Program PWSCF v.5.1.1 starts on 7Oct2015 at 22:26:42 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: ./CIN.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 37 24 7 1140 600 97 Max 38 25 8 1144 627 101 Sum 1799 1183 349 54789 29393 4743 bravais-lattice index = 14 lattice parameter (alat) = 8.3830 a.u. unit-cell volume = 547.9811 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 54.0000 Ry charge density cutoff = 327.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.383048 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.199160 celldm(5)= -0.199160 celldm(6)= -0.199160 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.199160 0.979967 0.000000 ) a(3) = ( -0.199160 -0.243707 0.949180 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.203232 0.262005 ) b(2) = ( 0.000000 1.020443 0.262005 ) b(3) = ( 0.000000 0.000000 1.053541 ) PseudoPot. # 1 for I read from file: /home/autes/Pseudo/I_MT_PBE_v_3_oleg_edit.UPF MD5 check sum: 1ab4f4b5fa7db8de97d041ab18f0a614 Pseudo is Norm-conserving, Zval = 7.0 Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution) Using radial grid of 1247 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for C read from file: /home/autes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /home/autes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential I 7.00 126.90450 I( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 Cartesian axes number of k points= 365 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027397 k( 2) = ( 0.0075811 -0.0092768 0.0071958), wk = 0.0027397 k( 3) = ( 0.0151621 -0.0185535 0.0143916), wk = 0.0027397 k( 4) = ( 0.0227432 -0.0278303 0.0215874), wk = 0.0027397 k( 5) = ( 0.0303243 -0.0371070 0.0287832), wk = 0.0027397 k( 6) = ( 0.0379053 -0.0463838 0.0359789), wk = 0.0027397 k( 7) = ( 0.0454864 -0.0556605 0.0431747), wk = 0.0027397 k( 8) = ( 0.0530674 -0.0649373 0.0503705), wk = 0.0027397 k( 9) = ( 0.0606485 -0.0742140 0.0575663), wk = 0.0027397 k( 10) = ( 0.0682296 -0.0834908 0.0647621), wk = 0.0027397 k( 11) = ( 0.0758106 -0.0927675 0.0719579), wk = 0.0027397 k( 12) = ( 0.0833917 -0.1020443 0.0791537), wk = 0.0027397 k( 13) = ( 0.0909727 -0.1113210 0.0863495), wk = 0.0027397 k( 14) = ( 0.0985538 -0.1205978 0.0935453), wk = 0.0027397 k( 15) = ( 0.1061349 -0.1298745 0.1007410), wk = 0.0027397 k( 16) = ( 0.1137159 -0.1391513 0.1079368), wk = 0.0027397 k( 17) = ( 0.1212970 -0.1484280 0.1151326), wk = 0.0027397 k( 18) = ( 0.1288780 -0.1577048 0.1223284), wk = 0.0027397 k( 19) = ( 0.1364591 -0.1669815 0.1295242), wk = 0.0027397 k( 20) = ( 0.1440402 -0.1762583 0.1367200), wk = 0.0027397 k( 21) = ( 0.1516212 -0.1855350 0.1439158), wk = 0.0027397 k( 22) = ( 0.1592023 -0.1948118 0.1511116), wk = 0.0027397 k( 23) = ( 0.1667834 -0.2040885 0.1583074), wk = 0.0027397 k( 24) = ( 0.1743644 -0.2133653 0.1655032), wk = 0.0027397 k( 25) = ( 0.1819455 -0.2226420 0.1726989), wk = 0.0027397 k( 26) = ( 0.1895265 -0.2319188 0.1798947), wk = 0.0027397 k( 27) = ( 0.1971076 -0.2411955 0.1870905), wk = 0.0027397 k( 28) = ( 0.2046887 -0.2504723 0.1942863), wk = 0.0027397 k( 29) = ( 0.2122697 -0.2597490 0.2014821), wk = 0.0027397 k( 30) = ( 0.2198508 -0.2690258 0.2086779), wk = 0.0027397 k( 31) = ( 0.2274319 -0.2783025 0.2158737), wk = 0.0027397 k( 32) = ( 0.2350129 -0.2875793 0.2230695), wk = 0.0027397 k( 33) = ( 0.2425940 -0.2968560 0.2302652), wk = 0.0027397 k( 34) = ( 0.2501751 -0.3061328 0.2374610), wk = 0.0027397 k( 35) = ( 0.2577561 -0.3154095 0.2446568), wk = 0.0027397 k( 36) = ( 0.2653372 -0.3246863 0.2518526), wk = 0.0027397 k( 37) = ( 0.2729182 -0.3339630 0.2590484), wk = 0.0027397 k( 38) = ( 0.2804993 -0.3432398 0.2662442), wk = 0.0027397 k( 39) = ( 0.2880804 -0.3525165 0.2734400), wk = 0.0027397 k( 40) = ( 0.2956614 -0.3617933 0.2806358), wk = 0.0027397 k( 41) = ( 0.3032425 -0.3710700 0.2878316), wk = 0.0027397 k( 42) = ( 0.3108235 -0.3803468 0.2950274), wk = 0.0027397 k( 43) = ( 0.3184046 -0.3896235 0.3022231), wk = 0.0027397 k( 44) = ( 0.3259857 -0.3989003 0.3094189), wk = 0.0027397 k( 45) = ( 0.3335667 -0.4081770 0.3166147), wk = 0.0027397 k( 46) = ( 0.3411478 -0.4174538 0.3238105), wk = 0.0027397 k( 47) = ( 0.3487288 -0.4267305 0.3310063), wk = 0.0027397 k( 48) = ( 0.3563099 -0.4360073 0.3382021), wk = 0.0027397 k( 49) = ( 0.3638910 -0.4452841 0.3453979), wk = 0.0027397 k( 50) = ( 0.3714720 -0.4545608 0.3525937), wk = 0.0027397 k( 51) = ( 0.3790531 -0.4638376 0.3597895), wk = 0.0027397 k( 52) = ( 0.3866342 -0.4731143 0.3669852), wk = 0.0027397 k( 53) = ( 0.3942152 -0.4823911 0.3741810), wk = 0.0027397 k( 54) = ( 0.4017963 -0.4916678 0.3813768), wk = 0.0027397 k( 55) = ( 0.4093773 -0.5009446 0.3885726), wk = 0.0027397 k( 56) = ( 0.4169584 -0.5102213 0.3957684), wk = 0.0027397 k( 57) = ( 0.4169584 -0.5102213 0.3957684), wk = 0.0027397 k( 58) = ( 0.4228900 -0.5029630 0.4051257), wk = 0.0027397 k( 59) = ( 0.4288215 -0.4957048 0.4144830), wk = 0.0027397 k( 60) = ( 0.4347530 -0.4884465 0.4238403), wk = 0.0027397 k( 61) = ( 0.4406846 -0.4811882 0.4331976), wk = 0.0027397 k( 62) = ( 0.4466161 -0.4739299 0.4425549), wk = 0.0027397 k( 63) = ( 0.4525477 -0.4666717 0.4519122), wk = 0.0027397 k( 64) = ( 0.4584792 -0.4594134 0.4612696), wk = 0.0027397 k( 65) = ( 0.4644107 -0.4521551 0.4706269), wk = 0.0027397 k( 66) = ( 0.4703423 -0.4448968 0.4799842), wk = 0.0027397 k( 67) = ( 0.4762738 -0.4376386 0.4893415), wk = 0.0027397 k( 68) = ( 0.4822054 -0.4303803 0.4986988), wk = 0.0027397 k( 69) = ( 0.4881369 -0.4231220 0.5080561), wk = 0.0027397 k( 70) = ( 0.4940685 -0.4158637 0.5174134), wk = 0.0027397 k( 71) = ( 0.5000000 -0.4086054 0.5267707), wk = 0.0027397 k( 72) = ( 0.5000000 -0.4086054 0.5267707), wk = 0.0027397 k( 73) = ( 0.4972319 -0.3949853 0.5267707), wk = 0.0027397 k( 74) = ( 0.4944639 -0.3813651 0.5267707), wk = 0.0027397 k( 75) = ( 0.4916958 -0.3677449 0.5267707), wk = 0.0027397 k( 76) = ( 0.4889278 -0.3541247 0.5267707), wk = 0.0027397 k( 77) = ( 0.4861597 -0.3405045 0.5267707), wk = 0.0027397 k( 78) = ( 0.4833917 -0.3268844 0.5267707), wk = 0.0027397 k( 79) = ( 0.4806236 -0.3132642 0.5267707), wk = 0.0027397 k( 80) = ( 0.4778556 -0.2996440 0.5267707), wk = 0.0027397 k( 81) = ( 0.4750875 -0.2860238 0.5267707), wk = 0.0027397 k( 82) = ( 0.4723195 -0.2724036 0.5267707), wk = 0.0027397 k( 83) = ( 0.4695514 -0.2587835 0.5267707), wk = 0.0027397 k( 84) = ( 0.4667834 -0.2451633 0.5267707), wk = 0.0027397 k( 85) = ( 0.4640153 -0.2315431 0.5267707), wk = 0.0027397 k( 86) = ( 0.4612473 -0.2179229 0.5267707), wk = 0.0027397 k( 87) = ( 0.4584792 -0.2043027 0.5267707), wk = 0.0027397 k( 88) = ( 0.4557112 -0.1906825 0.5267707), wk = 0.0027397 k( 89) = ( 0.4529431 -0.1770624 0.5267707), wk = 0.0027397 k( 90) = ( 0.4501751 -0.1634422 0.5267707), wk = 0.0027397 k( 91) = ( 0.4474070 -0.1498220 0.5267707), wk = 0.0027397 k( 92) = ( 0.4446389 -0.1362018 0.5267707), wk = 0.0027397 k( 93) = ( 0.4418709 -0.1225816 0.5267707), wk = 0.0027397 k( 94) = ( 0.4391028 -0.1089615 0.5267707), wk = 0.0027397 k( 95) = ( 0.4363348 -0.0953413 0.5267707), wk = 0.0027397 k( 96) = ( 0.4335667 -0.0817211 0.5267707), wk = 0.0027397 k( 97) = ( 0.4307987 -0.0681009 0.5267707), wk = 0.0027397 k( 98) = ( 0.4280306 -0.0544807 0.5267707), wk = 0.0027397 k( 99) = ( 0.4252626 -0.0408605 0.5267707), wk = 0.0027397 k( 100) = ( 0.4224945 -0.0272404 0.5267707), wk = 0.0027397 k( 101) = ( 0.4197265 -0.0136202 0.5267707), wk = 0.0027397 k( 102) = ( 0.4169584 -0.0000000 0.5267707), wk = 0.0027397 k( 103) = ( 0.4141904 0.0136202 0.5267707), wk = 0.0027397 k( 104) = ( 0.4114223 0.0272404 0.5267707), wk = 0.0027397 k( 105) = ( 0.4086542 0.0408605 0.5267707), wk = 0.0027397 k( 106) = ( 0.4058862 0.0544807 0.5267707), wk = 0.0027397 k( 107) = ( 0.4031182 0.0681009 0.5267707), wk = 0.0027397 k( 108) = ( 0.4003501 0.0817211 0.5267707), wk = 0.0027397 k( 109) = ( 0.3975820 0.0953413 0.5267707), wk = 0.0027397 k( 110) = ( 0.3948140 0.1089615 0.5267707), wk = 0.0027397 k( 111) = ( 0.3920459 0.1225816 0.5267707), wk = 0.0027397 k( 112) = ( 0.3892779 0.1362018 0.5267707), wk = 0.0027397 k( 113) = ( 0.3865098 0.1498220 0.5267707), wk = 0.0027397 k( 114) = ( 0.3837418 0.1634422 0.5267707), wk = 0.0027397 k( 115) = ( 0.3809737 0.1770624 0.5267707), wk = 0.0027397 k( 116) = ( 0.3782057 0.1906825 0.5267707), wk = 0.0027397 k( 117) = ( 0.3754376 0.2043027 0.5267707), wk = 0.0027397 k( 118) = ( 0.3726696 0.2179229 0.5267707), wk = 0.0027397 k( 119) = ( 0.3699015 0.2315431 0.5267707), wk = 0.0027397 k( 120) = ( 0.3671335 0.2451633 0.5267707), wk = 0.0027397 k( 121) = ( 0.3643654 0.2587834 0.5267707), wk = 0.0027397 k( 122) = ( 0.3615973 0.2724036 0.5267707), wk = 0.0027397 k( 123) = ( 0.3588293 0.2860238 0.5267707), wk = 0.0027397 k( 124) = ( 0.3560612 0.2996440 0.5267707), wk = 0.0027397 k( 125) = ( 0.3532932 0.3132642 0.5267707), wk = 0.0027397 k( 126) = ( 0.3505251 0.3268844 0.5267707), wk = 0.0027397 k( 127) = ( 0.3477571 0.3405045 0.5267707), wk = 0.0027397 k( 128) = ( 0.3449890 0.3541247 0.5267707), wk = 0.0027397 k( 129) = ( 0.3422210 0.3677449 0.5267707), wk = 0.0027397 k( 130) = ( 0.3394529 0.3813651 0.5267707), wk = 0.0027397 k( 131) = ( 0.3366849 0.3949853 0.5267707), wk = 0.0027397 k( 132) = ( 0.3339168 0.4086054 0.5267707), wk = 0.0027397 k( 133) = ( 0.3339168 0.4086054 0.5267707), wk = 0.0027397 k( 134) = ( 0.3276165 0.4008959 0.5168317), wk = 0.0027397 k( 135) = ( 0.3213162 0.3931864 0.5068926), wk = 0.0027397 k( 136) = ( 0.3150159 0.3854768 0.4969535), wk = 0.0027397 k( 137) = ( 0.3087156 0.3777673 0.4870144), wk = 0.0027397 k( 138) = ( 0.3024152 0.3700578 0.4770754), wk = 0.0027397 k( 139) = ( 0.2961149 0.3623482 0.4671363), wk = 0.0027397 k( 140) = ( 0.2898146 0.3546387 0.4571972), wk = 0.0027397 k( 141) = ( 0.2835143 0.3469291 0.4472582), wk = 0.0027397 k( 142) = ( 0.2772140 0.3392196 0.4373191), wk = 0.0027397 k( 143) = ( 0.2709137 0.3315101 0.4273800), wk = 0.0027397 k( 144) = ( 0.2646133 0.3238005 0.4174409), wk = 0.0027397 k( 145) = ( 0.2583130 0.3160910 0.4075019), wk = 0.0027397 k( 146) = ( 0.2520127 0.3083815 0.3975628), wk = 0.0027397 k( 147) = ( 0.2457124 0.3006719 0.3876237), wk = 0.0027397 k( 148) = ( 0.2394121 0.2929624 0.3776847), wk = 0.0027397 k( 149) = ( 0.2331117 0.2852529 0.3677456), wk = 0.0027397 k( 150) = ( 0.2268114 0.2775433 0.3578065), wk = 0.0027397 k( 151) = ( 0.2205111 0.2698338 0.3478675), wk = 0.0027397 k( 152) = ( 0.2142108 0.2621242 0.3379284), wk = 0.0027397 k( 153) = ( 0.2079105 0.2544147 0.3279893), wk = 0.0027397 k( 154) = ( 0.2016102 0.2467052 0.3180502), wk = 0.0027397 k( 155) = ( 0.1953098 0.2389956 0.3081112), wk = 0.0027397 k( 156) = ( 0.1890095 0.2312861 0.2981721), wk = 0.0027397 k( 157) = ( 0.1827092 0.2235766 0.2882330), wk = 0.0027397 k( 158) = ( 0.1764089 0.2158670 0.2782940), wk = 0.0027397 k( 159) = ( 0.1701086 0.2081575 0.2683549), wk = 0.0027397 k( 160) = ( 0.1638082 0.2004480 0.2584158), wk = 0.0027397 k( 161) = ( 0.1575079 0.1927384 0.2484768), wk = 0.0027397 k( 162) = ( 0.1512076 0.1850289 0.2385377), wk = 0.0027397 k( 163) = ( 0.1449073 0.1773193 0.2285986), wk = 0.0027397 k( 164) = ( 0.1386070 0.1696098 0.2186595), wk = 0.0027397 k( 165) = ( 0.1323067 0.1619003 0.2087205), wk = 0.0027397 k( 166) = ( 0.1260063 0.1541907 0.1987814), wk = 0.0027397 k( 167) = ( 0.1197060 0.1464812 0.1888423), wk = 0.0027397 k( 168) = ( 0.1134057 0.1387717 0.1789033), wk = 0.0027397 k( 169) = ( 0.1071054 0.1310621 0.1689642), wk = 0.0027397 k( 170) = ( 0.1008051 0.1233526 0.1590251), wk = 0.0027397 k( 171) = ( 0.0945048 0.1156430 0.1490861), wk = 0.0027397 k( 172) = ( 0.0882044 0.1079335 0.1391470), wk = 0.0027397 k( 173) = ( 0.0819041 0.1002240 0.1292079), wk = 0.0027397 k( 174) = ( 0.0756038 0.0925144 0.1192688), wk = 0.0027397 k( 175) = ( 0.0693035 0.0848049 0.1093298), wk = 0.0027397 k( 176) = ( 0.0630032 0.0770954 0.0993907), wk = 0.0027397 k( 177) = ( 0.0567029 0.0693858 0.0894516), wk = 0.0027397 k( 178) = ( 0.0504025 0.0616763 0.0795126), wk = 0.0027397 k( 179) = ( 0.0441022 0.0539668 0.0695735), wk = 0.0027397 k( 180) = ( 0.0378019 0.0462572 0.0596344), wk = 0.0027397 k( 181) = ( 0.0315016 0.0385477 0.0496954), wk = 0.0027397 k( 182) = ( 0.0252013 0.0308381 0.0397563), wk = 0.0027397 k( 183) = ( 0.0189009 0.0231286 0.0298172), wk = 0.0027397 k( 184) = ( 0.0126006 0.0154191 0.0198781), wk = 0.0027397 k( 185) = ( 0.0063003 0.0077095 0.0099391), wk = 0.0027397 k( 186) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027397 k( 187) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027397 k( 188) = ( 0.0108696 -0.0088827 -0.0000000), wk = 0.0027397 k( 189) = ( 0.0217391 -0.0177655 -0.0000000), wk = 0.0027397 k( 190) = ( 0.0326087 -0.0266482 -0.0000000), wk = 0.0027397 k( 191) = ( 0.0434783 -0.0355309 -0.0000000), wk = 0.0027397 k( 192) = ( 0.0543478 -0.0444136 -0.0000000), wk = 0.0027397 k( 193) = ( 0.0652174 -0.0532964 -0.0000000), wk = 0.0027397 k( 194) = ( 0.0760870 -0.0621791 -0.0000000), wk = 0.0027397 k( 195) = ( 0.0869565 -0.0710618 -0.0000000), wk = 0.0027397 k( 196) = ( 0.0978261 -0.0799445 -0.0000000), wk = 0.0027397 k( 197) = ( 0.1086957 -0.0888273 -0.0000000), wk = 0.0027397 k( 198) = ( 0.1195652 -0.0977100 -0.0000000), wk = 0.0027397 k( 199) = ( 0.1304348 -0.1065927 -0.0000000), wk = 0.0027397 k( 200) = ( 0.1413043 -0.1154755 -0.0000000), wk = 0.0027397 k( 201) = ( 0.1521739 -0.1243582 -0.0000000), wk = 0.0027397 k( 202) = ( 0.1630435 -0.1332409 -0.0000000), wk = 0.0027397 k( 203) = ( 0.1739130 -0.1421236 -0.0000000), wk = 0.0027397 k( 204) = ( 0.1847826 -0.1510064 -0.0000000), wk = 0.0027397 k( 205) = ( 0.1956522 -0.1598891 -0.0000000), wk = 0.0027397 k( 206) = ( 0.2065217 -0.1687718 -0.0000000), wk = 0.0027397 k( 207) = ( 0.2173913 -0.1776545 -0.0000000), wk = 0.0027397 k( 208) = ( 0.2282609 -0.1865373 -0.0000000), wk = 0.0027397 k( 209) = ( 0.2391304 -0.1954200 -0.0000000), wk = 0.0027397 k( 210) = ( 0.2500000 -0.2043027 -0.0000000), wk = 0.0027397 k( 211) = ( 0.2608696 -0.2131855 -0.0000000), wk = 0.0027397 k( 212) = ( 0.2717391 -0.2220682 -0.0000000), wk = 0.0027397 k( 213) = ( 0.2826087 -0.2309509 -0.0000000), wk = 0.0027397 k( 214) = ( 0.2934783 -0.2398336 -0.0000000), wk = 0.0027397 k( 215) = ( 0.3043478 -0.2487164 -0.0000000), wk = 0.0027397 k( 216) = ( 0.3152174 -0.2575991 -0.0000000), wk = 0.0027397 k( 217) = ( 0.3260870 -0.2664818 -0.0000000), wk = 0.0027397 k( 218) = ( 0.3369565 -0.2753645 -0.0000000), wk = 0.0027397 k( 219) = ( 0.3478261 -0.2842473 -0.0000000), wk = 0.0027397 k( 220) = ( 0.3586956 -0.2931300 -0.0000000), wk = 0.0027397 k( 221) = ( 0.3695652 -0.3020127 -0.0000000), wk = 0.0027397 k( 222) = ( 0.3804348 -0.3108954 -0.0000000), wk = 0.0027397 k( 223) = ( 0.3913044 -0.3197782 -0.0000000), wk = 0.0027397 k( 224) = ( 0.4021739 -0.3286609 -0.0000000), wk = 0.0027397 k( 225) = ( 0.4130435 -0.3375436 -0.0000000), wk = 0.0027397 k( 226) = ( 0.4239130 -0.3464264 -0.0000000), wk = 0.0027397 k( 227) = ( 0.4347826 -0.3553091 -0.0000000), wk = 0.0027397 k( 228) = ( 0.4456522 -0.3641918 -0.0000000), wk = 0.0027397 k( 229) = ( 0.4565217 -0.3730745 -0.0000000), wk = 0.0027397 k( 230) = ( 0.4673913 -0.3819573 -0.0000000), wk = 0.0027397 k( 231) = ( 0.4782609 -0.3908400 -0.0000000), wk = 0.0027397 k( 232) = ( 0.4891304 -0.3997227 -0.0000000), wk = 0.0027397 k( 233) = ( 0.5000000 -0.4086054 -0.0000000), wk = 0.0027397 k( 234) = ( 0.5000000 -0.4086054 -0.0000000), wk = 0.0027397 k( 235) = ( 0.5027681 -0.4052183 -0.0131923), wk = 0.0027397 k( 236) = ( 0.5055361 -0.4018311 -0.0263846), wk = 0.0027397 k( 237) = ( 0.5083042 -0.3984439 -0.0395768), wk = 0.0027397 k( 238) = ( 0.5110722 -0.3950567 -0.0527691), wk = 0.0027397 k( 239) = ( 0.5138403 -0.3916695 -0.0659614), wk = 0.0027397 k( 240) = ( 0.5166083 -0.3882823 -0.0791537), wk = 0.0027397 k( 241) = ( 0.5193764 -0.3848951 -0.0923460), wk = 0.0027397 k( 242) = ( 0.5221444 -0.3815079 -0.1055382), wk = 0.0027397 k( 243) = ( 0.5249125 -0.3781207 -0.1187305), wk = 0.0027397 k( 244) = ( 0.5276805 -0.3747335 -0.1319228), wk = 0.0027397 k( 245) = ( 0.5304486 -0.3713463 -0.1451151), wk = 0.0027397 k( 246) = ( 0.5332166 -0.3679591 -0.1583074), wk = 0.0027397 k( 247) = ( 0.5359847 -0.3645719 -0.1714996), wk = 0.0027397 k( 248) = ( 0.5387527 -0.3611847 -0.1846919), wk = 0.0027397 k( 249) = ( 0.5415208 -0.3577975 -0.1978842), wk = 0.0027397 k( 250) = ( 0.5442889 -0.3544103 -0.2110765), wk = 0.0027397 k( 251) = ( 0.5470569 -0.3510231 -0.2242688), wk = 0.0027397 k( 252) = ( 0.5498249 -0.3476359 -0.2374610), wk = 0.0027397 k( 253) = ( 0.5525930 -0.3442487 -0.2506533), wk = 0.0027397 k( 254) = ( 0.5553611 -0.3408615 -0.2638456), wk = 0.0027397 k( 255) = ( 0.5581291 -0.3374743 -0.2770379), wk = 0.0027397 k( 256) = ( 0.5608972 -0.3340871 -0.2902302), wk = 0.0027397 k( 257) = ( 0.5636652 -0.3307000 -0.3034224), wk = 0.0027397 k( 258) = ( 0.5664333 -0.3273128 -0.3166147), wk = 0.0027397 k( 259) = ( 0.5692013 -0.3239256 -0.3298070), wk = 0.0027397 k( 260) = ( 0.5719694 -0.3205384 -0.3429993), wk = 0.0027397 k( 261) = ( 0.5747374 -0.3171512 -0.3561916), wk = 0.0027397 k( 262) = ( 0.5775055 -0.3137640 -0.3693838), wk = 0.0027397 k( 263) = ( 0.5802735 -0.3103768 -0.3825761), wk = 0.0027397 k( 264) = ( 0.5830416 -0.3069896 -0.3957684), wk = 0.0027397 k( 265) = ( 0.5830416 -0.3069896 -0.3957684), wk = 0.0027397 k( 266) = ( 0.5889731 -0.2997313 -0.3864111), wk = 0.0027397 k( 267) = ( 0.5949047 -0.2924730 -0.3770538), wk = 0.0027397 k( 268) = ( 0.6008362 -0.2852148 -0.3676965), wk = 0.0027397 k( 269) = ( 0.6067678 -0.2779565 -0.3583392), wk = 0.0027397 k( 270) = ( 0.6126993 -0.2706982 -0.3489819), wk = 0.0027397 k( 271) = ( 0.6186308 -0.2634399 -0.3396246), wk = 0.0027397 k( 272) = ( 0.6245624 -0.2561817 -0.3302672), wk = 0.0027397 k( 273) = ( 0.6304939 -0.2489234 -0.3209099), wk = 0.0027397 k( 274) = ( 0.6364255 -0.2416651 -0.3115526), wk = 0.0027397 k( 275) = ( 0.6423570 -0.2344068 -0.3021953), wk = 0.0027397 k( 276) = ( 0.6482885 -0.2271486 -0.2928380), wk = 0.0027397 k( 277) = ( 0.6542201 -0.2198903 -0.2834807), wk = 0.0027397 k( 278) = ( 0.6601516 -0.2126320 -0.2741234), wk = 0.0027397 k( 279) = ( 0.6660832 -0.2053737 -0.2647661), wk = 0.0027397 k( 280) = ( 0.6660832 -0.2053737 -0.2647661), wk = 0.0027397 k( 281) = ( 0.6617126 -0.1972951 -0.2543511), wk = 0.0027397 k( 282) = ( 0.6573420 -0.1892164 -0.2439362), wk = 0.0027397 k( 283) = ( 0.6529713 -0.1811377 -0.2335212), wk = 0.0027397 k( 284) = ( 0.6486007 -0.1730590 -0.2231062), wk = 0.0027397 k( 285) = ( 0.6442301 -0.1649804 -0.2126913), wk = 0.0027397 k( 286) = ( 0.6398595 -0.1569017 -0.2022763), wk = 0.0027397 k( 287) = ( 0.6354889 -0.1488230 -0.1918614), wk = 0.0027397 k( 288) = ( 0.6311183 -0.1407443 -0.1814464), wk = 0.0027397 k( 289) = ( 0.6267477 -0.1326657 -0.1710315), wk = 0.0027397 k( 290) = ( 0.6223771 -0.1245870 -0.1606165), wk = 0.0027397 k( 291) = ( 0.6180065 -0.1165083 -0.1502015), wk = 0.0027397 k( 292) = ( 0.6136359 -0.1084296 -0.1397866), wk = 0.0027397 k( 293) = ( 0.6092652 -0.1003510 -0.1293716), wk = 0.0027397 k( 294) = ( 0.6048946 -0.0922723 -0.1189567), wk = 0.0027397 k( 295) = ( 0.6005240 -0.0841936 -0.1085417), wk = 0.0027397 k( 296) = ( 0.5961534 -0.0761150 -0.0981268), wk = 0.0027397 k( 297) = ( 0.5917828 -0.0680363 -0.0877118), wk = 0.0027397 k( 298) = ( 0.5874122 -0.0599576 -0.0772968), wk = 0.0027397 k( 299) = ( 0.5830416 -0.0518789 -0.0668819), wk = 0.0027397 k( 300) = ( 0.5786710 -0.0438003 -0.0564669), wk = 0.0027397 k( 301) = ( 0.5743004 -0.0357216 -0.0460520), wk = 0.0027397 k( 302) = ( 0.5699298 -0.0276429 -0.0356370), wk = 0.0027397 k( 303) = ( 0.5655592 -0.0195642 -0.0252220), wk = 0.0027397 k( 304) = ( 0.5611885 -0.0114856 -0.0148071), wk = 0.0027397 k( 305) = ( 0.5568179 -0.0034069 -0.0043921), wk = 0.0027397 k( 306) = ( 0.5524473 0.0046718 0.0060228), wk = 0.0027397 k( 307) = ( 0.5480767 0.0127505 0.0164378), wk = 0.0027397 k( 308) = ( 0.5437061 0.0208291 0.0268527), wk = 0.0027397 k( 309) = ( 0.5393355 0.0289078 0.0372677), wk = 0.0027397 k( 310) = ( 0.5349649 0.0369865 0.0476827), wk = 0.0027397 k( 311) = ( 0.5305943 0.0450652 0.0580976), wk = 0.0027397 k( 312) = ( 0.5262237 0.0531438 0.0685126), wk = 0.0027397 k( 313) = ( 0.5218531 0.0612225 0.0789275), wk = 0.0027397 k( 314) = ( 0.5174824 0.0693012 0.0893425), wk = 0.0027397 k( 315) = ( 0.5131118 0.0773798 0.0997574), wk = 0.0027397 k( 316) = ( 0.5087412 0.0854585 0.1101724), wk = 0.0027397 k( 317) = ( 0.5043706 0.0935372 0.1205874), wk = 0.0027397 k( 318) = ( 0.5000000 0.1016159 0.1310023), wk = 0.0027397 k( 319) = ( 0.5000000 0.1016159 0.1310023), wk = 0.0027397 k( 320) = ( 0.5000000 0.0905241 0.1396060), wk = 0.0027397 k( 321) = ( 0.5000000 0.0794323 0.1482096), wk = 0.0027397 k( 322) = ( 0.5000000 0.0683406 0.1568133), wk = 0.0027397 k( 323) = ( 0.5000000 0.0572488 0.1654170), wk = 0.0027397 k( 324) = ( 0.5000000 0.0461570 0.1740206), wk = 0.0027397 k( 325) = ( 0.5000000 0.0350653 0.1826243), wk = 0.0027397 k( 326) = ( 0.5000000 0.0239735 0.1912279), wk = 0.0027397 k( 327) = ( 0.5000000 0.0128817 0.1998316), wk = 0.0027397 k( 328) = ( 0.5000000 0.0017899 0.2084353), wk = 0.0027397 k( 329) = ( 0.5000000 -0.0093018 0.2170389), wk = 0.0027397 k( 330) = ( 0.5000000 -0.0203936 0.2256426), wk = 0.0027397 k( 331) = ( 0.5000000 -0.0314853 0.2342462), wk = 0.0027397 k( 332) = ( 0.5000000 -0.0425771 0.2428499), wk = 0.0027397 k( 333) = ( 0.5000000 -0.0536689 0.2514536), wk = 0.0027397 k( 334) = ( 0.5000000 -0.0647607 0.2600572), wk = 0.0027397 k( 335) = ( 0.5000000 -0.0758524 0.2686609), wk = 0.0027397 k( 336) = ( 0.5000000 -0.0869442 0.2772646), wk = 0.0027397 k( 337) = ( 0.5000000 -0.0980360 0.2858682), wk = 0.0027397 k( 338) = ( 0.5000000 -0.1091277 0.2944719), wk = 0.0027397 k( 339) = ( 0.5000000 -0.1202195 0.3030755), wk = 0.0027397 k( 340) = ( 0.5000000 -0.1313113 0.3116792), wk = 0.0027397 k( 341) = ( 0.5000000 -0.1424030 0.3202829), wk = 0.0027397 k( 342) = ( 0.5000000 -0.1534948 0.3288865), wk = 0.0027397 k( 343) = ( 0.5000000 -0.1645866 0.3374902), wk = 0.0027397 k( 344) = ( 0.5000000 -0.1756783 0.3460938), wk = 0.0027397 k( 345) = ( 0.5000000 -0.1867701 0.3546975), wk = 0.0027397 k( 346) = ( 0.5000000 -0.1978619 0.3633012), wk = 0.0027397 k( 347) = ( 0.5000000 -0.2089536 0.3719048), wk = 0.0027397 k( 348) = ( 0.5000000 -0.2200454 0.3805085), wk = 0.0027397 k( 349) = ( 0.5000000 -0.2311372 0.3891121), wk = 0.0027397 k( 350) = ( 0.5000000 -0.2422289 0.3977158), wk = 0.0027397 k( 351) = ( 0.5000000 -0.2533207 0.4063195), wk = 0.0027397 k( 352) = ( 0.5000000 -0.2644125 0.4149231), wk = 0.0027397 k( 353) = ( 0.5000000 -0.2755042 0.4235268), wk = 0.0027397 k( 354) = ( 0.5000000 -0.2865960 0.4321304), wk = 0.0027397 k( 355) = ( 0.5000000 -0.2976878 0.4407341), wk = 0.0027397 k( 356) = ( 0.5000000 -0.3087795 0.4493378), wk = 0.0027397 k( 357) = ( 0.5000000 -0.3198713 0.4579414), wk = 0.0027397 k( 358) = ( 0.5000000 -0.3309631 0.4665451), wk = 0.0027397 k( 359) = ( 0.5000000 -0.3420548 0.4751488), wk = 0.0027397 k( 360) = ( 0.5000000 -0.3531466 0.4837524), wk = 0.0027397 k( 361) = ( 0.5000000 -0.3642384 0.4923561), wk = 0.0027397 k( 362) = ( 0.5000000 -0.3753301 0.5009597), wk = 0.0027397 k( 363) = ( 0.5000000 -0.3864219 0.5095634), wk = 0.0027397 k( 364) = ( 0.5000000 -0.3975137 0.5181671), wk = 0.0027397 k( 365) = ( 0.5000000 -0.4086054 0.5267707), wk = 0.0027397 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027397 k( 2) = ( 0.0075811 -0.0106008 0.0075811), wk = 0.0027397 k( 3) = ( 0.0151621 -0.0212015 0.0151621), wk = 0.0027397 k( 4) = ( 0.0227432 -0.0318023 0.0227432), wk = 0.0027397 k( 5) = ( 0.0303243 -0.0424030 0.0303242), wk = 0.0027397 k( 6) = ( 0.0379053 -0.0530038 0.0379053), wk = 0.0027397 k( 7) = ( 0.0454864 -0.0636045 0.0454864), wk = 0.0027397 k( 8) = ( 0.0530674 -0.0742053 0.0530674), wk = 0.0027397 k( 9) = ( 0.0606485 -0.0848060 0.0606485), wk = 0.0027397 k( 10) = ( 0.0682296 -0.0954068 0.0682296), wk = 0.0027397 k( 11) = ( 0.0758106 -0.1060076 0.0758106), wk = 0.0027397 k( 12) = ( 0.0833917 -0.1166083 0.0833917), wk = 0.0027397 k( 13) = ( 0.0909727 -0.1272091 0.0909727), wk = 0.0027397 k( 14) = ( 0.0985538 -0.1378098 0.0985538), wk = 0.0027397 k( 15) = ( 0.1061349 -0.1484106 0.1061349), wk = 0.0027397 k( 16) = ( 0.1137159 -0.1590113 0.1137159), wk = 0.0027397 k( 17) = ( 0.1212970 -0.1696121 0.1212970), wk = 0.0027397 k( 18) = ( 0.1288780 -0.1802129 0.1288780), wk = 0.0027397 k( 19) = ( 0.1364591 -0.1908136 0.1364591), wk = 0.0027397 k( 20) = ( 0.1440402 -0.2014144 0.1440402), wk = 0.0027397 k( 21) = ( 0.1516212 -0.2120151 0.1516212), wk = 0.0027397 k( 22) = ( 0.1592023 -0.2226159 0.1592023), wk = 0.0027397 k( 23) = ( 0.1667834 -0.2332166 0.1667834), wk = 0.0027397 k( 24) = ( 0.1743644 -0.2438174 0.1743644), wk = 0.0027397 k( 25) = ( 0.1819455 -0.2544182 0.1819455), wk = 0.0027397 k( 26) = ( 0.1895265 -0.2650189 0.1895265), wk = 0.0027397 k( 27) = ( 0.1971076 -0.2756197 0.1971076), wk = 0.0027397 k( 28) = ( 0.2046887 -0.2862204 0.2046887), wk = 0.0027397 k( 29) = ( 0.2122697 -0.2968212 0.2122697), wk = 0.0027397 k( 30) = ( 0.2198508 -0.3074219 0.2198508), wk = 0.0027397 k( 31) = ( 0.2274319 -0.3180227 0.2274319), wk = 0.0027397 k( 32) = ( 0.2350129 -0.3286234 0.2350129), wk = 0.0027397 k( 33) = ( 0.2425940 -0.3392242 0.2425940), wk = 0.0027397 k( 34) = ( 0.2501751 -0.3498250 0.2501751), wk = 0.0027397 k( 35) = ( 0.2577561 -0.3604257 0.2577561), wk = 0.0027397 k( 36) = ( 0.2653372 -0.3710265 0.2653372), wk = 0.0027397 k( 37) = ( 0.2729182 -0.3816272 0.2729182), wk = 0.0027397 k( 38) = ( 0.2804993 -0.3922280 0.2804993), wk = 0.0027397 k( 39) = ( 0.2880804 -0.4028287 0.2880804), wk = 0.0027397 k( 40) = ( 0.2956614 -0.4134295 0.2956614), wk = 0.0027397 k( 41) = ( 0.3032425 -0.4240303 0.3032425), wk = 0.0027397 k( 42) = ( 0.3108235 -0.4346310 0.3108235), wk = 0.0027397 k( 43) = ( 0.3184046 -0.4452318 0.3184046), wk = 0.0027397 k( 44) = ( 0.3259857 -0.4558325 0.3259857), wk = 0.0027397 k( 45) = ( 0.3335667 -0.4664333 0.3335667), wk = 0.0027397 k( 46) = ( 0.3411478 -0.4770340 0.3411478), wk = 0.0027397 k( 47) = ( 0.3487288 -0.4876348 0.3487288), wk = 0.0027397 k( 48) = ( 0.3563099 -0.4982355 0.3563099), wk = 0.0027397 k( 49) = ( 0.3638910 -0.5088363 0.3638910), wk = 0.0027397 k( 50) = ( 0.3714720 -0.5194370 0.3714720), wk = 0.0027397 k( 51) = ( 0.3790531 -0.5300378 0.3790531), wk = 0.0027397 k( 52) = ( 0.3866342 -0.5406386 0.3866342), wk = 0.0027397 k( 53) = ( 0.3942152 -0.5512393 0.3942152), wk = 0.0027397 k( 54) = ( 0.4017963 -0.5618401 0.4017963), wk = 0.0027397 k( 55) = ( 0.4093773 -0.5724408 0.4093773), wk = 0.0027397 k( 56) = ( 0.4169584 -0.5830416 0.4169584), wk = 0.0027397 k( 57) = ( 0.4169584 -0.5830416 0.4169584), wk = 0.0027397 k( 58) = ( 0.4228900 -0.5771101 0.4228899), wk = 0.0027397 k( 59) = ( 0.4288215 -0.5711785 0.4288215), wk = 0.0027397 k( 60) = ( 0.4347530 -0.5652470 0.4347530), wk = 0.0027397 k( 61) = ( 0.4406846 -0.5593154 0.4406846), wk = 0.0027397 k( 62) = ( 0.4466161 -0.5533839 0.4466161), wk = 0.0027397 k( 63) = ( 0.4525477 -0.5474523 0.4525477), wk = 0.0027397 k( 64) = ( 0.4584792 -0.5415208 0.4584792), wk = 0.0027397 k( 65) = ( 0.4644107 -0.5355892 0.4644107), wk = 0.0027397 k( 66) = ( 0.4703423 -0.5296577 0.4703423), wk = 0.0027397 k( 67) = ( 0.4762738 -0.5237262 0.4762738), wk = 0.0027397 k( 68) = ( 0.4822054 -0.5177946 0.4822054), wk = 0.0027397 k( 69) = ( 0.4881369 -0.5118631 0.4881369), wk = 0.0027397 k( 70) = ( 0.4940685 -0.5059315 0.4940685), wk = 0.0027397 k( 71) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0027397 k( 72) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0027397 k( 73) = ( 0.4972319 -0.4861014 0.4972319), wk = 0.0027397 k( 74) = ( 0.4944639 -0.4722028 0.4944639), wk = 0.0027397 k( 75) = ( 0.4916958 -0.4583042 0.4916958), wk = 0.0027397 k( 76) = ( 0.4889278 -0.4444055 0.4889278), wk = 0.0027397 k( 77) = ( 0.4861597 -0.4305069 0.4861597), wk = 0.0027397 k( 78) = ( 0.4833917 -0.4166083 0.4833917), wk = 0.0027397 k( 79) = ( 0.4806236 -0.4027097 0.4806236), wk = 0.0027397 k( 80) = ( 0.4778556 -0.3888111 0.4778556), wk = 0.0027397 k( 81) = ( 0.4750875 -0.3749125 0.4750875), wk = 0.0027397 k( 82) = ( 0.4723195 -0.3610139 0.4723195), wk = 0.0027397 k( 83) = ( 0.4695514 -0.3471152 0.4695514), wk = 0.0027397 k( 84) = ( 0.4667834 -0.3332166 0.4667834), wk = 0.0027397 k( 85) = ( 0.4640153 -0.3193180 0.4640153), wk = 0.0027397 k( 86) = ( 0.4612473 -0.3054194 0.4612473), wk = 0.0027397 k( 87) = ( 0.4584792 -0.2915208 0.4584792), wk = 0.0027397 k( 88) = ( 0.4557112 -0.2776222 0.4557112), wk = 0.0027397 k( 89) = ( 0.4529431 -0.2637236 0.4529431), wk = 0.0027397 k( 90) = ( 0.4501751 -0.2498249 0.4501751), wk = 0.0027397 k( 91) = ( 0.4474070 -0.2359263 0.4474070), wk = 0.0027397 k( 92) = ( 0.4446389 -0.2220277 0.4446389), wk = 0.0027397 k( 93) = ( 0.4418709 -0.2081291 0.4418709), wk = 0.0027397 k( 94) = ( 0.4391028 -0.1942305 0.4391028), wk = 0.0027397 k( 95) = ( 0.4363348 -0.1803319 0.4363348), wk = 0.0027397 k( 96) = ( 0.4335667 -0.1664333 0.4335667), wk = 0.0027397 k( 97) = ( 0.4307987 -0.1525347 0.4307987), wk = 0.0027397 k( 98) = ( 0.4280306 -0.1386360 0.4280306), wk = 0.0027397 k( 99) = ( 0.4252626 -0.1247374 0.4252626), wk = 0.0027397 k( 100) = ( 0.4224945 -0.1108388 0.4224945), wk = 0.0027397 k( 101) = ( 0.4197265 -0.0969402 0.4197265), wk = 0.0027397 k( 102) = ( 0.4169584 -0.0830416 0.4169584), wk = 0.0027397 k( 103) = ( 0.4141904 -0.0691430 0.4141904), wk = 0.0027397 k( 104) = ( 0.4114223 -0.0552444 0.4114223), wk = 0.0027397 k( 105) = ( 0.4086542 -0.0413458 0.4086543), wk = 0.0027397 k( 106) = ( 0.4058862 -0.0274471 0.4058862), wk = 0.0027397 k( 107) = ( 0.4031182 -0.0135485 0.4031182), wk = 0.0027397 k( 108) = ( 0.4003501 0.0003501 0.4003501), wk = 0.0027397 k( 109) = ( 0.3975820 0.0142487 0.3975820), wk = 0.0027397 k( 110) = ( 0.3948140 0.0281473 0.3948140), wk = 0.0027397 k( 111) = ( 0.3920459 0.0420459 0.3920459), wk = 0.0027397 k( 112) = ( 0.3892779 0.0559445 0.3892779), wk = 0.0027397 k( 113) = ( 0.3865098 0.0698432 0.3865098), wk = 0.0027397 k( 114) = ( 0.3837418 0.0837418 0.3837418), wk = 0.0027397 k( 115) = ( 0.3809737 0.0976404 0.3809737), wk = 0.0027397 k( 116) = ( 0.3782057 0.1115390 0.3782057), wk = 0.0027397 k( 117) = ( 0.3754376 0.1254376 0.3754376), wk = 0.0027397 k( 118) = ( 0.3726696 0.1393362 0.3726696), wk = 0.0027397 k( 119) = ( 0.3699015 0.1532348 0.3699015), wk = 0.0027397 k( 120) = ( 0.3671335 0.1671335 0.3671335), wk = 0.0027397 k( 121) = ( 0.3643654 0.1810321 0.3643654), wk = 0.0027397 k( 122) = ( 0.3615973 0.1949307 0.3615973), wk = 0.0027397 k( 123) = ( 0.3588293 0.2088293 0.3588293), wk = 0.0027397 k( 124) = ( 0.3560612 0.2227279 0.3560612), wk = 0.0027397 k( 125) = ( 0.3532932 0.2366265 0.3532932), wk = 0.0027397 k( 126) = ( 0.3505251 0.2505251 0.3505251), wk = 0.0027397 k( 127) = ( 0.3477571 0.2644238 0.3477571), wk = 0.0027397 k( 128) = ( 0.3449890 0.2783224 0.3449890), wk = 0.0027397 k( 129) = ( 0.3422210 0.2922210 0.3422210), wk = 0.0027397 k( 130) = ( 0.3394529 0.3061196 0.3394529), wk = 0.0027397 k( 131) = ( 0.3366849 0.3200182 0.3366849), wk = 0.0027397 k( 132) = ( 0.3339168 0.3339168 0.3339168), wk = 0.0027397 k( 133) = ( 0.3339168 0.3339168 0.3339168), wk = 0.0027397 k( 134) = ( 0.3276165 0.3276165 0.3276165), wk = 0.0027397 k( 135) = ( 0.3213162 0.3213162 0.3213162), wk = 0.0027397 k( 136) = ( 0.3150159 0.3150159 0.3150159), wk = 0.0027397 k( 137) = ( 0.3087156 0.3087156 0.3087156), wk = 0.0027397 k( 138) = ( 0.3024152 0.3024152 0.3024152), wk = 0.0027397 k( 139) = ( 0.2961149 0.2961149 0.2961149), wk = 0.0027397 k( 140) = ( 0.2898146 0.2898146 0.2898146), wk = 0.0027397 k( 141) = ( 0.2835143 0.2835143 0.2835143), wk = 0.0027397 k( 142) = ( 0.2772140 0.2772140 0.2772140), wk = 0.0027397 k( 143) = ( 0.2709137 0.2709137 0.2709137), wk = 0.0027397 k( 144) = ( 0.2646133 0.2646133 0.2646133), wk = 0.0027397 k( 145) = ( 0.2583130 0.2583130 0.2583130), wk = 0.0027397 k( 146) = ( 0.2520127 0.2520127 0.2520127), wk = 0.0027397 k( 147) = ( 0.2457124 0.2457124 0.2457124), wk = 0.0027397 k( 148) = ( 0.2394121 0.2394121 0.2394121), wk = 0.0027397 k( 149) = ( 0.2331117 0.2331117 0.2331117), wk = 0.0027397 k( 150) = ( 0.2268114 0.2268114 0.2268114), wk = 0.0027397 k( 151) = ( 0.2205111 0.2205111 0.2205111), wk = 0.0027397 k( 152) = ( 0.2142108 0.2142108 0.2142108), wk = 0.0027397 k( 153) = ( 0.2079105 0.2079105 0.2079105), wk = 0.0027397 k( 154) = ( 0.2016102 0.2016102 0.2016102), wk = 0.0027397 k( 155) = ( 0.1953098 0.1953098 0.1953098), wk = 0.0027397 k( 156) = ( 0.1890095 0.1890095 0.1890095), wk = 0.0027397 k( 157) = ( 0.1827092 0.1827092 0.1827092), wk = 0.0027397 k( 158) = ( 0.1764089 0.1764089 0.1764089), wk = 0.0027397 k( 159) = ( 0.1701086 0.1701086 0.1701086), wk = 0.0027397 k( 160) = ( 0.1638082 0.1638082 0.1638082), wk = 0.0027397 k( 161) = ( 0.1575079 0.1575079 0.1575079), wk = 0.0027397 k( 162) = ( 0.1512076 0.1512076 0.1512076), wk = 0.0027397 k( 163) = ( 0.1449073 0.1449073 0.1449073), wk = 0.0027397 k( 164) = ( 0.1386070 0.1386070 0.1386070), wk = 0.0027397 k( 165) = ( 0.1323067 0.1323067 0.1323067), wk = 0.0027397 k( 166) = ( 0.1260063 0.1260064 0.1260063), wk = 0.0027397 k( 167) = ( 0.1197060 0.1197060 0.1197060), wk = 0.0027397 k( 168) = ( 0.1134057 0.1134057 0.1134057), wk = 0.0027397 k( 169) = ( 0.1071054 0.1071054 0.1071054), wk = 0.0027397 k( 170) = ( 0.1008051 0.1008051 0.1008051), wk = 0.0027397 k( 171) = ( 0.0945048 0.0945048 0.0945048), wk = 0.0027397 k( 172) = ( 0.0882044 0.0882044 0.0882044), wk = 0.0027397 k( 173) = ( 0.0819041 0.0819041 0.0819041), wk = 0.0027397 k( 174) = ( 0.0756038 0.0756038 0.0756038), wk = 0.0027397 k( 175) = ( 0.0693035 0.0693035 0.0693035), wk = 0.0027397 k( 176) = ( 0.0630032 0.0630032 0.0630032), wk = 0.0027397 k( 177) = ( 0.0567029 0.0567029 0.0567029), wk = 0.0027397 k( 178) = ( 0.0504025 0.0504025 0.0504025), wk = 0.0027397 k( 179) = ( 0.0441022 0.0441022 0.0441022), wk = 0.0027397 k( 180) = ( 0.0378019 0.0378019 0.0378019), wk = 0.0027397 k( 181) = ( 0.0315016 0.0315016 0.0315016), wk = 0.0027397 k( 182) = ( 0.0252013 0.0252013 0.0252013), wk = 0.0027397 k( 183) = ( 0.0189009 0.0189009 0.0189009), wk = 0.0027397 k( 184) = ( 0.0126006 0.0126006 0.0126006), wk = 0.0027397 k( 185) = ( 0.0063003 0.0063003 0.0063003), wk = 0.0027397 k( 186) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027397 k( 187) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027397 k( 188) = ( 0.0108696 -0.0108696 -0.0000000), wk = 0.0027397 k( 189) = ( 0.0217391 -0.0217391 0.0000000), wk = 0.0027397 k( 190) = ( 0.0326087 -0.0326087 -0.0000000), wk = 0.0027397 k( 191) = ( 0.0434783 -0.0434783 0.0000000), wk = 0.0027397 k( 192) = ( 0.0543478 -0.0543478 -0.0000000), wk = 0.0027397 k( 193) = ( 0.0652174 -0.0652174 -0.0000000), wk = 0.0027397 k( 194) = ( 0.0760870 -0.0760870 -0.0000000), wk = 0.0027397 k( 195) = ( 0.0869565 -0.0869565 0.0000000), wk = 0.0027397 k( 196) = ( 0.0978261 -0.0978261 -0.0000000), wk = 0.0027397 k( 197) = ( 0.1086957 -0.1086957 -0.0000000), wk = 0.0027397 k( 198) = ( 0.1195652 -0.1195652 -0.0000000), wk = 0.0027397 k( 199) = ( 0.1304348 -0.1304348 -0.0000000), wk = 0.0027397 k( 200) = ( 0.1413043 -0.1413043 -0.0000000), wk = 0.0027397 k( 201) = ( 0.1521739 -0.1521739 -0.0000000), wk = 0.0027397 k( 202) = ( 0.1630435 -0.1630435 0.0000000), wk = 0.0027397 k( 203) = ( 0.1739130 -0.1739130 0.0000000), wk = 0.0027397 k( 204) = ( 0.1847826 -0.1847826 -0.0000000), wk = 0.0027397 k( 205) = ( 0.1956522 -0.1956522 -0.0000000), wk = 0.0027397 k( 206) = ( 0.2065217 -0.2065217 -0.0000000), wk = 0.0027397 k( 207) = ( 0.2173913 -0.2173913 -0.0000000), wk = 0.0027397 k( 208) = ( 0.2282609 -0.2282609 -0.0000000), wk = 0.0027397 k( 209) = ( 0.2391304 -0.2391304 -0.0000000), wk = 0.0027397 k( 210) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0027397 k( 211) = ( 0.2608696 -0.2608696 -0.0000000), wk = 0.0027397 k( 212) = ( 0.2717391 -0.2717391 -0.0000000), wk = 0.0027397 k( 213) = ( 0.2826087 -0.2826087 -0.0000000), wk = 0.0027397 k( 214) = ( 0.2934783 -0.2934783 -0.0000000), wk = 0.0027397 k( 215) = ( 0.3043478 -0.3043478 -0.0000000), wk = 0.0027397 k( 216) = ( 0.3152174 -0.3152174 -0.0000000), wk = 0.0027397 k( 217) = ( 0.3260870 -0.3260870 0.0000000), wk = 0.0027397 k( 218) = ( 0.3369565 -0.3369565 -0.0000000), wk = 0.0027397 k( 219) = ( 0.3478261 -0.3478261 -0.0000000), wk = 0.0027397 k( 220) = ( 0.3586956 -0.3586956 -0.0000000), wk = 0.0027397 k( 221) = ( 0.3695652 -0.3695652 -0.0000000), wk = 0.0027397 k( 222) = ( 0.3804348 -0.3804348 -0.0000000), wk = 0.0027397 k( 223) = ( 0.3913044 -0.3913044 -0.0000000), wk = 0.0027397 k( 224) = ( 0.4021739 -0.4021739 -0.0000000), wk = 0.0027397 k( 225) = ( 0.4130435 -0.4130435 -0.0000000), wk = 0.0027397 k( 226) = ( 0.4239130 -0.4239130 -0.0000000), wk = 0.0027397 k( 227) = ( 0.4347826 -0.4347826 -0.0000000), wk = 0.0027397 k( 228) = ( 0.4456522 -0.4456522 -0.0000000), wk = 0.0027397 k( 229) = ( 0.4565217 -0.4565217 -0.0000000), wk = 0.0027397 k( 230) = ( 0.4673913 -0.4673913 -0.0000000), wk = 0.0027397 k( 231) = ( 0.4782609 -0.4782609 -0.0000000), wk = 0.0027397 k( 232) = ( 0.4891304 -0.4891304 -0.0000000), wk = 0.0027397 k( 233) = ( 0.5000000 -0.5000000 -0.0000000), wk = 0.0027397 k( 234) = ( 0.5000000 -0.5000000 -0.0000000), wk = 0.0027397 k( 235) = ( 0.5027681 -0.4972320 -0.0138986), wk = 0.0027397 k( 236) = ( 0.5055361 -0.4944639 -0.0277972), wk = 0.0027397 k( 237) = ( 0.5083042 -0.4916958 -0.0416958), wk = 0.0027397 k( 238) = ( 0.5110722 -0.4889278 -0.0555945), wk = 0.0027397 k( 239) = ( 0.5138403 -0.4861597 -0.0694931), wk = 0.0027397 k( 240) = ( 0.5166083 -0.4833917 -0.0833917), wk = 0.0027397 k( 241) = ( 0.5193764 -0.4806236 -0.0972903), wk = 0.0027397 k( 242) = ( 0.5221444 -0.4778556 -0.1111889), wk = 0.0027397 k( 243) = ( 0.5249125 -0.4750875 -0.1250875), wk = 0.0027397 k( 244) = ( 0.5276805 -0.4723195 -0.1389861), wk = 0.0027397 k( 245) = ( 0.5304486 -0.4695514 -0.1528848), wk = 0.0027397 k( 246) = ( 0.5332166 -0.4667834 -0.1667834), wk = 0.0027397 k( 247) = ( 0.5359847 -0.4640153 -0.1806820), wk = 0.0027397 k( 248) = ( 0.5387527 -0.4612473 -0.1945806), wk = 0.0027397 k( 249) = ( 0.5415208 -0.4584792 -0.2084792), wk = 0.0027397 k( 250) = ( 0.5442889 -0.4557112 -0.2223778), wk = 0.0027397 k( 251) = ( 0.5470569 -0.4529431 -0.2362764), wk = 0.0027397 k( 252) = ( 0.5498249 -0.4501751 -0.2501751), wk = 0.0027397 k( 253) = ( 0.5525930 -0.4474070 -0.2640737), wk = 0.0027397 k( 254) = ( 0.5553611 -0.4446389 -0.2779723), wk = 0.0027397 k( 255) = ( 0.5581291 -0.4418709 -0.2918709), wk = 0.0027397 k( 256) = ( 0.5608972 -0.4391028 -0.3057695), wk = 0.0027397 k( 257) = ( 0.5636652 -0.4363348 -0.3196681), wk = 0.0027397 k( 258) = ( 0.5664333 -0.4335667 -0.3335667), wk = 0.0027397 k( 259) = ( 0.5692013 -0.4307987 -0.3474653), wk = 0.0027397 k( 260) = ( 0.5719694 -0.4280306 -0.3613640), wk = 0.0027397 k( 261) = ( 0.5747374 -0.4252626 -0.3752626), wk = 0.0027397 k( 262) = ( 0.5775055 -0.4224945 -0.3891612), wk = 0.0027397 k( 263) = ( 0.5802735 -0.4197265 -0.4030598), wk = 0.0027397 k( 264) = ( 0.5830416 -0.4169584 -0.4169584), wk = 0.0027397 k( 265) = ( 0.5830416 -0.4169584 -0.4169584), wk = 0.0027397 k( 266) = ( 0.5889731 -0.4110269 -0.4110269), wk = 0.0027397 k( 267) = ( 0.5949047 -0.4050953 -0.4050953), wk = 0.0027397 k( 268) = ( 0.6008362 -0.3991638 -0.3991638), wk = 0.0027397 k( 269) = ( 0.6067678 -0.3932322 -0.3932322), wk = 0.0027397 k( 270) = ( 0.6126993 -0.3873007 -0.3873007), wk = 0.0027397 k( 271) = ( 0.6186308 -0.3813692 -0.3813692), wk = 0.0027397 k( 272) = ( 0.6245624 -0.3754376 -0.3754376), wk = 0.0027397 k( 273) = ( 0.6304939 -0.3695061 -0.3695061), wk = 0.0027397 k( 274) = ( 0.6364255 -0.3635745 -0.3635745), wk = 0.0027397 k( 275) = ( 0.6423570 -0.3576430 -0.3576430), wk = 0.0027397 k( 276) = ( 0.6482885 -0.3517114 -0.3517115), wk = 0.0027397 k( 277) = ( 0.6542201 -0.3457799 -0.3457799), wk = 0.0027397 k( 278) = ( 0.6601516 -0.3398484 -0.3398484), wk = 0.0027397 k( 279) = ( 0.6660832 -0.3339168 -0.3339168), wk = 0.0027397 k( 280) = ( 0.6660832 -0.3339168 -0.3339168), wk = 0.0027397 k( 281) = ( 0.6617126 -0.3251295 -0.3251295), wk = 0.0027397 k( 282) = ( 0.6573420 -0.3163422 -0.3163423), wk = 0.0027397 k( 283) = ( 0.6529713 -0.3075550 -0.3075550), wk = 0.0027397 k( 284) = ( 0.6486007 -0.2987677 -0.2987677), wk = 0.0027397 k( 285) = ( 0.6442301 -0.2899804 -0.2899804), wk = 0.0027397 k( 286) = ( 0.6398595 -0.2811931 -0.2811931), wk = 0.0027397 k( 287) = ( 0.6354889 -0.2724058 -0.2724058), wk = 0.0027397 k( 288) = ( 0.6311183 -0.2636185 -0.2636185), wk = 0.0027397 k( 289) = ( 0.6267477 -0.2548313 -0.2548313), wk = 0.0027397 k( 290) = ( 0.6223771 -0.2460440 -0.2460440), wk = 0.0027397 k( 291) = ( 0.6180065 -0.2372567 -0.2372567), wk = 0.0027397 k( 292) = ( 0.6136359 -0.2284694 -0.2284694), wk = 0.0027397 k( 293) = ( 0.6092652 -0.2196821 -0.2196821), wk = 0.0027397 k( 294) = ( 0.6048946 -0.2108948 -0.2108948), wk = 0.0027397 k( 295) = ( 0.6005240 -0.2021075 -0.2021076), wk = 0.0027397 k( 296) = ( 0.5961534 -0.1933203 -0.1933203), wk = 0.0027397 k( 297) = ( 0.5917828 -0.1845330 -0.1845330), wk = 0.0027397 k( 298) = ( 0.5874122 -0.1757457 -0.1757457), wk = 0.0027397 k( 299) = ( 0.5830416 -0.1669584 -0.1669584), wk = 0.0027397 k( 300) = ( 0.5786710 -0.1581711 -0.1581711), wk = 0.0027397 k( 301) = ( 0.5743004 -0.1493838 -0.1493838), wk = 0.0027397 k( 302) = ( 0.5699298 -0.1405966 -0.1405966), wk = 0.0027397 k( 303) = ( 0.5655592 -0.1318093 -0.1318093), wk = 0.0027397 k( 304) = ( 0.5611885 -0.1230220 -0.1230220), wk = 0.0027397 k( 305) = ( 0.5568179 -0.1142347 -0.1142347), wk = 0.0027397 k( 306) = ( 0.5524473 -0.1054474 -0.1054474), wk = 0.0027397 k( 307) = ( 0.5480767 -0.0966601 -0.0966601), wk = 0.0027397 k( 308) = ( 0.5437061 -0.0878729 -0.0878729), wk = 0.0027397 k( 309) = ( 0.5393355 -0.0790856 -0.0790856), wk = 0.0027397 k( 310) = ( 0.5349649 -0.0702983 -0.0702983), wk = 0.0027397 k( 311) = ( 0.5305943 -0.0615110 -0.0615110), wk = 0.0027397 k( 312) = ( 0.5262237 -0.0527237 -0.0527237), wk = 0.0027397 k( 313) = ( 0.5218531 -0.0439364 -0.0439364), wk = 0.0027397 k( 314) = ( 0.5174824 -0.0351491 -0.0351491), wk = 0.0027397 k( 315) = ( 0.5131118 -0.0263618 -0.0263619), wk = 0.0027397 k( 316) = ( 0.5087412 -0.0175746 -0.0175746), wk = 0.0027397 k( 317) = ( 0.5043706 -0.0087873 -0.0087873), wk = 0.0027397 k( 318) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0027397 k( 319) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0027397 k( 320) = ( 0.5000000 -0.0108696 0.0108696), wk = 0.0027397 k( 321) = ( 0.5000000 -0.0217391 0.0217391), wk = 0.0027397 k( 322) = ( 0.5000000 -0.0326087 0.0326087), wk = 0.0027397 k( 323) = ( 0.5000000 -0.0434783 0.0434783), wk = 0.0027397 k( 324) = ( 0.5000000 -0.0543478 0.0543478), wk = 0.0027397 k( 325) = ( 0.5000000 -0.0652174 0.0652174), wk = 0.0027397 k( 326) = ( 0.5000000 -0.0760870 0.0760870), wk = 0.0027397 k( 327) = ( 0.5000000 -0.0869565 0.0869565), wk = 0.0027397 k( 328) = ( 0.5000000 -0.0978261 0.0978261), wk = 0.0027397 k( 329) = ( 0.5000000 -0.1086957 0.1086957), wk = 0.0027397 k( 330) = ( 0.5000000 -0.1195652 0.1195652), wk = 0.0027397 k( 331) = ( 0.5000000 -0.1304348 0.1304348), wk = 0.0027397 k( 332) = ( 0.5000000 -0.1413043 0.1413043), wk = 0.0027397 k( 333) = ( 0.5000000 -0.1521739 0.1521739), wk = 0.0027397 k( 334) = ( 0.5000000 -0.1630435 0.1630435), wk = 0.0027397 k( 335) = ( 0.5000000 -0.1739130 0.1739130), wk = 0.0027397 k( 336) = ( 0.5000000 -0.1847826 0.1847826), wk = 0.0027397 k( 337) = ( 0.5000000 -0.1956522 0.1956522), wk = 0.0027397 k( 338) = ( 0.5000000 -0.2065217 0.2065217), wk = 0.0027397 k( 339) = ( 0.5000000 -0.2173913 0.2173913), wk = 0.0027397 k( 340) = ( 0.5000000 -0.2282609 0.2282609), wk = 0.0027397 k( 341) = ( 0.5000000 -0.2391304 0.2391304), wk = 0.0027397 k( 342) = ( 0.5000000 -0.2500000 0.2500000), wk = 0.0027397 k( 343) = ( 0.5000000 -0.2608696 0.2608696), wk = 0.0027397 k( 344) = ( 0.5000000 -0.2717391 0.2717391), wk = 0.0027397 k( 345) = ( 0.5000000 -0.2826087 0.2826087), wk = 0.0027397 k( 346) = ( 0.5000000 -0.2934783 0.2934783), wk = 0.0027397 k( 347) = ( 0.5000000 -0.3043478 0.3043478), wk = 0.0027397 k( 348) = ( 0.5000000 -0.3152174 0.3152174), wk = 0.0027397 k( 349) = ( 0.5000000 -0.3260870 0.3260870), wk = 0.0027397 k( 350) = ( 0.5000000 -0.3369565 0.3369565), wk = 0.0027397 k( 351) = ( 0.5000000 -0.3478261 0.3478261), wk = 0.0027397 k( 352) = ( 0.5000000 -0.3586956 0.3586956), wk = 0.0027397 k( 353) = ( 0.5000000 -0.3695652 0.3695652), wk = 0.0027397 k( 354) = ( 0.5000000 -0.3804348 0.3804348), wk = 0.0027397 k( 355) = ( 0.5000000 -0.3913044 0.3913044), wk = 0.0027397 k( 356) = ( 0.5000000 -0.4021739 0.4021739), wk = 0.0027397 k( 357) = ( 0.5000000 -0.4130435 0.4130435), wk = 0.0027397 k( 358) = ( 0.5000000 -0.4239130 0.4239130), wk = 0.0027397 k( 359) = ( 0.5000000 -0.4347826 0.4347826), wk = 0.0027397 k( 360) = ( 0.5000000 -0.4456522 0.4456522), wk = 0.0027397 k( 361) = ( 0.5000000 -0.4565217 0.4565217), wk = 0.0027397 k( 362) = ( 0.5000000 -0.4673913 0.4673913), wk = 0.0027397 k( 363) = ( 0.5000000 -0.4782609 0.4782609), wk = 0.0027397 k( 364) = ( 0.5000000 -0.4891304 0.4891304), wk = 0.0027397 k( 365) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0027397 Dense grid: 54789 G-vectors FFT dimensions: ( 50, 50, 50) Smooth grid: 29393 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 160, 24) NL pseudopotentials 0.05 Mb ( 80, 44) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1141) G-vector shells 0.01 Mb ( 970) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.23 Mb ( 160, 96) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.03 Mb ( 44, 2, 24) Check: negative/imaginary core charge= -0.000006 0.000000 The potential is recalculated from file : ./CIN.save/charge-density.dat Starting wfc are 24 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 40.4 secs Computing kpt #: 2 total cpu time spent up to now is 40.7 secs Computing kpt #: 3 total cpu time spent up to now is 41.2 secs Computing kpt #: 4 total cpu time spent up to now is 41.4 secs Computing kpt #: 5 total cpu time spent up to now is 41.7 secs Computing kpt #: 6 total cpu time spent up to now is 41.9 secs Computing kpt #: 7 total cpu time spent up to now is 42.2 secs Computing kpt #: 8 total cpu time spent up to now is 42.5 secs Computing kpt #: 9 total cpu time spent up to now is 42.8 secs Computing kpt #: 10 total cpu time spent up to now is 43.2 secs Computing kpt #: 11 total cpu time spent up to now is 43.8 secs Computing kpt #: 12 total cpu time spent up to now is 44.5 secs Computing kpt #: 13 total cpu time spent up to now is 45.0 secs Computing kpt #: 14 total cpu time spent up to now is 45.3 secs Computing kpt #: 15 total cpu time spent up to now is 45.7 secs Computing kpt #: 16 total cpu time spent up to now is 45.9 secs Computing kpt #: 17 total cpu time spent up to now is 46.2 secs Computing kpt #: 18 total cpu time spent up to now is 46.6 secs Computing kpt #: 19 total cpu time spent up to now is 46.9 secs Computing kpt #: 20 total cpu time spent up to now is 47.3 secs Computing kpt #: 21 total cpu time spent up to now is 47.6 secs Computing kpt #: 22 total cpu time spent up to now is 47.9 secs Computing kpt #: 23 total cpu time spent up to now is 48.2 secs Computing kpt #: 24 total cpu time spent up to now is 48.8 secs Computing kpt #: 25 total cpu time spent up to now is 49.3 secs Computing kpt #: 26 total cpu time spent up to now is 49.8 secs Computing kpt #: 27 total cpu time spent up to now is 50.1 secs Computing kpt #: 28 total cpu time spent up to now is 50.5 secs Computing kpt #: 29 total cpu time spent up to now is 50.8 secs Computing kpt #: 30 total cpu time spent up to now is 51.1 secs Computing kpt #: 31 total cpu time spent up to now is 51.5 secs Computing kpt #: 32 total cpu time spent up to now is 51.8 secs Computing kpt #: 33 total cpu time spent up to now is 52.2 secs Computing kpt #: 34 total cpu time spent up to now is 52.6 secs Computing kpt #: 35 total cpu time spent up to now is 53.1 secs Computing kpt #: 36 total cpu time spent up to now is 53.5 secs Computing kpt #: 37 total cpu time spent up to now is 54.0 secs Computing kpt #: 38 total cpu time spent up to now is 54.4 secs Computing kpt #: 39 total cpu time spent up to now is 55.0 secs Computing kpt #: 40 total cpu time spent up to now is 55.6 secs Computing kpt #: 41 total cpu time spent up to now is 56.2 secs Computing kpt #: 42 total cpu time spent up to now is 56.7 secs Computing kpt #: 43 total cpu time spent up to now is 57.1 secs Computing kpt #: 44 total cpu time spent up to now is 57.5 secs Computing kpt #: 45 total cpu time spent up to now is 58.0 secs Computing kpt #: 46 total cpu time spent up to now is 58.5 secs Computing kpt #: 47 total cpu time spent up to now is 58.9 secs Computing kpt #: 48 total cpu time spent up to now is 59.3 secs Computing kpt #: 49 total cpu time spent up to now is 59.8 secs Computing kpt #: 50 total cpu time spent up to now is 60.2 secs Computing kpt #: 51 total cpu time spent up to now is 61.2 secs Computing kpt #: 52 total cpu time spent up to now is 63.0 secs Computing kpt #: 53 total cpu time spent up to now is 63.5 secs Computing kpt #: 54 total cpu time spent up to now is 64.1 secs Computing kpt #: 55 total cpu time spent up to now is 64.5 secs Computing kpt #: 56 total cpu time spent up to now is 65.0 secs Computing kpt #: 57 total cpu time spent up to now is 65.5 secs Computing kpt #: 58 total cpu time spent up to now is 66.0 secs Computing kpt #: 59 total cpu time spent up to now is 66.5 secs Computing kpt #: 60 total cpu time spent up to now is 67.1 secs Computing kpt #: 61 total cpu time spent up to now is 67.7 secs Computing kpt #: 62 total cpu time spent up to now is 68.2 secs Computing kpt #: 63 total cpu time spent up to now is 68.8 secs Computing kpt #: 64 total cpu time spent up to now is 69.4 secs Computing kpt #: 65 total cpu time spent up to now is 70.1 secs Computing kpt #: 66 total cpu time spent up to now is 70.6 secs Computing kpt #: 67 total cpu time spent up to now is 71.2 secs Computing kpt #: 68 total cpu time spent up to now is 71.8 secs Computing kpt #: 69 total cpu time spent up to now is 72.3 secs Computing kpt #: 70 total cpu time spent up to now is 73.3 secs Computing kpt #: 71 total cpu time spent up to now is 74.9 secs Computing kpt #: 72 total cpu time spent up to now is 75.9 secs Computing kpt #: 73 total cpu time spent up to now is 76.4 secs Computing kpt #: 74 total cpu time spent up to now is 77.1 secs Computing kpt #: 75 total cpu time spent up to now is 77.5 secs Computing kpt #: 76 total cpu time spent up to now is 77.9 secs Computing kpt #: 77 total cpu time spent up to now is 78.3 secs Computing kpt #: 78 total cpu time spent up to now is 78.7 secs Computing kpt #: 79 total cpu time spent up to now is 79.1 secs Computing kpt #: 80 total cpu time spent up to now is 79.6 secs Computing kpt #: 81 total cpu time spent up to now is 80.0 secs Computing kpt #: 82 total cpu time spent up to now is 80.4 secs Computing kpt #: 83 total cpu time spent up to now is 80.8 secs Computing kpt #: 84 total cpu time spent up to now is 81.1 secs Computing kpt #: 85 total cpu time spent up to now is 81.5 secs Computing kpt #: 86 total cpu time spent up to now is 81.9 secs Computing kpt #: 87 total cpu time spent up to now is 82.3 secs Computing kpt #: 88 total cpu time spent up to now is 82.6 secs Computing kpt #: 89 total cpu time spent up to now is 83.0 secs Computing kpt #: 90 total cpu time spent up to now is 83.3 secs Computing kpt #: 91 total cpu time spent up to now is 83.6 secs Computing kpt #: 92 total cpu time spent up to now is 84.0 secs Computing kpt #: 93 total cpu time spent up to now is 84.6 secs Computing kpt #: 94 total cpu time spent up to now is 85.3 secs Computing kpt #: 95 total cpu time spent up to now is 86.0 secs Computing kpt #: 96 total cpu time spent up to now is 86.7 secs Computing kpt #: 97 total cpu time spent up to now is 87.4 secs Computing kpt #: 98 total cpu time spent up to now is 88.2 secs Computing kpt #: 99 total cpu time spent up to now is 89.0 secs Computing kpt #: 100 total cpu time spent up to now is 89.7 secs Computing kpt #: 101 total cpu time spent up to now is 90.2 secs Computing kpt #: 102 total cpu time spent up to now is 90.7 secs Computing kpt #: 103 total cpu time spent up to now is 91.3 secs Computing kpt #: 104 total cpu time spent up to now is 91.7 secs Computing kpt #: 105 total cpu time spent up to now is 92.2 secs Computing kpt #: 106 total cpu time spent up to now is 92.6 secs Computing kpt #: 107 total cpu time spent up to now is 93.0 secs Computing kpt #: 108 total cpu time spent up to now is 93.3 secs Computing kpt #: 109 total cpu time spent up to now is 93.7 secs Computing kpt #: 110 total cpu time spent up to now is 94.0 secs Computing kpt #: 111 total cpu time spent up to now is 94.3 secs Computing kpt #: 112 total cpu time spent up to now is 94.7 secs Computing kpt #: 113 total cpu time spent up to now is 95.0 secs Computing kpt #: 114 total cpu time spent up to now is 95.4 secs Computing kpt #: 115 total cpu time spent up to now is 95.8 secs Computing kpt #: 116 total cpu time spent up to now is 96.3 secs Computing kpt #: 117 total cpu time spent up to now is 96.6 secs Computing kpt #: 118 total cpu time spent up to now is 97.0 secs Computing kpt #: 119 total cpu time spent up to now is 97.4 secs Computing kpt #: 120 total cpu time spent up to now is 97.8 secs Computing kpt #: 121 total cpu time spent up to now is 98.3 secs Computing kpt #: 122 total cpu time spent up to now is 98.7 secs Computing kpt #: 123 total cpu time spent up to now is 99.2 secs Computing kpt #: 124 total cpu time spent up to now is 99.7 secs Computing kpt #: 125 total cpu time spent up to now is 100.0 secs Computing kpt #: 126 total cpu time spent up to now is 100.4 secs Computing kpt #: 127 total cpu time spent up to now is 100.8 secs Computing kpt #: 128 total cpu time spent up to now is 101.2 secs Computing kpt #: 129 total cpu time spent up to now is 101.8 secs Computing kpt #: 130 total cpu time spent up to now is 102.5 secs Computing kpt #: 131 total cpu time spent up to now is 103.2 secs Computing kpt #: 132 total cpu time spent up to now is 103.8 secs Computing kpt #: 133 total cpu time spent up to now is 104.2 secs Computing kpt #: 134 total cpu time spent up to now is 104.6 secs Computing kpt #: 135 total cpu time spent up to now is 105.2 secs Computing kpt #: 136 total cpu time spent up to now is 105.7 secs Computing kpt #: 137 total cpu time spent up to now is 106.4 secs Computing kpt #: 138 total cpu time spent up to now is 106.9 secs Computing kpt #: 139 total cpu time spent up to now is 107.4 secs Computing kpt #: 140 total cpu time spent up to now is 107.8 secs Computing kpt #: 141 total cpu time spent up to now is 108.3 secs Computing kpt #: 142 total cpu time spent up to now is 108.8 secs Computing kpt #: 143 total cpu time spent up to now is 109.3 secs Computing kpt #: 144 total cpu time spent up to now is 109.7 secs Computing kpt #: 145 total cpu time spent up to now is 110.1 secs Computing kpt #: 146 total cpu time spent up to now is 110.5 secs Computing kpt #: 147 total cpu time spent up to now is 110.8 secs Computing kpt #: 148 total cpu time spent up to now is 111.1 secs Computing kpt #: 149 total cpu time spent up to now is 111.4 secs Computing kpt #: 150 total cpu time spent up to now is 111.7 secs Computing kpt #: 151 total cpu time spent up to now is 111.9 secs Computing kpt #: 152 total cpu time spent up to now is 112.2 secs Computing kpt #: 153 total cpu time spent up to now is 112.5 secs Computing kpt #: 154 total cpu time spent up to now is 112.8 secs Computing kpt #: 155 total cpu time spent up to now is 113.1 secs Computing kpt #: 156 total cpu time spent up to now is 113.3 secs Computing kpt #: 157 total cpu time spent up to now is 113.6 secs Computing kpt #: 158 total cpu time spent up to now is 113.9 secs Computing kpt #: 159 total cpu time spent up to now is 114.2 secs Computing kpt #: 160 total cpu time spent up to now is 114.5 secs Computing kpt #: 161 total cpu time spent up to now is 114.8 secs Computing kpt #: 162 total cpu time spent up to now is 115.2 secs Computing kpt #: 163 total cpu time spent up to now is 115.5 secs Computing kpt #: 164 total cpu time spent up to now is 115.8 secs Computing kpt #: 165 total cpu time spent up to now is 116.1 secs Computing kpt #: 166 total cpu time spent up to now is 116.5 secs Computing kpt #: 167 total cpu time spent up to now is 116.8 secs Computing kpt #: 168 total cpu time spent up to now is 117.2 secs Computing kpt #: 169 total cpu time spent up to now is 117.5 secs Computing kpt #: 170 total cpu time spent up to now is 117.8 secs Computing kpt #: 171 total cpu time spent up to now is 118.2 secs Computing kpt #: 172 total cpu time spent up to now is 118.6 secs Computing kpt #: 173 total cpu time spent up to now is 118.9 secs Computing kpt #: 174 total cpu time spent up to now is 119.2 secs Computing kpt #: 175 total cpu time spent up to now is 119.6 secs Computing kpt #: 176 total cpu time spent up to now is 119.8 secs Computing kpt #: 177 total cpu time spent up to now is 120.1 secs Computing kpt #: 178 total cpu time spent up to now is 120.4 secs Computing kpt #: 179 total cpu time spent up to now is 120.6 secs Computing kpt #: 180 total cpu time spent up to now is 120.9 secs Computing kpt #: 181 total cpu time spent up to now is 121.3 secs Computing kpt #: 182 total cpu time spent up to now is 121.6 secs Computing kpt #: 183 total cpu time spent up to now is 122.0 secs Computing kpt #: 184 total cpu time spent up to now is 123.3 secs Computing kpt #: 185 total cpu time spent up to now is 123.7 secs Computing kpt #: 186 total cpu time spent up to now is 124.1 secs Computing kpt #: 187 total cpu time spent up to now is 124.5 secs Computing kpt #: 188 total cpu time spent up to now is 125.1 secs Computing kpt #: 189 total cpu time spent up to now is 125.5 secs Computing kpt #: 190 total cpu time spent up to now is 126.3 secs Computing kpt #: 191 total cpu time spent up to now is 126.8 secs Computing kpt #: 192 total cpu time spent up to now is 127.8 secs Computing kpt #: 193 total cpu time spent up to now is 128.6 secs Computing kpt #: 194 total cpu time spent up to now is 129.5 secs Computing kpt #: 195 total cpu time spent up to now is 129.8 secs Computing kpt #: 196 total cpu time spent up to now is 130.1 secs Computing kpt #: 197 total cpu time spent up to now is 130.4 secs Computing kpt #: 198 total cpu time spent up to now is 130.6 secs Computing kpt #: 199 total cpu time spent up to now is 130.9 secs Computing kpt #: 200 total cpu time spent up to now is 131.2 secs Computing kpt #: 201 total cpu time spent up to now is 131.5 secs Computing kpt #: 202 total cpu time spent up to now is 131.7 secs Computing kpt #: 203 total cpu time spent up to now is 132.0 secs Computing kpt #: 204 total cpu time spent up to now is 132.3 secs Computing kpt #: 205 total cpu time spent up to now is 132.6 secs Computing kpt #: 206 total cpu time spent up to now is 132.9 secs Computing kpt #: 207 total cpu time spent up to now is 133.2 secs Computing kpt #: 208 total cpu time spent up to now is 133.7 secs Computing kpt #: 209 total cpu time spent up to now is 134.0 secs Computing kpt #: 210 total cpu time spent up to now is 134.3 secs Computing kpt #: 211 total cpu time spent up to now is 135.0 secs Computing kpt #: 212 total cpu time spent up to now is 135.3 secs Computing kpt #: 213 total cpu time spent up to now is 135.8 secs Computing kpt #: 214 total cpu time spent up to now is 136.1 secs Computing kpt #: 215 total cpu time spent up to now is 136.4 secs Computing kpt #: 216 total cpu time spent up to now is 136.7 secs Computing kpt #: 217 total cpu time spent up to now is 137.0 secs Computing kpt #: 218 total cpu time spent up to now is 137.2 secs Computing kpt #: 219 total cpu time spent up to now is 137.9 secs Computing kpt #: 220 total cpu time spent up to now is 138.5 secs Computing kpt #: 221 total cpu time spent up to now is 138.9 secs Computing kpt #: 222 total cpu time spent up to now is 139.4 secs Computing kpt #: 223 total cpu time spent up to now is 139.8 secs Computing kpt #: 224 total cpu time spent up to now is 140.6 secs Computing kpt #: 225 total cpu time spent up to now is 141.1 secs Computing kpt #: 226 total cpu time spent up to now is 141.5 secs Computing kpt #: 227 total cpu time spent up to now is 141.9 secs Computing kpt #: 228 total cpu time spent up to now is 142.2 secs Computing kpt #: 229 total cpu time spent up to now is 142.6 secs Computing kpt #: 230 total cpu time spent up to now is 143.0 secs Computing kpt #: 231 total cpu time spent up to now is 143.4 secs Computing kpt #: 232 total cpu time spent up to now is 143.8 secs Computing kpt #: 233 total cpu time spent up to now is 144.2 secs Computing kpt #: 234 total cpu time spent up to now is 144.5 secs Computing kpt #: 235 total cpu time spent up to now is 144.9 secs Computing kpt #: 236 total cpu time spent up to now is 145.3 secs Computing kpt #: 237 total cpu time spent up to now is 145.7 secs Computing kpt #: 238 total cpu time spent up to now is 146.1 secs Computing kpt #: 239 total cpu time spent up to now is 146.9 secs Computing kpt #: 240 total cpu time spent up to now is 147.2 secs Computing kpt #: 241 total cpu time spent up to now is 147.5 secs Computing kpt #: 242 total cpu time spent up to now is 147.8 secs Computing kpt #: 243 total cpu time spent up to now is 148.1 secs Computing kpt #: 244 total cpu time spent up to now is 148.4 secs Computing kpt #: 245 total cpu time spent up to now is 148.7 secs Computing kpt #: 246 total cpu time spent up to now is 148.9 secs Computing kpt #: 247 total cpu time spent up to now is 149.2 secs Computing kpt #: 248 total cpu time spent up to now is 149.5 secs Computing kpt #: 249 total cpu time spent up to now is 149.8 secs Computing kpt #: 250 total cpu time spent up to now is 150.1 secs Computing kpt #: 251 total cpu time spent up to now is 150.6 secs Computing kpt #: 252 total cpu time spent up to now is 150.9 secs Computing kpt #: 253 total cpu time spent up to now is 151.5 secs Computing kpt #: 254 total cpu time spent up to now is 151.9 secs Computing kpt #: 255 total cpu time spent up to now is 152.4 secs Computing kpt #: 256 total cpu time spent up to now is 152.9 secs Computing kpt #: 257 total cpu time spent up to now is 153.3 secs Computing kpt #: 258 total cpu time spent up to now is 153.9 secs Computing kpt #: 259 total cpu time spent up to now is 154.3 secs Computing kpt #: 260 total cpu time spent up to now is 154.7 secs Computing kpt #: 261 total cpu time spent up to now is 155.1 secs Computing kpt #: 262 total cpu time spent up to now is 155.5 secs Computing kpt #: 263 total cpu time spent up to now is 155.9 secs Computing kpt #: 264 total cpu time spent up to now is 156.4 secs Computing kpt #: 265 total cpu time spent up to now is 156.9 secs Computing kpt #: 266 total cpu time spent up to now is 157.5 secs Computing kpt #: 267 total cpu time spent up to now is 158.0 secs Computing kpt #: 268 total cpu time spent up to now is 158.5 secs Computing kpt #: 269 total cpu time spent up to now is 159.0 secs Computing kpt #: 270 total cpu time spent up to now is 159.5 secs Computing kpt #: 271 total cpu time spent up to now is 159.9 secs Computing kpt #: 272 total cpu time spent up to now is 160.4 secs Computing kpt #: 273 total cpu time spent up to now is 160.8 secs Computing kpt #: 274 total cpu time spent up to now is 161.4 secs Computing kpt #: 275 total cpu time spent up to now is 162.3 secs Computing kpt #: 276 total cpu time spent up to now is 162.7 secs Computing kpt #: 277 total cpu time spent up to now is 163.1 secs Computing kpt #: 278 total cpu time spent up to now is 163.6 secs Computing kpt #: 279 total cpu time spent up to now is 164.0 secs Computing kpt #: 280 total cpu time spent up to now is 164.4 secs Computing kpt #: 281 total cpu time spent up to now is 165.1 secs Computing kpt #: 282 total cpu time spent up to now is 165.6 secs Computing kpt #: 283 total cpu time spent up to now is 166.1 secs Computing kpt #: 284 total cpu time spent up to now is 166.6 secs Computing kpt #: 285 total cpu time spent up to now is 167.2 secs Computing kpt #: 286 total cpu time spent up to now is 167.8 secs Computing kpt #: 287 total cpu time spent up to now is 168.3 secs Computing kpt #: 288 total cpu time spent up to now is 168.9 secs Computing kpt #: 289 total cpu time spent up to now is 169.3 secs Computing kpt #: 290 total cpu time spent up to now is 169.8 secs Computing kpt #: 291 total cpu time spent up to now is 170.2 secs Computing kpt #: 292 total cpu time spent up to now is 170.7 secs Computing kpt #: 293 total cpu time spent up to now is 171.1 secs Computing kpt #: 294 total cpu time spent up to now is 171.5 secs Computing kpt #: 295 total cpu time spent up to now is 171.9 secs Computing kpt #: 296 total cpu time spent up to now is 172.3 secs Computing kpt #: 297 total cpu time spent up to now is 172.7 secs Computing kpt #: 298 total cpu time spent up to now is 173.1 secs Computing kpt #: 299 total cpu time spent up to now is 173.5 secs Computing kpt #: 300 total cpu time spent up to now is 173.8 secs Computing kpt #: 301 total cpu time spent up to now is 174.2 secs Computing kpt #: 302 total cpu time spent up to now is 174.6 secs Computing kpt #: 303 total cpu time spent up to now is 174.9 secs Computing kpt #: 304 total cpu time spent up to now is 175.3 secs Computing kpt #: 305 total cpu time spent up to now is 175.6 secs Computing kpt #: 306 total cpu time spent up to now is 176.0 secs Computing kpt #: 307 total cpu time spent up to now is 176.3 secs Computing kpt #: 308 total cpu time spent up to now is 176.7 secs Computing kpt #: 309 total cpu time spent up to now is 177.0 secs Computing kpt #: 310 total cpu time spent up to now is 177.4 secs Computing kpt #: 311 total cpu time spent up to now is 177.7 secs Computing kpt #: 312 total cpu time spent up to now is 178.1 secs Computing kpt #: 313 total cpu time spent up to now is 178.4 secs Computing kpt #: 314 total cpu time spent up to now is 178.7 secs Computing kpt #: 315 total cpu time spent up to now is 179.1 secs Computing kpt #: 316 total cpu time spent up to now is 179.4 secs Computing kpt #: 317 total cpu time spent up to now is 179.7 secs Computing kpt #: 318 total cpu time spent up to now is 180.4 secs Computing kpt #: 319 total cpu time spent up to now is 180.8 secs Computing kpt #: 320 total cpu time spent up to now is 181.3 secs Computing kpt #: 321 total cpu time spent up to now is 181.7 secs Computing kpt #: 322 total cpu time spent up to now is 182.2 secs Computing kpt #: 323 total cpu time spent up to now is 182.7 secs Computing kpt #: 324 total cpu time spent up to now is 183.3 secs Computing kpt #: 325 total cpu time spent up to now is 183.9 secs Computing kpt #: 326 total cpu time spent up to now is 184.3 secs Computing kpt #: 327 total cpu time spent up to now is 184.7 secs Computing kpt #: 328 total cpu time spent up to now is 185.1 secs Computing kpt #: 329 total cpu time spent up to now is 185.5 secs Computing kpt #: 330 total cpu time spent up to now is 185.9 secs Computing kpt #: 331 total cpu time spent up to now is 186.4 secs Computing kpt #: 332 total cpu time spent up to now is 186.8 secs Computing kpt #: 333 total cpu time spent up to now is 187.3 secs Computing kpt #: 334 total cpu time spent up to now is 187.7 secs Computing kpt #: 335 total cpu time spent up to now is 188.3 secs Computing kpt #: 336 total cpu time spent up to now is 188.8 secs Computing kpt #: 337 total cpu time spent up to now is 189.3 secs Computing kpt #: 338 total cpu time spent up to now is 189.9 secs Computing kpt #: 339 total cpu time spent up to now is 190.3 secs Computing kpt #: 340 total cpu time spent up to now is 190.7 secs Computing kpt #: 341 total cpu time spent up to now is 191.0 secs Computing kpt #: 342 total cpu time spent up to now is 191.5 secs Computing kpt #: 343 total cpu time spent up to now is 191.8 secs Computing kpt #: 344 total cpu time spent up to now is 192.2 secs Computing kpt #: 345 total cpu time spent up to now is 192.6 secs Computing kpt #: 346 total cpu time spent up to now is 193.6 secs Computing kpt #: 347 total cpu time spent up to now is 194.1 secs Computing kpt #: 348 total cpu time spent up to now is 194.7 secs Computing kpt #: 349 total cpu time spent up to now is 195.2 secs Computing kpt #: 350 total cpu time spent up to now is 195.9 secs Computing kpt #: 351 total cpu time spent up to now is 196.3 secs Computing kpt #: 352 total cpu time spent up to now is 197.0 secs Computing kpt #: 353 total cpu time spent up to now is 197.5 secs Computing kpt #: 354 total cpu time spent up to now is 198.1 secs Computing kpt #: 355 total cpu time spent up to now is 198.5 secs Computing kpt #: 356 total cpu time spent up to now is 198.9 secs Computing kpt #: 357 total cpu time spent up to now is 199.3 secs Computing kpt #: 358 total cpu time spent up to now is 199.8 secs Computing kpt #: 359 total cpu time spent up to now is 200.2 secs Computing kpt #: 360 total cpu time spent up to now is 200.7 secs Computing kpt #: 361 total cpu time spent up to now is 201.2 secs Computing kpt #: 362 total cpu time spent up to now is 201.7 secs Computing kpt #: 363 total cpu time spent up to now is 202.2 secs Computing kpt #: 364 total cpu time spent up to now is 202.8 secs Computing kpt #: 365 total cpu time spent up to now is 203.2 secs ethr = 6.25E-11, avg # of iterations = 24.9 total cpu time spent up to now is 203.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3657 PWs) bands (ev): -15.9821 -15.9821 -11.9502 -11.9502 -6.2564 -6.2564 -2.1176 -2.1176 -2.0517 -2.0517 -1.7070 -1.7070 -0.2138 -0.2138 0.4630 0.4630 4.5555 4.5555 4.8021 4.8021 4.8133 4.8133 6.3182 6.3182 k = 0.0076-0.0093 0.0072 ( 3668 PWs) bands (ev): -15.9820 -15.9820 -11.9502 -11.9501 -6.2566 -6.2561 -2.1186 -2.1179 -2.0522 -2.0522 -1.7086 -1.7062 -0.2170 -0.2113 0.4623 0.4623 4.5511 4.5612 4.8019 4.8041 4.8142 4.8142 6.3171 6.3259 k = 0.0152-0.0186 0.0144 ( 3664 PWs) bands (ev): -15.9818 -15.9818 -11.9500 -11.9498 -6.2567 -6.2556 -2.1208 -2.1194 -2.0538 -2.0538 -1.7111 -1.7063 -0.2209 -0.2096 0.4604 0.4604 4.5478 4.5681 4.8033 4.8077 4.8168 4.8171 6.3227 6.3403 k = 0.0227-0.0278 0.0216 ( 3665 PWs) bands (ev): -15.9815 -15.9815 -11.9496 -11.9493 -6.2568 -6.2551 -2.1244 -2.1223 -2.0563 -2.0563 -1.7144 -1.7073 -0.2255 -0.2087 0.4572 0.4572 4.5457 4.5761 4.8062 4.8127 4.8211 4.8220 6.3352 6.3612 k = 0.0303-0.0371 0.0288 ( 3665 PWs) bands (ev): -15.9811 -15.9810 -11.9490 -11.9487 -6.2567 -6.2544 -2.1295 -2.1265 -2.0597 -2.0596 -1.7186 -1.7093 -0.2307 -0.2085 0.4527 0.4527 4.5447 4.5853 4.8107 4.8187 4.8276 4.8292 6.3546 6.3883 k = 0.0379-0.0464 0.0360 ( 3663 PWs) bands (ev): -15.9805 -15.9805 -11.9483 -11.9478 -6.2564 -6.2537 -2.1360 -2.1322 -2.0639 -2.0637 -1.7234 -1.7121 -0.2364 -0.2091 0.4472 0.4472 4.5446 4.5954 4.8168 4.8253 4.8365 4.8385 6.3807 6.4217 k = 0.0455-0.0557 0.0432 ( 3661 PWs) bands (ev): -15.9799 -15.9798 -11.9474 -11.9469 -6.2561 -6.2528 -2.1443 -2.1394 -2.0688 -2.0685 -1.7290 -1.7159 -0.2425 -0.2104 0.4405 0.4406 4.5453 4.6064 4.8244 4.8323 4.8479 4.8499 6.4135 6.4610 k = 0.0531-0.0649 0.0504 ( 3669 PWs) bands (ev): -15.9791 -15.9790 -11.9463 -11.9457 -6.2556 -6.2518 -2.1543 -2.1484 -2.0742 -2.0738 -1.7353 -1.7206 -0.2490 -0.2123 0.4330 0.4331 4.5467 4.6181 4.8338 4.8399 4.8615 4.8633 6.4529 6.5061 k = 0.0606-0.0742 0.0576 ( 3669 PWs) bands (ev): -15.9782 -15.9781 -11.9451 -11.9444 -6.2551 -6.2507 -2.1662 -2.1592 -2.0800 -2.0795 -1.7423 -1.7262 -0.2558 -0.2149 0.4245 0.4248 4.5487 4.6301 4.8449 4.8485 4.8770 4.8787 6.4988 6.5569 k = 0.0682-0.0835 0.0648 ( 3669 PWs) bands (ev): -15.9772 -15.9771 -11.9437 -11.9429 -6.2543 -6.2494 -2.1800 -2.1719 -2.0862 -2.0856 -1.7499 -1.7326 -0.2627 -0.2181 0.4154 0.4158 4.5510 4.6421 4.8578 4.8581 4.8944 4.8959 6.5509 6.6129 k = 0.0758-0.0928 0.0720 ( 3670 PWs) bands (ev): -15.9761 -15.9760 -11.9421 -11.9413 -6.2534 -6.2480 -2.1957 -2.1864 -2.0927 -2.0919 -1.7581 -1.7400 -0.2698 -0.2219 0.4056 0.4063 4.5536 4.6539 4.8689 4.8725 4.9134 4.9148 6.6090 6.6741 k = 0.0834-0.1020 0.0792 ( 3668 PWs) bands (ev): -15.9749 -15.9747 -11.9404 -11.9395 -6.2524 -6.2465 -2.2133 -2.2028 -2.0994 -2.0986 -1.7668 -1.7481 -0.2769 -0.2261 0.3954 0.3963 4.5563 4.6651 4.8813 4.8889 4.9341 4.9353 6.6728 6.7401 k = 0.0910-0.1113 0.0863 ( 3668 PWs) bands (ev): -15.9736 -15.9734 -11.9385 -11.9375 -6.2511 -6.2448 -2.2327 -2.2210 -2.1065 -2.1056 -1.7761 -1.7571 -0.2840 -0.2309 0.3848 0.3861 4.5589 4.6753 4.8955 4.9070 4.9561 4.9572 6.7419 6.8106 k = 0.0986-0.1206 0.0935 ( 3670 PWs) bands (ev): -15.9722 -15.9720 -11.9364 -11.9354 -6.2497 -6.2430 -2.2537 -2.2408 -2.1138 -2.1129 -1.7858 -1.7668 -0.2910 -0.2361 0.3740 0.3757 4.5615 4.6842 4.9115 4.9268 4.9795 4.9805 6.8160 6.8853 k = 0.1061-0.1299 0.1007 ( 3670 PWs) bands (ev): -15.9707 -15.9706 -11.9343 -11.9331 -6.2481 -6.2409 -2.2763 -2.2623 -2.1215 -2.1206 -1.7961 -1.7772 -0.2980 -0.2418 0.3630 0.3652 4.5639 4.6916 4.9297 4.9482 5.0040 5.0049 6.8947 6.9640 k = 0.1137-0.1392 0.1079 ( 3673 PWs) bands (ev): -15.9692 -15.9690 -11.9319 -11.9307 -6.2463 -6.2387 -2.3003 -2.2852 -2.1295 -2.1285 -1.8068 -1.7884 -0.3049 -0.2479 0.3520 0.3548 4.5660 4.6974 4.9498 4.9710 5.0296 5.0305 6.9776 7.0462 k = 0.1213-0.1484 0.1151 ( 3671 PWs) bands (ev): -15.9675 -15.9674 -11.9294 -11.9282 -6.2443 -6.2363 -2.3256 -2.3094 -2.1379 -2.1369 -1.8180 -1.8002 -0.3118 -0.2546 0.3410 0.3445 4.5679 4.7016 4.9719 4.9952 5.0562 5.0570 7.0643 7.1316 k = 0.1289-0.1577 0.1223 ( 3669 PWs) bands (ev): -15.9659 -15.9657 -11.9268 -11.9255 -6.2420 -6.2337 -2.3519 -2.3348 -2.1466 -2.1456 -1.8297 -1.8126 -0.3187 -0.2617 0.3301 0.3344 4.5695 4.7043 4.9959 5.0205 5.0835 5.0843 7.1543 7.2198 k = 0.1365-0.1670 0.1295 ( 3675 PWs) bands (ev): -15.9641 -15.9640 -11.9241 -11.9227 -6.2395 -6.2309 -2.3792 -2.3611 -2.1557 -2.1547 -1.8417 -1.8256 -0.3257 -0.2694 0.3194 0.3246 4.5708 4.7056 5.0214 5.0470 5.1115 5.1122 7.2472 7.3105 k = 0.1440-0.1763 0.1367 ( 3672 PWs) bands (ev): -15.9623 -15.9622 -11.9212 -11.9198 -6.2367 -6.2278 -2.4072 -2.3883 -2.1652 -2.1641 -1.8542 -1.8391 -0.3327 -0.2775 0.3089 0.3150 4.5718 4.7056 5.0483 5.0743 5.1401 5.1408 7.3425 7.4033 k = 0.1516-0.1855 0.1439 ( 3674 PWs) bands (ev): -15.9605 -15.9603 -11.9183 -11.9168 -6.2337 -6.2245 -2.4357 -2.4160 -2.1751 -2.1740 -1.8672 -1.8533 -0.3399 -0.2862 0.2986 0.3056 4.5725 4.7045 5.0764 5.1023 5.1690 5.1698 7.4398 7.4977 k = 0.1592-0.1948 0.1511 ( 3674 PWs) bands (ev): -15.9586 -15.9585 -11.9152 -11.9137 -6.2304 -6.2209 -2.4645 -2.4443 -2.1854 -2.1842 -1.8805 -1.8679 -0.3473 -0.2955 0.2886 0.2964 4.5731 4.7025 5.1054 5.1310 5.1983 5.1991 7.5385 7.5933 k = 0.1668-0.2041 0.1583 ( 3670 PWs) bands (ev): -15.9567 -15.9566 -11.9121 -11.9105 -6.2268 -6.2171 -2.4935 -2.4727 -2.1960 -2.1948 -1.8943 -1.8829 -0.3550 -0.3053 0.2787 0.2874 4.5734 4.6997 5.1351 5.1601 5.2278 5.2286 7.6383 7.6897 k = 0.1744-0.2134 0.1655 ( 3674 PWs) bands (ev): -15.9548 -15.9546 -11.9088 -11.9072 -6.2228 -6.2130 -2.5224 -2.5012 -2.2071 -2.2058 -1.9085 -1.8985 -0.3630 -0.3156 0.2690 0.2785 4.5737 4.6963 5.1654 5.1894 5.2573 5.2583 7.7386 7.7864 k = 0.1819-0.2226 0.1727 ( 3669 PWs) bands (ev): -15.9529 -15.9527 -11.9055 -11.9039 -6.2186 -6.2087 -2.5510 -2.5295 -2.2186 -2.2172 -1.9231 -1.9145 -0.3714 -0.3265 0.2594 0.2696 4.5739 4.6923 5.1960 5.2189 5.2868 5.2879 7.8388 7.8830 k = 0.1895-0.2319 0.1799 ( 3667 PWs) bands (ev): -15.9510 -15.9508 -11.9021 -11.9005 -6.2140 -6.2040 -2.5792 -2.5575 -2.2304 -2.2290 -1.9381 -1.9309 -0.3802 -0.3379 0.2498 0.2606 4.5741 4.6880 5.2268 5.2484 5.3162 5.3174 7.9385 7.9790 k = 0.1971-0.2412 0.1871 ( 3671 PWs) bands (ev): -15.9490 -15.9488 -11.8987 -11.8971 -6.2091 -6.1991 -2.6068 -2.5850 -2.2426 -2.2411 -1.9536 -1.9477 -0.3893 -0.3498 0.2401 0.2514 4.5743 4.6835 5.2577 5.2779 5.3453 5.3468 8.0372 8.0739 k = 0.2047-0.2505 0.1943 ( 3670 PWs) bands (ev): -15.9471 -15.9469 -11.8953 -11.8937 -6.2039 -6.1938 -2.6336 -2.6117 -2.2552 -2.2536 -1.9694 -1.9649 -0.3989 -0.3621 0.2302 0.2418 4.5747 4.6788 5.2885 5.3071 5.3742 5.3759 8.1342 8.1673 k = 0.2123-0.2597 0.2015 ( 3672 PWs) bands (ev): -15.9451 -15.9450 -11.8918 -11.8902 -6.1983 -6.1882 -2.6594 -2.6376 -2.2681 -2.2664 -1.9857 -1.9824 -0.4088 -0.3748 0.2200 0.2317 4.5753 4.6741 5.3192 5.3360 5.4027 5.4047 8.2290 8.2585 k = 0.2199-0.2690 0.2087 ( 3671 PWs) bands (ev): -15.9432 -15.9431 -11.8884 -11.8867 -6.1923 -6.1823 -2.6841 -2.6624 -2.2813 -2.2795 -2.0023 -2.0003 -0.4192 -0.3878 0.2094 0.2210 4.5762 4.6695 5.3495 5.3646 5.4308 5.4331 8.3212 8.3473 k = 0.2274-0.2783 0.2159 ( 3667 PWs) bands (ev): -15.9413 -15.9412 -11.8850 -11.8833 -6.1860 -6.1761 -2.7075 -2.6861 -2.2949 -2.2930 -2.0194 -2.0186 -0.4299 -0.4012 0.1981 0.2095 4.5774 4.6651 5.3795 5.3928 5.4585 5.4611 8.4102 8.4330 k = 0.2350-0.2876 0.2231 ( 3671 PWs) bands (ev): -15.9395 -15.9393 -11.8816 -11.8799 -6.1792 -6.1695 -2.7296 -2.7084 -2.3088 -2.3067 -2.0372 -2.0368 -0.4409 -0.4148 0.1862 0.1973 4.5790 4.6611 5.4092 5.4205 5.4857 5.4885 8.4956 8.5154 k = 0.2426-0.2969 0.2303 ( 3673 PWs) bands (ev): -15.9377 -15.9375 -11.8782 -11.8766 -6.1721 -6.1626 -2.7501 -2.7293 -2.3229 -2.3208 -2.0561 -2.0546 -0.4522 -0.4285 0.1735 0.1840 4.5811 4.6575 5.4383 5.4477 5.5123 5.5155 8.5769 8.5941 k = 0.2502-0.3061 0.2375 ( 3673 PWs) bands (ev): -15.9359 -15.9357 -11.8749 -11.8733 -6.1646 -6.1553 -2.7690 -2.7486 -2.3374 -2.3351 -2.0753 -2.0727 -0.4637 -0.4425 0.1598 0.1698 4.5837 4.6544 5.4669 5.4745 5.5384 5.5419 8.6539 8.6687 k = 0.2578-0.3154 0.2447 ( 3673 PWs) bands (ev): -15.9341 -15.9340 -11.8717 -11.8701 -6.1568 -6.1477 -2.7862 -2.7663 -2.3521 -2.3496 -2.0947 -2.0912 -0.4755 -0.4565 0.1452 0.1545 4.5868 4.6519 5.4950 5.5007 5.5640 5.5678 8.7262 8.7390 k = 0.2653-0.3247 0.2519 ( 3669 PWs) bands (ev): -15.9324 -15.9323 -11.8686 -11.8671 -6.1485 -6.1397 -2.8015 -2.7822 -2.3670 -2.3644 -2.1145 -2.1101 -0.4874 -0.4705 0.1296 0.1381 4.5905 4.6500 5.5226 5.5264 5.5891 5.5931 8.7937 8.8048 k = 0.2729-0.3340 0.2590 ( 3663 PWs) bands (ev): -15.9308 -15.9306 -11.8656 -11.8641 -6.1398 -6.1313 -2.8150 -2.7962 -2.3821 -2.3793 -2.1344 -2.1292 -0.4994 -0.4846 0.1130 0.1206 4.5949 4.6490 5.5495 5.5516 5.6137 5.6179 8.8560 8.8656 k = 0.2805-0.3432 0.2662 ( 3660 PWs) bands (ev): -15.9292 -15.9291 -11.8627 -11.8613 -6.1308 -6.1226 -2.8266 -2.8083 -2.3974 -2.3945 -2.1546 -2.1487 -0.5115 -0.4987 0.0953 0.1020 4.5999 4.6487 5.5758 5.5763 5.6378 5.6422 8.9123 8.9205 k = 0.2881-0.3525 0.2734 ( 3665 PWs) bands (ev): -15.9276 -15.9275 -11.8600 -11.8586 -6.1214 -6.1136 -2.8361 -2.8185 -2.4128 -2.4098 -2.1750 -2.1684 -0.5237 -0.5127 0.0765 0.0823 4.6056 4.6492 5.6006 5.6015 5.6615 5.6660 8.9589 8.9649 k = 0.2957-0.3618 0.2806 ( 3675 PWs) bands (ev): -15.9262 -15.9261 -11.8574 -11.8561 -6.1115 -6.1042 -2.8437 -2.8268 -2.4284 -2.4252 -2.1955 -2.1884 -0.5359 -0.5266 0.0569 0.0618 4.6119 4.6507 5.6243 5.6265 5.6847 5.6893 8.9823 8.9847 k = 0.3032-0.3711 0.2878 ( 3673 PWs) bands (ev): -15.9248 -15.9246 -11.8550 -11.8538 -6.1013 -6.0944 -2.8492 -2.8330 -2.4440 -2.4406 -2.2163 -2.2087 -0.5482 -0.5404 0.0363 0.0404 4.6189 4.6530 5.6477 5.6510 5.7076 5.7121 8.9863 8.9877 k = 0.3108-0.3803 0.2950 ( 3667 PWs) bands (ev): -15.9234 -15.9233 -11.8528 -11.8517 -6.0907 -6.0842 -2.8528 -2.8372 -2.4597 -2.4561 -2.2371 -2.2292 -0.5604 -0.5542 0.0150 0.0183 4.6265 4.6563 5.6706 5.6747 5.7301 5.7345 8.9874 8.9885 k = 0.3184-0.3896 0.3022 ( 3667 PWs) bands (ev): -15.9221 -15.9220 -11.8509 -11.8497 -6.0797 -6.0737 -2.8543 -2.8395 -2.4753 -2.4716 -2.2581 -2.2500 -0.5727 -0.5678 -0.0069 -0.0043 4.6348 4.6605 5.6930 5.6979 5.7523 5.7566 8.9893 8.9904 k = 0.3260-0.3989 0.3094 ( 3668 PWs) bands (ev): -15.9209 -15.9208 -11.8491 -11.8481 -6.0684 -6.0628 -2.8540 -2.8398 -2.4908 -2.4871 -2.2793 -2.2709 -0.5849 -0.5813 -0.0293 -0.0273 4.6437 4.6656 5.7151 5.7204 5.7742 5.7782 8.9928 8.9939 k = 0.3336-0.4082 0.3166 ( 3668 PWs) bands (ev): -15.9198 -15.9197 -11.8476 -11.8466 -6.0566 -6.0516 -2.8517 -2.8383 -2.5062 -2.5024 -2.3005 -2.2921 -0.5972 -0.5947 -0.0519 -0.0505 4.6531 4.6716 5.7367 5.7422 5.7957 5.7995 8.9980 8.9991 k = 0.3411-0.4175 0.3238 ( 3674 PWs) bands (ev): -15.9187 -15.9186 -11.8463 -11.8454 -6.0445 -6.0400 -2.8477 -2.8350 -2.5214 -2.5175 -2.3217 -2.3134 -0.6095 -0.6081 -0.0745 -0.0736 4.6632 4.6785 5.7578 5.7635 5.8169 5.8204 9.0049 9.0059 k = 0.3487-0.4267 0.3310 ( 3668 PWs) bands (ev): -15.9177 -15.9176 -11.8453 -11.8445 -6.0321 -6.0280 -2.8420 -2.8301 -2.5362 -2.5323 -2.3430 -2.3348 -0.6218 -0.6213 -0.0970 -0.0964 4.6737 4.6862 5.7786 5.7841 5.8378 5.8410 9.0133 9.0143 k = 0.3563-0.4360 0.3382 ( 3669 PWs) bands (ev): -15.9167 -15.9167 -11.8446 -11.8438 -6.0193 -6.0157 -2.8348 -2.8237 -2.5506 -2.5467 -2.3644 -2.3564 -0.6344 -0.6342 -0.1190 -0.1187 4.6848 4.6948 5.7989 5.8042 5.8582 5.8611 9.0231 9.0241 k = 0.3639-0.4453 0.3454 ( 3679 PWs) bands (ev): -15.9158 -15.9158 -11.8441 -11.8435 -6.0061 -6.0030 -2.8264 -2.8161 -2.5643 -2.5605 -2.3857 -2.3782 -0.6474 -0.6466 -0.1404 -0.1403 4.6964 4.7041 5.8188 5.8237 5.8781 5.8808 9.0343 9.0352 k = 0.3715-0.4546 0.3526 ( 3682 PWs) bands (ev): -15.9150 -15.9150 -11.8439 -11.8434 -5.9926 -5.9900 -2.8170 -2.8076 -2.5772 -2.5736 -2.4070 -2.3999 -0.6603 -0.6590 -0.1610 -0.1609 4.7084 4.7142 5.8382 5.8427 5.8976 5.9001 9.0466 9.0475 k = 0.3791-0.4638 0.3598 ( 3678 PWs) bands (ev): -15.9143 -15.9143 -11.8440 -11.8436 -5.9788 -5.9767 -2.8069 -2.7985 -2.5889 -2.5857 -2.4283 -2.4218 -0.6730 -0.6714 -0.1804 -0.1803 4.7208 4.7250 5.8572 5.8612 5.9165 5.9189 9.0599 9.0608 k = 0.3866-0.4731 0.3670 ( 3682 PWs) bands (ev): -15.9136 -15.9136 -11.8444 -11.8441 -5.9646 -5.9630 -2.7966 -2.7895 -2.5990 -2.5963 -2.4494 -2.4437 -0.6854 -0.6838 -0.1985 -0.1984 4.7337 4.7366 5.8757 5.8790 5.9349 5.9372 9.0742 9.0750 k = 0.3942-0.4824 0.3742 ( 3678 PWs) bands (ev): -15.9130 -15.9130 -11.8451 -11.8448 -5.9501 -5.9489 -2.7869 -2.7813 -2.6069 -2.6049 -2.4703 -2.4655 -0.6976 -0.6960 -0.2151 -0.2150 4.7470 4.7488 5.8937 5.8963 5.9526 5.9550 9.0892 9.0900 k = 0.4018-0.4917 0.3814 ( 3680 PWs) bands (ev): -15.9125 -15.9125 -11.8461 -11.8459 -5.9353 -5.9346 -2.7786 -2.7747 -2.6120 -2.6110 -2.4909 -2.4873 -0.7093 -0.7081 -0.2302 -0.2300 4.7606 4.7616 5.9111 5.9129 5.9698 5.9721 9.1046 9.1053 k = 0.4094-0.5009 0.3886 ( 3680 PWs) bands (ev): -15.9120 -15.9120 -11.8475 -11.8474 -5.9203 -5.9199 -2.7726 -2.7706 -2.6137 -2.6137 -2.5110 -2.5089 -0.7205 -0.7198 -0.2435 -0.2433 4.7746 4.7750 5.9279 5.9289 5.9863 5.9887 9.1193 9.1198 k = 0.4170-0.5102 0.3958 ( 3686 PWs) bands (ev): -15.9116 -15.9116 -11.8491 -11.8491 -5.9049 -5.9049 -2.7696 -2.7696 -2.6125 -2.6121 -2.5301 -2.5301 -0.7310 -0.7310 -0.2550 -0.2549 4.7890 4.7890 5.9439 5.9439 6.0023 6.0047 9.1251 9.1251 k = 0.4170-0.5102 0.3958 ( 3686 PWs) bands (ev): -15.9116 -15.9116 -11.8491 -11.8491 -5.9049 -5.9049 -2.7696 -2.7696 -2.6125 -2.6121 -2.5301 -2.5301 -0.7310 -0.7310 -0.2550 -0.2549 4.7890 4.7890 5.9439 5.9439 6.0023 6.0047 9.1251 9.1251 k = 0.4229-0.5030 0.4051 ( 3686 PWs) bands (ev): -15.9101 -15.9101 -11.8562 -11.8562 -5.8438 -5.8438 -2.7756 -2.7756 -2.6004 -2.6000 -2.6000 -2.6000 -0.7716 -0.7716 -0.2959 -0.2957 4.8454 4.8454 6.0030 6.0030 6.0637 6.0661 9.0902 9.0902 k = 0.4288-0.4957 0.4145 ( 3692 PWs) bands (ev): -15.9086 -15.9086 -11.8634 -11.8634 -5.7806 -5.7806 -2.8073 -2.8073 -2.6450 -2.6450 -2.5882 -2.5878 -0.8112 -0.8112 -0.3354 -0.3352 4.9011 4.9011 6.0618 6.0618 6.1247 6.1270 9.0548 9.0548 k = 0.4348-0.4884 0.4238 ( 3698 PWs) bands (ev): -15.9072 -15.9072 -11.8705 -11.8705 -5.7157 -5.7157 -2.8702 -2.8702 -2.6592 -2.6592 -2.5760 -2.5757 -0.8494 -0.8494 -0.3732 -0.3730 4.9556 4.9556 6.1195 6.1195 6.1847 6.1869 9.0191 9.0191 k = 0.4407-0.4812 0.4332 ( 3704 PWs) bands (ev): -15.9058 -15.9058 -11.8774 -11.8774 -5.6498 -5.6498 -2.9488 -2.9488 -2.6571 -2.6571 -2.5640 -2.5637 -0.8858 -0.8858 -0.4090 -0.4088 5.0080 5.0080 6.1757 6.1757 6.2432 6.2452 8.9835 8.9835 k = 0.4466-0.4739 0.4426 ( 3698 PWs) bands (ev): -15.9045 -15.9045 -11.8840 -11.8840 -5.5837 -5.5837 -3.0322 -3.0322 -2.6491 -2.6491 -2.5524 -2.5521 -0.9202 -0.9202 -0.4425 -0.4424 5.0577 5.0577 6.2297 6.2297 6.2993 6.3013 8.9486 8.9486 k = 0.4525-0.4667 0.4519 ( 3698 PWs) bands (ev): -15.9033 -15.9033 -11.8901 -11.8901 -5.5182 -5.5182 -3.1156 -3.1156 -2.6390 -2.6390 -2.5414 -2.5411 -0.9522 -0.9522 -0.4735 -0.4733 5.1041 5.1041 6.2808 6.2808 6.3525 6.3544 8.9148 8.9148 k = 0.4585-0.4594 0.4613 ( 3698 PWs) bands (ev): -15.9022 -15.9022 -11.8957 -11.8957 -5.4545 -5.4545 -3.1965 -3.1965 -2.6284 -2.6284 -2.5310 -2.5308 -0.9814 -0.9814 -0.5015 -0.5014 5.1466 5.1466 6.3283 6.3283 6.4021 6.4037 8.8828 8.8828 k = 0.4644-0.4522 0.4706 ( 3680 PWs) bands (ev): -15.9012 -15.9012 -11.9008 -11.9008 -5.3938 -5.3938 -3.2728 -3.2728 -2.6181 -2.6181 -2.5216 -2.5214 -1.0076 -1.0076 -0.5265 -0.5264 5.1846 5.1846 6.3715 6.3715 6.4472 6.4487 8.8532 8.8532 k = 0.4703-0.4449 0.4800 ( 3680 PWs) bands (ev): -15.9003 -15.9003 -11.9052 -11.9052 -5.3375 -5.3375 -3.3427 -3.3427 -2.6087 -2.6087 -2.5133 -2.5131 -1.0303 -1.0303 -0.5481 -0.5480 5.2176 5.2176 6.4096 6.4096 6.4871 6.4884 8.8266 8.8266 k = 0.4763-0.4376 0.4893 ( 3668 PWs) bands (ev): -15.8996 -15.8996 -11.9089 -11.9089 -5.2876 -5.2876 -3.4040 -3.4040 -2.6005 -2.6005 -2.5063 -2.5061 -1.0494 -1.0494 -0.5661 -0.5660 5.2453 5.2453 6.4420 6.4420 6.5211 6.5222 8.8038 8.8038 k = 0.4822-0.4304 0.4987 ( 3668 PWs) bands (ev): -15.8991 -15.8991 -11.9118 -11.9118 -5.2458 -5.2458 -3.4548 -3.4548 -2.5937 -2.5937 -2.5006 -2.5005 -1.0646 -1.0646 -0.5803 -0.5802 5.2672 5.2672 6.4680 6.4680 6.5484 6.5492 8.7853 8.7853 k = 0.4881-0.4231 0.5081 ( 3674 PWs) bands (ev): -15.8986 -15.8986 -11.9139 -11.9139 -5.2141 -5.2141 -3.4930 -3.4930 -2.5888 -2.5888 -2.4965 -2.4964 -1.0755 -1.0755 -0.5905 -0.5905 5.2830 5.2830 6.4869 6.4869 6.5685 6.5690 8.7716 8.7716 k = 0.4941-0.4159 0.5174 ( 3674 PWs) bands (ev): -15.8984 -15.8984 -11.9152 -11.9152 -5.1943 -5.1943 -3.5168 -3.5168 -2.5858 -2.5858 -2.4940 -2.4939 -1.0822 -1.0822 -0.5967 -0.5967 5.2926 5.2926 6.4985 6.4985 6.5808 6.5810 8.7633 8.7633 k = 0.5000-0.4086 0.5268 ( 3674 PWs) bands (ev): -15.8983 -15.8983 -11.9156 -11.9156 -5.1875 -5.1875 -3.5249 -3.5249 -2.5847 -2.5847 -2.4931 -2.4931 -1.0844 -1.0844 -0.5988 -0.5988 5.2958 5.2958 6.5024 6.5024 6.5850 6.5850 8.7604 8.7604 k = 0.5000-0.4086 0.5268 ( 3674 PWs) bands (ev): -15.8983 -15.8983 -11.9156 -11.9156 -5.1875 -5.1875 -3.5249 -3.5249 -2.5847 -2.5847 -2.4931 -2.4931 -1.0844 -1.0844 -0.5988 -0.5988 5.2958 5.2958 6.5024 6.5024 6.5850 6.5850 8.7604 8.7604 k = 0.4972-0.3950 0.5268 ( 3678 PWs) bands (ev): -15.8984 -15.8984 -11.9157 -11.9156 -5.1891 -5.1888 -3.5232 -3.5228 -2.5853 -2.5845 -2.4932 -2.4932 -1.0839 -1.0824 -0.5975 -0.5975 5.2954 5.2955 6.5010 6.5012 6.5835 6.5837 8.7589 8.7598 k = 0.4945-0.3814 0.5268 ( 3677 PWs) bands (ev): -15.8985 -15.8985 -11.9159 -11.9157 -5.1936 -5.1930 -3.5179 -3.5172 -2.5864 -2.5848 -2.4936 -2.4935 -1.0808 -1.0778 -0.5937 -0.5937 5.2944 5.2945 6.4969 6.4973 6.5793 6.5796 8.7539 8.7555 k = 0.4917-0.3677 0.5268 ( 3675 PWs) bands (ev): -15.8987 -15.8987 -11.9162 -11.9160 -5.2009 -5.2001 -3.5090 -3.5080 -2.5882 -2.5860 -2.4938 -2.4935 -1.0753 -1.0708 -0.5873 -0.5873 5.2926 5.2928 6.4900 6.4907 6.5725 6.5729 8.7458 8.7481 k = 0.4889-0.3541 0.5268 ( 3673 PWs) bands (ev): -15.8990 -15.8990 -11.9166 -11.9163 -5.2109 -5.2098 -3.4967 -3.4953 -2.5910 -2.5883 -2.4936 -2.4929 -1.0672 -1.0613 -0.5784 -0.5784 5.2901 5.2905 6.4804 6.4815 6.5632 6.5637 8.7346 8.7376 k = 0.4862-0.3405 0.5268 ( 3680 PWs) bands (ev): -15.8994 -15.8993 -11.9171 -11.9167 -5.2236 -5.2222 -3.4811 -3.4793 -2.5954 -2.5924 -2.4923 -2.4911 -1.0569 -1.0495 -0.5671 -0.5670 5.2869 5.2874 6.4680 6.4695 6.5516 6.5521 8.7202 8.7240 k = 0.4834-0.3269 0.5268 ( 3688 PWs) bands (ev): -15.8998 -15.8998 -11.9177 -11.9172 -5.2386 -5.2369 -3.4624 -3.4602 -2.6016 -2.5985 -2.4896 -2.4876 -1.0442 -1.0354 -0.5534 -0.5534 5.2829 5.2836 6.4527 6.4548 6.5379 6.5385 8.7026 8.7072 k = 0.4806-0.3133 0.5268 ( 3696 PWs) bands (ev): -15.9004 -15.9003 -11.9184 -11.9177 -5.2558 -5.2540 -3.4407 -3.4382 -2.6097 -2.6068 -2.4851 -2.4823 -1.0295 -1.0193 -0.5375 -0.5375 5.2780 5.2791 6.4344 6.4373 6.5225 6.5231 8.6819 8.6872 k = 0.4779-0.2996 0.5268 ( 3696 PWs) bands (ev): -15.9010 -15.9009 -11.9191 -11.9184 -5.2751 -5.2730 -3.4164 -3.4135 -2.6199 -2.6171 -2.4788 -2.4751 -1.0127 -1.0011 -0.5194 -0.5194 5.2723 5.2738 6.4132 6.4171 6.5056 6.5061 8.6580 8.6640 k = 0.4751-0.2860 0.5268 ( 3701 PWs) bands (ev): -15.9016 -15.9016 -11.9198 -11.9191 -5.2961 -5.2939 -3.3896 -3.3864 -2.6318 -2.6293 -2.4708 -2.4661 -0.9940 -0.9812 -0.4993 -0.4992 5.2656 5.2676 6.3890 6.3940 6.4873 6.4877 8.6310 8.6375 k = 0.4723-0.2724 0.5268 ( 3695 PWs) bands (ev): -15.9024 -15.9023 -11.9206 -11.9198 -5.3188 -5.3164 -3.3605 -3.3570 -2.6452 -2.6430 -2.4612 -2.4555 -0.9736 -0.9595 -0.4772 -0.4772 5.2580 5.2607 6.3620 6.3684 6.4679 6.4682 8.6008 8.6080 k = 0.4696-0.2588 0.5268 ( 3693 PWs) bands (ev): -15.9031 -15.9031 -11.9215 -11.9206 -5.3429 -5.3404 -3.3295 -3.3257 -2.6599 -2.6579 -2.4503 -2.4436 -0.9516 -0.9363 -0.4535 -0.4534 5.2494 5.2528 6.3323 6.3402 6.4475 6.4476 8.5675 8.5752 k = 0.4668-0.2452 0.5268 ( 3691 PWs) bands (ev): -15.9040 -15.9039 -11.9223 -11.9214 -5.3682 -5.3656 -3.2966 -3.2926 -2.6756 -2.6738 -2.4381 -2.4305 -0.9281 -0.9116 -0.4280 -0.4280 5.2397 5.2440 6.3002 6.3096 6.4261 6.4262 8.5313 8.5394 k = 0.4640-0.2315 0.5268 ( 3691 PWs) bands (ev): -15.9049 -15.9048 -11.9231 -11.9221 -5.3946 -5.3919 -3.2623 -3.2579 -2.6919 -2.6904 -2.4249 -2.4165 -0.9033 -0.8857 -0.4011 -0.4011 5.2289 5.2343 6.2657 6.2770 6.4039 6.4040 8.4922 8.5007 k = 0.4612-0.2179 0.5268 ( 3691 PWs) bands (ev): -15.9058 -15.9058 -11.9239 -11.9229 -5.4218 -5.4191 -3.2266 -3.2220 -2.7088 -2.7074 -2.4108 -2.4016 -0.8773 -0.8587 -0.3729 -0.3728 5.2170 5.2235 6.2292 6.2423 6.3808 6.3810 8.4505 8.4592 k = 0.4585-0.2043 0.5268 ( 3688 PWs) bands (ev): -15.9068 -15.9067 -11.9247 -11.9236 -5.4498 -5.4470 -3.1899 -3.1851 -2.7258 -2.7247 -2.3961 -2.3861 -0.8502 -0.8306 -0.3434 -0.3434 5.2039 5.2117 6.1908 6.2059 6.3570 6.3573 8.4064 8.4153 k = 0.4557-0.1907 0.5268 ( 3686 PWs) bands (ev): -15.9078 -15.9078 -11.9254 -11.9243 -5.4783 -5.4755 -3.1523 -3.1473 -2.7428 -2.7419 -2.3809 -2.3701 -0.8222 -0.8017 -0.3130 -0.3130 5.1895 5.1988 6.1509 6.1680 6.3325 6.3328 8.3603 8.3692 k = 0.4529-0.1771 0.5268 ( 3680 PWs) bands (ev): -15.9088 -15.9088 -11.9261 -11.9249 -5.5073 -5.5045 -3.1142 -3.1090 -2.7595 -2.7587 -2.3654 -2.3538 -0.7934 -0.7721 -0.2816 -0.2816 5.1740 5.1849 6.1096 6.1288 6.3073 6.3077 8.3127 8.3214 k = 0.4502-0.1634 0.5268 ( 3676 PWs) bands (ev): -15.9099 -15.9099 -11.9266 -11.9255 -5.5366 -5.5339 -3.0759 -3.0706 -2.7755 -2.7750 -2.3497 -2.3374 -0.7639 -0.7418 -0.2496 -0.2495 5.1572 5.1699 6.0671 6.0883 6.2816 6.2820 8.2639 8.2724 k = 0.4474-0.1498 0.5268 ( 3676 PWs) bands (ev): -15.9110 -15.9109 -11.9271 -11.9259 -5.5661 -5.5634 -3.0380 -3.0325 -2.7903 -2.7900 -2.3341 -2.3210 -0.7340 -0.7111 -0.2170 -0.2168 5.1393 5.1537 6.0237 6.0468 6.2553 6.2557 8.2146 8.2227 k = 0.4446-0.1362 0.5268 ( 3688 PWs) bands (ev): -15.9121 -15.9120 -11.9274 -11.9262 -5.5958 -5.5932 -3.0014 -2.9958 -2.8030 -2.8030 -2.3187 -2.3049 -0.7036 -0.6801 -0.1839 -0.1836 5.1202 5.1365 5.9794 6.0043 6.2284 6.2289 8.1654 8.1730 k = 0.4419-0.1226 0.5268 ( 3673 PWs) bands (ev): -15.9132 -15.9131 -11.9276 -11.9264 -5.6255 -5.6229 -2.9679 -2.9623 -2.8120 -2.8118 -2.3037 -2.2891 -0.6729 -0.6488 -0.1505 -0.1502 5.0999 5.1182 5.9347 5.9612 6.2011 6.2015 8.1170 8.1239 k = 0.4391-0.1090 0.5268 ( 3672 PWs) bands (ev): -15.9143 -15.9142 -11.9276 -11.9265 -5.6551 -5.6527 -2.9411 -2.9357 -2.8133 -2.8130 -2.2892 -2.2739 -0.6421 -0.6175 -0.1171 -0.1166 5.0787 5.0989 5.8895 5.9174 6.1733 6.1737 8.0700 8.0761 k = 0.4363-0.0953 0.5268 ( 3671 PWs) bands (ev): -15.9154 -15.9153 -11.9275 -11.9264 -5.6846 -5.6823 -2.9259 -2.9213 -2.8019 -2.8017 -2.2755 -2.2594 -0.6114 -0.5862 -0.0836 -0.0830 5.0565 5.0786 5.8442 5.8731 6.1452 6.1455 8.0252 8.0303 k = 0.4336-0.0817 0.5268 ( 3673 PWs) bands (ev): -15.9164 -15.9164 -11.9272 -11.9261 -5.7139 -5.7118 -2.9230 -2.9195 -2.7778 -2.7770 -2.2627 -2.2459 -0.5808 -0.5551 -0.0502 -0.0495 5.0335 5.0574 5.7989 5.8285 6.1166 6.1169 7.9831 7.9871 k = 0.4308-0.0681 0.5268 ( 3673 PWs) bands (ev): -15.9175 -15.9175 -11.9267 -11.9256 -5.7430 -5.7410 -2.9278 -2.9251 -2.7452 -2.7442 -2.2510 -2.2333 -0.5504 -0.5244 -0.0172 -0.0163 5.0097 5.0354 5.7538 5.7837 6.0878 6.0879 7.9444 7.9472 k = 0.4280-0.0545 0.5268 ( 3665 PWs) bands (ev): -15.9185 -15.9185 -11.9260 -11.9249 -5.7718 -5.7699 -2.9361 -2.9338 -2.7085 -2.7076 -2.2405 -2.2220 -0.5204 -0.4940 0.0154 0.0164 4.9854 5.0127 5.7091 5.7390 6.0586 6.0587 7.9097 7.9111 k = 0.4253-0.0409 0.5268 ( 3670 PWs) bands (ev): -15.9195 -15.9195 -11.9251 -11.9241 -5.8002 -5.7985 -2.9456 -2.9437 -2.6699 -2.6694 -2.2314 -2.2119 -0.4910 -0.4643 0.0474 0.0486 4.9607 4.9894 5.6651 5.6943 6.0293 6.0293 7.8794 7.8794 k = 0.4225-0.0272 0.5268 ( 3670 PWs) bands (ev): -15.9205 -15.9205 -11.9239 -11.9230 -5.8282 -5.8267 -2.9555 -2.9538 -2.6306 -2.6304 -2.2239 -2.2033 -0.4622 -0.4352 0.0787 0.0801 4.9357 4.9656 5.6218 5.6501 5.9997 5.9997 7.8525 7.8540 k = 0.4197-0.0136 0.5268 ( 3668 PWs) bands (ev): -15.9214 -15.9214 -11.9226 -11.9216 -5.8558 -5.8545 -2.9650 -2.9635 -2.5917 -2.5906 -2.2179 -2.1961 -0.4342 -0.4070 0.1091 0.1106 4.9107 4.9415 5.5796 5.6064 5.9699 5.9700 7.8308 7.8338 k = 0.4170-0.0000 0.5268 ( 3666 PWs) bands (ev): -15.9223 -15.9223 -11.9210 -11.9201 -5.8829 -5.8818 -2.9740 -2.9727 -2.5532 -2.5508 -2.2136 -2.1905 -0.4071 -0.3797 0.1385 0.1402 4.8857 4.9171 5.5386 5.5635 5.9401 5.9403 7.8146 7.8192 k = 0.4142 0.0136 0.5268 ( 3666 PWs) bands (ev): -15.9232 -15.9232 -11.9191 -11.9183 -5.9094 -5.9086 -2.9823 -2.9811 -2.5153 -2.5113 -2.2111 -2.1863 -0.3810 -0.3534 0.1667 0.1685 4.8609 4.8928 5.4989 5.5216 5.9102 5.9104 7.8041 7.8103 k = 0.4114 0.0272 0.5268 ( 3672 PWs) bands (ev): -15.9240 -15.9240 -11.9170 -11.9163 -5.9355 -5.9348 -2.9898 -2.9887 -2.4784 -2.4723 -2.2104 -2.1835 -0.3560 -0.3283 0.1937 0.1956 4.8365 4.8686 5.4608 5.4809 5.8804 5.8806 7.7997 7.8073 k = 0.4087 0.0409 0.5268 ( 3674 PWs) bands (ev): -15.9247 -15.9247 -11.9147 -11.9140 -5.9609 -5.9605 -2.9963 -2.9953 -2.4429 -2.4341 -2.2113 -2.1818 -0.3322 -0.3044 0.2192 0.2213 4.8126 4.8446 5.4244 5.4417 5.8506 5.8509 7.8015 7.8104 k = 0.4059 0.0545 0.5268 ( 3668 PWs) bands (ev): -15.9254 -15.9254 -11.9122 -11.9115 -5.9858 -5.9855 -3.0019 -3.0010 -2.4093 -2.3970 -2.2137 -2.1809 -0.3097 -0.2818 0.2432 0.2454 4.7894 4.8211 5.3899 5.4042 5.8210 5.8213 7.8096 7.8196 k = 0.4031 0.0681 0.5268 ( 3662 PWs) bands (ev): -15.9261 -15.9261 -11.9094 -11.9087 -6.0100 -6.0100 -3.0065 -3.0056 -2.3786 -2.3616 -2.2171 -2.1799 -0.2885 -0.2606 0.2656 0.2678 4.7668 4.7980 5.3574 5.3686 5.7916 5.7920 7.8240 7.8349 k = 0.4004 0.0817 0.5268 ( 3656 PWs) bands (ev): -15.9267 -15.9267 -11.9063 -11.9058 -6.0338 -6.0336 -3.0100 -3.0092 -2.3519 -2.3293 -2.2202 -2.1777 -0.2687 -0.2409 0.2863 0.2885 4.7450 4.7755 5.3270 5.3352 5.7625 5.7629 7.8449 7.8564 k = 0.3976 0.0953 0.5268 ( 3654 PWs) bands (ev): -15.9272 -15.9272 -11.9031 -11.9026 -6.0569 -6.0565 -3.0125 -3.0117 -2.3313 -2.3034 -2.2198 -2.1723 -0.2505 -0.2228 0.3052 0.3074 4.7240 4.7536 5.2990 5.3041 5.7338 5.7341 7.8722 7.8839 k = 0.3948 0.1090 0.5268 ( 3660 PWs) bands (ev): -15.9277 -15.9277 -11.8996 -11.8992 -6.0793 -6.0788 -3.0139 -3.0132 -2.3186 -2.2902 -2.2094 -2.1619 -0.2337 -0.2062 0.3222 0.3244 4.7037 4.7323 5.2734 5.2756 5.7055 5.7057 7.9058 7.9176 k = 0.3920 0.1226 0.5268 ( 3661 PWs) bands (ev): -15.9281 -15.9281 -11.8960 -11.8956 -6.1010 -6.1003 -3.0143 -3.0135 -2.3144 -2.2914 -2.1875 -2.1458 -0.2186 -0.1913 0.3373 0.3395 4.6840 4.7115 5.2499 5.2504 5.6777 5.6779 7.9457 7.9571 k = 0.3893 0.1362 0.5268 ( 3665 PWs) bands (ev): -15.9285 -15.9284 -11.8921 -11.8918 -6.1219 -6.1210 -3.0136 -3.0128 -2.3179 -2.3012 -2.1597 -2.1251 -0.2050 -0.1781 0.3506 0.3526 4.6648 4.6912 5.2272 5.2302 5.6504 5.6506 7.9918 8.0025 k = 0.3865 0.1498 0.5268 ( 3663 PWs) bands (ev): -15.9288 -15.9288 -11.8881 -11.8879 -6.1420 -6.1410 -3.0118 -3.0110 -2.3272 -2.3157 -2.1302 -2.1013 -0.1930 -0.1665 0.3619 0.3638 4.6461 4.6713 5.2077 5.2129 5.6238 5.6239 8.0439 8.0536 k = 0.3837 0.1634 0.5268 ( 3664 PWs) bands (ev): -15.9290 -15.9290 -11.8840 -11.8838 -6.1614 -6.1602 -3.0089 -3.0082 -2.3407 -2.3330 -2.1005 -2.0762 -0.1826 -0.1567 0.3713 0.3731 4.6276 4.6516 5.1915 5.1985 5.5980 5.5980 8.1019 8.1102 k = 0.3810 0.1771 0.5268 ( 3662 PWs) bands (ev): -15.9292 -15.9292 -11.8797 -11.8795 -6.1800 -6.1787 -3.0050 -3.0043 -2.3573 -2.3523 -2.0714 -2.0506 -0.1738 -0.1486 0.3789 0.3805 4.6092 4.6321 5.1788 5.1872 5.5729 5.5729 8.1655 8.1720 k = 0.3782 0.1907 0.5268 ( 3657 PWs) bands (ev): -15.9294 -15.9293 -11.8753 -11.8752 -6.1977 -6.1963 -3.0001 -2.9994 -2.3763 -2.3734 -2.0432 -2.0252 -0.1666 -0.1421 0.3846 0.3860 4.5909 4.6127 5.1695 5.1790 5.5487 5.5488 8.2344 8.2388 k = 0.3754 0.2043 0.5268 ( 3663 PWs) bands (ev): -15.9295 -15.9294 -11.8708 -11.8708 -6.2146 -6.2130 -2.9941 -2.9935 -2.3973 -2.3958 -2.0161 -2.0004 -0.1609 -0.1373 0.3886 0.3898 4.5726 4.5933 5.1636 5.1739 5.5255 5.5256 8.3083 8.3104 k = 0.3727 0.2179 0.5268 ( 3666 PWs) bands (ev): -15.9295 -15.9295 -11.8663 -11.8662 -6.2305 -6.2290 -2.9872 -2.9865 -2.4197 -2.4192 -1.9903 -1.9766 -0.1567 -0.1341 0.3909 0.3918 4.5542 4.5739 5.1611 5.1718 5.5033 5.5036 8.3863 8.3869 k = 0.3699 0.2315 0.5268 ( 3668 PWs) bands (ev): -15.9295 -15.9295 -11.8617 -11.8616 -6.2456 -6.2440 -2.9794 -2.9787 -2.4435 -2.4433 -1.9659 -1.9539 -0.1539 -0.1324 0.3915 0.3922 4.5359 4.5545 5.1617 5.1726 5.4823 5.4826 8.4663 8.4696 k = 0.3671 0.2452 0.5268 ( 3668 PWs) bands (ev): -15.9295 -15.9294 -11.8571 -11.8571 -6.2598 -6.2581 -2.9706 -2.9700 -2.4685 -2.4677 -1.9430 -1.9324 -0.1526 -0.1323 0.3905 0.3911 4.5176 4.5352 5.1653 5.1760 5.4625 5.4629 8.5498 8.5560 k = 0.3644 0.2588 0.5268 ( 3668 PWs) bands (ev): -15.9294 -15.9294 -11.8526 -11.8525 -6.2730 -6.2714 -2.9611 -2.9604 -2.4938 -2.4927 -1.9216 -1.9124 -0.1525 -0.1336 0.3881 0.3885 4.4994 4.5160 5.1717 5.1820 5.4440 5.4445 8.6363 8.6455 k = 0.3616 0.2724 0.5268 ( 3668 PWs) bands (ev): -15.9293 -15.9293 -11.8481 -11.8479 -6.2853 -6.2836 -2.9508 -2.9501 -2.5193 -2.5180 -1.9018 -1.8939 -0.1537 -0.1363 0.3843 0.3846 4.4816 4.4971 5.1804 5.1901 5.4269 5.4274 8.7253 8.7373 k = 0.3588 0.2860 0.5268 ( 3664 PWs) bands (ev): -15.9291 -15.9291 -11.8437 -11.8435 -6.2966 -6.2950 -2.9398 -2.9391 -2.5447 -2.5434 -1.8837 -1.8769 -0.1561 -0.1402 0.3792 0.3793 4.4642 4.4785 5.1913 5.2003 5.4112 5.4118 8.8160 8.8307 k = 0.3561 0.2996 0.5268 ( 3672 PWs) bands (ev): -15.9290 -15.9290 -11.8393 -11.8392 -6.3068 -6.3053 -2.9282 -2.9275 -2.5698 -2.5685 -1.8673 -1.8616 -0.1596 -0.1453 0.3728 0.3729 4.4474 4.4606 5.2040 5.2121 5.3970 5.3977 8.9077 8.9247 k = 0.3533 0.3133 0.5268 ( 3674 PWs) bands (ev): -15.9288 -15.9288 -11.8352 -11.8350 -6.3161 -6.3146 -2.9162 -2.9155 -2.5942 -2.5931 -1.8527 -1.8480 -0.1641 -0.1515 0.3653 0.3653 4.4315 4.4433 5.2181 5.2254 5.3845 5.3852 8.9993 9.0182 k = 0.3505 0.3269 0.5268 ( 3665 PWs) bands (ev): -15.9286 -15.9286 -11.8312 -11.8310 -6.3243 -6.3229 -2.9040 -2.9033 -2.6177 -2.6168 -1.8399 -1.8361 -0.1696 -0.1588 0.3568 0.3568 4.4164 4.4269 5.2335 5.2398 5.3735 5.3743 9.0896 9.1096 k = 0.3478 0.3405 0.5268 ( 3659 PWs) bands (ev): -15.9284 -15.9284 -11.8273 -11.8272 -6.3314 -6.3302 -2.8919 -2.8911 -2.6398 -2.6391 -1.8290 -1.8260 -0.1760 -0.1669 0.3474 0.3474 4.4025 4.4115 5.2497 5.2550 5.3643 5.3652 9.1773 9.1974 k = 0.3450 0.3541 0.5268 ( 3665 PWs) bands (ev): -15.9282 -15.9282 -11.8238 -11.8236 -6.3374 -6.3364 -2.8803 -2.8795 -2.6599 -2.6595 -1.8200 -1.8178 -0.1831 -0.1759 0.3371 0.3372 4.3899 4.3972 5.2665 5.2708 5.3569 5.3579 9.2606 9.2796 k = 0.3422 0.3677 0.5268 ( 3671 PWs) bands (ev): -15.9280 -15.9279 -11.8205 -11.8203 -6.3422 -6.3415 -2.8697 -2.8690 -2.6774 -2.6774 -1.8130 -1.8114 -0.1911 -0.1857 0.3261 0.3262 4.3786 4.3843 5.2835 5.2868 5.3515 5.3526 9.3373 9.3537 k = 0.3395 0.3814 0.5268 ( 3691 PWs) bands (ev): -15.9277 -15.9277 -11.8174 -11.8174 -6.3460 -6.3454 -2.8612 -2.8605 -2.6916 -2.6913 -1.8079 -1.8069 -0.1998 -0.1962 0.3145 0.3146 4.3688 4.3727 5.3002 5.3023 5.3484 5.3499 9.4045 9.4169 k = 0.3367 0.3950 0.5268 ( 3694 PWs) bands (ev): -15.9275 -15.9275 -11.8148 -11.8147 -6.3486 -6.3483 -2.8556 -2.8551 -2.7009 -2.7005 -1.8047 -1.8043 -0.2091 -0.2074 0.3024 0.3025 4.3607 4.3627 5.3153 5.3163 5.3487 5.3506 9.4572 9.4637 k = 0.3339 0.4086 0.5268 ( 3687 PWs) bands (ev): -15.9273 -15.9273 -11.8124 -11.8124 -6.3500 -6.3500 -2.8538 -2.8538 -2.7045 -2.7040 -1.8036 -1.8036 -0.2191 -0.2191 0.2899 0.2900 4.3544 4.3544 5.3267 5.3267 5.3544 5.3567 9.4785 9.4785 k = 0.3339 0.4086 0.5268 ( 3687 PWs) bands (ev): -15.9273 -15.9273 -11.8124 -11.8124 -6.3500 -6.3500 -2.8538 -2.8538 -2.7045 -2.7040 -1.8036 -1.8036 -0.2191 -0.2191 0.2899 0.2900 4.3544 4.3544 5.3267 5.3267 5.3544 5.3567 9.4785 9.4785 k = 0.3276 0.4009 0.5168 ( 3681 PWs) bands (ev): -15.9277 -15.9277 -11.8179 -11.8179 -6.3449 -6.3449 -2.8518 -2.8518 -2.7026 -2.7021 -1.8086 -1.8086 -0.1955 -0.1955 0.3169 0.3169 4.3735 4.3735 5.3105 5.3105 5.3366 5.3387 9.4948 9.4948 k = 0.3213 0.3932 0.5069 ( 3687 PWs) bands (ev): -15.9279 -15.9279 -11.8247 -11.8247 -6.3340 -6.3340 -2.8483 -2.8483 -2.6992 -2.6987 -1.8235 -1.8235 -0.1753 -0.1753 0.3405 0.3405 4.4013 4.4013 5.2999 5.2999 5.3246 5.3267 9.5094 9.5094 k = 0.3150 0.3855 0.4970 ( 3687 PWs) bands (ev): -15.9280 -15.9280 -11.8327 -11.8327 -6.3173 -6.3173 -2.8431 -2.8431 -2.6943 -2.6938 -1.8483 -1.8483 -0.1584 -0.1584 0.3605 0.3605 4.4376 4.4376 5.2950 5.2950 5.3185 5.3205 9.5214 9.5214 k = 0.3087 0.3778 0.4870 ( 3669 PWs) bands (ev): -15.9280 -15.9280 -11.8420 -11.8420 -6.2949 -6.2949 -2.8364 -2.8364 -2.6880 -2.6874 -1.8824 -1.8824 -0.1451 -0.1451 0.3769 0.3769 4.4819 4.4819 5.2958 5.2958 5.3185 5.3204 9.5285 9.5285 k = 0.3024 0.3701 0.4771 ( 3675 PWs) bands (ev): -15.9278 -15.9278 -11.8523 -11.8523 -6.2671 -6.2671 -2.8282 -2.8282 -2.6802 -2.6796 -1.9254 -1.9254 -0.1352 -0.1352 0.3896 0.3896 4.5336 4.5336 5.3022 5.3022 5.3243 5.3261 9.5204 9.5204 k = 0.2961 0.3623 0.4671 ( 3657 PWs) bands (ev): -15.9276 -15.9276 -11.8637 -11.8637 -6.2338 -6.2338 -2.8185 -2.8185 -2.6709 -2.6704 -1.9766 -1.9766 -0.1287 -0.1287 0.3986 0.3987 4.5920 4.5920 5.3142 5.3142 5.3359 5.3375 9.4614 9.4614 k = 0.2898 0.3546 0.4572 ( 3657 PWs) bands (ev): -15.9272 -15.9272 -11.8759 -11.8759 -6.1955 -6.1955 -2.8073 -2.8073 -2.6602 -2.6597 -2.0353 -2.0353 -0.1257 -0.1257 0.4041 0.4041 4.6563 4.6563 5.3316 5.3316 5.3530 5.3545 9.3474 9.3474 k = 0.2835 0.3469 0.4473 ( 3654 PWs) bands (ev): -15.9268 -15.9268 -11.8888 -11.8888 -6.1522 -6.1522 -2.7947 -2.7947 -2.6482 -2.6476 -2.1008 -2.1008 -0.1261 -0.1261 0.4061 0.4061 4.7257 4.7257 5.3540 5.3540 5.3754 5.3768 9.2185 9.2185 k = 0.2772 0.3392 0.4373 ( 3654 PWs) bands (ev): -15.9263 -15.9263 -11.9024 -11.9024 -6.1042 -6.1042 -2.7810 -2.7810 -2.6348 -2.6343 -2.1721 -2.1721 -0.1295 -0.1295 0.4048 0.4048 4.7992 4.7992 5.3813 5.3813 5.4027 5.4040 9.0873 9.0873 k = 0.2709 0.3315 0.4274 ( 3663 PWs) bands (ev): -15.9258 -15.9258 -11.9164 -11.9164 -6.0518 -6.0518 -2.7662 -2.7662 -2.6201 -2.6196 -2.2484 -2.2484 -0.1360 -0.1360 0.4004 0.4005 4.8759 4.8759 5.4130 5.4130 5.4345 5.4356 8.9569 8.9569 k = 0.2646 0.3238 0.4174 ( 3657 PWs) bands (ev): -15.9252 -15.9252 -11.9306 -11.9306 -5.9954 -5.9954 -2.7510 -2.7510 -2.6041 -2.6036 -2.3283 -2.3283 -0.1453 -0.1453 0.3932 0.3933 4.9549 4.9549 5.4487 5.4487 5.4703 5.4712 8.8282 8.8282 k = 0.2583 0.3161 0.4075 ( 3654 PWs) bands (ev): -15.9247 -15.9247 -11.9451 -11.9451 -5.9354 -5.9354 -2.7360 -2.7360 -2.5870 -2.5865 -2.4102 -2.4102 -0.1570 -0.1570 0.3835 0.3835 5.0350 5.0350 5.4879 5.4879 5.5095 5.5102 8.7015 8.7015 k = 0.2520 0.3084 0.3976 ( 3654 PWs) bands (ev): -15.9242 -15.9242 -11.9595 -11.9595 -5.8720 -5.8720 -2.7239 -2.7239 -2.5688 -2.5683 -2.4909 -2.4909 -0.1711 -0.1711 0.3715 0.3715 5.1154 5.1154 5.5302 5.5302 5.5515 5.5520 8.5772 8.5772 k = 0.2457 0.3007 0.3876 ( 3654 PWs) bands (ev): -15.9237 -15.9237 -11.9737 -11.9737 -5.8059 -5.8059 -2.7227 -2.7227 -2.5616 -2.5616 -2.5495 -2.5490 -0.1872 -0.1872 0.3576 0.3576 5.1949 5.1949 5.5749 5.5749 5.5956 5.5959 8.4552 8.4552 k = 0.2394 0.2930 0.3777 ( 3660 PWs) bands (ev): -15.9233 -15.9233 -11.9877 -11.9877 -5.7376 -5.7376 -2.7532 -2.7532 -2.6006 -2.6006 -2.5293 -2.5288 -0.2049 -0.2049 0.3421 0.3421 5.2725 5.2725 5.6215 5.6215 5.6410 5.6411 8.3357 8.3357 k = 0.2331 0.2853 0.3677 ( 3666 PWs) bands (ev): -15.9229 -15.9229 -12.0012 -12.0012 -5.6677 -5.6677 -2.8202 -2.8202 -2.6023 -2.6023 -2.5083 -2.5078 -0.2240 -0.2240 0.3254 0.3254 5.3473 5.3473 5.6694 5.6694 5.6868 5.6869 8.2187 8.2187 k = 0.2268 0.2775 0.3578 ( 3666 PWs) bands (ev): -15.9227 -15.9227 -12.0141 -12.0141 -5.5969 -5.5969 -2.9019 -2.9019 -2.5875 -2.5875 -2.4865 -2.4860 -0.2442 -0.2442 0.3078 0.3078 5.4183 5.4183 5.7177 5.7177 5.7322 5.7326 8.1042 8.1042 k = 0.2205 0.2698 0.3479 ( 3660 PWs) bands (ev): -15.9226 -15.9226 -12.0263 -12.0263 -5.5261 -5.5261 -2.9867 -2.9867 -2.5668 -2.5668 -2.4641 -2.4637 -0.2652 -0.2652 0.2897 0.2897 5.4846 5.4846 5.7658 5.7658 5.7764 5.7770 7.9923 7.9923 k = 0.2142 0.2621 0.3379 ( 3660 PWs) bands (ev): -15.9227 -15.9227 -12.0377 -12.0377 -5.4565 -5.4565 -3.0705 -3.0705 -2.5433 -2.5433 -2.4412 -2.4408 -0.2865 -0.2865 0.2713 0.2714 5.5453 5.5453 5.8128 5.8128 5.8185 5.8193 7.8831 7.8831 k = 0.2079 0.2544 0.3280 ( 3672 PWs) bands (ev): -15.9229 -15.9229 -12.0482 -12.0482 -5.3892 -5.3892 -3.1505 -3.1505 -2.5183 -2.5183 -2.4179 -2.4175 -0.3080 -0.3080 0.2532 0.2532 5.5996 5.5996 5.8574 5.8578 5.8578 5.8585 7.7765 7.7765 k = 0.2016 0.2467 0.3181 ( 3666 PWs) bands (ev): -15.9232 -15.9232 -12.0577 -12.0577 -5.3257 -5.3257 -3.2249 -3.2249 -2.4923 -2.4923 -2.3944 -2.3940 -0.3293 -0.3293 0.2355 0.2355 5.6470 5.6470 5.8924 5.8937 5.8998 5.8998 7.6728 7.6728 k = 0.1953 0.2390 0.3081 ( 3678 PWs) bands (ev): -15.9238 -15.9238 -12.0661 -12.0661 -5.2679 -5.2679 -3.2913 -3.2913 -2.4657 -2.4657 -2.3709 -2.3705 -0.3500 -0.3500 0.2186 0.2186 5.6868 5.6868 5.9224 5.9239 5.9377 5.9377 7.5721 7.5721 k = 0.1890 0.2313 0.2982 ( 3672 PWs) bands (ev): -15.9245 -15.9245 -12.0733 -12.0733 -5.2178 -5.2178 -3.3476 -3.3476 -2.4389 -2.4389 -2.3473 -2.3470 -0.3699 -0.3699 0.2028 0.2029 5.7187 5.7187 5.9467 5.9484 5.9705 5.9705 7.4745 7.4745 k = 0.1827 0.2236 0.2882 ( 3675 PWs) bands (ev): -15.9254 -15.9254 -12.0794 -12.0794 -5.1774 -5.1774 -3.3915 -3.3915 -2.4120 -2.4120 -2.3240 -2.3237 -0.3886 -0.3886 0.1884 0.1884 5.7422 5.7422 5.9644 5.9662 5.9973 5.9973 7.3803 7.3803 k = 0.1764 0.2159 0.2783 ( 3672 PWs) bands (ev): -15.9266 -15.9266 -12.0842 -12.0842 -5.1488 -5.1488 -3.4208 -3.4208 -2.3854 -2.3854 -2.3011 -2.3008 -0.4060 -0.4060 0.1756 0.1757 5.7572 5.7572 5.9748 5.9768 6.0171 6.0171 7.2897 7.2897 k = 0.1701 0.2082 0.2684 ( 3672 PWs) bands (ev): -15.9279 -15.9279 -12.0878 -12.0878 -5.1337 -5.1337 -3.4340 -3.4340 -2.3591 -2.3591 -2.2787 -2.2784 -0.4216 -0.4216 0.1647 0.1648 5.7633 5.7633 5.9775 5.9796 6.0291 6.0291 7.2032 7.2032 k = 0.1638 0.2004 0.2584 ( 3672 PWs) bands (ev): -15.9295 -15.9295 -12.0901 -12.0901 -5.1328 -5.1328 -3.4300 -3.4300 -2.3335 -2.3335 -2.2569 -2.2567 -0.4353 -0.4353 0.1559 0.1560 5.7606 5.7606 5.9722 5.9744 6.0325 6.0325 7.1212 7.1212 k = 0.1575 0.1927 0.2485 ( 3672 PWs) bands (ev): -15.9312 -15.9312 -12.0912 -12.0912 -5.1462 -5.1462 -3.4090 -3.4090 -2.3087 -2.3087 -2.2360 -2.2357 -0.4468 -0.4468 0.1493 0.1494 5.7492 5.7492 5.9586 5.9609 6.0269 6.0269 7.0440 7.0440 k = 0.1512 0.1850 0.2385 ( 3675 PWs) bands (ev): -15.9331 -15.9331 -12.0910 -12.0910 -5.1728 -5.1728 -3.3720 -3.3720 -2.2850 -2.2850 -2.2160 -2.2157 -0.4560 -0.4560 0.1452 0.1453 5.7292 5.7292 5.9370 5.9393 6.0117 6.0117 6.9721 6.9721 k = 0.1449 0.1773 0.2286 ( 3684 PWs) bands (ev): -15.9352 -15.9352 -12.0897 -12.0897 -5.2108 -5.2108 -3.3208 -3.3208 -2.2625 -2.2625 -2.1970 -2.1968 -0.4626 -0.4626 0.1436 0.1438 5.7011 5.7011 5.9076 5.9098 5.9869 5.9869 6.9058 6.9058 k = 0.1386 0.1696 0.2187 ( 3690 PWs) bands (ev): -15.9375 -15.9375 -12.0871 -12.0871 -5.2582 -5.2582 -3.2575 -3.2575 -2.2413 -2.2413 -2.1792 -2.1790 -0.4666 -0.4666 0.1447 0.1448 5.6655 5.6655 5.8708 5.8730 5.9525 5.9525 6.8452 6.8452 k = 0.1323 0.1619 0.2087 ( 3672 PWs) bands (ev): -15.9399 -15.9399 -12.0835 -12.0835 -5.3129 -5.3129 -3.1843 -3.1843 -2.2216 -2.2216 -2.1626 -2.1624 -0.4678 -0.4678 0.1484 0.1485 5.6229 5.6229 5.8273 5.8294 5.9092 5.9092 6.7902 6.7902 k = 0.1260 0.1542 0.1988 ( 3672 PWs) bands (ev): -15.9424 -15.9424 -12.0789 -12.0789 -5.3729 -5.3729 -3.1034 -3.1034 -2.2034 -2.2034 -2.1473 -2.1471 -0.4663 -0.4663 0.1547 0.1549 5.5741 5.5741 5.7778 5.7798 5.8576 5.8576 6.7404 6.7404 k = 0.1197 0.1465 0.1888 ( 3678 PWs) bands (ev): -15.9450 -15.9450 -12.0733 -12.0733 -5.4365 -5.4365 -3.0166 -3.0166 -2.1870 -2.1870 -2.1333 -2.1332 -0.4620 -0.4620 0.1636 0.1638 5.5199 5.5199 5.7231 5.7250 5.7990 5.7990 6.6954 6.6954 k = 0.1134 0.1388 0.1789 ( 3690 PWs) bands (ev): -15.9477 -15.9477 -12.0670 -12.0670 -5.5022 -5.5022 -2.9255 -2.9255 -2.1721 -2.1721 -2.1207 -2.1206 -0.4551 -0.4551 0.1750 0.1752 5.4613 5.4613 5.6642 5.6660 5.7344 5.7344 6.6545 6.6545 k = 0.1071 0.1311 0.1690 ( 3684 PWs) bands (ev): -15.9505 -15.9505 -12.0598 -12.0598 -5.5688 -5.5688 -2.8316 -2.8316 -2.1589 -2.1589 -2.1094 -2.1093 -0.4457 -0.4457 0.1887 0.1889 5.3989 5.3989 5.6019 5.6036 5.6654 5.6654 6.6171 6.6171 k = 0.1008 0.1234 0.1590 ( 3684 PWs) bands (ev): -15.9533 -15.9533 -12.0521 -12.0521 -5.6354 -5.6354 -2.7361 -2.7361 -2.1472 -2.1472 -2.0994 -2.0993 -0.4339 -0.4339 0.2045 0.2047 5.3338 5.3338 5.5372 5.5387 5.5931 5.5931 6.5828 6.5828 k = 0.0945 0.1156 0.1491 ( 3678 PWs) bands (ev): -15.9561 -15.9561 -12.0438 -12.0438 -5.7009 -5.7009 -2.6404 -2.6404 -2.1369 -2.1369 -2.0907 -2.0906 -0.4200 -0.4200 0.2222 0.2224 5.2667 5.2667 5.4709 5.4723 5.5188 5.5188 6.5511 6.5511 k = 0.0882 0.1079 0.1391 ( 3672 PWs) bands (ev): -15.9589 -15.9589 -12.0352 -12.0352 -5.7648 -5.7648 -2.5455 -2.5455 -2.1277 -2.1277 -2.0831 -2.0831 -0.4044 -0.4044 0.2415 0.2417 5.1984 5.1984 5.4039 5.4052 5.4438 5.4438 6.5217 6.5217 k = 0.0819 0.1002 0.1292 ( 3672 PWs) bands (ev): -15.9616 -15.9616 -12.0264 -12.0264 -5.8265 -5.8265 -2.4528 -2.4528 -2.1193 -2.1193 -2.0767 -2.0766 -0.3874 -0.3874 0.2620 0.2622 5.1298 5.1298 5.3372 5.3384 5.3692 5.3692 6.4944 6.4944 k = 0.0756 0.0925 0.1193 ( 3672 PWs) bands (ev): -15.9642 -15.9642 -12.0175 -12.0175 -5.8854 -5.8854 -2.3636 -2.3636 -2.1109 -2.1109 -2.0713 -2.0712 -0.3693 -0.3693 0.2834 0.2836 5.0615 5.0615 5.2715 5.2726 5.2961 5.2961 6.4691 6.4691 k = 0.0693 0.0848 0.1093 ( 3669 PWs) bands (ev): -15.9668 -15.9668 -12.0086 -12.0086 -5.9410 -5.9410 -2.2805 -2.2805 -2.1007 -2.1007 -2.0668 -2.0667 -0.3506 -0.3506 0.3053 0.3055 4.9943 4.9943 5.2077 5.2087 5.2254 5.2254 6.4457 6.4457 k = 0.0630 0.0771 0.0994 ( 3669 PWs) bands (ev): -15.9692 -15.9692 -11.9999 -11.9999 -5.9931 -5.9931 -2.2090 -2.2090 -2.0839 -2.0839 -2.0631 -2.0631 -0.3316 -0.3316 0.3273 0.3275 4.9291 4.9291 5.1465 5.1473 5.1580 5.1580 6.4241 6.4241 k = 0.0567 0.0694 0.0895 ( 3663 PWs) bands (ev): -15.9715 -15.9715 -11.9916 -11.9916 -6.0411 -6.0411 -2.1607 -2.1607 -2.0602 -2.0601 -2.0496 -2.0496 -0.3129 -0.3129 0.3490 0.3492 4.8666 4.8666 5.0886 5.0894 5.0948 5.0948 6.4044 6.4044 k = 0.0504 0.0617 0.0795 ( 3663 PWs) bands (ev): -15.9736 -15.9736 -11.9837 -11.9837 -6.0849 -6.0849 -2.1382 -2.1382 -2.0578 -2.0578 -1.9959 -1.9959 -0.2947 -0.2947 0.3699 0.3700 4.8076 4.8076 5.0348 5.0354 5.0364 5.0364 6.3866 6.3866 k = 0.0441 0.0540 0.0696 ( 3669 PWs) bands (ev): -15.9755 -15.9755 -11.9764 -11.9764 -6.1242 -6.1242 -2.1285 -2.1285 -2.0560 -2.0560 -1.9364 -1.9364 -0.2776 -0.2776 0.3896 0.3897 4.7530 4.7530 4.9835 4.9835 4.9855 4.9861 6.3708 6.3708 k = 0.0378 0.0463 0.0596 ( 3669 PWs) bands (ev): -15.9772 -15.9772 -11.9698 -11.9698 -6.1586 -6.1586 -2.1236 -2.1236 -2.0546 -2.0546 -1.8797 -1.8797 -0.2618 -0.2618 0.4077 0.4078 4.7036 4.7036 4.9367 4.9367 4.9416 4.9421 6.3570 6.3570 k = 0.0315 0.0385 0.0497 ( 3669 PWs) bands (ev): -15.9786 -15.9786 -11.9640 -11.9640 -6.1882 -6.1882 -2.1210 -2.1210 -2.0536 -2.0536 -1.8291 -1.8291 -0.2479 -0.2479 0.4237 0.4238 4.6602 4.6602 4.8963 4.8963 4.9034 4.9038 6.3452 6.3452 k = 0.0252 0.0308 0.0398 ( 3669 PWs) bands (ev): -15.9799 -15.9799 -11.9592 -11.9592 -6.2125 -6.2125 -2.1194 -2.1194 -2.0528 -2.0528 -1.7862 -1.7862 -0.2360 -0.2360 0.4374 0.4375 4.6235 4.6235 4.8628 4.8628 4.8715 4.8718 6.3355 6.3355 k = 0.0189 0.0231 0.0298 ( 3669 PWs) bands (ev): -15.9808 -15.9808 -11.9553 -11.9553 -6.2316 -6.2316 -2.1185 -2.1185 -2.0523 -2.0523 -1.7520 -1.7520 -0.2264 -0.2264 0.4484 0.4484 4.5942 4.5942 4.8364 4.8364 4.8463 4.8465 6.3280 6.3280 k = 0.0126 0.0154 0.0199 ( 3651 PWs) bands (ev): -15.9815 -15.9815 -11.9525 -11.9525 -6.2454 -6.2454 -2.1179 -2.1179 -2.0520 -2.0520 -1.7271 -1.7271 -0.2194 -0.2194 0.4564 0.4565 4.5728 4.5728 4.8174 4.8174 4.8280 4.8282 6.3225 6.3225 k = 0.0063 0.0077 0.0099 ( 3645 PWs) bands (ev): -15.9819 -15.9819 -11.9508 -11.9508 -6.2536 -6.2536 -2.1177 -2.1177 -2.0518 -2.0518 -1.7120 -1.7120 -0.2152 -0.2152 0.4613 0.4614 4.5599 4.5599 4.8060 4.8060 4.8170 4.8171 6.3193 6.3193 k = 0.0000 0.0000 0.0000 ( 3657 PWs) bands (ev): -15.9821 -15.9821 -11.9502 -11.9502 -6.2564 -6.2564 -2.1176 -2.1176 -2.0517 -2.0517 -1.7070 -1.7070 -0.2138 -0.2138 0.4630 0.4630 4.5555 4.5555 4.8021 4.8021 4.8133 4.8133 6.3182 6.3182 k = 0.0000 0.0000 0.0000 ( 3657 PWs) bands (ev): -15.9821 -15.9821 -11.9502 -11.9502 -6.2564 -6.2564 -2.1176 -2.1176 -2.0517 -2.0517 -1.7070 -1.7070 -0.2138 -0.2138 0.4630 0.4630 4.5555 4.5555 4.8021 4.8021 4.8133 4.8133 6.3182 6.3182 k = 0.0109-0.0089-0.0000 ( 3665 PWs) bands (ev): -15.9820 -15.9820 -11.9501 -11.9500 -6.2568 -6.2562 -2.1186 -2.1179 -2.0523 -2.0523 -1.7084 -1.7059 -0.2170 -0.2111 0.4624 0.4624 4.5507 4.5611 4.8017 4.8039 4.8140 4.8141 6.3171 6.3263 k = 0.0217-0.0178-0.0000 ( 3663 PWs) bands (ev): -15.9818 -15.9818 -11.9498 -11.9496 -6.2574 -6.2563 -2.1210 -2.1196 -2.0539 -2.0539 -1.7101 -1.7051 -0.2209 -0.2091 0.4606 0.4607 4.5466 4.5675 4.8028 4.8067 4.8161 4.8164 6.3231 6.3413 k = 0.0326-0.0266-0.0000 ( 3667 PWs) bands (ev): -15.9816 -15.9815 -11.9492 -11.9489 -6.2583 -6.2566 -2.1249 -2.1226 -2.0566 -2.0564 -1.7120 -1.7046 -0.2253 -0.2077 0.4576 0.4578 4.5432 4.5745 4.8054 4.8105 4.8196 4.8203 6.3364 6.3632 k = 0.0435-0.0355-0.0000 ( 3669 PWs) bands (ev): -15.9812 -15.9811 -11.9484 -11.9480 -6.2594 -6.2571 -2.1304 -2.1273 -2.0602 -2.0598 -1.7143 -1.7045 -0.2302 -0.2069 0.4534 0.4540 4.5405 4.5821 4.8096 4.8149 4.8245 4.8260 6.3568 6.3917 k = 0.0543-0.0444-0.0000 ( 3667 PWs) bands (ev): -15.9807 -15.9806 -11.9473 -11.9468 -6.2607 -6.2578 -2.1377 -2.1336 -2.0645 -2.0638 -1.7167 -1.7047 -0.2356 -0.2066 0.4482 0.4494 4.5383 4.5900 4.8151 4.8202 4.8307 4.8334 6.3844 6.4267 k = 0.0652-0.0533-0.0000 ( 3665 PWs) bands (ev): -15.9800 -15.9800 -11.9459 -11.9454 -6.2622 -6.2588 -2.1469 -2.1418 -2.0694 -2.0682 -1.7193 -1.7052 -0.2413 -0.2068 0.4420 0.4440 4.5365 4.5982 4.8214 4.8262 4.8385 4.8427 6.4190 6.4680 k = 0.0761-0.0622-0.0000 ( 3673 PWs) bands (ev): -15.9793 -15.9792 -11.9443 -11.9437 -6.2640 -6.2600 -2.1583 -2.1520 -2.0747 -2.0729 -1.7221 -1.7061 -0.2473 -0.2073 0.4349 0.4381 4.5350 4.6064 4.8282 4.8331 4.8481 4.8538 6.4607 6.5154 k = 0.0870-0.0711-0.0000 ( 3673 PWs) bands (ev): -15.9785 -15.9784 -11.9425 -11.9418 -6.2659 -6.2614 -2.1719 -2.1644 -2.0802 -2.0778 -1.7251 -1.7073 -0.2534 -0.2082 0.4272 0.4317 4.5336 4.6143 4.8351 4.8405 4.8598 4.8670 6.5090 6.5687 k = 0.0978-0.0799-0.0000 ( 3673 PWs) bands (ev): -15.9775 -15.9774 -11.9404 -11.9397 -6.2680 -6.2630 -2.1877 -2.1791 -2.0858 -2.0828 -1.7282 -1.7087 -0.2595 -0.2093 0.4189 0.4251 4.5322 4.6216 4.8422 4.8481 4.8737 4.8822 6.5638 6.6274 k = 0.1087-0.0888-0.0000 ( 3673 PWs) bands (ev): -15.9765 -15.9764 -11.9382 -11.9373 -6.2703 -6.2647 -2.2059 -2.1960 -2.0915 -2.0879 -1.7313 -1.7105 -0.2655 -0.2105 0.4102 0.4184 4.5307 4.6282 4.8495 4.8557 4.8897 4.8995 6.6247 6.6913 k = 0.1196-0.0977-0.0000 ( 3673 PWs) bands (ev): -15.9754 -15.9753 -11.9357 -11.9348 -6.2727 -6.2667 -2.2262 -2.2152 -2.0973 -2.0931 -1.7346 -1.7125 -0.2713 -0.2117 0.4012 0.4116 4.5289 4.6339 4.8568 4.8634 4.9078 4.9187 6.6911 6.7599 k = 0.1304-0.1066-0.0000 ( 3675 PWs) bands (ev): -15.9742 -15.9741 -11.9330 -11.9320 -6.2753 -6.2688 -2.2487 -2.2366 -2.1030 -2.0984 -1.7379 -1.7148 -0.2768 -0.2128 0.3922 0.4050 4.5267 4.6383 4.8642 4.8713 4.9277 4.9397 6.7627 6.8327 k = 0.1413-0.1155-0.0000 ( 3667 PWs) bands (ev): -15.9729 -15.9728 -11.9301 -11.9290 -6.2780 -6.2711 -2.2732 -2.2600 -2.1089 -2.1038 -1.7412 -1.7173 -0.2818 -0.2138 0.3832 0.3987 4.5240 4.6414 4.8716 4.8795 4.9493 4.9623 6.8387 6.9093 k = 0.1522-0.1244-0.0000 ( 3671 PWs) bands (ev): -15.9716 -15.9714 -11.9270 -11.9259 -6.2809 -6.2735 -2.2996 -2.2854 -2.1148 -2.1093 -1.7445 -1.7200 -0.2863 -0.2146 0.3744 0.3927 4.5208 4.6431 4.8789 4.8879 4.9725 4.9864 6.9184 6.9888 k = 0.1630-0.1332-0.0000 ( 3675 PWs) bands (ev): -15.9702 -15.9700 -11.9237 -11.9226 -6.2838 -6.2761 -2.3278 -2.3126 -2.1208 -2.1149 -1.7478 -1.7228 -0.2901 -0.2150 0.3659 0.3871 4.5170 4.6433 4.8862 4.8967 4.9971 5.0117 7.0010 7.0707 k = 0.1739-0.1421-0.0000 ( 3677 PWs) bands (ev): -15.9687 -15.9685 -11.9203 -11.9191 -6.2869 -6.2788 -2.3576 -2.3416 -2.1269 -2.1206 -1.7511 -1.7258 -0.2932 -0.2151 0.3578 0.3819 4.5125 4.6419 4.8935 4.9056 5.0228 5.0379 7.0856 7.1540 k = 0.1848-0.1510-0.0000 ( 3673 PWs) bands (ev): -15.9672 -15.9670 -11.9168 -11.9155 -6.2900 -6.2815 -2.3889 -2.3721 -2.1330 -2.1265 -1.7543 -1.7289 -0.2955 -0.2147 0.3503 0.3773 4.5073 4.6391 4.9009 4.9147 5.0493 5.0650 7.1710 7.2378 k = 0.1957-0.1599-0.0000 ( 3673 PWs) bands (ev): -15.9656 -15.9654 -11.9130 -11.9117 -6.2932 -6.2844 -2.4215 -2.4040 -2.1392 -2.1325 -1.7574 -1.7321 -0.2970 -0.2139 0.3434 0.3733 4.5015 4.6347 4.9083 4.9238 5.0766 5.0927 7.2561 7.3208 k = 0.2065-0.1688-0.0000 ( 3675 PWs) bands (ev): -15.9640 -15.9638 -11.9092 -11.9079 -6.2964 -6.2874 -2.4552 -2.4372 -2.1455 -2.1385 -1.7605 -1.7353 -0.2977 -0.2127 0.3372 0.3698 4.4950 4.6289 4.9159 4.9330 5.1043 5.1207 7.3396 7.4019 k = 0.2174-0.1777-0.0000 ( 3673 PWs) bands (ev): -15.9624 -15.9622 -11.9053 -11.9039 -6.2996 -6.2903 -2.4898 -2.4714 -2.1518 -2.1447 -1.7635 -1.7386 -0.2975 -0.2110 0.3317 0.3670 4.4878 4.6218 4.9235 4.9421 5.1322 5.1488 7.4198 7.4795 k = 0.2283-0.1865-0.0000 ( 3667 PWs) bands (ev): -15.9607 -15.9605 -11.9013 -11.8999 -6.3028 -6.2934 -2.5252 -2.5064 -2.1581 -2.1509 -1.7664 -1.7419 -0.2964 -0.2090 0.3271 0.3647 4.4801 4.6135 4.9312 4.9510 5.1600 5.1768 7.4952 7.5521 k = 0.2391-0.1954-0.0000 ( 3671 PWs) bands (ev): -15.9590 -15.9588 -11.8972 -11.8958 -6.3061 -6.2965 -2.5611 -2.5421 -2.1644 -2.1571 -1.7692 -1.7452 -0.2945 -0.2065 0.3232 0.3630 4.4718 4.6040 4.9388 4.9597 5.1877 5.2046 7.5642 7.6181 k = 0.2500-0.2043-0.0000 ( 3673 PWs) bands (ev): -15.9574 -15.9572 -11.8931 -11.8916 -6.3092 -6.2995 -2.5974 -2.5783 -2.1707 -2.1634 -1.7719 -1.7485 -0.2919 -0.2036 0.3202 0.3619 4.4630 4.5935 4.9463 4.9682 5.2149 5.2319 7.6252 7.6759 k = 0.2609-0.2132-0.0000 ( 3675 PWs) bands (ev): -15.9557 -15.9555 -11.8889 -11.8875 -6.3124 -6.3026 -2.6338 -2.6147 -2.1769 -2.1696 -1.7745 -1.7517 -0.2884 -0.2004 0.3180 0.3614 4.4538 4.5820 4.9538 4.9764 5.2416 5.2585 7.6769 7.7242 k = 0.2717-0.2221-0.0000 ( 3679 PWs) bands (ev): -15.9540 -15.9538 -11.8847 -11.8833 -6.3155 -6.3057 -2.6702 -2.6512 -2.1830 -2.1758 -1.7769 -1.7549 -0.2843 -0.1970 0.3167 0.3614 4.4442 4.5697 4.9611 4.9843 5.2675 5.2843 7.7184 7.7623 k = 0.2826-0.2310-0.0000 ( 3685 PWs) bands (ev): -15.9524 -15.9522 -11.8806 -11.8791 -6.3185 -6.3087 -2.7062 -2.6875 -2.1891 -2.1819 -1.7793 -1.7580 -0.2795 -0.1933 0.3162 0.3618 4.4344 4.5567 4.9681 4.9918 5.2925 5.3092 7.7495 7.7900 k = 0.2935-0.2398-0.0000 ( 3685 PWs) bands (ev): -15.9508 -15.9506 -11.8764 -11.8750 -6.3214 -6.3117 -2.7419 -2.7234 -2.1950 -2.1880 -1.7815 -1.7611 -0.2742 -0.1895 0.3164 0.3627 4.4243 4.5431 4.9750 4.9989 5.3165 5.3329 7.7706 7.8075 k = 0.3043-0.2487-0.0000 ( 3681 PWs) bands (ev): -15.9492 -15.9490 -11.8723 -11.8709 -6.3242 -6.3146 -2.7768 -2.7588 -2.2008 -2.1939 -1.7836 -1.7640 -0.2684 -0.1856 0.3175 0.3640 4.4142 4.5290 4.9816 5.0055 5.3394 5.3555 7.7823 7.8159 k = 0.3152-0.2576-0.0000 ( 3687 PWs) bands (ev): -15.9477 -15.9475 -11.8683 -11.8669 -6.3269 -6.3175 -2.8110 -2.7935 -2.2064 -2.1997 -1.7855 -1.7669 -0.2621 -0.1817 0.3192 0.3656 4.4040 4.5146 4.9878 5.0116 5.3611 5.3768 7.7860 7.8164 k = 0.3261-0.2665-0.0000 ( 3683 PWs) bands (ev): -15.9462 -15.9460 -11.8644 -11.8630 -6.3295 -6.3203 -2.8442 -2.8272 -2.2118 -2.2054 -1.7874 -1.7697 -0.2556 -0.1779 0.3216 0.3675 4.3939 4.4999 4.9938 5.0173 5.3815 5.3968 7.7830 7.8105 k = 0.3370-0.2754-0.0000 ( 3677 PWs) bands (ev): -15.9447 -15.9446 -11.8605 -11.8592 -6.3319 -6.3230 -2.8761 -2.8599 -2.2170 -2.2108 -1.7891 -1.7724 -0.2487 -0.1741 0.3245 0.3697 4.3840 4.4850 4.9995 5.0224 5.4005 5.4153 7.7749 7.7995 k = 0.3478-0.2842-0.0000 ( 3679 PWs) bands (ev): -15.9433 -15.9432 -11.8568 -11.8556 -6.3342 -6.3256 -2.9068 -2.8912 -2.2219 -2.2160 -1.7906 -1.7749 -0.2417 -0.1705 0.3280 0.3719 4.3744 4.4702 5.0048 5.0271 5.4182 5.4325 7.7628 7.7849 k = 0.3587-0.2931-0.0000 ( 3675 PWs) bands (ev): -15.9420 -15.9419 -11.8533 -11.8521 -6.3363 -6.3281 -2.9359 -2.9212 -2.2266 -2.2210 -1.7920 -1.7774 -0.2346 -0.1671 0.3319 0.3743 4.3651 4.4554 5.0097 5.0313 5.4346 5.4481 7.7480 7.7678 k = 0.3696-0.3020-0.0000 ( 3679 PWs) bands (ev): -15.9408 -15.9406 -11.8499 -11.8488 -6.3383 -6.3305 -2.9635 -2.9496 -2.2310 -2.2258 -1.7933 -1.7797 -0.2274 -0.1640 0.3362 0.3767 4.3563 4.4408 5.0144 5.0349 5.4496 5.4624 7.7316 7.7492 k = 0.3804-0.3109-0.0000 ( 3677 PWs) bands (ev): -15.9396 -15.9395 -11.8467 -11.8456 -6.3401 -6.3327 -2.9892 -2.9763 -2.2351 -2.2303 -1.7944 -1.7819 -0.2203 -0.1612 0.3407 0.3790 4.3482 4.4266 5.0187 5.0381 5.4632 5.4752 7.7143 7.7300 k = 0.3913-0.3198-0.0000 ( 3677 PWs) bands (ev): -15.9385 -15.9384 -11.8437 -11.8427 -6.3417 -6.3348 -3.0131 -3.0012 -2.2389 -2.2344 -1.7954 -1.7840 -0.2133 -0.1588 0.3454 0.3812 4.3407 4.4128 5.0227 5.0409 5.4755 5.4866 7.6969 7.7107 k = 0.4022-0.3287-0.0000 ( 3673 PWs) bands (ev): -15.9375 -15.9374 -11.8409 -11.8401 -6.3431 -6.3368 -3.0350 -3.0241 -2.2424 -2.2383 -1.7962 -1.7860 -0.2064 -0.1568 0.3502 0.3832 4.3339 4.3995 5.0263 5.0431 5.4865 5.4967 7.6799 7.6920 k = 0.4130-0.3375-0.0000 ( 3670 PWs) bands (ev): -15.9366 -15.9365 -11.8384 -11.8376 -6.3443 -6.3386 -3.0548 -3.0450 -2.2455 -2.2418 -1.7969 -1.7878 -0.1998 -0.1552 0.3550 0.3850 4.3280 4.3869 5.0297 5.0450 5.4962 5.5054 7.6638 7.6744 k = 0.4239-0.3464-0.0000 ( 3666 PWs) bands (ev): -15.9358 -15.9357 -11.8361 -11.8354 -6.3454 -6.3403 -3.0724 -3.0637 -2.2482 -2.2450 -1.7975 -1.7894 -0.1935 -0.1540 0.3597 0.3865 4.3231 4.3750 5.0328 5.0464 5.5047 5.5129 7.6490 7.6581 k = 0.4348-0.3553-0.0000 ( 3668 PWs) bands (ev): -15.9351 -15.9351 -11.8341 -11.8335 -6.3462 -6.3418 -3.0877 -3.0802 -2.2506 -2.2478 -1.7979 -1.7910 -0.1875 -0.1534 0.3643 0.3876 4.3192 4.3640 5.0355 5.0474 5.5121 5.5192 7.6357 7.6434 k = 0.4457-0.3642-0.0000 ( 3666 PWs) bands (ev): -15.9345 -15.9345 -11.8324 -11.8319 -6.3469 -6.3431 -3.1007 -3.0944 -2.2526 -2.2503 -1.7981 -1.7923 -0.1819 -0.1533 0.3686 0.3882 4.3164 4.3539 5.0380 5.0481 5.5183 5.5243 7.6243 7.6305 k = 0.4565-0.3731-0.0000 ( 3668 PWs) bands (ev): -15.9340 -15.9340 -11.8310 -11.8306 -6.3473 -6.3443 -3.1113 -3.1062 -2.2542 -2.2523 -1.7982 -1.7936 -0.1768 -0.1537 0.3726 0.3885 4.3147 4.3449 5.0403 5.0484 5.5235 5.5283 7.6148 7.6197 k = 0.4674-0.3820-0.0000 ( 3674 PWs) bands (ev): -15.9336 -15.9336 -11.8298 -11.8295 -6.3476 -6.3453 -3.1194 -3.1156 -2.2554 -2.2540 -1.7982 -1.7947 -0.1721 -0.1547 0.3762 0.3883 4.3142 4.3369 5.0423 5.0484 5.5276 5.5312 7.6074 7.6111 k = 0.4783-0.3908-0.0000 ( 3678 PWs) bands (ev): -15.9334 -15.9333 -11.8290 -11.8288 -6.3477 -6.3462 -3.1251 -3.1225 -2.2562 -2.2552 -1.7980 -1.7956 -0.1678 -0.1562 0.3795 0.3875 4.3149 4.3301 5.0440 5.0481 5.5307 5.5331 7.6022 7.6046 k = 0.4891-0.3997-0.0000 ( 3670 PWs) bands (ev): -15.9332 -15.9332 -11.8285 -11.8284 -6.3476 -6.3468 -3.1282 -3.1269 -2.2566 -2.2561 -1.7976 -1.7964 -0.1641 -0.1583 0.3822 0.3863 4.3168 4.3244 5.0454 5.0475 5.5328 5.5340 7.5993 7.6005 k = 0.5000-0.4086-0.0000 ( 3670 PWs) bands (ev): -15.9331 -15.9331 -11.8283 -11.8283 -6.3473 -6.3473 -3.1288 -3.1288 -2.2565 -2.2565 -1.7971 -1.7971 -0.1610 -0.1610 0.3845 0.3845 4.3200 4.3200 5.0466 5.0466 5.5339 5.5339 7.5987 7.5987 k = 0.5000-0.4086-0.0000 ( 3670 PWs) bands (ev): -15.9331 -15.9331 -11.8283 -11.8283 -6.3473 -6.3473 -3.1288 -3.1288 -2.2565 -2.2565 -1.7971 -1.7971 -0.1610 -0.1610 0.3845 0.3845 4.3200 4.3200 5.0466 5.0466 5.5339 5.5339 7.5987 7.5987 k = 0.5028-0.4052-0.0132 ( 3672 PWs) bands (ev): -15.9331 -15.9331 -11.8283 -11.8282 -6.3469 -6.3467 -3.1283 -3.1282 -2.2578 -2.2571 -1.7988 -1.7974 -0.1624 -0.1619 0.3832 0.3832 4.3201 4.3212 5.0467 5.0505 5.5344 5.5344 7.6013 7.6031 k = 0.5055-0.4018-0.0264 ( 3674 PWs) bands (ev): -15.9330 -15.9330 -11.8282 -11.8281 -6.3455 -6.3451 -3.1265 -3.1264 -2.2607 -2.2594 -1.8024 -1.7996 -0.1661 -0.1651 0.3792 0.3792 4.3214 4.3236 5.0509 5.0585 5.5359 5.5360 7.6109 7.6144 k = 0.5083-0.3984-0.0396 ( 3674 PWs) bands (ev): -15.9328 -15.9328 -11.8282 -11.8280 -6.3430 -6.3424 -3.1235 -3.1234 -2.2654 -2.2634 -1.8080 -1.8039 -0.1721 -0.1705 0.3727 0.3728 4.3240 4.3272 5.0592 5.0703 5.5385 5.5386 7.6273 7.6326 k = 0.5111-0.3951-0.0528 ( 3668 PWs) bands (ev): -15.9325 -15.9325 -11.8281 -11.8278 -6.3396 -6.3388 -3.1193 -3.1193 -2.2717 -2.2691 -1.8155 -1.8100 -0.1803 -0.1783 0.3638 0.3638 4.3279 4.3319 5.0715 5.0859 5.5422 5.5423 7.6507 7.6575 k = 0.5138-0.3917-0.0660 ( 3670 PWs) bands (ev): -15.9322 -15.9321 -11.8279 -11.8276 -6.3351 -6.3341 -3.1139 -3.1139 -2.2797 -2.2764 -1.8249 -1.8182 -0.1907 -0.1881 0.3524 0.3524 4.3331 4.3378 5.0876 5.1049 5.5469 5.5470 7.6808 7.6890 k = 0.5166-0.3883-0.0792 ( 3669 PWs) bands (ev): -15.9317 -15.9317 -11.8277 -11.8274 -6.3296 -6.3284 -3.1074 -3.1074 -2.2892 -2.2853 -1.8361 -1.8282 -0.2031 -0.2000 0.3388 0.3388 4.3396 4.3449 5.1073 5.1271 5.5526 5.5528 7.7175 7.7269 k = 0.5194-0.3849-0.0923 ( 3669 PWs) bands (ev): -15.9313 -15.9312 -11.8275 -11.8271 -6.3231 -6.3218 -3.0997 -3.0997 -2.3002 -2.2957 -1.8493 -1.8402 -0.2175 -0.2139 0.3230 0.3230 4.3474 4.3530 5.1303 5.1523 5.5594 5.5596 7.7605 7.7710 k = 0.5221-0.3815-0.1055 ( 3667 PWs) bands (ev): -15.9307 -15.9307 -11.8273 -11.8269 -6.3156 -6.3141 -3.0909 -3.0909 -2.3126 -2.3076 -1.8643 -1.8541 -0.2337 -0.2296 0.3053 0.3053 4.3565 4.3622 5.1565 5.1801 5.5673 5.5675 7.8097 7.8209 k = 0.5249-0.3781-0.1187 ( 3671 PWs) bands (ev): -15.9301 -15.9301 -11.8271 -11.8266 -6.3071 -6.3054 -3.0811 -3.0810 -2.3262 -2.3207 -1.8810 -1.8698 -0.2516 -0.2470 0.2858 0.2858 4.3668 4.3726 5.1854 5.2103 5.5762 5.5764 7.8647 7.8764 k = 0.5277-0.3747-0.1319 ( 3665 PWs) bands (ev): -15.9294 -15.9294 -11.8269 -11.8264 -6.2976 -6.2958 -3.0701 -3.0700 -2.3410 -2.3350 -1.8995 -1.8874 -0.2710 -0.2660 0.2647 0.2647 4.3783 4.3839 5.2168 5.2425 5.5861 5.5863 7.9251 7.9371 k = 0.5304-0.3713-0.1451 ( 3661 PWs) bands (ev): -15.9287 -15.9287 -11.8268 -11.8262 -6.2871 -6.2851 -3.0581 -3.0581 -2.3568 -2.3504 -1.9197 -1.9068 -0.2917 -0.2863 0.2421 0.2422 4.3909 4.3963 5.2504 5.2764 5.5971 5.5973 7.9904 8.0026 k = 0.5332-0.3680-0.1583 ( 3661 PWs) bands (ev): -15.9279 -15.9279 -11.8267 -11.8261 -6.2755 -6.2735 -3.0452 -3.0451 -2.3735 -2.3667 -1.9416 -1.9280 -0.3136 -0.3078 0.2182 0.2183 4.4047 4.4097 5.2858 5.3118 5.6091 5.6093 8.0602 8.0722 k = 0.5360-0.3646-0.1715 ( 3659 PWs) bands (ev): -15.9271 -15.9271 -11.8266 -11.8260 -6.2630 -6.2608 -3.0313 -3.0311 -2.3909 -2.3839 -1.9651 -1.9509 -0.3365 -0.3304 0.1932 0.1933 4.4195 4.4241 5.3227 5.3484 5.6222 5.6223 8.1337 8.1455 k = 0.5388-0.3612-0.1847 ( 3663 PWs) bands (ev): -15.9262 -15.9262 -11.8266 -11.8260 -6.2494 -6.2472 -3.0165 -3.0163 -2.4090 -2.4017 -1.9901 -1.9755 -0.3602 -0.3538 0.1672 0.1673 4.4353 4.4395 5.3609 5.3859 5.6363 5.6364 8.2104 8.2217 k = 0.5415-0.3578-0.1979 ( 3663 PWs) bands (ev): -15.9253 -15.9253 -11.8267 -11.8260 -6.2349 -6.2326 -3.0009 -3.0007 -2.4275 -2.4200 -2.0165 -2.0016 -0.3845 -0.3779 0.1403 0.1405 4.4521 4.4558 5.4000 5.4241 5.6514 5.6515 8.2895 8.3002 k = 0.5443-0.3544-0.2111 ( 3667 PWs) bands (ev): -15.9244 -15.9244 -11.8269 -11.8262 -6.2194 -6.2171 -2.9845 -2.9842 -2.4462 -2.4387 -2.0444 -2.0294 -0.4092 -0.4026 0.1129 0.1131 4.4698 4.4729 5.4398 5.4627 5.6676 5.6677 8.3701 8.3801 k = 0.5471-0.3510-0.2243 ( 3669 PWs) bands (ev): -15.9235 -15.9234 -11.8272 -11.8266 -6.2029 -6.2006 -2.9674 -2.9671 -2.4651 -2.4575 -2.0736 -2.0586 -0.4342 -0.4276 0.0849 0.0851 4.4884 4.4910 5.4800 5.5016 5.6847 5.6849 8.4513 8.4605 k = 0.5498-0.3476-0.2375 ( 3671 PWs) bands (ev): -15.9225 -15.9224 -11.8277 -11.8270 -6.1854 -6.1832 -2.9497 -2.9493 -2.4840 -2.4764 -2.1041 -2.0892 -0.4593 -0.4527 0.0565 0.0567 4.5078 4.5098 5.5204 5.5405 5.7030 5.7031 8.5322 8.5406 k = 0.5526-0.3442-0.2507 ( 3671 PWs) bands (ev): -15.9215 -15.9215 -11.8283 -11.8276 -6.1670 -6.1648 -2.9315 -2.9310 -2.5026 -2.4952 -2.1358 -2.1212 -0.4844 -0.4779 0.0279 0.0281 4.5279 4.5295 5.5607 5.5792 5.7222 5.7223 8.6117 8.6193 k = 0.5554-0.3409-0.2638 ( 3675 PWs) bands (ev): -15.9205 -15.9205 -11.8290 -11.8284 -6.1476 -6.1455 -2.9129 -2.9123 -2.5208 -2.5136 -2.1685 -2.1544 -0.5093 -0.5031 -0.0007 -0.0005 4.5488 4.5499 5.6007 5.6175 5.7425 5.7427 8.6888 8.6957 k = 0.5581-0.3375-0.2770 ( 3674 PWs) bands (ev): -15.9195 -15.9195 -11.8300 -11.8294 -6.1273 -6.1252 -2.8941 -2.8934 -2.5383 -2.5314 -2.2023 -2.1888 -0.5339 -0.5280 -0.0293 -0.0291 4.5703 4.5710 5.6402 5.6552 5.7638 5.7641 8.7625 8.7686 k = 0.5609-0.3341-0.2902 ( 3671 PWs) bands (ev): -15.9185 -15.9185 -11.8312 -11.8306 -6.1060 -6.1041 -2.8752 -2.8744 -2.5550 -2.5486 -2.2370 -2.2243 -0.5581 -0.5527 -0.0576 -0.0574 4.5925 4.5928 5.6790 5.6922 5.7863 5.7867 8.8317 8.8371 k = 0.5637-0.3307-0.3034 ( 3679 PWs) bands (ev): -15.9176 -15.9175 -11.8325 -11.8321 -6.0838 -6.0821 -2.8565 -2.8555 -2.5705 -2.5647 -2.2726 -2.2607 -0.5819 -0.5769 -0.0854 -0.0853 4.6153 4.6153 5.7168 5.7281 5.8098 5.8105 8.8955 8.9002 k = 0.5664-0.3273-0.3166 ( 3673 PWs) bands (ev): -15.9166 -15.9166 -11.8341 -11.8337 -6.0608 -6.0592 -2.8383 -2.8370 -2.5846 -2.5795 -2.3088 -2.2980 -0.6051 -0.6007 -0.1127 -0.1127 4.6384 4.6387 5.7535 5.7628 5.8346 5.8355 8.9530 8.9570 k = 0.5692-0.3239-0.3298 ( 3674 PWs) bands (ev): -15.9157 -15.9157 -11.8360 -11.8356 -6.0368 -6.0354 -2.8210 -2.8195 -2.5968 -2.5925 -2.3456 -2.3361 -0.6277 -0.6240 -0.1393 -0.1393 4.6622 4.6625 5.7887 5.7961 5.8605 5.8618 9.0035 9.0070 k = 0.5720-0.3205-0.3430 ( 3675 PWs) bands (ev): -15.9148 -15.9148 -11.8381 -11.8378 -6.0120 -6.0109 -2.8051 -2.8033 -2.6067 -2.6034 -2.3829 -2.3748 -0.6497 -0.6467 -0.1649 -0.1649 4.6865 4.6869 5.8225 5.8280 5.8875 5.8892 9.0465 9.0494 k = 0.5747-0.3172-0.3562 ( 3677 PWs) bands (ev): -15.9139 -15.9139 -11.8404 -11.8402 -5.9864 -5.9855 -2.7913 -2.7894 -2.6136 -2.6115 -2.4203 -2.4138 -0.6711 -0.6688 -0.1895 -0.1894 4.7113 4.7118 5.8547 5.8585 5.9155 5.9176 9.0816 9.0838 k = 0.5775-0.3138-0.3694 ( 3674 PWs) bands (ev): -15.9131 -15.9131 -11.8430 -11.8429 -5.9600 -5.9594 -2.7804 -2.7785 -2.6169 -2.6160 -2.4576 -2.4531 -0.6918 -0.6902 -0.2128 -0.2127 4.7367 4.7371 5.8856 5.8879 5.9443 5.9466 9.1082 9.1097 k = 0.5803-0.3104-0.3826 ( 3684 PWs) bands (ev): -15.9123 -15.9123 -11.8459 -11.8458 -5.9328 -5.9325 -2.7730 -2.7717 -2.6163 -2.6163 -2.4945 -2.4921 -0.7117 -0.7110 -0.2347 -0.2346 4.7626 4.7629 5.9152 5.9163 5.9733 5.9757 9.1252 9.1261 k = 0.5830-0.3070-0.3958 ( 3686 PWs) bands (ev): -15.9116 -15.9116 -11.8491 -11.8491 -5.9049 -5.9049 -2.7696 -2.7696 -2.6125 -2.6121 -2.5301 -2.5301 -0.7310 -0.7310 -0.2550 -0.2549 4.7890 4.7890 5.9439 5.9439 6.0023 6.0047 9.1251 9.1251 k = 0.5830-0.3070-0.3958 ( 3686 PWs) bands (ev): -15.9116 -15.9116 -11.8491 -11.8491 -5.9049 -5.9049 -2.7696 -2.7696 -2.6125 -2.6121 -2.5301 -2.5301 -0.7310 -0.7310 -0.2550 -0.2549 4.7890 4.7890 5.9439 5.9439 6.0023 6.0047 9.1251 9.1251 k = 0.5890-0.2997-0.3864 ( 3686 PWs) bands (ev): -15.9131 -15.9131 -11.8420 -11.8420 -5.9633 -5.9633 -2.7743 -2.7743 -2.6243 -2.6239 -2.4511 -2.4511 -0.6897 -0.6897 -0.2131 -0.2129 4.7329 4.7329 5.8850 5.8850 5.9411 5.9435 9.1590 9.1590 k = 0.5949-0.2925-0.3771 ( 3686 PWs) bands (ev): -15.9146 -15.9146 -11.8353 -11.8353 -6.0187 -6.0187 -2.7828 -2.7828 -2.6357 -2.6352 -2.3704 -2.3704 -0.6479 -0.6479 -0.1704 -0.1702 4.6777 4.6777 5.8266 5.8266 5.8804 5.8829 9.1919 9.1919 k = 0.6008-0.2852-0.3677 ( 3668 PWs) bands (ev): -15.9161 -15.9161 -11.8289 -11.8289 -6.0706 -6.0706 -2.7926 -2.7926 -2.6465 -2.6461 -2.2911 -2.2911 -0.6060 -0.6060 -0.1272 -0.1271 4.6242 4.6242 5.7694 5.7694 5.8209 5.8234 9.2234 9.2234 k = 0.6068-0.2780-0.3583 ( 3671 PWs) bands (ev): -15.9175 -15.9175 -11.8229 -11.8229 -6.1189 -6.1189 -2.8025 -2.8025 -2.6567 -2.6562 -2.2150 -2.2150 -0.5643 -0.5643 -0.0840 -0.0838 4.5732 4.5732 5.7138 5.7138 5.7629 5.7655 9.2536 9.2536 k = 0.6127-0.2707-0.3490 ( 3666 PWs) bands (ev): -15.9189 -15.9189 -11.8176 -11.8176 -6.1631 -6.1631 -2.8122 -2.8122 -2.6661 -2.6656 -2.1432 -2.1432 -0.5231 -0.5231 -0.0408 -0.0407 4.5256 4.5256 5.6602 5.6602 5.7070 5.7095 9.2823 9.2823 k = 0.6186-0.2634-0.3396 ( 3681 PWs) bands (ev): -15.9203 -15.9203 -11.8131 -11.8131 -6.2031 -6.2031 -2.8212 -2.8212 -2.6747 -2.6742 -2.0764 -2.0764 -0.4827 -0.4827 0.0018 0.0019 4.4820 4.4820 5.6090 5.6090 5.6534 5.6560 9.3096 9.3096 k = 0.6246-0.2562-0.3303 ( 3675 PWs) bands (ev): -15.9215 -15.9215 -11.8093 -11.8093 -6.2386 -6.2386 -2.8293 -2.8293 -2.6823 -2.6818 -2.0156 -2.0156 -0.4434 -0.4434 0.0436 0.0437 4.4431 4.4431 5.5606 5.5606 5.6027 5.6052 9.3354 9.3354 k = 0.6305-0.2489-0.3209 ( 3675 PWs) bands (ev): -15.9227 -15.9227 -11.8065 -11.8065 -6.2695 -6.2695 -2.8364 -2.8364 -2.6890 -2.6885 -1.9614 -1.9614 -0.4054 -0.4054 0.0843 0.0844 4.4098 4.4098 5.5154 5.5154 5.5551 5.5576 9.3597 9.3597 k = 0.6364-0.2417-0.3116 ( 3669 PWs) bands (ev): -15.9238 -15.9238 -11.8046 -11.8046 -6.2955 -6.2955 -2.8425 -2.8425 -2.6945 -2.6940 -1.9144 -1.9144 -0.3690 -0.3690 0.1237 0.1238 4.3826 4.3826 5.4736 5.4736 5.5111 5.5136 9.3827 9.3827 k = 0.6424-0.2344-0.3022 ( 3669 PWs) bands (ev): -15.9247 -15.9247 -11.8039 -11.8039 -6.3166 -6.3166 -2.8473 -2.8473 -2.6989 -2.6984 -1.8752 -1.8752 -0.3345 -0.3345 0.1614 0.1614 4.3620 4.3620 5.4356 5.4356 5.4709 5.4734 9.4043 9.4043 k = 0.6483-0.2271-0.2928 ( 3687 PWs) bands (ev): -15.9256 -15.9256 -11.8042 -11.8042 -6.3327 -6.3327 -2.8509 -2.8509 -2.7022 -2.7017 -1.8442 -1.8442 -0.3020 -0.3020 0.1971 0.1971 4.3486 4.3486 5.4017 5.4017 5.4349 5.4373 9.4247 9.4247 k = 0.6542-0.2199-0.2835 ( 3681 PWs) bands (ev): -15.9263 -15.9263 -11.8058 -11.8058 -6.3437 -6.3437 -2.8532 -2.8532 -2.7042 -2.7037 -1.8218 -1.8218 -0.2718 -0.2718 0.2306 0.2306 4.3427 4.3427 5.3721 5.3721 5.4033 5.4057 9.4438 9.4438 k = 0.6602-0.2126-0.2741 ( 3681 PWs) bands (ev): -15.9269 -15.9269 -11.8085 -11.8085 -6.3494 -6.3494 -2.8542 -2.8542 -2.7050 -2.7045 -1.8082 -1.8082 -0.2441 -0.2441 0.2616 0.2616 4.3446 4.3446 5.3470 5.3470 5.3764 5.3787 9.4618 9.4618 k = 0.6661-0.2054-0.2648 ( 3687 PWs) bands (ev): -15.9273 -15.9273 -11.8124 -11.8124 -6.3500 -6.3500 -2.8538 -2.8538 -2.7045 -2.7040 -1.8036 -1.8036 -0.2191 -0.2191 0.2899 0.2900 4.3544 4.3544 5.3267 5.3267 5.3544 5.3567 9.4785 9.4785 k = 0.6661-0.2054-0.2648 ( 3687 PWs) bands (ev): -15.9273 -15.9273 -11.8124 -11.8124 -6.3500 -6.3500 -2.8538 -2.8538 -2.7045 -2.7040 -1.8036 -1.8036 -0.2191 -0.2191 0.2899 0.2900 4.3544 4.3544 5.3267 5.3267 5.3544 5.3567 9.4785 9.4785 k = 0.6617-0.1973-0.2544 ( 3695 PWs) bands (ev): -15.9276 -15.9276 -11.8162 -11.8161 -6.3472 -6.3469 -2.8541 -2.8537 -2.7016 -2.7011 -1.8062 -1.8058 -0.2030 -0.2015 0.3092 0.3092 4.3659 4.3677 5.3128 5.3130 5.3432 5.3451 9.4749 9.4770 k = 0.6573-0.1892-0.2439 ( 3692 PWs) bands (ev): -15.9279 -15.9278 -11.8206 -11.8205 -6.3415 -6.3410 -2.8562 -2.8552 -2.6946 -2.6942 -1.8137 -1.8128 -0.1887 -0.1855 0.3269 0.3270 4.3816 4.3855 5.2984 5.2985 5.3379 5.3393 9.4562 9.4591 k = 0.6530-0.1811-0.2335 ( 3678 PWs) bands (ev): -15.9281 -15.9280 -11.8257 -11.8256 -6.3329 -6.3322 -2.8593 -2.8577 -2.6843 -2.6840 -1.8262 -1.8246 -0.1762 -0.1711 0.3429 0.3430 4.4013 4.4076 5.2846 5.2849 5.3372 5.3384 9.4323 9.4361 k = 0.6486-0.1731-0.2231 ( 3672 PWs) bands (ev): -15.9282 -15.9282 -11.8315 -11.8314 -6.3216 -6.3206 -2.8627 -2.8606 -2.6712 -2.6710 -1.8434 -1.8411 -0.1657 -0.1584 0.3571 0.3571 4.4249 4.4340 5.2723 5.2729 5.3404 5.3415 9.4061 9.4112 k = 0.6442-0.1650-0.2127 ( 3664 PWs) bands (ev): -15.9283 -15.9283 -11.8379 -11.8378 -6.3075 -6.3062 -2.8661 -2.8634 -2.6559 -2.6558 -1.8652 -1.8621 -0.1572 -0.1476 0.3691 0.3692 4.4523 4.4645 5.2620 5.2627 5.3471 5.3485 9.3785 9.3855 k = 0.6399-0.1569-0.2023 ( 3662 PWs) bands (ev): -15.9284 -15.9284 -11.8449 -11.8447 -6.2907 -6.2891 -2.8688 -2.8655 -2.6389 -2.6388 -1.8914 -1.8875 -0.1508 -0.1388 0.3790 0.3792 4.4833 4.4988 5.2538 5.2547 5.3572 5.3591 9.3496 9.3594 k = 0.6355-0.1488-0.1919 ( 3662 PWs) bands (ev): -15.9285 -15.9284 -11.8524 -11.8522 -6.2713 -6.2694 -2.8706 -2.8668 -2.6205 -2.6205 -1.9219 -1.9171 -0.1466 -0.1321 0.3867 0.3871 4.5176 4.5367 5.2480 5.2490 5.3704 5.3732 9.3191 9.3334 k = 0.6311-0.1407-0.1814 ( 3663 PWs) bands (ev): -15.9285 -15.9284 -11.8604 -11.8602 -6.2492 -6.2471 -2.8713 -2.8668 -2.6009 -2.6009 -1.9564 -1.9508 -0.1446 -0.1276 0.3922 0.3928 4.5551 4.5780 5.2445 5.2456 5.3869 5.3907 9.2857 9.3075 k = 0.6267-0.1327-0.1710 ( 3660 PWs) bands (ev): -15.9285 -15.9284 -11.8688 -11.8686 -6.2247 -6.2222 -2.8706 -2.8656 -2.5805 -2.5805 -1.9946 -1.9882 -0.1451 -0.1254 0.3955 0.3964 4.5954 4.6223 5.2434 5.2446 5.4065 5.4116 9.2465 9.2816 k = 0.6224-0.1246-0.1606 ( 3654 PWs) bands (ev): -15.9284 -15.9284 -11.8776 -11.8773 -6.1977 -6.1949 -2.8686 -2.8629 -2.5594 -2.5593 -2.0362 -2.0292 -0.1480 -0.1257 0.3966 0.3979 4.6385 4.6693 5.2447 5.2460 5.4291 5.4357 9.1976 9.2548 k = 0.6180-0.1165-0.1502 ( 3657 PWs) bands (ev): -15.9284 -15.9283 -11.8867 -11.8865 -6.1684 -6.1653 -2.8650 -2.8588 -2.5377 -2.5376 -2.0810 -2.0733 -0.1535 -0.1286 0.3956 0.3974 4.6838 4.7188 5.2483 5.2497 5.4545 5.4628 9.1381 9.2185 k = 0.6136-0.1084-0.1398 ( 3665 PWs) bands (ev): -15.9283 -15.9282 -11.8962 -11.8959 -6.1368 -6.1334 -2.8600 -2.8531 -2.5158 -2.5155 -2.1286 -2.1203 -0.1615 -0.1341 0.3927 0.3952 4.7313 4.7703 5.2543 5.2557 5.4827 5.4927 9.0720 9.1538 k = 0.6093-0.1004-0.1294 ( 3664 PWs) bands (ev): -15.9282 -15.9281 -11.9058 -11.9055 -6.1031 -6.0994 -2.8535 -2.8460 -2.4938 -2.4932 -2.1784 -2.1698 -0.1722 -0.1424 0.3880 0.3912 4.7806 4.8235 5.2626 5.2641 5.5135 5.5254 9.0034 9.0800 k = 0.6049-0.0923-0.1190 ( 3662 PWs) bands (ev): -15.9280 -15.9280 -11.9156 -11.9153 -6.0673 -6.0633 -2.8456 -2.8374 -2.4723 -2.4712 -2.2297 -2.2211 -0.1857 -0.1535 0.3818 0.3858 4.8315 4.8780 5.2732 5.2747 5.5466 5.5604 8.9349 9.0069 k = 0.6005-0.0842-0.1085 ( 3658 PWs) bands (ev): -15.9279 -15.9278 -11.9255 -11.9252 -6.0296 -6.0252 -2.8363 -2.8275 -2.4524 -2.4502 -2.2812 -2.2733 -0.2018 -0.1675 0.3743 0.3790 4.8835 4.9335 5.2861 5.2876 5.5820 5.5976 8.8674 8.9356 k = 0.5962-0.0761-0.0981 ( 3660 PWs) bands (ev): -15.9277 -15.9276 -11.9354 -11.9351 -5.9900 -5.9854 -2.8260 -2.8165 -2.4380 -2.4329 -2.3286 -2.3231 -0.2206 -0.1844 0.3657 0.3711 4.9364 4.9895 5.3012 5.3026 5.6193 5.6366 8.8017 8.8666 k = 0.5918-0.0680-0.0877 ( 3666 PWs) bands (ev): -15.9275 -15.9275 -11.9454 -11.9451 -5.9488 -5.9439 -2.8149 -2.8047 -2.4437 -2.4322 -2.3574 -2.3568 -0.2421 -0.2042 0.3562 0.3624 4.9898 5.0454 5.3185 5.3197 5.6583 5.6773 8.7381 8.8000 k = 0.5874-0.0600-0.0773 ( 3667 PWs) bands (ev): -15.9274 -15.9273 -11.9552 -11.9550 -5.9061 -5.9009 -2.8036 -2.7927 -2.4811 -2.4671 -2.3564 -2.3534 -0.2660 -0.2268 0.3461 0.3529 5.0434 5.1009 5.3381 5.3389 5.6988 5.7193 8.6766 8.7358 k = 0.5830-0.0519-0.0669 ( 3667 PWs) bands (ev): -15.9272 -15.9271 -11.9650 -11.9647 -5.8620 -5.8565 -2.7935 -2.7817 -2.5306 -2.5170 -2.3394 -2.3367 -0.2924 -0.2521 0.3355 0.3428 5.0966 5.1553 5.3601 5.3602 5.7405 5.7622 8.6174 8.6740 k = 0.5787-0.0438-0.0565 ( 3674 PWs) bands (ev): -15.9270 -15.9269 -11.9746 -11.9743 -5.8167 -5.8109 -2.7874 -2.7745 -2.5794 -2.5665 -2.3189 -2.3165 -0.3209 -0.2799 0.3247 0.3324 5.1490 5.2078 5.3835 5.3847 5.7832 5.8059 8.5606 8.6146 k = 0.5743-0.0357-0.0461 ( 3676 PWs) bands (ev): -15.9268 -15.9267 -11.9840 -11.9837 -5.7703 -5.7644 -2.7911 -2.7770 -2.6189 -2.6070 -2.2977 -2.2955 -0.3514 -0.3101 0.3138 0.3218 5.2001 5.2576 5.4089 5.4121 5.8266 5.8499 8.5062 8.5576 k = 0.5699-0.0276-0.0356 ( 3676 PWs) bands (ev): -15.9266 -15.9265 -11.9931 -11.9928 -5.7232 -5.7170 -2.8127 -2.7976 -2.6402 -2.6290 -2.2764 -2.2744 -0.3835 -0.3422 0.3029 0.3111 5.2492 5.3037 5.4365 5.4428 5.8704 5.8941 8.4541 8.5029 k = 0.5656-0.0196-0.0252 ( 3682 PWs) bands (ev): -15.9264 -15.9263 -12.0019 -12.0017 -5.6755 -5.6691 -2.8529 -2.8376 -2.6421 -2.6310 -2.2554 -2.2536 -0.4170 -0.3761 0.2922 0.3004 5.2956 5.3455 5.4664 5.4769 5.9144 5.9380 8.4044 8.4505 k = 0.5612-0.0115-0.0148 ( 3683 PWs) bands (ev): -15.9262 -15.9261 -12.0104 -12.0101 -5.6274 -5.6209 -2.9041 -2.8891 -2.6320 -2.6207 -2.2351 -2.2334 -0.4516 -0.4113 0.2817 0.2899 5.3389 5.3828 5.4986 5.5140 5.9583 5.9815 8.3570 8.4004 k = 0.5568-0.0034-0.0044 ( 3682 PWs) bands (ev): -15.9260 -15.9259 -12.0184 -12.0182 -5.5793 -5.5726 -2.9601 -2.9454 -2.6158 -2.6043 -2.2155 -2.2139 -0.4867 -0.4475 0.2716 0.2796 5.3786 5.4160 5.5328 5.5529 6.0018 6.0242 8.3121 8.3527 k = 0.5524 0.0047 0.0060 ( 3682 PWs) bands (ev): -15.9258 -15.9258 -12.0260 -12.0258 -5.5314 -5.5247 -3.0176 -3.0034 -2.5965 -2.5849 -2.1968 -2.1953 -0.5220 -0.4841 0.2620 0.2696 5.4147 5.4459 5.5685 5.5925 6.0444 6.0658 8.2697 8.3074 k = 0.5481 0.0128 0.0164 ( 3680 PWs) bands (ev): -15.9257 -15.9256 -12.0332 -12.0330 -5.4842 -5.4775 -3.0750 -3.0614 -2.5757 -2.5641 -2.1790 -2.1777 -0.5570 -0.5208 0.2528 0.2601 5.4473 5.4730 5.6050 5.6315 6.0860 6.1060 8.2298 8.2645 k = 0.5437 0.0208 0.0269 ( 3680 PWs) bands (ev): -15.9255 -15.9254 -12.0398 -12.0396 -5.4380 -5.4314 -3.1312 -3.1183 -2.5541 -2.5427 -2.1624 -2.1611 -0.5913 -0.5570 0.2443 0.2510 5.4766 5.4979 5.6414 5.6689 6.1261 6.1445 8.1926 8.2243 k = 0.5393 0.0289 0.0373 ( 3678 PWs) bands (ev): -15.9253 -15.9253 -12.0459 -12.0457 -5.3933 -5.3869 -3.1854 -3.1731 -2.5325 -2.5214 -2.1470 -2.1459 -0.6243 -0.5924 0.2363 0.2425 5.5031 5.5207 5.6767 5.7040 6.1644 6.1809 8.1581 8.1867 k = 0.5350 0.0370 0.0477 ( 3680 PWs) bands (ev): -15.9252 -15.9252 -12.0514 -12.0513 -5.3506 -5.3444 -3.2367 -3.2253 -2.5113 -2.5007 -2.1330 -2.1319 -0.6556 -0.6262 0.2290 0.2347 5.5270 5.5415 5.7101 5.7363 6.2004 6.2149 8.1265 8.1520 k = 0.5306 0.0451 0.0581 ( 3680 PWs) bands (ev): -15.9251 -15.9250 -12.0564 -12.0562 -5.3105 -5.3047 -3.2844 -3.2740 -2.4910 -2.4811 -2.1203 -2.1193 -0.6845 -0.6581 0.2225 0.2276 5.5482 5.5602 5.7411 5.7652 6.2336 6.2462 8.0981 8.1204 k = 0.5262 0.0531 0.0685 ( 3680 PWs) bands (ev): -15.9250 -15.9249 -12.0607 -12.0606 -5.2737 -5.2684 -3.3279 -3.3186 -2.4721 -2.4631 -2.1092 -2.1083 -0.7107 -0.6874 0.2168 0.2212 5.5669 5.5768 5.7692 5.7906 6.2637 6.2743 8.0730 8.0921 k = 0.5219 0.0612 0.0789 ( 3682 PWs) bands (ev): -15.9249 -15.9248 -12.0644 -12.0643 -5.2407 -5.2360 -3.3663 -3.3582 -2.4550 -2.4471 -2.0996 -2.0988 -0.7336 -0.7136 0.2119 0.2156 5.5831 5.5910 5.7938 5.8121 6.2902 6.2989 8.0514 8.0673 k = 0.5175 0.0693 0.0893 ( 3686 PWs) bands (ev): -15.9248 -15.9248 -12.0674 -12.0673 -5.2124 -5.2084 -3.3988 -3.3922 -2.4402 -2.4336 -2.0916 -2.0910 -0.7526 -0.7363 0.2080 0.2109 5.5965 5.6027 5.8146 5.8296 6.3127 6.3195 8.0336 8.0463 k = 0.5131 0.0774 0.0998 ( 3687 PWs) bands (ev): -15.9247 -15.9247 -12.0698 -12.0697 -5.1893 -5.1862 -3.4249 -3.4197 -2.4280 -2.4228 -2.0854 -2.0849 -0.7675 -0.7550 0.2049 0.2072 5.6073 5.6118 5.8316 5.8430 6.3308 6.3358 8.0198 8.0293 k = 0.5087 0.0855 0.1102 ( 3676 PWs) bands (ev): -15.9247 -15.9247 -12.0715 -12.0715 -5.1721 -5.1700 -3.4437 -3.4402 -2.4187 -2.4152 -2.0808 -2.0805 -0.7777 -0.7693 0.2028 0.2043 5.6152 5.6182 5.8443 5.8520 6.3442 6.3475 8.0102 8.0166 k = 0.5044 0.0935 0.1206 ( 3680 PWs) bands (ev): -15.9246 -15.9246 -12.0725 -12.0725 -5.1614 -5.1603 -3.4549 -3.4531 -2.4126 -2.4108 -2.0781 -2.0779 -0.7831 -0.7789 0.2017 0.2025 5.6203 5.6218 5.8528 5.8567 6.3527 6.3543 8.0051 8.0082 k = 0.5000 0.1016 0.1310 ( 3684 PWs) bands (ev): -15.9246 -15.9246 -12.0729 -12.0729 -5.1574 -5.1574 -3.4580 -3.4580 -2.4100 -2.4100 -2.0771 -2.0771 -0.7835 -0.7835 0.2016 0.2016 5.6225 5.6225 5.8569 5.8569 6.3561 6.3561 8.0044 8.0044 k = 0.5000 0.1016 0.1310 ( 3684 PWs) bands (ev): -15.9246 -15.9246 -12.0729 -12.0729 -5.1574 -5.1574 -3.4580 -3.4580 -2.4100 -2.4100 -2.0771 -2.0771 -0.7835 -0.7835 0.2016 0.2016 5.6225 5.6225 5.8569 5.8569 6.3561 6.3561 8.0044 8.0044 k = 0.5000 0.0905 0.1396 ( 3682 PWs) bands (ev): -15.9246 -15.9246 -12.0727 -12.0726 -5.1576 -5.1572 -3.4583 -3.4580 -2.4119 -2.4089 -2.0800 -2.0760 -0.7837 -0.7827 0.1997 0.2020 5.6219 5.6245 5.8548 5.8583 6.3559 6.3570 8.0045 8.0089 k = 0.5000 0.0794 0.1482 ( 3678 PWs) bands (ev): -15.9245 -15.9245 -12.0722 -12.0720 -5.1579 -5.1570 -3.4587 -3.4582 -2.4146 -2.4087 -2.0846 -2.0766 -0.7832 -0.7813 0.1962 0.2009 5.6225 5.6277 5.8518 5.8588 6.3565 6.3587 8.0092 8.0181 k = 0.5000 0.0683 0.1568 ( 3678 PWs) bands (ev): -15.9244 -15.9243 -12.0714 -12.0711 -5.1582 -5.1569 -3.4594 -3.4586 -2.4180 -2.4092 -2.0909 -2.0790 -0.7821 -0.7793 0.1913 0.1983 5.6242 5.6321 5.8482 5.8587 6.3578 6.3611 8.0187 8.0319 k = 0.5000 0.0572 0.1654 ( 3682 PWs) bands (ev): -15.9241 -15.9241 -12.0702 -12.0698 -5.1586 -5.1568 -3.4603 -3.4592 -2.4223 -2.4106 -2.0988 -2.0831 -0.7805 -0.7768 0.1849 0.1941 5.6269 5.6377 5.8439 5.8580 6.3597 6.3641 8.0327 8.0503 k = 0.5000 0.0462 0.1740 ( 3678 PWs) bands (ev): -15.9239 -15.9239 -12.0687 -12.0682 -5.1590 -5.1568 -3.4614 -3.4600 -2.4272 -2.4127 -2.1083 -2.0888 -0.7784 -0.7738 0.1771 0.1884 5.6305 5.6441 5.8392 5.8570 6.3624 6.3679 8.0513 8.0732 k = 0.5000 0.0351 0.1826 ( 3674 PWs) bands (ev): -15.9235 -15.9235 -12.0668 -12.0662 -5.1594 -5.1568 -3.4627 -3.4611 -2.4329 -2.4155 -2.1192 -2.0960 -0.7760 -0.7706 0.1678 0.1811 5.6345 5.6512 5.8345 5.8560 6.3657 6.3723 8.0743 8.1004 k = 0.5000 0.0240 0.1912 ( 3676 PWs) bands (ev): -15.9232 -15.9231 -12.0646 -12.0639 -5.1599 -5.1569 -3.4642 -3.4623 -2.4391 -2.4191 -2.1313 -2.1047 -0.7733 -0.7672 0.1572 0.1723 5.6388 5.6584 5.8301 5.8553 6.3696 6.3773 8.1016 8.1318 k = 0.5000 0.0129 0.1998 ( 3664 PWs) bands (ev): -15.9227 -15.9227 -12.0620 -12.0613 -5.1604 -5.1571 -3.4659 -3.4637 -2.4459 -2.4232 -2.1446 -2.1146 -0.7706 -0.7637 0.1451 0.1618 5.6427 5.6652 5.8268 5.8554 6.3740 6.3827 8.1329 8.1669 k = 0.5000 0.0018 0.2084 ( 3664 PWs) bands (ev): -15.9222 -15.9222 -12.0592 -12.0584 -5.1609 -5.1572 -3.4677 -3.4652 -2.4531 -2.4280 -2.1590 -2.1258 -0.7679 -0.7603 0.1316 0.1498 5.6459 5.6707 5.8254 5.8568 6.3788 6.3886 8.1676 8.2054 k = 0.5000-0.0093 0.2170 ( 3666 PWs) bands (ev): -15.9217 -15.9216 -12.0561 -12.0552 -5.1615 -5.1575 -3.4697 -3.4669 -2.4608 -2.4333 -2.1742 -2.1380 -0.7653 -0.7572 0.1168 0.1362 5.6477 5.6739 5.8268 5.8601 6.3841 6.3949 8.2050 8.2462 k = 0.5000-0.0204 0.2256 ( 3672 PWs) bands (ev): -15.9211 -15.9210 -12.0526 -12.0517 -5.1621 -5.1578 -3.4718 -3.4688 -2.4688 -2.4390 -2.1902 -2.1511 -0.7631 -0.7545 0.1006 0.1211 5.6477 5.6742 5.8319 5.8658 6.3898 6.4014 8.2439 8.2878 k = 0.5000-0.0315 0.2342 ( 3672 PWs) bands (ev): -15.9204 -15.9204 -12.0489 -12.0479 -5.1627 -5.1581 -3.4740 -3.4707 -2.4770 -2.4451 -2.2067 -2.1651 -0.7614 -0.7524 0.0832 0.1045 5.6456 5.6710 5.8409 5.8742 6.3958 6.4082 8.2822 8.3276 k = 0.5000-0.0426 0.2428 ( 3674 PWs) bands (ev): -15.9198 -15.9197 -12.0450 -12.0439 -5.1634 -5.1586 -3.4763 -3.4727 -2.4854 -2.4515 -2.2237 -2.1796 -0.7603 -0.7509 0.0645 0.0864 5.6412 5.6646 5.8538 5.8855 6.4020 6.4152 8.3171 8.3617 k = 0.5000-0.0537 0.2515 ( 3680 PWs) bands (ev): -15.9190 -15.9190 -12.0408 -12.0397 -5.1641 -5.1590 -3.4786 -3.4749 -2.4939 -2.4581 -2.2409 -2.1948 -0.7600 -0.7503 0.0446 0.0669 5.6346 5.6555 5.8700 5.8996 6.4084 6.4222 8.3451 8.3857 k = 0.5000-0.0648 0.2601 ( 3684 PWs) bands (ev): -15.9183 -15.9182 -12.0364 -12.0352 -5.1648 -5.1596 -3.4810 -3.4771 -2.5024 -2.4649 -2.2583 -2.2103 -0.7605 -0.7505 0.0236 0.0461 5.6259 5.6442 5.8891 5.9162 6.4151 6.4293 8.3637 8.3972 k = 0.5000-0.0759 0.2687 ( 3684 PWs) bands (ev): -15.9175 -15.9174 -12.0318 -12.0306 -5.1656 -5.1602 -3.4835 -3.4793 -2.5108 -2.4719 -2.2758 -2.2260 -0.7619 -0.7518 0.0016 0.0239 5.6155 5.6312 5.9103 5.9353 6.4218 6.4365 8.3728 8.3981 k = 0.5000-0.0869 0.2773 ( 3672 PWs) bands (ev): -15.9167 -15.9166 -12.0271 -12.0258 -5.1664 -5.1609 -3.4860 -3.4816 -2.5190 -2.4788 -2.2931 -2.2419 -0.7644 -0.7542 -0.0215 0.0006 5.6037 5.6170 5.9334 5.9563 6.4286 6.4435 8.3748 8.3925 k = 0.5000-0.0980 0.2859 ( 3668 PWs) bands (ev): -15.9159 -15.9158 -12.0221 -12.0208 -5.1672 -5.1616 -3.4885 -3.4839 -2.5270 -2.4857 -2.3102 -2.2579 -0.7681 -0.7578 -0.0455 -0.0239 5.5907 5.6019 5.9579 5.9791 6.4354 6.4506 8.3727 8.3841 k = 0.5000-0.1091 0.2945 ( 3662 PWs) bands (ev): -15.9150 -15.9149 -12.0171 -12.0157 -5.1681 -5.1624 -3.4909 -3.4862 -2.5347 -2.4925 -2.3269 -2.2739 -0.7730 -0.7626 -0.0702 -0.0493 5.5767 5.5862 5.9837 6.0033 6.4423 6.4575 8.3692 8.3755 k = 0.5000-0.1202 0.3031 ( 3668 PWs) bands (ev): -15.9141 -15.9141 -12.0119 -12.0105 -5.1690 -5.1632 -3.4934 -3.4885 -2.5421 -2.4992 -2.3433 -2.2897 -0.7791 -0.7686 -0.0957 -0.0757 5.5621 5.5700 6.0103 6.0286 6.4491 6.4642 8.3661 8.3682 k = 0.5000-0.1313 0.3117 ( 3664 PWs) bands (ev): -15.9132 -15.9132 -12.0067 -12.0052 -5.1699 -5.1641 -3.4958 -3.4908 -2.5490 -2.5056 -2.3591 -2.3052 -0.7865 -0.7758 -0.1218 -0.1028 5.5470 5.5535 6.0377 6.0549 6.4559 6.4708 8.3632 8.3644 k = 0.5000-0.1424 0.3203 ( 3672 PWs) bands (ev): -15.9123 -15.9123 -12.0013 -11.9999 -5.1709 -5.1651 -3.4981 -3.4930 -2.5555 -2.5119 -2.3742 -2.3205 -0.7951 -0.7843 -0.1484 -0.1305 5.5315 5.5369 6.0656 6.0818 6.4625 6.4773 8.3610 8.3649 k = 0.5000-0.1535 0.3289 ( 3670 PWs) bands (ev): -15.9114 -15.9114 -11.9960 -11.9945 -5.1718 -5.1661 -3.5004 -3.4952 -2.5614 -2.5179 -2.3887 -2.3353 -0.8050 -0.7940 -0.1754 -0.1587 5.5158 5.5202 6.0939 6.1093 6.4691 6.4835 8.3620 8.3680 k = 0.5000-0.1646 0.3375 ( 3678 PWs) bands (ev): -15.9106 -15.9105 -11.9906 -11.9892 -5.1728 -5.1672 -3.5026 -3.4974 -2.5668 -2.5237 -2.4023 -2.3498 -0.8162 -0.8048 -0.2026 -0.1873 5.5001 5.5037 6.1223 6.1370 6.4756 6.4895 8.3661 8.3739 k = 0.5000-0.1757 0.3461 ( 3680 PWs) bands (ev): -15.9097 -15.9096 -11.9853 -11.9838 -5.1738 -5.1683 -3.5047 -3.4995 -2.5715 -2.5291 -2.4151 -2.3637 -0.8285 -0.8168 -0.2299 -0.2160 5.4844 5.4874 6.1509 6.1649 6.4819 6.4954 8.3736 8.3827 k = 0.5000-0.1868 0.3547 ( 3686 PWs) bands (ev): -15.9088 -15.9087 -11.9800 -11.9785 -5.1748 -5.1694 -3.5068 -3.5015 -2.5757 -2.5343 -2.4269 -2.3771 -0.8418 -0.8298 -0.2572 -0.2447 5.4690 5.4714 6.1793 6.1926 6.4880 6.5010 8.3841 8.3943 k = 0.5000-0.1979 0.3633 ( 3680 PWs) bands (ev): -15.9079 -15.9078 -11.9747 -11.9733 -5.1759 -5.1706 -3.5087 -3.5035 -2.5792 -2.5392 -2.4377 -2.3899 -0.8562 -0.8437 -0.2844 -0.2732 5.4538 5.4558 6.2074 6.2201 6.4941 6.5064 8.3977 8.4086 k = 0.5000-0.2090 0.3719 ( 3680 PWs) bands (ev): -15.9070 -15.9070 -11.9695 -11.9681 -5.1769 -5.1717 -3.5105 -3.5054 -2.5822 -2.5439 -2.4475 -2.4020 -0.8713 -0.8584 -0.3112 -0.3014 5.4390 5.4407 6.2352 6.2472 6.4999 6.5116 8.4141 8.4254 k = 0.5000-0.2200 0.3805 ( 3680 PWs) bands (ev): -15.9062 -15.9062 -11.9645 -11.9631 -5.1779 -5.1729 -3.5123 -3.5072 -2.5845 -2.5483 -2.4561 -2.4134 -0.8872 -0.8739 -0.3376 -0.3292 5.4247 5.4260 6.2623 6.2737 6.5056 6.5167 8.4329 8.4445 k = 0.5000-0.2311 0.3891 ( 3688 PWs) bands (ev): -15.9054 -15.9054 -11.9596 -11.9582 -5.1789 -5.1742 -3.5139 -3.5089 -2.5863 -2.5525 -2.4637 -2.4242 -0.9036 -0.8900 -0.3635 -0.3563 5.4109 5.4120 6.2888 6.2994 6.5112 6.5215 8.4540 8.4656 k = 0.5000-0.2422 0.3977 ( 3694 PWs) bands (ev): -15.9046 -15.9046 -11.9548 -11.9535 -5.1799 -5.1754 -3.5154 -3.5106 -2.5875 -2.5565 -2.4702 -2.4342 -0.9203 -0.9065 -0.3886 -0.3826 5.3977 5.3986 6.3143 6.3242 6.5167 6.5262 8.4769 8.4884 k = 0.5000-0.2533 0.4063 ( 3694 PWs) bands (ev): -15.9039 -15.9038 -11.9502 -11.9490 -5.1808 -5.1766 -3.5168 -3.5122 -2.5882 -2.5603 -2.4757 -2.4434 -0.9372 -0.9233 -0.4129 -0.4079 5.3851 5.3859 6.3387 6.3479 6.5221 6.5308 8.5013 8.5124 k = 0.5000-0.2644 0.4149 ( 3698 PWs) bands (ev): -15.9032 -15.9031 -11.9458 -11.9447 -5.1818 -5.1777 -3.5181 -3.5137 -2.5886 -2.5638 -2.4802 -2.4519 -0.9541 -0.9402 -0.4362 -0.4322 5.3732 5.3739 6.3620 6.3704 6.5274 6.5352 8.5267 8.5375 k = 0.5000-0.2755 0.4235 ( 3702 PWs) bands (ev): -15.9025 -15.9024 -11.9417 -11.9406 -5.1826 -5.1789 -3.5193 -3.5151 -2.5886 -2.5671 -2.4837 -2.4595 -0.9707 -0.9570 -0.4584 -0.4552 5.3621 5.3626 6.3838 6.3914 6.5327 6.5397 8.5528 8.5630 k = 0.5000-0.2866 0.4321 ( 3698 PWs) bands (ev): -15.9019 -15.9018 -11.9378 -11.9368 -5.1835 -5.1800 -3.5204 -3.5164 -2.5883 -2.5701 -2.4865 -2.4663 -0.9870 -0.9736 -0.4794 -0.4769 5.3517 5.3522 6.4041 6.4108 6.5380 6.5441 8.5791 8.5886 k = 0.5000-0.2977 0.4407 ( 3696 PWs) bands (ev): -15.9013 -15.9012 -11.9342 -11.9332 -5.1842 -5.1811 -3.5213 -3.5177 -2.5879 -2.5728 -2.4886 -2.4723 -1.0025 -0.9897 -0.4990 -0.4971 5.3422 5.3426 6.4227 6.4284 6.5434 6.5485 8.6051 8.6139 k = 0.5000-0.3088 0.4493 ( 3696 PWs) bands (ev): -15.9007 -15.9007 -11.9308 -11.9299 -5.1850 -5.1821 -3.5222 -3.5188 -2.5874 -2.5752 -2.4901 -2.4774 -1.0173 -1.0051 -0.5171 -0.5158 5.3335 5.3339 6.4393 6.4441 6.5489 6.5531 8.6304 8.6385 k = 0.5000-0.3199 0.4579 ( 3706 PWs) bands (ev): -15.9002 -15.9002 -11.9278 -11.9270 -5.1856 -5.1830 -3.5229 -3.5199 -2.5869 -2.5772 -2.4911 -2.4817 -1.0310 -1.0197 -0.5337 -0.5327 5.3256 5.3260 6.4539 6.4578 6.5545 6.5577 8.6545 8.6618 k = 0.5000-0.3310 0.4665 ( 3698 PWs) bands (ev): -15.8998 -15.8998 -11.9250 -11.9243 -5.1862 -5.1839 -3.5236 -3.5209 -2.5865 -2.5789 -2.4918 -2.4852 -1.0435 -1.0331 -0.5485 -0.5479 5.3187 5.3190 6.4664 6.4694 6.5602 6.5625 8.6771 8.6835 k = 0.5000-0.3421 0.4751 ( 3694 PWs) bands (ev): -15.8994 -15.8994 -11.9226 -11.9220 -5.1866 -5.1847 -3.5241 -3.5217 -2.5862 -2.5803 -2.4922 -2.4879 -1.0546 -1.0454 -0.5616 -0.5612 5.3126 5.3129 6.4768 6.4790 6.5657 6.5673 8.6976 8.7032 k = 0.5000-0.3531 0.4838 ( 3684 PWs) bands (ev): -15.8991 -15.8991 -11.9205 -11.9200 -5.1870 -5.1854 -3.5245 -3.5225 -2.5860 -2.5814 -2.4925 -2.4899 -1.0641 -1.0562 -0.5728 -0.5726 5.3075 5.3077 6.4852 6.4868 6.5709 6.5719 8.7158 8.7205 k = 0.5000-0.3642 0.4924 ( 3680 PWs) bands (ev): -15.8988 -15.8988 -11.9188 -11.9184 -5.1873 -5.1860 -3.5248 -3.5232 -2.5859 -2.5822 -2.4927 -2.4913 -1.0720 -1.0655 -0.5821 -0.5819 5.3033 5.3035 6.4917 6.4928 6.5756 6.5761 8.7312 8.7350 k = 0.5000-0.3753 0.5010 ( 3680 PWs) bands (ev): -15.8986 -15.8986 -11.9175 -11.9172 -5.1875 -5.1865 -3.5250 -3.5238 -2.5857 -2.5830 -2.4928 -2.4922 -1.0780 -1.0730 -0.5893 -0.5893 5.3000 5.3001 6.4965 6.4972 6.5796 6.5798 8.7437 8.7465 k = 0.5000-0.3864 0.5096 ( 3682 PWs) bands (ev): -15.8984 -15.8984 -11.9165 -11.9163 -5.1876 -5.1870 -3.5250 -3.5242 -2.5855 -2.5836 -2.4930 -2.4928 -1.0821 -1.0788 -0.5946 -0.5946 5.2976 5.2977 6.4997 6.5002 6.5825 6.5826 8.7529 8.7548 k = 0.5000-0.3975 0.5182 ( 3674 PWs) bands (ev): -15.8984 -15.8983 -11.9159 -11.9158 -5.1876 -5.1873 -3.5250 -3.5246 -2.5851 -2.5842 -2.4931 -2.4930 -1.0843 -1.0826 -0.5978 -0.5977 5.2962 5.2963 6.5017 6.5019 6.5844 6.5844 8.7586 8.7596 k = 0.5000-0.4086 0.5268 ( 3674 PWs) bands (ev): -15.8983 -15.8983 -11.9156 -11.9156 -5.1875 -5.1875 -3.5249 -3.5249 -2.5847 -2.5847 -2.4931 -2.4931 -1.0844 -1.0844 -0.5988 -0.5988 5.2958 5.2958 6.5024 6.5024 6.5850 6.5850 8.7604 8.7604 Writing output data file CIN.save init_run : 3.81s CPU 11.56s WALL ( 1 calls) electrons : 162.37s CPU 166.05s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.08s WALL ( 1 calls) potinit : 0.30s CPU 1.90s WALL ( 1 calls) Called by electrons: c_bands : 162.34s CPU 165.79s WALL ( 1 calls) v_of_rho : 0.06s CPU 1.03s WALL ( 1 calls) v_h : 0.02s CPU 0.03s WALL ( 1 calls) v_xc : 0.04s CPU 0.61s WALL ( 1 calls) newd : 0.14s CPU 0.36s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.07s WALL ( 365 calls) cegterg : 124.20s CPU 125.05s WALL ( 595 calls) Called by sum_band: Called by *egterg: h_psi : 71.27s CPU 75.23s WALL ( 10032 calls) s_psi : 1.06s CPU 1.89s WALL ( 10032 calls) g_psi : 0.13s CPU 0.29s WALL ( 9072 calls) cdiaghg : 33.12s CPU 31.34s WALL ( 9437 calls) cegterg:over : 10.70s CPU 9.22s WALL ( 9072 calls) cegterg:upda : 0.89s CPU 2.33s WALL ( 9072 calls) cegterg:last : 1.12s CPU 1.72s WALL ( 1638 calls) Called by h_psi: h_psi:vloc : 63.63s CPU 67.76s WALL ( 10032 calls) h_psi:vnl : 7.59s CPU 7.26s WALL ( 10032 calls) add_vuspsi : 0.70s CPU 1.97s WALL ( 10032 calls) General routines calbec : 6.87s CPU 5.17s WALL ( 10032 calls) fft : 0.36s CPU 1.28s WALL ( 19 calls) ffts : 0.02s CPU 0.47s WALL ( 4 calls) fftw : 60.50s CPU 63.62s WALL ( 466012 calls) interpolate : 0.02s CPU 0.47s WALL ( 4 calls) davcio : 0.04s CPU 1.16s WALL ( 730 calls) Parallel routines fft_scatter : 43.65s CPU 46.13s WALL ( 466035 calls) PWSCF : 3m18.02s CPU 4m45.97s WALL This run was terminated on: 22:31:27 7Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=