Program PWSCF v.5.4.0 starts on 10Feb2017 at 22: 8:48 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./B5H9.save/ file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 69 39 11 2551 1074 168 Max 70 40 12 2556 1105 171 Sum 2515 1421 409 91941 39253 6091 bravais-lattice index = 14 lattice parameter (alat) = 10.8341 a.u. unit-cell volume = 930.6253 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 325.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.834065 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.220150 celldm(5)= -0.220150 celldm(6)= -0.559699 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.559699 0.828696 0.000000 ) a(3) = ( -0.220150 -0.414348 0.883091 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.675398 0.566193 ) b(2) = ( 0.000000 1.206715 0.566193 ) b(3) = ( 0.000000 0.000000 1.132386 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) B 3.00 10.81100 B( 1.00) 2 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E s 2 inv. 180 deg rotation - cart. axis [0,0,1] -s -2 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 292 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034247 k( 2) = ( 0.0000000 0.0000000 0.0176935), wk = 0.0034247 k( 3) = ( 0.0000000 0.0000000 0.0353871), wk = 0.0034247 k( 4) = ( 0.0000000 0.0000000 0.0530806), wk = 0.0034247 k( 5) = ( 0.0000000 0.0000000 0.0707741), wk = 0.0034247 k( 6) = ( 0.0000000 0.0000000 0.0884677), wk = 0.0034247 k( 7) = ( 0.0000000 0.0000000 0.1061612), wk = 0.0034247 k( 8) = ( 0.0000000 0.0000000 0.1238547), wk = 0.0034247 k( 9) = ( 0.0000000 0.0000000 0.1415483), wk = 0.0034247 k( 10) = ( 0.0000000 0.0000000 0.1592418), wk = 0.0034247 k( 11) = ( 0.0000000 0.0000000 0.1769353), wk = 0.0034247 k( 12) = ( 0.0000000 0.0000000 0.1946289), wk = 0.0034247 k( 13) = ( 0.0000000 0.0000000 0.2123224), wk = 0.0034247 k( 14) = ( 0.0000000 0.0000000 0.2300159), wk = 0.0034247 k( 15) = ( 0.0000000 0.0000000 0.2477095), wk = 0.0034247 k( 16) = ( 0.0000000 0.0000000 0.2654030), wk = 0.0034247 k( 17) = ( 0.0000000 0.0000000 0.2830965), wk = 0.0034247 k( 18) = ( 0.0000000 0.0000000 0.3007901), wk = 0.0034247 k( 19) = ( 0.0000000 0.0000000 0.3184836), wk = 0.0034247 k( 20) = ( 0.0000000 0.0000000 0.3361771), wk = 0.0034247 k( 21) = ( 0.0000000 0.0000000 0.3538707), wk = 0.0034247 k( 22) = ( 0.0000000 0.0000000 0.3715642), wk = 0.0034247 k( 23) = ( 0.0000000 0.0000000 0.3892577), wk = 0.0034247 k( 24) = ( 0.0000000 0.0000000 0.4069513), wk = 0.0034247 k( 25) = ( 0.0000000 0.0000000 0.4246448), wk = 0.0034247 k( 26) = ( 0.0000000 0.0000000 0.4423384), wk = 0.0034247 k( 27) = ( 0.0000000 0.0000000 0.4600319), wk = 0.0034247 k( 28) = ( 0.0000000 0.0000000 0.4777254), wk = 0.0034247 k( 29) = ( 0.0000000 0.0000000 0.4954190), wk = 0.0034247 k( 30) = ( 0.0000000 0.0000000 0.5131125), wk = 0.0034247 k( 31) = ( 0.0000000 0.0000000 0.5308060), wk = 0.0034247 k( 32) = ( 0.0000000 0.0000000 0.5484996), wk = 0.0034247 k( 33) = ( 0.0000000 0.0000000 0.5661931), wk = 0.0034247 k( 34) = ( 0.0000000 0.0000000 0.5661931), wk = 0.0034247 k( 35) = ( -0.0156250 0.0083018 0.5661931), wk = 0.0034247 k( 36) = ( -0.0312500 0.0166037 0.5661931), wk = 0.0034247 k( 37) = ( -0.0468750 0.0249055 0.5661931), wk = 0.0034247 k( 38) = ( -0.0625000 0.0332074 0.5661931), wk = 0.0034247 k( 39) = ( -0.0781250 0.0415092 0.5661931), wk = 0.0034247 k( 40) = ( -0.0937500 0.0498110 0.5661931), wk = 0.0034247 k( 41) = ( -0.1093750 0.0581129 0.5661931), wk = 0.0034247 k( 42) = ( -0.1250000 0.0664147 0.5661931), wk = 0.0034247 k( 43) = ( -0.1406250 0.0747165 0.5661931), wk = 0.0034247 k( 44) = ( -0.1562500 0.0830184 0.5661931), wk = 0.0034247 k( 45) = ( -0.1718750 0.0913202 0.5661931), wk = 0.0034247 k( 46) = ( -0.1875000 0.0996221 0.5661931), wk = 0.0034247 k( 47) = ( -0.2031250 0.1079239 0.5661931), wk = 0.0034247 k( 48) = ( -0.2187500 0.1162257 0.5661931), wk = 0.0034247 k( 49) = ( -0.2343750 0.1245276 0.5661931), wk = 0.0034247 k( 50) = ( -0.2500000 0.1328294 0.5661931), wk = 0.0034247 k( 51) = ( -0.2656250 0.1411313 0.5661931), wk = 0.0034247 k( 52) = ( -0.2812500 0.1494331 0.5661931), wk = 0.0034247 k( 53) = ( -0.2968750 0.1577349 0.5661931), wk = 0.0034247 k( 54) = ( -0.3125000 0.1660368 0.5661931), wk = 0.0034247 k( 55) = ( -0.3281250 0.1743386 0.5661931), wk = 0.0034247 k( 56) = ( -0.3437500 0.1826404 0.5661931), wk = 0.0034247 k( 57) = ( -0.3593750 0.1909423 0.5661931), wk = 0.0034247 k( 58) = ( -0.3750000 0.1992441 0.5661931), wk = 0.0034247 k( 59) = ( -0.3906250 0.2075460 0.5661931), wk = 0.0034247 k( 60) = ( -0.4062500 0.2158478 0.5661931), wk = 0.0034247 k( 61) = ( -0.4218750 0.2241496 0.5661931), wk = 0.0034247 k( 62) = ( -0.4375000 0.2324515 0.5661931), wk = 0.0034247 k( 63) = ( -0.4531250 0.2407533 0.5661931), wk = 0.0034247 k( 64) = ( -0.4687500 0.2490552 0.5661931), wk = 0.0034247 k( 65) = ( -0.4843750 0.2573570 0.5661931), wk = 0.0034247 k( 66) = ( -0.5000000 0.2656588 0.5661931), wk = 0.0034247 k( 67) = ( -0.5000000 0.2656588 0.5661931), wk = 0.0034247 k( 68) = ( -0.4886364 0.2596211 0.5533251), wk = 0.0034247 k( 69) = ( -0.4772727 0.2535834 0.5404570), wk = 0.0034247 k( 70) = ( -0.4659091 0.2475457 0.5275890), wk = 0.0034247 k( 71) = ( -0.4545455 0.2415080 0.5147210), wk = 0.0034247 k( 72) = ( -0.4431818 0.2354703 0.5018530), wk = 0.0034247 k( 73) = ( -0.4318182 0.2294326 0.4889849), wk = 0.0034247 k( 74) = ( -0.4204545 0.2233949 0.4761169), wk = 0.0034247 k( 75) = ( -0.4090909 0.2173572 0.4632489), wk = 0.0034247 k( 76) = ( -0.3977273 0.2113195 0.4503809), wk = 0.0034247 k( 77) = ( -0.3863636 0.2052818 0.4375128), wk = 0.0034247 k( 78) = ( -0.3750000 0.1992441 0.4246448), wk = 0.0034247 k( 79) = ( -0.3636364 0.1932064 0.4117768), wk = 0.0034247 k( 80) = ( -0.3522727 0.1871687 0.3989088), wk = 0.0034247 k( 81) = ( -0.3409091 0.1811310 0.3860407), wk = 0.0034247 k( 82) = ( -0.3295455 0.1750933 0.3731727), wk = 0.0034247 k( 83) = ( -0.3181818 0.1690556 0.3603047), wk = 0.0034247 k( 84) = ( -0.3068182 0.1630179 0.3474367), wk = 0.0034247 k( 85) = ( -0.2954545 0.1569802 0.3345686), wk = 0.0034247 k( 86) = ( -0.2840909 0.1509425 0.3217006), wk = 0.0034247 k( 87) = ( -0.2727273 0.1449048 0.3088326), wk = 0.0034247 k( 88) = ( -0.2613636 0.1388671 0.2959646), wk = 0.0034247 k( 89) = ( -0.2500000 0.1328294 0.2830965), wk = 0.0034247 k( 90) = ( -0.2386364 0.1267917 0.2702285), wk = 0.0034247 k( 91) = ( -0.2272727 0.1207540 0.2573605), wk = 0.0034247 k( 92) = ( -0.2159091 0.1147163 0.2444925), wk = 0.0034247 k( 93) = ( -0.2045454 0.1086786 0.2316244), wk = 0.0034247 k( 94) = ( -0.1931818 0.1026409 0.2187564), wk = 0.0034247 k( 95) = ( -0.1818182 0.0966032 0.2058884), wk = 0.0034247 k( 96) = ( -0.1704546 0.0905655 0.1930204), wk = 0.0034247 k( 97) = ( -0.1590909 0.0845278 0.1801523), wk = 0.0034247 k( 98) = ( -0.1477273 0.0784901 0.1672843), wk = 0.0034247 k( 99) = ( -0.1363636 0.0724524 0.1544163), wk = 0.0034247 k( 100) = ( -0.1250000 0.0664147 0.1415483), wk = 0.0034247 k( 101) = ( -0.1136364 0.0603770 0.1286802), wk = 0.0034247 k( 102) = ( -0.1022727 0.0543393 0.1158122), wk = 0.0034247 k( 103) = ( -0.0909091 0.0483016 0.1029442), wk = 0.0034247 k( 104) = ( -0.0795455 0.0422639 0.0900762), wk = 0.0034247 k( 105) = ( -0.0681818 0.0362262 0.0772082), wk = 0.0034247 k( 106) = ( -0.0568182 0.0301885 0.0643401), wk = 0.0034247 k( 107) = ( -0.0454546 0.0241508 0.0514721), wk = 0.0034247 k( 108) = ( -0.0340909 0.0181131 0.0386041), wk = 0.0034247 k( 109) = ( -0.0227273 0.0120754 0.0257360), wk = 0.0034247 k( 110) = ( -0.0113636 0.0060377 0.0128680), wk = 0.0034247 k( 111) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034247 k( 112) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034247 k( 113) = ( 0.0085032 0.0160041 -0.0000000), wk = 0.0034247 k( 114) = ( 0.0170065 0.0320081 -0.0000000), wk = 0.0034247 k( 115) = ( 0.0255097 0.0480122 -0.0000000), wk = 0.0034247 k( 116) = ( 0.0340130 0.0640163 -0.0000000), wk = 0.0034247 k( 117) = ( 0.0425162 0.0800203 -0.0000000), wk = 0.0034247 k( 118) = ( 0.0510195 0.0960244 -0.0000000), wk = 0.0034247 k( 119) = ( 0.0595227 0.1120285 -0.0000000), wk = 0.0034247 k( 120) = ( 0.0680260 0.1280325 -0.0000000), wk = 0.0034247 k( 121) = ( 0.0765292 0.1440366 -0.0000000), wk = 0.0034247 k( 122) = ( 0.0850324 0.1600407 -0.0000000), wk = 0.0034247 k( 123) = ( 0.0935357 0.1760448 -0.0000000), wk = 0.0034247 k( 124) = ( 0.1020389 0.1920488 -0.0000000), wk = 0.0034247 k( 125) = ( 0.1105422 0.2080529 -0.0000000), wk = 0.0034247 k( 126) = ( 0.1190454 0.2240570 -0.0000000), wk = 0.0034247 k( 127) = ( 0.1275487 0.2400610 -0.0000000), wk = 0.0034247 k( 128) = ( 0.1360519 0.2560651 -0.0000000), wk = 0.0034247 k( 129) = ( 0.1445551 0.2720692 -0.0000000), wk = 0.0034247 k( 130) = ( 0.1530584 0.2880732 -0.0000000), wk = 0.0034247 k( 131) = ( 0.1615616 0.3040773 -0.0000000), wk = 0.0034247 k( 132) = ( 0.1700649 0.3200814 -0.0000000), wk = 0.0034247 k( 133) = ( 0.1785681 0.3360854 -0.0000000), wk = 0.0034247 k( 134) = ( 0.1870714 0.3520895 -0.0000000), wk = 0.0034247 k( 135) = ( 0.1955746 0.3680936 -0.0000000), wk = 0.0034247 k( 136) = ( 0.2040779 0.3840976 -0.0000000), wk = 0.0034247 k( 137) = ( 0.2125811 0.4001017 -0.0000000), wk = 0.0034247 k( 138) = ( 0.2210844 0.4161058 -0.0000000), wk = 0.0034247 k( 139) = ( 0.2295876 0.4321098 -0.0000000), wk = 0.0034247 k( 140) = ( 0.2380908 0.4481139 -0.0000000), wk = 0.0034247 k( 141) = ( 0.2465941 0.4641180 -0.0000000), wk = 0.0034247 k( 142) = ( 0.2550973 0.4801220 -0.0000000), wk = 0.0034247 k( 143) = ( 0.2636006 0.4961261 -0.0000000), wk = 0.0034247 k( 144) = ( 0.2721038 0.5121302 -0.0000000), wk = 0.0034247 k( 145) = ( 0.2806071 0.5281343 -0.0000000), wk = 0.0034247 k( 146) = ( 0.2891103 0.5441383 -0.0000000), wk = 0.0034247 k( 147) = ( 0.2976136 0.5601424 -0.0000000), wk = 0.0034247 k( 148) = ( 0.3061168 0.5761465 -0.0000000), wk = 0.0034247 k( 149) = ( 0.3146200 0.5921505 -0.0000000), wk = 0.0034247 k( 150) = ( 0.3231233 0.6081546 -0.0000000), wk = 0.0034247 k( 151) = ( 0.3316265 0.6241587 -0.0000000), wk = 0.0034247 k( 152) = ( 0.3401298 0.6401627 -0.0000000), wk = 0.0034247 k( 153) = ( 0.3486330 0.6561668 -0.0000000), wk = 0.0034247 k( 154) = ( 0.3571362 0.6721709 -0.0000000), wk = 0.0034247 k( 155) = ( 0.3656395 0.6881749 -0.0000000), wk = 0.0034247 k( 156) = ( 0.3741427 0.7041790 -0.0000000), wk = 0.0034247 k( 157) = ( 0.3826460 0.7201831 -0.0000000), wk = 0.0034247 k( 158) = ( 0.3911492 0.7361871 -0.0000000), wk = 0.0034247 k( 159) = ( 0.3911492 0.7361871 -0.0000000), wk = 0.0034247 k( 160) = ( 0.3872284 0.7288077 0.0157276), wk = 0.0034247 k( 161) = ( 0.3833076 0.7214283 0.0314552), wk = 0.0034247 k( 162) = ( 0.3793868 0.7140489 0.0471827), wk = 0.0034247 k( 163) = ( 0.3754660 0.7066695 0.0629103), wk = 0.0034247 k( 164) = ( 0.3715452 0.6992901 0.0786379), wk = 0.0034247 k( 165) = ( 0.3676244 0.6919107 0.0943655), wk = 0.0034247 k( 166) = ( 0.3637035 0.6845313 0.1100931), wk = 0.0034247 k( 167) = ( 0.3597827 0.6771518 0.1258207), wk = 0.0034247 k( 168) = ( 0.3558619 0.6697724 0.1415483), wk = 0.0034247 k( 169) = ( 0.3519411 0.6623930 0.1572759), wk = 0.0034247 k( 170) = ( 0.3480203 0.6550136 0.1730034), wk = 0.0034247 k( 171) = ( 0.3440995 0.6476342 0.1887310), wk = 0.0034247 k( 172) = ( 0.3401787 0.6402548 0.2044586), wk = 0.0034247 k( 173) = ( 0.3362579 0.6328754 0.2201862), wk = 0.0034247 k( 174) = ( 0.3323371 0.6254960 0.2359138), wk = 0.0034247 k( 175) = ( 0.3284162 0.6181165 0.2516414), wk = 0.0034247 k( 176) = ( 0.3244954 0.6107371 0.2673690), wk = 0.0034247 k( 177) = ( 0.3205746 0.6033577 0.2830965), wk = 0.0034247 k( 178) = ( 0.3166538 0.5959783 0.2988241), wk = 0.0034247 k( 179) = ( 0.3127330 0.5885989 0.3145517), wk = 0.0034247 k( 180) = ( 0.3088122 0.5812195 0.3302793), wk = 0.0034247 k( 181) = ( 0.3048914 0.5738401 0.3460069), wk = 0.0034247 k( 182) = ( 0.3009706 0.5664607 0.3617345), wk = 0.0034247 k( 183) = ( 0.2970497 0.5590812 0.3774621), wk = 0.0034247 k( 184) = ( 0.2931289 0.5517018 0.3931896), wk = 0.0034247 k( 185) = ( 0.2892081 0.5443224 0.4089172), wk = 0.0034247 k( 186) = ( 0.2852873 0.5369430 0.4246448), wk = 0.0034247 k( 187) = ( 0.2813665 0.5295636 0.4403724), wk = 0.0034247 k( 188) = ( 0.2774457 0.5221842 0.4561000), wk = 0.0034247 k( 189) = ( 0.2735249 0.5148048 0.4718276), wk = 0.0034247 k( 190) = ( 0.2696041 0.5074254 0.4875552), wk = 0.0034247 k( 191) = ( 0.2656832 0.5000460 0.5032828), wk = 0.0034247 k( 192) = ( 0.2617624 0.4926665 0.5190103), wk = 0.0034247 k( 193) = ( 0.2578416 0.4852871 0.5347379), wk = 0.0034247 k( 194) = ( 0.2539208 0.4779077 0.5504655), wk = 0.0034247 k( 195) = ( 0.2500000 0.4705283 0.5661931), wk = 0.0034247 k( 196) = ( 0.2500000 0.4705283 0.5661931), wk = 0.0034247 k( 197) = ( 0.2386364 0.4765660 0.5533251), wk = 0.0034247 k( 198) = ( 0.2272727 0.4826037 0.5404570), wk = 0.0034247 k( 199) = ( 0.2159091 0.4886414 0.5275890), wk = 0.0034247 k( 200) = ( 0.2045454 0.4946791 0.5147210), wk = 0.0034247 k( 201) = ( 0.1931818 0.5007168 0.5018530), wk = 0.0034247 k( 202) = ( 0.1818182 0.5067545 0.4889849), wk = 0.0034247 k( 203) = ( 0.1704546 0.5127922 0.4761169), wk = 0.0034247 k( 204) = ( 0.1590909 0.5188299 0.4632489), wk = 0.0034247 k( 205) = ( 0.1477273 0.5248676 0.4503809), wk = 0.0034247 k( 206) = ( 0.1363636 0.5309053 0.4375128), wk = 0.0034247 k( 207) = ( 0.1250000 0.5369430 0.4246448), wk = 0.0034247 k( 208) = ( 0.1136364 0.5429807 0.4117768), wk = 0.0034247 k( 209) = ( 0.1022727 0.5490184 0.3989088), wk = 0.0034247 k( 210) = ( 0.0909091 0.5550561 0.3860407), wk = 0.0034247 k( 211) = ( 0.0795455 0.5610938 0.3731727), wk = 0.0034247 k( 212) = ( 0.0681818 0.5671315 0.3603047), wk = 0.0034247 k( 213) = ( 0.0568182 0.5731692 0.3474367), wk = 0.0034247 k( 214) = ( 0.0454546 0.5792069 0.3345686), wk = 0.0034247 k( 215) = ( 0.0340909 0.5852446 0.3217006), wk = 0.0034247 k( 216) = ( 0.0227273 0.5912823 0.3088326), wk = 0.0034247 k( 217) = ( 0.0113636 0.5973200 0.2959646), wk = 0.0034247 k( 218) = ( 0.0000000 0.6033577 0.2830965), wk = 0.0034247 k( 219) = ( 0.0000000 0.6033577 0.2830965), wk = 0.0034247 k( 220) = ( -0.0139696 0.5986138 0.2932071), wk = 0.0034247 k( 221) = ( -0.0279392 0.5938699 0.3033177), wk = 0.0034247 k( 222) = ( -0.0419088 0.5891260 0.3134283), wk = 0.0034247 k( 223) = ( -0.0558785 0.5843821 0.3235389), wk = 0.0034247 k( 224) = ( -0.0698481 0.5796382 0.3336495), wk = 0.0034247 k( 225) = ( -0.0838177 0.5748943 0.3437601), wk = 0.0034247 k( 226) = ( -0.0977873 0.5701504 0.3538707), wk = 0.0034247 k( 227) = ( -0.1117569 0.5654065 0.3639813), wk = 0.0034247 k( 228) = ( -0.1257265 0.5606626 0.3740919), wk = 0.0034247 k( 229) = ( -0.1396961 0.5559186 0.3842024), wk = 0.0034247 k( 230) = ( -0.1536658 0.5511747 0.3943130), wk = 0.0034247 k( 231) = ( -0.1676354 0.5464308 0.4044236), wk = 0.0034247 k( 232) = ( -0.1816050 0.5416869 0.4145342), wk = 0.0034247 k( 233) = ( -0.1955746 0.5369430 0.4246448), wk = 0.0034247 k( 234) = ( -0.2095442 0.5321991 0.4347554), wk = 0.0034247 k( 235) = ( -0.2235138 0.5274552 0.4448660), wk = 0.0034247 k( 236) = ( -0.2374835 0.5227113 0.4549766), wk = 0.0034247 k( 237) = ( -0.2514531 0.5179674 0.4650872), wk = 0.0034247 k( 238) = ( -0.2654227 0.5132235 0.4751978), wk = 0.0034247 k( 239) = ( -0.2793923 0.5084796 0.4853084), wk = 0.0034247 k( 240) = ( -0.2933619 0.5037357 0.4954190), wk = 0.0034247 k( 241) = ( -0.3073315 0.4989917 0.5055295), wk = 0.0034247 k( 242) = ( -0.3213011 0.4942478 0.5156401), wk = 0.0034247 k( 243) = ( -0.3352708 0.4895039 0.5257507), wk = 0.0034247 k( 244) = ( -0.3492404 0.4847600 0.5358613), wk = 0.0034247 k( 245) = ( -0.3632100 0.4800161 0.5459719), wk = 0.0034247 k( 246) = ( -0.3771796 0.4752722 0.5560825), wk = 0.0034247 k( 247) = ( -0.3911492 0.4705283 0.5661931), wk = 0.0034247 k( 248) = ( -0.3911492 0.4705283 0.5661931), wk = 0.0034247 k( 249) = ( -0.3995224 0.4547691 0.5661931), wk = 0.0034247 k( 250) = ( -0.4078955 0.4390099 0.5661931), wk = 0.0034247 k( 251) = ( -0.4162686 0.4232507 0.5661931), wk = 0.0034247 k( 252) = ( -0.4246418 0.4074915 0.5661931), wk = 0.0034247 k( 253) = ( -0.4330149 0.3917324 0.5661931), wk = 0.0034247 k( 254) = ( -0.4413880 0.3759732 0.5661931), wk = 0.0034247 k( 255) = ( -0.4497612 0.3602140 0.5661931), wk = 0.0034247 k( 256) = ( -0.4581343 0.3444548 0.5661931), wk = 0.0034247 k( 257) = ( -0.4665075 0.3286956 0.5661931), wk = 0.0034247 k( 258) = ( -0.4748806 0.3129364 0.5661931), wk = 0.0034247 k( 259) = ( -0.4832537 0.2971772 0.5661931), wk = 0.0034247 k( 260) = ( -0.4916269 0.2814180 0.5661931), wk = 0.0034247 k( 261) = ( -0.5000000 0.2656588 0.5661931), wk = 0.0034247 k( 262) = ( 0.0000000 0.0000000 0.5661931), wk = 0.0034247 k( 263) = ( 0.0083333 0.0156843 0.5661931), wk = 0.0034247 k( 264) = ( 0.0166667 0.0313686 0.5661931), wk = 0.0034247 k( 265) = ( 0.0250000 0.0470528 0.5661931), wk = 0.0034247 k( 266) = ( 0.0333333 0.0627371 0.5661931), wk = 0.0034247 k( 267) = ( 0.0416667 0.0784214 0.5661931), wk = 0.0034247 k( 268) = ( 0.0500000 0.0941057 0.5661931), wk = 0.0034247 k( 269) = ( 0.0583333 0.1097899 0.5661931), wk = 0.0034247 k( 270) = ( 0.0666667 0.1254742 0.5661931), wk = 0.0034247 k( 271) = ( 0.0750000 0.1411585 0.5661931), wk = 0.0034247 k( 272) = ( 0.0833333 0.1568428 0.5661931), wk = 0.0034247 k( 273) = ( 0.0916667 0.1725271 0.5661931), wk = 0.0034247 k( 274) = ( 0.1000000 0.1882113 0.5661931), wk = 0.0034247 k( 275) = ( 0.1083333 0.2038956 0.5661931), wk = 0.0034247 k( 276) = ( 0.1166667 0.2195799 0.5661931), wk = 0.0034247 k( 277) = ( 0.1250000 0.2352642 0.5661931), wk = 0.0034247 k( 278) = ( 0.1333333 0.2509484 0.5661931), wk = 0.0034247 k( 279) = ( 0.1416667 0.2666327 0.5661931), wk = 0.0034247 k( 280) = ( 0.1500000 0.2823170 0.5661931), wk = 0.0034247 k( 281) = ( 0.1583333 0.2980013 0.5661931), wk = 0.0034247 k( 282) = ( 0.1666667 0.3136855 0.5661931), wk = 0.0034247 k( 283) = ( 0.1750000 0.3293698 0.5661931), wk = 0.0034247 k( 284) = ( 0.1833333 0.3450541 0.5661931), wk = 0.0034247 k( 285) = ( 0.1916667 0.3607384 0.5661931), wk = 0.0034247 k( 286) = ( 0.2000000 0.3764226 0.5661931), wk = 0.0034247 k( 287) = ( 0.2083333 0.3921069 0.5661931), wk = 0.0034247 k( 288) = ( 0.2166667 0.4077912 0.5661931), wk = 0.0034247 k( 289) = ( 0.2250000 0.4234755 0.5661931), wk = 0.0034247 k( 290) = ( 0.2333333 0.4391597 0.5661931), wk = 0.0034247 k( 291) = ( 0.2416667 0.4548440 0.5661931), wk = 0.0034247 k( 292) = ( 0.2500000 0.4705283 0.5661931), wk = 0.0034247 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034247 k( 2) = ( 0.0000000 0.0000000 0.0156250), wk = 0.0034247 k( 3) = ( 0.0000000 0.0000000 0.0312500), wk = 0.0034247 k( 4) = ( 0.0000000 0.0000000 0.0468750), wk = 0.0034247 k( 5) = ( 0.0000000 0.0000000 0.0625000), wk = 0.0034247 k( 6) = ( 0.0000000 0.0000000 0.0781250), wk = 0.0034247 k( 7) = ( 0.0000000 0.0000000 0.0937500), wk = 0.0034247 k( 8) = ( 0.0000000 0.0000000 0.1093750), wk = 0.0034247 k( 9) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0034247 k( 10) = ( 0.0000000 0.0000000 0.1406250), wk = 0.0034247 k( 11) = ( 0.0000000 0.0000000 0.1562500), wk = 0.0034247 k( 12) = ( 0.0000000 0.0000000 0.1718750), wk = 0.0034247 k( 13) = ( 0.0000000 0.0000000 0.1875000), wk = 0.0034247 k( 14) = ( 0.0000000 0.0000000 0.2031250), wk = 0.0034247 k( 15) = ( 0.0000000 0.0000000 0.2187500), wk = 0.0034247 k( 16) = ( 0.0000000 0.0000000 0.2343750), wk = 0.0034247 k( 17) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0034247 k( 18) = ( 0.0000000 0.0000000 0.2656250), wk = 0.0034247 k( 19) = ( 0.0000000 0.0000000 0.2812500), wk = 0.0034247 k( 20) = ( 0.0000000 0.0000000 0.2968750), wk = 0.0034247 k( 21) = ( 0.0000000 0.0000000 0.3125000), wk = 0.0034247 k( 22) = ( 0.0000000 0.0000000 0.3281250), wk = 0.0034247 k( 23) = ( 0.0000000 0.0000000 0.3437500), wk = 0.0034247 k( 24) = ( 0.0000000 0.0000000 0.3593750), wk = 0.0034247 k( 25) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0034247 k( 26) = ( 0.0000000 0.0000000 0.3906250), wk = 0.0034247 k( 27) = ( 0.0000000 0.0000000 0.4062500), wk = 0.0034247 k( 28) = ( 0.0000000 0.0000000 0.4218750), wk = 0.0034247 k( 29) = ( 0.0000000 0.0000000 0.4375000), wk = 0.0034247 k( 30) = ( 0.0000000 0.0000000 0.4531250), wk = 0.0034247 k( 31) = ( 0.0000000 0.0000000 0.4687500), wk = 0.0034247 k( 32) = ( 0.0000000 0.0000000 0.4843750), wk = 0.0034247 k( 33) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0034247 k( 34) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0034247 k( 35) = ( -0.0156250 0.0156250 0.5000000), wk = 0.0034247 k( 36) = ( -0.0312500 0.0312500 0.5000000), wk = 0.0034247 k( 37) = ( -0.0468750 0.0468750 0.5000000), wk = 0.0034247 k( 38) = ( -0.0625000 0.0625000 0.5000000), wk = 0.0034247 k( 39) = ( -0.0781250 0.0781250 0.5000000), wk = 0.0034247 k( 40) = ( -0.0937500 0.0937500 0.5000000), wk = 0.0034247 k( 41) = ( -0.1093750 0.1093750 0.5000000), wk = 0.0034247 k( 42) = ( -0.1250000 0.1250000 0.5000000), wk = 0.0034247 k( 43) = ( -0.1406250 0.1406250 0.5000000), wk = 0.0034247 k( 44) = ( -0.1562500 0.1562500 0.5000000), wk = 0.0034247 k( 45) = ( -0.1718750 0.1718750 0.5000000), wk = 0.0034247 k( 46) = ( -0.1875000 0.1875000 0.5000000), wk = 0.0034247 k( 47) = ( -0.2031250 0.2031250 0.5000000), wk = 0.0034247 k( 48) = ( -0.2187500 0.2187500 0.5000000), wk = 0.0034247 k( 49) = ( -0.2343750 0.2343750 0.5000000), wk = 0.0034247 k( 50) = ( -0.2500000 0.2500000 0.5000000), wk = 0.0034247 k( 51) = ( -0.2656250 0.2656250 0.5000000), wk = 0.0034247 k( 52) = ( -0.2812500 0.2812500 0.5000000), wk = 0.0034247 k( 53) = ( -0.2968750 0.2968750 0.5000000), wk = 0.0034247 k( 54) = ( -0.3125000 0.3125000 0.5000000), wk = 0.0034247 k( 55) = ( -0.3281250 0.3281250 0.5000000), wk = 0.0034247 k( 56) = ( -0.3437500 0.3437500 0.5000000), wk = 0.0034247 k( 57) = ( -0.3593750 0.3593750 0.5000000), wk = 0.0034247 k( 58) = ( -0.3750000 0.3750000 0.5000000), wk = 0.0034247 k( 59) = ( -0.3906250 0.3906250 0.5000000), wk = 0.0034247 k( 60) = ( -0.4062500 0.4062500 0.5000000), wk = 0.0034247 k( 61) = ( -0.4218750 0.4218750 0.5000000), wk = 0.0034247 k( 62) = ( -0.4375000 0.4375000 0.5000000), wk = 0.0034247 k( 63) = ( -0.4531250 0.4531250 0.5000000), wk = 0.0034247 k( 64) = ( -0.4687500 0.4687500 0.5000000), wk = 0.0034247 k( 65) = ( -0.4843750 0.4843750 0.5000000), wk = 0.0034247 k( 66) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0034247 k( 67) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0034247 k( 68) = ( -0.4886364 0.4886364 0.4886364), wk = 0.0034247 k( 69) = ( -0.4772727 0.4772727 0.4772727), wk = 0.0034247 k( 70) = ( -0.4659091 0.4659091 0.4659091), wk = 0.0034247 k( 71) = ( -0.4545455 0.4545455 0.4545455), wk = 0.0034247 k( 72) = ( -0.4431818 0.4431818 0.4431818), wk = 0.0034247 k( 73) = ( -0.4318182 0.4318182 0.4318182), wk = 0.0034247 k( 74) = ( -0.4204545 0.4204545 0.4204545), wk = 0.0034247 k( 75) = ( -0.4090909 0.4090909 0.4090909), wk = 0.0034247 k( 76) = ( -0.3977273 0.3977273 0.3977273), wk = 0.0034247 k( 77) = ( -0.3863636 0.3863636 0.3863636), wk = 0.0034247 k( 78) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0034247 k( 79) = ( -0.3636364 0.3636364 0.3636364), wk = 0.0034247 k( 80) = ( -0.3522727 0.3522727 0.3522727), wk = 0.0034247 k( 81) = ( -0.3409091 0.3409091 0.3409091), wk = 0.0034247 k( 82) = ( -0.3295455 0.3295455 0.3295455), wk = 0.0034247 k( 83) = ( -0.3181818 0.3181818 0.3181818), wk = 0.0034247 k( 84) = ( -0.3068182 0.3068182 0.3068182), wk = 0.0034247 k( 85) = ( -0.2954545 0.2954545 0.2954545), wk = 0.0034247 k( 86) = ( -0.2840909 0.2840909 0.2840909), wk = 0.0034247 k( 87) = ( -0.2727273 0.2727273 0.2727273), wk = 0.0034247 k( 88) = ( -0.2613636 0.2613636 0.2613636), wk = 0.0034247 k( 89) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0034247 k( 90) = ( -0.2386364 0.2386364 0.2386364), wk = 0.0034247 k( 91) = ( -0.2272727 0.2272727 0.2272727), wk = 0.0034247 k( 92) = ( -0.2159091 0.2159091 0.2159091), wk = 0.0034247 k( 93) = ( -0.2045454 0.2045454 0.2045454), wk = 0.0034247 k( 94) = ( -0.1931818 0.1931818 0.1931818), wk = 0.0034247 k( 95) = ( -0.1818182 0.1818182 0.1818182), wk = 0.0034247 k( 96) = ( -0.1704546 0.1704546 0.1704546), wk = 0.0034247 k( 97) = ( -0.1590909 0.1590909 0.1590909), wk = 0.0034247 k( 98) = ( -0.1477273 0.1477273 0.1477273), wk = 0.0034247 k( 99) = ( -0.1363636 0.1363636 0.1363636), wk = 0.0034247 k( 100) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0034247 k( 101) = ( -0.1136364 0.1136364 0.1136364), wk = 0.0034247 k( 102) = ( -0.1022727 0.1022727 0.1022727), wk = 0.0034247 k( 103) = ( -0.0909091 0.0909091 0.0909091), wk = 0.0034247 k( 104) = ( -0.0795455 0.0795454 0.0795455), wk = 0.0034247 k( 105) = ( -0.0681818 0.0681818 0.0681818), wk = 0.0034247 k( 106) = ( -0.0568182 0.0568182 0.0568182), wk = 0.0034247 k( 107) = ( -0.0454546 0.0454546 0.0454546), wk = 0.0034247 k( 108) = ( -0.0340909 0.0340909 0.0340909), wk = 0.0034247 k( 109) = ( -0.0227273 0.0227273 0.0227273), wk = 0.0034247 k( 110) = ( -0.0113636 0.0113636 0.0113636), wk = 0.0034247 k( 111) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034247 k( 112) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034247 k( 113) = ( 0.0085032 0.0085032 -0.0085032), wk = 0.0034247 k( 114) = ( 0.0170065 0.0170065 -0.0170065), wk = 0.0034247 k( 115) = ( 0.0255097 0.0255097 -0.0255097), wk = 0.0034247 k( 116) = ( 0.0340130 0.0340130 -0.0340130), wk = 0.0034247 k( 117) = ( 0.0425162 0.0425162 -0.0425162), wk = 0.0034247 k( 118) = ( 0.0510195 0.0510195 -0.0510195), wk = 0.0034247 k( 119) = ( 0.0595227 0.0595227 -0.0595227), wk = 0.0034247 k( 120) = ( 0.0680260 0.0680259 -0.0680259), wk = 0.0034247 k( 121) = ( 0.0765292 0.0765292 -0.0765292), wk = 0.0034247 k( 122) = ( 0.0850324 0.0850324 -0.0850324), wk = 0.0034247 k( 123) = ( 0.0935357 0.0935357 -0.0935357), wk = 0.0034247 k( 124) = ( 0.1020389 0.1020389 -0.1020389), wk = 0.0034247 k( 125) = ( 0.1105422 0.1105422 -0.1105422), wk = 0.0034247 k( 126) = ( 0.1190454 0.1190454 -0.1190454), wk = 0.0034247 k( 127) = ( 0.1275487 0.1275487 -0.1275487), wk = 0.0034247 k( 128) = ( 0.1360519 0.1360519 -0.1360519), wk = 0.0034247 k( 129) = ( 0.1445551 0.1445551 -0.1445551), wk = 0.0034247 k( 130) = ( 0.1530584 0.1530584 -0.1530584), wk = 0.0034247 k( 131) = ( 0.1615616 0.1615616 -0.1615616), wk = 0.0034247 k( 132) = ( 0.1700649 0.1700649 -0.1700649), wk = 0.0034247 k( 133) = ( 0.1785681 0.1785681 -0.1785681), wk = 0.0034247 k( 134) = ( 0.1870714 0.1870714 -0.1870714), wk = 0.0034247 k( 135) = ( 0.1955746 0.1955746 -0.1955746), wk = 0.0034247 k( 136) = ( 0.2040779 0.2040779 -0.2040779), wk = 0.0034247 k( 137) = ( 0.2125811 0.2125811 -0.2125811), wk = 0.0034247 k( 138) = ( 0.2210844 0.2210844 -0.2210844), wk = 0.0034247 k( 139) = ( 0.2295876 0.2295876 -0.2295876), wk = 0.0034247 k( 140) = ( 0.2380908 0.2380908 -0.2380908), wk = 0.0034247 k( 141) = ( 0.2465941 0.2465941 -0.2465941), wk = 0.0034247 k( 142) = ( 0.2550973 0.2550973 -0.2550973), wk = 0.0034247 k( 143) = ( 0.2636006 0.2636006 -0.2636006), wk = 0.0034247 k( 144) = ( 0.2721038 0.2721038 -0.2721038), wk = 0.0034247 k( 145) = ( 0.2806071 0.2806071 -0.2806071), wk = 0.0034247 k( 146) = ( 0.2891103 0.2891103 -0.2891103), wk = 0.0034247 k( 147) = ( 0.2976136 0.2976136 -0.2976136), wk = 0.0034247 k( 148) = ( 0.3061168 0.3061168 -0.3061168), wk = 0.0034247 k( 149) = ( 0.3146200 0.3146200 -0.3146200), wk = 0.0034247 k( 150) = ( 0.3231233 0.3231233 -0.3231233), wk = 0.0034247 k( 151) = ( 0.3316265 0.3316265 -0.3316265), wk = 0.0034247 k( 152) = ( 0.3401298 0.3401298 -0.3401298), wk = 0.0034247 k( 153) = ( 0.3486330 0.3486330 -0.3486330), wk = 0.0034247 k( 154) = ( 0.3571362 0.3571362 -0.3571362), wk = 0.0034247 k( 155) = ( 0.3656395 0.3656395 -0.3656395), wk = 0.0034247 k( 156) = ( 0.3741427 0.3741427 -0.3741427), wk = 0.0034247 k( 157) = ( 0.3826460 0.3826460 -0.3826460), wk = 0.0034247 k( 158) = ( 0.3911492 0.3911492 -0.3911492), wk = 0.0034247 k( 159) = ( 0.3911492 0.3911492 -0.3911492), wk = 0.0034247 k( 160) = ( 0.3872284 0.3872284 -0.3733395), wk = 0.0034247 k( 161) = ( 0.3833076 0.3833076 -0.3555298), wk = 0.0034247 k( 162) = ( 0.3793868 0.3793868 -0.3377201), wk = 0.0034247 k( 163) = ( 0.3754660 0.3754660 -0.3199104), wk = 0.0034247 k( 164) = ( 0.3715452 0.3715452 -0.3021007), wk = 0.0034247 k( 165) = ( 0.3676244 0.3676244 -0.2842910), wk = 0.0034247 k( 166) = ( 0.3637035 0.3637035 -0.2664813), wk = 0.0034247 k( 167) = ( 0.3597827 0.3597827 -0.2486716), wk = 0.0034247 k( 168) = ( 0.3558619 0.3558619 -0.2308619), wk = 0.0034247 k( 169) = ( 0.3519411 0.3519411 -0.2130522), wk = 0.0034247 k( 170) = ( 0.3480203 0.3480203 -0.1952425), wk = 0.0034247 k( 171) = ( 0.3440995 0.3440995 -0.1774328), wk = 0.0034247 k( 172) = ( 0.3401787 0.3401787 -0.1596231), wk = 0.0034247 k( 173) = ( 0.3362579 0.3362579 -0.1418134), wk = 0.0034247 k( 174) = ( 0.3323371 0.3323371 -0.1240037), wk = 0.0034247 k( 175) = ( 0.3284162 0.3284162 -0.1061940), wk = 0.0034247 k( 176) = ( 0.3244954 0.3244954 -0.0883843), wk = 0.0034247 k( 177) = ( 0.3205746 0.3205746 -0.0705746), wk = 0.0034247 k( 178) = ( 0.3166538 0.3166538 -0.0527649), wk = 0.0034247 k( 179) = ( 0.3127330 0.3127330 -0.0349552), wk = 0.0034247 k( 180) = ( 0.3088122 0.3088122 -0.0171455), wk = 0.0034247 k( 181) = ( 0.3048914 0.3048914 0.0006642), wk = 0.0034247 k( 182) = ( 0.3009706 0.3009706 0.0184739), wk = 0.0034247 k( 183) = ( 0.2970497 0.2970497 0.0362836), wk = 0.0034247 k( 184) = ( 0.2931289 0.2931289 0.0540933), wk = 0.0034247 k( 185) = ( 0.2892081 0.2892081 0.0719030), wk = 0.0034247 k( 186) = ( 0.2852873 0.2852873 0.0897127), wk = 0.0034247 k( 187) = ( 0.2813665 0.2813665 0.1075224), wk = 0.0034247 k( 188) = ( 0.2774457 0.2774457 0.1253321), wk = 0.0034247 k( 189) = ( 0.2735249 0.2735249 0.1431418), wk = 0.0034247 k( 190) = ( 0.2696041 0.2696041 0.1609515), wk = 0.0034247 k( 191) = ( 0.2656832 0.2656832 0.1787612), wk = 0.0034247 k( 192) = ( 0.2617624 0.2617624 0.1965709), wk = 0.0034247 k( 193) = ( 0.2578416 0.2578416 0.2143806), wk = 0.0034247 k( 194) = ( 0.2539208 0.2539208 0.2321903), wk = 0.0034247 k( 195) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0034247 k( 196) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0034247 k( 197) = ( 0.2386364 0.2613636 0.2386364), wk = 0.0034247 k( 198) = ( 0.2272727 0.2727273 0.2272727), wk = 0.0034247 k( 199) = ( 0.2159091 0.2840909 0.2159091), wk = 0.0034247 k( 200) = ( 0.2045454 0.2954545 0.2045454), wk = 0.0034247 k( 201) = ( 0.1931818 0.3068182 0.1931818), wk = 0.0034247 k( 202) = ( 0.1818182 0.3181818 0.1818182), wk = 0.0034247 k( 203) = ( 0.1704546 0.3295455 0.1704545), wk = 0.0034247 k( 204) = ( 0.1590909 0.3409091 0.1590909), wk = 0.0034247 k( 205) = ( 0.1477273 0.3522727 0.1477273), wk = 0.0034247 k( 206) = ( 0.1363636 0.3636364 0.1363636), wk = 0.0034247 k( 207) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0034247 k( 208) = ( 0.1136364 0.3863636 0.1136364), wk = 0.0034247 k( 209) = ( 0.1022727 0.3977273 0.1022727), wk = 0.0034247 k( 210) = ( 0.0909091 0.4090909 0.0909091), wk = 0.0034247 k( 211) = ( 0.0795455 0.4204545 0.0795455), wk = 0.0034247 k( 212) = ( 0.0681818 0.4318182 0.0681818), wk = 0.0034247 k( 213) = ( 0.0568182 0.4431818 0.0568182), wk = 0.0034247 k( 214) = ( 0.0454546 0.4545455 0.0454546), wk = 0.0034247 k( 215) = ( 0.0340909 0.4659091 0.0340909), wk = 0.0034247 k( 216) = ( 0.0227273 0.4772727 0.0227273), wk = 0.0034247 k( 217) = ( 0.0113636 0.4886364 0.0113636), wk = 0.0034247 k( 218) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0034247 k( 219) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0034247 k( 220) = ( -0.0139696 0.5038875 0.0139696), wk = 0.0034247 k( 221) = ( -0.0279392 0.5077751 0.0279392), wk = 0.0034247 k( 222) = ( -0.0419088 0.5116626 0.0419089), wk = 0.0034247 k( 223) = ( -0.0558785 0.5155501 0.0558785), wk = 0.0034247 k( 224) = ( -0.0698481 0.5194376 0.0698481), wk = 0.0034247 k( 225) = ( -0.0838177 0.5233252 0.0838177), wk = 0.0034247 k( 226) = ( -0.0977873 0.5272127 0.0977873), wk = 0.0034247 k( 227) = ( -0.1117569 0.5311002 0.1117569), wk = 0.0034247 k( 228) = ( -0.1257265 0.5349877 0.1257265), wk = 0.0034247 k( 229) = ( -0.1396961 0.5388753 0.1396962), wk = 0.0034247 k( 230) = ( -0.1536658 0.5427628 0.1536658), wk = 0.0034247 k( 231) = ( -0.1676354 0.5466503 0.1676354), wk = 0.0034247 k( 232) = ( -0.1816050 0.5505379 0.1816050), wk = 0.0034247 k( 233) = ( -0.1955746 0.5544254 0.1955746), wk = 0.0034247 k( 234) = ( -0.2095442 0.5583129 0.2095442), wk = 0.0034247 k( 235) = ( -0.2235138 0.5622004 0.2235139), wk = 0.0034247 k( 236) = ( -0.2374835 0.5660880 0.2374835), wk = 0.0034247 k( 237) = ( -0.2514531 0.5699755 0.2514531), wk = 0.0034247 k( 238) = ( -0.2654227 0.5738630 0.2654227), wk = 0.0034247 k( 239) = ( -0.2793923 0.5777505 0.2793923), wk = 0.0034247 k( 240) = ( -0.2933619 0.5816381 0.2933619), wk = 0.0034247 k( 241) = ( -0.3073315 0.5855256 0.3073315), wk = 0.0034247 k( 242) = ( -0.3213011 0.5894131 0.3213012), wk = 0.0034247 k( 243) = ( -0.3352708 0.5933007 0.3352708), wk = 0.0034247 k( 244) = ( -0.3492404 0.5971882 0.3492404), wk = 0.0034247 k( 245) = ( -0.3632100 0.6010757 0.3632100), wk = 0.0034247 k( 246) = ( -0.3771796 0.6049632 0.3771796), wk = 0.0034247 k( 247) = ( -0.3911492 0.6088508 0.3911492), wk = 0.0034247 k( 248) = ( -0.3911492 0.6088508 0.3911492), wk = 0.0034247 k( 249) = ( -0.3995224 0.6004776 0.3995224), wk = 0.0034247 k( 250) = ( -0.4078955 0.5921045 0.4078955), wk = 0.0034247 k( 251) = ( -0.4162686 0.5837314 0.4162686), wk = 0.0034247 k( 252) = ( -0.4246418 0.5753582 0.4246418), wk = 0.0034247 k( 253) = ( -0.4330149 0.5669851 0.4330149), wk = 0.0034247 k( 254) = ( -0.4413880 0.5586119 0.4413880), wk = 0.0034247 k( 255) = ( -0.4497612 0.5502388 0.4497612), wk = 0.0034247 k( 256) = ( -0.4581343 0.5418657 0.4581343), wk = 0.0034247 k( 257) = ( -0.4665075 0.5334925 0.4665075), wk = 0.0034247 k( 258) = ( -0.4748806 0.5251194 0.4748806), wk = 0.0034247 k( 259) = ( -0.4832537 0.5167463 0.4832537), wk = 0.0034247 k( 260) = ( -0.4916269 0.5083731 0.4916269), wk = 0.0034247 k( 261) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0034247 k( 262) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0034247 k( 263) = ( 0.0083333 0.0083333 0.4916667), wk = 0.0034247 k( 264) = ( 0.0166667 0.0166667 0.4833333), wk = 0.0034247 k( 265) = ( 0.0250000 0.0250000 0.4750000), wk = 0.0034247 k( 266) = ( 0.0333333 0.0333333 0.4666667), wk = 0.0034247 k( 267) = ( 0.0416667 0.0416667 0.4583333), wk = 0.0034247 k( 268) = ( 0.0500000 0.0500000 0.4500000), wk = 0.0034247 k( 269) = ( 0.0583333 0.0583333 0.4416667), wk = 0.0034247 k( 270) = ( 0.0666667 0.0666667 0.4333333), wk = 0.0034247 k( 271) = ( 0.0750000 0.0750000 0.4250000), wk = 0.0034247 k( 272) = ( 0.0833333 0.0833333 0.4166667), wk = 0.0034247 k( 273) = ( 0.0916667 0.0916667 0.4083333), wk = 0.0034247 k( 274) = ( 0.1000000 0.1000000 0.4000000), wk = 0.0034247 k( 275) = ( 0.1083333 0.1083333 0.3916667), wk = 0.0034247 k( 276) = ( 0.1166667 0.1166667 0.3833333), wk = 0.0034247 k( 277) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0034247 k( 278) = ( 0.1333333 0.1333333 0.3666667), wk = 0.0034247 k( 279) = ( 0.1416667 0.1416667 0.3583333), wk = 0.0034247 k( 280) = ( 0.1500000 0.1500000 0.3500000), wk = 0.0034247 k( 281) = ( 0.1583333 0.1583333 0.3416667), wk = 0.0034247 k( 282) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0034247 k( 283) = ( 0.1750000 0.1750000 0.3250000), wk = 0.0034247 k( 284) = ( 0.1833333 0.1833333 0.3166667), wk = 0.0034247 k( 285) = ( 0.1916667 0.1916667 0.3083333), wk = 0.0034247 k( 286) = ( 0.2000000 0.2000000 0.3000000), wk = 0.0034247 k( 287) = ( 0.2083333 0.2083333 0.2916667), wk = 0.0034247 k( 288) = ( 0.2166667 0.2166667 0.2833333), wk = 0.0034247 k( 289) = ( 0.2250000 0.2250000 0.2750000), wk = 0.0034247 k( 290) = ( 0.2333333 0.2333333 0.2666667), wk = 0.0034247 k( 291) = ( 0.2416667 0.2416667 0.2583333), wk = 0.0034247 k( 292) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0034247 Dense grid: 91941 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 39253 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.14 Mb ( 290, 32) NL pseudopotentials 0.19 Mb ( 145, 88) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2555) G-vector shells 0.01 Mb ( 1162) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.57 Mb ( 290, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.09 Mb ( 88, 2, 32) Check: negative/imaginary core charge= -0.000001 0.000000 The potential is recalculated from file : ./B5H9.save/charge-density.dat Starting wfc are 58 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.4 secs Computing kpt #: 2 total cpu time spent up to now is 1.8 secs Computing kpt #: 3 total cpu time spent up to now is 2.1 secs Computing kpt #: 4 total cpu time spent up to now is 2.5 secs Computing kpt #: 5 total cpu time spent up to now is 2.8 secs Computing kpt #: 6 total cpu time spent up to now is 3.1 secs Computing kpt #: 7 total cpu time spent up to now is 3.5 secs Computing kpt #: 8 total cpu time spent up to now is 3.8 secs Computing kpt #: 9 total cpu time spent up to now is 4.1 secs Computing kpt #: 10 total cpu time spent up to now is 4.5 secs Computing kpt #: 11 total cpu time spent up to now is 4.8 secs Computing kpt #: 12 total cpu time spent up to now is 5.2 secs Computing kpt #: 13 total cpu time spent up to now is 5.5 secs Computing kpt #: 14 total cpu time spent up to now is 5.8 secs Computing kpt #: 15 total cpu time spent up to now is 6.2 secs Computing kpt #: 16 total cpu time spent up to now is 6.7 secs Computing kpt #: 17 total cpu time spent up to now is 7.1 secs Computing kpt #: 18 total cpu time spent up to now is 7.5 secs Computing kpt #: 19 total cpu time spent up to now is 7.9 secs Computing kpt #: 20 total cpu time spent up to now is 8.3 secs Computing kpt #: 21 total cpu time spent up to now is 8.7 secs Computing kpt #: 22 total cpu time spent up to now is 9.0 secs Computing kpt #: 23 total cpu time spent up to now is 9.4 secs Computing kpt #: 24 total cpu time spent up to now is 9.8 secs Computing kpt #: 25 total cpu time spent up to now is 10.2 secs Computing kpt #: 26 total cpu time spent up to now is 10.5 secs Computing kpt #: 27 total cpu time spent up to now is 10.9 secs Computing kpt #: 28 total cpu time spent up to now is 11.2 secs Computing kpt #: 29 total cpu time spent up to now is 11.6 secs Computing kpt #: 30 total cpu time spent up to now is 12.0 secs Computing kpt #: 31 total cpu time spent up to now is 12.4 secs Computing kpt #: 32 total cpu time spent up to now is 12.7 secs Computing kpt #: 33 total cpu time spent up to now is 13.1 secs Computing kpt #: 34 total cpu time spent up to now is 13.4 secs Computing kpt #: 35 total cpu time spent up to now is 13.7 secs Computing kpt #: 36 total cpu time spent up to now is 14.1 secs Computing kpt #: 37 total cpu time spent up to now is 14.5 secs Computing kpt #: 38 total cpu time spent up to now is 14.9 secs Computing kpt #: 39 total cpu time spent up to now is 15.3 secs Computing kpt #: 40 total cpu time spent up to now is 15.6 secs Computing kpt #: 41 total cpu time spent up to now is 15.9 secs Computing kpt #: 42 total cpu time spent up to now is 16.3 secs Computing kpt #: 43 total cpu time spent up to now is 16.7 secs Computing kpt #: 44 total cpu time spent up to now is 17.1 secs Computing kpt #: 45 total cpu time spent up to now is 17.4 secs Computing kpt #: 46 total cpu time spent up to now is 17.9 secs Computing kpt #: 47 total cpu time spent up to now is 18.3 secs Computing kpt #: 48 total cpu time spent up to now is 18.6 secs Computing kpt #: 49 total cpu time spent up to now is 19.0 secs Computing kpt #: 50 total cpu time spent up to now is 19.4 secs Computing kpt #: 51 total cpu time spent up to now is 19.8 secs Computing kpt #: 52 total cpu time spent up to now is 20.1 secs Computing kpt #: 53 total cpu time spent up to now is 20.5 secs Computing kpt #: 54 total cpu time spent up to now is 20.9 secs Computing kpt #: 55 total cpu time spent up to now is 21.3 secs Computing kpt #: 56 total cpu time spent up to now is 21.7 secs Computing kpt #: 57 total cpu time spent up to now is 22.1 secs Computing kpt #: 58 total cpu time spent up to now is 22.5 secs Computing kpt #: 59 total cpu time spent up to now is 22.9 secs Computing kpt #: 60 total cpu time spent up to now is 23.3 secs Computing kpt #: 61 total cpu time spent up to now is 23.7 secs Computing kpt #: 62 total cpu time spent up to now is 24.1 secs Computing kpt #: 63 total cpu time spent up to now is 24.5 secs Computing kpt #: 64 total cpu time spent up to now is 24.9 secs Computing kpt #: 65 total cpu time spent up to now is 25.3 secs Computing kpt #: 66 total cpu time spent up to now is 25.7 secs Computing kpt #: 67 total cpu time spent up to now is 26.0 secs Computing kpt #: 68 total cpu time spent up to now is 26.4 secs Computing kpt #: 69 total cpu time spent up to now is 26.9 secs Computing kpt #: 70 total cpu time spent up to now is 27.2 secs Computing kpt #: 71 total cpu time spent up to now is 27.6 secs Computing kpt #: 72 total cpu time spent up to now is 28.0 secs Computing kpt #: 73 total cpu time spent up to now is 28.5 secs Computing kpt #: 74 total cpu time spent up to now is 28.9 secs Computing kpt #: 75 total cpu time spent up to now is 29.2 secs Computing kpt #: 76 total cpu time spent up to now is 29.6 secs Computing kpt #: 77 total cpu time spent up to now is 30.0 secs Computing kpt #: 78 total cpu time spent up to now is 30.4 secs Computing kpt #: 79 total cpu time spent up to now is 30.9 secs Computing kpt #: 80 total cpu time spent up to now is 31.3 secs Computing kpt #: 81 total cpu time spent up to now is 31.6 secs Computing kpt #: 82 total cpu time spent up to now is 32.0 secs Computing kpt #: 83 total cpu time spent up to now is 32.5 secs Computing kpt #: 84 total cpu time spent up to now is 32.8 secs Computing kpt #: 85 total cpu time spent up to now is 33.3 secs Computing kpt #: 86 total cpu time spent up to now is 33.7 secs Computing kpt #: 87 total cpu time spent up to now is 34.2 secs Computing kpt #: 88 total cpu time spent up to now is 34.6 secs Computing kpt #: 89 total cpu time spent up to now is 35.0 secs Computing kpt #: 90 total cpu time spent up to now is 35.4 secs Computing kpt #: 91 total cpu time spent up to now is 35.9 secs Computing kpt #: 92 total cpu time spent up to now is 36.3 secs Computing kpt #: 93 total cpu time spent up to now is 36.7 secs Computing kpt #: 94 total cpu time spent up to now is 37.2 secs Computing kpt #: 95 total cpu time spent up to now is 37.6 secs Computing kpt #: 96 total cpu time spent up to now is 37.9 secs Computing kpt #: 97 total cpu time spent up to now is 38.3 secs Computing kpt #: 98 total cpu time spent up to now is 38.7 secs Computing kpt #: 99 total cpu time spent up to now is 39.1 secs Computing kpt #: 100 total cpu time spent up to now is 39.5 secs Computing kpt #: 101 total cpu time spent up to now is 39.9 secs Computing kpt #: 102 total cpu time spent up to now is 40.3 secs Computing kpt #: 103 total cpu time spent up to now is 40.6 secs Computing kpt #: 104 total cpu time spent up to now is 40.9 secs Computing kpt #: 105 total cpu time spent up to now is 41.2 secs Computing kpt #: 106 total cpu time spent up to now is 41.7 secs Computing kpt #: 107 total cpu time spent up to now is 42.2 secs Computing kpt #: 108 total cpu time spent up to now is 42.6 secs Computing kpt #: 109 total cpu time spent up to now is 43.1 secs Computing kpt #: 110 total cpu time spent up to now is 43.5 secs Computing kpt #: 111 total cpu time spent up to now is 43.8 secs Computing kpt #: 112 total cpu time spent up to now is 44.2 secs Computing kpt #: 113 total cpu time spent up to now is 44.5 secs Computing kpt #: 114 total cpu time spent up to now is 44.8 secs Computing kpt #: 115 total cpu time spent up to now is 45.1 secs Computing kpt #: 116 total cpu time spent up to now is 45.5 secs Computing kpt #: 117 total cpu time spent up to now is 45.8 secs Computing kpt #: 118 total cpu time spent up to now is 46.1 secs Computing kpt #: 119 total cpu time spent up to now is 46.4 secs Computing kpt #: 120 total cpu time spent up to now is 46.7 secs Computing kpt #: 121 total cpu time spent up to now is 47.0 secs Computing kpt #: 122 total cpu time spent up to now is 47.3 secs Computing kpt #: 123 total cpu time spent up to now is 47.6 secs Computing kpt #: 124 total cpu time spent up to now is 48.0 secs Computing kpt #: 125 total cpu time spent up to now is 48.3 secs Computing kpt #: 126 total cpu time spent up to now is 48.6 secs Computing kpt #: 127 total cpu time spent up to now is 49.0 secs Computing kpt #: 128 total cpu time spent up to now is 49.3 secs Computing kpt #: 129 total cpu time spent up to now is 49.7 secs Computing kpt #: 130 total cpu time spent up to now is 50.0 secs Computing kpt #: 131 total cpu time spent up to now is 50.3 secs Computing kpt #: 132 total cpu time spent up to now is 50.7 secs Computing kpt #: 133 total cpu time spent up to now is 51.1 secs Computing kpt #: 134 total cpu time spent up to now is 51.4 secs Computing kpt #: 135 total cpu time spent up to now is 51.9 secs Computing kpt #: 136 total cpu time spent up to now is 52.2 secs Computing kpt #: 137 total cpu time spent up to now is 52.6 secs Computing kpt #: 138 total cpu time spent up to now is 53.1 secs Computing kpt #: 139 total cpu time spent up to now is 53.5 secs Computing kpt #: 140 total cpu time spent up to now is 53.9 secs Computing kpt #: 141 total cpu time spent up to now is 54.3 secs Computing kpt #: 142 total cpu time spent up to now is 54.7 secs Computing kpt #: 143 total cpu time spent up to now is 55.1 secs Computing kpt #: 144 total cpu time spent up to now is 55.6 secs Computing kpt #: 145 total cpu time spent up to now is 56.0 secs Computing kpt #: 146 total cpu time spent up to now is 56.4 secs Computing kpt #: 147 total cpu time spent up to now is 56.9 secs Computing kpt #: 148 total cpu time spent up to now is 57.4 secs Computing kpt #: 149 total cpu time spent up to now is 57.8 secs Computing kpt #: 150 total cpu time spent up to now is 58.2 secs Computing kpt #: 151 total cpu time spent up to now is 58.6 secs Computing kpt #: 152 total cpu time spent up to now is 59.0 secs Computing kpt #: 153 total cpu time spent up to now is 59.4 secs Computing kpt #: 154 total cpu time spent up to now is 59.9 secs Computing kpt #: 155 total cpu time spent up to now is 60.3 secs Computing kpt #: 156 total cpu time spent up to now is 60.8 secs Computing kpt #: 157 total cpu time spent up to now is 61.2 secs Computing kpt #: 158 total cpu time spent up to now is 61.6 secs Computing kpt #: 159 total cpu time spent up to now is 62.0 secs Computing kpt #: 160 total cpu time spent up to now is 62.4 secs Computing kpt #: 161 total cpu time spent up to now is 62.8 secs Computing kpt #: 162 total cpu time spent up to now is 63.2 secs Computing kpt #: 163 total cpu time spent up to now is 63.5 secs Computing kpt #: 164 total cpu time spent up to now is 63.9 secs Computing kpt #: 165 total cpu time spent up to now is 64.4 secs Computing kpt #: 166 total cpu time spent up to now is 64.8 secs Computing kpt #: 167 total cpu time spent up to now is 65.2 secs Computing kpt #: 168 total cpu time spent up to now is 65.6 secs Computing kpt #: 169 total cpu time spent up to now is 66.0 secs Computing kpt #: 170 total cpu time spent up to now is 66.3 secs Computing kpt #: 171 total cpu time spent up to now is 66.7 secs Computing kpt #: 172 total cpu time spent up to now is 67.1 secs Computing kpt #: 173 total cpu time spent up to now is 67.5 secs Computing kpt #: 174 total cpu time spent up to now is 67.9 secs Computing kpt #: 175 total cpu time spent up to now is 68.3 secs Computing kpt #: 176 total cpu time spent up to now is 68.7 secs Computing kpt #: 177 total cpu time spent up to now is 69.1 secs Computing kpt #: 178 total cpu time spent up to now is 69.5 secs Computing kpt #: 179 total cpu time spent up to now is 69.9 secs Computing kpt #: 180 total cpu time spent up to now is 70.3 secs Computing kpt #: 181 total cpu time spent up to now is 70.7 secs Computing kpt #: 182 total cpu time spent up to now is 71.1 secs Computing kpt #: 183 total cpu time spent up to now is 71.5 secs Computing kpt #: 184 total cpu time spent up to now is 71.9 secs Computing kpt #: 185 total cpu time spent up to now is 72.3 secs Computing kpt #: 186 total cpu time spent up to now is 72.7 secs Computing kpt #: 187 total cpu time spent up to now is 73.1 secs Computing kpt #: 188 total cpu time spent up to now is 73.4 secs Computing kpt #: 189 total cpu time spent up to now is 73.8 secs Computing kpt #: 190 total cpu time spent up to now is 74.2 secs Computing kpt #: 191 total cpu time spent up to now is 74.6 secs Computing kpt #: 192 total cpu time spent up to now is 75.0 secs Computing kpt #: 193 total cpu time spent up to now is 75.4 secs Computing kpt #: 194 total cpu time spent up to now is 75.7 secs Computing kpt #: 195 total cpu time spent up to now is 76.1 secs Computing kpt #: 196 total cpu time spent up to now is 76.5 secs Computing kpt #: 197 total cpu time spent up to now is 76.8 secs Computing kpt #: 198 total cpu time spent up to now is 77.2 secs Computing kpt #: 199 total cpu time spent up to now is 77.5 secs Computing kpt #: 200 total cpu time spent up to now is 77.9 secs Computing kpt #: 201 total cpu time spent up to now is 78.3 secs Computing kpt #: 202 total cpu time spent up to now is 78.7 secs Computing kpt #: 203 total cpu time spent up to now is 79.1 secs Computing kpt #: 204 total cpu time spent up to now is 79.5 secs Computing kpt #: 205 total cpu time spent up to now is 79.9 secs Computing kpt #: 206 total cpu time spent up to now is 80.4 secs Computing kpt #: 207 total cpu time spent up to now is 80.8 secs Computing kpt #: 208 total cpu time spent up to now is 81.2 secs Computing kpt #: 209 total cpu time spent up to now is 81.7 secs Computing kpt #: 210 total cpu time spent up to now is 82.1 secs Computing kpt #: 211 total cpu time spent up to now is 82.6 secs Computing kpt #: 212 total cpu time spent up to now is 83.0 secs Computing kpt #: 213 total cpu time spent up to now is 83.4 secs Computing kpt #: 214 total cpu time spent up to now is 83.8 secs Computing kpt #: 215 total cpu time spent up to now is 84.2 secs Computing kpt #: 216 total cpu time spent up to now is 84.6 secs Computing kpt #: 217 total cpu time spent up to now is 85.0 secs Computing kpt #: 218 total cpu time spent up to now is 85.5 secs Computing kpt #: 219 total cpu time spent up to now is 86.0 secs Computing kpt #: 220 total cpu time spent up to now is 86.4 secs Computing kpt #: 221 total cpu time spent up to now is 86.8 secs Computing kpt #: 222 total cpu time spent up to now is 87.2 secs Computing kpt #: 223 total cpu time spent up to now is 87.6 secs Computing kpt #: 224 total cpu time spent up to now is 88.1 secs Computing kpt #: 225 total cpu time spent up to now is 88.5 secs Computing kpt #: 226 total cpu time spent up to now is 88.9 secs Computing kpt #: 227 total cpu time spent up to now is 89.4 secs Computing kpt #: 228 total cpu time spent up to now is 89.8 secs Computing kpt #: 229 total cpu time spent up to now is 90.2 secs Computing kpt #: 230 total cpu time spent up to now is 90.6 secs Computing kpt #: 231 total cpu time spent up to now is 91.1 secs Computing kpt #: 232 total cpu time spent up to now is 91.6 secs Computing kpt #: 233 total cpu time spent up to now is 92.0 secs Computing kpt #: 234 total cpu time spent up to now is 92.5 secs Computing kpt #: 235 total cpu time spent up to now is 92.9 secs Computing kpt #: 236 total cpu time spent up to now is 93.4 secs Computing kpt #: 237 total cpu time spent up to now is 93.8 secs Computing kpt #: 238 total cpu time spent up to now is 94.2 secs Computing kpt #: 239 total cpu time spent up to now is 94.7 secs Computing kpt #: 240 total cpu time spent up to now is 95.1 secs Computing kpt #: 241 total cpu time spent up to now is 95.5 secs Computing kpt #: 242 total cpu time spent up to now is 96.0 secs Computing kpt #: 243 total cpu time spent up to now is 96.4 secs Computing kpt #: 244 total cpu time spent up to now is 96.8 secs Computing kpt #: 245 total cpu time spent up to now is 97.2 secs Computing kpt #: 246 total cpu time spent up to now is 97.6 secs Computing kpt #: 247 total cpu time spent up to now is 98.1 secs Computing kpt #: 248 total cpu time spent up to now is 98.5 secs Computing kpt #: 249 total cpu time spent up to now is 99.0 secs Computing kpt #: 250 total cpu time spent up to now is 99.4 secs Computing kpt #: 251 total cpu time spent up to now is 99.8 secs Computing kpt #: 252 total cpu time spent up to now is 100.2 secs Computing kpt #: 253 total cpu time spent up to now is 100.6 secs Computing kpt #: 254 total cpu time spent up to now is 101.0 secs Computing kpt #: 255 total cpu time spent up to now is 101.4 secs Computing kpt #: 256 total cpu time spent up to now is 101.8 secs Computing kpt #: 257 total cpu time spent up to now is 102.1 secs Computing kpt #: 258 total cpu time spent up to now is 102.5 secs Computing kpt #: 259 total cpu time spent up to now is 102.9 secs Computing kpt #: 260 total cpu time spent up to now is 103.3 secs Computing kpt #: 261 total cpu time spent up to now is 103.6 secs Computing kpt #: 262 total cpu time spent up to now is 104.0 secs Computing kpt #: 263 total cpu time spent up to now is 104.3 secs Computing kpt #: 264 total cpu time spent up to now is 104.7 secs Computing kpt #: 265 total cpu time spent up to now is 105.1 secs Computing kpt #: 266 total cpu time spent up to now is 105.4 secs Computing kpt #: 267 total cpu time spent up to now is 105.8 secs Computing kpt #: 268 total cpu time spent up to now is 106.1 secs Computing kpt #: 269 total cpu time spent up to now is 106.5 secs Computing kpt #: 270 total cpu time spent up to now is 106.9 secs Computing kpt #: 271 total cpu time spent up to now is 107.2 secs Computing kpt #: 272 total cpu time spent up to now is 107.6 secs Computing kpt #: 273 total cpu time spent up to now is 107.9 secs Computing kpt #: 274 total cpu time spent up to now is 108.3 secs Computing kpt #: 275 total cpu time spent up to now is 108.6 secs Computing kpt #: 276 total cpu time spent up to now is 109.0 secs Computing kpt #: 277 total cpu time spent up to now is 109.3 secs Computing kpt #: 278 total cpu time spent up to now is 109.7 secs Computing kpt #: 279 total cpu time spent up to now is 110.1 secs Computing kpt #: 280 total cpu time spent up to now is 110.5 secs Computing kpt #: 281 total cpu time spent up to now is 110.9 secs Computing kpt #: 282 total cpu time spent up to now is 111.3 secs Computing kpt #: 283 total cpu time spent up to now is 111.6 secs Computing kpt #: 284 total cpu time spent up to now is 112.0 secs Computing kpt #: 285 total cpu time spent up to now is 112.3 secs Computing kpt #: 286 total cpu time spent up to now is 112.7 secs Computing kpt #: 287 total cpu time spent up to now is 113.1 secs Computing kpt #: 288 total cpu time spent up to now is 113.5 secs Computing kpt #: 289 total cpu time spent up to now is 113.9 secs Computing kpt #: 290 total cpu time spent up to now is 114.3 secs Computing kpt #: 291 total cpu time spent up to now is 114.7 secs Computing kpt #: 292 total cpu time spent up to now is 115.0 secs ethr = 4.17E-08, avg # of iterations = 18.8 total cpu time spent up to now is 115.0 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4951 PWs) bands (ev): -14.4046 -14.4046 -9.4659 -9.4659 -9.4658 -9.4658 -7.5125 -7.5125 -6.2437 -6.2437 -6.2054 -6.2054 -4.8883 -4.8883 -4.3034 -4.3034 -4.3032 -4.3032 -3.9023 -3.9023 -1.9845 -1.9845 -1.9843 -1.9843 2.5463 2.5463 4.5301 4.5301 4.5309 4.5309 4.8376 4.8376 k = 0.0000 0.0000 0.0177 ( 4943 PWs) bands (ev): -14.4045 -14.4045 -9.4668 -9.4668 -9.4658 -9.4658 -7.5127 -7.5127 -6.2423 -6.2423 -6.2049 -6.2049 -4.8883 -4.8883 -4.3036 -4.3036 -4.3033 -4.3033 -3.9024 -3.9024 -1.9851 -1.9851 -1.9844 -1.9844 2.5479 2.5479 4.5310 4.5310 4.5323 4.5323 4.8404 4.8404 k = 0.0000 0.0000 0.0354 ( 4939 PWs) bands (ev): -14.4041 -14.4041 -9.4697 -9.4697 -9.4657 -9.4657 -7.5131 -7.5131 -6.2381 -6.2381 -6.2034 -6.2034 -4.8883 -4.8883 -4.3047 -4.3047 -4.3037 -4.3036 -3.9025 -3.9025 -1.9873 -1.9873 -1.9844 -1.9844 2.5528 2.5529 4.5332 4.5332 4.5371 4.5371 4.8488 4.8488 k = 0.0000 0.0000 0.0531 ( 4941 PWs) bands (ev): -14.4036 -14.4036 -9.4744 -9.4744 -9.4655 -9.4655 -7.5139 -7.5139 -6.2317 -6.2317 -6.2005 -6.2004 -4.8883 -4.8883 -4.3064 -4.3064 -4.3043 -4.3042 -3.9027 -3.9026 -1.9909 -1.9909 -1.9844 -1.9844 2.5609 2.5610 4.5365 4.5365 4.5452 4.5453 4.8627 4.8627 k = 0.0000 0.0000 0.0708 ( 4929 PWs) bands (ev): -14.4028 -14.4028 -9.4810 -9.4809 -9.4653 -9.4653 -7.5149 -7.5149 -6.2243 -6.2243 -6.1949 -6.1948 -4.8882 -4.8882 -4.3088 -4.3088 -4.3051 -4.3050 -3.9029 -3.9029 -1.9959 -1.9958 -1.9844 -1.9844 2.5723 2.5724 4.5412 4.5413 4.5564 4.5566 4.8820 4.8820 k = 0.0000 0.0000 0.0885 ( 4921 PWs) bands (ev): -14.4018 -14.4018 -9.4892 -9.4892 -9.4650 -9.4650 -7.5163 -7.5163 -6.2176 -6.2176 -6.1851 -6.1850 -4.8882 -4.8882 -4.3119 -4.3118 -4.3063 -4.3062 -3.9032 -3.9032 -2.0021 -2.0020 -1.9843 -1.9843 2.5868 2.5869 4.5473 4.5473 4.5708 4.5710 4.9065 4.9065 k = 0.0000 0.0000 0.1062 ( 4917 PWs) bands (ev): -14.4007 -14.4007 -9.4990 -9.4990 -9.4646 -9.4646 -7.5179 -7.5179 -6.2125 -6.2125 -6.1702 -6.1701 -4.8881 -4.8881 -4.3156 -4.3155 -4.3079 -4.3078 -3.9036 -3.9035 -2.0095 -2.0094 -1.9843 -1.9843 2.6043 2.6045 4.5546 4.5547 4.5881 4.5884 4.9362 4.9362 k = 0.0000 0.0000 0.1239 ( 4913 PWs) bands (ev): -14.3993 -14.3993 -9.5104 -9.5103 -9.4642 -9.4642 -7.5199 -7.5199 -6.2086 -6.2086 -6.1510 -6.1509 -4.8881 -4.8880 -4.3199 -4.3198 -4.3100 -4.3099 -3.9039 -3.9038 -2.0179 -2.0178 -1.9843 -1.9843 2.6249 2.6251 4.5633 4.5633 4.6083 4.6085 4.9708 4.9708 k = 0.0000 0.0000 0.1415 ( 4907 PWs) bands (ev): -14.3977 -14.3977 -9.5230 -9.5229 -9.4637 -9.4637 -7.5220 -7.5220 -6.2052 -6.2052 -6.1281 -6.1280 -4.8879 -4.8879 -4.3247 -4.3247 -4.3128 -4.3126 -3.9042 -3.9041 -2.0273 -2.0271 -1.9843 -1.9843 2.6484 2.6485 4.5732 4.5733 4.6310 4.6313 5.0100 5.0100 k = 0.0000 0.0000 0.1592 ( 4901 PWs) bands (ev): -14.3960 -14.3960 -9.5368 -9.5367 -9.4632 -9.4632 -7.5245 -7.5245 -6.2020 -6.2020 -6.1022 -6.1021 -4.8878 -4.8877 -4.3301 -4.3300 -4.3162 -4.3161 -3.9044 -3.9043 -2.0374 -2.0372 -1.9843 -1.9843 2.6746 2.6748 4.5844 4.5845 4.6562 4.6565 5.0536 5.0536 k = 0.0000 0.0000 0.1769 ( 4899 PWs) bands (ev): -14.3942 -14.3942 -9.5516 -9.5515 -9.4626 -9.4626 -7.5272 -7.5272 -6.1987 -6.1987 -6.0736 -6.0735 -4.8876 -4.8876 -4.3359 -4.3359 -4.3204 -4.3202 -3.9046 -3.9045 -2.0481 -2.0480 -1.9843 -1.9843 2.7034 2.7037 4.5969 4.5970 4.6835 4.6839 5.1010 5.1010 k = 0.0000 0.0000 0.1946 ( 4903 PWs) bands (ev): -14.3922 -14.3922 -9.5672 -9.5671 -9.4620 -9.4620 -7.5301 -7.5301 -6.1955 -6.1955 -6.0427 -6.0425 -4.8874 -4.8873 -4.3422 -4.3421 -4.3255 -4.3253 -3.9047 -3.9046 -2.0593 -2.0591 -1.9843 -1.9843 2.7348 2.7350 4.6105 4.6106 4.7127 4.7131 5.1518 5.1519 k = 0.0000 0.0000 0.2123 ( 4907 PWs) bands (ev): -14.3901 -14.3901 -9.5834 -9.5834 -9.4614 -9.4614 -7.5332 -7.5332 -6.1921 -6.1921 -6.0097 -6.0095 -4.8871 -4.8871 -4.3488 -4.3487 -4.3316 -4.3314 -3.9047 -3.9046 -2.0708 -2.0706 -1.9844 -1.9843 2.7684 2.7686 4.6252 4.6253 4.7434 4.7438 5.2055 5.2055 k = 0.0000 0.0000 0.2300 ( 4903 PWs) bands (ev): -14.3879 -14.3879 -9.6002 -9.6001 -9.4607 -9.4607 -7.5364 -7.5364 -6.1887 -6.1887 -5.9749 -5.9747 -4.8868 -4.8867 -4.3557 -4.3557 -4.3387 -4.3385 -3.9047 -3.9045 -2.0824 -2.0822 -1.9844 -1.9844 2.8041 2.8043 4.6409 4.6410 4.7751 4.7757 5.2611 5.2611 k = 0.0000 0.0000 0.2477 ( 4895 PWs) bands (ev): -14.3857 -14.3857 -9.6172 -9.6172 -9.4600 -9.4600 -7.5398 -7.5398 -6.1852 -6.1852 -5.9385 -5.9383 -4.8864 -4.8863 -4.3629 -4.3628 -4.3469 -4.3467 -3.9045 -3.9043 -2.0940 -2.0938 -1.9844 -1.9844 2.8416 2.8419 4.6575 4.6577 4.8076 4.8081 5.3175 5.3176 k = 0.0000 0.0000 0.2654 ( 4903 PWs) bands (ev): -14.3834 -14.3834 -9.6344 -9.6344 -9.4594 -9.4594 -7.5433 -7.5433 -6.1816 -6.1816 -5.9008 -5.9006 -4.8860 -4.8859 -4.3702 -4.3702 -4.3563 -4.3561 -3.9042 -3.9041 -2.1055 -2.1052 -1.9845 -1.9845 2.8808 2.8811 4.6750 4.6751 4.8402 4.8408 5.3731 5.3732 k = 0.0000 0.0000 0.2831 ( 4907 PWs) bands (ev): -14.3811 -14.3811 -9.6515 -9.6515 -9.4587 -9.4587 -7.5468 -7.5468 -6.1780 -6.1780 -5.8622 -5.8620 -4.8855 -4.8855 -4.3777 -4.3776 -4.3668 -4.3666 -3.9039 -3.9038 -2.1166 -2.1164 -1.9846 -1.9846 2.9213 2.9216 4.6930 4.6932 4.8723 4.8729 5.4255 5.4255 k = 0.0000 0.0000 0.3008 ( 4909 PWs) bands (ev): -14.3787 -14.3787 -9.6684 -9.6684 -9.4580 -9.4580 -7.5504 -7.5504 -6.1743 -6.1743 -5.8228 -5.8226 -4.8850 -4.8849 -4.3852 -4.3851 -4.3785 -4.3782 -3.9036 -3.9034 -2.1273 -2.1271 -1.9847 -1.9847 2.9629 2.9632 4.7116 4.7118 4.9034 4.9040 5.4710 5.4710 k = 0.0000 0.0000 0.3185 ( 4907 PWs) bands (ev): -14.3764 -14.3764 -9.6850 -9.6850 -9.4573 -9.4573 -7.5540 -7.5539 -6.1707 -6.1707 -5.7829 -5.7827 -4.8844 -4.8843 -4.3926 -4.3925 -4.3912 -4.3910 -3.9032 -3.9031 -2.1375 -2.1373 -1.9848 -1.9848 3.0052 3.0055 4.7305 4.7307 4.9327 4.9334 5.5049 5.5050 k = 0.0000 0.0000 0.3362 ( 4899 PWs) bands (ev): -14.3741 -14.3741 -9.7011 -9.7010 -9.4566 -9.4566 -7.5574 -7.5574 -6.1671 -6.1671 -5.7430 -5.7428 -4.8837 -4.8836 -4.4050 -4.4048 -4.3999 -4.3999 -3.9028 -3.9026 -2.1471 -2.1469 -1.9849 -1.9849 3.0478 3.0481 4.7494 4.7496 4.9596 4.9603 5.5226 5.5227 k = 0.0000 0.0000 0.3539 ( 4903 PWs) bands (ev): -14.3719 -14.3719 -9.7165 -9.7165 -9.4559 -9.4559 -7.5608 -7.5608 -6.1636 -6.1636 -5.7032 -5.7030 -4.8830 -4.8829 -4.4198 -4.4196 -4.4071 -4.4071 -3.9024 -3.9022 -2.1560 -2.1558 -1.9850 -1.9850 3.0903 3.0906 4.7683 4.7685 4.9834 4.9841 5.5224 5.5224 k = 0.0000 0.0000 0.3716 ( 4906 PWs) bands (ev): -14.3698 -14.3698 -9.7312 -9.7311 -9.4553 -9.4553 -7.5641 -7.5641 -6.1603 -6.1603 -5.6640 -5.6637 -4.8823 -4.8822 -4.4353 -4.4351 -4.4141 -4.4140 -3.9020 -3.9019 -2.1642 -2.1640 -1.9851 -1.9851 3.1324 3.1327 4.7867 4.7869 5.0037 5.0044 5.5068 5.5069 k = 0.0000 0.0000 0.3893 ( 4902 PWs) bands (ev): -14.3678 -14.3678 -9.7450 -9.7449 -9.4547 -9.4547 -7.5673 -7.5672 -6.1571 -6.1571 -5.6256 -5.6254 -4.8815 -4.8815 -4.4514 -4.4512 -4.4207 -4.4206 -3.9016 -3.9015 -2.1717 -2.1715 -1.9852 -1.9852 3.1734 3.1737 4.8046 4.8048 5.0200 5.0206 5.4813 5.4813 k = 0.0000 0.0000 0.4070 ( 4900 PWs) bands (ev): -14.3659 -14.3659 -9.7578 -9.7577 -9.4541 -9.4541 -7.5702 -7.5702 -6.1540 -6.1540 -5.5886 -5.5884 -4.8808 -4.8807 -4.4679 -4.4677 -4.4269 -4.4268 -3.9013 -3.9012 -2.1783 -2.1782 -1.9854 -1.9853 3.2130 3.2133 4.8215 4.8217 5.0322 5.0328 5.4507 5.4507 k = 0.0000 0.0000 0.4246 ( 4900 PWs) bands (ev): -14.3641 -14.3641 -9.7695 -9.7695 -9.4536 -9.4536 -7.5729 -7.5729 -6.1512 -6.1512 -5.5533 -5.5531 -4.8800 -4.8800 -4.4845 -4.4842 -4.4327 -4.4326 -3.9011 -3.9010 -2.1842 -2.1841 -1.9855 -1.9855 3.2505 3.2508 4.8374 4.8376 5.0405 5.0411 5.4185 5.4185 k = 0.0000 0.0000 0.4423 ( 4894 PWs) bands (ev): -14.3625 -14.3625 -9.7800 -9.7800 -9.4531 -9.4531 -7.5753 -7.5753 -6.1487 -6.1487 -5.5201 -5.5199 -4.8793 -4.8793 -4.5007 -4.5005 -4.4379 -4.4379 -3.9008 -3.9007 -2.1893 -2.1892 -1.9856 -1.9856 3.2855 3.2858 4.8519 4.8521 5.0454 5.0460 5.3870 5.3870 k = 0.0000 0.0000 0.4600 ( 4888 PWs) bands (ev): -14.3611 -14.3611 -9.7893 -9.7893 -9.4527 -9.4527 -7.5775 -7.5775 -6.1464 -6.1464 -5.4897 -5.4895 -4.8787 -4.8787 -4.5163 -4.5161 -4.4426 -4.4426 -3.9006 -3.9006 -2.1937 -2.1936 -1.9857 -1.9857 3.3173 3.3176 4.8649 4.8651 5.0475 5.0480 5.3579 5.3579 k = 0.0000 0.0000 0.4777 ( 4884 PWs) bands (ev): -14.3598 -14.3598 -9.7973 -9.7973 -9.4523 -9.4523 -7.5794 -7.5794 -6.1444 -6.1444 -5.4626 -5.4624 -4.8781 -4.8781 -4.5307 -4.5305 -4.4467 -4.4467 -3.9005 -3.9004 -2.1973 -2.1972 -1.9858 -1.9858 3.3455 3.3457 4.8761 4.8763 5.0476 5.0481 5.3321 5.3321 k = 0.0000 0.0000 0.4954 ( 4892 PWs) bands (ev): -14.3588 -14.3588 -9.8039 -9.8039 -9.4520 -9.4520 -7.5810 -7.5810 -6.1428 -6.1428 -5.4393 -5.4392 -4.8776 -4.8776 -4.5435 -4.5433 -4.4501 -4.4501 -3.9004 -3.9003 -2.2002 -2.2002 -1.9859 -1.9859 3.3694 3.3695 4.8855 4.8856 5.0465 5.0468 5.3103 5.3103 k = 0.0000 0.0000 0.5131 ( 4880 PWs) bands (ev): -14.3580 -14.3580 -9.8091 -9.8091 -9.4518 -9.4518 -7.5822 -7.5822 -6.1415 -6.1415 -5.4205 -5.4204 -4.8772 -4.8772 -4.5541 -4.5540 -4.4528 -4.4528 -3.9003 -3.9003 -2.2025 -2.2024 -1.9859 -1.9859 3.3885 3.3887 4.8929 4.8930 5.0448 5.0450 5.2929 5.2929 k = 0.0000 0.0000 0.5308 ( 4886 PWs) bands (ev): -14.3574 -14.3574 -9.8128 -9.8128 -9.4516 -9.4516 -7.5831 -7.5831 -6.1406 -6.1406 -5.4065 -5.4065 -4.8769 -4.8769 -4.5621 -4.5620 -4.4547 -4.4547 -3.9003 -3.9002 -2.2041 -2.2040 -1.9860 -1.9860 3.4026 3.4026 4.8982 4.8983 5.0431 5.0433 5.2803 5.2803 k = 0.0000 0.0000 0.5485 ( 4888 PWs) bands (ev): -14.3571 -14.3571 -9.8151 -9.8151 -9.4515 -9.4515 -7.5837 -7.5837 -6.1400 -6.1400 -5.3980 -5.3979 -4.8767 -4.8767 -4.5671 -4.5670 -4.4559 -4.4559 -3.9002 -3.9002 -2.2050 -2.2050 -1.9860 -1.9860 3.4111 3.4112 4.9014 4.9015 5.0420 5.0421 5.2726 5.2726 k = 0.0000 0.0000 0.5662 ( 4888 PWs) bands (ev): -14.3570 -14.3570 -9.8158 -9.8158 -9.4515 -9.4515 -7.5838 -7.5838 -6.1398 -6.1398 -5.3951 -5.3951 -4.8766 -4.8766 -4.5688 -4.5688 -4.4563 -4.4563 -3.9002 -3.9002 -2.2053 -2.2053 -1.9860 -1.9860 3.4140 3.4140 4.9025 4.9025 5.0416 5.0416 5.2700 5.2700 k = 0.0000 0.0000 0.5662 ( 4888 PWs) bands (ev): -14.3570 -14.3570 -9.8158 -9.8158 -9.4515 -9.4515 -7.5838 -7.5838 -6.1398 -6.1398 -5.3951 -5.3951 -4.8766 -4.8766 -4.5688 -4.5688 -4.4563 -4.4563 -3.9002 -3.9002 -2.2053 -2.2053 -1.9860 -1.9860 3.4140 3.4140 4.9025 4.9025 5.0416 5.0416 5.2700 5.2700 k =-0.0156 0.0083 0.5662 ( 4888 PWs) bands (ev): -14.3569 -14.3569 -9.8156 -9.8156 -9.4522 -9.4522 -7.5841 -7.5841 -6.1389 -6.1389 -5.3952 -5.3952 -4.8833 -4.8833 -4.5628 -4.5628 -4.4554 -4.4554 -3.9005 -3.9005 -2.2045 -2.2045 -1.9857 -1.9857 3.4151 3.4151 4.9038 4.9039 5.0411 5.0411 5.2685 5.2685 k =-0.0312 0.0166 0.5662 ( 4888 PWs) bands (ev): -14.3566 -14.3566 -9.8150 -9.8150 -9.4543 -9.4543 -7.5848 -7.5848 -6.1360 -6.1360 -5.3954 -5.3954 -4.9018 -4.9017 -4.5463 -4.5463 -4.4527 -4.4527 -3.9012 -3.9011 -2.2021 -2.2021 -1.9846 -1.9846 3.4182 3.4182 4.9078 4.9079 5.0397 5.0397 5.2640 5.2641 k =-0.0469 0.0249 0.5662 ( 4888 PWs) bands (ev): -14.3561 -14.3561 -9.8139 -9.8139 -9.4579 -9.4579 -7.5860 -7.5860 -6.1313 -6.1312 -5.3959 -5.3959 -4.9291 -4.9290 -4.5224 -4.5223 -4.4483 -4.4482 -3.9024 -3.9023 -2.1981 -2.1981 -1.9829 -1.9828 3.4234 3.4234 4.9143 4.9144 5.0374 5.0374 5.2567 5.2567 k =-0.0625 0.0332 0.5662 ( 4878 PWs) bands (ev): -14.3555 -14.3555 -9.8125 -9.8125 -9.4628 -9.4628 -7.5876 -7.5876 -6.1247 -6.1247 -5.3964 -5.3964 -4.9622 -4.9621 -4.4938 -4.4937 -4.4421 -4.4420 -3.9040 -3.9039 -2.1926 -2.1925 -1.9804 -1.9804 3.4307 3.4307 4.9233 4.9235 5.0341 5.0341 5.2466 5.2466 k =-0.0781 0.0415 0.5662 ( 4878 PWs) bands (ev): -14.3547 -14.3547 -9.8106 -9.8106 -9.4690 -9.4690 -7.5897 -7.5897 -6.1164 -6.1164 -5.3970 -5.3970 -4.9991 -4.9990 -4.4628 -4.4627 -4.4344 -4.4343 -3.9060 -3.9059 -2.1855 -2.1854 -1.9773 -1.9773 3.4399 3.4399 4.9346 4.9348 5.0300 5.0300 5.2339 5.2340 k =-0.0938 0.0498 0.5662 ( 4878 PWs) bands (ev): -14.3537 -14.3537 -9.8084 -9.8084 -9.4765 -9.4765 -7.5922 -7.5922 -6.1065 -6.1065 -5.3977 -5.3977 -5.0384 -5.0383 -4.4307 -4.4305 -4.4250 -4.4250 -3.9085 -3.9083 -2.1770 -2.1769 -1.9736 -1.9736 3.4511 3.4511 4.9480 4.9482 5.0250 5.0250 5.2189 5.2190 k =-0.1094 0.0581 0.5662 ( 4876 PWs) bands (ev): -14.3526 -14.3526 -9.8059 -9.8059 -9.4851 -9.4850 -7.5951 -7.5950 -6.0952 -6.0952 -5.3983 -5.3983 -5.0790 -5.0790 -4.4144 -4.4142 -4.3983 -4.3981 -3.9113 -3.9111 -2.1670 -2.1669 -1.9693 -1.9693 3.4641 3.4641 4.9632 4.9634 5.0192 5.0192 5.2018 5.2019 k =-0.1250 0.0664 0.5662 ( 4880 PWs) bands (ev): -14.3514 -14.3514 -9.8030 -9.8030 -9.4947 -9.4946 -7.5983 -7.5983 -6.0826 -6.0825 -5.3988 -5.3988 -5.1204 -5.1204 -4.4024 -4.4022 -4.3663 -4.3661 -3.9144 -3.9142 -2.1557 -2.1556 -1.9645 -1.9645 3.4788 3.4789 4.9798 4.9800 5.0125 5.0126 5.1829 5.1830 k =-0.1406 0.0747 0.5662 ( 4886 PWs) bands (ev): -14.3500 -14.3500 -9.7998 -9.7998 -9.5052 -9.5052 -7.6019 -7.6019 -6.0688 -6.0688 -5.3992 -5.3992 -5.1622 -5.1621 -4.3892 -4.3890 -4.3350 -4.3349 -3.9178 -3.9176 -2.1432 -2.1430 -1.9592 -1.9592 3.4952 3.4953 4.9973 4.9976 5.0052 5.0052 5.1625 5.1626 k =-0.1562 0.0830 0.5662 ( 4890 PWs) bands (ev): -14.3485 -14.3485 -9.7963 -9.7963 -9.5165 -9.5165 -7.6058 -7.6058 -6.0542 -6.0541 -5.3994 -5.3994 -5.2038 -5.2037 -4.3750 -4.3749 -4.3048 -4.3046 -3.9215 -3.9213 -2.1295 -2.1293 -1.9535 -1.9534 3.5131 3.5132 4.9973 4.9973 5.0152 5.0155 5.1411 5.1411 k =-0.1719 0.0913 0.5662 ( 4894 PWs) bands (ev): -14.3468 -14.3468 -9.7925 -9.7925 -9.5285 -9.5285 -7.6099 -7.6099 -6.0388 -6.0387 -5.3992 -5.3992 -5.2451 -5.2451 -4.3600 -4.3598 -4.2757 -4.2756 -3.9253 -3.9251 -2.1147 -2.1146 -1.9473 -1.9473 3.5324 3.5325 4.9888 4.9888 5.0325 5.0329 5.1190 5.1191 k =-0.1875 0.0996 0.5662 ( 4894 PWs) bands (ev): -14.3451 -14.3451 -9.7886 -9.7886 -9.5411 -9.5411 -7.6142 -7.6142 -6.0229 -6.0228 -5.3987 -5.3987 -5.2858 -5.2858 -4.3442 -4.3440 -4.2480 -4.2479 -3.9293 -3.9291 -2.0991 -2.0989 -1.9409 -1.9409 3.5530 3.5531 4.9798 4.9798 5.0477 5.0481 5.0975 5.0976 k =-0.2031 0.1079 0.5662 ( 4890 PWs) bands (ev): -14.3433 -14.3433 -9.7844 -9.7844 -9.5540 -9.5540 -7.6187 -7.6187 -6.0066 -6.0066 -5.3977 -5.3977 -5.3257 -5.3257 -4.3278 -4.3276 -4.2218 -4.2216 -3.9334 -3.9332 -2.0826 -2.0825 -1.9342 -1.9342 3.5746 3.5747 4.9704 4.9704 5.0544 5.0549 5.0823 5.0825 k =-0.2188 0.1162 0.5662 ( 4886 PWs) bands (ev): -14.3415 -14.3415 -9.7801 -9.7801 -9.5672 -9.5672 -7.6234 -7.6234 -5.9903 -5.9902 -5.3963 -5.3963 -5.3646 -5.3646 -4.3111 -4.3109 -4.1971 -4.1969 -3.9376 -3.9374 -2.0656 -2.0654 -1.9274 -1.9273 3.5971 3.5972 4.9608 4.9608 5.0408 5.0410 5.0849 5.0850 k =-0.2344 0.1245 0.5662 ( 4886 PWs) bands (ev): -14.3396 -14.3396 -9.7757 -9.7757 -9.5806 -9.5805 -7.6280 -7.6280 -5.9741 -5.9741 -5.4024 -5.4023 -5.3944 -5.3944 -4.2941 -4.2938 -4.1739 -4.1737 -3.9419 -3.9416 -2.0481 -2.0479 -1.9204 -1.9203 3.6204 3.6205 4.9510 4.9510 5.0194 5.0195 5.0915 5.0918 k =-0.2500 0.1328 0.5662 ( 4886 PWs) bands (ev): -14.3377 -14.3377 -9.7712 -9.7712 -9.5939 -9.5939 -7.6328 -7.6328 -5.9583 -5.9582 -5.4388 -5.4387 -5.3920 -5.3920 -4.2769 -4.2767 -4.1522 -4.1521 -3.9461 -3.9459 -2.0302 -2.0301 -1.9133 -1.9133 3.6441 3.6442 4.9412 4.9412 4.9970 4.9971 5.0951 5.0954 k =-0.2656 0.1411 0.5662 ( 4892 PWs) bands (ev): -14.3358 -14.3358 -9.7667 -9.7667 -9.6072 -9.6072 -7.6375 -7.6375 -5.9429 -5.9428 -5.4738 -5.4737 -5.3891 -5.3891 -4.2598 -4.2596 -4.1322 -4.1320 -3.9503 -3.9501 -2.0123 -2.0121 -1.9063 -1.9063 3.6681 3.6682 4.9314 4.9314 4.9750 4.9751 5.0940 5.0943 k =-0.2812 0.1494 0.5662 ( 4888 PWs) bands (ev): -14.3339 -14.3339 -9.7622 -9.7622 -9.6202 -9.6202 -7.6421 -7.6421 -5.9282 -5.9281 -5.5071 -5.5070 -5.3856 -5.3856 -4.2429 -4.2427 -4.1137 -4.1135 -3.9545 -3.9543 -1.9944 -1.9943 -1.8993 -1.8993 3.6922 3.6923 4.9218 4.9218 4.9538 4.9539 5.0878 5.0881 k =-0.2969 0.1577 0.5662 ( 4892 PWs) bands (ev): -14.3320 -14.3320 -9.7578 -9.7578 -9.6329 -9.6329 -7.6467 -7.6467 -5.9143 -5.9142 -5.5387 -5.5387 -5.3817 -5.3817 -4.2263 -4.2261 -4.0967 -4.0965 -3.9586 -3.9584 -1.9767 -1.9766 -1.8925 -1.8925 3.7161 3.7162 4.9124 4.9124 4.9337 4.9337 5.0768 5.0771 k =-0.3125 0.1660 0.5662 ( 4890 PWs) bands (ev): -14.3302 -14.3302 -9.7535 -9.7535 -9.6451 -9.6450 -7.6511 -7.6511 -5.9013 -5.9012 -5.5685 -5.5685 -5.3774 -5.3774 -4.2102 -4.2099 -4.0812 -4.0810 -3.9627 -3.9624 -1.9595 -1.9594 -1.8859 -1.8859 3.7396 3.7397 4.9034 4.9034 4.9150 4.9150 5.0616 5.0618 k =-0.3281 0.1743 0.5662 ( 4892 PWs) bands (ev): -14.3284 -14.3284 -9.7494 -9.7494 -9.6567 -9.6566 -7.6553 -7.6553 -5.8893 -5.8893 -5.5963 -5.5963 -5.3728 -5.3728 -4.1945 -4.1943 -4.0671 -4.0670 -3.9666 -3.9664 -1.9429 -1.9427 -1.8796 -1.8796 3.7625 3.7626 4.8948 4.8948 4.8979 4.8979 5.0431 5.0434 k =-0.3438 0.1826 0.5662 ( 4888 PWs) bands (ev): -14.3268 -14.3268 -9.7454 -9.7454 -9.6676 -9.6676 -7.6592 -7.6592 -5.8784 -5.8783 -5.6221 -5.6221 -5.3680 -5.3680 -4.1796 -4.1793 -4.0545 -4.0544 -3.9705 -3.9702 -1.9270 -1.9269 -1.8736 -1.8736 3.7844 3.7845 4.8826 4.8826 4.8867 4.8867 5.0225 5.0227 k =-0.3594 0.1909 0.5662 ( 4892 PWs) bands (ev): -14.3252 -14.3252 -9.7417 -9.7417 -9.6778 -9.6778 -7.6630 -7.6630 -5.8685 -5.8685 -5.6457 -5.6457 -5.3631 -5.3631 -4.1654 -4.1652 -4.0432 -4.0431 -3.9743 -3.9740 -1.9121 -1.9119 -1.8680 -1.8680 3.8052 3.8053 4.8692 4.8692 4.8792 4.8792 5.0008 5.0010 k =-0.3750 0.1992 0.5662 ( 4896 PWs) bands (ev): -14.3238 -14.3238 -9.7382 -9.7382 -9.6871 -9.6871 -7.6664 -7.6664 -5.8598 -5.8598 -5.6671 -5.6671 -5.3582 -5.3582 -4.1521 -4.1519 -4.0333 -4.0332 -3.9779 -3.9777 -1.8982 -1.8981 -1.8628 -1.8628 3.8246 3.8247 4.8580 4.8580 4.8724 4.8724 4.9789 4.9791 k =-0.3906 0.2075 0.5662 ( 4884 PWs) bands (ev): -14.3225 -14.3225 -9.7351 -9.7351 -9.6955 -9.6955 -7.6694 -7.6694 -5.8522 -5.8522 -5.6861 -5.6861 -5.3534 -5.3534 -4.1398 -4.1396 -4.0246 -4.0245 -3.9815 -3.9812 -1.8856 -1.8856 -1.8581 -1.8581 3.8424 3.8424 4.8491 4.8491 4.8662 4.8662 4.9578 4.9579 k =-0.4062 0.2158 0.5662 ( 4884 PWs) bands (ev): -14.3213 -14.3213 -9.7323 -9.7323 -9.7030 -9.7030 -7.6722 -7.6722 -5.8457 -5.8457 -5.7028 -5.7028 -5.3490 -5.3490 -4.1287 -4.1285 -4.0172 -4.0171 -3.9849 -3.9846 -1.8744 -1.8744 -1.8540 -1.8539 3.8583 3.8583 4.8425 4.8426 4.8608 4.8608 4.9379 4.9381 k =-0.4219 0.2241 0.5662 ( 4894 PWs) bands (ev): -14.3203 -14.3203 -9.7299 -9.7299 -9.7094 -9.7094 -7.6745 -7.6745 -5.8403 -5.8403 -5.7170 -5.7170 -5.3450 -5.3450 -4.1188 -4.1186 -4.0110 -4.0109 -3.9881 -3.9879 -1.8648 -1.8647 -1.8504 -1.8504 3.8721 3.8721 4.8385 4.8385 4.8562 4.8562 4.9199 4.9201 k =-0.4375 0.2325 0.5662 ( 4892 PWs) bands (ev): -14.3195 -14.3195 -9.7279 -9.7279 -9.7147 -9.7147 -7.6765 -7.6765 -5.8359 -5.8359 -5.7287 -5.7287 -5.3416 -5.3416 -4.1103 -4.1101 -4.0060 -4.0059 -3.9910 -3.9908 -1.8567 -1.8566 -1.8474 -1.8474 3.8837 3.8837 4.8369 4.8369 4.8523 4.8523 4.9041 4.9043 k =-0.4531 0.2408 0.5662 ( 4888 PWs) bands (ev): -14.3188 -14.3188 -9.7263 -9.7263 -9.7188 -9.7188 -7.6780 -7.6780 -5.8325 -5.8325 -5.7378 -5.7378 -5.3388 -5.3388 -4.1034 -4.1032 -4.0021 -4.0020 -3.9934 -3.9933 -1.8503 -1.8503 -1.8450 -1.8450 3.8929 3.8929 4.8376 4.8377 4.8493 4.8493 4.8907 4.8908 k =-0.4688 0.2491 0.5662 ( 4886 PWs) bands (ev): -14.3183 -14.3183 -9.7251 -9.7251 -9.7218 -9.7218 -7.6791 -7.6791 -5.8301 -5.8301 -5.7444 -5.7444 -5.3367 -5.3367 -4.0982 -4.0981 -3.9993 -3.9993 -3.9954 -3.9953 -1.8457 -1.8457 -1.8433 -1.8433 3.8995 3.8995 4.8401 4.8402 4.8472 4.8472 4.8797 4.8798 k =-0.4844 0.2574 0.5662 ( 4882 PWs) bands (ev): -14.3180 -14.3180 -9.7244 -9.7244 -9.7236 -9.7236 -7.6798 -7.6798 -5.8286 -5.8286 -5.7483 -5.7483 -5.3354 -5.3354 -4.0950 -4.0949 -3.9976 -3.9976 -3.9966 -3.9966 -1.8429 -1.8429 -1.8423 -1.8423 3.9036 3.9036 4.8435 4.8436 4.8459 4.8459 4.8717 4.8718 k =-0.5000 0.2657 0.5662 ( 4862 PWs) bands (ev): -14.3179 -14.3179 -9.7242 -9.7242 -9.7241 -9.7241 -7.6800 -7.6800 -5.8282 -5.8282 -5.7496 -5.7496 -5.3349 -5.3349 -4.0938 -4.0938 -3.9972 -3.9972 -3.9969 -3.9969 -1.8420 -1.8420 -1.8419 -1.8419 3.9049 3.9049 4.8453 4.8453 4.8455 4.8455 4.8684 4.8684 k =-0.5000 0.2657 0.5662 ( 4862 PWs) bands (ev): -14.3179 -14.3179 -9.7242 -9.7242 -9.7241 -9.7241 -7.6800 -7.6800 -5.8282 -5.8282 -5.7496 -5.7496 -5.3349 -5.3349 -4.0938 -4.0938 -3.9972 -3.9972 -3.9969 -3.9969 -1.8420 -1.8420 -1.8419 -1.8419 3.9049 3.9049 4.8453 4.8453 4.8455 4.8455 4.8684 4.8684 k =-0.4886 0.2596 0.5533 ( 4882 PWs) bands (ev): -14.3180 -14.3180 -9.7241 -9.7241 -9.7239 -9.7239 -7.6798 -7.6798 -5.8287 -5.8287 -5.7483 -5.7483 -5.3354 -5.3354 -4.0950 -4.0950 -3.9975 -3.9975 -3.9968 -3.9967 -1.8431 -1.8431 -1.8421 -1.8421 3.9035 3.9035 4.8439 4.8440 4.8453 4.8454 4.8720 4.8721 k =-0.4773 0.2536 0.5405 ( 4878 PWs) bands (ev): -14.3183 -14.3183 -9.7238 -9.7238 -9.7230 -9.7230 -7.6791 -7.6791 -5.8302 -5.8302 -5.7441 -5.7441 -5.3368 -5.3368 -4.0985 -4.0984 -3.9985 -3.9985 -3.9961 -3.9959 -1.8466 -1.8465 -1.8427 -1.8427 3.8992 3.8992 4.8402 4.8403 4.8460 4.8462 4.8817 4.8819 k =-0.4659 0.2475 0.5276 ( 4884 PWs) bands (ev): -14.3189 -14.3189 -9.7234 -9.7234 -9.7215 -9.7215 -7.6779 -7.6779 -5.8327 -5.8327 -5.7373 -5.7373 -5.3390 -5.3390 -4.1041 -4.1040 -4.0004 -4.0004 -3.9949 -3.9947 -1.8523 -1.8522 -1.8437 -1.8436 3.8919 3.8920 4.8358 4.8359 4.8491 4.8493 4.8961 4.8963 k =-0.4545 0.2415 0.5147 ( 4888 PWs) bands (ev): -14.3196 -14.3196 -9.7227 -9.7227 -9.7194 -9.7194 -7.6763 -7.6763 -5.8362 -5.8361 -5.7279 -5.7279 -5.3420 -5.3420 -4.1118 -4.1116 -4.0030 -4.0030 -3.9933 -3.9931 -1.8601 -1.8600 -1.8450 -1.8450 3.8817 3.8818 4.8320 4.8322 4.8552 4.8554 4.9144 4.9146 k =-0.4432 0.2355 0.5019 ( 4892 PWs) bands (ev): -14.3205 -14.3205 -9.7219 -9.7219 -9.7167 -9.7166 -7.6742 -7.6742 -5.8406 -5.8405 -5.7161 -5.7161 -5.3457 -5.3456 -4.1215 -4.1213 -4.0064 -4.0063 -3.9914 -3.9911 -1.8699 -1.8698 -1.8466 -1.8466 3.8684 3.8685 4.8297 4.8299 4.8644 4.8645 4.9363 4.9365 k =-0.4318 0.2294 0.4890 ( 4888 PWs) bands (ev): -14.3216 -14.3216 -9.7207 -9.7207 -9.7134 -9.7134 -7.6717 -7.6717 -5.8459 -5.8459 -5.7022 -5.7022 -5.3499 -5.3499 -4.1329 -4.1328 -4.0104 -4.0103 -3.9892 -3.9889 -1.8815 -1.8814 -1.8486 -1.8486 3.8520 3.8521 4.8293 4.8295 4.8766 4.8768 4.9617 4.9619 k =-0.4205 0.2234 0.4761 ( 4892 PWs) bands (ev): -14.3229 -14.3229 -9.7194 -9.7193 -9.7095 -9.7095 -7.6687 -7.6687 -5.8522 -5.8521 -5.6866 -5.6866 -5.3544 -5.3544 -4.1461 -4.1460 -4.0151 -4.0150 -3.9867 -3.9864 -1.8946 -1.8945 -1.8510 -1.8510 3.8325 3.8326 4.8309 4.8311 4.8919 4.8921 4.9904 4.9906 k =-0.4091 0.2174 0.4632 ( 4888 PWs) bands (ev): -14.3243 -14.3243 -9.7176 -9.7176 -9.7051 -9.7051 -7.6654 -7.6654 -5.8593 -5.8593 -5.6697 -5.6697 -5.3589 -5.3588 -4.1608 -4.1607 -4.0205 -4.0204 -3.9840 -3.9838 -1.9091 -1.9090 -1.8537 -1.8536 3.8097 3.8098 4.8346 4.8349 4.9099 4.9101 5.0223 5.0225 k =-0.3977 0.2113 0.4504 ( 4880 PWs) bands (ev): -14.3260 -14.3260 -9.7156 -9.7156 -9.7002 -9.7002 -7.6616 -7.6616 -5.8672 -5.8672 -5.6522 -5.6522 -5.3628 -5.3627 -4.1770 -4.1768 -4.0265 -4.0264 -3.9812 -3.9809 -1.9247 -1.9246 -1.8566 -1.8566 3.7838 3.7839 4.8402 4.8405 4.9304 4.9306 5.0574 5.0576 k =-0.3864 0.2053 0.4375 ( 4876 PWs) bands (ev): -14.3278 -14.3278 -9.7132 -9.7132 -9.6948 -9.6948 -7.6575 -7.6575 -5.8759 -5.8759 -5.6351 -5.6351 -5.3653 -5.3653 -4.1943 -4.1942 -4.0331 -4.0331 -3.9781 -3.9778 -1.9412 -1.9411 -1.8599 -1.8599 3.7547 3.7549 4.8474 4.8478 4.9530 4.9532 5.0955 5.0957 k =-0.3750 0.1992 0.4246 ( 4868 PWs) bands (ev): -14.3298 -14.3298 -9.7104 -9.7103 -9.6888 -9.6888 -7.6530 -7.6530 -5.8854 -5.8853 -5.6197 -5.6197 -5.3655 -5.3654 -4.2128 -4.2126 -4.0404 -4.0403 -3.9749 -3.9746 -1.9582 -1.9581 -1.8634 -1.8634 3.7227 3.7228 4.8558 4.8562 4.9771 4.9773 5.1365 5.1368 k =-0.3636 0.1932 0.4118 ( 4880 PWs) bands (ev): -14.3319 -14.3319 -9.7071 -9.7071 -9.6825 -9.6825 -7.6483 -7.6483 -5.8955 -5.8954 -5.6075 -5.6075 -5.3620 -5.3620 -4.2320 -4.2320 -4.0482 -4.0481 -3.9716 -3.9713 -1.9755 -1.9753 -1.8672 -1.8672 3.6877 3.6879 4.8650 4.8654 5.0022 5.0023 5.1805 5.1808 k =-0.3523 0.1872 0.3989 ( 4876 PWs) bands (ev): -14.3342 -14.3342 -9.7034 -9.7034 -9.6756 -9.6756 -7.6432 -7.6432 -5.9062 -5.9061 -5.6000 -5.5999 -5.3537 -5.3536 -4.2520 -4.2519 -4.0565 -4.0564 -3.9681 -3.9678 -1.9928 -1.9926 -1.8713 -1.8713 3.6501 3.6503 4.8742 4.8747 5.0273 5.0274 5.2275 5.2277 k =-0.3409 0.1811 0.3860 ( 4874 PWs) bands (ev): -14.3366 -14.3366 -9.6992 -9.6991 -9.6684 -9.6684 -7.6379 -7.6378 -5.9175 -5.9174 -5.5980 -5.5980 -5.3397 -5.3396 -4.2723 -4.2722 -4.0653 -4.0652 -3.9644 -3.9642 -2.0098 -2.0096 -1.8755 -1.8755 3.6101 3.6103 4.8829 4.8835 5.0514 5.0515 5.2773 5.2775 k =-0.3295 0.1751 0.3732 ( 4870 PWs) bands (ev): -14.3392 -14.3392 -9.6944 -9.6944 -9.6608 -9.6608 -7.6323 -7.6323 -5.9292 -5.9292 -5.6020 -5.6019 -5.3201 -5.3200 -4.2927 -4.2927 -4.0745 -4.0744 -3.9607 -3.9606 -2.0263 -2.0261 -1.8799 -1.8799 3.5679 3.5681 4.8903 4.8910 5.0733 5.0734 5.3300 5.3302 k =-0.3182 0.1691 0.3603 ( 4874 PWs) bands (ev): -14.3419 -14.3419 -9.6891 -9.6891 -9.6529 -9.6529 -7.6265 -7.6265 -5.9414 -5.9414 -5.6113 -5.6112 -5.2957 -5.2956 -4.3131 -4.3130 -4.0841 -4.0840 -3.9570 -3.9568 -2.0420 -2.0419 -1.8845 -1.8845 3.5237 3.5239 4.8958 4.8965 5.0916 5.0917 5.3858 5.3860 k =-0.3068 0.1630 0.3474 ( 4866 PWs) bands (ev): -14.3447 -14.3447 -9.6833 -9.6832 -9.6446 -9.6446 -7.6206 -7.6206 -5.9540 -5.9539 -5.6252 -5.6251 -5.2676 -5.2675 -4.3330 -4.3329 -4.0941 -4.0940 -3.9532 -3.9531 -2.0567 -2.0566 -1.8893 -1.8892 3.4778 3.4781 4.8987 4.8994 5.1050 5.1051 5.4445 5.4447 k =-0.2955 0.1570 0.3346 ( 4865 PWs) bands (ev): -14.3475 -14.3475 -9.6768 -9.6768 -9.6361 -9.6361 -7.6146 -7.6146 -5.9669 -5.9668 -5.6429 -5.6427 -5.2369 -5.2368 -4.3522 -4.3522 -4.1044 -4.1042 -3.9494 -3.9493 -2.0702 -2.0701 -1.8941 -1.8941 3.4306 3.4309 4.8985 4.8992 5.1122 5.1122 5.5062 5.5064 k =-0.2841 0.1509 0.3217 ( 4857 PWs) bands (ev): -14.3505 -14.3505 -9.6698 -9.6698 -9.6273 -9.6273 -7.6085 -7.6085 -5.9800 -5.9799 -5.6636 -5.6634 -5.2047 -5.2045 -4.3704 -4.3704 -4.1149 -4.1148 -3.9456 -3.9455 -2.0823 -2.0822 -1.8990 -1.8990 3.3823 3.3826 4.8948 4.8957 5.1123 5.1123 5.5255 5.5255 k =-0.2727 0.1449 0.3088 ( 4865 PWs) bands (ev): -14.3535 -14.3535 -9.6623 -9.6623 -9.6184 -9.6184 -7.6023 -7.6023 -5.9932 -5.9932 -5.6868 -5.6867 -5.1716 -5.1715 -4.3874 -4.3873 -4.1256 -4.1255 -3.9419 -3.9418 -2.0929 -2.0928 -1.9040 -1.9040 3.3332 3.3335 4.8877 4.8886 5.1051 5.1051 5.5346 5.5347 k =-0.2614 0.1389 0.2960 ( 4873 PWs) bands (ev): -14.3565 -14.3565 -9.6542 -9.6542 -9.6094 -9.6094 -7.5961 -7.5961 -6.0066 -6.0066 -5.7122 -5.7121 -5.1385 -5.1384 -4.4027 -4.4026 -4.1364 -4.1363 -3.9383 -3.9382 -2.1018 -2.1017 -1.9091 -1.9091 3.2837 3.2839 4.8772 4.8781 5.0908 5.0908 5.5381 5.5381 k =-0.2500 0.1328 0.2831 ( 4887 PWs) bands (ev): -14.3596 -14.3596 -9.6456 -9.6455 -9.6002 -9.6002 -7.5899 -7.5899 -6.0201 -6.0200 -5.7394 -5.7393 -5.1060 -5.1059 -4.4160 -4.4160 -4.1474 -4.1473 -3.9348 -3.9347 -2.1088 -2.1088 -1.9142 -1.9141 3.2338 3.2341 4.8637 4.8646 5.0702 5.0702 5.5353 5.5353 k =-0.2386 0.1268 0.2702 ( 4883 PWs) bands (ev): -14.3627 -14.3627 -9.6364 -9.6364 -9.5910 -9.5910 -7.5838 -7.5838 -6.0334 -6.0334 -5.7681 -5.7679 -5.0747 -5.0746 -4.4271 -4.4271 -4.1584 -4.1582 -3.9314 -3.9314 -2.1140 -2.1140 -1.9192 -1.9192 3.1841 3.1844 4.8475 4.8484 5.0444 5.0444 5.5256 5.5257 k =-0.2273 0.1208 0.2574 ( 4887 PWs) bands (ev): -14.3658 -14.3658 -9.6268 -9.6268 -9.5818 -9.5818 -7.5778 -7.5778 -6.0467 -6.0467 -5.7979 -5.7978 -5.0451 -5.0450 -4.4358 -4.4357 -4.1693 -4.1692 -3.9282 -3.9282 -2.1173 -2.1173 -1.9242 -1.9242 3.1347 3.1350 4.8291 4.8300 5.0145 5.0145 5.5089 5.5090 k =-0.2159 0.1147 0.2445 ( 4883 PWs) bands (ev): -14.3689 -14.3689 -9.6168 -9.6168 -9.5726 -9.5726 -7.5718 -7.5718 -6.0599 -6.0598 -5.8287 -5.8286 -5.0178 -5.0177 -4.4416 -4.4415 -4.1801 -4.1800 -3.9251 -3.9251 -2.1186 -2.1186 -1.9292 -1.9291 3.0859 3.0862 4.8091 4.8100 4.9816 4.9816 5.4852 5.4853 k =-0.2045 0.1087 0.2316 ( 4881 PWs) bands (ev): -14.3720 -14.3720 -9.6065 -9.6064 -9.5635 -9.5635 -7.5661 -7.5661 -6.0727 -6.0727 -5.8601 -5.8600 -4.9930 -4.9930 -4.4445 -4.4444 -4.1908 -4.1907 -3.9223 -3.9223 -2.1180 -2.1180 -1.9340 -1.9340 3.0380 3.0383 4.7880 4.7888 4.9468 4.9468 5.4550 5.4551 k =-0.1932 0.1026 0.2188 ( 4883 PWs) bands (ev): -14.3750 -14.3750 -9.5959 -9.5958 -9.5546 -9.5546 -7.5605 -7.5605 -6.0853 -6.0853 -5.8919 -5.8918 -4.9712 -4.9712 -4.4444 -4.4443 -4.2013 -4.2012 -3.9197 -3.9196 -2.1156 -2.1155 -1.9388 -1.9388 2.9912 2.9915 4.7661 4.7668 4.9108 4.9108 5.4192 5.4193 k =-0.1818 0.0966 0.2059 ( 4883 PWs) bands (ev): -14.3779 -14.3779 -9.5850 -9.5850 -9.5458 -9.5458 -7.5552 -7.5552 -6.0976 -6.0975 -5.9238 -5.9237 -4.9525 -4.9524 -4.4413 -4.4412 -4.2116 -4.2115 -3.9173 -3.9172 -2.1114 -2.1113 -1.9434 -1.9434 2.9457 2.9460 4.7439 4.7446 4.8745 4.8745 5.3788 5.3789 k =-0.1705 0.0906 0.1930 ( 4887 PWs) bands (ev): -14.3808 -14.3808 -9.5741 -9.5741 -9.5373 -9.5373 -7.5501 -7.5501 -6.1094 -6.1093 -5.9556 -5.9555 -4.9368 -4.9368 -4.4356 -4.4355 -4.2215 -4.2214 -3.9151 -3.9150 -2.1055 -2.1054 -1.9479 -1.9479 2.9017 2.9020 4.7217 4.7224 4.8383 4.8383 5.3349 5.3350 k =-0.1591 0.0845 0.1802 ( 4889 PWs) bands (ev): -14.3835 -14.3835 -9.5631 -9.5631 -9.5290 -9.5290 -7.5453 -7.5453 -6.1207 -6.1207 -5.9869 -5.9868 -4.9240 -4.9240 -4.4274 -4.4273 -4.2311 -4.2310 -3.9131 -3.9131 -2.0982 -2.0981 -1.9522 -1.9522 2.8596 2.8598 4.6999 4.7005 4.8029 4.8029 5.2886 5.2887 k =-0.1477 0.0785 0.1673 ( 4897 PWs) bands (ev): -14.3862 -14.3862 -9.5522 -9.5522 -9.5211 -9.5211 -7.5408 -7.5408 -6.1316 -6.1315 -6.0175 -6.0174 -4.9140 -4.9140 -4.4173 -4.4172 -4.2403 -4.2402 -3.9114 -3.9113 -2.0896 -2.0894 -1.9563 -1.9563 2.8194 2.8196 4.6787 4.6793 4.7687 4.7687 5.2409 5.2409 k =-0.1364 0.0725 0.1544 ( 4893 PWs) bands (ev): -14.3887 -14.3887 -9.5415 -9.5415 -9.5136 -9.5136 -7.5366 -7.5365 -6.1418 -6.1418 -6.0471 -6.0470 -4.9062 -4.9062 -4.4058 -4.4057 -4.2489 -4.2489 -3.9098 -3.9097 -2.0799 -2.0798 -1.9602 -1.9602 2.7813 2.7816 4.6584 4.6589 4.7359 4.7359 5.1927 5.1928 k =-0.1250 0.0664 0.1415 ( 4897 PWs) bands (ev): -14.3911 -14.3911 -9.5311 -9.5311 -9.5064 -9.5064 -7.5327 -7.5327 -6.1515 -6.1514 -6.0755 -6.0754 -4.9004 -4.9004 -4.3934 -4.3933 -4.2571 -4.2571 -3.9085 -3.9084 -2.0695 -2.0693 -1.9639 -1.9639 2.7456 2.7459 4.6391 4.6396 4.7050 4.7050 5.1450 5.1450 k =-0.1136 0.0604 0.1287 ( 4913 PWs) bands (ev): -14.3933 -14.3933 -9.5211 -9.5211 -9.4998 -9.4998 -7.5291 -7.5291 -6.1604 -6.1604 -6.1024 -6.1023 -4.8963 -4.8962 -4.3806 -4.3805 -4.2648 -4.2647 -3.9073 -3.9072 -2.0585 -2.0584 -1.9673 -1.9673 2.7124 2.7126 4.6210 4.6215 4.6760 4.6761 5.0985 5.0985 k =-0.1023 0.0543 0.1158 ( 4923 PWs) bands (ev): -14.3954 -14.3954 -9.5116 -9.5116 -9.4936 -9.4936 -7.5259 -7.5259 -6.1687 -6.1687 -6.1275 -6.1274 -4.8933 -4.8933 -4.3679 -4.3678 -4.2718 -4.2717 -3.9063 -3.9062 -2.0474 -2.0473 -1.9704 -1.9704 2.6819 2.6821 4.6044 4.6048 4.6494 4.6494 5.0540 5.0541 k =-0.0909 0.0483 0.1029 ( 4923 PWs) bands (ev): -14.3972 -14.3972 -9.5027 -9.5027 -9.4880 -9.4880 -7.5231 -7.5230 -6.1762 -6.1761 -6.1507 -6.1506 -4.8913 -4.8913 -4.3556 -4.3555 -4.2782 -4.2782 -3.9054 -3.9053 -2.0363 -2.0362 -1.9733 -1.9733 2.6542 2.6543 4.5892 4.5896 4.6251 4.6251 5.0123 5.0123 k =-0.0795 0.0423 0.0901 ( 4935 PWs) bands (ev): -14.3989 -14.3989 -9.4946 -9.4946 -9.4829 -9.4829 -7.5206 -7.5206 -6.1829 -6.1828 -6.1716 -6.1716 -4.8900 -4.8899 -4.3442 -4.3441 -4.2840 -4.2839 -3.9046 -3.9046 -2.0257 -2.0256 -1.9758 -1.9758 2.6294 2.6295 4.5756 4.5760 4.6033 4.6034 4.9739 4.9739 k =-0.0682 0.0362 0.0772 ( 4939 PWs) bands (ev): -14.4004 -14.4004 -9.4873 -9.4873 -9.4785 -9.4785 -7.5184 -7.5184 -6.1902 -6.1902 -6.1887 -6.1887 -4.8892 -4.8891 -4.3338 -4.3338 -4.2890 -4.2890 -3.9040 -3.9039 -2.0157 -2.0156 -1.9781 -1.9781 2.6076 2.6078 4.5638 4.5641 4.5843 4.5843 4.9394 4.9394 k =-0.0568 0.0302 0.0643 ( 4939 PWs) bands (ev): -14.4017 -14.4017 -9.4809 -9.4809 -9.4747 -9.4747 -7.5166 -7.5166 -6.2062 -6.2062 -6.1938 -6.1937 -4.8887 -4.8887 -4.3248 -4.3247 -4.2933 -4.2933 -3.9035 -3.9034 -2.0067 -2.0067 -1.9800 -1.9800 2.5891 2.5892 4.5536 4.5539 4.5680 4.5680 4.9093 4.9093 k =-0.0455 0.0242 0.0515 ( 4935 PWs) bands (ev): -14.4027 -14.4027 -9.4756 -9.4756 -9.4715 -9.4715 -7.5151 -7.5151 -6.2196 -6.2195 -6.1979 -6.1979 -4.8884 -4.8884 -4.3172 -4.3171 -4.2968 -4.2968 -3.9031 -3.9030 -1.9990 -1.9990 -1.9816 -1.9815 2.5738 2.5739 4.5453 4.5455 4.5546 4.5546 4.8840 4.8840 k =-0.0341 0.0181 0.0386 ( 4939 PWs) bands (ev): -14.4035 -14.4035 -9.4714 -9.4714 -9.4691 -9.4691 -7.5140 -7.5140 -6.2301 -6.2300 -6.2012 -6.2011 -4.8883 -4.8883 -4.3111 -4.3111 -4.2996 -4.2996 -3.9027 -3.9027 -1.9928 -1.9927 -1.9828 -1.9828 2.5618 2.5619 4.5388 4.5390 4.5441 4.5441 4.8639 4.8639 k =-0.0227 0.0121 0.0257 ( 4945 PWs) bands (ev): -14.4041 -14.4041 -9.4683 -9.4683 -9.4673 -9.4673 -7.5132 -7.5132 -6.2376 -6.2376 -6.2035 -6.2035 -4.8883 -4.8883 -4.3068 -4.3068 -4.3017 -4.3016 -3.9025 -3.9025 -1.9882 -1.9881 -1.9837 -1.9837 2.5532 2.5532 4.5341 4.5342 4.5366 4.5366 4.8494 4.8494 k =-0.0114 0.0060 0.0129 ( 4945 PWs) bands (ev): -14.4045 -14.4045 -9.4665 -9.4665 -9.4662 -9.4662 -7.5127 -7.5127 -6.2422 -6.2422 -6.2049 -6.2049 -4.8883 -4.8883 -4.3041 -4.3041 -4.3029 -4.3028 -3.9024 -3.9024 -1.9854 -1.9853 -1.9842 -1.9842 2.5480 2.5480 4.5312 4.5313 4.5322 4.5322 4.8406 4.8406 k = 0.0000 0.0000 0.0000 ( 4951 PWs) bands (ev): -14.4046 -14.4046 -9.4659 -9.4659 -9.4658 -9.4658 -7.5125 -7.5125 -6.2437 -6.2437 -6.2054 -6.2054 -4.8883 -4.8883 -4.3034 -4.3034 -4.3032 -4.3032 -3.9023 -3.9023 -1.9845 -1.9845 -1.9843 -1.9843 2.5463 2.5463 4.5301 4.5301 4.5309 4.5309 4.8376 4.8376 k = 0.0000 0.0000 0.0000 ( 4951 PWs) bands (ev): -14.4046 -14.4046 -9.4659 -9.4659 -9.4658 -9.4658 -7.5125 -7.5125 -6.2437 -6.2437 -6.2054 -6.2054 -4.8883 -4.8883 -4.3034 -4.3034 -4.3032 -4.3032 -3.9023 -3.9023 -1.9845 -1.9845 -1.9843 -1.9843 2.5463 2.5463 4.5301 4.5301 4.5309 4.5309 4.8376 4.8376 k = 0.0085 0.0160-0.0000 ( 4947 PWs) bands (ev): -14.4045 -14.4045 -9.4660 -9.4660 -9.4660 -9.4660 -7.5140 -7.5140 -6.2427 -6.2427 -6.2051 -6.2051 -4.8890 -4.8890 -4.3033 -4.3033 -4.3032 -4.3032 -3.9005 -3.9005 -1.9846 -1.9846 -1.9844 -1.9844 2.5467 2.5467 4.5318 4.5318 4.5326 4.5326 4.8369 4.8369 k = 0.0170 0.0320-0.0000 ( 4947 PWs) bands (ev): -14.4041 -14.4041 -9.4664 -9.4664 -9.4664 -9.4664 -7.5184 -7.5184 -6.2398 -6.2398 -6.2043 -6.2043 -4.8910 -4.8910 -4.3033 -4.3033 -4.3031 -4.3031 -3.8948 -3.8948 -1.9850 -1.9850 -1.9848 -1.9848 2.5482 2.5482 4.5370 4.5370 4.5378 4.5378 4.8346 4.8346 k = 0.0255 0.0480-0.0000 ( 4939 PWs) bands (ev): -14.4034 -14.4034 -9.4671 -9.4671 -9.4670 -9.4670 -7.5256 -7.5256 -6.2350 -6.2350 -6.2029 -6.2029 -4.8944 -4.8944 -4.3033 -4.3033 -4.3031 -4.3031 -3.8856 -3.8856 -1.9856 -1.9856 -1.9854 -1.9854 2.5505 2.5505 4.5455 4.5455 4.5463 4.5463 4.8308 4.8308 k = 0.0340 0.0640-0.0000 ( 4919 PWs) bands (ev): -14.4026 -14.4026 -9.4680 -9.4680 -9.4679 -9.4679 -7.5354 -7.5354 -6.2283 -6.2283 -6.2010 -6.2010 -4.8991 -4.8991 -4.3032 -4.3032 -4.3030 -4.3030 -3.8727 -3.8727 -1.9865 -1.9865 -1.9862 -1.9862 2.5539 2.5539 4.5573 4.5573 4.5581 4.5581 4.8255 4.8255 k = 0.0425 0.0800-0.0000 ( 4907 PWs) bands (ev): -14.4015 -14.4015 -9.4692 -9.4692 -9.4691 -9.4691 -7.5478 -7.5478 -6.2200 -6.2200 -6.1985 -6.1985 -4.9052 -4.9052 -4.3030 -4.3030 -4.3029 -4.3029 -3.8565 -3.8565 -1.9875 -1.9875 -1.9873 -1.9873 2.5582 2.5582 4.5723 4.5723 4.5730 4.5730 4.8187 4.8187 k = 0.0510 0.0960-0.0000 ( 4915 PWs) bands (ev): -14.4001 -14.4001 -9.4706 -9.4706 -9.4706 -9.4706 -7.5624 -7.5624 -6.2101 -6.2101 -6.1956 -6.1956 -4.9126 -4.9126 -4.3029 -4.3029 -4.3027 -4.3027 -3.8371 -3.8371 -1.9888 -1.9888 -1.9885 -1.9885 2.5635 2.5635 4.5902 4.5902 4.5910 4.5910 4.8104 4.8104 k = 0.0595 0.1120-0.0000 ( 4919 PWs) bands (ev): -14.3986 -14.3986 -9.4724 -9.4724 -9.4723 -9.4723 -7.5791 -7.5791 -6.1986 -6.1986 -6.1922 -6.1922 -4.9213 -4.9213 -4.3026 -4.3026 -4.3024 -4.3024 -3.8148 -3.8148 -1.9902 -1.9902 -1.9899 -1.9899 2.5698 2.5698 4.6109 4.6109 4.6117 4.6117 4.8006 4.8006 k = 0.0680 0.1280-0.0000 ( 4919 PWs) bands (ev): -14.3968 -14.3968 -9.4744 -9.4744 -9.4743 -9.4743 -7.5974 -7.5974 -6.1882 -6.1882 -6.1859 -6.1859 -4.9311 -4.9311 -4.3023 -4.3023 -4.3021 -4.3021 -3.7897 -3.7897 -1.9917 -1.9917 -1.9914 -1.9914 2.5771 2.5771 4.6342 4.6342 4.6350 4.6350 4.7893 4.7893 k = 0.0765 0.1440-0.0000 ( 4911 PWs) bands (ev): -14.3948 -14.3948 -9.4767 -9.4767 -9.4766 -9.4766 -7.6172 -7.6172 -6.1837 -6.1837 -6.1719 -6.1719 -4.9422 -4.9422 -4.3018 -4.3018 -4.3016 -4.3016 -3.7623 -3.7623 -1.9933 -1.9933 -1.9931 -1.9931 2.5855 2.5855 4.6597 4.6597 4.6605 4.6605 4.7765 4.7765 k = 0.0850 0.1600-0.0000 ( 4911 PWs) bands (ev): -14.3927 -14.3927 -9.4793 -9.4793 -9.4792 -9.4792 -7.6382 -7.6382 -6.1788 -6.1788 -6.1568 -6.1568 -4.9545 -4.9545 -4.3012 -4.3012 -4.3010 -4.3010 -3.7327 -3.7327 -1.9950 -1.9950 -1.9947 -1.9947 2.5950 2.5950 4.6873 4.6873 4.6881 4.6881 4.7624 4.7624 k = 0.0935 0.1760-0.0000 ( 4911 PWs) bands (ev): -14.3904 -14.3904 -9.4821 -9.4821 -9.4820 -9.4820 -7.6601 -7.6601 -6.1734 -6.1734 -6.1408 -6.1408 -4.9678 -4.9678 -4.3004 -4.3004 -4.3002 -4.3002 -3.7015 -3.7015 -1.9966 -1.9966 -1.9964 -1.9964 2.6057 2.6057 4.7165 4.7165 4.7173 4.7173 4.7470 4.7470 k = 0.1020 0.1920-0.0000 ( 4911 PWs) bands (ev): -14.3879 -14.3879 -9.4852 -9.4852 -9.4851 -9.4851 -7.6826 -7.6826 -6.1675 -6.1675 -6.1239 -6.1239 -4.9822 -4.9822 -4.2994 -4.2994 -4.2992 -4.2992 -3.6690 -3.6690 -1.9983 -1.9983 -1.9980 -1.9980 2.6174 2.6174 4.7304 4.7304 4.7471 4.7471 4.7479 4.7479 k = 0.1105 0.2081-0.0000 ( 4915 PWs) bands (ev): -14.3853 -14.3853 -9.4886 -9.4886 -9.4885 -9.4885 -7.7055 -7.7055 -6.1613 -6.1613 -6.1062 -6.1062 -4.9977 -4.9977 -4.2982 -4.2982 -4.2980 -4.2980 -3.6355 -3.6355 -1.9999 -1.9999 -1.9996 -1.9996 2.6304 2.6304 4.7128 4.7128 4.7786 4.7786 4.7795 4.7795 k = 0.1190 0.2241-0.0000 ( 4923 PWs) bands (ev): -14.3825 -14.3825 -9.4922 -9.4922 -9.4922 -9.4922 -7.7284 -7.7284 -6.1546 -6.1546 -6.0878 -6.0878 -5.0141 -5.0141 -4.2967 -4.2967 -4.2965 -4.2965 -3.6014 -3.6014 -2.0013 -2.0013 -2.0011 -2.0011 2.6445 2.6445 4.6943 4.6943 4.8108 4.8108 4.8116 4.8116 k = 0.1275 0.2401-0.0000 ( 4923 PWs) bands (ev): -14.3797 -14.3797 -9.4961 -9.4961 -9.4961 -9.4961 -7.7512 -7.7512 -6.1475 -6.1475 -6.0687 -6.0687 -5.0314 -5.0314 -4.2949 -4.2949 -4.2948 -4.2948 -3.5672 -3.5672 -2.0027 -2.0027 -2.0024 -2.0024 2.6599 2.6599 4.6751 4.6751 4.8432 4.8432 4.8441 4.8441 k = 0.1361 0.2561-0.0000 ( 4931 PWs) bands (ev): -14.3768 -14.3768 -9.5003 -9.5003 -9.5003 -9.5003 -7.7737 -7.7737 -6.1400 -6.1400 -6.0491 -6.0491 -5.0496 -5.0496 -4.2928 -4.2928 -4.2927 -4.2927 -3.5333 -3.5333 -2.0038 -2.0038 -2.0035 -2.0035 2.6766 2.6766 4.6555 4.6555 4.8755 4.8755 4.8764 4.8764 k = 0.1446 0.2721-0.0000 ( 4915 PWs) bands (ev): -14.3737 -14.3737 -9.5048 -9.5048 -9.5047 -9.5047 -7.7956 -7.7956 -6.1321 -6.1321 -6.0290 -6.0290 -5.0685 -5.0685 -4.2903 -4.2903 -4.2902 -4.2902 -3.5000 -3.5000 -2.0047 -2.0047 -2.0045 -2.0045 2.6945 2.6945 4.6357 4.6357 4.9073 4.9073 4.9081 4.9081 k = 0.1531 0.2881-0.0000 ( 4915 PWs) bands (ev): -14.3707 -14.3707 -9.5095 -9.5095 -9.5094 -9.5094 -7.8168 -7.8168 -6.1239 -6.1239 -6.0085 -6.0085 -5.0882 -5.0882 -4.2875 -4.2875 -4.2873 -4.2873 -3.4678 -3.4678 -2.0054 -2.0054 -2.0051 -2.0051 2.7137 2.7137 4.6160 4.6160 4.9382 4.9382 4.9391 4.9391 k = 0.1616 0.3041-0.0000 ( 4915 PWs) bands (ev): -14.3676 -14.3676 -9.5145 -9.5145 -9.5144 -9.5144 -7.8370 -7.8370 -6.1154 -6.1154 -5.9875 -5.9875 -5.1085 -5.1085 -4.2842 -4.2842 -4.2841 -4.2841 -3.4371 -3.4371 -2.0058 -2.0058 -2.0055 -2.0055 2.7341 2.7341 4.5967 4.5967 4.9679 4.9679 4.9688 4.9688 k = 0.1701 0.3201-0.0000 ( 4907 PWs) bands (ev): -14.3645 -14.3645 -9.5197 -9.5197 -9.5196 -9.5196 -7.8562 -7.8562 -6.1067 -6.1067 -5.9662 -5.9662 -5.1293 -5.1293 -4.2805 -4.2805 -4.2804 -4.2804 -3.4082 -3.4082 -2.0059 -2.0059 -2.0056 -2.0056 2.7559 2.7559 4.5782 4.5782 4.9962 4.9962 4.9970 4.9970 k = 0.1786 0.3361-0.0000 ( 4903 PWs) bands (ev): -14.3614 -14.3614 -9.5251 -9.5251 -9.5251 -9.5251 -7.8742 -7.8742 -6.0976 -6.0976 -5.9446 -5.9446 -5.1507 -5.1507 -4.2764 -4.2764 -4.2763 -4.2763 -3.3816 -3.3816 -2.0056 -2.0056 -2.0053 -2.0053 2.7790 2.7790 4.5606 4.5606 5.0226 5.0226 5.0235 5.0235 k = 0.1871 0.3521-0.0000 ( 4911 PWs) bands (ev): -14.3584 -14.3584 -9.5308 -9.5308 -9.5307 -9.5307 -7.8908 -7.8908 -6.0884 -6.0884 -5.9227 -5.9227 -5.1726 -5.1726 -4.2719 -4.2719 -4.2717 -4.2717 -3.3577 -3.3577 -2.0050 -2.0050 -2.0047 -2.0047 2.8033 2.8033 4.5444 4.5444 5.0471 5.0471 5.0480 5.0480 k = 0.1956 0.3681-0.0000 ( 4895 PWs) bands (ev): -14.3553 -14.3553 -9.5367 -9.5367 -9.5366 -9.5366 -7.9060 -7.9060 -6.0789 -6.0789 -5.9006 -5.9006 -5.1948 -5.1948 -4.2668 -4.2668 -4.2666 -4.2666 -3.3366 -3.3366 -2.0040 -2.0040 -2.0038 -2.0038 2.8290 2.8290 4.5299 4.5299 5.0694 5.0694 5.0702 5.0702 k = 0.2041 0.3841-0.0000 ( 4907 PWs) bands (ev): -14.3524 -14.3524 -9.5428 -9.5428 -9.5427 -9.5427 -7.9197 -7.9197 -6.0693 -6.0693 -5.8782 -5.8782 -5.2173 -5.2173 -4.2613 -4.2613 -4.2611 -4.2611 -3.3188 -3.3188 -2.0027 -2.0027 -2.0024 -2.0024 2.8559 2.8559 4.5172 4.5172 5.0893 5.0893 5.0902 5.0902 k = 0.2126 0.4001-0.0000 ( 4907 PWs) bands (ev): -14.3495 -14.3495 -9.5491 -9.5491 -9.5490 -9.5490 -7.9318 -7.9318 -6.0595 -6.0595 -5.8558 -5.8558 -5.2400 -5.2400 -4.2553 -4.2553 -4.2551 -4.2551 -3.3044 -3.3044 -2.0009 -2.0009 -2.0007 -2.0007 2.8841 2.8841 4.5067 4.5067 5.1067 5.1067 5.1076 5.1076 k = 0.2211 0.4161-0.0000 ( 4915 PWs) bands (ev): -14.3467 -14.3467 -9.5556 -9.5556 -9.5555 -9.5555 -7.9422 -7.9422 -6.0496 -6.0496 -5.8332 -5.8332 -5.2630 -5.2630 -4.2488 -4.2488 -4.2486 -4.2486 -3.2938 -3.2938 -1.9988 -1.9988 -1.9985 -1.9985 2.9135 2.9135 4.4986 4.4986 5.1217 5.1217 5.1225 5.1225 k = 0.2296 0.4321-0.0000 ( 4915 PWs) bands (ev): -14.3440 -14.3440 -9.5622 -9.5622 -9.5621 -9.5621 -7.9509 -7.9509 -6.0396 -6.0396 -5.8106 -5.8106 -5.2860 -5.2860 -4.2418 -4.2418 -4.2416 -4.2416 -3.2870 -3.2870 -1.9962 -1.9962 -1.9960 -1.9960 2.9440 2.9440 4.4929 4.4929 5.1341 5.1341 5.1349 5.1349 k = 0.2381 0.4481-0.0000 ( 4915 PWs) bands (ev): -14.3414 -14.3414 -9.5690 -9.5690 -9.5689 -9.5689 -7.9578 -7.9578 -6.0295 -6.0295 -5.7879 -5.7879 -5.3091 -5.3091 -4.2343 -4.2343 -4.2342 -4.2342 -3.2843 -3.2843 -1.9933 -1.9933 -1.9930 -1.9930 2.9757 2.9757 4.4899 4.4899 5.1439 5.1439 5.1447 5.1447 k = 0.2466 0.4641-0.0000 ( 4931 PWs) bands (ev): -14.3390 -14.3390 -9.5759 -9.5759 -9.5758 -9.5758 -7.9629 -7.9629 -6.0194 -6.0194 -5.7652 -5.7652 -5.3321 -5.3321 -4.2264 -4.2264 -4.2263 -4.2263 -3.2856 -3.2856 -1.9899 -1.9899 -1.9897 -1.9897 3.0085 3.0085 4.4896 4.4896 5.1513 5.1513 5.1521 5.1521 k = 0.2551 0.4801-0.0000 ( 4927 PWs) bands (ev): -14.3366 -14.3366 -9.5829 -9.5829 -9.5828 -9.5828 -7.9662 -7.9662 -6.0093 -6.0093 -5.7427 -5.7427 -5.3550 -5.3550 -4.2181 -4.2181 -4.2180 -4.2180 -3.2910 -3.2910 -1.9862 -1.9862 -1.9859 -1.9859 3.0424 3.0424 4.4919 4.4919 5.1561 5.1561 5.1569 5.1569 k = 0.2636 0.4961-0.0000 ( 4919 PWs) bands (ev): -14.3344 -14.3344 -9.5900 -9.5900 -9.5899 -9.5899 -7.9676 -7.9676 -5.9993 -5.9993 -5.7202 -5.7202 -5.3778 -5.3778 -4.2094 -4.2094 -4.2092 -4.2092 -3.3005 -3.3005 -1.9820 -1.9820 -1.9818 -1.9818 3.0772 3.0772 4.4969 4.4969 5.1587 5.1587 5.1594 5.1594 k = 0.2721 0.5121-0.0000 ( 4911 PWs) bands (ev): -14.3324 -14.3324 -9.5971 -9.5971 -9.5970 -9.5970 -7.9673 -7.9673 -5.9893 -5.9893 -5.6978 -5.6978 -5.4002 -5.4002 -4.2002 -4.2002 -4.2001 -4.2001 -3.3141 -3.3141 -1.9775 -1.9775 -1.9772 -1.9772 3.1129 3.1129 4.5043 4.5043 5.1589 5.1589 5.1596 5.1596 k = 0.2806 0.5281-0.0000 ( 4907 PWs) bands (ev): -14.3305 -14.3305 -9.6043 -9.6043 -9.6042 -9.6042 -7.9652 -7.9652 -5.9793 -5.9793 -5.6757 -5.6757 -5.4225 -5.4225 -4.1908 -4.1908 -4.1906 -4.1906 -3.3315 -3.3315 -1.9726 -1.9726 -1.9724 -1.9724 3.1494 3.1494 4.5141 4.5141 5.1442 5.1442 5.1569 5.1570 k = 0.2891 0.5441-0.0000 ( 4907 PWs) bands (ev): -14.3287 -14.3287 -9.6114 -9.6114 -9.6114 -9.6114 -7.9615 -7.9615 -5.9695 -5.9695 -5.6539 -5.6539 -5.4444 -5.4444 -4.1811 -4.1811 -4.1809 -4.1809 -3.3527 -3.3527 -1.9674 -1.9674 -1.9672 -1.9672 3.1867 3.1867 4.5261 4.5261 5.1150 5.1150 5.1529 5.1530 k = 0.2976 0.5601-0.0000 ( 4915 PWs) bands (ev): -14.3271 -14.3271 -9.6186 -9.6186 -9.6186 -9.6186 -7.9560 -7.9560 -5.9598 -5.9598 -5.6323 -5.6323 -5.4658 -5.4658 -4.1711 -4.1711 -4.1709 -4.1709 -3.3773 -3.3773 -1.9619 -1.9619 -1.9617 -1.9617 3.2246 3.2246 4.5400 4.5400 5.0879 5.0879 5.1470 5.1472 k = 0.3061 0.5761-0.0000 ( 4899 PWs) bands (ev): -14.3256 -14.3256 -9.6257 -9.6257 -9.6257 -9.6257 -7.9489 -7.9489 -5.9503 -5.9503 -5.6111 -5.6111 -5.4868 -5.4868 -4.1609 -4.1609 -4.1607 -4.1607 -3.4052 -3.4052 -1.9561 -1.9561 -1.9558 -1.9558 3.2631 3.2631 4.5557 4.5557 5.0629 5.0629 5.1392 5.1393 k = 0.3146 0.5922-0.0000 ( 4911 PWs) bands (ev): -14.3243 -14.3243 -9.6328 -9.6328 -9.6328 -9.6328 -7.9404 -7.9404 -5.9410 -5.9410 -5.5904 -5.5904 -5.5074 -5.5074 -4.1505 -4.1505 -4.1503 -4.1503 -3.4361 -3.4361 -1.9500 -1.9500 -1.9498 -1.9498 3.3019 3.3019 4.5729 4.5729 5.0398 5.0398 5.1297 5.1297 k = 0.3231 0.6082-0.0000 ( 4907 PWs) bands (ev): -14.3232 -14.3232 -9.6398 -9.6398 -9.6397 -9.6397 -7.9303 -7.9303 -5.9319 -5.9319 -5.5701 -5.5701 -5.5273 -5.5273 -4.1401 -4.1401 -4.1399 -4.1399 -3.4696 -3.4696 -1.9437 -1.9437 -1.9435 -1.9435 3.3411 3.3411 4.5915 4.5915 5.0187 5.0187 5.1187 5.1187 k = 0.3316 0.6242-0.0000 ( 4907 PWs) bands (ev): -14.3221 -14.3221 -9.6466 -9.6466 -9.6466 -9.6466 -7.9190 -7.9190 -5.9230 -5.9230 -5.5503 -5.5503 -5.5466 -5.5466 -4.1296 -4.1296 -4.1294 -4.1294 -3.5054 -3.5054 -1.9372 -1.9372 -1.9370 -1.9370 3.3804 3.3804 4.6113 4.6113 4.9994 4.9994 5.1062 5.1062 k = 0.3401 0.6402-0.0000 ( 4891 PWs) bands (ev): -14.3212 -14.3212 -9.6533 -9.6533 -9.6533 -9.6533 -7.9065 -7.9065 -5.9144 -5.9144 -5.5653 -5.5653 -5.5311 -5.5311 -4.1190 -4.1190 -4.1189 -4.1189 -3.5431 -3.5431 -1.9306 -1.9306 -1.9304 -1.9304 3.4197 3.4197 4.6320 4.6320 4.9819 4.9819 5.0925 5.0925 k = 0.3486 0.6562-0.0000 ( 4903 PWs) bands (ev): -14.3205 -14.3205 -9.6599 -9.6599 -9.6598 -9.6598 -7.8929 -7.8929 -5.9061 -5.9061 -5.5833 -5.5833 -5.5125 -5.5125 -4.1087 -4.1087 -4.1085 -4.1085 -3.5824 -3.5824 -1.9239 -1.9239 -1.9237 -1.9237 3.4589 3.4589 4.6536 4.6536 4.9661 4.9661 5.0776 5.0776 k = 0.3571 0.6722-0.0000 ( 4903 PWs) bands (ev): -14.3199 -14.3199 -9.6662 -9.6662 -9.6662 -9.6662 -7.8784 -7.8784 -5.8982 -5.8982 -5.6005 -5.6005 -5.4946 -5.4946 -4.0984 -4.0984 -4.0982 -4.0982 -3.6228 -3.6228 -1.9171 -1.9171 -1.9169 -1.9169 3.4978 3.4978 4.6758 4.6758 4.9519 4.9519 5.0617 5.0617 k = 0.3656 0.6882-0.0000 ( 4919 PWs) bands (ev): -14.3193 -14.3193 -9.6723 -9.6723 -9.6723 -9.6723 -7.8632 -7.8632 -5.8906 -5.8906 -5.6170 -5.6170 -5.4774 -5.4774 -4.0883 -4.0883 -4.0881 -4.0881 -3.6640 -3.6640 -1.9102 -1.9102 -1.9101 -1.9101 3.5361 3.5361 4.6985 4.6985 4.9391 4.9391 5.0451 5.0451 k = 0.3741 0.7042-0.0000 ( 4907 PWs) bands (ev): -14.3189 -14.3189 -9.6782 -9.6782 -9.6782 -9.6782 -7.8474 -7.8474 -5.8833 -5.8833 -5.6326 -5.6326 -5.4610 -5.4610 -4.0785 -4.0785 -4.0783 -4.0783 -3.7053 -3.7053 -1.9035 -1.9035 -1.9033 -1.9033 3.5738 3.5738 4.7217 4.7217 4.9279 4.9279 5.0278 5.0278 k = 0.3826 0.7202-0.0000 ( 4899 PWs) bands (ev): -14.3185 -14.3185 -9.6838 -9.6838 -9.6838 -9.6838 -7.8312 -7.8312 -5.8764 -5.8764 -5.6474 -5.6474 -5.4454 -5.4454 -4.0690 -4.0690 -4.0688 -4.0688 -3.7466 -3.7466 -1.8968 -1.8968 -1.8966 -1.8966 3.6106 3.6106 4.7451 4.7451 4.9179 4.9179 5.0101 5.0101 k = 0.3911 0.7362-0.0000 ( 4895 PWs) bands (ev): -14.3183 -14.3183 -9.6892 -9.6892 -9.6891 -9.6891 -7.8149 -7.8149 -5.8699 -5.8699 -5.6612 -5.6612 -5.4307 -5.4307 -4.0599 -4.0599 -4.0596 -4.0596 -3.7873 -3.7873 -1.8902 -1.8902 -1.8901 -1.8901 3.6463 3.6463 4.7686 4.7686 4.9092 4.9092 4.9923 4.9923 k = 0.3911 0.7362-0.0000 ( 4895 PWs) bands (ev): -14.3183 -14.3183 -9.6892 -9.6892 -9.6891 -9.6891 -7.8149 -7.8149 -5.8699 -5.8699 -5.6612 -5.6612 -5.4307 -5.4307 -4.0599 -4.0599 -4.0596 -4.0596 -3.7873 -3.7873 -1.8902 -1.8902 -1.8901 -1.8901 3.6463 3.6463 4.7686 4.7686 4.9092 4.9092 4.9923 4.9923 k = 0.3872 0.7288 0.0157 ( 4904 PWs) bands (ev): -14.3184 -14.3184 -9.6869 -9.6869 -9.6864 -9.6864 -7.8223 -7.8223 -5.8732 -5.8732 -5.6540 -5.6540 -5.4375 -5.4375 -4.0649 -4.0649 -4.0643 -4.0643 -3.7681 -3.7680 -1.8939 -1.8939 -1.8934 -1.8934 3.6294 3.6294 4.7550 4.7550 4.9091 4.9091 5.0010 5.0010 k = 0.3833 0.7214 0.0315 ( 4903 PWs) bands (ev): -14.3187 -14.3187 -9.6849 -9.6849 -9.6829 -9.6829 -7.8293 -7.8293 -5.8771 -5.8771 -5.6448 -5.6447 -5.4450 -5.4450 -4.0717 -4.0717 -4.0697 -4.0697 -3.7477 -3.7476 -1.8989 -1.8989 -1.8974 -1.8974 3.6112 3.6112 4.7368 4.7368 4.9055 4.9055 5.0104 5.0104 k = 0.3794 0.7140 0.0472 ( 4909 PWs) bands (ev): -14.3191 -14.3191 -9.6831 -9.6831 -9.6788 -9.6788 -7.8359 -7.8359 -5.8818 -5.8818 -5.6335 -5.6335 -5.4530 -5.4530 -4.0800 -4.0800 -4.0759 -4.0759 -3.7263 -3.7263 -1.9054 -1.9054 -1.9021 -1.9021 3.5919 3.5919 4.7154 4.7155 4.9033 4.9034 5.0204 5.0204 k = 0.3755 0.7067 0.0629 ( 4916 PWs) bands (ev): -14.3197 -14.3197 -9.6815 -9.6815 -9.6741 -9.6740 -7.8421 -7.8421 -5.8872 -5.8872 -5.6203 -5.6203 -5.4614 -5.4614 -4.0896 -4.0895 -4.0829 -4.0829 -3.7043 -3.7042 -1.9132 -1.9131 -1.9074 -1.9074 3.5716 3.5716 4.6922 4.6922 4.9040 4.9040 5.0310 5.0310 k = 0.3715 0.6993 0.0786 ( 4913 PWs) bands (ev): -14.3202 -14.3202 -9.6802 -9.6802 -9.6688 -9.6688 -7.8480 -7.8480 -5.8932 -5.8932 -5.6053 -5.6052 -5.4700 -5.4700 -4.1002 -4.1002 -4.0907 -4.0906 -3.6817 -3.6816 -1.9221 -1.9221 -1.9134 -1.9133 3.5506 3.5506 4.6681 4.6682 4.9076 4.9076 5.0422 5.0422 k = 0.3676 0.6919 0.0944 ( 4915 PWs) bands (ev): -14.3209 -14.3209 -9.6790 -9.6790 -9.6632 -9.6632 -7.8534 -7.8534 -5.8998 -5.8998 -5.5884 -5.5884 -5.4787 -5.4787 -4.1118 -4.1117 -4.0993 -4.0992 -3.6587 -3.6586 -1.9323 -1.9322 -1.9200 -1.9200 3.5291 3.5291 4.6439 4.6440 4.9140 4.9140 5.0540 5.0540 k = 0.3637 0.6845 0.1101 ( 4917 PWs) bands (ev): -14.3217 -14.3217 -9.6780 -9.6780 -9.6572 -9.6572 -7.8585 -7.8585 -5.9070 -5.9070 -5.5699 -5.5699 -5.4875 -5.4874 -4.1241 -4.1241 -4.1086 -4.1086 -3.6355 -3.6354 -1.9435 -1.9434 -1.9273 -1.9272 3.5072 3.5072 4.6202 4.6203 4.9228 4.9228 5.0663 5.0663 k = 0.3598 0.6772 0.1258 ( 4915 PWs) bands (ev): -14.3224 -14.3224 -9.6771 -9.6771 -9.6509 -9.6509 -7.8632 -7.8632 -5.9148 -5.9148 -5.5497 -5.5497 -5.4960 -5.4960 -4.1372 -4.1371 -4.1188 -4.1187 -3.6121 -3.6120 -1.9556 -1.9555 -1.9352 -1.9351 3.4852 3.4852 4.5973 4.5974 4.9338 4.9338 5.0791 5.0791 k = 0.3559 0.6698 0.1415 ( 4903 PWs) bands (ev): -14.3233 -14.3233 -9.6763 -9.6763 -9.6445 -9.6445 -7.8676 -7.8676 -5.9230 -5.9230 -5.5280 -5.5280 -5.5042 -5.5042 -4.1508 -4.1508 -4.1297 -4.1296 -3.5887 -3.5886 -1.9685 -1.9684 -1.9436 -1.9436 3.4631 3.4631 4.5755 4.5756 4.9468 4.9468 5.0923 5.0923 k = 0.3519 0.6624 0.1573 ( 4911 PWs) bands (ev): -14.3242 -14.3241 -9.6756 -9.6756 -9.6380 -9.6380 -7.8716 -7.8716 -5.9317 -5.9317 -5.5120 -5.5119 -5.5049 -5.5049 -4.1651 -4.1650 -4.1413 -4.1412 -3.5653 -3.5652 -1.9821 -1.9820 -1.9527 -1.9526 3.4412 3.4412 4.5549 4.5551 4.9616 4.9616 5.1058 5.1058 k = 0.3480 0.6550 0.1730 ( 4912 PWs) bands (ev): -14.3250 -14.3250 -9.6749 -9.6749 -9.6316 -9.6316 -7.8754 -7.8754 -5.9407 -5.9406 -5.5190 -5.5190 -5.4806 -5.4805 -4.1798 -4.1798 -4.1538 -4.1537 -3.5422 -3.5421 -1.9963 -1.9962 -1.9623 -1.9622 3.4196 3.4196 4.5358 4.5360 4.9779 4.9779 5.1196 5.1196 k = 0.3441 0.6476 0.1887 ( 4914 PWs) bands (ev): -14.3259 -14.3259 -9.6743 -9.6743 -9.6252 -9.6252 -7.8790 -7.8790 -5.9499 -5.9499 -5.5253 -5.5253 -5.4550 -5.4549 -4.1950 -4.1950 -4.1670 -4.1669 -3.5193 -3.5192 -2.0109 -2.0108 -1.9723 -1.9722 3.3984 3.3984 4.5182 4.5184 4.9955 4.9955 5.1337 5.1337 k = 0.3402 0.6403 0.2045 ( 4912 PWs) bands (ev): -14.3268 -14.3268 -9.6737 -9.6737 -9.6190 -9.6190 -7.8824 -7.8824 -5.9592 -5.9592 -5.5307 -5.5307 -5.4283 -5.4282 -4.2107 -4.2106 -4.1809 -4.1808 -3.4967 -3.4966 -2.0258 -2.0257 -1.9828 -1.9827 3.3778 3.3778 4.5023 4.5024 5.0142 5.0142 5.1479 5.1479 k = 0.3363 0.6329 0.2202 ( 4908 PWs) bands (ev): -14.3276 -14.3276 -9.6731 -9.6731 -9.6131 -9.6131 -7.8856 -7.8856 -5.9685 -5.9685 -5.5351 -5.5351 -5.4007 -5.4006 -4.2268 -4.2268 -4.1956 -4.1955 -3.4746 -3.4744 -2.0408 -2.0407 -1.9937 -1.9936 3.3578 3.3578 4.4880 4.4881 5.0337 5.0337 5.1622 5.1622 k = 0.3323 0.6255 0.2359 ( 4913 PWs) bands (ev): -14.3285 -14.3285 -9.6724 -9.6724 -9.6076 -9.6076 -7.8888 -7.8888 -5.9777 -5.9777 -5.5384 -5.5384 -5.3722 -5.3721 -4.2433 -4.2433 -4.2111 -4.2110 -3.4529 -3.4528 -2.0558 -2.0557 -2.0048 -2.0047 3.3385 3.3386 4.4754 4.4755 5.0537 5.0537 5.1765 5.1766 k = 0.3284 0.6181 0.2516 ( 4911 PWs) bands (ev): -14.3293 -14.3293 -9.6716 -9.6716 -9.6024 -9.6024 -7.8919 -7.8918 -5.9866 -5.9866 -5.5406 -5.5405 -5.3430 -5.3429 -4.2603 -4.2602 -4.2273 -4.2272 -3.4318 -3.4317 -2.0707 -2.0706 -2.0163 -2.0162 3.3201 3.3202 4.4646 4.4647 5.0740 5.0740 5.1908 5.1909 k = 0.3245 0.6107 0.2674 ( 4903 PWs) bands (ev): -14.3300 -14.3300 -9.6707 -9.6707 -9.5977 -9.5977 -7.8949 -7.8949 -5.9951 -5.9951 -5.5415 -5.5414 -5.3131 -5.3131 -4.2776 -4.2776 -4.2443 -4.2442 -3.4113 -3.4112 -2.0853 -2.0851 -2.0279 -2.0278 3.3027 3.3027 4.4555 4.4556 5.0942 5.0943 5.2050 5.2050 k = 0.3206 0.6034 0.2831 ( 4902 PWs) bands (ev): -14.3307 -14.3307 -9.6698 -9.6698 -9.5936 -9.5936 -7.8980 -7.8980 -6.0031 -6.0031 -5.5412 -5.5411 -5.2828 -5.2828 -4.2953 -4.2953 -4.2619 -4.2618 -3.3915 -3.3914 -2.0994 -2.0993 -2.0397 -2.0396 3.2862 3.2862 4.4482 4.4483 5.1142 5.1143 5.2189 5.2189 k = 0.3167 0.5960 0.2988 ( 4900 PWs) bands (ev): -14.3313 -14.3313 -9.6686 -9.6686 -9.5900 -9.5900 -7.9012 -7.9012 -6.0104 -6.0104 -5.5396 -5.5396 -5.2522 -5.2521 -4.3133 -4.3133 -4.2803 -4.2801 -3.3724 -3.3723 -2.1130 -2.1129 -2.0516 -2.0515 3.2707 3.2707 4.4426 4.4427 5.1337 5.1338 5.2325 5.2326 k = 0.3127 0.5886 0.3146 ( 4896 PWs) bands (ev): -14.3319 -14.3319 -9.6673 -9.6673 -9.5871 -9.5871 -7.9044 -7.9044 -6.0171 -6.0171 -5.5368 -5.5367 -5.2214 -5.2213 -4.3317 -4.3317 -4.2992 -4.2990 -3.3542 -3.3541 -2.1260 -2.1259 -2.0634 -2.0633 3.2564 3.2564 4.4386 4.4388 5.1526 5.1526 5.2458 5.2458 k = 0.3088 0.5812 0.3303 ( 4894 PWs) bands (ev): -14.3323 -14.3323 -9.6659 -9.6659 -9.5848 -9.5848 -7.9077 -7.9077 -6.0230 -6.0230 -5.5327 -5.5327 -5.1905 -5.1904 -4.3503 -4.3503 -4.3187 -4.3186 -3.3368 -3.3367 -2.1382 -2.1381 -2.0752 -2.0751 3.2431 3.2432 4.4363 4.4365 5.1707 5.1707 5.2586 5.2587 k = 0.3049 0.5738 0.3460 ( 4898 PWs) bands (ev): -14.3328 -14.3328 -9.6642 -9.6642 -9.5832 -9.5832 -7.9111 -7.9111 -6.0281 -6.0281 -5.5275 -5.5274 -5.1597 -5.1596 -4.3691 -4.3690 -4.3387 -4.3386 -3.3203 -3.3202 -2.1496 -2.1495 -2.0869 -2.0868 3.2311 3.2311 4.4355 4.4357 5.1879 5.1880 5.2709 5.2710 k = 0.3010 0.5665 0.3617 ( 4901 PWs) bands (ev): -14.3331 -14.3331 -9.6624 -9.6624 -9.5822 -9.5822 -7.9146 -7.9146 -6.0325 -6.0325 -5.5211 -5.5211 -5.1291 -5.1290 -4.3879 -4.3879 -4.3592 -4.3590 -3.3048 -3.3047 -2.1601 -2.1600 -2.0983 -2.0982 3.2203 3.2203 4.4361 4.4363 5.2044 5.2045 5.2827 5.2828 k = 0.2970 0.5591 0.3775 ( 4905 PWs) bands (ev): -14.3334 -14.3334 -9.6604 -9.6604 -9.5820 -9.5820 -7.9181 -7.9181 -6.0361 -6.0361 -5.5137 -5.5136 -5.0989 -5.0988 -4.4068 -4.4067 -4.3799 -4.3798 -3.2903 -3.2902 -2.1695 -2.1695 -2.1095 -2.1094 3.2106 3.2107 4.4380 4.4382 5.2203 5.2204 5.2939 5.2939 k = 0.2931 0.5517 0.3932 ( 4905 PWs) bands (ev): -14.3336 -14.3336 -9.6581 -9.6581 -9.5824 -9.5824 -7.9216 -7.9216 -6.0389 -6.0389 -5.5053 -5.5053 -5.0692 -5.0691 -4.4255 -4.4254 -4.4009 -4.4007 -3.2768 -3.2767 -2.1780 -2.1779 -2.1204 -2.1202 3.2022 3.2022 4.4410 4.4412 5.2357 5.2358 5.3044 5.3044 k = 0.2892 0.5443 0.4089 ( 4901 PWs) bands (ev): -14.3338 -14.3338 -9.6556 -9.6556 -9.5835 -9.5835 -7.9251 -7.9251 -6.0411 -6.0411 -5.4962 -5.4961 -5.0403 -5.0402 -4.4438 -4.4438 -4.4218 -4.4217 -3.2644 -3.2643 -2.1854 -2.1853 -2.1308 -2.1307 3.1949 3.1949 4.4450 4.4451 5.2507 5.2508 5.3142 5.3143 k = 0.2853 0.5369 0.4246 ( 4895 PWs) bands (ev): -14.3339 -14.3339 -9.6529 -9.6529 -9.5851 -9.5851 -7.9285 -7.9285 -6.0427 -6.0427 -5.4864 -5.4864 -5.0123 -5.0122 -4.4617 -4.4617 -4.4426 -4.4424 -3.2531 -3.2530 -2.1917 -2.1916 -2.1408 -2.1407 3.1888 3.1888 4.4497 4.4498 5.2656 5.2657 5.3233 5.3234 k = 0.2814 0.5296 0.4404 ( 4903 PWs) bands (ev): -14.3339 -14.3339 -9.6499 -9.6499 -9.5874 -9.5874 -7.9318 -7.9318 -6.0438 -6.0438 -5.4763 -5.4763 -4.9855 -4.9855 -4.4789 -4.4789 -4.4629 -4.4628 -3.2429 -3.2428 -2.1969 -2.1968 -2.1502 -2.1501 3.1838 3.1838 4.4549 4.4549 5.2806 5.2807 5.3316 5.3317 k = 0.2774 0.5222 0.4561 ( 4904 PWs) bands (ev): -14.3339 -14.3339 -9.6468 -9.6468 -9.5902 -9.5902 -7.9349 -7.9349 -6.0445 -6.0445 -5.4661 -5.4660 -4.9603 -4.9602 -4.4952 -4.4951 -4.4826 -4.4825 -3.2339 -3.2338 -2.2009 -2.2009 -2.1591 -2.1590 3.1798 3.1798 4.4603 4.4604 5.2956 5.2957 5.3393 5.3393 k = 0.2735 0.5148 0.4718 ( 4904 PWs) bands (ev): -14.3339 -14.3339 -9.6434 -9.6434 -9.5935 -9.5935 -7.9377 -7.9377 -6.0448 -6.0448 -5.4560 -5.4560 -4.9368 -4.9367 -4.5103 -4.5102 -4.5012 -4.5010 -3.2261 -3.2260 -2.2040 -2.2039 -2.1673 -2.1672 3.1767 3.1768 4.4658 4.4659 5.3106 5.3107 5.3461 5.3462 k = 0.2696 0.5074 0.4876 ( 4909 PWs) bands (ev): -14.3338 -14.3338 -9.6398 -9.6398 -9.5972 -9.5972 -7.9402 -7.9402 -6.0449 -6.0449 -5.4465 -5.4465 -4.9156 -4.9155 -4.5239 -4.5239 -4.5182 -4.5181 -3.2194 -3.2194 -2.2059 -2.2059 -2.1749 -2.1748 3.1746 3.1746 4.4711 4.4711 5.3255 5.3256 5.3522 5.3522 k = 0.2657 0.5000 0.5033 ( 4903 PWs) bands (ev): -14.3337 -14.3337 -9.6360 -9.6360 -9.6012 -9.6012 -7.9423 -7.9423 -6.0448 -6.0448 -5.4380 -5.4379 -4.8972 -4.8971 -4.5358 -4.5358 -4.5331 -4.5330 -3.2140 -3.2140 -2.2068 -2.2068 -2.1817 -2.1816 3.1731 3.1732 4.4759 4.4759 5.3397 5.3398 5.3575 5.3575 k = 0.2618 0.4927 0.5190 ( 4895 PWs) bands (ev): -14.3336 -14.3336 -9.6321 -9.6321 -9.6055 -9.6055 -7.9441 -7.9441 -6.0446 -6.0446 -5.4307 -5.4307 -4.8821 -4.8820 -4.5457 -4.5457 -4.5453 -4.5453 -3.2098 -3.2097 -2.2067 -2.2067 -2.1877 -2.1877 3.1723 3.1723 4.4800 4.4800 5.3525 5.3525 5.3619 5.3620 k = 0.2578 0.4853 0.5347 ( 4899 PWs) bands (ev): -14.3336 -14.3336 -9.6279 -9.6279 -9.6100 -9.6100 -7.9453 -7.9453 -6.0445 -6.0445 -5.4251 -5.4251 -4.8709 -4.8709 -4.5544 -4.5543 -4.5531 -4.5531 -3.2067 -3.2067 -2.2057 -2.2057 -2.1930 -2.1930 3.1719 3.1719 4.4831 4.4831 5.3626 5.3627 5.3656 5.3657 k = 0.2539 0.4779 0.5505 ( 4900 PWs) bands (ev): -14.3335 -14.3335 -9.6236 -9.6236 -9.6145 -9.6145 -7.9461 -7.9461 -6.0443 -6.0443 -5.4215 -5.4215 -4.8642 -4.8641 -4.5595 -4.5594 -4.5581 -4.5581 -3.2049 -3.2049 -2.2038 -2.2038 -2.1974 -2.1974 3.1718 3.1718 4.4851 4.4852 5.3682 5.3682 5.3692 5.3692 k = 0.2500 0.4705 0.5662 ( 4900 PWs) bands (ev): -14.3335 -14.3335 -9.6191 -9.6191 -9.6191 -9.6191 -7.9464 -7.9464 -6.0443 -6.0443 -5.4202 -5.4202 -4.8619 -4.8619 -4.5607 -4.5607 -4.5603 -4.5603 -3.2043 -3.2043 -2.2012 -2.2012 -2.2009 -2.2009 3.1718 3.1718 4.4858 4.4858 5.3699 5.3699 5.3707 5.3707 k = 0.2500 0.4705 0.5662 ( 4900 PWs) bands (ev): -14.3335 -14.3335 -9.6191 -9.6191 -9.6191 -9.6191 -7.9464 -7.9464 -6.0443 -6.0443 -5.4202 -5.4202 -4.8619 -4.8619 -4.5607 -4.5607 -4.5603 -4.5603 -3.2043 -3.2043 -2.2012 -2.2012 -2.2009 -2.2009 3.1718 3.1718 4.4858 4.4858 5.3699 5.3699 5.3707 5.3707 k = 0.2386 0.4766 0.5533 ( 4900 PWs) bands (ev): -14.3335 -14.3335 -9.6192 -9.6191 -9.6189 -9.6189 -7.9463 -7.9463 -6.0443 -6.0443 -5.4220 -5.4220 -4.8648 -4.8648 -4.5601 -4.5601 -4.5565 -4.5564 -3.2046 -3.2045 -2.2012 -2.2010 -2.2001 -2.1999 3.1716 3.1716 4.4843 4.4843 5.3638 5.3643 5.3726 5.3731 k = 0.2273 0.4826 0.5405 ( 4898 PWs) bands (ev): -14.3335 -14.3335 -9.6193 -9.6193 -9.6183 -9.6182 -7.9460 -7.9460 -6.0443 -6.0443 -5.4272 -5.4272 -4.8728 -4.8727 -4.5591 -4.5591 -4.5450 -4.5449 -3.2052 -3.2052 -2.2015 -2.2012 -2.1971 -2.1968 3.1709 3.1709 4.4796 4.4797 5.3463 5.3468 5.3802 5.3807 k = 0.2159 0.4886 0.5276 ( 4896 PWs) bands (ev): -14.3336 -14.3336 -9.6195 -9.6195 -9.6172 -9.6172 -7.9455 -7.9455 -6.0444 -6.0444 -5.4358 -5.4358 -4.8846 -4.8846 -4.5574 -4.5573 -4.5276 -4.5274 -3.2063 -3.2062 -2.2019 -2.2016 -2.1921 -2.1918 3.1697 3.1697 4.4722 4.4722 5.3201 5.3205 5.3925 5.3930 k = 0.2045 0.4947 0.5147 ( 4894 PWs) bands (ev): -14.3337 -14.3337 -9.6198 -9.6198 -9.6158 -9.6157 -7.9447 -7.9447 -6.0445 -6.0445 -5.4475 -5.4475 -4.8987 -4.8986 -4.5550 -4.5550 -4.5058 -4.5056 -3.2077 -3.2077 -2.2025 -2.2022 -2.1851 -2.1849 3.1680 3.1681 4.4624 4.4625 5.2879 5.2883 5.4087 5.4092 k = 0.1932 0.5007 0.5019 ( 4904 PWs) bands (ev): -14.3338 -14.3338 -9.6202 -9.6202 -9.6140 -9.6140 -7.9439 -7.9439 -6.0446 -6.0446 -5.4622 -5.4621 -4.9137 -4.9137 -4.5520 -4.5520 -4.4812 -4.4810 -3.2095 -3.2095 -2.2031 -2.2029 -2.1765 -2.1762 3.1660 3.1661 4.4508 4.4508 5.2518 5.2522 5.4280 5.4286 k = 0.1818 0.5068 0.4890 ( 4904 PWs) bands (ev): -14.3339 -14.3339 -9.6206 -9.6206 -9.6118 -9.6118 -7.9428 -7.9428 -6.0448 -6.0447 -5.4794 -5.4793 -4.9288 -4.9287 -4.5484 -4.5484 -4.4550 -4.4548 -3.2116 -3.2116 -2.2040 -2.2037 -2.1661 -2.1659 3.1636 3.1636 4.4377 4.4378 5.2134 5.2137 5.4494 5.4500 k = 0.1705 0.5128 0.4761 ( 4904 PWs) bands (ev): -14.3340 -14.3340 -9.6212 -9.6211 -9.6094 -9.6094 -7.9416 -7.9416 -6.0449 -6.0448 -5.4987 -5.4987 -4.9432 -4.9432 -4.5444 -4.5444 -4.4281 -4.4279 -3.2141 -3.2140 -2.2049 -2.2046 -2.1544 -2.1541 3.1608 3.1609 4.4239 4.4239 5.1737 5.1740 5.4716 5.4722 k = 0.1591 0.5188 0.4632 ( 4904 PWs) bands (ev): -14.3341 -14.3341 -9.6217 -9.6217 -9.6067 -9.6067 -7.9403 -7.9403 -6.0449 -6.0449 -5.5198 -5.5197 -4.9567 -4.9566 -4.5399 -4.5399 -4.4013 -4.4011 -3.2167 -3.2166 -2.2058 -2.2056 -2.1414 -2.1411 3.1578 3.1579 4.4097 4.4098 5.1335 5.1339 5.4930 5.4937 k = 0.1477 0.5249 0.4504 ( 4906 PWs) bands (ev): -14.3343 -14.3343 -9.6223 -9.6223 -9.6039 -9.6038 -7.9389 -7.9389 -6.0449 -6.0449 -5.5420 -5.5419 -4.9691 -4.9690 -4.5352 -4.5351 -4.3751 -4.3749 -3.2196 -3.2195 -2.2069 -2.2067 -2.1274 -2.1272 3.1546 3.1547 4.3956 4.3956 5.0936 5.0939 5.5120 5.5128 k = 0.1364 0.5309 0.4375 ( 4904 PWs) bands (ev): -14.3344 -14.3344 -9.6229 -9.6229 -9.6009 -9.6009 -7.9375 -7.9375 -6.0449 -6.0448 -5.5649 -5.5648 -4.9803 -4.9802 -4.5301 -4.5301 -4.3499 -4.3497 -3.2225 -3.2224 -2.2080 -2.2077 -2.1127 -2.1125 3.1512 3.1513 4.3819 4.3820 5.0545 5.0548 5.5269 5.5276 k = 0.1250 0.5369 0.4246 ( 4908 PWs) bands (ev): -14.3346 -14.3346 -9.6235 -9.6235 -9.5978 -9.5978 -7.9360 -7.9360 -6.0447 -6.0447 -5.5880 -5.5879 -4.9903 -4.9902 -4.5250 -4.5250 -4.3260 -4.3258 -3.2256 -3.2255 -2.2090 -2.2088 -2.0976 -2.0973 3.1477 3.1478 4.3690 4.3690 5.0165 5.0168 5.5360 5.5368 k = 0.1136 0.5430 0.4118 ( 4906 PWs) bands (ev): -14.3348 -14.3348 -9.6242 -9.6242 -9.5947 -9.5947 -7.9346 -7.9346 -6.0445 -6.0445 -5.6108 -5.6107 -4.9992 -4.9991 -4.5198 -4.5198 -4.3037 -4.3035 -3.2286 -3.2285 -2.2101 -2.2099 -2.0823 -2.0821 3.1442 3.1443 4.3570 4.3571 4.9801 4.9804 5.5386 5.5394 k = 0.1023 0.5490 0.3989 ( 4908 PWs) bands (ev): -14.3349 -14.3349 -9.6248 -9.6248 -9.5917 -9.5917 -7.9331 -7.9331 -6.0442 -6.0441 -5.6328 -5.6327 -5.0070 -5.0069 -4.5147 -4.5147 -4.2832 -4.2830 -3.2316 -3.2315 -2.2111 -2.2110 -2.0673 -2.0670 3.1408 3.1409 4.3462 4.3463 4.9457 4.9459 5.5349 5.5356 k = 0.0909 0.5551 0.3860 ( 4908 PWs) bands (ev): -14.3351 -14.3351 -9.6254 -9.6254 -9.5888 -9.5888 -7.9317 -7.9317 -6.0437 -6.0437 -5.6538 -5.6537 -5.0138 -5.0137 -4.5098 -4.5098 -4.2646 -4.2645 -3.2345 -3.2344 -2.2121 -2.2120 -2.0527 -2.0525 3.1375 3.1376 4.3366 4.3367 4.9136 4.9138 5.5260 5.5266 k = 0.0795 0.5611 0.3732 ( 4906 PWs) bands (ev): -14.3352 -14.3352 -9.6259 -9.6259 -9.5861 -9.5861 -7.9305 -7.9305 -6.0432 -6.0432 -5.6732 -5.6732 -5.0197 -5.0196 -4.5052 -4.5052 -4.2481 -4.2479 -3.2372 -3.2371 -2.2130 -2.2129 -2.0389 -2.0387 3.1344 3.1345 4.3284 4.3285 4.8842 4.8844 5.5135 5.5140 k = 0.0682 0.5671 0.3603 ( 4906 PWs) bands (ev): -14.3353 -14.3353 -9.6264 -9.6264 -9.5836 -9.5836 -7.9293 -7.9293 -6.0426 -6.0426 -5.6908 -5.6908 -5.0247 -5.0246 -4.5009 -4.5009 -4.2336 -4.2335 -3.2397 -3.2396 -2.2139 -2.2137 -2.0263 -2.0261 3.1315 3.1316 4.3215 4.3215 4.8577 4.8579 5.4990 5.4995 k = 0.0568 0.5732 0.3474 ( 4908 PWs) bands (ev): -14.3354 -14.3354 -9.6268 -9.6268 -9.5814 -9.5814 -7.9282 -7.9282 -6.0420 -6.0420 -5.7063 -5.7062 -5.0289 -5.0288 -4.4972 -4.4972 -4.2213 -4.2213 -3.2419 -3.2418 -2.2146 -2.2145 -2.0150 -2.0149 3.1290 3.1291 4.3159 4.3159 4.8347 4.8348 5.4842 5.4846 k = 0.0455 0.5792 0.3346 ( 4906 PWs) bands (ev): -14.3355 -14.3355 -9.6272 -9.6272 -9.5795 -9.5795 -7.9274 -7.9274 -6.0414 -6.0414 -5.7193 -5.7193 -5.0323 -5.0322 -4.4939 -4.4939 -4.2113 -4.2112 -3.2437 -3.2437 -2.2152 -2.2151 -2.0054 -2.0053 3.1269 3.1269 4.3115 4.3115 4.8152 4.8153 5.4704 5.4707 k = 0.0341 0.5852 0.3217 ( 4916 PWs) bands (ev): -14.3356 -14.3356 -9.6275 -9.6275 -9.5780 -9.5780 -7.9267 -7.9267 -6.0409 -6.0409 -5.7297 -5.7297 -5.0349 -5.0348 -4.4914 -4.4914 -4.2034 -4.2034 -3.2452 -3.2452 -2.2156 -2.2156 -1.9977 -1.9976 3.1251 3.1252 4.3082 4.3082 4.7998 4.7999 5.4585 5.4588 k = 0.0227 0.5913 0.3088 ( 4914 PWs) bands (ev): -14.3357 -14.3357 -9.6277 -9.6277 -9.5769 -9.5769 -7.9262 -7.9262 -6.0405 -6.0405 -5.7373 -5.7373 -5.0367 -5.0367 -4.4895 -4.4895 -4.1978 -4.1978 -3.2463 -3.2463 -2.2160 -2.2159 -1.9921 -1.9920 3.1239 3.1239 4.3059 4.3059 4.7885 4.7886 5.4496 5.4497 k = 0.0114 0.5973 0.2960 ( 4916 PWs) bands (ev): -14.3357 -14.3357 -9.6279 -9.6279 -9.5762 -9.5762 -7.9259 -7.9259 -6.0402 -6.0402 -5.7419 -5.7419 -5.0378 -5.0378 -4.4883 -4.4883 -4.1945 -4.1944 -3.2470 -3.2469 -2.2162 -2.2162 -1.9886 -1.9886 3.1231 3.1231 4.3046 4.3046 4.7817 4.7817 5.4440 5.4441 k = 0.0000 0.6034 0.2831 ( 4916 PWs) bands (ev): -14.3357 -14.3357 -9.6279 -9.6279 -9.5760 -9.5760 -7.9257 -7.9257 -6.0401 -6.0401 -5.7435 -5.7435 -5.0382 -5.0382 -4.4880 -4.4880 -4.1933 -4.1933 -3.2472 -3.2472 -2.2162 -2.2162 -1.9875 -1.9875 3.1229 3.1229 4.3042 4.3042 4.7794 4.7794 5.4421 5.4421 k = 0.0000 0.6034 0.2831 ( 4916 PWs) bands (ev): -14.3357 -14.3357 -9.6279 -9.6279 -9.5760 -9.5760 -7.9257 -7.9257 -6.0401 -6.0401 -5.7435 -5.7435 -5.0382 -5.0382 -4.4880 -4.4880 -4.1933 -4.1933 -3.2472 -3.2472 -2.2162 -2.2162 -1.9875 -1.9875 3.1229 3.1229 4.3042 4.3042 4.7794 4.7794 5.4421 5.4421 k =-0.0140 0.5986 0.2932 ( 4922 PWs) bands (ev): -14.3357 -14.3357 -9.6280 -9.6280 -9.5763 -9.5763 -7.9257 -7.9257 -6.0397 -6.0397 -5.7427 -5.7427 -5.0410 -5.0410 -4.4858 -4.4858 -4.1931 -4.1931 -3.2481 -3.2481 -2.2153 -2.2153 -1.9873 -1.9873 3.1239 3.1239 4.3051 4.3051 4.7796 4.7796 5.4421 5.4421 k =-0.0279 0.5939 0.3033 ( 4921 PWs) bands (ev): -14.3355 -14.3355 -9.6283 -9.6283 -9.5771 -9.5771 -7.9256 -7.9256 -6.0384 -6.0384 -5.7405 -5.7405 -5.0492 -5.0492 -4.4795 -4.4794 -4.1924 -4.1924 -3.2511 -3.2510 -2.2126 -2.2126 -1.9867 -1.9867 3.1269 3.1269 4.3078 4.3078 4.7802 4.7802 5.4419 5.4419 k =-0.0419 0.5891 0.3134 ( 4925 PWs) bands (ev): -14.3353 -14.3353 -9.6287 -9.6287 -9.5784 -9.5784 -7.9254 -7.9254 -6.0363 -6.0363 -5.7368 -5.7368 -5.0625 -5.0624 -4.4693 -4.4692 -4.1913 -4.1912 -3.2559 -3.2559 -2.2081 -2.2080 -1.9858 -1.9858 3.1319 3.1319 4.3123 4.3123 4.7813 4.7813 5.4415 5.4416 k =-0.0559 0.5844 0.3235 ( 4919 PWs) bands (ev): -14.3350 -14.3350 -9.6294 -9.6293 -9.5802 -9.5802 -7.9250 -7.9250 -6.0333 -6.0333 -5.7317 -5.7317 -5.0801 -5.0800 -4.4560 -4.4559 -4.1896 -4.1896 -3.2626 -3.2626 -2.2018 -2.2017 -1.9845 -1.9845 3.1388 3.1388 4.3185 4.3185 4.7827 4.7827 5.4409 5.4409 k =-0.0698 0.5796 0.3336 ( 4921 PWs) bands (ev): -14.3346 -14.3346 -9.6302 -9.6302 -9.5825 -9.5825 -7.9245 -7.9245 -6.0296 -6.0296 -5.7253 -5.7253 -5.1014 -5.1013 -4.4401 -4.4400 -4.1875 -4.1875 -3.2712 -3.2711 -2.1938 -2.1937 -1.9828 -1.9828 3.1477 3.1477 4.3264 4.3265 4.7846 4.7846 5.4398 5.4398 k =-0.0838 0.5749 0.3438 ( 4910 PWs) bands (ev): -14.3341 -14.3341 -9.6311 -9.6311 -9.5853 -9.5853 -7.9239 -7.9239 -6.0251 -6.0251 -5.7176 -5.7176 -5.1255 -5.1254 -4.4223 -4.4221 -4.1850 -4.1850 -3.2816 -3.2815 -2.1842 -2.1841 -1.9808 -1.9808 3.1584 3.1584 4.3360 4.3361 4.7869 4.7869 5.4380 5.4381 k =-0.0978 0.5702 0.3539 ( 4908 PWs) bands (ev): -14.3335 -14.3335 -9.6323 -9.6323 -9.5885 -9.5885 -7.9231 -7.9231 -6.0199 -6.0199 -5.7087 -5.7087 -5.1520 -5.1519 -4.4030 -4.4029 -4.1820 -4.1820 -3.2937 -3.2937 -2.1732 -2.1730 -1.9785 -1.9785 3.1709 3.1709 4.3472 4.3472 4.7896 4.7896 5.4354 5.4355 k =-0.1118 0.5654 0.3640 ( 4912 PWs) bands (ev): -14.3329 -14.3329 -9.6337 -9.6337 -9.5922 -9.5922 -7.9221 -7.9221 -6.0140 -6.0140 -5.6987 -5.6987 -5.1802 -5.1801 -4.3830 -4.3828 -4.1786 -4.1786 -3.3076 -3.3075 -2.1608 -2.1606 -1.9758 -1.9758 3.1851 3.1851 4.3598 4.3598 4.7927 4.7927 5.4317 5.4318 k =-0.1257 0.5607 0.3741 ( 4912 PWs) bands (ev): -14.3321 -14.3321 -9.6352 -9.6352 -9.5962 -9.5962 -7.9208 -7.9208 -6.0075 -6.0075 -5.6877 -5.6877 -5.2096 -5.2095 -4.3623 -4.3622 -4.1748 -4.1748 -3.3231 -3.3230 -2.1471 -2.1470 -1.9728 -1.9728 3.2009 3.2009 4.3738 4.3739 4.7962 4.7962 5.4265 5.4266 k =-0.1397 0.5559 0.3842 ( 4907 PWs) bands (ev): -14.3314 -14.3314 -9.6369 -9.6369 -9.6006 -9.6006 -7.9192 -7.9192 -6.0005 -6.0005 -5.6759 -5.6759 -5.2397 -5.2396 -4.3414 -4.3413 -4.1705 -4.1705 -3.3402 -3.3401 -2.1324 -2.1323 -1.9696 -1.9696 3.2183 3.2183 4.3891 4.3892 4.8001 4.8001 5.4196 5.4196 k =-0.1537 0.5512 0.3943 ( 4908 PWs) bands (ev): -14.3306 -14.3306 -9.6388 -9.6388 -9.6053 -9.6053 -7.9172 -7.9172 -5.9931 -5.9931 -5.6633 -5.6633 -5.2701 -5.2700 -4.3205 -4.3204 -4.1659 -4.1659 -3.3587 -3.3586 -2.1168 -2.1167 -1.9660 -1.9660 3.2371 3.2371 4.4056 4.4057 4.8043 4.8044 5.4105 5.4106 k =-0.1676 0.5464 0.4044 ( 4907 PWs) bands (ev): -14.3297 -14.3297 -9.6409 -9.6409 -9.6102 -9.6102 -7.9149 -7.9149 -5.9853 -5.9853 -5.6502 -5.6502 -5.3006 -5.3005 -4.2998 -4.2996 -4.1609 -4.1609 -3.3787 -3.3786 -2.1005 -2.1004 -1.9623 -1.9623 3.2572 3.2572 4.4232 4.4233 4.8090 4.8091 5.3990 5.3991 k =-0.1816 0.5417 0.4145 ( 4911 PWs) bands (ev): -14.3288 -14.3288 -9.6431 -9.6431 -9.6154 -9.6154 -7.9123 -7.9123 -5.9772 -5.9772 -5.6367 -5.6367 -5.3308 -5.3307 -4.2793 -4.2792 -4.1556 -4.1555 -3.3999 -3.3998 -2.0837 -2.0835 -1.9583 -1.9583 3.2785 3.2785 4.4418 4.4419 4.8141 4.8141 5.3848 5.3849 k =-0.1956 0.5369 0.4246 ( 4913 PWs) bands (ev): -14.3279 -14.3279 -9.6455 -9.6455 -9.6207 -9.6207 -7.9091 -7.9091 -5.9689 -5.9688 -5.6229 -5.6229 -5.3605 -5.3604 -4.2593 -4.2591 -4.1499 -4.1499 -3.4223 -3.4222 -2.0665 -2.0664 -1.9541 -1.9540 3.3009 3.3009 4.4613 4.4614 4.8195 4.8196 5.3678 5.3678 k =-0.2095 0.5322 0.4348 ( 4905 PWs) bands (ev): -14.3270 -14.3270 -9.6481 -9.6481 -9.6262 -9.6262 -7.9056 -7.9056 -5.9604 -5.9603 -5.6091 -5.6091 -5.3891 -5.3891 -4.2397 -4.2396 -4.1439 -4.1439 -3.4457 -3.4457 -2.0492 -2.0491 -1.9497 -1.9497 3.3242 3.3242 4.4817 4.4818 4.8254 4.8254 5.3477 5.3478 k =-0.2235 0.5275 0.4449 ( 4911 PWs) bands (ev): -14.3261 -14.3261 -9.6508 -9.6508 -9.6318 -9.6318 -7.9015 -7.9015 -5.9518 -5.9518 -5.5957 -5.5956 -5.4166 -5.4165 -4.2207 -4.2205 -4.1377 -4.1377 -3.4702 -3.4701 -2.0320 -2.0319 -1.9451 -1.9451 3.3484 3.3484 4.5027 4.5029 4.8316 4.8316 5.3248 5.3248 k =-0.2375 0.5227 0.4550 ( 4913 PWs) bands (ev): -14.3251 -14.3251 -9.6537 -9.6537 -9.6374 -9.6374 -7.8970 -7.8970 -5.9433 -5.9432 -5.5830 -5.5829 -5.4423 -5.4422 -4.2022 -4.2021 -4.1312 -4.1312 -3.4954 -3.4953 -2.0150 -2.0149 -1.9405 -1.9405 3.3732 3.3733 4.5245 4.5246 4.8381 4.8382 5.2991 5.2991 k =-0.2515 0.5180 0.4651 ( 4915 PWs) bands (ev): -14.3242 -14.3242 -9.6566 -9.6566 -9.6429 -9.6429 -7.8919 -7.8919 -5.9348 -5.9348 -5.5719 -5.5719 -5.4652 -5.4651 -4.1844 -4.1843 -4.1246 -4.1246 -3.5213 -3.5213 -1.9985 -1.9983 -1.9357 -1.9357 3.3986 3.3986 4.5468 4.5469 4.8450 4.8451 5.2709 5.2709 k =-0.2654 0.5132 0.4752 ( 4917 PWs) bands (ev): -14.3233 -14.3233 -9.6597 -9.6597 -9.6485 -9.6485 -7.8864 -7.8864 -5.9265 -5.9265 -5.5643 -5.5643 -5.4836 -5.4835 -4.1674 -4.1673 -4.1179 -4.1178 -3.5478 -3.5478 -1.9826 -1.9824 -1.9309 -1.9309 3.4244 3.4244 4.5697 4.5698 4.8523 4.8524 5.2408 5.2408 k =-0.2794 0.5085 0.4853 ( 4921 PWs) bands (ev): -14.3225 -14.3225 -9.6629 -9.6629 -9.6539 -9.6539 -7.8803 -7.8803 -5.9185 -5.9185 -5.5636 -5.5635 -5.4939 -5.4939 -4.1511 -4.1510 -4.1110 -4.1110 -3.5748 -3.5747 -1.9674 -1.9673 -1.9261 -1.9261 3.4504 3.4504 4.5930 4.5930 4.8599 4.8599 5.2091 5.2092 k =-0.2934 0.5037 0.4954 ( 4915 PWs) bands (ev): -14.3217 -14.3217 -9.6662 -9.6662 -9.6592 -9.6592 -7.8737 -7.8737 -5.9107 -5.9107 -5.5716 -5.5716 -5.4944 -5.4943 -4.1356 -4.1355 -4.1041 -4.1041 -3.6020 -3.6020 -1.9533 -1.9532 -1.9213 -1.9213 3.4765 3.4766 4.6166 4.6167 4.8677 4.8678 5.1767 5.1767 k =-0.3073 0.4990 0.5055 ( 4918 PWs) bands (ev): -14.3210 -14.3210 -9.6695 -9.6695 -9.6643 -9.6643 -7.8666 -7.8666 -5.9034 -5.9033 -5.5851 -5.5851 -5.4881 -5.4881 -4.1210 -4.1210 -4.0972 -4.0972 -3.6294 -3.6294 -1.9402 -1.9401 -1.9165 -1.9165 3.5025 3.5026 4.6404 4.6405 4.8758 4.8759 5.1440 5.1440 k =-0.3213 0.4942 0.5156 ( 4914 PWs) bands (ev): -14.3203 -14.3203 -9.6728 -9.6728 -9.6692 -9.6692 -7.8590 -7.8590 -5.8964 -5.8964 -5.6004 -5.6004 -5.4790 -5.4790 -4.1075 -4.1075 -4.0904 -4.0904 -3.6568 -3.6568 -1.9283 -1.9282 -1.9117 -1.9117 3.5283 3.5283 4.6643 4.6644 4.8841 4.8841 5.1119 5.1119 k =-0.3353 0.4895 0.5258 ( 4908 PWs) bands (ev): -14.3197 -14.3197 -9.6762 -9.6762 -9.6739 -9.6739 -7.8510 -7.8510 -5.8900 -5.8899 -5.6153 -5.6153 -5.4690 -5.4689 -4.0951 -4.0951 -4.0838 -4.0838 -3.6841 -3.6840 -1.9177 -1.9177 -1.9071 -1.9071 3.5536 3.5536 4.6879 4.6880 4.8922 4.8923 5.0811 5.0811 k =-0.3492 0.4848 0.5359 ( 4910 PWs) bands (ev): -14.3192 -14.3192 -9.6795 -9.6795 -9.6782 -9.6782 -7.8425 -7.8425 -5.8840 -5.8840 -5.6292 -5.6292 -5.4588 -5.4588 -4.0839 -4.0839 -4.0773 -4.0773 -3.7109 -3.7109 -1.9086 -1.9085 -1.9026 -1.9026 3.5782 3.5783 4.7110 4.7110 4.9000 4.9000 5.0526 5.0526 k =-0.3632 0.4800 0.5460 ( 4901 PWs) bands (ev): -14.3188 -14.3188 -9.6828 -9.6828 -9.6822 -9.6822 -7.8337 -7.8337 -5.8787 -5.8787 -5.6416 -5.6416 -5.4489 -5.4489 -4.0742 -4.0742 -4.0711 -4.0711 -3.7372 -3.7372 -1.9009 -1.9009 -1.8982 -1.8982 3.6021 3.6021 4.7328 4.7328 4.9066 4.9067 5.0274 5.0274 k =-0.3772 0.4753 0.5561 ( 4901 PWs) bands (ev): -14.3185 -14.3185 -9.6860 -9.6860 -9.6859 -9.6859 -7.8245 -7.8245 -5.8740 -5.8740 -5.6523 -5.6523 -5.4394 -5.4394 -4.0661 -4.0661 -4.0653 -4.0652 -3.7628 -3.7628 -1.8948 -1.8948 -1.8941 -1.8941 3.6248 3.6248 4.7524 4.7524 4.9106 4.9106 5.0067 5.0068 k =-0.3911 0.4705 0.5662 ( 4895 PWs) bands (ev): -14.3183 -14.3183 -9.6892 -9.6892 -9.6891 -9.6891 -7.8149 -7.8149 -5.8699 -5.8699 -5.6612 -5.6612 -5.4307 -5.4307 -4.0599 -4.0599 -4.0596 -4.0596 -3.7873 -3.7873 -1.8902 -1.8902 -1.8901 -1.8901 3.6463 3.6463 4.7686 4.7686 4.9092 4.9092 4.9923 4.9923 k =-0.3911 0.4705 0.5662 ( 4895 PWs) bands (ev): -14.3183 -14.3183 -9.6892 -9.6892 -9.6891 -9.6891 -7.8149 -7.8149 -5.8699 -5.8699 -5.6612 -5.6612 -5.4307 -5.4307 -4.0599 -4.0599 -4.0596 -4.0596 -3.7873 -3.7873 -1.8902 -1.8902 -1.8901 -1.8901 3.6463 3.6463 4.7686 4.7686 4.9092 4.9092 4.9923 4.9923 k =-0.3995 0.4548 0.5662 ( 4919 PWs) bands (ev): -14.3181 -14.3181 -9.6941 -9.6941 -9.6941 -9.6941 -7.7988 -7.7988 -5.8640 -5.8640 -5.6740 -5.6740 -5.4171 -5.4171 -4.0513 -4.0513 -4.0511 -4.0511 -3.8264 -3.8264 -1.8840 -1.8840 -1.8838 -1.8838 3.6801 3.6801 4.7916 4.7916 4.9017 4.9017 4.9747 4.9747 k =-0.4079 0.4390 0.5662 ( 4919 PWs) bands (ev): -14.3180 -14.3180 -9.6987 -9.6987 -9.6987 -9.6987 -7.7830 -7.7830 -5.8584 -5.8584 -5.6859 -5.6859 -5.4044 -5.4044 -4.0433 -4.0433 -4.0430 -4.0430 -3.8642 -3.8642 -1.8780 -1.8780 -1.8779 -1.8779 3.7124 3.7124 4.8144 4.8144 4.8953 4.8953 4.9574 4.9574 k =-0.4163 0.4233 0.5662 ( 4931 PWs) bands (ev): -14.3179 -14.3179 -9.7030 -9.7030 -9.7030 -9.7030 -7.7676 -7.7676 -5.8533 -5.8533 -5.6968 -5.6968 -5.3927 -5.3927 -4.0357 -4.0357 -4.0355 -4.0355 -3.9002 -3.9002 -1.8723 -1.8723 -1.8722 -1.8722 3.7430 3.7430 4.8367 4.8367 4.8897 4.8897 4.9405 4.9405 k =-0.4246 0.4075 0.5662 ( 4939 PWs) bands (ev): -14.3178 -14.3178 -9.7070 -9.7070 -9.7069 -9.7069 -7.7528 -7.7528 -5.8486 -5.8486 -5.7067 -5.7067 -5.3820 -5.3820 -4.0287 -4.0287 -4.0285 -4.0285 -3.9342 -3.9342 -1.8670 -1.8670 -1.8668 -1.8668 3.7716 3.7716 4.8583 4.8583 4.8850 4.8850 4.9244 4.9244 k =-0.4330 0.3917 0.5662 ( 4907 PWs) bands (ev): -14.3178 -14.3178 -9.7105 -9.7105 -9.7104 -9.7104 -7.7389 -7.7389 -5.8444 -5.8444 -5.7156 -5.7156 -5.3723 -5.3723 -4.0223 -4.0223 -4.0221 -4.0221 -3.9655 -3.9655 -1.8620 -1.8620 -1.8619 -1.8619 3.7980 3.7980 4.8789 4.8789 4.8810 4.8810 4.9093 4.9093 k =-0.4414 0.3760 0.5662 ( 4899 PWs) bands (ev): -14.3178 -14.3178 -9.7136 -9.7136 -9.7136 -9.7136 -7.7260 -7.7260 -5.8406 -5.8406 -5.7235 -5.7235 -5.3637 -5.3637 -4.0166 -4.0166 -4.0163 -4.0163 -3.9942 -3.9942 -1.8575 -1.8575 -1.8574 -1.8574 3.8219 3.8219 4.8777 4.8777 4.8953 4.8953 4.8955 4.8955 k =-0.4498 0.3602 0.5662 ( 4907 PWs) bands (ev): -14.3178 -14.3178 -9.7164 -9.7164 -9.7164 -9.7164 -7.7145 -7.7145 -5.8374 -5.8374 -5.7304 -5.7304 -5.3561 -5.3561 -4.0197 -4.0197 -4.0115 -4.0115 -4.0113 -4.0113 -1.8536 -1.8536 -1.8534 -1.8534 3.8432 3.8432 4.8750 4.8750 4.8827 4.8827 4.8829 4.8829 k =-0.4581 0.3445 0.5662 ( 4907 PWs) bands (ev): -14.3179 -14.3179 -9.7188 -9.7188 -9.7188 -9.7188 -7.7043 -7.7043 -5.8346 -5.8346 -5.7363 -5.7363 -5.3497 -5.3497 -4.0418 -4.0418 -4.0072 -4.0072 -4.0070 -4.0070 -1.8501 -1.8501 -1.8500 -1.8500 3.8616 3.8616 4.8717 4.8717 4.8718 4.8718 4.8729 4.8729 k =-0.4665 0.3287 0.5662 ( 4899 PWs) bands (ev): -14.3179 -14.3179 -9.7207 -9.7207 -9.7207 -9.7207 -7.6958 -7.6958 -5.8323 -5.8323 -5.7411 -5.7411 -5.3444 -5.3444 -4.0602 -4.0602 -4.0036 -4.0036 -4.0034 -4.0034 -1.8472 -1.8472 -1.8471 -1.8471 3.8770 3.8770 4.8624 4.8624 4.8626 4.8626 4.8712 4.8712 k =-0.4749 0.3129 0.5662 ( 4887 PWs) bands (ev): -14.3179 -14.3179 -9.7222 -9.7222 -9.7222 -9.7222 -7.6889 -7.6889 -5.8305 -5.8305 -5.7448 -5.7448 -5.3403 -5.3403 -4.0748 -4.0748 -4.0008 -4.0008 -4.0006 -4.0006 -1.8450 -1.8450 -1.8449 -1.8449 3.8891 3.8891 4.8550 4.8550 4.8552 4.8552 4.8699 4.8699 k =-0.4833 0.2972 0.5662 ( 4879 PWs) bands (ev): -14.3179 -14.3179 -9.7233 -9.7233 -9.7233 -9.7233 -7.6840 -7.6840 -5.8292 -5.8292 -5.7475 -5.7475 -5.3373 -5.3373 -4.0853 -4.0853 -3.9988 -3.9988 -3.9985 -3.9985 -1.8433 -1.8433 -1.8432 -1.8432 3.8978 3.8978 4.8497 4.8497 4.8498 4.8498 4.8691 4.8691 k =-0.4916 0.2814 0.5662 ( 4878 PWs) bands (ev): -14.3179 -14.3179 -9.7240 -9.7240 -9.7240 -9.7240 -7.6810 -7.6810 -5.8284 -5.8284 -5.7491 -5.7491 -5.3356 -5.3356 -4.0917 -4.0917 -3.9976 -3.9976 -3.9973 -3.9973 -1.8423 -1.8423 -1.8422 -1.8422 3.9031 3.9031 4.8464 4.8464 4.8466 4.8466 4.8686 4.8686 k =-0.5000 0.2657 0.5662 ( 4862 PWs) bands (ev): -14.3179 -14.3179 -9.7242 -9.7242 -9.7241 -9.7241 -7.6800 -7.6800 -5.8282 -5.8282 -5.7496 -5.7496 -5.3349 -5.3349 -4.0938 -4.0938 -3.9972 -3.9972 -3.9969 -3.9969 -1.8420 -1.8420 -1.8419 -1.8419 3.9049 3.9049 4.8453 4.8453 4.8455 4.8455 4.8684 4.8684 k = 0.0000 0.0000 0.5662 ( 4888 PWs) bands (ev): -14.3570 -14.3570 -9.8158 -9.8158 -9.4515 -9.4515 -7.5838 -7.5838 -6.1398 -6.1398 -5.3951 -5.3951 -4.8766 -4.8766 -4.5688 -4.5688 -4.4563 -4.4563 -3.9002 -3.9002 -2.2053 -2.2053 -1.9860 -1.9860 3.4140 3.4140 4.9025 4.9025 5.0416 5.0416 5.2700 5.2700 k = 0.0083 0.0157 0.5662 ( 4892 PWs) bands (ev): -14.3569 -14.3569 -9.8155 -9.8155 -9.4517 -9.4517 -7.5850 -7.5850 -6.1395 -6.1395 -5.3951 -5.3951 -4.8766 -4.8766 -4.5688 -4.5688 -4.4566 -4.4566 -3.8984 -3.8984 -2.2055 -2.2055 -1.9864 -1.9864 3.4133 3.4133 4.9041 4.9041 5.0424 5.0424 5.2677 5.2677 k = 0.0167 0.0314 0.5662 ( 4888 PWs) bands (ev): -14.3567 -14.3567 -9.8147 -9.8147 -9.4523 -9.4523 -7.5885 -7.5885 -6.1386 -6.1386 -5.3951 -5.3951 -4.8765 -4.8765 -4.5688 -4.5688 -4.4573 -4.4573 -3.8928 -3.8928 -2.2061 -2.2061 -1.9876 -1.9876 3.4111 3.4111 4.9087 4.9087 5.0447 5.0447 5.2609 5.2609 k = 0.0250 0.0471 0.5662 ( 4882 PWs) bands (ev): -14.3564 -14.3564 -9.8132 -9.8132 -9.4533 -9.4533 -7.5942 -7.5942 -6.1371 -6.1371 -5.3952 -5.3952 -4.8763 -4.8763 -4.5688 -4.5688 -4.4586 -4.4586 -3.8835 -3.8835 -2.2071 -2.2071 -1.9896 -1.9896 3.4076 3.4076 4.9163 4.9163 5.0486 5.0486 5.2497 5.2497 k = 0.0333 0.0627 0.5662 ( 4878 PWs) bands (ev): -14.3560 -14.3560 -9.8113 -9.8113 -9.4547 -9.4547 -7.6021 -7.6021 -6.1349 -6.1349 -5.3954 -5.3954 -4.8760 -4.8760 -4.5688 -4.5688 -4.4604 -4.4604 -3.8707 -3.8707 -2.2084 -2.2084 -1.9923 -1.9923 3.4027 3.4027 4.9268 4.9268 5.0540 5.0540 5.2342 5.2342 k = 0.0417 0.0784 0.5662 ( 4882 PWs) bands (ev): -14.3554 -14.3554 -9.8088 -9.8088 -9.4565 -9.4565 -7.6120 -7.6120 -6.1323 -6.1323 -5.3956 -5.3956 -4.8756 -4.8756 -4.5689 -4.5689 -4.4626 -4.4626 -3.8544 -3.8544 -2.2101 -2.2101 -1.9958 -1.9958 3.3966 3.3966 4.9400 4.9400 5.0608 5.0608 5.2146 5.2146 k = 0.0500 0.0941 0.5662 ( 4902 PWs) bands (ev): -14.3548 -14.3548 -9.8057 -9.8057 -9.4588 -9.4588 -7.6238 -7.6238 -6.1292 -6.1292 -5.3959 -5.3959 -4.8753 -4.8753 -4.5690 -4.5690 -4.4653 -4.4653 -3.8349 -3.8349 -2.2120 -2.2120 -2.0001 -2.0001 3.3892 3.3892 4.9559 4.9559 5.0690 5.0690 5.1912 5.1912 k = 0.0583 0.1098 0.5662 ( 4902 PWs) bands (ev): -14.3540 -14.3540 -9.8021 -9.8021 -9.4614 -9.4614 -7.6372 -7.6372 -6.1257 -6.1257 -5.3962 -5.3962 -4.8748 -4.8748 -4.5691 -4.5691 -4.4684 -4.4684 -3.8124 -3.8124 -2.2142 -2.2142 -2.0050 -2.0050 3.3808 3.3808 4.9742 4.9742 5.0784 5.0784 5.1642 5.1642 k = 0.0667 0.1255 0.5662 ( 4900 PWs) bands (ev): -14.3531 -14.3531 -9.7980 -9.7980 -9.4645 -9.4645 -7.6521 -7.6521 -6.1218 -6.1218 -5.3967 -5.3967 -4.8742 -4.8742 -4.5692 -4.5692 -4.4719 -4.4719 -3.7871 -3.7871 -2.2166 -2.2166 -2.0106 -2.0106 3.3713 3.3713 4.9946 4.9946 5.0891 5.0891 5.1341 5.1341 k = 0.0750 0.1412 0.5662 ( 4906 PWs) bands (ev): -14.3522 -14.3522 -9.7934 -9.7934 -9.4679 -9.4679 -7.6682 -7.6682 -6.1176 -6.1176 -5.3973 -5.3973 -4.8736 -4.8736 -4.5693 -4.5693 -4.4757 -4.4757 -3.7592 -3.7592 -2.2192 -2.2192 -2.0169 -2.0169 3.3610 3.3610 5.0168 5.0168 5.1007 5.1007 5.1013 5.1013 k = 0.0833 0.1568 0.5662 ( 4902 PWs) bands (ev): -14.3512 -14.3512 -9.7883 -9.7883 -9.4718 -9.4718 -7.6854 -7.6854 -6.1131 -6.1131 -5.3980 -5.3980 -4.8730 -4.8730 -4.5694 -4.5694 -4.4798 -4.4798 -3.7290 -3.7290 -2.2217 -2.2217 -2.0237 -2.0237 3.3499 3.3499 5.0407 5.0407 5.0659 5.0659 5.1134 5.1134 k = 0.0917 0.1725 0.5662 ( 4902 PWs) bands (ev): -14.3501 -14.3501 -9.7827 -9.7827 -9.4760 -9.4760 -7.7034 -7.7034 -6.1084 -6.1084 -5.3988 -5.3988 -4.8723 -4.8723 -4.5696 -4.5696 -4.4842 -4.4842 -3.6970 -3.6970 -2.2243 -2.2243 -2.0311 -2.0311 3.3383 3.3383 5.0287 5.0287 5.0657 5.0657 5.1269 5.1269 k = 0.1000 0.1882 0.5662 ( 4906 PWs) bands (ev): -14.3489 -14.3489 -9.7766 -9.7766 -9.4806 -9.4806 -7.7219 -7.7219 -6.1036 -6.1036 -5.3998 -5.3998 -4.8715 -4.8715 -4.5697 -4.5697 -4.4887 -4.4887 -3.6633 -3.6633 -2.2269 -2.2269 -2.0390 -2.0390 3.3261 3.3261 4.9900 4.9900 5.0917 5.0917 5.1411 5.1411 k = 0.1083 0.2039 0.5662 ( 4910 PWs) bands (ev): -14.3478 -14.3478 -9.7702 -9.7702 -9.4856 -9.4856 -7.7408 -7.7408 -6.0987 -6.0987 -5.4009 -5.4009 -4.8708 -4.8708 -4.5699 -4.5699 -4.4935 -4.4935 -3.6285 -3.6285 -2.2293 -2.2293 -2.0473 -2.0473 3.3137 3.3137 4.9502 4.9502 5.1182 5.1182 5.1559 5.1559 k = 0.1167 0.2196 0.5662 ( 4892 PWs) bands (ev): -14.3465 -14.3465 -9.7633 -9.7633 -9.4910 -9.4910 -7.7597 -7.7597 -6.0937 -6.0937 -5.4021 -5.4021 -4.8700 -4.8700 -4.5700 -4.5700 -4.4983 -4.4983 -3.5927 -3.5927 -2.2315 -2.2315 -2.0561 -2.0561 3.3010 3.3010 4.9098 4.9098 5.1448 5.1448 5.1712 5.1712 k = 0.1250 0.2353 0.5662 ( 4904 PWs) bands (ev): -14.3453 -14.3453 -9.7560 -9.7560 -9.4968 -9.4968 -7.7786 -7.7786 -6.0888 -6.0888 -5.4035 -5.4035 -4.8693 -4.8693 -4.5701 -4.5701 -4.5032 -4.5032 -3.5565 -3.5565 -2.2334 -2.2334 -2.0652 -2.0652 3.2884 3.2884 4.8691 4.8691 5.1713 5.1713 5.1868 5.1868 k = 0.1333 0.2509 0.5662 ( 4896 PWs) bands (ev): -14.3441 -14.3441 -9.7483 -9.7483 -9.5029 -9.5029 -7.7972 -7.7972 -6.0840 -6.0840 -5.4049 -5.4049 -4.8685 -4.8685 -4.5702 -4.5702 -4.5081 -4.5081 -3.5202 -3.5202 -2.2350 -2.2350 -2.0745 -2.0745 3.2758 3.2758 4.8287 4.8287 5.1971 5.1971 5.2027 5.2027 k = 0.1417 0.2666 0.5662 ( 4896 PWs) bands (ev): -14.3429 -14.3429 -9.7404 -9.7404 -9.5093 -9.5093 -7.8154 -7.8154 -6.0792 -6.0792 -5.4064 -5.4064 -4.8677 -4.8677 -4.5702 -4.5702 -4.5130 -4.5130 -3.4842 -3.4842 -2.2363 -2.2363 -2.0841 -2.0841 3.2634 3.2634 4.7889 4.7889 5.2187 5.2187 5.2221 5.2221 k = 0.1500 0.2823 0.5662 ( 4894 PWs) bands (ev): -14.3417 -14.3417 -9.7321 -9.7321 -9.5162 -9.5162 -7.8328 -7.8328 -6.0746 -6.0746 -5.4079 -5.4079 -4.8670 -4.8670 -4.5702 -4.5702 -4.5178 -4.5178 -3.4489 -3.4489 -2.2371 -2.2371 -2.0939 -2.0939 3.2515 3.2515 4.7501 4.7501 5.2346 5.2346 5.2458 5.2458 k = 0.1583 0.2980 0.5662 ( 4896 PWs) bands (ev): -14.3405 -14.3405 -9.7235 -9.7235 -9.5233 -9.5233 -7.8495 -7.8495 -6.0702 -6.0702 -5.4094 -5.4094 -4.8663 -4.8663 -4.5702 -4.5702 -4.5226 -4.5226 -3.4146 -3.4146 -2.2374 -2.2374 -2.1037 -2.1037 3.2400 3.2400 4.7126 4.7126 5.2504 5.2504 5.2680 5.2680 k = 0.1667 0.3137 0.5662 ( 4910 PWs) bands (ev): -14.3394 -14.3394 -9.7147 -9.7147 -9.5308 -9.5308 -7.8652 -7.8652 -6.0661 -6.0661 -5.4110 -5.4110 -4.8656 -4.8656 -4.5700 -4.5700 -4.5272 -4.5272 -3.3819 -3.3819 -2.2372 -2.2372 -2.1136 -2.1136 3.2291 3.2291 4.6770 4.6770 5.2659 5.2659 5.2885 5.2885 k = 0.1750 0.3294 0.5662 ( 4910 PWs) bands (ev): -14.3384 -14.3384 -9.7056 -9.7056 -9.5386 -9.5386 -7.8799 -7.8799 -6.0622 -6.0622 -5.4125 -5.4125 -4.8650 -4.8650 -4.5698 -4.5698 -4.5316 -4.5316 -3.3509 -3.3509 -2.2364 -2.2364 -2.1235 -2.1235 3.2189 3.2189 4.6434 4.6434 5.2809 5.2809 5.3069 5.3069 k = 0.1833 0.3451 0.5662 ( 4908 PWs) bands (ev): -14.3374 -14.3374 -9.6964 -9.6964 -9.5466 -9.5466 -7.8933 -7.8933 -6.0586 -6.0586 -5.4139 -5.4139 -4.8644 -4.8644 -4.5695 -4.5695 -4.5358 -4.5358 -3.3222 -3.3222 -2.2350 -2.2350 -2.1332 -2.1332 3.2095 3.2095 4.6124 4.6124 5.2953 5.2953 5.3232 5.3232 k = 0.1917 0.3607 0.5662 ( 4912 PWs) bands (ev): -14.3366 -14.3366 -9.6870 -9.6870 -9.5550 -9.5550 -7.9053 -7.9053 -6.0554 -6.0554 -5.4153 -5.4153 -4.8639 -4.8639 -4.5690 -4.5690 -4.5398 -4.5398 -3.2960 -3.2960 -2.2330 -2.2330 -2.1428 -2.1428 3.2010 3.2010 4.5841 4.5841 5.3090 5.3090 5.3373 5.3373 k = 0.2000 0.3764 0.5662 ( 4908 PWs) bands (ev): -14.3358 -14.3358 -9.6774 -9.6774 -9.5636 -9.5636 -7.9160 -7.9160 -6.0525 -6.0525 -5.4165 -5.4165 -4.8634 -4.8634 -4.5684 -4.5684 -4.5436 -4.5436 -3.2726 -3.2726 -2.2303 -2.2303 -2.1522 -2.1522 3.1935 3.1935 4.5590 4.5590 5.3217 5.3217 5.3490 5.3490 k = 0.2083 0.3921 0.5662 ( 4908 PWs) bands (ev): -14.3351 -14.3351 -9.6678 -9.6678 -9.5724 -9.5724 -7.9251 -7.9251 -6.0500 -6.0500 -5.4176 -5.4176 -4.8629 -4.8629 -4.5676 -4.5676 -4.5471 -4.5471 -3.2523 -3.2523 -2.2270 -2.2270 -2.1614 -2.1614 3.1870 3.1870 4.5372 4.5372 5.3334 5.3334 5.3584 5.3584 k = 0.2167 0.4078 0.5662 ( 4908 PWs) bands (ev): -14.3345 -14.3345 -9.6581 -9.6581 -9.5814 -9.5814 -7.9327 -7.9327 -6.0480 -6.0480 -5.4185 -5.4185 -4.8626 -4.8626 -4.5666 -4.5666 -4.5503 -4.5503 -3.2353 -3.2353 -2.2231 -2.2231 -2.1702 -2.1702 3.1816 3.1816 4.5190 4.5190 5.3439 5.3439 5.3653 5.3653 k = 0.2250 0.4235 0.5662 ( 4912 PWs) bands (ev): -14.3341 -14.3341 -9.6483 -9.6483 -9.5906 -9.5906 -7.9387 -7.9387 -6.0464 -6.0464 -5.4193 -5.4193 -4.8623 -4.8623 -4.5655 -4.5655 -4.5533 -4.5533 -3.2219 -3.2219 -2.2185 -2.2185 -2.1786 -2.1786 3.1774 3.1774 4.5046 4.5046 5.3529 5.3529 5.3699 5.3699 k = 0.2333 0.4392 0.5662 ( 4914 PWs) bands (ev): -14.3338 -14.3338 -9.6386 -9.6386 -9.6000 -9.6000 -7.9430 -7.9430 -6.0452 -6.0452 -5.4198 -5.4198 -4.8621 -4.8621 -4.5641 -4.5641 -4.5559 -4.5559 -3.2122 -3.2122 -2.2133 -2.2133 -2.1865 -2.1865 3.1743 3.1743 4.4942 4.4942 5.3604 5.3604 5.3722 5.3722 k = 0.2417 0.4548 0.5662 ( 4908 PWs) bands (ev): -14.3336 -14.3336 -9.6288 -9.6288 -9.6095 -9.6095 -7.9455 -7.9455 -6.0445 -6.0445 -5.4201 -5.4201 -4.8620 -4.8620 -4.5624 -4.5624 -4.5584 -4.5584 -3.2063 -3.2063 -2.2074 -2.2074 -2.1940 -2.1940 3.1725 3.1725 4.4879 4.4879 5.3663 5.3663 5.3723 5.3723 k = 0.2500 0.4705 0.5662 ( 4900 PWs) bands (ev): -14.3335 -14.3335 -9.6191 -9.6191 -9.6191 -9.6191 -7.9464 -7.9464 -6.0443 -6.0443 -5.4202 -5.4202 -4.8619 -4.8619 -4.5607 -4.5607 -4.5603 -4.5603 -3.2043 -3.2043 -2.2012 -2.2012 -2.2009 -2.2009 3.1718 3.1718 4.4858 4.4858 5.3699 5.3699 5.3707 5.3707 Writing output data file B5H9.save init_run : 0.52s CPU 0.32s WALL ( 1 calls) electrons : 196.12s CPU 113.94s WALL ( 1 calls) Called by init_run: wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) potinit : 0.22s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 196.12s CPU 113.93s WALL ( 1 calls) v_of_rho : 0.08s CPU 0.04s WALL ( 1 calls) v_h : 0.06s CPU 0.03s WALL ( 1 calls) v_xc : 0.03s CPU 0.01s WALL ( 1 calls) newd : 0.02s CPU 0.02s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.30s WALL ( 292 calls) cegterg : 171.02s CPU 99.20s WALL ( 371 calls) Called by sum_band: Called by *egterg: h_psi : 115.62s CPU 64.87s WALL ( 6167 calls) s_psi : 3.35s CPU 1.77s WALL ( 6167 calls) g_psi : 0.30s CPU 0.16s WALL ( 5504 calls) cdiaghg : 55.22s CPU 33.62s WALL ( 5796 calls) cegterg:over : 6.49s CPU 3.78s WALL ( 5504 calls) cegterg:upda : 5.92s CPU 3.44s WALL ( 5504 calls) cegterg:last : 3.13s CPU 1.80s WALL ( 1027 calls) cdiaghg:chol : 2.96s CPU 1.87s WALL ( 5796 calls) cdiaghg:inve : 1.38s CPU 0.85s WALL ( 5796 calls) cdiaghg:para : 2.92s CPU 1.81s WALL ( 11592 calls) Called by h_psi: h_psi:vloc : 106.28s CPU 59.56s WALL ( 6167 calls) h_psi:vnl : 9.09s CPU 5.17s WALL ( 6167 calls) add_vuspsi : 4.08s CPU 2.32s WALL ( 6167 calls) General routines calbec : 4.97s CPU 2.83s WALL ( 6167 calls) fft : 0.10s CPU 0.06s WALL ( 19 calls) ffts : 0.04s CPU 0.02s WALL ( 4 calls) fftw : 97.53s CPU 54.73s WALL ( 448120 calls) interpolate : 0.06s CPU 0.03s WALL ( 4 calls) davcio : 0.34s CPU 0.56s WALL ( 584 calls) Parallel routines fft_scatter : 45.01s CPU 25.83s WALL ( 448143 calls) PWSCF : 3m26.64s CPU 2m17.83s WALL This run was terminated on: 22:11: 6 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=