 0.1485123 0.1692694), wk = 0.0027701 k( 138) = ( -0.0749696 0.1370883 0.1562487), wk = 0.0027701 k( 139) = ( -0.0687221 0.1256643 0.1432279), wk = 0.0027701 k( 140) = ( -0.0624747 0.1142403 0.1302072), wk = 0.0027701 k( 141) = ( -0.0562272 0.1028162 0.1171865), wk = 0.0027701 k( 142) = ( -0.0499797 0.0913922 0.1041658), wk = 0.0027701 k( 143) = ( -0.0437323 0.0799682 0.0911451), wk = 0.0027701 k( 144) = ( -0.0374848 0.0685441 0.0781243), wk = 0.0027701 k( 145) = ( -0.0312373 0.0571201 0.0651036), wk = 0.0027701 k( 146) = ( -0.0249899 0.0456961 0.0520829), wk = 0.0027701 k( 147) = ( -0.0187424 0.0342721 0.0390622), wk = 0.0027701 k( 148) = ( -0.0124949 0.0228480 0.0260414), wk = 0.0027701 k( 149) = ( -0.0062475 0.0114240 0.0130207), wk = 0.0027701 k( 150) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027701 k( 151) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027701 k( 152) = ( 0.0161290 0.0088205 0.0000000), wk = 0.0027701 k( 153) = ( 0.0322581 0.0176410 0.0000000), wk = 0.0027701 k( 154) = ( 0.0483871 0.0264615 0.0000000), wk = 0.0027701 k( 155) = ( 0.0645161 0.0352820 0.0000000), wk = 0.0027701 k( 156) = ( 0.0806452 0.0441025 0.0000000), wk = 0.0027701 k( 157) = ( 0.0967742 0.0529230 0.0000000), wk = 0.0027701 k( 158) = ( 0.1129032 0.0617435 0.0000000), wk = 0.0027701 k( 159) = ( 0.1290323 0.0705640 0.0000000), wk = 0.0027701 k( 160) = ( 0.1451613 0.0793845 0.0000000), wk = 0.0027701 k( 161) = ( 0.1612903 0.0882050 0.0000000), wk = 0.0027701 k( 162) = ( 0.1774194 0.0970255 0.0000000), wk = 0.0027701 k( 163) = ( 0.1935484 0.1058460 0.0000000), wk = 0.0027701 k( 164) = ( 0.2096774 0.1146665 0.0000000), wk = 0.0027701 k( 165) = ( 0.2258064 0.1234870 0.0000000), wk = 0.0027701 k( 166) = ( 0.2419355 0.1323075 0.0000000), wk = 0.0027701 k( 167) = ( 0.2580645 0.1411280 0.0000000), wk = 0.0027701 k( 168) = ( 0.2741936 0.1499485 0.0000000), wk = 0.0027701 k( 169) = ( 0.2903226 0.1587690 0.0000000), wk = 0.0027701 k( 170) = ( 0.3064516 0.1675895 0.0000000), wk = 0.0027701 k( 171) = ( 0.3225807 0.1764100 0.0000000), wk = 0.0027701 k( 172) = ( 0.3387097 0.1852305 0.0000000), wk = 0.0027701 k( 173) = ( 0.3548387 0.1940510 0.0000000), wk = 0.0027701 k( 174) = ( 0.3709677 0.2028715 0.0000000), wk = 0.0027701 k( 175) = ( 0.3870968 0.2116920 0.0000000), wk = 0.0027701 k( 176) = ( 0.4032258 0.2205125 0.0000000), wk = 0.0027701 k( 177) = ( 0.4193548 0.2293330 0.0000000), wk = 0.0027701 k( 178) = ( 0.4354839 0.2381535 0.0000000), wk = 0.0027701 k( 179) = ( 0.4516129 0.2469740 0.0000000), wk = 0.0027701 k( 180) = ( 0.4677419 0.2557945 0.0000000), wk = 0.0027701 k( 181) = ( 0.4838710 0.2646150 0.0000000), wk = 0.0027701 k( 182) = ( 0.5000000 0.2734354 0.0000000), wk = 0.0027701 k( 183) = ( 0.5000000 0.2734354 0.0000000), wk = 0.0027701 k( 184) = ( 0.4937466 0.2848704 0.0130331), wk = 0.0027701 k( 185) = ( 0.4874931 0.2963053 0.0260663), wk = 0.0027701 k( 186) = ( 0.4812397 0.3077402 0.0390994), wk = 0.0027701 k( 187) = ( 0.4749863 0.3191751 0.0521326), wk = 0.0027701 k( 188) = ( 0.4687329 0.3306101 0.0651657), wk = 0.0027701 k( 189) = ( 0.4624794 0.3420450 0.0781989), wk = 0.0027701 k( 190) = ( 0.4562260 0.3534799 0.0912320), wk = 0.0027701 k( 191) = ( 0.4499726 0.3649148 0.1042652), wk = 0.0027701 k( 192) = ( 0.4437192 0.3763498 0.1172983), wk = 0.0027701 k( 193) = ( 0.4374657 0.3877847 0.1303314), wk = 0.0027701 k( 194) = ( 0.4312123 0.3992196 0.1433646), wk = 0.0027701 k( 195) = ( 0.4249589 0.4106545 0.1563977), wk = 0.0027701 k( 196) = ( 0.4187054 0.4220895 0.1694309), wk = 0.0027701 k( 197) = ( 0.4124520 0.4335244 0.1824640), wk = 0.0027701 k( 198) = ( 0.4061986 0.4449593 0.1954972), wk = 0.0027701 k( 199) = ( 0.3999452 0.4563942 0.2085303), wk = 0.0027701 k( 200) = ( 0.3936917 0.4678292 0.2215634), wk = 0.0027701 k( 201) = ( 0.3874383 0.4792641 0.2345966), wk = 0.0027701 k( 202) = ( 0.3811849 0.4906990 0.2476297), wk = 0.0027701 k( 203) = ( 0.3749314 0.5021339 0.2606629), wk = 0.0027701 k( 204) = ( 0.3686780 0.5135689 0.2736960), wk = 0.0027701 k( 205) = ( 0.3624246 0.5250038 0.2867292), wk = 0.0027701 k( 206) = ( 0.3561712 0.5364387 0.2997623), wk = 0.0027701 k( 207) = ( 0.3499178 0.5478736 0.3127954), wk = 0.0027701 k( 208) = ( 0.3436643 0.5593086 0.3258286), wk = 0.0027701 k( 209) = ( 0.3374109 0.5707435 0.3388617), wk = 0.0027701 k( 210) = ( 0.3311575 0.5821784 0.3518949), wk = 0.0027701 k( 211) = ( 0.3249040 0.5936133 0.3649280), wk = 0.0027701 k( 212) = ( 0.3186506 0.6050482 0.3779612), wk = 0.0027701 k( 213) = ( 0.3123972 0.6164832 0.3909943), wk = 0.0027701 k( 214) = ( 0.3061437 0.6279181 0.4040275), wk = 0.0027701 k( 215) = ( 0.2998903 0.6393530 0.4170606), wk = 0.0027701 k( 216) = ( 0.2936369 0.6507879 0.4300938), wk = 0.0027701 k( 217) = ( 0.2873835 0.6622229 0.4431269), wk = 0.0027701 k( 218) = ( 0.2873835 0.6622229 0.4431269), wk = 0.0027701 k( 219) = ( 0.2704786 0.6582018 0.4477100), wk = 0.0027701 k( 220) = ( 0.2535736 0.6541807 0.4522932), wk = 0.0027701 k( 221) = ( 0.2366687 0.6501595 0.4568763), wk = 0.0027701 k( 222) = ( 0.2197638 0.6461384 0.4614594), wk = 0.0027701 k( 223) = ( 0.2028589 0.6421173 0.4660425), wk = 0.0027701 k( 224) = ( 0.1859540 0.6380962 0.4706257), wk = 0.0027701 k( 225) = ( 0.1690491 0.6340751 0.4752088), wk = 0.0027701 k( 226) = ( 0.1521442 0.6300540 0.4797919), wk = 0.0027701 k( 227) = ( 0.1352393 0.6260329 0.4843750), wk = 0.0027701 k( 228) = ( 0.1183344 0.6220118 0.4889582), wk = 0.0027701 k( 229) = ( 0.1014295 0.6179907 0.4935413), wk = 0.0027701 k( 230) = ( 0.0845246 0.6139696 0.4981244), wk = 0.0027701 k( 231) = ( 0.0676196 0.6099485 0.5027075), wk = 0.0027701 k( 232) = ( 0.0507147 0.6059273 0.5072907), wk = 0.0027701 k( 233) = ( 0.0338098 0.6019062 0.5118738), wk = 0.0027701 k( 234) = ( 0.0169049 0.5978851 0.5164569), wk = 0.0027701 k( 235) = ( 0.0000000 0.5938640 0.5210400), wk = 0.0027701 k( 236) = ( 0.0000000 0.5938640 0.5210400), wk = 0.0027701 k( 237) = ( 0.0062500 0.5824354 0.5340660), wk = 0.0027701 k( 238) = ( 0.0125000 0.5710067 0.5470920), wk = 0.0027701 k( 239) = ( 0.0187500 0.5595780 0.5601180), wk = 0.0027701 k( 240) = ( 0.0250000 0.5481494 0.5731440), wk = 0.0027701 k( 241) = ( 0.0312500 0.5367207 0.5861700), wk = 0.0027701 k( 242) = ( 0.0375000 0.5252921 0.5991960), wk = 0.0027701 k( 243) = ( 0.0437500 0.5138634 0.6122220), wk = 0.0027701 k( 244) = ( 0.0500000 0.5024348 0.6252481), wk = 0.0027701 k( 245) = ( 0.0562500 0.4910061 0.6382741), wk = 0.0027701 k( 246) = ( 0.0625000 0.4795774 0.6513001), wk = 0.0027701 k( 247) = ( 0.0687500 0.4681488 0.6643261), wk = 0.0027701 k( 248) = ( 0.0750000 0.4567201 0.6773521), wk = 0.0027701 k( 249) = ( 0.0812500 0.4452915 0.6903781), wk = 0.0027701 k( 250) = ( 0.0875000 0.4338628 0.7034041), wk = 0.0027701 k( 251) = ( 0.0937500 0.4224342 0.7164301), wk = 0.0027701 k( 252) = ( 0.1000000 0.4110055 0.7294561), wk = 0.0027701 k( 253) = ( 0.1062500 0.3995768 0.7424821), wk = 0.0027701 k( 254) = ( 0.1125000 0.3881482 0.7555081), wk = 0.0027701 k( 255) = ( 0.1187500 0.3767195 0.7685341), wk = 0.0027701 k( 256) = ( 0.1250000 0.3652909 0.7815601), wk = 0.0027701 k( 257) = ( 0.1312500 0.3538622 0.7945861), wk = 0.0027701 k( 258) = ( 0.1375000 0.3424336 0.8076121), wk = 0.0027701 k( 259) = ( 0.1437500 0.3310049 0.8206381), wk = 0.0027701 k( 260) = ( 0.1500000 0.3195762 0.8336641), wk = 0.0027701 k( 261) = ( 0.1562500 0.3081476 0.8466901), wk = 0.0027701 k( 262) = ( 0.1625000 0.2967189 0.8597161), wk = 0.0027701 k( 263) = ( 0.1687500 0.2852903 0.8727421), wk = 0.0027701 k( 264) = ( 0.1750000 0.2738616 0.8857681), wk = 0.0027701 k( 265) = ( 0.1812500 0.2624330 0.8987941), wk = 0.0027701 k( 266) = ( 0.1875000 0.2510043 0.9118201), wk = 0.0027701 k( 267) = ( 0.1937500 0.2395756 0.9248461), wk = 0.0027701 k( 268) = ( 0.2000000 0.2281470 0.9378721), wk = 0.0027701 k( 269) = ( 0.2062500 0.2167183 0.9508981), wk = 0.0027701 k( 270) = ( 0.2125000 0.2052897 0.9639241), wk = 0.0027701 k( 271) = ( 0.2187500 0.1938610 0.9769501), wk = 0.0027701 k( 272) = ( 0.2250000 0.1824324 0.9899761), wk = 0.0027701 k( 273) = ( 0.2312500 0.1710037 1.0030021), wk = 0.0027701 k( 274) = ( 0.2375000 0.1595750 1.0160281), wk = 0.0027701 k( 275) = ( 0.2437500 0.1481464 1.0290541), wk = 0.0027701 k( 276) = ( 0.2500000 0.1367177 1.0420801), wk = 0.0027701 k( 277) = ( 0.2500000 0.1367177 1.0420801), wk = 0.0027701 k( 278) = ( 0.2638889 0.1443132 1.0334231), wk = 0.0027701 k( 279) = ( 0.2777778 0.1519086 1.0247660), wk = 0.0027701 k( 280) = ( 0.2916667 0.1595040 1.0161091), wk = 0.0027701 k( 281) = ( 0.3055556 0.1670994 1.0074520), wk = 0.0027701 k( 282) = ( 0.3194444 0.1746949 0.9987950), wk = 0.0027701 k( 283) = ( 0.3333333 0.1822903 0.9901380), wk = 0.0027701 k( 284) = ( 0.3472222 0.1898857 0.9814810), wk = 0.0027701 k( 285) = ( 0.3611111 0.1974812 0.9728240), wk = 0.0027701 k( 286) = ( 0.3750000 0.2050766 0.9641669), wk = 0.0027701 k( 287) = ( 0.3888889 0.2126720 0.9555099), wk = 0.0027701 k( 288) = ( 0.4027778 0.2202674 0.9468529), wk = 0.0027701 k( 289) = ( 0.4166667 0.2278629 0.9381959), wk = 0.0027701 k( 290) = ( 0.4305556 0.2354583 0.9295389), wk = 0.0027701 k( 291) = ( 0.4444444 0.2430537 0.9208819), wk = 0.0027701 k( 292) = ( 0.4583333 0.2506492 0.9122248), wk = 0.0027701 k( 293) = ( 0.4722222 0.2582446 0.9035678), wk = 0.0027701 k( 294) = ( 0.4861111 0.2658400 0.8949108), wk = 0.0027701 k( 295) = ( 0.5000000 0.2734354 0.8862538), wk = 0.0027701 k( 296) = ( 0.5000000 0.2734354 0.8862538), wk = 0.0027701 k( 297) = ( 0.5000000 0.2734354 0.8677902), wk = 0.0027701 k( 298) = ( 0.5000000 0.2734354 0.8493266), wk = 0.0027701 k( 299) = ( 0.5000000 0.2734354 0.8308629), wk = 0.0027701 k( 300) = ( 0.5000000 0.2734354 0.8123993), wk = 0.0027701 k( 301) = ( 0.5000000 0.2734354 0.7939357), wk = 0.0027701 k( 302) = ( 0.5000000 0.2734354 0.7754721), wk = 0.0027701 k( 303) = ( 0.5000000 0.2734354 0.7570084), wk = 0.0027701 k( 304) = ( 0.5000000 0.2734354 0.7385448), wk = 0.0027701 k( 305) = ( 0.5000000 0.2734354 0.7200812), wk = 0.0027701 k( 306) = ( 0.5000000 0.2734354 0.7016176), wk = 0.0027701 k( 307) = ( 0.5000000 0.2734354 0.6831540), wk = 0.0027701 k( 308) = ( 0.5000000 0.2734354 0.6646903), wk = 0.0027701 k( 309) = ( 0.5000000 0.2734354 0.6462267), wk = 0.0027701 k( 310) = ( 0.5000000 0.2734354 0.6277631), wk = 0.0027701 k( 311) = ( 0.5000000 0.2734354 0.6092995), wk = 0.0027701 k( 312) = ( 0.5000000 0.2734354 0.5908359), wk = 0.0027701 k( 313) = ( 0.5000000 0.2734354 0.5723722), wk = 0.0027701 k( 314) = ( 0.5000000 0.2734354 0.5539086), wk = 0.0027701 k( 315) = ( 0.5000000 0.2734354 0.5354450), wk = 0.0027701 k( 316) = ( 0.5000000 0.2734354 0.5169814), wk = 0.0027701 k( 317) = ( 0.5000000 0.2734354 0.4985178), wk = 0.0027701 k( 318) = ( 0.5000000 0.2734354 0.4800541), wk = 0.0027701 k( 319) = ( 0.5000000 0.2734354 0.4615905), wk = 0.0027701 k( 320) = ( 0.5000000 0.2734354 0.4431269), wk = 0.0027701 k( 321) = ( 0.5000000 0.2734354 0.4246633), wk = 0.0027701 k( 322) = ( 0.5000000 0.2734354 0.4061996), wk = 0.0027701 k( 323) = ( 0.5000000 0.2734354 0.3877360), wk = 0.0027701 k( 324) = ( 0.5000000 0.2734354 0.3692724), wk = 0.0027701 k( 325) = ( 0.5000000 0.2734354 0.3508088), wk = 0.0027701 k( 326) = ( 0.5000000 0.2734354 0.3323452), wk = 0.0027701 k( 327) = ( 0.5000000 0.2734354 0.3138815), wk = 0.0027701 k( 328) = ( 0.5000000 0.2734354 0.2954179), wk = 0.0027701 k( 329) = ( 0.5000000 0.2734354 0.2769543), wk = 0.0027701 k( 330) = ( 0.5000000 0.2734354 0.2584907), wk = 0.0027701 k( 331) = ( 0.5000000 0.2734354 0.2400271), wk = 0.0027701 k( 332) = ( 0.5000000 0.2734354 0.2215634), wk = 0.0027701 k( 333) = ( 0.5000000 0.2734354 0.2030998), wk = 0.0027701 k( 334) = ( 0.5000000 0.2734354 0.1846362), wk = 0.0027701 k( 335) = ( 0.5000000 0.2734354 0.1661726), wk = 0.0027701 k( 336) = ( 0.5000000 0.2734354 0.1477090), wk = 0.0027701 k( 337) = ( 0.5000000 0.2734354 0.1292453), wk = 0.0027701 k( 338) = ( 0.5000000 0.2734354 0.1107817), wk = 0.0027701 k( 339) = ( 0.5000000 0.2734354 0.0923181), wk = 0.0027701 k( 340) = ( 0.5000000 0.2734354 0.0738545), wk = 0.0027701 k( 341) = ( 0.5000000 0.2734354 0.0553909), wk = 0.0027701 k( 342) = ( 0.5000000 0.2734354 0.0369272), wk = 0.0027701 k( 343) = ( 0.5000000 0.2734354 0.0184636), wk = 0.0027701 k( 344) = ( 0.5000000 0.2734354 0.0000000), wk = 0.0027701 k( 345) = ( 0.0000000 0.0000000 1.0420801), wk = 0.0027701 k( 346) = ( 0.0156250 0.0085449 1.0420801), wk = 0.0027701 k( 347) = ( 0.0312500 0.0170897 1.0420801), wk = 0.0027701 k( 348) = ( 0.0468750 0.0256346 1.0420801), wk = 0.0027701 k( 349) = ( 0.0625000 0.0341794 1.0420801), wk = 0.0027701 k( 350) = ( 0.0781250 0.0427243 1.0420801), wk = 0.0027701 k( 351) = ( 0.0937500 0.0512691 1.0420801), wk = 0.0027701 k( 352) = ( 0.1093750 0.0598140 1.0420801), wk = 0.0027701 k( 353) = ( 0.1250000 0.0683589 1.0420801), wk = 0.0027701 k( 354) = ( 0.1406250 0.0769037 1.0420801), wk = 0.0027701 k( 355) = ( 0.1562500 0.0854486 1.0420801), wk = 0.0027701 k( 356) = ( 0.1718750 0.0939934 1.0420801), wk = 0.0027701 k( 357) = ( 0.1875000 0.1025383 1.0420801), wk = 0.0027701 k( 358) = ( 0.2031250 0.1110832 1.0420801), wk = 0.0027701 k( 359) = ( 0.2187500 0.1196280 1.0420801), wk = 0.0027701 k( 360) = ( 0.2343750 0.1281729 1.0420801), wk = 0.0027701 k( 361) = ( 0.2500000 0.1367177 1.0420801), wk = 0.0027701 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027701 k( 2) = ( 0.0000000 0.0000000 0.0087719), wk = 0.0027701 k( 3) = ( 0.0000000 0.0000000 0.0175439), wk = 0.0027701 k( 4) = ( 0.0000000 0.0000000 0.0263158), wk = 0.0027701 k( 5) = ( 0.0000000 0.0000000 0.0350877), wk = 0.0027701 k( 6) = ( 0.0000000 0.0000000 0.0438597), wk = 0.0027701 k( 7) = ( 0.0000000 0.0000000 0.0526316), wk = 0.0027701 k( 8) = ( 0.0000000 0.0000000 0.0614035), wk = 0.0027701 k( 9) = ( 0.0000000 0.0000000 0.0701754), wk = 0.0027701 k( 10) = ( 0.0000000 0.0000000 0.0789474), wk = 0.0027701 k( 11) = ( 0.0000000 0.0000000 0.0877193), wk = 0.0027701 k( 12) = ( 0.0000000 0.0000000 0.0964912), wk = 0.0027701 k( 13) = ( 0.0000000 0.0000000 0.1052632), wk = 0.0027701 k( 14) = ( 0.0000000 0.0000000 0.1140351), wk = 0.0027701 k( 15) = ( 0.0000000 0.0000000 0.1228070), wk = 0.0027701 k( 16) = ( 0.0000000 0.0000000 0.1315790), wk = 0.0027701 k( 17) = ( 0.0000000 0.0000000 0.1403509), wk = 0.0027701 k( 18) = ( 0.0000000 0.0000000 0.1491228), wk = 0.0027701 k( 19) = ( 0.0000000 0.0000000 0.1578947), wk = 0.0027701 k( 20) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0027701 k( 21) = ( 0.0000000 0.0000000 0.1754386), wk = 0.0027701 k( 22) = ( 0.0000000 0.0000000 0.1842105), wk = 0.0027701 k( 23) = ( 0.0000000 0.0000000 0.1929825), wk = 0.0027701 k( 24) = ( 0.0000000 0.0000000 0.2017544), wk = 0.0027701 k( 25) = ( 0.0000000 0.0000000 0.2105263), wk = 0.0027701 k( 26) = ( 0.0000000 0.0000000 0.2192983), wk = 0.0027701 k( 27) = ( 0.0000000 0.0000000 0.2280702), wk = 0.0027701 k( 28) = ( 0.0000000 0.0000000 0.2368421), wk = 0.0027701 k( 29) = ( 0.0000000 0.0000000 0.2456140), wk = 0.0027701 k( 30) = ( 0.0000000 0.0000000 0.2543860), wk = 0.0027701 k( 31) = ( 0.0000000 0.0000000 0.2631579), wk = 0.0027701 k( 32) = ( 0.0000000 0.0000000 0.2719298), wk = 0.0027701 k( 33) = ( 0.0000000 0.0000000 0.2807018), wk = 0.0027701 k( 34) = ( 0.0000000 0.0000000 0.2894737), wk = 0.0027701 k( 35) = ( 0.0000000 0.0000000 0.2982456), wk = 0.0027701 k( 36) = ( 0.0000000 0.0000000 0.3070175), wk = 0.0027701 k( 37) = ( 0.0000000 0.0000000 0.3157895), wk = 0.0027701 k( 38) = ( 0.0000000 0.0000000 0.3245614), wk = 0.0027701 k( 39) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0027701 k( 40) = ( 0.0000000 0.0000000 0.3421053), wk = 0.0027701 k( 41) = ( 0.0000000 0.0000000 0.3508772), wk = 0.0027701 k( 42) = ( 0.0000000 0.0000000 0.3596491), wk = 0.0027701 k( 43) = ( 0.0000000 0.0000000 0.3684211), wk = 0.0027701 k( 44) = ( 0.0000000 0.0000000 0.3771930), wk = 0.0027701 k( 45) = ( 0.0000000 0.0000000 0.3859649), wk = 0.0027701 k( 46) = ( 0.0000000 0.0000000 0.3947368), wk = 0.0027701 k( 47) = ( 0.0000000 0.0000000 0.4035088), wk = 0.0027701 k( 48) = ( 0.0000000 0.0000000 0.4122807), wk = 0.0027701 k( 49) = ( 0.0000000 0.0000000 0.4210526), wk = 0.0027701 k( 50) = ( 0.0000000 0.0000000 0.4298246), wk = 0.0027701 k( 51) = ( 0.0000000 0.0000000 0.4385965), wk = 0.0027701 k( 52) = ( 0.0000000 0.0000000 0.4473684), wk = 0.0027701 k( 53) = ( 0.0000000 0.0000000 0.4561404), wk = 0.0027701 k( 54) = ( 0.0000000 0.0000000 0.4649123), wk = 0.0027701 k( 55) = ( 0.0000000 0.0000000 0.4736842), wk = 0.0027701 k( 56) = ( 0.0000000 0.0000000 0.4824561), wk = 0.0027701 k( 57) = ( 0.0000000 0.0000000 0.4912281), wk = 0.0027701 k( 58) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027701 k( 59) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027701 k( 60) = ( -0.0083074 0.0083074 0.5000000), wk = 0.0027701 k( 61) = ( -0.0166149 0.0166149 0.5000000), wk = 0.0027701 k( 62) = ( -0.0249223 0.0249223 0.5000000), wk = 0.0027701 k( 63) = ( -0.0332298 0.0332297 0.5000000), wk = 0.0027701 k( 64) = ( -0.0415372 0.0415372 0.5000000), wk = 0.0027701 k( 65) = ( -0.0498446 0.0498446 0.5000000), wk = 0.0027701 k( 66) = ( -0.0581521 0.0581521 0.5000000), wk = 0.0027701 k( 67) = ( -0.0664595 0.0664595 0.5000000), wk = 0.0027701 k( 68) = ( -0.0747669 0.0747669 0.5000000), wk = 0.0027701 k( 69) = ( -0.0747669 0.0747669 0.5000000), wk = 0.0027701 k( 70) = ( -0.0810204 0.0810204 0.4937466), wk = 0.0027701 k( 71) = ( -0.0872738 0.0872738 0.4874932), wk = 0.0027701 k( 72) = ( -0.0935272 0.0935272 0.4812397), wk = 0.0027701 k( 73) = ( -0.0997806 0.0997806 0.4749863), wk = 0.0027701 k( 74) = ( -0.1060341 0.1060341 0.4687329), wk = 0.0027701 k( 75) = ( -0.1122875 0.1122875 0.4624794), wk = 0.0027701 k( 76) = ( -0.1185409 0.1185409 0.4562260), wk = 0.0027701 k( 77) = ( -0.1247944 0.1247944 0.4499726), wk = 0.0027701 k( 78) = ( -0.1310478 0.1310478 0.4437192), wk = 0.0027701 k( 79) = ( -0.1373012 0.1373012 0.4374657), wk = 0.0027701 k( 80) = ( -0.1435547 0.1435547 0.4312123), wk = 0.0027701 k( 81) = ( -0.1498081 0.1498081 0.4249589), wk = 0.0027701 k( 82) = ( -0.1560615 0.1560615 0.4187055), wk = 0.0027701 k( 83) = ( -0.1623149 0.1623149 0.4124520), wk = 0.0027701 k( 84) = ( -0.1685684 0.1685684 0.4061986), wk = 0.0027701 k( 85) = ( -0.1748218 0.1748218 0.3999452), wk = 0.0027701 k( 86) = ( -0.1810752 0.1810752 0.3936917), wk = 0.0027701 k( 87) = ( -0.1873286 0.1873286 0.3874383), wk = 0.0027701 k( 88) = ( -0.1935821 0.1935821 0.3811849), wk = 0.0027701 k( 89) = ( -0.1998355 0.1998355 0.3749314), wk = 0.0027701 k( 90) = ( -0.2060889 0.2060889 0.3686780), wk = 0.0027701 k( 91) = ( -0.2123424 0.2123423 0.3624246), wk = 0.0027701 k( 92) = ( -0.2185958 0.2185958 0.3561712), wk = 0.0027701 k( 93) = ( -0.2248492 0.2248492 0.3499178), wk = 0.0027701 k( 94) = ( -0.2311026 0.2311026 0.3436643), wk = 0.0027701 k( 95) = ( -0.2373561 0.2373560 0.3374109), wk = 0.0027701 k( 96) = ( -0.2436095 0.2436095 0.3311575), wk = 0.0027701 k( 97) = ( -0.2498629 0.2498629 0.3249040), wk = 0.0027701 k( 98) = ( -0.2561163 0.2561163 0.3186506), wk = 0.0027701 k( 99) = ( -0.2623698 0.2623698 0.3123972), wk = 0.0027701 k( 100) = ( -0.2686232 0.2686232 0.3061437), wk = 0.0027701 k( 101) = ( -0.2748766 0.2748766 0.2998903), wk = 0.0027701 k( 102) = ( -0.2811301 0.2811300 0.2936369), wk = 0.0027701 k( 103) = ( -0.2873835 0.2873835 0.2873835), wk = 0.0027701 k( 104) = ( -0.2873835 0.2873835 0.2873835), wk = 0.0027701 k( 105) = ( -0.2811360 0.2811360 0.2811360), wk = 0.0027701 k( 106) = ( -0.2748885 0.2748885 0.2748885), wk = 0.0027701 k( 107) = ( -0.2686411 0.2686411 0.2686411), wk = 0.0027701 k( 108) = ( -0.2623936 0.2623936 0.2623936), wk = 0.0027701 k( 109) = ( -0.2561461 0.2561461 0.2561461), wk = 0.0027701 k( 110) = ( -0.2498987 0.2498987 0.2498987), wk = 0.0027701 k( 111) = ( -0.2436512 0.2436512 0.2436512), wk = 0.0027701 k( 112) = ( -0.2374037 0.2374037 0.2374037), wk = 0.0027701 k( 113) = ( -0.2311563 0.2311563 0.2311563), wk = 0.0027701 k( 114) = ( -0.2249088 0.2249088 0.2249088), wk = 0.0027701 k( 115) = ( -0.2186613 0.2186613 0.2186613), wk = 0.0027701 k( 116) = ( -0.2124139 0.2124139 0.2124139), wk = 0.0027701 k( 117) = ( -0.2061664 0.2061664 0.2061664), wk = 0.0027701 k( 118) = ( -0.1999189 0.1999189 0.1999189), wk = 0.0027701 k( 119) = ( -0.1936715 0.1936715 0.1936715), wk = 0.0027701 k( 120) = ( -0.1874240 0.1874240 0.1874240), wk = 0.0027701 k( 121) = ( -0.1811765 0.1811765 0.1811765), wk = 0.0027701 k( 122) = ( -0.1749291 0.1749291 0.1749291), wk = 0.0027701 k( 123) = ( -0.1686816 0.1686816 0.1686816), wk = 0.0027701 k( 124) = ( -0.1624341 0.1624341 0.1624341), wk = 0.0027701 k( 125) = ( -0.1561867 0.1561867 0.1561867), wk = 0.0027701 k( 126) = ( -0.1499392 0.1499392 0.1499392), wk = 0.0027701 k( 127) = ( -0.1436917 0.1436917 0.1436917), wk = 0.0027701 k( 128) = ( -0.1374443 0.1374443 0.1374443), wk = 0.0027701 k( 129) = ( -0.1311968 0.1311968 0.1311968), wk = 0.0027701 k( 130) = ( -0.1249493 0.1249493 0.1249493), wk = 0.0027701 k( 131) = ( -0.1187019 0.1187019 0.1187019), wk = 0.0027701 k( 132) = ( -0.1124544 0.1124544 0.1124544), wk = 0.0027701 k( 133) = ( -0.1062069 0.1062069 0.1062069), wk = 0.0027701 k( 134) = ( -0.0999595 0.0999595 0.0999595), wk = 0.0027701 k( 135) = ( -0.0937120 0.0937120 0.0937120), wk = 0.0027701 k( 136) = ( -0.0874645 0.0874645 0.0874645), wk = 0.0027701 k( 137) = ( -0.0812171 0.0812171 0.0812171), wk = 0.0027701 k( 138) = ( -0.0749696 0.0749696 0.0749696), wk = 0.0027701 k( 139) = ( -0.0687221 0.0687221 0.0687221), wk = 0.0027701 k( 140) = ( -0.0624747 0.0624747 0.0624747), wk = 0.0027701 k( 141) = ( -0.0562272 0.0562272 0.0562272), wk = 0.0027701 k( 142) = ( -0.0499797 0.0499797 0.0499797), wk = 0.0027701 k( 143) = ( -0.0437323 0.0437323 0.0437323), wk = 0.0027701 k( 144) = ( -0.0374848 0.0374848 0.0374848), wk = 0.0027701 k( 145) = ( -0.0312373 0.0312373 0.0312373), wk = 0.0027701 k( 146) = ( -0.0249899 0.0249899 0.0249899), wk = 0.0027701 k( 147) = ( -0.0187424 0.0187424 0.0187424), wk = 0.0027701 k( 148) = ( -0.0124949 0.0124949 0.0124949), wk = 0.0027701 k( 149) = ( -0.0062475 0.0062475 0.0062475), wk = 0.0027701 k( 150) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027701 k( 151) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027701 k( 152) = ( 0.0161290 0.0161290 -0.0161290), wk = 0.0027701 k( 153) = ( 0.0322581 0.0322581 -0.0322581), wk = 0.0027701 k( 154) = ( 0.0483871 0.0483871 -0.0483871), wk = 0.0027701 k( 155) = ( 0.0645161 0.0645161 -0.0645161), wk = 0.0027701 k( 156) = ( 0.0806452 0.0806452 -0.0806452), wk = 0.0027701 k( 157) = ( 0.0967742 0.0967742 -0.0967742), wk = 0.0027701 k( 158) = ( 0.1129032 0.1129032 -0.1129032), wk = 0.0027701 k( 159) = ( 0.1290323 0.1290323 -0.1290323), wk = 0.0027701 k( 160) = ( 0.1451613 0.1451613 -0.1451613), wk = 0.0027701 k( 161) = ( 0.1612903 0.1612903 -0.1612903), wk = 0.0027701 k( 162) = ( 0.1774194 0.1774194 -0.1774194), wk = 0.0027701 k( 163) = ( 0.1935484 0.1935484 -0.1935484), wk = 0.0027701 k( 164) = ( 0.2096774 0.2096774 -0.2096774), wk = 0.0027701 k( 165) = ( 0.2258064 0.2258064 -0.2258064), wk = 0.0027701 k( 166) = ( 0.2419355 0.2419355 -0.2419355), wk = 0.0027701 k( 167) = ( 0.2580645 0.2580645 -0.2580645), wk = 0.0027701 k( 168) = ( 0.2741936 0.2741936 -0.2741936), wk = 0.0027701 k( 169) = ( 0.2903226 0.2903226 -0.2903226), wk = 0.0027701 k( 170) = ( 0.3064516 0.3064516 -0.3064516), wk = 0.0027701 k( 171) = ( 0.3225807 0.3225807 -0.3225807), wk = 0.0027701 k( 172) = ( 0.3387097 0.3387097 -0.3387097), wk = 0.0027701 k( 173) = ( 0.3548387 0.3548387 -0.3548387), wk = 0.0027701 k( 174) = ( 0.3709677 0.3709677 -0.3709677), wk = 0.0027701 k( 175) = ( 0.3870968 0.3870968 -0.3870968), wk = 0.0027701 k( 176) = ( 0.4032258 0.4032258 -0.4032258), wk = 0.0027701 k( 177) = ( 0.4193548 0.4193548 -0.4193548), wk = 0.0027701 k( 178) = ( 0.4354839 0.4354839 -0.4354839), wk = 0.0027701 k( 179) = ( 0.4516129 0.4516129 -0.4516129), wk = 0.0027701 k( 180) = ( 0.4677419 0.4677419 -0.4677419), wk = 0.0027701 k( 181) = ( 0.4838710 0.4838710 -0.4838710), wk = 0.0027701 k( 182) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0027701 k( 183) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0027701 k( 184) = ( 0.4937466 0.5062534 -0.4937466), wk = 0.0027701 k( 185) = ( 0.4874931 0.5125068 -0.4874931), wk = 0.0027701 k( 186) = ( 0.4812397 0.5187603 -0.4812397), wk = 0.0027701 k( 187) = ( 0.4749863 0.5250137 -0.4749863), wk = 0.0027701 k( 188) = ( 0.4687329 0.5312671 -0.4687329), wk = 0.0027701 k( 189) = ( 0.4624794 0.5375206 -0.4624794), wk = 0.0027701 k( 190) = ( 0.4562260 0.5437740 -0.4562260), wk = 0.0027701 k( 191) = ( 0.4499726 0.5500274 -0.4499726), wk = 0.0027701 k( 192) = ( 0.4437192 0.5562808 -0.4437192), wk = 0.0027701 k( 193) = ( 0.4374657 0.5625343 -0.4374657), wk = 0.0027701 k( 194) = ( 0.4312123 0.5687877 -0.4312123), wk = 0.0027701 k( 195) = ( 0.4249589 0.5750411 -0.4249589), wk = 0.0027701 k( 196) = ( 0.4187054 0.5812945 -0.4187054), wk = 0.0027701 k( 197) = ( 0.4124520 0.5875480 -0.4124520), wk = 0.0027701 k( 198) = ( 0.4061986 0.5938014 -0.4061986), wk = 0.0027701 k( 199) = ( 0.3999452 0.6000548 -0.3999452), wk = 0.0027701 k( 200) = ( 0.3936917 0.6063083 -0.3936917), wk = 0.0027701 k( 201) = ( 0.3874383 0.6125617 -0.3874383), wk = 0.0027701 k( 202) = ( 0.3811849 0.6188151 -0.3811849), wk = 0.0027701 k( 203) = ( 0.3749314 0.6250685 -0.3749314), wk = 0.0027701 k( 204) = ( 0.3686780 0.6313220 -0.3686780), wk = 0.0027701 k( 205) = ( 0.3624246 0.6375754 -0.3624246), wk = 0.0027701 k( 206) = ( 0.3561712 0.6438288 -0.3561712), wk = 0.0027701 k( 207) = ( 0.3499178 0.6500822 -0.3499178), wk = 0.0027701 k( 208) = ( 0.3436643 0.6563357 -0.3436643), wk = 0.0027701 k( 209) = ( 0.3374109 0.6625891 -0.3374109), wk = 0.0027701 k( 210) = ( 0.3311575 0.6688425 -0.3311575), wk = 0.0027701 k( 211) = ( 0.3249040 0.6750960 -0.3249040), wk = 0.0027701 k( 212) = ( 0.3186506 0.6813494 -0.3186506), wk = 0.0027701 k( 213) = ( 0.3123972 0.6876028 -0.3123972), wk = 0.0027701 k( 214) = ( 0.3061437 0.6938562 -0.3061437), wk = 0.0027701 k( 215) = ( 0.2998903 0.7001097 -0.2998903), wk = 0.0027701 k( 216) = ( 0.2936369 0.7063631 -0.2936369), wk = 0.0027701 k( 217) = ( 0.2873835 0.7126165 -0.2873835), wk = 0.0027701 k( 218) = ( 0.2873835 0.7126165 -0.2873835), wk = 0.0027701 k( 219) = ( 0.2704786 0.7001097 -0.2704786), wk = 0.0027701 k( 220) = ( 0.2535736 0.6876028 -0.2535736), wk = 0.0027701 k( 221) = ( 0.2366687 0.6750960 -0.2366687), wk = 0.0027701 k( 222) = ( 0.2197638 0.6625891 -0.2197638), wk = 0.0027701 k( 223) = ( 0.2028589 0.6500822 -0.2028589), wk = 0.0027701 k( 224) = ( 0.1859540 0.6375754 -0.1859540), wk = 0.0027701 k( 225) = ( 0.1690491 0.6250686 -0.1690491), wk = 0.0027701 k( 226) = ( 0.1521442 0.6125617 -0.1521442), wk = 0.0027701 k( 227) = ( 0.1352393 0.6000548 -0.1352393), wk = 0.0027701 k( 228) = ( 0.1183344 0.5875480 -0.1183344), wk = 0.0027701 k( 229) = ( 0.1014295 0.5750411 -0.1014295), wk = 0.0027701 k( 230) = ( 0.0845246 0.5625343 -0.0845245), wk = 0.0027701 k( 231) = ( 0.0676196 0.5500274 -0.0676196), wk = 0.0027701 k( 232) = ( 0.0507147 0.5375206 -0.0507147), wk = 0.0027701 k( 233) = ( 0.0338098 0.5250137 -0.0338098), wk = 0.0027701 k( 234) = ( 0.0169049 0.5125068 -0.0169049), wk = 0.0027701 k( 235) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0027701 k( 236) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0027701 k( 237) = ( 0.0062500 0.4937500 0.0062500), wk = 0.0027701 k( 238) = ( 0.0125000 0.4875000 0.0125000), wk = 0.0027701 k( 239) = ( 0.0187500 0.4812500 0.0187500), wk = 0.0027701 k( 240) = ( 0.0250000 0.4750000 0.0250000), wk = 0.0027701 k( 241) = ( 0.0312500 0.4687500 0.0312500), wk = 0.0027701 k( 242) = ( 0.0375000 0.4625000 0.0375000), wk = 0.0027701 k( 243) = ( 0.0437500 0.4562500 0.0437500), wk = 0.0027701 k( 244) = ( 0.0500000 0.4500000 0.0500000), wk = 0.0027701 k( 245) = ( 0.0562500 0.4437500 0.0562500), wk = 0.0027701 k( 246) = ( 0.0625000 0.4375000 0.0625000), wk = 0.0027701 k( 247) = ( 0.0687500 0.4312500 0.0687500), wk = 0.0027701 k( 248) = ( 0.0750000 0.4250000 0.0750000), wk = 0.0027701 k( 249) = ( 0.0812500 0.4187500 0.0812500), wk = 0.0027701 k( 250) = ( 0.0875000 0.4125000 0.0875000), wk = 0.0027701 k( 251) = ( 0.0937500 0.4062500 0.0937500), wk = 0.0027701 k( 252) = ( 0.1000000 0.4000000 0.1000000), wk = 0.0027701 k( 253) = ( 0.1062500 0.3937500 0.1062500), wk = 0.0027701 k( 254) = ( 0.1125000 0.3875000 0.1125000), wk = 0.0027701 k( 255) = ( 0.1187500 0.3812500 0.1187500), wk = 0.0027701 k( 256) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0027701 k( 257) = ( 0.1312500 0.3687500 0.1312500), wk = 0.0027701 k( 258) = ( 0.1375000 0.3625000 0.1375000), wk = 0.0027701 k( 259) = ( 0.1437500 0.3562500 0.1437500), wk = 0.0027701 k( 260) = ( 0.1500000 0.3500000 0.1500000), wk = 0.0027701 k( 261) = ( 0.1562500 0.3437500 0.1562500), wk = 0.0027701 k( 262) = ( 0.1625000 0.3375000 0.1625000), wk = 0.0027701 k( 263) = ( 0.1687500 0.3312500 0.1687500), wk = 0.0027701 k( 264) = ( 0.1750000 0.3250000 0.1750000), wk = 0.0027701 k( 265) = ( 0.1812500 0.3187500 0.1812500), wk = 0.0027701 k( 266) = ( 0.1875000 0.3125000 0.1875000), wk = 0.0027701 k( 267) = ( 0.1937500 0.3062500 0.1937500), wk = 0.0027701 k( 268) = ( 0.2000000 0.3000000 0.2000000), wk = 0.0027701 k( 269) = ( 0.2062500 0.2937500 0.2062500), wk = 0.0027701 k( 270) = ( 0.2125000 0.2875000 0.2125000), wk = 0.0027701 k( 271) = ( 0.2187500 0.2812500 0.2187500), wk = 0.0027701 k( 272) = ( 0.2250000 0.2750000 0.2250000), wk = 0.0027701 k( 273) = ( 0.2312500 0.2687500 0.2312500), wk = 0.0027701 k( 274) = ( 0.2375000 0.2625000 0.2375000), wk = 0.0027701 k( 275) = ( 0.2437500 0.2562500 0.2437500), wk = 0.0027701 k( 276) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0027701 k( 277) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0027701 k( 278) = ( 0.2638889 0.2638889 0.2319574), wk = 0.0027701 k( 279) = ( 0.2777778 0.2777778 0.2139148), wk = 0.0027701 k( 280) = ( 0.2916667 0.2916667 0.1958722), wk = 0.0027701 k( 281) = ( 0.3055556 0.3055556 0.1778296), wk = 0.0027701 k( 282) = ( 0.3194444 0.3194444 0.1597870), wk = 0.0027701 k( 283) = ( 0.3333333 0.3333333 0.1417443), wk = 0.0027701 k( 284) = ( 0.3472222 0.3472222 0.1237017), wk = 0.0027701 k( 285) = ( 0.3611111 0.3611111 0.1056591), wk = 0.0027701 k( 286) = ( 0.3750000 0.3750000 0.0876165), wk = 0.0027701 k( 287) = ( 0.3888889 0.3888889 0.0695739), wk = 0.0027701 k( 288) = ( 0.4027778 0.4027778 0.0515313), wk = 0.0027701 k( 289) = ( 0.4166667 0.4166667 0.0334887), wk = 0.0027701 k( 290) = ( 0.4305556 0.4305556 0.0154461), wk = 0.0027701 k( 291) = ( 0.4444444 0.4444444 -0.0025965), wk = 0.0027701 k( 292) = ( 0.4583333 0.4583333 -0.0206391), wk = 0.0027701 k( 293) = ( 0.4722222 0.4722222 -0.0386817), wk = 0.0027701 k( 294) = ( 0.4861111 0.4861111 -0.0567243), wk = 0.0027701 k( 295) = ( 0.5000000 0.5000000 -0.0747670), wk = 0.0027701 k( 296) = ( 0.5000000 0.5000000 -0.0747670), wk = 0.0027701 k( 297) = ( 0.5000000 0.5000000 -0.0836260), wk = 0.0027701 k( 298) = ( 0.5000000 0.5000000 -0.0924850), wk = 0.0027701 k( 299) = ( 0.5000000 0.5000000 -0.1013440), wk = 0.0027701 k( 300) = ( 0.5000000 0.5000000 -0.1102030), wk = 0.0027701 k( 301) = ( 0.5000000 0.5000000 -0.1190621), wk = 0.0027701 k( 302) = ( 0.5000000 0.5000000 -0.1279211), wk = 0.0027701 k( 303) = ( 0.5000000 0.5000000 -0.1367801), wk = 0.0027701 k( 304) = ( 0.5000000 0.5000000 -0.1456391), wk = 0.0027701 k( 305) = ( 0.5000000 0.5000000 -0.1544981), wk = 0.0027701 k( 306) = ( 0.5000000 0.5000000 -0.1633572), wk = 0.0027701 k( 307) = ( 0.5000000 0.5000000 -0.1722162), wk = 0.0027701 k( 308) = ( 0.5000000 0.5000000 -0.1810752), wk = 0.0027701 k( 309) = ( 0.5000000 0.5000000 -0.1899342), wk = 0.0027701 k( 310) = ( 0.5000000 0.5000000 -0.1987932), wk = 0.0027701 k( 311) = ( 0.5000000 0.5000000 -0.2076523), wk = 0.0027701 k( 312) = ( 0.5000000 0.5000000 -0.2165113), wk = 0.0027701 k( 313) = ( 0.5000000 0.5000000 -0.2253703), wk = 0.0027701 k( 314) = ( 0.5000000 0.5000000 -0.2342293), wk = 0.0027701 k( 315) = ( 0.5000000 0.5000000 -0.2430884), wk = 0.0027701 k( 316) = ( 0.5000000 0.5000000 -0.2519474), wk = 0.0027701 k( 317) = ( 0.5000000 0.5000000 -0.2608064), wk = 0.0027701 k( 318) = ( 0.5000000 0.5000000 -0.2696654), wk = 0.0027701 k( 319) = ( 0.5000000 0.5000000 -0.2785244), wk = 0.0027701 k( 320) = ( 0.5000000 0.5000000 -0.2873835), wk = 0.0027701 k( 321) = ( 0.5000000 0.5000000 -0.2962425), wk = 0.0027701 k( 322) = ( 0.5000000 0.5000000 -0.3051015), wk = 0.0027701 k( 323) = ( 0.5000000 0.5000000 -0.3139605), wk = 0.0027701 k( 324) = ( 0.5000000 0.5000000 -0.3228196), wk = 0.0027701 k( 325) = ( 0.5000000 0.5000000 -0.3316786), wk = 0.0027701 k( 326) = ( 0.5000000 0.5000000 -0.3405376), wk = 0.0027701 k( 327) = ( 0.5000000 0.5000000 -0.3493966), wk = 0.0027701 k( 328) = ( 0.5000000 0.5000000 -0.3582556), wk = 0.0027701 k( 329) = ( 0.5000000 0.5000000 -0.3671147), wk = 0.0027701 k( 330) = ( 0.5000000 0.5000000 -0.3759737), wk = 0.0027701 k( 331) = ( 0.5000000 0.5000000 -0.3848327), wk = 0.0027701 k( 332) = ( 0.5000000 0.5000000 -0.3936917), wk = 0.0027701 k( 333) = ( 0.5000000 0.5000000 -0.4025508), wk = 0.0027701 k( 334) = ( 0.5000000 0.5000000 -0.4114098), wk = 0.0027701 k( 335) = ( 0.5000000 0.5000000 -0.4202688), wk = 0.0027701 k( 336) = ( 0.5000000 0.5000000 -0.4291278), wk = 0.0027701 k( 337) = ( 0.5000000 0.5000000 -0.4379868), wk = 0.0027701 k( 338) = ( 0.5000000 0.5000000 -0.4468459), wk = 0.0027701 k( 339) = ( 0.5000000 0.5000000 -0.4557049), wk = 0.0027701 k( 340) = ( 0.5000000 0.5000000 -0.4645639), wk = 0.0027701 k( 341) = ( 0.5000000 0.5000000 -0.4734229), wk = 0.0027701 k( 342) = ( 0.5000000 0.5000000 -0.4822820), wk = 0.0027701 k( 343) = ( 0.5000000 0.5000000 -0.4911410), wk = 0.0027701 k( 344) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0027701 k( 345) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027701 k( 346) = ( 0.0156250 0.0156250 0.4843750), wk = 0.0027701 k( 347) = ( 0.0312500 0.0312500 0.4687500), wk = 0.0027701 k( 348) = ( 0.0468750 0.0468750 0.4531250), wk = 0.0027701 k( 349) = ( 0.0625000 0.0625000 0.4375000), wk = 0.0027701 k( 350) = ( 0.0781250 0.0781250 0.4218750), wk = 0.0027701 k( 351) = ( 0.0937500 0.0937500 0.4062500), wk = 0.0027701 k( 352) = ( 0.1093750 0.1093750 0.3906250), wk = 0.0027701 k( 353) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0027701 k( 354) = ( 0.1406250 0.1406250 0.3593750), wk = 0.0027701 k( 355) = ( 0.1562500 0.1562500 0.3437500), wk = 0.0027701 k( 356) = ( 0.1718750 0.1718750 0.3281250), wk = 0.0027701 k( 357) = ( 0.1875000 0.1875000 0.3125000), wk = 0.0027701 k( 358) = ( 0.2031250 0.2031250 0.2968750), wk = 0.0027701 k( 359) = ( 0.2187500 0.2187500 0.2812500), wk = 0.0027701 k( 360) = ( 0.2343750 0.2343750 0.2656250), wk = 0.0027701 k( 361) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0027701 Dense grid: 40787 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 22413 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 160, 42) NL pseudopotentials 0.21 Mb ( 80, 170) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1133) G-vector shells 0.00 Mb ( 541) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.41 Mb ( 160, 168) Each subspace H/S matrix 0.03 Mb ( 42, 42) Each matrix 0.22 Mb ( 170, 2, 42) Check: negative/imaginary core charge= -0.000001 0.000000 The potential is recalculated from file : ./CaxFeSix2.save/charge-density.dat Starting wfc are 68 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 5.4 secs Computing kpt #: 2 total cpu time spent up to now is 6.2 secs Computing kpt #: 3 total cpu time spent up to now is 6.7 secs Computing kpt #: 4 total cpu time spent up to now is 7.2 secs Computing kpt #: 5 total cpu time spent up to now is 7.8 secs Computing kpt #: 6 total cpu time spent up to now is 8.4 secs Computing kpt #: 7 total cpu time spent up to now is 9.0 secs Computing kpt #: 8 total cpu time spent up to now is 9.6 secs Computing kpt #: 9 total cpu time spent up to now is 10.2 secs Computing kpt #: 10 total cpu time spent up to now is 10.7 secs Computing kpt #: 11 total cpu time spent up to now is 11.3 secs Computing kpt #: 12 total cpu time spent up to now is 11.9 secs Computing kpt #: 13 total cpu time spent up to now is 12.4 secs Computing kpt #: 14 total cpu time spent up to now is 13.0 secs Computing kpt #: 15 total cpu time spent up to now is 13.5 secs Computing kpt #: 16 total cpu time spent up to now is 14.1 secs Computing kpt #: 17 total cpu time spent up to now is 14.6 secs Computing kpt #: 18 total cpu time spent up to now is 15.2 secs Computing kpt #: 19 total cpu time spent up to now is 15.6 secs Computing kpt #: 20 total cpu time spent up to now is 16.1 secs Computing kpt #: 21 total cpu time spent up to now is 16.6 secs Computing kpt #: 22 total cpu time spent up to now is 17.1 secs Computing kpt #: 23 total cpu time spent up to now is 17.6 secs Computing kpt #: 24 total cpu time spent up to now is 18.1 secs Computing kpt #: 25 total cpu time spent up to now is 18.5 secs Computing kpt #: 26 total cpu time spent up to now is 19.0 secs Computing kpt #: 27 total cpu time spent up to now is 19.5 secs Computing kpt #: 28 total cpu time spent up to now is 19.9 secs Computing kpt #: 29 total cpu time spent up to now is 20.4 secs Computing kpt #: 30 total cpu time spent up to now is 20.9 secs Computing kpt #: 31 total cpu time spent up to now is 21.4 secs Computing kpt #: 32 total cpu time spent up to now is 21.8 secs Computing kpt #: 33 total cpu time spent up to now is 22.4 secs Computing kpt #: 34 total cpu time spent up to now is 22.8 secs Computing kpt #: 35 total cpu time spent up to now is 23.4 secs Computing kpt #: 36 total cpu time spent up to now is 23.8 secs Computing kpt #: 37 total cpu time spent up to now is 24.3 secs Computing kpt #: 38 total cpu time spent up to now is 24.7 secs Computing kpt #: 39 total cpu time spent up to now is 25.2 secs Computing kpt #: 40 total cpu time spent up to now is 25.7 secs Computing kpt #: 41 total cpu time spent up to now is 26.1 secs Computing kpt #: 42 total cpu time spent up to now is 26.6 secs Computing kpt #: 43 total cpu time spent up to now is 27.0 secs Computing kpt #: 44 total cpu time spent up to now is 27.5 secs Computing kpt #: 45 total cpu time spent up to now is 28.0 secs Computing kpt #: 46 total cpu time spent up to now is 28.4 secs Computing kpt #: 47 total cpu time spent up to now is 28.9 secs Computing kpt #: 48 total cpu time spent up to now is 29.4 secs Computing kpt #: 49 total cpu time spent up to now is 29.8 secs Computing kpt #: 50 total cpu time spent up to now is 30.3 secs Computing kpt #: 51 total cpu time spent up to now is 30.7 secs Computing kpt #: 52 total cpu time spent up to now is 31.2 secs Computing kpt #: 53 total cpu time spent up to now is 31.7 secs Computing kpt #: 54 total cpu time spent up to now is 32.1 secs Computing kpt #: 55 total cpu time spent up to now is 32.6 secs Computing kpt #: 56 total cpu time spent up to now is 33.0 secs Computing kpt #: 57 total cpu time spent up to now is 33.4 secs Computing kpt #: 58 total cpu time spent up to now is 33.8 secs Computing kpt #: 59 total cpu time spent up to now is 34.3 secs Computing kpt #: 60 total cpu time spent up to now is 34.7 secs Computing kpt #: 61 total cpu time spent up to now is 35.1 secs Computing kpt #: 62 total cpu time spent up to now is 35.6 secs Computing kpt #: 63 total cpu time spent up to now is 36.0 secs Computing kpt #: 64 total cpu time spent up to now is 36.5 secs Computing kpt #: 65 total cpu time spent up to now is 37.0 secs Computing kpt #: 66 total cpu time spent up to now is 37.4 secs Computing kpt #: 67 total cpu time spent up to now is 37.9 secs Computing kpt #: 68 total cpu time spent up to now is 38.3 secs Computing kpt #: 69 total cpu time spent up to now is 38.8 secs Computing kpt #: 70 total cpu time spent up to now is 39.3 secs Computing kpt #: 71 total cpu time spent up to now is 39.7 secs Computing kpt #: 72 total cpu time spent up to now is 40.2 secs Computing kpt #: 73 total cpu time spent up to now is 40.7 secs Computing kpt #: 74 total cpu time spent up to now is 41.3 secs Computing kpt #: 75 total cpu time spent up to now is 41.8 secs Computing kpt #: 76 total cpu time spent up to now is 42.3 secs Computing kpt #: 77 total cpu time spent up to now is 42.9 secs Computing kpt #: 78 total cpu time spent up to now is 43.5 secs Computing kpt #: 79 total cpu time spent up to now is 44.1 secs Computing kpt #: 80 total cpu time spent up to now is 44.5 secs Computing kpt #: 81 total cpu time spent up to now is 45.1 secs Computing kpt #: 82 total cpu time spent up to now is 45.7 secs Computing kpt #: 83 total cpu time spent up to now is 46.2 secs Computing kpt #: 84 total cpu time spent up to now is 46.7 secs Computing kpt #: 85 total cpu time spent up to now is 47.2 secs Computing kpt #: 86 total cpu time spent up to now is 47.7 secs Computing kpt #: 87 total cpu time spent up to now is 48.4 secs Computing kpt #: 88 total cpu time spent up to now is 48.9 secs Computing kpt #: 89 total cpu time spent up to now is 49.5 secs Computing kpt #: 90 total cpu time spent up to now is 50.1 secs Computing kpt #: 91 total cpu time spent up to now is 50.8 secs Computing kpt #: 92 total cpu time spent up to now is 51.4 secs Computing kpt #: 93 total cpu time spent up to now is 52.0 secs Computing kpt #: 94 total cpu time spent up to now is 52.7 secs Computing kpt #: 95 total cpu time spent up to now is 53.4 secs Computing kpt #: 96 total cpu time spent up to now is 54.1 secs Computing kpt #: 97 total cpu time spent up to now is 55.2 secs Computing kpt #: 98 total cpu time spent up to now is 56.1 secs Computing kpt #: 99 total cpu time spent up to now is 56.9 secs Computing kpt #: 100 total cpu time spent up to now is 57.6 secs Computing kpt #: 101 total cpu time spent up to now is 58.2 secs Computing kpt #: 102 total cpu time spent up to now is 58.9 secs Computing kpt #: 103 total cpu time spent up to now is 59.6 secs Computing kpt #: 104 total cpu time spent up to now is 60.1 secs Computing kpt #: 105 total cpu time spent up to now is 60.8 secs Computing kpt #: 106 total cpu time spent up to now is 61.6 secs Computing kpt #: 107 total cpu time spent up to now is 62.5 secs Computing kpt #: 108 total cpu time spent up to now is 63.2 secs Computing kpt #: 109 total cpu time spent up to now is 63.7 secs Computing kpt #: 110 total cpu time spent up to now is 64.2 secs Computing kpt #: 111 total cpu time spent up to now is 64.8 secs Computing kpt #: 112 total cpu time spent up to now is 65.3 secs Computing kpt #: 113 total cpu time spent up to now is 65.8 secs Computing kpt #: 114 total cpu time spent up to now is 66.3 secs Computing kpt #: 115 total cpu time spent up to now is 66.8 secs Computing kpt #: 116 total cpu time spent up to now is 67.3 secs Computing kpt #: 117 total cpu time spent up to now is 67.7 secs Computing kpt #: 118 total cpu time spent up to now is 68.2 secs Computing kpt #: 119 total cpu time spent up to now is 68.7 secs Computing kpt #: 120 total cpu time spent up to now is 69.1 secs Computing kpt #: 121 total cpu time spent up to now is 69.6 secs Computing kpt #: 122 total cpu time spent up to now is 70.1 secs Computing kpt #: 123 total cpu time spent up to now is 70.6 secs Computing kpt #: 124 total cpu time spent up to now is 71.0 secs Computing kpt #: 125 total cpu time spent up to now is 71.5 secs Computing kpt #: 126 total cpu time spent up to now is 72.0 secs Computing kpt #: 127 total cpu time spent up to now is 72.5 secs Computing kpt #: 128 total cpu time spent up to now is 73.0 secs Computing kpt #: 129 total cpu time spent up to now is 73.4 secs Computing kpt #: 130 total cpu time spent up to now is 73.9 secs Computing kpt #: 131 total cpu time spent up to now is 74.4 secs Computing kpt #: 132 total cpu time spent up to now is 74.9 secs Computing kpt #: 133 total cpu time spent up to now is 75.5 secs Computing kpt #: 134 total cpu time spent up to now is 76.0 secs Computing kpt #: 135 total cpu time spent up to now is 76.5 secs Computing kpt #: 136 total cpu time spent up to now is 77.1 secs Computing kpt #: 137 total cpu time spent up to now is 77.6 secs Computing kpt #: 138 total cpu time spent up to now is 78.2 secs Computing kpt #: 139 total cpu time spent up to now is 78.7 secs Computing kpt #: 140 total cpu time spent up to now is 79.3 secs Computing kpt #: 141 total cpu time spent up to now is 79.9 secs Computing kpt #: 142 total cpu time spent up to now is 80.5 secs Computing kpt #: 143 total cpu time spent up to now is 81.1 secs Computing kpt #: 144 total cpu time spent up to now is 81.7 secs Computing kpt #: 145 total cpu time spent up to now is 82.4 secs Computing kpt #: 146 total cpu time spent up to now is 83.0 secs Computing kpt #: 147 total cpu time spent up to now is 83.5 secs Computing kpt #: 148 total cpu time spent up to now is 84.1 secs Computing kpt #: 149 total cpu time spent up to now is 84.7 secs Computing kpt #: 150 total cpu time spent up to now is 85.1 secs Computing kpt #: 151 total cpu time spent up to now is 85.6 secs Computing kpt #: 152 total cpu time spent up to now is 86.1 secs Computing kpt #: 153 total cpu time spent up to now is 86.5 secs Computing kpt #: 154 total cpu time spent up to now is 87.1 secs Computing kpt #: 155 total cpu time spent up to now is 87.8 secs Computing kpt #: 156 total cpu time spent up to now is 88.6 secs Computing kpt #: 157 total cpu time spent up to now is 89.4 secs Computing kpt #: 158 total cpu time spent up to now is 90.3 secs Computing kpt #: 159 total cpu time spent up to now is 91.1 secs Computing kpt #: 160 total cpu time spent up to now is 91.9 secs Computing kpt #: 161 total cpu time spent up to now is 92.7 secs Computing kpt #: 162 total cpu time spent up to now is 93.9 secs Computing kpt #: 163 total cpu time spent up to now is 94.7 secs Computing kpt #: 164 total cpu time spent up to now is 95.5 secs Computing kpt #: 165 total cpu time spent up to now is 96.4 secs Computing kpt #: 166 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 97.6 secs Computing kpt #: 167 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 98.9 secs Computing kpt #: 168 total cpu time spent up to now is 99.8 secs Computing kpt #: 169 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 101.0 secs Computing kpt #: 170 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 102.3 secs Computing kpt #: 171 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 103.6 secs Computing kpt #: 172 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 104.9 secs Computing kpt #: 173 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 106.3 secs Computing kpt #: 174 total cpu time spent up to now is 107.0 secs Computing kpt #: 175 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 108.3 secs Computing kpt #: 176 total cpu time spent up to now is 109.1 secs Computing kpt #: 177 total cpu time spent up to now is 109.9 secs Computing kpt #: 178 total cpu time spent up to now is 110.6 secs Computing kpt #: 179 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 111.9 secs Computing kpt #: 180 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 113.2 secs Computing kpt #: 181 total cpu time spent up to now is 113.8 secs Computing kpt #: 182 total cpu time spent up to now is 114.3 secs Computing kpt #: 183 total cpu time spent up to now is 114.8 secs Computing kpt #: 184 total cpu time spent up to now is 115.5 secs Computing kpt #: 185 total cpu time spent up to now is 116.2 secs Computing kpt #: 186 total cpu time spent up to now is 117.0 secs Computing kpt #: 187 total cpu time spent up to now is 117.6 secs Computing kpt #: 188 total cpu time spent up to now is 118.3 secs Computing kpt #: 189 total cpu time spent up to now is 119.0 secs Computing kpt #: 190 total cpu time spent up to now is 119.6 secs Computing kpt #: 191 total cpu time spent up to now is 120.2 secs Computing kpt #: 192 total cpu time spent up to now is 120.8 secs Computing kpt #: 193 total cpu time spent up to now is 121.4 secs Computing kpt #: 194 total cpu time spent up to now is 121.8 secs Computing kpt #: 195 total cpu time spent up to now is 122.4 secs Computing kpt #: 196 total cpu time spent up to now is 123.0 secs Computing kpt #: 197 total cpu time spent up to now is 123.5 secs Computing kpt #: 198 total cpu time spent up to now is 124.2 secs Computing kpt #: 199 total cpu time spent up to now is 124.7 secs Computing kpt #: 200 total cpu time spent up to now is 125.3 secs Computing kpt #: 201 total cpu time spent up to now is 125.9 secs Computing kpt #: 202 total cpu time spent up to now is 126.5 secs Computing kpt #: 203 total cpu time spent up to now is 127.0 secs Computing kpt #: 204 total cpu time spent up to now is 127.6 secs Computing kpt #: 205 total cpu time spent up to now is 128.1 secs Computing kpt #: 206 total cpu time spent up to now is 128.7 secs Computing kpt #: 207 total cpu time spent up to now is 129.2 secs Computing kpt #: 208 total cpu time spent up to now is 129.8 secs Computing kpt #: 209 total cpu time spent up to now is 130.4 secs Computing kpt #: 210 total cpu time spent up to now is 130.9 secs Computing kpt #: 211 total cpu time spent up to now is 131.5 secs Computing kpt #: 212 total cpu time spent up to now is 131.9 secs Computing kpt #: 213 total cpu time spent up to now is 132.5 secs Computing kpt #: 214 total cpu time spent up to now is 133.0 secs Computing kpt #: 215 total cpu time spent up to now is 133.5 secs Computing kpt #: 216 total cpu time spent up to now is 134.1 secs Computing kpt #: 217 total cpu time spent up to now is 134.7 secs Computing kpt #: 218 total cpu time spent up to now is 135.3 secs Computing kpt #: 219 total cpu time spent up to now is 136.0 secs Computing kpt #: 220 total cpu time spent up to now is 136.8 secs Computing kpt #: 221 total cpu time spent up to now is 137.6 secs Computing kpt #: 222 total cpu time spent up to now is 138.4 secs Computing kpt #: 223 total cpu time spent up to now is 139.2 secs Computing kpt #: 224 total cpu time spent up to now is 139.9 secs Computing kpt #: 225 total cpu time spent up to now is 140.6 secs Computing kpt #: 226 total cpu time spent up to now is 141.4 secs Computing kpt #: 227 total cpu time spent up to now is 142.1 secs Computing kpt #: 228 total cpu time spent up to now is 142.8 secs Computing kpt #: 229 total cpu time spent up to now is 143.5 secs Computing kpt #: 230 total cpu time spent up to now is 144.2 secs Computing kpt #: 231 total cpu time spent up to now is 144.9 secs Computing kpt #: 232 total cpu time spent up to now is 145.5 secs Computing kpt #: 233 total cpu time spent up to now is 146.2 secs Computing kpt #: 234 total cpu time spent up to now is 146.8 secs Computing kpt #: 235 total cpu time spent up to now is 147.4 secs Computing kpt #: 236 total cpu time spent up to now is 148.0 secs Computing kpt #: 237 total cpu time spent up to now is 148.7 secs Computing kpt #: 238 total cpu time spent up to now is 149.3 secs Computing kpt #: 239 total cpu time spent up to now is 149.9 secs Computing kpt #: 240 total cpu time spent up to now is 150.6 secs Computing kpt #: 241 total cpu time spent up to now is 151.2 secs Computing kpt #: 242 total cpu time spent up to now is 151.9 secs Computing kpt #: 243 total cpu time spent up to now is 152.6 secs Computing kpt #: 244 total cpu time spent up to now is 153.3 secs Computing kpt #: 245 total cpu time spent up to now is 153.9 secs Computing kpt #: 246 total cpu time spent up to now is 154.6 secs Computing kpt #: 247 total cpu time spent up to now is 155.3 secs Computing kpt #: 248 total cpu time spent up to now is 155.9 secs Computing kpt #: 249 total cpu time spent up to now is 156.6 secs Computing kpt #: 250 total cpu time spent up to now is 157.2 secs Computing kpt #: 251 total cpu time spent up to now is 157.9 secs Computing kpt #: 252 total cpu time spent up to now is 158.5 secs Computing kpt #: 253 total cpu time spent up to now is 159.1 secs Computing kpt #: 254 total cpu time spent up to now is 159.7 secs Computing kpt #: 255 total cpu time spent up to now is 160.3 secs Computing kpt #: 256 total cpu time spent up to now is 160.9 secs Computing kpt #: 257 total cpu time spent up to now is 161.5 secs Computing kpt #: 258 total cpu time spent up to now is 162.0 secs Computing kpt #: 259 total cpu time spent up to now is 162.6 secs Computing kpt #: 260 total cpu time spent up to now is 163.1 secs Computing kpt #: 261 total cpu time spent up to now is 163.6 secs Computing kpt #: 262 total cpu time spent up to now is 164.0 secs Computing kpt #: 263 total cpu time spent up to now is 164.5 secs Computing kpt #: 264 total cpu time spent up to now is 164.9 secs Computing kpt #: 265 total cpu time spent up to now is 165.4 secs Computing kpt #: 266 total cpu time spent up to now is 165.9 secs Computing kpt #: 267 total cpu time spent up to now is 166.3 secs Computing kpt #: 268 total cpu time spent up to now is 166.8 secs Computing kpt #: 269 total cpu time spent up to now is 167.3 secs Computing kpt #: 270 total cpu time spent up to now is 167.7 secs Computing kpt #: 271 total cpu time spent up to now is 168.2 secs Computing kpt #: 272 total cpu time spent up to now is 168.6 secs Computing kpt #: 273 total cpu time spent up to now is 169.0 secs Computing kpt #: 274 total cpu time spent up to now is 169.5 secs Computing kpt #: 275 total cpu time spent up to now is 169.9 secs Computing kpt #: 276 total cpu time spent up to now is 170.3 secs Computing kpt #: 277 total cpu time spent up to now is 170.8 secs Computing kpt #: 278 total cpu time spent up to now is 171.2 secs Computing kpt #: 279 total cpu time spent up to now is 171.6 secs Computing kpt #: 280 total cpu time spent up to now is 172.1 secs Computing kpt #: 281 total cpu time spent up to now is 172.5 secs Computing kpt #: 282 total cpu time spent up to now is 173.0 secs Computing kpt #: 283 total cpu time spent up to now is 173.4 secs Computing kpt #: 284 total cpu time spent up to now is 173.8 secs Computing kpt #: 285 total cpu time spent up to now is 174.3 secs Computing kpt #: 286 total cpu time spent up to now is 174.7 secs Computing kpt #: 287 total cpu time spent up to now is 175.2 secs Computing kpt #: 288 total cpu time spent up to now is 175.7 secs Computing kpt #: 289 total cpu time spent up to now is 176.1 secs Computing kpt #: 290 total cpu time spent up to now is 176.6 secs Computing kpt #: 291 total cpu time spent up to now is 177.0 secs Computing kpt #: 292 total cpu time spent up to now is 177.5 secs Computing kpt #: 293 total cpu time spent up to now is 178.0 secs Computing kpt #: 294 total cpu time spent up to now is 178.4 secs Computing kpt #: 295 total cpu time spent up to now is 178.9 secs Computing kpt #: 296 total cpu time spent up to now is 179.3 secs Computing kpt #: 297 total cpu time spent up to now is 179.8 secs Computing kpt #: 298 total cpu time spent up to now is 180.3 secs Computing kpt #: 299 total cpu time spent up to now is 180.8 secs Computing kpt #: 300 total cpu time spent up to now is 181.2 secs Computing kpt #: 301 total cpu time spent up to now is 181.8 secs Computing kpt #: 302 total cpu time spent up to now is 182.2 secs Computing kpt #: 303 total cpu time spent up to now is 182.7 secs Computing kpt #: 304 total cpu time spent up to now is 183.2 secs Computing kpt #: 305 total cpu time spent up to now is 183.7 secs Computing kpt #: 306 total cpu time spent up to now is 184.1 secs Computing kpt #: 307 total cpu time spent up to now is 184.7 secs Computing kpt #: 308 total cpu time spent up to now is 185.2 secs Computing kpt #: 309 total cpu time spent up to now is 185.8 secs Computing kpt #: 310 total cpu time spent up to now is 186.3 secs Computing kpt #: 311 total cpu time spent up to now is 186.9 secs Computing kpt #: 312 total cpu time spent up to now is 187.5 secs Computing kpt #: 313 total cpu time spent up to now is 187.9 secs Computing kpt #: 314 total cpu time spent up to now is 188.5 secs Computing kpt #: 315 total cpu time spent up to now is 189.0 secs Computing kpt #: 316 total cpu time spent up to now is 189.6 secs Computing kpt #: 317 total cpu time spent up to now is 190.0 secs Computing kpt #: 318 total cpu time spent up to now is 190.5 secs Computing kpt #: 319 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 191.8 secs Computing kpt #: 320 total cpu time spent up to now is 192.7 secs Computing kpt #: 321 total cpu time spent up to now is 193.5 secs Computing kpt #: 322 total cpu time spent up to now is 194.3 secs Computing kpt #: 323 total cpu time spent up to now is 195.1 secs Computing kpt #: 324 total cpu time spent up to now is 195.8 secs Computing kpt #: 325 total cpu time spent up to now is 196.7 secs Computing kpt #: 326 total cpu time spent up to now is 197.5 secs Computing kpt #: 327 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 198.8 secs Computing kpt #: 328 total cpu time spent up to now is 199.8 secs Computing kpt #: 329 total cpu time spent up to now is 200.4 secs Computing kpt #: 330 total cpu time spent up to now is 200.9 secs Computing kpt #: 331 total cpu time spent up to now is 201.4 secs Computing kpt #: 332 total cpu time spent up to now is 201.9 secs Computing kpt #: 333 total cpu time spent up to now is 202.4 secs Computing kpt #: 334 total cpu time spent up to now is 202.9 secs Computing kpt #: 335 total cpu time spent up to now is 203.6 secs Computing kpt #: 336 total cpu time spent up to now is 204.5 secs Computing kpt #: 337 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 205.9 secs Computing kpt #: 338 total cpu time spent up to now is 207.0 secs Computing kpt #: 339 total cpu time spent up to now is 208.2 secs Computing kpt #: 340 total cpu time spent up to now is 209.1 secs Computing kpt #: 341 total cpu time spent up to now is 209.8 secs Computing kpt #: 342 total cpu time spent up to now is 210.7 secs Computing kpt #: 343 total cpu time spent up to now is 211.3 secs Computing kpt #: 344 total cpu time spent up to now is 211.8 secs Computing kpt #: 345 total cpu time spent up to now is 212.2 secs Computing kpt #: 346 total cpu time spent up to now is 212.7 secs Computing kpt #: 347 total cpu time spent up to now is 213.1 secs Computing kpt #: 348 total cpu time spent up to now is 213.6 secs Computing kpt #: 349 total cpu time spent up to now is 214.0 secs Computing kpt #: 350 total cpu time spent up to now is 214.5 secs Computing kpt #: 351 total cpu time spent up to now is 214.9 secs Computing kpt #: 352 total cpu time spent up to now is 215.4 secs Computing kpt #: 353 total cpu time spent up to now is 215.8 secs Computing kpt #: 354 total cpu time spent up to now is 216.3 secs Computing kpt #: 355 total cpu time spent up to now is 216.7 secs Computing kpt #: 356 total cpu time spent up to now is 217.2 secs Computing kpt #: 357 total cpu time spent up to now is 217.6 secs Computing kpt #: 358 total cpu time spent up to now is 218.5 secs Computing kpt #: 359 total cpu time spent up to now is 218.9 secs Computing kpt #: 360 total cpu time spent up to now is 219.3 secs Computing kpt #: 361 total cpu time spent up to now is 219.8 secs ethr = 2.94E-08, avg # of iterations = 31.4 total cpu time spent up to now is 219.8 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2777 PWs) bands (ev): -30.2729 -30.2729 -11.5764 -11.5764 -11.2224 -11.2224 -11.1738 -11.1738 -0.3209 -0.3209 3.5446 3.5446 4.9268 4.9268 7.3047 7.3047 7.3209 7.3209 7.6336 7.6336 7.8467 7.8467 8.7104 8.7104 8.7197 8.7197 9.3807 9.3807 9.3989 9.3989 10.0037 10.0037 10.1833 10.1833 10.2047 10.2047 10.7283 10.7283 10.9037 10.9037 12.5430 12.5430 k = 0.0000 0.0000 0.0183 ( 2781 PWs) bands (ev): -30.2729 -30.2729 -11.5765 -11.5765 -11.2225 -11.2225 -11.1738 -11.1738 -0.3196 -0.3196 3.5445 3.5445 4.9280 4.9280 7.3035 7.3035 7.3199 7.3199 7.6342 7.6342 7.8476 7.8476 8.7082 8.7082 8.7185 8.7185 9.3799 9.3799 9.3996 9.3996 10.0025 10.0025 10.1808 10.1808 10.2025 10.2025 10.7319 10.7319 10.9006 10.9006 12.5349 12.5349 k = 0.0000 0.0000 0.0366 ( 2781 PWs) bands (ev): -30.2728 -30.2728 -11.5766 -11.5766 -11.2228 -11.2228 -11.1738 -11.1738 -0.3156 -0.3156 3.5442 3.5442 4.9316 4.9316 7.2989 7.2989 7.3181 7.3181 7.6358 7.6358 7.8504 7.8504 8.6988 8.6988 8.7179 8.7179 9.3778 9.3778 9.4014 9.4014 9.9996 9.9996 10.1724 10.1724 10.1970 10.1970 10.7424 10.7424 10.8916 10.8916 12.5081 12.5081 k = 0.0000 0.0000 0.0548 ( 2783 PWs) bands (ev): -30.2728 -30.2728 -11.5769 -11.5769 -11.2232 -11.2232 -11.1738 -11.1738 -0.3089 -0.3089 3.5438 3.5438 4.9377 4.9377 7.2894 7.2894 7.3169 7.3169 7.6386 7.6386 7.8548 7.8548 8.6809 8.6809 8.7191 8.7191 9.3750 9.3750 9.4038 9.4038 9.9948 9.9948 10.1572 10.1572 10.1904 10.1904 10.7589 10.7589 10.8769 10.8769 12.4657 12.4657 k = 0.0000 0.0000 0.0731 ( 2793 PWs) bands (ev): -30.2727 -30.2727 -11.5772 -11.5772 -11.2237 -11.2237 -11.1739 -11.1739 -0.2996 -0.2996 3.5432 3.5432 4.9461 4.9461 7.2750 7.2750 7.3167 7.3167 7.6423 7.6423 7.8610 7.8610 8.6554 8.6554 8.7215 8.7215 9.3719 9.3719 9.4062 9.4062 9.9881 9.9881 10.1361 10.1361 10.1832 10.1832 10.7796 10.7796 10.8573 10.8573 12.4103 12.4103 k = 0.0000 0.0000 0.0914 ( 2797 PWs) bands (ev): -30.2727 -30.2727 -11.5777 -11.5777 -11.2244 -11.2244 -11.1739 -11.1739 -0.2876 -0.2876 3.5425 3.5425 4.9569 4.9569 7.2561 7.2561 7.3172 7.3172 7.6472 7.6472 7.8685 7.8685 8.6227 8.6227 8.7246 8.7246 9.3687 9.3687 9.4084 9.4084 9.9794 9.9794 10.1112 10.1112 10.1749 10.1749 10.8031 10.8031 10.8336 10.8336 12.3450 12.3450 k = 0.0000 0.0000 0.1097 ( 2797 PWs) bands (ev): -30.2726 -30.2726 -11.5782 -11.5782 -11.2252 -11.2252 -11.1740 -11.1740 -0.2730 -0.2730 3.5416 3.5416 4.9700 4.9700 7.2333 7.2333 7.3181 7.3181 7.6533 7.6533 7.8773 7.8773 8.5832 8.5832 8.7284 8.7284 9.3655 9.3655 9.4102 9.4102 9.9689 9.9689 10.0840 10.0840 10.1653 10.1653 10.8050 10.8050 10.8298 10.8298 12.2726 12.2726 k = 0.0000 0.0000 0.1280 ( 2797 PWs) bands (ev): -30.2725 -30.2725 -11.5788 -11.5788 -11.2262 -11.2262 -11.1741 -11.1741 -0.2559 -0.2559 3.5407 3.5407 4.9852 4.9852 7.2070 7.2070 7.3194 7.3194 7.6605 7.6605 7.8873 7.8873 8.5372 8.5372 8.7328 8.7328 9.3624 9.3624 9.4117 9.4117 9.9564 9.9564 10.0556 10.0556 10.1544 10.1544 10.7751 10.7751 10.8558 10.8558 12.1955 12.1955 k = 0.0000 0.0000 0.1463 ( 2801 PWs) bands (ev): -30.2724 -30.2724 -11.5795 -11.5795 -11.2273 -11.2273 -11.1742 -11.1742 -0.2362 -0.2362 3.5396 3.5396 5.0027 5.0027 7.1775 7.1775 7.3209 7.3209 7.6688 7.6688 7.8981 7.8981 8.4853 8.4853 8.7375 8.7375 9.3592 9.3592 9.4125 9.4125 9.9418 9.9418 10.0272 10.0272 10.1420 10.1420 10.7427 10.7427 10.8821 10.8821 12.1158 12.1158 k = 0.0000 0.0000 0.1645 ( 2797 PWs) bands (ev): -30.2722 -30.2722 -11.5803 -11.5803 -11.2285 -11.2285 -11.1742 -11.1742 -0.2140 -0.2140 3.5385 3.5385 5.0222 5.0222 7.1452 7.1452 7.3227 7.3227 7.6782 7.6782 7.9098 7.9098 8.4280 8.4280 8.7427 8.7427 9.3560 9.3560 9.4127 9.4127 9.9251 9.9251 9.9993 9.9993 10.1284 10.1284 10.7088 10.7088 10.9079 10.9079 12.0350 12.0350 k = 0.0000 0.0000 0.1828 ( 2797 PWs) bands (ev): -30.2721 -30.2721 -11.5811 -11.5811 -11.2298 -11.2298 -11.1743 -11.1743 -0.1893 -0.1893 3.5374 3.5374 5.0436 5.0436 7.1104 7.1104 7.3248 7.3248 7.6886 7.6886 7.9221 7.9221 8.3656 8.3656 8.7480 8.7480 9.3527 9.3527 9.4121 9.4121 9.9064 9.9064 9.9726 9.9726 10.1134 10.1134 10.6738 10.6738 10.9328 10.9328 11.9546 11.9546 k = 0.0000 0.0000 0.2011 ( 2797 PWs) bands (ev): -30.2719 -30.2719 -11.5821 -11.5821 -11.2313 -11.2313 -11.1744 -11.1744 -0.1622 -0.1622 3.5362 3.5362 5.0669 5.0669 7.0734 7.0734 7.3269 7.3269 7.7001 7.7001 7.9349 7.9349 8.2988 8.2988 8.7535 8.7535 9.3490 9.3490 9.4107 9.4107 9.8858 9.8858 9.9472 9.9472 10.0971 10.0971 10.6383 10.6383 10.9565 10.9565 11.8755 11.8755 k = 0.0000 0.0000 0.2194 ( 2805 PWs) bands (ev): -30.2718 -30.2718 -11.5831 -11.5831 -11.2329 -11.2329 -11.1745 -11.1745 -0.1328 -0.1328 3.5350 3.5350 5.0918 5.0918 7.0346 7.0346 7.3291 7.3291 7.7126 7.7126 7.9482 7.9482 8.2281 8.2281 8.7590 8.7590 9.3449 9.3449 9.4084 9.4084 9.8636 9.8636 9.9233 9.9233 10.0796 10.0796 10.6025 10.6025 10.9788 10.9788 11.7987 11.7987 k = 0.0000 0.0000 0.2377 ( 2809 PWs) bands (ev): -30.2716 -30.2716 -11.5842 -11.5842 -11.2346 -11.2346 -11.1746 -11.1746 -0.1011 -0.1011 3.5339 3.5339 5.1183 5.1183 6.9943 6.9943 7.3316 7.3316 7.7262 7.7262 7.9618 7.9618 8.1542 8.1542 8.7644 8.7644 9.3402 9.3402 9.4050 9.4050 9.8404 9.8404 9.9004 9.9004 10.0610 10.0610 10.5668 10.5668 10.9995 10.9995 11.7249 11.7249 k = 0.0000 0.0000 0.2559 ( 2817 PWs) bands (ev): -30.2714 -30.2714 -11.5854 -11.5854 -11.2364 -11.2364 -11.1747 -11.1747 -0.0672 -0.0672 3.5328 3.5328 5.1460 5.1460 6.9528 6.9528 7.3342 7.3342 7.7407 7.7407 7.9752 7.9752 8.0779 8.0779 8.7695 8.7695 9.3347 9.3347 9.4004 9.4004 9.8168 9.8168 9.8782 9.8782 10.0413 10.0413 10.5312 10.5312 11.0189 11.0189 11.6546 11.6546 k = 0.0000 0.0000 0.2742 ( 2821 PWs) bands (ev): -30.2712 -30.2712 -11.5867 -11.5867 -11.2383 -11.2383 -11.1748 -11.1748 -0.0311 -0.0311 3.5318 3.5318 5.1748 5.1748 6.9107 6.9107 7.3370 7.3370 7.7561 7.7561 7.9815 7.9815 8.0068 8.0068 8.7743 8.7743 9.3282 9.3282 9.3945 9.3945 9.7934 9.7934 9.8566 9.8566 10.0208 10.0208 10.4962 10.4962 11.0368 11.0368 11.5883 11.5883 k = 0.0000 0.0000 0.2925 ( 2813 PWs) bands (ev): -30.2709 -30.2709 -11.5879 -11.5879 -11.2402 -11.2402 -11.1749 -11.1749 0.0071 0.0071 3.5310 3.5310 5.2044 5.2044 6.8684 6.8684 7.3399 7.3399 7.7725 7.7725 7.9142 7.9142 8.0077 8.0077 8.7786 8.7786 9.3205 9.3205 9.3873 9.3873 9.7707 9.7707 9.8355 9.8355 9.9995 9.9995 10.4619 10.4619 11.0532 11.0532 11.5263 11.5263 k = 0.0000 0.0000 0.3108 ( 2809 PWs) bands (ev): -30.2707 -30.2707 -11.5892 -11.5892 -11.2422 -11.2422 -11.1749 -11.1749 0.0472 0.0472 3.5303 3.5303 5.2344 5.2344 6.8263 6.8263 7.3428 7.3428 7.7890 7.7890 7.8331 7.8331 8.0218 8.0218 8.7823 8.7823 9.3114 9.3114 9.3786 9.3786 9.7489 9.7489 9.8147 9.8147 9.9775 9.9775 10.4281 10.4281 11.0681 11.0681 11.4691 11.4691 k = 0.0000 0.0000 0.3291 ( 2809 PWs) bands (ev): -30.2705 -30.2705 -11.5906 -11.5906 -11.2443 -11.2443 -11.1750 -11.1750 0.0892 0.0892 3.5298 3.5298 5.2645 5.2645 6.7849 6.7849 7.3458 7.3458 7.7472 7.7472 7.8095 7.8095 8.0365 8.0365 8.7853 8.7853 9.3006 9.3006 9.3683 9.3683 9.7282 9.7282 9.7944 9.7944 9.9549 9.9549 10.3950 10.3950 11.0817 11.0817 11.4167 11.4167 k = 0.0000 0.0000 0.3474 ( 2807 PWs) bands (ev): -30.2702 -30.2702 -11.5921 -11.5921 -11.2465 -11.2465 -11.1751 -11.1751 0.1329 0.1329 3.5294 3.5294 5.2943 5.2943 6.7450 6.7450 7.3489 7.3489 7.6632 7.6632 7.8280 7.8280 8.0513 8.0513 8.7875 8.7875 9.2880 9.2880 9.3564 9.3564 9.7088 9.7088 9.7746 9.7746 9.9318 9.9318 10.3628 10.3628 11.0939 11.0939 11.3693 11.3693 k = 0.0000 0.0000 0.3656 ( 2807 PWs) bands (ev): -30.2700 -30.2700 -11.5936 -11.5936 -11.2487 -11.2487 -11.1752 -11.1752 0.1784 0.1784 3.5293 3.5293 5.3232 5.3232 6.7071 6.7071 7.3520 7.3520 7.5784 7.5784 7.8478 7.8478 8.0662 8.0662 8.7888 8.7888 9.2736 9.2736 9.3427 9.3427 9.6907 9.6907 9.7555 9.7555 9.9085 9.9085 10.3312 10.3312 11.1047 11.1047 11.3270 11.3270 k = 0.0000 0.0000 0.3839 ( 2805 PWs) bands (ev): -30.2697 -30.2697 -11.5951 -11.5951 -11.2510 -11.2510 -11.1752 -11.1752 0.2254 0.2254 3.5295 3.5295 5.3508 5.3508 6.6719 6.6719 7.3551 7.3551 7.4934 7.4934 7.8683 7.8683 8.0810 8.0810 8.7891 8.7891 9.2571 9.2571 9.3274 9.3274 9.6739 9.6739 9.7375 9.7375 9.8851 9.8851 10.3005 10.3005 11.1143 11.1143 11.2898 11.2898 k = 0.0000 0.0000 0.4022 ( 2809 PWs) bands (ev): -30.2694 -30.2694 -11.5966 -11.5966 -11.2533 -11.2533 -11.1753 -11.1753 0.2738 0.2738 3.5298 3.5298 5.3765 5.3765 6.6401 6.6401 7.3580 7.3580 7.4087 7.4087 7.8894 7.8894 8.0955 8.0955 8.7883 8.7883 9.2385 9.2385 9.3103 9.3103 9.6580 9.6580 9.7209 9.7209 9.8615 9.8615 10.2706 10.2706 11.1225 11.1225 11.2578 11.2578 k = 0.0000 0.0000 0.4205 ( 2811 PWs) bands (ev): -30.2691 -30.2691 -11.5982 -11.5982 -11.2556 -11.2556 -11.1753 -11.1753 0.3235 0.3235 3.5305 3.5305 5.3995 5.3995 6.6126 6.6126 7.3238 7.3238 7.3617 7.3617 7.9111 7.9111 8.1098 8.1098 8.7864 8.7864 9.2180 9.2180 9.2916 9.2916 9.6428 9.6428 9.7060 9.7060 9.8380 9.8380 10.2415 10.2415 11.1293 11.1293 11.2310 11.2310 k = 0.0000 0.0000 0.4388 ( 2811 PWs) bands (ev): -30.2689 -30.2689 -11.5998 -11.5998 -11.2580 -11.2580 -11.1754 -11.1754 0.3744 0.3744 3.5315 3.5315 5.4194 5.4194 6.5902 6.5902 7.2403 7.2403 7.3647 7.3647 7.9333 7.9333 8.1238 8.1238 8.7833 8.7833 9.1956 9.1956 9.2715 9.2715 9.6279 9.6279 9.6932 9.6932 9.8149 9.8149 10.2132 10.2132 11.1343 11.1343 11.2096 11.2096 k = 0.0000 0.0000 0.4571 ( 2807 PWs) bands (ev): -30.2686 -30.2686 -11.6014 -11.6014 -11.2603 -11.2603 -11.1754 -11.1754 0.4263 0.4263 3.5327 3.5327 5.4354 5.4354 6.5734 6.5734 7.1575 7.1575 7.3678 7.3678 7.9560 7.9560 8.1371 8.1371 8.7790 8.7790 9.1714 9.1714 9.2501 9.2501 9.6130 9.6130 9.6826 9.6826 9.7922 9.7922 10.1857 10.1857 11.1369 11.1369 11.1940 11.1940 k = 0.0000 0.0000 0.4753 ( 2803 PWs) bands (ev): -30.2683 -30.2683 -11.6030 -11.6030 -11.2626 -11.2626 -11.1754 -11.1754 0.4791 0.4791 3.5343 3.5343 5.4473 5.4473 6.5630 6.5630 7.0759 7.0759 7.3709 7.3709 7.9790 7.9790 8.1499 8.1499 8.7735 8.7735 9.1456 9.1456 9.2276 9.2276 9.5980 9.5980 9.6743 9.6743 9.7703 9.7703 10.1589 10.1589 11.1367 11.1367 11.1844 11.1844 k = 0.0000 0.0000 0.4936 ( 2799 PWs) bands (ev): -30.2680 -30.2680 -11.6046 -11.6046 -11.2650 -11.2650 -11.1754 -11.1754 0.5325 0.5325 3.5362 3.5362 5.4546 5.4546 6.5592 6.5592 6.9955 6.9955 7.3740 7.3740 8.0021 8.0021 8.1619 8.1619 8.7667 8.7667 9.1183 9.1183 9.2043 9.2043 9.5830 9.5830 9.6678 9.6678 9.7493 9.7493 10.1330 10.1330 11.1340 11.1340 11.1804 11.1804 k = 0.0000 0.0000 0.5119 ( 2793 PWs) bands (ev): -30.2677 -30.2677 -11.6062 -11.6062 -11.2673 -11.2673 -11.1754 -11.1754 0.5865 0.5865 3.5384 3.5384 5.4574 5.4574 6.5623 6.5623 6.9165 6.9165 7.3771 7.3771 8.0254 8.0254 8.1732 8.1732 8.7587 8.7587 9.0898 9.0898 9.1803 9.1803 9.5680 9.5680 9.6627 9.6627 9.7295 9.7295 10.1079 10.1079 11.1303 11.1303 11.1798 11.1798 k = 0.0000 0.0000 0.5302 ( 2793 PWs) bands (ev): -30.2674 -30.2674 -11.6078 -11.6078 -11.2696 -11.2696 -11.1754 -11.1754 0.6408 0.6408 3.5409 3.5409 5.4558 5.4558 6.5720 6.5720 6.8392 6.8392 7.3801 7.3801 8.0486 8.0486 8.1834 8.1834 8.7494 8.7494 9.0601 9.0601 9.1558 9.1558 9.5532 9.5532 9.6585 9.6585 9.7116 9.7116 10.0835 10.0835 11.1271 11.1271 11.1809 11.1809 k = 0.0000 0.0000 0.5485 ( 2797 PWs) bands (ev): -30.2671 -30.2671 -11.6094 -11.6094 -11.2719 -11.2719 -11.1754 -11.1754 0.6953 0.6953 3.5437 3.5437 5.4504 5.4504 6.5881 6.5881 6.7636 6.7636 7.3830 7.3830 8.0716 8.0716 8.1925 8.1925 8.7390 8.7390 9.0295 9.0295 9.1309 9.1309 9.5388 9.5388 9.6540 9.6540 9.6964 9.6964 10.0599 10.0599 11.1251 11.1251 11.1827 11.1827 k = 0.0000 0.0000 0.5667 ( 2793 PWs) bands (ev): -30.2668 -30.2668 -11.6110 -11.6110 -11.2742 -11.2742 -11.1754 -11.1754 0.7498 0.7498 3.5469 3.5469 5.4416 5.4416 6.6099 6.6099 6.6899 6.6899 7.3859 7.3859 8.0943 8.0943 8.2005 8.2005 8.7274 8.7274 8.9982 8.9982 9.1059 9.1059 9.5250 9.5250 9.6480 9.6480 9.6853 9.6853 10.0370 10.0370 11.1244 11.1244 11.1847 11.1847 k = 0.0000 0.0000 0.5850 ( 2797 PWs) bands (ev): -30.2665 -30.2665 -11.6126 -11.6126 -11.2764 -11.2764 -11.1754 -11.1754 0.8040 0.8040 3.5503 3.5503 5.4303 5.4303 6.6177 6.6177 6.6372 6.6372 7.3886 7.3886 8.1166 8.1166 8.2072 8.2072 8.7148 8.7148 8.9665 8.9665 9.0810 9.0810 9.5117 9.5117 9.6393 9.6393 9.6791 9.6791 10.0148 10.0148 11.1247 11.1247 11.1865 11.1865 k = 0.0000 0.0000 0.6033 ( 2789 PWs) bands (ev): -30.2662 -30.2662 -11.6141 -11.6141 -11.2786 -11.2786 -11.1753 -11.1753 0.8579 0.8579 3.5540 3.5540 5.4172 5.4172 6.5484 6.5484 6.6681 6.6681 7.3913 7.3913 8.1382 8.1382 8.2125 8.2125 8.7012 8.7012 8.9344 8.9344 9.0562 9.0562 9.4991 9.4991 9.6290 9.6290 9.6768 9.6768 9.9935 9.9935 11.1259 11.1259 11.1883 11.1883 k = 0.0000 0.0000 0.6216 ( 2785 PWs) bands (ev): -30.2660 -30.2660 -11.6156 -11.6156 -11.2807 -11.2807 -11.1753 -11.1753 0.9111 0.9111 3.5579 3.5579 5.4031 5.4031 6.4810 6.4810 6.7027 6.7027 7.3940 7.3940 8.1588 8.1588 8.2164 8.2164 8.6867 8.6867 8.9021 8.9021 9.0317 9.0317 9.4873 9.4873 9.6188 9.6188 9.6767 9.6767 9.9729 9.9729 11.1274 11.1274 11.1898 11.1898 k = 0.0000 0.0000 0.6399 ( 2787 PWs) bands (ev): -30.2657 -30.2657 -11.6171 -11.6171 -11.2828 -11.2828 -11.1752 -11.1752 0.9634 0.9634 3.5621 3.5621 5.3886 5.3886 6.4159 6.4159 6.7401 6.7401 7.3966 7.3966 8.1781 8.1781 8.2192 8.2192 8.6714 8.6714 8.8699 8.8699 9.0076 9.0076 9.4761 9.4761 9.6096 9.6096 9.6780 9.6780 9.9529 9.9529 11.1289 11.1289 11.1911 11.1911 k = 0.0000 0.0000 0.6582 ( 2799 PWs) bands (ev): -30.2654 -30.2654 -11.6185 -11.6185 -11.2848 -11.2848 -11.1752 -11.1752 1.0147 1.0147 3.5664 3.5664 5.3745 5.3745 6.3531 6.3531 6.7796 6.7796 7.3990 7.3990 8.1945 8.1945 8.2220 8.2220 8.6555 8.6555 8.8378 8.8378 8.9839 8.9839 9.4656 9.4656 9.6018 9.6018 9.6801 9.6801 9.9337 9.9337 11.1300 11.1300 11.1921 11.1921 k = 0.0000 0.0000 0.6764 ( 2798 PWs) bands (ev): -30.2652 -30.2652 -11.6199 -11.6199 -11.2868 -11.2868 -11.1752 -11.1752 1.0648 1.0648 3.5709 3.5709 5.3613 5.3613 6.2928 6.2928 6.8204 6.8204 7.4014 7.4014 8.2040 8.2040 8.2288 8.2288 8.6391 8.6391 8.8061 8.8061 8.9609 8.9609 9.4561 9.4561 9.5958 9.5958 9.6827 9.6827 9.9152 9.9152 11.1303 11.1303 11.1928 11.1928 k = 0.0000 0.0000 0.6947 ( 2802 PWs) bands (ev): -30.2649 -30.2649 -11.6213 -11.6213 -11.2887 -11.2887 -11.1751 -11.1751 1.1134 1.1134 3.5756 3.5756 5.3493 5.3493 6.2350 6.2350 6.8621 6.8621 7.4036 7.4036 8.2046 8.2046 8.2415 8.2415 8.6222 8.6222 8.7748 8.7748 8.9385 8.9385 9.4473 9.4473 9.5918 9.5918 9.6857 9.6857 9.8974 9.8974 11.1296 11.1296 11.1933 11.1933 k = 0.0000 0.0000 0.7130 ( 2806 PWs) bands (ev): -30.2647 -30.2647 -11.6226 -11.6226 -11.2905 -11.2905 -11.1751 -11.1751 1.1604 1.1604 3.5804 3.5804 5.3390 5.3390 6.1798 6.1798 6.9039 6.9039 7.4058 7.4058 8.2004 8.2004 8.2558 8.2558 8.6052 8.6052 8.7441 8.7441 8.9168 8.9168 9.4393 9.4393 9.5897 9.5897 9.6889 9.6889 9.8804 9.8804 11.1274 11.1274 11.1935 11.1935 k = 0.0000 0.0000 0.7313 ( 2804 PWs) bands (ev): -30.2644 -30.2644 -11.6238 -11.6238 -11.2922 -11.2922 -11.1750 -11.1750 1.2056 1.2056 3.5852 3.5852 5.3307 5.3307 6.1273 6.1273 6.9455 6.9455 7.4079 7.4079 8.1933 8.1933 8.2697 8.2697 8.5882 8.5882 8.7142 8.7142 8.8960 8.8960 9.4321 9.4321 9.5897 9.5897 9.6923 9.6923 9.8640 9.8640 11.1237 11.1237 11.1937 11.1937 k = 0.0000 0.0000 0.7496 ( 2808 PWs) bands (ev): -30.2642 -30.2642 -11.6250 -11.6250 -11.2939 -11.2939 -11.1750 -11.1750 1.2488 1.2488 3.5901 3.5901 5.3245 5.3245 6.0774 6.0774 6.9863 6.9863 7.4098 7.4098 8.1841 8.1841 8.2825 8.2825 8.5713 8.5713 8.6850 8.6850 8.8760 8.8760 9.4256 9.4256 9.5916 9.5916 9.6957 9.6957 9.8484 9.8484 11.1183 11.1183 11.1937 11.1937 k = 0.0000 0.0000 0.7678 ( 2814 PWs) bands (ev): -30.2640 -30.2640 -11.6262 -11.6262 -11.2955 -11.2955 -11.1749 -11.1749 1.2899 1.2899 3.5949 3.5949 5.3206 5.3206 6.0304 6.0304 7.0258 7.0258 7.4117 7.4117 8.1732 8.1732 8.2939 8.2939 8.5547 8.5547 8.6569 8.6569 8.8569 8.8569 9.4198 9.4198 9.5952 9.5952 9.6991 9.6991 9.8336 9.8336 11.1111 11.1111 11.1937 11.1937 k = 0.0000 0.0000 0.7861 ( 2816 PWs) bands (ev): -30.2638 -30.2638 -11.6273 -11.6273 -11.2969 -11.2969 -11.1749 -11.1749 1.3287 1.3287 3.5997 3.5997 5.3189 5.3189 5.9862 5.9862 7.0638 7.0638 7.4134 7.4134 8.1608 8.1608 8.3039 8.3039 8.5387 8.5387 8.6298 8.6298 8.8389 8.8389 9.4146 9.4146 9.6006 9.6006 9.7025 9.7025 9.8195 9.8195 11.1024 11.1024 11.1937 11.1937 k = 0.0000 0.0000 0.8044 ( 2820 PWs) bands (ev): -30.2636 -30.2636 -11.6283 -11.6283 -11.2983 -11.2983 -11.1748 -11.1748 1.3650 1.3650 3.6045 3.6045 5.3195 5.3195 5.9448 5.9448 7.0996 7.0996 7.4150 7.4150 8.1473 8.1473 8.3124 8.3124 8.5234 8.5234 8.6038 8.6038 8.8218 8.8218 9.4102 9.4102 9.6073 9.6073 9.7058 9.7058 9.8061 9.8061 11.0923 11.0923 11.1936 11.1936 k = 0.0000 0.0000 0.8227 ( 2812 PWs) bands (ev): -30.2634 -30.2634 -11.6292 -11.6292 -11.2996 -11.2996 -11.1748 -11.1748 1.3989 1.3989 3.6091 3.6091 5.3222 5.3222 5.9063 5.9063 7.1331 7.1331 7.4166 7.4166 8.1332 8.1332 8.3195 8.3195 8.5090 8.5090 8.5791 8.5791 8.8059 8.8059 9.4064 9.4064 9.6154 9.6154 9.7090 9.7090 9.7937 9.7937 11.0811 11.0811 11.1936 11.1936 k = 0.0000 0.0000 0.8410 ( 2804 PWs) bands (ev): -30.2633 -30.2633 -11.6300 -11.6300 -11.3007 -11.3007 -11.1747 -11.1747 1.4301 1.4301 3.6135 3.6135 5.3267 5.3267 5.8709 5.8709 7.1638 7.1638 7.4180 7.4180 8.1187 8.1187 8.3250 8.3250 8.4957 8.4957 8.5557 8.5557 8.7912 8.7912 9.4031 9.4031 9.6244 9.6244 9.7121 9.7121 9.7823 9.7823 11.0691 11.0691 11.1936 11.1936 k = 0.0000 0.0000 0.8593 ( 2814 PWs) bands (ev): -30.2631 -30.2631 -11.6309 -11.6309 -11.3019 -11.3019 -11.1746 -11.1746 1.4587 1.4587 3.6177 3.6177 5.3329 5.3329 5.8383 5.8383 7.1915 7.1915 7.4193 7.4193 8.1045 8.1045 8.3290 8.3290 8.4836 8.4836 8.5336 8.5336 8.7774 8.7774 9.4003 9.4003 9.6339 9.6339 9.7149 9.7149 9.7716 9.7716 11.0567 11.0567 11.1935 11.1935 k = 0.0000 0.0000 0.8775 ( 2810 PWs) bands (ev): -30.2630 -30.2630 -11.6316 -11.6316 -11.3029 -11.3029 -11.1746 -11.1746 1.4847 1.4847 3.6216 3.6216 5.3404 5.3404 5.8088 5.8088 7.2159 7.2159 7.4204 7.4204 8.0910 8.0910 8.3316 8.3316 8.4728 8.4728 8.5132 8.5132 8.7650 8.7650 9.3980 9.3980 9.6437 9.6437 9.7176 9.7176 9.7620 9.7620 11.0443 11.0443 11.1935 11.1935 k = 0.0000 0.0000 0.8958 ( 2816 PWs) bands (ev): -30.2628 -30.2628 -11.6323 -11.6323 -11.3038 -11.3038 -11.1745 -11.1745 1.5078 1.5078 3.6252 3.6252 5.3487 5.3487 5.7823 5.7823 7.2370 7.2370 7.4215 7.4215 8.0785 8.0785 8.3329 8.3329 8.4632 8.4632 8.4945 8.4945 8.7538 8.7538 9.3961 9.3961 9.6534 9.6534 9.7199 9.7199 9.7534 9.7534 11.0321 11.0321 11.1934 11.1934 k = 0.0000 0.0000 0.9141 ( 2820 PWs) bands (ev): -30.2627 -30.2627 -11.6329 -11.6329 -11.3046 -11.3046 -11.1745 -11.1745 1.5282 1.5282 3.6285 3.6285 5.3576 5.3576 5.7588 5.7588 7.2546 7.2546 7.4224 7.4224 8.0676 8.0676 8.3331 8.3331 8.4543 8.4543 8.4782 8.4782 8.7438 8.7438 9.3946 9.3946 9.6625 9.6625 9.7221 9.7221 9.7461 9.7461 11.0206 11.0206 11.1933 11.1933 k = 0.0000 0.0000 0.9324 ( 2822 PWs) bands (ev): -30.2626 -30.2626 -11.6334 -11.6334 -11.3053 -11.3053 -11.1745 -11.1745 1.5459 1.5459 3.6314 3.6314 5.3666 5.3666 5.7385 5.7385 7.2689 7.2689 7.4232 7.4232 8.0583 8.0583 8.3324 8.3324 8.4453 8.4453 8.4652 8.4652 8.7351 8.7351 9.3935 9.3935 9.6706 9.6706 9.7239 9.7239 9.7403 9.7403 11.0101 11.0101 11.1933 11.1933 k = 0.0000 0.0000 0.9507 ( 2826 PWs) bands (ev): -30.2625 -30.2625 -11.6338 -11.6338 -11.3059 -11.3059 -11.1744 -11.1744 1.5608 1.5608 3.6340 3.6340 5.3752 5.3752 5.7212 5.7212 7.2802 7.2802 7.4238 7.4238 8.0508 8.0508 8.3311 8.3311 8.4356 8.4356 8.4562 8.4562 8.7277 8.7277 9.3926 9.3926 9.6773 9.6773 9.7255 9.7255 9.7359 9.7359 11.0009 11.0009 11.1932 11.1932 k = 0.0000 0.0000 0.9690 ( 2836 PWs) bands (ev): -30.2625 -30.2625 -11.6342 -11.6342 -11.3064 -11.3064 -11.1745 -11.1745 1.5730 1.5730 3.6360 3.6360 5.3829 5.3829 5.7071 5.7071 7.2886 7.2886 7.4243 7.4243 8.0450 8.0450 8.3297 8.3297 8.4257 8.4257 8.4505 8.4505 8.7217 8.7217 9.3918 9.3918 9.6824 9.6824 9.7267 9.7267 9.7333 9.7333 10.9930 10.9930 11.1931 11.1931 k = 0.0000 0.0000 0.9872 ( 2844 PWs) bands (ev): -30.2624 -30.2624 -11.6345 -11.6345 -11.3068 -11.3068 -11.1745 -11.1745 1.5825 1.5825 3.6377 3.6377 5.3894 5.3894 5.6961 5.6961 7.2946 7.2946 7.4248 7.4248 8.0408 8.0408 8.3283 8.3283 8.4171 8.4171 8.4469 8.4469 8.7168 8.7168 9.3914 9.3914 9.6856 9.6856 9.7276 9.7276 9.7321 9.7321 10.9867 10.9867 11.1931 11.1931 k = 0.0000 0.0000 1.0055 ( 2844 PWs) bands (ev): -30.2624 -30.2624 -11.6347 -11.6347 -11.3071 -11.3071 -11.1745 -11.1745 1.5892 1.5892 3.6389 3.6389 5.3943 5.3943 5.6882 5.6882 7.2986 7.2986 7.4251 7.4251 8.0380 8.0380 8.3271 8.3271 8.4106 8.4106 8.4447 8.4447 8.7134 8.7134 9.3911 9.3911 9.6874 9.6874 9.7282 9.7282 9.7319 9.7319 10.9822 10.9822 11.1930 11.1930 k = 0.0000 0.0000 1.0238 ( 2836 PWs) bands (ev): -30.2624 -30.2624 -11.6348 -11.6348 -11.3072 -11.3072 -11.1744 -11.1744 1.5932 1.5932 3.6396 3.6396 5.3973 5.3973 5.6835 5.6835 7.3009 7.3009 7.4252 7.4252 8.0364 8.0364 8.3264 8.3264 8.4065 8.4065 8.4436 8.4436 8.7114 8.7114 9.3910 9.3910 9.6883 9.6883 9.7286 9.7286 9.7322 9.7322 10.9795 10.9795 11.1930 11.1930 k = 0.0000 0.0000 1.0421 ( 2836 PWs) bands (ev): -30.2624 -30.2624 -11.6348 -11.6348 -11.3073 -11.3073 -11.1744 -11.1744 1.5946 1.5946 3.6399 3.6399 5.3984 5.3984 5.6819 5.6819 7.3016 7.3016 7.4253 7.4253 8.0359 8.0359 8.3262 8.3262 8.4051 8.4051 8.4432 8.4432 8.7107 8.7107 9.3909 9.3909 9.6885 9.6885 9.7288 9.7288 9.7323 9.7323 10.9786 10.9786 11.1930 11.1930 k = 0.0000 0.0000 1.0421 ( 2836 PWs) bands (ev): -30.2624 -30.2624 -11.6348 -11.6348 -11.3073 -11.3073 -11.1744 -11.1744 1.5946 1.5946 3.6399 3.6399 5.3984 5.3984 5.6819 5.6819 7.3016 7.3016 7.4253 7.4253 8.0359 8.0359 8.3262 8.3262 8.4051 8.4051 8.4432 8.4432 8.7107 8.7107 9.3909 9.3909 9.6885 9.6885 9.7288 9.7288 9.7323 9.7323 10.9786 10.9786 11.1930 11.1930 k =-0.0083 0.0152 1.0421 ( 2836 PWs) bands (ev): -30.2624 -30.2624 -11.6348 -11.6348 -11.3072 -11.3072 -11.1744 -11.1744 1.5946 1.5946 3.6356 3.6356 5.3996 5.3996 5.6858 5.6858 7.2962 7.2962 7.4277 7.4277 8.0371 8.0371 8.3256 8.3256 8.4057 8.4057 8.4432 8.4432 8.7102 8.7102 9.3934 9.3934 9.6726 9.6726 9.7172 9.7172 9.7616 9.7616 10.9786 10.9786 11.1942 11.1942 k =-0.0166 0.0304 1.0421 ( 2834 PWs) bands (ev): -30.2624 -30.2624 -11.6347 -11.6347 -11.3071 -11.3071 -11.1744 -11.1744 1.5947 1.5947 3.6230 3.6230 5.4032 5.4032 5.6972 5.6972 7.2813 7.2813 7.4340 7.4340 8.0405 8.0405 8.3237 8.3237 8.4073 8.4073 8.4432 8.4432 8.7087 8.7087 9.4006 9.4006 9.6431 9.6431 9.7145 9.7145 9.7995 9.7995 10.9786 10.9786 11.1980 11.1980 k =-0.0249 0.0456 1.0421 ( 2834 PWs) bands (ev): -30.2624 -30.2624 -11.6345 -11.6345 -11.3068 -11.3068 -11.1745 -11.1745 1.5947 1.5947 3.6023 3.6023 5.4092 5.4092 5.7158 5.7158 7.2593 7.2593 7.4418 7.4418 8.0461 8.0461 8.3206 8.3206 8.4100 8.4100 8.4434 8.4434 8.7062 8.7062 9.4125 9.4125 9.6126 9.6126 9.7133 9.7133 9.8405 9.8405 10.9786 10.9786 11.2042 11.2042 k =-0.0332 0.0608 1.0421 ( 2830 PWs) bands (ev): -30.2625 -30.2625 -11.6342 -11.6342 -11.3065 -11.3065 -11.1745 -11.1745 1.5948 1.5948 3.5741 3.5741 5.4176 5.4176 5.7412 5.7412 7.2320 7.2320 7.4498 7.4498 8.0537 8.0537 8.3163 8.3163 8.4135 8.4135 8.4438 8.4438 8.7028 8.7028 9.4291 9.4291 9.5838 9.5838 9.7124 9.7124 9.8837 9.8837 10.9786 10.9786 11.2131 11.2131 k =-0.0415 0.0760 1.0421 ( 2826 PWs) bands (ev): -30.2625 -30.2625 -11.6339 -11.6339 -11.3060 -11.3060 -11.1746 -11.1746 1.5948 1.5948 3.5390 3.5390 5.4284 5.4284 5.7725 5.7725 7.2006 7.2006 7.4572 7.4572 8.0631 8.0631 8.3107 8.3107 8.4173 8.4173 8.4450 8.4450 8.6983 8.6983 9.4497 9.4497 9.5572 9.5572 9.7114 9.7114 9.9287 9.9287 10.9786 10.9786 11.2246 11.2246 k =-0.0498 0.0911 1.0421 ( 2826 PWs) bands (ev): -30.2626 -30.2626 -11.6335 -11.6335 -11.3055 -11.3055 -11.1746 -11.1746 1.5948 1.5948 3.4978 3.4978 5.4416 5.4416 5.8091 5.8091 7.1662 7.1662 7.4635 7.4635 8.0741 8.0741 8.3039 8.3039 8.4207 8.4207 8.4474 8.4474 8.6929 8.6929 9.4735 9.4735 9.5341 9.5341 9.7103 9.7103 9.9755 9.9755 10.9786 10.9786 11.2388 11.2388 k =-0.0582 0.1063 1.0421 ( 2818 PWs) bands (ev): -30.2627 -30.2627 -11.6331 -11.6331 -11.3048 -11.3048 -11.1747 -11.1747 1.5946 1.5946 3.4511 3.4511 5.4571 5.4571 5.8501 5.8501 7.1293 7.1293 7.4688 7.4688 8.0864 8.0864 8.2960 8.2960 8.4230 8.4230 8.4520 8.4520 8.6866 8.6866 9.4911 9.4911 9.5236 9.5236 9.7089 9.7089 10.0240 10.0240 10.9787 10.9787 11.2559 11.2559 k =-0.0665 0.1215 1.0421 ( 2822 PWs) bands (ev): -30.2628 -30.2628 -11.6326 -11.6326 -11.3041 -11.3041 -11.1748 -11.1748 1.5943 1.5943 3.3998 3.3998 5.4750 5.4750 5.8949 5.8949 7.0903 7.0903 7.4730 7.4730 8.0998 8.0998 8.2867 8.2867 8.4235 8.4235 8.4591 8.4591 8.6794 8.6794 9.4815 9.4815 9.5467 9.5467 9.7074 9.7074 10.0741 10.0741 10.9787 10.9787 11.2761 11.2761 k =-0.0748 0.1367 1.0421 ( 2820 PWs) bands (ev): -30.2629 -30.2629 -11.6320 -11.6320 -11.3033 -11.3033 -11.1750 -11.1750 1.5937 1.5937 3.3446 3.3446 5.4952 5.4952 5.9425 5.9425 7.0499 7.0499 7.4764 7.4764 8.1142 8.1142 8.2762 8.2762 8.4226 8.4226 8.4685 8.4685 8.6714 8.6714 9.4654 9.4654 9.5825 9.5825 9.7058 9.7058 10.1257 10.1257 10.9788 10.9788 11.2995 11.2995 k =-0.0748 0.1367 1.0421 ( 2820 PWs) bands (ev): -30.2629 -30.2629 -11.6320 -11.6320 -11.3033 -11.3033 -11.1750 -11.1750 1.5937 1.5937 3.3446 3.3446 5.4952 5.4952 5.9425 5.9425 7.0499 7.0499 7.4764 7.4764 8.1142 8.1142 8.2762 8.2762 8.4226 8.4226 8.4685 8.4685 8.6714 8.6714 9.4654 9.4654 9.5825 9.5825 9.7058 9.7058 10.1257 10.1257 10.9788 10.9788 11.2995 11.2995 k =-0.0810 0.1482 1.0290 ( 2826 PWs) bands (ev): -30.2630 -30.2630 -11.6315 -11.6315 -11.3026 -11.3026 -11.1751 -11.1751 1.5925 1.5925 3.3008 3.3008 5.5110 5.5110 5.9805 5.9805 7.0196 7.0196 7.4778 7.4778 8.1259 8.1259 8.2679 8.2679 8.4212 8.4212 8.4775 8.4775 8.6650 8.6650 9.4537 9.4537 9.6115 9.6115 9.7056 9.7056 10.1650 10.1650 10.9794 10.9794 11.3194 11.3194 k =-0.0873 0.1596 1.0160 ( 2828 PWs) bands (ev): -30.2631 -30.2631 -11.6309 -11.6309 -11.3018 -11.3018 -11.1752 -11.1752 1.5900 1.5900 3.2557 3.2557 5.5257 5.5257 6.0206 6.0206 6.9909 6.9909 7.4773 7.4773 8.1386 8.1386 8.2595 8.2595 8.4190 8.4190 8.4888 8.4888 8.6589 8.6589 9.4430 9.4430 9.6376 9.6376 9.7097 9.7097 10.2041 10.2041 10.9815 10.9815 11.3420 11.3420 k =-0.0935 0.1710 1.0030 ( 2823 PWs) bands (ev): -30.2632 -30.2632 -11.6303 -11.6303 -11.3009 -11.3009 -11.1752 -11.1752 1.5863 1.5863 3.2096 3.2096 5.5389 5.5389 6.0623 6.0623 6.9647 6.9647 7.4751 7.4751 8.1521 8.1521 8.2512 8.2512 8.4162 8.4162 8.5022 8.5022 8.6529 8.6529 9.4334 9.4334 9.6549 9.6549 9.7236 9.7236 10.2430 10.2430 10.9852 10.9852 11.3674 11.3674 k =-0.0998 0.1825 0.9899 ( 2823 PWs) bands (ev): -30.2634 -30.2634 -11.6297 -11.6297 -11.2999 -11.2999 -11.1753 -11.1753 1.5815 1.5815 3.1627 3.1627 5.5501 5.5501 6.1054 6.1054 6.9415 6.9415 7.4712 7.4712 8.1663 8.1663 8.2431 8.2431 8.4127 8.4127 8.5178 8.5178 8.6470 8.6470 9.4250 9.4250 9.6611 9.6611 9.7490 9.7490 10.2814 10.2814 10.9907 10.9907 11.3957 11.3957 k =-0.1060 0.1939 0.9769 ( 2823 PWs) bands (ev): -30.2635 -30.2635 -11.6290 -11.6290 -11.2989 -11.2989 -11.1754 -11.1754 1.5756 1.5756 3.1155 3.1155 5.5589 5.5589 6.1494 6.1494 6.9220 6.9220 7.4658 7.4658 8.1805 8.1805 8.2357 8.2357 8.4088 8.4088 8.5353 8.5353 8.6413 8.6413 9.4176 9.4176 9.6606 9.6606 9.7807 9.7807 10.3193 10.3193 10.9981 10.9981 11.4273 11.4273 k =-0.1123 0.2053 0.9639 ( 2821 PWs) bands (ev): -30.2637 -30.2637 -11.6282 -11.6282 -11.2977 -11.2977 -11.1755 -11.1755 1.5688 1.5688 3.0682 3.0682 5.5646 5.5646 6.1942 6.1942 6.9066 6.9066 7.4591 7.4591 8.1927 8.1927 8.2309 8.2309 8.4046 8.4046 8.5546 8.5546 8.6357 8.6357 9.4112 9.4112 9.6570 9.6570 9.8147 9.8147 10.3565 10.3565 11.0076 11.0076 11.4624 11.4624 k =-0.1185 0.2168 0.9508 ( 2823 PWs) bands (ev): -30.2638 -30.2638 -11.6275 -11.6275 -11.2965 -11.2965 -11.1756 -11.1756 1.5612 1.5612 3.0210 3.0210 5.5671 5.5671 6.2393 6.2393 6.8958 6.8958 7.4513 7.4513 8.1969 8.1969 8.2345 8.2345 8.4004 8.4004 8.5756 8.5756 8.6303 8.6303 9.4056 9.4056 9.6516 9.6516 9.8490 9.8490 10.3930 10.3930 11.0194 11.0194 11.5014 11.5014 k =-0.1248 0.2282 0.9378 ( 2819 PWs) bands (ev): -30.2640 -30.2640 -11.6267 -11.6267 -11.2952 -11.2952 -11.1756 -11.1756 1.5529 1.5529 2.9741 2.9741 5.5661 5.5661 6.2846 6.2846 6.8896 6.8896 7.4427 7.4427 8.1914 8.1914 8.2480 8.2480 8.3965 8.3965 8.5977 8.5977 8.6255 8.6255 9.4009 9.4009 9.6451 9.6451 9.8827 9.8827 10.4287 10.4287 11.0334 11.0334 11.5445 11.5445 k =-0.1310 0.2396 0.9248 ( 2818 PWs) bands (ev): -30.2642 -30.2642 -11.6259 -11.6259 -11.2939 -11.2939 -11.1757 -11.1757 1.5439 1.5439 2.9278 2.9278 5.5614 5.5614 6.3299 6.3299 6.8881 6.8881 7.4335 7.4335 8.1813 8.1813 8.2660 8.2660 8.3931 8.3931 8.6147 8.6147 8.6275 8.6275 9.3966 9.3966 9.6374 9.6374 9.9151 9.9151 10.4634 10.4634 11.0497 11.0497 11.5919 11.5919 k =-0.1373 0.2511 0.9117 ( 2820 PWs) bands (ev): -30.2644 -30.2644 -11.6251 -11.6251 -11.2925 -11.2925 -11.1757 -11.1757 1.5344 1.5344 2.8822 2.8822 5.5531 5.5531 6.3749 6.3749 6.8909 6.8909 7.4240 7.4240 8.1690 8.1690 8.2860 8.2860 8.3905 8.3905 8.6126 8.6126 8.6500 8.6500 9.3928 9.3928 9.6289 9.6289 9.9460 9.9460 10.4971 10.4971 11.0682 11.0682 11.6438 11.6438 k =-0.1436 0.2625 0.8987 ( 2825 PWs) bands (ev): -30.2646 -30.2646 -11.6243 -11.6243 -11.2911 -11.2911 -11.1757 -11.1757 1.5244 1.5244 2.8376 2.8376 5.5414 5.5414 6.4194 6.4194 6.8977 6.8977 7.4148 7.4148 8.1552 8.1552 8.3069 8.3069 8.3891 8.3891 8.6081 8.6081 8.6764 8.6764 9.3892 9.3892 9.6193 9.6193 9.9750 9.9750 10.5297 10.5297 11.0885 11.0885 11.7003 11.7003 k =-0.1498 0.2739 0.8857 ( 2823 PWs) bands (ev): -30.2648 -30.2648 -11.6235 -11.6235 -11.2897 -11.2897 -11.1756 -11.1756 1.5141 1.5141 2.7940 2.7940 5.5266 5.5266 6.4634 6.4634 6.9079 6.9079 7.4061 7.4061 8.1400 8.1400 8.3276 8.3276 8.3900 8.3900 8.6035 8.6035 8.7042 8.7042 9.3857 9.3857 9.6088 9.6088 10.0023 10.0023 10.5612 10.5612 11.1105 11.1105 11.7616 11.7616 k =-0.1561 0.2854 0.8726 ( 2825 PWs) bands (ev): -30.2650 -30.2650 -11.6228 -11.6228 -11.2882 -11.2882 -11.1756 -11.1756 1.5036 1.5036 2.7516 2.7516 5.5091 5.5091 6.5067 6.5067 6.9207 6.9207 7.3984 7.3984 8.1237 8.1237 8.3460 8.3460 8.3950 8.3950 8.5991 8.5991 8.7330 8.7330 9.3820 9.3820 9.5973 9.5973 10.0279 10.0279 10.5915 10.5915 11.1335 11.1335 11.8277 11.8277 k =-0.1623 0.2968 0.8596 ( 2827 PWs) bands (ev): -30.2652 -30.2652 -11.6221 -11.6221 -11.2868 -11.2868 -11.1755 -11.1755 1.4929 1.4929 2.7106 2.7106 5.4893 5.4893 6.5491 6.5491 6.9351 6.9351 7.3921 7.3921 8.1064 8.1064 8.3588 8.3588 8.4073 8.4073 8.5951 8.5951 8.7625 8.7625 9.3783 9.3783 9.5847 9.5847 10.0519 10.0519 10.6207 10.6207 11.1571 11.1571 11.8985 11.8985 k =-0.1686 0.3082 0.8466 ( 2823 PWs) bands (ev): -30.2654 -30.2654 -11.6213 -11.6213 -11.2853 -11.2853 -11.1753 -11.1753 1.4822 1.4822 2.6709 2.6709 5.4677 5.4677 6.5906 6.5906 6.9502 6.9502 7.3879 7.3879 8.0882 8.0882 8.3656 8.3656 8.4273 8.4273 8.5914 8.5914 8.7926 8.7926 9.3742 9.3742 9.5712 9.5712 10.0750 10.0750 10.6485 10.6485 11.1805 11.1805 11.9741 11.9741 k =-0.1748 0.3197 0.8335 ( 2819 PWs) bands (ev): -30.2656 -30.2656 -11.6206 -11.6206 -11.2838 -11.2838 -11.1751 -11.1751 1.4715 1.4715 2.6328 2.6328 5.4447 5.4447 6.6310 6.6310 6.9651 6.9651 7.3861 7.3861 8.0693 8.0693 8.3694 8.3694 8.4520 8.4520 8.5882 8.5882 8.8229 8.8229 9.3698 9.3698 9.5567 9.5567 10.0973 10.0973 10.6751 10.6751 11.2030 11.2030 12.0543 12.0543 k =-0.1811 0.3311 0.8205 ( 2815 PWs) bands (ev): -30.2658 -30.2658 -11.6199 -11.6199 -11.2824 -11.2824 -11.1749 -11.1749 1.4610 1.4610 2.5964 2.5964 5.4208 5.4208 6.6702 6.6702 6.9789 6.9789 7.3873 7.3873 8.0500 8.0500 8.3720 8.3720 8.4790 8.4790 8.5855 8.5855 8.8531 8.8531 9.3650 9.3650 9.5411 9.5411 10.1195 10.1195 10.7004 10.7004 11.2238 11.2238 12.1389 12.1389 k =-0.1873 0.3425 0.8075 ( 2811 PWs) bands (ev): -30.2660 -30.2660 -11.6193 -11.6193 -11.2810 -11.2810 -11.1746 -11.1746 1.4506 1.4506 2.5616 2.5616 5.3965 5.3965 6.7082 6.7082 6.9907 6.9907 7.3917 7.3917 8.0302 8.0302 8.3742 8.3742 8.5073 8.5073 8.5836 8.5836 8.8830 8.8830 9.3598 9.3598 9.5244 9.5244 10.1422 10.1422 10.7245 10.7245 11.2421 11.2421 12.2276 12.2276 k =-0.1936 0.3540 0.7945 ( 2810 PWs) bands (ev): -30.2662 -30.2662 -11.6187 -11.6187 -11.2796 -11.2796 -11.1744 -11.1744 1.4405 1.4405 2.5286 2.5286 5.3720 5.3720 6.7449 6.7449 7.0000 7.0000 7.3994 7.3994 8.0103 8.0103 8.3763 8.3763 8.5359 8.5359 8.5830 8.5830 8.9122 8.9122 9.3542 9.3542 9.5066 9.5066 10.1659 10.1659 10.7472 10.7472 11.2573 11.2573 12.3202 12.3202 k =-0.1998 0.3654 0.7814 ( 2811 PWs) bands (ev): -30.2663 -30.2663 -11.6181 -11.6181 -11.2783 -11.2783 -11.1741 -11.1741 1.4307 1.4307 2.4975 2.4975 5.3478 5.3478 6.7800 6.7800 7.0067 7.0067 7.4104 7.4104 7.9904 7.9904 8.3783 8.3783 8.5614 8.5614 8.5869 8.5869 8.9403 8.9403 9.3483 9.3483 9.4878 9.4878 10.1912 10.1912 10.7686 10.7686 11.2688 11.2688 12.4162 12.4162 k =-0.2061 0.3769 0.7684 ( 2813 PWs) bands (ev): -30.2665 -30.2665 -11.6176 -11.6176 -11.2771 -11.2771 -11.1738 -11.1738 1.4213 1.4213 2.4682 2.4682 5.3242 5.3242 6.8137 6.8137 7.0108 7.0108 7.4241 7.4241 7.9706 7.9706 8.3801 8.3801 8.5724 8.5724 8.6064 8.6064 8.9671 8.9671 9.3422 9.3422 9.4679 9.4679 10.2187 10.2187 10.7887 10.7887 11.2759 11.2759 12.5154 12.5154 k =-0.2123 0.3883 0.7554 ( 2815 PWs) bands (ev): -30.2667 -30.2667 -11.6172 -11.6172 -11.2760 -11.2760 -11.1734 -11.1734 1.4124 1.4124 2.4410 2.4410 5.3014 5.3014 6.8457 6.8457 7.0125 7.0125 7.4399 7.4399 7.9512 7.9512 8.3818 8.3818 8.5746 8.5746 8.6359 8.6359 8.9923 8.9923 9.3359 9.3359 9.4470 9.4470 10.2486 10.2486 10.8074 10.8074 11.2782 11.2782 12.6172 12.6172 k =-0.2186 0.3997 0.7423 ( 2813 PWs) bands (ev): -30.2668 -30.2668 -11.6167 -11.6167 -11.2749 -11.2749 -11.1731 -11.1731 1.4040 1.4040 2.4157 2.4157 5.2796 5.2796 6.8760 6.8760 7.0123 7.0123 7.4572 7.4572 7.9324 7.9324 8.3835 8.3835 8.5757 8.5757 8.6673 8.6673 9.0155 9.0155 9.3296 9.3296 9.4251 9.4251 10.2816 10.2816 10.8248 10.8248 11.2755 11.2755 12.7211 12.7211 k =-0.2248 0.4112 0.7293 ( 2807 PWs) bands (ev): -30.2670 -30.2670 -11.6163 -11.6163 -11.2739 -11.2739 -11.1727 -11.1727 1.3961 1.3961 2.3925 2.3925 5.2592 5.2592 6.9044 6.9044 7.0107 7.0107 7.4753 7.4753 7.9142 7.9142 8.3849 8.3849 8.5767 8.5767 8.6993 8.6993 9.0365 9.0365 9.3232 9.3232 9.4023 9.4023 10.3177 10.3177 10.8407 10.8407 11.2675 11.2675 12.8265 12.8265 k =-0.2311 0.4226 0.7163 ( 2803 PWs) bands (ev): -30.2671 -30.2671 -11.6159 -11.6159 -11.2730 -11.2730 -11.1723 -11.1723 1.3889 1.3889 2.3714 2.3714 5.2402 5.2402 6.9308 6.9308 7.0081 7.0081 7.4935 7.4935 7.8970 7.8970 8.3862 8.3862 8.5780 8.5780 8.7315 8.7315 9.0553 9.0553 9.3170 9.3170 9.3788 9.3788 10.3570 10.3570 10.8553 10.8553 11.2540 11.2540 12.9325 12.9325 k =-0.2374 0.4340 0.7032 ( 2805 PWs) bands (ev): -30.2672 -30.2672 -11.6156 -11.6156 -11.2722 -11.2722 -11.1720 -11.1720 1.3823 1.3823 2.3525 2.3525 5.2228 5.2228 6.9550 6.9550 7.0048 7.0048 7.5111 7.5111 7.8807 7.8807 8.3872 8.3872 8.5794 8.5794 8.7635 8.7635 9.0719 9.0719 9.3111 9.3111 9.3546 9.3546 10.3992 10.3992 10.8685 10.8685 11.2352 11.2352 13.0382 13.0382 k =-0.2436 0.4455 0.6902 ( 2810 PWs) bands (ev): -30.2674 -30.2674 -11.6154 -11.6154 -11.2715 -11.2715 -11.1717 -11.1717 1.3764 1.3764 2.3357 2.3357 5.2072 5.2072 6.9769 6.9769 7.0014 7.0014 7.5277 7.5277 7.8658 7.8658 8.3880 8.3880 8.5810 8.5810 8.7949 8.7949 9.0863 9.0863 9.3052 9.3052 9.3301 9.3301 10.4441 10.4441 10.8801 10.8801 11.2114 11.2114 13.1424 13.1424 k =-0.2499 0.4569 0.6772 ( 2806 PWs) bands (ev): -30.2675 -30.2675 -11.6151 -11.6151 -11.2708 -11.2708 -11.1714 -11.1714 1.3712 1.3712 2.3211 2.3211 5.1934 5.1934 6.9946 6.9946 6.9996 6.9996 7.5429 7.5429 7.8523 7.8523 8.3887 8.3887 8.5828 8.5828 8.8254 8.8254 9.0987 9.0987 9.2978 9.2978 9.3075 9.3075 10.4911 10.4911 10.8903 10.8903 11.1831 11.1831 13.2105 13.2105 k =-0.2561 0.4683 0.6641 ( 2803 PWs) bands (ev): -30.2675 -30.2675 -11.6149 -11.6149 -11.2703 -11.2703 -11.1711 -11.1711 1.3668 1.3668 2.3087 2.3087 5.1816 5.1816 6.9939 6.9939 7.0140 7.0140 7.5562 7.5562 7.8404 7.8404 8.3892 8.3892 8.5844 8.5844 8.8545 8.8545 9.1094 9.1094 9.2778 9.2778 9.2982 9.2982 10.5392 10.5392 10.8989 10.8989 11.1510 11.1510 13.1768 13.1768 k =-0.2624 0.4798 0.6511 ( 2803 PWs) bands (ev): -30.2676 -30.2676 -11.6147 -11.6147 -11.2698 -11.2698 -11.1709 -11.1709 1.3632 1.3632 2.2985 2.2985 5.1719 5.1719 6.9911 6.9911 7.0280 7.0280 7.5675 7.5675 7.8304 7.8304 8.3896 8.3896 8.5859 8.5859 8.8813 8.8813 9.1189 9.1189 9.2538 9.2538 9.2941 9.2941 10.5871 10.5871 10.9061 10.9061 11.1164 11.1164 13.1478 13.1478 k =-0.2686 0.4912 0.6381 ( 2805 PWs) bands (ev): -30.2677 -30.2677 -11.6146 -11.6146 -11.2695 -11.2695 -11.1707 -11.1707 1.3603 1.3603 2.2906 2.2906 5.1642 5.1642 6.9887 6.9887 7.0392 7.0392 7.5765 7.5765 7.8224 7.8224 8.3899 8.3899 8.5872 8.5872 8.9048 8.9048 9.1277 9.1277 9.2305 9.2305 9.2910 9.2910 10.6327 10.6327 10.9116 10.9116 11.0812 11.0812 13.1248 13.1248 k =-0.2749 0.5026 0.6250 ( 2811 PWs) bands (ev): -30.2677 -30.2677 -11.6146 -11.6146 -11.2693 -11.2693 -11.1706 -11.1706 1.3582 1.3582 2.2849 2.2849 5.1587 5.1587 6.9868 6.9868 7.0473 7.0473 7.5830 7.5830 7.8165 7.8165 8.3901 8.3901 8.5880 8.5880 8.9236 8.9236 9.1362 9.1362 9.2095 9.2095 9.2889 9.2889 10.6726 10.6726 10.9157 10.9157 11.0487 11.0487 13.1082 13.1082 k =-0.2811 0.5141 0.6120 ( 2812 PWs) bands (ev): -30.2677 -30.2677 -11.6145 -11.6145 -11.2692 -11.2692 -11.1705 -11.1705 1.3570 1.3570 2.2815 2.2815 5.1554 5.1554 6.9858 6.9858 7.0522 7.0522 7.5870 7.5870 7.8130 7.8130 8.3901 8.3901 8.5886 8.5886 8.9360 8.9360 9.1444 9.1444 9.1926 9.1926 9.2876 9.2876 10.7014 10.7014 10.9182 10.9182 11.0244 11.0244 13.0981 13.0981 k =-0.2874 0.5255 0.5990 ( 2814 PWs) bands (ev): -30.2677 -30.2677 -11.6145 -11.6145 -11.2691 -11.2691 -11.1705 -11.1705 1.3566 1.3566 2.2803 2.2803 5.1543 5.1543 6.9854 6.9854 7.0538 7.0538 7.5883 7.5883 7.8118 7.8118 8.3901 8.3901 8.5888 8.5888 8.9404 8.9404 9.1489 9.1489 9.1849 9.1849 9.2872 9.2872 10.7122 10.7122 10.9191 10.9191 11.0150 11.0150 13.0948 13.0948 k =-0.2874 0.5255 0.5990 ( 2814 PWs) bands (ev): -30.2677 -30.2677 -11.6145 -11.6145 -11.2691 -11.2691 -11.1705 -11.1705 1.3566 1.3566 2.2803 2.2803 5.1543 5.1543 6.9854 6.9854 7.0538 7.0538 7.5883 7.5883 7.8118 7.8118 8.3901 8.3901 8.5888 8.5888 8.9404 8.9404 9.1489 9.1489 9.1849 9.1849 9.2872 9.2872 10.7122 10.7122 10.9191 10.9191 11.0150 11.0150 13.0948 13.0948 k =-0.2811 0.5141 0.5859 ( 2812 PWs) bands (ev): -30.2677 -30.2677 -11.6153 -11.6153 -11.2698 -11.2698 -11.1702 -11.1702 1.3428 1.3428 2.3408 2.3408 5.1325 5.1325 6.9682 6.9682 7.0496 7.0496 7.5663 7.5663 7.8325 7.8325 8.3929 8.3929 8.6266 8.6266 8.9441 8.9441 9.1148 9.1148 9.1636 9.1636 9.2662 9.2662 10.6713 10.6713 10.8512 10.8512 11.0176 11.0176 13.1706 13.1706 k =-0.2749 0.5027 0.5729 ( 2808 PWs) bands (ev): -30.2676 -30.2676 -11.6159 -11.6159 -11.2703 -11.2703 -11.1699 -11.1699 1.3247 1.3247 2.4014 2.4014 5.1170 5.1170 6.9475 6.9475 7.0470 7.0470 7.5451 7.5451 7.8537 7.8537 8.3928 8.3928 8.6649 8.6649 8.9487 8.9487 9.0771 9.0771 9.1494 9.1494 9.2484 9.2484 10.6327 10.6327 10.7853 10.7853 11.0215 11.0215 13.2481 13.2481 k =-0.2686 0.4912 0.5599 ( 2808 PWs) bands (ev): -30.2675 -30.2675 -11.6164 -11.6164 -11.2708 -11.2708 -11.1696 -11.1696 1.3022 1.3022 2.4618 2.4618 5.1079 5.1079 6.9232 6.9232 7.0463 7.0463 7.5248 7.5248 7.8753 7.8753 8.3898 8.3898 8.7034 8.7034 8.9524 8.9524 9.0404 9.0404 9.1398 9.1398 9.2338 9.2338 10.5962 10.5962 10.7216 10.7216 11.0269 11.0269 13.3237 13.3238 k =-0.2624 0.4798 0.5469 ( 2808 PWs) bands (ev): -30.2675 -30.2675 -11.6167 -11.6167 -11.2711 -11.2711 -11.1694 -11.1694 1.2756 1.2756 2.5220 2.5220 5.1051 5.1051 6.8954 6.8954 7.0476 7.0476 7.5053 7.5053 7.8973 7.8973 8.3839 8.3839 8.7422 8.7422 8.9492 8.9492 9.0115 9.0115 9.1344 9.1344 9.2224 9.2224 10.5618 10.5618 10.6601 10.6601 11.0337 11.0337 13.2579 13.2579 k =-0.2561 0.4684 0.5338 ( 2804 PWs) bands (ev): -30.2675 -30.2675 -11.6169 -11.6169 -11.2713 -11.2713 -11.1692 -11.1692 1.2449 1.2449 2.5817 2.5817 5.1083 5.1083 6.8644 6.8644 7.0511 7.0511 7.4866 7.4866 7.9197 7.9197 8.3748 8.3748 8.7810 8.7810 8.9279 8.9279 9.0017 9.0017 9.1334 9.1334 9.2145 9.2145 10.5289 10.5289 10.6016 10.6016 11.0420 11.0420 13.1669 13.1669 k =-0.2499 0.4570 0.5208 ( 2804 PWs) bands (ev): -30.2675 -30.2675 -11.6169 -11.6169 -11.2713 -11.2713 -11.1691 -11.1691 1.2104 1.2104 2.6407 2.6407 5.1172 5.1172 6.8304 6.8304 7.0569 7.0569 7.4689 7.4689 7.9425 7.9425 8.3627 8.3627 8.8194 8.8194 8.8938 8.8938 9.0057 9.0057 9.1370 9.1370 9.2101 9.2101 10.4962 10.4962 10.5470 10.5470 11.0519 11.0519 13.0767 13.0767 k =-0.2437 0.4455 0.5078 ( 2796 PWs) bands (ev): -30.2675 -30.2675 -11.6168 -11.6168 -11.2712 -11.2712 -11.1690 -11.1690 1.1723 1.1723 2.6988 2.6988 5.1315 5.1315 6.7940 6.7940 7.0651 7.0651 7.4521 7.4521 7.9658 7.9658 8.3478 8.3478 8.8467 8.8467 8.8667 8.8667 9.0147 9.0147 9.1454 9.1454 9.2089 9.2089 10.4602 10.4602 10.4999 10.4999 11.0634 11.0634 12.9875 12.9875 k =-0.2374 0.4341 0.4948 ( 2796 PWs) bands (ev): -30.2675 -30.2675 -11.6166 -11.6166 -11.2710 -11.2710 -11.1689 -11.1689 1.1309 1.1309 2.7559 2.7559 5.1506 5.1506 6.7555 6.7555 7.0759 7.0759 7.4361 7.4361 7.9893 7.9893 8.3304 8.3304 8.8128 8.8128 8.8990 8.8990 9.0256 9.0256 9.1584 9.1584 9.2109 9.2109 10.4166 10.4166 10.4643 10.4643 11.0766 11.0766 12.8995 12.8995 k =-0.2312 0.4227 0.4818 ( 2796 PWs) bands (ev): -30.2675 -30.2675 -11.6162 -11.6162 -11.2707 -11.2707 -11.1689 -11.1689 1.0866 1.0866 2.8117 2.8117 5.1739 5.1739 6.7157 6.7157 7.0896 7.0896 7.4210 7.4210 8.0132 8.0132 8.3107 8.3107 8.7731 8.7731 8.9358 8.9358 9.0383 9.0383 9.1756 9.1756 9.2157 9.2157 10.3689 10.3689 10.4370 10.4370 11.0916 11.0916 12.8127 12.8127 k =-0.2249 0.4113 0.4687 ( 2798 PWs) bands (ev): -30.2676 -30.2676 -11.6157 -11.6157 -11.2703 -11.2703 -11.1689 -11.1689 1.0396 1.0396 2.8661 2.8661 5.2008 5.2008 6.6751 6.6751 7.1061 7.1061 7.4068 7.4068 8.0373 8.0373 8.2890 8.2890 8.7332 8.7332 8.9707 8.9707 9.0538 9.0538 9.1960 9.1960 9.2234 9.2234 10.3210 10.3210 10.4138 10.4138 11.1083 11.1083 12.7272 12.7272 k =-0.2187 0.3998 0.4557 ( 2794 PWs) bands (ev): -30.2677 -30.2677 -11.6150 -11.6150 -11.2697 -11.2697 -11.1689 -11.1689 0.9904 0.9904 2.9189 2.9189 5.2305 5.2305 6.6347 6.6347 7.1257 7.1257 7.3935 7.3935 8.0617 8.0617 8.2658 8.2658 8.6936 8.6936 9.0017 9.0017 9.0740 9.0740 9.2185 9.2185 9.2346 9.2346 10.2745 10.2745 10.3933 10.3933 11.1269 11.1269 12.6430 12.6430 k =-0.2124 0.3884 0.4427 ( 2798 PWs) bands (ev): -30.2678 -30.2678 -11.6142 -11.6142 -11.2690 -11.2690 -11.1690 -11.1690 0.9393 0.9393 2.9699 2.9699 5.2620 5.2620 6.5952 6.5952 7.1484 7.1484 7.3810 7.3810 8.0861 8.0861 8.2415 8.2415 8.6543 8.6543 9.0274 9.0274 9.1004 9.1004 9.2382 9.2382 9.2527 9.2527 10.2298 10.2298 10.3749 10.3749 11.1473 11.1473 12.5601 12.5601 k =-0.2062 0.3770 0.4297 ( 2802 PWs) bands (ev): -30.2679 -30.2679 -11.6133 -11.6133 -11.2682 -11.2682 -11.1691 -11.1691 0.8866 0.8866 3.0189 3.0189 5.2944 5.2944 6.5576 6.5576 7.1744 7.1744 7.3695 7.3695 8.1105 8.1105 8.2165 8.2165 8.6154 8.6154 9.0483 9.0483 9.1324 9.1324 9.2534 9.2534 9.2786 9.2786 10.1873 10.1873 10.3586 10.3586 11.1697 11.1697 12.4786 12.4786 k =-0.1999 0.3656 0.4167 ( 2798 PWs) bands (ev): -30.2680 -30.2680 -11.6122 -11.6122 -11.2672 -11.2672 -11.1693 -11.1693 0.8327 0.8327 3.0658 3.0658 5.3265 5.3265 6.5230 6.5230 7.2038 7.2038 7.3588 7.3588 8.1339 8.1339 8.1920 8.1920 8.5772 8.5772 9.0667 9.0667 9.1680 9.1680 9.2684 9.2684 9.3077 9.3077 10.1472 10.1472 10.3441 10.3441 11.1940 11.1940 12.3984 12.3984 k =-0.1937 0.3541 0.4036 ( 2794 PWs) bands (ev): -30.2681 -30.2681 -11.6110 -11.6110 -11.2661 -11.2661 -11.1694 -11.1694 0.7778 0.7778 3.1105 3.1105 5.3570 5.3570 6.4927 6.4927 7.2364 7.2364 7.3490 7.3490 8.1480 8.1480 8.1765 8.1765 8.5395 8.5395 9.0841 9.0841 9.2053 9.2053 9.2839 9.2839 9.3382 9.3382 10.1094 10.1094 10.3316 10.3316 11.2203 11.2203 12.3197 12.3197 k =-0.1874 0.3427 0.3906 ( 2796 PWs) bands (ev): -30.2683 -30.2683 -11.6098 -11.6098 -11.2649 -11.2649 -11.1696 -11.1696 0.7224 0.7224 3.1528 3.1528 5.3846 5.3846 6.4678 6.4678 7.2724 7.2724 7.3400 7.3400 8.1313 8.1313 8.1918 8.1918 8.5025 8.5025 9.1015 9.1015 9.2433 9.2433 9.3002 9.3002 9.3695 9.3695 10.0741 10.0741 10.3210 10.3210 11.2485 11.2485 12.2423 12.2423 k =-0.1812 0.3313 0.3776 ( 2788 PWs) bands (ev): -30.2684 -30.2684 -11.6084 -11.6084 -11.2636 -11.2636 -11.1698 -11.1698 0.6667 0.6667 3.1927 3.1927 5.4078 5.4078 6.4496 6.4496 7.3112 7.3112 7.3325 7.3325 8.1065 8.1065 8.2154 8.2154 8.4663 8.4663 9.1191 9.1191 9.2812 9.2812 9.3173 9.3173 9.4013 9.4013 10.0417 10.0417 10.3125 10.3125 11.2788 11.2788 12.1664 12.1664 k =-0.1749 0.3199 0.3646 ( 2792 PWs) bands (ev): -30.2686 -30.2686 -11.6070 -11.6070 -11.2622 -11.2622 -11.1701 -11.1701 0.6109 0.6109 3.2301 3.2301 5.4254 5.4254 6.4393 6.4393 7.3235 7.3235 7.3554 7.3554 8.0807 8.0807 8.2400 8.2400 8.4308 8.4308 9.1371 9.1371 9.3164 9.3164 9.3370 9.3370 9.4332 9.4332 10.0121 10.0121 10.3062 10.3062 11.3110 11.3110 12.0919 12.0919 k =-0.1687 0.3084 0.3516 ( 2796 PWs) bands (ev): -30.2688 -30.2688 -11.6055 -11.6055 -11.2607 -11.2607 -11.1703 -11.1703 0.5553 0.5553 3.2649 3.2649 5.4364 5.4364 6.4377 6.4377 7.3172 7.3172 7.4007 7.4007 8.0553 8.0553 8.2645 8.2645 8.3965 8.3965 9.1555 9.1555 9.3415 9.3415 9.3664 9.3664 9.4648 9.4648 9.9856 9.9856 10.3020 10.3020 11.3452 11.3452 12.0189 12.0189 k =-0.1624 0.2970 0.3385 ( 2796 PWs) bands (ev): -30.2690 -30.2690 -11.6040 -11.6040 -11.2592 -11.2592 -11.1706 -11.1706 0.5002 0.5002 3.2972 3.2972 5.4401 5.4401 6.4453 6.4453 7.3114 7.3114 7.4492 7.4492 8.0305 8.0305 8.2878 8.2878 8.3642 8.3642 9.1742 9.1742 9.3587 9.3587 9.4030 9.4030 9.4963 9.4963 9.9625 9.9625 10.3003 10.3003 11.3814 11.3814 11.9473 11.9473 k =-0.1562 0.2856 0.3255 ( 2788 PWs) bands (ev): -30.2691 -30.2691 -11.6024 -11.6024 -11.2574 -11.2574 -11.1708 -11.1708 0.4457 0.4457 3.3270 3.3270 5.4366 5.4366 6.4620 6.4620 7.3064 7.3064 7.5001 7.5001 8.0067 8.0067 8.3036 8.3036 8.3403 8.3403 9.1930 9.1930 9.3733 9.3733 9.4409 9.4409 9.5275 9.5275 9.9430 9.9430 10.3011 10.3011 11.4196 11.4196 11.8772 11.8772 k =-0.1499 0.2742 0.3125 ( 2786 PWs) bands (ev): -30.2693 -30.2693 -11.6008 -11.6008 -11.2557 -11.2557 -11.1711 -11.1711 0.3922 0.3922 3.3543 3.3543 5.4262 5.4262 6.4871 6.4871 7.3020 7.3020 7.5530 7.5530 7.9844 7.9844 8.2878 8.2878 8.3484 8.3484 9.2118 9.2118 9.3862 9.3862 9.4788 9.4788 9.5582 9.5582 9.9272 9.9272 10.3046 10.3046 11.4596 11.4596 11.8087 11.8087 k =-0.1437 0.2628 0.2995 ( 2794 PWs) bands (ev): -30.2696 -30.2696 -11.5992 -11.5992 -11.2539 -11.2539 -11.1714 -11.1714 0.3396 0.3396 3.3791 3.3791 5.4098 5.4098 6.5194 6.5194 7.2982 7.2982 7.6070 7.6070 7.9643 7.9643 8.2587 8.2587 8.3703 8.3703 9.2301 9.2301 9.3973 9.3973 9.5165 9.5165 9.5883 9.5883 9.9153 9.9153 10.3109 10.3109 11.5015 11.5015 11.7416 11.7416 k =-0.1374 0.2513 0.2865 ( 2798 PWs) bands (ev): -30.2698 -30.2698 -11.5976 -11.5976 -11.2520 -11.2520 -11.1717 -11.1717 0.2883 0.2883 3.4015 3.4015 5.3885 5.3885 6.5578 6.5578 7.2952 7.2952 7.6604 7.6604 7.9477 7.9477 8.2287 8.2287 8.3939 8.3939 9.2480 9.2480 9.4065 9.4065 9.5537 9.5537 9.6180 9.6180 9.9075 9.9075 10.3201 10.3201 11.5450 11.5450 11.6763 11.6763 k =-0.1312 0.2399 0.2734 ( 2794 PWs) bands (ev): -30.2700 -30.2700 -11.5960 -11.5960 -11.2501 -11.2501 -11.1720 -11.1720 0.2383 0.2383 3.4218 3.4218 5.3634 5.3634 6.6010 6.6010 7.2927 7.2927 7.7103 7.7103 7.9375 7.9375 8.1992 8.1992 8.4176 8.4176 9.2650 9.2650 9.4138 9.4138 9.5905 9.5905 9.6474 9.6474 9.9039 9.9039 10.3325 10.3325 11.5867 11.5867 11.6161 11.6161 k =-0.1249 0.2285 0.2604 ( 2792 PWs) bands (ev): -30.2702 -30.2702 -11.5944 -11.5944 -11.2481 -11.2481 -11.1723 -11.1723 0.1899 0.1899 3.4398 3.4398 5.3356 5.3356 6.6476 6.6476 7.2909 7.2909 7.7507 7.7507 7.9391 7.9391 8.1704 8.1704 8.4411 8.4411 9.2808 9.2808 9.4191 9.4191 9.6265 9.6265 9.6766 9.6766 9.9043 9.9043 10.3479 10.3479 11.5470 11.5470 11.6406 11.6406 k =-0.1187 0.2171 0.2474 ( 2802 PWs) bands (ev): -30.2704 -30.2704 -11.5929 -11.5929 -11.2462 -11.2462 -11.1726 -11.1726 0.1431 0.1431 3.4558 3.4558 5.3058 5.3058 6.6967 6.6967 7.2897 7.2897 7.7740 7.7740 7.9596 7.9596 8.1425 8.1425 8.4641 8.4641 9.2953 9.2953 9.4226 9.4226 9.6617 9.6617 9.7056 9.7056 9.9084 9.9084 10.3665 10.3665 11.4864 11.4864 11.6890 11.6890 k =-0.1125 0.2056 0.2344 ( 2798 PWs) bands (ev): -30.2706 -30.2706 -11.5913 -11.5913 -11.2442 -11.2442 -11.1728 -11.1728 0.0980 0.0980 3.4700 3.4700 5.2749 5.2749 6.7471 6.7471 7.2889 7.2889 7.7794 7.7794 7.9993 7.9993 8.1160 8.1160 8.4867 8.4867 9.3083 9.3083 9.4247 9.4247 9.6958 9.6958 9.7349 9.7349 9.9162 9.9162 10.3883 10.3883 11.4269 11.4269 11.7395 11.7395 k =-0.1062 0.1942 0.2214 ( 2792 PWs) bands (ev): -30.2708 -30.2708 -11.5898 -11.5898 -11.2422 -11.2422 -11.1730 -11.1730 0.0549 0.0549 3.4824 3.4824 5.2436 5.2436 6.7980 6.7980 7.2888 7.2888 7.7739 7.7739 8.0487 8.0487 8.0931 8.0931 8.5086 8.5086 9.3196 9.3196 9.4256 9.4256 9.7283 9.7283 9.7647 9.7647 9.9271 9.9271 10.4133 10.4133 11.3688 11.3688 11.7917 11.7917 k =-0.1000 0.1828 0.2083 ( 2788 PWs) bands (ev): -30.2710 -30.2710 -11.5884 -11.5884 -11.2403 -11.2403 -11.1732 -11.1732 0.0137 0.0137 3.4931 3.4931 5.2124 5.2124 6.8487 6.8487 7.2891 7.2891 7.7633 7.7633 8.0596 8.0596 8.1154 8.1154 8.5299 8.5299 9.3290 9.3290 9.4256 9.4256 9.7591 9.7591 9.7952 9.7952 9.9408 9.9408 10.4412 10.4412 11.3121 11.3121 11.8451 11.8451 k =-0.0937 0.1714 0.1953 ( 2796 PWs) bands (ev): -30.2712 -30.2712 -11.5870 -11.5870 -11.2384 -11.2384 -11.1734 -11.1734 -0.0254 -0.0254 3.5024 3.5024 5.1816 5.1816 6.8986 6.8986 7.2898 7.2898 7.7507 7.7507 8.0377 8.0377 8.1735 8.1735 8.5503 8.5503 9.3368 9.3368 9.4250 9.4250 9.7879 9.7879 9.8264 9.8264 9.9567 9.9567 10.4719 10.4719 11.2570 11.2570 11.8997 11.8997 k =-0.0875 0.1599 0.1823 ( 2804 PWs) bands (ev): -30.2714 -30.2714 -11.5858 -11.5858 -11.2366 -11.2366 -11.1736 -11.1736 -0.0623 -0.0623 3.5103 3.5103 5.1517 5.1517 6.9469 6.9469 7.2909 7.2909 7.7374 7.7374 8.0154 8.0154 8.2336 8.2336 8.5698 8.5698 9.3428 9.3428 9.4241 9.4241 9.8148 9.8148 9.8582 9.8582 9.9744 9.9744 10.5052 10.5052 11.2034 11.2034 11.9552 11.9552 k =-0.0812 0.1485 0.1693 ( 2804 PWs) bands (ev): -30.2716 -30.2716 -11.5845 -11.5845 -11.2348 -11.2348 -11.1737 -11.1737 -0.0970 -0.0970 3.5170 3.5170 5.1230 5.1230 6.9935 6.9935 7.2923 7.2923 7.7243 7.7243 7.9939 7.9939 8.2930 8.2930 8.5885 8.5885 9.3476 9.3476 9.4230 9.4230 9.8401 9.8401 9.8902 9.8902 9.9936 9.9936 10.5406 10.5406 11.1516 11.1516 12.0114 12.0114 k =-0.0750 0.1371 0.1562 ( 2804 PWs) bands (ev): -30.2718 -30.2718 -11.5834 -11.5834 -11.2331 -11.2331 -11.1738 -11.1738 -0.1294 -0.1294 3.5227 3.5227 5.0957 5.0957 7.0378 7.0378 7.2940 7.2940 7.7116 7.7116 7.9736 7.9736 8.3505 8.3505 8.6061 8.6061 9.3512 9.3512 9.4219 9.4219 9.8637 9.8637 9.9222 9.9222 10.0138 10.0138 10.5778 10.5778 11.1015 11.1015 12.0679 12.0679 k =-0.0687 0.1257 0.1432 ( 2800 PWs) bands (ev): -30.2719 -30.2719 -11.5823 -11.5823 -11.2315 -11.2315 -11.1739 -11.1739 -0.1595 -0.1595 3.5274 3.5274 5.0700 5.0700 7.0796 7.0796 7.2960 7.2960 7.6996 7.6996 7.9545 7.9545 8.4054 8.4054 8.6226 8.6226 9.3540 9.3540 9.4206 9.4206 9.8856 9.8856 9.9540 9.9540 10.0348 10.0348 10.6161 10.6161 11.0532 11.0532 12.1245 12.1245 k =-0.0625 0.1142 0.1302 ( 2796 PWs) bands (ev): -30.2721 -30.2721 -11.5813 -11.5813 -11.2300 -11.2300 -11.1739 -11.1739 -0.1871 -0.1871 3.5314 3.5314 5.0460 5.0460 7.1185 7.1185 7.2981 7.2981 7.6885 7.6885 7.9367 7.9367 8.4570 8.4570 8.6380 8.6380 9.3564 9.3564 9.4192 9.4192 9.9059 9.9059 9.9852 9.9852 10.0562 10.0562 10.6549 10.6549 11.0070 11.0070 12.1807 12.1807 k =-0.0562 0.1028 0.1172 ( 2802 PWs) bands (ev): -30.2722 -30.2722 -11.5804 -11.5804 -11.2286 -11.2286 -11.1740 -11.1740 -0.2122 -0.2122 3.5346 3.5346 5.0240 5.0240 7.1541 7.1541 7.3003 7.3003 7.6783 7.6783 7.9203 7.9203 8.5048 8.5048 8.6520 8.6520 9.3586 9.3586 9.4176 9.4176 9.9243 9.9243 10.0156 10.0156 10.0775 10.0775 10.6935 10.6935 10.9627 10.9627 12.2358 12.2358 k =-0.0500 0.0914 0.1042 ( 2802 PWs) bands (ev): -30.2724 -30.2724 -11.5796 -11.5796 -11.2274 -11.2274 -11.1740 -11.1740 -0.2348 -0.2348 3.5371 3.5371 5.0041 5.0041 7.1865 7.1865 7.3026 7.3026 7.6690 7.6690 7.9053 7.9053 8.5482 8.5482 8.6649 8.6649 9.3608 9.3608 9.4158 9.4158 9.9409 9.9409 10.0451 10.0451 10.0985 10.0985 10.7311 10.7311 10.9209 10.9209 12.2894 12.2894 k =-0.0437 0.0800 0.0911 ( 2802 PWs) bands (ev): -30.2725 -30.2725 -11.5789 -11.5789 -11.2263 -11.2263 -11.1740 -11.1740 -0.2549 -0.2549 3.5392 3.5392 4.9862 4.9862 7.2153 7.2153 7.3049 7.3049 7.6608 7.6608 7.8920 7.8920 8.5870 8.5870 8.6764 8.6764 9.3632 9.3632 9.4137 9.4137 9.9556 9.9556 10.0733 10.0733 10.1188 10.1188 10.7668 10.7668 10.8817 10.8817 12.3405 12.3406 k =-0.0375 0.0685 0.0781 ( 2802 PWs) bands (ev): -30.2726 -30.2726 -11.5783 -11.5783 -11.2253 -11.2253 -11.1740 -11.1740 -0.2723 -0.2723 3.5408 3.5408 4.9707 4.9707 7.2405 7.2405 7.3071 7.3071 7.6536 7.6536 7.8801 7.8801 8.6208 8.6208 8.6865 8.6865 9.3659 9.3659 9.4115 9.4115 9.9683 9.9683 10.0996 10.0996 10.1378 10.1378 10.7996 10.7996 10.8459 10.8459 12.3885 12.3885 k =-0.0312 0.0571 0.0651 ( 2800 PWs) bands (ev): -30.2727 -30.2727 -11.5777 -11.5777 -11.2245 -11.2245 -11.1739 -11.1739 -0.2871 -0.2871 3.5421 3.5421 4.9574 4.9574 7.2617 7.2617 7.3094 7.3094 7.6475 7.6475 7.8700 7.8700 8.6496 8.6496 8.6952 8.6952 9.3688 9.3688 9.4091 9.4091 9.9791 9.9791 10.1236 10.1236 10.1554 10.1554 10.8113 10.8113 10.8312 10.8312 12.4321 12.4321 k =-0.0250 0.0457 0.0521 ( 2800 PWs) bands (ev): -30.2728 -30.2728 -11.5773 -11.5773 -11.2238 -11.2238 -11.1739 -11.1739 -0.2992 -0.2992 3.5430 3.5430 4.9464 4.9464 7.2788 7.2788 7.3117 7.3117 7.6424 7.6424 7.8617 7.8617 8.6729 8.6729 8.7026 8.7026 9.3718 9.3718 9.4065 9.4065 9.9879 9.9879 10.1445 10.1445 10.1711 10.1711 10.7838 10.7838 10.8557 10.8557 12.4702 12.4702 k =-0.0187 0.0343 0.0391 ( 2784 PWs) bands (ev): -30.2728 -30.2728 -11.5769 -11.5769 -11.2232 -11.2232 -11.1739 -11.1739 -0.3087 -0.3087 3.5438 3.5438 4.9379 4.9379 7.2915 7.2915 7.3143 7.3143 7.6387 7.6387 7.8552 7.8552 8.6907 8.6907 8.7087 8.7087 9.3749 9.3749 9.4039 9.4039 9.9948 9.9948 10.1614 10.1614 10.1847 10.1847 10.7605 10.7605 10.8762 10.8762 12.5016 12.5016 k =-0.0125 0.0228 0.0260 ( 2785 PWs) bands (ev): -30.2728 -30.2728 -11.5766 -11.5766 -11.2228 -11.2228 -11.1738 -11.1738 -0.3155 -0.3155 3.5442 3.5442 4.9317 4.9317 7.2996 7.2996 7.3172 7.3172 7.6359 7.6359 7.8505 7.8505 8.7026 8.7026 8.7138 8.7138 9.3777 9.3777 9.4015 9.4015 9.9997 9.9997 10.1736 10.1736 10.1953 10.1953 10.7428 10.7428 10.8913 10.8913 12.5250 12.5250 k =-0.0062 0.0114 0.0130 ( 2777 PWs) bands (ev): -30.2729 -30.2729 -11.5765 -11.5765 -11.2225 -11.2225 -11.1738 -11.1738 -0.3196 -0.3196 3.5445 3.5445 4.9280 4.9280 7.3036 7.3036 7.3198 7.3198 7.6342 7.6342 7.8476 7.8476 8.7087 8.7087 8.7180 8.7180 9.3799 9.3799 9.3996 9.3996 10.0026 10.0026 10.1809 10.1809 10.2023 10.2023 10.7320 10.7320 10.9006 10.9006 12.5393 12.5393 k = 0.0000 0.0000 0.0000 ( 2777 PWs) bands (ev): -30.2729 -30.2729 -11.5764 -11.5764 -11.2224 -11.2224 -11.1738 -11.1738 -0.3209 -0.3209 3.5446 3.5446 4.9268 4.9268 7.3047 7.3047 7.3209 7.3209 7.6336 7.6336 7.8467 7.8467 8.7104 8.7104 8.7197 8.7197 9.3807 9.3807 9.3989 9.3989 10.0037 10.0037 10.1833 10.1833 10.2047 10.2047 10.7283 10.7283 10.9037 10.9037 12.5430 12.5430 k = 0.0000 0.0000 0.0000 ( 2777 PWs) bands (ev): -30.2729 -30.2729 -11.5764 -11.5764 -11.2224 -11.2224 -11.1738 -11.1738 -0.3209 -0.3209 3.5446 3.5446 4.9268 4.9268 7.3047 7.3047 7.3209 7.3209 7.6336 7.6336 7.8467 7.8467 8.7104 8.7104 8.7197 8.7197 9.3807 9.3807 9.3989 9.3989 10.0037 10.0037 10.1833 10.1833 10.2047 10.2047 10.7283 10.7283 10.9037 10.9037 12.5430 12.5430 k = 0.0161 0.0088 0.0000 ( 2773 PWs) bands (ev): -30.2729 -30.2729 -11.5764 -11.5764 -11.2224 -11.2224 -11.1738 -11.1738 -0.3195 -0.3195 3.5353 3.5353 4.9352 4.9352 7.3050 7.3050 7.3211 7.3211 7.6337 7.6337 7.8467 7.8467 8.7095 8.7095 8.7187 8.7187 9.3777 9.3777 9.4003 9.4003 10.0040 10.0040 10.1834 10.1834 10.2049 10.2049 10.7283 10.7283 10.9076 10.9076 12.5458 12.5458 k = 0.0323 0.0176 0.0000 ( 2765 PWs) bands (ev): -30.2728 -30.2728 -11.5764 -11.5764 -11.2224 -11.2224 -11.1738 -11.1738 -0.3152 -0.3152 3.5080 3.5080 4.9597 4.9597 7.3057 7.3057 7.3219 7.3219 7.6341 7.6341 7.8469 7.8469 8.7068 8.7068 8.7159 8.7159 9.3686 9.3686 9.4045 9.4045 10.0050 10.0050 10.1836 10.1836 10.2053 10.2053 10.7283 10.7283 10.9192 10.9192 12.5541 12.5541 k = 0.0484 0.0265 0.0000 ( 2769 PWs) bands (ev): -30.2728 -30.2728 -11.5764 -11.5764 -11.2224 -11.2224 -11.1739 -11.1739 -0.3080 -0.3080 3.4648 3.4648 4.9981 4.9981 7.3069 7.3069 7.3232 7.3232 7.6347 7.6347 7.8473 7.8473 8.7021 8.7021 8.7111 8.7111 9.3539 9.3539 9.4114 9.4114 10.0063 10.0063 10.1839 10.1839 10.2059 10.2059 10.7283 10.7283 10.9382 10.9382 12.5680 12.5680 k = 0.0645 0.0353 0.0000 ( 2765 PWs) bands (ev): -30.2728 -30.2728 -11.5765 -11.5765 -11.2224 -11.2224 -11.1740 -11.1740 -0.2980 -0.2980 3.4082 3.4082 5.0480 5.0480 7.3086 7.3086 7.3250 7.3250 7.6358 7.6358 7.8477 7.8477 8.6957 8.6957 8.7045 8.7045 9.3341 9.3341 9.4214 9.4214 10.0081 10.0081 10.1843 10.1843 10.2068 10.2068 10.7283 10.7283 10.9641 10.9641 12.5872 12.5873 k = 0.0806 0.0441 0.0000 ( 2785 PWs) bands (ev): -30.2729 -30.2729 -11.5766 -11.5766 -11.2225 -11.2225 -11.1742 -11.1742 -0.2851 -0.2851 3.3407 3.3407 5.1065 5.1065 7.3108 7.3108 7.3273 7.3273 7.6375 7.6375 7.8482 7.8482 8.6874 8.6874 8.6961 8.6961 9.3100 9.3100 9.4341 9.4341 10.0100 10.0100 10.1848 10.1848 10.2079 10.2079 10.7280 10.7280 10.9962 10.9962 12.6117 12.6118 k = 0.0968 0.0529 0.0000 ( 2789 PWs) bands (ev): -30.2729 -30.2729 -11.5766 -11.5766 -11.2225 -11.2225 -11.1744 -11.1744 -0.2693 -0.2693 3.2647 3.2647 5.1710 5.1710 7.3134 7.3134 7.3301 7.3301 7.6398 7.6398 7.8488 7.8488 8.6775 8.6775 8.6859 8.6859 9.2824 9.2824 9.4497 9.4497 10.0121 10.0121 10.1856 10.1856 10.2094 10.2094 10.7280 10.7280 11.0339 11.0339 12.6413 12.6413 k = 0.1129 0.0617 0.0000 ( 2797 PWs) bands (ev): -30.2729 -30.2729 -11.5767 -11.5767 -11.2225 -11.2225 -11.1746 -11.1746 -0.2508 -0.2508 3.1823 3.1823 5.2393 5.2393 7.3164 7.3164 7.3333 7.3333 7.6431 7.6431 7.8496 7.8496 8.6662 8.6662 8.6743 8.6743 9.2519 9.2519 9.4683 9.4683 10.0142 10.0142 10.1866 10.1866 10.2112 10.2112 10.7280 10.7280 11.0764 11.0764 12.6758 12.6758 k = 0.1290 0.0706 0.0000 ( 2797 PWs) bands (ev): -30.2729 -30.2729 -11.5768 -11.5768 -11.2225 -11.2225 -11.1748 -11.1748 -0.2294 -0.2294 3.0950 3.0950 5.3094 5.3094 7.3200 7.3200 7.3371 7.3371 7.6475 7.6475 7.8505 7.8505 8.6533 8.6533 8.6612 8.6612 9.2194 9.2194 9.4901 9.4901 10.0163 10.0163 10.1879 10.1879 10.2134 10.2134 10.7280 10.7280 11.1230 11.1230 12.7149 12.7149 k = 0.1452 0.0794 0.0000 ( 2793 PWs) bands (ev): -30.2728 -30.2728 -11.5769 -11.5769 -11.2225 -11.2225 -11.1751 -11.1751 -0.2052 -0.2052 3.0042 3.0042 5.3800 5.3800 7.3239 7.3239 7.3414 7.3414 7.6534 7.6534 7.8515 7.8515 8.6392 8.6392 8.6468 8.6468 9.1855 9.1855 9.5150 9.5150 10.0182 10.0182 10.1896 10.1896 10.2159 10.2159 10.7280 10.7280 11.1729 11.1729 12.7585 12.7585 k = 0.1613 0.0882 0.0000 ( 2785 PWs) bands (ev): -30.2728 -30.2728 -11.5769 -11.5769 -11.2225 -11.2225 -11.1753 -11.1753 -0.1783 -0.1783 2.9106 2.9106 5.4496 5.4496 7.3283 7.3283 7.3460 7.3460 7.6608 7.6608 7.8526 7.8526 8.6239 8.6239 8.6312 8.6312 9.1505 9.1505 9.5434 9.5434 10.0200 10.0200 10.1917 10.1917 10.2189 10.2189 10.7280 10.7280 11.2254 11.2254 12.8061 12.8061 k = 0.1774 0.0970 0.0000 ( 2785 PWs) bands (ev): -30.2728 -30.2728 -11.5770 -11.5770 -11.2225 -11.2225 -11.1756 -11.1756 -0.1486 -0.1486 2.8152 2.8152 5.5173 5.5173 7.3330 7.3330 7.3511 7.3511 7.6699 7.6699 7.8538 7.8538 8.6075 8.6075 8.6146 8.6146 9.1152 9.1152 9.5751 9.5751 10.0216 10.0216 10.1940 10.1940 10.2221 10.2221 10.7280 10.7280 11.2798 11.2798 12.8575 12.8579 k = 0.1935 0.1058 0.0000 ( 2793 PWs) bands (ev): -30.2728 -30.2728 -11.5771 -11.5771 -11.2225 -11.2225 -11.1759 -11.1759 -0.1161 -0.1161 2.7186 2.7186 5.5822 5.5822 7.3381 7.3381 7.3565 7.3565 7.6809 7.6809 7.8549 7.8549 8.5902 8.5902 8.5972 8.5972 9.0797 9.0797 9.6103 9.6103 10.0230 10.0230 10.1966 10.1966 10.2256 10.2256 10.7280 10.7280 11.3354 11.3354 12.9124 12.9124 k = 0.2097 0.1147 0.0000 ( 2785 PWs) bands (ev): -30.2728 -30.2728 -11.5772 -11.5772 -11.2225 -11.2225 -11.1762 -11.1762 -0.0810 -0.0810 2.6211 2.6211 5.6436 5.6436 7.3436 7.3436 7.3624 7.3624 7.6938 7.6938 7.8562 7.8562 8.5723 8.5723 8.5791 8.5791 9.0447 9.0447 9.6491 9.6491 10.0243 10.0243 10.1996 10.1996 10.2295 10.2295 10.7280 10.7280 11.3918 11.3918 12.9704 12.9704 k = 0.2258 0.1235 0.0000 ( 2781 PWs) bands (ev): -30.2728 -30.2728 -11.5773 -11.5773 -11.2224 -11.2224 -11.1765 -11.1765 -0.0432 -0.0432 2.5233 2.5233 5.7009 5.7009 7.3493 7.3493 7.3685 7.3685 7.7088 7.7088 7.8574 7.8574 8.5538 8.5538 8.5605 8.5605 9.0102 9.0102 9.6917 9.6917 10.0255 10.0255 10.2029 10.2029 10.2337 10.2337 10.7281 10.7281 11.4484 11.4484 13.0311 13.0311 k = 0.2419 0.1323 0.0000 ( 2789 PWs) bands (ev): -30.2728 -30.2728 -11.5774 -11.5774 -11.2225 -11.2225 -11.1769 -11.1769 -0.0028 -0.0028 2.4253 2.4253 5.7538 5.7538 7.3551 7.3551 7.3748 7.3748 7.7255 7.7255 7.8587 7.8587 8.5349 8.5349 8.5415 8.5415 8.9769 8.9769 9.7380 9.7380 10.0266 10.0266 10.2065 10.2065 10.2380 10.2380 10.7280 10.7280 11.5045 11.5045 13.0945 13.1005 k = 0.2581 0.1411 0.0000 ( 2789 PWs) bands (ev): -30.2728 -30.2728 -11.5775 -11.5775 -11.2225 -11.2225 -11.1772 -11.1772 0.0402 0.0402 2.3276 2.3276 5.8020 5.8020 7.3611 7.3611 7.3814 7.3814 7.7438 7.7438 7.8600 7.8600 8.5159 8.5159 8.5225 8.5225 8.9447 8.9447 9.7878 9.7878 10.0275 10.0275 10.2103 10.2103 10.2426 10.2426 10.7280 10.7280 11.5598 11.5598 13.1591 13.1605 k = 0.2742 0.1499 0.0000 ( 2789 PWs) bands (ev): -30.2728 -30.2728 -11.5776 -11.5776 -11.2224 -11.2224 -11.1776 -11.1776 0.0858 0.0858 2.2302 2.2302 5.8454 5.8454 7.3674 7.3674 7.3881 7.3881 7.7635 7.7635 7.8613 7.8613 8.4969 8.4969 8.5035 8.5035 8.9139 8.9139 9.8412 9.8412 10.0284 10.0284 10.2144 10.2144 10.2473 10.2473 10.7280 10.7280 11.6138 11.6138 13.2253 13.2253 k = 0.2903 0.1588 0.0000 ( 2785 PWs) bands (ev): -30.2728 -30.2728 -11.5777 -11.5777 -11.2224 -11.2224 -11.1779 -11.1779 0.1338 0.1338 2.1335 2.1335 5.8840 5.8840 7.3738 7.3738 7.3951 7.3951 7.7842 7.7842 7.8626 7.8626 8.4780 8.4780 8.4847 8.4847 8.8847 8.8847 9.8977 9.8977 10.0292 10.0292 10.2186 10.2186 10.2521 10.2521 10.7280 10.7280 11.6661 11.6661 13.2925 13.2962 k = 0.3065 0.1676 0.0000 ( 2785 PWs) bands (ev): -30.2728 -30.2728 -11.5778 -11.5778 -11.2224 -11.2224 -11.1782 -11.1782 0.1844 0.1844 2.0376 2.0376 5.9180 5.9180 7.3801 7.3801 7.4019 7.4019 7.8055 7.8055 7.8638 7.8638 8.4596 8.4596 8.4664 8.4664 8.8571 8.8571 9.9571 9.9571 10.0298 10.0298 10.2231 10.2231 10.2569 10.2569 10.7280 10.7280 11.7161 11.7161 13.3597 13.3615 k = 0.3226 0.1764 0.0000 ( 2777 PWs) bands (ev): -30.2728 -30.2728 -11.5778 -11.5778 -11.2224 -11.2224 -11.1785 -11.1785 0.2374 0.2374 1.9425 1.9425 5.9476 5.9476 7.3864 7.3864 7.4087 7.4087 7.8271 7.8271 7.8651 7.8651 8.4418 8.4418 8.4487 8.4487 8.8314 8.8314 10.0189 10.0189 10.0306 10.0306 10.2278 10.2278 10.2617 10.2617 10.7280 10.7280 11.7637 11.7637 13.4267 13.4273 k = 0.3387 0.1852 0.0000 ( 2777 PWs) bands (ev): -30.2728 -30.2728 -11.5779 -11.5779 -11.2224 -11.2224 -11.1788 -11.1788 0.2927 0.2927 1.8486 1.8486 5.9730 5.9730 7.3925 7.3925 7.4154 7.4154 7.8483 7.8483 7.8663 7.8663 8.4247 8.4247 8.4317 8.4317 8.8076 8.8076 10.0311 10.0311 10.0820 10.0820 10.2328 10.2328 10.2664 10.2664 10.7280 10.7280 11.8082 11.8082 13.4926 13.4957 k = 0.3548 0.1941 0.0000 ( 2777 PWs) bands (ev): -30.2727 -30.2727 -11.5780 -11.5780 -11.2223 -11.2223 -11.1791 -11.1791 0.3504 0.3504 1.7558 1.7558 5.9947 5.9947 7.3984 7.3984 7.4218 7.4218 7.8672 7.8672 7.8691 7.8691 8.4085 8.4085 8.4157 8.4157 8.7858 8.7858 10.0316 10.0316 10.1447 10.1447 10.2391 10.2391 10.2708 10.2708 10.7281 10.7281 11.8496 11.8496 13.5563 13.5577 k = 0.3710 0.2029 0.0000 ( 2797 PWs) bands (ev): -30.2728 -30.2728 -11.5781 -11.5781 -11.2224 -11.2224 -11.1794 -11.1794 0.4103 0.4103 1.6644 1.6644 6.0128 6.0128 7.4038 7.4038 7.4278 7.4278 7.8683 7.8683 7.8883 7.8883 8.3935 8.3935 8.4008 8.4008 8.7661 8.7661 10.0320 10.0320 10.2009 10.2009 10.2514 10.2514 10.2749 10.2749 10.7280 10.7280 11.8874 11.8874 13.6169 13.6169 k = 0.3871 0.2117 0.0000 ( 2793 PWs) bands (ev): -30.2727 -30.2727 -11.5782 -11.5782 -11.2224 -11.2224 -11.1796 -11.1796 0.4723 0.4723 1.5745 1.5745 6.0279 6.0279 7.4090 7.4090 7.4335 7.4335 7.8692 7.8692 7.9062 7.9062 8.3798 8.3798 8.3873 8.3873 8.7486 8.7486 10.0323 10.0323 10.2296 10.2296 10.2788 10.2788 10.2897 10.2897 10.7281 10.7281 11.9214 11.9214 13.6739 13.6747 k = 0.4032 0.2205 0.0000 ( 2796 PWs) bands (ev): -30.2727 -30.2727 -11.5783 -11.5783 -11.2224 -11.2224 -11.1798 -11.1798 0.5363 0.5363 1.4862 1.4862 6.0402 6.0402 7.4137 7.4137 7.4386 7.4386 7.8700 7.8700 7.9224 7.9224 8.3675 8.3675 8.3752 8.3752 8.7333 8.7333 10.0326 10.0326 10.2382 10.2382 10.2823 10.2823 10.3448 10.3448 10.7281 10.7281 11.9513 11.9513 13.7261 13.7262 k = 0.4194 0.2293 0.0000 ( 2780 PWs) bands (ev): -30.2727 -30.2727 -11.5783 -11.5783 -11.2223 -11.2223 -11.1799 -11.1799 0.6022 0.6022 1.3997 1.3997 6.0500 6.0500 7.4179 7.4179 7.4433 7.4433 7.8707 7.8707 7.9365 7.9365 8.3570 8.3570 8.3648 8.3648 8.7203 8.7203 10.0330 10.0330 10.2428 10.2428 10.2855 10.2855 10.3989 10.3989 10.7282 10.7282 11.9771 11.9771 13.7726 13.7727 k = 0.4355 0.2382 0.0000 ( 2788 PWs) bands (ev): -30.2727 -30.2727 -11.5783 -11.5783 -11.2224 -11.2224 -11.1801 -11.1801 0.6696 0.6696 1.3155 1.3155 6.0577 6.0577 7.4215 7.4215 7.4472 7.4472 7.8711 7.8711 7.9482 7.9482 8.3480 8.3480 8.3559 8.3559 8.7097 8.7097 10.0331 10.0331 10.2458 10.2458 10.2880 10.2880 10.4474 10.4474 10.7283 10.7283 11.9983 11.9983 13.8121 13.8121 k = 0.4516 0.2470 0.0000 ( 2796 PWs) bands (ev): -30.2727 -30.2727 -11.5784 -11.5784 -11.2224 -11.2224 -11.1803 -11.1803 0.7379 0.7379 1.2341 1.2341 6.0634 6.0634 7.4243 7.4243 7.4503 7.4503 7.8716 7.8716 7.9574 7.9574 8.3409 8.3409 8.3490 8.3490 8.7013 8.7013 10.0333 10.0333 10.2480 10.2480 10.2900 10.2900 10.4878 10.4878 10.7283 10.7283 12.0150 12.0150 13.8439 13.8459 k = 0.4677 0.2558 0.0000 ( 2796 PWs) bands (ev): -30.2727 -30.2727 -11.5784 -11.5784 -11.2224 -11.2224 -11.1803 -11.1803 0.8053 0.8053 1.1572 1.1572 6.0674 6.0674 7.4264 7.4264 7.4525 7.4525 7.8719 7.8719 7.9641 7.9641 8.3358 8.3358 8.3439 8.3439 8.6953 8.6953 10.0334 10.0334 10.2496 10.2496 10.2915 10.2915 10.5182 10.5182 10.7284 10.7284 12.0270 12.0270 13.8674 13.8697 k = 0.4839 0.2646 0.0000 ( 2788 PWs) bands (ev): -30.2727 -30.2727 -11.5784 -11.5784 -11.2224 -11.2224 -11.1803 -11.1803 0.8665 0.8665 1.0905 1.0905 6.0697 6.0697 7.4277 7.4277 7.4540 7.4540 7.8721 7.8721 7.9682 7.9682 8.3328 8.3328 8.3409 8.3409 8.6919 8.6919 10.0335 10.0335 10.2505 10.2505 10.2924 10.2924 10.5371 10.5371 10.7285 10.7285 12.0344 12.0344 13.8638 13.8638 k = 0.5000 0.2734 0.0000 ( 2788 PWs) bands (ev): -30.2727 -30.2727 -11.5784 -11.5784 -11.2224 -11.2224 -11.1804 -11.1804 0.8975 0.8975 1.0575 1.0575 6.0705 6.0705 7.4281 7.4281 7.4544 7.4544 7.8721 7.8721 7.9695 7.9695 8.3317 8.3317 8.3398 8.3398 8.6907 8.6907 10.0335 10.0335 10.2508 10.2508 10.2927 10.2927 10.5436 10.5436 10.7285 10.7285 12.0368 12.0368 13.8528 13.8528 k = 0.5000 0.2734 0.0000 ( 2788 PWs) bands (ev): -30.2727 -30.2727 -11.5784 -11.5784 -11.2224 -11.2224 -11.1804 -11.1804 0.8975 0.8975 1.0575 1.0575 6.0705 6.0705 7.4281 7.4281 7.4544 7.4544 7.8721 7.8721 7.9695 7.9695 8.3317 8.3317 8.3398 8.3398 8.6907 8.6907 10.0335 10.0335 10.2508 10.2508 10.2927 10.2927 10.5436 10.5436 10.7285 10.7285 12.0368 12.0368 13.8528 13.8528 k = 0.4937 0.2849 0.0130 ( 2788 PWs) bands (ev): -30.2727 -30.2727 -11.5785 -11.5785 -11.2224 -11.2224 -11.1804 -11.1804 0.8984 0.8984 1.0587 1.0587 6.0708 6.0708 7.4279 7.4279 7.4542 7.4542 7.8728 7.8728 7.9704 7.9704 8.3227 8.3227 8.3359 8.3359 8.6992 8.6992 10.0325 10.0325 10.2393 10.2393 10.2833 10.2833 10.5607 10.5607 10.7312 10.7312 12.0402 12.0402 13.8163 13.8164 k = 0.4875 0.2963 0.0261 ( 2786 PWs) bands (ev): -30.2727 -30.2727 -11.5786 -11.5786 -11.2227 -11.2227 -11.1804 -11.1804 0.9012 0.9012 1.0623 1.0623 6.0716 6.0716 7.4270 7.4270 7.4537 7.4537 7.8748 7.8748 7.9728 7.9728 8.2914 8.2914 8.3313 8.3313 8.7219 8.7219 10.0296 10.0296 10.2019 10.2019 10.2681 10.2681 10.6022 10.6022 10.7390 10.7390 12.0505 12.0505 13.7588 13.7588 k = 0.4812 0.3077 0.0391 ( 2786 PWs) bands (ev): -30.2727 -30.2727 -11.5788 -11.5788 -11.2230 -11.2230 -11.1803 -11.1803 0.9059 0.9059 1.0684 1.0684 6.0729 6.0729 7.4251 7.4251 7.4533 7.4533 7.8781 7.8781 7.9768 7.9768 8.2443 8.2443 8.3251 8.3251 8.7531 8.7531 10.0242 10.0242 10.1479 10.1479 10.2527 10.2527 10.6541 10.6541 10.7514 10.7514 12.0674 12.0674 13.6927 13.6927 k = 0.4750 0.3192 0.0521 ( 2784 PWs) bands (ev): -30.2726 -30.2726 -11.5791 -11.5791 -11.2236 -11.2236 -11.1803 -11.1803 0.9123 0.9123 1.0768 1.0768 6.0746 6.0746 7.4217 7.4217 7.4537 7.4537 7.8827 7.8827 7.9822 7.9822 8.1869 8.1869 8.3167 8.3167 8.7883 8.7883 10.0152 10.0152 10.0887 10.0887 10.2351 10.2351 10.7084 10.7084 10.7685 10.7685 12.0907 12.0907 13.6193 13.6193 k = 0.4687 0.3306 0.0652 ( 2792 PWs) bands (ev): -30.2725 -30.2725 -11.5796 -11.5796 -11.2243 -11.2243 -11.1803 -11.1803 0.9206 0.9206 1.0875 1.0875 6.0765 6.0765 7.4164 7.4164 7.4551 7.4551 7.8885 7.8885 7.9888 7.9888 8.1225 8.1225 8.3062 8.3062 8.8246 8.8246 9.9943 9.9943 10.0372 10.0372 10.2148 10.2148 10.7588 10.7588 10.7923 10.7923 12.1198 12.1198 13.5395 13.5395 k = 0.4625 0.3420 0.0782 ( 2800 PWs) bands (ev): -30.2724 -30.2724 -11.5801 -11.5801 -11.2251 -11.2251 -11.1803 -11.1803 0.9305 0.9305 1.1007 1.1007 6.0785 6.0785 7.4094 7.4094 7.4576 7.4576 7.8954 7.8954 7.9958 7.9958 8.0541 8.0541 8.2935 8.2935 8.8602 8.8602 9.9452 9.9452 10.0125 10.0125 10.1922 10.1922 10.7943 10.7943 10.8314 10.8314 12.1542 12.1542 13.4542 13.4542 k = 0.4562 0.3535 0.0912 ( 2804 PWs) bands (ev): -30.2724 -30.2724 -11.5807 -11.5807 -11.2261 -11.2261 -11.1803 -11.1803 0.9422 0.9422 1.1162 1.1162 6.0803 6.0803 7.4008 7.4008 7.4612 7.4612 7.9030 7.9030 7.9745 7.9745 8.0118 8.0118 8.2788 8.2788 8.8946 8.8946 9.8855 9.8855 9.9979 9.9979 10.1675 10.1675 10.8193 10.8193 10.8801 10.8801 12.1932 12.1933 13.3642 13.3642 k = 0.4500 0.3649 0.1043 ( 2796 PWs) bands (ev): -30.2722 -30.2722 -11.5814 -11.5814 -11.2272 -11.2272 -11.1802 -11.1802 0.9556 0.9556 1.1341 1.1341 6.0818 6.0818 7.3908 7.3908 7.4658 7.4658 7.8926 7.8926 7.9208 7.9208 8.0196 8.0196 8.2622 8.2622 8.9269 8.9269 9.8259 9.8259 9.9839 9.9839 10.1413 10.1413 10.8424 10.8424 10.9290 10.9290 12.2362 12.2362 13.2706 13.2706 k = 0.4437 0.3763 0.1173 ( 2796 PWs) bands (ev): -30.2721 -30.2721 -11.5821 -11.5821 -11.2285 -11.2285 -11.1801 -11.1801 0.9705 0.9705 1.1543 1.1543 6.0824 6.0824 7.3797 7.3797 7.4711 7.4711 7.8191 7.8191 7.9272 7.9272 8.0307 8.0307 8.2439 8.2439 8.9566 8.9566 9.7685 9.7685 9.9687 9.9687 10.1137 10.1137 10.8647 10.8647 10.9759 10.9759 12.2821 12.2821 13.1742 13.1742 k = 0.4375 0.3878 0.1303 ( 2794 PWs) bands (ev): -30.2720 -30.2720 -11.5830 -11.5830 -11.2299 -11.2299 -11.1800 -11.1800 0.9868 0.9868 1.1768 1.1768 6.0817 6.0817 7.3677 7.3677 7.4772 7.4772 7.7401 7.7401 7.9391 7.9391 8.0429 8.0429 8.2240 8.2240 8.9834 8.9834 9.7142 9.7142 9.9522 9.9522 10.0850 10.0850 10.8863 10.8863 11.0204 11.0204 12.3300 12.3300 13.0756 13.0756 k = 0.4312 0.3992 0.1434 ( 2802 PWs) bands (ev): -30.2718 -30.2718 -11.5839 -11.5839 -11.2314 -11.2314 -11.1798 -11.1798 1.0046 1.0046 1.2015 1.2015 6.0793 6.0793 7.3548 7.3548 7.4839 7.4839 7.6609 7.6609 7.9526 7.9526 8.0558 8.0558 8.2029 8.2029 9.0070 9.0070 9.6634 9.6634 9.9340 9.9340 10.0552 10.0552 10.9066 10.9066 11.0624 11.0624 12.3785 12.3785 12.9756 12.9756 k = 0.4250 0.4107 0.1564 ( 2810 PWs) bands (ev): -30.2717 -30.2717 -11.5850 -11.5850 -11.2330 -11.2330 -11.1797 -11.1797 1.0236 1.0236 1.2285 1.2285 6.0746 6.0746 7.3412 7.3412 7.4907 7.4907 7.5830 7.5830 7.9675 7.9675 8.0692 8.0692 8.1807 8.1807 9.0271 9.0271 9.6166 9.6166 9.9144 9.9144 10.0245 10.0245 10.9258 10.9258 11.1017 11.1017 12.4265 12.4265 12.8747 12.8747 k = 0.4187 0.4221 0.1694 ( 2810 PWs) bands (ev): -30.2715 -30.2715 -11.5861 -11.5861 -11.2348 -11.2348 -11.1794 -11.1794 1.0438 1.0438 1.2577 1.2577 6.0667 6.0667 7.3272 7.3272 7.4909 7.4909 7.5148 7.5148 7.9836 7.9836 8.0824 8.0824 8.1582 8.1582 9.0435 9.0435 9.5740 9.5740 9.8932 9.8932 9.9931 9.9931 10.9433 10.9433 11.1383 11.1383 12.4721 12.4721 12.7734 12.7734 k = 0.4125 0.4335 0.1825 ( 2806 PWs) bands (ev): -30.2713 -30.2713 -11.5872 -11.5872 -11.2365 -11.2365 -11.1791 -11.1791 1.0650 1.0650 1.2891 1.2891 6.0550 6.0550 7.3125 7.3125 7.4302 7.4302 7.5113 7.5113 8.0008 8.0008 8.0933 8.0933 8.1379 8.1379 9.0559 9.0559 9.5360 9.5360 9.8706 9.8706 9.9609 9.9609 10.9591 10.9591 11.1718 11.1718 12.5133 12.5133 12.6724 12.6724 k = 0.4062 0.4450 0.1955 ( 2814 PWs) bands (ev): -30.2711 -30.2711 -11.5885 -11.5885 -11.2385 -11.2385 -11.1788 -11.1788 1.0871 1.0871 1.3227 1.3227 6.0387 6.0387 7.2974 7.2974 7.3625 7.3625 7.5200 7.5200 8.0188 8.0188 8.0916 8.0916 8.1301 8.1301 9.0640 9.0640 9.5023 9.5023 9.8464 9.8464 9.9279 9.9279 10.9730 10.9730 11.2016 11.2016 12.5448 12.5448 12.5743 12.5743 k = 0.3999 0.4564 0.2085 ( 2810 PWs) bands (ev): -30.2709 -30.2709 -11.5898 -11.5898 -11.2403 -11.2403 -11.1784 -11.1784 1.1098 1.1098 1.3583 1.3583 6.0172 6.0172 7.2818 7.2818 7.3003 7.3003 7.5300 7.5300 8.0356 8.0356 8.0750 8.0750 8.1395 8.1395 9.0679 9.0679 9.4731 9.4731 9.8207 9.8207 9.8943 9.8943 10.9851 10.9851 11.2274 11.2274 12.4695 12.4695 12.5744 12.5744 k = 0.3937 0.4678 0.2216 ( 2812 PWs) bands (ev): -30.2707 -30.2707 -11.5912 -11.5912 -11.2423 -11.2423 -11.1780 -11.1780 1.1332 1.1332 1.3960 1.3960 5.9897 5.9897 7.2429 7.2429 7.2675 7.2675 7.5408 7.5408 8.0356 8.0356 8.0709 8.0709 8.1540 8.1540 9.0676 9.0676 9.4482 9.4482 9.7935 9.7935 9.8599 9.8599 10.9950 10.9950 11.2483 11.2483 12.3705 12.3705 12.5877 12.5877 k = 0.3874 0.4793 0.2346 ( 2812 PWs) bands (ev): -30.2705 -30.2705 -11.5926 -11.5926 -11.2443 -11.2443 -11.1776 -11.1776 1.1568 1.1568 1.4356 1.4356 5.9560 5.9560 7.1941 7.1941 7.2517 7.2517 7.5521 7.5521 8.0132 8.0132 8.0889 8.0889 8.1698 8.1698 9.0636 9.0636 9.4270 9.4270 9.7650 9.7650 9.8250 9.8250 11.0031 11.0031 11.2632 11.2632 12.2721 12.2721 12.5901 12.5901 k = 0.3812 0.4907 0.2476 ( 2812 PWs) bands (ev): -30.2703 -30.2703 -11.5940 -11.5940 -11.2463 -11.2463 -11.1772 -11.1772 1.1806 1.1806 1.4772 1.4772 5.9160 5.9160 7.1528 7.1528 7.2361 7.2361 7.5641 7.5641 7.9865 7.9865 8.1116 8.1116 8.1863 8.1863 9.0564 9.0564 9.4088 9.4088 9.7351 9.7351 9.7894 9.7894 11.0094 11.0094 11.2713 11.2713 12.1749 12.1749 12.5837 12.5837 k = 0.3749 0.5021 0.2607 ( 2804 PWs) bands (ev): -30.2701 -30.2701 -11.5955 -11.5955 -11.2483 -11.2483 -11.1767 -11.1767 1.2042 1.2042 1.5207 1.5207 5.8701 5.8701 7.1189 7.1189 7.2204 7.2204 7.5768 7.5768 7.9588 7.9588 8.1361 8.1361 8.2032 8.2032 9.0467 9.0467 9.3929 9.3929 9.7042 9.7042 9.7533 9.7533 11.0140 11.0140 11.2715 11.2715 12.0790 12.0790 12.5730 12.5730 k = 0.3687 0.5136 0.2737 ( 2810 PWs) bands (ev): -30.2699 -30.2699 -11.5971 -11.5971 -11.2503 -11.2503 -11.1763 -11.1763 1.2274 1.2274 1.5660 1.5660 5.8189 5.8189 7.0922 7.0922 7.2050 7.2050 7.5900 7.5900 7.9306 7.9306 8.1620 8.1620 8.2201 8.2201 9.0351 9.0351 9.3785 9.3785 9.6719 9.6719 9.7167 9.7167 11.0170 11.0170 11.2630 11.2630 11.9846 11.9846 12.5629 12.5629 k = 0.3624 0.5250 0.2867 ( 2808 PWs) bands (ev): -30.2697 -30.2697 -11.5986 -11.5986 -11.2522 -11.2522 -11.1758 -11.1758 1.2501 1.2501 1.6131 1.6131 5.7633 5.7633 7.0719 7.0719 7.1898 7.1898 7.6037 7.6037 7.9022 7.9022 8.1890 8.1890 8.2371 8.2371 9.0227 9.0227 9.3647 9.3647 9.6387 9.6387 9.6798 9.6798 11.0185 11.0185 11.2458 11.2458 11.8917 11.8917 12.5579 12.5579 k = 0.3562 0.5364 0.2998 ( 2808 PWs) bands (ev): -30.2695 -30.2695 -11.6002 -11.6002 -11.2541 -11.2541 -11.1753 -11.1753 1.2718 1.2718 1.6618 1.6618 5.7047 5.7047 7.0572 7.0572 7.1747 7.1747 7.6181 7.6181 7.8739 7.8739 8.2171 8.2171 8.2540 8.2540 9.0098 9.0098 9.3511 9.3511 9.6043 9.6043 9.6426 9.6426 11.0189 11.0189 11.2199 11.2199 11.8004 11.8004 12.5606 12.5606 k = 0.3499 0.5479 0.3128 ( 2806 PWs) bands (ev): -30.2693 -30.2693 -11.6017 -11.6017 -11.2559 -11.2559 -11.1748 -11.1748 1.2922 1.2922 1.7122 1.7122 5.6440 5.6440 7.0470 7.0470 7.1601 7.1601 7.6330 7.6330 7.8457 7.8457 8.2461 8.2461 8.2710 8.2710 8.9971 8.9971 9.3370 9.3370 9.5689 9.5689 9.6055 9.6055 11.0182 11.0182 11.1864 11.1864 11.7110 11.7110 12.5725 12.5725 k = 0.3437 0.5593 0.3258 ( 2806 PWs) bands (ev): -30.2691 -30.2691 -11.6032 -11.6032 -11.2576 -11.2576 -11.1743 -11.1743 1.3111 1.3111 1.7640 1.7640 5.5826 5.5826 7.0401 7.0401 7.1459 7.1459 7.6484 7.6484 7.8177 7.8177 8.2752 8.2752 8.2885 8.2885 8.9850 8.9850 9.3221 9.3221 9.5323 9.5323 9.5685 9.5685 11.0166 11.0166 11.1467 11.1467 11.6233 11.6233 12.5940 12.5940 k = 0.3374 0.5707 0.3389 ( 2810 PWs) bands (ev): -30.2689 -30.2689 -11.6048 -11.6048 -11.2593 -11.2593 -11.1738 -11.1738 1.3281 1.3281 1.8172 1.8172 5.5216 5.5216 7.0357 7.0357 7.1323 7.1323 7.6645 7.6645 7.7900 7.7900 8.2994 8.2994 8.3114 8.3114 8.9737 8.9737 9.3063 9.3063 9.4947 9.4947 9.5321 9.5321 11.0139 11.0139 11.1028 11.1028 11.5374 11.5374 12.6245 12.6245 k = 0.3312 0.5822 0.3519 ( 2810 PWs) bands (ev): -30.2687 -30.2687 -11.6062 -11.6062 -11.2609 -11.2609 -11.1733 -11.1733 1.3428 1.3428 1.8718 1.8718 5.4621 5.4621 7.0326 7.0326 7.1192 7.1192 7.6810 7.6810 7.7628 7.7628 8.3162 8.3162 8.3420 8.3420 8.9637 8.9637 9.2896 9.2896 9.4561 9.4561 9.4964 9.4964 11.0086 11.0086 11.0579 11.0579 11.4534 11.4534 12.6634 12.6634 k = 0.3249 0.5936 0.3649 ( 2808 PWs) bands (ev): -30.2685 -30.2685 -11.6077 -11.6077 -11.2624 -11.2624 -11.1728 -11.1728 1.3550 1.3550 1.9275 1.9275 5.4050 5.4050 7.0301 7.0301 7.1069 7.1069 7.6981 7.6981 7.7360 7.7360 8.3311 8.3311 8.3747 8.3747 8.9552 8.9552 9.2720 9.2720 9.4166 9.4166 9.4617 9.4617 10.9889 10.9889 11.0256 11.0256 11.3713 11.3713 12.7096 12.7096 k = 0.3187 0.6050 0.3780 ( 2808 PWs) bands (ev): -30.2684 -30.2684 -11.6090 -11.6090 -11.2638 -11.2638 -11.1724 -11.1724 1.3643 1.3643 1.9844 1.9844 5.3511 5.3511 7.0273 7.0273 7.0953 7.0953 7.7096 7.7096 7.7159 7.7159 8.3448 8.3448 8.4085 8.4085 8.9482 8.9482 9.2537 9.2537 9.3764 9.3764 9.4283 9.4283 10.9455 10.9455 11.0166 11.0166 11.2912 11.2912 12.7623 12.7623 k = 0.3124 0.6165 0.3910 ( 2816 PWs) bands (ev): -30.2682 -30.2682 -11.6103 -11.6103 -11.2651 -11.2651 -11.1720 -11.1720 1.3703 1.3703 2.0422 2.0422 5.3014 5.3014 7.0233 7.0233 7.0847 7.0847 7.6840 7.6840 7.7339 7.7339 8.3572 8.3572 8.4431 8.4431 8.9429 8.9429 9.2347 9.2347 9.3357 9.3357 9.3962 9.3962 10.8968 10.8968 11.0134 11.0134 11.2131 11.2131 12.8206 12.8206 k = 0.3061 0.6279 0.4040 ( 2816 PWs) bands (ev): -30.2681 -30.2681 -11.6115 -11.6115 -11.2663 -11.2663 -11.1716 -11.1716 1.3728 1.3728 2.1008 2.1008 5.2563 5.2563 7.0177 7.0177 7.0751 7.0751 7.6590 7.6590 7.7526 7.7526 8.3682 8.3682 8.4785 8.4785 8.9395 8.9395 9.2155 9.2155 9.2949 9.2949 9.3658 9.3658 10.8481 10.8481 11.0118 11.0118 11.1370 11.1370 12.8836 12.8836 k = 0.2999 0.6394 0.4171 ( 2816 PWs) bands (ev): -30.2680 -30.2680 -11.6126 -11.6126 -11.2674 -11.2674 -11.1712 -11.1712 1.3714 1.3714 2.1602 2.1602 5.2165 5.2165 7.0098 7.0098 7.0667 7.0667 7.6347 7.6347 7.7719 7.7719 8.3776 8.3776 8.5147 8.5147 8.9379 8.9379 9.1959 9.1959 9.2547 9.2547 9.3373 9.3373 10.8008 10.8008 11.0107 11.0107 11.0634 11.0634 12.9507 12.9507 k = 0.2936 0.6508 0.4301 ( 2820 PWs) bands (ev): -30.2678 -30.2678 -11.6137 -11.6137 -11.2683 -11.2683 -11.1708 -11.1708 1.3661 1.3661 2.2200 2.2200 5.1824 5.1824 6.9991 6.9991 7.0595 7.0595 7.6111 7.6111 7.7915 7.7915 8.3850 8.3850 8.5514 8.5514 8.9382 8.9382 9.1749 9.1749 9.2165 9.2165 9.3110 9.3110 10.7554 10.7554 10.9875 10.9875 11.0151 11.0151 13.0213 13.0213 k = 0.2874 0.6622 0.4431 ( 2814 PWs) bands (ev): -30.2677 -30.2677 -11.6145 -11.6145 -11.2691 -11.2691 -11.1705 -11.1705 1.3566 1.3566 2.2803 2.2803 5.1543 5.1543 6.9854 6.9854 7.0538 7.0538 7.5883 7.5883 7.8118 7.8118 8.3901 8.3901 8.5888 8.5888 8.9404 8.9404 9.1489 9.1489 9.1849 9.1849 9.2872 9.2872 10.7122 10.7122 10.9191 10.9191 11.0150 11.0150 13.0948 13.0948 k = 0.2874 0.6622 0.4431 ( 2814 PWs) bands (ev): -30.2677 -30.2677 -11.6145 -11.6145 -11.2691 -11.2691 -11.1705 -11.1705 1.3566 1.3566 2.2803 2.2803 5.1543 5.1543 6.9854 6.9854 7.0538 7.0538 7.5883 7.5883 7.8118 7.8118 8.3901 8.3901 8.5888 8.5888 8.9404 8.9404 9.1489 9.1489 9.1849 9.1849 9.2872 9.2872 10.7122 10.7122 10.9191 10.9191 11.0150 11.0150 13.0948 13.0948 k = 0.2705 0.6582 0.4477 ( 2813 PWs) bands (ev): -30.2677 -30.2677 -11.6148 -11.6148 -11.2694 -11.2694 -11.1704 -11.1704 1.3511 1.3511 2.3030 2.3030 5.1480 5.1480 6.9521 6.9521 7.0779 7.0779 7.5796 7.5796 7.8200 7.8200 8.3897 8.3897 8.6022 8.6022 8.9427 8.9427 9.1378 9.1378 9.1765 9.1765 9.2795 9.2795 10.6681 10.6681 10.9271 10.9271 11.0158 11.0158 13.1138 13.1138 k = 0.2536 0.6542 0.4523 ( 2813 PWs) bands (ev): -30.2677 -30.2677 -11.6151 -11.6151 -11.2696 -11.2696 -11.1702 -11.1702 1.3432 1.3432 2.3277 2.3277 5.1469 5.1469 6.8976 6.8976 7.1193 7.1193 7.5698 7.5698 7.8298 7.8298 8.3855 8.3855 8.6159 8.6159 8.9473 8.9473 9.1261 9.1261 9.1700 9.1700 9.2722 9.2722 10.5916 10.5916 10.9731 10.9731 11.0172 11.0172 13.1181 13.1181 k = 0.2367 0.6502 0.4569 ( 2807 PWs) bands (ev): -30.2676 -30.2676 -11.6153 -11.6153 -11.2698 -11.2698 -11.1701 -11.1701 1.3336 1.3336 2.3536 2.3536 5.1510 5.1510 6.8373 6.8373 7.1627 7.1627 7.5593 7.5593 7.8405 7.8405 8.3778 8.3778 8.6299 8.6299 8.9539 8.9539 9.1138 9.1138 9.1654 9.1654 9.2655 9.2655 10.5077 10.5077 11.0135 11.0135 11.0378 11.0378 13.1084 13.1084 k = 0.2198 0.6461 0.4615 ( 2805 PWs) bands (ev): -30.2676 -30.2676 -11.6155 -11.6155 -11.2700 -11.2700 -11.1700 -11.1700 1.3229 1.3229 2.3800 2.3800 5.1604 5.1604 6.7735 6.7735 7.2059 7.2059 7.5487 7.5487 7.8517 7.8517 8.3670 8.3670 8.6442 8.6442 8.9619 8.9619 9.1013 9.1013 9.1623 9.1623 9.2595 9.2595 10.4243 10.4243 11.0160 11.0160 11.1020 11.1020 13.0855 13.0855 k = 0.2029 0.6421 0.4660 ( 2803 PWs) bands (ev): -30.2676 -30.2676 -11.6157 -11.6157 -11.2702 -11.2702 -11.1699 -11.1699 1.3116 1.3116 2.4061 2.4061 5.1752 5.1752 6.7068 6.7068 7.2483 7.2483 7.5381 7.5381 7.8630 7.8630 8.3533 8.3533 8.6588 8.6588 8.9704 8.9704 9.0892 9.0892 9.1606 9.1606 9.2546 9.2546 10.3438 10.3438 11.0165 11.0165 11.1715 11.1715 13.0512 13.0512 k = 0.1860 0.6381 0.4706 ( 2803 PWs) bands (ev): -30.2676 -30.2676 -11.6159 -11.6159 -11.2704 -11.2704 -11.1698 -11.1698 1.3001 1.3001 2.4315 2.4315 5.1955 5.1955 6.6378 6.6378 7.2895 7.2895 7.5280 7.5280 7.8742 7.8742 8.3374 8.3374 8.6735 8.6735 8.9784 8.9784 9.0783 9.0783 9.1599 9.1599 9.2509 9.2509 10.2670 10.2670 11.0166 11.0166 11.2437 11.2437 13.0069 13.0070 k = 0.1690 0.6341 0.4752 ( 2801 PWs) bands (ev): -30.2676 -30.2676 -11.6161 -11.6161 -11.2705 -11.2705 -11.1696 -11.1696 1.2888 1.2888 2.4556 2.4556 5.2209 5.2209 6.5668 6.5668 7.3294 7.3294 7.5184 7.5184 7.8849 7.8849 8.3196 8.3196 8.6884 8.6884 8.9843 8.9843 9.0696 9.0696 9.1597 9.1597 9.2493 9.2493 10.1945 10.1945 11.0164 11.0164 11.3178 11.3178 12.9545 12.9545 k = 0.1521 0.6301 0.4798 ( 2793 PWs) bands (ev): -30.2675 -30.2675 -11.6162 -11.6162 -11.2707 -11.2707 -11.1695 -11.1695 1.2779 1.2779 2.4781 2.4781 5.2515 5.2515 6.4943 6.4943 7.3677 7.3677 7.5095 7.5095 7.8951 7.8951 8.3006 8.3006 8.7033 8.7033 8.9862 8.9862 9.0647 9.0647 9.1596 9.1596 9.2504 9.2504 10.1265 10.1265 11.0161 11.0161 11.3935 11.3935 12.8955 12.8955 k = 0.1352 0.6260 0.4844 ( 2796 PWs) bands (ev): -30.2675 -30.2675 -11.6164 -11.6164 -11.2708 -11.2708 -11.1694 -11.1694 1.2676 1.2676 2.4986 2.4986 5.2870 5.2870 6.4209 6.4209 7.4040 7.4040 7.5012 7.5012 7.9046 7.9046 8.2807 8.2807 8.7182 8.7182 8.9831 8.9831 9.0641 9.0641 9.1588 9.1588 9.2545 9.2545 10.0632 10.0632 11.0155 11.0155 11.4702 11.4702 12.8312 12.8312 k = 0.1183 0.6220 0.4890 ( 2794 PWs) bands (ev): -30.2675 -30.2675 -11.6165 -11.6165 -11.2709 -11.2709 -11.1694 -11.1694 1.2582 1.2582 2.5171 2.5171 5.3269 5.3269 6.3470 6.3470 7.4380 7.4380 7.4939 7.4939 7.9133 7.9133 8.2607 8.2607 8.7331 8.7331 8.9756 8.9756 9.0672 9.0672 9.1571 9.1571 9.2620 9.2620 10.0048 10.0048 11.0149 11.0149 11.5476 11.5476 12.7632 12.7632 k = 0.1014 0.6180 0.4935 ( 2792 PWs) bands (ev): -30.2675 -30.2675 -11.6166 -11.6166 -11.2710 -11.2710 -11.1693 -11.1693 1.2498 1.2498 2.5332 2.5332 5.3706 5.3706 6.2735 6.2735 7.4693 7.4693 7.4875 7.4875 7.9210 7.9210 8.2412 8.2412 8.7477 8.7477 8.9654 8.9654 9.0721 9.0721 9.1543 9.1543 9.2724 9.2724 9.9516 9.9516 11.0142 11.0142 11.6252 11.6252 12.6925 12.6925 k = 0.0845 0.6140 0.4981 ( 2793 PWs) bands (ev): -30.2675 -30.2675 -11.6167 -11.6167 -11.2711 -11.2711 -11.1692 -11.1692 1.2425 1.2425 2.5470 2.5470 5.4175 5.4175 6.2013 6.2013 7.4815 7.4815 7.4980 7.4980 7.9277 7.9277 8.2227 8.2227 8.7619 8.7619 8.9539 8.9539 9.0778 9.0778 9.1506 9.1506 9.2849 9.2849 9.9042 9.9042 11.0135 11.0135 11.7022 11.7022 12.6205 12.6205 k = 0.0676 0.6099 0.5027 ( 2793 PWs) bands (ev): -30.2675 -30.2675 -11.6168 -11.6168 -11.2712 -11.2712 -11.1692 -11.1692 1.2364 1.2364 2.5583 2.5583 5.4662 5.4662 6.1317 6.1317 7.4771 7.4771 7.5223 7.5223 7.9333 7.9333 8.2060 8.2060 8.7753 8.7753 8.9421 8.9421 9.0835 9.0835 9.1465 9.1465 9.2984 9.2984 9.8631 9.8631 11.0128 11.0128 11.7775 11.7775 12.5488 12.5488 k = 0.0507 0.6059 0.5073 ( 2795 PWs) bands (ev): -30.2675 -30.2675 -11.6168 -11.6168 -11.2712 -11.2712 -11.1691 -11.1691 1.2316 1.2316 2.5671 2.5671 5.5146 5.5146 6.0669 6.0669 7.4735 7.4735 7.5423 7.5423 7.9377 7.9377 8.1919 8.1919 8.7875 8.7875 8.9309 8.9309 9.0888 9.0888 9.1422 9.1422 9.3114 9.3114 9.8292 9.8292 11.0122 11.0122 11.8489 11.8489 12.4799 12.4799 k = 0.0338 0.6019 0.5119 ( 2794 PWs) bands (ev): -30.2675 -30.2675 -11.6169 -11.6169 -11.2713 -11.2713 -11.1691 -11.1691 1.2282 1.2282 2.5734 2.5734 5.5590 5.5590 6.0108 6.0108 7.4709 7.4709 7.5572 7.5572 7.9410 7.9410 8.1811 8.1811 8.7977 8.7977 8.9214 8.9214 9.0933 9.0933 9.1384 9.1384 9.3222 9.3222 9.8037 9.8037 11.0118 11.0118 11.9124 11.9124 12.4181 12.4181 k = 0.0169 0.5979 0.5165 ( 2790 PWs) bands (ev): -30.2674 -30.2674 -11.6169 -11.6169 -11.2713 -11.2713 -11.1691 -11.1691 1.2261 1.2261 2.5772 2.5772 5.5925 5.5925 5.9702 5.9702 7.4694 7.4694 7.5665 7.5665 7.9429 7.9429 8.1744 8.1744 8.8047 8.8047 8.9147 8.9147 9.0965 9.0965 9.1356 9.1356 9.3296 9.3296 9.7877 9.7877 11.0116 11.0116 11.9599 11.9599 12.3715 12.3715 k = 0.0000 0.5939 0.5210 ( 2794 PWs) bands (ev): -30.2675 -30.2675 -11.6169 -11.6169 -11.2713 -11.2713 -11.1691 -11.1691 1.2254 1.2254 2.5785 2.5785 5.6056 5.6056 5.9548 5.9548 7.4689 7.4689 7.5696 7.5696 7.9436 7.9436 8.1720 8.1720 8.8072 8.8072 8.9123 8.9123 9.0976 9.0976 9.1345 9.1345 9.3322 9.3322 9.7822 9.7822 11.0114 11.0114 11.9784 11.9784 12.3532 12.3532 k = 0.0000 0.5939 0.5210 ( 2794 PWs) bands (ev): -30.2675 -30.2675 -11.6169 -11.6169 -11.2713 -11.2713 -11.1691 -11.1691 1.2254 1.2254 2.5785 2.5785 5.6056 5.6056 5.9548 5.9548 7.4689 7.4689 7.5696 7.5696 7.9436 7.9436 8.1720 8.1720 8.8072 8.8072 8.9123 8.9123 9.0976 9.0976 9.1345 9.1345 9.3322 9.3322 9.7822 9.7822 11.0114 11.0114 11.9784 11.9784 12.3532 12.3532 k = 0.0063 0.5824 0.5341 ( 2798 PWs) bands (ev): -30.2674 -30.2674 -11.6169 -11.6169 -11.2714 -11.2714 -11.1691 -11.1691 1.2259 1.2259 2.5796 2.5796 5.6062 5.6062 5.9549 5.9549 7.4594 7.4594 7.5788 7.5788 7.9426 7.9426 8.1724 8.1724 8.8046 8.8046 8.9096 8.9096 9.0995 9.0995 9.1378 9.1378 9.3308 9.3308 9.7825 9.7825 11.0071 11.0071 11.9793 11.9793 12.3531 12.3531 k = 0.0125 0.5710 0.5471 ( 2798 PWs) bands (ev): -30.2674 -30.2674 -11.6170 -11.6170 -11.2715 -11.2715 -11.1692 -11.1692 1.2274 1.2274 2.5830 2.5830 5.6082 5.6082 5.9551 5.9551 7.4370 7.4370 7.5999 7.5999 7.9398 7.9398 8.1737 8.1737 8.7973 8.7973 8.9020 8.9020 9.1054 9.1054 9.1470 9.1470 9.3267 9.3267 9.7834 9.7834 10.9943 10.9943 11.9818 11.9818 12.3527 12.3527 k = 0.0187 0.5596 0.5601 ( 2800 PWs) bands (ev): -30.2674 -30.2674 -11.6171 -11.6171 -11.2717 -11.2717 -11.1694 -11.1694 1.2298 1.2298 2.5888 2.5888 5.6114 5.6114 5.9555 5.9555 7.4094 7.4094 7.6257 7.6257 7.9352 7.9352 8.1758 8.1758 8.7858 8.7858 8.8904 8.8904 9.1152 9.1152 9.1604 9.1604 9.3199 9.3199 9.7848 9.7848 10.9738 10.9738 11.9851 11.9851 12.3517 12.3517 k = 0.0250 0.5481 0.5731 ( 2802 PWs) bands (ev): -30.2673 -30.2673 -11.6172 -11.6172 -11.2721 -11.2721 -11.1696 -11.1696 1.2333 1.2333 2.5967 2.5967 5.6158 5.6158 5.9559 5.9559 7.3798 7.3798 7.6528 7.6528 7.9288 7.9288 8.1784 8.1784 8.7714 8.7714 8.8757 8.8757 9.1281 9.1281 9.1767 9.1767 9.3108 9.3108 9.7868 9.7868 10.9465 10.9465 11.9881 11.9881 12.3496 12.3496 k = 0.0312 0.5367 0.5862 ( 2800 PWs) bands (ev): -30.2673 -30.2673 -11.6173 -11.6173 -11.2725 -11.2725 -11.1698 -11.1698 1.2378 1.2378 2.6070 2.6070 5.6214 5.6214 5.9563 5.9563 7.3494 7.3494 7.6801 7.6801 7.9210 7.9210 8.1817 8.1817 8.7549 8.7549 8.8590 8.8590 9.1430 9.1430 9.1946 9.1946 9.2996 9.2996 9.7892 9.7892 10.9137 10.9137 11.9896 11.9896 12.3459 12.3459 k = 0.0375 0.5253 0.5992 ( 2798 PWs) bands (ev): -30.2672 -30.2672 -11.6175 -11.6175 -11.2731 -11.2731 -11.1700 -11.1700 1.2432 1.2432 2.6194 2.6194 5.6280 5.6280 5.9566 5.9566 7.3190 7.3190 7.7068 7.7068 7.9117 7.9117 8.1853 8.1853 8.7370 8.7370 8.8411 8.8411 9.1586 9.1586 9.2134 9.2134 9.2872 9.2872 9.7921 9.7921 10.8764 10.8764 11.9884 11.9884 12.3393 12.3393 k = 0.0437 0.5139 0.6122 ( 2800 PWs) bands (ev): -30.2671 -30.2671 -11.6177 -11.6177 -11.2737 -11.2737 -11.1704 -11.1704 1.2495 1.2495 2.6341 2.6341 5.6356 5.6356 5.9566 5.9566 7.2890 7.2890 7.7328 7.7328 7.9013 7.9013 8.1891 8.1891 8.7184 8.7184 8.8227 8.8227 9.1726 9.1726 9.2323 9.2323 9.2753 9.2753 9.7954 9.7954 10.8358 10.8358 11.9836 11.9836 12.3283 12.3283 k = 0.0500 0.5024 0.6252 ( 2804 PWs) bands (ev): -30.2670 -30.2670 -11.6180 -11.6180 -11.2744 -11.2744 -11.1707 -11.1707 1.2567 1.2567 2.6509 2.6509 5.6441 5.6441 5.9563 5.9563 7.2598 7.2598 7.7575 7.7575 7.8898 7.8898 8.1929 8.1929 8.6994 8.6994 8.8043 8.8043 9.1812 9.1812 9.2502 9.2502 9.2682 9.2682 9.7989 9.7989 10.7929 10.7929 11.9745 11.9745 12.3110 12.3110 k = 0.0563 0.4910 0.6383 ( 2810 PWs) bands (ev): -30.2669 -30.2669 -11.6183 -11.6183 -11.2752 -11.2752 -11.1711 -11.1711 1.2648 1.2648 2.6699 2.6699 5.6532 5.6532 5.9553 5.9553 7.2317 7.2317 7.7807 7.7807 7.8778 7.8778 8.1965 8.1965 8.6805 8.6805 8.7862 8.7862 9.1791 9.1791 9.2630 9.2630 9.2747 9.2747 9.8026 9.8026 10.7484 10.7484 11.9605 11.9605 12.2851 12.2851 k = 0.0625 0.4796 0.6513 ( 2810 PWs) bands (ev): -30.2667 -30.2667 -11.6186 -11.6186 -11.2761 -11.2761 -11.1715 -11.1715 1.2737 1.2737 2.6910 2.6910 5.6630 5.6630 5.9536 5.9536 7.2050 7.2050 7.8017 7.8017 7.8659 7.8659 8.1999 8.1999 8.6619 8.6619 8.7689 8.7689 9.1656 9.1656 9.2748 9.2748 9.2911 9.2911 9.8065 9.8065 10.7031 10.7031 11.9417 11.9417 12.2488 12.2488 k = 0.0688 0.4681 0.6643 ( 2808 PWs) bands (ev): -30.2666 -30.2666 -11.6190 -11.6190 -11.2771 -11.2771 -11.1718 -11.1718 1.2835 1.2835 2.7141 2.7141 5.6731 5.6731 5.9509 5.9509 7.1801 7.1801 7.8179 7.8179 7.8567 7.8567 8.2027 8.2027 8.6438 8.6438 8.7525 8.7525 9.1450 9.1450 9.2903 9.2903 9.3083 9.3083 9.8104 9.8104 10.6575 10.6575 11.9179 11.9179 12.2012 12.2012 k = 0.0750 0.4567 0.6774 ( 2812 PWs) bands (ev): -30.2664 -30.2664 -11.6194 -11.6194 -11.2782 -11.2782 -11.1722 -11.1722 1.2939 1.2939 2.7392 2.7392 5.6833 5.6833 5.9471 5.9471 7.1572 7.1572 7.8212 7.8212 7.8584 7.8584 8.2048 8.2048 8.6264 8.6264 8.7372 8.7372 9.1204 9.1204 9.3072 9.3072 9.3252 9.3252 9.8143 9.8143 10.6118 10.6118 11.8897 11.8897 12.1433 12.1433 k = 0.0813 0.4453 0.6904 ( 2814 PWs) bands (ev): -30.2662 -30.2662 -11.6198 -11.6198 -11.2794 -11.2794 -11.1726 -11.1726 1.3051 1.3051 2.7663 2.7663 5.6936 5.6936 5.9419 5.9419 7.1367 7.1367 7.8117 7.8117 7.8709 7.8709 8.2061 8.2061 8.6098 8.6098 8.7233 8.7233 9.0934 9.0934 9.3242 9.3242 9.3416 9.3416 9.8181 9.8181 10.5666 10.5666 11.8573 11.8573 12.0775 12.0775 k = 0.0875 0.4339 0.7034 ( 2816 PWs) bands (ev): -30.2661 -30.2661 -11.6203 -11.6203 -11.2806 -11.2806 -11.1729 -11.1729 1.3169 1.3169 2.7952 2.7952 5.7035 5.7035 5.9351 5.9351 7.1188 7.1188 7.7984 7.7984 7.8854 7.8854 8.2063 8.2063 8.5942 8.5942 8.7109 8.7109 9.0649 9.0649 9.3401 9.3401 9.3578 9.3578 9.8216 9.8216 10.5219 10.5219 11.8214 11.8214 12.0067 12.0067 k = 0.0938 0.4224 0.7164 ( 2814 PWs) bands (ev): -30.2659 -30.2659 -11.6208 -11.6208 -11.2818 -11.2818 -11.1732 -11.1732 1.3294 1.3294 2.8259 2.8259 5.7130 5.7130 5.9266 5.9266 7.1039 7.1039 7.7843 7.7843 7.8990 7.8990 8.2055 8.2055 8.5796 8.5796 8.6999 8.6999 9.0354 9.0354 9.3544 9.3544 9.3738 9.3738 9.8248 9.8248 10.4779 10.4779 11.7824 11.7824 11.9337 11.9337 k = 0.1000 0.4110 0.7295 ( 2812 PWs) bands (ev): -30.2657 -30.2657 -11.6214 -11.6214 -11.2832 -11.2832 -11.1735 -11.1735 1.3423 1.3423 2.8583 2.8583 5.7216 5.7216 5.9163 5.9163 7.0920 7.0920 7.7702 7.7702 7.9110 7.9110 8.2035 8.2035 8.5661 8.5661 8.6906 8.6906 9.0056 9.0056 9.3669 9.3669 9.3896 9.3896 9.8276 9.8276 10.4347 10.4347 11.7411 11.7411 11.8607 11.8607 k = 0.1062 0.3996 0.7425 ( 2804 PWs) bands (ev): -30.2655 -30.2655 -11.6219 -11.6219 -11.2845 -11.2845 -11.1738 -11.1738 1.3557 1.3557 2.8922 2.8922 5.7293 5.7293 5.9042 5.9042 7.0835 7.0835 7.7565 7.7565 7.9212 7.9212 8.2002 8.2002 8.5538 8.5538 8.6829 8.6829 8.9757 8.9757 9.3776 9.3776 9.4050 9.4050 9.8299 9.8299 10.3922 10.3922 11.6979 11.6979 11.7893 11.7893 k = 0.1125 0.3881 0.7555 ( 2808 PWs) bands (ev): -30.2653 -30.2653 -11.6226 -11.6226 -11.2859 -11.2859 -11.1740 -11.1740 1.3695 1.3695 2.9277 2.9277 5.7356 5.7356 5.8901 5.8901 7.0782 7.0782 7.7434 7.7434 7.9295 7.9295 8.1956 8.1956 8.5425 8.5425 8.6765 8.6765 8.9460 8.9460 9.3867 9.3867 9.4196 9.4196 9.8316 9.8316 10.3505 10.3505 11.6533 11.6533 11.7208 11.7208 k = 0.1187 0.3767 0.7685 ( 2806 PWs) bands (ev): -30.2651 -30.2651 -11.6232 -11.6232 -11.2874 -11.2874 -11.1742 -11.1742 1.3836 1.3836 2.9646 2.9646 5.7404 5.7404 5.8741 5.8741 7.0764 7.0764 7.7314 7.7314 7.9358 7.9358 8.1897 8.1897 8.5324 8.5324 8.6715 8.6715 8.9169 8.9169 9.3944 9.3944 9.4333 9.4333 9.8327 9.8327 10.3094 10.3094 11.6076 11.6076 11.6564 11.6564 k = 0.1250 0.3653 0.7816 ( 2804 PWs) bands (ev): -30.2649 -30.2649 -11.6239 -11.6239 -11.2888 -11.2888 -11.1744 -11.1744 1.3980 1.3980 3.0026 3.0026 5.7434 5.7434 5.8564 5.8564 7.0779 7.0779 7.7206 7.7206 7.9401 7.9401 8.1825 8.1825 8.5233 8.5233 8.6676 8.6676 8.8887 8.8887 9.4009 9.4009 9.4460 9.4460 9.8331 9.8331 10.2690 10.2690 11.5608 11.5608 11.5970 11.5970 k = 0.1313 0.3539 0.7946 ( 2804 PWs) bands (ev): -30.2647 -30.2647 -11.6246 -11.6246 -11.2902 -11.2902 -11.1746 -11.1746 1.4125 1.4125 3.0418 3.0418 5.7444 5.7444 5.8371 5.8371 7.0826 7.0826 7.7113 7.7113 7.9425 7.9425 8.1743 8.1743 8.5152 8.5152 8.6647 8.6647 8.8616 8.8616 9.4064 9.4064 9.4574 9.4574 9.8327 9.8327 10.2292 10.2292 11.5131 11.5131 11.5434 11.5434 k = 0.1375 0.3424 0.8076 ( 2812 PWs) bands (ev): -30.2645 -30.2645 -11.6253 -11.6253 -11.2917 -11.2917 -11.1747 -11.1747 1.4271 1.4271 3.0819 3.0819 5.7431 5.7431 5.8165 5.8165 7.0904 7.0904 7.7036 7.7036 7.9431 7.9431 8.1649 8.1649 8.5078 8.5078 8.6625 8.6625 8.8359 8.8359 9.4111 9.4111 9.4677 9.4677 9.8314 9.8314 10.1900 10.1900 11.4654 11.4654 11.4954 11.4954 k = 0.1437 0.3310 0.8206 ( 2816 PWs) bands (ev): -30.2643 -30.2643 -11.6261 -11.6261 -11.2932 -11.2932 -11.1748 -11.1748 1.4416 1.4416 3.1227 3.1227 5.7396 5.7396 5.7948 5.7948 7.1011 7.1011 7.6978 7.6978 7.9419 7.9419 8.1546 8.1546 8.5011 8.5011 8.6607 8.6607 8.8117 8.8117 9.4152 9.4152 9.4768 9.4768 9.8293 9.8293 10.1513 10.1513 11.4196 11.4196 11.4516 11.4516 k = 0.1500 0.3196 0.8337 ( 2814 PWs) bands (ev): -30.2641 -30.2641 -11.6268 -11.6268 -11.2946 -11.2946 -11.1749 -11.1749 1.4561 1.4561 3.1640 3.1640 5.7336 5.7336 5.7722 5.7722 7.1144 7.1144 7.6940 7.6940 7.9390 7.9390 8.1435 8.1435 8.4951 8.4951 8.6593 8.6593 8.7894 8.7894 9.4190 9.4190 9.4847 9.4847 9.8263 9.8263 10.1132 10.1132 11.3769 11.3769 11.4111 11.4111 k = 0.1562 0.3081 0.8467 ( 2816 PWs) bands (ev): -30.2639 -30.2639 -11.6276 -11.6276 -11.2959 -11.2959 -11.1749 -11.1749 1.4703 1.4703 3.2057 3.2057 5.7252 5.7252 5.7492 5.7492 7.1301 7.1301 7.6923 7.6923 7.9347 7.9347 8.1318 8.1318 8.4894 8.4894 8.6580 8.6580 8.7688 8.7688 9.4227 9.4227 9.4914 9.4914 9.8224 9.8224 10.0756 10.0756 11.3378 11.3378 11.3733 11.3733 k = 0.1625 0.2967 0.8597 ( 2816 PWs) bands (ev): -30.2637 -30.2637 -11.6283 -11.6283 -11.2973 -11.2973 -11.1749 -11.1749 1.4842 1.4842 3.2474 3.2474 5.7144 5.7144 5.7260 5.7260 7.1478 7.1478 7.6927 7.6927 7.9290 7.9290 8.1193 8.1193 8.4842 8.4842 8.6566 8.6566 8.7502 8.7502 9.4265 9.4265 9.4971 9.4971 9.8175 9.8175 10.0388 10.0388 11.3027 11.3027 11.3383 11.3383 k = 0.1688 0.2853 0.8727 ( 2812 PWs) bands (ev): -30.2636 -30.2636 -11.6291 -11.6291 -11.2985 -11.2985 -11.1749 -11.1749 1.4977 1.4977 3.2888 3.2888 5.7001 5.7001 5.7042 5.7042 7.1671 7.1671 7.6952 7.6952 7.9220 7.9220 8.1064 8.1064 8.4793 8.4793 8.6550 8.6550 8.7335 8.7335 9.4305 9.4305 9.5018 9.5018 9.8118 9.8118 10.0028 10.0028 11.2714 11.2714 11.3061 11.3061 k = 0.1750 0.2739 0.8858 ( 2814 PWs) bands (ev): -30.2634 -30.2634 -11.6298 -11.6298 -11.2997 -11.2997 -11.1749 -11.1749 1.5108 1.5108 3.3298 3.3298 5.6790 5.6790 5.6877 5.6877 7.1878 7.1878 7.6998 7.6998 7.9141 7.9141 8.0931 8.0931 8.4747 8.4747 8.6530 8.6530 8.7187 8.7187 9.4350 9.4350 9.5055 9.5055 9.8052 9.8052 9.9678 9.9678 11.2437 11.2437 11.2766 11.2766 k = 0.1812 0.2624 0.8988 ( 2816 PWs) bands (ev): -30.2632 -30.2632 -11.6305 -11.6305 -11.3009 -11.3009 -11.1748 -11.1748 1.5232 1.5232 3.3698 3.3698 5.6571 5.6571 5.6710 5.6710 7.2095 7.2095 7.7064 7.7064 7.9052 7.9052 8.0794 8.0794 8.4705 8.4705 8.6505 8.6505 8.7057 8.7057 9.4400 9.4400 9.5084 9.5084 9.7977 9.7977 9.9340 9.9340 11.2194 11.2194 11.2499 11.2499 k = 0.1875 0.2510 0.9118 ( 2820 PWs) bands (ev): -30.2631 -30.2631 -11.6312 -11.6312 -11.3019 -11.3019 -11.1748 -11.1748 1.5349 1.5349 3.4086 3.4086 5.6359 5.6359 5.6533 5.6533 7.2318 7.2318 7.7146 7.7146 7.8957 7.8957 8.0654 8.0654 8.4667 8.4667 8.6476 8.6476 8.6944 8.6944 9.4456 9.4456 9.5105 9.5105 9.7895 9.7895 9.9018 9.9018 11.1983 11.1983 11.2260 11.2260 k = 0.1938 0.2396 0.9248 ( 2828 PWs) bands (ev): -30.2630 -30.2630 -11.6318 -11.6318 -11.3029 -11.3029 -11.1747 -11.1747 1.5459 1.5459 3.4457 3.4457 5.6159 5.6159 5.6348 5.6348 7.2542 7.2542 7.7245 7.7245 7.8856 7.8856 8.0512 8.0512 8.4634 8.4634 8.6443 8.6443 8.6847 8.6847 9.4517 9.4517 9.5120 9.5120 9.7807 9.7807 9.8714 9.8714 11.1801 11.1801 11.2047 11.2047 k = 0.2000 0.2281 0.9379 ( 2824 PWs) bands (ev): -30.2628 -30.2628 -11.6324 -11.6324 -11.3038 -11.3038 -11.1747 -11.1747 1.5559 1.5559 3.4808 3.4808 5.5973 5.5973 5.6161 5.6161 7.2763 7.2763 7.7357 7.7357 7.8753 7.8753 8.0369 8.0369 8.4606 8.4606 8.6406 8.6406 8.6766 8.6766 9.4583 9.4583 9.5130 9.5130 9.7715 9.7715 9.8432 9.8432 11.1646 11.1646 11.1861 11.1861 k = 0.2062 0.2167 0.9509 ( 2820 PWs) bands (ev): -30.2627 -30.2627 -11.6329 -11.6329 -11.3046 -11.3046 -11.1746 -11.1746 1.5650 1.5650 3.5133 3.5133 5.5804 5.5804 5.5977 5.5977 7.2978 7.2978 7.7479 7.7479 7.8650 7.8650 8.0226 8.0226 8.4583 8.4583 8.6366 8.6366 8.6698 8.6698 9.4653 9.4653 9.5136 9.5136 9.7620 9.7620 9.8175 9.8175 11.1515 11.1515 11.1700 11.1700 k = 0.2125 0.2053 0.9639 ( 2824 PWs) bands (ev): -30.2626 -30.2626 -11.6334 -11.6334 -11.3053 -11.3053 -11.1746 -11.1746 1.5731 1.5731 3.5427 3.5427 5.5653 5.5653 5.5801 5.5801 7.3180 7.3180 7.7607 7.7607 7.8549 7.8549 8.0084 8.0084 8.4566 8.4566 8.6325 8.6325 8.6641 8.6641 9.4725 9.4725 9.5138 9.5138 9.7525 9.7525 9.7945 9.7945 11.1407 11.1407 11.1564 11.1564 k = 0.2188 0.1939 0.9770 ( 2830 PWs) bands (ev): -30.2625 -30.2625 -11.6338 -11.6338 -11.3059 -11.3059 -11.1745 -11.1745 1.5800 1.5800 3.5687 3.5687 5.5521 5.5521 5.5640 5.5640 7.3365 7.3365 7.7737 7.7737 7.8455 7.8455 7.9945 7.9945 8.4554 8.4554 8.6285 8.6285 8.6595 8.6595 9.4796 9.4796 9.5137 9.5137 9.7433 9.7433 9.7746 9.7746 11.1318 11.1318 11.1450 11.1450 k = 0.2250 0.1824 0.9900 ( 2832 PWs) bands (ev): -30.2625 -30.2625 -11.6342 -11.6342 -11.3064 -11.3064 -11.1745 -11.1745 1.5858 1.5858 3.5907 3.5907 5.5411 5.5411 5.5500 5.5500 7.3527 7.3527 7.7863 7.7863 7.8371 7.8371 7.9813 7.9813 8.4546 8.4546 8.6248 8.6248 8.6559 8.6559 9.4863 9.4863 9.5134 9.5134 9.7350 9.7350 9.7580 9.7580 11.1248 11.1248 11.1359 11.1359 k = 0.2313 0.1710 1.0030 ( 2836 PWs) bands (ev): -30.2624 -30.2624 -11.6345 -11.6345 -11.3068 -11.3068 -11.1745 -11.1745 1.5904 1.5904 3.6083 3.6083 5.5322 5.5322 5.5387 5.5387 7.3660 7.3660 7.7976 7.7976 7.8303 7.8303 7.9695 7.9695 8.4541 8.4541 8.6217 8.6217 8.6530 8.6530 9.4924 9.4924 9.5127 9.5127 9.7281 9.7281 9.7446 9.7446 11.1196 11.1196 11.1289 11.1289 k = 0.2375 0.1596 1.0160 ( 2836 PWs) bands (ev): -30.2624 -30.2624 -11.6347 -11.6347 -11.3070 -11.3070 -11.1745 -11.1745 1.5936 1.5936 3.6212 3.6212 5.5256 5.5256 5.5305 5.5305 7.3760 7.3760 7.8063 7.8063 7.8260 7.8260 7.9597 7.9597 8.4540 8.4540 8.6193 8.6193 8.6510 8.6510 9.4976 9.4976 9.5118 9.5118 9.7231 9.7231 9.7345 9.7345 11.1159 11.1159 11.1240 11.1240 k = 0.2437 0.1481 1.0291 ( 2840 PWs) bands (ev): -30.2624 -30.2624 -11.6348 -11.6348 -11.3072 -11.3072 -11.1744 -11.1744 1.5956 1.5956 3.6290 3.6290 5.5212 5.5212 5.5257 5.5257 7.3822 7.3822 7.8106 7.8106 7.8248 7.8248 7.9530 7.9530 8.4539 8.4539 8.6178 8.6178 8.6498 8.6498 9.5014 9.5014 9.5107 9.5107 9.7205 9.7205 9.7279 9.7279 11.1137 11.1137 11.1210 11.1210 k = 0.2500 0.1367 1.0421 ( 2840 PWs) bands (ev): -30.2624 -30.2624 -11.6348 -11.6348 -11.3073 -11.3073 -11.1744 -11.1744 1.5963 1.5963 3.6316 3.6316 5.5197 5.5197 5.5242 5.5242 7.3843 7.3843 7.8115 7.8115 7.8252 7.8252 7.9506 7.9506 8.4539 8.4539 8.6173 8.6173 8.6494 8.6494 9.5029 9.5029 9.5100 9.5100 9.7199 9.7199 9.7254 9.7254 11.1130 11.1130 11.1200 11.1200 k = 0.2500 0.1367 1.0421 ( 2840 PWs) bands (ev): -30.2624 -30.2624 -11.6348 -11.6348 -11.3073 -11.3073 -11.1744 -11.1744 1.5963 1.5963 3.6316 3.6316 5.5197 5.5197 5.5242 5.5242 7.3843 7.3843 7.8115 7.8115 7.8252 7.8252 7.9506 7.9506 8.4539 8.4539 8.6173 8.6173 8.6494 8.6494 9.5029 9.5029 9.5100 9.5100 9.7199 9.7199 9.7254 9.7254 11.1130 11.1130 11.1200 11.1200 k = 0.2639 0.1443 1.0334 ( 2840 PWs) bands (ev): -30.2624 -30.2624 -11.6348 -11.6348 -11.3072 -11.3072 -11.1744 -11.1744 1.5961 1.5961 3.6311 3.6311 5.5102 5.5102 5.5347 5.5347 7.3831 7.3831 7.7831 7.7831 7.8536 7.8536 7.9520 7.9520 8.4537 8.4537 8.6153 8.6153 8.6511 8.6511 9.4938 9.4938 9.5194 9.5194 9.7196 9.7196 9.7265 9.7265 11.1064 11.1064 11.1266 11.1266 k = 0.2778 0.1519 1.0248 ( 2834 PWs) bands (ev): -30.2624 -30.2624 -11.6348 -11.6348 -11.3072 -11.3072 -11.1744 -11.1744 1.5958 1.5958 3.6292 3.6292 5.4997 5.4997 5.5484 5.5484 7.3793 7.3793 7.7493 7.7493 7.8875 7.8875 7.9558 7.9558 8.4534 8.4534 8.6098 8.6098 8.6555 8.6555 9.4833 9.4833 9.5307 9.5307 9.7190 9.7190 9.7301 9.7301 11.0975 11.0975 11.1353 11.1353 k = 0.2917 0.1595 1.0161 ( 2834 PWs) bands (ev): -30.2624 -30.2624 -11.6347 -11.6347 -11.3071 -11.3071 -11.1744 -11.1744 1.5952 1.5952 3.6258 3.6258 5.4901 5.4901 5.5635 5.5635 7.3728 7.3728 7.7161 7.7161 7.9207 7.9207 7.9623 7.9623 8.4528 8.4528 8.6024 8.6024 8.6610 8.6610 9.4740 9.4740 9.5405 9.5405 9.7182 9.7182 9.7367 9.7367 11.0882 11.0882 11.1445 11.1445 k = 0.3056 0.1671 1.0075 ( 2832 PWs) bands (ev): -30.2624 -30.2624 -11.6347 -11.6347 -11.3070 -11.3070 -11.1744 -11.1744 1.5946 1.5946 3.6207 3.6207 5.4816 5.4816 5.5802 5.5802 7.3635 7.3635 7.6842 7.6842 7.9506 7.9506 7.9736 7.9736 8.4520 8.4520 8.5938 8.5938 8.6667 8.6667 9.4663 9.4663 9.5480 9.5480 9.7172 9.7172 9.7467 9.7467 11.0785 11.0785 11.1540 11.1540 k = 0.3194 0.1747 0.9988 ( 2831 PWs) bands (ev): -30.2624 -30.2624 -11.6346 -11.6346 -11.3069 -11.3069 -11.1744 -11.1744 1.5939 1.5939 3.6136 3.6136 5.4742 5.4742 5.5985 5.5985 7.3512 7.3512 7.6539 7.6539 7.9696 7.9696 7.9968 7.9968 8.4510 8.4510 8.5843 8.5843 8.6721 8.6721 9.4606 9.4606 9.5527 9.5527 9.7163 9.7163 9.7607 9.7607 11.0688 11.0688 11.1637 11.1637 k = 0.3333 0.1823 0.9901 ( 2833 PWs) bands (ev): -30.2624 -30.2624 -11.6345 -11.6345 -11.3068 -11.3068 -11.1745 -11.1745 1.5933 1.5933 3.6044 3.6044 5.4680 5.4680 5.6186 5.6186 7.3361 7.3361 7.6257 7.6257 7.9817 7.9817 8.0274 8.0274 8.4499 8.4499 8.5742 8.5742 8.6768 8.6768 9.4569 9.4569 9.5547 9.5547 9.7154 9.7154 9.7786 9.7786 11.0588 11.0588 11.1735 11.1735 k = 0.3472 0.1899 0.9815 ( 2830 PWs) bands (ev): -30.2624 -30.2624 -11.6344 -11.6344 -11.3066 -11.3066 -11.1745 -11.1745 1.5928 1.5928 3.5930 3.5930 5.4630 5.4630 5.6405 5.6405 7.3181 7.3181 7.5998 7.5998 7.9931 7.9931 8.0588 8.0588 8.4485 8.4485 8.5637 8.5637 8.6808 8.6808 9.4553 9.4553 9.5540 9.5540 9.7144 9.7144 9.8002 9.8002 11.0489 11.0489 11.1835 11.1835 k = 0.3611 0.1975 0.9728 ( 2827 PWs) bands (ev): -30.2625 -30.2625 -11.6342 -11.6342 -11.3064 -11.3064 -11.1745 -11.1745 1.5923 1.5923 3.5795 3.5795 5.4592 5.4592 5.6641 5.6641 7.2975 7.2975 7.5766 7.5766 8.0048 8.0048 8.0897 8.0897 8.4469 8.4469 8.5525 8.5525 8.6841 8.6841 9.4558 9.4558 9.5511 9.5511 9.7134 9.7134 9.8249 9.8249 11.0391 11.0391 11.1936 11.1936 k = 0.3750 0.2051 0.9642 ( 2829 PWs) bands (ev): -30.2625 -30.2625 -11.6341 -11.6341 -11.3063 -11.3063 -11.1745 -11.1745 1.5921 1.5921 3.5637 3.5637 5.4567 5.4567 5.6893 5.6893 7.2747 7.2747 7.5559 7.5559 8.0168 8.0168 8.1197 8.1197 8.4450 8.4450 8.5410 8.5410 8.6863 8.6863 9.4586 9.4586 9.5466 9.5466 9.7125 9.7125 9.8521 9.8521 11.0295 11.0295 11.2037 11.2037 k = 0.3889 0.2127 0.9555 ( 2827 PWs) bands (ev): -30.2625 -30.2625 -11.6339 -11.6339 -11.3060 -11.3060 -11.1745 -11.1745 1.5920 1.5920 3.5458 3.5458 5.4555 5.4555 5.7160 5.7160 7.2502 7.2502 7.5378 7.5378 8.0291 8.0291 8.1485 8.1485 8.4429 8.4429 8.5290 8.5290 8.6877 8.6877 9.4634 9.4634 9.5407 9.5407 9.7115 9.7115 9.8814 9.8814 11.0202 11.0202 11.2139 11.2139 k = 0.4028 0.2203 0.9469 ( 2827 PWs) bands (ev): -30.2626 -30.2626 -11.6337 -11.6337 -11.3058 -11.3058 -11.1746 -11.1746 1.5921 1.5921 3.5257 3.5257 5.4556 5.4556 5.7439 5.7439 7.2243 7.2243 7.5222 7.5222 8.0414 8.0414 8.1758 8.1758 8.4406 8.4406 8.5169 8.5169 8.6881 8.6881 9.4702 9.4702 9.5342 9.5342 9.7105 9.7105 9.9122 9.9122 11.0115 11.0115 11.2240 11.2240 k = 0.4167 0.2279 0.9382 ( 2827 PWs) bands (ev): -30.2626 -30.2626 -11.6335 -11.6335 -11.3055 -11.3055 -11.1746 -11.1746 1.5923 1.5923 3.5038 3.5038 5.4570 5.4570 5.7727 5.7727 7.1978 7.1978 7.5090 7.5090 8.0536 8.0536 8.2013 8.2013 8.4380 8.4380 8.5048 8.5048 8.6876 8.6876 9.4784 9.4784 9.5277 9.5277 9.7095 9.7095 9.9439 9.9439 11.0033 11.0033 11.2343 11.2343 k = 0.4306 0.2355 0.9295 ( 2827 PWs) bands (ev): -30.2626 -30.2626 -11.6333 -11.6333 -11.3052 -11.3052 -11.1747 -11.1747 1.5926 1.5926 3.4801 3.4801 5.4599 5.4599 5.8021 5.8021 7.1711 7.1711 7.4980 7.4980 8.0655 8.0655 8.2245 8.2245 8.4351 8.4351 8.4931 8.4931 8.6863 8.6863 9.4865 9.4865 9.5227 9.5227 9.7086 9.7086 9.9760 9.9760 10.9960 10.9960 11.2446 11.2446 k = 0.4444 0.2431 0.9209 ( 2827 PWs) bands (ev): -30.2627 -30.2627 -11.6331 -11.6331 -11.3049 -11.3049 -11.1747 -11.1747 1.5930 1.5930 3.4549 3.4549 5.4641 5.4641 5.8317 5.8317 7.1446 7.1446 7.4892 7.4892 8.0770 8.0770 8.2450 8.2450 8.4320 8.4320 8.4826 8.4826 8.6842 8.6842 9.4908 9.4908 9.5233 9.5233 9.7076 9.7076 10.0081 10.0081 10.9896 10.9896 11.2551 11.2551 k = 0.4583 0.2506 0.9122 ( 2825 PWs) bands (ev): -30.2627 -30.2627 -11.6328 -11.6328 -11.3045 -11.3045 -11.1748 -11.1748 1.5934 1.5934 3.4285 3.4285 5.4697 5.4697 5.8610 5.8610 7.1189 7.1189 7.4826 7.4826 8.0879 8.0879 8.2616 8.2616 8.4288 8.4288 8.4740 8.4740 8.6814 8.6814 9.4881 9.4881 9.5322 9.5322 9.7067 9.7067 10.0396 10.0396 10.9844 10.9844 11.2658 11.2658 k = 0.4722 0.2582 0.9036 ( 2819 PWs) bands (ev): -30.2628 -30.2628 -11.6325 -11.6325 -11.3041 -11.3041 -11.1748 -11.1748 1.5937 1.5937 3.4011 3.4011 5.4768 5.4768 5.8896 5.8896 7.0944 7.0944 7.4782 7.4782 8.0981 8.0981 8.2733 8.2733 8.4258 8.4258 8.4684 8.4684 8.6781 8.6781 9.4817 9.4817 9.5467 9.5467 9.7058 9.7058 10.0702 10.0702 10.9805 10.9805 11.2769 11.2769 k = 0.4861 0.2658 0.8949 ( 2819 PWs) bands (ev): -30.2628 -30.2628 -11.6323 -11.6323 -11.3037 -11.3037 -11.1749 -11.1749 1.5939 1.5939 3.3730 3.3730 5.4853 5.4853 5.9169 5.9169 7.0712 7.0712 7.4761 7.4761 8.1072 8.1072 8.2785 8.2785 8.4234 8.4234 8.4667 8.4667 8.6743 8.6743 9.4740 9.4740 9.5638 9.5638 9.7049 9.7049 10.0994 10.0994 10.9780 10.9780 11.2884 11.2884 k = 0.5000 0.2734 0.8863 ( 2820 PWs) bands (ev): -30.2629 -30.2629 -11.6320 -11.6320 -11.3033 -11.3033 -11.1750 -11.1750 1.5937 1.5937 3.3445 3.3445 5.4953 5.4953 5.9424 5.9424 7.0497 7.0497 7.4764 7.4764 8.1152 8.1152 8.2765 8.2765 8.4221 8.4221 8.4696 8.4696 8.6702 8.6702 9.4661 9.4661 9.5825 9.5825 9.7040 9.7040 10.1267 10.1267 10.9772 10.9772 11.3006 11.3006 k = 0.5000 0.2734 0.8863 ( 2820 PWs) bands (ev): -30.2629 -30.2629 -11.6320 -11.6320 -11.3033 -11.3033 -11.1750 -11.1750 1.5937 1.5937 3.3445 3.3445 5.4953 5.4953 5.9424 5.9424 7.0497 7.0497 7.4764 7.4764 8.1152 8.1152 8.2765 8.2765 8.4221 8.4221 8.4696 8.4696 8.6702 8.6702 9.4661 9.4661 9.5825 9.5825 9.7040 9.7040 10.1267 10.1267 10.9772 10.9772 11.3006 11.3006 k = 0.5000 0.2734 0.8678 ( 2824 PWs) bands (ev): -30.2630 -30.2630 -11.6313 -11.6313 -11.3023 -11.3023 -11.1751 -11.1751 1.5927 1.5927 3.2820 3.2820 5.5194 5.5194 5.9956 5.9956 7.0054 7.0054 7.4792 7.4792 8.1316 8.1316 8.2641 8.2641 8.4199 8.4199 8.4818 8.4818 8.6607 8.6607 9.4501 9.4501 9.6259 9.6259 9.7021 9.7021 10.1833 10.1833 10.9773 10.9773 11.3292 11.3292 k = 0.5000 0.2734 0.8493 ( 2824 PWs) bands (ev): -30.2632 -30.2632 -11.6305 -11.6305 -11.3013 -11.3013 -11.1752 -11.1752 1.5913 1.5913 3.2163 3.2163 5.5461 5.5461 6.0508 6.0508 6.9602 6.9602 7.4813 7.4813 8.1487 8.1487 8.2506 8.2506 8.4167 8.4167 8.4956 8.4956 8.6503 8.6503 9.4365 9.4365 9.6735 9.6735 9.7001 9.7001 10.2417 10.2417 10.9772 10.9772 11.3620 11.3620 k = 0.5000 0.2734 0.8309 ( 2830 PWs) bands (ev): -30.2634 -30.2634 -11.6297 -11.6297 -11.3001 -11.3001 -11.1754 -11.1754 1.5894 1.5894 3.1483 3.1483 5.5754 5.5754 6.1070 6.1070 6.9146 6.9146 7.4830 7.4830 8.1660 8.1660 8.2365 8.2365 8.4127 8.4127 8.5111 8.5111 8.6390 8.6390 9.4255 9.4255 9.6975 9.6975 9.7250 9.7250 10.3016 10.3016 10.9773 10.9773 11.3991 11.3991 k = 0.5000 0.2734 0.8124 ( 2830 PWs) bands (ev): -30.2635 -30.2635 -11.6288 -11.6288 -11.2989 -11.2989 -11.1756 -11.1756 1.5868 1.5868 3.0783 3.0783 5.6072 5.6072 6.1638 6.1638 6.8690 6.8690 7.4845 7.4845 8.1814 8.1814 8.2239 8.2239 8.4078 8.4078 8.5280 8.5280 8.6269 8.6269 9.4172 9.4172 9.6952 9.6952 9.7797 9.7797 10.3633 10.3633 10.9775 10.9775 11.4406 11.4406 k = 0.5000 0.2734 0.7939 ( 2838 PWs) bands (ev): -30.2637 -30.2637 -11.6279 -11.6279 -11.2975 -11.2975 -11.1758 -11.1758 1.5835 1.5835 3.0070 3.0070 5.6415 5.6415 6.2207 6.2207 6.8237 6.8237 7.4859 7.4859 8.1851 8.1851 8.2224 8.2224 8.4022 8.4022 8.5463 8.5463 8.6140 8.6140 9.4115 9.4115 9.6927 9.6927 9.8375 9.8375 10.4265 10.4265 10.9776 10.9776 11.4867 11.4867 k = 0.5000 0.2734 0.7755 ( 2828 PWs) bands (ev): -30.2639 -30.2639 -11.6268 -11.6268 -11.2960 -11.2960 -11.1760 -11.1760 1.5794 1.5794 2.9347 2.9347 5.6784 5.6784 6.2773 6.2773 6.7790 6.7790 7.4874 7.4874 8.1723 8.1723 8.2373 8.2373 8.3959 8.3959 8.5660 8.5660 8.6004 8.6004 9.4086 9.4086 9.6901 9.6901 9.8982 9.8982 10.4913 10.4913 10.9777 10.9777 11.5378 11.5378 k = 0.5000 0.2734 0.7570 ( 2824 PWs) bands (ev): -30.2641 -30.2641 -11.6257 -11.6257 -11.2945 -11.2945 -11.1762 -11.1762 1.5744 1.5744 2.8618 2.8618 5.7176 5.7176 6.3331 6.3331 6.7351 6.7351 7.4893 7.4893 8.1538 8.1538 8.2577 8.2577 8.3889 8.3889 8.5854 8.5854 8.5877 8.5877 9.4080 9.4080 9.6874 9.6874 9.9617 9.9617 10.5577 10.5577 10.9779 10.9779 11.5937 11.5937 k = 0.5000 0.2734 0.7385 ( 2824 PWs) bands (ev): -30.2643 -30.2643 -11.6245 -11.6245 -11.2928 -11.2928 -11.1764 -11.1764 1.5684 1.5684 2.7886 2.7886 5.7592 5.7592 6.3879 6.3879 6.6924 6.6924 7.4916 7.4916 8.1332 8.1332 8.2797 8.2797 8.3815 8.3815 8.5714 8.5714 8.6091 8.6091 9.4099 9.4099 9.6847 9.6847 10.0277 10.0277 10.6256 10.6256 10.9780 10.9780 11.6546 11.6546 k = 0.5000 0.2734 0.7201 ( 2826 PWs) bands (ev): -30.2646 -30.2646 -11.6233 -11.6233 -11.2911 -11.2911 -11.1766 -11.1766 1.5613 1.5613 2.7153 2.7153 5.8032 5.8032 6.4414 6.4414 6.6511 6.6511 7.4946 7.4946 8.1113 8.1113 8.3018 8.3018 8.3744 8.3744 8.5562 8.5562 8.6323 8.6323 9.4140 9.4140 9.6821 9.6821 10.0960 10.0960 10.6950 10.6950 10.9782 10.9782 11.7205 11.7205 k = 0.5000 0.2734 0.7016 ( 2822 PWs) bands (ev): -30.2648 -30.2648 -11.6220 -11.6220 -11.2893 -11.2893 -11.1768 -11.1768 1.5530 1.5530 2.6423 2.6423 5.8494 5.8494 6.4934 6.4934 6.6113 6.6113 7.4985 7.4985 8.0884 8.0884 8.3211 8.3211 8.3706 8.3706 8.5406 8.5406 8.6566 8.6566 9.4202 9.4202 9.6795 9.6795 10.1665 10.1665 10.7660 10.7660 10.9783 10.9783 11.7914 11.7914 k = 0.5000 0.2734 0.6832 ( 2822 PWs) bands (ev): -30.2651 -30.2651 -11.6207 -11.6207 -11.2874 -11.2874 -11.1770 -11.1770 1.5435 1.5435 2.5697 2.5697 5.8979 5.8979 6.5436 6.5436 6.5734 6.5734 7.5033 7.5033 8.0648 8.0648 8.3293 8.3293 8.3781 8.3781 8.5248 8.5248 8.6819 8.6819 9.4285 9.4285 9.6770 9.6770 10.2389 10.2389 10.8384 10.8384 10.9786 10.9786 11.8672 11.8672 k = 0.5000 0.2734 0.6647 ( 2824 PWs) bands (ev): -30.2653 -30.2653 -11.6194 -11.6194 -11.2855 -11.2855 -11.1772 -11.1772 1.5328 1.5328 2.4978 2.4978 5.9486 5.9486 6.5364 6.5364 6.5929 6.5929 7.5092 7.5092 8.0406 8.0406 8.3246 8.3246 8.3983 8.3983 8.5092 8.5092 8.7080 8.7080 9.4385 9.4385 9.6746 9.6746 10.3132 10.3132 10.9119 10.9119 10.9791 10.9791 11.9478 11.9478 k = 0.5000 0.2734 0.6462 ( 2824 PWs) bands (ev): -30.2656 -30.2656 -11.6180 -11.6180 -11.2834 -11.2834 -11.1774 -11.1774 1.5207 1.5207 2.4266 2.4266 6.0014 6.0014 6.5019 6.5019 6.6398 6.6398 7.5165 7.5165 8.0159 8.0159 8.3143 8.3143 8.4227 8.4227 8.4952 8.4952 8.7350 8.7350 9.4505 9.4505 9.6726 9.6726 10.3892 10.3892 10.9735 10.9735 10.9932 10.9932 12.0328 12.0328 k = 0.5000 0.2734 0.6278 ( 2824 PWs) bands (ev): -30.2659 -30.2659 -11.6165 -11.6165 -11.2813 -11.2813 -11.1776 -11.1776 1.5073 1.5073 2.3564 2.3564 6.0563 6.0563 6.4692 6.4692 6.6849 6.6849 7.5253 7.5253 7.9909 7.9909 8.3018 8.3018 8.4420 8.4420 8.4887 8.4887 8.7625 8.7625 9.4638 9.4638 9.6709 9.6709 10.4665 10.4665 10.9772 10.9772 11.0665 11.0665 12.1222 12.1222 k = 0.5000 0.2734 0.6093 ( 2830 PWs) bands (ev): -30.2661 -30.2661 -11.6151 -11.6151 -11.2792 -11.2792 -11.1779 -11.1779 1.4926 1.4926 2.2873 2.2873 6.1131 6.1131 6.4384 6.4384 6.7282 6.7282 7.5356 7.5356 7.9655 7.9655 8.2880 8.2880 8.4412 8.4412 8.5039 8.5039 8.7906 8.7906 9.4786 9.4786 9.6696 9.6696 10.5451 10.5451 10.9775 10.9775 11.1448 11.1448 12.2152 12.2152 k = 0.5000 0.2734 0.5908 ( 2826 PWs) bands (ev): -30.2664 -30.2664 -11.6136 -11.6136 -11.2770 -11.2770 -11.1781 -11.1781 1.4766 1.4766 2.2194 2.2194 6.1719 6.1719 6.4095 6.4095 6.7698 6.7698 7.5477 7.5477 7.9402 7.9402 8.2734 8.2734 8.4279 8.4279 8.5335 8.5335 8.8189 8.8189 9.4947 9.4947 9.6688 9.6688 10.6246 10.6246 10.9776 10.9776 11.2248 11.2248 12.3115 12.3115 k = 0.5000 0.2734 0.5724 ( 2822 PWs) bands (ev): -30.2667 -30.2667 -11.6120 -11.6120 -11.2747 -11.2747 -11.1783 -11.1783 1.4593 1.4593 2.1528 2.1528 6.2326 6.2326 6.3824 6.3824 6.8095 6.8095 7.5615 7.5615 7.9148 7.9148 8.2580 8.2580 8.4113 8.4113 8.5675 8.5675 8.8475 8.8475 9.5119 9.5119 9.6688 9.6688 10.7045 10.7045 10.9778 10.9778 11.3064 11.3064 12.4101 12.4101 k = 0.5000 0.2734 0.5539 ( 2818 PWs) bands (ev): -30.2670 -30.2670 -11.6105 -11.6105 -11.2724 -11.2724 -11.1785 -11.1785 1.4408 1.4408 2.0876 2.0876 6.2951 6.2951 6.3572 6.3572 6.8476 6.8476 7.5773 7.5773 7.8896 7.8896 8.2421 8.2421 8.3937 8.3937 8.6039 8.6039 8.8760 8.8760 9.5299 9.5299 9.6698 9.6698 10.7842 10.7842 10.9784 10.9784 11.3894 11.3894 12.5098 12.5098 k = 0.5000 0.2734 0.5354 ( 2824 PWs) bands (ev): -30.2673 -30.2673 -11.6089 -11.6089 -11.2701 -11.2701 -11.1787 -11.1787 1.4211 1.4211 2.0239 2.0239 6.3336 6.3336 6.3593 6.3593 6.8839 6.8839 7.5949 7.5949 7.8644 7.8644 8.2256 8.2256 8.3756 8.3756 8.6421 8.6421 8.9040 8.9040 9.5486 9.5486 9.6718 9.6718 10.8619 10.8619 10.9806 10.9806 11.4740 11.4740 12.6089 12.6089 k = 0.5000 0.2734 0.5170 ( 2836 PWs) bands (ev): -30.2676 -30.2676 -11.6074 -11.6074 -11.2678 -11.2678 -11.1789 -11.1789 1.4003 1.4003 1.9618 1.9618 6.3117 6.3117 6.4252 6.4252 6.9187 6.9187 7.6146 7.6146 7.8395 7.8395 8.2086 8.2086 8.3572 8.3572 8.6821 8.6821 8.9314 8.9314 9.5678 9.5678 9.6754 9.6754 10.9299 10.9299 10.9914 10.9914 11.5600 11.5600 12.7052 12.7052 k = 0.5000 0.2734 0.4985 ( 2832 PWs) bands (ev): -30.2679 -30.2679 -11.6058 -11.6058 -11.2654 -11.2654 -11.1791 -11.1791 1.3785 1.3785 1.9014 1.9014 6.2913 6.2913 6.4926 6.4926 6.9519 6.9519 7.6362 7.6362 7.8149 7.8149 8.1916 8.1916 8.3388 8.3388 8.7238 8.7238 8.9578 8.9578 9.5874 9.5874 9.6807 9.6807 10.9590 10.9590 11.0395 11.0395 11.6474 11.6474 12.7955 12.7955 k = 0.5000 0.2734 0.4801 ( 2832 PWs) bands (ev): -30.2682 -30.2682 -11.6042 -11.6042 -11.2631 -11.2631 -11.1792 -11.1792 1.3559 1.3559 1.8427 1.8427 6.2723 6.2723 6.5615 6.5615 6.9838 6.9838 7.6598 7.6598 7.7908 7.7908 8.1743 8.1743 8.3202 8.3202 8.7671 8.7671 8.9828 8.9828 9.6068 9.6068 9.6882 9.6882 10.9635 10.9635 11.1094 11.1094 11.7363 11.7363 12.8766 12.8766 k = 0.5000 0.2734 0.4616 ( 2828 PWs) bands (ev): -30.2684 -30.2684 -11.6026 -11.6026 -11.2607 -11.2607 -11.1794 -11.1794 1.3325 1.3325 1.7858 1.7858 6.2547 6.2547 6.6318 6.6318 7.0142 7.0142 7.6852 7.6852 7.7672 7.7672 8.1570 8.1570 8.3016 8.3016 8.8121 8.8121 9.0062 9.0062 9.6261 9.6261 9.6983 9.6983 10.9637 10.9637 11.1796 11.1796 11.8265 11.8265 12.9413 12.9420 k = 0.5000 0.2734 0.4431 ( 2828 PWs) bands (ev): -30.2687 -30.2687 -11.6011 -11.6011 -11.2583 -11.2583 -11.1795 -11.1795 1.3084 1.3084 1.7307 1.7307 6.2384 6.2384 6.7033 6.7033 7.0434 7.0434 7.7121 7.7121 7.7444 7.7444 8.1397 8.1397 8.2830 8.2830 8.8587 8.8587 9.0274 9.0274 9.6450 9.6450 9.7111 9.7111 10.9625 10.9625 11.2456 11.2456 11.9180 11.9180 12.8918 12.8918 k = 0.5000 0.2734 0.4247 ( 2820 PWs) bands (ev): -30.2690 -30.2690 -11.5995 -11.5995 -11.2559 -11.2559 -11.1797 -11.1797 1.2839 1.2839 1.6775 1.6775 6.2232 6.2232 6.7761 6.7761 7.0715 7.0715 7.7200 7.7200 7.7430 7.7430 8.1224 8.1224 8.2645 8.2645 8.9068 8.9068 9.0462 9.0462 9.6638 9.6638 9.7266 9.7266 10.9605 10.9605 11.3048 11.3048 12.0108 12.0108 12.8513 12.8513 k = 0.5000 0.2734 0.4062 ( 2816 PWs) bands (ev): -30.2693 -30.2693 -11.5979 -11.5979 -11.2535 -11.2535 -11.1798 -11.1798 1.2591 1.2591 1.6263 1.6263 6.2091 6.2091 6.8500 6.8500 7.0984 7.0984 7.6988 7.6988 7.7728 7.7728 8.1053 8.1053 8.2461 8.2461 8.9566 8.9566 9.0622 9.0622 9.6826 9.6826 9.7444 9.7444 10.9580 10.9580 11.3551 11.3551 12.1049 12.1049 12.8233 12.8233 k = 0.5000 0.2734 0.3877 ( 2812 PWs) bands (ev): -30.2695 -30.2695 -11.5964 -11.5964 -11.2512 -11.2512 -11.1799 -11.1799 1.2340 1.2340 1.5771 1.5771 6.1958 6.1958 6.9248 6.9248 7.1243 7.1243 7.6777 7.6777 7.8046 7.8046 8.0885 8.0885 8.2277 8.2277 9.0076 9.0076 9.0752 9.0752 9.7023 9.7023 9.7641 9.7641 10.9549 10.9549 11.3942 11.3942 12.2001 12.2001 12.8097 12.8097 k = 0.5000 0.2734 0.3693 ( 2802 PWs) bands (ev): -30.2698 -30.2698 -11.5949 -11.5949 -11.2489 -11.2489 -11.1799 -11.1799 1.2089 1.2089 1.5299 1.5299 6.1836 6.1836 7.0005 7.0005 7.1493 7.1493 7.6572 7.6572 7.8375 7.8375 8.0721 8.0721 8.2096 8.2096 9.0589 9.0589 9.0864 9.0864 9.7232 9.7232 9.7853 9.7853 10.9510 10.9510 11.4204 11.4204 12.2964 12.2964 12.8123 12.8123 k = 0.5000 0.2734 0.3508 ( 2802 PWs) bands (ev): -30.2701 -30.2701 -11.5935 -11.5935 -11.2466 -11.2466 -11.1800 -11.1800 1.1839 1.1839 1.4848 1.4848 6.1721 6.1721 7.0768 7.0768 7.1734 7.1734 7.6373 7.6373 7.8713 7.8713 8.0560 8.0560 8.1917 8.1917 9.0867 9.0867 9.1191 9.1191 9.7453 9.7453 9.8074 9.8074 10.9465 10.9465 11.4328 11.4328 12.3936 12.3936 12.8318 12.8318 k = 0.5000 0.2734 0.3323 ( 2794 PWs) bands (ev): -30.2703 -30.2703 -11.5920 -11.5920 -11.2444 -11.2444 -11.1801 -11.1801 1.1591 1.1591 1.4418 1.4418 6.1614 6.1614 7.1531 7.1531 7.1973 7.1973 7.6184 7.6184 7.9056 7.9056 8.0406 8.0406 8.1740 8.1740 9.0905 9.0905 9.1740 9.1740 9.7689 9.7689 9.8303 9.8303 10.9413 10.9413 11.4314 11.4314 12.4916 12.4916 12.8679 12.8679 k = 0.5000 0.2734 0.3139 ( 2792 PWs) bands (ev): -30.2705 -30.2705 -11.5907 -11.5907 -11.2423 -11.2423 -11.1801 -11.1801 1.1347 1.1347 1.4010 1.4010 6.1513 6.1513 7.2143 7.2143 7.2360 7.2360 7.6002 7.6002 7.9397 7.9397 8.0262 8.0262 8.1566 8.1566 9.0894 9.0894 9.2316 9.2316 9.7935 9.7935 9.8539 9.8539 10.9352 10.9352 11.4171 11.4171 12.5903 12.5903 12.9166 12.9294 k = 0.5000 0.2734 0.2954 ( 2796 PWs) bands (ev): -30.2708 -30.2708 -11.5894 -11.5894 -11.2402 -11.2402 -11.1802 -11.1802 1.1109 1.1109 1.3623 1.3623 6.1420 6.1420 7.2384 7.2384 7.3112 7.3112 7.5830 7.5830 7.9712 7.9712 8.0150 8.0150 8.1396 8.1396 9.0845 9.0845 9.2909 9.2909 9.8186 9.8186 9.8783 9.8783 10.9282 10.9282 11.3915 11.3915 12.6892 12.6892 12.8427 12.8428 k = 0.5000 0.2734 0.2770 ( 2800 PWs) bands (ev): -30.2710 -30.2710 -11.5882 -11.5882 -11.2383 -11.2383 -11.1802 -11.1802 1.0878 1.0878 1.3259 1.3259 6.1332 6.1332 7.2593 7.2593 7.3889 7.3889 7.5667 7.5667 7.9850 7.9850 8.0216 8.0216 8.1231 8.1231 9.0761 9.0761 9.3519 9.3519 9.8438 9.8438 9.9037 9.9037 10.9201 10.9201 11.3567 11.3567 12.7524 12.7524 12.7936 12.7936 k = 0.5000 0.2734 0.2585 ( 2800 PWs) bands (ev): -30.2712 -30.2712 -11.5870 -11.5870 -11.2364 -11.2364 -11.1803 -11.1803 1.0655 1.0655 1.2917 1.2917 6.1252 6.1252 7.2792 7.2792 7.4665 7.4665 7.5517 7.5517 7.9766 7.9766 8.0501 8.0501 8.1076 8.1076 9.0643 9.0643 9.4144 9.4144 9.8683 9.8683 9.9304 9.9304 10.9110 10.9110 11.3143 11.3143 12.6723 12.6723 12.8903 12.8903 k = 0.5000 0.2734 0.2400 ( 2806 PWs) bands (ev): -30.2714 -30.2714 -11.5859 -11.5859 -11.2346 -11.2346 -11.1803 -11.1803 1.0442 1.0442 1.2597 1.2597 6.1176 6.1176 7.2982 7.2982 7.5317 7.5317 7.5499 7.5499 7.9648 7.9648 8.0766 8.0766 8.0980 8.0980 9.0493 9.0493 9.4781 9.4781 9.8915 9.8915 9.9586 9.9586 10.9006 10.9006 11.2661 11.2661 12.5922 12.5922 12.9896 12.9896 k = 0.5000 0.2734 0.2216 ( 2814 PWs) bands (ev): -30.2716 -30.2716 -11.5849 -11.5849 -11.2329 -11.2329 -11.1804 -11.1804 1.0239 1.0239 1.2300 1.2300 6.1106 6.1106 7.3163 7.3163 7.5223 7.5223 7.6233 7.6233 7.9529 7.9529 8.0721 8.0721 8.1195 8.1195 9.0310 9.0310 9.5431 9.5431 9.9131 9.9131 9.9882 9.9882 10.8890 10.8890 11.2133 11.2133 12.5156 12.5156 13.0884 13.0884 k = 0.5000 0.2734 0.2031 ( 2814 PWs) bands (ev): -30.2718 -30.2718 -11.5839 -11.5839 -11.2313 -11.2313 -11.1804 -11.1804 1.0048 1.0048 1.2027 1.2027 6.1042 6.1042 7.3335 7.3335 7.5101 7.5101 7.6999 7.6999 7.9416 7.9416 8.0587 8.0587 8.1495 8.1495 9.0096 9.0096 9.6092 9.6092 9.9330 9.9330 10.0189 10.0189 10.8761 10.8761 11.1572 11.1572 12.4431 12.4431 13.1861 13.1861 k = 0.5000 0.2734 0.1846 ( 2810 PWs) bands (ev): -30.2719 -30.2719 -11.5830 -11.5830 -11.2298 -11.2298 -11.1804 -11.1804 0.9870 0.9870 1.1776 1.1776 6.0983 6.0983 7.3498 7.3498 7.4988 7.4988 7.7756 7.7756 7.9310 7.9310 8.0454 8.0454 8.1789 8.1789 8.9853 8.9853 9.6762 9.6762 9.9512 9.9512 10.0503 10.0503 10.8618 10.8618 11.0985 11.0985 12.3754 12.3754 13.2823 13.2823 k = 0.5000 0.2734 0.1662 ( 2806 PWs) bands (ev): -30.2721 -30.2721 -11.5821 -11.5821 -11.2285 -11.2285 -11.1804 -11.1804 0.9706 0.9706 1.1549 1.1549 6.0930 6.0930 7.3649 7.3649 7.4886 7.4886 7.8495 7.8495 7.9216 7.9216 8.0328 8.0328 8.2066 8.2066 8.9581 8.9581 9.7438 9.7438 9.9677 9.9677 10.0819 10.0819 10.8463 10.8463 11.0378 11.0378 12.3129 12.3129 13.3759 13.3759 k = 0.5000 0.2734 0.1477 ( 2800 PWs) bands (ev): -30.2722 -30.2722 -11.5814 -11.5814 -11.2272 -11.2272 -11.1804 -11.1804 0.9557 0.9557 1.1345 1.1345 6.0884 6.0884 7.3789 7.3789 7.4795 7.4795 7.9055 7.9055 7.9289 7.9289 8.0217 8.0217 8.2322 8.2322 8.9283 8.9283 9.8117 9.8117 9.9828 9.9828 10.1132 10.1132 10.8296 10.8296 10.9759 10.9759 12.2561 12.2561 13.4660 13.4660 k = 0.5000 0.2734 0.1292 ( 2802 PWs) bands (ev): -30.2723 -30.2723 -11.5807 -11.5807 -11.2261 -11.2261 -11.1804 -11.1804 0.9424 0.9424 1.1165 1.1165 6.0842 6.0842 7.3916 7.3916 7.4716 7.4716 7.9014 7.9014 7.9887 7.9887 8.0179 8.0179 8.2555 8.2555 8.8959 8.8959 9.8792 9.8792 9.9968 9.9968 10.1437 10.1437 10.8118 10.8118 10.9133 10.9133 12.2053 12.2053 13.5503 13.5511 k = 0.5000 0.2734 0.1108 ( 2798 PWs) bands (ev): -30.2724 -30.2724 -11.5801 -11.5801 -11.2251 -11.2251 -11.1804 -11.1804 0.9306 0.9306 1.1009 1.1009 6.0806 6.0806 7.4027 7.4027 7.4650 7.4650 7.8943 7.8943 7.9962 7.9962 8.0691 8.0691 8.2762 8.2762 8.8614 8.8614 9.9443 9.9443 10.0113 10.0113 10.1729 10.1729 10.7924 10.7924 10.8514 10.8514 12.1609 12.1609 13.6006 13.6007 k = 0.5000 0.2734 0.0923 ( 2786 PWs) bands (ev): -30.2725 -30.2725 -11.5796 -11.5796 -11.2243 -11.2243 -11.1804 -11.1804 0.9206 0.9206 1.0877 1.0877 6.0775 6.0775 7.4120 7.4120 7.4599 7.4599 7.8879 7.8879 7.9890 7.9890 8.1332 8.1332 8.2941 8.2941 8.8255 8.8255 9.9958 9.9958 10.0371 10.0371 10.2003 10.2003 10.7662 10.7662 10.7965 10.7965 12.1232 12.1232 13.6417 13.6417 k = 0.5000 0.2734 0.0739 ( 2786 PWs) bands (ev): -30.2726 -30.2726 -11.5791 -11.5791 -11.2236 -11.2236 -11.1804 -11.1804 0.9124 0.9124 1.0768 1.0768 6.0749 6.0749 7.4191 7.4191 7.4563 7.4563 7.8825 7.8825 7.9823 7.9823 8.1937 8.1937 8.3090 8.3090 8.7889 8.7889 10.0157 10.0157 10.0910 10.0910 10.2250 10.2250 10.7160 10.7160 10.7676 10.7676 12.0921 12.0921 13.6840 13.6841 k = 0.5000 0.2734 0.0554 ( 2784 PWs) bands (ev): -30.2727 -30.2727 -11.5788 -11.5788 -11.2230 -11.2230 -11.1803 -11.1803 0.9059 0.9059 1.0684 1.0684 6.0730 6.0730 7.4240 7.4240 7.4544 7.4544 7.8781 7.8781 7.9768 7.9768 8.2481 8.2481 8.3208 8.3208 8.7534 8.7534 10.0244 10.0244 10.1504 10.1504 10.2466 10.2466 10.6577 10.6577 10.7510 10.7510 12.0679 12.0679 13.7279 13.7279 k = 0.5000 0.2734 0.0369 ( 2788 PWs) bands (ev): -30.2727 -30.2727 -11.5786 -11.5786 -11.2227 -11.2227 -11.1804 -11.1804 0.9012 0.9012 1.0624 1.0624 6.0716 6.0716 7.4267 7.4267 7.4540 7.4540 7.8748 7.8748 7.9728 7.9728 8.2930 8.2930 8.3295 8.3295 8.7220 8.7220 10.0295 10.0295 10.2035 10.2035 10.2653 10.2653 10.6033 10.6033 10.7388 10.7388 12.0506 12.0506 13.7732 13.7732 k = 0.5000 0.2734 0.0185 ( 2788 PWs) bands (ev): -30.2727 -30.2727 -11.5785 -11.5785 -11.2224 -11.2224 -11.1804 -11.1804 0.8984 0.8984 1.0587 1.0587 6.0708 6.0708 7.4278 7.4278 7.4543 7.4543 7.8728 7.8728 7.9704 7.9704 8.3230 8.3230 8.3356 8.3356 8.6993 8.6993 10.0325 10.0325 10.2396 10.2396 10.2828 10.2828 10.5608 10.5608 10.7312 10.7312 12.0402 12.0402 13.8190 13.8190 k = 0.5000 0.2734 0.0000 ( 2788 PWs) bands (ev): -30.2727 -30.2727 -11.5784 -11.5784 -11.2224 -11.2224 -11.1804 -11.1804 0.8975 0.8975 1.0575 1.0575 6.0705 6.0705 7.4281 7.4281 7.4544 7.4544 7.8721 7.8721 7.9695 7.9695 8.3317 8.3317 8.3398 8.3398 8.6907 8.6907 10.0335 10.0335 10.2508 10.2508 10.2927 10.2927 10.5436 10.5436 10.7285 10.7285 12.0368 12.0368 13.8528 13.8528 k = 0.0000 0.0000 1.0421 ( 2836 PWs) bands (ev): -30.2624 -30.2624 -11.6348 -11.6348 -11.3073 -11.3073 -11.1744 -11.1744 1.5946 1.5946 3.6399 3.6399 5.3984 5.3984 5.6819 5.6819 7.3016 7.3016 7.4253 7.4253 8.0359 8.0359 8.3262 8.3262 8.4051 8.4051 8.4432 8.4432 8.7107 8.7107 9.3909 9.3909 9.6885 9.6885 9.7288 9.7288 9.7323 9.7323 10.9786 10.9786 11.1930 11.1930 k = 0.0156 0.0085 1.0421 ( 2836 PWs) bands (ev): -30.2624 -30.2624 -11.6348 -11.6348 -11.3073 -11.3073 -11.1744 -11.1744 1.5946 1.5946 3.6398 3.6398 5.3989 5.3989 5.6810 5.6810 7.3023 7.3023 7.4272 7.4272 8.0351 8.0351 8.3187 8.3187 8.4107 8.4107 8.4440 8.4440 8.7104 8.7104 9.3914 9.3914 9.6878 9.6878 9.7285 9.7285 9.7320 9.7320 10.9796 10.9796 11.1927 11.1927 k = 0.0312 0.0171 1.0421 ( 2838 PWs) bands (ev): -30.2624 -30.2624 -11.6348 -11.6348 -11.3073 -11.3073 -11.1744 -11.1744 1.5947 1.5947 3.6395 3.6395 5.4005 5.4005 5.6783 5.6783 7.3044 7.3044 7.4330 7.4330 8.0328 8.0328 8.3004 8.3004 8.4223 8.4223 8.4471 8.4471 8.7096 8.7096 9.3927 9.3927 9.6855 9.6855 9.7276 9.7276 9.7313 9.7313 10.9824 10.9824 11.1919 11.1919 k = 0.0469 0.0256 1.0421 ( 2834 PWs) bands (ev): -30.2624 -30.2624 -11.6348 -11.6348 -11.3073 -11.3073 -11.1744 -11.1744 1.5947 1.5947 3.6391 3.6391 5.4032 5.4032 5.6739 5.6739 7.3078 7.3078 7.4426 7.4426 8.0291 8.0291 8.2766 8.2766 8.4321 8.4321 8.4555 8.4555 8.7081 8.7081 9.3950 9.3950 9.6813 9.6813 9.7261 9.7261 9.7307 9.7307 10.9870 10.9870 11.1904 11.1904 k = 0.0625 0.0342 1.0421 ( 2834 PWs) bands (ev): -30.2624 -30.2624 -11.6348 -11.6348 -11.3073 -11.3073 -11.1744 -11.1744 1.5948 1.5948 3.6386 3.6386 5.4069 5.4069 5.6678 5.6678 7.3125 7.3125 7.4559 7.4559 8.0240 8.0240 8.2497 8.2497 8.4370 8.4370 8.4695 8.4695 8.7061 8.7061 9.3981 9.3981 9.6751 9.6751 9.7243 9.7243 9.7302 9.7302 10.9931 10.9931 11.1884 11.1884 k = 0.0781 0.0427 1.0421 ( 2826 PWs) bands (ev): -30.2623 -30.2623 -11.6348 -11.6348 -11.3072 -11.3072 -11.1744 -11.1744 1.5950 1.5950 3.6380 3.6380 5.4117 5.4117 5.6602 5.6602 7.3183 7.3183 7.4726 7.4726 8.0177 8.0177 8.2205 8.2205 8.4400 8.4400 8.4857 8.4857 8.7035 8.7035 9.4022 9.4022 9.6666 9.6666 9.7227 9.7227 9.7298 9.7298 11.0008 11.0008 11.1857 11.1857 k = 0.0938 0.0513 1.0421 ( 2822 PWs) bands (ev): -30.2623 -30.2623 -11.6348 -11.6348 -11.3072 -11.3072 -11.1743 -11.1743 1.5951 1.5951 3.6373 3.6373 5.4175 5.4175 5.6512 5.6512 7.3251 7.3251 7.4927 7.4927 8.0105 8.0105 8.1895 8.1895 8.4421 8.4421 8.5021 8.5021 8.7004 8.7004 9.4071 9.4071 9.6561 9.6561 9.7214 9.7214 9.7293 9.7293 11.0096 11.0096 11.1825 11.1825 k = 0.1094 0.0598 1.0421 ( 2816 PWs) bands (ev): -30.2623 -30.2623 -11.6348 -11.6348 -11.3072 -11.3072 -11.1743 -11.1743 1.5953 1.5953 3.6366 3.6366 5.4242 5.4242 5.6410 5.6410 7.3325 7.3325 7.5159 7.5159 8.0025 8.0025 8.1570 8.1570 8.4441 8.4441 8.5180 8.5180 8.6967 8.6967 9.4130 9.4130 9.6437 9.6437 9.7206 9.7206 9.7289 9.7289 11.0194 11.0194 11.1787 11.1787 k = 0.1250 0.0684 1.0421 ( 2820 PWs) bands (ev): -30.2623 -30.2623 -11.6348 -11.6348 -11.3072 -11.3072 -11.1744 -11.1744 1.5954 1.5954 3.6358 3.6358 5.4319 5.4319 5.6298 5.6298 7.3404 7.3404 7.5418 7.5418 7.9940 7.9940 8.1231 8.1231 8.4459 8.4459 8.5333 8.5333 8.6924 8.6924 9.4198 9.4198 9.6299 9.6299 9.7200 9.7200 9.7284 9.7284 11.0299 11.0299 11.1742 11.1742 k = 0.1406 0.0769 1.0421 ( 2820 PWs) bands (ev): -30.2623 -30.2623 -11.6348 -11.6348 -11.3072 -11.3072 -11.1744 -11.1744 1.5956 1.5956 3.6350 3.6350 5.4406 5.4406 5.6176 5.6176 7.3486 7.3486 7.5704 7.5704 7.9853 7.9853 8.0880 8.0880 8.4476 8.4476 8.5478 8.5478 8.6876 8.6876 9.4275 9.4275 9.6151 9.6151 9.7197 9.7197 9.7279 9.7279 11.0409 11.0409 11.1691 11.1691 k = 0.1562 0.0854 1.0421 ( 2838 PWs) bands (ev): -30.2624 -30.2624 -11.6348 -11.6348 -11.3073 -11.3073 -11.1744 -11.1744 1.5958 1.5958 3.6342 3.6342 5.4500 5.4500 5.6048 5.6048 7.3565 7.3565 7.6012 7.6012 7.9765 7.9765 8.0520 8.0520 8.4492 8.4492 8.5613 8.5613 8.6823 8.6823 9.4360 9.4360 9.5995 9.5995 9.7197 9.7197 9.7272 9.7272 11.0519 11.0519 11.1634 11.1634 k = 0.1719 0.0940 1.0421 ( 2836 PWs) bands (ev): -30.2624 -30.2624 -11.6348 -11.6348 -11.3073 -11.3073 -11.1744 -11.1744 1.5959 1.5959 3.6335 3.6335 5.4603 5.4603 5.5914 5.5914 7.3641 7.3641 7.6341 7.6341 7.9677 7.9677 8.0157 8.0157 8.4505 8.4505 8.5742 8.5742 8.6765 8.6765 9.4455 9.4455 9.5837 9.5837 9.7198 9.7198 9.7267 9.7267 11.0633 11.0633 11.1570 11.1570 k = 0.1875 0.1025 1.0421 ( 2832 PWs) bands (ev): -30.2624 -30.2624 -11.6348 -11.6348 -11.3072 -11.3072 -11.1744 -11.1744 1.5960 1.5960 3.6329 3.6329 5.4714 5.4714 5.5776 5.5776 7.3708 7.3708 7.6686 7.6686 7.9570 7.9570 7.9813 7.9813 8.4518 8.4518 8.5863 8.5863 8.6703 8.6703 9.4561 9.4561 9.5677 9.5677 9.7198 9.7198 9.7262 9.7262 11.0748 11.0748 11.1500 11.1500 k = 0.2031 0.1111 1.0421 ( 2832 PWs) bands (ev): -30.2624 -30.2624 -11.6348 -11.6348 -11.3072 -11.3072 -11.1744 -11.1744 1.5961 1.5961 3.6323 3.6323 5.4832 5.4832 5.5637 5.5637 7.3765 7.3765 7.7046 7.7046 7.9322 7.9322 7.9618 7.9618 8.4527 8.4527 8.5972 8.5972 8.6638 8.6638 9.4674 9.4674 9.5518 9.5518 9.7200 9.7200 9.7258 9.7258 11.0858 11.0858 11.1425 11.1425 k = 0.2188 0.1196 1.0421 ( 2836 PWs) bands (ev): -30.2624 -30.2624 -11.6348 -11.6348 -11.3073 -11.3073 -11.1744 -11.1744 1.5962 1.5962 3.6320 3.6320 5.4956 5.4956 5.5497 5.5497 7.3808 7.3808 7.7416 7.7416 7.8957 7.8957 7.9550 7.9550 8.4534 8.4534 8.6068 8.6068 8.6575 8.6575 9.4795 9.4795 9.5363 9.5363 9.7201 9.7201 9.7254 9.7254 11.0966 11.0966 11.1343 11.1343 k = 0.2344 0.1282 1.0421 ( 2840 PWs) bands (ev): -30.2624 -30.2624 -11.6348 -11.6348 -11.3073 -11.3073 -11.1744 -11.1744 1.5963 1.5963 3.6317 3.6317 5.5084 5.5084 5.5359 5.5359 7.3834 7.3834 7.7793 7.7793 7.8576 7.8576 7.9517 7.9517 8.4538 8.4538 8.6141 8.6141 8.6520 8.6520 9.4923 9.4923 9.5214 9.5214 9.7200 9.7200 9.7253 9.7253 11.1066 11.1066 11.1258 11.1258 k = 0.2500 0.1367 1.0421 ( 2840 PWs) bands (ev): -30.2624 -30.2624 -11.6348 -11.6348 -11.3073 -11.3073 -11.1744 -11.1744 1.5963 1.5963 3.6316 3.6316 5.5197 5.5197 5.5242 5.5242 7.3843 7.3843 7.8115 7.8115 7.8252 7.8252 7.9506 7.9506 8.4539 8.4539 8.6173 8.6173 8.6494 8.6494 9.5029 9.5029 9.5100 9.5100 9.7199 9.7199 9.7254 9.7254 11.1130 11.1130 11.1200 11.1200 Writing output data file CaxFeSix2.save init_run : 0.82s CPU 1.20s WALL ( 1 calls) electrons : 211.18s CPU 214.85s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.14s WALL ( 1 calls) potinit : 0.02s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 211.17s CPU 214.84s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.08s CPU 0.09s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.06s WALL ( 361 calls) cegterg : 194.37s CPU 196.85s WALL ( 701 calls) Called by sum_band: Called by *egterg: h_psi : 127.13s CPU 129.46s WALL ( 12382 calls) s_psi : 7.79s CPU 7.71s WALL ( 12382 calls) g_psi : 0.15s CPU 0.20s WALL ( 11320 calls) cdiaghg : 58.45s CPU 58.85s WALL ( 11681 calls) cegterg:over : 4.96s CPU 5.03s WALL ( 11320 calls) cegterg:upda : 3.95s CPU 3.87s WALL ( 11320 calls) cegterg:last : 2.46s CPU 2.42s WALL ( 2068 calls) cdiaghg:chol : 3.18s CPU 3.22s WALL ( 11681 calls) cdiaghg:inve : 1.78s CPU 1.77s WALL ( 11681 calls) cdiaghg:para : 3.52s CPU 3.41s WALL ( 23362 calls) Called by h_psi: h_psi:vloc : 111.34s CPU 113.84s WALL ( 12382 calls) h_psi:vnl : 15.60s CPU 15.44s WALL ( 12382 calls) add_vuspsi : 8.80s CPU 8.54s WALL ( 12382 calls) General routines calbec : 6.74s CPU 6.87s WALL ( 12382 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 104.35s CPU 106.62s WALL ( 1015940 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.13s CPU 0.16s WALL ( 722 calls) Parallel routines fft_scatter : 36.53s CPU 37.60s WALL ( 1015963 calls) PWSCF : 3m45.66s CPU 4m29.20s WALL This run was terminated on: 16:48:32 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=