Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 15:34:57 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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: ./CsS.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 70 70 19 2011 2011 288 Max 71 71 20 2016 2016 292 Sum 5095 5095 1393 144973 144973 20831 bravais-lattice index = 14 lattice parameter (alat) = 15.3146 a.u. unit-cell volume = 1501.3481 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 30.00 number of Kohn-Sham states= 38 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 15.314604 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.760317 celldm(5)= -0.760317 celldm(6)= 0.520635 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.520635 0.853780 0.000000 ) a(3) = ( -0.760317 -0.426890 0.489574 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.609800 1.021296 ) b(2) = ( 0.000000 1.171262 1.021296 ) b(3) = ( 0.000000 0.000000 2.042592 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Cs 9.00 132.90550 Cs( 1.00) 4 Sym. Ops., with inversion, found ( 3 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 1 1 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.7603173 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.4268898 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( -1 -1 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.2603173 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.4268898 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [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= 261 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0038314 k( 2) = ( 0.0000000 0.0000000 0.0255324), wk = 0.0038314 k( 3) = ( 0.0000000 0.0000000 0.0510648), wk = 0.0038314 k( 4) = ( 0.0000000 0.0000000 0.0765972), wk = 0.0038314 k( 5) = ( 0.0000000 0.0000000 0.1021296), wk = 0.0038314 k( 6) = ( 0.0000000 0.0000000 0.1276620), wk = 0.0038314 k( 7) = ( 0.0000000 0.0000000 0.1531944), wk = 0.0038314 k( 8) = ( 0.0000000 0.0000000 0.1787268), wk = 0.0038314 k( 9) = ( 0.0000000 0.0000000 0.2042592), wk = 0.0038314 k( 10) = ( 0.0000000 0.0000000 0.2297916), wk = 0.0038314 k( 11) = ( 0.0000000 0.0000000 0.2553240), wk = 0.0038314 k( 12) = ( 0.0000000 0.0000000 0.2808564), wk = 0.0038314 k( 13) = ( 0.0000000 0.0000000 0.3063888), wk = 0.0038314 k( 14) = ( 0.0000000 0.0000000 0.3319212), wk = 0.0038314 k( 15) = ( 0.0000000 0.0000000 0.3574536), wk = 0.0038314 k( 16) = ( 0.0000000 0.0000000 0.3829860), wk = 0.0038314 k( 17) = ( 0.0000000 0.0000000 0.4085184), wk = 0.0038314 k( 18) = ( 0.0000000 0.0000000 0.4340508), wk = 0.0038314 k( 19) = ( 0.0000000 0.0000000 0.4595832), wk = 0.0038314 k( 20) = ( 0.0000000 0.0000000 0.4851156), wk = 0.0038314 k( 21) = ( 0.0000000 0.0000000 0.5106480), wk = 0.0038314 k( 22) = ( 0.0000000 0.0000000 0.5361804), wk = 0.0038314 k( 23) = ( 0.0000000 0.0000000 0.5617128), wk = 0.0038314 k( 24) = ( 0.0000000 0.0000000 0.5872452), wk = 0.0038314 k( 25) = ( 0.0000000 0.0000000 0.6127776), wk = 0.0038314 k( 26) = ( 0.0000000 0.0000000 0.6383100), wk = 0.0038314 k( 27) = ( 0.0000000 0.0000000 0.6638424), wk = 0.0038314 k( 28) = ( 0.0000000 0.0000000 0.6893748), wk = 0.0038314 k( 29) = ( 0.0000000 0.0000000 0.7149072), wk = 0.0038314 k( 30) = ( 0.0000000 0.0000000 0.7404397), wk = 0.0038314 k( 31) = ( 0.0000000 0.0000000 0.7659721), wk = 0.0038314 k( 32) = ( 0.0000000 0.0000000 0.7915045), wk = 0.0038314 k( 33) = ( 0.0000000 0.0000000 0.8170369), wk = 0.0038314 k( 34) = ( 0.0000000 0.0000000 0.8425693), wk = 0.0038314 k( 35) = ( 0.0000000 0.0000000 0.8681017), wk = 0.0038314 k( 36) = ( 0.0000000 0.0000000 0.8936341), wk = 0.0038314 k( 37) = ( 0.0000000 0.0000000 0.9191665), wk = 0.0038314 k( 38) = ( 0.0000000 0.0000000 0.9446989), wk = 0.0038314 k( 39) = ( 0.0000000 0.0000000 0.9702313), wk = 0.0038314 k( 40) = ( 0.0000000 0.0000000 0.9957637), wk = 0.0038314 k( 41) = ( 0.0000000 0.0000000 1.0212961), wk = 0.0038314 k( 42) = ( 0.0000000 0.0000000 1.0212961), wk = 0.0038314 k( 43) = ( -0.0112586 0.0200522 1.0212961), wk = 0.0038314 k( 44) = ( -0.0225172 0.0401045 1.0212961), wk = 0.0038314 k( 45) = ( -0.0337758 0.0601567 1.0212961), wk = 0.0038314 k( 46) = ( -0.0450343 0.0802090 1.0212961), wk = 0.0038314 k( 47) = ( -0.0562929 0.1002612 1.0212961), wk = 0.0038314 k( 48) = ( -0.0675515 0.1203134 1.0212961), wk = 0.0038314 k( 49) = ( -0.0788101 0.1403657 1.0212961), wk = 0.0038314 k( 50) = ( -0.0788101 0.1403657 1.0212961), wk = 0.0038314 k( 51) = ( -0.0875849 0.1559941 1.0033728), wk = 0.0038314 k( 52) = ( -0.0963597 0.1716226 0.9854494), wk = 0.0038314 k( 53) = ( -0.1051345 0.1872510 0.9675261), wk = 0.0038314 k( 54) = ( -0.1139093 0.2028795 0.9496028), wk = 0.0038314 k( 55) = ( -0.1226840 0.2185079 0.9316795), wk = 0.0038314 k( 56) = ( -0.1314588 0.2341364 0.9137562), wk = 0.0038314 k( 57) = ( -0.1402336 0.2497648 0.8958328), wk = 0.0038314 k( 58) = ( -0.1490084 0.2653933 0.8779095), wk = 0.0038314 k( 59) = ( -0.1577832 0.2810217 0.8599862), wk = 0.0038314 k( 60) = ( -0.1665580 0.2966501 0.8420629), wk = 0.0038314 k( 61) = ( -0.1753328 0.3122786 0.8241396), wk = 0.0038314 k( 62) = ( -0.1841076 0.3279070 0.8062163), wk = 0.0038314 k( 63) = ( -0.1928824 0.3435355 0.7882929), wk = 0.0038314 k( 64) = ( -0.2016572 0.3591639 0.7703696), wk = 0.0038314 k( 65) = ( -0.2104319 0.3747924 0.7524463), wk = 0.0038314 k( 66) = ( -0.2192067 0.3904208 0.7345230), wk = 0.0038314 k( 67) = ( -0.2279815 0.4060493 0.7165997), wk = 0.0038314 k( 68) = ( -0.2367563 0.4216777 0.6986764), wk = 0.0038314 k( 69) = ( -0.2455311 0.4373062 0.6807530), wk = 0.0038314 k( 70) = ( -0.2543059 0.4529346 0.6628297), wk = 0.0038314 k( 71) = ( -0.2630807 0.4685631 0.6449064), wk = 0.0038314 k( 72) = ( -0.2718555 0.4841915 0.6269831), wk = 0.0038314 k( 73) = ( -0.2806303 0.4998200 0.6090598), wk = 0.0038314 k( 74) = ( -0.2894050 0.5154484 0.5911365), wk = 0.0038314 k( 75) = ( -0.2894050 0.5154484 0.5911365), wk = 0.0038314 k( 76) = ( -0.2806352 0.4998288 0.5732233), wk = 0.0038314 k( 77) = ( -0.2718654 0.4842091 0.5553100), wk = 0.0038314 k( 78) = ( -0.2630955 0.4685895 0.5373968), wk = 0.0038314 k( 79) = ( -0.2543257 0.4529698 0.5194836), wk = 0.0038314 k( 80) = ( -0.2455558 0.4373502 0.5015703), wk = 0.0038314 k( 81) = ( -0.2367859 0.4217305 0.4836571), wk = 0.0038314 k( 82) = ( -0.2280161 0.4061109 0.4657439), wk = 0.0038314 k( 83) = ( -0.2192463 0.3904912 0.4478307), wk = 0.0038314 k( 84) = ( -0.2104764 0.3748716 0.4299174), wk = 0.0038314 k( 85) = ( -0.2017066 0.3592519 0.4120042), wk = 0.0038314 k( 86) = ( -0.1929367 0.3436323 0.3940910), wk = 0.0038314 k( 87) = ( -0.1841668 0.3280126 0.3761778), wk = 0.0038314 k( 88) = ( -0.1753970 0.3123930 0.3582645), wk = 0.0038314 k( 89) = ( -0.1666272 0.2967733 0.3403513), wk = 0.0038314 k( 90) = ( -0.1578573 0.2811537 0.3224381), wk = 0.0038314 k( 91) = ( -0.1490875 0.2655340 0.3045249), wk = 0.0038314 k( 92) = ( -0.1403176 0.2499144 0.2866116), wk = 0.0038314 k( 93) = ( -0.1315477 0.2342947 0.2686984), wk = 0.0038314 k( 94) = ( -0.1227779 0.2186751 0.2507852), wk = 0.0038314 k( 95) = ( -0.1140080 0.2030554 0.2328719), wk = 0.0038314 k( 96) = ( -0.1052382 0.1874358 0.2149587), wk = 0.0038314 k( 97) = ( -0.0964683 0.1718161 0.1970455), wk = 0.0038314 k( 98) = ( -0.0876985 0.1561965 0.1791323), wk = 0.0038314 k( 99) = ( -0.0789287 0.1405768 0.1612190), wk = 0.0038314 k( 100) = ( -0.0701588 0.1249572 0.1433058), wk = 0.0038314 k( 101) = ( -0.0613889 0.1093375 0.1253926), wk = 0.0038314 k( 102) = ( -0.0526191 0.0937179 0.1074794), wk = 0.0038314 k( 103) = ( -0.0438492 0.0780982 0.0895661), wk = 0.0038314 k( 104) = ( -0.0350794 0.0624786 0.0716529), wk = 0.0038314 k( 105) = ( -0.0263096 0.0468589 0.0537397), wk = 0.0038314 k( 106) = ( -0.0175397 0.0312393 0.0358265), wk = 0.0038314 k( 107) = ( -0.0087698 0.0156196 0.0179132), wk = 0.0038314 k( 108) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0038314 k( 109) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0038314 k( 110) = ( 0.0217391 0.0122057 0.0000000), wk = 0.0038314 k( 111) = ( 0.0434783 0.0244114 0.0000000), wk = 0.0038314 k( 112) = ( 0.0652174 0.0366171 0.0000000), wk = 0.0038314 k( 113) = ( 0.0869565 0.0488228 0.0000000), wk = 0.0038314 k( 114) = ( 0.1086957 0.0610286 0.0000000), wk = 0.0038314 k( 115) = ( 0.1304348 0.0732343 0.0000000), wk = 0.0038314 k( 116) = ( 0.1521739 0.0854400 0.0000000), wk = 0.0038314 k( 117) = ( 0.1739130 0.0976457 0.0000000), wk = 0.0038314 k( 118) = ( 0.1956522 0.1098514 0.0000000), wk = 0.0038314 k( 119) = ( 0.2173913 0.1220571 0.0000000), wk = 0.0038314 k( 120) = ( 0.2391304 0.1342628 0.0000000), wk = 0.0038314 k( 121) = ( 0.2608696 0.1464685 0.0000000), wk = 0.0038314 k( 122) = ( 0.2826087 0.1586742 0.0000000), wk = 0.0038314 k( 123) = ( 0.3043478 0.1708800 0.0000000), wk = 0.0038314 k( 124) = ( 0.3260870 0.1830857 0.0000000), wk = 0.0038314 k( 125) = ( 0.3478261 0.1952914 0.0000000), wk = 0.0038314 k( 126) = ( 0.3695652 0.2074971 0.0000000), wk = 0.0038314 k( 127) = ( 0.3913044 0.2197028 0.0000000), wk = 0.0038314 k( 128) = ( 0.4130435 0.2319085 0.0000000), wk = 0.0038314 k( 129) = ( 0.4347826 0.2441142 0.0000000), wk = 0.0038314 k( 130) = ( 0.4565217 0.2563199 0.0000000), wk = 0.0038314 k( 131) = ( 0.4782609 0.2685256 0.0000000), wk = 0.0038314 k( 132) = ( 0.5000000 0.2807313 0.0000000), wk = 0.0038314 k( 133) = ( 0.5000000 0.2807313 0.0000000), wk = 0.0038314 k( 134) = ( 0.4912252 0.2963598 0.0179233), wk = 0.0038314 k( 135) = ( 0.4824504 0.3119882 0.0358466), wk = 0.0038314 k( 136) = ( 0.4736756 0.3276167 0.0537700), wk = 0.0038314 k( 137) = ( 0.4649008 0.3432451 0.0716933), wk = 0.0038314 k( 138) = ( 0.4561261 0.3588736 0.0896166), wk = 0.0038314 k( 139) = ( 0.4473513 0.3745020 0.1075399), wk = 0.0038314 k( 140) = ( 0.4385765 0.3901305 0.1254632), wk = 0.0038314 k( 141) = ( 0.4298017 0.4057589 0.1433865), wk = 0.0038314 k( 142) = ( 0.4210269 0.4213874 0.1613099), wk = 0.0038314 k( 143) = ( 0.4122521 0.4370158 0.1792332), wk = 0.0038314 k( 144) = ( 0.4034773 0.4526443 0.1971565), wk = 0.0038314 k( 145) = ( 0.3947025 0.4682727 0.2150798), wk = 0.0038314 k( 146) = ( 0.3859277 0.4839012 0.2330031), wk = 0.0038314 k( 147) = ( 0.3771529 0.4995296 0.2509264), wk = 0.0038314 k( 148) = ( 0.3683782 0.5151581 0.2688498), wk = 0.0038314 k( 149) = ( 0.3596034 0.5307865 0.2867731), wk = 0.0038314 k( 150) = ( 0.3508286 0.5464149 0.3046964), wk = 0.0038314 k( 151) = ( 0.3420538 0.5620434 0.3226197), wk = 0.0038314 k( 152) = ( 0.3332790 0.5776718 0.3405430), wk = 0.0038314 k( 153) = ( 0.3245042 0.5933003 0.3584663), wk = 0.0038314 k( 154) = ( 0.3157294 0.6089287 0.3763897), wk = 0.0038314 k( 155) = ( 0.3069546 0.6245572 0.3943130), wk = 0.0038314 k( 156) = ( 0.2981798 0.6401856 0.4122363), wk = 0.0038314 k( 157) = ( 0.2894050 0.6558141 0.4301596), wk = 0.0038314 k( 158) = ( 0.2894050 0.6558141 0.4301596), wk = 0.0038314 k( 159) = ( 0.2652880 0.6499655 0.4368670), wk = 0.0038314 k( 160) = ( 0.2411709 0.6441169 0.4435743), wk = 0.0038314 k( 161) = ( 0.2170538 0.6382684 0.4502817), wk = 0.0038314 k( 162) = ( 0.1929367 0.6324198 0.4569891), wk = 0.0038314 k( 163) = ( 0.1688196 0.6265712 0.4636965), wk = 0.0038314 k( 164) = ( 0.1447025 0.6207227 0.4704038), wk = 0.0038314 k( 165) = ( 0.1205854 0.6148741 0.4771112), wk = 0.0038314 k( 166) = ( 0.0964683 0.6090255 0.4838186), wk = 0.0038314 k( 167) = ( 0.0723513 0.6031769 0.4905259), wk = 0.0038314 k( 168) = ( 0.0482342 0.5973284 0.4972333), wk = 0.0038314 k( 169) = ( 0.0241171 0.5914798 0.5039407), wk = 0.0038314 k( 170) = ( 0.0000000 0.5856312 0.5106480), wk = 0.0038314 k( 171) = ( 0.0000000 0.5856312 0.5106480), wk = 0.0038314 k( 172) = ( 0.0089286 0.5697289 0.5288855), wk = 0.0038314 k( 173) = ( 0.0178571 0.5538266 0.5471229), wk = 0.0038314 k( 174) = ( 0.0267857 0.5379242 0.5653603), wk = 0.0038314 k( 175) = ( 0.0357143 0.5220219 0.5835978), wk = 0.0038314 k( 176) = ( 0.0446429 0.5061195 0.6018352), wk = 0.0038314 k( 177) = ( 0.0535714 0.4902172 0.6200726), wk = 0.0038314 k( 178) = ( 0.0625000 0.4743148 0.6383100), wk = 0.0038314 k( 179) = ( 0.0714286 0.4584125 0.6565475), wk = 0.0038314 k( 180) = ( 0.0803571 0.4425102 0.6747849), wk = 0.0038314 k( 181) = ( 0.0892857 0.4266078 0.6930223), wk = 0.0038314 k( 182) = ( 0.0982143 0.4107055 0.7112598), wk = 0.0038314 k( 183) = ( 0.1071429 0.3948031 0.7294972), wk = 0.0038314 k( 184) = ( 0.1160714 0.3789008 0.7477346), wk = 0.0038314 k( 185) = ( 0.1250000 0.3629985 0.7659721), wk = 0.0038314 k( 186) = ( 0.1339286 0.3470961 0.7842095), wk = 0.0038314 k( 187) = ( 0.1428571 0.3311938 0.8024469), wk = 0.0038314 k( 188) = ( 0.1517857 0.3152914 0.8206843), wk = 0.0038314 k( 189) = ( 0.1607143 0.2993891 0.8389218), wk = 0.0038314 k( 190) = ( 0.1696429 0.2834867 0.8571592), wk = 0.0038314 k( 191) = ( 0.1785714 0.2675844 0.8753966), wk = 0.0038314 k( 192) = ( 0.1875000 0.2516821 0.8936341), wk = 0.0038314 k( 193) = ( 0.1964286 0.2357797 0.9118715), wk = 0.0038314 k( 194) = ( 0.2053571 0.2198774 0.9301089), wk = 0.0038314 k( 195) = ( 0.2142857 0.2039750 0.9483463), wk = 0.0038314 k( 196) = ( 0.2232143 0.1880727 0.9665838), wk = 0.0038314 k( 197) = ( 0.2321429 0.1721704 0.9848212), wk = 0.0038314 k( 198) = ( 0.2410714 0.1562680 1.0030586), wk = 0.0038314 k( 199) = ( 0.2500000 0.1403657 1.0212961), wk = 0.0038314 k( 200) = ( 0.2500000 0.1403657 1.0212961), wk = 0.0038314 k( 201) = ( 0.2692308 0.1511630 1.0089132), wk = 0.0038314 k( 202) = ( 0.2884615 0.1619604 0.9965304), wk = 0.0038314 k( 203) = ( 0.3076923 0.1727578 0.9841476), wk = 0.0038314 k( 204) = ( 0.3269231 0.1835551 0.9717647), wk = 0.0038314 k( 205) = ( 0.3461538 0.1943525 0.9593819), wk = 0.0038314 k( 206) = ( 0.3653846 0.2051498 0.9469991), wk = 0.0038314 k( 207) = ( 0.3846154 0.2159472 0.9346162), wk = 0.0038314 k( 208) = ( 0.4038462 0.2267445 0.9222334), wk = 0.0038314 k( 209) = ( 0.4230769 0.2375419 0.9098505), wk = 0.0038314 k( 210) = ( 0.4423077 0.2483393 0.8974677), wk = 0.0038314 k( 211) = ( 0.4615385 0.2591366 0.8850849), wk = 0.0038314 k( 212) = ( 0.4807692 0.2699340 0.8727020), wk = 0.0038314 k( 213) = ( 0.5000000 0.2807313 0.8603192), wk = 0.0038314 k( 214) = ( 0.5000000 0.2807313 0.8603192), wk = 0.0038314 k( 215) = ( 0.5000000 0.2807313 0.8350157), wk = 0.0038314 k( 216) = ( 0.5000000 0.2807313 0.8097122), wk = 0.0038314 k( 217) = ( 0.5000000 0.2807313 0.7844087), wk = 0.0038314 k( 218) = ( 0.5000000 0.2807313 0.7591052), wk = 0.0038314 k( 219) = ( 0.5000000 0.2807313 0.7338017), wk = 0.0038314 k( 220) = ( 0.5000000 0.2807313 0.7084982), wk = 0.0038314 k( 221) = ( 0.5000000 0.2807313 0.6831947), wk = 0.0038314 k( 222) = ( 0.5000000 0.2807313 0.6578911), wk = 0.0038314 k( 223) = ( 0.5000000 0.2807313 0.6325876), wk = 0.0038314 k( 224) = ( 0.5000000 0.2807313 0.6072841), wk = 0.0038314 k( 225) = ( 0.5000000 0.2807313 0.5819806), wk = 0.0038314 k( 226) = ( 0.5000000 0.2807313 0.5566771), wk = 0.0038314 k( 227) = ( 0.5000000 0.2807313 0.5313736), wk = 0.0038314 k( 228) = ( 0.5000000 0.2807313 0.5060701), wk = 0.0038314 k( 229) = ( 0.5000000 0.2807313 0.4807666), wk = 0.0038314 k( 230) = ( 0.5000000 0.2807313 0.4554631), wk = 0.0038314 k( 231) = ( 0.5000000 0.2807313 0.4301596), wk = 0.0038314 k( 232) = ( 0.5000000 0.2807313 0.4048561), wk = 0.0038314 k( 233) = ( 0.5000000 0.2807313 0.3795526), wk = 0.0038314 k( 234) = ( 0.5000000 0.2807313 0.3542491), wk = 0.0038314 k( 235) = ( 0.5000000 0.2807313 0.3289456), wk = 0.0038314 k( 236) = ( 0.5000000 0.2807313 0.3036421), wk = 0.0038314 k( 237) = ( 0.5000000 0.2807313 0.2783386), wk = 0.0038314 k( 238) = ( 0.5000000 0.2807313 0.2530351), wk = 0.0038314 k( 239) = ( 0.5000000 0.2807313 0.2277316), wk = 0.0038314 k( 240) = ( 0.5000000 0.2807313 0.2024281), wk = 0.0038314 k( 241) = ( 0.5000000 0.2807313 0.1771245), wk = 0.0038314 k( 242) = ( 0.5000000 0.2807313 0.1518210), wk = 0.0038314 k( 243) = ( 0.5000000 0.2807313 0.1265175), wk = 0.0038314 k( 244) = ( 0.5000000 0.2807313 0.1012140), wk = 0.0038314 k( 245) = ( 0.5000000 0.2807313 0.0759105), wk = 0.0038314 k( 246) = ( 0.5000000 0.2807313 0.0506070), wk = 0.0038314 k( 247) = ( 0.5000000 0.2807313 0.0253035), wk = 0.0038314 k( 248) = ( 0.5000000 0.2807313 0.0000000), wk = 0.0038314 k( 249) = ( 0.0000000 0.0000000 1.0212961), wk = 0.0038314 k( 250) = ( 0.0208333 0.0116971 1.0212961), wk = 0.0038314 k( 251) = ( 0.0416667 0.0233943 1.0212961), wk = 0.0038314 k( 252) = ( 0.0625000 0.0350914 1.0212961), wk = 0.0038314 k( 253) = ( 0.0833333 0.0467886 1.0212961), wk = 0.0038314 k( 254) = ( 0.1041667 0.0584857 1.0212961), wk = 0.0038314 k( 255) = ( 0.1250000 0.0701828 1.0212961), wk = 0.0038314 k( 256) = ( 0.1458333 0.0818800 1.0212961), wk = 0.0038314 k( 257) = ( 0.1666667 0.0935771 1.0212961), wk = 0.0038314 k( 258) = ( 0.1875000 0.1052743 1.0212961), wk = 0.0038314 k( 259) = ( 0.2083333 0.1169714 1.0212961), wk = 0.0038314 k( 260) = ( 0.2291667 0.1286685 1.0212961), wk = 0.0038314 k( 261) = ( 0.2500000 0.1403657 1.0212961), wk = 0.0038314 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0038314 k( 2) = ( 0.0000000 0.0000000 0.0125000), wk = 0.0038314 k( 3) = ( 0.0000000 0.0000000 0.0250000), wk = 0.0038314 k( 4) = ( 0.0000000 0.0000000 0.0375000), wk = 0.0038314 k( 5) = ( 0.0000000 0.0000000 0.0500000), wk = 0.0038314 k( 6) = ( 0.0000000 0.0000000 0.0625000), wk = 0.0038314 k( 7) = ( 0.0000000 0.0000000 0.0750000), wk = 0.0038314 k( 8) = ( 0.0000000 0.0000000 0.0875000), wk = 0.0038314 k( 9) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0038314 k( 10) = ( 0.0000000 0.0000000 0.1125000), wk = 0.0038314 k( 11) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0038314 k( 12) = ( 0.0000000 0.0000000 0.1375000), wk = 0.0038314 k( 13) = ( 0.0000000 0.0000000 0.1500000), wk = 0.0038314 k( 14) = ( 0.0000000 0.0000000 0.1625000), wk = 0.0038314 k( 15) = ( 0.0000000 0.0000000 0.1750000), wk = 0.0038314 k( 16) = ( 0.0000000 0.0000000 0.1875000), wk = 0.0038314 k( 17) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0038314 k( 18) = ( 0.0000000 0.0000000 0.2125000), wk = 0.0038314 k( 19) = ( 0.0000000 0.0000000 0.2250000), wk = 0.0038314 k( 20) = ( 0.0000000 0.0000000 0.2375000), wk = 0.0038314 k( 21) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0038314 k( 22) = ( 0.0000000 0.0000000 0.2625000), wk = 0.0038314 k( 23) = ( 0.0000000 0.0000000 0.2750000), wk = 0.0038314 k( 24) = ( 0.0000000 0.0000000 0.2875000), wk = 0.0038314 k( 25) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0038314 k( 26) = ( 0.0000000 0.0000000 0.3125000), wk = 0.0038314 k( 27) = ( 0.0000000 0.0000000 0.3250000), wk = 0.0038314 k( 28) = ( 0.0000000 0.0000000 0.3375000), wk = 0.0038314 k( 29) = ( 0.0000000 0.0000000 0.3500000), wk = 0.0038314 k( 30) = ( 0.0000000 0.0000000 0.3625000), wk = 0.0038314 k( 31) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0038314 k( 32) = ( 0.0000000 0.0000000 0.3875000), wk = 0.0038314 k( 33) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0038314 k( 34) = ( 0.0000000 0.0000000 0.4125000), wk = 0.0038314 k( 35) = ( 0.0000000 0.0000000 0.4250000), wk = 0.0038314 k( 36) = ( 0.0000000 0.0000000 0.4375000), wk = 0.0038314 k( 37) = ( 0.0000000 0.0000000 0.4500000), wk = 0.0038314 k( 38) = ( 0.0000000 0.0000000 0.4625000), wk = 0.0038314 k( 39) = ( 0.0000000 0.0000000 0.4750000), wk = 0.0038314 k( 40) = ( 0.0000000 0.0000000 0.4875000), wk = 0.0038314 k( 41) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0038314 k( 42) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0038314 k( 43) = ( -0.0112586 0.0112586 0.5000000), wk = 0.0038314 k( 44) = ( -0.0225172 0.0225172 0.5000000), wk = 0.0038314 k( 45) = ( -0.0337758 0.0337758 0.5000000), wk = 0.0038314 k( 46) = ( -0.0450343 0.0450343 0.5000000), wk = 0.0038314 k( 47) = ( -0.0562929 0.0562929 0.5000000), wk = 0.0038314 k( 48) = ( -0.0675515 0.0675515 0.5000000), wk = 0.0038314 k( 49) = ( -0.0788101 0.0788101 0.5000000), wk = 0.0038314 k( 50) = ( -0.0788101 0.0788101 0.5000000), wk = 0.0038314 k( 51) = ( -0.0875849 0.0875849 0.4912252), wk = 0.0038314 k( 52) = ( -0.0963597 0.0963597 0.4824504), wk = 0.0038314 k( 53) = ( -0.1051345 0.1051345 0.4736756), wk = 0.0038314 k( 54) = ( -0.1139093 0.1139093 0.4649008), wk = 0.0038314 k( 55) = ( -0.1226840 0.1226840 0.4561261), wk = 0.0038314 k( 56) = ( -0.1314588 0.1314588 0.4473513), wk = 0.0038314 k( 57) = ( -0.1402336 0.1402336 0.4385765), wk = 0.0038314 k( 58) = ( -0.1490084 0.1490084 0.4298017), wk = 0.0038314 k( 59) = ( -0.1577832 0.1577832 0.4210269), wk = 0.0038314 k( 60) = ( -0.1665580 0.1665580 0.4122521), wk = 0.0038314 k( 61) = ( -0.1753328 0.1753328 0.4034773), wk = 0.0038314 k( 62) = ( -0.1841076 0.1841076 0.3947025), wk = 0.0038314 k( 63) = ( -0.1928824 0.1928824 0.3859277), wk = 0.0038314 k( 64) = ( -0.2016572 0.2016572 0.3771529), wk = 0.0038314 k( 65) = ( -0.2104319 0.2104319 0.3683782), wk = 0.0038314 k( 66) = ( -0.2192067 0.2192067 0.3596034), wk = 0.0038314 k( 67) = ( -0.2279815 0.2279815 0.3508286), wk = 0.0038314 k( 68) = ( -0.2367563 0.2367563 0.3420538), wk = 0.0038314 k( 69) = ( -0.2455311 0.2455311 0.3332790), wk = 0.0038314 k( 70) = ( -0.2543059 0.2543059 0.3245042), wk = 0.0038314 k( 71) = ( -0.2630807 0.2630807 0.3157294), wk = 0.0038314 k( 72) = ( -0.2718555 0.2718555 0.3069546), wk = 0.0038314 k( 73) = ( -0.2806303 0.2806303 0.2981798), wk = 0.0038314 k( 74) = ( -0.2894050 0.2894050 0.2894050), wk = 0.0038314 k( 75) = ( -0.2894050 0.2894050 0.2894050), wk = 0.0038314 k( 76) = ( -0.2806352 0.2806352 0.2806352), wk = 0.0038314 k( 77) = ( -0.2718654 0.2718653 0.2718654), wk = 0.0038314 k( 78) = ( -0.2630955 0.2630955 0.2630955), wk = 0.0038314 k( 79) = ( -0.2543257 0.2543257 0.2543256), wk = 0.0038314 k( 80) = ( -0.2455558 0.2455558 0.2455558), wk = 0.0038314 k( 81) = ( -0.2367859 0.2367859 0.2367859), wk = 0.0038314 k( 82) = ( -0.2280161 0.2280161 0.2280161), wk = 0.0038314 k( 83) = ( -0.2192463 0.2192463 0.2192463), wk = 0.0038314 k( 84) = ( -0.2104764 0.2104764 0.2104764), wk = 0.0038314 k( 85) = ( -0.2017066 0.2017066 0.2017066), wk = 0.0038314 k( 86) = ( -0.1929367 0.1929367 0.1929367), wk = 0.0038314 k( 87) = ( -0.1841668 0.1841669 0.1841668), wk = 0.0038314 k( 88) = ( -0.1753970 0.1753970 0.1753970), wk = 0.0038314 k( 89) = ( -0.1666272 0.1666271 0.1666271), wk = 0.0038314 k( 90) = ( -0.1578573 0.1578573 0.1578573), wk = 0.0038314 k( 91) = ( -0.1490875 0.1490875 0.1490875), wk = 0.0038314 k( 92) = ( -0.1403176 0.1403176 0.1403176), wk = 0.0038314 k( 93) = ( -0.1315477 0.1315477 0.1315477), wk = 0.0038314 k( 94) = ( -0.1227779 0.1227779 0.1227779), wk = 0.0038314 k( 95) = ( -0.1140080 0.1140081 0.1140080), wk = 0.0038314 k( 96) = ( -0.1052382 0.1052382 0.1052382), wk = 0.0038314 k( 97) = ( -0.0964683 0.0964683 0.0964683), wk = 0.0038314 k( 98) = ( -0.0876985 0.0876985 0.0876985), wk = 0.0038314 k( 99) = ( -0.0789287 0.0789287 0.0789286), wk = 0.0038314 k( 100) = ( -0.0701588 0.0701588 0.0701588), wk = 0.0038314 k( 101) = ( -0.0613889 0.0613889 0.0613890), wk = 0.0038314 k( 102) = ( -0.0526191 0.0526191 0.0526191), wk = 0.0038314 k( 103) = ( -0.0438492 0.0438493 0.0438493), wk = 0.0038314 k( 104) = ( -0.0350794 0.0350794 0.0350794), wk = 0.0038314 k( 105) = ( -0.0263096 0.0263096 0.0263096), wk = 0.0038314 k( 106) = ( -0.0175397 0.0175397 0.0175397), wk = 0.0038314 k( 107) = ( -0.0087698 0.0087698 0.0087698), wk = 0.0038314 k( 108) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0038314 k( 109) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0038314 k( 110) = ( 0.0217391 0.0217391 -0.0217391), wk = 0.0038314 k( 111) = ( 0.0434783 0.0434783 -0.0434783), wk = 0.0038314 k( 112) = ( 0.0652174 0.0652174 -0.0652174), wk = 0.0038314 k( 113) = ( 0.0869565 0.0869565 -0.0869565), wk = 0.0038314 k( 114) = ( 0.1086957 0.1086956 -0.1086956), wk = 0.0038314 k( 115) = ( 0.1304348 0.1304348 -0.1304348), wk = 0.0038314 k( 116) = ( 0.1521739 0.1521739 -0.1521739), wk = 0.0038314 k( 117) = ( 0.1739130 0.1739130 -0.1739130), wk = 0.0038314 k( 118) = ( 0.1956522 0.1956522 -0.1956522), wk = 0.0038314 k( 119) = ( 0.2173913 0.2173913 -0.2173913), wk = 0.0038314 k( 120) = ( 0.2391304 0.2391304 -0.2391304), wk = 0.0038314 k( 121) = ( 0.2608696 0.2608696 -0.2608696), wk = 0.0038314 k( 122) = ( 0.2826087 0.2826087 -0.2826087), wk = 0.0038314 k( 123) = ( 0.3043478 0.3043478 -0.3043478), wk = 0.0038314 k( 124) = ( 0.3260870 0.3260870 -0.3260870), wk = 0.0038314 k( 125) = ( 0.3478261 0.3478261 -0.3478261), wk = 0.0038314 k( 126) = ( 0.3695652 0.3695652 -0.3695652), wk = 0.0038314 k( 127) = ( 0.3913044 0.3913044 -0.3913043), wk = 0.0038314 k( 128) = ( 0.4130435 0.4130435 -0.4130435), wk = 0.0038314 k( 129) = ( 0.4347826 0.4347826 -0.4347826), wk = 0.0038314 k( 130) = ( 0.4565217 0.4565217 -0.4565217), wk = 0.0038314 k( 131) = ( 0.4782609 0.4782609 -0.4782609), wk = 0.0038314 k( 132) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0038314 k( 133) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0038314 k( 134) = ( 0.4912252 0.5087748 -0.4912252), wk = 0.0038314 k( 135) = ( 0.4824504 0.5175496 -0.4824504), wk = 0.0038314 k( 136) = ( 0.4736756 0.5263244 -0.4736756), wk = 0.0038314 k( 137) = ( 0.4649008 0.5350992 -0.4649008), wk = 0.0038314 k( 138) = ( 0.4561261 0.5438739 -0.4561260), wk = 0.0038314 k( 139) = ( 0.4473513 0.5526487 -0.4473513), wk = 0.0038314 k( 140) = ( 0.4385765 0.5614235 -0.4385765), wk = 0.0038314 k( 141) = ( 0.4298017 0.5701983 -0.4298017), wk = 0.0038314 k( 142) = ( 0.4210269 0.5789731 -0.4210269), wk = 0.0038314 k( 143) = ( 0.4122521 0.5877479 -0.4122521), wk = 0.0038314 k( 144) = ( 0.4034773 0.5965227 -0.4034773), wk = 0.0038314 k( 145) = ( 0.3947025 0.6052975 -0.3947025), wk = 0.0038314 k( 146) = ( 0.3859277 0.6140723 -0.3859277), wk = 0.0038314 k( 147) = ( 0.3771529 0.6228471 -0.3771529), wk = 0.0038314 k( 148) = ( 0.3683782 0.6316218 -0.3683781), wk = 0.0038314 k( 149) = ( 0.3596034 0.6403966 -0.3596034), wk = 0.0038314 k( 150) = ( 0.3508286 0.6491714 -0.3508286), wk = 0.0038314 k( 151) = ( 0.3420538 0.6579462 -0.3420538), wk = 0.0038314 k( 152) = ( 0.3332790 0.6667210 -0.3332790), wk = 0.0038314 k( 153) = ( 0.3245042 0.6754958 -0.3245042), wk = 0.0038314 k( 154) = ( 0.3157294 0.6842706 -0.3157294), wk = 0.0038314 k( 155) = ( 0.3069546 0.6930454 -0.3069546), wk = 0.0038314 k( 156) = ( 0.2981798 0.7018202 -0.2981798), wk = 0.0038314 k( 157) = ( 0.2894050 0.7105949 -0.2894050), wk = 0.0038314 k( 158) = ( 0.2894050 0.7105949 -0.2894050), wk = 0.0038314 k( 159) = ( 0.2652880 0.6930454 -0.2652880), wk = 0.0038314 k( 160) = ( 0.2411709 0.6754958 -0.2411709), wk = 0.0038314 k( 161) = ( 0.2170538 0.6579462 -0.2170538), wk = 0.0038314 k( 162) = ( 0.1929367 0.6403966 -0.1929367), wk = 0.0038314 k( 163) = ( 0.1688196 0.6228471 -0.1688196), wk = 0.0038314 k( 164) = ( 0.1447025 0.6052975 -0.1447025), wk = 0.0038314 k( 165) = ( 0.1205854 0.5877479 -0.1205854), wk = 0.0038314 k( 166) = ( 0.0964683 0.5701983 -0.0964684), wk = 0.0038314 k( 167) = ( 0.0723513 0.5526487 -0.0723513), wk = 0.0038314 k( 168) = ( 0.0482342 0.5350992 -0.0482342), wk = 0.0038314 k( 169) = ( 0.0241171 0.5175496 -0.0241171), wk = 0.0038314 k( 170) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0038314 k( 171) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0038314 k( 172) = ( 0.0089286 0.4910714 0.0089286), wk = 0.0038314 k( 173) = ( 0.0178571 0.4821429 0.0178571), wk = 0.0038314 k( 174) = ( 0.0267857 0.4732143 0.0267857), wk = 0.0038314 k( 175) = ( 0.0357143 0.4642857 0.0357143), wk = 0.0038314 k( 176) = ( 0.0446429 0.4553571 0.0446429), wk = 0.0038314 k( 177) = ( 0.0535714 0.4464286 0.0535714), wk = 0.0038314 k( 178) = ( 0.0625000 0.4375000 0.0625000), wk = 0.0038314 k( 179) = ( 0.0714286 0.4285714 0.0714286), wk = 0.0038314 k( 180) = ( 0.0803571 0.4196429 0.0803571), wk = 0.0038314 k( 181) = ( 0.0892857 0.4107143 0.0892857), wk = 0.0038314 k( 182) = ( 0.0982143 0.4017857 0.0982143), wk = 0.0038314 k( 183) = ( 0.1071429 0.3928571 0.1071429), wk = 0.0038314 k( 184) = ( 0.1160714 0.3839286 0.1160714), wk = 0.0038314 k( 185) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0038314 k( 186) = ( 0.1339286 0.3660714 0.1339286), wk = 0.0038314 k( 187) = ( 0.1428571 0.3571429 0.1428571), wk = 0.0038314 k( 188) = ( 0.1517857 0.3482143 0.1517857), wk = 0.0038314 k( 189) = ( 0.1607143 0.3392857 0.1607143), wk = 0.0038314 k( 190) = ( 0.1696429 0.3303571 0.1696429), wk = 0.0038314 k( 191) = ( 0.1785714 0.3214286 0.1785714), wk = 0.0038314 k( 192) = ( 0.1875000 0.3125000 0.1875000), wk = 0.0038314 k( 193) = ( 0.1964286 0.3035714 0.1964286), wk = 0.0038314 k( 194) = ( 0.2053571 0.2946429 0.2053571), wk = 0.0038314 k( 195) = ( 0.2142857 0.2857143 0.2142857), wk = 0.0038314 k( 196) = ( 0.2232143 0.2767857 0.2232143), wk = 0.0038314 k( 197) = ( 0.2321429 0.2678571 0.2321429), wk = 0.0038314 k( 198) = ( 0.2410714 0.2589286 0.2410714), wk = 0.0038314 k( 199) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0038314 k( 200) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0038314 k( 201) = ( 0.2692308 0.2692308 0.2247069), wk = 0.0038314 k( 202) = ( 0.2884615 0.2884615 0.1994138), wk = 0.0038314 k( 203) = ( 0.3076923 0.3076923 0.1741208), wk = 0.0038314 k( 204) = ( 0.3269231 0.3269231 0.1488277), wk = 0.0038314 k( 205) = ( 0.3461538 0.3461538 0.1235346), wk = 0.0038314 k( 206) = ( 0.3653846 0.3653846 0.0982415), wk = 0.0038314 k( 207) = ( 0.3846154 0.3846154 0.0729484), wk = 0.0038314 k( 208) = ( 0.4038462 0.4038461 0.0476553), wk = 0.0038314 k( 209) = ( 0.4230769 0.4230769 0.0223623), wk = 0.0038314 k( 210) = ( 0.4423077 0.4423077 -0.0029308), wk = 0.0038314 k( 211) = ( 0.4615385 0.4615385 -0.0282239), wk = 0.0038314 k( 212) = ( 0.4807692 0.4807692 -0.0535170), wk = 0.0038314 k( 213) = ( 0.5000000 0.5000000 -0.0788101), wk = 0.0038314 k( 214) = ( 0.5000000 0.5000000 -0.0788101), wk = 0.0038314 k( 215) = ( 0.5000000 0.5000000 -0.0911980), wk = 0.0038314 k( 216) = ( 0.5000000 0.5000000 -0.1035860), wk = 0.0038314 k( 217) = ( 0.5000000 0.5000000 -0.1159739), wk = 0.0038314 k( 218) = ( 0.5000000 0.5000000 -0.1283618), wk = 0.0038314 k( 219) = ( 0.5000000 0.5000000 -0.1407498), wk = 0.0038314 k( 220) = ( 0.5000000 0.5000000 -0.1531377), wk = 0.0038314 k( 221) = ( 0.5000000 0.5000000 -0.1655257), wk = 0.0038314 k( 222) = ( 0.5000000 0.5000000 -0.1779136), wk = 0.0038314 k( 223) = ( 0.5000000 0.5000000 -0.1903015), wk = 0.0038314 k( 224) = ( 0.5000000 0.5000000 -0.2026895), wk = 0.0038314 k( 225) = ( 0.5000000 0.5000000 -0.2150774), wk = 0.0038314 k( 226) = ( 0.5000000 0.5000000 -0.2274653), wk = 0.0038314 k( 227) = ( 0.5000000 0.5000000 -0.2398533), wk = 0.0038314 k( 228) = ( 0.5000000 0.5000000 -0.2522412), wk = 0.0038314 k( 229) = ( 0.5000000 0.5000000 -0.2646292), wk = 0.0038314 k( 230) = ( 0.5000000 0.5000000 -0.2770171), wk = 0.0038314 k( 231) = ( 0.5000000 0.5000000 -0.2894050), wk = 0.0038314 k( 232) = ( 0.5000000 0.5000000 -0.3017930), wk = 0.0038314 k( 233) = ( 0.5000000 0.5000000 -0.3141809), wk = 0.0038314 k( 234) = ( 0.5000000 0.5000000 -0.3265689), wk = 0.0038314 k( 235) = ( 0.5000000 0.5000000 -0.3389568), wk = 0.0038314 k( 236) = ( 0.5000000 0.5000000 -0.3513447), wk = 0.0038314 k( 237) = ( 0.5000000 0.5000000 -0.3637327), wk = 0.0038314 k( 238) = ( 0.5000000 0.5000000 -0.3761206), wk = 0.0038314 k( 239) = ( 0.5000000 0.5000000 -0.3885085), wk = 0.0038314 k( 240) = ( 0.5000000 0.5000000 -0.4008965), wk = 0.0038314 k( 241) = ( 0.5000000 0.5000000 -0.4132844), wk = 0.0038314 k( 242) = ( 0.5000000 0.5000000 -0.4256724), wk = 0.0038314 k( 243) = ( 0.5000000 0.5000000 -0.4380603), wk = 0.0038314 k( 244) = ( 0.5000000 0.5000000 -0.4504482), wk = 0.0038314 k( 245) = ( 0.5000000 0.5000000 -0.4628362), wk = 0.0038314 k( 246) = ( 0.5000000 0.5000000 -0.4752241), wk = 0.0038314 k( 247) = ( 0.5000000 0.5000000 -0.4876121), wk = 0.0038314 k( 248) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0038314 k( 249) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0038314 k( 250) = ( 0.0208333 0.0208333 0.4791667), wk = 0.0038314 k( 251) = ( 0.0416667 0.0416667 0.4583333), wk = 0.0038314 k( 252) = ( 0.0625000 0.0625000 0.4375000), wk = 0.0038314 k( 253) = ( 0.0833333 0.0833333 0.4166667), wk = 0.0038314 k( 254) = ( 0.1041667 0.1041667 0.3958333), wk = 0.0038314 k( 255) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0038314 k( 256) = ( 0.1458333 0.1458333 0.3541667), wk = 0.0038314 k( 257) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0038314 k( 258) = ( 0.1875000 0.1875000 0.3125000), wk = 0.0038314 k( 259) = ( 0.2083333 0.2083333 0.2916667), wk = 0.0038314 k( 260) = ( 0.2291667 0.2291667 0.2708333), wk = 0.0038314 k( 261) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0038314 Dense grid: 144973 G-vectors FFT dimensions: ( 90, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 510, 38) NL pseudopotentials 0.75 Mb ( 255, 192) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.02 Mb ( 2012) G-vector shells 0.01 Mb ( 989) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.18 Mb ( 510, 152) Each subspace H/S matrix 0.01 Mb ( 25, 25) Each matrix 0.22 Mb ( 192, 2, 38) The potential is recalculated from file : ./CsS.save/charge-density.dat Starting wfc are 36 randomized atomic wfcs + 2 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 4.0 secs Computing kpt #: 2 total cpu time spent up to now is 6.1 secs Computing kpt #: 3 total cpu time spent up to now is 8.2 secs Computing kpt #: 4 total cpu time spent up to now is 10.3 secs Computing kpt #: 5 total cpu time spent up to now is 12.4 secs Computing kpt #: 6 total cpu time spent up to now is 14.5 secs Computing kpt #: 7 total cpu time spent up to now is 16.6 secs Computing kpt #: 8 total cpu time spent up to now is 18.6 secs Computing kpt #: 9 total cpu time spent up to now is 20.7 secs Computing kpt #: 10 total cpu time spent up to now is 22.8 secs Computing kpt #: 11 total cpu time spent up to now is 25.0 secs Computing kpt #: 12 total cpu time spent up to now is 27.1 secs Computing kpt #: 13 total cpu time spent up to now is 29.3 secs Computing kpt #: 14 total cpu time spent up to now is 31.6 secs Computing kpt #: 15 total cpu time spent up to now is 33.9 secs Computing kpt #: 16 total cpu time spent up to now is 36.1 secs Computing kpt #: 17 total cpu time spent up to now is 38.3 secs Computing kpt #: 18 total cpu time spent up to now is 40.6 secs Computing kpt #: 19 total cpu time spent up to now is 43.1 secs Computing kpt #: 20 total cpu time spent up to now is 45.2 secs Computing kpt #: 21 total cpu time spent up to now is 47.0 secs Computing kpt #: 22 total cpu time spent up to now is 48.7 secs Computing kpt #: 23 total cpu time spent up to now is 50.4 secs Computing kpt #: 24 total cpu time spent up to now is 52.1 secs Computing kpt #: 25 total cpu time spent up to now is 53.8 secs Computing kpt #: 26 total cpu time spent up to now is 55.4 secs Computing kpt #: 27 total cpu time spent up to now is 57.1 secs Computing kpt #: 28 total cpu time spent up to now is 58.7 secs Computing kpt #: 29 total cpu time spent up to now is 60.4 secs Computing kpt #: 30 total cpu time spent up to now is 62.0 secs Computing kpt #: 31 total cpu time spent up to now is 63.7 secs Computing kpt #: 32 total cpu time spent up to now is 65.4 secs Computing kpt #: 33 total cpu time spent up to now is 67.3 secs Computing kpt #: 34 total cpu time spent up to now is 69.1 secs Computing kpt #: 35 total cpu time spent up to now is 71.1 secs Computing kpt #: 36 total cpu time spent up to now is 73.6 secs Computing kpt #: 37 total cpu time spent up to now is 76.8 secs Computing kpt #: 38 total cpu time spent up to now is 79.3 secs Computing kpt #: 39 total cpu time spent up to now is 81.8 secs Computing kpt #: 40 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 85.4 secs Computing kpt #: 41 total cpu time spent up to now is 87.1 secs Computing kpt #: 42 total cpu time spent up to now is 88.8 secs Computing kpt #: 43 total cpu time spent up to now is 90.5 secs Computing kpt #: 44 total cpu time spent up to now is 92.2 secs Computing kpt #: 45 total cpu time spent up to now is 93.9 secs Computing kpt #: 46 total cpu time spent up to now is 95.6 secs Computing kpt #: 47 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 99.2 secs Computing kpt #: 48 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 102.6 secs Computing kpt #: 49 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 106.4 secs Computing kpt #: 50 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 110.8 secs Computing kpt #: 51 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 114.6 secs Computing kpt #: 52 total cpu time spent up to now is 117.8 secs Computing kpt #: 53 total cpu time spent up to now is 120.4 secs Computing kpt #: 54 total cpu time spent up to now is 122.6 secs Computing kpt #: 55 total cpu time spent up to now is 124.9 secs Computing kpt #: 56 total cpu time spent up to now is 127.1 secs Computing kpt #: 57 total cpu time spent up to now is 129.5 secs Computing kpt #: 58 total cpu time spent up to now is 132.1 secs Computing kpt #: 59 total cpu time spent up to now is 134.7 secs Computing kpt #: 60 total cpu time spent up to now is 137.7 secs Computing kpt #: 61 total cpu time spent up to now is 140.2 secs Computing kpt #: 62 total cpu time spent up to now is 142.4 secs Computing kpt #: 63 total cpu time spent up to now is 144.6 secs Computing kpt #: 64 total cpu time spent up to now is 147.1 secs Computing kpt #: 65 total cpu time spent up to now is 149.3 secs Computing kpt #: 66 total cpu time spent up to now is 151.4 secs Computing kpt #: 67 total cpu time spent up to now is 153.6 secs Computing kpt #: 68 total cpu time spent up to now is 155.8 secs Computing kpt #: 69 total cpu time spent up to now is 157.8 secs Computing kpt #: 70 total cpu time spent up to now is 159.9 secs Computing kpt #: 71 total cpu time spent up to now is 162.2 secs Computing kpt #: 72 total cpu time spent up to now is 164.3 secs Computing kpt #: 73 total cpu time spent up to now is 166.6 secs Computing kpt #: 74 total cpu time spent up to now is 168.9 secs Computing kpt #: 75 total cpu time spent up to now is 171.1 secs Computing kpt #: 76 total cpu time spent up to now is 173.2 secs Computing kpt #: 77 total cpu time spent up to now is 175.3 secs Computing kpt #: 78 total cpu time spent up to now is 177.0 secs Computing kpt #: 79 total cpu time spent up to now is 178.7 secs Computing kpt #: 80 total cpu time spent up to now is 181.2 secs Computing kpt #: 81 total cpu time spent up to now is 183.5 secs Computing kpt #: 82 total cpu time spent up to now is 186.5 secs Computing kpt #: 83 total cpu time spent up to now is 188.6 secs Computing kpt #: 84 total cpu time spent up to now is 190.6 secs Computing kpt #: 85 total cpu time spent up to now is 192.4 secs Computing kpt #: 86 total cpu time spent up to now is 194.1 secs Computing kpt #: 87 total cpu time spent up to now is 196.1 secs Computing kpt #: 88 total cpu time spent up to now is 198.2 secs Computing kpt #: 89 total cpu time spent up to now is 200.1 secs Computing kpt #: 90 total cpu time spent up to now is 202.0 secs Computing kpt #: 91 total cpu time spent up to now is 204.0 secs Computing kpt #: 92 total cpu time spent up to now is 206.2 secs Computing kpt #: 93 total cpu time spent up to now is 208.2 secs Computing kpt #: 94 total cpu time spent up to now is 210.2 secs Computing kpt #: 95 total cpu time spent up to now is 212.3 secs Computing kpt #: 96 total cpu time spent up to now is 214.3 secs Computing kpt #: 97 total cpu time spent up to now is 216.4 secs Computing kpt #: 98 total cpu time spent up to now is 218.5 secs Computing kpt #: 99 total cpu time spent up to now is 220.5 secs Computing kpt #: 100 total cpu time spent up to now is 222.5 secs Computing kpt #: 101 total cpu time spent up to now is 224.6 secs Computing kpt #: 102 total cpu time spent up to now is 226.6 secs Computing kpt #: 103 total cpu time spent up to now is 228.7 secs Computing kpt #: 104 total cpu time spent up to now is 230.7 secs Computing kpt #: 105 total cpu time spent up to now is 232.8 secs Computing kpt #: 106 total cpu time spent up to now is 234.8 secs Computing kpt #: 107 total cpu time spent up to now is 236.5 secs Computing kpt #: 108 total cpu time spent up to now is 238.5 secs Computing kpt #: 109 total cpu time spent up to now is 240.5 secs Computing kpt #: 110 total cpu time spent up to now is 242.5 secs Computing kpt #: 111 total cpu time spent up to now is 244.7 secs Computing kpt #: 112 total cpu time spent up to now is 246.5 secs Computing kpt #: 113 total cpu time spent up to now is 248.1 secs Computing kpt #: 114 total cpu time spent up to now is 249.8 secs Computing kpt #: 115 total cpu time spent up to now is 251.4 secs Computing kpt #: 116 total cpu time spent up to now is 253.0 secs Computing kpt #: 117 total cpu time spent up to now is 254.5 secs Computing kpt #: 118 total cpu time spent up to now is 256.1 secs Computing kpt #: 119 total cpu time spent up to now is 257.8 secs Computing kpt #: 120 total cpu time spent up to now is 259.4 secs Computing kpt #: 121 total cpu time spent up to now is 261.1 secs Computing kpt #: 122 total cpu time spent up to now is 262.7 secs Computing kpt #: 123 total cpu time spent up to now is 264.4 secs Computing kpt #: 124 total cpu time spent up to now is 266.1 secs Computing kpt #: 125 total cpu time spent up to now is 267.8 secs Computing kpt #: 126 total cpu time spent up to now is 269.4 secs Computing kpt #: 127 total cpu time spent up to now is 271.1 secs Computing kpt #: 128 total cpu time spent up to now is 272.8 secs Computing kpt #: 129 total cpu time spent up to now is 274.4 secs Computing kpt #: 130 total cpu time spent up to now is 276.1 secs Computing kpt #: 131 total cpu time spent up to now is 277.8 secs Computing kpt #: 132 total cpu time spent up to now is 279.3 secs Computing kpt #: 133 total cpu time spent up to now is 280.9 secs Computing kpt #: 134 total cpu time spent up to now is 282.5 secs Computing kpt #: 135 total cpu time spent up to now is 284.1 secs Computing kpt #: 136 total cpu time spent up to now is 285.9 secs Computing kpt #: 137 total cpu time spent up to now is 287.5 secs Computing kpt #: 138 total cpu time spent up to now is 289.1 secs Computing kpt #: 139 total cpu time spent up to now is 290.9 secs Computing kpt #: 140 total cpu time spent up to now is 292.6 secs Computing kpt #: 141 total cpu time spent up to now is 294.3 secs Computing kpt #: 142 total cpu time spent up to now is 296.1 secs Computing kpt #: 143 total cpu time spent up to now is 298.1 secs Computing kpt #: 144 total cpu time spent up to now is 300.8 secs Computing kpt #: 145 total cpu time spent up to now is 303.4 secs Computing kpt #: 146 total cpu time spent up to now is 305.7 secs Computing kpt #: 147 total cpu time spent up to now is 307.9 secs Computing kpt #: 148 total cpu time spent up to now is 310.2 secs Computing kpt #: 149 total cpu time spent up to now is 312.5 secs Computing kpt #: 150 total cpu time spent up to now is 314.6 secs Computing kpt #: 151 total cpu time spent up to now is 316.8 secs Computing kpt #: 152 total cpu time spent up to now is 318.9 secs Computing kpt #: 153 total cpu time spent up to now is 321.1 secs Computing kpt #: 154 total cpu time spent up to now is 323.2 secs Computing kpt #: 155 total cpu time spent up to now is 325.5 secs Computing kpt #: 156 total cpu time spent up to now is 327.7 secs Computing kpt #: 157 total cpu time spent up to now is 329.9 secs Computing kpt #: 158 total cpu time spent up to now is 332.4 secs Computing kpt #: 159 total cpu time spent up to now is 334.6 secs Computing kpt #: 160 total cpu time spent up to now is 336.8 secs Computing kpt #: 161 total cpu time spent up to now is 339.1 secs Computing kpt #: 162 total cpu time spent up to now is 341.6 secs Computing kpt #: 163 total cpu time spent up to now is 343.8 secs Computing kpt #: 164 total cpu time spent up to now is 346.0 secs Computing kpt #: 165 total cpu time spent up to now is 348.3 secs Computing kpt #: 166 total cpu time spent up to now is 350.6 secs Computing kpt #: 167 total cpu time spent up to now is 352.9 secs Computing kpt #: 168 total cpu time spent up to now is 355.0 secs Computing kpt #: 169 total cpu time spent up to now is 357.2 secs Computing kpt #: 170 total cpu time spent up to now is 359.0 secs Computing kpt #: 171 total cpu time spent up to now is 361.1 secs Computing kpt #: 172 total cpu time spent up to now is 362.8 secs Computing kpt #: 173 total cpu time spent up to now is 364.4 secs Computing kpt #: 174 total cpu time spent up to now is 366.0 secs Computing kpt #: 175 total cpu time spent up to now is 367.6 secs Computing kpt #: 176 total cpu time spent up to now is 369.2 secs Computing kpt #: 177 total cpu time spent up to now is 370.8 secs Computing kpt #: 178 total cpu time spent up to now is 372.4 secs Computing kpt #: 179 total cpu time spent up to now is 374.0 secs Computing kpt #: 180 total cpu time spent up to now is 375.6 secs Computing kpt #: 181 total cpu time spent up to now is 377.2 secs Computing kpt #: 182 total cpu time spent up to now is 378.8 secs Computing kpt #: 183 total cpu time spent up to now is 380.8 secs Computing kpt #: 184 total cpu time spent up to now is 382.8 secs Computing kpt #: 185 total cpu time spent up to now is 384.4 secs Computing kpt #: 186 total cpu time spent up to now is 385.9 secs Computing kpt #: 187 total cpu time spent up to now is 387.4 secs Computing kpt #: 188 total cpu time spent up to now is 389.0 secs Computing kpt #: 189 total cpu time spent up to now is 390.5 secs Computing kpt #: 190 total cpu time spent up to now is 392.1 secs Computing kpt #: 191 total cpu time spent up to now is 393.7 secs Computing kpt #: 192 total cpu time spent up to now is 395.3 secs Computing kpt #: 193 total cpu time spent up to now is 397.0 secs Computing kpt #: 194 total cpu time spent up to now is 398.6 secs Computing kpt #: 195 total cpu time spent up to now is 400.2 secs Computing kpt #: 196 total cpu time spent up to now is 401.7 secs Computing kpt #: 197 total cpu time spent up to now is 403.3 secs Computing kpt #: 198 total cpu time spent up to now is 405.1 secs Computing kpt #: 199 total cpu time spent up to now is 407.2 secs Computing kpt #: 200 total cpu time spent up to now is 409.3 secs Computing kpt #: 201 total cpu time spent up to now is 411.0 secs Computing kpt #: 202 total cpu time spent up to now is 412.6 secs Computing kpt #: 203 total cpu time spent up to now is 414.2 secs Computing kpt #: 204 total cpu time spent up to now is 415.8 secs Computing kpt #: 205 total cpu time spent up to now is 417.4 secs Computing kpt #: 206 total cpu time spent up to now is 419.4 secs Computing kpt #: 207 total cpu time spent up to now is 421.5 secs Computing kpt #: 208 total cpu time spent up to now is 423.6 secs Computing kpt #: 209 total cpu time spent up to now is 425.8 secs Computing kpt #: 210 total cpu time spent up to now is 428.8 secs Computing kpt #: 211 total cpu time spent up to now is 431.1 secs Computing kpt #: 212 total cpu time spent up to now is 433.3 secs Computing kpt #: 213 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 436.9 secs Computing kpt #: 214 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 440.4 secs Computing kpt #: 215 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 444.9 secs Computing kpt #: 216 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 448.4 secs Computing kpt #: 217 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 452.1 secs Computing kpt #: 218 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 455.9 secs Computing kpt #: 219 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 460.1 secs Computing kpt #: 220 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 463.8 secs Computing kpt #: 221 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 467.6 secs Computing kpt #: 222 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 471.4 secs Computing kpt #: 223 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 475.2 secs Computing kpt #: 224 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 479.0 secs Computing kpt #: 225 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 482.7 secs Computing kpt #: 226 total cpu time spent up to now is 486.1 secs Computing kpt #: 227 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 489.7 secs Computing kpt #: 228 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 493.6 secs Computing kpt #: 229 total cpu time spent up to now is 496.7 secs Computing kpt #: 230 total cpu time spent up to now is 499.0 secs Computing kpt #: 231 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 502.8 secs Computing kpt #: 232 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 506.6 secs Computing kpt #: 233 total cpu time spent up to now is 509.9 secs Computing kpt #: 234 total cpu time spent up to now is 514.3 secs Computing kpt #: 235 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 519.1 secs Computing kpt #: 236 total cpu time spent up to now is 522.3 secs Computing kpt #: 237 total cpu time spent up to now is 525.5 secs Computing kpt #: 238 total cpu time spent up to now is 528.1 secs Computing kpt #: 239 total cpu time spent up to now is 530.3 secs Computing kpt #: 240 total cpu time spent up to now is 532.1 secs Computing kpt #: 241 total cpu time spent up to now is 534.0 secs Computing kpt #: 242 total cpu time spent up to now is 536.0 secs Computing kpt #: 243 total cpu time spent up to now is 537.7 secs Computing kpt #: 244 total cpu time spent up to now is 539.4 secs Computing kpt #: 245 total cpu time spent up to now is 541.2 secs Computing kpt #: 246 total cpu time spent up to now is 542.9 secs Computing kpt #: 247 total cpu time spent up to now is 544.6 secs Computing kpt #: 248 total cpu time spent up to now is 546.1 secs Computing kpt #: 249 total cpu time spent up to now is 547.8 secs Computing kpt #: 250 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 552.2 secs Computing kpt #: 251 total cpu time spent up to now is 555.3 secs Computing kpt #: 252 total cpu time spent up to now is 557.5 secs Computing kpt #: 253 total cpu time spent up to now is 560.5 secs Computing kpt #: 254 total cpu time spent up to now is 562.6 secs Computing kpt #: 255 total cpu time spent up to now is 564.3 secs Computing kpt #: 256 total cpu time spent up to now is 566.0 secs Computing kpt #: 257 total cpu time spent up to now is 567.6 secs Computing kpt #: 258 total cpu time spent up to now is 569.2 secs Computing kpt #: 259 total cpu time spent up to now is 570.9 secs Computing kpt #: 260 total cpu time spent up to now is 572.5 secs Computing kpt #: 261 total cpu time spent up to now is 574.6 secs ethr = 3.33E-08, avg # of iterations = 50.4 total cpu time spent up to now is 574.6 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 18091 PWs) bands (ev): -18.7532 -18.7532 -18.6908 -18.6908 -8.8253 -8.8253 -8.7029 -8.7029 -7.5602 -7.5602 -7.3581 -7.3581 -6.2147 -6.2147 -5.9671 -5.9671 -5.8761 -5.8761 -5.8504 -5.8504 0.6265 0.6265 1.0773 1.0773 1.1405 1.1405 1.2076 1.2076 1.2900 1.2900 1.4219 1.4219 4.1267 4.1267 5.5006 5.5006 5.7378 5.7378 k = 0.0000 0.0000 0.0255 ( 18087 PWs) bands (ev): -18.7532 -18.7532 -18.6908 -18.6908 -8.8254 -8.8254 -8.7030 -8.7030 -7.5601 -7.5601 -7.3581 -7.3581 -6.2146 -6.2146 -5.9672 -5.9672 -5.8760 -5.8760 -5.8504 -5.8504 0.6264 0.6264 1.0763 1.0763 1.1392 1.1392 1.2068 1.2068 1.2889 1.2889 1.4222 1.4222 4.1305 4.1305 5.5034 5.5034 5.7401 5.7401 k = 0.0000 0.0000 0.0511 ( 18111 PWs) bands (ev): -18.7531 -18.7531 -18.6909 -18.6909 -8.8257 -8.8257 -8.7034 -8.7034 -7.5598 -7.5598 -7.3581 -7.3581 -6.2142 -6.2142 -5.9675 -5.9675 -5.8758 -5.8758 -5.8502 -5.8502 0.6261 0.6261 1.0730 1.0730 1.1356 1.1356 1.2041 1.2041 1.2857 1.2857 1.4231 1.4231 4.1418 4.1418 5.5118 5.5118 5.7468 5.7468 k = 0.0000 0.0000 0.0766 ( 18111 PWs) bands (ev): -18.7530 -18.7530 -18.6910 -18.6910 -8.8261 -8.8261 -8.7040 -8.7040 -7.5592 -7.5592 -7.3582 -7.3582 -6.2136 -6.2136 -5.9680 -5.9680 -5.8755 -5.8755 -5.8500 -5.8500 0.6255 0.6255 1.0677 1.0677 1.1298 1.1298 1.1991 1.1991 1.2811 1.2811 1.4244 1.4244 4.1605 4.1605 5.5254 5.5254 5.7580 5.7580 k = 0.0000 0.0000 0.1021 ( 18115 PWs) bands (ev): -18.7528 -18.7528 -18.6911 -18.6911 -8.8266 -8.8266 -8.7048 -8.7048 -7.5585 -7.5585 -7.3583 -7.3583 -6.2127 -6.2127 -5.9688 -5.9688 -5.8751 -5.8751 -5.8496 -5.8496 0.6247 0.6247 1.0602 1.0602 1.1221 1.1221 1.1913 1.1913 1.2759 1.2759 1.4263 1.4263 4.1860 4.1860 5.5438 5.5438 5.7736 5.7736 k = 0.0000 0.0000 0.1277 ( 18117 PWs) bands (ev): -18.7525 -18.7525 -18.6913 -18.6913 -8.8273 -8.8273 -8.7058 -8.7058 -7.5575 -7.5575 -7.3585 -7.3585 -6.2116 -6.2116 -5.9697 -5.9697 -5.8746 -5.8746 -5.8491 -5.8491 0.6238 0.6238 1.0507 1.0507 1.1129 1.1129 1.1801 1.1801 1.2710 1.2710 1.4286 1.4286 4.2181 4.2181 5.5663 5.5663 5.7936 5.7936 k = 0.0000 0.0000 0.1532 ( 18127 PWs) bands (ev): -18.7521 -18.7521 -18.6915 -18.6915 -8.8281 -8.8281 -8.7070 -8.7070 -7.5564 -7.5564 -7.3588 -7.3588 -6.2103 -6.2103 -5.9709 -5.9709 -5.8741 -5.8741 -5.8485 -5.8485 0.6227 0.6227 1.0393 1.0393 1.1026 1.1026 1.1654 1.1654 1.2670 1.2670 1.4311 1.4311 4.2561 4.2561 5.5922 5.5922 5.8178 5.8178 k = 0.0000 0.0000 0.1787 ( 18127 PWs) bands (ev): -18.7518 -18.7518 -18.6917 -18.6917 -8.8289 -8.8289 -8.7084 -8.7084 -7.5551 -7.5551 -7.3591 -7.3591 -6.2088 -6.2088 -5.9723 -5.9723 -5.8737 -5.8737 -5.8478 -5.8478 0.6216 0.6216 1.0261 1.0261 1.0916 1.0916 1.1476 1.1476 1.2641 1.2641 1.4338 1.4338 4.2995 4.2995 5.6204 5.6204 5.8462 5.8462 k = 0.0000 0.0000 0.2043 ( 18135 PWs) bands (ev): -18.7513 -18.7513 -18.6920 -18.6920 -8.8298 -8.8298 -8.7099 -8.7099 -7.5537 -7.5537 -7.3596 -7.3596 -6.2071 -6.2071 -5.9740 -5.9740 -5.8733 -5.8733 -5.8469 -5.8469 0.6205 0.6205 1.0115 1.0115 1.0800 1.0800 1.1275 1.1275 1.2622 1.2622 1.4366 1.4366 4.3476 4.3476 5.6500 5.6500 5.8787 5.8787 k = 0.0000 0.0000 0.2298 ( 18133 PWs) bands (ev): -18.7508 -18.7508 -18.6923 -18.6923 -8.8307 -8.8307 -8.7115 -8.7115 -7.5522 -7.5522 -7.3603 -7.3603 -6.2053 -6.2053 -5.9759 -5.9759 -5.8731 -5.8731 -5.8460 -5.8460 0.6193 0.6193 0.9958 0.9958 1.0679 1.0679 1.1060 1.1060 1.2611 1.2611 1.4394 1.4394 4.3999 4.3999 5.6798 5.6798 5.9151 5.9151 k = 0.0000 0.0000 0.2553 ( 18149 PWs) bands (ev): -18.7502 -18.7502 -18.6926 -18.6926 -8.8316 -8.8316 -8.7132 -8.7132 -7.5505 -7.5505 -7.3611 -7.3611 -6.2032 -6.2032 -5.9782 -5.9782 -5.8730 -5.8730 -5.8451 -5.8451 0.6183 0.6183 0.9795 0.9795 1.0549 1.0549 1.0844 1.0844 1.2605 1.2605 1.4420 1.4420 4.4557 4.4557 5.7088 5.7088 5.9552 5.9552 k = 0.0000 0.0000 0.2809 ( 18151 PWs) bands (ev): -18.7496 -18.7496 -18.6930 -18.6930 -8.8323 -8.8323 -8.7149 -8.7149 -7.5488 -7.5488 -7.3622 -7.3622 -6.2011 -6.2011 -5.9807 -5.9807 -5.8730 -5.8730 -5.8442 -5.8442 0.6175 0.6175 0.9630 0.9630 1.0403 1.0403 1.0643 1.0643 1.2603 1.2603 1.4443 1.4443 4.5144 4.5144 5.7358 5.7358 5.9989 5.9989 k = 0.0000 0.0000 0.3064 ( 18143 PWs) bands (ev): -18.7490 -18.7490 -18.6934 -18.6934 -8.8330 -8.8330 -8.7167 -8.7167 -7.5471 -7.5471 -7.3634 -7.3634 -6.1988 -6.1988 -5.9836 -5.9836 -5.8731 -5.8731 -5.8434 -5.8434 0.6168 0.6168 0.9469 0.9469 1.0229 1.0229 1.0474 1.0474 1.2604 1.2604 1.4462 1.4462 4.5754 4.5754 5.7595 5.7595 6.0459 6.0459 k = 0.0000 0.0000 0.3319 ( 18135 PWs) bands (ev): -18.7482 -18.7482 -18.6939 -18.6939 -8.8335 -8.8335 -8.7184 -8.7184 -7.5453 -7.5453 -7.3649 -7.3649 -6.1965 -6.1965 -5.9867 -5.9867 -5.8734 -5.8734 -5.8428 -5.8428 0.6165 0.6165 0.9315 0.9315 1.0035 1.0035 1.0336 1.0336 1.2607 1.2607 1.4478 1.4478 4.6383 4.6383 5.7789 5.7789 6.0959 6.0959 k = 0.0000 0.0000 0.3575 ( 18129 PWs) bands (ev): -18.7475 -18.7475 -18.6944 -18.6944 -8.8338 -8.8338 -8.7201 -8.7201 -7.5435 -7.5435 -7.3667 -7.3667 -6.1940 -6.1940 -5.9902 -5.9902 -5.8739 -5.8739 -5.8423 -5.8423 0.6165 0.6165 0.9173 0.9173 0.9839 0.9839 1.0215 1.0215 1.2612 1.2612 1.4489 1.4489 4.7025 4.7025 5.7929 5.7929 6.1486 6.1486 k = 0.0000 0.0000 0.3830 ( 18121 PWs) bands (ev): -18.7467 -18.7467 -18.6949 -18.6949 -8.8340 -8.8340 -8.7218 -8.7218 -7.5416 -7.5416 -7.3688 -7.3688 -6.1915 -6.1915 -5.9940 -5.9940 -5.8745 -5.8745 -5.8421 -5.8421 0.6169 0.6169 0.9046 0.9046 0.9654 0.9654 1.0104 1.0104 1.2618 1.2618 1.4494 1.4494 4.7675 4.7675 5.8009 5.8009 6.2038 6.2038 k = 0.0000 0.0000 0.4085 ( 18133 PWs) bands (ev): -18.7458 -18.7458 -18.6955 -18.6955 -8.8338 -8.8338 -8.7233 -8.7233 -7.5399 -7.5399 -7.3711 -7.3711 -6.1889 -6.1889 -5.9982 -5.9982 -5.8753 -5.8753 -5.8423 -5.8423 0.6177 0.6177 0.8937 0.8937 0.9486 0.9486 0.9998 0.9998 1.2625 1.2625 1.4494 1.4494 4.8329 4.8329 5.8025 5.8025 6.2608 6.2608 k = 0.0000 0.0000 0.4341 ( 18125 PWs) bands (ev): -18.7449 -18.7449 -18.6961 -18.6961 -8.8334 -8.8334 -8.7248 -8.7248 -7.5381 -7.5381 -7.3738 -7.3738 -6.1863 -6.1863 -6.0026 -6.0026 -5.8762 -5.8762 -5.8427 -5.8427 0.6190 0.6190 0.8849 0.8849 0.9339 0.9339 0.9897 0.9897 1.2633 1.2633 1.4489 1.4489 4.8982 4.8982 5.7977 5.7977 6.3191 6.3191 k = 0.0000 0.0000 0.4596 ( 18123 PWs) bands (ev): -18.7440 -18.7440 -18.6967 -18.6967 -8.8327 -8.8327 -8.7262 -8.7262 -7.5364 -7.5364 -7.3768 -7.3768 -6.1836 -6.1836 -6.0074 -6.0074 -5.8773 -5.8773 -5.8436 -5.8436 0.6209 0.6209 0.8782 0.8782 0.9216 0.9216 0.9800 0.9800 1.2641 1.2641 1.4477 1.4477 4.9629 4.9629 5.7869 5.7869 6.3774 6.3774 k = 0.0000 0.0000 0.4851 ( 18117 PWs) bands (ev): -18.7430 -18.7430 -18.6973 -18.6973 -8.8317 -8.8317 -8.7274 -8.7274 -7.5347 -7.5347 -7.3801 -7.3801 -6.1809 -6.1809 -6.0124 -6.0124 -5.8786 -5.8786 -5.8448 -5.8448 0.6233 0.6233 0.8738 0.8738 0.9118 0.9118 0.9707 0.9707 1.2651 1.2651 1.4460 1.4460 5.0265 5.0265 5.7708 5.7708 6.3565 6.3565 k = 0.0000 0.0000 0.5106 ( 18103 PWs) bands (ev): -18.7420 -18.7420 -18.6980 -18.6980 -8.8304 -8.8304 -8.7286 -8.7286 -7.5331 -7.5331 -7.3837 -7.3837 -6.1783 -6.1783 -6.0176 -6.0176 -5.8801 -5.8801 -5.8464 -5.8464 0.6264 0.6264 0.8718 0.8718 0.9048 0.9048 0.9617 0.9617 1.2661 1.2661 1.4436 1.4436 5.0884 5.0884 5.7504 5.7504 6.3168 6.3168 k = 0.0000 0.0000 0.5362 ( 18103 PWs) bands (ev): -18.7410 -18.7410 -18.6988 -18.6988 -8.8287 -8.8287 -8.7296 -8.7296 -7.5315 -7.5315 -7.3877 -7.3877 -6.1756 -6.1756 -6.0231 -6.0231 -5.8818 -5.8818 -5.8484 -5.8484 0.6301 0.6301 0.8721 0.8721 0.9004 0.9004 0.9532 0.9532 1.2673 1.2673 1.4407 1.4407 5.1479 5.1479 5.7265 5.7265 6.2805 6.2805 k = 0.0000 0.0000 0.5617 ( 18119 PWs) bands (ev): -18.7399 -18.7399 -18.6995 -18.6995 -8.8267 -8.8267 -8.7306 -8.7306 -7.5299 -7.5299 -7.3919 -7.3919 -6.1729 -6.1729 -6.0288 -6.0288 -5.8836 -5.8836 -5.8508 -5.8508 0.6344 0.6344 0.8747 0.8747 0.8986 0.8986 0.9450 0.9450 1.2685 1.2685 1.4372 1.4372 5.2041 5.2041 5.6999 5.6999 6.2485 6.2485 k = 0.0000 0.0000 0.5872 ( 18125 PWs) bands (ev): -18.7388 -18.7388 -18.7003 -18.7003 -8.8243 -8.8243 -8.7315 -8.7315 -7.5284 -7.5284 -7.3964 -7.3964 -6.1703 -6.1703 -6.0346 -6.0346 -5.8856 -5.8856 -5.8535 -5.8535 0.6393 0.6393 0.8794 0.8794 0.8992 0.8992 0.9375 0.9375 1.2699 1.2699 1.4332 1.4332 5.2562 5.2562 5.6715 5.6715 6.2219 6.2219 k = 0.0000 0.0000 0.6128 ( 18121 PWs) bands (ev): -18.7377 -18.7377 -18.7012 -18.7012 -8.8217 -8.8217 -8.7323 -8.7323 -7.5269 -7.5269 -7.4012 -7.4012 -6.1677 -6.1677 -6.0405 -6.0405 -5.8877 -5.8877 -5.8565 -5.8565 0.6449 0.6449 0.8858 0.8858 0.9021 0.9021 0.9309 0.9309 1.2714 1.2714 1.4287 1.4287 5.3029 5.3029 5.6417 5.6417 6.2016 6.2016 k = 0.0000 0.0000 0.6383 ( 18121 PWs) bands (ev): -18.7365 -18.7365 -18.7020 -18.7020 -8.8187 -8.8187 -8.7330 -8.7330 -7.5254 -7.5254 -7.4062 -7.4062 -6.1651 -6.1651 -6.0465 -6.0465 -5.8900 -5.8900 -5.8597 -5.8597 0.6511 0.6511 0.8928 0.8928 0.9066 0.9066 0.9264 0.9264 1.2730 1.2730 1.4237 1.4237 5.3430 5.3430 5.6113 5.6113 6.1890 6.1890 k = 0.0000 0.0000 0.6638 ( 18127 PWs) bands (ev): -18.7354 -18.7354 -18.7029 -18.7029 -8.8154 -8.8154 -8.7338 -8.7338 -7.5239 -7.5239 -7.4114 -7.4114 -6.1626 -6.1626 -6.0526 -6.0526 -5.8923 -5.8923 -5.8632 -5.8632 0.6579 0.6579 0.8968 0.8968 0.9132 0.9132 0.9268 0.9268 1.2749 1.2749 1.4183 1.4183 5.3755 5.3755 5.5807 5.5807 6.1850 6.1850 k = 0.0000 0.0000 0.6894 ( 18142 PWs) bands (ev): -18.7342 -18.7342 -18.7039 -18.7039 -8.8119 -8.8119 -8.7346 -8.7346 -7.5223 -7.5223 -7.4168 -7.4168 -6.1600 -6.1600 -6.0586 -6.0586 -5.8946 -5.8946 -5.8668 -5.8668 0.6652 0.6652 0.8948 0.8948 0.9235 0.9235 0.9330 0.9330 1.2769 1.2769 1.4125 1.4125 5.3996 5.3996 5.5502 5.5502 6.1906 6.1906 k = 0.0000 0.0000 0.7149 ( 18152 PWs) bands (ev): -18.7330 -18.7330 -18.7048 -18.7048 -8.8081 -8.8081 -8.7354 -8.7354 -7.5207 -7.5207 -7.4223 -7.4223 -6.1576 -6.1576 -6.0646 -6.0646 -5.8969 -5.8969 -5.8705 -5.8705 0.6731 0.6731 0.8894 0.8894 0.9361 0.9361 0.9428 0.9428 1.2791 1.2791 1.4063 1.4063 5.4150 5.4150 5.5204 5.5204 6.2058 6.2058 k = 0.0000 0.0000 0.7404 ( 18168 PWs) bands (ev): -18.7318 -18.7318 -18.7058 -18.7058 -8.8042 -8.8042 -8.7363 -8.7363 -7.5189 -7.5189 -7.4279 -7.4279 -6.1551 -6.1551 -6.0706 -6.0706 -5.8992 -5.8992 -5.8743 -5.8743 0.6815 0.6815 0.8828 0.8828 0.9501 0.9501 0.9546 0.9546 1.2816 1.2816 1.3999 1.3999 5.4221 5.4221 5.4915 5.4915 6.2302 6.2302 k = 0.0000 0.0000 0.7660 ( 18174 PWs) bands (ev): -18.7305 -18.7305 -18.7068 -18.7068 -8.8000 -8.8000 -8.7373 -8.7373 -7.5171 -7.5171 -7.4337 -7.4337 -6.1527 -6.1527 -6.0764 -6.0764 -5.9013 -5.9013 -5.8781 -5.8781 0.6903 0.6903 0.8756 0.8756 0.9647 0.9647 0.9676 0.9676 1.2843 1.2843 1.3933 1.3933 5.4221 5.4221 5.4640 5.4640 6.2629 6.2629 k = 0.0000 0.0000 0.7915 ( 18172 PWs) bands (ev): -18.7293 -18.7293 -18.7079 -18.7079 -8.7958 -8.7958 -8.7384 -8.7384 -7.5151 -7.5151 -7.4394 -7.4394 -6.1502 -6.1502 -6.0821 -6.0821 -5.9033 -5.9033 -5.8818 -5.8818 0.6994 0.6994 0.8680 0.8680 0.9796 0.9796 0.9811 0.9811 1.2872 1.2872 1.3865 1.3865 5.4165 5.4165 5.4380 5.4380 6.3023 6.3023 k = 0.0000 0.0000 0.8170 ( 18168 PWs) bands (ev): -18.7281 -18.7281 -18.7089 -18.7089 -8.7914 -8.7914 -8.7397 -8.7397 -7.5129 -7.5129 -7.4452 -7.4452 -6.1478 -6.1478 -6.0877 -6.0877 -5.9050 -5.9050 -5.8855 -5.8855 0.7089 0.7089 0.8602 0.8602 0.9941 0.9941 0.9947 0.9947 1.2905 1.2905 1.3796 1.3796 5.4068 5.4068 5.4141 5.4141 6.3471 6.3471 k = 0.0000 0.0000 0.8426 ( 18158 PWs) bands (ev): -18.7268 -18.7268 -18.7100 -18.7100 -8.7871 -8.7871 -8.7412 -8.7412 -7.5106 -7.5106 -7.4509 -7.4509 -6.1453 -6.1453 -6.0931 -6.0931 -5.9065 -5.9065 -5.8890 -5.8890 0.7187 0.7187 0.8522 0.8522 1.0078 1.0078 1.0083 1.0083 1.2940 1.2940 1.3726 1.3726 5.3924 5.3924 5.3946 5.3946 6.3956 6.3956 k = 0.0000 0.0000 0.8681 ( 18170 PWs) bands (ev): -18.7256 -18.7256 -18.7111 -18.7111 -8.7827 -8.7827 -8.7429 -8.7429 -7.5080 -7.5080 -7.4565 -7.4565 -6.1427 -6.1427 -6.0982 -6.0982 -5.9077 -5.9077 -5.8923 -5.8923 0.7286 0.7286 0.8439 0.8439 1.0204 1.0204 1.0212 1.0212 1.2978 1.2978 1.3657 1.3657 5.3732 5.3732 5.3810 5.3810 6.4466 6.4466 k = 0.0000 0.0000 0.8936 ( 18176 PWs) bands (ev): -18.7243 -18.7243 -18.7122 -18.7122 -8.7784 -8.7784 -8.7449 -8.7449 -7.5051 -7.5051 -7.4621 -7.4621 -6.1400 -6.1400 -6.1032 -6.1032 -5.9085 -5.9085 -5.8954 -5.8954 0.7387 0.7387 0.8354 0.8354 1.0318 1.0318 1.0328 1.0328 1.3019 1.3019 1.3588 1.3588 5.3569 5.3569 5.3673 5.3673 6.4967 6.4967 k = 0.0000 0.0000 0.9192 ( 18170 PWs) bands (ev): -18.7231 -18.7231 -18.7134 -18.7134 -8.7741 -8.7741 -8.7471 -8.7471 -7.5020 -7.5020 -7.4674 -7.4674 -6.1372 -6.1372 -6.1079 -6.1079 -5.9089 -5.9089 -5.8983 -5.8983 0.7488 0.7488 0.8266 0.8266 1.0417 1.0417 1.0427 1.0427 1.3063 1.3063 1.3521 1.3521 5.3436 5.3436 5.3544 5.3544 6.5185 6.5185 k = 0.0000 0.0000 0.9447 ( 18168 PWs) bands (ev): -18.7218 -18.7218 -18.7145 -18.7145 -8.7700 -8.7700 -8.7496 -8.7496 -7.4986 -7.4986 -7.4726 -7.4726 -6.1343 -6.1343 -6.1124 -6.1124 -5.9090 -5.9090 -5.9009 -5.9009 0.7590 0.7590 0.8176 0.8176 1.0498 1.0498 1.0507 1.0507 1.3111 1.3111 1.3455 1.3455 5.3337 5.3337 5.3431 5.3431 6.5250 6.5250 k = 0.0000 0.0000 0.9702 ( 18164 PWs) bands (ev): -18.7206 -18.7206 -18.7157 -18.7157 -8.7660 -8.7660 -8.7524 -8.7524 -7.4950 -7.4950 -7.4776 -7.4776 -6.1312 -6.1312 -6.1166 -6.1166 -5.9086 -5.9086 -5.9031 -5.9031 0.7691 0.7691 0.8083 0.8083 1.0558 1.0558 1.0565 1.0565 1.3161 1.3161 1.3391 1.3391 5.3270 5.3270 5.3340 5.3340 6.5330 6.5330 k = 0.0000 0.0000 0.9958 ( 18150 PWs) bands (ev): -18.7194 -18.7194 -18.7169 -18.7169 -8.7623 -8.7623 -8.7554 -8.7554 -7.4910 -7.4910 -7.4823 -7.4823 -6.1279 -6.1279 -6.1206 -6.1206 -5.9078 -5.9078 -5.9051 -5.9051 0.7792 0.7792 0.7988 0.7988 1.0596 1.0596 1.0599 1.0599 1.3214 1.3214 1.3330 1.3330 5.3238 5.3238 5.3275 5.3275 6.5433 6.5433 k = 0.0000 0.0000 1.0213 ( 18130 PWs) bands (ev): -18.7181 -18.7181 -18.7181 -18.7181 -8.7587 -8.7587 -8.7587 -8.7587 -7.4868 -7.4868 -7.4868 -7.4868 -6.1244 -6.1244 -6.1244 -6.1244 -5.9066 -5.9066 -5.9066 -5.9066 0.7890 0.7890 0.7891 0.7891 1.0610 1.0610 1.0610 1.0610 1.3270 1.3270 1.3271 1.3271 5.3240 5.3240 5.3240 5.3240 6.5560 6.5560 k = 0.0000 0.0000 1.0213 ( 18130 PWs) bands (ev): -18.7181 -18.7181 -18.7181 -18.7181 -8.7587 -8.7587 -8.7587 -8.7587 -7.4868 -7.4868 -7.4868 -7.4868 -6.1244 -6.1244 -6.1244 -6.1244 -5.9066 -5.9066 -5.9066 -5.9066 0.7890 0.7890 0.7891 0.7891 1.0610 1.0610 1.0610 1.0610 1.3270 1.3270 1.3271 1.3271 5.3240 5.3240 5.3240 5.3240 6.5560 6.5560 k =-0.0113 0.0201 1.0213 ( 18158 PWs) bands (ev): -18.7181 -18.7181 -18.7181 -18.7181 -8.7589 -8.7589 -8.7588 -8.7588 -7.4868 -7.4868 -7.4866 -7.4866 -6.1257 -6.1257 -6.1227 -6.1227 -5.9082 -5.9082 -5.9050 -5.9050 0.7881 0.7881 0.7890 0.7890 1.0597 1.0597 1.0625 1.0625 1.3257 1.3257 1.3272 1.3272 5.3248 5.3248 5.3254 5.3254 6.5552 6.5555 k =-0.0225 0.0401 1.0213 ( 18152 PWs) bands (ev): -18.7182 -18.7182 -18.7182 -18.7182 -8.7593 -8.7593 -8.7591 -8.7591 -7.4865 -7.4865 -7.4861 -7.4861 -6.1266 -6.1266 -6.1207 -6.1207 -5.9096 -5.9096 -5.9032 -5.9032 0.7861 0.7861 0.7880 0.7880 1.0586 1.0586 1.0642 1.0642 1.3231 1.3231 1.3260 1.3260 5.3277 5.3277 5.3290 5.3290 6.5532 6.5533 k =-0.0338 0.0602 1.0213 ( 18160 PWs) bands (ev): -18.7182 -18.7182 -18.7182 -18.7182 -8.7600 -8.7600 -8.7596 -8.7596 -7.4859 -7.4859 -7.4854 -7.4854 -6.1273 -6.1273 -6.1183 -6.1183 -5.9109 -5.9109 -5.9012 -5.9012 0.7833 0.7833 0.7860 0.7860 1.0577 1.0577 1.0660 1.0660 1.3193 1.3193 1.3237 1.3237 5.3328 5.3328 5.3347 5.3347 6.5498 6.5502 k =-0.0450 0.0802 1.0213 ( 18176 PWs) bands (ev): -18.7182 -18.7182 -18.7182 -18.7182 -8.7608 -8.7608 -8.7603 -8.7603 -7.4851 -7.4851 -7.4844 -7.4844 -6.1275 -6.1275 -6.1156 -6.1156 -5.9120 -5.9120 -5.8992 -5.8992 0.7795 0.7795 0.7830 0.7830 1.0570 1.0570 1.0680 1.0680 1.3144 1.3144 1.3203 1.3203 5.3399 5.3399 5.3424 5.3424 6.5452 6.5453 k =-0.0563 0.1003 1.0213 ( 18184 PWs) bands (ev): -18.7183 -18.7183 -18.7183 -18.7183 -8.7619 -8.7619 -8.7612 -8.7612 -7.4841 -7.4841 -7.4832 -7.4832 -6.1275 -6.1275 -6.1126 -6.1126 -5.9130 -5.9130 -5.8970 -5.8970 0.7749 0.7749 0.7791 0.7791 1.0565 1.0565 1.0701 1.0701 1.3085 1.3085 1.3160 1.3160 5.3490 5.3490 5.3521 5.3521 6.5392 6.5397 k =-0.0676 0.1203 1.0213 ( 18176 PWs) bands (ev): -18.7183 -18.7183 -18.7183 -18.7183 -8.7631 -8.7631 -8.7623 -8.7623 -7.4828 -7.4828 -7.4817 -7.4817 -6.1271 -6.1271 -6.1094 -6.1094 -5.9139 -5.9139 -5.8948 -5.8948 0.7696 0.7696 0.7744 0.7744 1.0563 1.0563 1.0724 1.0724 1.3017 1.3017 1.3108 1.3108 5.3599 5.3599 5.3637 5.3637 6.5317 6.5336 k =-0.0788 0.1404 1.0213 ( 18172 PWs) bands (ev): -18.7184 -18.7184 -18.7184 -18.7184 -8.7645 -8.7645 -8.7636 -8.7636 -7.4813 -7.4813 -7.4801 -7.4801 -6.1265 -6.1265 -6.1058 -6.1058 -5.9146 -5.9146 -5.8924 -5.8924 0.7637 0.7637 0.7690 0.7690 1.0562 1.0562 1.0748 1.0748 1.2942 1.2942 1.3049 1.3049 5.3726 5.3726 5.3770 5.3770 6.5229 6.5242 k =-0.0788 0.1404 1.0213 ( 18172 PWs) bands (ev): -18.7184 -18.7184 -18.7184 -18.7184 -8.7645 -8.7645 -8.7636 -8.7636 -7.4813 -7.4813 -7.4801 -7.4801 -6.1265 -6.1265 -6.1058 -6.1058 -5.9146 -5.9146 -5.8924 -5.8924 0.7637 0.7637 0.7690 0.7690 1.0562 1.0562 1.0748 1.0748 1.2942 1.2942 1.3049 1.3049 5.3726 5.3726 5.3770 5.3770 6.5230 6.5237 k =-0.0876 0.1560 1.0034 ( 18167 PWs) bands (ev): -18.7192 -18.7192 -18.7176 -18.7176 -8.7676 -8.7676 -8.7628 -8.7628 -7.4824 -7.4824 -7.4763 -7.4763 -6.1260 -6.1260 -6.1026 -6.1026 -5.9151 -5.9151 -5.8905 -5.8905 0.7539 0.7539 0.7691 0.7691 1.0556 1.0556 1.0761 1.0761 1.2867 1.2867 1.3013 1.3013 5.3840 5.3840 5.3894 5.3894 6.5081 6.5081 k =-0.0964 0.1716 0.9854 ( 18163 PWs) bands (ev): -18.7201 -18.7201 -18.7169 -18.7169 -8.7712 -8.7712 -8.7618 -8.7618 -7.4837 -7.4837 -7.4718 -7.4718 -6.1257 -6.1257 -6.0986 -6.0986 -5.9153 -5.9153 -5.8883 -5.8883 0.7416 0.7416 0.7708 0.7708 1.0539 1.0539 1.0764 1.0764 1.2776 1.2776 1.2991 1.2991 5.3977 5.3977 5.4045 5.4045 6.4925 6.4925 k =-0.1051 0.1873 0.9675 ( 18152 PWs) bands (ev): -18.7210 -18.7210 -18.7161 -18.7161 -8.7751 -8.7751 -8.7611 -8.7611 -7.4849 -7.4849 -7.4671 -7.4671 -6.1256 -6.1256 -6.0942 -6.0942 -5.9152 -5.9152 -5.8859 -5.8859 0.7287 0.7287 0.7722 0.7722 1.0511 1.0511 1.0758 1.0758 1.2680 1.2680 1.2974 1.2974 5.4135 5.4135 5.4217 5.4217 6.4773 6.4773 k =-0.1139 0.2029 0.9496 ( 18154 PWs) bands (ev): -18.7218 -18.7218 -18.7155 -18.7155 -8.7790 -8.7790 -8.7605 -8.7605 -7.4857 -7.4857 -7.4623 -7.4623 -6.1254 -6.1254 -6.0894 -6.0894 -5.9150 -5.9150 -5.8834 -5.8834 0.7154 0.7154 0.7733 0.7733 1.0471 1.0471 1.0743 1.0743 1.2583 1.2583 1.2958 1.2958 5.4316 5.4316 5.4406 5.4406 6.4627 6.4627 k =-0.1227 0.2185 0.9317 ( 18144 PWs) bands (ev): -18.7227 -18.7227 -18.7148 -18.7148 -8.7829 -8.7829 -8.7601 -8.7601 -7.4864 -7.4864 -7.4574 -7.4574 -6.1251 -6.1251 -6.0843 -6.0843 -5.9144 -5.9144 -5.8807 -5.8807 0.7017 0.7017 0.7741 0.7741 1.0421 1.0421 1.0720 1.0720 1.2486 1.2486 1.2945 1.2945 5.4516 5.4516 5.4609 5.4609 6.4485 6.4485 k =-0.1315 0.2341 0.9138 ( 18146 PWs) bands (ev): -18.7235 -18.7235 -18.7142 -18.7142 -8.7870 -8.7870 -8.7599 -8.7599 -7.4869 -7.4869 -7.4525 -7.4525 -6.1249 -6.1249 -6.0790 -6.0790 -5.9137 -5.9137 -5.8780 -5.8780 0.6878 0.6878 0.7746 0.7746 1.0359 1.0359 1.0691 1.0691 1.2391 1.2391 1.2933 1.2933 5.4732 5.4732 5.4822 5.4822 6.4347 6.4347 k =-0.1402 0.2498 0.8958 ( 18148 PWs) bands (ev): -18.7243 -18.7243 -18.7136 -18.7136 -8.7910 -8.7910 -8.7598 -8.7598 -7.4872 -7.4872 -7.4476 -7.4476 -6.1245 -6.1245 -6.0735 -6.0735 -5.9128 -5.9128 -5.8752 -5.8752 0.6736 0.6736 0.7749 0.7749 1.0288 1.0288 1.0657 1.0657 1.2298 1.2298 1.2923 1.2923 5.4958 5.4958 5.5046 5.5046 6.4212 6.4212 k =-0.1490 0.2654 0.8779 ( 18170 PWs) bands (ev): -18.7251 -18.7251 -18.7130 -18.7130 -8.7950 -8.7950 -8.7599 -8.7599 -7.4874 -7.4874 -7.4427 -7.4427 -6.1241 -6.1241 -6.0680 -6.0680 -5.9116 -5.9116 -5.8723 -5.8723 0.6594 0.6594 0.7750 0.7750 1.0208 1.0208 1.0618 1.0618 1.2209 1.2209 1.2915 1.2915 5.5180 5.5180 5.5284 5.5284 6.4080 6.4080 k =-0.1578 0.2810 0.8600 ( 18168 PWs) bands (ev): -18.7258 -18.7258 -18.7125 -18.7125 -8.7990 -8.7990 -8.7601 -8.7601 -7.4874 -7.4874 -7.4378 -7.4378 -6.1237 -6.1237 -6.0624 -6.0624 -5.9104 -5.9104 -5.8695 -5.8695 0.6451 0.6451 0.7749 0.7749 1.0121 1.0121 1.0575 1.0575 1.2124 1.2124 1.2909 1.2909 5.5386 5.5386 5.5540 5.5540 6.3950 6.3950 k =-0.1666 0.2967 0.8421 ( 18156 PWs) bands (ev): -18.7265 -18.7265 -18.7120 -18.7120 -8.8028 -8.8028 -8.7603 -8.7603 -7.4873 -7.4873 -7.4330 -7.4330 -6.1232 -6.1232 -6.0569 -6.0569 -5.9090 -5.9090 -5.8666 -5.8666 0.6310 0.6310 0.7747 0.7747 1.0026 1.0026 1.0530 1.0530 1.2044 1.2044 1.2905 1.2905 5.5571 5.5571 5.5810 5.5810 6.3822 6.3822 k =-0.1753 0.3123 0.8241 ( 18150 PWs) bands (ev): -18.7272 -18.7272 -18.7115 -18.7115 -8.8066 -8.8066 -8.7607 -8.7607 -7.4871 -7.4871 -7.4284 -7.4284 -6.1227 -6.1227 -6.0514 -6.0514 -5.9076 -5.9076 -5.8638 -5.8638 0.6171 0.6171 0.7745 0.7745 0.9927 0.9927 1.0483 1.0483 1.1970 1.1970 1.2903 1.2903 5.5731 5.5731 5.6087 5.6087 6.3695 6.3695 k =-0.1841 0.3279 0.8062 ( 18160 PWs) bands (ev): -18.7279 -18.7279 -18.7110 -18.7110 -8.8102 -8.8102 -8.7611 -8.7611 -7.4869 -7.4869 -7.4240 -7.4240 -6.1221 -6.1221 -6.0460 -6.0460 -5.9061 -5.9061 -5.8611 -5.8611 0.6035 0.6035 0.7743 0.7743 0.9824 0.9824 1.0436 1.0436 1.1900 1.1900 1.2903 1.2903 5.5864 5.5864 5.6368 5.6368 6.3569 6.3569 k =-0.1929 0.3435 0.7883 ( 18157 PWs) bands (ev): -18.7285 -18.7285 -18.7106 -18.7106 -8.8136 -8.8136 -8.7616 -8.7616 -7.4865 -7.4865 -7.4198 -7.4198 -6.1216 -6.1216 -6.0409 -6.0409 -5.9046 -5.9046 -5.8585 -5.8585 0.5905 0.5905 0.7741 0.7741 0.9720 0.9720 1.0388 1.0388 1.1837 1.1837 1.2905 1.2905 5.5968 5.5968 5.6647 5.6647 6.3445 6.3445 k =-0.2017 0.3592 0.7704 ( 18151 PWs) bands (ev): -18.7290 -18.7290 -18.7103 -18.7103 -8.8169 -8.8169 -8.7621 -8.7621 -7.4862 -7.4862 -7.4158 -7.4158 -6.1211 -6.1211 -6.0359 -6.0359 -5.9031 -5.9031 -5.8560 -5.8560 0.5781 0.5781 0.7741 0.7741 0.9615 0.9615 1.0342 1.0342 1.1779 1.1779 1.2908 1.2908 5.6042 5.6042 5.6920 5.6920 6.3324 6.3324 k =-0.2104 0.3748 0.7524 ( 18143 PWs) bands (ev): -18.7295 -18.7295 -18.7099 -18.7099 -8.8199 -8.8199 -8.7626 -8.7626 -7.4858 -7.4858 -7.4120 -7.4120 -6.1206 -6.1206 -6.0313 -6.0313 -5.9016 -5.9016 -5.8536 -5.8536 0.5664 0.5664 0.7742 0.7742 0.9511 0.9511 1.0297 1.0297 1.1728 1.1728 1.2911 1.2911 5.6088 5.6088 5.7182 5.7182 6.3207 6.3207 k =-0.2192 0.3904 0.7345 ( 18145 PWs) bands (ev): -18.7300 -18.7300 -18.7096 -18.7096 -8.8226 -8.8226 -8.7631 -8.7631 -7.4854 -7.4854 -7.4086 -7.4086 -6.1201 -6.1201 -6.0269 -6.0269 -5.9003 -5.9003 -5.8514 -5.8514 0.5555 0.5555 0.7745 0.7745 0.9410 0.9410 1.0255 1.0255 1.1682 1.1682 1.2916 1.2916 5.6110 5.6110 5.7429 5.7429 6.3095 6.3095 k =-0.2280 0.4060 0.7166 ( 18148 PWs) bands (ev): -18.7304 -18.7304 -18.7094 -18.7094 -8.8251 -8.8251 -8.7636 -8.7636 -7.4850 -7.4850 -7.4055 -7.4055 -6.1196 -6.1196 -6.0230 -6.0230 -5.8991 -5.8991 -5.8494 -5.8494 0.5456 0.5456 0.7749 0.7749 0.9315 0.9315 1.0216 1.0216 1.1642 1.1642 1.2920 1.2920 5.6112 5.6112 5.7657 5.7657 6.2991 6.2991 k =-0.2368 0.4217 0.6987 ( 18152 PWs) bands (ev): -18.7308 -18.7308 -18.7092 -18.7092 -8.8273 -8.8273 -8.7640 -8.7640 -7.4846 -7.4846 -7.4028 -7.4028 -6.1192 -6.1192 -6.0195 -6.0195 -5.8980 -5.8980 -5.8476 -5.8476 0.5369 0.5369 0.7755 0.7755 0.9226 0.9226 1.0181 1.0181 1.1607 1.1607 1.2925 1.2925 5.6101 5.6101 5.7862 5.7862 6.2897 6.2897 k =-0.2455 0.4373 0.6808 ( 18141 PWs) bands (ev): -18.7311 -18.7311 -18.7090 -18.7090 -8.8292 -8.8292 -8.7644 -8.7644 -7.4843 -7.4843 -7.4005 -7.4005 -6.1189 -6.1189 -6.0164 -6.0164 -5.8970 -5.8970 -5.8460 -5.8460 0.5292 0.5292 0.7763 0.7763 0.9145 0.9145 1.0151 1.0151 1.1578 1.1578 1.2930 1.2930 5.6080 5.6080 5.8042 5.8042 6.2815 6.2815 k =-0.2543 0.4529 0.6628 ( 18143 PWs) bands (ev): -18.7314 -18.7314 -18.7088 -18.7088 -8.8308 -8.8308 -8.7648 -8.7648 -7.4840 -7.4840 -7.3985 -7.3985 -6.1186 -6.1186 -6.0139 -6.0139 -5.8962 -5.8962 -5.8447 -5.8447 0.5229 0.5229 0.7771 0.7771 0.9076 0.9076 1.0125 1.0125 1.1555 1.1555 1.2934 1.2934 5.6056 5.6056 5.8192 5.8192 6.2745 6.2745 k =-0.2631 0.4686 0.6449 ( 18154 PWs) bands (ev): -18.7316 -18.7316 -18.7087 -18.7087 -8.8320 -8.8320 -8.7650 -8.7650 -7.4838 -7.4838 -7.3970 -7.3970 -6.1183 -6.1183 -6.0119 -6.0119 -5.8956 -5.8956 -5.8436 -5.8436 0.5179 0.5179 0.7779 0.7779 0.9019 0.9019 1.0105 1.0105 1.1537 1.1537 1.2938 1.2938 5.6033 5.6033 5.8311 5.8311 6.2691 6.2691 k =-0.2719 0.4842 0.6270 ( 18154 PWs) bands (ev): -18.7317 -18.7317 -18.7086 -18.7086 -8.8329 -8.8329 -8.7652 -8.7652 -7.4836 -7.4836 -7.3959 -7.3959 -6.1181 -6.1181 -6.0104 -6.0104 -5.8951 -5.8951 -5.8429 -5.8429 0.5143 0.5143 0.7785 0.7785 0.8976 0.8976 1.0090 1.0090 1.1524 1.1524 1.2940 1.2940 5.6014 5.6014 5.8397 5.8397 6.2651 6.2651 k =-0.2806 0.4998 0.6091 ( 18152 PWs) bands (ev): -18.7318 -18.7318 -18.7085 -18.7085 -8.8334 -8.8334 -8.7653 -8.7653 -7.4835 -7.4835 -7.3952 -7.3952 -6.1180 -6.1180 -6.0095 -6.0095 -5.8949 -5.8949 -5.8424 -5.8424 0.5121 0.5121 0.7790 0.7790 0.8950 0.8950 1.0081 1.0081 1.1516 1.1516 1.2942 1.2942 5.6002 5.6002 5.8449 5.8449 6.2628 6.2628 k =-0.2894 0.5154 0.5911 ( 18157 PWs) bands (ev): -18.7318 -18.7318 -18.7085 -18.7085 -8.8336 -8.8336 -8.7654 -8.7654 -7.4835 -7.4835 -7.3950 -7.3950 -6.1180 -6.1180 -6.0092 -6.0092 -5.8948 -5.8948 -5.8423 -5.8423 0.5114 0.5114 0.7792 0.7792 0.8940 0.8940 1.0077 1.0077 1.1514 1.1514 1.2942 1.2942 5.5997 5.5997 5.8467 5.8467 6.2620 6.2620 k =-0.2894 0.5154 0.5911 ( 18157 PWs) bands (ev): -18.7318 -18.7318 -18.7085 -18.7085 -8.8336 -8.8336 -8.7654 -8.7654 -7.4835 -7.4835 -7.3950 -7.3950 -6.1180 -6.1180 -6.0092 -6.0092 -5.8948 -5.8948 -5.8423 -5.8423 0.5114 0.5114 0.7792 0.7792 0.8940 0.8940 1.0077 1.0077 1.1514 1.1514 1.2942 1.2942 5.5997 5.5997 5.8467 5.8467 6.2620 6.2620 k =-0.2806 0.4998 0.5732 ( 18151 PWs) bands (ev): -18.7326 -18.7326 -18.7076 -18.7076 -8.8359 -8.8359 -8.7641 -8.7641 -7.4862 -7.4862 -7.3921 -7.3921 -6.1217 -6.1217 -6.0079 -6.0079 -5.8922 -5.8922 -5.8414 -5.8414 0.5033 0.5033 0.7720 0.7720 0.8908 0.8908 1.0019 1.0019 1.1459 1.1459 1.3028 1.3028 5.5941 5.5941 5.8634 5.8634 6.2925 6.2925 k =-0.2719 0.4842 0.5553 ( 18155 PWs) bands (ev): -18.7334 -18.7334 -18.7067 -18.7067 -8.8380 -8.8380 -8.7627 -8.7627 -7.4890 -7.4890 -7.3894 -7.3894 -6.1255 -6.1255 -6.0066 -6.0066 -5.8895 -5.8895 -5.8407 -5.8407 0.4970 0.4970 0.7661 0.7661 0.8885 0.8885 0.9965 0.9965 1.1413 1.1413 1.3117 1.3117 5.5838 5.5838 5.8777 5.8777 6.3230 6.3230 k =-0.2631 0.4686 0.5374 ( 18175 PWs) bands (ev): -18.7342 -18.7342 -18.7059 -18.7059 -8.8398 -8.8398 -8.7611 -8.7611 -7.4918 -7.4918 -7.3867 -7.3867 -6.1294 -6.1294 -6.0054 -6.0054 -5.8868 -5.8868 -5.8402 -5.8402 0.4926 0.4926 0.7617 0.7617 0.8874 0.8874 0.9914 0.9914 1.1376 1.1376 1.3208 1.3208 5.5687 5.5687 5.8899 5.8899 6.3532 6.3532 k =-0.2543 0.4530 0.5195 ( 18171 PWs) bands (ev): -18.7351 -18.7351 -18.7050 -18.7050 -8.8414 -8.8414 -8.7594 -8.7594 -7.4948 -7.4948 -7.3842 -7.3842 -6.1334 -6.1334 -6.0041 -6.0041 -5.8842 -5.8842 -5.8398 -5.8398 0.4900 0.4900 0.7589 0.7589 0.8874 0.8874 0.9869 0.9869 1.1348 1.1348 1.3300 1.3300 5.5488 5.5488 5.9004 5.9004 6.3829 6.3829 k =-0.2456 0.4374 0.5016 ( 18151 PWs) bands (ev): -18.7359 -18.7359 -18.7041 -18.7041 -8.8427 -8.8427 -8.7576 -8.7576 -7.4978 -7.4978 -7.3818 -7.3818 -6.1374 -6.1374 -6.0028 -6.0028 -5.8816 -5.8816 -5.8395 -5.8395 0.4892 0.4892 0.7577 0.7577 0.8886 0.8886 0.9830 0.9830 1.1330 1.1330 1.3392 1.3392 5.5238 5.5238 5.9094 5.9094 6.4121 6.4121 k =-0.2368 0.4217 0.4837 ( 18157 PWs) bands (ev): -18.7368 -18.7368 -18.7033 -18.7033 -8.8437 -8.8437 -8.7557 -8.7557 -7.5009 -7.5009 -7.3795 -7.3795 -6.1415 -6.1415 -6.0015 -6.0015 -5.8791 -5.8791 -5.8394 -5.8394 0.4901 0.4901 0.7581 0.7581 0.8909 0.8909 0.9798 0.9798 1.1320 1.1320 1.3483 1.3483 5.4937 5.4937 5.9172 5.9172 6.4403 6.4403 k =-0.2280 0.4061 0.4657 ( 18139 PWs) bands (ev): -18.7377 -18.7377 -18.7024 -18.7024 -8.8445 -8.8445 -8.7536 -8.7536 -7.5040 -7.5040 -7.3774 -7.3774 -6.1457 -6.1457 -6.0002 -6.0002 -5.8768 -5.8768 -5.8394 -5.8394 0.4926 0.4926 0.7603 0.7603 0.8943 0.8943 0.9774 0.9774 1.1320 1.1320 1.3572 1.3572 5.4582 5.4582 5.9240 5.9240 6.4668 6.4668 k =-0.2192 0.3905 0.4478 ( 18127 PWs) bands (ev): -18.7386 -18.7386 -18.7016 -18.7016 -8.8450 -8.8450 -8.7514 -8.7514 -7.5071 -7.5071 -7.3754 -7.3754 -6.1498 -6.1498 -5.9989 -5.9989 -5.8746 -5.8746 -5.8395 -5.8395 0.4967 0.4967 0.7641 0.7641 0.8988 0.8988 0.9758 0.9758 1.1329 1.1329 1.3659 1.3659 5.4175 5.4175 5.9299 5.9299 6.4727 6.4727 k =-0.2105 0.3749 0.4299 ( 18127 PWs) bands (ev): -18.7394 -18.7394 -18.7008 -18.7008 -8.8453 -8.8453 -8.7491 -8.7491 -7.5103 -7.5103 -7.3735 -7.3735 -6.1540 -6.1540 -5.9975 -5.9975 -5.8727 -5.8727 -5.8398 -5.8398 0.5022 0.5022 0.7697 0.7697 0.9045 0.9045 0.9753 0.9753 1.1347 1.1347 1.3743 1.3743 5.3717 5.3717 5.9349 5.9349 6.4660 6.4660 k =-0.2017 0.3593 0.4120 ( 18117 PWs) bands (ev): -18.7403 -18.7403 -18.7000 -18.7000 -8.8454 -8.8454 -8.7468 -8.7468 -7.5135 -7.5135 -7.3717 -7.3717 -6.1581 -6.1581 -5.9961 -5.9961 -5.8709 -5.8709 -5.8401 -5.8401 0.5088 0.5088 0.7769 0.7769 0.9112 0.9112 0.9758 0.9758 1.1373 1.1373 1.3823 1.3823 5.3209 5.3209 5.9389 5.9389 6.4549 6.4549 k =-0.1929 0.3436 0.3941 ( 18117 PWs) bands (ev): -18.7412 -18.7412 -18.6993 -18.6993 -8.8452 -8.8452 -8.7443 -8.7443 -7.5167 -7.5167 -7.3701 -7.3701 -6.1622 -6.1622 -5.9947 -5.9947 -5.8694 -5.8694 -5.8405 -5.8405 0.5165 0.5165 0.7857 0.7857 0.9189 0.9189 0.9775 0.9775 1.1407 1.1407 1.3899 1.3899 5.2655 5.2655 5.9417 5.9417 6.4390 6.4390 k =-0.1842 0.3280 0.3762 ( 18127 PWs) bands (ev): -18.7421 -18.7421 -18.6986 -18.6986 -8.8449 -8.8449 -8.7418 -8.7418 -7.5198 -7.5198 -7.3687 -7.3687 -6.1663 -6.1663 -5.9932 -5.9932 -5.8681 -5.8681 -5.8410 -5.8410 0.5250 0.5250 0.7961 0.7961 0.9275 0.9275 0.9805 0.9805 1.1449 1.1449 1.3970 1.3970 5.2060 5.2060 5.9430 5.9430 6.4175 6.4175 k =-0.1754 0.3124 0.3583 ( 18117 PWs) bands (ev): -18.7430 -18.7430 -18.6979 -18.6979 -8.8443 -8.8443 -8.7392 -8.7392 -7.5230 -7.5230 -7.3673 -7.3673 -6.1702 -6.1702 -5.9917 -5.9917 -5.8671 -5.8671 -5.8415 -5.8415 0.5340 0.5340 0.8079 0.8079 0.9371 0.9371 0.9850 0.9850 1.1498 1.1498 1.4036 1.4036 5.1429 5.1429 5.9425 5.9425 6.3896 6.3896 k =-0.1666 0.2968 0.3404 ( 18123 PWs) bands (ev): -18.7438 -18.7438 -18.6972 -18.6972 -8.8436 -8.8436 -8.7365 -8.7365 -7.5260 -7.5260 -7.3661 -7.3661 -6.1741 -6.1741 -5.9901 -5.9901 -5.8664 -5.8664 -5.8420 -5.8420 0.5433 0.5433 0.8212 0.8212 0.9475 0.9475 0.9910 0.9910 1.1553 1.1553 1.4096 1.4096 5.0769 5.0769 5.9395 5.9395 6.3552 6.3552 k =-0.1579 0.2812 0.3224 ( 18117 PWs) bands (ev): -18.7447 -18.7447 -18.6965 -18.6965 -8.8427 -8.8427 -8.7339 -8.7339 -7.5291 -7.5291 -7.3650 -7.3650 -6.1779 -6.1779 -5.9885 -5.9885 -5.8660 -5.8660 -5.8426 -5.8426 0.5528 0.5528 0.8357 0.8357 0.9585 0.9585 0.9986 0.9986 1.1614 1.1614 1.4149 1.4149 5.0086 5.0086 5.9334 5.9334 6.3152 6.3152 k =-0.1491 0.2655 0.3045 ( 18129 PWs) bands (ev): -18.7455 -18.7455 -18.6959 -18.6959 -8.8416 -8.8416 -8.7312 -8.7312 -7.5320 -7.5320 -7.3640 -7.3640 -6.1815 -6.1815 -5.9869 -5.9869 -5.8658 -5.8658 -5.8431 -5.8431 0.5620 0.5620 0.8513 0.8513 0.9702 0.9702 1.0079 1.0079 1.1681 1.1681 1.4197 1.4197 4.9387 4.9387 5.9236 5.9236 6.2710 6.2710 k =-0.1403 0.2499 0.2866 ( 18127 PWs) bands (ev): -18.7463 -18.7463 -18.6954 -18.6954 -8.8405 -8.8405 -8.7286 -8.7286 -7.5349 -7.5349 -7.3631 -7.3631 -6.1850 -6.1850 -5.9853 -5.9853 -5.8659 -5.8659 -5.8437 -5.8437 0.5710 0.5710 0.8679 0.8679 0.9823 0.9823 1.0190 1.0190 1.1751 1.1751 1.4237 1.4237 4.8680 4.8680 5.9095 5.9095 6.2240 6.2240 k =-0.1315 0.2343 0.2687 ( 18123 PWs) bands (ev): -18.7470 -18.7470 -18.6948 -18.6948 -8.8393 -8.8393 -8.7260 -8.7260 -7.5377 -7.5377 -7.3623 -7.3623 -6.1884 -6.1884 -5.9837 -5.9837 -5.8662 -5.8662 -5.8442 -5.8442 0.5793 0.5793 0.8853 0.8853 0.9948 0.9948 1.0317 1.0317 1.1825 1.1825 1.4271 1.4271 4.7970 4.7970 5.8907 5.8907 6.1758 6.1758 k =-0.1228 0.2187 0.2508 ( 18125 PWs) bands (ev): -18.7478 -18.7478 -18.6943 -18.6943 -8.8380 -8.8380 -8.7234 -8.7234 -7.5404 -7.5404 -7.3616 -7.3616 -6.1916 -6.1916 -5.9820 -5.9820 -5.8667 -5.8667 -5.8447 -5.8447 0.5870 0.5870 0.9033 0.9033 1.0074 1.0074 1.0460 1.0460 1.1902 1.1902 1.4298 1.4298 4.7266 4.7266 5.8670 5.8670 6.1274 6.1274 k =-0.1140 0.2031 0.2329 ( 18105 PWs) bands (ev): -18.7485 -18.7485 -18.6938 -18.6938 -8.8367 -8.8367 -8.7210 -8.7210 -7.5429 -7.5429 -7.3610 -7.3610 -6.1946 -6.1946 -5.9804 -5.9804 -5.8674 -5.8674 -5.8453 -5.8453 0.5940 0.5940 0.9217 0.9217 1.0202 1.0202 1.0617 1.0617 1.1982 1.1982 1.4318 1.4318 4.6573 4.6573 5.8387 5.8387 6.0799 6.0799 k =-0.1052 0.1874 0.2150 ( 18107 PWs) bands (ev): -18.7491 -18.7491 -18.6934 -18.6934 -8.8353 -8.8353 -8.7186 -8.7186 -7.5453 -7.5453 -7.3605 -7.3605 -6.1975 -6.1975 -5.9788 -5.9788 -5.8682 -5.8682 -5.8458 -5.8458 0.6001 0.6001 0.9403 0.9403 1.0329 1.0329 1.0784 1.0784 1.2063 1.2063 1.4332 1.4332 4.5898 4.5898 5.8066 5.8066 6.0338 6.0338 k =-0.0965 0.1718 0.1970 ( 18113 PWs) bands (ev): -18.7498 -18.7498 -18.6930 -18.6930 -8.8340 -8.8340 -8.7163 -8.7163 -7.5476 -7.5476 -7.3600 -7.3600 -6.2001 -6.2001 -5.9772 -5.9772 -5.8691 -5.8691 -5.8463 -5.8463 0.6054 0.6054 0.9588 0.9588 1.0454 1.0454 1.0957 1.0957 1.2146 1.2146 1.4339 1.4339 4.5246 4.5246 5.7715 5.7715 5.9899 5.9899 k =-0.0877 0.1562 0.1791 ( 18113 PWs) bands (ev): -18.7503 -18.7503 -18.6926 -18.6926 -8.8327 -8.8327 -8.7141 -8.7141 -7.5497 -7.5497 -7.3596 -7.3596 -6.2026 -6.2026 -5.9757 -5.9757 -5.8700 -5.8700 -5.8468 -5.8468 0.6100 0.6100 0.9768 0.9768 1.0579 1.0579 1.1131 1.1131 1.2230 1.2230 1.4339 1.4339 4.4626 4.4626 5.7348 5.7348 5.9486 5.9486 k =-0.0789 0.1406 0.1612 ( 18103 PWs) bands (ev): -18.7509 -18.7509 -18.6923 -18.6923 -8.8315 -8.8315 -8.7121 -8.7121 -7.5516 -7.5516 -7.3593 -7.3593 -6.2049 -6.2049 -5.9743 -5.9743 -5.8710 -5.8710 -5.8474 -5.8474 0.6138 0.6138 0.9942 0.9942 1.0700 1.0700 1.1302 1.1302 1.2316 1.2316 1.4334 1.4334 4.4041 4.4041 5.6977 5.6977 5.9103 5.9103 k =-0.0702 0.1250 0.1433 ( 18123 PWs) bands (ev): -18.7514 -18.7514 -18.6920 -18.6920 -8.8303 -8.8303 -8.7103 -8.7103 -7.5534 -7.5534 -7.3590 -7.3590 -6.2069 -6.2069 -5.9729 -5.9729 -5.8719 -5.8719 -5.8479 -5.8479 0.6170 0.6170 1.0106 1.0106 1.0818 1.0818 1.1464 1.1464 1.2402 1.2402 1.4324 1.4324 4.3498 4.3498 5.6614 5.6614 5.8753 5.8753 k =-0.0614 0.1093 0.1254 ( 18115 PWs) bands (ev): -18.7518 -18.7518 -18.6917 -18.6917 -8.8292 -8.8292 -8.7086 -8.7086 -7.5550 -7.5550 -7.3588 -7.3588 -6.2087 -6.2087 -5.9716 -5.9716 -5.8728 -5.8728 -5.8484 -5.8484 0.6196 0.6196 1.0256 1.0256 1.0931 1.0931 1.1612 1.1612 1.2490 1.2490 1.4311 1.4311 4.3003 4.3003 5.6271 5.6271 5.8438 5.8438 k =-0.0526 0.0937 0.1075 ( 18119 PWs) bands (ev): -18.7522 -18.7522 -18.6915 -18.6915 -8.8282 -8.8282 -8.7071 -8.7071 -7.5563 -7.5563 -7.3586 -7.3586 -6.2103 -6.2103 -5.9705 -5.9705 -5.8736 -5.8736 -5.8489 -5.8489 0.6216 0.6216 1.0391 1.0391 1.1039 1.1039 1.1741 1.1741 1.2577 1.2577 1.4294 1.4294 4.2561 4.2561 5.5956 5.5956 5.8162 5.8162 k =-0.0438 0.0781 0.0896 ( 18105 PWs) bands (ev): -18.7525 -18.7525 -18.6913 -18.6913 -8.8274 -8.8274 -8.7058 -8.7058 -7.5575 -7.5575 -7.3584 -7.3584 -6.2116 -6.2116 -5.9695 -5.9695 -5.8743 -5.8743 -5.8493 -5.8493 0.6233 0.6233 1.0507 1.0507 1.1138 1.1138 1.1849 1.1849 1.2661 1.2661 1.4276 1.4276 4.2177 4.2177 5.5678 5.5678 5.7925 5.7925 k =-0.0351 0.0625 0.0717 ( 18115 PWs) bands (ev): -18.7528 -18.7528 -18.6911 -18.6911 -8.8267 -8.8267 -8.7048 -8.7048 -7.5585 -7.5585 -7.3583 -7.3583 -6.2127 -6.2127 -5.9687 -5.9687 -5.8750 -5.8750 -5.8497 -5.8497 0.6245 0.6245 1.0602 1.0602 1.1226 1.1226 1.1935 1.1935 1.2739 1.2739 1.4259 1.4259 4.1855 4.1855 5.5442 5.5442 5.7730 5.7730 k =-0.0263 0.0469 0.0537 ( 18129 PWs) bands (ev): -18.7530 -18.7530 -18.6910 -18.6910 -8.8261 -8.8261 -8.7039 -8.7039 -7.5592 -7.5592 -7.3582 -7.3582 -6.2136 -6.2136 -5.9680 -5.9680 -5.8755 -5.8755 -5.8500 -5.8500 0.6254 0.6254 1.0677 1.0677 1.1301 1.1301 1.1998 1.1998 1.2805 1.2805 1.4243 1.4243 4.1601 4.1601 5.5254 5.5254 5.7577 5.7577 k =-0.0175 0.0312 0.0358 ( 18121 PWs) bands (ev): -18.7531 -18.7531 -18.6909 -18.6909 -8.8257 -8.8257 -8.7033 -8.7033 -7.5598 -7.5598 -7.3581 -7.3581 -6.2142 -6.2142 -5.9675 -5.9675 -5.8758 -5.8758 -5.8502 -5.8502 0.6261 0.6261 1.0731 1.0731 1.1357 1.1357 1.2042 1.2042 1.2857 1.2857 1.4230 1.4230 4.1416 4.1416 5.5117 5.5117 5.7467 5.7467 k =-0.0088 0.0156 0.0179 ( 18091 PWs) bands (ev): -18.7532 -18.7532 -18.6908 -18.6908 -8.8254 -8.8254 -8.7030 -8.7030 -7.5601 -7.5601 -7.3581 -7.3581 -6.2146 -6.2146 -5.9672 -5.9672 -5.8760 -5.8760 -5.8504 -5.8504 0.6264 0.6264 1.0763 1.0763 1.1393 1.1393 1.2068 1.2068 1.2889 1.2889 1.4222 1.4222 4.1305 4.1305 5.5034 5.5034 5.7400 5.8678 k = 0.0000 0.0000 0.0000 ( 18091 PWs) bands (ev): -18.7532 -18.7532 -18.6908 -18.6908 -8.8253 -8.8253 -8.7029 -8.7029 -7.5602 -7.5602 -7.3581 -7.3581 -6.2147 -6.2147 -5.9671 -5.9671 -5.8761 -5.8761 -5.8504 -5.8504 0.6265 0.6265 1.0773 1.0773 1.1405 1.1405 1.2076 1.2076 1.2900 1.2900 1.4219 1.4219 4.1267 4.1267 5.5006 5.5006 5.7378 5.7378 k = 0.0000 0.0000 0.0000 ( 18091 PWs) bands (ev): -18.7532 -18.7532 -18.6908 -18.6908 -8.8253 -8.8253 -8.7029 -8.7029 -7.5602 -7.5602 -7.3581 -7.3581 -6.2147 -6.2147 -5.9671 -5.9671 -5.8761 -5.8761 -5.8504 -5.8504 0.6265 0.6265 1.0773 1.0773 1.1405 1.1405 1.2076 1.2076 1.2900 1.2900 1.4219 1.4219 4.1267 4.1267 5.5006 5.5006 5.7378 5.7378 k = 0.0217 0.0122 0.0000 ( 18082 PWs) bands (ev): -18.7532 -18.7532 -18.6909 -18.6909 -8.8252 -8.8252 -8.7030 -8.7030 -7.5599 -7.5599 -7.3583 -7.3583 -6.2144 -6.2144 -5.9671 -5.9671 -5.8761 -5.8761 -5.8507 -5.8507 0.6272 0.6272 1.0772 1.0772 1.1395 1.1395 1.2087 1.2087 1.2903 1.2903 1.4203 1.4203 4.1306 4.1306 5.4999 5.4999 5.7369 5.7369 k = 0.0435 0.0244 0.0000 ( 18106 PWs) bands (ev): -18.7530 -18.7530 -18.6911 -18.6911 -8.8249 -8.8249 -8.7036 -8.7036 -7.5591 -7.5591 -7.3589 -7.3589 -6.2133 -6.2133 -5.9672 -5.9672 -5.8762 -5.8762 -5.8516 -5.8516 0.6291 0.6291 1.0767 1.0767 1.1366 1.1366 1.2118 1.2118 1.2912 1.2912 1.4156 1.4156 4.1422 4.1422 5.4979 5.4979 5.7344 5.7344 k = 0.0652 0.0366 0.0000 ( 18114 PWs) bands (ev): -18.7526 -18.7526 -18.6915 -18.6915 -8.8243 -8.8243 -8.7045 -8.7045 -7.5577 -7.5577 -7.3599 -7.3599 -6.2116 -6.2116 -5.9673 -5.9673 -5.8763 -5.8763 -5.8530 -5.8530 0.6323 0.6323 1.0759 1.0759 1.1324 1.1324 1.2165 1.2165 1.2926 1.2926 1.4078 1.4078 4.1614 4.1614 5.4941 5.4941 5.7306 5.7306 k = 0.0870 0.0488 0.0000 ( 18126 PWs) bands (ev): -18.7521 -18.7521 -18.6920 -18.6920 -8.8235 -8.8235 -8.7058 -8.7058 -7.5558 -7.5558 -7.3614 -7.3614 -6.2093 -6.2093 -5.9675 -5.9675 -5.8765 -5.8765 -5.8549 -5.8549 0.6368 0.6368 1.0749 1.0749 1.1273 1.1273 1.2222 1.2222 1.2945 1.2945 1.3971 1.3971 4.1879 4.1879 5.4883 5.4883 5.7264 5.7264 k = 0.1087 0.0610 0.0000 ( 18146 PWs) bands (ev): -18.7515 -18.7515 -18.6927 -18.6927 -8.8225 -8.8225 -8.7073 -8.7073 -7.5533 -7.5533 -7.3633 -7.3633 -6.2062 -6.2062 -5.9678 -5.9678 -5.8766 -5.8766 -5.8573 -5.8573 0.6426 0.6426 1.0736 1.0736 1.1217 1.1217 1.2285 1.2285 1.2969 1.2969 1.3840 1.3840 4.2214 4.2214 5.4798 5.4798 5.7226 5.7226 k = 0.1304 0.0732 0.0000 ( 18138 PWs) bands (ev): -18.7507 -18.7507 -18.6934 -18.6934 -8.8213 -8.8213 -8.7093 -8.7093 -7.5504 -7.5504 -7.3655 -7.3655 -6.2025 -6.2025 -5.9683 -5.9683 -5.8769 -5.8769 -5.8601 -5.8601 0.6496 0.6496 1.0721 1.0721 1.1157 1.1157 1.2350 1.2350 1.2997 1.2997 1.3686 1.3686 4.2615 4.2615 5.4683 5.4683 5.7199 5.7199 k = 0.1522 0.0854 0.0000 ( 18130 PWs) bands (ev): -18.7498 -18.7498 -18.6944 -18.6944 -8.8199 -8.8199 -8.7115 -8.7115 -7.5469 -7.5469 -7.3682 -7.3682 -6.1982 -6.1982 -5.9690 -5.9690 -5.8772 -5.8772 -5.8632 -5.8632 0.6578 0.6578 1.0704 1.0704 1.1097 1.1097 1.2411 1.2411 1.3029 1.3029 1.3516 1.3516 4.3078 4.3078 5.4537 5.4537 5.7186 5.7186 k = 0.1739 0.0976 0.0000 ( 18106 PWs) bands (ev): -18.7488 -18.7488 -18.6954 -18.6954 -8.8182 -8.8182 -8.7140 -8.7140 -7.5430 -7.5430 -7.3712 -7.3712 -6.1932 -6.1932 -5.9701 -5.9701 -5.8775 -5.8775 -5.8665 -5.8665 0.6673 0.6673 1.0686 1.0686 1.1037 1.1037 1.2464 1.2464 1.3064 1.3064 1.3338 1.3338 4.3597 4.3597 5.4361 5.4361 5.6826 5.6826 k = 0.1957 0.1099 0.0000 ( 18114 PWs) bands (ev): -18.7476 -18.7476 -18.6966 -18.6966 -8.8163 -8.8163 -8.7168 -8.7168 -7.5387 -7.5387 -7.3746 -7.3746 -6.1876 -6.1876 -5.9715 -5.9715 -5.8779 -5.8779 -5.8700 -5.8700 0.6779 0.6779 1.0668 1.0668 1.0978 1.0978 1.2491 1.2491 1.3100 1.3100 1.3168 1.3168 4.4166 4.4166 5.4161 5.4161 5.6457 5.6457 k = 0.2174 0.1221 0.0000 ( 18150 PWs) bands (ev): -18.7463 -18.7463 -18.6979 -18.6979 -8.8142 -8.8142 -8.7199 -8.7199 -7.5340 -7.5340 -7.3784 -7.3784 -6.1815 -6.1815 -5.9735 -5.9735 -5.8783 -5.8783 -5.8735 -5.8735 0.6897 0.6897 1.0649 1.0649 1.0920 1.0920 1.2464 1.2464 1.3040 1.3040 1.3138 1.3138 4.4780 4.4780 5.3941 5.3941 5.6087 5.6087 k = 0.2391 0.1343 0.0000 ( 18134 PWs) bands (ev): -18.7449 -18.7449 -18.6993 -18.6993 -8.8120 -8.8120 -8.7232 -8.7232 -7.5289 -7.5289 -7.3825 -7.3825 -6.1747 -6.1747 -5.9761 -5.9761 -5.8788 -5.8788 -5.8769 -5.8769 0.7025 0.7025 1.0630 1.0630 1.0864 1.0864 1.2349 1.2349 1.2987 1.2987 1.3177 1.3177 4.5432 4.5432 5.3710 5.3710 5.5726 5.5726 k = 0.2609 0.1465 0.0000 ( 18134 PWs) bands (ev): -18.7434 -18.7434 -18.7008 -18.7008 -8.8095 -8.8095 -8.7266 -8.7266 -7.5235 -7.5235 -7.3869 -7.3869 -6.1675 -6.1675 -5.9794 -5.9794 -5.8800 -5.8800 -5.8794 -5.8794 0.7165 0.7165 1.0611 1.0611 1.0809 1.0809 1.2162 1.2162 1.2997 1.2997 1.3215 1.3215 4.6114 4.6114 5.3474 5.3474 5.5379 5.5379 k = 0.2826 0.1587 0.0000 ( 18122 PWs) bands (ev): -18.7418 -18.7418 -18.7025 -18.7025 -8.8068 -8.8068 -8.7303 -8.7303 -7.5177 -7.5177 -7.3916 -7.3916 -6.1597 -6.1597 -5.9835 -5.9835 -5.8828 -5.8828 -5.8800 -5.8800 0.7315 0.7315 1.0594 1.0594 1.0756 1.0756 1.1938 1.1938 1.3035 1.3035 1.3252 1.3252 4.6817 4.6817 5.3240 5.3240 5.5056 5.5056 k = 0.3043 0.1709 0.0000 ( 18146 PWs) bands (ev): -18.7402 -18.7402 -18.7042 -18.7042 -8.8040 -8.8040 -8.7341 -8.7341 -7.5118 -7.5118 -7.3967 -7.3967 -6.1515 -6.1515 -5.9885 -5.9885 -5.8851 -5.8851 -5.8807 -5.8807 0.7476 0.7476 1.0577 1.0577 1.0704 1.0704 1.1698 1.1698 1.3085 1.3085 1.3288 1.3288 4.7533 4.7533 5.3013 5.3013 5.4764 5.4764 k = 0.3261 0.1831 0.0000 ( 18138 PWs) bands (ev): -18.7384 -18.7384 -18.7060 -18.7060 -8.8009 -8.8009 -8.7381 -8.7381 -7.5055 -7.5055 -7.4020 -7.4020 -6.1428 -6.1428 -5.9943 -5.9943 -5.8870 -5.8870 -5.8814 -5.8814 0.7646 0.7646 1.0563 1.0563 1.0650 1.0650 1.1454 1.1454 1.3137 1.3137 1.3321 1.3321 4.8247 4.8247 5.2797 5.2797 5.4511 5.4511 k = 0.3478 0.1953 0.0000 ( 18126 PWs) bands (ev): -18.7365 -18.7365 -18.7078 -18.7078 -8.7977 -8.7977 -8.7421 -8.7421 -7.4991 -7.4991 -7.4075 -7.4075 -6.1338 -6.1338 -6.0010 -6.0010 -5.8883 -5.8883 -5.8822 -5.8822 0.7826 0.7826 1.0551 1.0551 1.0591 1.0591 1.1214 1.1214 1.3189 1.3189 1.3350 1.3350 4.8946 4.8946 5.2598 5.2598 5.4310 5.4310 k = 0.3696 0.2075 0.0000 ( 18134 PWs) bands (ev): -18.7346 -18.7346 -18.7098 -18.7098 -8.7943 -8.7943 -8.7462 -8.7462 -7.4926 -7.4926 -7.4133 -7.4133 -6.1244 -6.1244 -6.0084 -6.0084 -5.8892 -5.8892 -5.8830 -5.8830 0.8014 0.8014 1.0515 1.0515 1.0541 1.0541 1.0993 1.0993 1.3238 1.3238 1.3376 1.3376 4.9608 4.9608 5.2416 5.2416 5.4176 5.4176 k = 0.3913 0.2197 0.0000 ( 18150 PWs) bands (ev): -18.7327 -18.7327 -18.7118 -18.7118 -8.7908 -8.7908 -8.7504 -8.7504 -7.4859 -7.4859 -7.4193 -7.4193 -6.1147 -6.1147 -6.0165 -6.0165 -5.8898 -5.8898 -5.8838 -5.8838 0.8212 0.8212 1.0399 1.0399 1.0533 1.0533 1.0816 1.0816 1.3282 1.3282 1.3397 1.3397 5.0208 5.0208 5.2254 5.2254 5.4128 5.4128 k = 0.4130 0.2319 0.0000 ( 18134 PWs) bands (ev): -18.7306 -18.7306 -18.7138 -18.7138 -8.7872 -8.7872 -8.7546 -8.7546 -7.4791 -7.4791 -7.4255 -7.4255 -6.1048 -6.1048 -6.0252 -6.0252 -5.8899 -5.8899 -5.8847 -5.8847 0.8417 0.8417 1.0225 1.0225 1.0529 1.0529 1.0704 1.0704 1.3321 1.3321 1.3413 1.3413 5.0714 5.0714 5.2113 5.2113 5.4190 5.4190 k = 0.4348 0.2441 0.0000 ( 18170 PWs) bands (ev): -18.7286 -18.7286 -18.7159 -18.7159 -8.7834 -8.7834 -8.7589 -8.7589 -7.4723 -7.4723 -7.4319 -7.4319 -6.0947 -6.0947 -6.0345 -6.0345 -5.8898 -5.8898 -5.8856 -5.8856 0.8630 0.8630 1.0010 1.0010 1.0529 1.0529 1.0639 1.0639 1.3355 1.3355 1.3424 1.3424 5.1104 5.1104 5.1990 5.1990 5.4377 5.4377 k = 0.4565 0.2563 0.0000 ( 18170 PWs) bands (ev): -18.7265 -18.7265 -18.7180 -18.7180 -8.7795 -8.7795 -8.7631 -8.7631 -7.4655 -7.4655 -7.4384 -7.4384 -6.0845 -6.0845 -6.0441 -6.0441 -5.8894 -5.8894 -5.8865 -5.8865 0.8850 0.8850 0.9778 0.9778 1.0532 1.0532 1.0599 1.0599 1.3382 1.3382 1.3428 1.3428 5.1375 5.1375 5.1883 5.1883 5.4680 5.4680 k = 0.4783 0.2685 0.0000 ( 18170 PWs) bands (ev): -18.7244 -18.7244 -18.7201 -18.7201 -8.7755 -8.7755 -8.7673 -8.7673 -7.4586 -7.4586 -7.4451 -7.4451 -6.0743 -6.0743 -6.0540 -6.0540 -5.8888 -5.8888 -5.8873 -5.8873 0.9076 0.9076 0.9542 0.9542 1.0540 1.0540 1.0571 1.0571 1.3404 1.3404 1.3426 1.3426 5.1556 5.1556 5.1785 5.1785 5.5063 5.5063 k = 0.5000 0.2807 0.0000 ( 18190 PWs) bands (ev): -18.7222 -18.7222 -18.7222 -18.7222 -8.7714 -8.7714 -8.7714 -8.7714 -7.4518 -7.4518 -7.4518 -7.4518 -6.0641 -6.0641 -6.0641 -6.0641 -5.8881 -5.8881 -5.8881 -5.8881 0.9307 0.9307 0.9307 0.9307 1.0552 1.0552 1.0552 1.0552 1.3418 1.3418 1.3418 1.3418 5.1683 5.1683 5.1683 5.1683 5.5480 5.5480 k = 0.5000 0.2807 0.0000 ( 18190 PWs) bands (ev): -18.7222 -18.7222 -18.7222 -18.7222 -8.7714 -8.7714 -8.7714 -8.7714 -7.4518 -7.4518 -7.4518 -7.4518 -6.0641 -6.0641 -6.0641 -6.0641 -5.8881 -5.8881 -5.8881 -5.8881 0.9307 0.9307 0.9307 0.9307 1.0552 1.0552 1.0552 1.0552 1.3418 1.3418 1.3418 1.3418 5.1683 5.1683 5.1683 5.1683 5.5480 5.5480 k = 0.4912 0.2964 0.0179 ( 18158 PWs) bands (ev): -18.7222 -18.7222 -18.7222 -18.7222 -8.7716 -8.7716 -8.7714 -8.7714 -7.4519 -7.4519 -7.4516 -7.4516 -6.0661 -6.0661 -6.0619 -6.0619 -5.8903 -5.8903 -5.8859 -5.8859 0.9275 0.9275 0.9314 0.9314 1.0526 1.0526 1.0583 1.0583 1.3401 1.3401 1.3421 1.3421 5.1698 5.1698 5.1707 5.1707 5.5510 5.5510 k = 0.4825 0.3120 0.0358 ( 18156 PWs) bands (ev): -18.7223 -18.7223 -18.7221 -18.7221 -8.7722 -8.7722 -8.7714 -8.7714 -7.4521 -7.4521 -7.4512 -7.4512 -6.0681 -6.0681 -6.0597 -6.0597 -5.8925 -5.8925 -5.8836 -5.8836 0.9202 0.9202 0.9314 0.9314 1.0498 1.0498 1.0619 1.0619 1.3367 1.3367 1.3408 1.3408 5.1751 5.1751 5.1774 5.1774 5.5604 5.5604 k = 0.4737 0.3276 0.0538 ( 18146 PWs) bands (ev): -18.7224 -18.7224 -18.7220 -18.7220 -8.7731 -8.7731 -8.7715 -8.7715 -7.4523 -7.4523 -7.4504 -7.4504 -6.0700 -6.0700 -6.0573 -6.0573 -5.8947 -5.8947 -5.8814 -5.8814 0.9090 0.9090 0.9312 0.9312 1.0464 1.0464 1.0659 1.0659 1.3318 1.3318 1.3383 1.3383 5.1839 5.1839 5.1884 5.1884 5.5761 5.5761 k = 0.4649 0.3432 0.0717 ( 18134 PWs) bands (ev): -18.7225 -18.7225 -18.7218 -18.7218 -8.7744 -8.7744 -8.7715 -8.7715 -7.4527 -7.4527 -7.4494 -7.4494 -6.0718 -6.0718 -6.0549 -6.0549 -5.8967 -5.8967 -5.8791 -5.8791 0.8946 0.8946 0.9307 0.9307 1.0424 1.0424 1.0700 1.0700 1.3254 1.3254 1.3346 1.3346 5.1962 5.1962 5.2035 5.2035 5.5979 5.5979 k = 0.4561 0.3589 0.0896 ( 18128 PWs) bands (ev): -18.7226 -18.7226 -18.7215 -18.7215 -8.7760 -8.7760 -8.7716 -8.7716 -7.4532 -7.4532 -7.4481 -7.4481 -6.0735 -6.0735 -6.0523 -6.0523 -5.8987 -5.8987 -5.8768 -5.8768 0.8777 0.8777 0.9299 0.9299 1.0375 1.0375 1.0737 1.0737 1.3177 1.3177 1.3297 1.3297 5.2116 5.2116 5.2226 5.2226 5.6257 5.6258 k = 0.4474 0.3745 0.1075 ( 18105 PWs) bands (ev): -18.7228 -18.7228 -18.7212 -18.7212 -8.7779 -8.7779 -8.7717 -8.7717 -7.4537 -7.4537 -7.4465 -7.4465 -6.0752 -6.0752 -6.0497 -6.0497 -5.9006 -5.9006 -5.8745 -5.8745 0.8588 0.8588 0.9287 0.9287 1.0318 1.0318 1.0767 1.0767 1.3089 1.3089 1.3239 1.3239 5.2301 5.2301 5.2455 5.2455 5.6594 5.6594 k = 0.4386 0.3901 0.1255 ( 18105 PWs) bands (ev): -18.7231 -18.7231 -18.7208 -18.7208 -8.7802 -8.7802 -8.7717 -8.7717 -7.4544 -7.4544 -7.4447 -7.4447 -6.0769 -6.0769 -6.0470 -6.0470 -5.9024 -5.9024 -5.8723 -5.8723 0.8384 0.8384 0.9269 0.9269 1.0253 1.0253 1.0789 1.0789 1.2993 1.2993 1.3172 1.3172 5.2514 5.2514 5.2720 5.2720 5.6985 5.6985 k = 0.4298 0.4058 0.1434 ( 18111 PWs) bands (ev): -18.7233 -18.7233 -18.7204 -18.7204 -8.7827 -8.7827 -8.7718 -8.7718 -7.4552 -7.4552 -7.4426 -7.4426 -6.0786 -6.0786 -6.0442 -6.0442 -5.9040 -5.9040 -5.8701 -5.8701 0.8168 0.8168 0.9244 0.9244 1.0182 1.0182 1.0801 1.0801 1.2894 1.2894 1.3098 1.3098 5.2750 5.2750 5.3018 5.3018 5.7427 5.7427 k = 0.4210 0.4214 0.1613 ( 18115 PWs) bands (ev): -18.7236 -18.7236 -18.7199 -18.7199 -8.7854 -8.7854 -8.7719 -8.7719 -7.4561 -7.4561 -7.4404 -7.4404 -6.0803 -6.0803 -6.0414 -6.0414 -5.9055 -5.9055 -5.8679 -5.8679 0.7943 0.7943 0.9210 0.9210 1.0106 1.0106 1.0804 1.0804 1.2792 1.2792 1.3018 1.3018 5.3008 5.3008 5.3346 5.3346 5.7916 5.7916 k = 0.4123 0.4370 0.1792 ( 18113 PWs) bands (ev): -18.7239 -18.7239 -18.7194 -18.7194 -8.7884 -8.7884 -8.7719 -8.7719 -7.4571 -7.4571 -7.4379 -7.4379 -6.0820 -6.0820 -6.0386 -6.0386 -5.9068 -5.9068 -5.8657 -5.8657 0.7713 0.7713 0.9166 0.9166 1.0025 1.0025 1.0796 1.0796 1.2693 1.2693 1.2935 1.2935 5.3282 5.3282 5.3699 5.3699 5.8445 5.8445 k = 0.4035 0.4526 0.1972 ( 18115 PWs) bands (ev): -18.7243 -18.7243 -18.7188 -18.7188 -8.7915 -8.7915 -8.7719 -8.7719 -7.4583 -7.4583 -7.4353 -7.4353 -6.0838 -6.0838 -6.0359 -6.0359 -5.9078 -5.9078 -5.8635 -5.8635 0.7481 0.7481 0.9110 0.9110 0.9940 0.9940 1.0779 1.0779 1.2598 1.2598 1.2851 1.2851 5.3569 5.3569 5.4074 5.4074 5.9003 5.9003 k = 0.3947 0.4683 0.2151 ( 18129 PWs) bands (ev): -18.7246 -18.7246 -18.7182 -18.7182 -8.7948 -8.7948 -8.7719 -8.7719 -7.4595 -7.4595 -7.4325 -7.4325 -6.0856 -6.0856 -6.0331 -6.0331 -5.9086 -5.9086 -5.8614 -5.8614 0.7247 0.7247 0.9041 0.9041 0.9853 0.9853 1.0753 1.0753 1.2508 1.2508 1.2769 1.2769 5.3862 5.3862 5.4466 5.4466 5.9421 5.9421 k = 0.3859 0.4839 0.2330 ( 18137 PWs) bands (ev): -18.7251 -18.7251 -18.7175 -18.7175 -8.7982 -8.7982 -8.7718 -8.7718 -7.4609 -7.4609 -7.4296 -7.4296 -6.0876 -6.0876 -6.0305 -6.0305 -5.9091 -5.9091 -5.8594 -5.8594 0.7016 0.7016 0.8961 0.8961 0.9764 0.9764 1.0719 1.0719 1.2421 1.2421 1.2695 1.2695 5.4157 5.4157 5.4869 5.4869 5.9628 5.9628 k = 0.3772 0.4995 0.2509 ( 18147 PWs) bands (ev): -18.7255 -18.7255 -18.7168 -18.7168 -8.8017 -8.8017 -8.7717 -8.7717 -7.4623 -7.4623 -7.4265 -7.4265 -6.0896 -6.0896 -6.0279 -6.0279 -5.9093 -5.9093 -5.8574 -5.8574 0.6789 0.6789 0.8869 0.8869 0.9674 0.9674 1.0677 1.0677 1.2337 1.2337 1.2634 1.2634 5.4448 5.4448 5.5277 5.5277 5.9849 5.9849 k = 0.3684 0.5152 0.2688 ( 18161 PWs) bands (ev): -18.7260 -18.7260 -18.7161 -18.7161 -8.8052 -8.8052 -8.7715 -8.7715 -7.4639 -7.4639 -7.4234 -7.4234 -6.0918 -6.0918 -6.0254 -6.0254 -5.9092 -5.9092 -5.8554 -5.8554 0.6568 0.6568 0.8767 0.8767 0.9583 0.9583 1.0629 1.0629 1.2251 1.2251 1.2591 1.2591 5.4729 5.4729 5.5685 5.5685 6.0084 6.0084 k = 0.3596 0.5308 0.2868 ( 18143 PWs) bands (ev): -18.7265 -18.7265 -18.7153 -18.7153 -8.8087 -8.8087 -8.7712 -8.7712 -7.4656 -7.4656 -7.4202 -7.4202 -6.0940 -6.0940 -6.0231 -6.0231 -5.9088 -5.9088 -5.8536 -5.8536 0.6354 0.6354 0.8657 0.8657 0.9493 0.9493 1.0576 1.0576 1.2162 1.2162 1.2569 1.2569 5.4994 5.4994 5.6087 5.6087 6.0330 6.0330 k = 0.3508 0.5464 0.3047 ( 18141 PWs) bands (ev): -18.7271 -18.7271 -18.7145 -18.7145 -8.8122 -8.8122 -8.7709 -8.7709 -7.4675 -7.4675 -7.4170 -7.4170 -6.0965 -6.0965 -6.0209 -6.0209 -5.9080 -5.9080 -5.8518 -5.8518 0.6151 0.6151 0.8542 0.8542 0.9405 0.9405 1.0519 1.0519 1.2071 1.2071 1.2567 1.2567 5.5238 5.5238 5.6475 5.6475 6.0588 6.0588 k = 0.3421 0.5620 0.3226 ( 18143 PWs) bands (ev): -18.7277 -18.7277 -18.7137 -18.7137 -8.8157 -8.8157 -8.7704 -8.7704 -7.4694 -7.4694 -7.4138 -7.4138 -6.0991 -6.0991 -6.0189 -6.0189 -5.9069 -5.9069 -5.8501 -5.8501 0.5958 0.5958 0.8424 0.8424 0.9320 0.9320 1.0458 1.0458 1.1980 1.1980 1.2583 1.2583 5.5455 5.5455 5.6844 5.6844 6.0857 6.0857 k = 0.3333 0.5777 0.3405 ( 18143 PWs) bands (ev): -18.7283 -18.7283 -18.7129 -18.7129 -8.8190 -8.8190 -8.7699 -8.7699 -7.4715 -7.4715 -7.4106 -7.4106 -6.1018 -6.1018 -6.0170 -6.0170 -5.9055 -5.9055 -5.8485 -5.8485 0.5779 0.5779 0.8305 0.8305 0.9239 0.9239 1.0395 1.0395 1.1891 1.1891 1.2616 1.2616 5.5641 5.5641 5.7189 5.7189 6.1135 6.1135 k = 0.3245 0.5933 0.3585 ( 18145 PWs) bands (ev): -18.7289 -18.7289 -18.7120 -18.7120 -8.8223 -8.8223 -8.7692 -8.7692 -7.4737 -7.4737 -7.4073 -7.4073 -6.1047 -6.1047 -6.0152 -6.0152 -5.9038 -5.9038 -5.8470 -5.8470 0.5614 0.5614 0.8189 0.8189 0.9164 0.9164 1.0331 1.0331 1.1804 1.1804 1.2662 1.2662 5.5792 5.5792 5.7507 5.7507 6.1421 6.1421 k = 0.3157 0.6089 0.3764 ( 18129 PWs) bands (ev): -18.7296 -18.7296 -18.7112 -18.7112 -8.8254 -8.8254 -8.7684 -8.7684 -7.4760 -7.4760 -7.4042 -7.4042 -6.1078 -6.1078 -6.0136 -6.0136 -5.9019 -5.9019 -5.8456 -5.8456 0.5463 0.5463 0.8077 0.8077 0.9096 0.9096 1.0266 1.0266 1.1722 1.1722 1.2720 1.2720 5.5905 5.5905 5.7793 5.7793 6.1714 6.1714 k = 0.3070 0.6246 0.3943 ( 18149 PWs) bands (ev): -18.7303 -18.7303 -18.7103 -18.7103 -8.8283 -8.8283 -8.7676 -8.7676 -7.4784 -7.4784 -7.4010 -7.4010 -6.1111 -6.1111 -6.0120 -6.0120 -5.8997 -5.8997 -5.8444 -5.8444 0.5330 0.5330 0.7973 0.7973 0.9035 0.9035 1.0202 1.0202 1.1646 1.1646 1.2787 1.2787 5.5978 5.5978 5.8049 5.8049 6.2012 6.2012 k = 0.2982 0.6402 0.4122 ( 18149 PWs) bands (ev): -18.7311 -18.7311 -18.7094 -18.7094 -8.8311 -8.8311 -8.7665 -8.7665 -7.4809 -7.4809 -7.3980 -7.3980 -6.1145 -6.1145 -6.0106 -6.0106 -5.8973 -5.8973 -5.8433 -5.8433 0.5213 0.5213 0.7877 0.7877 0.8983 0.8983 1.0138 1.0138 1.1576 1.1576 1.2862 1.2862 5.6010 5.6010 5.8273 5.8273 6.2315 6.2315 k = 0.2894 0.6558 0.4302 ( 18157 PWs) bands (ev): -18.7318 -18.7318 -18.7085 -18.7085 -8.8336 -8.8336 -8.7654 -8.7654 -7.4835 -7.4835 -7.3950 -7.3950 -6.1180 -6.1180 -6.0092 -6.0092 -5.8948 -5.8948 -5.8423 -5.8423 0.5114 0.5114 0.7792 0.7792 0.8940 0.8940 1.0077 1.0077 1.1514 1.1514 1.2942 1.2942 5.5997 5.5997 5.8467 5.8467 6.2620 6.2620 k = 0.2894 0.6558 0.4302 ( 18157 PWs) bands (ev): -18.7318 -18.7318 -18.7085 -18.7085 -8.8336 -8.8336 -8.7654 -8.7654 -7.4835 -7.4835 -7.3950 -7.3950 -6.1180 -6.1180 -6.0092 -6.0092 -5.8948 -5.8948 -5.8423 -5.8423 0.5114 0.5114 0.7792 0.7792 0.8940 0.8940 1.0077 1.0077 1.1514 1.1514 1.2942 1.2942 5.5997 5.5997 5.8467 5.8467 6.2620 6.2620 k = 0.2653 0.6500 0.4369 ( 18152 PWs) bands (ev): -18.7322 -18.7322 -18.7082 -18.7082 -8.8345 -8.8345 -8.7649 -8.7649 -7.4846 -7.4846 -7.3938 -7.3938 -6.1197 -6.1197 -6.0082 -6.0082 -5.8942 -5.8942 -5.8417 -5.8417 0.5089 0.5089 0.7744 0.7744 0.8926 0.8926 1.0066 1.0066 1.1491 1.1491 1.2977 1.2977 5.5972 5.5972 5.8535 5.8535 6.2744 6.2744 k = 0.2412 0.6441 0.4436 ( 18156 PWs) bands (ev): -18.7325 -18.7325 -18.7077 -18.7077 -8.8355 -8.8355 -8.7642 -8.7642 -7.4860 -7.4860 -7.3925 -7.3925 -6.1220 -6.1220 -6.0063 -6.0063 -5.8944 -5.8944 -5.8407 -5.8407 0.5082 0.5082 0.7661 0.7661 0.8913 0.8913 1.0076 1.0076 1.1468 1.1468 1.3017 1.3017 5.5925 5.5925 5.8603 5.8603 6.2887 6.2887 k = 0.2171 0.6383 0.4503 ( 18156 PWs) bands (ev): -18.7330 -18.7330 -18.7073 -18.7073 -8.8365 -8.8365 -8.7634 -8.7634 -7.4875 -7.4875 -7.3910 -7.3910 -6.1246 -6.1246 -6.0036 -6.0036 -5.8954 -5.8954 -5.8394 -5.8394 0.5095 0.5095 0.7548 0.7548 0.8902 0.8902 1.0102 1.0102 1.1444 1.1444 1.3061 1.3061 5.5864 5.5864 5.8670 5.8670 6.3044 6.3044 k = 0.1929 0.6324 0.4570 ( 18161 PWs) bands (ev): -18.7334 -18.7334 -18.7068 -18.7068 -8.8375 -8.8375 -8.7627 -8.7627 -7.4890 -7.4890 -7.3895 -7.3895 -6.1275 -6.1275 -6.0003 -6.0003 -5.8971 -5.8971 -5.8379 -5.8379 0.5125 0.5125 0.7411 0.7411 0.8892 0.8892 1.0138 1.0138 1.1420 1.1420 1.3106 1.3106 5.5795 5.5795 5.8736 5.8736 6.3210 6.3210 k = 0.1688 0.6266 0.4637 ( 18163 PWs) bands (ev): -18.7338 -18.7338 -18.7063 -18.7063 -8.8384 -8.8384 -8.7619 -8.7619 -7.4905 -7.4905 -7.3881 -7.3881 -6.1303 -6.1303 -5.9967 -5.9967 -5.8992 -5.8992 -5.8362 -5.8362 0.5173 0.5173 0.7256 0.7256 0.8884 0.8884 1.0179 1.0179 1.1397 1.1397 1.3152 1.3152 5.5723 5.5723 5.8798 5.8798 6.3379 6.3379 k = 0.1447 0.6207 0.4704 ( 18146 PWs) bands (ev): -18.7342 -18.7342 -18.7059 -18.7059 -8.8393 -8.8393 -8.7611 -8.7611 -7.4920 -7.4920 -7.3868 -7.3868 -6.1331 -6.1331 -5.9928 -5.9928 -5.9017 -5.9017 -5.8345 -5.8345 0.5239 0.5239 0.7088 0.7088 0.8878 0.8878 1.0222 1.0222 1.1375 1.1375 1.3196 1.3196 5.5653 5.5653 5.8854 5.8854 6.3545 6.3545 k = 0.1206 0.6149 0.4771 ( 18156 PWs) bands (ev): -18.7346 -18.7346 -18.7055 -18.7055 -8.8401 -8.8401 -8.7605 -8.7605 -7.4933 -7.4933 -7.3856 -7.3856 -6.1356 -6.1356 -5.9890 -5.9890 -5.9044 -5.9044 -5.8329 -5.8329 0.5321 0.5321 0.6914 0.6914 0.8874 0.8874 1.0262 1.0262 1.1355 1.1355 1.3237 1.3237 5.5588 5.5588 5.8903 5.8903 6.3702 6.3702 k = 0.0965 0.6090 0.4838 ( 18148 PWs) bands (ev): -18.7349 -18.7349 -18.7052 -18.7052 -8.8407 -8.8407 -8.7599 -8.7599 -7.4944 -7.4944 -7.3846 -7.3846 -6.1378 -6.1378 -5.9854 -5.9854 -5.9071 -5.9071 -5.8316 -5.8316 0.5418 0.5418 0.6738 0.6738 0.8870 0.8870 1.0298 1.0298 1.1338 1.1338 1.3273 1.3273 5.5532 5.5532 5.8945 5.8945 6.3842 6.3842 k = 0.0724 0.6032 0.4905 ( 18144 PWs) bands (ev): -18.7352 -18.7352 -18.7049 -18.7049 -8.8412 -8.8412 -8.7594 -8.7594 -7.4953 -7.4953 -7.3838 -7.3838 -6.1395 -6.1395 -5.9822 -5.9822 -5.9095 -5.9095 -5.8304 -5.8304 0.5527 0.5527 0.6565 0.6565 0.8868 0.8868 1.0327 1.0327 1.1324 1.1324 1.3302 1.3302 5.5486 5.5486 5.8977 5.8977 6.3960 6.3960 k = 0.0482 0.5973 0.4972 ( 18145 PWs) bands (ev): -18.7353 -18.7353 -18.7047 -18.7047 -8.8416 -8.8416 -8.7590 -8.7590 -7.4960 -7.4960 -7.3832 -7.3832 -6.1408 -6.1408 -5.9797 -5.9797 -5.9115 -5.9115 -5.8296 -5.8296 0.5642 0.5642 0.6402 0.6402 0.8867 0.8867 1.0348 1.0348 1.1313 1.1313 1.3324 1.3324 5.5453 5.5453 5.9000 5.9000 6.4049 6.4049 k = 0.0241 0.5915 0.5039 ( 18131 PWs) bands (ev): -18.7355 -18.7355 -18.7046 -18.7046 -8.8418 -8.8418 -8.7588 -8.7588 -7.4964 -7.4964 -7.3828 -7.3828 -6.1416 -6.1416 -5.9780 -5.9780 -5.9128 -5.9128 -5.8291 -5.8291 0.5748 0.5748 0.6267 0.6267 0.8866 0.8866 1.0362 1.0362 1.1307 1.1307 1.3337 1.3337 5.5432 5.5432 5.9014 5.9014 6.4104 6.4104 k = 0.0000 0.5856 0.5106 ( 18108 PWs) bands (ev): -18.7355 -18.7355 -18.7046 -18.7046 -8.8419 -8.8419 -8.7587 -8.7587 -7.4965 -7.4965 -7.3827 -7.3827 -6.1419 -6.1419 -5.9775 -5.9775 -5.9132 -5.9132 -5.8289 -5.8289 0.5800 0.5800 0.6206 0.6206 0.8866 0.8866 1.0366 1.0366 1.1305 1.1305 1.3342 1.3342 5.5425 5.5425 5.9019 5.9019 6.4123 6.6157 k = 0.0000 0.5856 0.5106 ( 18108 PWs) bands (ev): -18.7355 -18.7355 -18.7046 -18.7046 -8.8419 -8.8419 -8.7587 -8.7587 -7.4965 -7.4965 -7.3827 -7.3827 -6.1419 -6.1419 -5.9775 -5.9775 -5.9132 -5.9132 -5.8289 -5.8289 0.5800 0.5800 0.6206 0.6206 0.8866 0.8866 1.0366 1.0366 1.1305 1.1305 1.3342 1.3342 5.5425 5.5425 5.9019 5.9019 6.4123 6.4123 k = 0.0089 0.5697 0.5289 ( 18120 PWs) bands (ev): -18.7355 -18.7355 -18.7046 -18.7046 -8.8417 -8.8417 -8.7587 -8.7587 -7.4966 -7.4966 -7.3829 -7.3829 -6.1420 -6.1420 -5.9777 -5.9777 -5.9135 -5.9135 -5.8290 -5.8290 0.5805 0.5805 0.6214 0.6214 0.8870 0.8870 1.0368 1.0368 1.1310 1.1310 1.3341 1.3341 5.5420 5.5420 5.9007 5.9007 6.4053 6.4053 k = 0.0179 0.5538 0.5471 ( 18124 PWs) bands (ev): -18.7354 -18.7354 -18.7046 -18.7046 -8.8411 -8.8411 -8.7585 -8.7585 -7.4968 -7.4968 -7.3836 -7.3836 -6.1421 -6.1421 -5.9784 -5.9784 -5.9141 -5.9141 -5.8293 -5.8293 0.5821 0.5821 0.6238 0.6238 0.8880 0.8880 1.0372 1.0372 1.1325 1.1325 1.3340 1.3340 5.5405 5.5405 5.8973 5.8973 6.3871 6.3871 k = 0.0268 0.5379 0.5654 ( 18142 PWs) bands (ev): -18.7352 -18.7352 -18.7047 -18.7047 -8.8402 -8.8402 -8.7581 -8.7581 -7.4970 -7.4970 -7.3848 -7.3848 -6.1425 -6.1425 -5.9796 -5.9796 -5.9153 -5.9153 -5.8298 -5.8298 0.5848 0.5848 0.6278 0.6278 0.8898 0.8898 1.0380 1.0380 1.1351 1.1351 1.3338 1.3338 5.5379 5.5379 5.8915 5.8915 6.3630 6.3630 k = 0.0357 0.5220 0.5836 ( 18142 PWs) bands (ev): -18.7350 -18.7350 -18.7048 -18.7048 -8.8389 -8.8389 -8.7577 -8.7577 -7.4974 -7.4974 -7.3864 -7.3864 -6.1429 -6.1429 -5.9813 -5.9813 -5.9169 -5.9169 -5.8305 -5.8305 0.5885 0.5885 0.6333 0.6333 0.8923 0.8923 1.0392 1.0392 1.1385 1.1385 1.3335 1.3335 5.5344 5.5344 5.8833 5.8833 6.3369 6.3369 k = 0.0446 0.5061 0.6018 ( 18148 PWs) bands (ev): -18.7347 -18.7347 -18.7050 -18.7050 -8.8373 -8.8373 -8.7571 -8.7571 -7.4978 -7.4978 -7.3885 -7.3885 -6.1434 -6.1434 -5.9834 -5.9834 -5.9189 -5.9189 -5.8314 -5.8314 0.5931 0.5931 0.6402 0.6402 0.8955 0.8955 1.0407 1.0407 1.1429 1.1429 1.3331 1.3331 5.5300 5.5300 5.8729 5.8729 6.3107 6.3107 k = 0.0536 0.4902 0.6201 ( 18134 PWs) bands (ev): -18.7344 -18.7344 -18.7052 -18.7052 -8.8354 -8.8354 -8.7565 -8.7565 -7.4983 -7.4983 -7.3910 -7.3910 -6.1441 -6.1441 -5.9858 -5.9858 -5.9213 -5.9213 -5.8325 -5.8325 0.5986 0.5986 0.6483 0.6483 0.8994 0.8994 1.0427 1.0427 1.1480 1.1480 1.3326 1.3326 5.5249 5.5249 5.8601 5.8601 6.2853 6.2853 k = 0.0625 0.4743 0.6383 ( 18136 PWs) bands (ev): -18.7340 -18.7340 -18.7055 -18.7055 -8.8331 -8.8331 -8.7557 -8.7557 -7.4989 -7.4989 -7.3939 -7.3939 -6.1449 -6.1449 -5.9886 -5.9886 -5.9241 -5.9241 -5.8337 -5.8337 0.6050 0.6050 0.6576 0.6576 0.9040 0.9040 1.0450 1.0450 1.1539 1.1539 1.3321 1.3321 5.5191 5.5191 5.8453 5.8453 6.2611 6.2611 k = 0.0714 0.4584 0.6565 ( 18144 PWs) bands (ev): -18.7336 -18.7336 -18.7057 -18.7057 -8.8305 -8.8305 -8.7549 -8.7549 -7.4995 -7.4995 -7.3971 -7.3971 -6.1458 -6.1458 -5.9916 -5.9916 -5.9272 -5.9272 -5.8351 -5.8351 0.6121 0.6121 0.6678 0.6678 0.9094 0.9094 1.0477 1.0477 1.1604 1.1604 1.3314 1.3314 5.5127 5.5127 5.8288 5.8288 6.2381 6.2381 k = 0.0804 0.4425 0.6748 ( 18148 PWs) bands (ev): -18.7331 -18.7331 -18.7060 -18.7060 -8.8276 -8.8276 -8.7540 -8.7540 -7.5001 -7.5001 -7.4007 -7.4007 -6.1468 -6.1468 -5.9949 -5.9949 -5.9307 -5.9307 -5.8366 -5.8366 0.6199 0.6199 0.6788 0.6788 0.9154 0.9154 1.0509 1.0509 1.1675 1.1675 1.3307 1.3307 5.5060 5.5060 5.8107 5.8107 6.2161 6.2161 k = 0.0893 0.4266 0.6930 ( 18140 PWs) bands (ev): -18.7326 -18.7326 -18.7064 -18.7064 -8.8245 -8.8245 -8.7531 -8.7531 -7.5007 -7.5007 -7.4047 -7.4047 -6.1480 -6.1480 -5.9983 -5.9983 -5.9344 -5.9344 -5.8382 -5.8382 0.6283 0.6283 0.6903 0.6903 0.9222 0.9222 1.0544 1.0544 1.1750 1.1750 1.3299 1.3299 5.4990 5.4990 5.7917 5.7917 6.1948 6.1948 k = 0.0982 0.4107 0.7113 ( 18142 PWs) bands (ev): -18.7320 -18.7320 -18.7068 -18.7068 -8.8212 -8.8212 -8.7522 -8.7522 -7.5014 -7.5014 -7.4089 -7.4089 -6.1492 -6.1492 -6.0019 -6.0019 -5.9384 -5.9384 -5.8400 -5.8400 0.6372 0.6372 0.7020 0.7020 0.9298 0.9298 1.0583 1.0583 1.1828 1.1828 1.3290 1.3290 5.4921 5.4921 5.7720 5.7720 6.1738 6.1738 k = 0.1071 0.3948 0.7295 ( 18146 PWs) bands (ev): -18.7314 -18.7314 -18.7072 -18.7072 -8.8176 -8.8176 -8.7513 -8.7513 -7.5019 -7.5019 -7.4134 -7.4134 -6.1505 -6.1505 -6.0054 -6.0054 -5.9426 -5.9426 -5.8418 -5.8418 0.6464 0.6464 0.7138 0.7138 0.9380 0.9380 1.0625 1.0625 1.1910 1.1910 1.3280 1.3280 5.4853 5.4853 5.7521 5.7521 6.1530 6.1530 k = 0.1161 0.3789 0.7477 ( 18154 PWs) bands (ev): -18.7307 -18.7307 -18.7076 -18.7076 -8.8139 -8.8139 -8.7505 -8.7505 -7.5025 -7.5025 -7.4180 -7.4180 -6.1519 -6.1519 -6.0090 -6.0090 -5.9469 -5.9469 -5.8437 -5.8437 0.6560 0.6560 0.7253 0.7253 0.9470 0.9470 1.0669 1.0669 1.1994 1.1994 1.3270 1.3270 5.4789 5.4789 5.7324 5.7324 6.1320 6.1320 k = 0.1250 0.3630 0.7660 ( 18154 PWs) bands (ev): -18.7300 -18.7300 -18.7081 -18.7081 -8.8100 -8.8100 -8.7497 -8.7497 -7.5029 -7.5029 -7.4229 -7.4229 -6.1534 -6.1534 -6.0125 -6.0125 -5.9512 -5.9512 -5.8456 -5.8456 0.6657 0.6657 0.7364 0.7364 0.9567 0.9567 1.0714 1.0714 1.2078 1.2078 1.3259 1.3259 5.4731 5.4731 5.7131 5.7131 6.1109 6.1109 k = 0.1339 0.3471 0.7842 ( 18150 PWs) bands (ev): -18.7293 -18.7293 -18.7087 -18.7087 -8.8060 -8.8060 -8.7490 -8.7490 -7.5032 -7.5032 -7.4278 -7.4278 -6.1549 -6.1549 -6.0158 -6.0158 -5.9556 -5.9556 -5.8475 -5.8475 0.6756 0.6756 0.7468 0.7468 0.9670 0.9670 1.0760 1.0760 1.2163 1.2163 1.3247 1.3247 5.4681 5.4681 5.6945 5.6945 6.0897 6.0897 k = 0.1429 0.3312 0.8024 ( 18156 PWs) bands (ev): -18.7285 -18.7285 -18.7092 -18.7092 -8.8020 -8.8020 -8.7485 -8.7485 -7.5034 -7.5034 -7.4329 -7.4329 -6.1565 -6.1565 -6.0191 -6.0191 -5.9600 -5.9600 -5.8494 -5.8494 0.6855 0.6855 0.7564 0.7564 0.9778 0.9778 1.0806 1.0806 1.2247 1.2247 1.3235 1.3235 5.4640 5.4640 5.6767 5.6767 6.0684 6.0684 k = 0.1518 0.3153 0.8207 ( 18154 PWs) bands (ev): -18.7277 -18.7277 -18.7098 -18.7098 -8.7979 -8.7979 -8.7481 -8.7481 -7.5034 -7.5034 -7.4380 -7.4380 -6.1580 -6.1580 -6.0221 -6.0221 -5.9642 -5.9642 -5.8513 -5.8513 0.6954 0.6954 0.7649 0.7649 0.9891 0.9891 1.0850 1.0850 1.2330 1.2330 1.3223 1.3223 5.4610 5.4610 5.6599 5.6599 6.0475 6.0475 k = 0.1607 0.2994 0.8389 ( 18146 PWs) bands (ev): -18.7269 -18.7269 -18.7104 -18.7104 -8.7937 -8.7937 -8.7478 -8.7478 -7.5033 -7.5033 -7.4431 -7.4431 -6.1596 -6.1596 -6.0249 -6.0249 -5.9683 -5.9683 -5.8531 -5.8531 0.7051 0.7051 0.7724 0.7724 1.0007 1.0007 1.0891 1.0891 1.2410 1.2410 1.3210 1.3210 5.4592 5.4592 5.6440 5.6440 6.0273 6.0273 k = 0.1696 0.2835 0.8572 ( 18148 PWs) bands (ev): -18.7261 -18.7261 -18.7111 -18.7111 -8.7896 -8.7896 -8.7478 -8.7478 -7.5029 -7.5029 -7.4481 -7.4481 -6.1612 -6.1612 -6.0275 -6.0275 -5.9722 -5.9722 -5.8549 -5.8549 0.7146 0.7146 0.7786 0.7786 1.0123 1.0123 1.0929 1.0929 1.2487 1.2487 1.3197 1.3197 5.4587 5.4587 5.6291 5.6291 6.0082 6.0082 k = 0.1786 0.2676 0.8754 ( 18148 PWs) bands (ev): -18.7252 -18.7252 -18.7118 -18.7118 -8.7856 -8.7856 -8.7480 -8.7480 -7.5023 -7.5023 -7.4531 -7.4531 -6.1627 -6.1627 -6.0298 -6.0298 -5.9759 -5.9759 -5.8565 -5.8565 0.7239 0.7239 0.7836 0.7836 1.0238 1.0238 1.0963 1.0963 1.2560 1.2560 1.3184 1.3184 5.4597 5.4597 5.6150 5.6150 5.9907 5.9907 k = 0.1875 0.2517 0.8936 ( 18150 PWs) bands (ev): -18.7243 -18.7243 -18.7125 -18.7125 -8.7816 -8.7816 -8.7484 -8.7484 -7.5014 -7.5014 -7.4580 -7.4580 -6.1641 -6.1641 -6.0318 -6.0318 -5.9792 -5.9792 -5.8580 -5.8580 0.7328 0.7328 0.7874 0.7874 1.0351 1.0351 1.0990 1.0990 1.2629 1.2629 1.3170 1.3170 5.4622 5.4622 5.6015 5.6015 5.9754 5.9754 k = 0.1964 0.2358 0.9119 ( 18158 PWs) bands (ev): -18.7235 -18.7235 -18.7132 -18.7132 -8.7778 -8.7778 -8.7490 -8.7490 -7.5003 -7.5003 -7.4627 -7.4627 -6.1654 -6.1654 -6.0336 -6.0336 -5.9822 -5.9822 -5.8594 -5.8594 0.7413 0.7413 0.7900 0.7900 1.0458 1.0458 1.1011 1.1011 1.2692 1.2692 1.3156 1.3156 5.4661 5.4661 5.5886 5.5886 5.9627 5.9627 k = 0.2054 0.2199 0.9301 ( 18154 PWs) bands (ev): -18.7226 -18.7226 -18.7140 -18.7140 -8.7741 -8.7741 -8.7499 -8.7499 -7.4989 -7.4989 -7.4672 -7.4672 -6.1665 -6.1665 -6.0351 -6.0351 -5.9848 -5.9848 -5.8606 -5.8606 0.7493 0.7493 0.7914 0.7914 1.0559 1.0559 1.1024 1.1024 1.2750 1.2750 1.3141 1.3141 5.4714 5.4714 5.5761 5.5761 5.9532 5.9532 k = 0.2143 0.2040 0.9483 ( 18156 PWs) bands (ev): -18.7217 -18.7217 -18.7148 -18.7148 -8.7706 -8.7706 -8.7511 -8.7511 -7.4972 -7.4972 -7.4715 -7.4715 -6.1675 -6.1675 -6.0363 -6.0363 -5.9869 -5.9869 -5.8616 -5.8616 0.7567 0.7567 0.7917 0.7917 1.0651 1.0651 1.1029 1.1029 1.2801 1.2801 1.3125 1.3125 5.4782 5.4782 5.5637 5.5637 5.9474 5.9474 k = 0.2232 0.1881 0.9666 ( 18138 PWs) bands (ev): -18.7208 -18.7208 -18.7156 -18.7156 -8.7673 -8.7673 -8.7526 -8.7526 -7.4953 -7.4953 -7.4755 -7.4755 -6.1683 -6.1683 -6.0372 -6.0372 -5.9886 -5.9886 -5.8624 -5.8624 0.7634 0.7634 0.7910 0.7910 1.0732 1.0732 1.1026 1.1026 1.2845 1.2845 1.3110 1.3110 5.4862 5.4862 5.5515 5.5515 5.9454 5.9454 k = 0.2321 0.1722 0.9848 ( 18134 PWs) bands (ev): -18.7199 -18.7199 -18.7164 -18.7164 -8.7642 -8.7642 -8.7544 -8.7544 -7.4931 -7.4931 -7.4792 -7.4792 -6.1689 -6.1689 -6.0379 -6.0379 -5.9899 -5.9899 -5.8629 -5.8629 0.7693 0.7693 0.7895 0.7895 1.0800 1.0800 1.1014 1.1014 1.2879 1.2879 1.3096 1.3096 5.4953 5.4953 5.5395 5.5395 5.9476 5.9476 k = 0.2411 0.1563 1.0031 ( 18146 PWs) bands (ev): -18.7190 -18.7190 -18.7173 -18.7173 -8.7614 -8.7614 -8.7564 -8.7564 -7.4909 -7.4909 -7.4823 -7.4823 -6.1693 -6.1693 -6.0383 -6.0383 -5.9906 -5.9906 -5.8633 -5.8633 0.7738 0.7738 0.7876 0.7876 1.0851 1.0851 1.0997 1.0997 1.2903 1.2903 1.3085 1.3085 5.5054 5.5054 5.5277 5.5277 5.9537 5.9537 k = 0.2500 0.1404 1.0213 ( 18152 PWs) bands (ev): -18.7181 -18.7181 -18.7181 -18.7181 -8.7592 -8.7592 -8.7583 -8.7583 -7.4897 -7.4897 -7.4838 -7.4838 -6.1694 -6.1694 -6.0384 -6.0384 -5.9909 -5.9909 -5.8634 -5.8634 0.7757 0.7757 0.7865 0.7865 1.0873 1.0873 1.0988 1.0988 1.2911 1.2911 1.3081 1.3081 5.5159 5.5159 5.5167 5.5167 5.9603 5.9603 k = 0.2500 0.1404 1.0213 ( 18152 PWs) bands (ev): -18.7181 -18.7181 -18.7181 -18.7181 -8.7592 -8.7592 -8.7583 -8.7583 -7.4897 -7.4897 -7.4838 -7.4838 -6.1694 -6.1694 -6.0384 -6.0384 -5.9909 -5.9909 -5.8634 -5.8634 0.7757 0.7757 0.7865 0.7865 1.0873 1.0873 1.0988 1.0988 1.2911 1.2911 1.3081 1.3081 5.5159 5.5159 5.5167 5.5167 5.9603 5.9603 k = 0.2692 0.1512 1.0089 ( 18152 PWs) bands (ev): -18.7185 -18.7185 -18.7177 -18.7177 -8.7600 -8.7600 -8.7576 -8.7576 -7.4900 -7.4900 -7.4834 -7.4834 -6.1691 -6.1691 -6.0401 -6.0401 -5.9892 -5.9892 -5.8637 -5.8637 0.7755 0.7755 0.7868 0.7868 1.0862 1.0862 1.0984 1.0984 1.2915 1.2915 1.3086 1.3086 5.5052 5.5052 5.5183 5.5183 5.9668 5.9669 k = 0.2885 0.1620 0.9965 ( 18151 PWs) bands (ev): -18.7189 -18.7189 -18.7174 -18.7174 -8.7610 -8.7610 -8.7568 -8.7568 -7.4905 -7.4905 -7.4827 -7.4827 -6.1681 -6.1681 -6.0443 -6.0443 -5.9847 -5.9847 -5.8644 -5.8644 0.7750 0.7750 0.7873 0.7873 1.0834 1.0834 1.0976 1.0976 1.2926 1.2926 1.3097 1.3097 5.4845 5.4845 5.5138 5.5138 5.9890 5.9890 k = 0.3077 0.1728 0.9841 ( 18159 PWs) bands (ev): -18.7192 -18.7192 -18.7171 -18.7171 -8.7619 -8.7619 -8.7562 -8.7562 -7.4910 -7.4910 -7.4818 -7.4818 -6.1665 -6.1665 -6.0502 -6.0502 -5.9784 -5.9784 -5.8656 -5.8656 0.7746 0.7746 0.7876 0.7876 1.0793 1.0793 1.0962 1.0962 1.2942 1.2942 1.3113 1.3113 5.4582 5.4582 5.5040 5.5040 6.0246 6.0246 k = 0.3269 0.1836 0.9718 ( 18158 PWs) bands (ev): -18.7194 -18.7194 -18.7169 -18.7169 -8.7627 -8.7627 -8.7558 -8.7558 -7.4914 -7.4914 -7.4810 -7.4810 -6.1643 -6.1643 -6.0569 -6.0569 -5.9713 -5.9713 -5.8673 -5.8673 0.7743 0.7743 0.7876 0.7876 1.0745 1.0745 1.0943 1.0943 1.2960 1.2960 1.3131 1.3131 5.4302 5.4302 5.4907 5.4907 6.0701 6.0701 k = 0.3462 0.1944 0.9594 ( 18169 PWs) bands (ev): -18.7195 -18.7195 -18.7168 -18.7168 -8.7634 -8.7634 -8.7557 -8.7557 -7.4914 -7.4914 -7.4803 -7.4803 -6.1614 -6.1614 -6.0639 -6.0639 -5.9637 -5.9637 -5.8695 -5.8695 0.7740 0.7740 0.7872 0.7872 1.0695 1.0695 1.0919 1.0919 1.2979 1.2979 1.3148 1.3148 5.4035 5.4035 5.4754 5.4754 6.1224 6.1224 k = 0.3654 0.2051 0.9470 ( 18161 PWs) bands (ev): -18.7196 -18.7196 -18.7167 -18.7167 -8.7640 -8.7640 -8.7558 -8.7558 -7.4912 -7.4912 -7.4797 -7.4797 -6.1579 -6.1579 -6.0710 -6.0710 -5.9559 -5.9559 -5.8722 -5.8722 0.7738 0.7738 0.7864 0.7864 1.0647 1.0647 1.0891 1.0891 1.2996 1.2996 1.3162 1.3162 5.3801 5.3801 5.4593 5.4593 6.1793 6.1793 k = 0.3846 0.2159 0.9346 ( 18159 PWs) bands (ev): -18.7197 -18.7197 -18.7167 -18.7167 -8.7645 -8.7645 -8.7562 -8.7562 -7.4907 -7.4907 -7.4793 -7.4793 -6.1539 -6.1539 -6.0779 -6.0779 -5.9482 -5.9482 -5.8752 -5.8752 0.7735 0.7735 0.7851 0.7851 1.0606 1.0606 1.0861 1.0861 1.3010 1.3010 1.3170 1.3170 5.3613 5.3613 5.4433 5.4433 6.2390 6.2390 k = 0.4038 0.2267 0.9222 ( 18164 PWs) bands (ev): -18.7196 -18.7196 -18.7168 -18.7168 -8.7648 -8.7648 -8.7569 -8.7569 -7.4898 -7.4898 -7.4790 -7.4790 -6.1493 -6.1493 -6.0847 -6.0847 -5.9406 -5.9406 -5.8786 -5.8786 0.7729 0.7729 0.7834 0.7834 1.0574 1.0574 1.0830 1.0830 1.3019 1.3019 1.3171 1.3171 5.3479 5.3479 5.4280 5.4280 6.2998 6.2998 k = 0.4231 0.2375 0.9099 ( 18170 PWs) bands (ev): -18.7195 -18.7195 -18.7170 -18.7170 -8.7649 -8.7649 -8.7578 -8.7578 -7.4886 -7.4886 -7.4790 -7.4790 -6.1442 -6.1442 -6.0911 -6.0911 -5.9333 -5.9333 -5.8823 -5.8823 0.7721 0.7721 0.7812 0.7812 1.0553 1.0553 1.0800 1.0800 1.3022 1.3022 1.3162 1.3162 5.3406 5.3406 5.4141 5.4141 6.3601 6.3601 k = 0.4423 0.2483 0.8975 ( 18189 PWs) bands (ev): -18.7193 -18.7193 -18.7172 -18.7172 -8.7649 -8.7649 -8.7590 -8.7590 -7.4872 -7.4872 -7.4791 -7.4791 -6.1388 -6.1388 -6.0970 -6.0970 -5.9264 -5.9264 -5.8861 -5.8861 0.7709 0.7709 0.7786 0.7786 1.0543 1.0543 1.0772 1.0772 1.3018 1.3018 1.3145 1.3145 5.3396 5.3396 5.4016 5.4016 6.4174 6.4175 k = 0.4615 0.2591 0.8851 ( 18185 PWs) bands (ev): -18.7191 -18.7191 -18.7175 -18.7175 -8.7648 -8.7648 -8.7604 -8.7604 -7.4853 -7.4853 -7.4794 -7.4794 -6.1334 -6.1334 -6.1021 -6.1021 -5.9204 -5.9204 -5.8896 -5.8896 0.7692 0.7692 0.7757 0.7757 1.0543 1.0543 1.0749 1.0749 1.3006 1.3006 1.3119 1.3119 5.3449 5.3449 5.3909 5.3909 6.4686 6.4686 k = 0.4808 0.2699 0.8727 ( 18179 PWs) bands (ev): -18.7188 -18.7188 -18.7179 -18.7179 -8.7645 -8.7645 -8.7620 -8.7620 -7.4833 -7.4833 -7.4799 -7.4799 -6.1287 -6.1287 -6.1056 -6.1056 -5.9161 -5.9161 -5.8922 -5.8922 0.7670 0.7670 0.7725 0.7725 1.0549 1.0549 1.0736 1.0736 1.2983 1.2983 1.3087 1.3087 5.3567 5.3567 5.3820 5.3820 6.5074 6.5074 k = 0.5000 0.2807 0.8603 ( 18172 PWs) bands (ev): -18.7184 -18.7184 -18.7184 -18.7184 -8.7645 -8.7645 -8.7636 -8.7636 -7.4813 -7.4813 -7.4801 -7.4801 -6.1265 -6.1265 -6.1058 -6.1058 -5.9146 -5.9146 -5.8924 -5.8924 0.7641 0.7641 0.7693 0.7693 1.0553 1.0553 1.0739 1.0739 1.2948 1.2948 1.3054 1.3054 5.3726 5.3726 5.3770 5.3770 6.5228 6.5229 k = 0.5000 0.2807 0.8603 ( 18172 PWs) bands (ev): -18.7184 -18.7184 -18.7184 -18.7184 -8.7645 -8.7645 -8.7636 -8.7636 -7.4813 -7.4813 -7.4801 -7.4801 -6.1265 -6.1265 -6.1058 -6.1058 -5.9146 -5.9146 -5.8924 -5.8924 0.7641 0.7641 0.7693 0.7693 1.0553 1.0553 1.0739 1.0739 1.2948 1.2948 1.3054 1.3054 5.3726 5.3726 5.3770 5.3770 6.5228 6.5237 k = 0.5000 0.2807 0.8350 ( 18178 PWs) bands (ev): -18.7184 -18.7184 -18.7184 -18.7184 -8.7661 -8.7661 -8.7651 -8.7651 -7.4795 -7.4795 -7.4782 -7.4782 -6.1254 -6.1254 -6.1017 -6.1017 -5.9153 -5.9153 -5.8898 -5.8898 0.7571 0.7571 0.7627 0.7627 1.0554 1.0554 1.0766 1.0766 1.2859 1.2859 1.2983 1.2983 5.3883 5.3883 5.3934 5.3934 6.5115 6.5117 k = 0.5000 0.2807 0.8097 ( 18170 PWs) bands (ev): -18.7185 -18.7185 -18.7185 -18.7185 -8.7679 -8.7679 -8.7667 -8.7667 -7.4776 -7.4776 -7.4760 -7.4760 -6.1241 -6.1241 -6.0973 -6.0973 -5.9159 -5.9159 -5.8871 -5.8871 0.7497 0.7497 0.7556 0.7556 1.0557 1.0557 1.0794 1.0794 1.2765 1.2765 1.2909 1.2909 5.4055 5.4055 5.4114 5.4114 6.4981 6.4990 k = 0.5000 0.2807 0.7844 ( 18166 PWs) bands (ev): -18.7186 -18.7186 -18.7186 -18.7186 -8.7698 -8.7698 -8.7685 -8.7685 -7.4755 -7.4755 -7.4738 -7.4738 -6.1225 -6.1225 -6.0928 -6.0928 -5.9163 -5.9163 -5.8844 -5.8844 0.7420 0.7420 0.7481 0.7481 1.0560 1.0560 1.0823 1.0823 1.2669 1.2669 1.2832 1.2832 5.4241 5.4241 5.4307 5.4307 6.4829 6.4838 k = 0.5000 0.2807 0.7591 ( 18158 PWs) bands (ev): -18.7187 -18.7187 -18.7187 -18.7187 -8.7717 -8.7717 -8.7703 -8.7703 -7.4733 -7.4733 -7.4714 -7.4714 -6.1207 -6.1207 -6.0881 -6.0881 -5.9167 -5.9167 -5.8817 -5.8817 0.7344 0.7344 0.7406 0.7406 1.0565 1.0565 1.0852 1.0852 1.2573 1.2573 1.2757 1.2757 5.4436 5.4436 5.4509 5.4509 6.4655 6.4656 k = 0.5000 0.2807 0.7338 ( 18160 PWs) bands (ev): -18.7189 -18.7189 -18.7188 -18.7188 -8.7736 -8.7736 -8.7721 -8.7721 -7.4710 -7.4710 -7.4691 -7.4691 -6.1188 -6.1188 -6.0834 -6.0834 -5.9169 -5.9169 -5.8790 -5.8790 0.7271 0.7271 0.7332 0.7332 1.0571 1.0571 1.0880 1.0880 1.2479 1.2479 1.2684 1.2684 5.4636 5.4636 5.4717 5.4717 6.4460 6.4464 k = 0.5000 0.2807 0.7085 ( 18162 PWs) bands (ev): -18.7190 -18.7190 -18.7190 -18.7190 -8.7754 -8.7754 -8.7739 -8.7739 -7.4687 -7.4687 -7.4667 -7.4667 -6.1166 -6.1166 -6.0786 -6.0786 -5.9171 -5.9171 -5.8763 -5.8763 0.7201 0.7201 0.7262 0.7262 1.0576 1.0576 1.0909 1.0909 1.2390 1.2390 1.2616 1.2616 5.4838 5.4838 5.4926 5.4926 6.4242 6.4243 k = 0.5000 0.2807 0.6832 ( 18170 PWs) bands (ev): -18.7191 -18.7191 -18.7191 -18.7191 -8.7772 -8.7772 -8.7756 -8.7756 -7.4664 -7.4664 -7.4643 -7.4643 -6.1144 -6.1144 -6.0739 -6.0739 -5.9171 -5.9171 -5.8738 -5.8738 0.7139 0.7139 0.7198 0.7198 1.0581 1.0581 1.0936 1.0936 1.2308 1.2308 1.2554 1.2554 5.5035 5.5035 5.5131 5.5131 6.3999 6.4004 k = 0.5000 0.2807 0.6579 ( 18164 PWs) bands (ev): -18.7192 -18.7192 -18.7192 -18.7192 -8.7789 -8.7789 -8.7773 -8.7773 -7.4642 -7.4642 -7.4620 -7.4620 -6.1121 -6.1121 -6.0693 -6.0693 -5.9172 -5.9172 -5.8714 -5.8714 0.7086 0.7086 0.7144 0.7144 1.0586 1.0586 1.0961 1.0961 1.2234 1.2234 1.2500 1.2500 5.5223 5.5223 5.5326 5.5326 6.3732 6.3732 k = 0.5000 0.2807 0.6326 ( 18164 PWs) bands (ev): -18.7194 -18.7194 -18.7194 -18.7194 -8.7805 -8.7805 -8.7788 -8.7788 -7.4621 -7.4621 -7.4598 -7.4598 -6.1097 -6.1097 -6.0649 -6.0649 -5.9171 -5.9171 -5.8691 -5.8691 0.7044 0.7044 0.7101 0.7101 1.0589 1.0589 1.0984 1.0984 1.2170 1.2170 1.2455 1.2455 5.5395 5.5395 5.5506 5.5506 6.3438 6.3439 k = 0.5000 0.2807 0.6073 ( 18166 PWs) bands (ev): -18.7195 -18.7195 -18.7195 -18.7195 -8.7819 -8.7819 -8.7801 -8.7801 -7.4600 -7.4600 -7.4577 -7.4577 -6.1073 -6.1073 -6.0606 -6.0606 -5.9170 -5.9170 -5.8671 -5.8671 0.7016 0.7016 0.7071 0.7071 1.0591 1.0591 1.1002 1.1002 1.2120 1.2120 1.2420 1.2420 5.5546 5.5546 5.5664 5.5664 6.3119 6.3119 k = 0.5000 0.2807 0.5820 ( 18166 PWs) bands (ev): -18.7197 -18.7197 -18.7197 -18.7197 -8.7831 -8.7831 -8.7813 -8.7813 -7.4581 -7.4581 -7.4557 -7.4557 -6.1050 -6.1050 -6.0567 -6.0567 -5.9168 -5.9168 -5.8653 -5.8653 0.7002 0.7002 0.7057 0.7057 1.0592 1.0592 1.1015 1.1015 1.2083 1.2083 1.2395 1.2395 5.5668 5.5668 5.5793 5.5793 6.2776 6.2776 k = 0.5000 0.2807 0.5567 ( 18162 PWs) bands (ev): -18.7198 -18.7198 -18.7198 -18.7198 -8.7841 -8.7841 -8.7823 -8.7823 -7.4564 -7.4564 -7.4540 -7.4540 -6.1026 -6.1026 -6.0530 -6.0530 -5.9166 -5.9166 -5.8637 -5.8637 0.7004 0.7004 0.7059 0.7059 1.0590 1.0590 1.1022 1.1022 1.2061 1.2061 1.2382 1.2382 5.5754 5.5754 5.5886 5.5886 6.2414 6.2414 k = 0.5000 0.2807 0.5314 ( 18162 PWs) bands (ev): -18.7200 -18.7200 -18.7200 -18.7200 -8.7848 -8.7848 -8.7830 -8.7830 -7.4548 -7.4548 -7.4524 -7.4524 -6.1004 -6.1004 -6.0497 -6.0497 -5.9164 -5.9164 -5.8624 -5.8624 0.7024 0.7024 0.7078 0.7078 1.0587 1.0587 1.1023 1.1023 1.2056 1.2056 1.2379 1.2379 5.5799 5.5799 5.5937 5.5937 6.2040 6.2041 k = 0.5000 0.2807 0.5061 ( 18158 PWs) bands (ev): -18.7202 -18.7202 -18.7202 -18.7202 -8.7854 -8.7854 -8.7836 -8.7836 -7.4534 -7.4534 -7.4510 -7.4510 -6.0981 -6.0981 -6.0468 -6.0468 -5.9161 -5.9161 -5.8614 -5.8614 0.7061 0.7061 0.7117 0.7117 1.0583 1.0583 1.1018 1.1018 1.2066 1.2066 1.2388 1.2388 5.5796 5.5796 5.5938 5.5938 6.1663 6.1681 k = 0.5000 0.2807 0.4808 ( 18144 PWs) bands (ev): -18.7203 -18.7203 -18.7203 -18.7203 -8.7857 -8.7857 -8.7839 -8.7839 -7.4522 -7.4522 -7.4498 -7.4498 -6.0960 -6.0960 -6.0444 -6.0444 -5.9157 -5.9157 -5.8607 -5.8607 0.7117 0.7117 0.7173 0.7173 1.0577 1.0577 1.1007 1.1007 1.2091 1.2091 1.2407 1.2407 5.5740 5.5740 5.5886 5.5886 6.1291 6.1293 k = 0.5000 0.2807 0.4555 ( 18144 PWs) bands (ev): -18.7205 -18.7205 -18.7205 -18.7205 -8.7857 -8.7857 -8.7840 -8.7840 -7.4512 -7.4512 -7.4488 -7.4488 -6.0940 -6.0940 -6.0424 -6.0424 -5.9152 -5.9152 -5.8603 -5.8603 0.7190 0.7190 0.7248 0.7248 1.0570 1.0570 1.0993 1.0993 1.2130 1.2130 1.2437 1.2437 5.5630 5.5630 5.5778 5.5778 6.0930 6.0931 k = 0.5000 0.2807 0.4302 ( 18130 PWs) bands (ev): -18.7206 -18.7206 -18.7206 -18.7206 -8.7856 -8.7856 -8.7838 -8.7838 -7.4504 -7.4504 -7.4481 -7.4481 -6.0920 -6.0920 -6.0408 -6.0408 -5.9147 -5.9147 -5.8602 -5.8602 0.7280 0.7280 0.7341 0.7341 1.0562 1.0562 1.0975 1.0975 1.2181 1.2181 1.2476 1.2476 5.5466 5.5466 5.5613 5.5613 6.0566 6.0577 k = 0.5000 0.2807 0.4049 ( 18138 PWs) bands (ev): -18.7208 -18.7208 -18.7208 -18.7208 -8.7852 -8.7852 -8.7835 -8.7835 -7.4498 -7.4498 -7.4475 -7.4475 -6.0902 -6.0902 -6.0397 -6.0397 -5.9140 -5.9140 -5.8604 -5.8604 0.7386 0.7386 0.7451 0.7451 1.0553 1.0553 1.0955 1.0955 1.2242 1.2242 1.2523 1.2523 5.5253 5.5253 5.5397 5.5397 6.0220 6.0230 k = 0.5000 0.2807 0.3796 ( 18140 PWs) bands (ev): -18.7209 -18.7209 -18.7209 -18.7209 -8.7847 -8.7847 -8.7830 -8.7830 -7.4494 -7.4494 -7.4472 -7.4472 -6.0884 -6.0884 -6.0391 -6.0391 -5.9133 -5.9133 -5.8609 -5.8609 0.7506 0.7506 0.7576 0.7576 1.0544 1.0544 1.0935 1.0935 1.2311 1.2311 1.2578 1.2578 5.4998 5.4998 5.5136 5.5136 5.9887 5.9888 k = 0.5000 0.2807 0.3542 ( 18140 PWs) bands (ev): -18.7211 -18.7211 -18.7211 -18.7211 -8.7839 -8.7839 -8.7823 -8.7823 -7.4491 -7.4491 -7.4470 -7.4470 -6.0867 -6.0867 -6.0390 -6.0390 -5.9124 -5.9124 -5.8616 -5.8616 0.7639 0.7639 0.7714 0.7714 1.0535 1.0535 1.0914 1.0914 1.2389 1.2389 1.2640 1.2640 5.4710 5.4710 5.4841 5.4841 5.9557 5.9558 k = 0.5000 0.2807 0.3289 ( 18148 PWs) bands (ev): -18.7212 -18.7212 -18.7212 -18.7212 -8.7830 -8.7830 -8.7815 -8.7815 -7.4490 -7.4490 -7.4470 -7.4470 -6.0851 -6.0851 -6.0393 -6.0393 -5.9113 -5.9113 -5.8626 -5.8626 0.7782 0.7782 0.7863 0.7863 1.0526 1.0526 1.0893 1.0893 1.2472 1.2472 1.2708 1.2708 5.4400 5.4400 5.4523 5.4523 5.9215 5.9216 k = 0.5000 0.2807 0.3036 ( 18140 PWs) bands (ev): -18.7214 -18.7214 -18.7214 -18.7214 -8.7820 -8.7820 -8.7805 -8.7805 -7.4491 -7.4491 -7.4471 -7.4471 -6.0836 -6.0836 -6.0400 -6.0400 -5.9102 -5.9102 -5.8639 -5.8639 0.7933 0.7933 0.8020 0.8020 1.0518 1.0518 1.0872 1.0872 1.2560 1.2560 1.2780 1.2780 5.4079 5.4079 5.4192 5.4192 5.8852 5.8852 k = 0.5000 0.2807 0.2783 ( 18136 PWs) bands (ev): -18.7215 -18.7215 -18.7215 -18.7215 -8.7809 -8.7809 -8.7795 -8.7795 -7.4492 -7.4492 -7.4474 -7.4474 -6.0821 -6.0821 -6.0411 -6.0411 -5.9089 -5.9089 -5.8653 -5.8653 0.8089 0.8089 0.8182 0.8182 1.0509 1.0509 1.0850 1.0850 1.2652 1.2652 1.2856 1.2856 5.3755 5.3755 5.3858 5.3858 5.8466 5.8466 k = 0.5000 0.2807 0.2530 ( 18128 PWs) bands (ev): -18.7216 -18.7216 -18.7216 -18.7216 -8.7797 -8.7797 -8.7784 -8.7784 -7.4495 -7.4495 -7.4477 -7.4477 -6.0807 -6.0807 -6.0425 -6.0425 -5.9075 -5.9075 -5.8669 -5.8669 0.8246 0.8246 0.8345 0.8345 1.0501 1.0501 1.0829 1.0829 1.2747 1.2747 1.2933 1.2933 5.3437 5.3437 5.3530 5.3530 5.8064 5.8065 k = 0.5000 0.2807 0.2277 ( 18126 PWs) bands (ev): -18.7217 -18.7217 -18.7217 -18.7217 -8.7785 -8.7785 -8.7773 -8.7773 -7.4498 -7.4498 -7.4482 -7.4482 -6.0793 -6.0793 -6.0442 -6.0442 -5.9059 -5.9059 -5.8687 -5.8687 0.8402 0.8402 0.8507 0.8507 1.0493 1.0493 1.0807 1.0807 1.2842 1.2842 1.3011 1.3011 5.3132 5.3132 5.3215 5.3215 5.7660 5.7660 k = 0.5000 0.2807 0.2024 ( 18112 PWs) bands (ev): -18.7218 -18.7218 -18.7218 -18.7218 -8.7773 -8.7773 -8.7762 -8.7762 -7.4501 -7.4501 -7.4487 -7.4487 -6.0778 -6.0778 -6.0461 -6.0461 -5.9043 -5.9043 -5.8706 -5.8706 0.8553 0.8553 0.8663 0.8663 1.0487 1.0487 1.0784 1.0784 1.2935 1.2935 1.3087 1.3087 5.2846 5.2846 5.2919 5.2919 5.7264 5.7264 k = 0.5000 0.2807 0.1771 ( 18108 PWs) bands (ev): -18.7219 -18.7219 -18.7219 -18.7219 -8.7761 -8.7761 -8.7752 -8.7752 -7.4505 -7.4505 -7.4492 -7.4492 -6.0763 -6.0763 -6.0482 -6.0482 -5.9025 -5.9025 -5.8726 -5.8726 0.8698 0.8698 0.8810 0.8810 1.0482 1.0482 1.0759 1.0759 1.3027 1.3027 1.3160 1.3160 5.2584 5.2584 5.2647 5.2647 5.6888 5.6888 k = 0.5000 0.2807 0.1518 ( 18104 PWs) bands (ev): -18.7220 -18.7220 -18.7220 -18.7220 -8.7751 -8.7751 -8.7742 -8.7742 -7.4508 -7.4508 -7.4497 -7.4497 -6.0748 -6.0748 -6.0504 -6.0504 -5.9007 -5.9007 -5.8748 -5.8748 0.8833 0.8833 0.8945 0.8945 1.0479 1.0479 1.0733 1.0733 1.3113 1.3113 1.3228 1.3228 5.2350 5.2350 5.2404 5.2404 5.6541 5.6541 k = 0.5000 0.2807 0.1265 ( 18118 PWs) bands (ev): -18.7221 -18.7221 -18.7221 -18.7221 -8.7741 -8.7741 -8.7734 -8.7734 -7.4512 -7.4512 -7.4502 -7.4502 -6.0733 -6.0733 -6.0527 -6.0527 -5.8987 -5.8987 -5.8769 -5.8769 0.8956 0.8956 0.9063 0.9063 1.0479 1.0479 1.0705 1.0705 1.3192 1.3192 1.3289 1.3289 5.2148 5.2148 5.2192 5.2192 5.6232 5.6232 k = 0.5000 0.2807 0.1012 ( 18130 PWs) bands (ev): -18.7221 -18.7221 -18.7221 -18.7221 -8.7732 -8.7732 -8.7726 -8.7726 -7.4515 -7.4515 -7.4507 -7.4507 -6.0716 -6.0716 -6.0551 -6.0551 -5.8967 -5.8967 -5.8791 -5.8791 0.9064 0.9064 0.9161 0.9161 1.0483 1.0483 1.0676 1.0676 1.3263 1.3263 1.3340 1.3340 5.1980 5.1980 5.2015 5.2015 5.5969 5.5969 k = 0.5000 0.2807 0.0759 ( 18134 PWs) bands (ev): -18.7222 -18.7222 -18.7222 -18.7222 -8.7725 -8.7725 -8.7721 -8.7721 -7.4517 -7.4517 -7.4511 -7.4511 -6.0699 -6.0699 -6.0574 -6.0574 -5.8947 -5.8947 -5.8814 -5.8814 0.9156 0.9156 0.9236 0.9236 1.0491 1.0491 1.0645 1.0645 1.3322 1.3322 1.3380 1.3380 5.1848 5.1848 5.1874 5.1874 5.5757 5.5758 k = 0.5000 0.2807 0.0506 ( 18158 PWs) bands (ev): -18.7222 -18.7222 -18.7222 -18.7222 -8.7720 -8.7720 -8.7717 -8.7717 -7.4518 -7.4518 -7.4514 -7.4514 -6.0680 -6.0680 -6.0597 -6.0597 -5.8925 -5.8925 -5.8836 -5.8836 0.9228 0.9228 0.9286 0.9286 1.0506 1.0506 1.0613 1.0613 1.3368 1.3368 1.3407 1.3407 5.1753 5.1753 5.1771 5.1771 5.5603 5.5603 k = 0.5000 0.2807 0.0253 ( 18166 PWs) bands (ev): -18.7222 -18.7222 -18.7222 -18.7222 -8.7716 -8.7716 -8.7715 -8.7715 -7.4519 -7.4519 -7.4517 -7.4517 -6.0661 -6.0661 -6.0619 -6.0619 -5.8903 -5.8903 -5.8859 -5.8859 0.9279 0.9279 0.9310 0.9310 1.0527 1.0527 1.0582 1.0582 1.3401 1.3401 1.3420 1.3420 5.1698 5.1698 5.1707 5.1707 5.5510 5.5510 k = 0.5000 0.2807 0.0000 ( 18190 PWs) bands (ev): -18.7222 -18.7222 -18.7222 -18.7222 -8.7714 -8.7714 -8.7714 -8.7714 -7.4518 -7.4518 -7.4518 -7.4518 -6.0641 -6.0641 -6.0641 -6.0641 -5.8881 -5.8881 -5.8881 -5.8881 0.9307 0.9307 0.9307 0.9307 1.0552 1.0552 1.0552 1.0552 1.3418 1.3418 1.3418 1.3418 5.1683 5.1683 5.1683 5.1683 5.5480 5.5480 k = 0.0000 0.0000 1.0213 ( 18130 PWs) bands (ev): -18.7181 -18.7181 -18.7181 -18.7181 -8.7587 -8.7587 -8.7587 -8.7587 -7.4868 -7.4868 -7.4868 -7.4868 -6.1244 -6.1244 -6.1244 -6.1244 -5.9066 -5.9066 -5.9066 -5.9066 0.7890 0.7890 0.7891 0.7891 1.0610 1.0610 1.0610 1.0610 1.3270 1.3270 1.3271 1.3271 5.3240 5.3240 5.3240 5.3240 6.5560 6.5560 k = 0.0208 0.0117 1.0213 ( 18156 PWs) bands (ev): -18.7181 -18.7181 -18.7181 -18.7181 -8.7588 -8.7588 -8.7587 -8.7587 -7.4872 -7.4872 -7.4864 -7.4864 -6.1311 -6.1311 -6.1172 -6.1172 -5.9136 -5.9136 -5.9001 -5.9001 0.7882 0.7882 0.7897 0.7897 1.0610 1.0610 1.0620 1.0620 1.3258 1.3258 1.3275 1.3275 5.3262 5.3262 5.3264 5.3264 6.5298 6.5324 k = 0.0417 0.0234 1.0213 ( 18158 PWs) bands (ev): -18.7181 -18.7181 -18.7181 -18.7181 -8.7589 -8.7589 -8.7586 -8.7586 -7.4876 -7.4876 -7.4860 -7.4860 -6.1374 -6.1374 -6.1096 -6.1096 -5.9209 -5.9209 -5.8940 -5.8940 0.7870 0.7870 0.7900 0.7900 1.0620 1.0620 1.0640 1.0640 1.3236 1.3236 1.3272 1.3272 5.3329 5.3329 5.3331 5.3331 6.4732 6.4732 k = 0.0625 0.0351 1.0213 ( 18144 PWs) bands (ev): -18.7181 -18.7181 -18.7181 -18.7181 -8.7589 -8.7589 -8.7586 -8.7586 -7.4880 -7.4880 -7.4857 -7.4857 -6.1433 -6.1433 -6.1018 -6.1018 -5.9286 -5.9286 -5.8884 -5.8884 0.7857 0.7857 0.7900 0.7900 1.0639 1.0639 1.0669 1.0669 1.3208 1.3208 1.3261 1.3261 5.3439 5.3439 5.3442 5.3442 6.4067 6.4068 k = 0.0833 0.0468 1.0213 ( 18166 PWs) bands (ev): -18.7181 -18.7181 -18.7181 -18.7181 -8.7590 -8.7590 -8.7585 -8.7585 -7.4883 -7.4883 -7.4853 -7.4853 -6.1486 -6.1486 -6.0937 -6.0937 -5.9365 -5.9365 -5.8833 -5.8833 0.7842 0.7842 0.7898 0.7898 1.0665 1.0665 1.0706 1.0706 1.3172 1.3172 1.3243 1.3243 5.3590 5.3590 5.3594 5.3594 6.3378 6.3378 k = 0.1042 0.0585 1.0213 ( 18172 PWs) bands (ev): -18.7181 -18.7181 -18.7181 -18.7181 -8.7590 -8.7590 -8.7585 -8.7585 -7.4886 -7.4886 -7.4850 -7.4850 -6.1533 -6.1533 -6.0853 -6.0853 -5.9446 -5.9446 -5.8787 -5.8787 0.7826 0.7826 0.7894 0.7894 1.0696 1.0696 1.0749 1.0749 1.3132 1.3132 1.3220 1.3220 5.3778 5.3778 5.3782 5.3782 6.2694 6.2694 k = 0.1250 0.0702 1.0213 ( 18184 PWs) bands (ev): -18.7181 -18.7181 -18.7181 -18.7181 -8.7591 -8.7591 -8.7584 -8.7584 -7.4889 -7.4889 -7.4847 -7.4847 -6.1575 -6.1575 -6.0769 -6.0769 -5.9529 -5.9529 -5.8747 -5.8747 0.7810 0.7810 0.7888 0.7888 1.0731 1.0731 1.0796 1.0796 1.3088 1.3088 1.3194 1.3194 5.3997 5.3997 5.4002 5.4002 6.2033 6.2033 k = 0.1458 0.0819 1.0213 ( 18176 PWs) bands (ev): -18.7181 -18.7181 -18.7181 -18.7181 -8.7591 -8.7591 -8.7584 -8.7584 -7.4892 -7.4892 -7.4844 -7.4844 -6.1611 -6.1611 -6.0685 -6.0684 -5.9612 -5.9612 -5.8713 -5.8713 0.7796 0.7796 0.7882 0.7882 1.0767 1.0767 1.0844 1.0844 1.3044 1.3044 1.3166 1.3166 5.4241 5.4241 5.4244 5.4244 6.1410 6.1410 k = 0.1667 0.0936 1.0213 ( 18166 PWs) bands (ev): -18.7181 -18.7181 -18.7181 -18.7181 -8.7591 -8.7591 -8.7584 -8.7584 -7.4894 -7.4894 -7.4842 -7.4842 -6.1641 -6.1641 -6.0602 -6.0602 -5.9693 -5.9693 -5.8685 -5.8685 0.7783 0.7783 0.7877 0.7877 1.0801 1.0801 1.0890 1.0890 1.3002 1.3002 1.3139 1.3139 5.4496 5.4496 5.4497 5.4497 6.0840 6.0840 k = 0.1875 0.1053 1.0213 ( 18160 PWs) bands (ev): -18.7181 -18.7181 -18.7181 -18.7181 -8.7591 -8.7591 -8.7583 -8.7583 -7.4895 -7.4895 -7.4840 -7.4840 -6.1664 -6.1664 -6.0523 -6.0523 -5.9771 -5.9771 -5.8663 -5.8663 0.7772 0.7772 0.7872 0.7872 1.0831 1.0831 1.0930 1.0930 1.2965 1.2965 1.3115 1.3115 5.4743 5.4743 5.4744 5.4744 6.0345 6.0345 k = 0.2083 0.1170 1.0213 ( 18144 PWs) bands (ev): -18.7181 -18.7181 -18.7181 -18.7181 -8.7592 -8.7592 -8.7583 -8.7583 -7.4897 -7.4897 -7.4839 -7.4839 -6.1680 -6.1680 -6.0454 -6.0454 -5.9839 -5.9839 -5.8647 -5.8647 0.7764 0.7764 0.7868 0.7868 1.0854 1.0854 1.0961 1.0961 1.2936 1.2936 1.3097 1.3097 5.4956 5.4956 5.4960 5.4960 5.9952 5.9952 k = 0.2292 0.1287 1.0213 ( 18150 PWs) bands (ev): -18.7181 -18.7181 -18.7181 -18.7181 -8.7592 -8.7592 -8.7583 -8.7583 -7.4897 -7.4897 -7.4838 -7.4838 -6.1690 -6.1690 -6.0404 -6.0404 -5.9889 -5.9889 -5.8637 -5.8637 0.7759 0.7759 0.7865 0.7865 1.0868 1.0868 1.0981 1.0981 1.2917 1.2917 1.3085 1.3085 5.5105 5.5105 5.5112 5.5112 5.9694 5.9694 k = 0.2500 0.1404 1.0213 ( 18152 PWs) bands (ev): -18.7181 -18.7181 -18.7181 -18.7181 -8.7592 -8.7592 -8.7583 -8.7583 -7.4897 -7.4897 -7.4838 -7.4838 -6.1694 -6.1694 -6.0384 -6.0384 -5.9909 -5.9909 -5.8634 -5.8634 0.7757 0.7757 0.7865 0.7865 1.0873 1.0873 1.0988 1.0988 1.2911 1.2911 1.3081 1.3081 5.5159 5.5159 5.5167 5.5167 5.9603 5.9603 Writing output data file CsS.save init_run : 0.49s CPU 0.73s WALL ( 1 calls) electrons : 568.43s CPU 572.63s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.05s CPU 0.18s WALL ( 1 calls) Called by electrons: c_bands : 568.43s CPU 572.63s WALL ( 1 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.02s CPU 0.01s WALL ( 1 calls) newd : 0.22s CPU 0.23s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.13s WALL ( 261 calls) cegterg : 532.44s CPU 536.00s WALL ( 790 calls) Called by sum_band: Called by *egterg: h_psi : 389.52s CPU 393.05s WALL ( 14214 calls) s_psi : 8.20s CPU 8.07s WALL ( 14214 calls) g_psi : 0.38s CPU 0.42s WALL ( 13163 calls) cdiaghg : 120.50s CPU 120.71s WALL ( 13424 calls) cegterg:over : 14.02s CPU 14.10s WALL ( 13163 calls) cegterg:upda : 13.20s CPU 13.50s WALL ( 13163 calls) cegterg:last : 4.70s CPU 4.73s WALL ( 1560 calls) cdiaghg:chol : 4.89s CPU 4.95s WALL ( 13424 calls) cdiaghg:inve : 1.40s CPU 1.31s WALL ( 13424 calls) cdiaghg:para : 7.62s CPU 7.41s WALL ( 26848 calls) Called by h_psi: h_psi:vloc : 363.10s CPU 366.00s WALL ( 14214 calls) h_psi:vnl : 26.02s CPU 26.62s WALL ( 14214 calls) add_vuspsi : 14.71s CPU 15.05s WALL ( 14214 calls) General routines calbec : 11.28s CPU 11.52s WALL ( 14214 calls) fft : 0.01s CPU 0.02s WALL ( 15 calls) fftw : 348.35s CPU 351.33s WALL ( 656204 calls) davcio : 0.26s CPU 0.40s WALL ( 522 calls) Parallel routines fft_scatter : 158.06s CPU 159.30s WALL ( 656219 calls) PWSCF : 10m 6.36s CPU 10m26.85s WALL This run was terminated on: 15:45:24 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=