Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:28:36 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./BaxAlSix2.save/ file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 57 52 15 956 828 131 Max 58 53 16 958 838 133 Sum 2057 1881 551 34437 29975 4731 bravais-lattice index = 14 lattice parameter (alat) = 13.1803 a.u. unit-cell volume = 761.1278 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 193.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.180345 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.816007 celldm(5)= -0.816007 celldm(6)= 0.632015 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.632015 0.774956 0.000000 ) a(3) = ( -0.816007 -0.387478 0.428943 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.815549 1.165655 ) b(2) = ( 0.000000 1.290396 1.165655 ) b(3) = ( 0.000000 0.000000 2.331309 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e 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 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) Al 3.00 26.98150 Al( 1.00) Si 4.00 28.08550 Si( 1.00) 4 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 1 1 1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 329 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030395 k( 2) = ( 0.0000000 0.0000000 0.0219935), wk = 0.0030395 k( 3) = ( 0.0000000 0.0000000 0.0439870), wk = 0.0030395 k( 4) = ( 0.0000000 0.0000000 0.0659805), wk = 0.0030395 k( 5) = ( 0.0000000 0.0000000 0.0879739), wk = 0.0030395 k( 6) = ( 0.0000000 0.0000000 0.1099674), wk = 0.0030395 k( 7) = ( 0.0000000 0.0000000 0.1319609), wk = 0.0030395 k( 8) = ( 0.0000000 0.0000000 0.1539544), wk = 0.0030395 k( 9) = ( 0.0000000 0.0000000 0.1759479), wk = 0.0030395 k( 10) = ( 0.0000000 0.0000000 0.1979414), wk = 0.0030395 k( 11) = ( 0.0000000 0.0000000 0.2199348), wk = 0.0030395 k( 12) = ( 0.0000000 0.0000000 0.2419283), wk = 0.0030395 k( 13) = ( 0.0000000 0.0000000 0.2639218), wk = 0.0030395 k( 14) = ( 0.0000000 0.0000000 0.2859153), wk = 0.0030395 k( 15) = ( 0.0000000 0.0000000 0.3079088), wk = 0.0030395 k( 16) = ( 0.0000000 0.0000000 0.3299023), wk = 0.0030395 k( 17) = ( 0.0000000 0.0000000 0.3518958), wk = 0.0030395 k( 18) = ( 0.0000000 0.0000000 0.3738892), wk = 0.0030395 k( 19) = ( 0.0000000 0.0000000 0.3958827), wk = 0.0030395 k( 20) = ( 0.0000000 0.0000000 0.4178762), wk = 0.0030395 k( 21) = ( 0.0000000 0.0000000 0.4398697), wk = 0.0030395 k( 22) = ( 0.0000000 0.0000000 0.4618632), wk = 0.0030395 k( 23) = ( 0.0000000 0.0000000 0.4838567), wk = 0.0030395 k( 24) = ( 0.0000000 0.0000000 0.5058502), wk = 0.0030395 k( 25) = ( 0.0000000 0.0000000 0.5278436), wk = 0.0030395 k( 26) = ( 0.0000000 0.0000000 0.5498371), wk = 0.0030395 k( 27) = ( 0.0000000 0.0000000 0.5718306), wk = 0.0030395 k( 28) = ( 0.0000000 0.0000000 0.5938241), wk = 0.0030395 k( 29) = ( 0.0000000 0.0000000 0.6158176), wk = 0.0030395 k( 30) = ( 0.0000000 0.0000000 0.6378111), wk = 0.0030395 k( 31) = ( 0.0000000 0.0000000 0.6598046), wk = 0.0030395 k( 32) = ( 0.0000000 0.0000000 0.6817980), wk = 0.0030395 k( 33) = ( 0.0000000 0.0000000 0.7037915), wk = 0.0030395 k( 34) = ( 0.0000000 0.0000000 0.7257850), wk = 0.0030395 k( 35) = ( 0.0000000 0.0000000 0.7477785), wk = 0.0030395 k( 36) = ( 0.0000000 0.0000000 0.7697720), wk = 0.0030395 k( 37) = ( 0.0000000 0.0000000 0.7917655), wk = 0.0030395 k( 38) = ( 0.0000000 0.0000000 0.8137589), wk = 0.0030395 k( 39) = ( 0.0000000 0.0000000 0.8357524), wk = 0.0030395 k( 40) = ( 0.0000000 0.0000000 0.8577459), wk = 0.0030395 k( 41) = ( 0.0000000 0.0000000 0.8797394), wk = 0.0030395 k( 42) = ( 0.0000000 0.0000000 0.9017329), wk = 0.0030395 k( 43) = ( 0.0000000 0.0000000 0.9237264), wk = 0.0030395 k( 44) = ( 0.0000000 0.0000000 0.9457199), wk = 0.0030395 k( 45) = ( 0.0000000 0.0000000 0.9677133), wk = 0.0030395 k( 46) = ( 0.0000000 0.0000000 0.9897068), wk = 0.0030395 k( 47) = ( 0.0000000 0.0000000 1.0117003), wk = 0.0030395 k( 48) = ( 0.0000000 0.0000000 1.0336938), wk = 0.0030395 k( 49) = ( 0.0000000 0.0000000 1.0556873), wk = 0.0030395 k( 50) = ( 0.0000000 0.0000000 1.0776808), wk = 0.0030395 k( 51) = ( 0.0000000 0.0000000 1.0996742), wk = 0.0030395 k( 52) = ( 0.0000000 0.0000000 1.1216677), wk = 0.0030395 k( 53) = ( 0.0000000 0.0000000 1.1436612), wk = 0.0030395 k( 54) = ( 0.0000000 0.0000000 1.1656547), wk = 0.0030395 k( 55) = ( 0.0000000 0.0000000 1.1656547), wk = 0.0030395 k( 56) = ( -0.0093950 0.0197853 1.1656547), wk = 0.0030395 k( 57) = ( -0.0187899 0.0395705 1.1656547), wk = 0.0030395 k( 58) = ( -0.0281849 0.0593558 1.1656547), wk = 0.0030395 k( 59) = ( -0.0375798 0.0791410 1.1656547), wk = 0.0030395 k( 60) = ( -0.0469748 0.0989263 1.1656547), wk = 0.0030395 k( 61) = ( -0.0563697 0.1187116 1.1656547), wk = 0.0030395 k( 62) = ( -0.0563697 0.1187116 1.1656547), wk = 0.0030395 k( 63) = ( -0.0630914 0.1328670 1.1499844), wk = 0.0030395 k( 64) = ( -0.0698131 0.1470225 1.1343141), wk = 0.0030395 k( 65) = ( -0.0765347 0.1611780 1.1186438), wk = 0.0030395 k( 66) = ( -0.0832564 0.1753334 1.1029735), wk = 0.0030395 k( 67) = ( -0.0899781 0.1894889 1.0873032), wk = 0.0030395 k( 68) = ( -0.0966998 0.2036444 1.0716330), wk = 0.0030395 k( 69) = ( -0.1034214 0.2177998 1.0559627), wk = 0.0030395 k( 70) = ( -0.1101431 0.2319553 1.0402924), wk = 0.0030395 k( 71) = ( -0.1168648 0.2461108 1.0246221), wk = 0.0030395 k( 72) = ( -0.1235865 0.2602662 1.0089518), wk = 0.0030395 k( 73) = ( -0.1303081 0.2744217 0.9932815), wk = 0.0030395 k( 74) = ( -0.1370298 0.2885772 0.9776112), wk = 0.0030395 k( 75) = ( -0.1437515 0.3027326 0.9619409), wk = 0.0030395 k( 76) = ( -0.1504731 0.3168881 0.9462706), wk = 0.0030395 k( 77) = ( -0.1571948 0.3310436 0.9306003), wk = 0.0030395 k( 78) = ( -0.1639165 0.3451990 0.9149300), wk = 0.0030395 k( 79) = ( -0.1706381 0.3593545 0.8992597), wk = 0.0030395 k( 80) = ( -0.1773598 0.3735100 0.8835894), wk = 0.0030395 k( 81) = ( -0.1840815 0.3876654 0.8679191), wk = 0.0030395 k( 82) = ( -0.1908032 0.4018209 0.8522488), wk = 0.0030395 k( 83) = ( -0.1975248 0.4159764 0.8365785), wk = 0.0030395 k( 84) = ( -0.2042465 0.4301318 0.8209082), wk = 0.0030395 k( 85) = ( -0.2109682 0.4442873 0.8052380), wk = 0.0030395 k( 86) = ( -0.2176898 0.4584428 0.7895677), wk = 0.0030395 k( 87) = ( -0.2244115 0.4725983 0.7738973), wk = 0.0030395 k( 88) = ( -0.2311332 0.4867537 0.7582271), wk = 0.0030395 k( 89) = ( -0.2378549 0.5009092 0.7425568), wk = 0.0030395 k( 90) = ( -0.2445765 0.5150647 0.7268865), wk = 0.0030395 k( 91) = ( -0.2512982 0.5292201 0.7112162), wk = 0.0030395 k( 92) = ( -0.2580199 0.5433756 0.6955459), wk = 0.0030395 k( 93) = ( -0.2647415 0.5575311 0.6798756), wk = 0.0030395 k( 94) = ( -0.2714632 0.5716865 0.6642053), wk = 0.0030395 k( 95) = ( -0.2781849 0.5858420 0.6485350), wk = 0.0030395 k( 96) = ( -0.2781849 0.5858420 0.6485350), wk = 0.0030395 k( 97) = ( -0.2715614 0.5718934 0.6330937), wk = 0.0030395 k( 98) = ( -0.2649380 0.5579447 0.6176524), wk = 0.0030395 k( 99) = ( -0.2583145 0.5439961 0.6022111), wk = 0.0030395 k( 100) = ( -0.2516911 0.5300475 0.5867698), wk = 0.0030395 k( 101) = ( -0.2450676 0.5160989 0.5713285), wk = 0.0030395 k( 102) = ( -0.2384442 0.5021503 0.5558871), wk = 0.0030395 k( 103) = ( -0.2318207 0.4882017 0.5404459), wk = 0.0030395 k( 104) = ( -0.2251973 0.4742530 0.5250045), wk = 0.0030395 k( 105) = ( -0.2185738 0.4603044 0.5095632), wk = 0.0030395 k( 106) = ( -0.2119504 0.4463558 0.4941219), wk = 0.0030395 k( 107) = ( -0.2053269 0.4324072 0.4786806), wk = 0.0030395 k( 108) = ( -0.1987035 0.4184586 0.4632393), wk = 0.0030395 k( 109) = ( -0.1920800 0.4045099 0.4477980), wk = 0.0030395 k( 110) = ( -0.1854566 0.3905613 0.4323567), wk = 0.0030395 k( 111) = ( -0.1788331 0.3766127 0.4169154), wk = 0.0030395 k( 112) = ( -0.1722097 0.3626641 0.4014740), wk = 0.0030395 k( 113) = ( -0.1655862 0.3487155 0.3860327), wk = 0.0030395 k( 114) = ( -0.1589628 0.3347668 0.3705914), wk = 0.0030395 k( 115) = ( -0.1523393 0.3208182 0.3551501), wk = 0.0030395 k( 116) = ( -0.1457159 0.3068696 0.3397088), wk = 0.0030395 k( 117) = ( -0.1390924 0.2929210 0.3242675), wk = 0.0030395 k( 118) = ( -0.1324690 0.2789724 0.3088262), wk = 0.0030395 k( 119) = ( -0.1258455 0.2650238 0.2933849), wk = 0.0030395 k( 120) = ( -0.1192221 0.2510751 0.2779436), wk = 0.0030395 k( 121) = ( -0.1125986 0.2371265 0.2625023), wk = 0.0030395 k( 122) = ( -0.1059752 0.2231779 0.2470610), wk = 0.0030395 k( 123) = ( -0.0993517 0.2092293 0.2316196), wk = 0.0030395 k( 124) = ( -0.0927283 0.1952807 0.2161783), wk = 0.0030395 k( 125) = ( -0.0861048 0.1813320 0.2007370), wk = 0.0030395 k( 126) = ( -0.0794814 0.1673834 0.1852957), wk = 0.0030395 k( 127) = ( -0.0728579 0.1534348 0.1698544), wk = 0.0030395 k( 128) = ( -0.0662345 0.1394862 0.1544131), wk = 0.0030395 k( 129) = ( -0.0596110 0.1255376 0.1389718), wk = 0.0030395 k( 130) = ( -0.0529876 0.1115889 0.1235305), wk = 0.0030395 k( 131) = ( -0.0463641 0.0976403 0.1080892), wk = 0.0030395 k( 132) = ( -0.0397407 0.0836917 0.0926479), wk = 0.0030395 k( 133) = ( -0.0331173 0.0697431 0.0772066), wk = 0.0030395 k( 134) = ( -0.0264938 0.0557945 0.0617652), wk = 0.0030395 k( 135) = ( -0.0198703 0.0418459 0.0463239), wk = 0.0030395 k( 136) = ( -0.0132469 0.0278972 0.0308826), wk = 0.0030395 k( 137) = ( -0.0066235 0.0139486 0.0154413), wk = 0.0030395 k( 138) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030395 k( 139) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030395 k( 140) = ( 0.0200000 0.0094969 0.0000000), wk = 0.0030395 k( 141) = ( 0.0400000 0.0189938 0.0000000), wk = 0.0030395 k( 142) = ( 0.0600000 0.0284908 0.0000000), wk = 0.0030395 k( 143) = ( 0.0800000 0.0379877 0.0000000), wk = 0.0030395 k( 144) = ( 0.1000000 0.0474846 0.0000000), wk = 0.0030395 k( 145) = ( 0.1200000 0.0569815 0.0000000), wk = 0.0030395 k( 146) = ( 0.1400000 0.0664785 0.0000000), wk = 0.0030395 k( 147) = ( 0.1600000 0.0759754 0.0000000), wk = 0.0030395 k( 148) = ( 0.1800000 0.0854723 0.0000000), wk = 0.0030395 k( 149) = ( 0.2000000 0.0949692 0.0000000), wk = 0.0030395 k( 150) = ( 0.2200000 0.1044662 0.0000000), wk = 0.0030395 k( 151) = ( 0.2400000 0.1139631 0.0000000), wk = 0.0030395 k( 152) = ( 0.2600000 0.1234600 0.0000000), wk = 0.0030395 k( 153) = ( 0.2800000 0.1329569 0.0000000), wk = 0.0030395 k( 154) = ( 0.3000000 0.1424539 0.0000000), wk = 0.0030395 k( 155) = ( 0.3200000 0.1519508 0.0000000), wk = 0.0030395 k( 156) = ( 0.3400000 0.1614477 0.0000000), wk = 0.0030395 k( 157) = ( 0.3600000 0.1709446 0.0000000), wk = 0.0030395 k( 158) = ( 0.3800000 0.1804416 0.0000000), wk = 0.0030395 k( 159) = ( 0.4000000 0.1899385 0.0000000), wk = 0.0030395 k( 160) = ( 0.4200000 0.1994354 0.0000000), wk = 0.0030395 k( 161) = ( 0.4400000 0.2089323 0.0000000), wk = 0.0030395 k( 162) = ( 0.4600000 0.2184293 0.0000000), wk = 0.0030395 k( 163) = ( 0.4800000 0.2279262 0.0000000), wk = 0.0030395 k( 164) = ( 0.5000000 0.2374231 0.0000000), wk = 0.0030395 k( 165) = ( 0.5000000 0.2374231 0.0000000), wk = 0.0030395 k( 166) = ( 0.4932783 0.2515786 0.0156703), wk = 0.0030395 k( 167) = ( 0.4865567 0.2657341 0.0313406), wk = 0.0030395 k( 168) = ( 0.4798350 0.2798895 0.0470109), wk = 0.0030395 k( 169) = ( 0.4731133 0.2940450 0.0626812), wk = 0.0030395 k( 170) = ( 0.4663916 0.3082005 0.0783515), wk = 0.0030395 k( 171) = ( 0.4596700 0.3223559 0.0940218), wk = 0.0030395 k( 172) = ( 0.4529483 0.3365114 0.1096920), wk = 0.0030395 k( 173) = ( 0.4462266 0.3506669 0.1253623), wk = 0.0030395 k( 174) = ( 0.4395050 0.3648223 0.1410327), wk = 0.0030395 k( 175) = ( 0.4327833 0.3789778 0.1567029), wk = 0.0030395 k( 176) = ( 0.4260616 0.3931333 0.1723732), wk = 0.0030395 k( 177) = ( 0.4193400 0.4072887 0.1880435), wk = 0.0030395 k( 178) = ( 0.4126183 0.4214442 0.2037138), wk = 0.0030395 k( 179) = ( 0.4058966 0.4355997 0.2193841), wk = 0.0030395 k( 180) = ( 0.3991749 0.4497551 0.2350544), wk = 0.0030395 k( 181) = ( 0.3924533 0.4639106 0.2507247), wk = 0.0030395 k( 182) = ( 0.3857316 0.4780661 0.2663950), wk = 0.0030395 k( 183) = ( 0.3790099 0.4922215 0.2820653), wk = 0.0030395 k( 184) = ( 0.3722883 0.5063770 0.2977356), wk = 0.0030395 k( 185) = ( 0.3655666 0.5205325 0.3134059), wk = 0.0030395 k( 186) = ( 0.3588449 0.5346879 0.3290762), wk = 0.0030395 k( 187) = ( 0.3521232 0.5488434 0.3447465), wk = 0.0030395 k( 188) = ( 0.3454016 0.5629989 0.3604168), wk = 0.0030395 k( 189) = ( 0.3386799 0.5771543 0.3760870), wk = 0.0030395 k( 190) = ( 0.3319582 0.5913098 0.3917574), wk = 0.0030395 k( 191) = ( 0.3252366 0.6054653 0.4074277), wk = 0.0030395 k( 192) = ( 0.3185149 0.6196208 0.4230979), wk = 0.0030395 k( 193) = ( 0.3117932 0.6337762 0.4387682), wk = 0.0030395 k( 194) = ( 0.3050716 0.6479317 0.4544385), wk = 0.0030395 k( 195) = ( 0.2983499 0.6620872 0.4701088), wk = 0.0030395 k( 196) = ( 0.2916282 0.6762426 0.4857791), wk = 0.0030395 k( 197) = ( 0.2849065 0.6903981 0.5014494), wk = 0.0030395 k( 198) = ( 0.2781849 0.7045535 0.5171197), wk = 0.0030395 k( 199) = ( 0.2781849 0.7045535 0.5171197), wk = 0.0030395 k( 200) = ( 0.2583145 0.7003138 0.5218131), wk = 0.0030395 k( 201) = ( 0.2384442 0.6960741 0.5265065), wk = 0.0030395 k( 202) = ( 0.2185738 0.6918345 0.5311999), wk = 0.0030395 k( 203) = ( 0.1987035 0.6875948 0.5358933), wk = 0.0030395 k( 204) = ( 0.1788331 0.6833551 0.5405867), wk = 0.0030395 k( 205) = ( 0.1589628 0.6791154 0.5452801), wk = 0.0030395 k( 206) = ( 0.1390924 0.6748756 0.5499735), wk = 0.0030395 k( 207) = ( 0.1192221 0.6706360 0.5546669), wk = 0.0030395 k( 208) = ( 0.0993517 0.6663963 0.5593603), wk = 0.0030395 k( 209) = ( 0.0794814 0.6621566 0.5640537), wk = 0.0030395 k( 210) = ( 0.0596110 0.6579169 0.5687471), wk = 0.0030395 k( 211) = ( 0.0397407 0.6536772 0.5734405), wk = 0.0030395 k( 212) = ( 0.0198703 0.6494375 0.5781340), wk = 0.0030395 k( 213) = ( 0.0000000 0.6451978 0.5828274), wk = 0.0030395 k( 214) = ( 0.0000000 0.6451978 0.5828274), wk = 0.0030395 k( 215) = ( 0.0065790 0.6313429 0.5981649), wk = 0.0030395 k( 216) = ( 0.0131579 0.6174880 0.6135025), wk = 0.0030395 k( 217) = ( 0.0197368 0.6036331 0.6288400), wk = 0.0030395 k( 218) = ( 0.0263158 0.5897782 0.6441776), wk = 0.0030395 k( 219) = ( 0.0328947 0.5759233 0.6595152), wk = 0.0030395 k( 220) = ( 0.0394737 0.5620684 0.6748527), wk = 0.0030395 k( 221) = ( 0.0460526 0.5482135 0.6901903), wk = 0.0030395 k( 222) = ( 0.0526316 0.5343586 0.7055279), wk = 0.0030395 k( 223) = ( 0.0592105 0.5205037 0.7208654), wk = 0.0030395 k( 224) = ( 0.0657895 0.5066488 0.7362030), wk = 0.0030395 k( 225) = ( 0.0723684 0.4927939 0.7515405), wk = 0.0030395 k( 226) = ( 0.0789474 0.4789390 0.7668781), wk = 0.0030395 k( 227) = ( 0.0855263 0.4650841 0.7822157), wk = 0.0030395 k( 228) = ( 0.0921053 0.4512292 0.7975532), wk = 0.0030395 k( 229) = ( 0.0986842 0.4373743 0.8128908), wk = 0.0030395 k( 230) = ( 0.1052632 0.4235194 0.8282284), wk = 0.0030395 k( 231) = ( 0.1118421 0.4096645 0.8435659), wk = 0.0030395 k( 232) = ( 0.1184210 0.3958096 0.8589035), wk = 0.0030395 k( 233) = ( 0.1250000 0.3819547 0.8742410), wk = 0.0030395 k( 234) = ( 0.1315790 0.3680998 0.8895786), wk = 0.0030395 k( 235) = ( 0.1381579 0.3542449 0.9049161), wk = 0.0030395 k( 236) = ( 0.1447368 0.3403900 0.9202537), wk = 0.0030395 k( 237) = ( 0.1513158 0.3265351 0.9355913), wk = 0.0030395 k( 238) = ( 0.1578947 0.3126802 0.9509288), wk = 0.0030395 k( 239) = ( 0.1644737 0.2988253 0.9662664), wk = 0.0030395 k( 240) = ( 0.1710526 0.2849704 0.9816040), wk = 0.0030395 k( 241) = ( 0.1776316 0.2711155 0.9969415), wk = 0.0030395 k( 242) = ( 0.1842105 0.2572606 1.0122791), wk = 0.0030395 k( 243) = ( 0.1907895 0.2434057 1.0276166), wk = 0.0030395 k( 244) = ( 0.1973684 0.2295508 1.0429542), wk = 0.0030395 k( 245) = ( 0.2039474 0.2156959 1.0582918), wk = 0.0030395 k( 246) = ( 0.2105263 0.2018410 1.0736293), wk = 0.0030395 k( 247) = ( 0.2171053 0.1879861 1.0889669), wk = 0.0030395 k( 248) = ( 0.2236842 0.1741312 1.1043045), wk = 0.0030395 k( 249) = ( 0.2302632 0.1602763 1.1196420), wk = 0.0030395 k( 250) = ( 0.2368421 0.1464214 1.1349796), wk = 0.0030395 k( 251) = ( 0.2434210 0.1325665 1.1503171), wk = 0.0030395 k( 252) = ( 0.2500000 0.1187116 1.1656547), wk = 0.0030395 k( 253) = ( 0.2500000 0.1187116 1.1656547), wk = 0.0030395 k( 254) = ( 0.2678571 0.1271910 1.1562679), wk = 0.0030395 k( 255) = ( 0.2857143 0.1356704 1.1468811), wk = 0.0030395 k( 256) = ( 0.3035714 0.1441498 1.1374943), wk = 0.0030395 k( 257) = ( 0.3214286 0.1526292 1.1281075), wk = 0.0030395 k( 258) = ( 0.3392857 0.1611085 1.1187207), wk = 0.0030395 k( 259) = ( 0.3571429 0.1695879 1.1093339), wk = 0.0030395 k( 260) = ( 0.3750000 0.1780673 1.0999471), wk = 0.0030395 k( 261) = ( 0.3928571 0.1865467 1.0905602), wk = 0.0030395 k( 262) = ( 0.4107143 0.1950261 1.0811734), wk = 0.0030395 k( 263) = ( 0.4285714 0.2035055 1.0717866), wk = 0.0030395 k( 264) = ( 0.4464286 0.2119849 1.0623998), wk = 0.0030395 k( 265) = ( 0.4642857 0.2204643 1.0530130), wk = 0.0030395 k( 266) = ( 0.4821429 0.2289437 1.0436262), wk = 0.0030395 k( 267) = ( 0.5000000 0.2374231 1.0342394), wk = 0.0030395 k( 268) = ( 0.5000000 0.2374231 1.0342394), wk = 0.0030395 k( 269) = ( 0.5000000 0.2374231 1.0122343), wk = 0.0030395 k( 270) = ( 0.5000000 0.2374231 0.9902292), wk = 0.0030395 k( 271) = ( 0.5000000 0.2374231 0.9682241), wk = 0.0030395 k( 272) = ( 0.5000000 0.2374231 0.9462190), wk = 0.0030395 k( 273) = ( 0.5000000 0.2374231 0.9242139), wk = 0.0030395 k( 274) = ( 0.5000000 0.2374231 0.9022088), wk = 0.0030395 k( 275) = ( 0.5000000 0.2374231 0.8802038), wk = 0.0030395 k( 276) = ( 0.5000000 0.2374231 0.8581987), wk = 0.0030395 k( 277) = ( 0.5000000 0.2374231 0.8361935), wk = 0.0030395 k( 278) = ( 0.5000000 0.2374231 0.8141885), wk = 0.0030395 k( 279) = ( 0.5000000 0.2374231 0.7921834), wk = 0.0030395 k( 280) = ( 0.5000000 0.2374231 0.7701783), wk = 0.0030395 k( 281) = ( 0.5000000 0.2374231 0.7481732), wk = 0.0030395 k( 282) = ( 0.5000000 0.2374231 0.7261681), wk = 0.0030395 k( 283) = ( 0.5000000 0.2374231 0.7041630), wk = 0.0030395 k( 284) = ( 0.5000000 0.2374231 0.6821579), wk = 0.0030395 k( 285) = ( 0.5000000 0.2374231 0.6601528), wk = 0.0030395 k( 286) = ( 0.5000000 0.2374231 0.6381477), wk = 0.0030395 k( 287) = ( 0.5000000 0.2374231 0.6161426), wk = 0.0030395 k( 288) = ( 0.5000000 0.2374231 0.5941375), wk = 0.0030395 k( 289) = ( 0.5000000 0.2374231 0.5721324), wk = 0.0030395 k( 290) = ( 0.5000000 0.2374231 0.5501273), wk = 0.0030395 k( 291) = ( 0.5000000 0.2374231 0.5281222), wk = 0.0030395 k( 292) = ( 0.5000000 0.2374231 0.5061172), wk = 0.0030395 k( 293) = ( 0.5000000 0.2374231 0.4841121), wk = 0.0030395 k( 294) = ( 0.5000000 0.2374231 0.4621070), wk = 0.0030395 k( 295) = ( 0.5000000 0.2374231 0.4401019), wk = 0.0030395 k( 296) = ( 0.5000000 0.2374231 0.4180968), wk = 0.0030395 k( 297) = ( 0.5000000 0.2374231 0.3960917), wk = 0.0030395 k( 298) = ( 0.5000000 0.2374231 0.3740866), wk = 0.0030395 k( 299) = ( 0.5000000 0.2374231 0.3520815), wk = 0.0030395 k( 300) = ( 0.5000000 0.2374231 0.3300764), wk = 0.0030395 k( 301) = ( 0.5000000 0.2374231 0.3080713), wk = 0.0030395 k( 302) = ( 0.5000000 0.2374231 0.2860662), wk = 0.0030395 k( 303) = ( 0.5000000 0.2374231 0.2640611), wk = 0.0030395 k( 304) = ( 0.5000000 0.2374231 0.2420560), wk = 0.0030395 k( 305) = ( 0.5000000 0.2374231 0.2200509), wk = 0.0030395 k( 306) = ( 0.5000000 0.2374231 0.1980459), wk = 0.0030395 k( 307) = ( 0.5000000 0.2374231 0.1760407), wk = 0.0030395 k( 308) = ( 0.5000000 0.2374231 0.1540357), wk = 0.0030395 k( 309) = ( 0.5000000 0.2374231 0.1320306), wk = 0.0030395 k( 310) = ( 0.5000000 0.2374231 0.1100255), wk = 0.0030395 k( 311) = ( 0.5000000 0.2374231 0.0880204), wk = 0.0030395 k( 312) = ( 0.5000000 0.2374231 0.0660153), wk = 0.0030395 k( 313) = ( 0.5000000 0.2374231 0.0440102), wk = 0.0030395 k( 314) = ( 0.5000000 0.2374231 0.0220051), wk = 0.0030395 k( 315) = ( 0.5000000 0.2374231 0.0000000), wk = 0.0030395 k( 316) = ( 0.0000000 0.0000000 1.1656547), wk = 0.0030395 k( 317) = ( 0.0192308 0.0091317 1.1656547), wk = 0.0030395 k( 318) = ( 0.0384615 0.0182633 1.1656547), wk = 0.0030395 k( 319) = ( 0.0576923 0.0273950 1.1656547), wk = 0.0030395 k( 320) = ( 0.0769231 0.0365266 1.1656547), wk = 0.0030395 k( 321) = ( 0.0961538 0.0456583 1.1656547), wk = 0.0030395 k( 322) = ( 0.1153846 0.0547900 1.1656547), wk = 0.0030395 k( 323) = ( 0.1346154 0.0639216 1.1656547), wk = 0.0030395 k( 324) = ( 0.1538461 0.0730533 1.1656547), wk = 0.0030395 k( 325) = ( 0.1730769 0.0821849 1.1656547), wk = 0.0030395 k( 326) = ( 0.1923077 0.0913166 1.1656547), wk = 0.0030395 k( 327) = ( 0.2115385 0.1004482 1.1656547), wk = 0.0030395 k( 328) = ( 0.2307692 0.1095799 1.1656547), wk = 0.0030395 k( 329) = ( 0.2500000 0.1187116 1.1656547), wk = 0.0030395 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030395 k( 2) = ( 0.0000000 0.0000000 0.0094340), wk = 0.0030395 k( 3) = ( 0.0000000 0.0000000 0.0188679), wk = 0.0030395 k( 4) = ( 0.0000000 0.0000000 0.0283019), wk = 0.0030395 k( 5) = ( 0.0000000 0.0000000 0.0377359), wk = 0.0030395 k( 6) = ( 0.0000000 0.0000000 0.0471698), wk = 0.0030395 k( 7) = ( 0.0000000 0.0000000 0.0566038), wk = 0.0030395 k( 8) = ( 0.0000000 0.0000000 0.0660377), wk = 0.0030395 k( 9) = ( 0.0000000 0.0000000 0.0754717), wk = 0.0030395 k( 10) = ( 0.0000000 0.0000000 0.0849057), wk = 0.0030395 k( 11) = ( 0.0000000 0.0000000 0.0943396), wk = 0.0030395 k( 12) = ( 0.0000000 0.0000000 0.1037736), wk = 0.0030395 k( 13) = ( 0.0000000 0.0000000 0.1132076), wk = 0.0030395 k( 14) = ( 0.0000000 0.0000000 0.1226415), wk = 0.0030395 k( 15) = ( 0.0000000 0.0000000 0.1320755), wk = 0.0030395 k( 16) = ( 0.0000000 0.0000000 0.1415094), wk = 0.0030395 k( 17) = ( 0.0000000 0.0000000 0.1509434), wk = 0.0030395 k( 18) = ( 0.0000000 0.0000000 0.1603774), wk = 0.0030395 k( 19) = ( 0.0000000 0.0000000 0.1698113), wk = 0.0030395 k( 20) = ( 0.0000000 0.0000000 0.1792453), wk = 0.0030395 k( 21) = ( 0.0000000 0.0000000 0.1886792), wk = 0.0030395 k( 22) = ( 0.0000000 0.0000000 0.1981132), wk = 0.0030395 k( 23) = ( 0.0000000 0.0000000 0.2075472), wk = 0.0030395 k( 24) = ( 0.0000000 0.0000000 0.2169811), wk = 0.0030395 k( 25) = ( 0.0000000 0.0000000 0.2264151), wk = 0.0030395 k( 26) = ( 0.0000000 0.0000000 0.2358491), wk = 0.0030395 k( 27) = ( 0.0000000 0.0000000 0.2452830), wk = 0.0030395 k( 28) = ( 0.0000000 0.0000000 0.2547170), wk = 0.0030395 k( 29) = ( 0.0000000 0.0000000 0.2641509), wk = 0.0030395 k( 30) = ( 0.0000000 0.0000000 0.2735849), wk = 0.0030395 k( 31) = ( 0.0000000 0.0000000 0.2830189), wk = 0.0030395 k( 32) = ( 0.0000000 0.0000000 0.2924528), wk = 0.0030395 k( 33) = ( 0.0000000 0.0000000 0.3018868), wk = 0.0030395 k( 34) = ( 0.0000000 0.0000000 0.3113207), wk = 0.0030395 k( 35) = ( 0.0000000 0.0000000 0.3207547), wk = 0.0030395 k( 36) = ( 0.0000000 0.0000000 0.3301887), wk = 0.0030395 k( 37) = ( 0.0000000 0.0000000 0.3396226), wk = 0.0030395 k( 38) = ( 0.0000000 0.0000000 0.3490566), wk = 0.0030395 k( 39) = ( 0.0000000 0.0000000 0.3584906), wk = 0.0030395 k( 40) = ( 0.0000000 0.0000000 0.3679245), wk = 0.0030395 k( 41) = ( 0.0000000 0.0000000 0.3773585), wk = 0.0030395 k( 42) = ( 0.0000000 0.0000000 0.3867925), wk = 0.0030395 k( 43) = ( 0.0000000 0.0000000 0.3962264), wk = 0.0030395 k( 44) = ( 0.0000000 0.0000000 0.4056604), wk = 0.0030395 k( 45) = ( 0.0000000 0.0000000 0.4150943), wk = 0.0030395 k( 46) = ( 0.0000000 0.0000000 0.4245283), wk = 0.0030395 k( 47) = ( 0.0000000 0.0000000 0.4339623), wk = 0.0030395 k( 48) = ( 0.0000000 0.0000000 0.4433962), wk = 0.0030395 k( 49) = ( 0.0000000 0.0000000 0.4528302), wk = 0.0030395 k( 50) = ( 0.0000000 0.0000000 0.4622641), wk = 0.0030395 k( 51) = ( 0.0000000 0.0000000 0.4716981), wk = 0.0030395 k( 52) = ( 0.0000000 0.0000000 0.4811321), wk = 0.0030395 k( 53) = ( 0.0000000 0.0000000 0.4905660), wk = 0.0030395 k( 54) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030395 k( 55) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030395 k( 56) = ( -0.0093950 0.0093950 0.5000000), wk = 0.0030395 k( 57) = ( -0.0187899 0.0187899 0.5000000), wk = 0.0030395 k( 58) = ( -0.0281849 0.0281849 0.5000000), wk = 0.0030395 k( 59) = ( -0.0375798 0.0375798 0.5000000), wk = 0.0030395 k( 60) = ( -0.0469748 0.0469748 0.5000000), wk = 0.0030395 k( 61) = ( -0.0563697 0.0563697 0.5000000), wk = 0.0030395 k( 62) = ( -0.0563697 0.0563697 0.5000000), wk = 0.0030395 k( 63) = ( -0.0630914 0.0630914 0.4932783), wk = 0.0030395 k( 64) = ( -0.0698131 0.0698131 0.4865567), wk = 0.0030395 k( 65) = ( -0.0765347 0.0765348 0.4798350), wk = 0.0030395 k( 66) = ( -0.0832564 0.0832564 0.4731133), wk = 0.0030395 k( 67) = ( -0.0899781 0.0899781 0.4663916), wk = 0.0030395 k( 68) = ( -0.0966998 0.0966998 0.4596700), wk = 0.0030395 k( 69) = ( -0.1034214 0.1034214 0.4529483), wk = 0.0030395 k( 70) = ( -0.1101431 0.1101431 0.4462266), wk = 0.0030395 k( 71) = ( -0.1168648 0.1168648 0.4395050), wk = 0.0030395 k( 72) = ( -0.1235865 0.1235865 0.4327833), wk = 0.0030395 k( 73) = ( -0.1303081 0.1303081 0.4260616), wk = 0.0030395 k( 74) = ( -0.1370298 0.1370298 0.4193400), wk = 0.0030395 k( 75) = ( -0.1437515 0.1437515 0.4126183), wk = 0.0030395 k( 76) = ( -0.1504731 0.1504731 0.4058966), wk = 0.0030395 k( 77) = ( -0.1571948 0.1571948 0.3991749), wk = 0.0030395 k( 78) = ( -0.1639165 0.1639165 0.3924533), wk = 0.0030395 k( 79) = ( -0.1706381 0.1706381 0.3857316), wk = 0.0030395 k( 80) = ( -0.1773598 0.1773598 0.3790099), wk = 0.0030395 k( 81) = ( -0.1840815 0.1840815 0.3722883), wk = 0.0030395 k( 82) = ( -0.1908032 0.1908031 0.3655666), wk = 0.0030395 k( 83) = ( -0.1975248 0.1975248 0.3588449), wk = 0.0030395 k( 84) = ( -0.2042465 0.2042465 0.3521233), wk = 0.0030395 k( 85) = ( -0.2109682 0.2109682 0.3454016), wk = 0.0030395 k( 86) = ( -0.2176898 0.2176898 0.3386799), wk = 0.0030395 k( 87) = ( -0.2244115 0.2244115 0.3319582), wk = 0.0030395 k( 88) = ( -0.2311332 0.2311332 0.3252366), wk = 0.0030395 k( 89) = ( -0.2378549 0.2378548 0.3185149), wk = 0.0030395 k( 90) = ( -0.2445765 0.2445765 0.3117932), wk = 0.0030395 k( 91) = ( -0.2512982 0.2512982 0.3050716), wk = 0.0030395 k( 92) = ( -0.2580199 0.2580199 0.2983499), wk = 0.0030395 k( 93) = ( -0.2647415 0.2647415 0.2916282), wk = 0.0030395 k( 94) = ( -0.2714632 0.2714632 0.2849065), wk = 0.0030395 k( 95) = ( -0.2781849 0.2781849 0.2781849), wk = 0.0030395 k( 96) = ( -0.2781849 0.2781849 0.2781849), wk = 0.0030395 k( 97) = ( -0.2715614 0.2715614 0.2715614), wk = 0.0030395 k( 98) = ( -0.2649380 0.2649380 0.2649380), wk = 0.0030395 k( 99) = ( -0.2583145 0.2583145 0.2583145), wk = 0.0030395 k( 100) = ( -0.2516911 0.2516911 0.2516911), wk = 0.0030395 k( 101) = ( -0.2450676 0.2450676 0.2450676), wk = 0.0030395 k( 102) = ( -0.2384442 0.2384442 0.2384442), wk = 0.0030395 k( 103) = ( -0.2318207 0.2318207 0.2318207), wk = 0.0030395 k( 104) = ( -0.2251973 0.2251973 0.2251973), wk = 0.0030395 k( 105) = ( -0.2185738 0.2185738 0.2185738), wk = 0.0030395 k( 106) = ( -0.2119504 0.2119504 0.2119504), wk = 0.0030395 k( 107) = ( -0.2053269 0.2053269 0.2053269), wk = 0.0030395 k( 108) = ( -0.1987035 0.1987035 0.1987035), wk = 0.0030395 k( 109) = ( -0.1920800 0.1920800 0.1920800), wk = 0.0030395 k( 110) = ( -0.1854566 0.1854566 0.1854566), wk = 0.0030395 k( 111) = ( -0.1788331 0.1788331 0.1788331), wk = 0.0030395 k( 112) = ( -0.1722097 0.1722097 0.1722097), wk = 0.0030395 k( 113) = ( -0.1655862 0.1655862 0.1655862), wk = 0.0030395 k( 114) = ( -0.1589628 0.1589628 0.1589628), wk = 0.0030395 k( 115) = ( -0.1523393 0.1523393 0.1523393), wk = 0.0030395 k( 116) = ( -0.1457159 0.1457159 0.1457159), wk = 0.0030395 k( 117) = ( -0.1390924 0.1390924 0.1390924), wk = 0.0030395 k( 118) = ( -0.1324690 0.1324690 0.1324690), wk = 0.0030395 k( 119) = ( -0.1258455 0.1258455 0.1258455), wk = 0.0030395 k( 120) = ( -0.1192221 0.1192221 0.1192221), wk = 0.0030395 k( 121) = ( -0.1125986 0.1125986 0.1125986), wk = 0.0030395 k( 122) = ( -0.1059752 0.1059752 0.1059752), wk = 0.0030395 k( 123) = ( -0.0993517 0.0993517 0.0993517), wk = 0.0030395 k( 124) = ( -0.0927283 0.0927283 0.0927283), wk = 0.0030395 k( 125) = ( -0.0861048 0.0861048 0.0861048), wk = 0.0030395 k( 126) = ( -0.0794814 0.0794814 0.0794814), wk = 0.0030395 k( 127) = ( -0.0728579 0.0728579 0.0728579), wk = 0.0030395 k( 128) = ( -0.0662345 0.0662345 0.0662345), wk = 0.0030395 k( 129) = ( -0.0596110 0.0596110 0.0596110), wk = 0.0030395 k( 130) = ( -0.0529876 0.0529876 0.0529876), wk = 0.0030395 k( 131) = ( -0.0463641 0.0463641 0.0463642), wk = 0.0030395 k( 132) = ( -0.0397407 0.0397407 0.0397407), wk = 0.0030395 k( 133) = ( -0.0331173 0.0331173 0.0331173), wk = 0.0030395 k( 134) = ( -0.0264938 0.0264938 0.0264938), wk = 0.0030395 k( 135) = ( -0.0198703 0.0198703 0.0198703), wk = 0.0030395 k( 136) = ( -0.0132469 0.0132469 0.0132469), wk = 0.0030395 k( 137) = ( -0.0066235 0.0066234 0.0066235), wk = 0.0030395 k( 138) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030395 k( 139) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030395 k( 140) = ( 0.0200000 0.0200000 -0.0200000), wk = 0.0030395 k( 141) = ( 0.0400000 0.0400000 -0.0400000), wk = 0.0030395 k( 142) = ( 0.0600000 0.0600000 -0.0600000), wk = 0.0030395 k( 143) = ( 0.0800000 0.0800000 -0.0800000), wk = 0.0030395 k( 144) = ( 0.1000000 0.1000000 -0.1000000), wk = 0.0030395 k( 145) = ( 0.1200000 0.1200000 -0.1200000), wk = 0.0030395 k( 146) = ( 0.1400000 0.1400000 -0.1400000), wk = 0.0030395 k( 147) = ( 0.1600000 0.1600000 -0.1600000), wk = 0.0030395 k( 148) = ( 0.1800000 0.1800000 -0.1800000), wk = 0.0030395 k( 149) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0030395 k( 150) = ( 0.2200000 0.2200000 -0.2200000), wk = 0.0030395 k( 151) = ( 0.2400000 0.2400000 -0.2400000), wk = 0.0030395 k( 152) = ( 0.2600000 0.2600000 -0.2600000), wk = 0.0030395 k( 153) = ( 0.2800000 0.2800000 -0.2800000), wk = 0.0030395 k( 154) = ( 0.3000000 0.3000000 -0.3000000), wk = 0.0030395 k( 155) = ( 0.3200000 0.3200000 -0.3200000), wk = 0.0030395 k( 156) = ( 0.3400000 0.3400000 -0.3400000), wk = 0.0030395 k( 157) = ( 0.3600000 0.3600000 -0.3600000), wk = 0.0030395 k( 158) = ( 0.3800000 0.3800000 -0.3800000), wk = 0.0030395 k( 159) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0030395 k( 160) = ( 0.4200000 0.4200000 -0.4200000), wk = 0.0030395 k( 161) = ( 0.4400000 0.4400000 -0.4400000), wk = 0.0030395 k( 162) = ( 0.4600000 0.4600000 -0.4600000), wk = 0.0030395 k( 163) = ( 0.4800000 0.4800000 -0.4800000), wk = 0.0030395 k( 164) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0030395 k( 165) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0030395 k( 166) = ( 0.4932783 0.5067217 -0.4932783), wk = 0.0030395 k( 167) = ( 0.4865567 0.5134433 -0.4865567), wk = 0.0030395 k( 168) = ( 0.4798350 0.5201650 -0.4798350), wk = 0.0030395 k( 169) = ( 0.4731133 0.5268867 -0.4731133), wk = 0.0030395 k( 170) = ( 0.4663916 0.5336083 -0.4663916), wk = 0.0030395 k( 171) = ( 0.4596700 0.5403300 -0.4596700), wk = 0.0030395 k( 172) = ( 0.4529483 0.5470517 -0.4529483), wk = 0.0030395 k( 173) = ( 0.4462266 0.5537734 -0.4462266), wk = 0.0030395 k( 174) = ( 0.4395050 0.5604950 -0.4395050), wk = 0.0030395 k( 175) = ( 0.4327833 0.5672167 -0.4327833), wk = 0.0030395 k( 176) = ( 0.4260616 0.5739384 -0.4260616), wk = 0.0030395 k( 177) = ( 0.4193400 0.5806600 -0.4193399), wk = 0.0030395 k( 178) = ( 0.4126183 0.5873817 -0.4126183), wk = 0.0030395 k( 179) = ( 0.4058966 0.5941034 -0.4058966), wk = 0.0030395 k( 180) = ( 0.3991749 0.6008251 -0.3991749), wk = 0.0030395 k( 181) = ( 0.3924533 0.6075467 -0.3924533), wk = 0.0030395 k( 182) = ( 0.3857316 0.6142684 -0.3857316), wk = 0.0030395 k( 183) = ( 0.3790099 0.6209901 -0.3790099), wk = 0.0030395 k( 184) = ( 0.3722883 0.6277117 -0.3722883), wk = 0.0030395 k( 185) = ( 0.3655666 0.6344334 -0.3655666), wk = 0.0030395 k( 186) = ( 0.3588449 0.6411551 -0.3588449), wk = 0.0030395 k( 187) = ( 0.3521232 0.6478768 -0.3521232), wk = 0.0030395 k( 188) = ( 0.3454016 0.6545984 -0.3454016), wk = 0.0030395 k( 189) = ( 0.3386799 0.6613201 -0.3386799), wk = 0.0030395 k( 190) = ( 0.3319582 0.6680418 -0.3319582), wk = 0.0030395 k( 191) = ( 0.3252366 0.6747634 -0.3252366), wk = 0.0030395 k( 192) = ( 0.3185149 0.6814851 -0.3185149), wk = 0.0030395 k( 193) = ( 0.3117932 0.6882068 -0.3117932), wk = 0.0030395 k( 194) = ( 0.3050716 0.6949285 -0.3050715), wk = 0.0030395 k( 195) = ( 0.2983499 0.7016501 -0.2983499), wk = 0.0030395 k( 196) = ( 0.2916282 0.7083718 -0.2916282), wk = 0.0030395 k( 197) = ( 0.2849065 0.7150935 -0.2849065), wk = 0.0030395 k( 198) = ( 0.2781849 0.7218151 -0.2781849), wk = 0.0030395 k( 199) = ( 0.2781849 0.7218151 -0.2781849), wk = 0.0030395 k( 200) = ( 0.2583145 0.7059712 -0.2583145), wk = 0.0030395 k( 201) = ( 0.2384442 0.6901272 -0.2384442), wk = 0.0030395 k( 202) = ( 0.2185738 0.6742833 -0.2185738), wk = 0.0030395 k( 203) = ( 0.1987035 0.6584394 -0.1987035), wk = 0.0030395 k( 204) = ( 0.1788331 0.6425954 -0.1788331), wk = 0.0030395 k( 205) = ( 0.1589628 0.6267515 -0.1589628), wk = 0.0030395 k( 206) = ( 0.1390924 0.6109076 -0.1390924), wk = 0.0030395 k( 207) = ( 0.1192221 0.5950636 -0.1192221), wk = 0.0030395 k( 208) = ( 0.0993517 0.5792197 -0.0993517), wk = 0.0030395 k( 209) = ( 0.0794814 0.5633757 -0.0794814), wk = 0.0030395 k( 210) = ( 0.0596110 0.5475318 -0.0596110), wk = 0.0030395 k( 211) = ( 0.0397407 0.5316879 -0.0397407), wk = 0.0030395 k( 212) = ( 0.0198703 0.5158439 -0.0198703), wk = 0.0030395 k( 213) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0030395 k( 214) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0030395 k( 215) = ( 0.0065790 0.4934211 0.0065790), wk = 0.0030395 k( 216) = ( 0.0131579 0.4868421 0.0131579), wk = 0.0030395 k( 217) = ( 0.0197368 0.4802632 0.0197368), wk = 0.0030395 k( 218) = ( 0.0263158 0.4736842 0.0263158), wk = 0.0030395 k( 219) = ( 0.0328947 0.4671053 0.0328947), wk = 0.0030395 k( 220) = ( 0.0394737 0.4605263 0.0394737), wk = 0.0030395 k( 221) = ( 0.0460526 0.4539474 0.0460526), wk = 0.0030395 k( 222) = ( 0.0526316 0.4473684 0.0526316), wk = 0.0030395 k( 223) = ( 0.0592105 0.4407895 0.0592105), wk = 0.0030395 k( 224) = ( 0.0657895 0.4342105 0.0657895), wk = 0.0030395 k( 225) = ( 0.0723684 0.4276316 0.0723684), wk = 0.0030395 k( 226) = ( 0.0789474 0.4210526 0.0789474), wk = 0.0030395 k( 227) = ( 0.0855263 0.4144737 0.0855263), wk = 0.0030395 k( 228) = ( 0.0921053 0.4078947 0.0921053), wk = 0.0030395 k( 229) = ( 0.0986842 0.4013158 0.0986842), wk = 0.0030395 k( 230) = ( 0.1052632 0.3947368 0.1052632), wk = 0.0030395 k( 231) = ( 0.1118421 0.3881579 0.1118421), wk = 0.0030395 k( 232) = ( 0.1184210 0.3815789 0.1184211), wk = 0.0030395 k( 233) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0030395 k( 234) = ( 0.1315790 0.3684211 0.1315790), wk = 0.0030395 k( 235) = ( 0.1381579 0.3618421 0.1381579), wk = 0.0030395 k( 236) = ( 0.1447368 0.3552632 0.1447368), wk = 0.0030395 k( 237) = ( 0.1513158 0.3486842 0.1513158), wk = 0.0030395 k( 238) = ( 0.1578947 0.3421053 0.1578947), wk = 0.0030395 k( 239) = ( 0.1644737 0.3355263 0.1644737), wk = 0.0030395 k( 240) = ( 0.1710526 0.3289474 0.1710526), wk = 0.0030395 k( 241) = ( 0.1776316 0.3223684 0.1776316), wk = 0.0030395 k( 242) = ( 0.1842105 0.3157895 0.1842105), wk = 0.0030395 k( 243) = ( 0.1907895 0.3092105 0.1907895), wk = 0.0030395 k( 244) = ( 0.1973684 0.3026316 0.1973684), wk = 0.0030395 k( 245) = ( 0.2039474 0.2960526 0.2039474), wk = 0.0030395 k( 246) = ( 0.2105263 0.2894737 0.2105263), wk = 0.0030395 k( 247) = ( 0.2171053 0.2828947 0.2171053), wk = 0.0030395 k( 248) = ( 0.2236842 0.2763158 0.2236842), wk = 0.0030395 k( 249) = ( 0.2302632 0.2697368 0.2302632), wk = 0.0030395 k( 250) = ( 0.2368421 0.2631579 0.2368421), wk = 0.0030395 k( 251) = ( 0.2434210 0.2565789 0.2434211), wk = 0.0030395 k( 252) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0030395 k( 253) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0030395 k( 254) = ( 0.2678571 0.2678571 0.2281164), wk = 0.0030395 k( 255) = ( 0.2857143 0.2857143 0.2062329), wk = 0.0030395 k( 256) = ( 0.3035714 0.3035714 0.1843493), wk = 0.0030395 k( 257) = ( 0.3214286 0.3214286 0.1624658), wk = 0.0030395 k( 258) = ( 0.3392857 0.3392857 0.1405822), wk = 0.0030395 k( 259) = ( 0.3571429 0.3571429 0.1186987), wk = 0.0030395 k( 260) = ( 0.3750000 0.3750000 0.0968151), wk = 0.0030395 k( 261) = ( 0.3928571 0.3928571 0.0749316), wk = 0.0030395 k( 262) = ( 0.4107143 0.4107143 0.0530480), wk = 0.0030395 k( 263) = ( 0.4285714 0.4285714 0.0311645), wk = 0.0030395 k( 264) = ( 0.4464286 0.4464286 0.0092809), wk = 0.0030395 k( 265) = ( 0.4642857 0.4642857 -0.0126026), wk = 0.0030395 k( 266) = ( 0.4821429 0.4821429 -0.0344862), wk = 0.0030395 k( 267) = ( 0.5000000 0.5000000 -0.0563697), wk = 0.0030395 k( 268) = ( 0.5000000 0.5000000 -0.0563697), wk = 0.0030395 k( 269) = ( 0.5000000 0.5000000 -0.0658087), wk = 0.0030395 k( 270) = ( 0.5000000 0.5000000 -0.0752476), wk = 0.0030395 k( 271) = ( 0.5000000 0.5000000 -0.0846866), wk = 0.0030395 k( 272) = ( 0.5000000 0.5000000 -0.0941255), wk = 0.0030395 k( 273) = ( 0.5000000 0.5000000 -0.1035644), wk = 0.0030395 k( 274) = ( 0.5000000 0.5000000 -0.1130034), wk = 0.0030395 k( 275) = ( 0.5000000 0.5000000 -0.1224423), wk = 0.0030395 k( 276) = ( 0.5000000 0.5000000 -0.1318813), wk = 0.0030395 k( 277) = ( 0.5000000 0.5000000 -0.1413202), wk = 0.0030395 k( 278) = ( 0.5000000 0.5000000 -0.1507592), wk = 0.0030395 k( 279) = ( 0.5000000 0.5000000 -0.1601981), wk = 0.0030395 k( 280) = ( 0.5000000 0.5000000 -0.1696370), wk = 0.0030395 k( 281) = ( 0.5000000 0.5000000 -0.1790760), wk = 0.0030395 k( 282) = ( 0.5000000 0.5000000 -0.1885149), wk = 0.0030395 k( 283) = ( 0.5000000 0.5000000 -0.1979539), wk = 0.0030395 k( 284) = ( 0.5000000 0.5000000 -0.2073928), wk = 0.0030395 k( 285) = ( 0.5000000 0.5000000 -0.2168317), wk = 0.0030395 k( 286) = ( 0.5000000 0.5000000 -0.2262707), wk = 0.0030395 k( 287) = ( 0.5000000 0.5000000 -0.2357096), wk = 0.0030395 k( 288) = ( 0.5000000 0.5000000 -0.2451486), wk = 0.0030395 k( 289) = ( 0.5000000 0.5000000 -0.2545875), wk = 0.0030395 k( 290) = ( 0.5000000 0.5000000 -0.2640265), wk = 0.0030395 k( 291) = ( 0.5000000 0.5000000 -0.2734654), wk = 0.0030395 k( 292) = ( 0.5000000 0.5000000 -0.2829043), wk = 0.0030395 k( 293) = ( 0.5000000 0.5000000 -0.2923433), wk = 0.0030395 k( 294) = ( 0.5000000 0.5000000 -0.3017822), wk = 0.0030395 k( 295) = ( 0.5000000 0.5000000 -0.3112212), wk = 0.0030395 k( 296) = ( 0.5000000 0.5000000 -0.3206601), wk = 0.0030395 k( 297) = ( 0.5000000 0.5000000 -0.3300990), wk = 0.0030395 k( 298) = ( 0.5000000 0.5000000 -0.3395380), wk = 0.0030395 k( 299) = ( 0.5000000 0.5000000 -0.3489769), wk = 0.0030395 k( 300) = ( 0.5000000 0.5000000 -0.3584159), wk = 0.0030395 k( 301) = ( 0.5000000 0.5000000 -0.3678548), wk = 0.0030395 k( 302) = ( 0.5000000 0.5000000 -0.3772938), wk = 0.0030395 k( 303) = ( 0.5000000 0.5000000 -0.3867327), wk = 0.0030395 k( 304) = ( 0.5000000 0.5000000 -0.3961716), wk = 0.0030395 k( 305) = ( 0.5000000 0.5000000 -0.4056106), wk = 0.0030395 k( 306) = ( 0.5000000 0.5000000 -0.4150495), wk = 0.0030395 k( 307) = ( 0.5000000 0.5000000 -0.4244885), wk = 0.0030395 k( 308) = ( 0.5000000 0.5000000 -0.4339274), wk = 0.0030395 k( 309) = ( 0.5000000 0.5000000 -0.4433663), wk = 0.0030395 k( 310) = ( 0.5000000 0.5000000 -0.4528053), wk = 0.0030395 k( 311) = ( 0.5000000 0.5000000 -0.4622442), wk = 0.0030395 k( 312) = ( 0.5000000 0.5000000 -0.4716832), wk = 0.0030395 k( 313) = ( 0.5000000 0.5000000 -0.4811221), wk = 0.0030395 k( 314) = ( 0.5000000 0.5000000 -0.4905611), wk = 0.0030395 k( 315) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0030395 k( 316) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030395 k( 317) = ( 0.0192308 0.0192308 0.4807692), wk = 0.0030395 k( 318) = ( 0.0384615 0.0384615 0.4615385), wk = 0.0030395 k( 319) = ( 0.0576923 0.0576923 0.4423077), wk = 0.0030395 k( 320) = ( 0.0769231 0.0769231 0.4230769), wk = 0.0030395 k( 321) = ( 0.0961538 0.0961538 0.4038462), wk = 0.0030395 k( 322) = ( 0.1153846 0.1153846 0.3846154), wk = 0.0030395 k( 323) = ( 0.1346154 0.1346154 0.3653846), wk = 0.0030395 k( 324) = ( 0.1538461 0.1538461 0.3461538), wk = 0.0030395 k( 325) = ( 0.1730769 0.1730769 0.3269231), wk = 0.0030395 k( 326) = ( 0.1923077 0.1923077 0.3076923), wk = 0.0030395 k( 327) = ( 0.2115385 0.2115385 0.2884615), wk = 0.0030395 k( 328) = ( 0.2307692 0.2307692 0.2692308), wk = 0.0030395 k( 329) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0030395 Dense grid: 34437 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 29975 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 218, 32) NL pseudopotentials 0.28 Mb ( 109, 171) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 957) G-vector shells 0.00 Mb ( 459) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.43 Mb ( 218, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.17 Mb ( 171, 2, 32) The potential is recalculated from file : ./BaxAlSix2.save/charge-density.dat Starting wfc are 42 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.4 secs Computing kpt #: 2 total cpu time spent up to now is 3.9 secs Computing kpt #: 3 total cpu time spent up to now is 4.3 secs Computing kpt #: 4 total cpu time spent up to now is 4.7 secs Computing kpt #: 5 total cpu time spent up to now is 5.1 secs Computing kpt #: 6 total cpu time spent up to now is 5.5 secs Computing kpt #: 7 total cpu time spent up to now is 6.0 secs Computing kpt #: 8 total cpu time spent up to now is 6.5 secs Computing kpt #: 9 total cpu time spent up to now is 6.9 secs Computing kpt #: 10 total cpu time spent up to now is 7.4 secs Computing kpt #: 11 total cpu time spent up to now is 7.8 secs Computing kpt #: 12 total cpu time spent up to now is 8.3 secs Computing kpt #: 13 total cpu time spent up to now is 8.8 secs Computing kpt #: 14 total cpu time spent up to now is 9.3 secs Computing kpt #: 15 total cpu time spent up to now is 9.8 secs Computing kpt #: 16 total cpu time spent up to now is 10.3 secs Computing kpt #: 17 total cpu time spent up to now is 10.8 secs Computing kpt #: 18 total cpu time spent up to now is 11.4 secs Computing kpt #: 19 total cpu time spent up to now is 11.9 secs Computing kpt #: 20 total cpu time spent up to now is 12.5 secs Computing kpt #: 21 total cpu time spent up to now is 13.3 secs Computing kpt #: 22 total cpu time spent up to now is 14.1 secs Computing kpt #: 23 total cpu time spent up to now is 14.8 secs Computing kpt #: 24 total cpu time spent up to now is 15.4 secs Computing kpt #: 25 total cpu time spent up to now is 16.0 secs Computing kpt #: 26 total cpu time spent up to now is 16.5 secs Computing kpt #: 27 total cpu time spent up to now is 17.1 secs Computing kpt #: 28 total cpu time spent up to now is 17.6 secs Computing kpt #: 29 total cpu time spent up to now is 18.1 secs Computing kpt #: 30 total cpu time spent up to now is 18.6 secs Computing kpt #: 31 total cpu time spent up to now is 19.0 secs Computing kpt #: 32 total cpu time spent up to now is 19.4 secs Computing kpt #: 33 total cpu time spent up to now is 19.8 secs Computing kpt #: 34 total cpu time spent up to now is 20.2 secs Computing kpt #: 35 total cpu time spent up to now is 20.6 secs Computing kpt #: 36 total cpu time spent up to now is 20.9 secs Computing kpt #: 37 total cpu time spent up to now is 21.3 secs Computing kpt #: 38 total cpu time spent up to now is 21.7 secs Computing kpt #: 39 total cpu time spent up to now is 22.1 secs Computing kpt #: 40 total cpu time spent up to now is 22.5 secs Computing kpt #: 41 total cpu time spent up to now is 22.8 secs Computing kpt #: 42 total cpu time spent up to now is 23.2 secs Computing kpt #: 43 total cpu time spent up to now is 23.6 secs Computing kpt #: 44 total cpu time spent up to now is 23.9 secs Computing kpt #: 45 total cpu time spent up to now is 24.3 secs Computing kpt #: 46 total cpu time spent up to now is 24.7 secs Computing kpt #: 47 total cpu time spent up to now is 25.1 secs Computing kpt #: 48 total cpu time spent up to now is 25.4 secs Computing kpt #: 49 total cpu time spent up to now is 25.8 secs Computing kpt #: 50 total cpu time spent up to now is 26.2 secs Computing kpt #: 51 total cpu time spent up to now is 26.5 secs Computing kpt #: 52 total cpu time spent up to now is 26.9 secs Computing kpt #: 53 total cpu time spent up to now is 27.3 secs Computing kpt #: 54 total cpu time spent up to now is 27.6 secs Computing kpt #: 55 total cpu time spent up to now is 28.0 secs Computing kpt #: 56 total cpu time spent up to now is 28.3 secs Computing kpt #: 57 total cpu time spent up to now is 28.7 secs Computing kpt #: 58 total cpu time spent up to now is 29.0 secs Computing kpt #: 59 total cpu time spent up to now is 29.4 secs Computing kpt #: 60 total cpu time spent up to now is 29.8 secs Computing kpt #: 61 total cpu time spent up to now is 30.2 secs Computing kpt #: 62 total cpu time spent up to now is 30.5 secs Computing kpt #: 63 total cpu time spent up to now is 30.9 secs Computing kpt #: 64 total cpu time spent up to now is 31.3 secs Computing kpt #: 65 total cpu time spent up to now is 31.7 secs Computing kpt #: 66 total cpu time spent up to now is 32.1 secs Computing kpt #: 67 total cpu time spent up to now is 32.5 secs Computing kpt #: 68 total cpu time spent up to now is 32.9 secs Computing kpt #: 69 total cpu time spent up to now is 33.3 secs Computing kpt #: 70 total cpu time spent up to now is 33.7 secs Computing kpt #: 71 total cpu time spent up to now is 34.1 secs Computing kpt #: 72 total cpu time spent up to now is 34.5 secs Computing kpt #: 73 total cpu time spent up to now is 34.9 secs Computing kpt #: 74 total cpu time spent up to now is 35.3 secs Computing kpt #: 75 total cpu time spent up to now is 35.7 secs Computing kpt #: 76 total cpu time spent up to now is 36.4 secs Computing kpt #: 77 total cpu time spent up to now is 37.0 secs Computing kpt #: 78 total cpu time spent up to now is 37.5 secs Computing kpt #: 79 total cpu time spent up to now is 38.1 secs Computing kpt #: 80 total cpu time spent up to now is 38.6 secs Computing kpt #: 81 total cpu time spent up to now is 39.1 secs Computing kpt #: 82 total cpu time spent up to now is 39.6 secs Computing kpt #: 83 total cpu time spent up to now is 40.0 secs Computing kpt #: 84 total cpu time spent up to now is 40.5 secs Computing kpt #: 85 total cpu time spent up to now is 40.9 secs Computing kpt #: 86 total cpu time spent up to now is 41.3 secs Computing kpt #: 87 total cpu time spent up to now is 41.7 secs Computing kpt #: 88 total cpu time spent up to now is 42.1 secs Computing kpt #: 89 total cpu time spent up to now is 42.5 secs Computing kpt #: 90 total cpu time spent up to now is 42.9 secs Computing kpt #: 91 total cpu time spent up to now is 43.3 secs Computing kpt #: 92 total cpu time spent up to now is 43.7 secs Computing kpt #: 93 total cpu time spent up to now is 44.1 secs Computing kpt #: 94 total cpu time spent up to now is 44.5 secs Computing kpt #: 95 total cpu time spent up to now is 44.9 secs Computing kpt #: 96 total cpu time spent up to now is 45.3 secs Computing kpt #: 97 total cpu time spent up to now is 45.7 secs Computing kpt #: 98 total cpu time spent up to now is 46.1 secs Computing kpt #: 99 total cpu time spent up to now is 46.5 secs Computing kpt #: 100 total cpu time spent up to now is 46.9 secs Computing kpt #: 101 total cpu time spent up to now is 47.3 secs Computing kpt #: 102 total cpu time spent up to now is 47.6 secs Computing kpt #: 103 total cpu time spent up to now is 48.0 secs Computing kpt #: 104 total cpu time spent up to now is 48.4 secs Computing kpt #: 105 total cpu time spent up to now is 48.8 secs Computing kpt #: 106 total cpu time spent up to now is 49.2 secs Computing kpt #: 107 total cpu time spent up to now is 49.6 secs Computing kpt #: 108 total cpu time spent up to now is 50.0 secs Computing kpt #: 109 total cpu time spent up to now is 50.4 secs Computing kpt #: 110 total cpu time spent up to now is 50.8 secs Computing kpt #: 111 total cpu time spent up to now is 51.1 secs Computing kpt #: 112 total cpu time spent up to now is 51.5 secs Computing kpt #: 113 total cpu time spent up to now is 51.9 secs Computing kpt #: 114 total cpu time spent up to now is 52.3 secs Computing kpt #: 115 total cpu time spent up to now is 52.8 secs Computing kpt #: 116 total cpu time spent up to now is 53.3 secs Computing kpt #: 117 total cpu time spent up to now is 53.9 secs Computing kpt #: 118 total cpu time spent up to now is 54.5 secs Computing kpt #: 119 total cpu time spent up to now is 54.9 secs Computing kpt #: 120 total cpu time spent up to now is 55.4 secs Computing kpt #: 121 total cpu time spent up to now is 55.9 secs Computing kpt #: 122 total cpu time spent up to now is 56.4 secs Computing kpt #: 123 total cpu time spent up to now is 56.9 secs Computing kpt #: 124 total cpu time spent up to now is 57.4 secs Computing kpt #: 125 total cpu time spent up to now is 57.9 secs Computing kpt #: 126 total cpu time spent up to now is 58.4 secs Computing kpt #: 127 total cpu time spent up to now is 58.9 secs Computing kpt #: 128 total cpu time spent up to now is 59.4 secs Computing kpt #: 129 total cpu time spent up to now is 59.8 secs Computing kpt #: 130 total cpu time spent up to now is 60.3 secs Computing kpt #: 131 total cpu time spent up to now is 60.8 secs Computing kpt #: 132 total cpu time spent up to now is 61.2 secs Computing kpt #: 133 total cpu time spent up to now is 61.6 secs Computing kpt #: 134 total cpu time spent up to now is 62.1 secs Computing kpt #: 135 total cpu time spent up to now is 62.5 secs Computing kpt #: 136 total cpu time spent up to now is 62.9 secs Computing kpt #: 137 total cpu time spent up to now is 63.3 secs Computing kpt #: 138 total cpu time spent up to now is 63.7 secs Computing kpt #: 139 total cpu time spent up to now is 64.1 secs Computing kpt #: 140 total cpu time spent up to now is 64.5 secs Computing kpt #: 141 total cpu time spent up to now is 64.9 secs Computing kpt #: 142 total cpu time spent up to now is 65.3 secs Computing kpt #: 143 total cpu time spent up to now is 65.7 secs Computing kpt #: 144 total cpu time spent up to now is 66.1 secs Computing kpt #: 145 total cpu time spent up to now is 66.5 secs Computing kpt #: 146 total cpu time spent up to now is 66.9 secs Computing kpt #: 147 total cpu time spent up to now is 67.3 secs Computing kpt #: 148 total cpu time spent up to now is 67.7 secs Computing kpt #: 149 total cpu time spent up to now is 68.2 secs Computing kpt #: 150 total cpu time spent up to now is 68.6 secs Computing kpt #: 151 total cpu time spent up to now is 69.2 secs Computing kpt #: 152 total cpu time spent up to now is 69.7 secs Computing kpt #: 153 total cpu time spent up to now is 70.2 secs Computing kpt #: 154 total cpu time spent up to now is 70.6 secs Computing kpt #: 155 total cpu time spent up to now is 71.0 secs Computing kpt #: 156 total cpu time spent up to now is 71.4 secs Computing kpt #: 157 total cpu time spent up to now is 71.8 secs Computing kpt #: 158 total cpu time spent up to now is 72.2 secs Computing kpt #: 159 total cpu time spent up to now is 72.6 secs Computing kpt #: 160 total cpu time spent up to now is 73.0 secs Computing kpt #: 161 total cpu time spent up to now is 73.4 secs Computing kpt #: 162 total cpu time spent up to now is 73.8 secs Computing kpt #: 163 total cpu time spent up to now is 74.2 secs Computing kpt #: 164 total cpu time spent up to now is 74.6 secs Computing kpt #: 165 total cpu time spent up to now is 75.0 secs Computing kpt #: 166 total cpu time spent up to now is 75.4 secs Computing kpt #: 167 total cpu time spent up to now is 75.8 secs Computing kpt #: 168 total cpu time spent up to now is 76.2 secs Computing kpt #: 169 total cpu time spent up to now is 76.6 secs Computing kpt #: 170 total cpu time spent up to now is 77.0 secs Computing kpt #: 171 total cpu time spent up to now is 77.4 secs Computing kpt #: 172 total cpu time spent up to now is 77.8 secs Computing kpt #: 173 total cpu time spent up to now is 78.2 secs Computing kpt #: 174 total cpu time spent up to now is 78.6 secs Computing kpt #: 175 total cpu time spent up to now is 79.0 secs Computing kpt #: 176 total cpu time spent up to now is 79.4 secs Computing kpt #: 177 total cpu time spent up to now is 79.8 secs Computing kpt #: 178 total cpu time spent up to now is 80.2 secs Computing kpt #: 179 total cpu time spent up to now is 80.6 secs Computing kpt #: 180 total cpu time spent up to now is 81.0 secs Computing kpt #: 181 total cpu time spent up to now is 81.4 secs Computing kpt #: 182 total cpu time spent up to now is 81.8 secs Computing kpt #: 183 total cpu time spent up to now is 82.2 secs Computing kpt #: 184 total cpu time spent up to now is 82.6 secs Computing kpt #: 185 total cpu time spent up to now is 83.3 secs Computing kpt #: 186 total cpu time spent up to now is 83.9 secs Computing kpt #: 187 total cpu time spent up to now is 84.6 secs Computing kpt #: 188 total cpu time spent up to now is 85.1 secs Computing kpt #: 189 total cpu time spent up to now is 85.6 secs Computing kpt #: 190 total cpu time spent up to now is 86.2 secs Computing kpt #: 191 total cpu time spent up to now is 86.6 secs Computing kpt #: 192 total cpu time spent up to now is 87.1 secs Computing kpt #: 193 total cpu time spent up to now is 87.5 secs Computing kpt #: 194 total cpu time spent up to now is 87.9 secs Computing kpt #: 195 total cpu time spent up to now is 88.3 secs Computing kpt #: 196 total cpu time spent up to now is 88.7 secs Computing kpt #: 197 total cpu time spent up to now is 89.1 secs Computing kpt #: 198 total cpu time spent up to now is 89.5 secs Computing kpt #: 199 total cpu time spent up to now is 89.9 secs Computing kpt #: 200 total cpu time spent up to now is 90.3 secs Computing kpt #: 201 total cpu time spent up to now is 90.7 secs Computing kpt #: 202 total cpu time spent up to now is 91.1 secs Computing kpt #: 203 total cpu time spent up to now is 91.5 secs Computing kpt #: 204 total cpu time spent up to now is 91.9 secs Computing kpt #: 205 total cpu time spent up to now is 92.3 secs Computing kpt #: 206 total cpu time spent up to now is 92.7 secs Computing kpt #: 207 total cpu time spent up to now is 93.1 secs Computing kpt #: 208 total cpu time spent up to now is 93.5 secs Computing kpt #: 209 total cpu time spent up to now is 93.9 secs Computing kpt #: 210 total cpu time spent up to now is 94.3 secs Computing kpt #: 211 total cpu time spent up to now is 94.7 secs Computing kpt #: 212 total cpu time spent up to now is 95.1 secs Computing kpt #: 213 total cpu time spent up to now is 95.5 secs Computing kpt #: 214 total cpu time spent up to now is 95.9 secs Computing kpt #: 215 total cpu time spent up to now is 96.3 secs Computing kpt #: 216 total cpu time spent up to now is 96.7 secs Computing kpt #: 217 total cpu time spent up to now is 97.1 secs Computing kpt #: 218 total cpu time spent up to now is 97.5 secs Computing kpt #: 219 total cpu time spent up to now is 97.9 secs Computing kpt #: 220 total cpu time spent up to now is 98.3 secs Computing kpt #: 221 total cpu time spent up to now is 98.8 secs Computing kpt #: 222 total cpu time spent up to now is 99.3 secs Computing kpt #: 223 total cpu time spent up to now is 99.9 secs Computing kpt #: 224 total cpu time spent up to now is 100.5 secs Computing kpt #: 225 total cpu time spent up to now is 100.9 secs Computing kpt #: 226 total cpu time spent up to now is 101.4 secs Computing kpt #: 227 total cpu time spent up to now is 101.9 secs Computing kpt #: 228 total cpu time spent up to now is 102.4 secs Computing kpt #: 229 total cpu time spent up to now is 102.8 secs Computing kpt #: 230 total cpu time spent up to now is 103.2 secs Computing kpt #: 231 total cpu time spent up to now is 103.7 secs Computing kpt #: 232 total cpu time spent up to now is 104.1 secs Computing kpt #: 233 total cpu time spent up to now is 104.5 secs Computing kpt #: 234 total cpu time spent up to now is 104.9 secs Computing kpt #: 235 total cpu time spent up to now is 105.3 secs Computing kpt #: 236 total cpu time spent up to now is 105.7 secs Computing kpt #: 237 total cpu time spent up to now is 106.1 secs Computing kpt #: 238 total cpu time spent up to now is 106.5 secs Computing kpt #: 239 total cpu time spent up to now is 106.8 secs Computing kpt #: 240 total cpu time spent up to now is 107.2 secs Computing kpt #: 241 total cpu time spent up to now is 107.6 secs Computing kpt #: 242 total cpu time spent up to now is 108.0 secs Computing kpt #: 243 total cpu time spent up to now is 108.4 secs Computing kpt #: 244 total cpu time spent up to now is 108.7 secs Computing kpt #: 245 total cpu time spent up to now is 109.1 secs Computing kpt #: 246 total cpu time spent up to now is 109.5 secs Computing kpt #: 247 total cpu time spent up to now is 109.9 secs Computing kpt #: 248 total cpu time spent up to now is 110.2 secs Computing kpt #: 249 total cpu time spent up to now is 110.6 secs Computing kpt #: 250 total cpu time spent up to now is 111.0 secs Computing kpt #: 251 total cpu time spent up to now is 111.3 secs Computing kpt #: 252 total cpu time spent up to now is 111.7 secs Computing kpt #: 253 total cpu time spent up to now is 112.1 secs Computing kpt #: 254 total cpu time spent up to now is 112.4 secs Computing kpt #: 255 total cpu time spent up to now is 112.8 secs Computing kpt #: 256 total cpu time spent up to now is 113.2 secs Computing kpt #: 257 total cpu time spent up to now is 113.6 secs Computing kpt #: 258 total cpu time spent up to now is 113.9 secs Computing kpt #: 259 total cpu time spent up to now is 114.3 secs Computing kpt #: 260 total cpu time spent up to now is 114.7 secs Computing kpt #: 261 total cpu time spent up to now is 115.1 secs Computing kpt #: 262 total cpu time spent up to now is 115.4 secs Computing kpt #: 263 total cpu time spent up to now is 115.8 secs Computing kpt #: 264 total cpu time spent up to now is 116.2 secs Computing kpt #: 265 total cpu time spent up to now is 116.6 secs Computing kpt #: 266 total cpu time spent up to now is 117.0 secs Computing kpt #: 267 total cpu time spent up to now is 117.3 secs Computing kpt #: 268 total cpu time spent up to now is 117.7 secs Computing kpt #: 269 total cpu time spent up to now is 118.1 secs Computing kpt #: 270 total cpu time spent up to now is 118.5 secs Computing kpt #: 271 total cpu time spent up to now is 118.9 secs Computing kpt #: 272 total cpu time spent up to now is 119.2 secs Computing kpt #: 273 total cpu time spent up to now is 119.6 secs Computing kpt #: 274 total cpu time spent up to now is 120.0 secs Computing kpt #: 275 total cpu time spent up to now is 120.5 secs Computing kpt #: 276 total cpu time spent up to now is 120.9 secs Computing kpt #: 277 total cpu time spent up to now is 121.3 secs Computing kpt #: 278 total cpu time spent up to now is 121.8 secs Computing kpt #: 279 total cpu time spent up to now is 122.3 secs Computing kpt #: 280 total cpu time spent up to now is 123.0 secs Computing kpt #: 281 total cpu time spent up to now is 123.6 secs Computing kpt #: 282 total cpu time spent up to now is 124.1 secs Computing kpt #: 283 total cpu time spent up to now is 124.6 secs Computing kpt #: 284 total cpu time spent up to now is 125.0 secs Computing kpt #: 285 total cpu time spent up to now is 125.4 secs Computing kpt #: 286 total cpu time spent up to now is 125.8 secs Computing kpt #: 287 total cpu time spent up to now is 126.4 secs Computing kpt #: 288 total cpu time spent up to now is 126.8 secs Computing kpt #: 289 total cpu time spent up to now is 127.4 secs Computing kpt #: 290 total cpu time spent up to now is 127.9 secs Computing kpt #: 291 total cpu time spent up to now is 128.5 secs Computing kpt #: 292 total cpu time spent up to now is 129.0 secs Computing kpt #: 293 total cpu time spent up to now is 129.5 secs Computing kpt #: 294 total cpu time spent up to now is 130.0 secs Computing kpt #: 295 total cpu time spent up to now is 130.6 secs Computing kpt #: 296 total cpu time spent up to now is 131.1 secs Computing kpt #: 297 total cpu time spent up to now is 131.7 secs Computing kpt #: 298 total cpu time spent up to now is 132.2 secs Computing kpt #: 299 total cpu time spent up to now is 132.6 secs Computing kpt #: 300 total cpu time spent up to now is 133.1 secs Computing kpt #: 301 total cpu time spent up to now is 133.5 secs Computing kpt #: 302 total cpu time spent up to now is 134.0 secs Computing kpt #: 303 total cpu time spent up to now is 134.6 secs Computing kpt #: 304 total cpu time spent up to now is 135.1 secs Computing kpt #: 305 total cpu time spent up to now is 135.8 secs Computing kpt #: 306 total cpu time spent up to now is 136.3 secs Computing kpt #: 307 total cpu time spent up to now is 136.8 secs Computing kpt #: 308 total cpu time spent up to now is 137.2 secs Computing kpt #: 309 total cpu time spent up to now is 137.6 secs Computing kpt #: 310 total cpu time spent up to now is 138.0 secs Computing kpt #: 311 total cpu time spent up to now is 138.4 secs Computing kpt #: 312 total cpu time spent up to now is 138.8 secs Computing kpt #: 313 total cpu time spent up to now is 139.2 secs Computing kpt #: 314 total cpu time spent up to now is 139.6 secs Computing kpt #: 315 total cpu time spent up to now is 140.0 secs Computing kpt #: 316 total cpu time spent up to now is 140.3 secs Computing kpt #: 317 total cpu time spent up to now is 140.7 secs Computing kpt #: 318 total cpu time spent up to now is 141.0 secs Computing kpt #: 319 total cpu time spent up to now is 141.4 secs Computing kpt #: 320 total cpu time spent up to now is 141.8 secs Computing kpt #: 321 total cpu time spent up to now is 142.2 secs Computing kpt #: 322 total cpu time spent up to now is 142.5 secs Computing kpt #: 323 total cpu time spent up to now is 142.9 secs Computing kpt #: 324 total cpu time spent up to now is 143.3 secs Computing kpt #: 325 total cpu time spent up to now is 143.6 secs Computing kpt #: 326 total cpu time spent up to now is 144.0 secs Computing kpt #: 327 total cpu time spent up to now is 144.4 secs Computing kpt #: 328 total cpu time spent up to now is 144.8 secs Computing kpt #: 329 total cpu time spent up to now is 145.1 secs ethr = 4.17E-08, avg # of iterations = 19.5 total cpu time spent up to now is 145.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3765 PWs) bands (ev): -19.8452 -19.8452 -6.4688 -6.4688 -4.5863 -4.5863 -4.3235 -4.3235 -2.5058 -2.5058 0.8841 0.8841 3.4608 3.4608 5.0731 5.0731 5.0757 5.0757 7.0594 7.0594 7.8121 7.8121 7.9317 7.9317 7.9419 7.9419 7.9431 7.9431 10.6146 10.6146 10.8338 10.8338 k = 0.0000 0.0000 0.0220 ( 3761 PWs) bands (ev): -19.8452 -19.8452 -6.4690 -6.4690 -4.5864 -4.5864 -4.3241 -4.3241 -2.5040 -2.5040 0.8834 0.8834 3.4625 3.4625 5.0651 5.0651 5.0731 5.0731 7.0715 7.0715 7.7882 7.7882 7.8797 7.8797 7.9384 7.9384 8.0188 8.0188 10.6134 10.6134 10.8398 10.8398 k = 0.0000 0.0000 0.0440 ( 3757 PWs) bands (ev): -19.8450 -19.8450 -6.4694 -6.4694 -4.5867 -4.5867 -4.3262 -4.3262 -2.4988 -2.4988 0.8812 0.8812 3.4674 3.4674 5.0374 5.0374 5.0696 5.0696 7.1070 7.1070 7.7233 7.7233 7.8502 7.8502 7.9325 7.9325 8.1080 8.1080 10.6100 10.6100 10.8570 10.8570 k = 0.0000 0.0000 0.0660 ( 3753 PWs) bands (ev): -19.8447 -19.8447 -6.4702 -6.4702 -4.5871 -4.5871 -4.3295 -4.3295 -2.4900 -2.4900 0.8776 0.8776 3.4755 3.4755 4.9929 4.9929 5.0641 5.0641 7.1642 7.1642 7.6454 7.6454 7.8150 7.8150 7.9348 7.9348 8.2013 8.2013 10.6049 10.6049 10.8839 10.8839 k = 0.0000 0.0000 0.0880 ( 3750 PWs) bands (ev): -19.8444 -19.8444 -6.4713 -6.4713 -4.5877 -4.5877 -4.3341 -4.3341 -2.4779 -2.4779 0.8727 0.8727 3.4868 3.4868 4.9345 4.9345 5.0566 5.0566 7.2404 7.2404 7.5658 7.5658 7.7622 7.7622 7.9485 7.9485 8.2976 8.2976 10.5988 10.5988 10.9178 10.9178 k = 0.0000 0.0000 0.1100 ( 3752 PWs) bands (ev): -19.8439 -19.8439 -6.4726 -6.4726 -4.5885 -4.5885 -4.3400 -4.3400 -2.4623 -2.4623 0.8664 0.8664 3.5010 3.5010 4.8648 4.8648 5.0471 5.0471 7.3330 7.3330 7.4869 7.4869 7.6939 7.6939 7.9711 7.9711 8.3965 8.3965 10.5923 10.5923 10.9553 10.9553 k = 0.0000 0.0000 0.1320 ( 3746 PWs) bands (ev): -19.8433 -19.8433 -6.4743 -6.4743 -4.5895 -4.5895 -4.3470 -4.3470 -2.4435 -2.4435 0.8589 0.8589 3.5181 3.5181 4.7863 4.7863 5.0359 5.0359 7.4094 7.4094 7.4393 7.4393 7.6135 7.6135 8.0006 8.0006 8.4977 8.4977 10.5863 10.5863 10.9929 10.9930 k = 0.0000 0.0000 0.1540 ( 3746 PWs) bands (ev): -19.8426 -19.8426 -6.4762 -6.4762 -4.5906 -4.5906 -4.3550 -4.3550 -2.4214 -2.4214 0.8502 0.8502 3.5377 3.5377 4.7013 4.7013 5.0230 5.0230 7.3336 7.3336 7.5235 7.5235 7.5573 7.5573 8.0357 8.0357 8.6011 8.6011 10.5816 10.5816 11.0269 11.0269 k = 0.0000 0.0000 0.1759 ( 3750 PWs) bands (ev): -19.8419 -19.8419 -6.4785 -6.4785 -4.5918 -4.5918 -4.3641 -4.3641 -2.3962 -2.3962 0.8404 0.8404 3.5595 3.5595 4.6117 4.6117 5.0086 5.0086 7.2595 7.2595 7.4263 7.4263 7.6850 7.6850 8.0758 8.0758 8.7068 8.7068 10.5790 10.5790 11.0538 11.0538 k = 0.0000 0.0000 0.1979 ( 3750 PWs) bands (ev): -19.8410 -19.8410 -6.4810 -6.4810 -4.5931 -4.5931 -4.3740 -4.3740 -2.3680 -2.3680 0.8295 0.8295 3.5834 3.5834 4.5188 4.5188 4.9930 4.9930 7.1871 7.1871 7.3238 7.3238 7.8209 7.8209 8.1201 8.1201 8.8145 8.8145 10.5790 10.5790 11.0706 11.0706 k = 0.0000 0.0000 0.2199 ( 3754 PWs) bands (ev): -19.8400 -19.8400 -6.4837 -6.4837 -4.5945 -4.5945 -4.3846 -4.3846 -2.3368 -2.3368 0.8178 0.8178 3.6088 3.6088 4.4238 4.4238 4.9763 4.9763 7.1160 7.1160 7.2180 7.2180 7.9640 7.9640 8.1681 8.1681 8.9243 8.9243 10.5822 10.5822 11.0751 11.0751 k = 0.0000 0.0000 0.2419 ( 3750 PWs) bands (ev): -19.8390 -19.8390 -6.4867 -6.4867 -4.5960 -4.5960 -4.3960 -4.3960 -2.3028 -2.3028 0.8053 0.8053 3.6354 3.6354 4.3277 4.3277 4.9587 4.9587 7.0454 7.0454 7.1112 7.1112 8.1133 8.1133 8.2191 8.2191 9.0361 9.0361 10.5889 10.5889 11.0655 11.0655 k = 0.0000 0.0000 0.2639 ( 3754 PWs) bands (ev): -19.8378 -19.8378 -6.4900 -6.4900 -4.5976 -4.5976 -4.4079 -4.4079 -2.2660 -2.2660 0.7921 0.7921 3.6626 3.6626 4.2311 4.2311 4.9404 4.9404 6.9703 6.9703 7.0098 7.0098 8.2676 8.2676 8.2731 8.2731 9.1498 9.1498 10.5993 10.5993 11.0410 11.0410 k = 0.0000 0.0000 0.2859 ( 3748 PWs) bands (ev): -19.8366 -19.8366 -6.4935 -6.4935 -4.5992 -4.5992 -4.4203 -4.4203 -2.2266 -2.2266 0.7784 0.7784 3.6897 3.6897 4.1346 4.1346 4.9216 4.9216 6.8765 6.8765 6.9291 6.9291 8.3278 8.3278 8.4278 8.4278 9.2653 9.2653 10.6132 10.6132 11.0011 11.0011 k = 0.0000 0.0000 0.3079 ( 3756 PWs) bands (ev): -19.8353 -19.8353 -6.4972 -6.4972 -4.6009 -4.6009 -4.4331 -4.4331 -2.1846 -2.1846 0.7642 0.7642 3.7163 3.7163 4.0386 4.0386 4.9025 4.9025 6.7718 6.7718 6.8625 6.8625 8.3842 8.3842 8.5920 8.5920 9.3826 9.3826 10.6302 10.6302 10.9454 10.9454 k = 0.0000 0.0000 0.3299 ( 3756 PWs) bands (ev): -19.8340 -19.8340 -6.5011 -6.5011 -4.6026 -4.6026 -4.4461 -4.4461 -2.1402 -2.1402 0.7497 0.7497 3.7414 3.7414 3.9436 3.9436 4.8832 4.8832 6.6667 6.6667 6.8002 6.8002 8.4410 8.4410 8.7602 8.7602 9.5016 9.5016 10.6497 10.6497 10.8725 10.8725 k = 0.0000 0.0000 0.3519 ( 3756 PWs) bands (ev): -19.8326 -19.8326 -6.5052 -6.5052 -4.6044 -4.6044 -4.4593 -4.4593 -2.0934 -2.0934 0.7349 0.7349 3.7643 3.7643 3.8497 3.8497 4.8640 4.8640 6.5643 6.5643 6.7405 6.7405 8.4975 8.4975 8.9322 8.9322 9.6220 9.6220 10.6699 10.6699 10.7800 10.7800 k = 0.0000 0.0000 0.3739 ( 3758 PWs) bands (ev): -19.8311 -19.8311 -6.5095 -6.5095 -4.6062 -4.6062 -4.4725 -4.4725 -2.0444 -2.0444 0.7201 0.7201 3.7570 3.7570 3.7844 3.7844 4.8449 4.8449 6.4657 6.4657 6.6828 6.6828 8.5529 8.5529 9.1077 9.1077 9.7439 9.7439 10.6628 10.6628 10.6910 10.6910 k = 0.0000 0.0000 0.3959 ( 3752 PWs) bands (ev): -19.8295 -19.8295 -6.5139 -6.5139 -4.6080 -4.6080 -4.4857 -4.4857 -1.9931 -1.9931 0.7053 0.7053 3.6663 3.6663 3.8001 3.8001 4.8262 4.8262 6.3721 6.3721 6.6270 6.6270 8.6062 8.6062 9.2866 9.2866 9.8670 9.8670 10.5295 10.5295 10.7031 10.7031 k = 0.0000 0.0000 0.4179 ( 3752 PWs) bands (ev): -19.8279 -19.8279 -6.5184 -6.5184 -4.6100 -4.6100 -4.4988 -4.4988 -1.9398 -1.9398 0.6905 0.6905 3.5773 3.5773 3.8110 3.8110 4.8080 4.8080 6.2841 6.2841 6.5730 6.5730 8.6566 8.6566 9.4685 9.4685 9.9912 9.9912 10.3818 10.3818 10.7056 10.7056 k = 0.0000 0.0000 0.4399 ( 3748 PWs) bands (ev): -19.8263 -19.8263 -6.5230 -6.5230 -4.6121 -4.6121 -4.5116 -4.5116 -1.8845 -1.8845 0.6760 0.6760 3.4901 3.4901 3.8160 3.8160 4.7904 4.7904 6.2026 6.2026 6.5208 6.5208 8.7027 8.7027 9.6534 9.6534 10.1162 10.1162 10.2286 10.2286 10.6821 10.6821 k = 0.0000 0.0000 0.4619 ( 3752 PWs) bands (ev): -19.8246 -19.8246 -6.5278 -6.5278 -4.6144 -4.6144 -4.5240 -4.5240 -1.8272 -1.8272 0.6618 0.6618 3.4050 3.4050 3.8143 3.8143 4.7735 4.7735 6.1278 6.1278 6.4703 6.4703 8.7433 8.7433 9.8411 9.8411 10.0754 10.0754 10.2417 10.2417 10.6067 10.6067 k = 0.0000 0.0000 0.4839 ( 3758 PWs) bands (ev): -19.8229 -19.8229 -6.5326 -6.5326 -4.6170 -4.6170 -4.5358 -4.5358 -1.7681 -1.7681 0.6480 0.6480 3.3220 3.3220 3.8053 3.8053 4.7575 4.7575 6.0599 6.0599 6.4215 6.4215 8.7766 8.7766 9.9257 9.9257 10.0313 10.0313 10.3658 10.3658 10.5262 10.5262 k = 0.0000 0.0000 0.5059 ( 3762 PWs) bands (ev): -19.8212 -19.8212 -6.5374 -6.5374 -4.6201 -4.6201 -4.5469 -4.5469 -1.7072 -1.7072 0.6346 0.6346 3.2412 3.2412 3.7885 3.7885 4.7426 4.7426 5.9989 5.9989 6.3744 6.3744 8.8008 8.8008 9.7819 9.7819 10.2239 10.2239 10.4304 10.4304 10.5074 10.5074 k = 0.0000 0.0000 0.5278 ( 3756 PWs) bands (ev): -19.8195 -19.8195 -6.5423 -6.5423 -4.6239 -4.6239 -4.5569 -4.5569 -1.6446 -1.6446 0.6218 0.6218 3.1626 3.1626 3.7637 3.7637 4.7288 4.7288 5.9440 5.9440 6.3289 6.3289 8.8136 8.8136 9.6457 9.6457 10.3598 10.3598 10.4183 10.4183 10.4837 10.4837 k = 0.0000 0.0000 0.5498 ( 3752 PWs) bands (ev): -19.8177 -19.8177 -6.5472 -6.5472 -4.6285 -4.6285 -4.5657 -4.5657 -1.5805 -1.5805 0.6095 0.6095 3.0864 3.0864 3.7310 3.7310 4.7162 4.7162 5.8946 5.8946 6.2851 6.2851 8.8126 8.8126 9.5183 9.5183 10.2859 10.2859 10.4155 10.4155 10.6097 10.6097 k = 0.0000 0.0000 0.5718 ( 3742 PWs) bands (ev): -19.8159 -19.8159 -6.5521 -6.5521 -4.6341 -4.6341 -4.5731 -4.5731 -1.5148 -1.5148 0.5978 0.5978 3.0126 3.0126 3.6908 3.6908 4.7051 4.7051 5.8493 5.8493 6.2428 6.2428 8.7955 8.7955 9.4010 9.4010 10.2148 10.2148 10.3561 10.3561 10.6779 10.6779 k = 0.0000 0.0000 0.5938 ( 3738 PWs) bands (ev): -19.8142 -19.8142 -6.5570 -6.5570 -4.6407 -4.6407 -4.5790 -4.5790 -1.4478 -1.4478 0.5869 0.5869 2.9412 2.9412 3.6438 3.6438 4.6956 4.6956 5.8067 5.8067 6.2022 6.2022 8.7609 8.7609 9.2946 9.2946 10.1476 10.1476 10.3101 10.3101 10.6287 10.6287 k = 0.0000 0.0000 0.6158 ( 3740 PWs) bands (ev): -19.8124 -19.8124 -6.5618 -6.5618 -4.6483 -4.6483 -4.5835 -4.5835 -1.3795 -1.3795 0.5766 0.5766 2.8723 2.8723 3.5905 3.5905 4.6877 4.6877 5.7653 5.7653 6.1630 6.1630 8.7084 8.7084 9.1999 9.1999 10.0847 10.0847 10.2803 10.2803 10.5757 10.5757 k = 0.0000 0.0000 0.6378 ( 3736 PWs) bands (ev): -19.8106 -19.8106 -6.5666 -6.5666 -4.6565 -4.6565 -4.5868 -4.5868 -1.3100 -1.3100 0.5670 0.5670 2.8059 2.8059 3.5321 3.5321 4.6816 4.6816 5.7235 5.7235 6.1254 6.1254 8.6390 8.6390 9.1175 9.1175 10.0264 10.0264 10.2675 10.2675 10.5234 10.5234 k = 0.0000 0.0000 0.6598 ( 3728 PWs) bands (ev): -19.8089 -19.8089 -6.5713 -6.5713 -4.6652 -4.6652 -4.5891 -4.5891 -1.2394 -1.2394 0.5582 0.5582 2.7420 2.7420 3.4694 3.4694 4.6774 4.6774 5.6799 5.6799 6.0892 6.0892 8.5549 8.5549 9.0474 9.0474 9.9734 9.9734 10.2708 10.2708 10.4725 10.4725 k = 0.0000 0.0000 0.6818 ( 3736 PWs) bands (ev): -19.8072 -19.8072 -6.5759 -6.5759 -4.6740 -4.6740 -4.5908 -4.5908 -1.1680 -1.1680 0.5501 0.5501 2.6807 2.6807 3.4032 3.4032 4.6752 4.6752 5.6334 5.6334 6.0545 6.0545 8.4590 8.4590 8.9896 8.9896 9.9261 9.9261 10.2883 10.2883 10.4233 10.4233 k = 0.0000 0.0000 0.7038 ( 3736 PWs) bands (ev): -19.8055 -19.8055 -6.5803 -6.5803 -4.6829 -4.6829 -4.5919 -4.5919 -1.0957 -1.0957 0.5428 0.5428 2.6220 2.6220 3.3346 3.3346 4.6751 4.6751 5.5830 5.5830 6.0211 6.0211 8.3539 8.3539 8.9434 8.9434 9.8853 9.8853 10.3167 10.3167 10.3773 10.3773 k = 0.0000 0.0000 0.7258 ( 3732 PWs) bands (ev): -19.8039 -19.8039 -6.5847 -6.5847 -4.6916 -4.6916 -4.5926 -4.5926 -1.0229 -1.0229 0.5362 0.5362 2.5658 2.5658 3.2643 3.2643 4.6771 4.6771 5.5284 5.5284 5.9892 5.9892 8.2425 8.2425 8.9079 8.9079 9.8520 9.8520 10.3231 10.3231 10.3651 10.3651 k = 0.0000 0.0000 0.7478 ( 3732 PWs) bands (ev): -19.8023 -19.8023 -6.5889 -6.5889 -4.7001 -4.7001 -4.5930 -4.5930 -0.9497 -0.9497 0.5303 0.5303 2.5124 2.5124 3.1930 3.1930 4.6812 4.6812 5.4693 5.4693 5.9587 5.9587 8.1269 8.1269 8.8814 8.8814 9.8271 9.8271 10.2824 10.2824 10.4104 10.4104 k = 0.0000 0.0000 0.7698 ( 3720 PWs) bands (ev): -19.8007 -19.8007 -6.5929 -6.5929 -4.7083 -4.7083 -4.5932 -4.5932 -0.8762 -0.8762 0.5250 0.5250 2.4615 2.4615 3.1214 3.1214 4.6876 4.6876 5.4060 5.4060 5.9296 5.9296 8.0089 8.0089 8.8624 8.8624 9.8116 9.8116 10.2409 10.2409 10.4655 10.4655 k = 0.0000 0.0000 0.7918 ( 3720 PWs) bands (ev): -19.7992 -19.7992 -6.5968 -6.5968 -4.7162 -4.7162 -4.5931 -4.5931 -0.8028 -0.8028 0.5204 0.5204 2.4134 2.4134 3.0501 3.0501 4.6961 4.6961 5.3389 5.3389 5.9020 5.9020 7.8901 7.8901 8.8488 8.8488 9.8063 9.8063 10.2009 10.2009 10.5267 10.5267 k = 0.0000 0.0000 0.8138 ( 3734 PWs) bands (ev): -19.7977 -19.7977 -6.6005 -6.6005 -4.7236 -4.7236 -4.5930 -4.5930 -0.7297 -0.7297 0.5165 0.5165 2.3679 2.3679 2.9796 2.9796 4.7067 4.7067 5.2687 5.2687 5.8759 5.8759 7.7716 7.7716 8.8387 8.8387 9.8121 9.8121 10.1630 10.1630 10.5928 10.5928 k = 0.0000 0.0000 0.8358 ( 3734 PWs) bands (ev): -19.7963 -19.7963 -6.6040 -6.6040 -4.7307 -4.7307 -4.5927 -4.5927 -0.6571 -0.6571 0.5131 0.5131 2.3252 2.3252 2.9104 2.9104 4.7195 4.7195 5.1962 5.1962 5.8513 5.8513 7.6546 7.6546 8.8303 8.8303 9.8291 9.8291 10.1270 10.1270 10.6630 10.6630 k = 0.0000 0.0000 0.8577 ( 3738 PWs) bands (ev): -19.7950 -19.7950 -6.6074 -6.6074 -4.7373 -4.7373 -4.5923 -4.5923 -0.5854 -0.5854 0.5102 0.5102 2.2851 2.2851 2.8430 2.8430 4.7343 4.7343 5.1226 5.1226 5.8282 5.8282 7.5398 7.5398 8.8224 8.8224 9.8573 9.8573 10.0933 10.0933 10.7365 10.7365 k = 0.0000 0.0000 0.8797 ( 3740 PWs) bands (ev): -19.7938 -19.7938 -6.6105 -6.6105 -4.7435 -4.7435 -4.5919 -4.5919 -0.5149 -0.5149 0.5078 0.5078 2.2477 2.2477 2.7776 2.7776 4.7509 4.7509 5.0487 5.0487 5.8067 5.8067 7.4281 7.4281 8.8141 8.8141 9.8961 9.8961 10.0617 10.0617 10.8128 10.8128 k = 0.0000 0.0000 0.9017 ( 3730 PWs) bands (ev): -19.7926 -19.7926 -6.6134 -6.6134 -4.7493 -4.7493 -4.5914 -4.5914 -0.4461 -0.4461 0.5059 0.5059 2.2131 2.2131 2.7146 2.7146 4.7691 4.7691 4.9757 4.9757 5.7868 5.7868 7.3200 7.3200 8.8050 8.8050 9.9442 9.9442 10.0323 10.0323 10.8913 10.8913 k = 0.0000 0.0000 0.9237 ( 3726 PWs) bands (ev): -19.7915 -19.7915 -6.6161 -6.6161 -4.7546 -4.7546 -4.5909 -4.5909 -0.3794 -0.3794 0.5043 0.5043 2.1813 2.1813 2.6545 2.6545 4.7882 4.7882 4.9050 4.9050 5.7684 5.7684 7.2164 7.2164 8.7950 8.7950 9.9994 9.9994 10.0060 10.0060 10.9713 10.9713 k = 0.0000 0.0000 0.9457 ( 3720 PWs) bands (ev): -19.7905 -19.7905 -6.6186 -6.6186 -4.7594 -4.7594 -4.5904 -4.5904 -0.3153 -0.3153 0.5031 0.5031 2.1521 2.1521 2.5975 2.5975 4.8032 4.8032 4.8422 4.8422 5.7515 5.7515 7.1178 7.1178 8.7844 8.7844 9.9802 9.9802 10.0622 10.0622 11.0523 11.0523 k = 0.0000 0.0000 0.9677 ( 3720 PWs) bands (ev): -19.7896 -19.7896 -6.6209 -6.6209 -4.7637 -4.7637 -4.5899 -4.5899 -0.2544 -0.2544 0.5021 0.5021 2.1258 2.1258 2.5441 2.5441 4.7644 4.7644 4.8378 4.8378 5.7363 5.7363 7.0249 7.0249 8.7734 8.7734 9.9576 9.9576 10.1280 10.1280 11.1335 11.1335 k = 0.0000 0.0000 0.9897 ( 3728 PWs) bands (ev): -19.7887 -19.7887 -6.6229 -6.6229 -4.7676 -4.7676 -4.5894 -4.5894 -0.1972 -0.1972 0.5014 0.5014 2.1021 2.1021 2.4946 2.4946 4.7052 4.7052 4.8584 4.8584 5.7225 5.7225 6.9384 6.9384 8.7624 8.7624 9.9374 9.9374 10.1956 10.1956 11.2140 11.2140 k = 0.0000 0.0000 1.0117 ( 3730 PWs) bands (ev): -19.7880 -19.7880 -6.6247 -6.6247 -4.7711 -4.7711 -4.5890 -4.5890 -0.1444 -0.1444 0.5009 0.5009 2.0813 2.0813 2.4494 2.4494 4.6499 4.6499 4.8804 4.8804 5.7104 5.7104 6.8591 6.8591 8.7519 8.7519 9.9195 9.9195 10.2627 10.2627 11.2927 11.2927 k = 0.0000 0.0000 1.0337 ( 3722 PWs) bands (ev): -19.7873 -19.7873 -6.6263 -6.6263 -4.7740 -4.7740 -4.5885 -4.5885 -0.0967 -0.0967 0.5006 0.5006 2.0632 2.0632 2.4089 2.4089 4.6001 4.6001 4.9020 4.9020 5.6998 5.6998 6.7878 6.7878 8.7422 8.7422 9.9040 9.9040 10.3272 10.3272 11.3682 11.3682 k = 0.0000 0.0000 1.0557 ( 3722 PWs) bands (ev): -19.7868 -19.7868 -6.6276 -6.6276 -4.7766 -4.7766 -4.5882 -4.5882 -0.0548 -0.0548 0.5003 0.5003 2.0479 2.0479 2.3737 2.3737 4.5568 4.5568 4.9223 4.9223 5.6908 5.6908 6.7252 6.7252 8.7334 8.7334 9.8908 9.8908 10.3867 10.3867 11.4389 11.4389 k = 0.0000 0.0000 1.0777 ( 3726 PWs) bands (ev): -19.7863 -19.7863 -6.6287 -6.6287 -4.7786 -4.7786 -4.5879 -4.5879 -0.0193 -0.0193 0.5002 0.5002 2.0354 2.0354 2.3440 2.3440 4.5205 4.5205 4.9405 4.9405 5.6833 5.6833 6.6725 6.6725 8.7260 8.7260 9.8800 9.8800 10.4391 10.4391 11.5025 11.5025 k = 0.0000 0.0000 1.0997 ( 3726 PWs) bands (ev): -19.7860 -19.7860 -6.6295 -6.6295 -4.7802 -4.7802 -4.5876 -4.5876 0.0090 0.0090 0.5001 0.5001 2.0256 2.0256 2.3204 2.3204 4.4917 4.4917 4.9557 4.9557 5.6775 5.6775 6.6303 6.6303 8.7200 8.7200 9.8716 9.8716 10.4823 10.4823 11.5564 11.5564 k = 0.0000 0.0000 1.1217 ( 3716 PWs) bands (ev): -19.7857 -19.7857 -6.6301 -6.6301 -4.7813 -4.7813 -4.5875 -4.5875 0.0298 0.0298 0.5000 0.5000 2.0187 2.0187 2.3032 2.3032 4.4709 4.4709 4.9672 4.9672 5.6734 5.6734 6.5994 6.5994 8.7157 8.7157 9.8656 9.8656 10.5146 10.5146 11.5980 11.5980 k = 0.0000 0.0000 1.1437 ( 3716 PWs) bands (ev): -19.7855 -19.7855 -6.6305 -6.6305 -4.7820 -4.7820 -4.5874 -4.5874 0.0424 0.0424 0.5000 0.5000 2.0145 2.0145 2.2928 2.2928 4.4583 4.4583 4.9744 4.9744 5.6708 5.6708 6.5807 6.5807 8.7130 8.7130 9.8620 9.8620 10.5346 10.5346 11.6243 11.6243 k = 0.0000 0.0000 1.1657 ( 3708 PWs) bands (ev): -19.7855 -19.7855 -6.6306 -6.6306 -4.7822 -4.7822 -4.5873 -4.5873 0.0466 0.0466 0.5000 0.5000 2.0131 2.0131 2.2893 2.2893 4.4541 4.4541 4.9768 4.9768 5.6700 5.6700 6.5743 6.5743 8.7121 8.7121 9.8608 9.8608 10.5414 10.5414 11.6333 11.6333 k = 0.0000 0.0000 1.1657 ( 3708 PWs) bands (ev): -19.7855 -19.7855 -6.6306 -6.6306 -4.7822 -4.7822 -4.5873 -4.5873 0.0466 0.0466 0.5000 0.5000 2.0131 2.0131 2.2893 2.2893 4.4541 4.4541 4.9768 4.9768 5.6700 5.6700 6.5743 6.5743 8.7121 8.7121 9.8608 9.8608 10.5414 10.5414 11.6333 11.6333 k =-0.0094 0.0198 1.1657 ( 3708 PWs) bands (ev): -19.7855 -19.7855 -6.6305 -6.6305 -4.7820 -4.7820 -4.5874 -4.5874 0.0475 0.0475 0.4906 0.4906 2.0247 2.0247 2.2906 2.2906 4.4537 4.4537 4.9781 4.9781 5.6682 5.6682 6.5728 6.5728 8.7174 8.7174 9.8650 9.8650 10.5401 10.5401 11.6344 11.6344 k =-0.0188 0.0396 1.1657 ( 3716 PWs) bands (ev): -19.7857 -19.7857 -6.6302 -6.6302 -4.7813 -4.7813 -4.5877 -4.5877 0.0503 0.0503 0.4634 0.4634 2.0588 2.0588 2.2944 2.2944 4.4526 4.4526 4.9819 4.9819 5.6628 5.6628 6.5681 6.5681 8.7333 8.7333 9.8774 9.8774 10.5360 10.5360 11.6379 11.6379 k =-0.0282 0.0594 1.1657 ( 3712 PWs) bands (ev): -19.7859 -19.7859 -6.6296 -6.6296 -4.7800 -4.7800 -4.5882 -4.5882 0.0549 0.0549 0.4205 0.4205 2.1130 2.1130 2.3008 2.3008 4.4505 4.4505 4.9882 4.9882 5.6544 5.6544 6.5605 6.5605 8.7592 8.7592 9.8979 9.8979 10.5293 10.5293 11.6437 11.6437 k =-0.0376 0.0791 1.1657 ( 3716 PWs) bands (ev): -19.7863 -19.7863 -6.6288 -6.6288 -4.7783 -4.7783 -4.5890 -4.5890 0.0612 0.0612 0.3649 0.3649 2.1844 2.1844 2.3097 2.3097 4.4471 4.4471 4.9970 4.9970 5.6438 5.6438 6.5503 6.5503 8.7943 8.7943 9.9261 9.9261 10.5201 10.5201 11.6519 11.6519 k =-0.0470 0.0989 1.1657 ( 3720 PWs) bands (ev): -19.7867 -19.7867 -6.6278 -6.6278 -4.7761 -4.7761 -4.5899 -4.5899 0.0693 0.0693 0.2996 0.2996 2.2698 2.2698 2.3212 2.3212 4.4421 4.4421 5.0084 5.0084 5.6320 5.6320 6.5377 6.5377 8.8378 8.8378 9.9615 9.9615 10.5084 10.5084 11.6626 11.6626 k =-0.0564 0.1187 1.1657 ( 3730 PWs) bands (ev): -19.7873 -19.7873 -6.6265 -6.6265 -4.7735 -4.7735 -4.5910 -4.5910 0.0789 0.0789 0.2272 0.2272 2.3347 2.3347 2.3673 2.3673 4.4351 4.4351 5.0222 5.0222 5.6202 5.6202 6.5231 6.5231 8.8882 8.8882 10.0035 10.0035 10.4943 10.4943 11.6759 11.6759 k =-0.0564 0.1187 1.1657 ( 3730 PWs) bands (ev): -19.7873 -19.7873 -6.6265 -6.6265 -4.7735 -4.7735 -4.5910 -4.5910 0.0789 0.0789 0.2272 0.2272 2.3347 2.3347 2.3673 2.3673 4.4351 4.4351 5.0222 5.0222 5.6202 5.6202 6.5231 6.5231 8.8882 8.8882 10.0035 10.0035 10.4943 10.4943 11.6759 11.6759 k =-0.0631 0.1329 1.1500 ( 3730 PWs) bands (ev): -19.7878 -19.7878 -6.6255 -6.6255 -4.7712 -4.7712 -4.5918 -4.5918 0.0845 0.0845 0.1726 0.1726 2.3480 2.3480 2.4426 2.4426 4.4309 4.4309 5.0324 5.0324 5.6128 5.6128 6.5150 6.5150 8.9282 8.9282 10.0376 10.0376 10.4794 10.4794 11.6826 11.6826 k =-0.0698 0.1470 1.1343 ( 3729 PWs) bands (ev): -19.7883 -19.7883 -6.6242 -6.6242 -4.7686 -4.7686 -4.5926 -4.5926 0.0862 0.0862 0.1172 0.1172 2.3653 2.3653 2.5228 2.5228 4.4300 4.4300 5.0415 5.0415 5.6071 5.6071 6.5128 6.5128 8.9716 8.9716 10.0752 10.0752 10.4562 10.4562 11.6819 11.6819 k =-0.0765 0.1612 1.1186 ( 3727 PWs) bands (ev): -19.7890 -19.7890 -6.6227 -6.6227 -4.7657 -4.7657 -4.5933 -4.5933 0.0578 0.0578 0.0880 0.0880 2.3864 2.3864 2.6069 2.6069 4.4325 4.4325 5.0495 5.0495 5.6036 5.6036 6.5167 6.5167 9.0176 9.0176 10.1155 10.1155 10.4252 10.4252 11.6749 11.6749 k =-0.0833 0.1753 1.1030 ( 3729 PWs) bands (ev): -19.7897 -19.7897 -6.6211 -6.6211 -4.7627 -4.7627 -4.5937 -4.5937 0.0014 0.0014 0.0835 0.0835 2.4108 2.4108 2.6940 2.6940 4.4385 4.4385 5.0568 5.0568 5.6026 5.6026 6.5267 6.5267 9.0657 9.0657 10.1571 10.1571 10.3874 10.3874 11.6628 11.6628 k =-0.0900 0.1895 1.0873 ( 3729 PWs) bands (ev): -19.7906 -19.7906 -6.6193 -6.6193 -4.7598 -4.7598 -4.5937 -4.5937 -0.0555 -0.0555 0.0769 0.0769 2.4379 2.4379 2.7835 2.7835 4.4481 4.4481 5.0638 5.0638 5.6044 5.6044 6.5428 6.5428 9.1150 9.1150 10.1967 10.1967 10.3456 10.3456 11.6473 11.6473 k =-0.0967 0.2036 1.0716 ( 3731 PWs) bands (ev): -19.7915 -19.7915 -6.6174 -6.6174 -4.7570 -4.7570 -4.5932 -4.5932 -0.1119 -0.1119 0.0680 0.0680 2.4671 2.4671 2.8744 2.8744 4.4616 4.4616 5.0710 5.0710 5.6092 5.6092 6.5648 6.5648 9.1648 9.1648 10.2200 10.2200 10.3139 10.3139 11.6301 11.6301 k =-0.1034 0.2178 1.0560 ( 3735 PWs) bands (ev): -19.7924 -19.7924 -6.6155 -6.6155 -4.7545 -4.7545 -4.5919 -4.5919 -0.1676 -0.1676 0.0569 0.0569 2.4977 2.4977 2.9661 2.9661 4.4791 4.4791 5.0791 5.0791 5.6174 5.6174 6.5926 6.5926 9.2141 9.2141 10.1939 10.1939 10.3251 10.3251 11.6132 11.6132 k =-0.1101 0.2320 1.0403 ( 3741 PWs) bands (ev): -19.7935 -19.7935 -6.6134 -6.6134 -4.7524 -4.7524 -4.5897 -4.5897 -0.2221 -0.2221 0.0439 0.0439 2.5289 2.5289 3.0577 3.0577 4.5009 4.5009 5.0889 5.0889 5.6289 5.6289 6.6258 6.6258 9.2620 9.2620 10.1369 10.1369 10.3603 10.3603 11.5988 11.5988 k =-0.1169 0.2461 1.0246 ( 3741 PWs) bands (ev): -19.7945 -19.7945 -6.6113 -6.6113 -4.7510 -4.7510 -4.5866 -4.5866 -0.2754 -0.2754 0.0294 0.0294 2.5602 2.5602 3.1484 3.1484 4.5275 4.5275 5.1014 5.1014 5.6439 5.6439 6.6640 6.6640 9.3071 9.3071 10.0706 10.0706 10.3974 10.3974 11.5891 11.5891 k =-0.1236 0.2603 1.0090 ( 3748 PWs) bands (ev): -19.7957 -19.7957 -6.6092 -6.6092 -4.7502 -4.7502 -4.5823 -4.5823 -0.3272 -0.3272 0.0135 0.0135 2.5908 2.5908 3.2372 3.2372 4.5590 4.5590 5.1175 5.1175 5.6624 5.6624 6.7071 6.7071 9.3478 9.3478 10.0007 10.0007 10.4304 10.4304 11.5863 11.5863 k =-0.1303 0.2744 0.9933 ( 3746 PWs) bands (ev): -19.7968 -19.7968 -6.6071 -6.6071 -4.7502 -4.7502 -4.5769 -4.5769 -0.3773 -0.3773 -0.0033 -0.0033 2.6201 2.6201 3.3232 3.3232 4.5958 4.5958 5.1383 5.1383 5.6843 5.6843 6.7545 6.7545 9.3823 9.3823 9.9305 9.9305 10.4562 10.4562 11.5927 11.5927 k =-0.1370 0.2886 0.9776 ( 3751 PWs) bands (ev): -19.7980 -19.7980 -6.6050 -6.6050 -4.7510 -4.7510 -4.5704 -4.5704 -0.4258 -0.4258 -0.0210 -0.0210 2.6475 2.6475 3.4053 3.4053 4.6383 4.6383 5.1649 5.1649 5.7095 5.7095 6.8058 6.8058 9.4076 9.4076 9.8630 9.8630 10.4728 10.4728 11.6096 11.6096 k =-0.1438 0.3027 0.9619 ( 3747 PWs) bands (ev): -19.7992 -19.7992 -6.6030 -6.6030 -4.7525 -4.7525 -4.5628 -4.5628 -0.4724 -0.4724 -0.0391 -0.0391 2.6726 2.6726 3.4825 3.4825 4.6866 4.6866 5.1985 5.1985 5.7377 5.7377 6.8606 6.8606 9.4200 9.4200 9.8023 9.8023 10.4785 10.4785 11.6377 11.6377 k =-0.1505 0.3169 0.9463 ( 3751 PWs) bands (ev): -19.8004 -19.8004 -6.6010 -6.6010 -4.7546 -4.7546 -4.5543 -4.5543 -0.5171 -0.5171 -0.0576 -0.0576 2.6949 2.6949 3.5540 3.5540 4.7408 4.7408 5.2401 5.2401 5.7688 5.7688 6.9185 6.9185 9.4152 9.4152 9.7528 9.7528 10.4727 10.4727 11.6750 11.6750 k =-0.1572 0.3310 0.9306 ( 3741 PWs) bands (ev): -19.8017 -19.8017 -6.5991 -6.5991 -4.7574 -4.7574 -4.5449 -4.5449 -0.5598 -0.5598 -0.0761 -0.0761 2.7144 2.7144 3.6188 3.6188 4.8011 4.8011 5.2906 5.2906 5.8023 5.8023 6.9789 6.9789 9.3906 9.3906 9.7171 9.7171 10.4556 10.4556 11.5960 11.5960 k =-0.1639 0.3452 0.9149 ( 3737 PWs) bands (ev): -19.8029 -19.8029 -6.5973 -6.5973 -4.7605 -4.7605 -4.5348 -4.5348 -0.6004 -0.6004 -0.0946 -0.0946 2.7309 2.7309 3.6765 3.6765 4.8672 4.8672 5.3505 5.3505 5.8380 5.8380 7.0413 7.0413 9.3485 9.3485 9.6926 9.6926 10.4278 10.4278 11.4300 11.4300 k =-0.1706 0.3594 0.8993 ( 3737 PWs) bands (ev): -19.8041 -19.8041 -6.5956 -6.5956 -4.7640 -4.7640 -4.5243 -4.5243 -0.6389 -0.6389 -0.1127 -0.1127 2.7443 2.7443 3.7268 3.7268 4.9391 4.9391 5.4201 5.4201 5.8753 5.8753 7.1053 7.1053 9.2951 9.2951 9.6732 9.6732 10.3901 10.3901 11.2569 11.2569 k =-0.1774 0.3735 0.8836 ( 3743 PWs) bands (ev): -19.8053 -19.8053 -6.5939 -6.5939 -4.7678 -4.7678 -4.5134 -4.5134 -0.6752 -0.6752 -0.1305 -0.1305 2.7549 2.7549 3.7698 3.7698 5.0162 5.0162 5.4993 5.4993 5.9138 5.9138 7.1700 7.1700 9.2360 9.2360 9.6529 9.6529 10.3435 10.3435 11.0836 11.0836 k =-0.1841 0.3877 0.8679 ( 3745 PWs) bands (ev): -19.8064 -19.8064 -6.5924 -6.5924 -4.7717 -4.7717 -4.5023 -4.5023 -0.7093 -0.7093 -0.1476 -0.1476 2.7627 2.7627 3.8058 3.8058 5.0982 5.0982 5.5877 5.5877 5.9531 5.9531 7.2350 7.2350 9.1752 9.1752 9.6274 9.6274 10.2885 10.2885 10.9150 10.9150 k =-0.1908 0.4018 0.8522 ( 3750 PWs) bands (ev): -19.8075 -19.8075 -6.5910 -6.5910 -4.7757 -4.7757 -4.4912 -4.4912 -0.7412 -0.7412 -0.1641 -0.1641 2.7682 2.7682 3.8353 3.8353 5.1846 5.1846 5.6845 5.6845 5.9927 5.9927 7.2993 7.2993 9.1153 9.1153 9.5938 9.5938 10.2257 10.2257 10.7545 10.7545 k =-0.1975 0.4160 0.8366 ( 3750 PWs) bands (ev): -19.8086 -19.8086 -6.5898 -6.5898 -4.7796 -4.7796 -4.4802 -4.4802 -0.7709 -0.7709 -0.1797 -0.1797 2.7715 2.7715 3.8592 3.8592 5.2745 5.2745 5.7889 5.7889 6.0320 6.0320 7.3621 7.3621 9.0576 9.0576 9.5500 9.5500 10.1555 10.1555 10.6052 10.6052 k =-0.2042 0.4301 0.8209 ( 3752 PWs) bands (ev): -19.8096 -19.8096 -6.5886 -6.5886 -4.7835 -4.7835 -4.4694 -4.4694 -0.7982 -0.7982 -0.1945 -0.1945 2.7729 2.7729 3.8781 3.8781 5.3672 5.3672 5.8998 5.8998 6.0705 6.0705 7.4222 7.4222 9.0031 9.0031 9.4948 9.4948 10.0782 10.0782 10.4694 10.4694 k =-0.2110 0.4443 0.8052 ( 3754 PWs) bands (ev): -19.8106 -19.8106 -6.5875 -6.5875 -4.7872 -4.7872 -4.4591 -4.4591 -0.8232 -0.8232 -0.2082 -0.2082 2.7730 2.7730 3.8928 3.8928 5.4616 5.4616 6.0158 6.0158 6.1077 6.1077 7.4784 7.4784 8.9521 8.9521 9.4280 9.4280 9.9943 9.9943 10.3494 10.3494 k =-0.2177 0.4584 0.7896 ( 3752 PWs) bands (ev): -19.8114 -19.8114 -6.5866 -6.5866 -4.7907 -4.7907 -4.4493 -4.4493 -0.8459 -0.8459 -0.2209 -0.2209 2.7719 2.7719 3.9042 3.9042 5.5567 5.5567 6.1327 6.1327 6.1462 6.1462 7.5293 7.5293 8.9046 8.9046 9.3510 9.3510 9.9050 9.9050 10.2460 10.2460 k =-0.2244 0.4726 0.7739 ( 3750 PWs) bands (ev): -19.8122 -19.8122 -6.5858 -6.5858 -4.7940 -4.7940 -4.4402 -4.4402 -0.8662 -0.8662 -0.2324 -0.2324 2.7700 2.7700 3.9127 3.9127 5.6511 5.6511 6.1750 6.1750 6.2596 6.2596 7.5731 7.5731 8.8603 8.8603 9.2668 9.2668 9.8121 9.8121 10.1591 10.1591 k =-0.2311 0.4868 0.7582 ( 3750 PWs) bands (ev): -19.8129 -19.8129 -6.5851 -6.5851 -4.7970 -4.7970 -4.4319 -4.4319 -0.8842 -0.8842 -0.2426 -0.2426 2.7676 2.7676 3.9190 3.9190 5.7433 5.7433 6.2052 6.2052 6.3833 6.3833 7.6081 7.6081 8.8185 8.8185 9.1800 9.1800 9.7186 9.7186 10.0872 10.0872 k =-0.2379 0.5009 0.7426 ( 3754 PWs) bands (ev): -19.8136 -19.8136 -6.5845 -6.5845 -4.7996 -4.7996 -4.4245 -4.4245 -0.8998 -0.8998 -0.2516 -0.2516 2.7649 2.7649 3.9236 3.9236 5.8312 5.8312 6.2319 6.2319 6.5063 6.5063 7.6324 7.6324 8.7779 8.7779 9.0963 9.0963 9.6283 9.6283 10.0286 10.0286 k =-0.2446 0.5151 0.7269 ( 3754 PWs) bands (ev): -19.8141 -19.8141 -6.5840 -6.5840 -4.8019 -4.8019 -4.4180 -4.4180 -0.9130 -0.9130 -0.2593 -0.2593 2.7623 2.7623 3.9269 3.9269 5.9129 5.9129 6.2549 6.2549 6.6263 6.6263 7.6445 7.6445 8.7372 8.7372 9.0216 9.0216 9.5451 9.5451 9.9814 9.9814 k =-0.2513 0.5292 0.7112 ( 3756 PWs) bands (ev): -19.8146 -19.8146 -6.5836 -6.5836 -4.8038 -4.8038 -4.4126 -4.4126 -0.9238 -0.9238 -0.2657 -0.2657 2.7598 2.7598 3.9292 3.9292 5.9857 5.9857 6.2737 6.2737 6.7401 6.7401 7.6438 7.6438 8.6959 8.6959 8.9609 8.9609 9.4729 9.4729 9.9441 9.9441 k =-0.2580 0.5434 0.6955 ( 3759 PWs) bands (ev): -19.8149 -19.8149 -6.5833 -6.5833 -4.8053 -4.8053 -4.4083 -4.4083 -0.9322 -0.9322 -0.2706 -0.2706 2.7577 2.7577 3.9307 3.9307 6.0469 6.0469 6.2882 6.2882 6.8433 6.8433 7.6317 7.6317 8.6559 8.6559 8.9162 8.9162 9.4146 9.4146 9.9157 9.9157 k =-0.2647 0.5575 0.6799 ( 3763 PWs) bands (ev): -19.8152 -19.8152 -6.5831 -6.5831 -4.8064 -4.8064 -4.4052 -4.4052 -0.9382 -0.9382 -0.2742 -0.2742 2.7561 2.7561 3.9316 3.9316 6.0936 6.0936 6.2983 6.2983 6.9292 6.9292 7.6123 7.6123 8.6218 8.6218 8.8869 8.8869 9.3720 9.3720 9.8958 9.8958 k =-0.2715 0.5717 0.6642 ( 3766 PWs) bands (ev): -19.8153 -19.8153 -6.5829 -6.5829 -4.8071 -4.8071 -4.4034 -4.4034 -0.9418 -0.9418 -0.2764 -0.2764 2.7551 2.7551 3.9321 3.9321 6.1231 6.1231 6.3040 6.3040 6.9882 6.9882 7.5936 7.5936 8.5987 8.5987 8.8705 8.8705 9.3463 9.3463 9.8839 9.8839 k =-0.2782 0.5858 0.6485 ( 3770 PWs) bands (ev): -19.8154 -19.8154 -6.5829 -6.5829 -4.8073 -4.8073 -4.4027 -4.4027 -0.9431 -0.9431 -0.2771 -0.2771 2.7548 2.7548 3.9323 3.9323 6.1332 6.1332 6.3059 6.3059 7.0096 7.0096 7.5857 7.5857 8.5906 8.5906 8.8653 8.8653 9.3378 9.3378 9.8799 9.8799 k =-0.2782 0.5858 0.6485 ( 3770 PWs) bands (ev): -19.8154 -19.8154 -6.5829 -6.5829 -4.8073 -4.8073 -4.4027 -4.4027 -0.9431 -0.9431 -0.2771 -0.2771 2.7548 2.7548 3.9323 3.9323 6.1332 6.1332 6.3059 6.3059 7.0096 7.0096 7.5857 7.5857 8.5906 8.5906 8.8653 8.8653 9.3378 9.3378 9.8799 9.8799 k =-0.2716 0.5719 0.6331 ( 3758 PWs) bands (ev): -19.8150 -19.8150 -6.5844 -6.5844 -4.8095 -4.8095 -4.4008 -4.4008 -0.8822 -0.8822 -0.3516 -0.3516 2.8065 2.8065 3.8742 3.8742 6.1789 6.1789 6.2430 6.2430 6.9363 6.9363 7.5884 7.5884 8.6780 8.6780 8.9103 8.9103 9.3325 9.3325 9.8932 9.8932 k =-0.2649 0.5579 0.6177 ( 3762 PWs) bands (ev): -19.8147 -19.8147 -6.5854 -6.5854 -4.8109 -4.8109 -4.3990 -4.3990 -0.8200 -0.8200 -0.4282 -0.4282 2.8637 2.8637 3.8192 3.8192 6.1728 6.1728 6.2299 6.2299 6.8620 6.8620 7.5900 7.5900 8.7673 8.7673 8.9608 8.9608 9.3314 9.3314 9.9118 9.9118 k =-0.2583 0.5440 0.6022 ( 3760 PWs) bands (ev): -19.8145 -19.8145 -6.5860 -6.5860 -4.8116 -4.8116 -4.3976 -4.3976 -0.7566 -0.7566 -0.5062 -0.5062 2.9258 2.9258 3.7675 3.7675 6.1056 6.1056 6.2768 6.2768 6.7870 6.7870 7.5905 7.5905 8.8583 8.8583 9.0157 9.0157 9.3341 9.3341 9.9358 9.9358 k =-0.2517 0.5300 0.5868 ( 3760 PWs) bands (ev): -19.8145 -19.8145 -6.5861 -6.5861 -4.8115 -4.8115 -4.3965 -4.3965 -0.6929 -0.6929 -0.5842 -0.5842 2.9919 2.9919 3.7191 3.7191 6.0365 6.0365 6.3254 6.3254 6.7119 6.7119 7.5903 7.5903 8.9504 8.9504 9.0743 9.0743 9.3403 9.3403 9.9652 9.9652 k =-0.2451 0.5161 0.5713 ( 3756 PWs) bands (ev): -19.8145 -19.8145 -6.5858 -6.5858 -4.8107 -4.8107 -4.3956 -4.3956 -0.6721 -0.6721 -0.6187 -0.6187 3.0614 3.0614 3.6742 3.6742 5.9672 5.9672 6.3748 6.3748 6.6369 6.6369 7.5894 7.5894 9.0427 9.0427 9.1368 9.1368 9.3494 9.3494 9.9999 9.9999 k =-0.2384 0.5022 0.5559 ( 3752 PWs) bands (ev): -19.8146 -19.8146 -6.5850 -6.5850 -4.8091 -4.8091 -4.3951 -4.3951 -0.7482 -0.7482 -0.5556 -0.5556 3.1335 3.1335 3.6331 3.6331 5.8986 5.8986 6.4248 6.4248 6.5623 6.5623 7.5881 7.5881 9.1317 9.1317 9.2051 9.2051 9.3613 9.3613 10.0399 10.0399 k =-0.2318 0.4882 0.5404 ( 3748 PWs) bands (ev): -19.8149 -19.8149 -6.5837 -6.5837 -4.8067 -4.8067 -4.3949 -4.3949 -0.8278 -0.8278 -0.4880 -0.4880 3.2073 3.2073 3.5959 3.5959 5.8314 5.8314 6.4754 6.4754 6.4884 6.4884 7.5866 7.5866 9.2109 9.2109 9.2842 9.2842 9.3757 9.3757 10.0852 10.0852 k =-0.2252 0.4743 0.5250 ( 3744 PWs) bands (ev): -19.8152 -19.8152 -6.5820 -6.5820 -4.8035 -4.8035 -4.3950 -4.3950 -0.9073 -0.9073 -0.4195 -0.4195 3.2818 3.2818 3.5634 3.5634 5.7665 5.7665 6.4153 6.4153 6.5267 6.5267 7.5850 7.5850 9.2771 9.2771 9.3709 9.3709 9.3975 9.3975 10.1356 10.1356 k =-0.2186 0.4603 0.5096 ( 3741 PWs) bands (ev): -19.8157 -19.8157 -6.5798 -6.5798 -4.7995 -4.7995 -4.3955 -4.3955 -0.9863 -0.9863 -0.3503 -0.3503 3.3549 3.3549 3.5366 3.5366 5.7048 5.7048 6.3433 6.3433 6.5785 6.5785 7.5835 7.5835 9.3332 9.3332 9.4059 9.4059 9.4815 9.4815 10.1912 10.1912 k =-0.2120 0.4464 0.4941 ( 3745 PWs) bands (ev): -19.8162 -19.8162 -6.5772 -6.5772 -4.7947 -4.7947 -4.3961 -4.3961 -1.0644 -1.0644 -0.2809 -0.2809 3.4206 3.4206 3.5212 3.5212 5.6473 5.6473 6.2725 6.2725 6.6307 6.6307 7.5822 7.5822 9.3791 9.3791 9.4289 9.4289 9.5861 9.5861 10.2518 10.2518 k =-0.2053 0.4324 0.4787 ( 3747 PWs) bands (ev): -19.8169 -19.8169 -6.5742 -6.5742 -4.7892 -4.7892 -4.3971 -4.3971 -1.1416 -1.1416 -0.2114 -0.2114 3.4537 3.4537 3.5412 3.5412 5.5949 5.5949 6.2030 6.2030 6.6833 6.6833 7.5813 7.5813 9.4121 9.4121 9.4575 9.4575 9.6947 9.6947 10.3173 10.3173 k =-0.1987 0.4185 0.4632 ( 3753 PWs) bands (ev): -19.8176 -19.8176 -6.5708 -6.5708 -4.7829 -4.7829 -4.3982 -4.3982 -1.2175 -1.2175 -0.1421 -0.1421 3.4511 3.4511 3.5990 3.5990 5.5490 5.5490 6.1351 6.1351 6.7364 6.7364 7.5807 7.5807 9.4345 9.4345 9.4887 9.4887 9.8061 9.8061 10.3878 10.3878 k =-0.1921 0.4045 0.4478 ( 3749 PWs) bands (ev): -19.8184 -19.8184 -6.5671 -6.5671 -4.7758 -4.7758 -4.3996 -4.3996 -1.2921 -1.2921 -0.0734 -0.0734 3.4432 3.4432 3.6629 3.6629 5.5109 5.5109 6.0687 6.0687 6.7898 6.7898 7.5806 7.5806 9.4516 9.4516 9.5158 9.5158 9.9200 9.9200 10.4630 10.4630 k =-0.1855 0.3906 0.4324 ( 3749 PWs) bands (ev): -19.8193 -19.8193 -6.5631 -6.5631 -4.7681 -4.7681 -4.4011 -4.4011 -1.3652 -1.3652 -0.0054 -0.0054 3.4380 3.4380 3.7238 3.7238 5.4820 5.4820 6.0041 6.0041 6.8434 6.8434 7.5809 7.5809 9.4656 9.4656 9.5353 9.5353 10.0359 10.0359 10.5428 10.5428 k =-0.1788 0.3766 0.4169 ( 3755 PWs) bands (ev): -19.8203 -19.8203 -6.5588 -6.5588 -4.7596 -4.7596 -4.4027 -4.4027 -1.4368 -1.4368 0.0615 0.0615 3.4373 3.4373 3.7786 3.7786 5.4639 5.4639 5.9412 5.9412 6.8972 6.8972 7.5817 7.5817 9.4767 9.4767 9.5457 9.5457 10.1538 10.1538 10.6272 10.6272 k =-0.1722 0.3627 0.4015 ( 3759 PWs) bands (ev): -19.8213 -19.8213 -6.5543 -6.5543 -4.7505 -4.7505 -4.4043 -4.4043 -1.5067 -1.5067 0.1270 0.1270 3.4417 3.4417 3.8253 3.8253 5.4581 5.4581 5.8802 5.8802 6.9512 6.9512 7.5829 7.5829 9.4845 9.4845 9.5464 9.5464 10.2733 10.2733 10.7161 10.7161 k =-0.1656 0.3487 0.3860 ( 3757 PWs) bands (ev): -19.8224 -19.8224 -6.5497 -6.5497 -4.7409 -4.7409 -4.4059 -4.4059 -1.5748 -1.5748 0.1907 0.1907 3.4517 3.4517 3.8625 3.8625 5.4658 5.4658 5.8212 5.8212 7.0052 7.0052 7.5844 7.5844 9.4876 9.4876 9.5377 9.5377 10.3941 10.3941 10.8092 10.8092 k =-0.1590 0.3348 0.3706 ( 3765 PWs) bands (ev): -19.8235 -19.8235 -6.5448 -6.5448 -4.7307 -4.7307 -4.4074 -4.4074 -1.6410 -1.6410 0.2525 0.2525 3.4676 3.4676 3.8894 3.8894 5.4879 5.4879 5.7642 5.7642 7.0590 7.0590 7.5863 7.5863 9.4831 9.4831 9.5223 9.5223 10.5160 10.5160 10.9064 10.9064 k =-0.1523 0.3208 0.3552 ( 3773 PWs) bands (ev): -19.8247 -19.8247 -6.5399 -6.5399 -4.7201 -4.7201 -4.4088 -4.4088 -1.7053 -1.7053 0.3119 0.3119 3.4897 3.4897 3.9056 3.9056 5.5244 5.5244 5.7092 5.7092 7.1127 7.1127 7.5883 7.5883 9.4648 9.4648 9.5058 9.5058 10.6385 10.6385 11.0075 11.0075 k =-0.1457 0.3069 0.3397 ( 3769 PWs) bands (ev): -19.8260 -19.8260 -6.5350 -6.5350 -4.7092 -4.7092 -4.4099 -4.4099 -1.7677 -1.7677 0.3687 0.3687 3.5181 3.5181 3.9116 3.9116 5.5749 5.5749 5.6563 5.6563 7.1660 7.1660 7.5905 7.5905 9.4306 9.4306 9.4898 9.4898 10.7609 10.7609 11.1121 11.1121 k =-0.1391 0.2929 0.3243 ( 3759 PWs) bands (ev): -19.8272 -19.8272 -6.5300 -6.5300 -4.6981 -4.6981 -4.4107 -4.4107 -1.8280 -1.8280 0.4227 0.4227 3.5529 3.5529 3.9083 3.9083 5.6050 5.6050 5.6391 5.6391 7.2188 7.2188 7.5926 7.5926 9.3855 9.3855 9.4690 9.4690 10.8826 10.8826 11.2194 11.2194 k =-0.1325 0.2790 0.3088 ( 3759 PWs) bands (ev): -19.8285 -19.8285 -6.5251 -6.5251 -4.6868 -4.6868 -4.4111 -4.4111 -1.8862 -1.8862 0.4736 0.4736 3.5942 3.5942 3.8973 3.8973 5.5567 5.5567 5.7140 5.7140 7.2709 7.2709 7.5946 7.5946 9.3327 9.3327 9.4392 9.4392 11.0022 11.0022 11.2804 11.2804 k =-0.1258 0.2650 0.2934 ( 3753 PWs) bands (ev): -19.8298 -19.8298 -6.5202 -6.5202 -4.6757 -4.6757 -4.4109 -4.4109 -1.9422 -1.9422 0.5213 0.5213 3.6419 3.6419 3.8800 3.8800 5.5104 5.5104 5.7994 5.7994 7.3222 7.3222 7.5964 7.5964 9.2743 9.2743 9.3974 9.3974 11.1176 11.1176 11.1309 11.1309 k =-0.1192 0.2511 0.2779 ( 3749 PWs) bands (ev): -19.8310 -19.8310 -6.5154 -6.5154 -4.6647 -4.6647 -4.4101 -4.4101 -1.9960 -1.9960 0.5657 0.5657 3.6954 3.6954 3.8584 3.8584 5.4662 5.4662 5.8933 5.8933 7.3724 7.3724 7.5978 7.5978 9.2115 9.2115 9.3413 9.3413 10.9934 10.9934 11.2256 11.2256 k =-0.1126 0.2371 0.2625 ( 3739 PWs) bands (ev): -19.8323 -19.8323 -6.5107 -6.5107 -4.6541 -4.6541 -4.4086 -4.4086 -2.0476 -2.0476 0.6067 0.6067 3.7519 3.7519 3.8366 3.8366 5.4243 5.4243 5.9945 5.9945 7.4211 7.4211 7.5987 7.5987 9.1456 9.1456 9.2692 9.2692 10.8763 10.8763 11.3199 11.3199 k =-0.1060 0.2232 0.2471 ( 3725 PWs) bands (ev): -19.8336 -19.8336 -6.5062 -6.5062 -4.6441 -4.6441 -4.4063 -4.4063 -2.0968 -2.0968 0.6443 0.6443 3.7826 3.7826 3.8443 3.8443 5.3847 5.3847 6.1015 6.1015 7.4679 7.4679 7.5991 7.5991 9.0776 9.0776 9.1806 9.1806 10.7806 10.7806 11.3900 11.3900 k =-0.0994 0.2092 0.2316 ( 3725 PWs) bands (ev): -19.8348 -19.8348 -6.5019 -6.5019 -4.6348 -4.6348 -4.4031 -4.4031 -2.1435 -2.1435 0.6786 0.6786 3.7617 3.7617 3.9079 3.9079 5.3475 5.3475 6.2133 6.2133 7.5117 7.5117 7.5997 7.5997 9.0083 9.0083 9.0764 9.0764 10.7059 10.7059 11.4245 11.4245 k =-0.0927 0.1953 0.2162 ( 3731 PWs) bands (ev): -19.8360 -19.8360 -6.4978 -6.4978 -4.6262 -4.6262 -4.3989 -4.3989 -2.1879 -2.1879 0.7096 0.7096 3.7322 3.7322 3.9852 3.9852 5.3125 5.3125 6.3288 6.3288 7.5485 7.5485 7.6036 7.6036 8.9382 8.9382 8.9594 8.9594 10.6505 10.6505 11.4222 11.4222 k =-0.0861 0.1813 0.2007 ( 3731 PWs) bands (ev): -19.8371 -19.8371 -6.4940 -6.4940 -4.6186 -4.6186 -4.3939 -4.3939 -2.2296 -2.2296 0.7374 0.7374 3.7012 3.7012 4.0689 4.0689 5.2799 5.2799 6.4471 6.4471 7.5662 7.5662 7.6223 7.6223 8.8325 8.8325 8.8685 8.8685 10.6116 10.6116 11.3939 11.3939 k =-0.0795 0.1674 0.1853 ( 3731 PWs) bands (ev): -19.8382 -19.8382 -6.4903 -6.4903 -4.6120 -4.6120 -4.3881 -4.3881 -2.2688 -2.2688 0.7621 0.7621 3.6704 3.6704 4.1577 4.1577 5.2496 5.2496 6.5675 6.5675 7.5643 7.5643 7.6552 7.6552 8.7006 8.7006 8.7986 8.7986 10.5861 10.5861 11.3512 11.3512 k =-0.0729 0.1534 0.1699 ( 3735 PWs) bands (ev): -19.8393 -19.8393 -6.4869 -6.4869 -4.6064 -4.6064 -4.3815 -4.3815 -2.3053 -2.3053 0.7841 0.7841 3.6405 3.6405 4.2504 4.2504 5.2217 5.2217 6.6891 6.6891 7.5532 7.5532 7.6905 7.6905 8.5676 8.5676 8.7293 8.7293 10.5713 10.5713 11.3007 11.3007 k =-0.0662 0.1395 0.1544 ( 3747 PWs) bands (ev): -19.8402 -19.8402 -6.4838 -6.4838 -4.6017 -4.6017 -4.3744 -4.3744 -2.3390 -2.3390 0.8033 0.8033 3.6118 3.6118 4.3463 4.3463 5.1963 5.1963 6.8111 6.8111 7.5347 7.5347 7.7246 7.7246 8.4382 8.4382 8.6605 8.6605 10.5646 10.5646 11.2458 11.2458 k =-0.0596 0.1255 0.1390 ( 3747 PWs) bands (ev): -19.8411 -19.8411 -6.4810 -6.4810 -4.5978 -4.5978 -4.3670 -4.3670 -2.3698 -2.3698 0.8201 0.8201 3.5850 3.5850 4.4441 4.4441 5.1732 5.1732 6.9329 6.9329 7.5078 7.5078 7.7562 7.7562 8.3171 8.3171 8.5921 8.5921 10.5638 10.5638 11.1886 11.1886 k =-0.0530 0.1116 0.1235 ( 3747 PWs) bands (ev): -19.8420 -19.8420 -6.4785 -6.4785 -4.5947 -4.5947 -4.3596 -4.3596 -2.3977 -2.3977 0.8346 0.8346 3.5602 3.5602 4.5427 4.5427 5.1525 5.1525 7.0537 7.0537 7.4706 7.4706 7.7848 7.7848 8.2091 8.2091 8.5239 8.5239 10.5673 10.5673 11.1307 11.1307 k =-0.0464 0.0976 0.1081 ( 3743 PWs) bands (ev): -19.8427 -19.8427 -6.4762 -6.4762 -4.5923 -4.5923 -4.3523 -4.3523 -2.4226 -2.4226 0.8469 0.8469 3.5378 3.5378 4.6404 4.6404 5.1342 5.1342 7.1725 7.1725 7.4217 7.4217 7.8099 7.8099 8.1187 8.1187 8.4557 8.4557 10.5736 10.5736 11.0734 11.0734 k =-0.0397 0.0837 0.0926 ( 3753 PWs) bands (ev): -19.8434 -19.8434 -6.4743 -6.4743 -4.5904 -4.5904 -4.3454 -4.3454 -2.4444 -2.4444 0.8572 0.8572 3.5179 3.5179 4.7353 4.7353 5.1184 5.1184 7.2878 7.2878 7.3627 7.3627 7.8308 7.8308 8.0482 8.0482 8.3868 8.3868 10.5814 10.5814 11.0185 11.0185 k =-0.0331 0.0697 0.0772 ( 3765 PWs) bands (ev): -19.8439 -19.8439 -6.4726 -6.4726 -4.5890 -4.5890 -4.3391 -4.3391 -2.4630 -2.4630 0.8657 0.8657 3.5008 3.5008 4.8248 4.8248 5.1049 5.1049 7.2913 7.2913 7.4044 7.4044 7.8468 7.8468 7.9981 7.9981 8.3167 8.3167 10.5897 10.5897 10.9676 10.9676 k =-0.0265 0.0558 0.0618 ( 3755 PWs) bands (ev): -19.8444 -19.8444 -6.4712 -6.4712 -4.5879 -4.5879 -4.3337 -4.3337 -2.4783 -2.4783 0.8725 0.8725 3.4866 3.4866 4.9059 4.9059 5.0940 5.0940 7.2220 7.2220 7.5127 7.5127 7.8569 7.8569 7.9665 7.9665 8.2449 8.2449 10.5977 10.5977 10.9225 10.9225 k =-0.0199 0.0418 0.0463 ( 3759 PWs) bands (ev): -19.8448 -19.8448 -6.4702 -6.4702 -4.5872 -4.5872 -4.3294 -4.3294 -2.4903 -2.4903 0.8776 0.8776 3.4754 3.4754 4.9752 4.9752 5.0854 5.0854 7.1575 7.1575 7.6163 7.6163 7.8616 7.8616 7.9501 7.9501 8.1707 8.1707 10.6046 10.6046 10.8851 10.8851 k =-0.0132 0.0279 0.0309 ( 3759 PWs) bands (ev): -19.8450 -19.8450 -6.4694 -6.4694 -4.5867 -4.5867 -4.3261 -4.3261 -2.4989 -2.4989 0.8812 0.8812 3.4673 3.4673 5.0287 5.0287 5.0793 5.0793 7.1053 7.1053 7.7117 7.7117 7.8649 7.8649 7.9439 7.9439 8.0939 8.0939 10.6100 10.6100 10.8571 10.8571 k =-0.0066 0.0139 0.0154 ( 3763 PWs) bands (ev): -19.8452 -19.8452 -6.4690 -6.4690 -4.5864 -4.5864 -4.3241 -4.3241 -2.5041 -2.5041 0.8834 0.8834 3.4625 3.4625 5.0626 5.0626 5.0758 5.0758 7.0712 7.0712 7.7868 7.7868 7.8809 7.8809 7.9424 7.9424 8.0150 8.0150 10.6134 10.6134 10.8397 10.8397 k = 0.0000 0.0000 0.0000 ( 3765 PWs) bands (ev): -19.8452 -19.8452 -6.4688 -6.4688 -4.5863 -4.5863 -4.3235 -4.3235 -2.5058 -2.5058 0.8841 0.8841 3.4608 3.4608 5.0731 5.0731 5.0757 5.0757 7.0594 7.0594 7.8121 7.8121 7.9317 7.9317 7.9419 7.9419 7.9431 7.9431 10.6146 10.6146 10.8338 10.8338 k = 0.0000 0.0000 0.0000 ( 3765 PWs) bands (ev): -19.8452 -19.8452 -6.4688 -6.4688 -4.5863 -4.5863 -4.3235 -4.3235 -2.5058 -2.5058 0.8841 0.8841 3.4608 3.4608 5.0731 5.0731 5.0757 5.0757 7.0594 7.0594 7.8121 7.8121 7.9317 7.9317 7.9419 7.9419 7.9431 7.9431 10.6146 10.6146 10.8338 10.8338 k = 0.0200 0.0095 0.0000 ( 3757 PWs) bands (ev): -19.8452 -19.8452 -6.4689 -6.4689 -4.5868 -4.5868 -4.3235 -4.3235 -2.5039 -2.5039 0.8796 0.8796 3.4675 3.4675 5.0737 5.0737 5.0764 5.0764 7.0551 7.0551 7.8100 7.8100 7.9385 7.9385 7.9387 7.9387 7.9420 7.9420 10.5708 10.5708 10.8565 10.8565 k = 0.0400 0.0190 0.0000 ( 3757 PWs) bands (ev): -19.8452 -19.8452 -6.4692 -6.4692 -4.5883 -4.5883 -4.3235 -4.3235 -2.4982 -2.4982 0.8663 0.8663 3.4872 3.4872 5.0755 5.0755 5.0784 5.0784 7.0427 7.0427 7.8037 7.8037 7.9295 7.9295 7.9383 7.9383 7.9591 7.9591 10.4668 10.4668 10.9021 10.9021 k = 0.0600 0.0285 0.0000 ( 3757 PWs) bands (ev): -19.8452 -19.8452 -6.4696 -6.4696 -4.5907 -4.5907 -4.3235 -4.3235 -2.4887 -2.4887 0.8447 0.8447 3.5197 3.5197 5.0785 5.0785 5.0818 5.0818 7.0233 7.0233 7.7925 7.7925 7.9153 7.9153 7.9325 7.9325 7.9919 7.9919 10.3304 10.3304 10.9544 10.9544 k = 0.0800 0.0380 0.0000 ( 3753 PWs) bands (ev): -19.8452 -19.8452 -6.4703 -6.4703 -4.5941 -4.5941 -4.3236 -4.3236 -2.4757 -2.4757 0.8153 0.8153 3.5643 3.5643 5.0826 5.0826 5.0865 5.0865 6.9983 6.9983 7.7758 7.7758 7.8975 7.8975 7.9245 7.9245 8.0355 8.0355 10.1740 10.1740 11.0122 11.0122 k = 0.1000 0.0475 0.0000 ( 3745 PWs) bands (ev): -19.8452 -19.8452 -6.4710 -6.4710 -4.5982 -4.5982 -4.3237 -4.3237 -2.4591 -2.4591 0.7790 0.7790 3.6202 3.6202 5.0878 5.0878 5.0923 5.0923 6.9693 6.9693 7.7525 7.7525 7.8780 7.8780 7.9144 7.9144 8.0885 8.0885 10.0046 10.0046 11.0764 11.0764 k = 0.1200 0.0570 0.0000 ( 3745 PWs) bands (ev): -19.8452 -19.8452 -6.4720 -6.4720 -4.6031 -4.6031 -4.3238 -4.3238 -2.4393 -2.4393 0.7368 0.7368 3.6865 3.6865 5.0940 5.0940 5.0994 5.0994 6.9376 6.9376 7.7223 7.7223 7.8583 7.8583 7.9022 7.9022 8.1494 8.1494 9.8269 9.8269 11.1477 11.1477 k = 0.1400 0.0665 0.0000 ( 3769 PWs) bands (ev): -19.8452 -19.8452 -6.4731 -6.4731 -4.6086 -4.6086 -4.3239 -4.3239 -2.4164 -2.4164 0.6895 0.6895 3.7624 3.7624 5.1012 5.1012 5.1076 5.1076 6.9045 6.9045 7.6854 7.6854 7.8390 7.8390 7.8883 7.8883 8.2172 8.2172 9.6441 9.6441 11.2256 11.2256 k = 0.1600 0.0760 0.0000 ( 3777 PWs) bands (ev): -19.8452 -19.8452 -6.4742 -6.4742 -4.6147 -4.6147 -4.3240 -4.3240 -2.3907 -2.3907 0.6382 0.6382 3.8470 3.8470 5.1092 5.1092 5.1167 5.1167 6.8707 6.8707 7.6429 7.6429 7.8203 7.8203 7.8726 7.8726 8.2908 8.2908 9.4585 9.4585 11.3094 11.3094 k = 0.1800 0.0855 0.0000 ( 3769 PWs) bands (ev): -19.8452 -19.8452 -6.4755 -6.4755 -4.6211 -4.6211 -4.3242 -4.3242 -2.3624 -2.3624 0.5838 0.5838 3.9395 3.9395 5.1180 5.1180 5.1267 5.1267 6.8371 6.8371 7.5958 7.5958 7.8019 7.8019 7.8555 7.8555 8.3695 8.3695 9.2717 9.2717 11.3981 11.3981 k = 0.2000 0.0950 0.0000 ( 3769 PWs) bands (ev): -19.8451 -19.8451 -6.4769 -6.4769 -4.6278 -4.6278 -4.3243 -4.3243 -2.3320 -2.3320 0.5271 0.5271 4.0392 4.0392 5.1274 5.1274 5.1375 5.1375 6.8041 6.8041 7.5452 7.5452 7.7836 7.7836 7.8372 7.8372 8.4529 8.4529 9.0852 9.0852 11.4903 11.4903 k = 0.2200 0.1045 0.0000 ( 3757 PWs) bands (ev): -19.8451 -19.8451 -6.4783 -6.4783 -4.6347 -4.6347 -4.3244 -4.3244 -2.2997 -2.2997 0.4690 0.4690 4.1453 4.1453 5.1373 5.1373 5.1488 5.1488 6.7722 6.7722 7.4919 7.4919 7.7653 7.7653 7.8180 7.8180 8.5404 8.5404 8.9002 8.9002 11.5846 11.5846 k = 0.2400 0.1140 0.0000 ( 3741 PWs) bands (ev): -19.8451 -19.8451 -6.4798 -6.4798 -4.6417 -4.6417 -4.3246 -4.3246 -2.2659 -2.2659 0.4102 0.4102 4.2573 4.2573 5.1476 5.1476 5.1606 5.1606 6.7417 6.7417 7.4362 7.4362 7.7469 7.7469 7.7981 7.7981 8.6317 8.6317 8.7180 8.7180 11.6787 11.6787 k = 0.2600 0.1235 0.0000 ( 3737 PWs) bands (ev): -19.8451 -19.8451 -6.4813 -6.4813 -4.6486 -4.6486 -4.3248 -4.3248 -2.2311 -2.2311 0.3514 0.3514 4.3748 4.3748 5.1581 5.1581 5.1727 5.1727 6.7128 6.7128 7.3781 7.3781 7.7287 7.7287 7.7778 7.7778 8.5398 8.5398 8.7265 8.7265 11.6730 11.6730 k = 0.2800 0.1330 0.0000 ( 3729 PWs) bands (ev): -19.8451 -19.8451 -6.4827 -6.4827 -4.6553 -4.6553 -4.3249 -4.3249 -2.1957 -2.1957 0.2935 0.2935 4.4971 4.4971 5.1687 5.1687 5.1848 5.1848 6.6858 6.6858 7.3171 7.3171 7.7107 7.7107 7.7574 7.7574 8.3674 8.3674 8.8245 8.8245 11.5420 11.5420 k = 0.3000 0.1425 0.0000 ( 3729 PWs) bands (ev): -19.8451 -19.8451 -6.4841 -6.4841 -4.6617 -4.6617 -4.3250 -4.3250 -2.1602 -2.1602 0.2370 0.2370 4.6240 4.6240 5.1792 5.1792 5.1968 5.1968 6.6608 6.6608 7.2520 7.2520 7.6931 7.6931 7.7374 7.7374 8.2028 8.2028 8.9257 8.9257 11.4092 11.4092 k = 0.3200 0.1520 0.0000 ( 3745 PWs) bands (ev): -19.8451 -19.8451 -6.4855 -6.4855 -4.6678 -4.6678 -4.3252 -4.3252 -2.1252 -2.1252 0.1828 0.1828 4.7550 4.7550 5.1895 5.1895 5.2085 5.2085 6.6379 6.6379 7.1810 7.1810 7.6762 7.6762 7.7179 7.7179 8.0486 8.0486 9.0298 9.0298 11.2753 11.2753 k = 0.3400 0.1614 0.0000 ( 3741 PWs) bands (ev): -19.8450 -19.8450 -6.4868 -6.4868 -4.6735 -4.6735 -4.3253 -4.3253 -2.0913 -2.0913 0.1314 0.1314 4.8897 4.8897 5.1994 5.1994 5.2197 5.2197 6.6172 6.6172 7.1017 7.1017 7.6602 7.6602 7.6993 7.6993 7.9080 7.9080 9.1366 9.1366 11.1411 11.1411 k = 0.3600 0.1709 0.0000 ( 3749 PWs) bands (ev): -19.8450 -19.8450 -6.4880 -6.4880 -4.6787 -4.6787 -4.3254 -4.3254 -2.0590 -2.0590 0.0836 0.0836 5.0275 5.0275 5.2090 5.2090 5.2302 5.2302 6.5987 6.5987 7.0112 7.0112 7.6451 7.6451 7.6821 7.6821 7.7847 7.7847 9.2460 9.2460 11.0068 11.0068 k = 0.3800 0.1804 0.0000 ( 3769 PWs) bands (ev): -19.8450 -19.8450 -6.4891 -6.4891 -4.6833 -4.6833 -4.3256 -4.3256 -2.0291 -2.0291 0.0401 0.0401 5.1654 5.1654 5.2209 5.2209 5.2398 5.2398 6.5827 6.5827 6.9074 6.9074 7.6309 7.6309 7.6664 7.6664 7.6817 7.6817 9.3579 9.3579 10.8730 10.8730 k = 0.4000 0.1899 0.0000 ( 3765 PWs) bands (ev): -19.8450 -19.8450 -6.4900 -6.4900 -4.6872 -4.6872 -4.3257 -4.3257 -2.0023 -2.0023 0.0017 0.0017 5.2203 5.2203 5.2482 5.2482 5.3177 5.3177 6.5690 6.5690 6.7900 6.7900 7.5946 7.5946 7.6230 7.6230 7.6525 7.6525 9.4720 9.4720 10.7400 10.7400 k = 0.4200 0.1994 0.0000 ( 3765 PWs) bands (ev): -19.8450 -19.8450 -6.4908 -6.4908 -4.6905 -4.6905 -4.3257 -4.3257 -1.9791 -1.9791 -0.0309 -0.0309 5.2281 5.2281 5.2554 5.2554 5.4628 5.4628 6.5578 6.5578 6.6606 6.6606 7.5327 7.5327 7.6113 7.6113 7.6408 7.6408 9.5881 9.5881 10.6083 10.6083 k = 0.4400 0.2089 0.0000 ( 3758 PWs) bands (ev): -19.8450 -19.8450 -6.4914 -6.4914 -4.6932 -4.6932 -4.3258 -4.3258 -1.9603 -1.9603 -0.0571 -0.0571 5.2335 5.2335 5.2611 5.2611 5.6110 5.6110 6.5222 6.5222 6.5490 6.5490 7.4868 7.4868 7.6031 7.6031 7.6315 7.6315 9.7058 9.7058 10.4784 10.4784 k = 0.4600 0.2184 0.0000 ( 3758 PWs) bands (ev): -19.8450 -19.8450 -6.4919 -6.4919 -4.6950 -4.6950 -4.3258 -4.3258 -1.9464 -1.9464 -0.0763 -0.0763 5.2372 5.2372 5.2653 5.2653 5.7601 5.7601 6.3783 6.3783 6.5428 6.5428 7.4557 7.4557 7.5972 7.5972 7.6246 7.6246 9.8238 9.8238 10.3515 10.3515 k = 0.4800 0.2279 0.0000 ( 3762 PWs) bands (ev): -19.8450 -19.8450 -6.4922 -6.4922 -4.6962 -4.6962 -4.3259 -4.3259 -1.9379 -1.9379 -0.0880 -0.0880 5.2395 5.2395 5.2679 5.2679 5.9068 5.9068 6.2339 6.2339 6.5390 6.5390 7.4378 7.4378 7.5937 7.5937 7.6205 7.6205 9.9376 9.9376 10.2324 10.2324 k = 0.5000 0.2374 0.0000 ( 3762 PWs) bands (ev): -19.8450 -19.8450 -6.4923 -6.4923 -4.6966 -4.6966 -4.3259 -4.3259 -1.9350 -1.9350 -0.0919 -0.0919 5.2402 5.2402 5.2687 5.2687 6.0109 6.0109 6.1304 6.1304 6.5377 6.5377 7.4319 7.4319 7.5925 7.5925 7.6191 7.6191 10.0084 10.0084 10.1599 10.1599 k = 0.5000 0.2374 0.0000 ( 3762 PWs) bands (ev): -19.8450 -19.8450 -6.4923 -6.4923 -4.6966 -4.6966 -4.3259 -4.3259 -1.9350 -1.9350 -0.0919 -0.0919 5.2402 5.2402 5.2687 5.2687 6.0109 6.0109 6.1304 6.1304 6.5377 6.5377 7.4319 7.4319 7.5925 7.5925 7.6191 7.6191 10.0084 10.0084 10.1599 10.1599 k = 0.4933 0.2516 0.0157 ( 3760 PWs) bands (ev): -19.8449 -19.8449 -6.4924 -6.4924 -4.6965 -4.6965 -4.3265 -4.3265 -1.9341 -1.9341 -0.0906 -0.0906 5.2244 5.2244 5.2617 5.2617 6.0182 6.0182 6.1269 6.1269 6.5522 6.5522 7.4393 7.4393 7.5909 7.5909 7.6177 7.6177 10.0168 10.0168 10.1597 10.1597 k = 0.4866 0.2657 0.0313 ( 3748 PWs) bands (ev): -19.8448 -19.8448 -6.4927 -6.4927 -4.6964 -4.6964 -4.3283 -4.3283 -1.9316 -1.9316 -0.0865 -0.0865 5.1628 5.1628 5.2600 5.2600 6.0363 6.0363 6.1162 6.1162 6.5933 6.5933 7.4617 7.4617 7.5845 7.5845 7.6153 7.6153 10.0416 10.0416 10.1591 10.1591 k = 0.4798 0.2799 0.0470 ( 3756 PWs) bands (ev): -19.8445 -19.8445 -6.4933 -6.4933 -4.6961 -4.6961 -4.3313 -4.3313 -1.9273 -1.9273 -0.0797 -0.0797 5.0671 5.0671 5.2635 5.2635 6.0589 6.0589 6.0988 6.0988 6.6543 6.6543 7.5004 7.5004 7.5715 7.5715 7.6150 7.6150 10.0812 10.0812 10.1574 10.1574 k = 0.4731 0.2940 0.0627 ( 3756 PWs) bands (ev): -19.8441 -19.8441 -6.4940 -6.4940 -4.6958 -4.6958 -4.3354 -4.3354 -1.9213 -1.9213 -0.0704 -0.0704 4.9506 4.9506 5.2695 5.2695 6.0689 6.0689 6.0878 6.0878 6.7265 6.7265 7.5473 7.5473 7.5626 7.5626 7.6174 7.6174 10.1329 10.1329 10.1538 10.1538 k = 0.4664 0.3082 0.0784 ( 3764 PWs) bands (ev): -19.8436 -19.8436 -6.4951 -6.4951 -4.6955 -4.6955 -4.3405 -4.3405 -1.9136 -1.9136 -0.0586 -0.0586 4.8215 4.8215 5.2775 5.2775 6.0384 6.0384 6.1100 6.1100 6.8014 6.8014 7.5287 7.5287 7.6190 7.6190 7.6380 7.6380 10.1463 10.1463 10.1937 10.1937 k = 0.4597 0.3224 0.0940 ( 3772 PWs) bands (ev): -19.8431 -19.8431 -6.4963 -6.4963 -4.6952 -4.6952 -4.3464 -4.3464 -1.9041 -1.9041 -0.0445 -0.0445 4.6849 4.6849 5.2873 5.2873 5.9985 5.9985 6.1347 6.1347 6.8733 6.8733 7.5051 7.5051 7.6256 7.6256 7.7337 7.7337 10.1340 10.1340 10.2586 10.2586 k = 0.4529 0.3365 0.1097 ( 3776 PWs) bands (ev): -19.8424 -19.8424 -6.4978 -6.4978 -4.6949 -4.6949 -4.3531 -4.3531 -1.8929 -1.8929 -0.0282 -0.0282 4.5442 4.5442 5.2990 5.2990 5.9511 5.9511 6.1605 6.1605 6.9393 6.9393 7.4817 7.4817 7.6317 7.6317 7.8502 7.8502 10.1146 10.1146 10.3221 10.3221 k = 0.4462 0.3507 0.1254 ( 3774 PWs) bands (ev): -19.8416 -19.8416 -6.4995 -6.4995 -4.6949 -4.6949 -4.3604 -4.3604 -1.8799 -1.8799 -0.0100 -0.0100 4.4016 4.4016 5.3125 5.3125 5.8967 5.8967 6.1875 6.1875 6.9990 6.9990 7.4600 7.4600 7.6384 7.6384 7.9836 7.9836 10.0863 10.0863 10.3775 10.3775 k = 0.4395 0.3648 0.1410 ( 3780 PWs) bands (ev): -19.8408 -19.8408 -6.5015 -6.5015 -4.6950 -4.6950 -4.3681 -4.3681 -1.8652 -1.8652 0.0098 0.0098 4.2588 4.2588 5.3277 5.3277 5.8358 5.8358 6.2160 6.2160 7.0536 7.0536 7.4410 7.4410 7.6456 7.6456 8.1307 8.1307 10.0478 10.0478 10.4173 10.4173 k = 0.4328 0.3790 0.1567 ( 3784 PWs) bands (ev): -19.8399 -19.8399 -6.5036 -6.5036 -4.6955 -4.6955 -4.3759 -4.3759 -1.8486 -1.8486 0.0310 0.0310 4.1169 4.1169 5.3446 5.3446 5.7690 5.7690 6.2460 6.2460 7.1046 7.1046 7.4254 7.4254 7.6529 7.6529 8.2884 8.2884 9.9985 9.9985 10.4354 10.4354 k = 0.4261 0.3931 0.1724 ( 3772 PWs) bands (ev): -19.8389 -19.8389 -6.5061 -6.5061 -4.6963 -4.6963 -4.3838 -4.3838 -1.8302 -1.8302 0.0532 0.0532 3.9770 3.9770 5.3633 5.3633 5.6969 5.6969 6.2773 6.2773 7.1534 7.1534 7.4135 7.4135 7.6601 7.6601 8.4540 8.4540 9.9390 9.9390 10.4293 10.4293 k = 0.4193 0.4073 0.1880 ( 3768 PWs) bands (ev): -19.8378 -19.8378 -6.5087 -6.5087 -4.6977 -4.6977 -4.3914 -4.3914 -1.8100 -1.8100 0.0761 0.0761 3.8397 3.8397 5.3836 5.3836 5.6203 5.6203 6.3098 6.3098 7.2012 7.2012 7.4052 7.4052 7.6669 7.6669 8.6249 8.6249 9.8706 9.8706 10.4008 10.4008 k = 0.4126 0.4214 0.2037 ( 3768 PWs) bands (ev): -19.8367 -19.8367 -6.5116 -6.5116 -4.6996 -4.6996 -4.3987 -4.3987 -1.7880 -1.7880 0.0992 0.0992 3.7060 3.7060 5.4056 5.4056 5.5399 5.5399 6.3431 6.3431 7.2491 7.2491 7.4007 7.4007 7.6729 7.6729 8.7989 8.7989 9.7959 9.7959 10.3545 10.3545 k = 0.4059 0.4356 0.2194 ( 3764 PWs) bands (ev): -19.8355 -19.8355 -6.5148 -6.5148 -4.7021 -4.7021 -4.4053 -4.4053 -1.7641 -1.7641 0.1220 0.1220 3.5764 3.5764 5.4289 5.4289 5.4568 5.4568 6.3771 6.3771 7.2976 7.2976 7.3996 7.3996 7.6778 7.6778 8.9727 8.9727 9.7188 9.7188 10.2956 10.2956 k = 0.3992 0.4498 0.2351 ( 3764 PWs) bands (ev): -19.8343 -19.8343 -6.5181 -6.5181 -4.7054 -4.7054 -4.4112 -4.4112 -1.7383 -1.7383 0.1439 0.1439 3.4518 3.4518 5.3706 5.3706 5.4547 5.4547 6.4111 6.4111 7.3471 7.3471 7.4017 7.4017 7.6810 7.6810 9.1393 9.1393 9.6473 9.6473 10.2288 10.2288 k = 0.3925 0.4639 0.2507 ( 3764 PWs) bands (ev): -19.8331 -19.8331 -6.5216 -6.5216 -4.7094 -4.7094 -4.4163 -4.4163 -1.7106 -1.7106 0.1645 0.1645 3.3327 3.3327 5.2834 5.2834 5.4814 5.4814 6.4448 6.4448 7.3959 7.3959 7.4090 7.4090 7.6820 7.6820 9.2746 9.2746 9.6068 9.6068 10.1575 10.1575 k = 0.3857 0.4781 0.2664 ( 3770 PWs) bands (ev): -19.8318 -19.8318 -6.5253 -6.5253 -4.7140 -4.7140 -4.4205 -4.4205 -1.6810 -1.6810 0.1830 0.1830 3.2200 3.2200 5.1950 5.1950 5.5097 5.5097 6.4775 6.4775 7.4122 7.4122 7.4529 7.4529 7.6803 7.6803 9.3154 9.3154 9.6614 9.6614 10.0842 10.0842 k = 0.3790 0.4922 0.2821 ( 3770 PWs) bands (ev): -19.8305 -19.8305 -6.5292 -6.5292 -4.7194 -4.7194 -4.4236 -4.4236 -1.6495 -1.6495 0.1987 0.1987 3.1143 3.1143 5.1062 5.1062 5.5394 5.5394 6.5087 6.5087 7.4218 7.4218 7.5075 7.5075 7.6754 7.6754 9.2693 9.2693 9.8046 9.8046 10.0110 10.0110 k = 0.3723 0.5064 0.2977 ( 3766 PWs) bands (ev): -19.8292 -19.8292 -6.5332 -6.5332 -4.7253 -4.7253 -4.4258 -4.4258 -1.6160 -1.6160 0.2107 0.2107 3.0167 3.0167 5.0173 5.0173 5.5706 5.5706 6.5376 6.5376 7.4328 7.4328 7.5644 7.5644 7.6666 7.6666 9.1973 9.1973 9.9312 9.9312 9.9842 9.9842 k = 0.3656 0.5205 0.3134 ( 3758 PWs) bands (ev): -19.8279 -19.8279 -6.5373 -6.5373 -4.7317 -4.7317 -4.4271 -4.4271 -1.5805 -1.5805 0.2184 0.2184 2.9277 2.9277 4.9288 4.9288 5.6032 5.6032 6.5633 6.5633 7.4451 7.4451 7.6234 7.6234 7.6536 7.6536 9.1208 9.1208 9.8652 9.8652 10.1562 10.1562 k = 0.3588 0.5347 0.3291 ( 3760 PWs) bands (ev): -19.8267 -19.8267 -6.5415 -6.5415 -4.7385 -4.7385 -4.4276 -4.4276 -1.5431 -1.5431 0.2208 0.2208 2.8484 2.8484 4.8411 4.8411 5.6372 5.6372 6.5850 6.5850 7.4582 7.4582 7.6348 7.6348 7.6854 7.6854 9.0464 9.0464 9.7976 9.7976 10.1229 10.1229 k = 0.3521 0.5488 0.3447 ( 3760 PWs) bands (ev): -19.8254 -19.8254 -6.5457 -6.5457 -4.7456 -4.7456 -4.4272 -4.4272 -1.5038 -1.5038 0.2172 0.2172 2.7794 2.7794 4.7544 4.7544 5.6725 5.6725 6.6019 6.6019 7.4720 7.4720 7.6113 7.6113 7.7489 7.7489 8.9773 8.9773 9.7331 9.7331 10.0687 10.0687 k = 0.3454 0.5630 0.3604 ( 3766 PWs) bands (ev): -19.8242 -19.8242 -6.5499 -6.5499 -4.7528 -4.7528 -4.4263 -4.4263 -1.4624 -1.4624 0.2069 0.2069 2.7215 2.7215 4.6691 4.6691 5.7090 5.7090 6.6128 6.6128 7.4860 7.4860 7.5821 7.5821 7.8148 7.8148 8.9155 8.9155 9.6724 9.6724 10.0240 10.0240 k = 0.3387 0.5772 0.3761 ( 3766 PWs) bands (ev): -19.8230 -19.8230 -6.5541 -6.5541 -4.7599 -4.7599 -4.4247 -4.4247 -1.4191 -1.4191 0.1894 0.1894 2.6751 2.6751 4.5854 4.5854 5.7467 5.7467 6.6170 6.6170 7.4995 7.4995 7.5474 7.5474 7.8829 7.8829 8.8625 8.8625 9.6161 9.6161 9.9887 9.9887 k = 0.3320 0.5913 0.3918 ( 3766 PWs) bands (ev): -19.8219 -19.8219 -6.5582 -6.5582 -4.7669 -4.7669 -4.4228 -4.4228 -1.3738 -1.3738 0.1643 0.1643 2.6406 2.6406 4.5034 4.5034 5.7857 5.7857 6.6137 6.6137 7.5011 7.5011 7.5183 7.5183 7.9531 7.9531 8.8195 8.8195 9.5643 9.5643 9.9607 9.9607 k = 0.3252 0.6055 0.4074 ( 3762 PWs) bands (ev): -19.8208 -19.8208 -6.5621 -6.5621 -4.7737 -4.7737 -4.4205 -4.4205 -1.3266 -1.3266 0.1315 0.1315 2.6180 2.6180 4.4235 4.4235 5.8257 5.8257 6.6022 6.6022 7.4575 7.4575 7.5282 7.5282 8.0256 8.0256 8.7874 8.7874 9.5175 9.5175 9.9359 9.9359 k = 0.3185 0.6196 0.4231 ( 3758 PWs) bands (ev): -19.8198 -19.8198 -6.5659 -6.5659 -4.7801 -4.7801 -4.4180 -4.4180 -1.2774 -1.2774 0.0913 0.0913 2.6071 2.6071 4.3457 4.3457 5.8668 5.8668 6.5824 6.5824 7.4056 7.4056 7.5401 7.5401 8.1001 8.1001 8.7667 8.7667 9.4759 9.4759 9.9134 9.9134 k = 0.3118 0.6338 0.4388 ( 3770 PWs) bands (ev): -19.8188 -19.8188 -6.5695 -6.5695 -4.7861 -4.7861 -4.4154 -4.4154 -1.2262 -1.2262 0.0439 0.0439 2.6076 2.6076 4.2703 4.2703 5.9089 5.9089 6.5541 6.5541 7.3486 7.3486 7.5511 7.5511 8.1768 8.1768 8.7575 8.7575 9.4395 9.4395 9.8948 9.8948 k = 0.3051 0.6479 0.4544 ( 3766 PWs) bands (ev): -19.8180 -19.8180 -6.5729 -6.5729 -4.7915 -4.7915 -4.4127 -4.4127 -1.1732 -1.1732 -0.0101 -0.0101 2.6188 2.6188 4.1973 4.1973 5.9520 5.9520 6.5177 6.5177 7.2872 7.2872 7.5608 7.5608 8.2555 8.2555 8.7595 8.7595 9.4085 9.4085 9.8811 9.8811 k = 0.2983 0.6621 0.4701 ( 3770 PWs) bands (ev): -19.8172 -19.8172 -6.5759 -6.5759 -4.7965 -4.7965 -4.4100 -4.4100 -1.1183 -1.1183 -0.0699 -0.0699 2.6400 2.6400 4.1268 4.1268 5.9961 5.9961 6.4738 6.4738 7.2220 7.2220 7.5692 7.5692 8.3362 8.3362 8.7722 8.7722 9.3830 9.3830 9.8727 9.8727 k = 0.2916 0.6762 0.4858 ( 3776 PWs) bands (ev): -19.8165 -19.8165 -6.5786 -6.5786 -4.8007 -4.8007 -4.4074 -4.4074 -1.0616 -1.0616 -0.1349 -0.1349 2.6703 2.6703 4.0591 4.0591 6.0410 6.0410 6.4232 6.4232 7.1536 7.1536 7.5762 7.5762 8.4190 8.4190 8.7947 8.7947 9.3628 9.3628 9.8696 9.8696 k = 0.2849 0.6904 0.5014 ( 3778 PWs) bands (ev): -19.8159 -19.8159 -6.5809 -6.5809 -4.8044 -4.8044 -4.4050 -4.4050 -1.0032 -1.0032 -0.2042 -0.2042 2.7089 2.7089 3.9942 3.9942 6.0867 6.0867 6.3668 6.3668 7.0826 7.0826 7.5817 7.5817 8.5038 8.5038 8.8261 8.8261 9.3478 9.3478 9.8720 9.8720 k = 0.2782 0.7046 0.5171 ( 3770 PWs) bands (ev): -19.8154 -19.8154 -6.5829 -6.5829 -4.8073 -4.8073 -4.4027 -4.4027 -0.9431 -0.9431 -0.2771 -0.2771 2.7548 2.7548 3.9323 3.9323 6.1332 6.1332 6.3059 6.3059 7.0096 7.0096 7.5857 7.5857 8.5906 8.5906 8.8653 8.8653 9.3378 9.3378 9.8799 9.8799 k = 0.2782 0.7046 0.5171 ( 3770 PWs) bands (ev): -19.8154 -19.8154 -6.5829 -6.5829 -4.8073 -4.8073 -4.4027 -4.4027 -0.9431 -0.9431 -0.2771 -0.2771 2.7548 2.7548 3.9323 3.9323 6.1332 6.1332 6.3059 6.3059 7.0096 7.0096 7.5857 7.5857 8.5906 8.5906 8.8653 8.8653 9.3378 9.3378 9.8799 9.8799 k = 0.2583 0.7003 0.5218 ( 3770 PWs) bands (ev): -19.8153 -19.8153 -6.5834 -6.5834 -4.8080 -4.8080 -4.4021 -4.4021 -0.9249 -0.9249 -0.2997 -0.2997 2.7717 2.7717 3.9117 3.9117 6.1475 6.1475 6.2906 6.2906 6.9867 6.9867 7.5774 7.5774 8.6239 8.6239 8.8751 8.8751 9.3438 9.3438 9.8707 9.8707 k = 0.2384 0.6961 0.5265 ( 3770 PWs) bands (ev): -19.8151 -19.8151 -6.5838 -6.5838 -4.8086 -4.8086 -4.4014 -4.4014 -0.9068 -0.9068 -0.3228 -0.3228 2.7928 2.7928 3.8863 3.8863 6.1624 6.1624 6.2827 6.2827 6.9623 6.9623 7.5521 7.5521 8.6697 8.6697 8.8777 8.8777 9.3668 9.3668 9.8442 9.8442 k = 0.2186 0.6918 0.5312 ( 3767 PWs) bands (ev): -19.8150 -19.8150 -6.5842 -6.5842 -4.8092 -4.8092 -4.4007 -4.4007 -0.8888 -0.8888 -0.3463 -0.3463 2.8179 2.8179 3.8561 3.8561 6.1780 6.1780 6.2820 6.2820 6.9369 6.9369 7.5135 7.5135 8.7246 8.7246 8.8733 8.8733 9.4050 9.4050 9.8108 9.8108 k = 0.1987 0.6876 0.5359 ( 3766 PWs) bands (ev): -19.8149 -19.8149 -6.5846 -6.5846 -4.8097 -4.8097 -4.4000 -4.4000 -0.8709 -0.8709 -0.3700 -0.3700 2.8467 2.8467 3.8214 3.8214 6.1940 6.1940 6.2885 6.2885 6.9109 6.9109 7.4649 7.4649 8.7847 8.7847 8.8646 8.8646 9.4552 9.4552 9.7762 9.7762 k = 0.1788 0.6834 0.5406 ( 3765 PWs) bands (ev): -19.8148 -19.8148 -6.5849 -6.5849 -4.8101 -4.8101 -4.3993 -4.3993 -0.8530 -0.8530 -0.3937 -0.3937 2.8789 2.8789 3.7826 3.7826 6.2105 6.2105 6.3018 6.3018 6.8848 6.8848 7.4094 7.4094 8.8332 8.8332 8.8674 8.8674 9.5132 9.5132 9.7429 9.7429 k = 0.1590 0.6791 0.5453 ( 3761 PWs) bands (ev): -19.8148 -19.8148 -6.5852 -6.5852 -4.8104 -4.8104 -4.3986 -4.3986 -0.8353 -0.8353 -0.4172 -0.4172 2.9143 2.9143 3.7403 3.7403 6.2271 6.2271 6.3212 6.3212 6.8589 6.8589 7.3497 7.3497 8.8286 8.8286 8.9227 8.9227 9.5747 9.5747 9.7124 9.7124 k = 0.1391 0.6749 0.5500 ( 3761 PWs) bands (ev): -19.8147 -19.8147 -6.5854 -6.5854 -4.8107 -4.8107 -4.3980 -4.3980 -0.8179 -0.8179 -0.4402 -0.4402 2.9526 2.9526 3.6951 3.6951 6.2435 6.2435 6.3460 6.3460 6.8339 6.8339 7.2876 7.2876 8.8146 8.8146 8.9864 8.9864 9.6342 9.6342 9.6873 9.6873 k = 0.1192 0.6706 0.5547 ( 3764 PWs) bands (ev): -19.8146 -19.8146 -6.5856 -6.5856 -4.8109 -4.8109 -4.3974 -4.3974 -0.8008 -0.8008 -0.4624 -0.4624 2.9933 2.9933 3.6476 3.6476 6.2595 6.2595 6.3755 6.3755 6.8102 6.8102 7.2252 7.2252 8.8005 8.8005 9.0483 9.0483 9.6522 9.6522 9.7043 9.7043 k = 0.0994 0.6664 0.5594 ( 3761 PWs) bands (ev): -19.8146 -19.8146 -6.5858 -6.5858 -4.8111 -4.8111 -4.3969 -4.3969 -0.7843 -0.7843 -0.4835 -0.4835 3.0359 3.0359 3.5987 3.5987 6.2745 6.2745 6.4082 6.4082 6.7884 6.7884 7.1640 7.1640 8.7876 8.7876 9.1058 9.1058 9.6340 9.6340 9.7555 9.7555 k = 0.0795 0.6622 0.5641 ( 3757 PWs) bands (ev): -19.8145 -19.8145 -6.5859 -6.5859 -4.8113 -4.8113 -4.3965 -4.3965 -0.7689 -0.7689 -0.5028 -0.5028 3.0796 3.0796 3.5494 3.5494 6.2881 6.2881 6.4427 6.4427 6.7692 6.7692 7.1061 7.1061 8.7766 8.7766 9.1569 9.1569 9.6170 9.6170 9.8012 9.8012 k = 0.0596 0.6579 0.5687 ( 3755 PWs) bands (ev): -19.8145 -19.8145 -6.5860 -6.5860 -4.8114 -4.8114 -4.3961 -4.3961 -0.7551 -0.7551 -0.5198 -0.5198 3.1232 3.1232 3.5012 3.5012 6.2996 6.2996 6.4764 6.4764 6.7533 6.7533 7.0539 7.0539 8.7677 8.7677 9.1997 9.1997 9.6035 9.6035 9.8378 9.8378 k = 0.0397 0.6537 0.5734 ( 3756 PWs) bands (ev): -19.8145 -19.8145 -6.5861 -6.5861 -4.8115 -4.8115 -4.3959 -4.3959 -0.7439 -0.7439 -0.5333 -0.5333 3.1642 3.1642 3.4567 3.4567 6.3085 6.3085 6.5061 6.5061 6.7413 6.7413 7.0108 7.0108 8.7612 8.7612 9.2321 9.2321 9.5937 9.5937 9.8642 9.8642 k = 0.0199 0.6494 0.5781 ( 3756 PWs) bands (ev): -19.8145 -19.8145 -6.5861 -6.5861 -4.8115 -4.8115 -4.3957 -4.3957 -0.7364 -0.7364 -0.5422 -0.5422 3.1971 3.1971 3.4218 3.4218 6.3141 6.3141 6.5272 6.5272 6.7340 6.7340 6.9817 6.9817 8.7573 8.7573 9.2524 9.2524 9.5878 9.5878 9.8800 9.8800 k = 0.0000 0.6452 0.5828 ( 3758 PWs) bands (ev): -19.8145 -19.8145 -6.5861 -6.5861 -4.8115 -4.8115 -4.3957 -4.3957 -0.7337 -0.7337 -0.5453 -0.5453 3.2107 3.2107 3.4074 3.4074 6.3160 6.3160 6.5349 6.5349 6.7315 6.7315 6.9712 6.9712 8.7560 8.7560 9.2593 9.2593 9.5858 9.5858 9.8852 9.8852 k = 0.0000 0.6452 0.5828 ( 3758 PWs) bands (ev): -19.8145 -19.8145 -6.5861 -6.5861 -4.8115 -4.8115 -4.3957 -4.3957 -0.7337 -0.7337 -0.5453 -0.5453 3.2107 3.2107 3.4074 3.4074 6.3160 6.3160 6.5349 6.5349 6.7315 6.7315 6.9712 6.9712 8.7560 8.7560 9.2593 9.2593 9.5858 9.5858 9.8852 9.8852 k = 0.0066 0.6313 0.5982 ( 3758 PWs) bands (ev): -19.8144 -19.8144 -6.5862 -6.5862 -4.8113 -4.8113 -4.3963 -4.3963 -0.7325 -0.7325 -0.5446 -0.5446 3.2116 3.2116 3.4059 3.4059 6.3092 6.3092 6.5312 6.5312 6.7092 6.7092 6.9806 6.9806 8.7729 8.7729 9.2680 9.2680 9.5911 9.5911 9.8879 9.8879 k = 0.0132 0.6175 0.6135 ( 3754 PWs) bands (ev): -19.8143 -19.8143 -6.5863 -6.5863 -4.8108 -4.8108 -4.3980 -4.3980 -0.7287 -0.7287 -0.5423 -0.5423 3.2141 3.2141 3.4012 3.4012 6.2893 6.2893 6.5198 6.5198 6.6504 6.6504 7.0021 7.0021 8.8223 8.8223 9.2934 9.2934 9.6071 9.6071 9.8962 9.8962 k = 0.0197 0.6036 0.6288 ( 3754 PWs) bands (ev): -19.8140 -19.8140 -6.5865 -6.5865 -4.8098 -4.8098 -4.4010 -4.4010 -0.7225 -0.7225 -0.5386 -0.5386 3.2183 3.2183 3.3934 3.3934 6.2572 6.2572 6.5003 6.5003 6.5684 6.5684 7.0270 7.0270 8.9002 8.9002 9.3337 9.3337 9.6342 9.6342 9.9102 9.9102 k = 0.0263 0.5898 0.6442 ( 3750 PWs) bands (ev): -19.8137 -19.8137 -6.5868 -6.5868 -4.8084 -4.8084 -4.4050 -4.4050 -0.7138 -0.7138 -0.5334 -0.5334 3.2239 3.2239 3.3825 3.3825 6.2142 6.2142 6.4560 6.4560 6.4880 6.4880 7.0519 7.0519 9.0014 9.0014 9.3863 9.3863 9.6730 9.6730 9.9304 9.9304 k = 0.0329 0.5759 0.6595 ( 3750 PWs) bands (ev): -19.8132 -19.8132 -6.5871 -6.5871 -4.8067 -4.8067 -4.4102 -4.4102 -0.7025 -0.7025 -0.5267 -0.5267 3.2309 3.2309 3.3685 3.3685 6.1622 6.1622 6.3514 6.3514 6.4502 6.4502 7.0764 7.0764 9.1205 9.1205 9.4473 9.4473 9.7246 9.7246 9.9576 9.9576 k = 0.0395 0.5621 0.6749 ( 3750 PWs) bands (ev): -19.8127 -19.8127 -6.5876 -6.5876 -4.8046 -4.8046 -4.4163 -4.4163 -0.6889 -0.6889 -0.5185 -0.5185 3.2389 3.2389 3.3515 3.3515 6.1028 6.1028 6.2333 6.2333 6.4128 6.4128 7.1008 7.1008 9.2520 9.2520 9.5125 9.5125 9.7898 9.7898 9.9931 9.9931 k = 0.0461 0.5482 0.6902 ( 3752 PWs) bands (ev): -19.8121 -19.8121 -6.5882 -6.5882 -4.8022 -4.8022 -4.4234 -4.4234 -0.6728 -0.6728 -0.5089 -0.5089 3.2476 3.2476 3.3315 3.3315 6.0376 6.0376 6.1099 6.1099 6.3712 6.3712 7.1254 7.1254 9.3900 9.3900 9.5783 9.5783 9.8684 9.8684 10.0390 10.0390 k = 0.0526 0.5344 0.7055 ( 3754 PWs) bands (ev): -19.8114 -19.8114 -6.5888 -6.5888 -4.7995 -4.7995 -4.4314 -4.4314 -0.6542 -0.6542 -0.4979 -0.4979 3.2559 3.2559 3.3093 3.3093 5.9675 5.9675 5.9846 5.9846 6.3257 6.3257 7.1502 7.1502 9.5280 9.5280 9.6427 9.6427 9.9581 9.9581 10.0990 10.0990 k = 0.0592 0.5205 0.7209 ( 3754 PWs) bands (ev): -19.8107 -19.8107 -6.5895 -6.5895 -4.7966 -4.7966 -4.4401 -4.4401 -0.6333 -0.6333 -0.4855 -0.4855 3.2597 3.2597 3.2887 3.2887 5.8563 5.8563 5.8971 5.8971 6.2770 6.2770 7.1752 7.1752 9.6565 9.6565 9.7074 9.7074 10.0538 10.0538 10.1777 10.1777 k = 0.0658 0.5066 0.7362 ( 3754 PWs) bands (ev): -19.8098 -19.8098 -6.5904 -6.5904 -4.7934 -4.7934 -4.4494 -4.4494 -0.6099 -0.6099 -0.4718 -0.4718 3.2432 3.2432 3.2849 3.2849 5.7309 5.7309 5.8232 5.8232 6.2257 6.2257 7.1999 7.1999 9.7499 9.7499 9.7907 9.7907 10.1474 10.1474 10.2802 10.2802 k = 0.0724 0.4928 0.7515 ( 3752 PWs) bands (ev): -19.8089 -19.8089 -6.5913 -6.5913 -4.7901 -4.7901 -4.4593 -4.4593 -0.5843 -0.5843 -0.4567 -0.4567 3.2129 3.2129 3.2910 3.2910 5.6080 5.6080 5.7487 5.7487 6.1727 6.1727 7.2239 7.2239 9.8100 9.8100 9.8868 9.8868 10.2262 10.2262 10.2322 10.2322 k = 0.0789 0.4789 0.7669 ( 3752 PWs) bands (ev): -19.8079 -19.8079 -6.5924 -6.5924 -4.7866 -4.7866 -4.4696 -4.4696 -0.5563 -0.5563 -0.4403 -0.4403 3.1777 3.1777 3.2973 3.2973 5.4891 5.4891 5.6744 5.6744 6.1185 6.1185 7.2465 7.2465 9.8628 9.8628 9.9711 9.9711 10.1076 10.1076 10.2831 10.2831 k = 0.0855 0.4651 0.7822 ( 3748 PWs) bands (ev): -19.8069 -19.8069 -6.5936 -6.5936 -4.7830 -4.7830 -4.4802 -4.4802 -0.5261 -0.5261 -0.4227 -0.4227 3.1392 3.1392 3.3016 3.3016 5.3756 5.3756 5.6009 5.6009 6.0638 6.0638 7.2668 7.2668 9.9104 9.9104 9.9873 9.9873 10.0500 10.0500 10.3098 10.3098 k = 0.0921 0.4512 0.7976 ( 3752 PWs) bands (ev): -19.8058 -19.8058 -6.5949 -6.5949 -4.7794 -4.7794 -4.4909 -4.4909 -0.4937 -0.4937 -0.4040 -0.4040 3.0978 3.0978 3.3026 3.3026 5.2688 5.2688 5.5286 5.5286 6.0092 6.0092 7.2838 7.2838 9.8806 9.8806 9.9520 9.9520 10.1171 10.1171 10.3144 10.3144 k = 0.0987 0.4374 0.8129 ( 3750 PWs) bands (ev): -19.8047 -19.8047 -6.5963 -6.5963 -4.7758 -4.7758 -4.5017 -4.5017 -0.4591 -0.4591 -0.3840 -0.3840 3.0538 3.0538 3.2991 3.2991 5.1703 5.1703 5.4579 5.4579 5.9551 5.9551 7.2964 7.2964 9.7819 9.7819 9.9845 9.9845 10.1815 10.1815 10.3091 10.3091 k = 0.1053 0.4235 0.8282 ( 3746 PWs) bands (ev): -19.8036 -19.8036 -6.5978 -6.5978 -4.7724 -4.7724 -4.5123 -4.5123 -0.4224 -0.4224 -0.3630 -0.3630 3.0074 3.0074 3.2899 3.2899 5.0815 5.0815 5.3891 5.3891 5.9021 5.9021 7.3034 7.3034 9.6935 9.6935 10.0051 10.0051 10.2392 10.2392 10.3086 10.3086 k = 0.1118 0.4097 0.8436 ( 3744 PWs) bands (ev): -19.8024 -19.8024 -6.5994 -6.5994 -4.7692 -4.7692 -4.5226 -4.5226 -0.3838 -0.3838 -0.3410 -0.3410 2.9590 2.9590 3.2739 3.2739 5.0036 5.0036 5.3224 5.3224 5.8504 5.8504 7.3038 7.3038 9.6165 9.6165 10.0112 10.0112 10.2742 10.2742 10.3365 10.3365 k = 0.1184 0.3958 0.8589 ( 3742 PWs) bands (ev): -19.8012 -19.8012 -6.6010 -6.6010 -4.7662 -4.7662 -4.5326 -4.5326 -0.3436 -0.3436 -0.3177 -0.3177 2.9089 2.9089 3.2500 3.2500 4.9380 4.9380 5.2581 5.2581 5.8005 5.8005 7.2963 7.2963 9.5519 9.5519 10.0033 10.0033 10.2899 10.2899 10.3918 10.3918 k = 0.1250 0.3820 0.8742 ( 3748 PWs) bands (ev): -19.8000 -19.8000 -6.6028 -6.6028 -4.7636 -4.7636 -4.5419 -4.5419 -0.3035 -0.3035 -0.2917 -0.2917 2.8573 2.8573 3.2176 3.2176 4.8854 4.8854 5.1961 5.1961 5.7526 5.7526 7.2802 7.2802 9.5005 9.5005 9.9852 9.9852 10.3052 10.3052 10.4526 10.4526 k = 0.1316 0.3681 0.8896 ( 3742 PWs) bands (ev): -19.7988 -19.7988 -6.6047 -6.6047 -4.7615 -4.7615 -4.5506 -4.5506 -0.2729 -0.2729 -0.2537 -0.2537 2.8047 2.8047 3.1762 3.1762 4.8463 4.8463 5.1367 5.1367 5.7070 5.7070 7.2549 7.2549 9.4628 9.4628 9.9614 9.9614 10.3214 10.3214 10.5135 10.5135 k = 0.1382 0.3542 0.9049 ( 3748 PWs) bands (ev): -19.7976 -19.7976 -6.6066 -6.6066 -4.7599 -4.7599 -4.5586 -4.5586 -0.2473 -0.2473 -0.2086 -0.2086 2.7514 2.7514 3.1263 3.1263 4.8205 4.8205 5.0799 5.0799 5.6637 5.6637 7.2204 7.2204 9.4386 9.4386 9.9353 9.9353 10.3363 10.3363 10.5724 10.5724 k = 0.1447 0.3404 0.9203 ( 3748 PWs) bands (ev): -19.7965 -19.7965 -6.6086 -6.6086 -4.7588 -4.7588 -4.5656 -4.5656 -0.2219 -0.2219 -0.1615 -0.1615 2.6978 2.6978 3.0684 3.0684 4.8075 4.8075 5.0257 5.0257 5.6230 5.6230 7.1768 7.1768 9.4277 9.4277 9.9091 9.9091 10.3484 10.3484 10.6278 10.6278 k = 0.1513 0.3265 0.9356 ( 3740 PWs) bands (ev): -19.7953 -19.7953 -6.6106 -6.6106 -4.7584 -4.7584 -4.5716 -4.5716 -0.1963 -0.1963 -0.1128 -0.1128 2.6443 2.6443 3.0038 3.0038 4.8060 4.8060 4.9745 4.9745 5.5849 5.5849 7.1248 7.1248 9.4294 9.4294 9.8842 9.8842 10.3568 10.3568 10.6778 10.6778 k = 0.1579 0.3127 0.9509 ( 3738 PWs) bands (ev): -19.7942 -19.7942 -6.6126 -6.6126 -4.7587 -4.7587 -4.5767 -4.5767 -0.1708 -0.1708 -0.0631 -0.0631 2.5913 2.5913 2.9336 2.9336 4.8147 4.8147 4.9265 4.9265 5.5495 5.5495 7.0654 7.0654 9.4425 9.4425 9.8614 9.8614 10.3610 10.3610 10.7208 10.7208 k = 0.1645 0.2988 0.9663 ( 3738 PWs) bands (ev): -19.7931 -19.7931 -6.6146 -6.6146 -4.7595 -4.7595 -4.5807 -4.5807 -0.1454 -0.1454 -0.0124 -0.0124 2.5393 2.5393 2.8594 2.8594 4.8302 4.8302 4.8838 4.8838 5.5167 5.5167 6.9998 6.9998 9.4660 9.4660 9.8412 9.8412 10.3609 10.3609 10.7548 10.7548 k = 0.1711 0.2850 0.9816 ( 3744 PWs) bands (ev): -19.7921 -19.7921 -6.6166 -6.6166 -4.7609 -4.7609 -4.5839 -4.5839 -0.1203 -0.1203 0.0388 0.0388 2.4886 2.4886 2.7827 2.7827 4.8268 4.8268 4.8708 4.8708 5.4867 5.4867 6.9292 6.9292 9.4985 9.4985 9.8238 9.8238 10.3568 10.3568 10.7782 10.7782 k = 0.1776 0.2711 0.9969 ( 3740 PWs) bands (ev): -19.7911 -19.7911 -6.6185 -6.6185 -4.7627 -4.7627 -4.5861 -4.5861 -0.0957 -0.0957 0.0902 0.0902 2.4397 2.4397 2.7048 2.7048 4.7919 4.7919 4.8991 4.8991 5.4593 5.4593 6.8548 6.8548 9.5388 9.5388 9.8094 9.8094 10.3489 10.3489 10.7897 10.7897 k = 0.1842 0.2573 1.0123 ( 3740 PWs) bands (ev): -19.7902 -19.7902 -6.6204 -6.6204 -4.7649 -4.7649 -4.5877 -4.5877 -0.0719 -0.0719 0.1413 0.1413 2.3931 2.3931 2.6271 2.6271 4.7559 4.7559 4.9369 4.9369 5.4346 5.4346 6.7780 6.7780 9.5856 9.5856 9.7982 9.7982 10.3379 10.3379 10.7887 10.7887 k = 0.1908 0.2434 1.0276 ( 3742 PWs) bands (ev): -19.7893 -19.7893 -6.6221 -6.6221 -4.7673 -4.7673 -4.5886 -4.5886 -0.0492 -0.0492 0.1917 0.1917 2.3492 2.3492 2.5510 2.5510 4.7226 4.7226 4.9797 4.9797 5.4125 5.4125 6.6999 6.6999 9.6374 9.6374 9.7905 9.7905 10.3245 10.3245 10.7752 10.7752 k = 0.1974 0.2296 1.0430 ( 3732 PWs) bands (ev): -19.7886 -19.7886 -6.6238 -6.6238 -4.7698 -4.7698 -4.5891 -4.5891 -0.0278 -0.0278 0.2407 0.2407 2.3083 2.3083 2.4776 2.4776 4.6922 4.6922 5.0258 5.0258 5.3930 5.3930 6.6219 6.6219 9.6917 9.6917 9.7875 9.7875 10.3093 10.3093 10.7498 10.7498 k = 0.2039 0.2157 1.0583 ( 3730 PWs) bands (ev): -19.7879 -19.7879 -6.6253 -6.6253 -4.7723 -4.7723 -4.5891 -4.5891 -0.0079 -0.0079 0.2876 0.2876 2.2709 2.2709 2.4082 2.4082 4.6652 4.6652 5.0740 5.0740 5.3761 5.3761 6.5453 6.5453 9.7395 9.7395 9.7974 9.7974 10.2931 10.2931 10.7137 10.7137 k = 0.2105 0.2018 1.0736 ( 3730 PWs) bands (ev): -19.7872 -19.7872 -6.6266 -6.6266 -4.7747 -4.7747 -4.5890 -4.5890 0.0100 0.0100 0.3315 0.3315 2.2374 2.2374 2.3442 2.3442 4.6415 4.6415 5.1226 5.1226 5.3618 5.3618 6.4714 6.4714 9.7593 9.7593 9.8404 9.8404 10.2769 10.2769 10.6686 10.6686 k = 0.2171 0.1880 1.0890 ( 3728 PWs) bands (ev): -19.7867 -19.7867 -6.6278 -6.6278 -4.7768 -4.7768 -4.5887 -4.5887 0.0258 0.0258 0.3715 0.3715 2.2081 2.2081 2.2869 2.2869 4.6213 4.6213 5.1699 5.1699 5.3504 5.3504 6.4021 6.4021 9.7637 9.7637 9.9025 9.9025 10.2614 10.2614 10.6159 10.6159 k = 0.2237 0.1741 1.1043 ( 3730 PWs) bands (ev): -19.7863 -19.7863 -6.6288 -6.6288 -4.7787 -4.7787 -4.5883 -4.5883 0.0391 0.0391 0.4064 0.4064 2.1832 2.1832 2.2380 2.2380 4.6047 4.6047 5.2135 5.2135 5.3421 5.3421 6.3393 6.3393 9.7657 9.7657 9.9695 9.9695 10.2478 10.2478 10.5574 10.5574 k = 0.2303 0.1603 1.1196 ( 3734 PWs) bands (ev): -19.7859 -19.7859 -6.6296 -6.6296 -4.7802 -4.7802 -4.5879 -4.5879 0.0497 0.0497 0.4351 0.4351 2.1626 2.1626 2.1989 2.1989 4.5917 4.5917 5.2502 5.2502 5.3378 5.3378 6.2855 6.2855 9.7674 9.7674 10.0375 10.0375 10.2373 10.2373 10.4948 10.4948 k = 0.2368 0.1464 1.1350 ( 3736 PWs) bands (ev): -19.7857 -19.7857 -6.6302 -6.6302 -4.7813 -4.7813 -4.5876 -4.5876 0.0575 0.0575 0.4566 0.4566 2.1460 2.1460 2.1716 2.1716 4.5824 4.5824 5.2756 5.2756 5.3388 5.3388 6.2438 6.2438 9.7687 9.7687 10.1025 10.1025 10.2322 10.2322 10.4303 10.4303 k = 0.2434 0.1326 1.1503 ( 3748 PWs) bands (ev): -19.7855 -19.7855 -6.6305 -6.6305 -4.7820 -4.7820 -4.5875 -4.5875 0.0622 0.0622 0.4699 0.4699 2.1342 2.1342 2.1565 2.1565 4.5768 4.5768 5.2879 5.2879 5.3441 5.3441 6.2170 6.2170 9.7697 9.7697 10.1539 10.1539 10.2395 10.2395 10.3685 10.3685 k = 0.2500 0.1187 1.1657 ( 3748 PWs) bands (ev): -19.7855 -19.7855 -6.6306 -6.6306 -4.7822 -4.7822 -4.5874 -4.5874 0.0638 0.0638 0.4744 0.4744 2.1298 2.1298 2.1519 2.1519 4.5750 4.5750 5.2911 5.2911 5.3471 5.3471 6.2078 6.2078 9.7700 9.7700 10.1721 10.1721 10.2566 10.2566 10.3320 10.3320 k = 0.2500 0.1187 1.1657 ( 3748 PWs) bands (ev): -19.7855 -19.7855 -6.6306 -6.6306 -4.7822 -4.7822 -4.5874 -4.5874 0.0638 0.0638 0.4744 0.4744 2.1298 2.1298 2.1519 2.1519 4.5750 4.5750 5.2911 5.2911 5.3471 5.3471 6.2078 6.2078 9.7700 9.7700 10.1721 10.1721 10.2566 10.2566 10.3320 10.3320 k = 0.2679 0.1272 1.1563 ( 3744 PWs) bands (ev): -19.7855 -19.7855 -6.6306 -6.6306 -4.7822 -4.7822 -4.5874 -4.5874 0.0633 0.0633 0.4738 0.4738 2.1233 2.1233 2.1605 2.1605 4.5735 4.5735 5.2719 5.2719 5.3652 5.3652 6.2138 6.2138 9.7372 9.7372 10.1533 10.1533 10.2676 10.2676 10.3748 10.3748 k = 0.2857 0.1357 1.1469 ( 3740 PWs) bands (ev): -19.7855 -19.7855 -6.6305 -6.6305 -4.7820 -4.7820 -4.5874 -4.5874 0.0622 0.0622 0.4716 0.4716 2.1150 2.1150 2.1751 2.1751 4.5692 4.5692 5.2390 5.2390 5.3950 5.3950 6.2312 6.2312 9.6544 9.6544 10.1208 10.1208 10.2949 10.2949 10.4698 10.4698 k = 0.3036 0.1441 1.1375 ( 3734 PWs) bands (ev): -19.7856 -19.7856 -6.6304 -6.6304 -4.7818 -4.7818 -4.5875 -4.5875 0.0606 0.0606 0.4672 0.4672 2.1101 2.1101 2.1911 2.1911 4.5621 4.5621 5.2049 5.2049 5.4244 5.4244 6.2586 6.2586 9.5479 9.5479 10.0899 10.0899 10.3263 10.3263 10.5883 10.5883 k = 0.3214 0.1526 1.1281 ( 3730 PWs) bands (ev): -19.7856 -19.7856 -6.6303 -6.6303 -4.7815 -4.7815 -4.5876 -4.5876 0.0590 0.0590 0.4601 0.4601 2.1097 2.1097 2.2075 2.2075 4.5523 4.5523 5.1719 5.1719 5.4521 5.4521 6.2938 6.2938 9.4342 9.4342 10.0618 10.0618 10.3577 10.3577 10.7175 10.7175 k = 0.3393 0.1611 1.1187 ( 3738 PWs) bands (ev): -19.7857 -19.7857 -6.6301 -6.6301 -4.7811 -4.7811 -4.5878 -4.5878 0.0577 0.0577 0.4500 0.4500 2.1142 2.1142 2.2239 2.2239 4.5403 4.5403 5.1410 5.1410 5.4781 5.4781 6.3341 6.3341 9.3218 9.3218 10.0366 10.0366 10.3875 10.3875 10.8509 10.8509 k = 0.3571 0.1696 1.1093 ( 3732 PWs) bands (ev): -19.7858 -19.7858 -6.6299 -6.6299 -4.7806 -4.7806 -4.5879 -4.5879 0.0568 0.0568 0.4366 0.4366 2.1239 2.1239 2.2401 2.2401 4.5268 4.5268 5.1128 5.1128 5.5027 5.5027 6.3765 6.3765 9.2161 9.2161 10.0146 10.0146 10.4147 10.4147 10.9844 10.9844 k = 0.3750 0.1781 1.0999 ( 3734 PWs) bands (ev): -19.7859 -19.7859 -6.6296 -6.6296 -4.7801 -4.7801 -4.5882 -4.5882 0.0566 0.0566 0.4200 0.4200 2.1389 2.1389 2.2558 2.2558 4.5122 4.5122 5.0875 5.0875 5.5262 5.5262 6.4178 6.4178 9.1204 9.1204 9.9962 9.9962 10.4389 10.4389 11.1148 11.1148 k = 0.3929 0.1865 1.0906 ( 3729 PWs) bands (ev): -19.7861 -19.7861 -6.6293 -6.6293 -4.7794 -4.7794 -4.5885 -4.5885 0.0571 0.0571 0.4000 0.4000 2.1589 2.1589 2.2707 2.2707 4.4974 4.4974 5.0657 5.0657 5.5484 5.5484 6.4552 6.4552 9.0377 9.0377 9.9820 9.9820 10.4594 10.4594 11.2393 11.2393 k = 0.4107 0.1950 1.0812 ( 3729 PWs) bands (ev): -19.7862 -19.7862 -6.6289 -6.6289 -4.7786 -4.7786 -4.5888 -4.5888 0.0586 0.0586 0.3769 0.3769 2.1837 2.1837 2.2848 2.2848 4.4829 4.4829 5.0477 5.0477 5.5692 5.5692 6.4863 6.4863 8.9702 8.9702 9.9723 9.9723 10.4759 10.4759 11.3548 11.3548 k = 0.4286 0.2035 1.0718 ( 3725 PWs) bands (ev): -19.7864 -19.7864 -6.6285 -6.6285 -4.7778 -4.7778 -4.5891 -4.5891 0.0611 0.0611 0.3509 0.3509 2.2131 2.2131 2.2977 2.2977 4.4694 4.4694 5.0338 5.0338 5.5878 5.5878 6.5094 6.5094 8.9194 8.9194 9.9677 9.9677 10.4882 10.4882 11.4580 11.4580 k = 0.4464 0.2120 1.0624 ( 3725 PWs) bands (ev): -19.7866 -19.7866 -6.6281 -6.6281 -4.7768 -4.7768 -4.5895 -4.5895 0.0645 0.0645 0.3224 0.3224 2.2465 2.2465 2.3094 2.3094 4.4574 4.4574 5.0242 5.0242 5.6034 5.6034 6.5237 6.5237 8.8864 8.8864 9.9683 9.9683 10.4962 10.4962 11.5451 11.5451 k = 0.4643 0.2205 1.0530 ( 3720 PWs) bands (ev): -19.7868 -19.7868 -6.6276 -6.6276 -4.7758 -4.7758 -4.5900 -4.5900 0.0689 0.0689 0.2918 0.2918 2.2834 2.2834 2.3198 2.3198 4.4475 4.4475 5.0191 5.0191 5.6148 5.6148 6.5296 6.5296 8.8710 8.8710 9.9745 9.9745 10.4999 10.4999 11.6124 11.6124 k = 0.4821 0.2289 1.0436 ( 3723 PWs) bands (ev): -19.7871 -19.7871 -6.6271 -6.6271 -4.7747 -4.7747 -4.5905 -4.5905 0.0738 0.0738 0.2598 0.2598 2.3220 2.3220 2.3302 2.3302 4.4399 4.4399 5.0186 5.0186 5.6207 5.6207 6.5286 6.5286 8.8723 8.8723 9.9862 9.9862 10.4993 10.4993 11.6566 11.6566 k = 0.5000 0.2374 1.0342 ( 3730 PWs) bands (ev): -19.7873 -19.7873 -6.6265 -6.6265 -4.7735 -4.7735 -4.5910 -4.5910 0.0787 0.0787 0.2274 0.2274 2.3352 2.3352 2.3668 2.3668 4.4349 4.4349 5.0227 5.0227 5.6198 5.6198 6.5231 6.5231 8.8884 8.8884 10.0030 10.0030 10.4947 10.4947 11.6758 11.6758 k = 0.5000 0.2374 1.0342 ( 3730 PWs) bands (ev): -19.7873 -19.7873 -6.6265 -6.6265 -4.7735 -4.7735 -4.5910 -4.5910 0.0787 0.0787 0.2274 0.2274 2.3352 2.3352 2.3668 2.3668 4.4349 4.4349 5.0227 5.0227 5.6198 5.6198 6.5231 6.5231 8.8884 8.8884 10.0030 10.0030 10.4947 10.4947 11.6758 11.6758 k = 0.5000 0.2374 1.0122 ( 3730 PWs) bands (ev): -19.7879 -19.7879 -6.6251 -6.6251 -4.7703 -4.7703 -4.5923 -4.5923 0.0896 0.0896 0.1500 0.1500 2.3520 2.3520 2.4733 2.4733 4.4254 4.4254 5.0392 5.0392 5.6091 5.6091 6.5070 6.5070 8.9447 8.9447 10.0511 10.0511 10.4784 10.4784 11.6918 11.6918 k = 0.5000 0.2374 0.9902 ( 3736 PWs) bands (ev): -19.7887 -19.7887 -6.6234 -6.6234 -4.7666 -4.7666 -4.5937 -4.5937 0.0676 0.0676 0.1037 0.1037 2.3712 2.3712 2.5873 2.5873 4.4129 4.4129 5.0582 5.0582 5.6010 5.6010 6.4898 6.4898 9.0049 9.0049 10.1039 10.1039 10.4604 10.4604 11.7109 11.7109 k = 0.5000 0.2374 0.9682 ( 3726 PWs) bands (ev): -19.7895 -19.7895 -6.6215 -6.6215 -4.7624 -4.7624 -4.5954 -4.5954 -0.0146 -0.0146 0.1169 0.1169 2.3929 2.3929 2.7074 2.7074 4.3971 4.3971 5.0797 5.0797 5.5966 5.5966 6.4720 6.4720 9.0672 9.0672 10.1603 10.1603 10.4411 10.4411 11.7330 11.7330 k = 0.5000 0.2374 0.9462 ( 3736 PWs) bands (ev): -19.7904 -19.7904 -6.6193 -6.6193 -4.7577 -4.7577 -4.5972 -4.5972 -0.0983 -0.0983 0.1318 0.1318 2.4172 2.4172 2.8324 2.8324 4.3777 4.3777 5.1037 5.1037 5.5969 5.5969 6.4543 6.4543 9.1297 9.1297 10.2178 10.2178 10.4219 10.4219 11.7586 11.7586 k = 0.5000 0.2374 0.9242 ( 3734 PWs) bands (ev): -19.7915 -19.7915 -6.6170 -6.6170 -4.7524 -4.7524 -4.5991 -4.5991 -0.1822 -0.1822 0.1477 0.1477 2.4439 2.4439 2.9612 2.9612 4.3548 4.3548 5.1302 5.1302 5.6026 5.6026 6.4371 6.4371 9.1902 9.1902 10.2713 10.2713 10.4072 10.4072 11.7880 11.7880 k = 0.5000 0.2374 0.9022 ( 3742 PWs) bands (ev): -19.7925 -19.7925 -6.6145 -6.6145 -4.7467 -4.7467 -4.6012 -4.6012 -0.2657 -0.2657 0.1643 0.1643 2.4733 2.4733 3.0931 3.0931 4.3285 4.3285 5.1593 5.1593 5.6143 5.6143 6.4210 6.4210 9.2464 9.2464 10.3044 10.3044 10.4121 10.4121 11.8214 11.8214 k = 0.5000 0.2374 0.8802 ( 3730 PWs) bands (ev): -19.7937 -19.7937 -6.6118 -6.6118 -4.7405 -4.7405 -4.6035 -4.6035 -0.3484 -0.3484 0.1814 0.1814 2.5051 2.5051 3.2274 3.2274 4.2992 4.2992 5.1908 5.1908 5.6322 5.6322 6.4066 6.4066 9.2961 9.2961 10.3013 10.3013 10.4512 10.4512 11.8594 11.8594 k = 0.5000 0.2374 0.8582 ( 3744 PWs) bands (ev): -19.7950 -19.7950 -6.6089 -6.6089 -4.7339 -4.7339 -4.6058 -4.6058 -0.4298 -0.4298 0.1987 0.1987 2.5394 2.5394 3.3634 3.3634 4.2674 4.2674 5.2248 5.2248 5.6562 5.6562 6.3944 6.3944 9.3372 9.3372 10.2792 10.2792 10.5059 10.5059 11.9024 11.9024 k = 0.5000 0.2374 0.8362 ( 3742 PWs) bands (ev): -19.7963 -19.7963 -6.6058 -6.6058 -4.7267 -4.7267 -4.6082 -4.6082 -0.5097 -0.5097 0.2161 0.2161 2.5763 2.5763 3.5005 3.5005 4.2338 4.2338 5.2613 5.2613 5.6861 5.6861 6.3850 6.3850 9.3677 9.3677 10.2501 10.2501 10.5626 10.5626 11.9506 11.9506 k = 0.5000 0.2374 0.8142 ( 3746 PWs) bands (ev): -19.7977 -19.7977 -6.6025 -6.6025 -4.7191 -4.7191 -4.6106 -4.6106 -0.5879 -0.5879 0.2333 0.2333 2.6157 2.6157 3.6380 3.6380 4.1992 4.1992 5.3002 5.3002 5.7215 5.7215 6.3790 6.3790 9.3864 9.3864 10.2172 10.2172 10.6167 10.6167 12.0042 12.0042 k = 0.5000 0.2374 0.7922 ( 3754 PWs) bands (ev): -19.7991 -19.7991 -6.5991 -6.5991 -4.7111 -4.7111 -4.6131 -4.6131 -0.6642 -0.6642 0.2499 0.2499 2.6576 2.6576 3.7752 3.7752 4.1643 4.1643 5.3415 5.3415 5.7621 5.7621 6.3770 6.3770 9.3927 9.3927 10.1815 10.1815 10.6657 10.6657 12.0628 12.0628 k = 0.5000 0.2374 0.7702 ( 3756 PWs) bands (ev): -19.8006 -19.8006 -6.5955 -6.5955 -4.7027 -4.7027 -4.6155 -4.6155 -0.7384 -0.7384 0.2657 0.2657 2.7019 2.7019 3.9115 3.9115 4.1301 4.1301 5.3853 5.3853 5.8071 5.8071 6.3797 6.3797 9.3869 9.3869 10.1431 10.1431 10.7080 10.7080 12.1257 12.1257 k = 0.5000 0.2374 0.7482 ( 3764 PWs) bands (ev): -19.8022 -19.8022 -6.5918 -6.5918 -4.6941 -4.6941 -4.6177 -4.6177 -0.8106 -0.8106 0.2805 0.2805 2.7488 2.7488 4.0451 4.0451 4.0981 4.0981 5.4315 5.4315 5.8559 5.8559 6.3878 6.3878 9.3700 9.3700 10.1020 10.1020 10.7423 10.7423 12.1394 12.1394 k = 0.5000 0.2374 0.7262 ( 3760 PWs) bands (ev): -19.8038 -19.8038 -6.5880 -6.5880 -4.6853 -4.6853 -4.6196 -4.6196 -0.8805 -0.8805 0.2939 0.2939 2.7981 2.7981 4.0651 4.0651 4.1794 4.1794 5.4800 5.4800 5.9080 5.9080 6.4020 6.4020 9.3436 9.3436 10.0581 10.0581 10.7677 10.7677 11.9571 11.9571 k = 0.5000 0.2374 0.7042 ( 3764 PWs) bands (ev): -19.8054 -19.8054 -6.5841 -6.5841 -4.6767 -4.6767 -4.6210 -4.6210 -0.9481 -0.9481 0.3057 0.3057 2.8498 2.8498 4.0372 4.0372 4.3080 4.3080 5.5309 5.5309 5.9625 5.9625 6.4231 6.4231 9.3098 9.3098 10.0108 10.0108 10.7838 10.7838 11.7786 11.7786 k = 0.5000 0.2374 0.6822 ( 3760 PWs) bands (ev): -19.8071 -19.8071 -6.5801 -6.5801 -4.6688 -4.6688 -4.6213 -4.6213 -1.0134 -1.0134 0.3155 0.3155 2.9040 2.9040 4.0123 4.0123 4.4325 4.4325 5.5841 5.5841 6.0186 6.0186 6.4517 6.4517 9.2708 9.2708 9.9597 9.9597 10.7903 10.7903 11.6055 11.6055 k = 0.5000 0.2374 0.6602 ( 3756 PWs) bands (ev): -19.8088 -19.8088 -6.5759 -6.5759 -4.6623 -4.6623 -4.6197 -4.6197 -1.0764 -1.0764 0.3233 0.3233 2.9606 2.9606 3.9913 3.9913 4.5520 4.5520 5.6397 5.6397 6.0757 6.0757 6.4886 6.4886 9.2288 9.2288 9.9040 9.9040 10.7872 10.7872 11.4390 11.4390 k = 0.5000 0.2374 0.6381 ( 3764 PWs) bands (ev): -19.8105 -19.8105 -6.5718 -6.5718 -4.6580 -4.6580 -4.6155 -4.6155 -1.1369 -1.1369 0.3288 0.3288 3.0196 3.0196 3.9746 3.9746 4.6656 4.6656 5.6974 5.6974 6.1327 6.1327 6.5344 6.5344 9.1857 9.1857 9.8427 9.8427 10.7748 10.7748 11.2807 11.2807 k = 0.5000 0.2374 0.6161 ( 3762 PWs) bands (ev): -19.8123 -19.8123 -6.5676 -6.5676 -4.6562 -4.6562 -4.6084 -4.6084 -1.1951 -1.1951 0.3317 0.3317 3.0810 3.0810 3.9628 3.9628 4.7725 4.7725 5.7574 5.7574 6.1888 6.1888 6.5894 6.5894 9.1436 9.1436 9.7747 9.7747 10.7536 10.7536 11.1323 11.1323 k = 0.5000 0.2374 0.5941 ( 3766 PWs) bands (ev): -19.8140 -19.8140 -6.5633 -6.5633 -4.6563 -4.6563 -4.5991 -4.5991 -1.2508 -1.2508 0.3321 0.3321 3.1448 3.1448 3.9562 3.9562 4.8722 4.8722 5.8196 5.8196 6.2429 6.2429 6.6537 6.6537 9.1039 9.1039 9.6986 9.6986 10.7242 10.7242 10.9956 10.9956 k = 0.5000 0.2374 0.5721 ( 3770 PWs) bands (ev): -19.8158 -19.8158 -6.5591 -6.5591 -4.6576 -4.6576 -4.5882 -4.5882 -1.3041 -1.3041 0.3297 0.3297 3.2109 3.2109 3.9550 3.9550 4.9644 4.9644 5.8839 5.8839 6.2941 6.2941 6.7271 6.7271 9.0680 9.0680 9.6134 9.6134 10.6868 10.6868 10.8729 10.8729 k = 0.5000 0.2374 0.5501 ( 3766 PWs) bands (ev): -19.8175 -19.8175 -6.5548 -6.5548 -4.6595 -4.6595 -4.5763 -4.5763 -1.3550 -1.3550 0.3245 0.3245 3.2793 3.2793 3.9595 3.9595 5.0494 5.0494 5.9502 5.9502 6.3413 6.3413 6.8088 6.8088 9.0368 9.0368 9.5182 9.5182 10.6409 10.6409 10.7670 10.7670 k = 0.5000 0.2374 0.5281 ( 3758 PWs) bands (ev): -19.8193 -19.8193 -6.5506 -6.5506 -4.6617 -4.6617 -4.5637 -4.5637 -1.4036 -1.4036 0.3166 0.3166 3.3501 3.3501 3.9698 3.9698 5.1273 5.1273 6.0186 6.0186 6.3836 6.3836 6.8978 6.8978 9.0104 9.0104 9.4128 9.4128 10.5850 10.5850 10.6811 10.6811 k = 0.5000 0.2374 0.5061 ( 3754 PWs) bands (ev): -19.8210 -19.8210 -6.5464 -6.5464 -4.6642 -4.6642 -4.5506 -4.5506 -1.4497 -1.4497 0.3061 0.3061 3.4231 3.4231 3.9860 3.9860 5.1989 5.1989 6.0888 6.0888 6.4202 6.4202 6.9925 6.9925 8.9884 8.9884 9.2975 9.2975 10.5194 10.5194 10.6148 10.6148 k = 0.5000 0.2374 0.4841 ( 3752 PWs) bands (ev): -19.8228 -19.8228 -6.5423 -6.5423 -4.6667 -4.6667 -4.5373 -4.5373 -1.4936 -1.4936 0.2930 0.2930 3.4983 3.4983 4.0081 4.0081 5.2648 5.2648 6.1609 6.1609 6.4503 6.4503 7.0910 7.0910 8.9694 8.9694 9.1735 9.1735 10.4421 10.4421 10.5034 10.5034 k = 0.5000 0.2374 0.4621 ( 3764 PWs) bands (ev): -19.8245 -19.8245 -6.5383 -6.5383 -4.6693 -4.6693 -4.5236 -4.5236 -1.5351 -1.5351 0.2775 0.2775 3.5757 3.5757 4.0360 4.0360 5.3259 5.3259 6.2348 6.2348 6.4736 6.4736 7.1912 7.1912 8.9501 8.9501 9.0427 9.0427 10.3357 10.3357 10.4228 10.4228 k = 0.5000 0.2374 0.4401 ( 3768 PWs) bands (ev): -19.8261 -19.8261 -6.5343 -6.5343 -4.6718 -4.6718 -4.5099 -4.5099 -1.5743 -1.5743 0.2599 0.2599 3.6553 3.6553 4.0696 4.0696 5.3831 5.3831 6.3103 6.3103 6.4898 6.4898 7.2908 7.2908 8.8987 8.8987 8.9344 8.9344 10.2297 10.2297 10.3698 10.3698 k = 0.5000 0.2374 0.4181 ( 3770 PWs) bands (ev): -19.8278 -19.8278 -6.5305 -6.5305 -4.6742 -4.6742 -4.4960 -4.4960 -1.6113 -1.6113 0.2404 0.2404 3.7369 3.7369 4.1088 4.1088 5.4371 5.4371 6.3873 6.3873 6.4989 6.4989 7.3872 7.3872 8.7605 8.7605 8.8997 8.8997 10.1458 10.1458 10.3278 10.3278 k = 0.5000 0.2374 0.3961 ( 3766 PWs) bands (ev): -19.8293 -19.8293 -6.5268 -6.5268 -4.6766 -4.6766 -4.4822 -4.4822 -1.6461 -1.6461 0.2192 0.2192 3.8205 3.8205 4.1534 4.1534 5.4887 5.4887 6.4656 6.4656 6.5013 6.5013 7.4777 7.4777 8.6160 8.6160 8.8543 8.8543 10.0917 10.0917 10.2935 10.2935 k = 0.5000 0.2374 0.3741 ( 3758 PWs) bands (ev): -19.8309 -19.8309 -6.5232 -6.5232 -4.6788 -4.6788 -4.4685 -4.4685 -1.6787 -1.6787 0.1968 0.1968 3.9061 3.9061 4.2030 4.2030 5.5384 5.5384 6.4971 6.4971 6.5453 6.5453 7.5601 7.5601 8.4694 8.4694 8.7921 8.7921 10.0709 10.0709 10.2652 10.2652 k = 0.5000 0.2374 0.3521 ( 3762 PWs) bands (ev): -19.8324 -19.8324 -6.5198 -6.5198 -4.6810 -4.6810 -4.4550 -4.4550 -1.7091 -1.7091 0.1733 0.1733 3.9936 3.9936 4.2574 4.2574 5.5867 5.5867 6.4873 6.4873 6.6257 6.6257 7.6318 7.6318 8.3218 8.3218 8.7127 8.7127 10.0831 10.0831 10.2420 10.2420 k = 0.5000 0.2374 0.3301 ( 3756 PWs) bands (ev): -19.8338 -19.8338 -6.5166 -6.5166 -4.6830 -4.6830 -4.4417 -4.4417 -1.7375 -1.7375 0.1492 0.1492 4.0827 4.0827 4.3164 4.3164 5.6339 5.6339 6.4723 6.4723 6.7069 6.7069 7.6912 7.6912 8.1741 8.1741 8.6187 8.6187 10.1249 10.1249 10.2234 10.2234 k = 0.5000 0.2374 0.3081 ( 3764 PWs) bands (ev): -19.8351 -19.8351 -6.5135 -6.5135 -4.6848 -4.6848 -4.4288 -4.4288 -1.7638 -1.7638 0.1248 0.1248 4.1735 4.1735 4.3794 4.3794 5.6803 5.6803 6.4527 6.4527 6.7886 6.7886 7.7370 7.7370 8.0271 8.0271 8.5143 8.5143 10.1844 10.1844 10.2161 10.2161 k = 0.5000 0.2374 0.2861 ( 3768 PWs) bands (ev): -19.8364 -19.8364 -6.5107 -6.5107 -4.6865 -4.6865 -4.4163 -4.4163 -1.7880 -1.7880 0.1004 0.1004 4.2657 4.2657 4.4461 4.4461 5.7261 5.7261 6.4293 6.4293 6.8703 6.8703 7.7689 7.7689 7.8814 7.8814 8.4035 8.4035 10.1895 10.1895 10.2873 10.2873 k = 0.5000 0.2374 0.2641 ( 3760 PWs) bands (ev): -19.8376 -19.8376 -6.5080 -6.5080 -4.6881 -4.6881 -4.4042 -4.4042 -1.8103 -1.8103 0.0762 0.0762 4.3590 4.3590 4.5161 4.5161 5.7711 5.7711 6.4023 6.4023 6.9517 6.9517 7.7374 7.7374 7.7872 7.7872 8.2898 8.2898 10.1805 10.1805 10.3926 10.3926 k = 0.5000 0.2374 0.2421 ( 3778 PWs) bands (ev): -19.8388 -19.8388 -6.5055 -6.5055 -4.6895 -4.6895 -4.3928 -4.3928 -1.8307 -1.8307 0.0528 0.0528 4.4533 4.4533 4.5889 4.5889 5.8155 5.8155 6.3724 6.3724 7.0323 7.0323 7.5960 7.5960 7.7932 7.7932 8.1762 8.1762 10.1729 10.1729 10.5128 10.5128 k = 0.5000 0.2374 0.2201 ( 3778 PWs) bands (ev): -19.8398 -19.8398 -6.5032 -6.5032 -4.6908 -4.6908 -4.3820 -4.3820 -1.8491 -1.8491 0.0303 0.0303 4.5481 4.5481 4.6640 4.6640 5.8589 5.8589 6.3398 6.3398 7.1114 7.1114 7.4575 7.4575 7.7885 7.7885 8.0650 8.0650 10.1672 10.1672 10.6444 10.6444 k = 0.5000 0.2374 0.1980 ( 3776 PWs) bands (ev): -19.8408 -19.8408 -6.5011 -6.5011 -4.6920 -4.6920 -4.3720 -4.3720 -1.8657 -1.8657 0.0090 0.0090 4.6429 4.6429 4.7406 4.7406 5.9011 5.9011 6.3048 6.3048 7.1883 7.1883 7.3228 7.3228 7.7752 7.7752 7.9582 7.9582 10.1631 10.1631 10.5734 10.5734 k = 0.5000 0.2374 0.1760 ( 3778 PWs) bands (ev): -19.8416 -19.8416 -6.4993 -6.4993 -4.6930 -4.6930 -4.3628 -4.3628 -1.8804 -1.8804 -0.0108 -0.0108 4.7370 4.7370 4.8180 4.8180 5.9417 5.9417 6.2676 6.2676 7.1920 7.1920 7.2629 7.2629 7.7556 7.7556 7.8576 7.8576 10.1604 10.1604 10.4691 10.4691 k = 0.5000 0.2374 0.1540 ( 3772 PWs) bands (ev): -19.8424 -19.8424 -6.4976 -6.4976 -4.6938 -4.6938 -4.3544 -4.3544 -1.8933 -1.8933 -0.0289 -0.0289 4.8295 4.8295 4.8953 4.8953 5.9801 5.9801 6.2287 6.2287 7.0674 7.0674 7.3327 7.3327 7.7317 7.7317 7.7647 7.7647 10.1589 10.1589 10.3718 10.3718 k = 0.5000 0.2374 0.1320 ( 3772 PWs) bands (ev): -19.8431 -19.8431 -6.4962 -6.4962 -4.6946 -4.6946 -4.3471 -4.3471 -1.9045 -1.9045 -0.0450 -0.0450 4.9189 4.9189 4.9713 4.9713 6.0156 6.0156 6.1884 6.1884 6.9495 6.9495 7.3975 7.3975 7.6807 7.6807 7.7061 7.7061 10.1582 10.1582 10.2830 10.2830 k = 0.5000 0.2374 0.1100 ( 3764 PWs) bands (ev): -19.8437 -19.8437 -6.4950 -6.4950 -4.6952 -4.6952 -4.3407 -4.3407 -1.9138 -1.9138 -0.0590 -0.0590 5.0034 5.0034 5.0446 5.0446 6.0476 6.0476 6.1478 6.1478 6.8402 6.8402 7.4558 7.4558 7.6076 7.6076 7.6803 7.6803 10.1581 10.1581 10.2041 10.2041 k = 0.5000 0.2374 0.0880 ( 3756 PWs) bands (ev): -19.8441 -19.8441 -6.4940 -6.4940 -4.6957 -4.6957 -4.3354 -4.3354 -1.9215 -1.9215 -0.0707 -0.0707 5.0802 5.0802 5.1132 5.1132 6.0743 6.0743 6.1090 6.1090 6.7421 6.7421 7.5052 7.5052 7.5471 7.5471 7.6565 7.6565 10.1364 10.1364 10.1585 10.1585 k = 0.5000 0.2374 0.0660 ( 3754 PWs) bands (ev): -19.8445 -19.8445 -6.4932 -6.4932 -4.6961 -4.6961 -4.3313 -4.3313 -1.9274 -1.9274 -0.0799 -0.0799 5.1459 5.1459 5.1744 5.1744 6.0683 6.0683 6.1009 6.1009 6.6585 6.6585 7.4954 7.4954 7.5486 7.5486 7.6366 7.6366 10.0818 10.0818 10.1590 10.1590 k = 0.5000 0.2374 0.0440 ( 3754 PWs) bands (ev): -19.8448 -19.8448 -6.4927 -6.4927 -4.6964 -4.6964 -4.3283 -4.3283 -1.9316 -1.9316 -0.0866 -0.0866 5.1967 5.1967 5.2241 5.2241 6.0388 6.0388 6.1167 6.1167 6.5937 6.5937 7.4605 7.4605 7.5767 7.5767 7.6229 7.6229 10.0414 10.0414 10.1594 10.1594 k = 0.5000 0.2374 0.0220 ( 3762 PWs) bands (ev): -19.8449 -19.8449 -6.4924 -6.4924 -4.6965 -4.6965 -4.3265 -4.3265 -1.9341 -1.9341 -0.0906 -0.0906 5.2291 5.2291 5.2571 5.2571 6.0183 6.0183 6.1269 6.1269 6.5521 6.5521 7.4391 7.4391 7.5903 7.5903 7.6183 7.6183 10.0167 10.0167 10.1598 10.1598 k = 0.5000 0.2374 0.0000 ( 3762 PWs) bands (ev): -19.8450 -19.8450 -6.4923 -6.4923 -4.6966 -4.6966 -4.3259 -4.3259 -1.9350 -1.9350 -0.0919 -0.0919 5.2402 5.2402 5.2687 5.2687 6.0109 6.0109 6.1304 6.1304 6.5377 6.5377 7.4319 7.4319 7.5925 7.5925 7.6191 7.6191 10.0084 10.0084 10.1599 10.1599 k = 0.0000 0.0000 1.1657 ( 3708 PWs) bands (ev): -19.7855 -19.7855 -6.6306 -6.6306 -4.7822 -4.7822 -4.5873 -4.5873 0.0466 0.0466 0.5000 0.5000 2.0131 2.0131 2.2893 2.2893 4.4541 4.4541 4.9768 4.9768 5.6700 5.6700 6.5743 6.5743 8.7121 8.7121 9.8608 9.8608 10.5414 10.5414 11.6333 11.6333 k = 0.0192 0.0091 1.1657 ( 3716 PWs) bands (ev): -19.7855 -19.7855 -6.6306 -6.6306 -4.7822 -4.7822 -4.5873 -4.5873 0.0469 0.0469 0.4996 0.4996 2.0140 2.0140 2.2881 2.2881 4.4557 4.4557 4.9793 4.9793 5.6674 5.6674 6.5683 6.5683 8.7230 8.7230 9.8634 9.8634 10.5390 10.5390 11.6173 11.6173 k = 0.0385 0.0183 1.1657 ( 3718 PWs) bands (ev): -19.7855 -19.7855 -6.6306 -6.6306 -4.7822 -4.7822 -4.5873 -4.5873 0.0476 0.0476 0.4986 0.4986 2.0166 2.0166 2.2846 2.2846 4.4604 4.4604 4.9867 4.9867 5.6596 5.6596 6.5508 6.5508 8.7551 8.7551 9.8711 9.8711 10.5318 10.5318 11.5707 11.5707 k = 0.0577 0.0274 1.1657 ( 3722 PWs) bands (ev): -19.7855 -19.7855 -6.6306 -6.6306 -4.7822 -4.7822 -4.5873 -4.5873 0.0487 0.0487 0.4969 0.4969 2.0209 2.0209 2.2789 2.2789 4.4680 4.4680 4.9989 4.9989 5.6467 5.6467 6.5233 6.5233 8.8072 8.8072 9.8839 9.8839 10.5199 10.5199 11.4971 11.4971 k = 0.0769 0.0365 1.1657 ( 3722 PWs) bands (ev): -19.7855 -19.7855 -6.6306 -6.6306 -4.7822 -4.7822 -4.5873 -4.5873 0.0502 0.0502 0.4946 0.4946 2.0269 2.0269 2.2710 2.2710 4.4781 4.4781 5.0158 5.0158 5.6291 5.6291 6.4880 6.4880 8.8770 8.8770 9.9013 9.9013 10.5036 10.5036 11.4011 11.4011 k = 0.0962 0.0457 1.1657 ( 3732 PWs) bands (ev): -19.7855 -19.7855 -6.6306 -6.6306 -4.7822 -4.7822 -4.5873 -4.5873 0.0520 0.0520 0.4919 0.4919 2.0344 2.0344 2.2612 2.2612 4.4903 4.4903 5.0370 5.0370 5.6069 5.6069 6.4473 6.4473 8.9623 8.9623 9.9232 9.9232 10.4831 10.4831 11.2877 11.2877 k = 0.1154 0.0548 1.1657 ( 3728 PWs) bands (ev): -19.7855 -19.7855 -6.6306 -6.6306 -4.7822 -4.7822 -4.5873 -4.5873 0.0540 0.0540 0.4889 0.4889 2.0435 2.0435 2.2497 2.2497 4.5041 4.5041 5.0622 5.0622 5.5807 5.5807 6.4038 6.4038 9.0605 9.0605 9.9492 9.9492 10.4587 10.4587 11.1615 11.1615 k = 0.1346 0.0639 1.1657 ( 3730 PWs) bands (ev): -19.7855 -19.7855 -6.6306 -6.6306 -4.7822 -4.7822 -4.5874 -4.5874 0.0560 0.0560 0.4859 0.4859 2.0540 2.0540 2.2367 2.2367 4.5186 4.5186 5.0911 5.0911 5.5508 5.5508 6.3602 6.3602 9.1691 9.1691 9.9787 9.9787 10.4309 10.4309 11.0265 11.0265 k = 0.1538 0.0731 1.1657 ( 3734 PWs) bands (ev): -19.7855 -19.7855 -6.6306 -6.6306 -4.7822 -4.7822 -4.5874 -4.5874 0.0581 0.0581 0.4828 0.4828 2.0658 2.0658 2.2225 2.2225 4.5330 4.5330 5.1231 5.1231 5.5177 5.5177 6.3188 6.3188 9.2854 9.2854 10.0111 10.0111 10.4002 10.4002 10.8865 10.8865 k = 0.1731 0.0822 1.1657 ( 3732 PWs) bands (ev): -19.7855 -19.7855 -6.6306 -6.6306 -4.7822 -4.7822 -4.5874 -4.5874 0.0600 0.0600 0.4801 0.4801 2.0788 2.0788 2.2074 2.2074 4.5465 4.5465 5.1578 5.1578 5.4821 5.4821 6.2816 6.2816 9.4065 9.4065 10.0460 10.0460 10.3672 10.3672 10.7451 10.7451 k = 0.1923 0.0913 1.1657 ( 3738 PWs) bands (ev): -19.7855 -19.7855 -6.6306 -6.6306 -4.7822 -4.7822 -4.5874 -4.5874 0.0616 0.0616 0.4777 0.4777 2.0927 2.0927 2.1916 2.1916 4.5582 4.5582 5.1946 5.1946 5.4446 5.4446 6.2506 6.2506 9.5279 9.5279 10.0826 10.0826 10.3328 10.3328 10.6068 10.6068 k = 0.2115 0.1004 1.1657 ( 3738 PWs) bands (ev): -19.7855 -19.7855 -6.6306 -6.6306 -4.7822 -4.7822 -4.5874 -4.5874 0.0628 0.0628 0.4759 0.4759 2.1072 2.1072 2.1757 2.1757 4.5673 4.5673 5.2324 5.2324 5.4062 5.4062 6.2272 6.2272 9.6420 9.6420 10.1197 10.1197 10.2988 10.2988 10.4789 10.4789 k = 0.2308 0.1096 1.1657 ( 3746 PWs) bands (ev): -19.7855 -19.7855 -6.6306 -6.6306 -4.7822 -4.7822 -4.5874 -4.5874 0.0636 0.0636 0.4748 0.4748 2.1214 2.1214 2.1606 2.1606 4.5730 4.5730 5.2691 5.2691 5.3692 5.3692 6.2127 6.2127 9.7327 9.7327 10.1542 10.1542 10.2697 10.2697 10.3764 10.3764 k = 0.2500 0.1187 1.1657 ( 3748 PWs) bands (ev): -19.7855 -19.7855 -6.6306 -6.6306 -4.7822 -4.7822 -4.5874 -4.5874 0.0638 0.0638 0.4744 0.4744 2.1298 2.1298 2.1519 2.1519 4.5750 4.5750 5.2911 5.2911 5.3471 5.3471 6.2078 6.2078 9.7700 9.7700 10.1721 10.1721 10.2566 10.2566 10.3320 10.3320 Writing output data file BaxAlSix2.save init_run : 0.33s CPU 0.44s WALL ( 1 calls) electrons : 140.31s CPU 142.16s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 140.30s CPU 142.15s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.08s CPU 0.09s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.06s WALL ( 329 calls) cegterg : 126.22s CPU 127.58s WALL ( 433 calls) Called by sum_band: Called by *egterg: h_psi : 99.60s CPU 100.64s WALL ( 7181 calls) s_psi : 4.59s CPU 4.79s WALL ( 7181 calls) g_psi : 0.18s CPU 0.14s WALL ( 6419 calls) cdiaghg : 25.89s CPU 26.14s WALL ( 6748 calls) cegterg:over : 2.71s CPU 2.61s WALL ( 6419 calls) cegterg:upda : 2.07s CPU 2.31s WALL ( 6419 calls) cegterg:last : 1.36s CPU 1.30s WALL ( 1274 calls) cdiaghg:chol : 1.49s CPU 1.52s WALL ( 6748 calls) cdiaghg:inve : 0.72s CPU 0.70s WALL ( 6748 calls) cdiaghg:para : 1.42s CPU 1.51s WALL ( 13496 calls) Called by h_psi: h_psi:vloc : 90.25s CPU 91.22s WALL ( 7181 calls) h_psi:vnl : 9.28s CPU 9.30s WALL ( 7181 calls) add_vuspsi : 5.01s CPU 4.90s WALL ( 7181 calls) General routines calbec : 4.25s CPU 4.37s WALL ( 7181 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 85.43s CPU 86.54s WALL ( 513016 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.09s CPU 0.20s WALL ( 658 calls) Parallel routines fft_scatter : 26.61s CPU 26.27s WALL ( 513039 calls) PWSCF : 2m31.80s CPU 2m45.88s WALL This run was terminated on: 18:31:22 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=