Program PWSCF v.5.4.0 starts on 11Feb2017 at 6:21:56 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./AlPO4.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 57 33 9 1433 627 98 Max 58 34 10 1437 649 102 Sum 2083 1215 353 51671 22859 3615 bravais-lattice index = 14 lattice parameter (alat) = 8.9938 a.u. unit-cell volume = 523.8343 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.993835 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.480768 celldm(5)= -0.480768 celldm(6)= -0.038464 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.038464 0.999260 0.000000 ) a(3) = ( -0.480768 -0.499630 0.720577 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.038492 0.693888 ) b(2) = ( 0.000000 1.000741 0.693888 ) b(3) = ( 0.000000 0.000000 1.387776 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 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 P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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 O 6.00 15.99940 O( 1.00) Al 3.00 26.98150 Al( 1.00) P 5.00 30.97380 P( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 354 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028249 k( 2) = ( 0.0000000 0.0000000 0.0150845), wk = 0.0028249 k( 3) = ( 0.0000000 0.0000000 0.0301690), wk = 0.0028249 k( 4) = ( 0.0000000 0.0000000 0.0452536), wk = 0.0028249 k( 5) = ( 0.0000000 0.0000000 0.0603381), wk = 0.0028249 k( 6) = ( 0.0000000 0.0000000 0.0754226), wk = 0.0028249 k( 7) = ( 0.0000000 0.0000000 0.0905071), wk = 0.0028249 k( 8) = ( 0.0000000 0.0000000 0.1055917), wk = 0.0028249 k( 9) = ( 0.0000000 0.0000000 0.1206762), wk = 0.0028249 k( 10) = ( 0.0000000 0.0000000 0.1357607), wk = 0.0028249 k( 11) = ( 0.0000000 0.0000000 0.1508452), wk = 0.0028249 k( 12) = ( 0.0000000 0.0000000 0.1659297), wk = 0.0028249 k( 13) = ( 0.0000000 0.0000000 0.1810142), wk = 0.0028249 k( 14) = ( 0.0000000 0.0000000 0.1960988), wk = 0.0028249 k( 15) = ( 0.0000000 0.0000000 0.2111833), wk = 0.0028249 k( 16) = ( 0.0000000 0.0000000 0.2262678), wk = 0.0028249 k( 17) = ( 0.0000000 0.0000000 0.2413523), wk = 0.0028249 k( 18) = ( 0.0000000 0.0000000 0.2564369), wk = 0.0028249 k( 19) = ( 0.0000000 0.0000000 0.2715214), wk = 0.0028249 k( 20) = ( 0.0000000 0.0000000 0.2866059), wk = 0.0028249 k( 21) = ( 0.0000000 0.0000000 0.3016904), wk = 0.0028249 k( 22) = ( 0.0000000 0.0000000 0.3167749), wk = 0.0028249 k( 23) = ( 0.0000000 0.0000000 0.3318595), wk = 0.0028249 k( 24) = ( 0.0000000 0.0000000 0.3469440), wk = 0.0028249 k( 25) = ( 0.0000000 0.0000000 0.3620285), wk = 0.0028249 k( 26) = ( 0.0000000 0.0000000 0.3771130), wk = 0.0028249 k( 27) = ( 0.0000000 0.0000000 0.3921975), wk = 0.0028249 k( 28) = ( 0.0000000 0.0000000 0.4072821), wk = 0.0028249 k( 29) = ( 0.0000000 0.0000000 0.4223666), wk = 0.0028249 k( 30) = ( 0.0000000 0.0000000 0.4374511), wk = 0.0028249 k( 31) = ( 0.0000000 0.0000000 0.4525356), wk = 0.0028249 k( 32) = ( 0.0000000 0.0000000 0.4676201), wk = 0.0028249 k( 33) = ( 0.0000000 0.0000000 0.4827047), wk = 0.0028249 k( 34) = ( 0.0000000 0.0000000 0.4977892), wk = 0.0028249 k( 35) = ( 0.0000000 0.0000000 0.5128737), wk = 0.0028249 k( 36) = ( 0.0000000 0.0000000 0.5279582), wk = 0.0028249 k( 37) = ( 0.0000000 0.0000000 0.5430428), wk = 0.0028249 k( 38) = ( 0.0000000 0.0000000 0.5581273), wk = 0.0028249 k( 39) = ( 0.0000000 0.0000000 0.5732118), wk = 0.0028249 k( 40) = ( 0.0000000 0.0000000 0.5882963), wk = 0.0028249 k( 41) = ( 0.0000000 0.0000000 0.6033808), wk = 0.0028249 k( 42) = ( 0.0000000 0.0000000 0.6184653), wk = 0.0028249 k( 43) = ( 0.0000000 0.0000000 0.6335499), wk = 0.0028249 k( 44) = ( 0.0000000 0.0000000 0.6486344), wk = 0.0028249 k( 45) = ( 0.0000000 0.0000000 0.6637189), wk = 0.0028249 k( 46) = ( 0.0000000 0.0000000 0.6788034), wk = 0.0028249 k( 47) = ( 0.0000000 0.0000000 0.6938880), wk = 0.0028249 k( 48) = ( 0.0000000 0.0000000 0.6938880), wk = 0.0028249 k( 49) = ( -0.0108001 0.0103923 0.6938880), wk = 0.0028249 k( 50) = ( -0.0216001 0.0207847 0.6938880), wk = 0.0028249 k( 51) = ( -0.0324001 0.0311770 0.6938880), wk = 0.0028249 k( 52) = ( -0.0432002 0.0415693 0.6938880), wk = 0.0028249 k( 53) = ( -0.0540002 0.0519616 0.6938880), wk = 0.0028249 k( 54) = ( -0.0648003 0.0623540 0.6938880), wk = 0.0028249 k( 55) = ( -0.0756003 0.0727463 0.6938880), wk = 0.0028249 k( 56) = ( -0.0864004 0.0831386 0.6938880), wk = 0.0028249 k( 57) = ( -0.0972004 0.0935309 0.6938880), wk = 0.0028249 k( 58) = ( -0.1080005 0.1039233 0.6938880), wk = 0.0028249 k( 59) = ( -0.1188005 0.1143156 0.6938880), wk = 0.0028249 k( 60) = ( -0.1296006 0.1247079 0.6938880), wk = 0.0028249 k( 61) = ( -0.1404006 0.1351003 0.6938880), wk = 0.0028249 k( 62) = ( -0.1512006 0.1454926 0.6938880), wk = 0.0028249 k( 63) = ( -0.1620007 0.1558849 0.6938880), wk = 0.0028249 k( 64) = ( -0.1728007 0.1662772 0.6938880), wk = 0.0028249 k( 65) = ( -0.1836008 0.1766696 0.6938880), wk = 0.0028249 k( 66) = ( -0.1944008 0.1870619 0.6938880), wk = 0.0028249 k( 67) = ( -0.2052009 0.1974542 0.6938880), wk = 0.0028249 k( 68) = ( -0.2160009 0.2078465 0.6938880), wk = 0.0028249 k( 69) = ( -0.2268010 0.2182389 0.6938880), wk = 0.0028249 k( 70) = ( -0.2376010 0.2286312 0.6938880), wk = 0.0028249 k( 71) = ( -0.2484011 0.2390235 0.6938880), wk = 0.0028249 k( 72) = ( -0.2592011 0.2494158 0.6938880), wk = 0.0028249 k( 73) = ( -0.2700012 0.2598082 0.6938880), wk = 0.0028249 k( 74) = ( -0.2700012 0.2598082 0.6938880), wk = 0.0028249 k( 75) = ( -0.2776678 0.2671854 0.6832484), wk = 0.0028249 k( 76) = ( -0.2853344 0.2745626 0.6726088), wk = 0.0028249 k( 77) = ( -0.2930010 0.2819398 0.6619693), wk = 0.0028249 k( 78) = ( -0.3006677 0.2893170 0.6513297), wk = 0.0028249 k( 79) = ( -0.3083343 0.2966942 0.6406901), wk = 0.0028249 k( 80) = ( -0.3160009 0.3040714 0.6300506), wk = 0.0028249 k( 81) = ( -0.3236676 0.3114486 0.6194110), wk = 0.0028249 k( 82) = ( -0.3313342 0.3188258 0.6087715), wk = 0.0028249 k( 83) = ( -0.3390008 0.3262030 0.5981319), wk = 0.0028249 k( 84) = ( -0.3466674 0.3335802 0.5874923), wk = 0.0028249 k( 85) = ( -0.3543341 0.3409574 0.5768528), wk = 0.0028249 k( 86) = ( -0.3620007 0.3483346 0.5662132), wk = 0.0028249 k( 87) = ( -0.3696673 0.3557118 0.5555736), wk = 0.0028249 k( 88) = ( -0.3773339 0.3630890 0.5449341), wk = 0.0028249 k( 89) = ( -0.3850006 0.3704662 0.5342945), wk = 0.0028249 k( 90) = ( -0.3850006 0.3704662 0.5342945), wk = 0.0028249 k( 91) = ( -0.3773006 0.3630569 0.5236086), wk = 0.0028249 k( 92) = ( -0.3696006 0.3556475 0.5129227), wk = 0.0028249 k( 93) = ( -0.3619005 0.3482382 0.5022369), wk = 0.0028249 k( 94) = ( -0.3542005 0.3408289 0.4915510), wk = 0.0028249 k( 95) = ( -0.3465005 0.3334196 0.4808651), wk = 0.0028249 k( 96) = ( -0.3388005 0.3260102 0.4701792), wk = 0.0028249 k( 97) = ( -0.3311005 0.3186009 0.4594933), wk = 0.0028249 k( 98) = ( -0.3234005 0.3111916 0.4488074), wk = 0.0028249 k( 99) = ( -0.3157005 0.3037823 0.4381215), wk = 0.0028249 k( 100) = ( -0.3080005 0.2963730 0.4274356), wk = 0.0028249 k( 101) = ( -0.3003004 0.2889636 0.4167497), wk = 0.0028249 k( 102) = ( -0.2926004 0.2815543 0.4060638), wk = 0.0028249 k( 103) = ( -0.2849004 0.2741450 0.3953779), wk = 0.0028249 k( 104) = ( -0.2772004 0.2667357 0.3846921), wk = 0.0028249 k( 105) = ( -0.2695004 0.2593263 0.3740062), wk = 0.0028249 k( 106) = ( -0.2618004 0.2519170 0.3633203), wk = 0.0028249 k( 107) = ( -0.2541004 0.2445077 0.3526344), wk = 0.0028249 k( 108) = ( -0.2464004 0.2370984 0.3419485), wk = 0.0028249 k( 109) = ( -0.2387004 0.2296890 0.3312626), wk = 0.0028249 k( 110) = ( -0.2310003 0.2222797 0.3205767), wk = 0.0028249 k( 111) = ( -0.2233003 0.2148704 0.3098908), wk = 0.0028249 k( 112) = ( -0.2156003 0.2074611 0.2992049), wk = 0.0028249 k( 113) = ( -0.2079003 0.2000517 0.2885190), wk = 0.0028249 k( 114) = ( -0.2002003 0.1926424 0.2778332), wk = 0.0028249 k( 115) = ( -0.1925003 0.1852331 0.2671473), wk = 0.0028249 k( 116) = ( -0.1848003 0.1778238 0.2564614), wk = 0.0028249 k( 117) = ( -0.1771003 0.1704144 0.2457755), wk = 0.0028249 k( 118) = ( -0.1694003 0.1630051 0.2350896), wk = 0.0028249 k( 119) = ( -0.1617002 0.1555958 0.2244037), wk = 0.0028249 k( 120) = ( -0.1540002 0.1481865 0.2137178), wk = 0.0028249 k( 121) = ( -0.1463002 0.1407772 0.2030319), wk = 0.0028249 k( 122) = ( -0.1386002 0.1333678 0.1923460), wk = 0.0028249 k( 123) = ( -0.1309002 0.1259585 0.1816601), wk = 0.0028249 k( 124) = ( -0.1232002 0.1185492 0.1709742), wk = 0.0028249 k( 125) = ( -0.1155002 0.1111399 0.1602884), wk = 0.0028249 k( 126) = ( -0.1078002 0.1037305 0.1496025), wk = 0.0028249 k( 127) = ( -0.1001001 0.0963212 0.1389166), wk = 0.0028249 k( 128) = ( -0.0924001 0.0889119 0.1282307), wk = 0.0028249 k( 129) = ( -0.0847001 0.0815026 0.1175448), wk = 0.0028249 k( 130) = ( -0.0770001 0.0740932 0.1068589), wk = 0.0028249 k( 131) = ( -0.0693001 0.0666839 0.0961730), wk = 0.0028249 k( 132) = ( -0.0616001 0.0592746 0.0854871), wk = 0.0028249 k( 133) = ( -0.0539001 0.0518653 0.0748012), wk = 0.0028249 k( 134) = ( -0.0462001 0.0444559 0.0641153), wk = 0.0028249 k( 135) = ( -0.0385001 0.0370466 0.0534295), wk = 0.0028249 k( 136) = ( -0.0308000 0.0296373 0.0427436), wk = 0.0028249 k( 137) = ( -0.0231000 0.0222280 0.0320577), wk = 0.0028249 k( 138) = ( -0.0154000 0.0148186 0.0213718), wk = 0.0028249 k( 139) = ( -0.0077000 0.0074093 0.0106859), wk = 0.0028249 k( 140) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028249 k( 141) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028249 k( 142) = ( 0.0104167 0.0108253 0.0000000), wk = 0.0028249 k( 143) = ( 0.0208333 0.0216507 0.0000000), wk = 0.0028249 k( 144) = ( 0.0312500 0.0324760 0.0000000), wk = 0.0028249 k( 145) = ( 0.0416667 0.0433014 0.0000000), wk = 0.0028249 k( 146) = ( 0.0520833 0.0541267 0.0000000), wk = 0.0028249 k( 147) = ( 0.0625000 0.0649520 0.0000000), wk = 0.0028249 k( 148) = ( 0.0729167 0.0757774 0.0000000), wk = 0.0028249 k( 149) = ( 0.0833333 0.0866027 0.0000000), wk = 0.0028249 k( 150) = ( 0.0937500 0.0974281 0.0000000), wk = 0.0028249 k( 151) = ( 0.1041667 0.1082534 0.0000000), wk = 0.0028249 k( 152) = ( 0.1145833 0.1190787 0.0000000), wk = 0.0028249 k( 153) = ( 0.1250000 0.1299041 0.0000000), wk = 0.0028249 k( 154) = ( 0.1354167 0.1407294 0.0000000), wk = 0.0028249 k( 155) = ( 0.1458333 0.1515548 0.0000000), wk = 0.0028249 k( 156) = ( 0.1562500 0.1623801 0.0000000), wk = 0.0028249 k( 157) = ( 0.1666667 0.1732055 0.0000000), wk = 0.0028249 k( 158) = ( 0.1770833 0.1840308 0.0000000), wk = 0.0028249 k( 159) = ( 0.1875000 0.1948561 0.0000000), wk = 0.0028249 k( 160) = ( 0.1979167 0.2056815 0.0000000), wk = 0.0028249 k( 161) = ( 0.2083333 0.2165068 0.0000000), wk = 0.0028249 k( 162) = ( 0.2187500 0.2273322 0.0000000), wk = 0.0028249 k( 163) = ( 0.2291667 0.2381575 0.0000000), wk = 0.0028249 k( 164) = ( 0.2395833 0.2489828 0.0000000), wk = 0.0028249 k( 165) = ( 0.2500000 0.2598082 0.0000000), wk = 0.0028249 k( 166) = ( 0.2604167 0.2706335 0.0000000), wk = 0.0028249 k( 167) = ( 0.2708333 0.2814589 0.0000000), wk = 0.0028249 k( 168) = ( 0.2812500 0.2922842 0.0000000), wk = 0.0028249 k( 169) = ( 0.2916667 0.3031095 0.0000000), wk = 0.0028249 k( 170) = ( 0.3020833 0.3139349 0.0000000), wk = 0.0028249 k( 171) = ( 0.3125000 0.3247602 0.0000000), wk = 0.0028249 k( 172) = ( 0.3229167 0.3355856 0.0000000), wk = 0.0028249 k( 173) = ( 0.3333333 0.3464109 0.0000000), wk = 0.0028249 k( 174) = ( 0.3437500 0.3572362 0.0000000), wk = 0.0028249 k( 175) = ( 0.3541667 0.3680616 0.0000000), wk = 0.0028249 k( 176) = ( 0.3645833 0.3788869 0.0000000), wk = 0.0028249 k( 177) = ( 0.3750000 0.3897123 0.0000000), wk = 0.0028249 k( 178) = ( 0.3854167 0.4005376 0.0000000), wk = 0.0028249 k( 179) = ( 0.3958333 0.4113629 0.0000000), wk = 0.0028249 k( 180) = ( 0.4062500 0.4221883 0.0000000), wk = 0.0028249 k( 181) = ( 0.4166667 0.4330136 0.0000000), wk = 0.0028249 k( 182) = ( 0.4270833 0.4438390 0.0000000), wk = 0.0028249 k( 183) = ( 0.4375000 0.4546643 0.0000000), wk = 0.0028249 k( 184) = ( 0.4479167 0.4654896 0.0000000), wk = 0.0028249 k( 185) = ( 0.4583333 0.4763150 0.0000000), wk = 0.0028249 k( 186) = ( 0.4687500 0.4871403 0.0000000), wk = 0.0028249 k( 187) = ( 0.4791667 0.4979657 0.0000000), wk = 0.0028249 k( 188) = ( 0.4895833 0.5087910 0.0000000), wk = 0.0028249 k( 189) = ( 0.5000000 0.5196163 0.0000000), wk = 0.0028249 k( 190) = ( 0.5000000 0.5196163 0.0000000), wk = 0.0028249 k( 191) = ( 0.4923334 0.5269935 0.0106396), wk = 0.0028249 k( 192) = ( 0.4846667 0.5343708 0.0212791), wk = 0.0028249 k( 193) = ( 0.4770001 0.5417480 0.0319187), wk = 0.0028249 k( 194) = ( 0.4693335 0.5491251 0.0425582), wk = 0.0028249 k( 195) = ( 0.4616669 0.5565023 0.0531978), wk = 0.0028249 k( 196) = ( 0.4540002 0.5638796 0.0638374), wk = 0.0028249 k( 197) = ( 0.4463336 0.5712568 0.0744769), wk = 0.0028249 k( 198) = ( 0.4386670 0.5786340 0.0851165), wk = 0.0028249 k( 199) = ( 0.4310003 0.5860112 0.0957561), wk = 0.0028249 k( 200) = ( 0.4233337 0.5933884 0.1063956), wk = 0.0028249 k( 201) = ( 0.4156671 0.6007656 0.1170352), wk = 0.0028249 k( 202) = ( 0.4080005 0.6081428 0.1276747), wk = 0.0028249 k( 203) = ( 0.4003338 0.6155200 0.1383143), wk = 0.0028249 k( 204) = ( 0.3926672 0.6228972 0.1489539), wk = 0.0028249 k( 205) = ( 0.3850006 0.6302744 0.1595934), wk = 0.0028249 k( 206) = ( 0.3850006 0.6302744 0.1595934), wk = 0.0028249 k( 207) = ( 0.3721672 0.6259442 0.1658385), wk = 0.0028249 k( 208) = ( 0.3593339 0.6216141 0.1720835), wk = 0.0028249 k( 209) = ( 0.3465005 0.6172839 0.1783285), wk = 0.0028249 k( 210) = ( 0.3336672 0.6129538 0.1845735), wk = 0.0028249 k( 211) = ( 0.3208338 0.6086237 0.1908185), wk = 0.0028249 k( 212) = ( 0.3080005 0.6042935 0.1970635), wk = 0.0028249 k( 213) = ( 0.2951671 0.5999634 0.2033086), wk = 0.0028249 k( 214) = ( 0.2823337 0.5956333 0.2095536), wk = 0.0028249 k( 215) = ( 0.2695004 0.5913031 0.2157986), wk = 0.0028249 k( 216) = ( 0.2566671 0.5869730 0.2220436), wk = 0.0028249 k( 217) = ( 0.2438337 0.5826429 0.2282886), wk = 0.0028249 k( 218) = ( 0.2310003 0.5783127 0.2345337), wk = 0.0028249 k( 219) = ( 0.2181670 0.5739826 0.2407787), wk = 0.0028249 k( 220) = ( 0.2053336 0.5696525 0.2470237), wk = 0.0028249 k( 221) = ( 0.1925003 0.5653223 0.2532687), wk = 0.0028249 k( 222) = ( 0.1796669 0.5609922 0.2595137), wk = 0.0028249 k( 223) = ( 0.1668336 0.5566620 0.2657587), wk = 0.0028249 k( 224) = ( 0.1540002 0.5523319 0.2720038), wk = 0.0028249 k( 225) = ( 0.1411669 0.5480018 0.2782488), wk = 0.0028249 k( 226) = ( 0.1283335 0.5436716 0.2844938), wk = 0.0028249 k( 227) = ( 0.1155002 0.5393415 0.2907388), wk = 0.0028249 k( 228) = ( 0.1026668 0.5350114 0.2969838), wk = 0.0028249 k( 229) = ( 0.0898335 0.5306812 0.3032289), wk = 0.0028249 k( 230) = ( 0.0770001 0.5263511 0.3094739), wk = 0.0028249 k( 231) = ( 0.0641668 0.5220210 0.3157189), wk = 0.0028249 k( 232) = ( 0.0513334 0.5176908 0.3219639), wk = 0.0028249 k( 233) = ( 0.0385001 0.5133607 0.3282089), wk = 0.0028249 k( 234) = ( 0.0256667 0.5090305 0.3344539), wk = 0.0028249 k( 235) = ( 0.0128334 0.5047004 0.3406990), wk = 0.0028249 k( 236) = ( 0.0000000 0.5003703 0.3469440), wk = 0.0028249 k( 237) = ( 0.0000000 0.5003703 0.3469440), wk = 0.0028249 k( 238) = ( 0.0075758 0.4930805 0.3574574), wk = 0.0028249 k( 239) = ( 0.0151515 0.4857907 0.3679709), wk = 0.0028249 k( 240) = ( 0.0227273 0.4785010 0.3784843), wk = 0.0028249 k( 241) = ( 0.0303030 0.4712112 0.3889978), wk = 0.0028249 k( 242) = ( 0.0378788 0.4639215 0.3995113), wk = 0.0028249 k( 243) = ( 0.0454546 0.4566317 0.4100247), wk = 0.0028249 k( 244) = ( 0.0530303 0.4493420 0.4205382), wk = 0.0028249 k( 245) = ( 0.0606061 0.4420522 0.4310516), wk = 0.0028249 k( 246) = ( 0.0681818 0.4347624 0.4415651), wk = 0.0028249 k( 247) = ( 0.0757576 0.4274727 0.4520785), wk = 0.0028249 k( 248) = ( 0.0833333 0.4201829 0.4625920), wk = 0.0028249 k( 249) = ( 0.0909091 0.4128931 0.4731054), wk = 0.0028249 k( 250) = ( 0.0984848 0.4056034 0.4836189), wk = 0.0028249 k( 251) = ( 0.1060606 0.3983136 0.4941323), wk = 0.0028249 k( 252) = ( 0.1136364 0.3910239 0.5046458), wk = 0.0028249 k( 253) = ( 0.1212121 0.3837341 0.5151592), wk = 0.0028249 k( 254) = ( 0.1287879 0.3764443 0.5256727), wk = 0.0028249 k( 255) = ( 0.1363636 0.3691546 0.5361862), wk = 0.0028249 k( 256) = ( 0.1439394 0.3618648 0.5466996), wk = 0.0028249 k( 257) = ( 0.1515151 0.3545751 0.5572131), wk = 0.0028249 k( 258) = ( 0.1590909 0.3472853 0.5677265), wk = 0.0028249 k( 259) = ( 0.1666667 0.3399955 0.5782400), wk = 0.0028249 k( 260) = ( 0.1742424 0.3327058 0.5887534), wk = 0.0028249 k( 261) = ( 0.1818182 0.3254160 0.5992669), wk = 0.0028249 k( 262) = ( 0.1893939 0.3181263 0.6097803), wk = 0.0028249 k( 263) = ( 0.1969697 0.3108365 0.6202938), wk = 0.0028249 k( 264) = ( 0.2045454 0.3035467 0.6308072), wk = 0.0028249 k( 265) = ( 0.2121212 0.2962570 0.6413207), wk = 0.0028249 k( 266) = ( 0.2196970 0.2889672 0.6518341), wk = 0.0028249 k( 267) = ( 0.2272727 0.2816775 0.6623476), wk = 0.0028249 k( 268) = ( 0.2348485 0.2743877 0.6728610), wk = 0.0028249 k( 269) = ( 0.2424242 0.2670979 0.6833745), wk = 0.0028249 k( 270) = ( 0.2500000 0.2598082 0.6938880), wk = 0.0028249 k( 271) = ( 0.2500000 0.2598082 0.6938880), wk = 0.0028249 k( 272) = ( 0.2571429 0.2672313 0.6831822), wk = 0.0028249 k( 273) = ( 0.2642857 0.2746544 0.6724765), wk = 0.0028249 k( 274) = ( 0.2714286 0.2820774 0.6617707), wk = 0.0028249 k( 275) = ( 0.2785714 0.2895005 0.6510650), wk = 0.0028249 k( 276) = ( 0.2857143 0.2969236 0.6403592), wk = 0.0028249 k( 277) = ( 0.2928571 0.3043467 0.6296535), wk = 0.0028249 k( 278) = ( 0.3000000 0.3117698 0.6189477), wk = 0.0028249 k( 279) = ( 0.3071429 0.3191929 0.6082420), wk = 0.0028249 k( 280) = ( 0.3142857 0.3266160 0.5975362), wk = 0.0028249 k( 281) = ( 0.3214286 0.3340391 0.5868305), wk = 0.0028249 k( 282) = ( 0.3285714 0.3414622 0.5761248), wk = 0.0028249 k( 283) = ( 0.3357143 0.3488853 0.5654190), wk = 0.0028249 k( 284) = ( 0.3428571 0.3563083 0.5547133), wk = 0.0028249 k( 285) = ( 0.3500000 0.3637314 0.5440075), wk = 0.0028249 k( 286) = ( 0.3571429 0.3711545 0.5333018), wk = 0.0028249 k( 287) = ( 0.3642857 0.3785776 0.5225960), wk = 0.0028249 k( 288) = ( 0.3714286 0.3860007 0.5118903), wk = 0.0028249 k( 289) = ( 0.3785714 0.3934238 0.5011845), wk = 0.0028249 k( 290) = ( 0.3857143 0.4008469 0.4904788), wk = 0.0028249 k( 291) = ( 0.3928571 0.4082700 0.4797730), wk = 0.0028249 k( 292) = ( 0.4000000 0.4156931 0.4690673), wk = 0.0028249 k( 293) = ( 0.4071429 0.4231162 0.4583616), wk = 0.0028249 k( 294) = ( 0.4142857 0.4305393 0.4476558), wk = 0.0028249 k( 295) = ( 0.4214286 0.4379623 0.4369501), wk = 0.0028249 k( 296) = ( 0.4285714 0.4453854 0.4262443), wk = 0.0028249 k( 297) = ( 0.4357143 0.4528085 0.4155386), wk = 0.0028249 k( 298) = ( 0.4428571 0.4602316 0.4048328), wk = 0.0028249 k( 299) = ( 0.4500000 0.4676547 0.3941271), wk = 0.0028249 k( 300) = ( 0.4571429 0.4750778 0.3834213), wk = 0.0028249 k( 301) = ( 0.4642857 0.4825009 0.3727156), wk = 0.0028249 k( 302) = ( 0.4714286 0.4899240 0.3620098), wk = 0.0028249 k( 303) = ( 0.4785714 0.4973471 0.3513041), wk = 0.0028249 k( 304) = ( 0.4857143 0.5047702 0.3405984), wk = 0.0028249 k( 305) = ( 0.4928571 0.5121933 0.3298926), wk = 0.0028249 k( 306) = ( 0.5000000 0.5196163 0.3191869), wk = 0.0028249 k( 307) = ( 0.5000000 0.5196163 0.3191869), wk = 0.0028249 k( 308) = ( 0.5000000 0.5196163 0.3046784), wk = 0.0028249 k( 309) = ( 0.5000000 0.5196163 0.2901699), wk = 0.0028249 k( 310) = ( 0.5000000 0.5196163 0.2756614), wk = 0.0028249 k( 311) = ( 0.5000000 0.5196163 0.2611529), wk = 0.0028249 k( 312) = ( 0.5000000 0.5196163 0.2466444), wk = 0.0028249 k( 313) = ( 0.5000000 0.5196163 0.2321359), wk = 0.0028249 k( 314) = ( 0.5000000 0.5196163 0.2176274), wk = 0.0028249 k( 315) = ( 0.5000000 0.5196163 0.2031189), wk = 0.0028249 k( 316) = ( 0.5000000 0.5196163 0.1886104), wk = 0.0028249 k( 317) = ( 0.5000000 0.5196163 0.1741019), wk = 0.0028249 k( 318) = ( 0.5000000 0.5196163 0.1595934), wk = 0.0028249 k( 319) = ( 0.5000000 0.5196163 0.1450849), wk = 0.0028249 k( 320) = ( 0.5000000 0.5196163 0.1305764), wk = 0.0028249 k( 321) = ( 0.5000000 0.5196163 0.1160680), wk = 0.0028249 k( 322) = ( 0.5000000 0.5196163 0.1015595), wk = 0.0028249 k( 323) = ( 0.5000000 0.5196163 0.0870510), wk = 0.0028249 k( 324) = ( 0.5000000 0.5196163 0.0725425), wk = 0.0028249 k( 325) = ( 0.5000000 0.5196163 0.0580340), wk = 0.0028249 k( 326) = ( 0.5000000 0.5196163 0.0435255), wk = 0.0028249 k( 327) = ( 0.5000000 0.5196163 0.0290170), wk = 0.0028249 k( 328) = ( 0.5000000 0.5196163 0.0145085), wk = 0.0028249 k( 329) = ( 0.5000000 0.5196163 0.0000000), wk = 0.0028249 k( 330) = ( 0.0000000 0.0000000 0.6938880), wk = 0.0028249 k( 331) = ( 0.0104167 0.0108253 0.6938880), wk = 0.0028249 k( 332) = ( 0.0208333 0.0216507 0.6938880), wk = 0.0028249 k( 333) = ( 0.0312500 0.0324760 0.6938880), wk = 0.0028249 k( 334) = ( 0.0416667 0.0433014 0.6938880), wk = 0.0028249 k( 335) = ( 0.0520833 0.0541267 0.6938880), wk = 0.0028249 k( 336) = ( 0.0625000 0.0649520 0.6938880), wk = 0.0028249 k( 337) = ( 0.0729167 0.0757774 0.6938880), wk = 0.0028249 k( 338) = ( 0.0833333 0.0866027 0.6938880), wk = 0.0028249 k( 339) = ( 0.0937500 0.0974281 0.6938880), wk = 0.0028249 k( 340) = ( 0.1041667 0.1082534 0.6938880), wk = 0.0028249 k( 341) = ( 0.1145833 0.1190787 0.6938880), wk = 0.0028249 k( 342) = ( 0.1250000 0.1299041 0.6938880), wk = 0.0028249 k( 343) = ( 0.1354167 0.1407294 0.6938880), wk = 0.0028249 k( 344) = ( 0.1458333 0.1515548 0.6938880), wk = 0.0028249 k( 345) = ( 0.1562500 0.1623801 0.6938880), wk = 0.0028249 k( 346) = ( 0.1666667 0.1732055 0.6938880), wk = 0.0028249 k( 347) = ( 0.1770833 0.1840308 0.6938880), wk = 0.0028249 k( 348) = ( 0.1875000 0.1948561 0.6938880), wk = 0.0028249 k( 349) = ( 0.1979167 0.2056815 0.6938880), wk = 0.0028249 k( 350) = ( 0.2083333 0.2165068 0.6938880), wk = 0.0028249 k( 351) = ( 0.2187500 0.2273322 0.6938880), wk = 0.0028249 k( 352) = ( 0.2291667 0.2381575 0.6938880), wk = 0.0028249 k( 353) = ( 0.2395833 0.2489828 0.6938880), wk = 0.0028249 k( 354) = ( 0.2500000 0.2598082 0.6938880), wk = 0.0028249 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028249 k( 2) = ( 0.0000000 0.0000000 0.0108696), wk = 0.0028249 k( 3) = ( 0.0000000 0.0000000 0.0217391), wk = 0.0028249 k( 4) = ( 0.0000000 0.0000000 0.0326087), wk = 0.0028249 k( 5) = ( 0.0000000 0.0000000 0.0434783), wk = 0.0028249 k( 6) = ( 0.0000000 0.0000000 0.0543478), wk = 0.0028249 k( 7) = ( 0.0000000 0.0000000 0.0652174), wk = 0.0028249 k( 8) = ( 0.0000000 0.0000000 0.0760870), wk = 0.0028249 k( 9) = ( 0.0000000 0.0000000 0.0869565), wk = 0.0028249 k( 10) = ( 0.0000000 0.0000000 0.0978261), wk = 0.0028249 k( 11) = ( 0.0000000 0.0000000 0.1086957), wk = 0.0028249 k( 12) = ( 0.0000000 0.0000000 0.1195652), wk = 0.0028249 k( 13) = ( 0.0000000 0.0000000 0.1304348), wk = 0.0028249 k( 14) = ( 0.0000000 0.0000000 0.1413043), wk = 0.0028249 k( 15) = ( 0.0000000 0.0000000 0.1521739), wk = 0.0028249 k( 16) = ( 0.0000000 0.0000000 0.1630435), wk = 0.0028249 k( 17) = ( 0.0000000 0.0000000 0.1739130), wk = 0.0028249 k( 18) = ( 0.0000000 0.0000000 0.1847826), wk = 0.0028249 k( 19) = ( 0.0000000 0.0000000 0.1956522), wk = 0.0028249 k( 20) = ( 0.0000000 0.0000000 0.2065217), wk = 0.0028249 k( 21) = ( 0.0000000 0.0000000 0.2173913), wk = 0.0028249 k( 22) = ( 0.0000000 0.0000000 0.2282609), wk = 0.0028249 k( 23) = ( 0.0000000 0.0000000 0.2391304), wk = 0.0028249 k( 24) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0028249 k( 25) = ( 0.0000000 0.0000000 0.2608696), wk = 0.0028249 k( 26) = ( 0.0000000 0.0000000 0.2717391), wk = 0.0028249 k( 27) = ( 0.0000000 0.0000000 0.2826087), wk = 0.0028249 k( 28) = ( 0.0000000 0.0000000 0.2934783), wk = 0.0028249 k( 29) = ( 0.0000000 0.0000000 0.3043478), wk = 0.0028249 k( 30) = ( 0.0000000 0.0000000 0.3152174), wk = 0.0028249 k( 31) = ( 0.0000000 0.0000000 0.3260870), wk = 0.0028249 k( 32) = ( 0.0000000 0.0000000 0.3369565), wk = 0.0028249 k( 33) = ( 0.0000000 0.0000000 0.3478261), wk = 0.0028249 k( 34) = ( 0.0000000 0.0000000 0.3586956), wk = 0.0028249 k( 35) = ( 0.0000000 0.0000000 0.3695652), wk = 0.0028249 k( 36) = ( 0.0000000 0.0000000 0.3804348), wk = 0.0028249 k( 37) = ( 0.0000000 0.0000000 0.3913044), wk = 0.0028249 k( 38) = ( 0.0000000 0.0000000 0.4021739), wk = 0.0028249 k( 39) = ( 0.0000000 0.0000000 0.4130435), wk = 0.0028249 k( 40) = ( 0.0000000 0.0000000 0.4239130), wk = 0.0028249 k( 41) = ( 0.0000000 0.0000000 0.4347826), wk = 0.0028249 k( 42) = ( 0.0000000 0.0000000 0.4456522), wk = 0.0028249 k( 43) = ( 0.0000000 0.0000000 0.4565217), wk = 0.0028249 k( 44) = ( 0.0000000 0.0000000 0.4673913), wk = 0.0028249 k( 45) = ( 0.0000000 0.0000000 0.4782609), wk = 0.0028249 k( 46) = ( 0.0000000 0.0000000 0.4891304), wk = 0.0028249 k( 47) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0028249 k( 48) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0028249 k( 49) = ( -0.0108001 0.0108001 0.5000000), wk = 0.0028249 k( 50) = ( -0.0216001 0.0216001 0.5000000), wk = 0.0028249 k( 51) = ( -0.0324001 0.0324001 0.5000000), wk = 0.0028249 k( 52) = ( -0.0432002 0.0432002 0.5000000), wk = 0.0028249 k( 53) = ( -0.0540002 0.0540002 0.5000000), wk = 0.0028249 k( 54) = ( -0.0648003 0.0648003 0.5000000), wk = 0.0028249 k( 55) = ( -0.0756003 0.0756003 0.5000000), wk = 0.0028249 k( 56) = ( -0.0864004 0.0864004 0.5000000), wk = 0.0028249 k( 57) = ( -0.0972004 0.0972004 0.5000000), wk = 0.0028249 k( 58) = ( -0.1080005 0.1080005 0.5000000), wk = 0.0028249 k( 59) = ( -0.1188005 0.1188005 0.5000000), wk = 0.0028249 k( 60) = ( -0.1296006 0.1296006 0.5000000), wk = 0.0028249 k( 61) = ( -0.1404006 0.1404006 0.5000000), wk = 0.0028249 k( 62) = ( -0.1512006 0.1512006 0.5000000), wk = 0.0028249 k( 63) = ( -0.1620007 0.1620007 0.5000000), wk = 0.0028249 k( 64) = ( -0.1728007 0.1728007 0.5000000), wk = 0.0028249 k( 65) = ( -0.1836008 0.1836008 0.5000000), wk = 0.0028249 k( 66) = ( -0.1944008 0.1944008 0.5000000), wk = 0.0028249 k( 67) = ( -0.2052009 0.2052009 0.5000000), wk = 0.0028249 k( 68) = ( -0.2160009 0.2160009 0.5000000), wk = 0.0028249 k( 69) = ( -0.2268010 0.2268010 0.5000000), wk = 0.0028249 k( 70) = ( -0.2376010 0.2376010 0.5000000), wk = 0.0028249 k( 71) = ( -0.2484011 0.2484011 0.5000000), wk = 0.0028249 k( 72) = ( -0.2592011 0.2592011 0.5000000), wk = 0.0028249 k( 73) = ( -0.2700012 0.2700011 0.5000000), wk = 0.0028249 k( 74) = ( -0.2700012 0.2700011 0.5000000), wk = 0.0028249 k( 75) = ( -0.2776678 0.2776678 0.4923334), wk = 0.0028249 k( 76) = ( -0.2853344 0.2853344 0.4846667), wk = 0.0028249 k( 77) = ( -0.2930010 0.2930010 0.4770001), wk = 0.0028249 k( 78) = ( -0.3006677 0.3006677 0.4693335), wk = 0.0028249 k( 79) = ( -0.3083343 0.3083343 0.4616669), wk = 0.0028249 k( 80) = ( -0.3160009 0.3160009 0.4540002), wk = 0.0028249 k( 81) = ( -0.3236676 0.3236675 0.4463336), wk = 0.0028249 k( 82) = ( -0.3313342 0.3313342 0.4386670), wk = 0.0028249 k( 83) = ( -0.3390008 0.3390008 0.4310003), wk = 0.0028249 k( 84) = ( -0.3466674 0.3466674 0.4233337), wk = 0.0028249 k( 85) = ( -0.3543341 0.3543341 0.4156671), wk = 0.0028249 k( 86) = ( -0.3620007 0.3620007 0.4080005), wk = 0.0028249 k( 87) = ( -0.3696673 0.3696673 0.4003338), wk = 0.0028249 k( 88) = ( -0.3773339 0.3773339 0.3926672), wk = 0.0028249 k( 89) = ( -0.3850006 0.3850006 0.3850006), wk = 0.0028249 k( 90) = ( -0.3850006 0.3850006 0.3850006), wk = 0.0028249 k( 91) = ( -0.3773006 0.3773006 0.3773006), wk = 0.0028249 k( 92) = ( -0.3696006 0.3696006 0.3696005), wk = 0.0028249 k( 93) = ( -0.3619005 0.3619005 0.3619005), wk = 0.0028249 k( 94) = ( -0.3542005 0.3542005 0.3542005), wk = 0.0028249 k( 95) = ( -0.3465005 0.3465005 0.3465005), wk = 0.0028249 k( 96) = ( -0.3388005 0.3388005 0.3388005), wk = 0.0028249 k( 97) = ( -0.3311005 0.3311005 0.3311005), wk = 0.0028249 k( 98) = ( -0.3234005 0.3234005 0.3234005), wk = 0.0028249 k( 99) = ( -0.3157005 0.3157005 0.3157005), wk = 0.0028249 k( 100) = ( -0.3080005 0.3080005 0.3080005), wk = 0.0028249 k( 101) = ( -0.3003004 0.3003004 0.3003004), wk = 0.0028249 k( 102) = ( -0.2926004 0.2926004 0.2926004), wk = 0.0028249 k( 103) = ( -0.2849004 0.2849004 0.2849004), wk = 0.0028249 k( 104) = ( -0.2772004 0.2772004 0.2772004), wk = 0.0028249 k( 105) = ( -0.2695004 0.2695004 0.2695004), wk = 0.0028249 k( 106) = ( -0.2618004 0.2618004 0.2618004), wk = 0.0028249 k( 107) = ( -0.2541004 0.2541004 0.2541004), wk = 0.0028249 k( 108) = ( -0.2464004 0.2464004 0.2464004), wk = 0.0028249 k( 109) = ( -0.2387004 0.2387004 0.2387004), wk = 0.0028249 k( 110) = ( -0.2310003 0.2310003 0.2310003), wk = 0.0028249 k( 111) = ( -0.2233003 0.2233003 0.2233003), wk = 0.0028249 k( 112) = ( -0.2156003 0.2156003 0.2156003), wk = 0.0028249 k( 113) = ( -0.2079003 0.2079003 0.2079003), wk = 0.0028249 k( 114) = ( -0.2002003 0.2002003 0.2002003), wk = 0.0028249 k( 115) = ( -0.1925003 0.1925003 0.1925003), wk = 0.0028249 k( 116) = ( -0.1848003 0.1848003 0.1848003), wk = 0.0028249 k( 117) = ( -0.1771003 0.1771003 0.1771003), wk = 0.0028249 k( 118) = ( -0.1694003 0.1694003 0.1694003), wk = 0.0028249 k( 119) = ( -0.1617002 0.1617002 0.1617002), wk = 0.0028249 k( 120) = ( -0.1540002 0.1540002 0.1540002), wk = 0.0028249 k( 121) = ( -0.1463002 0.1463002 0.1463002), wk = 0.0028249 k( 122) = ( -0.1386002 0.1386002 0.1386002), wk = 0.0028249 k( 123) = ( -0.1309002 0.1309002 0.1309002), wk = 0.0028249 k( 124) = ( -0.1232002 0.1232002 0.1232002), wk = 0.0028249 k( 125) = ( -0.1155002 0.1155002 0.1155002), wk = 0.0028249 k( 126) = ( -0.1078002 0.1078002 0.1078002), wk = 0.0028249 k( 127) = ( -0.1001001 0.1001001 0.1001001), wk = 0.0028249 k( 128) = ( -0.0924001 0.0924001 0.0924001), wk = 0.0028249 k( 129) = ( -0.0847001 0.0847001 0.0847001), wk = 0.0028249 k( 130) = ( -0.0770001 0.0770001 0.0770001), wk = 0.0028249 k( 131) = ( -0.0693001 0.0693001 0.0693001), wk = 0.0028249 k( 132) = ( -0.0616001 0.0616001 0.0616001), wk = 0.0028249 k( 133) = ( -0.0539001 0.0539001 0.0539001), wk = 0.0028249 k( 134) = ( -0.0462001 0.0462001 0.0462001), wk = 0.0028249 k( 135) = ( -0.0385001 0.0385001 0.0385001), wk = 0.0028249 k( 136) = ( -0.0308000 0.0308000 0.0308000), wk = 0.0028249 k( 137) = ( -0.0231000 0.0231000 0.0231000), wk = 0.0028249 k( 138) = ( -0.0154000 0.0154000 0.0154000), wk = 0.0028249 k( 139) = ( -0.0077000 0.0077000 0.0077000), wk = 0.0028249 k( 140) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028249 k( 141) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0028249 k( 142) = ( 0.0104167 0.0104167 -0.0104167), wk = 0.0028249 k( 143) = ( 0.0208333 0.0208333 -0.0208333), wk = 0.0028249 k( 144) = ( 0.0312500 0.0312500 -0.0312500), wk = 0.0028249 k( 145) = ( 0.0416667 0.0416667 -0.0416667), wk = 0.0028249 k( 146) = ( 0.0520833 0.0520833 -0.0520833), wk = 0.0028249 k( 147) = ( 0.0625000 0.0625000 -0.0625000), wk = 0.0028249 k( 148) = ( 0.0729167 0.0729167 -0.0729167), wk = 0.0028249 k( 149) = ( 0.0833333 0.0833333 -0.0833333), wk = 0.0028249 k( 150) = ( 0.0937500 0.0937500 -0.0937500), wk = 0.0028249 k( 151) = ( 0.1041667 0.1041667 -0.1041667), wk = 0.0028249 k( 152) = ( 0.1145833 0.1145833 -0.1145833), wk = 0.0028249 k( 153) = ( 0.1250000 0.1250000 -0.1250000), wk = 0.0028249 k( 154) = ( 0.1354167 0.1354167 -0.1354167), wk = 0.0028249 k( 155) = ( 0.1458333 0.1458333 -0.1458333), wk = 0.0028249 k( 156) = ( 0.1562500 0.1562500 -0.1562500), wk = 0.0028249 k( 157) = ( 0.1666667 0.1666667 -0.1666667), wk = 0.0028249 k( 158) = ( 0.1770833 0.1770833 -0.1770833), wk = 0.0028249 k( 159) = ( 0.1875000 0.1875000 -0.1875000), wk = 0.0028249 k( 160) = ( 0.1979167 0.1979167 -0.1979167), wk = 0.0028249 k( 161) = ( 0.2083333 0.2083333 -0.2083333), wk = 0.0028249 k( 162) = ( 0.2187500 0.2187500 -0.2187500), wk = 0.0028249 k( 163) = ( 0.2291667 0.2291667 -0.2291667), wk = 0.0028249 k( 164) = ( 0.2395833 0.2395833 -0.2395833), wk = 0.0028249 k( 165) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0028249 k( 166) = ( 0.2604167 0.2604167 -0.2604167), wk = 0.0028249 k( 167) = ( 0.2708333 0.2708333 -0.2708333), wk = 0.0028249 k( 168) = ( 0.2812500 0.2812500 -0.2812500), wk = 0.0028249 k( 169) = ( 0.2916667 0.2916667 -0.2916667), wk = 0.0028249 k( 170) = ( 0.3020833 0.3020833 -0.3020833), wk = 0.0028249 k( 171) = ( 0.3125000 0.3125000 -0.3125000), wk = 0.0028249 k( 172) = ( 0.3229167 0.3229167 -0.3229167), wk = 0.0028249 k( 173) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0028249 k( 174) = ( 0.3437500 0.3437500 -0.3437500), wk = 0.0028249 k( 175) = ( 0.3541667 0.3541667 -0.3541667), wk = 0.0028249 k( 176) = ( 0.3645833 0.3645833 -0.3645833), wk = 0.0028249 k( 177) = ( 0.3750000 0.3750000 -0.3750000), wk = 0.0028249 k( 178) = ( 0.3854167 0.3854167 -0.3854167), wk = 0.0028249 k( 179) = ( 0.3958333 0.3958333 -0.3958333), wk = 0.0028249 k( 180) = ( 0.4062500 0.4062500 -0.4062500), wk = 0.0028249 k( 181) = ( 0.4166667 0.4166667 -0.4166667), wk = 0.0028249 k( 182) = ( 0.4270833 0.4270833 -0.4270833), wk = 0.0028249 k( 183) = ( 0.4375000 0.4375000 -0.4375000), wk = 0.0028249 k( 184) = ( 0.4479167 0.4479167 -0.4479167), wk = 0.0028249 k( 185) = ( 0.4583333 0.4583333 -0.4583333), wk = 0.0028249 k( 186) = ( 0.4687500 0.4687500 -0.4687500), wk = 0.0028249 k( 187) = ( 0.4791667 0.4791667 -0.4791667), wk = 0.0028249 k( 188) = ( 0.4895833 0.4895833 -0.4895833), wk = 0.0028249 k( 189) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0028249 k( 190) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0028249 k( 191) = ( 0.4923334 0.5076666 -0.4923334), wk = 0.0028249 k( 192) = ( 0.4846667 0.5153333 -0.4846667), wk = 0.0028249 k( 193) = ( 0.4770001 0.5229999 -0.4770001), wk = 0.0028249 k( 194) = ( 0.4693335 0.5306665 -0.4693335), wk = 0.0028249 k( 195) = ( 0.4616669 0.5383331 -0.4616669), wk = 0.0028249 k( 196) = ( 0.4540002 0.5459998 -0.4540002), wk = 0.0028249 k( 197) = ( 0.4463336 0.5536664 -0.4463336), wk = 0.0028249 k( 198) = ( 0.4386670 0.5613330 -0.4386670), wk = 0.0028249 k( 199) = ( 0.4310003 0.5689997 -0.4310003), wk = 0.0028249 k( 200) = ( 0.4233337 0.5766663 -0.4233337), wk = 0.0028249 k( 201) = ( 0.4156671 0.5843329 -0.4156671), wk = 0.0028249 k( 202) = ( 0.4080005 0.5919995 -0.4080005), wk = 0.0028249 k( 203) = ( 0.4003338 0.5996662 -0.4003338), wk = 0.0028249 k( 204) = ( 0.3926672 0.6073328 -0.3926672), wk = 0.0028249 k( 205) = ( 0.3850006 0.6149994 -0.3850006), wk = 0.0028249 k( 206) = ( 0.3850006 0.6149994 -0.3850006), wk = 0.0028249 k( 207) = ( 0.3721672 0.6111661 -0.3721672), wk = 0.0028249 k( 208) = ( 0.3593339 0.6073328 -0.3593339), wk = 0.0028249 k( 209) = ( 0.3465005 0.6034995 -0.3465005), wk = 0.0028249 k( 210) = ( 0.3336672 0.5996662 -0.3336672), wk = 0.0028249 k( 211) = ( 0.3208338 0.5958329 -0.3208338), wk = 0.0028249 k( 212) = ( 0.3080005 0.5919995 -0.3080005), wk = 0.0028249 k( 213) = ( 0.2951671 0.5881662 -0.2951671), wk = 0.0028249 k( 214) = ( 0.2823337 0.5843329 -0.2823337), wk = 0.0028249 k( 215) = ( 0.2695004 0.5804996 -0.2695004), wk = 0.0028249 k( 216) = ( 0.2566671 0.5766663 -0.2566671), wk = 0.0028249 k( 217) = ( 0.2438337 0.5728330 -0.2438337), wk = 0.0028249 k( 218) = ( 0.2310003 0.5689997 -0.2310003), wk = 0.0028249 k( 219) = ( 0.2181670 0.5651663 -0.2181670), wk = 0.0028249 k( 220) = ( 0.2053336 0.5613330 -0.2053336), wk = 0.0028249 k( 221) = ( 0.1925003 0.5574997 -0.1925003), wk = 0.0028249 k( 222) = ( 0.1796669 0.5536664 -0.1796669), wk = 0.0028249 k( 223) = ( 0.1668336 0.5498331 -0.1668336), wk = 0.0028249 k( 224) = ( 0.1540002 0.5459998 -0.1540002), wk = 0.0028249 k( 225) = ( 0.1411669 0.5421665 -0.1411669), wk = 0.0028249 k( 226) = ( 0.1283335 0.5383331 -0.1283335), wk = 0.0028249 k( 227) = ( 0.1155002 0.5344998 -0.1155002), wk = 0.0028249 k( 228) = ( 0.1026668 0.5306665 -0.1026668), wk = 0.0028249 k( 229) = ( 0.0898335 0.5268332 -0.0898335), wk = 0.0028249 k( 230) = ( 0.0770001 0.5229999 -0.0770001), wk = 0.0028249 k( 231) = ( 0.0641668 0.5191666 -0.0641668), wk = 0.0028249 k( 232) = ( 0.0513334 0.5153333 -0.0513334), wk = 0.0028249 k( 233) = ( 0.0385001 0.5114999 -0.0385001), wk = 0.0028249 k( 234) = ( 0.0256667 0.5076666 -0.0256667), wk = 0.0028249 k( 235) = ( 0.0128334 0.5038333 -0.0128334), wk = 0.0028249 k( 236) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0028249 k( 237) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0028249 k( 238) = ( 0.0075758 0.4924242 0.0075758), wk = 0.0028249 k( 239) = ( 0.0151515 0.4848485 0.0151515), wk = 0.0028249 k( 240) = ( 0.0227273 0.4772727 0.0227273), wk = 0.0028249 k( 241) = ( 0.0303030 0.4696970 0.0303030), wk = 0.0028249 k( 242) = ( 0.0378788 0.4621212 0.0378788), wk = 0.0028249 k( 243) = ( 0.0454546 0.4545454 0.0454545), wk = 0.0028249 k( 244) = ( 0.0530303 0.4469697 0.0530303), wk = 0.0028249 k( 245) = ( 0.0606061 0.4393939 0.0606061), wk = 0.0028249 k( 246) = ( 0.0681818 0.4318182 0.0681818), wk = 0.0028249 k( 247) = ( 0.0757576 0.4242424 0.0757576), wk = 0.0028249 k( 248) = ( 0.0833333 0.4166667 0.0833333), wk = 0.0028249 k( 249) = ( 0.0909091 0.4090909 0.0909091), wk = 0.0028249 k( 250) = ( 0.0984848 0.4015151 0.0984849), wk = 0.0028249 k( 251) = ( 0.1060606 0.3939394 0.1060606), wk = 0.0028249 k( 252) = ( 0.1136364 0.3863636 0.1136364), wk = 0.0028249 k( 253) = ( 0.1212121 0.3787879 0.1212121), wk = 0.0028249 k( 254) = ( 0.1287879 0.3712121 0.1287879), wk = 0.0028249 k( 255) = ( 0.1363636 0.3636364 0.1363636), wk = 0.0028249 k( 256) = ( 0.1439394 0.3560606 0.1439394), wk = 0.0028249 k( 257) = ( 0.1515151 0.3484849 0.1515151), wk = 0.0028249 k( 258) = ( 0.1590909 0.3409091 0.1590909), wk = 0.0028249 k( 259) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0028249 k( 260) = ( 0.1742424 0.3257576 0.1742424), wk = 0.0028249 k( 261) = ( 0.1818182 0.3181818 0.1818182), wk = 0.0028249 k( 262) = ( 0.1893939 0.3106061 0.1893939), wk = 0.0028249 k( 263) = ( 0.1969697 0.3030303 0.1969697), wk = 0.0028249 k( 264) = ( 0.2045454 0.2954545 0.2045454), wk = 0.0028249 k( 265) = ( 0.2121212 0.2878788 0.2121212), wk = 0.0028249 k( 266) = ( 0.2196970 0.2803030 0.2196970), wk = 0.0028249 k( 267) = ( 0.2272727 0.2727273 0.2272727), wk = 0.0028249 k( 268) = ( 0.2348485 0.2651515 0.2348485), wk = 0.0028249 k( 269) = ( 0.2424242 0.2575758 0.2424242), wk = 0.0028249 k( 270) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0028249 k( 271) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0028249 k( 272) = ( 0.2571429 0.2571429 0.2351428), wk = 0.0028249 k( 273) = ( 0.2642857 0.2642857 0.2202857), wk = 0.0028249 k( 274) = ( 0.2714286 0.2714286 0.2054285), wk = 0.0028249 k( 275) = ( 0.2785714 0.2785714 0.1905713), wk = 0.0028249 k( 276) = ( 0.2857143 0.2857143 0.1757141), wk = 0.0028249 k( 277) = ( 0.2928571 0.2928571 0.1608570), wk = 0.0028249 k( 278) = ( 0.3000000 0.3000000 0.1459998), wk = 0.0028249 k( 279) = ( 0.3071429 0.3071429 0.1311426), wk = 0.0028249 k( 280) = ( 0.3142857 0.3142857 0.1162854), wk = 0.0028249 k( 281) = ( 0.3214286 0.3214286 0.1014282), wk = 0.0028249 k( 282) = ( 0.3285714 0.3285714 0.0865711), wk = 0.0028249 k( 283) = ( 0.3357143 0.3357143 0.0717139), wk = 0.0028249 k( 284) = ( 0.3428571 0.3428571 0.0568567), wk = 0.0028249 k( 285) = ( 0.3500000 0.3500000 0.0419995), wk = 0.0028249 k( 286) = ( 0.3571429 0.3571429 0.0271424), wk = 0.0028249 k( 287) = ( 0.3642857 0.3642857 0.0122852), wk = 0.0028249 k( 288) = ( 0.3714286 0.3714286 -0.0025720), wk = 0.0028249 k( 289) = ( 0.3785714 0.3785714 -0.0174292), wk = 0.0028249 k( 290) = ( 0.3857143 0.3857143 -0.0322863), wk = 0.0028249 k( 291) = ( 0.3928571 0.3928571 -0.0471435), wk = 0.0028249 k( 292) = ( 0.4000000 0.4000000 -0.0620007), wk = 0.0028249 k( 293) = ( 0.4071429 0.4071429 -0.0768579), wk = 0.0028249 k( 294) = ( 0.4142857 0.4142857 -0.0917150), wk = 0.0028249 k( 295) = ( 0.4214286 0.4214286 -0.1065722), wk = 0.0028249 k( 296) = ( 0.4285714 0.4285714 -0.1214294), wk = 0.0028249 k( 297) = ( 0.4357143 0.4357143 -0.1362866), wk = 0.0028249 k( 298) = ( 0.4428571 0.4428571 -0.1511437), wk = 0.0028249 k( 299) = ( 0.4500000 0.4500000 -0.1660009), wk = 0.0028249 k( 300) = ( 0.4571429 0.4571429 -0.1808581), wk = 0.0028249 k( 301) = ( 0.4642857 0.4642857 -0.1957153), wk = 0.0028249 k( 302) = ( 0.4714286 0.4714286 -0.2105724), wk = 0.0028249 k( 303) = ( 0.4785714 0.4785714 -0.2254296), wk = 0.0028249 k( 304) = ( 0.4857143 0.4857143 -0.2402868), wk = 0.0028249 k( 305) = ( 0.4928571 0.4928571 -0.2551440), wk = 0.0028249 k( 306) = ( 0.5000000 0.5000000 -0.2700011), wk = 0.0028249 k( 307) = ( 0.5000000 0.5000000 -0.2700011), wk = 0.0028249 k( 308) = ( 0.5000000 0.5000000 -0.2804556), wk = 0.0028249 k( 309) = ( 0.5000000 0.5000000 -0.2909101), wk = 0.0028249 k( 310) = ( 0.5000000 0.5000000 -0.3013646), wk = 0.0028249 k( 311) = ( 0.5000000 0.5000000 -0.3118191), wk = 0.0028249 k( 312) = ( 0.5000000 0.5000000 -0.3222736), wk = 0.0028249 k( 313) = ( 0.5000000 0.5000000 -0.3327281), wk = 0.0028249 k( 314) = ( 0.5000000 0.5000000 -0.3431826), wk = 0.0028249 k( 315) = ( 0.5000000 0.5000000 -0.3536371), wk = 0.0028249 k( 316) = ( 0.5000000 0.5000000 -0.3640916), wk = 0.0028249 k( 317) = ( 0.5000000 0.5000000 -0.3745461), wk = 0.0028249 k( 318) = ( 0.5000000 0.5000000 -0.3850006), wk = 0.0028249 k( 319) = ( 0.5000000 0.5000000 -0.3954551), wk = 0.0028249 k( 320) = ( 0.5000000 0.5000000 -0.4059096), wk = 0.0028249 k( 321) = ( 0.5000000 0.5000000 -0.4163640), wk = 0.0028249 k( 322) = ( 0.5000000 0.5000000 -0.4268185), wk = 0.0028249 k( 323) = ( 0.5000000 0.5000000 -0.4372730), wk = 0.0028249 k( 324) = ( 0.5000000 0.5000000 -0.4477275), wk = 0.0028249 k( 325) = ( 0.5000000 0.5000000 -0.4581820), wk = 0.0028249 k( 326) = ( 0.5000000 0.5000000 -0.4686365), wk = 0.0028249 k( 327) = ( 0.5000000 0.5000000 -0.4790910), wk = 0.0028249 k( 328) = ( 0.5000000 0.5000000 -0.4895455), wk = 0.0028249 k( 329) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0028249 k( 330) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0028249 k( 331) = ( 0.0104167 0.0104167 0.4895833), wk = 0.0028249 k( 332) = ( 0.0208333 0.0208333 0.4791667), wk = 0.0028249 k( 333) = ( 0.0312500 0.0312500 0.4687500), wk = 0.0028249 k( 334) = ( 0.0416667 0.0416667 0.4583333), wk = 0.0028249 k( 335) = ( 0.0520833 0.0520833 0.4479167), wk = 0.0028249 k( 336) = ( 0.0625000 0.0625000 0.4375000), wk = 0.0028249 k( 337) = ( 0.0729167 0.0729167 0.4270833), wk = 0.0028249 k( 338) = ( 0.0833333 0.0833333 0.4166667), wk = 0.0028249 k( 339) = ( 0.0937500 0.0937500 0.4062500), wk = 0.0028249 k( 340) = ( 0.1041667 0.1041667 0.3958333), wk = 0.0028249 k( 341) = ( 0.1145833 0.1145833 0.3854167), wk = 0.0028249 k( 342) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0028249 k( 343) = ( 0.1354167 0.1354167 0.3645833), wk = 0.0028249 k( 344) = ( 0.1458333 0.1458333 0.3541667), wk = 0.0028249 k( 345) = ( 0.1562500 0.1562500 0.3437500), wk = 0.0028249 k( 346) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0028249 k( 347) = ( 0.1770833 0.1770833 0.3229167), wk = 0.0028249 k( 348) = ( 0.1875000 0.1875000 0.3125000), wk = 0.0028249 k( 349) = ( 0.1979167 0.1979167 0.3020833), wk = 0.0028249 k( 350) = ( 0.2083333 0.2083333 0.2916667), wk = 0.0028249 k( 351) = ( 0.2187500 0.2187500 0.2812500), wk = 0.0028249 k( 352) = ( 0.2291667 0.2291667 0.2708333), wk = 0.0028249 k( 353) = ( 0.2395833 0.2395833 0.2604167), wk = 0.0028249 k( 354) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0028249 Dense grid: 51671 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 22859 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 166, 40) NL pseudopotentials 0.16 Mb ( 83, 124) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1436) G-vector shells 0.00 Mb ( 652) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.41 Mb ( 166, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.15 Mb ( 124, 2, 40) Check: negative/imaginary core charge= -0.000003 0.000000 The potential is recalculated from file : ./AlPO4.save/charge-density.dat Starting wfc are 48 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.5 secs Computing kpt #: 2 total cpu time spent up to now is 4.0 secs Computing kpt #: 3 total cpu time spent up to now is 4.5 secs Computing kpt #: 4 total cpu time spent up to now is 5.0 secs Computing kpt #: 5 total cpu time spent up to now is 5.5 secs Computing kpt #: 6 total cpu time spent up to now is 5.9 secs Computing kpt #: 7 total cpu time spent up to now is 6.4 secs Computing kpt #: 8 total cpu time spent up to now is 6.9 secs Computing kpt #: 9 total cpu time spent up to now is 7.4 secs Computing kpt #: 10 total cpu time spent up to now is 8.1 secs Computing kpt #: 11 total cpu time spent up to now is 8.8 secs Computing kpt #: 12 total cpu time spent up to now is 9.5 secs Computing kpt #: 13 total cpu time spent up to now is 10.0 secs Computing kpt #: 14 total cpu time spent up to now is 10.5 secs Computing kpt #: 15 total cpu time spent up to now is 11.0 secs Computing kpt #: 16 total cpu time spent up to now is 11.5 secs Computing kpt #: 17 total cpu time spent up to now is 12.1 secs Computing kpt #: 18 total cpu time spent up to now is 12.7 secs Computing kpt #: 19 total cpu time spent up to now is 13.2 secs Computing kpt #: 20 total cpu time spent up to now is 13.8 secs Computing kpt #: 21 total cpu time spent up to now is 14.3 secs Computing kpt #: 22 total cpu time spent up to now is 15.0 secs Computing kpt #: 23 total cpu time spent up to now is 15.5 secs Computing kpt #: 24 total cpu time spent up to now is 16.0 secs Computing kpt #: 25 total cpu time spent up to now is 16.7 secs Computing kpt #: 26 total cpu time spent up to now is 17.2 secs Computing kpt #: 27 total cpu time spent up to now is 17.7 secs Computing kpt #: 28 total cpu time spent up to now is 18.3 secs Computing kpt #: 29 total cpu time spent up to now is 18.8 secs Computing kpt #: 30 total cpu time spent up to now is 19.4 secs Computing kpt #: 31 total cpu time spent up to now is 19.9 secs Computing kpt #: 32 total cpu time spent up to now is 20.8 secs Computing kpt #: 33 total cpu time spent up to now is 21.3 secs Computing kpt #: 34 total cpu time spent up to now is 21.7 secs Computing kpt #: 35 total cpu time spent up to now is 22.1 secs Computing kpt #: 36 total cpu time spent up to now is 22.5 secs Computing kpt #: 37 total cpu time spent up to now is 23.0 secs Computing kpt #: 38 total cpu time spent up to now is 23.5 secs Computing kpt #: 39 total cpu time spent up to now is 23.9 secs Computing kpt #: 40 total cpu time spent up to now is 24.4 secs Computing kpt #: 41 total cpu time spent up to now is 24.8 secs Computing kpt #: 42 total cpu time spent up to now is 25.3 secs Computing kpt #: 43 total cpu time spent up to now is 25.7 secs Computing kpt #: 44 total cpu time spent up to now is 26.1 secs Computing kpt #: 45 total cpu time spent up to now is 26.6 secs Computing kpt #: 46 total cpu time spent up to now is 27.0 secs Computing kpt #: 47 total cpu time spent up to now is 27.4 secs Computing kpt #: 48 total cpu time spent up to now is 27.8 secs Computing kpt #: 49 total cpu time spent up to now is 28.3 secs Computing kpt #: 50 total cpu time spent up to now is 28.7 secs Computing kpt #: 51 total cpu time spent up to now is 29.1 secs Computing kpt #: 52 total cpu time spent up to now is 29.6 secs Computing kpt #: 53 total cpu time spent up to now is 30.0 secs Computing kpt #: 54 total cpu time spent up to now is 30.4 secs Computing kpt #: 55 total cpu time spent up to now is 30.8 secs Computing kpt #: 56 total cpu time spent up to now is 31.3 secs Computing kpt #: 57 total cpu time spent up to now is 31.7 secs Computing kpt #: 58 total cpu time spent up to now is 32.1 secs Computing kpt #: 59 total cpu time spent up to now is 32.6 secs Computing kpt #: 60 total cpu time spent up to now is 33.0 secs Computing kpt #: 61 total cpu time spent up to now is 33.5 secs Computing kpt #: 62 total cpu time spent up to now is 33.9 secs Computing kpt #: 63 total cpu time spent up to now is 34.3 secs Computing kpt #: 64 total cpu time spent up to now is 34.8 secs Computing kpt #: 65 total cpu time spent up to now is 35.2 secs Computing kpt #: 66 total cpu time spent up to now is 35.6 secs Computing kpt #: 67 total cpu time spent up to now is 36.1 secs Computing kpt #: 68 total cpu time spent up to now is 36.5 secs Computing kpt #: 69 total cpu time spent up to now is 36.9 secs Computing kpt #: 70 total cpu time spent up to now is 37.4 secs Computing kpt #: 71 total cpu time spent up to now is 37.8 secs Computing kpt #: 72 total cpu time spent up to now is 38.3 secs Computing kpt #: 73 total cpu time spent up to now is 38.7 secs Computing kpt #: 74 total cpu time spent up to now is 39.1 secs Computing kpt #: 75 total cpu time spent up to now is 39.5 secs Computing kpt #: 76 total cpu time spent up to now is 39.9 secs Computing kpt #: 77 total cpu time spent up to now is 40.3 secs Computing kpt #: 78 total cpu time spent up to now is 40.8 secs Computing kpt #: 79 total cpu time spent up to now is 41.2 secs Computing kpt #: 80 total cpu time spent up to now is 41.6 secs Computing kpt #: 81 total cpu time spent up to now is 42.1 secs Computing kpt #: 82 total cpu time spent up to now is 42.5 secs Computing kpt #: 83 total cpu time spent up to now is 42.9 secs Computing kpt #: 84 total cpu time spent up to now is 43.2 secs Computing kpt #: 85 total cpu time spent up to now is 43.6 secs Computing kpt #: 86 total cpu time spent up to now is 44.0 secs Computing kpt #: 87 total cpu time spent up to now is 44.4 secs Computing kpt #: 88 total cpu time spent up to now is 44.9 secs Computing kpt #: 89 total cpu time spent up to now is 45.3 secs Computing kpt #: 90 total cpu time spent up to now is 45.7 secs Computing kpt #: 91 total cpu time spent up to now is 46.1 secs Computing kpt #: 92 total cpu time spent up to now is 46.5 secs Computing kpt #: 93 total cpu time spent up to now is 47.0 secs Computing kpt #: 94 total cpu time spent up to now is 47.4 secs Computing kpt #: 95 total cpu time spent up to now is 47.8 secs Computing kpt #: 96 total cpu time spent up to now is 48.3 secs Computing kpt #: 97 total cpu time spent up to now is 48.7 secs Computing kpt #: 98 total cpu time spent up to now is 49.1 secs Computing kpt #: 99 total cpu time spent up to now is 49.5 secs Computing kpt #: 100 total cpu time spent up to now is 50.0 secs Computing kpt #: 101 total cpu time spent up to now is 50.4 secs Computing kpt #: 102 total cpu time spent up to now is 50.9 secs Computing kpt #: 103 total cpu time spent up to now is 51.3 secs Computing kpt #: 104 total cpu time spent up to now is 51.7 secs Computing kpt #: 105 total cpu time spent up to now is 52.1 secs Computing kpt #: 106 total cpu time spent up to now is 52.5 secs Computing kpt #: 107 total cpu time spent up to now is 53.0 secs Computing kpt #: 108 total cpu time spent up to now is 53.4 secs Computing kpt #: 109 total cpu time spent up to now is 53.9 secs Computing kpt #: 110 total cpu time spent up to now is 54.5 secs Computing kpt #: 111 total cpu time spent up to now is 54.9 secs Computing kpt #: 112 total cpu time spent up to now is 55.4 secs Computing kpt #: 113 total cpu time spent up to now is 55.9 secs Computing kpt #: 114 total cpu time spent up to now is 56.6 secs Computing kpt #: 115 total cpu time spent up to now is 57.0 secs Computing kpt #: 116 total cpu time spent up to now is 57.6 secs Computing kpt #: 117 total cpu time spent up to now is 58.2 secs Computing kpt #: 118 total cpu time spent up to now is 58.7 secs Computing kpt #: 119 total cpu time spent up to now is 59.3 secs Computing kpt #: 120 total cpu time spent up to now is 59.8 secs Computing kpt #: 121 total cpu time spent up to now is 60.4 secs Computing kpt #: 122 total cpu time spent up to now is 61.1 secs Computing kpt #: 123 total cpu time spent up to now is 61.6 secs Computing kpt #: 124 total cpu time spent up to now is 62.3 secs Computing kpt #: 125 total cpu time spent up to now is 63.0 secs Computing kpt #: 126 total cpu time spent up to now is 63.7 secs Computing kpt #: 127 total cpu time spent up to now is 64.5 secs Computing kpt #: 128 total cpu time spent up to now is 65.0 secs Computing kpt #: 129 total cpu time spent up to now is 65.7 secs Computing kpt #: 130 total cpu time spent up to now is 66.5 secs Computing kpt #: 131 total cpu time spent up to now is 67.0 secs Computing kpt #: 132 total cpu time spent up to now is 67.5 secs Computing kpt #: 133 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 68.6 secs Computing kpt #: 134 total cpu time spent up to now is 69.2 secs Computing kpt #: 135 total cpu time spent up to now is 69.7 secs Computing kpt #: 136 total cpu time spent up to now is 70.5 secs Computing kpt #: 137 total cpu time spent up to now is 71.1 secs Computing kpt #: 138 total cpu time spent up to now is 71.6 secs Computing kpt #: 139 total cpu time spent up to now is 72.0 secs Computing kpt #: 140 total cpu time spent up to now is 72.5 secs Computing kpt #: 141 total cpu time spent up to now is 73.0 secs Computing kpt #: 142 total cpu time spent up to now is 73.5 secs Computing kpt #: 143 total cpu time spent up to now is 74.0 secs Computing kpt #: 144 total cpu time spent up to now is 74.5 secs Computing kpt #: 145 total cpu time spent up to now is 75.1 secs Computing kpt #: 146 total cpu time spent up to now is 75.6 secs Computing kpt #: 147 total cpu time spent up to now is 76.1 secs Computing kpt #: 148 total cpu time spent up to now is 76.6 secs Computing kpt #: 149 total cpu time spent up to now is 77.1 secs Computing kpt #: 150 total cpu time spent up to now is 77.6 secs Computing kpt #: 151 total cpu time spent up to now is 78.2 secs Computing kpt #: 152 total cpu time spent up to now is 78.7 secs Computing kpt #: 153 total cpu time spent up to now is 79.2 secs Computing kpt #: 154 total cpu time spent up to now is 79.7 secs Computing kpt #: 155 total cpu time spent up to now is 80.2 secs Computing kpt #: 156 total cpu time spent up to now is 80.7 secs Computing kpt #: 157 total cpu time spent up to now is 81.3 secs Computing kpt #: 158 total cpu time spent up to now is 81.9 secs Computing kpt #: 159 total cpu time spent up to now is 82.7 secs Computing kpt #: 160 total cpu time spent up to now is 83.4 secs Computing kpt #: 161 total cpu time spent up to now is 84.2 secs Computing kpt #: 162 total cpu time spent up to now is 84.9 secs Computing kpt #: 163 total cpu time spent up to now is 85.6 secs Computing kpt #: 164 total cpu time spent up to now is 86.2 secs Computing kpt #: 165 total cpu time spent up to now is 86.8 secs Computing kpt #: 166 total cpu time spent up to now is 87.5 secs Computing kpt #: 167 total cpu time spent up to now is 88.0 secs Computing kpt #: 168 total cpu time spent up to now is 88.6 secs Computing kpt #: 169 total cpu time spent up to now is 89.1 secs Computing kpt #: 170 total cpu time spent up to now is 89.5 secs Computing kpt #: 171 total cpu time spent up to now is 89.9 secs Computing kpt #: 172 total cpu time spent up to now is 90.3 secs Computing kpt #: 173 total cpu time spent up to now is 90.7 secs Computing kpt #: 174 total cpu time spent up to now is 91.1 secs Computing kpt #: 175 total cpu time spent up to now is 91.5 secs Computing kpt #: 176 total cpu time spent up to now is 91.9 secs Computing kpt #: 177 total cpu time spent up to now is 92.3 secs Computing kpt #: 178 total cpu time spent up to now is 92.7 secs Computing kpt #: 179 total cpu time spent up to now is 93.1 secs Computing kpt #: 180 total cpu time spent up to now is 93.5 secs Computing kpt #: 181 total cpu time spent up to now is 93.9 secs Computing kpt #: 182 total cpu time spent up to now is 94.3 secs Computing kpt #: 183 total cpu time spent up to now is 94.7 secs Computing kpt #: 184 total cpu time spent up to now is 95.1 secs Computing kpt #: 185 total cpu time spent up to now is 95.5 secs Computing kpt #: 186 total cpu time spent up to now is 95.8 secs Computing kpt #: 187 total cpu time spent up to now is 96.2 secs Computing kpt #: 188 total cpu time spent up to now is 96.6 secs Computing kpt #: 189 total cpu time spent up to now is 97.0 secs Computing kpt #: 190 total cpu time spent up to now is 97.4 secs Computing kpt #: 191 total cpu time spent up to now is 97.7 secs Computing kpt #: 192 total cpu time spent up to now is 98.1 secs Computing kpt #: 193 total cpu time spent up to now is 98.6 secs Computing kpt #: 194 total cpu time spent up to now is 98.9 secs Computing kpt #: 195 total cpu time spent up to now is 99.3 secs Computing kpt #: 196 total cpu time spent up to now is 99.8 secs Computing kpt #: 197 total cpu time spent up to now is 100.2 secs Computing kpt #: 198 total cpu time spent up to now is 100.6 secs Computing kpt #: 199 total cpu time spent up to now is 101.0 secs Computing kpt #: 200 total cpu time spent up to now is 101.4 secs Computing kpt #: 201 total cpu time spent up to now is 101.8 secs Computing kpt #: 202 total cpu time spent up to now is 102.2 secs Computing kpt #: 203 total cpu time spent up to now is 102.6 secs Computing kpt #: 204 total cpu time spent up to now is 103.0 secs Computing kpt #: 205 total cpu time spent up to now is 103.4 secs Computing kpt #: 206 total cpu time spent up to now is 103.8 secs Computing kpt #: 207 total cpu time spent up to now is 104.3 secs Computing kpt #: 208 total cpu time spent up to now is 104.7 secs Computing kpt #: 209 total cpu time spent up to now is 105.1 secs Computing kpt #: 210 total cpu time spent up to now is 105.5 secs Computing kpt #: 211 total cpu time spent up to now is 105.9 secs Computing kpt #: 212 total cpu time spent up to now is 106.4 secs Computing kpt #: 213 total cpu time spent up to now is 106.8 secs Computing kpt #: 214 total cpu time spent up to now is 107.3 secs Computing kpt #: 215 total cpu time spent up to now is 107.7 secs Computing kpt #: 216 total cpu time spent up to now is 108.1 secs Computing kpt #: 217 total cpu time spent up to now is 108.5 secs Computing kpt #: 218 total cpu time spent up to now is 108.9 secs Computing kpt #: 219 total cpu time spent up to now is 109.3 secs Computing kpt #: 220 total cpu time spent up to now is 109.7 secs Computing kpt #: 221 total cpu time spent up to now is 110.2 secs Computing kpt #: 222 total cpu time spent up to now is 110.8 secs Computing kpt #: 223 total cpu time spent up to now is 111.5 secs Computing kpt #: 224 total cpu time spent up to now is 112.0 secs Computing kpt #: 225 total cpu time spent up to now is 112.4 secs Computing kpt #: 226 total cpu time spent up to now is 112.9 secs Computing kpt #: 227 total cpu time spent up to now is 113.3 secs Computing kpt #: 228 total cpu time spent up to now is 113.7 secs Computing kpt #: 229 total cpu time spent up to now is 114.1 secs Computing kpt #: 230 total cpu time spent up to now is 114.6 secs Computing kpt #: 231 total cpu time spent up to now is 115.0 secs Computing kpt #: 232 total cpu time spent up to now is 115.5 secs Computing kpt #: 233 total cpu time spent up to now is 115.9 secs Computing kpt #: 234 total cpu time spent up to now is 116.3 secs Computing kpt #: 235 total cpu time spent up to now is 116.7 secs Computing kpt #: 236 total cpu time spent up to now is 117.2 secs Computing kpt #: 237 total cpu time spent up to now is 117.6 secs Computing kpt #: 238 total cpu time spent up to now is 118.1 secs Computing kpt #: 239 total cpu time spent up to now is 118.5 secs Computing kpt #: 240 total cpu time spent up to now is 118.9 secs Computing kpt #: 241 total cpu time spent up to now is 119.4 secs Computing kpt #: 242 total cpu time spent up to now is 119.9 secs Computing kpt #: 243 total cpu time spent up to now is 120.3 secs Computing kpt #: 244 total cpu time spent up to now is 120.8 secs Computing kpt #: 245 total cpu time spent up to now is 121.3 secs Computing kpt #: 246 total cpu time spent up to now is 121.7 secs Computing kpt #: 247 total cpu time spent up to now is 122.1 secs Computing kpt #: 248 total cpu time spent up to now is 122.6 secs Computing kpt #: 249 total cpu time spent up to now is 123.0 secs Computing kpt #: 250 total cpu time spent up to now is 123.4 secs Computing kpt #: 251 total cpu time spent up to now is 123.9 secs Computing kpt #: 252 total cpu time spent up to now is 124.3 secs Computing kpt #: 253 total cpu time spent up to now is 124.7 secs Computing kpt #: 254 total cpu time spent up to now is 125.2 secs Computing kpt #: 255 total cpu time spent up to now is 125.7 secs Computing kpt #: 256 total cpu time spent up to now is 126.1 secs Computing kpt #: 257 total cpu time spent up to now is 126.5 secs Computing kpt #: 258 total cpu time spent up to now is 126.9 secs Computing kpt #: 259 total cpu time spent up to now is 127.4 secs Computing kpt #: 260 total cpu time spent up to now is 127.8 secs Computing kpt #: 261 total cpu time spent up to now is 128.3 secs Computing kpt #: 262 total cpu time spent up to now is 128.7 secs Computing kpt #: 263 total cpu time spent up to now is 129.1 secs Computing kpt #: 264 total cpu time spent up to now is 129.6 secs Computing kpt #: 265 total cpu time spent up to now is 130.1 secs Computing kpt #: 266 total cpu time spent up to now is 130.5 secs Computing kpt #: 267 total cpu time spent up to now is 131.0 secs Computing kpt #: 268 total cpu time spent up to now is 131.5 secs Computing kpt #: 269 total cpu time spent up to now is 131.9 secs Computing kpt #: 270 total cpu time spent up to now is 132.3 secs Computing kpt #: 271 total cpu time spent up to now is 132.7 secs Computing kpt #: 272 total cpu time spent up to now is 133.1 secs Computing kpt #: 273 total cpu time spent up to now is 133.5 secs Computing kpt #: 274 total cpu time spent up to now is 133.9 secs Computing kpt #: 275 total cpu time spent up to now is 134.4 secs Computing kpt #: 276 total cpu time spent up to now is 134.9 secs Computing kpt #: 277 total cpu time spent up to now is 135.3 secs Computing kpt #: 278 total cpu time spent up to now is 135.7 secs Computing kpt #: 279 total cpu time spent up to now is 136.1 secs Computing kpt #: 280 total cpu time spent up to now is 136.5 secs Computing kpt #: 281 total cpu time spent up to now is 137.0 secs Computing kpt #: 282 total cpu time spent up to now is 137.4 secs Computing kpt #: 283 total cpu time spent up to now is 137.9 secs Computing kpt #: 284 total cpu time spent up to now is 138.3 secs Computing kpt #: 285 total cpu time spent up to now is 138.7 secs Computing kpt #: 286 total cpu time spent up to now is 139.1 secs Computing kpt #: 287 total cpu time spent up to now is 139.5 secs Computing kpt #: 288 total cpu time spent up to now is 140.0 secs Computing kpt #: 289 total cpu time spent up to now is 140.4 secs Computing kpt #: 290 total cpu time spent up to now is 140.9 secs Computing kpt #: 291 total cpu time spent up to now is 141.3 secs Computing kpt #: 292 total cpu time spent up to now is 141.8 secs Computing kpt #: 293 total cpu time spent up to now is 142.2 secs Computing kpt #: 294 total cpu time spent up to now is 142.6 secs Computing kpt #: 295 total cpu time spent up to now is 143.1 secs Computing kpt #: 296 total cpu time spent up to now is 143.5 secs Computing kpt #: 297 total cpu time spent up to now is 143.9 secs Computing kpt #: 298 total cpu time spent up to now is 144.4 secs Computing kpt #: 299 total cpu time spent up to now is 144.8 secs Computing kpt #: 300 total cpu time spent up to now is 145.3 secs Computing kpt #: 301 total cpu time spent up to now is 145.7 secs Computing kpt #: 302 total cpu time spent up to now is 146.1 secs Computing kpt #: 303 total cpu time spent up to now is 146.6 secs Computing kpt #: 304 total cpu time spent up to now is 147.0 secs Computing kpt #: 305 total cpu time spent up to now is 147.4 secs Computing kpt #: 306 total cpu time spent up to now is 147.8 secs Computing kpt #: 307 total cpu time spent up to now is 148.3 secs Computing kpt #: 308 total cpu time spent up to now is 148.7 secs Computing kpt #: 309 total cpu time spent up to now is 149.1 secs Computing kpt #: 310 total cpu time spent up to now is 149.5 secs Computing kpt #: 311 total cpu time spent up to now is 149.9 secs Computing kpt #: 312 total cpu time spent up to now is 150.3 secs Computing kpt #: 313 total cpu time spent up to now is 150.8 secs Computing kpt #: 314 total cpu time spent up to now is 151.2 secs Computing kpt #: 315 total cpu time spent up to now is 151.6 secs Computing kpt #: 316 total cpu time spent up to now is 152.0 secs Computing kpt #: 317 total cpu time spent up to now is 152.4 secs Computing kpt #: 318 total cpu time spent up to now is 152.8 secs Computing kpt #: 319 total cpu time spent up to now is 153.2 secs Computing kpt #: 320 total cpu time spent up to now is 153.6 secs Computing kpt #: 321 total cpu time spent up to now is 154.0 secs Computing kpt #: 322 total cpu time spent up to now is 154.4 secs Computing kpt #: 323 total cpu time spent up to now is 154.8 secs Computing kpt #: 324 total cpu time spent up to now is 155.2 secs Computing kpt #: 325 total cpu time spent up to now is 155.6 secs Computing kpt #: 326 total cpu time spent up to now is 156.0 secs Computing kpt #: 327 total cpu time spent up to now is 156.4 secs Computing kpt #: 328 total cpu time spent up to now is 156.8 secs Computing kpt #: 329 total cpu time spent up to now is 157.2 secs Computing kpt #: 330 total cpu time spent up to now is 157.7 secs Computing kpt #: 331 total cpu time spent up to now is 158.1 secs Computing kpt #: 332 total cpu time spent up to now is 158.5 secs Computing kpt #: 333 total cpu time spent up to now is 158.9 secs Computing kpt #: 334 total cpu time spent up to now is 159.4 secs Computing kpt #: 335 total cpu time spent up to now is 159.8 secs Computing kpt #: 336 total cpu time spent up to now is 160.2 secs Computing kpt #: 337 total cpu time spent up to now is 160.7 secs Computing kpt #: 338 total cpu time spent up to now is 161.1 secs Computing kpt #: 339 total cpu time spent up to now is 161.5 secs Computing kpt #: 340 total cpu time spent up to now is 162.0 secs Computing kpt #: 341 total cpu time spent up to now is 162.4 secs Computing kpt #: 342 total cpu time spent up to now is 162.8 secs Computing kpt #: 343 total cpu time spent up to now is 163.3 secs Computing kpt #: 344 total cpu time spent up to now is 163.7 secs Computing kpt #: 345 total cpu time spent up to now is 164.2 secs Computing kpt #: 346 total cpu time spent up to now is 164.9 secs Computing kpt #: 347 total cpu time spent up to now is 165.3 secs Computing kpt #: 348 total cpu time spent up to now is 165.7 secs Computing kpt #: 349 total cpu time spent up to now is 166.1 secs Computing kpt #: 350 total cpu time spent up to now is 166.5 secs Computing kpt #: 351 total cpu time spent up to now is 166.9 secs Computing kpt #: 352 total cpu time spent up to now is 167.3 secs Computing kpt #: 353 total cpu time spent up to now is 167.7 secs Computing kpt #: 354 total cpu time spent up to now is 168.2 secs ethr = 3.13E-08, avg # of iterations = 19.8 total cpu time spent up to now is 168.2 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2845 PWs) bands (ev): -15.8057 -15.8057 -13.9699 -13.9699 -13.9672 -13.9672 -13.4564 -13.4564 -5.1720 -5.1720 -2.2278 -2.2278 -2.2196 -2.2196 -1.4625 -1.4625 -0.1259 -0.1259 -0.0053 -0.0053 1.1465 1.1465 1.1491 1.1491 1.5589 1.5589 1.9928 1.9928 2.0125 2.0125 2.3887 2.3887 5.0083 5.0083 7.6514 7.6514 9.1510 9.1510 10.8350 10.8350 k = 0.0000 0.0000 0.0151 ( 2841 PWs) bands (ev): -15.8052 -15.8052 -13.9701 -13.9701 -13.9674 -13.9674 -13.4568 -13.4567 -5.1724 -5.1723 -2.2280 -2.2277 -2.2195 -2.2195 -1.4622 -1.4617 -0.1261 -0.1259 -0.0051 -0.0047 1.1467 1.1475 1.1496 1.1501 1.5595 1.5601 1.9908 1.9916 2.0109 2.0110 2.3879 2.3887 5.0112 5.0113 7.6513 7.6518 9.1517 9.1519 10.8341 10.8350 k = 0.0000 0.0000 0.0302 ( 2841 PWs) bands (ev): -15.8037 -15.8037 -13.9708 -13.9708 -13.9679 -13.9679 -13.4578 -13.4577 -5.1734 -5.1733 -2.2292 -2.2287 -2.2185 -2.2183 -1.4608 -1.4598 -0.1265 -0.1260 -0.0040 -0.0033 1.1471 1.1487 1.1528 1.1538 1.5620 1.5632 1.9849 1.9865 2.0073 2.0075 2.3866 2.3881 5.0202 5.0203 7.6517 7.6526 9.1541 9.1544 10.8320 10.8339 k = 0.0000 0.0000 0.0453 ( 2833 PWs) bands (ev): -15.8011 -15.8011 -13.9721 -13.9720 -13.9688 -13.9687 -13.4596 -13.4594 -5.1750 -5.1750 -2.2324 -2.2317 -2.2155 -2.2150 -1.4583 -1.4569 -0.1271 -0.1265 -0.0020 -0.0010 1.1474 1.1497 1.1587 1.1602 1.5664 1.5681 1.9735 1.9761 2.0032 2.0036 2.3846 2.3867 5.0349 5.0351 7.6524 7.6537 9.1580 9.1584 10.8283 10.8312 k = 0.0000 0.0000 0.0603 ( 2837 PWs) bands (ev): -15.7975 -15.7975 -13.9742 -13.9740 -13.9697 -13.9696 -13.4620 -13.4617 -5.1773 -5.1773 -2.2377 -2.2368 -2.2103 -2.2095 -1.4548 -1.4529 -0.1281 -0.1273 0.0012 0.0025 1.1479 1.1508 1.1670 1.1690 1.5726 1.5749 1.9565 1.9598 1.9993 2.0000 2.3819 2.3846 5.0551 5.0555 7.6534 7.6551 9.1634 9.1640 10.8225 10.8264 k = 0.0000 0.0000 0.0754 ( 2833 PWs) bands (ev): -15.7929 -15.7929 -13.9769 -13.9767 -13.9707 -13.9706 -13.4651 -13.4648 -5.1803 -5.1802 -2.2447 -2.2436 -2.2032 -2.2021 -1.4504 -1.4481 -0.1295 -0.1286 0.0057 0.0072 1.1486 1.1522 1.1774 1.1798 1.5805 1.5834 1.9346 1.9385 1.9955 1.9964 2.3785 2.3818 5.0806 5.0810 7.6546 7.6568 9.1703 9.1710 10.8144 10.8190 k = 0.0000 0.0000 0.0905 ( 2825 PWs) bands (ev): -15.7873 -15.7873 -13.9803 -13.9801 -13.9719 -13.9717 -13.4689 -13.4685 -5.1839 -5.1838 -2.2533 -2.2521 -2.1942 -2.1929 -1.4451 -1.4424 -0.1316 -0.1306 0.0117 0.0135 1.1497 1.1540 1.1895 1.1924 1.5902 1.5936 1.9085 1.9130 1.9914 1.9927 2.3744 2.3783 5.1109 5.1114 7.6561 7.6587 9.1785 9.1794 10.8039 10.8092 k = 0.0000 0.0000 0.1056 ( 2828 PWs) bands (ev): -15.7807 -15.7807 -13.9844 -13.9842 -13.9732 -13.9730 -13.4734 -13.4729 -5.1881 -5.1879 -2.2633 -2.2619 -2.1835 -2.1819 -1.4392 -1.4361 -0.1343 -0.1331 0.0194 0.0213 1.1512 1.1561 1.2030 1.2062 1.6014 1.6053 1.8792 1.8843 1.9871 1.9885 2.3697 2.3739 5.1456 5.1462 7.6576 7.6607 9.1878 9.1889 10.7913 10.7972 k = 0.0000 0.0000 0.1207 ( 2836 PWs) bands (ev): -15.7732 -15.7732 -13.9891 -13.9888 -13.9746 -13.9744 -13.4785 -13.4780 -5.1928 -5.1927 -2.2747 -2.2732 -2.1710 -2.1691 -1.4328 -1.4293 -0.1375 -0.1363 0.0287 0.0307 1.1530 1.1585 1.2172 1.2207 1.6140 1.6184 1.8475 1.8531 1.9824 1.9841 2.3643 2.3689 5.1841 5.1848 7.6591 7.6627 9.1983 9.1995 10.7766 10.7831 k = 0.0000 0.0000 0.1358 ( 2836 PWs) bands (ev): -15.7646 -15.7646 -13.9944 -13.9941 -13.9762 -13.9759 -13.4843 -13.4837 -5.1981 -5.1980 -2.2873 -2.2857 -2.1566 -2.1545 -1.4260 -1.4221 -0.1411 -0.1399 0.0395 0.0417 1.1554 1.1615 1.2316 1.2354 1.6277 1.6327 1.8146 1.8208 1.9775 1.9794 2.3582 2.3631 5.2261 5.2269 7.6605 7.6645 9.2097 9.2110 10.7602 10.7672 k = 0.0000 0.0000 0.1508 ( 2832 PWs) bands (ev): -15.7551 -15.7551 -14.0002 -13.9999 -13.9779 -13.9776 -13.4907 -13.4901 -5.2040 -5.2038 -2.3011 -2.2994 -2.1404 -2.1381 -1.4189 -1.4147 -0.1450 -0.1437 0.0519 0.0542 1.1582 1.1649 1.2455 1.2495 1.6418 1.6474 1.7820 1.7888 1.9725 1.9746 2.3515 2.3567 5.2710 5.2718 7.6616 7.6662 9.2219 9.2232 10.7422 10.7497 k = 0.0000 0.0000 0.1659 ( 2832 PWs) bands (ev): -15.7447 -15.7447 -14.0067 -14.0063 -13.9798 -13.9794 -13.4978 -13.4971 -5.2103 -5.2101 -2.3160 -2.3142 -2.1223 -2.1199 -1.4117 -1.4073 -0.1489 -0.1477 0.0656 0.0680 1.1615 1.1688 1.2578 1.2619 1.6551 1.6609 1.7523 1.7597 1.9674 1.9698 2.3443 2.3496 5.3183 5.3192 7.6623 7.6674 9.2347 9.2361 10.7228 10.7307 k = 0.0000 0.0000 0.1810 ( 2836 PWs) bands (ev): -15.7334 -15.7334 -14.0136 -14.0132 -13.9817 -13.9814 -13.5055 -13.5048 -5.2171 -5.2169 -2.3319 -2.3300 -2.1024 -2.0998 -1.4047 -1.3999 -0.1527 -0.1516 0.0804 0.0830 1.1651 1.1730 1.2673 1.2715 1.6634 1.6684 1.7318 1.7386 1.9627 1.9652 2.3365 2.3420 5.3676 5.3685 7.6625 7.6682 9.2479 9.2493 10.7021 10.7105 k = 0.0000 0.0000 0.1961 ( 2836 PWs) bands (ev): -15.7212 -15.7212 -14.0211 -14.0206 -13.9838 -13.9834 -13.5138 -13.5130 -5.2243 -5.2241 -2.3486 -2.3467 -2.0806 -2.0778 -1.3978 -1.3928 -0.1562 -0.1551 0.0961 0.0989 1.1691 1.1776 1.2727 1.2768 1.6600 1.6623 1.7298 1.7335 1.9585 1.9611 2.3282 2.3339 5.4183 5.4192 7.6621 7.6683 9.2614 9.2628 10.6803 10.6891 k = 0.0000 0.0000 0.2112 ( 2836 PWs) bands (ev): -15.7081 -15.7081 -14.0291 -14.0286 -13.9860 -13.9855 -13.5227 -13.5219 -5.2319 -5.2317 -2.3662 -2.3642 -2.0570 -2.0541 -1.3913 -1.3861 -0.1592 -0.1581 0.1125 0.1154 1.1730 1.1822 1.2725 1.2766 1.6466 1.6498 1.7413 1.7432 1.9554 1.9579 2.3196 2.3255 5.4700 5.4710 7.6609 7.6676 9.2750 9.2764 10.6576 10.6668 k = 0.0000 0.0000 0.2263 ( 2836 PWs) bands (ev): -15.6942 -15.6942 -14.0375 -14.0370 -13.9882 -13.9878 -13.5321 -13.5313 -5.2398 -5.2396 -2.3845 -2.3824 -2.0315 -2.0285 -1.3853 -1.3799 -0.1614 -0.1605 0.1293 0.1324 1.1764 1.1864 1.2662 1.2702 1.6347 1.6391 1.7571 1.7589 1.9539 1.9561 2.3108 2.3168 5.5224 5.5234 7.6587 7.6660 9.2886 9.2899 10.6341 10.6437 k = 0.0000 0.0000 0.2414 ( 2842 PWs) bands (ev): -15.6795 -15.6795 -14.0464 -14.0459 -13.9905 -13.9900 -13.5421 -13.5412 -5.2480 -5.2477 -2.4033 -2.4013 -2.0043 -2.0012 -1.3800 -1.3744 -0.1628 -0.1620 0.1463 0.1496 1.1780 1.1887 1.2545 1.2583 1.6289 1.6338 1.7737 1.7753 1.9548 1.9566 2.3019 2.3079 5.5750 5.5760 7.6556 7.6634 9.3020 9.3031 10.6100 10.6199 k = 0.0000 0.0000 0.2564 ( 2834 PWs) bands (ev): -15.6640 -15.6640 -14.0558 -14.0553 -13.9929 -13.9924 -13.5526 -13.5517 -5.2564 -5.2562 -2.4227 -2.4206 -1.9754 -1.9721 -1.3753 -1.3696 -0.1632 -0.1625 0.1631 0.1666 1.1748 1.1857 1.2415 1.2447 1.6296 1.6347 1.7891 1.7906 1.9589 1.9601 2.2930 2.2991 5.6274 5.6285 7.6513 7.6598 9.3150 9.3160 10.5855 10.5956 k = 0.0000 0.0000 0.2715 ( 2838 PWs) bands (ev): -15.6478 -15.6477 -14.0656 -14.0650 -13.9953 -13.9947 -13.5636 -13.5627 -5.2651 -5.2648 -2.4425 -2.4404 -1.9448 -1.9415 -1.3715 -1.3657 -0.1624 -0.1620 0.1794 0.1831 1.1622 1.1716 1.2342 1.2356 1.6359 1.6408 1.8015 1.8039 1.9668 1.9680 2.2843 2.2905 5.6794 5.6803 7.6459 7.6549 9.3274 9.3282 10.5607 10.5710 k = 0.0000 0.0000 0.2866 ( 2840 PWs) bands (ev): -15.6308 -15.6308 -14.0757 -14.0752 -13.9977 -13.9971 -13.5751 -13.5741 -5.2738 -5.2735 -2.4625 -2.4604 -1.9127 -1.9092 -1.3685 -1.3626 -0.1604 -0.1602 0.1948 0.1987 1.1391 1.1466 1.2326 1.2352 1.6463 1.6509 1.8105 1.8146 1.9785 1.9808 2.2761 2.2822 5.7304 5.7313 7.6394 7.6490 9.3389 9.3396 10.5358 10.5462 k = 0.0000 0.0000 0.3017 ( 2840 PWs) bands (ev): -15.6133 -15.6133 -14.0863 -14.0858 -14.0001 -13.9995 -13.5869 -13.5859 -5.2826 -5.2823 -2.4828 -2.4807 -1.8791 -1.8756 -1.3664 -1.3604 -0.1572 -0.1571 0.2089 0.2131 1.1094 1.1160 1.2350 1.2391 1.6594 1.6635 1.8165 1.8225 1.9941 1.9978 2.2687 2.2747 5.7802 5.7811 7.6317 7.6419 9.3493 9.3501 10.5110 10.5214 k = 0.0000 0.0000 0.3168 ( 2850 PWs) bands (ev): -15.5951 -15.5951 -14.0972 -14.0967 -14.0025 -14.0019 -13.5992 -13.5981 -5.2915 -5.2912 -2.5031 -2.5011 -1.8442 -1.8406 -1.3652 -1.3592 -0.1528 -0.1525 0.2214 0.2258 1.0769 1.0833 1.2394 1.2444 1.6739 1.6773 1.8206 1.8283 2.0131 2.0179 2.2623 2.2682 5.8286 5.8294 7.6230 7.6338 9.3582 9.3593 10.4865 10.4969 k = 0.0000 0.0000 0.3319 ( 2842 PWs) bands (ev): -15.5764 -15.5763 -14.1085 -14.1079 -14.0048 -14.0042 -13.6117 -13.6107 -5.3004 -5.3000 -2.5235 -2.5215 -1.8081 -1.8043 -1.3650 -1.3589 -0.1470 -0.1465 0.2317 0.2365 1.0438 1.0503 1.2447 1.2501 1.6886 1.6913 1.8239 1.8332 2.0342 2.0401 2.2575 2.2630 5.8751 5.8758 7.6135 7.6248 9.3653 9.3670 10.4626 10.4728 k = 0.0000 0.0000 0.3469 ( 2848 PWs) bands (ev): -15.5571 -15.5571 -14.1200 -14.1195 -14.0071 -14.0065 -13.6245 -13.6235 -5.3091 -5.3088 -2.5438 -2.5418 -1.7709 -1.7671 -1.3655 -1.3595 -0.1399 -0.1390 0.2396 0.2446 1.0115 1.0183 1.2501 1.2557 1.7024 1.7045 1.8277 1.8383 2.0563 2.0631 2.2545 2.2598 5.9195 5.9201 7.6033 7.6152 9.3704 9.3728 10.4395 10.4495 k = 0.0000 0.0000 0.3620 ( 2854 PWs) bands (ev): -15.5374 -15.5374 -14.1319 -14.1314 -14.0093 -14.0087 -13.6376 -13.6366 -5.3178 -5.3175 -2.5640 -2.5620 -1.7329 -1.7290 -1.3669 -1.3608 -0.1314 -0.1301 0.2446 0.2499 0.9809 0.9881 1.2554 1.2610 1.7143 1.7160 1.8329 1.8445 2.0783 2.0860 2.2542 2.2591 5.9614 5.9620 7.5927 7.6052 9.3730 9.3761 10.4174 10.4270 k = 0.0000 0.0000 0.3771 ( 2854 PWs) bands (ev): -15.5174 -15.5174 -14.1440 -14.1435 -14.0115 -14.0108 -13.6508 -13.6498 -5.3264 -5.3261 -2.5838 -2.5819 -1.6943 -1.6902 -1.3689 -1.3629 -0.1215 -0.1199 0.2465 0.2520 0.9524 0.9601 1.2603 1.2658 1.7235 1.7253 1.8403 1.8524 2.0992 2.1077 2.2570 2.2615 6.0006 6.0012 7.5821 7.5951 9.3727 9.3766 10.3966 10.4058 k = 0.0000 0.0000 0.3922 ( 2860 PWs) bands (ev): -15.4970 -15.4970 -14.1564 -14.1559 -14.0135 -14.0129 -13.6642 -13.6631 -5.3347 -5.3344 -2.6034 -2.6015 -1.6553 -1.6511 -1.3715 -1.3654 -0.1103 -0.1084 0.2451 0.2509 0.9264 0.9345 1.2648 1.2700 1.7299 1.7321 1.8502 1.8623 2.1183 2.1274 2.2636 2.2678 6.0369 6.0374 7.5718 7.5853 9.3691 9.3739 10.3773 10.3859 k = 0.0000 0.0000 0.4073 ( 2860 PWs) bands (ev): -15.4764 -15.4764 -14.1690 -14.1684 -14.0154 -14.0148 -13.6775 -13.6765 -5.3428 -5.3425 -2.6225 -2.6207 -1.6163 -1.6119 -1.3744 -1.3683 -0.0980 -0.0957 0.2405 0.2465 0.9029 0.9115 1.2689 1.2738 1.7337 1.7365 1.8623 1.8740 2.1352 2.1446 2.2741 2.2781 6.0699 6.0705 7.5624 7.5763 9.3619 9.3676 10.3595 10.3675 k = 0.0000 0.0000 0.4224 ( 2860 PWs) bands (ev): -15.4557 -15.4556 -14.1817 -14.1812 -14.0172 -14.0166 -13.6909 -13.6898 -5.3507 -5.3504 -2.6411 -2.6393 -1.5778 -1.5731 -1.3772 -1.3710 -0.0845 -0.0818 0.2329 0.2391 0.8817 0.8907 1.2726 1.2771 1.7354 1.7388 1.8760 1.8869 2.1499 2.1593 2.2885 2.2923 6.0994 6.1001 7.5541 7.5684 9.3509 9.3575 10.3433 10.3507 k = 0.0000 0.0000 0.4375 ( 2860 PWs) bands (ev): -15.4348 -15.4348 -14.1946 -14.1941 -14.0189 -14.0182 -13.7041 -13.7031 -5.3582 -5.3580 -2.6592 -2.6575 -1.5404 -1.5355 -1.3794 -1.3731 -0.0701 -0.0671 0.2228 0.2291 0.8623 0.8718 1.2759 1.2799 1.7357 1.7395 1.8905 1.9007 2.1630 2.1721 2.3058 2.3096 6.1253 6.1261 7.5474 7.5620 9.3358 9.3433 10.3285 10.3353 k = 0.0000 0.0000 0.4525 ( 2860 PWs) bands (ev): -15.4140 -15.4140 -14.2075 -14.2071 -14.0204 -14.0197 -13.7172 -13.7162 -5.3655 -5.3652 -2.6766 -2.6749 -1.5057 -1.5003 -1.3796 -1.3732 -0.0551 -0.0516 0.2106 0.2172 0.8444 0.8543 1.2789 1.2825 1.7349 1.7391 1.9054 1.9148 2.1753 2.1837 2.3253 2.3289 6.1475 6.1484 7.5428 7.5576 9.3169 9.3252 10.3151 10.3213 k = 0.0000 0.0000 0.4676 ( 2862 PWs) bands (ev): -15.3934 -15.3934 -14.2205 -14.2201 -14.0217 -14.0211 -13.7300 -13.7290 -5.3724 -5.3721 -2.6933 -2.6917 -1.4760 -1.4705 -1.3752 -1.3690 -0.0397 -0.0358 0.1973 0.2040 0.8273 0.8375 1.2817 1.2848 1.7335 1.7379 1.9204 1.9289 2.1872 2.1950 2.3458 2.3493 6.1659 6.1669 7.5404 7.5554 9.2942 9.3031 10.3028 10.3082 k = 0.0000 0.0000 0.4827 ( 2864 PWs) bands (ev): -15.3730 -15.3729 -14.2335 -14.2331 -14.0229 -14.0223 -13.7425 -13.7416 -5.3789 -5.3786 -2.7092 -2.7077 -1.4552 -1.4504 -1.3621 -1.3570 -0.0243 -0.0201 0.1836 0.1905 0.8104 0.8210 1.2842 1.2869 1.7319 1.7363 1.9350 1.9427 2.1992 2.2062 2.3667 2.3700 6.1806 6.1816 7.5407 7.5557 9.2680 9.2776 10.2911 10.2960 k = 0.0000 0.0000 0.4978 ( 2868 PWs) bands (ev): -15.3529 -15.3529 -14.2464 -14.2459 -14.0239 -14.0233 -13.7546 -13.7537 -5.3850 -5.3848 -2.7242 -2.7228 -1.4450 -1.4414 -1.3387 -1.3354 -0.0098 -0.0052 0.1708 0.1780 0.7935 0.8043 1.2865 1.2889 1.7301 1.7344 1.9493 1.9562 2.2114 2.2176 2.3874 2.3906 6.1916 6.1928 7.5436 7.5585 9.2389 9.2489 10.2800 10.2842 k = 0.0000 0.0000 0.5129 ( 2868 PWs) bands (ev): -15.3334 -15.3334 -14.2590 -14.2587 -14.0248 -14.0242 -13.7663 -13.7654 -5.3907 -5.3905 -2.7384 -2.7371 -1.4424 -1.4396 -1.3094 -1.3075 0.0029 0.0077 0.1604 0.1678 0.7760 0.7870 1.2886 1.2906 1.7285 1.7326 1.9629 1.9691 2.2238 2.2293 2.4076 2.4105 6.1993 6.2005 7.5492 7.5639 9.2075 9.2178 10.2690 10.2728 k = 0.0000 0.0000 0.5280 ( 2864 PWs) bands (ev): -15.3145 -15.3145 -14.2714 -14.2711 -14.0255 -14.0249 -13.7774 -13.7766 -5.3960 -5.3958 -2.7517 -2.7505 -1.4437 -1.4413 -1.2781 -1.2771 0.0124 0.0171 0.1543 0.1618 0.7578 0.7689 1.2903 1.2922 1.7273 1.7310 1.9760 1.9814 2.2362 2.2410 2.4267 2.4296 6.2040 6.2052 7.5573 7.5717 9.1744 9.1848 10.2582 10.2615 k = 0.0000 0.0000 0.5430 ( 2856 PWs) bands (ev): -15.2964 -15.2964 -14.2834 -14.2831 -14.0260 -14.0254 -13.7879 -13.7871 -5.4009 -5.4007 -2.7639 -2.7628 -1.4468 -1.4446 -1.2469 -1.2465 0.0172 0.0214 0.1541 0.1616 0.7388 0.7498 1.2918 1.2936 1.7264 1.7298 1.9882 1.9930 2.2484 2.2526 2.4448 2.4474 6.2061 6.2072 7.5677 7.5816 9.1403 9.1507 10.2475 10.2503 k = 0.0000 0.0000 0.5581 ( 2856 PWs) bands (ev): -15.2792 -15.2792 -14.2949 -14.2946 -14.0263 -14.0258 -13.7976 -13.7969 -5.4053 -5.4051 -2.7751 -2.7741 -1.4505 -1.4485 -1.2170 -1.2169 0.0171 0.0205 0.1605 0.1677 0.7191 0.7299 1.2929 1.2946 1.7260 1.7290 1.9997 2.0038 2.2603 2.2639 2.4616 2.4640 6.2059 6.2070 7.5801 7.5933 9.1060 9.1161 10.2369 10.2393 k = 0.0000 0.0000 0.5732 ( 2866 PWs) bands (ev): -15.2632 -15.2632 -14.3058 -14.3055 -14.0266 -14.0261 -13.8066 -13.8060 -5.4092 -5.4091 -2.7853 -2.7843 -1.4544 -1.4526 -1.1891 -1.1889 0.0129 0.0154 0.1723 0.1792 0.6987 0.7093 1.2936 1.2953 1.7260 1.7287 2.0102 2.0138 2.2715 2.2746 2.4768 2.4790 6.2040 6.2050 7.5938 7.6062 9.0723 9.0820 10.2266 10.2286 k = 0.0000 0.0000 0.5883 ( 2870 PWs) bands (ev): -15.2485 -15.2485 -14.3159 -14.3156 -14.0267 -14.0262 -13.8148 -13.8142 -5.4128 -5.4126 -2.7943 -2.7935 -1.4583 -1.4566 -1.1636 -1.1633 0.0062 0.0081 0.1877 0.1943 0.6780 0.6883 1.2939 1.2956 1.7265 1.7288 2.0197 2.0227 2.2820 2.2846 2.4906 2.4925 6.2010 6.2019 7.6084 7.6199 9.0400 9.0491 10.2167 10.2185 k = 0.0000 0.0000 0.6034 ( 2870 PWs) bands (ev): -15.2353 -15.2353 -14.3250 -14.3248 -14.0267 -14.0263 -13.8220 -13.8215 -5.4158 -5.4157 -2.8021 -2.8015 -1.4618 -1.4604 -1.1407 -1.1404 -0.0014 -0.0001 0.2051 0.2115 0.6575 0.6672 1.2940 1.2955 1.7274 1.7293 2.0282 2.0307 2.2914 2.2936 2.5026 2.5044 6.1972 6.1980 7.6232 7.6335 9.0098 9.0182 10.2076 10.2091 k = 0.0000 0.0000 0.6185 ( 2870 PWs) bands (ev): -15.2238 -15.2237 -14.3330 -14.3329 -14.0266 -14.0263 -13.8282 -13.8278 -5.4184 -5.4183 -2.8088 -2.8083 -1.4650 -1.4637 -1.1208 -1.1205 -0.0089 -0.0080 0.2231 0.2292 0.6376 0.6465 1.2939 1.2953 1.7285 1.7300 2.0355 2.0375 2.2997 2.3015 2.5130 2.5144 6.1932 6.1939 7.6376 7.6465 8.9827 8.9901 10.1995 10.2006 k = 0.0000 0.0000 0.6335 ( 2862 PWs) bands (ev): -15.2140 -15.2140 -14.3399 -14.3397 -14.0265 -14.0263 -13.8334 -13.8330 -5.4205 -5.4204 -2.8144 -2.8139 -1.4676 -1.4666 -1.1042 -1.1039 -0.0157 -0.0150 0.2407 0.2462 0.6192 0.6271 1.2937 1.2948 1.7296 1.7308 2.0416 2.0432 2.3067 2.3081 2.5216 2.5228 6.1894 6.1899 7.6507 7.6581 8.9594 8.9656 10.1925 10.1934 k = 0.0000 0.0000 0.6486 ( 2866 PWs) bands (ev): -15.2063 -15.2063 -14.3453 -14.3452 -14.0264 -14.0262 -13.8375 -13.8372 -5.4221 -5.4220 -2.8186 -2.8183 -1.4697 -1.4690 -1.0910 -1.0908 -0.0213 -0.0208 0.2566 0.2613 0.6033 0.6098 1.2934 1.2943 1.7307 1.7316 2.0464 2.0476 2.3124 2.3134 2.5283 2.5292 6.1860 6.1864 7.6620 7.6678 8.9406 8.9454 10.1869 10.1875 k = 0.0000 0.0000 0.6637 ( 2870 PWs) bands (ev): -15.2007 -15.2007 -14.3493 -14.3493 -14.0263 -14.0262 -13.8404 -13.8402 -5.4233 -5.4232 -2.8217 -2.8215 -1.4712 -1.4707 -1.0815 -1.0813 -0.0254 -0.0251 0.2697 0.2731 0.5909 0.5956 1.2932 1.2938 1.7317 1.7322 2.0500 2.0508 2.3165 2.3171 2.5332 2.5338 6.1834 6.1836 7.6709 7.6748 8.9270 8.9303 10.1828 10.1832 k = 0.0000 0.0000 0.6788 ( 2866 PWs) bands (ev): -15.1972 -15.1972 -14.3518 -14.3517 -14.0262 -14.0261 -13.8422 -13.8421 -5.4240 -5.4240 -2.8235 -2.8234 -1.4721 -1.4718 -1.0757 -1.0756 -0.0279 -0.0277 0.2787 0.2805 0.5834 0.5859 1.2931 1.2934 1.7323 1.7326 2.0522 2.0526 2.3190 2.3194 2.5362 2.5365 6.1818 6.1819 7.6769 7.6788 8.9189 8.9206 10.1803 10.1805 k = 0.0000 0.0000 0.6939 ( 2870 PWs) bands (ev): -15.1961 -15.1961 -14.3526 -14.3526 -14.0262 -14.0262 -13.8428 -13.8428 -5.4242 -5.4242 -2.8241 -2.8241 -1.4723 -1.4723 -1.0737 -1.0737 -0.0287 -0.0287 0.2824 0.2824 0.5817 0.5817 1.2931 1.2931 1.7326 1.7326 2.0531 2.0531 2.3200 2.3200 2.5373 2.5373 6.1813 6.1813 7.6795 7.6795 8.9168 8.9168 10.1795 10.1795 k = 0.0000 0.0000 0.6939 ( 2870 PWs) bands (ev): -15.1961 -15.1961 -14.3526 -14.3526 -14.0262 -14.0262 -13.8428 -13.8428 -5.4242 -5.4242 -2.8241 -2.8241 -1.4723 -1.4723 -1.0737 -1.0737 -0.0287 -0.0287 0.2824 0.2824 0.5817 0.5817 1.2931 1.2931 1.7326 1.7326 2.0531 2.0531 2.3200 2.3200 2.5373 2.5373 6.1813 6.1813 7.6795 7.6795 8.9168 8.9168 10.1795 10.1795 k =-0.0108 0.0104 0.6939 ( 2866 PWs) bands (ev): -15.1960 -15.1960 -14.3524 -14.3524 -14.0264 -14.0263 -13.8429 -13.8429 -5.4243 -5.4243 -2.8237 -2.8235 -1.4714 -1.4713 -1.0739 -1.0736 -0.0338 -0.0320 0.2843 0.2866 0.5810 0.5818 1.2940 1.2944 1.7317 1.7322 2.0524 2.0532 2.3200 2.3205 2.5368 2.5370 6.1818 6.1819 7.6798 7.6803 8.9161 8.9166 10.1795 10.1804 k =-0.0216 0.0208 0.6939 ( 2874 PWs) bands (ev): -15.1956 -15.1956 -14.3519 -14.3518 -14.0269 -14.0268 -13.8435 -13.8434 -5.4248 -5.4247 -2.8223 -2.8219 -1.4688 -1.4685 -1.0742 -1.0735 -0.0466 -0.0434 0.2918 0.2960 0.5798 0.5812 1.2968 1.2976 1.7293 1.7305 2.0513 2.0529 2.3206 2.3216 2.5354 2.5358 6.1835 6.1836 7.6812 7.6820 8.9146 8.9155 10.1802 10.1821 k =-0.0324 0.0312 0.6939 ( 2878 PWs) bands (ev): -15.1950 -15.1950 -14.3511 -14.3510 -14.0277 -14.0277 -13.8444 -13.8443 -5.4255 -5.4255 -2.8198 -2.8192 -1.4644 -1.4639 -1.0745 -1.0734 -0.0659 -0.0615 0.3036 0.3095 0.5779 0.5802 1.3017 1.3029 1.7256 1.7273 2.0497 2.0521 2.3216 2.3231 2.5333 2.5338 6.1864 6.1865 7.6835 7.6848 8.9123 8.9136 10.1815 10.1843 k =-0.0432 0.0416 0.6939 ( 2874 PWs) bands (ev): -15.1942 -15.1941 -14.3499 -14.3497 -14.0289 -14.0288 -13.8456 -13.8455 -5.4266 -5.4265 -2.8163 -2.8155 -1.4582 -1.4575 -1.0749 -1.0735 -0.0901 -0.0849 0.3184 0.3256 0.5756 0.5786 1.3085 1.3100 1.7205 1.7228 2.0477 2.0509 2.3232 2.3252 2.5303 2.5310 6.1903 6.1906 7.6867 7.6884 8.9091 8.9109 10.1830 10.1868 k =-0.0540 0.0520 0.6939 ( 2872 PWs) bands (ev): -15.1931 -15.1930 -14.3484 -14.3482 -14.0304 -14.0303 -13.8472 -13.8470 -5.4280 -5.4279 -2.8117 -2.8108 -1.4503 -1.4494 -1.0753 -1.0736 -0.1180 -0.1122 0.3349 0.3431 0.5729 0.5766 1.3172 1.3190 1.7140 1.7169 2.0452 2.0491 2.3253 2.3277 2.5266 2.5275 6.1954 6.1957 7.6909 7.6930 8.9050 8.9072 10.1842 10.1890 k =-0.0648 0.0624 0.6939 ( 2864 PWs) bands (ev): -15.1918 -15.1917 -14.3465 -14.3463 -14.0323 -14.0321 -13.8491 -13.8489 -5.4297 -5.4296 -2.8061 -2.8049 -1.4407 -1.4396 -1.0759 -1.0738 -0.1483 -0.1422 0.3519 0.3609 0.5698 0.5743 1.3275 1.3297 1.7062 1.7097 2.0423 2.0470 2.3278 2.3307 2.5223 2.5233 6.2016 6.2020 7.6958 7.6984 8.9000 8.9027 10.1844 10.1902 k =-0.0756 0.0727 0.6939 ( 2872 PWs) bands (ev): -15.1903 -15.1902 -14.3443 -14.3441 -14.0344 -14.0342 -13.8514 -13.8511 -5.4319 -5.4318 -2.7993 -2.7979 -1.4294 -1.4281 -1.0766 -1.0742 -0.1804 -0.1740 0.3689 0.3785 0.5664 0.5717 1.3394 1.3419 1.6970 1.7010 2.0391 2.0443 2.3308 2.3340 2.5174 2.5186 6.2088 6.2093 7.7014 7.7045 8.8940 8.8971 10.1826 10.1893 k =-0.0864 0.0831 0.6939 ( 2870 PWs) bands (ev): -15.1886 -15.1884 -14.3418 -14.3415 -14.0367 -14.0365 -13.8540 -13.8537 -5.4345 -5.4344 -2.7913 -2.7898 -1.4166 -1.4151 -1.0775 -1.0747 -0.2136 -0.2070 0.3850 0.3952 0.5629 0.5690 1.3527 1.3555 1.6864 1.6910 2.0354 2.0413 2.3340 2.3377 2.5119 2.5133 6.2171 6.2176 7.7077 7.7111 8.8871 8.8906 10.1776 10.1852 k =-0.0972 0.0935 0.6939 ( 2868 PWs) bands (ev): -15.1867 -15.1865 -14.3390 -14.3387 -14.0393 -14.0391 -13.8569 -13.8566 -5.4376 -5.4374 -2.7821 -2.7805 -1.4023 -1.4006 -1.0785 -1.0754 -0.2472 -0.2405 0.4001 0.4107 0.5593 0.5663 1.3672 1.3703 1.6745 1.6795 2.0314 2.0380 2.3377 2.3417 2.5061 2.5076 6.2263 6.2269 7.7144 7.7183 8.8791 8.8831 10.1678 10.1762 k =-0.1080 0.1039 0.6939 ( 2868 PWs) bands (ev): -15.1846 -15.1844 -14.3359 -14.3355 -14.0422 -14.0419 -13.8602 -13.8598 -5.4413 -5.4411 -2.7716 -2.7699 -1.3866 -1.3847 -1.0798 -1.0763 -0.2808 -0.2739 0.4137 0.4247 0.5560 0.5639 1.3827 1.3860 1.6612 1.6668 2.0271 2.0342 2.3415 2.3459 2.5000 2.5016 6.2365 6.2372 7.7215 7.7258 8.8702 8.8746 10.1516 10.1607 k =-0.1188 0.1143 0.6939 ( 2868 PWs) bands (ev): -15.1823 -15.1821 -14.3325 -14.3321 -14.0452 -14.0449 -13.8637 -13.8633 -5.4455 -5.4453 -2.7599 -2.7581 -1.3697 -1.3676 -1.0814 -1.0776 -0.3138 -0.3068 0.4254 0.4367 0.5530 0.5618 1.3990 1.4026 1.6466 1.6526 2.0226 2.0302 2.3457 2.3503 2.4936 2.4954 6.2476 6.2483 7.7288 7.7336 8.8601 8.8649 10.1278 10.1372 k =-0.1296 0.1247 0.6939 ( 2868 PWs) bands (ev): -15.1799 -15.1796 -14.3288 -14.3283 -14.0484 -14.0481 -13.8676 -13.8671 -5.4503 -5.4501 -2.7469 -2.7449 -1.3518 -1.3494 -1.0834 -1.0792 -0.3458 -0.3387 0.4352 0.4465 0.5507 0.5604 1.4158 1.4196 1.6307 1.6372 2.0178 2.0260 2.3499 2.3549 2.4871 2.4890 6.2595 6.2603 7.7363 7.7415 8.8491 8.8542 10.0953 10.1050 k =-0.1404 0.1351 0.6939 ( 2868 PWs) bands (ev): -15.1773 -15.1770 -14.3248 -14.3243 -14.0518 -14.0514 -13.8718 -13.8712 -5.4557 -5.4555 -2.7325 -2.7305 -1.3331 -1.3304 -1.0858 -1.0813 -0.3764 -0.3691 0.4427 0.4539 0.5492 0.5599 1.4329 1.4369 1.6135 1.6204 2.0130 2.0215 2.3543 2.3595 2.4806 2.4826 6.2723 6.2732 7.7437 7.7494 8.8369 8.8425 10.0541 10.0638 k =-0.1512 0.1455 0.6939 ( 2866 PWs) bands (ev): -15.1746 -15.1743 -14.3205 -14.3200 -14.0552 -14.0549 -13.8762 -13.8757 -5.4619 -5.4616 -2.7167 -2.7147 -1.3138 -1.3108 -1.0887 -1.0839 -0.4048 -0.3974 0.4479 0.4588 0.5487 0.5601 1.4499 1.4542 1.5951 1.6024 2.0080 2.0170 2.3588 2.3642 2.4742 2.4763 6.2858 6.2867 7.7510 7.7571 8.8237 8.8296 10.0048 10.0145 k =-0.1620 0.1559 0.6939 ( 2862 PWs) bands (ev): -15.1719 -15.1715 -14.3160 -14.3155 -14.0588 -14.0584 -13.8810 -13.8803 -5.4687 -5.4684 -2.6996 -2.6975 -1.2941 -1.2909 -1.0923 -1.0872 -0.4306 -0.4231 0.4509 0.4612 0.5492 0.5613 1.4666 1.4712 1.5755 1.5831 2.0031 2.0125 2.3633 2.3690 2.4680 2.4702 6.3000 6.3010 7.7581 7.7646 8.8093 8.8156 9.9485 9.9581 k =-0.1728 0.1663 0.6939 ( 2862 PWs) bands (ev): -15.1690 -15.1686 -14.3113 -14.3107 -14.0624 -14.0621 -13.8860 -13.8853 -5.4762 -5.4759 -2.6812 -2.6791 -1.2746 -1.2710 -1.0966 -1.0912 -0.4532 -0.4455 0.4518 0.4614 0.5505 0.5631 1.4826 1.4876 1.5549 1.5627 1.9985 2.0081 2.3678 2.3736 2.4620 2.4643 6.3148 6.3159 7.7648 7.7718 8.7940 8.8006 9.8866 9.8961 k =-0.1836 0.1767 0.6939 ( 2862 PWs) bands (ev): -15.1660 -15.1656 -14.3063 -14.3057 -14.0661 -14.0657 -13.8912 -13.8905 -5.4845 -5.4842 -2.6615 -2.6594 -1.2554 -1.2516 -1.1018 -1.0962 -0.4720 -0.4641 0.4509 0.4597 0.5524 0.5653 1.4971 1.5028 1.5339 1.5412 1.9941 2.0041 2.3723 2.3783 2.4563 2.4586 6.3301 6.3313 7.7711 7.7785 8.7776 8.7845 9.8203 9.8298 k =-0.1944 0.1871 0.6939 ( 2858 PWs) bands (ev): -15.1630 -15.1626 -14.3011 -14.3004 -14.0698 -14.0694 -13.8967 -13.8960 -5.4934 -5.4931 -2.6404 -2.6384 -1.2370 -1.2329 -1.1080 -1.1021 -0.4862 -0.4782 0.4485 0.4565 0.5544 0.5675 1.5027 1.5150 1.5189 1.5209 1.9904 2.0005 2.3766 2.3827 2.4510 2.4534 6.3460 6.3473 7.7770 7.7848 8.7602 8.7673 9.7508 9.7603 k =-0.2052 0.1975 0.6939 ( 2860 PWs) bands (ev): -15.1600 -15.1596 -14.2957 -14.2950 -14.0734 -14.0730 -13.9025 -13.9017 -5.5030 -5.5027 -2.6183 -2.6162 -1.2198 -1.2154 -1.1151 -1.1091 -0.4953 -0.4872 0.4450 0.4522 0.5562 0.5695 1.4835 1.4948 1.5260 1.5304 1.9874 1.9977 2.3808 2.3871 2.4461 2.4486 6.3624 6.3637 7.7823 7.7905 8.7418 8.7492 9.6790 9.6885 k =-0.2160 0.2078 0.6939 ( 2854 PWs) bands (ev): -15.1569 -15.1565 -14.2901 -14.2894 -14.0770 -14.0766 -13.9084 -13.9076 -5.5133 -5.5129 -2.5950 -2.5930 -1.2042 -1.1996 -1.1232 -1.1170 -0.4989 -0.4908 0.4406 0.4471 0.5577 0.5711 1.4594 1.4704 1.5357 1.5404 1.9854 1.9958 2.3849 2.3912 2.4416 2.4442 6.3791 6.3805 7.7871 7.7957 8.7226 8.7302 9.6058 9.6153 k =-0.2268 0.2182 0.6939 ( 2854 PWs) bands (ev): -15.1538 -15.1534 -14.2843 -14.2836 -14.0805 -14.0801 -13.9146 -13.9137 -5.5241 -5.5238 -2.5707 -2.5688 -1.1908 -1.1857 -1.1317 -1.1257 -0.4966 -0.4884 0.4354 0.4414 0.5586 0.5722 1.4341 1.4453 1.5433 1.5481 1.9848 1.9951 2.3887 2.3951 2.4376 2.4402 6.3961 6.3976 7.7913 7.8003 8.7025 8.7103 9.5316 9.5412 k =-0.2376 0.2286 0.6939 ( 2870 PWs) bands (ev): -15.1508 -15.1504 -14.2784 -14.2776 -14.0840 -14.0836 -13.9209 -13.9201 -5.5356 -5.5353 -2.5457 -2.5439 -1.1807 -1.1748 -1.1398 -1.1343 -0.4883 -0.4802 0.4297 0.4351 0.5589 0.5725 1.4081 1.4195 1.5481 1.5530 1.9856 1.9957 2.3923 2.3988 2.4341 2.4368 6.4134 6.4149 7.7949 7.8043 8.6816 8.6897 9.4571 9.4668 k =-0.2484 0.2390 0.6939 ( 2870 PWs) bands (ev): -15.1478 -15.1473 -14.2723 -14.2714 -14.0873 -14.0869 -13.9275 -13.9266 -5.5475 -5.5472 -2.5200 -2.5183 -1.1762 -1.1690 -1.1446 -1.1406 -0.4740 -0.4660 0.4235 0.4285 0.5584 0.5720 1.3816 1.3932 1.5499 1.5548 1.9880 1.9980 2.3957 2.4022 2.4310 2.4339 6.4308 6.4325 7.7980 7.8078 8.6601 8.6683 9.3827 9.3925 k =-0.2592 0.2494 0.6939 ( 2866 PWs) bands (ev): -15.1448 -15.1444 -14.2660 -14.2651 -14.0905 -14.0901 -13.9342 -13.9332 -5.5599 -5.5596 -2.4939 -2.4923 -1.1798 -1.1716 -1.1432 -1.1408 -0.4540 -0.4462 0.4169 0.4215 0.5571 0.5707 1.3547 1.3665 1.5484 1.5531 1.9922 2.0018 2.3989 2.4053 2.4285 2.4314 6.4483 6.4501 7.8006 7.8108 8.6381 8.6464 9.3088 9.3188 k =-0.2700 0.2598 0.6939 ( 2862 PWs) bands (ev): -15.1419 -15.1415 -14.2597 -14.2587 -14.0936 -14.0932 -13.9410 -13.9400 -5.5727 -5.5724 -2.4676 -2.4661 -1.1885 -1.1800 -1.1386 -1.1366 -0.4288 -0.4212 0.4100 0.4142 0.5551 0.5686 1.3277 1.3396 1.5434 1.5480 1.9982 2.0074 2.4018 2.4081 2.4264 2.4295 6.4659 6.4677 7.8028 7.8133 8.6156 8.6239 9.2357 9.2458 k =-0.2700 0.2598 0.6939 ( 2862 PWs) bands (ev): -15.1419 -15.1415 -14.2597 -14.2587 -14.0936 -14.0932 -13.9410 -13.9400 -5.5727 -5.5724 -2.4676 -2.4661 -1.1885 -1.1800 -1.1386 -1.1366 -0.4288 -0.4212 0.4100 0.4142 0.5551 0.5686 1.3277 1.3396 1.5434 1.5480 1.9982 2.0074 2.4018 2.4081 2.4264 2.4295 6.4659 6.4677 7.8028 7.8133 8.6156 8.6239 9.2357 9.2458 k =-0.2777 0.2672 0.6832 ( 2862 PWs) bands (ev): -15.1402 -15.1398 -14.2531 -14.2521 -14.0992 -14.0987 -13.9441 -13.9430 -5.5815 -5.5812 -2.4517 -2.4503 -1.1882 -1.1797 -1.1361 -1.1339 -0.4101 -0.4027 0.4070 0.4126 0.5375 0.5520 1.3235 1.3365 1.5371 1.5420 1.9988 2.0077 2.3934 2.4001 2.4355 2.4375 6.4775 6.4794 7.7984 7.8097 8.6067 8.6160 9.1845 9.1945 k =-0.2853 0.2746 0.6726 ( 2858 PWs) bands (ev): -15.1390 -15.1385 -14.2466 -14.2456 -14.1044 -14.1040 -13.9468 -13.9457 -5.5901 -5.5898 -2.4354 -2.4340 -1.1889 -1.1803 -1.1357 -1.1329 -0.3878 -0.3805 0.3988 0.4057 0.5243 0.5395 1.3173 1.3313 1.5301 1.5355 2.0014 2.0099 2.3842 2.3910 2.4447 2.4465 6.4888 6.4908 7.7931 7.8051 8.6002 8.6103 9.1347 9.1447 k =-0.2930 0.2819 0.6620 ( 2858 PWs) bands (ev): -15.1381 -15.1377 -14.2402 -14.2392 -14.1093 -14.1089 -13.9492 -13.9480 -5.5984 -5.5981 -2.4188 -2.4174 -1.1905 -1.1820 -1.1369 -1.1333 -0.3623 -0.3551 0.3846 0.3923 0.5169 0.5320 1.3088 1.3236 1.5233 1.5290 2.0057 2.0138 2.3749 2.3816 2.4537 2.4556 6.4995 6.5016 7.7872 7.7999 8.5957 8.6065 9.0867 9.0967 k =-0.3007 0.2893 0.6513 ( 2860 PWs) bands (ev): -15.1377 -15.1372 -14.2342 -14.2331 -14.1136 -14.1132 -13.9514 -13.9502 -5.6063 -5.6060 -2.4019 -2.4006 -1.1932 -1.1847 -1.1392 -1.1346 -0.3340 -0.3269 0.3649 0.3727 0.5151 0.5295 1.2977 1.3129 1.5173 1.5233 2.0113 2.0190 2.3657 2.3723 2.4622 2.4644 6.5098 6.5119 7.7810 7.7945 8.5930 8.6043 9.0407 9.0508 k =-0.3083 0.2967 0.6407 ( 2864 PWs) bands (ev): -15.1374 -15.1370 -14.2287 -14.2276 -14.1173 -14.1168 -13.9534 -13.9521 -5.6138 -5.6135 -2.3851 -2.3838 -1.1970 -1.1888 -1.1419 -1.1365 -0.3034 -0.2964 0.3409 0.3485 0.5176 0.5310 1.2838 1.2991 1.5128 1.5188 2.0179 2.0252 2.3568 2.3633 2.4703 2.4728 6.5194 6.5216 7.7749 7.7890 8.5917 8.6034 8.9970 9.0074 k =-0.3160 0.3041 0.6301 ( 2861 PWs) bands (ev): -15.1374 -15.1370 -14.2240 -14.2228 -14.1201 -14.1196 -13.9553 -13.9539 -5.6209 -5.6206 -2.3686 -2.3673 -1.2021 -1.1945 -1.1445 -1.1384 -0.2710 -0.2640 0.3138 0.3210 0.5232 0.5355 1.2672 1.2823 1.5098 1.5156 2.0251 2.0322 2.3483 2.3547 2.4779 2.4807 6.5283 6.5307 7.7691 7.7838 8.5915 8.6033 8.9561 8.9668 k =-0.3237 0.3114 0.6194 ( 2859 PWs) bands (ev): -15.1376 -15.1372 -14.2201 -14.2188 -14.1220 -14.1214 -13.9570 -13.9556 -5.6274 -5.6271 -2.3525 -2.3512 -1.2085 -1.2017 -1.1465 -1.1399 -0.2372 -0.2302 0.2847 0.2914 0.5312 0.5425 1.2481 1.2628 1.5085 1.5139 2.0327 2.0394 2.3404 2.3466 2.4848 2.4879 6.5365 6.5390 7.7640 7.7792 8.5919 8.6036 8.9182 8.9294 k =-0.3313 0.3188 0.6088 ( 2855 PWs) bands (ev): -15.1378 -15.1375 -14.2172 -14.2159 -14.1228 -14.1222 -13.9587 -13.9573 -5.6333 -5.6330 -2.3370 -2.3357 -1.2162 -1.2104 -1.1476 -1.1407 -0.2025 -0.1955 0.2541 0.2603 0.5411 0.5516 1.2269 1.2411 1.5084 1.5133 2.0403 2.0468 2.3331 2.3392 2.4911 2.4945 6.5439 6.5465 7.7597 7.7753 8.5924 8.6039 8.8839 8.8957 k =-0.3390 0.3262 0.5981 ( 2851 PWs) bands (ev): -15.1381 -15.1378 -14.2154 -14.2141 -14.1225 -14.1218 -13.9604 -13.9589 -5.6386 -5.6383 -2.3225 -2.3212 -1.2249 -1.2202 -1.1477 -1.1407 -0.1674 -0.1605 0.2226 0.2284 0.5529 0.5626 1.2042 1.2176 1.5094 1.5138 2.0476 2.0540 2.3266 2.3325 2.4966 2.5003 6.5505 6.5531 7.7564 7.7723 8.5924 8.6035 8.8537 8.8663 k =-0.3467 0.3336 0.5875 ( 2847 PWs) bands (ev): -15.1385 -15.1381 -14.2146 -14.2132 -14.1212 -14.1204 -13.9621 -13.9606 -5.6431 -5.6429 -2.3092 -2.3079 -1.2345 -1.2308 -1.1469 -1.1399 -0.1325 -0.1256 0.1907 0.1961 0.5666 0.5754 1.1803 1.1930 1.5112 1.5149 2.0546 2.0608 2.3209 2.3266 2.5014 2.5054 6.5563 6.5589 7.7542 7.7703 8.5915 8.6019 8.8282 8.8418 k =-0.3543 0.3410 0.5769 ( 2847 PWs) bands (ev): -15.1388 -15.1384 -14.2147 -14.2133 -14.1189 -14.1180 -13.9638 -13.9623 -5.6470 -5.6467 -2.2973 -2.2960 -1.2445 -1.2416 -1.1452 -1.1383 -0.0985 -0.0916 0.1589 0.1639 0.5821 0.5902 1.1557 1.1676 1.5134 1.5166 2.0609 2.0670 2.3161 2.3215 2.5054 2.5097 6.5611 6.5638 7.7532 7.7694 8.5890 8.5985 8.8082 8.8228 k =-0.3620 0.3483 0.5662 ( 2845 PWs) bands (ev): -15.1390 -15.1386 -14.2156 -14.2142 -14.1159 -14.1150 -13.9655 -13.9640 -5.6500 -5.6498 -2.2871 -2.2857 -1.2547 -1.2523 -1.1429 -1.1360 -0.0662 -0.0593 0.1279 0.1325 0.5996 0.6070 1.1307 1.1419 1.5158 1.5185 2.0665 2.0726 2.3123 2.3174 2.5085 2.5131 6.5651 6.5678 7.7534 7.7697 8.5844 8.5930 8.7942 8.8096 k =-0.3697 0.3557 0.5556 ( 2845 PWs) bands (ev): -15.1392 -15.1388 -14.2171 -14.2157 -14.1124 -14.1115 -13.9672 -13.9657 -5.6523 -5.6520 -2.2788 -2.2774 -1.2648 -1.2623 -1.1399 -1.1331 -0.0377 -0.0309 0.0996 0.1041 0.6190 0.6256 1.1059 1.1163 1.5183 1.5206 2.0713 2.0772 2.3095 2.3144 2.5107 2.5157 6.5681 6.5708 7.7547 7.7710 8.5779 8.5853 8.7863 8.8023 k =-0.3773 0.3631 0.5449 ( 2840 PWs) bands (ev): -15.1393 -15.1389 -14.2190 -14.2176 -14.1086 -14.1076 -13.9689 -13.9675 -5.6537 -5.6534 -2.2726 -2.2712 -1.2742 -1.2714 -1.1366 -1.1298 -0.0184 -0.0118 0.0791 0.0840 0.6402 0.6459 1.0817 1.0912 1.5208 1.5226 2.0750 2.0810 2.3078 2.3124 2.5121 2.5173 6.5702 6.5729 7.7572 7.7734 8.5697 8.5761 8.7842 8.8005 k =-0.3850 0.3705 0.5343 ( 2842 PWs) bands (ev): -15.1393 -15.1389 -14.2212 -14.2198 -14.1047 -14.1037 -13.9706 -13.9692 -5.6543 -5.6540 -2.2687 -2.2674 -1.2827 -1.2793 -1.1329 -1.1263 -0.0188 -0.0129 0.0770 0.0831 0.6629 0.6674 1.0586 1.0671 1.5230 1.5246 2.0778 2.0837 2.3073 2.3115 2.5124 2.5179 6.5713 6.5739 7.7607 7.7767 8.5606 8.5660 8.7873 8.8037 k =-0.3850 0.3705 0.5343 ( 2842 PWs) bands (ev): -15.1393 -15.1389 -14.2212 -14.2198 -14.1047 -14.1037 -13.9706 -13.9692 -5.6543 -5.6540 -2.2687 -2.2674 -1.2827 -1.2793 -1.1329 -1.1263 -0.0188 -0.0129 0.0770 0.0831 0.6629 0.6674 1.0586 1.0671 1.5230 1.5246 2.0778 2.0837 2.3073 2.3115 2.5124 2.5179 6.5713 6.5739 7.7607 7.7767 8.5606 8.5660 8.7873 8.8037 k =-0.3773 0.3631 0.5236 ( 2838 PWs) bands (ev): -15.1453 -15.1450 -14.2272 -14.2259 -14.1022 -14.1013 -13.9598 -13.9584 -5.6408 -5.6406 -2.2794 -2.2780 -1.3022 -1.2989 -1.1251 -1.1185 -0.0504 -0.0446 0.0524 0.0582 0.6932 0.6984 1.0647 1.0739 1.5562 1.5577 2.0700 2.0764 2.2924 2.2968 2.5211 2.5269 6.5550 6.5577 7.7511 7.7674 8.5968 8.6024 8.8485 8.8653 k =-0.3696 0.3556 0.5129 ( 2840 PWs) bands (ev): -15.1522 -15.1518 -14.2326 -14.2313 -14.0996 -14.0986 -13.9487 -13.9472 -5.6271 -5.6268 -2.2905 -2.2891 -1.3224 -1.3191 -1.1156 -1.1090 -0.0821 -0.0762 0.0291 0.0346 0.7227 0.7287 1.0712 1.0811 1.5863 1.5877 2.0635 2.0703 2.2769 2.2815 2.5295 2.5355 6.5381 6.5408 7.7417 7.7582 8.6344 8.6402 8.9117 8.9288 k =-0.3619 0.3482 0.5022 ( 2840 PWs) bands (ev): -15.1599 -15.1596 -14.2374 -14.2361 -14.0969 -14.0959 -13.9373 -13.9358 -5.6130 -5.6128 -2.3019 -2.3005 -1.3433 -1.3401 -1.1046 -1.0982 -0.1133 -0.1073 0.0070 0.0123 0.7507 0.7575 1.0784 1.0889 1.6128 1.6143 2.0585 2.0657 2.2609 2.2656 2.5374 2.5436 6.5208 6.5235 7.7326 7.7493 8.6732 8.6791 8.9768 8.9942 k =-0.3542 0.3408 0.4916 ( 2838 PWs) bands (ev): -15.1686 -15.1682 -14.2415 -14.2402 -14.0940 -14.0929 -13.9256 -13.9241 -5.5988 -5.5986 -2.3135 -2.3120 -1.3647 -1.3616 -1.0924 -1.0862 -0.1435 -0.1374 -0.0137 -0.0088 0.7766 0.7841 1.0867 1.0977 1.6357 1.6372 2.0554 2.0629 2.2444 2.2493 2.5446 2.5510 6.5031 6.5057 7.7239 7.7406 8.7130 8.7190 9.0434 9.0611 k =-0.3465 0.3334 0.4809 ( 2842 PWs) bands (ev): -15.1782 -15.1779 -14.2447 -14.2435 -14.0909 -14.0899 -13.9137 -13.9121 -5.5845 -5.5842 -2.3253 -2.3236 -1.3867 -1.3836 -1.0794 -1.0734 -0.1722 -0.1660 -0.0329 -0.0283 0.7997 0.8078 1.0963 1.1078 1.6547 1.6563 2.0542 2.0620 2.2275 2.2325 2.5510 2.5576 6.4849 6.4875 7.7155 7.7324 8.7535 8.7597 9.1114 9.1294 k =-0.3388 0.3260 0.4702 ( 2846 PWs) bands (ev): -15.1888 -15.1884 -14.2471 -14.2459 -14.0878 -14.0867 -13.9014 -13.8999 -5.5701 -5.5699 -2.3369 -2.3352 -1.4091 -1.4061 -1.0659 -1.0602 -0.1991 -0.1927 -0.0505 -0.0462 0.8194 0.8280 1.1077 1.1195 1.6698 1.6716 2.0549 2.0630 2.2103 2.2154 2.5565 2.5633 6.4664 6.4689 7.7075 7.7245 8.7946 8.8010 9.1804 9.1987 k =-0.3311 0.3186 0.4595 ( 2850 PWs) bands (ev): -15.2003 -15.2000 -14.2486 -14.2474 -14.0845 -14.0834 -13.8889 -13.8874 -5.5557 -5.5555 -2.3484 -2.3465 -1.4320 -1.4290 -1.0525 -1.0470 -0.2238 -0.2171 -0.0663 -0.0623 0.8354 0.8442 1.1211 1.1328 1.6812 1.6833 2.0574 2.0656 2.1928 2.1981 2.5609 2.5679 6.4475 6.4499 7.7001 7.7172 8.8360 8.8425 9.2503 9.2688 k =-0.3234 0.3112 0.4488 ( 2838 PWs) bands (ev): -15.2128 -15.2125 -14.2491 -14.2480 -14.0810 -14.0800 -13.8762 -13.8747 -5.5414 -5.5412 -2.3595 -2.3574 -1.4552 -1.4524 -1.0396 -1.0346 -0.2457 -0.2389 -0.0801 -0.0765 0.8475 0.8562 1.1364 1.1478 1.6893 1.6919 2.0612 2.0696 2.1752 2.1807 2.5641 2.5713 6.4282 6.4305 7.6933 7.7104 8.8775 8.8841 9.3209 9.3395 k =-0.3157 0.3038 0.4381 ( 2836 PWs) bands (ev): -15.2263 -15.2260 -14.2487 -14.2477 -14.0775 -14.0764 -13.8633 -13.8617 -5.5272 -5.5269 -2.3701 -2.3679 -1.4788 -1.4761 -1.0280 -1.0233 -0.2646 -0.2575 -0.0917 -0.0884 0.8557 0.8640 1.1534 1.1643 1.6947 1.6977 2.0659 2.0743 2.1576 2.1631 2.5660 2.5734 6.4084 6.4106 7.6872 7.7043 8.9189 8.9256 9.3917 9.4106 k =-0.3080 0.2964 0.4274 ( 2844 PWs) bands (ev): -15.2407 -15.2404 -14.2474 -14.2464 -14.0739 -14.0728 -13.8501 -13.8486 -5.5131 -5.5129 -2.3802 -2.3779 -1.5027 -1.5001 -1.0182 -1.0140 -0.2800 -0.2727 -0.1008 -0.0978 0.8602 0.8681 1.1715 1.1818 1.6979 1.7015 2.0708 2.0793 2.1401 2.1457 2.5664 2.5740 6.3882 6.3903 7.6816 7.6987 8.9598 8.9666 9.4627 9.4817 k =-0.3003 0.2890 0.4167 ( 2840 PWs) bands (ev): -15.2559 -15.2556 -14.2451 -14.2442 -14.0702 -14.0691 -13.8368 -13.8353 -5.4992 -5.4990 -2.3897 -2.3872 -1.5269 -1.5244 -1.0108 -1.0070 -0.2917 -0.2843 -0.1072 -0.1046 0.8616 0.8689 1.1903 1.1998 1.6995 1.7037 2.0755 2.0841 2.1228 2.1283 2.5653 2.5732 6.3675 6.3695 7.6768 7.6939 9.0001 9.0070 9.5335 9.5527 k =-0.2926 0.2816 0.4061 ( 2844 PWs) bands (ev): -15.2719 -15.2717 -14.2420 -14.2410 -14.0665 -14.0654 -13.8233 -13.8218 -5.4855 -5.4853 -2.3984 -2.3957 -1.5513 -1.5489 -1.0062 -1.0029 -0.2996 -0.2921 -0.1106 -0.1084 0.8602 0.8670 1.2090 1.2177 1.7001 1.7049 2.0791 2.0880 2.1062 2.1113 2.5627 2.5708 6.3462 6.3481 7.6728 7.6897 9.0393 9.0463 9.6039 9.6233 k =-0.2849 0.2741 0.3954 ( 2844 PWs) bands (ev): -15.2887 -15.2885 -14.2379 -14.2370 -14.0627 -14.0616 -13.8097 -13.8082 -5.4720 -5.4719 -2.4062 -2.4034 -1.5760 -1.5737 -1.0049 -1.0020 -0.3038 -0.2964 -0.1107 -0.1089 0.8567 0.8629 1.2270 1.2350 1.7001 1.7055 2.0793 2.0884 2.0940 2.0952 2.5585 2.5668 6.3243 6.3260 7.6695 7.6863 9.0774 9.0844 9.6737 9.6933 k =-0.2772 0.2667 0.3847 ( 2836 PWs) bands (ev): -15.3062 -15.3060 -14.2330 -14.2321 -14.0588 -14.0577 -13.7960 -13.7945 -5.4588 -5.4587 -2.4132 -2.4102 -1.6008 -1.5986 -1.0071 -1.0045 -0.3047 -0.2973 -0.1072 -0.1058 0.8515 0.8572 1.2439 1.2512 1.6999 1.7059 2.0688 2.0769 2.0880 2.0938 2.5527 2.5613 6.3017 6.3032 7.6669 7.6836 9.1139 9.1210 9.7426 9.7624 k =-0.2695 0.2593 0.3740 ( 2838 PWs) bands (ev): -15.3243 -15.3241 -14.2273 -14.2265 -14.0549 -14.0539 -13.7822 -13.7807 -5.4459 -5.4457 -2.4192 -2.4161 -1.6258 -1.6237 -1.0126 -1.0102 -0.3028 -0.2956 -0.0999 -0.0990 0.8453 0.8505 1.2592 1.2660 1.6997 1.7063 2.0539 2.0614 2.0870 2.0937 2.5453 2.5541 6.2782 6.2796 7.6651 7.6816 9.1487 9.1557 9.8105 9.8303 k =-0.2618 0.2519 0.3633 ( 2842 PWs) bands (ev): -15.3430 -15.3428 -14.2209 -14.2200 -14.0510 -14.0500 -13.7683 -13.7668 -5.4332 -5.4331 -2.4242 -2.4209 -1.6509 -1.6488 -1.0214 -1.0189 -0.2988 -0.2919 -0.0887 -0.0882 0.8384 0.8433 1.2725 1.2789 1.6997 1.7068 2.0390 2.0464 2.0851 2.0921 2.5363 2.5455 6.2537 6.2550 7.6639 7.6802 9.1813 9.1884 9.8770 9.8969 k =-0.2541 0.2445 0.3526 ( 2846 PWs) bands (ev): -15.3621 -15.3619 -14.2137 -14.2130 -14.0471 -14.0461 -13.7544 -13.7529 -5.4208 -5.4207 -2.4282 -2.4248 -1.6761 -1.6741 -1.0330 -1.0303 -0.2932 -0.2867 -0.0741 -0.0733 0.8316 0.8362 1.2838 1.2898 1.6999 1.7073 2.0249 2.0321 2.0817 2.0888 2.5259 2.5353 6.2281 6.2293 7.6634 7.6795 9.2117 9.2186 9.9419 9.9620 k =-0.2464 0.2371 0.3419 ( 2852 PWs) bands (ev): -15.3815 -15.3814 -14.2060 -14.2052 -14.0432 -14.0422 -13.7405 -13.7390 -5.4086 -5.4085 -2.4311 -2.4276 -1.7013 -1.6994 -1.0470 -1.0440 -0.2867 -0.2807 -0.0562 -0.0550 0.8253 0.8296 1.2927 1.2986 1.7000 1.7077 2.0117 2.0187 2.0766 2.0837 2.5140 2.5238 6.2013 6.2024 7.6635 7.6793 9.2395 9.2464 10.0051 10.0252 k =-0.2387 0.2297 0.3313 ( 2848 PWs) bands (ev): -15.4013 -15.4011 -14.1977 -14.1969 -14.0393 -14.0383 -13.7266 -13.7252 -5.3967 -5.3967 -2.4330 -2.4293 -1.7264 -1.7246 -1.0629 -1.0597 -0.2796 -0.2740 -0.0357 -0.0339 0.8203 0.8244 1.2995 1.3052 1.7000 1.7078 1.9997 2.0065 2.0699 2.0771 2.5009 2.5110 6.1732 6.1743 7.6641 7.6796 9.2645 9.2713 10.0663 10.0865 k =-0.2310 0.2223 0.3206 ( 2844 PWs) bands (ev): -15.4212 -15.4211 -14.1889 -14.1882 -14.0355 -14.0345 -13.7128 -13.7113 -5.3851 -5.3851 -2.4337 -2.4300 -1.7516 -1.7498 -1.0803 -1.0767 -0.2722 -0.2670 -0.0133 -0.0111 0.8172 0.8211 1.3040 1.3096 1.6994 1.7072 1.9890 1.9955 2.0617 2.0691 2.4868 2.4972 6.1437 6.1447 7.6652 7.6803 9.2866 9.2932 10.1255 10.1457 k =-0.2233 0.2149 0.3099 ( 2848 PWs) bands (ev): -15.4413 -15.4411 -14.1797 -14.1790 -14.0317 -14.0307 -13.6990 -13.6976 -5.3738 -5.3737 -2.4334 -2.4296 -1.7766 -1.7749 -1.0988 -1.0949 -0.2645 -0.2597 0.0098 0.0125 0.8167 0.8205 1.3065 1.3121 1.6979 1.7054 1.9797 1.9858 2.0523 2.0599 2.4718 2.4826 6.1127 6.1136 7.6666 7.6813 9.3056 9.3120 10.1823 10.2025 k =-0.2156 0.2075 0.2992 ( 2846 PWs) bands (ev): -15.4613 -15.4612 -14.1701 -14.1694 -14.0279 -14.0269 -13.6854 -13.6840 -5.3627 -5.3626 -2.4320 -2.4281 -1.8014 -1.7998 -1.1180 -1.1139 -0.2566 -0.2522 0.0326 0.0357 0.8194 0.8232 1.3071 1.3128 1.6951 1.7022 1.9716 1.9772 2.0419 2.0499 2.4562 2.4674 6.0800 6.0809 7.6682 7.6825 9.3215 9.3277 10.2367 10.2568 k =-0.2079 0.2001 0.2885 ( 2844 PWs) bands (ev): -15.4814 -15.4813 -14.1602 -14.1595 -14.0242 -14.0232 -13.6719 -13.6705 -5.3518 -5.3517 -2.4296 -2.4256 -1.8261 -1.8245 -1.1377 -1.1333 -0.2486 -0.2445 0.0541 0.0574 0.8262 0.8299 1.3062 1.3120 1.6906 1.6971 1.9644 1.9696 2.0309 2.0396 2.4403 2.4520 6.0457 6.0466 7.6699 7.6838 9.3342 9.3401 10.2885 10.3085 k =-0.2002 0.1926 0.2778 ( 2840 PWs) bands (ev): -15.5013 -15.5012 -14.1500 -14.1494 -14.0205 -14.0196 -13.6585 -13.6571 -5.3411 -5.3410 -2.4261 -2.4221 -1.8505 -1.8489 -1.1576 -1.1530 -0.2404 -0.2366 0.0732 0.0767 0.8375 0.8413 1.3040 1.3099 1.6841 1.6901 1.9573 1.9623 2.0201 2.0297 2.4244 2.4365 6.0096 6.0105 7.6717 7.6852 9.3438 9.3494 10.3377 10.3575 k =-0.1925 0.1852 0.2671 ( 2836 PWs) bands (ev): -15.5211 -15.5210 -14.1397 -14.1391 -14.0169 -14.0160 -13.6453 -13.6440 -5.3307 -5.3306 -2.4216 -2.4176 -1.8746 -1.8731 -1.1775 -1.1727 -0.2322 -0.2286 0.0892 0.0929 0.8536 0.8575 1.3008 1.3069 1.6757 1.6812 1.9493 1.9543 2.0103 2.0211 2.4090 2.4215 5.9717 5.9727 7.6735 7.6864 9.3503 9.3556 10.3841 10.4037 k =-0.1848 0.1778 0.2565 ( 2840 PWs) bands (ev): -15.5405 -15.5405 -14.1293 -14.1288 -14.0134 -14.0126 -13.6324 -13.6311 -5.3205 -5.3204 -2.4163 -2.4121 -1.8983 -1.8968 -1.1972 -1.1922 -0.2239 -0.2205 0.1016 0.1054 0.8746 0.8788 1.2969 1.3032 1.6654 1.6704 1.9391 1.9444 2.0027 2.0147 2.3943 2.4072 5.9321 5.9331 7.6751 7.6875 9.3538 9.3588 10.4277 10.4470 k =-0.1771 0.1704 0.2458 ( 2840 PWs) bands (ev): -15.5597 -15.5597 -14.1189 -14.1183 -14.0100 -14.0092 -13.6197 -13.6184 -5.3105 -5.3104 -2.4100 -2.4058 -1.9215 -1.9201 -1.2166 -1.2115 -0.2157 -0.2124 0.1102 0.1141 0.9002 0.9047 1.2927 1.2994 1.6535 1.6582 1.9262 1.9316 1.9980 2.0107 2.3807 2.3940 5.8908 5.8917 7.6765 7.6884 9.3546 9.3592 10.4685 10.4875 k =-0.1694 0.1630 0.2351 ( 2842 PWs) bands (ev): -15.5785 -15.5784 -14.1084 -14.1079 -14.0067 -14.0059 -13.6073 -13.6061 -5.3007 -5.3006 -2.4028 -2.3987 -1.9443 -1.9429 -1.2356 -1.2304 -0.2075 -0.2044 0.1151 0.1190 0.9296 0.9345 1.2887 1.2957 1.6402 1.6449 1.9105 1.9161 1.9957 2.0089 2.3687 2.3823 5.8478 5.8487 7.6776 7.6889 9.3528 9.3571 10.5065 10.5251 k =-0.1617 0.1556 0.2244 ( 2842 PWs) bands (ev): -15.5968 -15.5968 -14.0981 -14.0975 -14.0035 -14.0028 -13.5952 -13.5940 -5.2911 -5.2910 -2.3949 -2.3908 -1.9666 -1.9652 -1.2540 -1.2488 -0.1995 -0.1966 0.1166 0.1204 0.9618 0.9673 1.2853 1.2926 1.6262 1.6309 1.8926 1.8982 1.9950 2.0085 2.3583 2.3722 5.8032 5.8041 7.6784 7.6892 9.3487 9.3527 10.5418 10.5599 k =-0.1540 0.1482 0.2137 ( 2838 PWs) bands (ev): -15.6146 -15.6146 -14.0878 -14.0873 -14.0004 -13.9997 -13.5835 -13.5823 -5.2818 -5.2816 -2.3863 -2.3822 -1.9882 -1.9869 -1.2719 -1.2666 -0.1918 -0.1889 0.1151 0.1189 0.9953 1.0014 1.2831 1.2907 1.6121 1.6171 1.8729 1.8785 1.9954 2.0089 2.3500 2.3639 5.7571 5.7581 7.6788 7.6890 9.3425 9.3461 10.5745 10.5921 k =-0.1463 0.1408 0.2030 ( 2840 PWs) bands (ev): -15.6319 -15.6319 -14.0777 -14.0772 -13.9975 -13.9968 -13.5721 -13.5710 -5.2727 -5.2725 -2.3771 -2.3730 -2.0093 -2.0079 -1.2892 -1.2839 -0.1844 -0.1816 0.1112 0.1149 1.0285 1.0352 1.2827 1.2905 1.5989 1.6041 1.8520 1.8575 1.9963 2.0096 2.3437 2.3576 5.7098 5.7107 7.6789 7.6885 9.3344 9.3378 10.6046 10.6216 k =-0.1386 0.1334 0.1923 ( 2836 PWs) bands (ev): -15.6485 -15.6485 -14.0678 -14.0673 -13.9946 -13.9939 -13.5611 -13.5600 -5.2638 -5.2636 -2.3674 -2.3633 -2.0296 -2.0283 -1.3058 -1.3005 -0.1774 -0.1747 0.1052 0.1090 1.0594 1.0665 1.2846 1.2924 1.5877 1.5932 1.8301 1.8355 1.9972 2.0103 2.3396 2.3531 5.6613 5.6623 7.6785 7.6875 9.3248 9.3279 10.6322 10.6487 k =-0.1309 0.1260 0.1817 ( 2840 PWs) bands (ev): -15.6646 -15.6645 -14.0582 -14.0577 -13.9919 -13.9913 -13.5505 -13.5495 -5.2551 -5.2549 -2.3572 -2.3532 -2.0491 -2.0479 -1.3217 -1.3165 -0.1708 -0.1682 0.0978 0.1015 1.0859 1.0930 1.2889 1.2964 1.5801 1.5860 1.8077 1.8131 1.9982 2.0108 2.3373 2.3505 5.6120 5.6130 7.6778 7.6862 9.3139 9.3168 10.6575 10.6733 k =-0.1232 0.1185 0.1710 ( 2836 PWs) bands (ev): -15.6799 -15.6798 -14.0489 -14.0485 -13.9893 -13.9887 -13.5404 -13.5394 -5.2467 -5.2465 -2.3466 -2.3427 -2.0678 -2.0666 -1.3369 -1.3317 -0.1647 -0.1621 0.0894 0.0930 1.1067 1.1135 1.2946 1.3014 1.5783 1.5844 1.7853 1.7905 1.9990 2.0111 2.3368 2.3495 5.5620 5.5630 7.6767 7.6845 9.3020 9.3046 10.6806 10.6958 k =-0.1155 0.1111 0.1603 ( 2832 PWs) bands (ev): -15.6944 -15.6944 -14.0399 -14.0395 -13.9869 -13.9863 -13.5308 -13.5299 -5.2387 -5.2385 -2.3358 -2.3320 -2.0857 -2.0845 -1.3513 -1.3462 -0.1591 -0.1566 0.0803 0.0838 1.1218 1.1278 1.2992 1.3052 1.5842 1.5904 1.7633 1.7683 1.9996 2.0111 2.3379 2.3499 5.5118 5.5127 7.6753 7.6826 9.2893 9.2917 10.7016 10.7161 k =-0.1078 0.1037 0.1496 ( 2840 PWs) bands (ev): -15.7083 -15.7082 -14.0314 -14.0310 -13.9846 -13.9840 -13.5216 -13.5208 -5.2309 -5.2307 -2.3249 -2.3212 -2.1027 -2.1016 -1.3649 -1.3600 -0.1540 -0.1516 0.0709 0.0743 1.1317 1.1368 1.3001 1.3054 1.5987 1.6047 1.7426 1.7471 2.0001 2.0108 2.3402 2.3515 5.4615 5.4624 7.6735 7.6803 9.2761 9.2783 10.7206 10.7344 k =-0.1001 0.0963 0.1389 ( 2838 PWs) bands (ev): -15.7213 -15.7212 -14.0232 -14.0229 -13.9824 -13.9819 -13.5130 -13.5122 -5.2235 -5.2233 -2.3140 -2.3104 -2.1187 -2.1176 -1.3778 -1.3731 -0.1493 -0.1470 0.0614 0.0647 1.1379 1.1421 1.2959 1.3007 1.6205 1.6257 1.7249 1.7283 2.0005 2.0103 2.3435 2.3540 5.4117 5.4126 7.6716 7.6778 9.2626 9.2646 10.7377 10.7509 k =-0.0924 0.0889 0.1282 ( 2834 PWs) bands (ev): -15.7334 -15.7334 -14.0156 -14.0152 -13.9804 -13.9799 -13.5049 -13.5042 -5.2165 -5.2163 -2.3032 -2.2997 -2.1337 -2.1327 -1.3899 -1.3853 -0.1452 -0.1430 0.0521 0.0553 1.1415 1.1450 1.2867 1.2912 1.6428 1.6471 1.7154 1.7164 2.0007 2.0097 2.3475 2.3572 5.3626 5.3634 7.6695 7.6751 9.2490 9.2509 10.7532 10.7655 k =-0.0847 0.0815 0.1175 ( 2830 PWs) bands (ev): -15.7447 -15.7447 -14.0084 -14.0081 -13.9785 -13.9781 -13.4974 -13.4967 -5.2098 -5.2096 -2.2926 -2.2893 -2.1476 -2.1467 -1.4011 -1.3968 -0.1416 -0.1395 0.0431 0.0462 1.1436 1.1465 1.2739 1.2781 1.6502 1.6552 1.7238 1.7266 2.0009 2.0091 2.3520 2.3609 5.3147 5.3155 7.6673 7.6724 9.2357 9.2374 10.7670 10.7784 k =-0.0770 0.0741 0.1069 ( 2822 PWs) bands (ev): -15.7551 -15.7551 -14.0017 -14.0014 -13.9768 -13.9764 -13.4905 -13.4898 -5.2036 -5.2035 -2.2823 -2.2792 -2.1605 -2.1596 -1.4115 -1.4075 -0.1384 -0.1364 0.0347 0.0376 1.1448 1.1472 1.2587 1.2627 1.6414 1.6467 1.7527 1.7565 2.0011 2.0084 2.3568 2.3648 5.2686 5.2693 7.6650 7.6696 9.2227 9.2243 10.7793 10.7897 k =-0.0693 0.0667 0.0962 ( 2824 PWs) bands (ev): -15.7646 -15.7646 -13.9956 -13.9954 -13.9752 -13.9749 -13.4841 -13.4836 -5.1979 -5.1977 -2.2725 -2.2697 -2.1722 -2.1715 -1.4210 -1.4173 -0.1357 -0.1338 0.0269 0.0296 1.1454 1.1475 1.2423 1.2460 1.6281 1.6330 1.7892 1.7928 2.0013 2.0077 2.3616 2.3688 5.2246 5.2253 7.6627 7.6668 9.2104 9.2118 10.7901 10.7995 k =-0.0616 0.0593 0.0855 ( 2828 PWs) bands (ev): -15.7731 -15.7731 -13.9901 -13.9899 -13.9738 -13.9735 -13.4784 -13.4779 -5.1927 -5.1925 -2.2634 -2.2607 -2.1828 -2.1821 -1.4297 -1.4262 -0.1333 -0.1317 0.0199 0.0224 1.1458 1.1476 1.2257 1.2291 1.6145 1.6189 1.8269 1.8301 2.0015 2.0071 2.3663 2.3726 5.1832 5.1839 7.6605 7.6641 9.1988 9.2000 10.7996 10.8078 k =-0.0539 0.0519 0.0748 ( 2826 PWs) bands (ev): -15.7807 -15.7807 -13.9852 -13.9850 -13.9725 -13.9723 -13.4733 -13.4729 -5.1880 -5.1878 -2.2549 -2.2526 -2.1922 -2.1916 -1.4374 -1.4343 -0.1314 -0.1299 0.0137 0.0160 1.1460 1.1476 1.2095 1.2126 1.6018 1.6057 1.8633 1.8660 2.0018 2.0065 2.3708 2.3763 5.1451 5.1457 7.6584 7.6616 9.1882 9.1893 10.8079 10.8149 k =-0.0462 0.0445 0.0641 ( 2826 PWs) bands (ev): -15.7873 -15.7873 -13.9809 -13.9807 -13.9714 -13.9712 -13.4689 -13.4685 -5.1838 -5.1837 -2.2474 -2.2453 -2.2004 -2.1998 -1.4441 -1.4414 -0.1298 -0.1286 0.0084 0.0104 1.1462 1.1477 1.1944 1.1971 1.5904 1.5938 1.8970 1.8993 2.0022 2.0061 2.3750 2.3797 5.1107 5.1112 7.6565 7.6592 9.1787 9.1796 10.8149 10.8208 k =-0.0385 0.0370 0.0534 ( 2828 PWs) bands (ev): -15.7929 -15.7929 -13.9773 -13.9772 -13.9704 -13.9702 -13.4651 -13.4648 -5.1803 -5.1802 -2.2408 -2.2390 -2.2072 -2.2068 -1.4498 -1.4476 -0.1286 -0.1275 0.0039 0.0056 1.1465 1.1477 1.1808 1.1831 1.5807 1.5836 1.9269 1.9288 2.0027 2.0058 2.3787 2.3826 5.0806 5.0810 7.6549 7.6571 9.1704 9.1712 10.8208 10.8256 k =-0.0308 0.0296 0.0427 ( 2838 PWs) bands (ev): -15.7975 -15.7975 -13.9744 -13.9743 -13.9695 -13.9694 -13.4620 -13.4618 -5.1773 -5.1773 -2.2354 -2.2339 -2.2127 -2.2124 -1.4546 -1.4527 -0.1277 -0.1268 0.0004 0.0018 1.1467 1.1478 1.1692 1.1711 1.5727 1.5750 1.9521 1.9536 2.0037 2.0058 2.3819 2.3850 5.0552 5.0555 7.6535 7.6552 9.1635 9.1641 10.8257 10.8294 k =-0.0231 0.0222 0.0321 ( 2838 PWs) bands (ev): -15.8011 -15.8011 -13.9722 -13.9722 -13.9687 -13.9686 -13.4596 -13.4594 -5.1750 -5.1750 -2.2314 -2.2301 -2.2167 -2.2164 -1.4582 -1.4568 -0.1269 -0.1263 -0.0023 -0.0012 1.1469 1.1478 1.1600 1.1613 1.5664 1.5682 1.9717 1.9728 2.0052 2.0065 2.3845 2.3868 5.0349 5.0352 7.6524 7.6537 9.1580 9.1585 10.8294 10.8322 k =-0.0154 0.0148 0.0214 ( 2844 PWs) bands (ev): -15.8037 -15.8037 -13.9708 -13.9708 -13.9679 -13.9679 -13.4578 -13.4577 -5.1734 -5.1733 -2.2289 -2.2281 -2.2189 -2.2188 -1.4608 -1.4598 -0.1264 -0.1260 -0.0041 -0.0034 1.1469 1.1478 1.1533 1.1543 1.5621 1.5632 1.9845 1.9854 2.0079 2.0083 2.3866 2.3881 5.0202 5.0204 7.6517 7.6526 9.1541 9.1544 10.8322 10.8340 k =-0.0077 0.0074 0.0107 ( 2844 PWs) bands (ev): -15.8052 -15.8052 -13.9701 -13.9701 -13.9674 -13.9674 -13.4568 -13.4567 -5.1724 -5.1723 -2.2280 -2.2277 -2.2195 -2.2195 -1.4622 -1.4617 -0.1261 -0.1259 -0.0051 -0.0047 1.1467 1.1473 1.1497 1.1502 1.5595 1.5601 1.9908 1.9915 2.0110 2.0111 2.3879 2.3887 5.0113 5.0113 7.6513 7.6518 9.1517 9.1519 10.8341 10.8350 k = 0.0000 0.0000 0.0000 ( 2845 PWs) bands (ev): -15.8057 -15.8057 -13.9699 -13.9699 -13.9672 -13.9672 -13.4564 -13.4564 -5.1720 -5.1720 -2.2278 -2.2278 -2.2196 -2.2196 -1.4625 -1.4625 -0.1259 -0.1259 -0.0053 -0.0053 1.1465 1.1465 1.1491 1.1491 1.5589 1.5589 1.9928 1.9928 2.0125 2.0125 2.3887 2.3887 5.0083 5.0083 7.6514 7.6514 9.1510 9.1510 10.8350 10.8350 k = 0.0000 0.0000 0.0000 ( 2845 PWs) bands (ev): -15.8057 -15.8057 -13.9699 -13.9699 -13.9672 -13.9672 -13.4564 -13.4564 -5.1720 -5.1720 -2.2278 -2.2278 -2.2196 -2.2196 -1.4625 -1.4625 -0.1259 -0.1259 -0.0053 -0.0053 1.1465 1.1465 1.1491 1.1491 1.5589 1.5589 1.9928 1.9928 2.0125 2.0125 2.3887 2.3887 5.0083 5.0083 7.6514 7.6514 9.1510 9.1510 10.8350 10.8350 k = 0.0104 0.0108 0.0000 ( 2849 PWs) bands (ev): -15.8052 -15.8052 -13.9700 -13.9700 -13.9673 -13.9673 -13.4568 -13.4568 -5.1730 -5.1730 -2.2268 -2.2268 -2.2186 -2.2186 -1.4610 -1.4610 -0.1513 -0.1513 0.0201 0.0201 1.1471 1.1471 1.1497 1.1497 1.5578 1.5578 1.9925 1.9925 2.0121 2.0121 2.3857 2.3857 5.0112 5.0112 7.6524 7.6524 9.1522 9.1522 10.8317 10.8317 k = 0.0208 0.0217 0.0000 ( 2849 PWs) bands (ev): -15.8036 -15.8036 -13.9705 -13.9705 -13.9678 -13.9678 -13.4581 -13.4581 -5.1759 -5.1759 -2.2239 -2.2239 -2.2157 -2.2157 -1.4565 -1.4565 -0.2013 -0.2013 0.0700 0.0700 1.1489 1.1489 1.1515 1.1515 1.5546 1.5546 1.9916 1.9916 2.0112 2.0112 2.3768 2.3768 5.0200 5.0200 7.6555 7.6555 9.1559 9.1559 10.8220 10.8220 k = 0.0312 0.0325 0.0000 ( 2849 PWs) bands (ev): -15.8010 -15.8010 -13.9714 -13.9714 -13.9687 -13.9687 -13.4603 -13.4603 -5.1806 -5.1806 -2.2191 -2.2191 -2.2109 -2.2109 -1.4490 -1.4490 -0.2572 -0.2572 0.1258 0.1258 1.1520 1.1520 1.1545 1.1545 1.5492 1.5492 1.9900 1.9900 2.0096 2.0096 2.3622 2.3622 5.0344 5.0344 7.6607 7.6607 9.1620 9.1620 10.8059 10.8059 k = 0.0417 0.0433 0.0000 ( 2845 PWs) bands (ev): -15.7973 -15.7973 -13.9725 -13.9725 -13.9698 -13.9698 -13.4634 -13.4634 -5.1872 -5.1872 -2.2124 -2.2124 -2.2042 -2.2042 -1.4387 -1.4387 -0.3145 -0.3145 0.1831 0.1831 1.1562 1.1562 1.1586 1.1586 1.5419 1.5419 1.9880 1.9880 2.0074 2.0074 2.3422 2.3422 5.0542 5.0542 7.6679 7.6679 9.1706 9.1706 10.7836 10.7836 k = 0.0521 0.0541 0.0000 ( 2825 PWs) bands (ev): -15.7926 -15.7926 -13.9740 -13.9740 -13.9713 -13.9713 -13.4673 -13.4673 -5.1956 -5.1956 -2.2038 -2.2038 -2.1956 -2.1956 -1.4259 -1.4259 -0.3718 -0.3718 0.2404 0.2404 1.1615 1.1615 1.1639 1.1639 1.5328 1.5328 1.9854 1.9854 2.0047 2.0047 2.3171 2.3171 5.0791 5.0791 7.6771 7.6771 9.1817 9.1817 10.7552 10.7552 k = 0.0625 0.0650 0.0000 ( 2825 PWs) bands (ev): -15.7869 -15.7869 -13.9758 -13.9758 -13.9731 -13.9731 -13.4721 -13.4721 -5.2056 -5.2056 -2.1933 -2.1933 -2.1852 -2.1852 -1.4109 -1.4109 -0.4283 -0.4283 0.2970 0.2970 1.1679 1.1679 1.1702 1.1702 1.5220 1.5220 1.9823 1.9823 2.0014 2.0014 2.2872 2.2872 5.1086 5.1086 7.6881 7.6881 9.1951 9.1951 10.7210 10.7210 k = 0.0729 0.0758 0.0000 ( 2825 PWs) bands (ev): -15.7801 -15.7801 -13.9779 -13.9779 -13.9753 -13.9753 -13.4778 -13.4778 -5.2173 -5.2173 -2.1809 -2.1809 -2.1729 -2.1729 -1.3941 -1.3941 -0.4835 -0.4835 0.3524 0.3524 1.1754 1.1754 1.1775 1.1775 1.5100 1.5100 1.9787 1.9787 1.9977 1.9977 2.2531 2.2531 5.1423 5.1423 7.7008 7.7008 9.2109 9.2109 10.6813 10.6813 k = 0.0833 0.0866 0.0000 ( 2821 PWs) bands (ev): -15.7724 -15.7724 -13.9803 -13.9803 -13.9777 -13.9777 -13.4844 -13.4844 -5.2304 -5.2304 -2.1668 -2.1668 -2.1588 -2.1588 -1.3759 -1.3759 -0.5366 -0.5366 0.4063 0.4063 1.1837 1.1837 1.1857 1.1857 1.4969 1.4969 1.9748 1.9748 1.9936 1.9936 2.2153 2.2153 5.1797 5.1797 7.7151 7.7151 9.2292 9.2292 10.6363 10.6363 k = 0.0938 0.0974 0.0000 ( 2813 PWs) bands (ev): -15.7636 -15.7636 -13.9830 -13.9830 -13.9804 -13.9804 -13.4918 -13.4918 -5.2448 -5.2448 -2.1509 -2.1509 -2.1429 -2.1429 -1.3573 -1.3573 -0.5872 -0.5872 0.4581 0.4581 1.1929 1.1929 1.1947 1.1947 1.4832 1.4832 1.9706 1.9706 1.9892 1.9892 2.1742 2.1742 5.2204 5.2204 7.7309 7.7309 9.2498 9.2498 10.5865 10.5865 k = 0.1042 0.1083 0.0000 ( 2821 PWs) bands (ev): -15.7539 -15.7539 -13.9860 -13.9860 -13.9834 -13.9834 -13.5000 -13.5000 -5.2604 -5.2604 -2.1332 -2.1332 -2.1253 -2.1253 -1.3390 -1.3390 -0.6341 -0.6341 0.5073 0.5073 1.2027 1.2027 1.2043 1.2043 1.4694 1.4694 1.9661 1.9662 1.9845 1.9845 2.1304 2.1304 5.2638 5.2638 7.7480 7.7480 9.2728 9.2728 10.5321 10.5321 k = 0.1146 0.1191 0.0000 ( 2829 PWs) bands (ev): -15.7432 -15.7432 -13.9892 -13.9892 -13.9866 -13.9866 -13.5091 -13.5091 -5.2771 -5.2771 -2.1139 -2.1139 -2.1061 -2.1061 -1.3224 -1.3224 -0.6763 -0.6763 0.5535 0.5535 1.2131 1.2131 1.2145 1.2145 1.4560 1.4560 1.9616 1.9616 1.9798 1.9798 2.0845 2.0845 5.3095 5.3095 7.7662 7.7662 9.2981 9.2981 10.4736 10.4736 k = 0.1250 0.1299 0.0000 ( 2829 PWs) bands (ev): -15.7315 -15.7315 -13.9927 -13.9927 -13.9901 -13.9901 -13.5191 -13.5191 -5.2948 -5.2948 -2.0929 -2.0929 -2.0852 -2.0852 -1.3091 -1.3091 -0.7123 -0.7123 0.5959 0.5959 1.2239 1.2239 1.2251 1.2252 1.4436 1.4437 1.9568 1.9568 1.9751 1.9751 2.0371 2.0371 5.3571 5.3571 7.7853 7.7853 9.3258 9.3258 10.4113 10.4113 k = 0.1354 0.1407 0.0000 ( 2821 PWs) bands (ev): -15.7189 -15.7189 -13.9964 -13.9964 -13.9939 -13.9939 -13.5298 -13.5298 -5.3132 -5.3132 -2.0704 -2.0704 -2.0627 -2.0627 -1.3008 -1.3008 -0.7403 -0.7403 0.6339 0.6339 1.2348 1.2348 1.2360 1.2360 1.4329 1.4329 1.9510 1.9511 1.9707 1.9707 1.9899 1.9899 5.4062 5.4062 7.8052 7.8052 9.3558 9.3558 10.3456 10.3456 k = 0.1458 0.1516 0.0000 ( 2805 PWs) bands (ev): -15.7054 -15.7054 -14.0003 -14.0003 -13.9978 -13.9978 -13.5414 -13.5414 -5.3323 -5.3323 -2.0463 -2.0463 -2.0387 -2.0387 -1.2994 -1.2994 -0.7586 -0.7586 0.6666 0.6666 1.2456 1.2456 1.2469 1.2469 1.4245 1.4245 1.9308 1.9309 1.9568 1.9569 1.9667 1.9667 5.4565 5.4565 7.8256 7.8256 9.3882 9.3882 10.2768 10.2768 k = 0.1562 0.1624 0.0000 ( 2821 PWs) bands (ev): -15.6910 -15.6910 -14.0044 -14.0044 -14.0019 -14.0019 -13.5538 -13.5538 -5.3519 -5.3519 -2.0208 -2.0208 -2.0133 -2.0133 -1.3063 -1.3063 -0.7661 -0.7661 0.6935 0.6935 1.2560 1.2561 1.2575 1.2576 1.4189 1.4189 1.8852 1.8852 1.9500 1.9500 1.9632 1.9633 5.5076 5.5076 7.8463 7.8463 9.4229 9.4229 10.2052 10.2052 k = 0.1667 0.1732 0.0000 ( 2809 PWs) bands (ev): -15.6758 -15.6758 -14.0087 -14.0087 -14.0063 -14.0063 -13.5670 -13.5670 -5.3719 -5.3719 -1.9940 -1.9939 -1.9865 -1.9865 -1.3217 -1.3217 -0.7626 -0.7626 0.7138 0.7138 1.2659 1.2659 1.2678 1.2678 1.4162 1.4162 1.8372 1.8372 1.9474 1.9474 1.9607 1.9607 5.5591 5.5591 7.8671 7.8671 9.4599 9.4599 10.1314 10.1315 k = 0.1771 0.1840 0.0000 ( 2809 PWs) bands (ev): -15.6597 -15.6597 -14.0131 -14.0131 -14.0107 -14.0107 -13.5810 -13.5810 -5.3922 -5.3922 -1.9658 -1.9658 -1.9584 -1.9584 -1.3450 -1.3450 -0.7490 -0.7490 0.7273 0.7273 1.2748 1.2748 1.2772 1.2773 1.4161 1.4161 1.7907 1.7907 1.9463 1.9464 1.9592 1.9592 5.6109 5.6109 7.8878 7.8878 9.4992 9.4992 10.0554 10.0554 k = 0.1875 0.1949 0.0000 ( 2809 PWs) bands (ev): -15.6428 -15.6428 -14.0177 -14.0177 -14.0153 -14.0153 -13.5957 -13.5957 -5.4126 -5.4126 -1.9364 -1.9364 -1.9291 -1.9291 -1.3747 -1.3747 -0.7267 -0.7267 0.7339 0.7339 1.2826 1.2826 1.2857 1.2857 1.4174 1.4174 1.7477 1.7477 1.9469 1.9469 1.9591 1.9591 5.6627 5.6627 7.9080 7.9080 9.5410 9.5410 9.9778 9.9778 k = 0.1979 0.2057 0.0000 ( 2822 PWs) bands (ev): -15.6252 -15.6252 -14.0224 -14.0224 -14.0201 -14.0201 -13.6111 -13.6111 -5.4330 -5.4330 -1.9058 -1.9058 -1.8986 -1.8986 -1.4092 -1.4092 -0.6976 -0.6976 0.7339 0.7339 1.2889 1.2889 1.2927 1.2928 1.4174 1.4174 1.7108 1.7108 1.9492 1.9492 1.9606 1.9606 5.7143 5.7143 7.9275 7.9275 9.5851 9.5851 9.8988 9.8988 k = 0.2083 0.2165 0.0000 ( 2822 PWs) bands (ev): -15.6069 -15.6069 -14.0272 -14.0272 -14.0249 -14.0249 -13.6273 -13.6273 -5.4533 -5.4533 -1.8743 -1.8743 -1.8672 -1.8672 -1.4470 -1.4470 -0.6634 -0.6634 0.7280 0.7280 1.2935 1.2935 1.2982 1.2982 1.4125 1.4125 1.6835 1.6835 1.9534 1.9534 1.9640 1.9640 5.7656 5.7656 7.9461 7.9461 9.6315 9.6315 9.8188 9.8188 k = 0.2188 0.2273 0.0000 ( 2822 PWs) bands (ev): -15.5878 -15.5878 -14.0321 -14.0321 -14.0298 -14.0298 -13.6441 -13.6441 -5.4734 -5.4734 -1.8417 -1.8417 -1.8347 -1.8347 -1.4869 -1.4869 -0.6252 -0.6252 0.7169 0.7169 1.2961 1.2961 1.3017 1.3017 1.3988 1.3988 1.6693 1.6693 1.9597 1.9597 1.9694 1.9694 5.8164 5.8164 7.9636 7.9636 9.6803 9.6803 9.7381 9.7383 k = 0.2292 0.2382 0.0000 ( 2822 PWs) bands (ev): -15.5681 -15.5681 -14.0370 -14.0370 -14.0348 -14.0348 -13.6616 -13.6616 -5.4933 -5.4933 -1.8084 -1.8084 -1.8014 -1.8014 -1.5281 -1.5281 -0.5842 -0.5842 0.7017 0.7017 1.2964 1.2965 1.3031 1.3031 1.3749 1.3749 1.6689 1.6689 1.9683 1.9683 1.9771 1.9771 5.8665 5.8665 7.9797 7.9797 9.6568 9.6568 9.6753 9.6753 k = 0.2396 0.2490 0.0000 ( 2810 PWs) bands (ev): -15.5478 -15.5478 -14.0419 -14.0419 -14.0397 -14.0397 -13.6797 -13.6797 -5.5128 -5.5128 -1.7743 -1.7743 -1.7674 -1.7674 -1.5699 -1.5699 -0.5411 -0.5411 0.6830 0.6830 1.2941 1.2942 1.3022 1.3022 1.3427 1.3427 1.6803 1.6803 1.9791 1.9792 1.9870 1.9871 5.9160 5.9160 7.9943 7.9943 9.5755 9.5755 9.5938 9.5938 k = 0.2500 0.2598 0.0000 ( 2818 PWs) bands (ev): -15.5270 -15.5270 -14.0469 -14.0469 -14.0447 -14.0447 -13.6983 -13.6983 -5.5319 -5.5319 -1.7395 -1.7395 -1.7328 -1.7328 -1.6118 -1.6118 -0.4966 -0.4966 0.6618 0.6618 1.2866 1.2867 1.2987 1.2988 1.3079 1.3080 1.6999 1.6999 1.9923 1.9923 1.9993 1.9994 5.9646 5.9646 8.0070 8.0070 9.4943 9.4943 9.5123 9.5123 k = 0.2604 0.2706 0.0000 ( 2826 PWs) bands (ev): -15.5056 -15.5056 -14.0519 -14.0519 -14.0497 -14.0497 -13.7175 -13.7175 -5.5504 -5.5504 -1.7044 -1.7044 -1.6977 -1.6977 -1.6533 -1.6533 -0.4513 -0.4513 0.6387 0.6387 1.2569 1.2570 1.2886 1.2886 1.2942 1.2942 1.7247 1.7247 2.0076 2.0077 2.0139 2.0140 6.0124 6.0124 8.0179 8.0179 9.4135 9.4136 9.4311 9.4311 k = 0.2708 0.2815 0.0000 ( 2818 PWs) bands (ev): -15.4838 -15.4838 -14.0568 -14.0568 -14.0547 -14.0547 -13.7372 -13.7372 -5.5684 -5.5684 -1.6949 -1.6949 -1.6684 -1.6684 -1.6619 -1.6619 -0.4055 -0.4055 0.6144 0.6144 1.2149 1.2149 1.2790 1.2790 1.2864 1.2864 1.7527 1.7527 2.0251 2.0252 2.0307 2.0307 6.0593 6.0593 8.0267 8.0267 9.3335 9.3335 9.3507 9.3507 k = 0.2812 0.2923 0.0000 ( 2826 PWs) bands (ev): -15.4617 -15.4617 -14.0617 -14.0617 -14.0596 -14.0596 -13.7573 -13.7573 -5.5858 -5.5858 -1.7348 -1.7348 -1.6327 -1.6327 -1.6262 -1.6262 -0.3597 -0.3597 0.5892 0.5892 1.1712 1.1712 1.2683 1.2683 1.2766 1.2767 1.7825 1.7825 2.0444 2.0445 2.0494 2.0494 6.1052 6.1052 8.0333 8.0333 9.2544 9.2544 9.2712 9.2712 k = 0.2917 0.3031 0.0000 ( 2834 PWs) bands (ev): -15.4393 -15.4393 -14.0665 -14.0665 -14.0644 -14.0644 -13.7777 -13.7777 -5.6025 -5.6025 -1.7739 -1.7739 -1.5967 -1.5967 -1.5903 -1.5903 -0.3142 -0.3142 0.5638 0.5638 1.1273 1.1274 1.2561 1.2561 1.2650 1.2650 1.8131 1.8131 2.0654 2.0655 2.0698 2.0699 6.1501 6.1501 8.0377 8.0377 9.1765 9.1765 9.1930 9.1930 k = 0.3021 0.3139 0.0000 ( 2842 PWs) bands (ev): -15.4166 -15.4166 -14.0712 -14.0712 -14.0692 -14.0692 -13.7984 -13.7984 -5.6185 -5.6185 -1.8119 -1.8119 -1.5607 -1.5607 -1.5544 -1.5544 -0.2693 -0.2693 0.5384 0.5384 1.0840 1.0841 1.2423 1.2423 1.2517 1.2517 1.8440 1.8440 2.0878 2.0878 2.0917 2.0918 6.1940 6.1940 8.0398 8.0398 9.1001 9.1001 9.1163 9.1163 k = 0.3125 0.3248 0.0000 ( 2842 PWs) bands (ev): -15.3938 -15.3938 -14.0757 -14.0757 -14.0738 -14.0738 -13.8193 -13.8193 -5.6338 -5.6338 -1.8486 -1.8486 -1.5250 -1.5250 -1.5187 -1.5187 -0.2253 -0.2253 0.5135 0.5135 1.0416 1.0416 1.2272 1.2272 1.2369 1.2369 1.8746 1.8746 2.1113 2.1113 2.1148 2.1149 6.2369 6.2369 8.0397 8.0397 9.0255 9.0255 9.0414 9.0414 k = 0.3229 0.3356 0.0000 ( 2850 PWs) bands (ev): -15.3710 -15.3710 -14.0802 -14.0802 -14.0783 -14.0783 -13.8404 -13.8404 -5.6483 -5.6483 -1.8838 -1.8838 -1.4895 -1.4895 -1.4833 -1.4833 -0.1824 -0.1824 0.4893 0.4893 1.0003 1.0003 1.2110 1.2110 1.2209 1.2209 1.9046 1.9046 2.1356 2.1356 2.1388 2.1389 6.2786 6.2786 8.0373 8.0373 8.9530 8.9530 8.9685 8.9685 k = 0.3333 0.3464 0.0000 ( 2854 PWs) bands (ev): -15.3482 -15.3482 -14.0845 -14.0845 -14.0827 -14.0827 -13.8615 -13.8615 -5.6620 -5.6620 -1.9176 -1.9176 -1.4546 -1.4546 -1.4484 -1.4484 -0.1409 -0.1409 0.4661 0.4661 0.9603 0.9603 1.1939 1.1939 1.2040 1.2040 1.9337 1.9337 2.1604 2.1605 2.1634 2.1635 6.3192 6.3192 8.0329 8.0329 8.8827 8.8827 8.8979 8.8980 k = 0.3438 0.3572 0.0000 ( 2854 PWs) bands (ev): -15.3255 -15.3255 -14.0887 -14.0887 -14.0868 -14.0868 -13.8825 -13.8825 -5.6749 -5.6749 -1.9497 -1.9497 -1.4204 -1.4204 -1.4142 -1.4142 -0.1012 -0.1012 0.4443 0.4443 0.9217 0.9217 1.1762 1.1762 1.1864 1.1864 1.9617 1.9617 2.1855 2.1856 2.1883 2.1884 6.3586 6.3586 8.0265 8.0265 8.8150 8.8150 8.8300 8.8300 k = 0.3542 0.3681 0.0000 ( 2854 PWs) bands (ev): -15.3032 -15.3032 -14.0926 -14.0926 -14.0908 -14.0908 -13.9033 -13.9033 -5.6870 -5.6870 -1.9800 -1.9800 -1.3870 -1.3870 -1.3808 -1.3808 -0.0634 -0.0634 0.4241 0.4241 0.8847 0.8847 1.1580 1.1580 1.1683 1.1683 1.9885 1.9885 2.2106 2.2106 2.2132 2.2133 6.3968 6.3968 8.0183 8.0183 8.7502 8.7502 8.7648 8.7648 k = 0.3646 0.3789 0.0000 ( 2850 PWs) bands (ev): -15.2812 -15.2812 -14.0964 -14.0964 -14.0946 -14.0946 -13.9238 -13.9238 -5.6982 -5.6982 -2.0086 -2.0086 -1.3546 -1.3546 -1.3485 -1.3485 -0.0280 -0.0280 0.4059 0.4059 0.8492 0.8492 1.1397 1.1397 1.1500 1.1500 2.0138 2.0138 2.2353 2.2354 2.2379 2.2379 6.4336 6.4336 8.0085 8.0085 8.6884 8.6884 8.7028 8.7028 k = 0.3750 0.3897 0.0000 ( 2850 PWs) bands (ev): -15.2598 -15.2598 -14.0999 -14.0999 -14.0982 -14.0982 -13.9438 -13.9438 -5.7086 -5.7086 -2.0354 -2.0354 -1.3236 -1.3236 -1.3174 -1.3174 0.0048 0.0048 0.3901 0.3901 0.8154 0.8154 1.1215 1.1215 1.1317 1.1317 2.0376 2.0376 2.2595 2.2596 2.2620 2.2620 6.4689 6.4689 7.9973 7.9973 8.6300 8.6300 8.6441 8.6441 k = 0.3854 0.4005 0.0000 ( 2850 PWs) bands (ev): -15.2392 -15.2392 -14.1032 -14.1032 -14.1015 -14.1015 -13.9633 -13.9633 -5.7182 -5.7182 -2.0602 -2.0602 -1.2939 -1.2939 -1.2878 -1.2878 0.0344 0.0344 0.3770 0.3770 0.7832 0.7832 1.1037 1.1037 1.1138 1.1138 2.0598 2.0598 2.2829 2.2829 2.2853 2.2853 6.5026 6.5026 7.9851 7.9851 8.5751 8.5751 8.5890 8.5890 k = 0.3958 0.4114 0.0000 ( 2842 PWs) bands (ev): -15.2194 -15.2194 -14.1063 -14.1063 -14.1046 -14.1046 -13.9819 -13.9819 -5.7269 -5.7269 -2.0831 -2.0831 -1.2659 -1.2659 -1.2598 -1.2598 0.0605 0.0605 0.3671 0.3671 0.7528 0.7528 1.0863 1.0863 1.0963 1.0963 2.0803 2.0803 2.3052 2.3052 2.3075 2.3076 6.5345 6.5345 7.9720 7.9720 8.5241 8.5241 8.5377 8.5377 k = 0.4062 0.4222 0.0000 ( 2846 PWs) bands (ev): -15.2006 -15.2006 -14.1091 -14.1091 -14.1075 -14.1075 -13.9997 -13.9997 -5.7347 -5.7347 -2.1040 -2.1040 -1.2398 -1.2398 -1.2337 -1.2337 0.0825 0.0825 0.3609 0.3609 0.7241 0.7241 1.0698 1.0698 1.0797 1.0797 2.0990 2.0990 2.3262 2.3262 2.3284 2.3285 6.5645 6.5645 7.9586 7.9586 8.4772 8.4772 8.4905 8.4905 k = 0.4167 0.4330 0.0000 ( 2838 PWs) bands (ev): -15.1831 -15.1831 -14.1117 -14.1117 -14.1101 -14.1101 -14.0163 -14.0163 -5.7418 -5.7418 -2.1227 -2.1227 -1.2157 -1.2157 -1.2096 -1.2096 0.1003 0.1003 0.3586 0.3586 0.6971 0.6971 1.0542 1.0542 1.0640 1.0640 2.1158 2.1158 2.3456 2.3456 2.3478 2.3479 6.5924 6.5924 7.9451 7.9451 8.4345 8.4345 8.4477 8.4477 k = 0.4271 0.4438 0.0000 ( 2838 PWs) bands (ev): -15.1669 -15.1669 -14.1139 -14.1139 -14.1124 -14.1124 -14.0315 -14.0315 -5.7479 -5.7479 -2.1394 -2.1394 -1.1939 -1.1939 -1.1877 -1.1877 0.1137 0.1137 0.3602 0.3602 0.6719 0.6719 1.0399 1.0399 1.0496 1.0496 2.1308 2.1308 2.3633 2.3633 2.3655 2.3655 6.6179 6.6179 7.9319 7.9319 8.3963 8.3963 8.4093 8.4093 k = 0.4375 0.4547 0.0000 ( 2838 PWs) bands (ev): -15.1525 -15.1525 -14.1159 -14.1159 -14.1144 -14.1144 -14.0453 -14.0453 -5.7533 -5.7533 -2.1539 -2.1539 -1.1745 -1.1745 -1.1683 -1.1683 0.1231 0.1231 0.3654 0.3654 0.6486 0.6486 1.0271 1.0271 1.0366 1.0366 2.1439 2.1439 2.3790 2.3791 2.3812 2.3812 6.6407 6.6407 7.9194 7.9194 8.3627 8.3627 8.3756 8.3756 k = 0.4479 0.4655 0.0000 ( 2834 PWs) bands (ev): -15.1398 -15.1398 -14.1176 -14.1176 -14.1161 -14.1161 -14.0574 -14.0574 -5.7578 -5.7578 -2.1663 -2.1663 -1.1578 -1.1578 -1.1516 -1.1516 0.1291 0.1291 0.3732 0.3732 0.6274 0.6274 1.0158 1.0158 1.0252 1.0252 2.1550 2.1550 2.3927 2.3927 2.3948 2.3948 6.6606 6.6606 7.9080 7.9080 8.3341 8.3341 8.3468 8.3468 k = 0.4583 0.4763 0.0000 ( 2834 PWs) bands (ev): -15.1291 -15.1291 -14.1190 -14.1190 -14.1175 -14.1175 -14.0675 -14.0675 -5.7615 -5.7615 -2.1764 -2.1764 -1.1438 -1.1438 -1.1376 -1.1376 0.1326 0.1326 0.3827 0.3827 0.6084 0.6084 1.0063 1.0064 1.0157 1.0157 2.1641 2.1641 2.4040 2.4040 2.4061 2.4062 6.6774 6.6774 7.8980 7.8980 8.3104 8.3104 8.3229 8.3229 k = 0.4688 0.4871 0.0000 ( 2830 PWs) bands (ev): -15.1206 -15.1206 -14.1201 -14.1201 -14.1186 -14.1186 -14.0756 -14.0756 -5.7643 -5.7643 -2.1843 -2.1843 -1.1329 -1.1328 -1.1266 -1.1266 0.1344 0.1344 0.3924 0.3924 0.5921 0.5921 0.9988 0.9988 1.0081 1.0081 2.1712 2.1712 2.4130 2.4130 2.4151 2.4151 6.6908 6.6908 7.8898 7.8898 8.2918 8.2918 8.3043 8.3043 k = 0.4792 0.4980 0.0000 ( 2850 PWs) bands (ev): -15.1145 -15.1145 -14.1209 -14.1209 -14.1194 -14.1194 -14.0815 -14.0815 -5.7664 -5.7664 -2.1900 -2.1900 -1.1249 -1.1249 -1.1187 -1.1187 0.1353 0.1353 0.4010 0.4010 0.5793 0.5793 0.9934 0.9934 1.0025 1.0025 2.1763 2.1763 2.4195 2.4195 2.4216 2.4216 6.7005 6.7005 7.8837 7.8837 8.2785 8.2785 8.2909 8.2909 k = 0.4896 0.5088 0.0000 ( 2850 PWs) bands (ev): -15.1107 -15.1107 -14.1214 -14.1214 -14.1199 -14.1199 -14.0851 -14.0851 -5.7676 -5.7676 -2.1934 -2.1934 -1.1201 -1.1201 -1.1138 -1.1138 0.1356 0.1356 0.4070 0.4070 0.5710 0.5710 0.9900 0.9900 0.9992 0.9992 2.1794 2.1794 2.4234 2.4234 2.4255 2.4255 6.7064 6.7064 7.8800 7.8800 8.2704 8.2704 8.2828 8.2828 k = 0.5000 0.5196 0.0000 ( 2850 PWs) bands (ev): -15.1095 -15.1095 -14.1216 -14.1216 -14.1200 -14.1200 -14.0863 -14.0863 -5.7680 -5.7680 -2.1945 -2.1945 -1.1185 -1.1185 -1.1122 -1.1122 0.1356 0.1356 0.4092 0.4092 0.5681 0.5681 0.9889 0.9889 0.9981 0.9981 2.1804 2.1804 2.4247 2.4247 2.4268 2.4268 6.7084 6.7084 7.8788 7.8788 8.2678 8.2678 8.2801 8.2801 k = 0.5000 0.5196 0.0000 ( 2850 PWs) bands (ev): -15.1095 -15.1095 -14.1216 -14.1216 -14.1200 -14.1200 -14.0863 -14.0863 -5.7680 -5.7680 -2.1945 -2.1945 -1.1185 -1.1185 -1.1122 -1.1122 0.1356 0.1356 0.4092 0.4092 0.5681 0.5681 0.9889 0.9889 0.9981 0.9981 2.1804 2.1804 2.4247 2.4247 2.4268 2.4268 6.7084 6.7084 7.8788 7.8788 8.2678 8.2678 8.2801 8.2801 k = 0.4923 0.5270 0.0106 ( 2850 PWs) bands (ev): -15.1095 -15.1095 -14.1231 -14.1223 -14.1205 -14.1204 -14.0850 -14.0844 -5.7675 -5.7674 -2.1949 -2.1947 -1.1196 -1.1188 -1.1130 -1.1129 0.1360 0.1369 0.4075 0.4087 0.5627 0.5640 0.9911 0.9919 1.0015 1.0026 2.1796 2.1800 2.4244 2.4247 2.4268 2.4270 6.7075 6.7078 7.8767 7.8790 8.2687 8.2710 8.2822 8.2824 k = 0.4847 0.5344 0.0213 ( 2850 PWs) bands (ev): -15.1098 -15.1097 -14.1274 -14.1263 -14.1206 -14.1204 -14.0808 -14.0799 -5.7657 -5.7657 -2.1958 -2.1954 -1.1222 -1.1207 -1.1151 -1.1148 0.1377 0.1396 0.4036 0.4062 0.5491 0.5517 0.9942 0.9951 1.0171 1.0183 2.1776 2.1784 2.4229 2.4236 2.4276 2.4284 6.7053 6.7059 7.8730 7.8775 8.2736 8.2773 8.2888 8.2901 k = 0.4770 0.5417 0.0319 ( 2862 PWs) bands (ev): -15.1102 -15.1101 -14.1333 -14.1320 -14.1203 -14.1200 -14.0751 -14.0739 -5.7629 -5.7628 -2.1972 -2.1967 -1.1264 -1.1243 -1.1183 -1.1176 0.1404 0.1432 0.3969 0.4010 0.5301 0.5341 0.9968 0.9984 1.0427 1.0441 2.1744 2.1756 2.4201 2.4212 2.4297 2.4310 6.7018 6.7026 7.8679 7.8743 8.2818 8.2856 8.3005 8.3039 k = 0.4693 0.5491 0.0426 ( 2856 PWs) bands (ev): -15.1107 -15.1106 -14.1399 -14.1386 -14.1199 -14.1196 -14.0684 -14.0671 -5.7589 -5.7588 -2.1992 -2.1985 -1.1322 -1.1298 -1.1224 -1.1209 0.1434 0.1470 0.3866 0.3923 0.5099 0.5153 1.0000 1.0022 1.0753 1.0769 2.1700 2.1717 2.4162 2.4175 2.4328 2.4346 6.6969 6.6979 7.8615 7.8697 8.2925 8.2961 8.3177 8.3235 k = 0.4617 0.5565 0.0532 ( 2852 PWs) bands (ev): -15.1115 -15.1113 -14.1471 -14.1457 -14.1193 -14.1189 -14.0612 -14.0599 -5.7538 -5.7537 -2.2018 -2.2010 -1.1397 -1.1369 -1.1269 -1.1246 0.1455 0.1499 0.3710 0.3781 0.4932 0.4998 1.0039 1.0067 1.1126 1.1144 2.1647 2.1667 2.4111 2.4128 2.4369 2.4391 6.6907 6.6920 7.8541 7.8639 8.3054 8.3089 8.3403 8.3482 k = 0.4540 0.5639 0.0638 ( 2848 PWs) bands (ev): -15.1125 -15.1123 -14.1545 -14.1531 -14.1186 -14.1181 -14.0535 -14.0522 -5.7477 -5.7475 -2.2051 -2.2042 -1.1487 -1.1456 -1.1316 -1.1284 0.1457 0.1508 0.3492 0.3570 0.4840 0.4908 1.0084 1.0118 1.1529 1.1548 2.1583 2.1607 2.4050 2.4070 2.4419 2.4445 6.6833 6.6848 7.8461 7.8570 8.3208 8.3243 8.3680 8.3776 k = 0.4463 0.5713 0.0745 ( 2840 PWs) bands (ev): -15.1137 -15.1135 -14.1621 -14.1607 -14.1178 -14.1172 -14.0456 -14.0442 -5.7405 -5.7404 -2.2091 -2.2080 -1.1592 -1.1559 -1.1361 -1.1321 0.1429 0.1485 0.3218 0.3296 0.4836 0.4899 1.0133 1.0173 1.1951 1.1970 2.1510 2.1538 2.3978 2.4001 2.4477 2.4507 6.6747 6.6764 7.8374 7.8494 8.3385 8.3422 8.4002 8.4112 k = 0.4387 0.5786 0.0851 ( 2838 PWs) bands (ev): -15.1153 -15.1150 -14.1699 -14.1684 -14.1167 -14.1161 -14.0373 -14.0359 -5.7324 -5.7323 -2.2138 -2.2127 -1.1709 -1.1675 -1.1401 -1.1355 0.1363 0.1422 0.2906 0.2981 0.4912 0.4966 1.0186 1.0232 1.2383 1.2402 2.1429 2.1461 2.3897 2.3923 2.4542 2.4576 6.6650 6.6669 7.8284 7.8412 8.3587 8.3625 8.4367 8.4488 k = 0.4310 0.5860 0.0958 ( 2838 PWs) bands (ev): -15.1172 -15.1169 -14.1776 -14.1762 -14.1155 -14.1148 -14.0287 -14.0273 -5.7234 -5.7233 -2.2193 -2.2181 -1.1838 -1.1803 -1.1433 -1.1382 0.1255 0.1315 0.2576 0.2647 0.5053 0.5099 1.0241 1.0292 1.2818 1.2837 2.1341 2.1377 2.3805 2.3834 2.4614 2.4651 6.6542 6.6563 7.8190 7.8326 8.3812 8.3853 8.4770 8.4901 k = 0.4233 0.5934 0.1064 ( 2834 PWs) bands (ev): -15.1195 -15.1192 -14.1854 -14.1839 -14.1142 -14.1134 -14.0198 -14.0183 -5.7136 -5.7134 -2.2256 -2.2243 -1.1978 -1.1943 -1.1455 -1.1399 0.1103 0.1164 0.2241 0.2311 0.5246 0.5285 1.0298 1.0354 1.3251 1.3270 2.1248 2.1288 2.3705 2.3735 2.4691 2.4732 6.6424 6.6447 7.8094 7.8236 8.4060 8.4103 8.5210 8.5349 k = 0.4157 0.6008 0.1170 ( 2832 PWs) bands (ev): -15.1223 -15.1220 -14.1930 -14.1916 -14.1126 -14.1118 -14.0106 -14.0091 -5.7030 -5.7028 -2.2327 -2.2314 -1.2129 -1.2094 -1.1463 -1.1404 0.0909 0.0971 0.1913 0.1982 0.5480 0.5515 1.0355 1.0417 1.3677 1.3696 2.1152 2.1196 2.3595 2.3628 2.4773 2.4818 6.6298 6.6322 7.7997 7.8144 8.4330 8.4375 8.5684 8.5829 k = 0.4080 0.6081 0.1277 ( 2828 PWs) bands (ev): -15.1256 -15.1253 -14.2005 -14.1991 -14.1109 -14.1100 -14.0010 -13.9996 -5.6917 -5.6914 -2.2406 -2.2393 -1.2290 -1.2255 -1.1456 -1.1394 0.0676 0.0738 0.1600 0.1668 0.5744 0.5777 1.0413 1.0480 1.4092 1.4110 2.1055 2.1102 2.3476 2.3512 2.4859 2.4906 6.6162 6.6187 7.7899 7.8050 8.4621 8.4669 8.6190 8.6340 k = 0.4003 0.6155 0.1383 ( 2832 PWs) bands (ev): -15.1295 -15.1292 -14.2078 -14.2064 -14.1090 -14.1081 -13.9912 -13.9898 -5.6797 -5.6795 -2.2493 -2.2480 -1.2461 -1.2426 -1.1432 -1.1368 0.0411 0.0471 0.1305 0.1371 0.6029 0.6064 1.0470 1.0543 1.4492 1.4509 2.0958 2.1009 2.3349 2.3387 2.4947 2.4997 6.6019 6.6045 7.7801 7.7956 8.4932 8.4981 8.6724 8.6880 k = 0.3927 0.6229 0.1490 ( 2832 PWs) bands (ev): -15.1340 -15.1337 -14.2147 -14.2133 -14.1069 -14.1060 -13.9811 -13.9796 -5.6672 -5.6670 -2.2587 -2.2574 -1.2640 -1.2605 -1.1389 -1.1324 0.0120 0.0179 0.1029 0.1093 0.6326 0.6365 1.0528 1.0607 1.4873 1.4889 2.0865 2.0920 2.3215 2.3255 2.5036 2.5088 6.5869 6.5896 7.7704 7.7861 8.5261 8.5312 8.7286 8.7446 k = 0.3850 0.6303 0.1596 ( 2842 PWs) bands (ev): -15.1393 -15.1389 -14.2212 -14.2198 -14.1047 -14.1037 -13.9706 -13.9692 -5.6543 -5.6540 -2.2687 -2.2674 -1.2827 -1.2793 -1.1329 -1.1263 -0.0188 -0.0129 0.0770 0.0831 0.6629 0.6674 1.0586 1.0671 1.5230 1.5246 2.0778 2.0837 2.3073 2.3115 2.5124 2.5179 6.5713 6.5739 7.7607 7.7767 8.5606 8.5660 8.7873 8.8037 k = 0.3850 0.6303 0.1596 ( 2842 PWs) bands (ev): -15.1393 -15.1389 -14.2212 -14.2198 -14.1047 -14.1037 -13.9706 -13.9692 -5.6543 -5.6540 -2.2687 -2.2674 -1.2827 -1.2793 -1.1329 -1.1263 -0.0188 -0.0129 0.0770 0.0831 0.6629 0.6674 1.0586 1.0671 1.5230 1.5246 2.0778 2.0837 2.3073 2.3115 2.5124 2.5179 6.5713 6.5739 7.7607 7.7767 8.5606 8.5660 8.7873 8.8037 k = 0.3722 0.6259 0.1658 ( 2838 PWs) bands (ev): -15.1432 -15.1429 -14.2249 -14.2235 -14.1030 -14.1020 -13.9639 -13.9624 -5.6462 -5.6460 -2.2744 -2.2730 -1.2955 -1.2922 -1.1286 -1.1220 -0.0376 -0.0318 0.0636 0.0695 0.6809 0.6858 1.0622 1.0710 1.5430 1.5446 2.0719 2.0781 2.2990 2.3033 2.5169 2.5226 6.5613 6.5639 7.7555 7.7717 8.5826 8.5882 8.8241 8.8407 k = 0.3593 0.6216 0.1721 ( 2844 PWs) bands (ev): -15.1484 -15.1480 -14.2287 -14.2274 -14.1006 -14.0997 -13.9561 -13.9547 -5.6376 -5.6374 -2.2791 -2.2778 -1.3117 -1.3084 -1.1237 -1.1171 -0.0570 -0.0511 0.0526 0.0582 0.6992 0.7046 1.0658 1.0750 1.5624 1.5639 2.0641 2.0705 2.2914 2.2957 2.5201 2.5258 6.5501 6.5528 7.7512 7.7674 8.6069 8.6130 8.8640 8.8808 k = 0.3465 0.6173 0.1783 ( 2842 PWs) bands (ev): -15.1546 -15.1543 -14.2327 -14.2314 -14.0977 -14.0967 -13.9475 -13.9461 -5.6285 -5.6283 -2.2831 -2.2817 -1.3313 -1.3280 -1.1181 -1.1115 -0.0764 -0.0705 0.0438 0.0490 0.7176 0.7234 1.0694 1.0790 1.5807 1.5823 2.0546 2.0610 2.2847 2.2889 2.5219 2.5279 6.5380 6.5407 7.7478 7.7639 8.6333 8.6401 8.9068 8.9238 k = 0.3337 0.6130 0.1846 ( 2848 PWs) bands (ev): -15.1618 -15.1615 -14.2369 -14.2356 -14.0941 -14.0931 -13.9380 -13.9366 -5.6190 -5.6187 -2.2863 -2.2849 -1.3540 -1.3509 -1.1118 -1.1052 -0.0956 -0.0895 0.0370 0.0418 0.7359 0.7421 1.0731 1.0830 1.5975 1.5993 2.0437 2.0500 2.2789 2.2830 2.5226 2.5286 6.5253 6.5279 7.7452 7.7611 8.6616 8.6691 8.9521 8.9691 k = 0.3208 0.6086 0.1908 ( 2846 PWs) bands (ev): -15.1698 -15.1695 -14.2412 -14.2401 -14.0900 -14.0891 -13.9277 -13.9264 -5.6089 -5.6087 -2.2887 -2.2873 -1.3798 -1.3769 -1.1046 -1.0980 -0.1142 -0.1080 0.0321 0.0365 0.7539 0.7605 1.0769 1.0871 1.6124 1.6145 2.0319 2.0381 2.2741 2.2780 2.5220 2.5282 6.5122 6.5147 7.7432 7.7590 8.6917 8.7000 8.9993 9.0164 k = 0.3080 0.6043 0.1971 ( 2850 PWs) bands (ev): -15.1785 -15.1782 -14.2458 -14.2447 -14.0855 -14.0846 -13.9169 -13.9156 -5.5985 -5.5982 -2.2904 -2.2889 -1.4084 -1.4057 -1.0966 -1.0900 -0.1322 -0.1259 0.0290 0.0331 0.7712 0.7783 1.0810 1.0915 1.6249 1.6273 2.0197 2.0258 2.2702 2.2739 2.5204 2.5267 6.4988 6.5013 7.7420 7.7575 8.7233 8.7323 9.0481 9.0653 k = 0.2952 0.6000 0.2033 ( 2848 PWs) bands (ev): -15.1878 -15.1874 -14.2505 -14.2494 -14.0806 -14.0797 -13.9054 -13.9042 -5.5877 -5.5874 -2.2914 -2.2899 -1.4396 -1.4371 -1.0879 -1.0813 -0.1494 -0.1430 0.0277 0.0314 0.7878 0.7952 1.0854 1.0962 1.6346 1.6375 2.0078 2.0136 2.2670 2.2706 2.5177 2.5242 6.4855 6.4878 7.7413 7.7566 8.7563 8.7661 9.0981 9.1152 k = 0.2823 0.5956 0.2096 ( 2850 PWs) bands (ev): -15.1975 -15.1971 -14.2553 -14.2543 -14.0754 -14.0746 -13.8936 -13.8924 -5.5765 -5.5763 -2.2918 -2.2902 -1.4730 -1.4708 -1.0783 -1.0718 -0.1660 -0.1595 0.0282 0.0314 0.8031 0.8109 1.0905 1.1015 1.6412 1.6445 1.9965 2.0021 2.2645 2.2680 2.5140 2.5206 6.4723 6.4745 7.7412 7.7562 8.7905 8.8010 9.1486 9.1658 k = 0.2695 0.5913 0.2158 ( 2852 PWs) bands (ev): -15.2074 -15.2071 -14.2601 -14.2592 -14.0701 -14.0692 -13.8814 -13.8802 -5.5651 -5.5648 -2.2915 -2.2898 -1.5084 -1.5064 -1.0681 -1.0616 -0.1819 -0.1753 0.0303 0.0332 0.8170 0.8250 1.0964 1.1076 1.6444 1.6484 1.9863 1.9916 2.2625 2.2660 2.5094 2.5161 6.4594 6.4615 7.7417 7.7563 8.8258 8.8369 9.1993 9.2165 k = 0.2567 0.5870 0.2220 ( 2846 PWs) bands (ev): -15.2176 -15.2173 -14.2650 -14.2642 -14.0646 -14.0638 -13.8690 -13.8679 -5.5534 -5.5532 -2.2906 -2.2888 -1.5453 -1.5436 -1.0571 -1.0507 -0.1972 -0.1905 0.0340 0.0366 0.8292 0.8374 1.1035 1.1147 1.6443 1.6489 1.9774 1.9825 2.2610 2.2646 2.5040 2.5108 6.4470 6.4490 7.7427 7.7568 8.8618 8.8735 9.2497 9.2669 k = 0.2438 0.5826 0.2283 ( 2846 PWs) bands (ev): -15.2278 -15.2275 -14.2699 -14.2691 -14.0590 -14.0583 -13.8564 -13.8554 -5.5416 -5.5414 -2.2892 -2.2873 -1.5835 -1.5820 -1.0456 -1.0392 -0.2120 -0.2053 0.0392 0.0416 0.8393 0.8475 1.1120 1.1231 1.6410 1.6463 1.9697 1.9747 2.2600 2.2637 2.4977 2.5046 6.4351 6.4370 7.7440 7.7577 8.8985 8.9108 9.2993 9.3164 k = 0.2310 0.5783 0.2345 ( 2842 PWs) bands (ev): -15.2381 -15.2378 -14.2748 -14.2740 -14.0535 -14.0528 -13.8439 -13.8430 -5.5296 -5.5294 -2.2873 -2.2853 -1.6226 -1.6213 -1.0335 -1.0272 -0.2264 -0.2196 0.0459 0.0481 0.8472 0.8553 1.1220 1.1329 1.6351 1.6411 1.9629 1.9679 2.2593 2.2632 2.4908 2.4977 6.4239 6.4257 7.7458 7.7590 8.9357 8.9486 9.3476 9.3647 k = 0.2182 0.5740 0.2408 ( 2842 PWs) bands (ev): -15.2482 -15.2479 -14.2795 -14.2788 -14.0480 -14.0473 -13.8315 -13.8306 -5.5176 -5.5174 -2.2849 -2.2828 -1.6621 -1.6610 -1.0210 -1.0148 -0.2403 -0.2336 0.0538 0.0559 0.8527 0.8605 1.1337 1.1442 1.6270 1.6337 1.9567 1.9618 2.2591 2.2633 2.4832 2.4902 6.4134 6.4151 7.7478 7.7606 8.9732 8.9866 9.3941 9.4113 k = 0.2053 0.5697 0.2470 ( 2846 PWs) bands (ev): -15.2581 -15.2578 -14.2841 -14.2835 -14.0426 -14.0419 -13.8193 -13.8185 -5.5056 -5.5054 -2.2821 -2.2799 -1.7019 -1.7007 -1.0080 -1.0019 -0.2540 -0.2473 0.0630 0.0650 0.8557 0.8633 1.1468 1.1570 1.6176 1.6250 1.9507 1.9560 2.2592 2.2638 2.4750 2.4821 6.4036 6.4052 7.7502 7.7624 9.0109 9.0247 9.4385 9.4557 k = 0.1925 0.5653 0.2533 ( 2845 PWs) bands (ev): -15.2678 -15.2675 -14.2886 -14.2880 -14.0373 -14.0367 -13.8074 -13.8067 -5.4937 -5.4935 -2.2791 -2.2767 -1.7415 -1.7401 -0.9948 -0.9888 -0.2674 -0.2608 0.0732 0.0752 0.8564 0.8636 1.1614 1.1710 1.6074 1.6156 1.9444 1.9500 2.2598 2.2647 2.4663 2.4734 6.3947 6.3962 7.7528 7.7644 9.0485 9.0627 9.4804 9.4975 k = 0.1797 0.5610 0.2595 ( 2849 PWs) bands (ev): -15.2771 -15.2769 -14.2930 -14.2924 -14.0322 -14.0316 -13.7959 -13.7952 -5.4819 -5.4817 -2.2757 -2.2732 -1.7805 -1.7790 -0.9813 -0.9755 -0.2806 -0.2740 0.0843 0.0864 0.8549 0.8616 1.1770 1.1861 1.5973 1.6061 1.9375 1.9434 2.2607 2.2660 2.4572 2.4643 6.3867 6.3881 7.7555 7.7665 9.0858 9.1004 9.5193 9.5364 k = 0.1668 0.5567 0.2658 ( 2851 PWs) bands (ev): -15.2860 -15.2858 -14.2971 -14.2965 -14.0273 -14.0268 -13.7849 -13.7843 -5.4704 -5.4702 -2.2721 -2.2694 -1.8186 -1.8168 -0.9677 -0.9621 -0.2936 -0.2871 0.0962 0.0983 0.8514 0.8578 1.1932 1.2019 1.5879 1.5973 1.9296 1.9359 2.2621 2.2676 2.4478 2.4549 6.3794 6.3807 7.7584 7.7688 9.1227 9.1375 9.5550 9.5721 k = 0.1540 0.5523 0.2720 ( 2851 PWs) bands (ev): -15.2945 -15.2943 -14.3010 -14.3005 -14.0226 -14.0222 -13.7744 -13.7738 -5.4592 -5.4590 -2.2683 -2.2655 -1.8555 -1.8534 -0.9542 -0.9487 -0.3063 -0.3000 0.1087 0.1109 0.8461 0.8522 1.2097 1.2180 1.5797 1.5897 1.9206 1.9272 2.2637 2.2695 2.4382 2.4453 6.3730 6.3742 7.7613 7.7711 9.1589 9.1740 9.5873 9.6042 k = 0.1412 0.5480 0.2782 ( 2852 PWs) bands (ev): -15.3025 -15.3023 -14.3046 -14.3042 -14.0182 -14.0178 -13.7645 -13.7640 -5.4484 -5.4482 -2.2645 -2.2615 -1.8908 -1.8884 -0.9407 -0.9354 -0.3188 -0.3127 0.1217 0.1239 0.8395 0.8452 1.2259 1.2338 1.5734 1.5840 1.9102 1.9171 2.2657 2.2717 2.4285 2.4355 6.3674 6.3684 7.7643 7.7733 9.1943 9.2094 9.6159 9.6327 k = 0.1283 0.5437 0.2845 ( 2856 PWs) bands (ev): -15.3099 -15.3097 -14.3080 -14.3076 -14.0141 -14.0137 -13.7553 -13.7548 -5.4381 -5.4380 -2.2606 -2.2575 -1.9242 -1.9216 -0.9275 -0.9224 -0.3309 -0.3250 0.1348 0.1372 0.8318 0.8371 1.2415 1.2490 1.5695 1.5805 1.8985 1.9056 2.2680 2.2742 2.4188 2.4257 6.3625 6.3634 7.7672 7.7756 9.2285 9.2437 9.6407 9.6572 k = 0.1155 0.5393 0.2907 ( 2855 PWs) bands (ev): -15.3167 -15.3166 -14.3111 -14.3108 -14.0103 -14.0100 -13.7468 -13.7464 -5.4285 -5.4283 -2.2568 -2.2535 -1.9554 -1.9526 -0.9147 -0.9099 -0.3425 -0.3370 0.1480 0.1503 0.8233 0.8283 1.2558 1.2629 1.5685 1.5799 1.8854 1.8928 2.2705 2.2767 2.4093 2.4161 6.3583 6.3592 7.7701 7.7777 9.2614 9.2764 9.6617 9.6779 k = 0.1027 0.5350 0.2970 ( 2851 PWs) bands (ev): -15.3229 -15.3228 -14.3139 -14.3136 -14.0068 -14.0065 -13.7391 -13.7387 -5.4195 -5.4194 -2.2530 -2.2496 -1.9843 -1.9812 -0.9025 -0.8980 -0.3536 -0.3484 0.1610 0.1633 0.8143 0.8190 1.2687 1.2753 1.5707 1.5822 1.8709 1.8785 2.2732 2.2794 2.4000 2.4067 6.3548 6.3556 7.7728 7.7796 9.2928 9.3073 9.6791 9.6947 k = 0.0898 0.5307 0.3032 ( 2851 PWs) bands (ev): -15.3285 -15.3284 -14.3165 -14.3162 -14.0037 -14.0035 -13.7322 -13.7318 -5.4113 -5.4112 -2.2494 -2.2459 -2.0104 -2.0072 -0.8909 -0.8868 -0.3640 -0.3592 0.1734 0.1756 0.8053 0.8096 1.2797 1.2857 1.5762 1.5876 1.8552 1.8629 2.2761 2.2822 2.3913 2.3977 6.3518 6.3525 7.7754 7.7814 9.3221 9.3361 9.6929 9.7079 k = 0.0770 0.5264 0.3095 ( 2851 PWs) bands (ev): -15.3333 -15.3332 -14.3187 -14.3184 -14.0010 -14.0008 -13.7261 -13.7258 -5.4041 -5.4040 -2.2460 -2.2425 -2.0336 -2.0304 -0.8803 -0.8766 -0.3735 -0.3692 0.1851 0.1872 0.7965 0.8003 1.2888 1.2941 1.5849 1.5961 1.8384 1.8462 2.2790 2.2849 2.3831 2.3892 6.3495 6.3500 7.7778 7.7830 9.3492 9.3624 9.7036 9.7175 k = 0.0642 0.5220 0.3157 ( 2854 PWs) bands (ev): -15.3375 -15.3374 -14.3205 -14.3203 -13.9986 -13.9985 -13.7209 -13.7207 -5.3977 -5.3977 -2.2428 -2.2395 -2.0537 -2.0506 -0.8708 -0.8676 -0.3819 -0.3782 0.1957 0.1976 0.7883 0.7917 1.2960 1.3005 1.5965 1.6073 1.8209 1.8286 2.2820 2.2875 2.3757 2.3813 6.3475 6.3480 7.7799 7.7843 9.3737 9.3856 9.7116 9.7241 k = 0.0513 0.5177 0.3220 ( 2853 PWs) bands (ev): -15.3409 -15.3408 -14.3221 -14.3219 -13.9967 -13.9966 -13.7166 -13.7165 -5.3925 -5.3924 -2.2399 -2.2369 -2.0703 -2.0675 -0.8626 -0.8599 -0.3891 -0.3860 0.2050 0.2066 0.7811 0.7839 1.3015 1.3052 1.6103 1.6204 1.8030 1.8106 2.2849 2.2898 2.3694 2.3743 6.3461 6.3464 7.7818 7.7853 9.3950 9.4053 9.7173 9.7281 k = 0.0385 0.5134 0.3282 ( 2850 PWs) bands (ev): -15.3436 -15.3435 -14.3233 -14.3232 -13.9952 -13.9951 -13.7133 -13.7131 -5.3883 -5.3882 -2.2374 -2.2349 -2.0834 -2.0810 -0.8558 -0.8537 -0.3949 -0.3925 0.2126 0.2139 0.7751 0.7773 1.3055 1.3083 1.6255 1.6346 1.7855 1.7927 2.2877 2.2917 2.3642 2.3683 6.3450 6.3453 7.7834 7.7860 9.4128 9.4210 9.7213 9.7300 k = 0.0257 0.5090 0.3345 ( 2846 PWs) bands (ev): -15.3455 -15.3454 -14.3241 -14.3241 -13.9941 -13.9940 -13.7109 -13.7108 -5.3853 -5.3852 -2.2353 -2.2335 -2.0928 -2.0910 -0.8507 -0.8493 -0.3990 -0.3973 0.2184 0.2193 0.7708 0.7723 1.3083 1.3101 1.6406 1.6480 1.7698 1.7760 2.2901 2.2931 2.3605 2.3635 6.3442 6.3444 7.7846 7.7864 9.4264 9.4322 9.7242 9.7303 k = 0.0128 0.5047 0.3407 ( 2852 PWs) bands (ev): -15.3466 -15.3466 -14.3246 -14.3246 -13.9934 -13.9934 -13.7094 -13.7094 -5.3834 -5.3834 -2.2338 -2.2328 -2.0983 -2.0973 -0.8475 -0.8468 -0.4013 -0.4005 0.2220 0.2225 0.7682 0.7690 1.3101 1.3110 1.6533 1.6578 1.7587 1.7625 2.2921 2.2936 2.3586 2.3601 6.3438 6.3439 7.7856 7.7865 9.4355 9.4385 9.7264 9.7295 k = 0.0000 0.5004 0.3469 ( 2856 PWs) bands (ev): -15.3470 -15.3470 -14.3248 -14.3248 -13.9932 -13.9932 -13.7089 -13.7089 -5.3828 -5.3828 -2.2329 -2.2329 -2.0998 -2.0998 -0.8461 -0.8461 -0.4018 -0.4018 0.2234 0.2234 0.7676 0.7676 1.3109 1.3109 1.6600 1.6600 1.7557 1.7557 2.2933 2.2933 2.3584 2.3584 6.3437 6.3437 7.7862 7.7862 9.4396 9.4396 9.7282 9.7282 k = 0.0000 0.5004 0.3469 ( 2856 PWs) bands (ev): -15.3470 -15.3470 -14.3248 -14.3248 -13.9932 -13.9932 -13.7089 -13.7089 -5.3828 -5.3828 -2.2329 -2.2329 -2.0998 -2.0998 -0.8461 -0.8461 -0.4018 -0.4018 0.2234 0.2234 0.7676 0.7676 1.3109 1.3109 1.6600 1.6600 1.7557 1.7557 2.2933 2.2933 2.3584 2.3584 6.3437 6.3437 7.7862 7.7862 9.4396 9.4396 9.7282 9.7282 k = 0.0076 0.4931 0.3575 ( 2850 PWs) bands (ev): -15.3467 -15.3467 -14.3247 -14.3246 -13.9935 -13.9934 -13.7092 -13.7091 -5.3828 -5.3828 -2.2356 -2.2340 -2.0987 -2.0971 -0.8482 -0.8470 -0.4020 -0.4000 0.2234 0.2242 0.7682 0.7687 1.3092 1.3101 1.6596 1.6607 1.7565 1.7579 2.2923 2.2936 2.3587 2.3597 6.3433 6.3434 7.7855 7.7857 9.4391 9.4403 9.7279 9.7294 k = 0.0152 0.4858 0.3680 ( 2850 PWs) bands (ev): -15.3458 -15.3458 -14.3243 -14.3242 -13.9945 -13.9943 -13.7099 -13.7098 -5.3828 -5.3827 -2.2416 -2.2387 -2.0941 -2.0912 -0.8532 -0.8509 -0.4003 -0.3963 0.2241 0.2258 0.7704 0.7712 1.3050 1.3068 1.6593 1.6614 1.7602 1.7629 2.2909 2.2934 2.3603 2.3622 6.3423 6.3425 7.7836 7.7841 9.4387 9.4411 9.7285 9.7315 k = 0.0227 0.4785 0.3785 ( 2852 PWs) bands (ev): -15.3443 -15.3443 -14.3237 -14.3235 -13.9960 -13.9959 -13.7111 -13.7110 -5.3828 -5.3827 -2.2502 -2.2464 -2.0867 -2.0827 -0.8611 -0.8578 -0.3967 -0.3909 0.2256 0.2281 0.7741 0.7753 1.2986 1.3012 1.6593 1.6622 1.7666 1.7705 2.2891 2.2927 2.3633 2.3659 6.3406 6.3409 7.7805 7.7813 9.4384 9.4420 9.7300 9.7345 k = 0.0303 0.4712 0.3890 ( 2852 PWs) bands (ev): -15.3423 -15.3422 -14.3228 -14.3225 -13.9982 -13.9980 -13.7128 -13.7127 -5.3827 -5.3826 -2.2607 -2.2562 -2.0771 -2.0724 -0.8719 -0.8677 -0.3910 -0.3837 0.2279 0.2311 0.7790 0.7807 1.2903 1.2936 1.6596 1.6632 1.7754 1.7803 2.2872 2.2916 2.3673 2.3705 6.3383 6.3388 7.7763 7.7773 9.4383 9.4431 9.7324 9.7384 k = 0.0379 0.4639 0.3995 ( 2854 PWs) bands (ev): -15.3396 -15.3395 -14.3217 -14.3213 -14.0009 -14.0006 -13.7150 -13.7148 -5.3826 -5.3825 -2.2724 -2.2674 -2.0661 -2.0609 -0.8854 -0.8806 -0.3833 -0.3746 0.2310 0.2349 0.7851 0.7871 1.2804 1.2843 1.6602 1.6643 1.7863 1.7921 2.2853 2.2904 2.3721 2.3757 6.3355 6.3360 7.7710 7.7722 9.4383 9.4442 9.7356 9.7431 k = 0.0455 0.4566 0.4100 ( 2862 PWs) bands (ev): -15.3364 -15.3363 -14.3203 -14.3199 -14.0042 -14.0038 -13.7176 -13.7174 -5.3826 -5.3823 -2.2849 -2.2796 -2.0542 -2.0486 -0.9017 -0.8963 -0.3734 -0.3635 0.2347 0.2393 0.7920 0.7943 1.2695 1.2738 1.6612 1.6657 1.7989 1.8054 2.2835 2.2892 2.3775 2.3814 6.3321 6.3328 7.7647 7.7661 9.4384 9.4453 9.7397 9.7485 k = 0.0530 0.4493 0.4205 ( 2854 PWs) bands (ev): -15.3327 -15.3325 -14.3188 -14.3184 -14.0079 -14.0075 -13.7207 -13.7204 -5.3824 -5.3822 -2.2978 -2.2923 -2.0417 -2.0358 -0.9205 -0.9147 -0.3612 -0.3504 0.2392 0.2443 0.7994 0.8021 1.2578 1.2625 1.6628 1.6674 1.8128 1.8200 2.2820 2.2881 2.3833 2.3873 6.3284 6.3292 7.7574 7.7590 9.4386 9.4464 9.7446 9.7547 k = 0.0606 0.4421 0.4311 ( 2858 PWs) bands (ev): -15.3284 -15.3282 -14.3172 -14.3166 -14.0121 -14.0115 -13.7242 -13.7239 -5.3823 -5.3820 -2.3110 -2.3054 -2.0288 -2.0227 -0.9417 -0.9358 -0.3467 -0.3352 0.2443 0.2500 0.8069 0.8099 1.2458 1.2508 1.6648 1.6696 1.8277 1.8353 2.2807 2.2872 2.3892 2.3933 6.3243 6.3251 7.7492 7.7510 9.4388 9.4474 9.7503 9.7616 k = 0.0682 0.4348 0.4416 ( 2854 PWs) bands (ev): -15.3236 -15.3235 -14.3154 -14.3148 -14.0166 -14.0160 -13.7281 -13.7278 -5.3821 -5.3818 -2.3243 -2.3185 -2.0157 -2.0095 -0.9652 -0.9591 -0.3300 -0.3180 0.2501 0.2562 0.8141 0.8175 1.2338 1.2390 1.6675 1.6724 1.8431 1.8512 2.2798 2.2866 2.3950 2.3992 6.3200 6.3209 7.7401 7.7421 9.4390 9.4484 9.7566 9.7691 k = 0.0758 0.4275 0.4521 ( 2854 PWs) bands (ev): -15.3184 -15.3182 -14.3135 -14.3128 -14.0214 -14.0207 -13.7324 -13.7321 -5.3819 -5.3815 -2.3374 -2.3317 -2.0025 -1.9962 -0.9906 -0.9845 -0.3112 -0.2988 0.2564 0.2629 0.8207 0.8244 1.2222 1.2276 1.6708 1.6758 1.8589 1.8673 2.2792 2.2862 2.4006 2.4049 6.3155 6.3164 7.7303 7.7325 9.4391 9.4491 9.7636 9.7771 k = 0.0833 0.4202 0.4626 ( 2854 PWs) bands (ev): -15.3128 -15.3125 -14.3116 -14.3109 -14.0264 -14.0256 -13.7372 -13.7368 -5.3816 -5.3813 -2.3504 -2.3446 -1.9892 -1.9829 -1.0178 -1.0117 -0.2903 -0.2777 0.2632 0.2701 0.8262 0.8303 1.2113 1.2168 1.6750 1.6800 1.8747 1.8834 2.2789 2.2862 2.4059 2.4101 6.3108 6.3119 7.7199 7.7222 9.4391 9.4497 9.7713 9.7857 k = 0.0909 0.4129 0.4731 ( 2854 PWs) bands (ev): -15.3067 -15.3065 -14.3098 -14.3089 -14.0315 -14.0306 -13.7422 -13.7418 -5.3814 -5.3809 -2.3632 -2.3573 -1.9760 -1.9696 -1.0464 -1.0404 -0.2674 -0.2547 0.2705 0.2777 0.8301 0.8346 1.2014 1.2069 1.6800 1.6851 1.8904 1.8993 2.2790 2.2865 2.4107 2.4149 6.3062 6.3073 7.7090 7.7114 9.4390 9.4501 9.7794 9.7947 k = 0.0985 0.4056 0.4836 ( 2850 PWs) bands (ev): -15.3003 -15.3001 -14.3081 -14.3071 -14.0366 -14.0357 -13.7476 -13.7472 -5.3811 -5.3806 -2.3755 -2.3697 -1.9628 -1.9564 -1.0763 -1.0704 -0.2427 -0.2300 0.2782 0.2857 0.8322 0.8372 1.1927 1.1983 1.6859 1.6911 1.9059 1.9149 2.2793 2.2870 2.4148 2.4191 6.3017 6.3028 7.6976 7.7001 9.4386 9.4501 9.7881 9.8041 k = 0.1061 0.3983 0.4941 ( 2852 PWs) bands (ev): -15.2936 -15.2933 -14.3065 -14.3054 -14.0417 -14.0406 -13.7534 -13.7529 -5.3807 -5.3802 -2.3875 -2.3817 -1.9497 -1.9433 -1.1072 -1.1015 -0.2163 -0.2036 0.2862 0.2939 0.8321 0.8375 1.1854 1.1910 1.6927 1.6980 1.9210 1.9301 2.2798 2.2877 2.4183 2.4226 6.2973 6.2985 7.6859 7.6885 9.4381 9.4499 9.7971 9.8139 k = 0.1136 0.3910 0.5046 ( 2850 PWs) bands (ev): -15.2866 -15.2863 -14.3051 -14.3040 -14.0465 -14.0454 -13.7594 -13.7589 -5.3804 -5.3799 -2.3990 -2.3932 -1.9367 -1.9302 -1.1389 -1.1332 -0.1883 -0.1757 0.2945 0.3025 0.8295 0.8354 1.1796 1.1852 1.7005 1.7058 1.9356 1.9448 2.2804 2.2885 2.4210 2.4254 6.2931 6.2943 7.6740 7.6766 9.4373 9.4493 9.8065 9.8239 k = 0.1212 0.3837 0.5152 ( 2852 PWs) bands (ev): -15.2794 -15.2791 -14.3041 -14.3028 -14.0511 -14.0498 -13.7656 -13.7651 -5.3800 -5.3794 -2.4100 -2.4043 -1.9237 -1.9172 -1.1711 -1.1655 -0.1589 -0.1464 0.3029 0.3111 0.8244 0.8308 1.1753 1.1809 1.7092 1.7146 1.9498 1.9589 2.2810 2.2893 2.4229 2.4273 6.2891 6.2904 7.6620 7.6647 9.4362 9.4484 9.8162 9.8341 k = 0.1288 0.3764 0.5257 ( 2848 PWs) bands (ev): -15.2721 -15.2718 -14.3034 -14.3020 -14.0552 -14.0539 -13.7721 -13.7716 -5.3796 -5.3790 -2.4205 -2.4148 -1.9107 -1.9043 -1.2036 -1.1982 -0.1281 -0.1157 0.3115 0.3199 0.8166 0.8235 1.1725 1.1781 1.7189 1.7243 1.9635 1.9726 2.2816 2.2900 2.4240 2.4285 6.2855 6.2867 7.6500 7.6527 9.4348 9.4471 9.8261 9.8444 k = 0.1364 0.3692 0.5362 ( 2852 PWs) bands (ev): -15.2647 -15.2643 -14.3031 -14.3017 -14.0589 -14.0574 -13.7787 -13.7782 -5.3791 -5.3785 -2.4303 -2.4247 -1.8978 -1.8913 -1.2363 -1.2309 -0.0962 -0.0840 0.3201 0.3286 0.8063 0.8136 1.1709 1.1764 1.7293 1.7347 1.9768 1.9859 2.2818 2.2904 2.4243 2.4288 6.2821 6.2834 7.6382 7.6409 9.4332 9.4455 9.8361 9.8548 k = 0.1439 0.3619 0.5467 ( 2852 PWs) bands (ev): -15.2572 -15.2569 -14.3033 -14.3017 -14.0619 -14.0604 -13.7855 -13.7849 -5.3787 -5.3781 -2.4396 -2.4340 -1.8848 -1.8783 -1.2689 -1.2636 -0.0632 -0.0512 0.3287 0.3373 0.7936 0.8013 1.1705 1.1759 1.7404 1.7459 1.9898 1.9988 2.2817 2.2904 2.4239 2.4284 6.2792 6.2805 7.6266 7.6293 9.4313 9.4436 9.8461 9.8651 k = 0.1515 0.3546 0.5572 ( 2850 PWs) bands (ev): -15.2498 -15.2495 -14.3039 -14.3023 -14.0644 -14.0627 -13.7923 -13.7917 -5.3782 -5.3776 -2.4483 -2.4427 -1.8717 -1.8652 -1.3013 -1.2960 -0.0293 -0.0175 0.3371 0.3459 0.7786 0.7867 1.1708 1.1762 1.7520 1.7575 2.0026 2.0114 2.2811 2.2899 2.4227 2.4272 6.2766 6.2779 7.6154 7.6180 9.4292 9.4414 9.8560 9.8753 k = 0.1591 0.3473 0.5677 ( 2844 PWs) bands (ev): -15.2426 -15.2422 -14.3049 -14.3033 -14.0661 -14.0644 -13.7991 -13.7985 -5.3778 -5.3771 -2.4563 -2.4507 -1.8584 -1.8520 -1.3334 -1.3281 0.0053 0.0170 0.3453 0.3542 0.7616 0.7699 1.1718 1.1770 1.7639 1.7695 2.0152 2.0240 2.2797 2.2887 2.4208 2.4254 6.2743 6.2756 7.6046 7.6072 9.4269 9.4390 9.8658 9.8853 k = 0.1667 0.3400 0.5782 ( 2842 PWs) bands (ev): -15.2355 -15.2351 -14.3064 -14.3047 -14.0672 -14.0654 -13.8059 -13.8053 -5.3773 -5.3766 -2.4637 -2.4581 -1.8450 -1.8385 -1.3650 -1.3597 0.0406 0.0521 0.3532 0.3622 0.7426 0.7512 1.1733 1.1783 1.7760 1.7816 2.0279 2.0365 2.2775 2.2866 2.4185 2.4231 6.2724 6.2737 7.5944 7.5968 9.4245 9.4365 9.8752 9.8950 k = 0.1742 0.3327 0.5888 ( 2844 PWs) bands (ev): -15.2286 -15.2282 -14.3083 -14.3065 -14.0676 -14.0658 -13.8125 -13.8119 -5.3768 -5.3762 -2.4704 -2.4649 -1.8312 -1.8248 -1.3960 -1.3907 0.0764 0.0877 0.3607 0.3698 0.7219 0.7307 1.1750 1.1798 1.7879 1.7936 2.0406 2.0492 2.2744 2.2836 2.4157 2.4203 6.2708 6.2721 7.5848 7.5871 9.4219 9.4338 9.8843 9.9042 k = 0.1818 0.3254 0.5993 ( 2842 PWs) bands (ev): -15.2222 -15.2217 -14.3104 -14.3086 -14.0675 -14.0656 -13.8190 -13.8184 -5.3764 -5.3757 -2.4764 -2.4710 -1.8171 -1.8107 -1.4262 -1.4209 0.1125 0.1236 0.3678 0.3770 0.6995 0.7086 1.1768 1.1814 1.7995 1.8052 2.0535 2.0620 2.2702 2.2795 2.4126 2.4172 6.2695 6.2708 7.5760 7.5781 9.4194 9.4311 9.8929 9.9129 k = 0.1894 0.3181 0.6098 ( 2840 PWs) bands (ev): -15.2161 -15.2157 -14.3128 -14.3109 -14.0669 -14.0649 -13.8252 -13.8246 -5.3760 -5.3753 -2.4818 -2.4764 -1.8026 -1.7962 -1.4557 -1.4504 0.1489 0.1597 0.3744 0.3836 0.6757 0.6850 1.1786 1.1830 1.8106 1.8162 2.0667 2.0752 2.2649 2.2742 2.4094 2.4139 6.2685 6.2698 7.5679 7.5698 9.4169 9.4285 9.9009 9.9210 k = 0.1970 0.3108 0.6203 ( 2838 PWs) bands (ev): -15.2105 -15.2101 -14.3152 -14.3133 -14.0659 -14.0638 -13.8310 -13.8304 -5.3756 -5.3749 -2.4866 -2.4812 -1.7876 -1.7813 -1.4842 -1.4789 0.1853 0.1959 0.3804 0.3896 0.6504 0.6600 1.1803 1.1845 1.8208 1.8264 2.0802 2.0887 2.2585 2.2678 2.4062 2.4106 6.2677 6.2690 7.5606 7.5624 9.4144 9.4259 9.9082 9.9284 k = 0.2045 0.3035 0.6308 ( 2840 PWs) bands (ev): -15.2056 -15.2051 -14.3176 -14.3156 -14.0646 -14.0625 -13.8364 -13.8357 -5.3753 -5.3745 -2.4907 -2.4853 -1.7721 -1.7658 -1.5118 -1.5064 0.2216 0.2319 0.3858 0.3949 0.6239 0.6337 1.1818 1.1859 1.8300 1.8356 2.0939 2.1025 2.2510 2.2601 2.4031 2.4074 6.2672 6.2684 7.5543 7.5558 9.4122 9.4236 9.9147 9.9350 k = 0.2121 0.2963 0.6413 ( 2844 PWs) bands (ev): -15.2012 -15.2007 -14.3198 -14.3178 -14.0632 -14.0611 -13.8411 -13.8404 -5.3750 -5.3742 -2.4941 -2.4888 -1.7560 -1.7497 -1.5383 -1.5329 0.2576 0.2676 0.3905 0.3996 0.5963 0.6063 1.1832 1.1871 1.8381 1.8436 2.1078 2.1165 2.2424 2.2514 2.4003 2.4044 6.2667 6.2680 7.5488 7.5501 9.4102 9.4215 9.9204 9.9408 k = 0.2197 0.2890 0.6518 ( 2844 PWs) bands (ev): -15.1976 -15.1971 -14.3218 -14.3198 -14.0618 -14.0597 -13.8452 -13.8445 -5.3747 -5.3739 -2.4969 -2.4916 -1.7393 -1.7331 -1.5636 -1.5583 0.2932 0.3026 0.3946 0.4034 0.5677 0.5779 1.1844 1.1882 1.8449 1.8504 2.1218 2.1307 2.2329 2.2416 2.3978 2.4018 6.2664 6.2677 7.5444 7.5454 9.4085 9.4196 9.9251 9.9455 k = 0.2273 0.2817 0.6623 ( 2848 PWs) bands (ev): -15.1947 -15.1942 -14.3234 -14.3214 -14.0606 -14.0585 -13.8485 -13.8478 -5.3745 -5.3737 -2.4991 -2.4938 -1.7221 -1.7159 -1.5876 -1.5823 0.3279 0.3366 0.3982 0.4065 0.5384 0.5489 1.1853 1.1890 1.8503 1.8557 2.1356 2.1447 2.2227 2.2309 2.3957 2.3996 6.2662 6.2675 7.5409 7.5417 9.4071 9.4182 9.9289 9.9493 k = 0.2348 0.2744 0.6729 ( 2850 PWs) bands (ev): -15.1925 -15.1921 -14.3247 -14.3227 -14.0596 -14.0575 -13.8509 -13.8503 -5.3743 -5.3736 -2.5007 -2.4954 -1.7048 -1.6987 -1.6097 -1.6047 0.3608 0.3679 0.4024 0.4087 0.5090 0.5199 1.1860 1.1896 1.8542 1.8596 2.1487 2.1581 2.2124 2.2197 2.3942 2.3979 6.2661 6.2673 7.5384 7.5390 9.4060 9.4171 9.9316 9.9521 k = 0.2424 0.2671 0.6834 ( 2856 PWs) bands (ev): -15.1913 -15.1908 -14.3254 -14.3234 -14.0590 -14.0568 -13.8524 -13.8518 -5.3743 -5.3735 -2.5016 -2.4963 -1.6886 -1.6828 -1.6283 -1.6241 0.3860 0.3935 0.4096 0.4122 0.4817 0.4930 1.1864 1.1899 1.8565 1.8619 2.1600 2.1697 2.2034 2.2089 2.3933 2.3969 6.2660 6.2672 7.5370 7.5373 9.4054 9.4164 9.9332 9.9537 k = 0.2500 0.2598 0.6939 ( 2856 PWs) bands (ev): -15.1908 -15.1904 -14.3257 -14.3237 -14.0588 -14.0566 -13.8529 -13.8523 -5.3742 -5.3735 -2.5019 -2.4967 -1.6799 -1.6748 -1.6366 -1.6345 0.3920 0.4073 0.4114 0.4219 0.4673 0.4786 1.1865 1.1900 1.8573 1.8627 2.1654 2.1750 2.2004 2.2022 2.3930 2.3966 6.2660 6.2672 7.5366 7.5367 9.4052 9.4162 9.9338 9.9543 k = 0.2500 0.2598 0.6939 ( 2856 PWs) bands (ev): -15.1908 -15.1904 -14.3257 -14.3237 -14.0588 -14.0566 -13.8529 -13.8523 -5.3742 -5.3735 -2.5019 -2.4967 -1.6799 -1.6748 -1.6366 -1.6345 0.3920 0.4073 0.4114 0.4219 0.4673 0.4786 1.1865 1.1900 1.8573 1.8627 2.1654 2.1750 2.2004 2.2022 2.3930 2.3966 6.2660 6.2672 7.5366 7.5367 9.4052 9.4162 9.9338 9.9543 k = 0.2571 0.2672 0.6832 ( 2854 PWs) bands (ev): -15.1911 -15.1906 -14.3256 -14.3236 -14.0588 -14.0567 -13.8527 -13.8520 -5.3744 -5.3736 -2.5028 -2.4975 -1.6832 -1.6777 -1.6320 -1.6283 0.3839 0.3912 0.4187 0.4212 0.4746 0.4859 1.1867 1.1902 1.8566 1.8620 2.1621 2.1717 2.2022 2.2065 2.3936 2.3972 6.2658 6.2670 7.5371 7.5373 9.4035 9.4144 9.9350 9.9554 k = 0.2643 0.2747 0.6725 ( 2851 PWs) bands (ev): -15.1917 -15.1912 -14.3254 -14.3235 -14.0590 -14.0568 -13.8519 -13.8512 -5.3747 -5.3740 -2.5053 -2.5001 -1.6892 -1.6832 -1.6199 -1.6150 0.3610 0.3661 0.4229 0.4259 0.4901 0.5009 1.1873 1.1908 1.8543 1.8597 2.1545 2.1637 2.2084 2.2143 2.3954 2.3990 6.2653 6.2665 7.5389 7.5392 9.3984 9.4090 9.9385 9.9585 k = 0.2714 0.2821 0.6618 ( 2850 PWs) bands (ev): -15.1926 -15.1921 -14.3252 -14.3232 -14.0592 -14.0571 -13.8506 -13.8500 -5.3754 -5.3747 -2.5095 -2.5044 -1.6941 -1.6879 -1.6038 -1.5985 0.3317 0.3371 0.4267 0.4312 0.5077 0.5180 1.1882 1.1917 1.8504 1.8558 2.1453 2.1538 2.2166 2.2231 2.3983 2.4018 6.2644 6.2656 7.5420 7.5424 9.3900 9.4002 9.9438 9.9634 k = 0.2786 0.2895 0.6511 ( 2850 PWs) bands (ev): -15.1937 -15.1932 -14.3248 -14.3229 -14.0597 -14.0576 -13.8490 -13.8484 -5.3764 -5.3757 -2.5153 -2.5103 -1.6966 -1.6905 -1.5853 -1.5797 0.2997 0.3053 0.4306 0.4355 0.5255 0.5352 1.1896 1.1932 1.8450 1.8503 2.1356 2.1435 2.2255 2.2323 2.4021 2.4056 6.2632 6.2644 7.5465 7.5468 9.3785 9.3882 9.9505 9.9695 k = 0.2857 0.2969 0.6404 ( 2848 PWs) bands (ev): -15.1949 -15.1944 -14.3244 -14.3225 -14.0602 -14.0582 -13.8471 -13.8465 -5.3777 -5.3770 -2.5224 -2.5175 -1.6966 -1.6905 -1.5649 -1.5592 0.2659 0.2717 0.4341 0.4391 0.5429 0.5520 1.1916 1.1952 1.8380 1.8433 2.1258 2.1332 2.2347 2.2414 2.4066 2.4100 6.2619 6.2631 7.5522 7.5525 9.3642 9.3734 9.9582 9.9764 k = 0.2929 0.3043 0.6297 ( 2850 PWs) bands (ev): -15.1962 -15.1957 -14.3240 -14.3221 -14.0609 -14.0589 -13.8450 -13.8444 -5.3794 -5.3787 -2.5306 -2.5259 -1.6939 -1.6879 -1.5429 -1.5373 0.2307 0.2366 0.4370 0.4420 0.5594 0.5681 1.1941 1.1978 1.8295 1.8348 2.1163 2.1232 2.2438 2.2505 2.4117 2.4150 6.2603 6.2615 7.5593 7.5595 9.3474 9.3560 9.9663 9.9837 k = 0.3000 0.3118 0.6189 ( 2848 PWs) bands (ev): -15.1975 -15.1971 -14.3235 -14.3216 -14.0617 -14.0598 -13.8428 -13.8422 -5.3814 -5.3807 -2.5397 -2.5352 -1.6888 -1.6829 -1.5196 -1.5140 0.1943 0.2001 0.4394 0.4443 0.5749 0.5832 1.1974 1.2011 1.8197 1.8251 2.1073 2.1137 2.2529 2.2595 2.4171 2.4204 6.2588 6.2600 7.5675 7.5677 9.3285 9.3364 9.9745 9.9910 k = 0.3071 0.3192 0.6082 ( 2846 PWs) bands (ev): -15.1987 -15.1983 -14.3229 -14.3211 -14.0627 -14.0607 -13.8406 -13.8400 -5.3838 -5.3831 -2.5494 -2.5451 -1.6813 -1.6755 -1.4951 -1.4895 0.1567 0.1626 0.4412 0.4461 0.5893 0.5973 1.2014 1.2052 1.8085 1.8141 2.0987 2.1047 2.2618 2.2683 2.4227 2.4259 6.2573 6.2585 7.5767 7.5770 9.3076 9.3150 9.9823 9.9980 k = 0.3143 0.3266 0.5975 ( 2850 PWs) bands (ev): -15.1999 -15.1994 -14.3223 -14.3205 -14.0637 -14.0618 -13.8386 -13.8380 -5.3866 -5.3859 -2.5594 -2.5553 -1.6717 -1.6661 -1.4696 -1.4641 0.1183 0.1241 0.4425 0.4474 0.6024 0.6102 1.2064 1.2102 1.7963 1.8021 2.0906 2.0962 2.2705 2.2769 2.4283 2.4315 6.2560 6.2572 7.5868 7.5873 9.2851 9.2919 9.9895 10.0044 k = 0.3214 0.3340 0.5868 ( 2846 PWs) bands (ev): -15.2008 -15.2004 -14.3216 -14.3199 -14.0648 -14.0629 -13.8367 -13.8361 -5.3897 -5.3891 -2.5694 -2.5655 -1.6602 -1.6547 -1.4432 -1.4378 0.0791 0.0848 0.4434 0.4484 0.6142 0.6218 1.2123 1.2163 1.7832 1.7893 2.0830 2.0883 2.2789 2.2853 2.4338 2.4369 6.2551 6.2563 7.5978 7.5985 9.2613 9.2676 9.9959 10.0099 k = 0.3286 0.3415 0.5761 ( 2848 PWs) bands (ev): -15.2015 -15.2011 -14.3208 -14.3191 -14.0659 -14.0641 -13.8351 -13.8346 -5.3933 -5.3926 -2.5792 -2.5755 -1.6469 -1.6415 -1.4161 -1.4108 0.0393 0.0449 0.4438 0.4490 0.6244 0.6320 1.2195 1.2235 1.7693 1.7757 2.0757 2.0809 2.2871 2.2934 2.4390 2.4420 6.2546 6.2557 7.6095 7.6104 9.2362 9.2421 10.0010 10.0143 k = 0.3357 0.3489 0.5654 ( 2852 PWs) bands (ev): -15.2020 -15.2015 -14.3200 -14.3183 -14.0671 -14.0654 -13.8340 -13.8334 -5.3972 -5.3966 -2.5886 -2.5851 -1.6320 -1.6268 -1.3885 -1.3834 -0.0010 0.0046 0.4439 0.4492 0.6331 0.6408 1.2278 1.2319 1.7547 1.7616 2.0688 2.0739 2.2950 2.3013 2.4437 2.4467 6.2546 6.2557 7.6216 7.6229 9.2102 9.2157 10.0048 10.0173 k = 0.3429 0.3563 0.5547 ( 2846 PWs) bands (ev): -15.2021 -15.2017 -14.3190 -14.3174 -14.0683 -14.0666 -13.8333 -13.8327 -5.4015 -5.4009 -2.5974 -2.5940 -1.6158 -1.6107 -1.3607 -1.3556 -0.0415 -0.0360 0.4437 0.4492 0.6402 0.6480 1.2375 1.2416 1.7397 1.7470 2.0621 2.0673 2.3026 2.3088 2.4481 2.4510 6.2552 6.2564 7.6342 7.6358 9.1833 9.1885 10.0068 10.0187 k = 0.3500 0.3637 0.5440 ( 2844 PWs) bands (ev): -15.2020 -15.2016 -14.3180 -14.3164 -14.0694 -14.0678 -13.8331 -13.8326 -5.4062 -5.4056 -2.6053 -2.6021 -1.5983 -1.5933 -1.3327 -1.3278 -0.0821 -0.0766 0.4434 0.4491 0.6455 0.6537 1.2486 1.2528 1.7244 1.7320 2.0556 2.0609 2.3098 2.3161 2.4518 2.4547 6.2566 6.2578 7.6470 7.6490 9.1558 9.1608 10.0068 10.0181 k = 0.3571 0.3712 0.5333 ( 2846 PWs) bands (ev): -15.2015 -15.2011 -14.3168 -14.3152 -14.0706 -14.0690 -13.8335 -13.8330 -5.4112 -5.4107 -2.6123 -2.6092 -1.5796 -1.5748 -1.3048 -1.3001 -0.1226 -0.1171 0.4428 0.4487 0.6492 0.6576 1.2611 1.2653 1.7087 1.7168 2.0492 2.0547 2.3168 2.3230 2.4549 2.4577 6.2588 6.2600 7.6599 7.6622 9.1277 9.1326 10.0044 10.0152 k = 0.3643 0.3786 0.5226 ( 2850 PWs) bands (ev): -15.2006 -15.2003 -14.3155 -14.3140 -14.0717 -14.0702 -13.8345 -13.8340 -5.4167 -5.4162 -2.6181 -2.6151 -1.5600 -1.5553 -1.2773 -1.2728 -0.1626 -0.1571 0.4421 0.4483 0.6512 0.6600 1.2750 1.2792 1.6929 1.7014 2.0428 2.0486 2.3234 2.3297 2.4573 2.4601 6.2619 6.2631 7.6727 7.6754 9.0992 9.1040 9.9992 10.0096 k = 0.3714 0.3860 0.5119 ( 2849 PWs) bands (ev): -15.1994 -15.1991 -14.3140 -14.3126 -14.0728 -14.0714 -13.8362 -13.8357 -5.4225 -5.4220 -2.6227 -2.6198 -1.5396 -1.5348 -1.2504 -1.2460 -0.2020 -0.1965 0.4414 0.4477 0.6516 0.6608 1.2901 1.2944 1.6770 1.6859 2.0365 2.0426 2.3298 2.3360 2.4590 2.4618 6.2660 6.2672 7.6854 7.6884 9.0704 9.0752 9.9907 10.0007 k = 0.3786 0.3934 0.5012 ( 2851 PWs) bands (ev): -15.1979 -15.1975 -14.3124 -14.3110 -14.0739 -14.0725 -13.8385 -13.8381 -5.4287 -5.4282 -2.6260 -2.6232 -1.5183 -1.5136 -1.2244 -1.2202 -0.2404 -0.2349 0.4406 0.4471 0.6505 0.6601 1.3065 1.3107 1.6609 1.6703 2.0303 2.0367 2.3358 2.3421 2.4600 2.4628 6.2710 6.2722 7.6977 7.7011 9.0414 9.0463 9.9784 9.9881 k = 0.3857 0.4008 0.4905 ( 2848 PWs) bands (ev): -15.1959 -15.1956 -14.3107 -14.3093 -14.0749 -14.0736 -13.8416 -13.8411 -5.4352 -5.4348 -2.6279 -2.6252 -1.4964 -1.4918 -1.1996 -1.1954 -0.2776 -0.2720 0.4398 0.4465 0.6479 0.6580 1.3238 1.3280 1.6449 1.6546 2.0240 2.0308 2.3415 2.3478 2.4603 2.4631 6.2771 6.2782 7.7095 7.7134 9.0122 9.0173 9.9618 9.9713 k = 0.3929 0.4083 0.4798 ( 2850 PWs) bands (ev): -15.1937 -15.1933 -14.3088 -14.3075 -14.0759 -14.0746 -13.8453 -13.8448 -5.4421 -5.4417 -2.6283 -2.6257 -1.4740 -1.4693 -1.1762 -1.1722 -0.3131 -0.3075 0.4391 0.4459 0.6441 0.6546 1.3418 1.3461 1.6289 1.6390 2.0178 2.0250 2.3470 2.3533 2.4600 2.4627 6.2841 6.2853 7.7208 7.7251 8.9832 8.9884 9.9407 9.9500 k = 0.4000 0.4157 0.4691 ( 2854 PWs) bands (ev): -15.1910 -15.1907 -14.3067 -14.3054 -14.0768 -14.0755 -13.8497 -13.8492 -5.4493 -5.4489 -2.6272 -2.6247 -1.4511 -1.4464 -1.1547 -1.1508 -0.3467 -0.3409 0.4383 0.4452 0.6392 0.6501 1.3602 1.3645 1.6130 1.6234 2.0117 2.0193 2.3522 2.3586 2.4591 2.4617 6.2921 6.2933 7.7314 7.7362 8.9542 8.9596 9.9147 9.9239 k = 0.4071 0.4231 0.4584 ( 2854 PWs) bands (ev): -15.1881 -15.1877 -14.3045 -14.3032 -14.0777 -14.0765 -13.8547 -13.8542 -5.4568 -5.4564 -2.6246 -2.6221 -1.4278 -1.4232 -1.1355 -1.1315 -0.3778 -0.3719 0.4376 0.4445 0.6333 0.6446 1.3786 1.3828 1.5973 1.6079 2.0058 2.0138 2.3572 2.3636 2.4576 2.4602 6.3011 6.3023 7.7414 7.7466 8.9254 8.9311 9.8840 9.8930 k = 0.4143 0.4305 0.4477 ( 2856 PWs) bands (ev): -15.1849 -15.1845 -14.3020 -14.3009 -14.0785 -14.0774 -13.8602 -13.8597 -5.4646 -5.4643 -2.6205 -2.6181 -1.4044 -1.3997 -1.1188 -1.1149 -0.4061 -0.3999 0.4368 0.4438 0.6267 0.6384 1.3965 1.4005 1.5821 1.5929 2.0001 2.0086 2.3620 2.3683 2.4556 2.4582 6.3109 6.3122 7.7506 7.7563 8.8970 8.9029 9.8485 9.8575 k = 0.4214 0.4380 0.4370 ( 2858 PWs) bands (ev): -15.1814 -15.1810 -14.2995 -14.2984 -14.0794 -14.0783 -13.8663 -13.8658 -5.4727 -5.4724 -2.6149 -2.6125 -1.3808 -1.3760 -1.1052 -1.1011 -0.4309 -0.4246 0.4361 0.4431 0.6195 0.6315 1.4133 1.4169 1.5678 1.5784 1.9949 2.0037 2.3665 2.3729 2.4532 2.4557 6.3216 6.3229 7.7589 7.7651 8.8690 8.8752 9.8086 9.8176 k = 0.4286 0.4454 0.4262 ( 2860 PWs) bands (ev): -15.1777 -15.1773 -14.2967 -14.2956 -14.0802 -14.0792 -13.8729 -13.8723 -5.4811 -5.4807 -2.6078 -2.6055 -1.3573 -1.3524 -1.0950 -1.0907 -0.4520 -0.4454 0.4353 0.4422 0.6119 0.6243 1.4278 1.4309 1.5551 1.5652 1.9902 1.9994 2.3708 2.3772 2.4506 2.4530 6.3331 6.3344 7.7665 7.7731 8.8415 8.8479 9.7649 9.7739 k = 0.4357 0.4528 0.4155 ( 2857 PWs) bands (ev): -15.1738 -15.1734 -14.2938 -14.2928 -14.0811 -14.0801 -13.8798 -13.8792 -5.4897 -5.4893 -2.5992 -2.5970 -1.3339 -1.3289 -1.0884 -1.0839 -0.4689 -0.4619 0.4344 0.4412 0.6042 0.6168 1.4386 1.4409 1.5451 1.5542 1.9862 1.9957 2.3750 2.3813 2.4477 2.4500 6.3452 6.3466 7.7732 7.7803 8.8145 8.8213 9.7178 9.7268 k = 0.4429 0.4602 0.4048 ( 2859 PWs) bands (ev): -15.1698 -15.1694 -14.2907 -14.2897 -14.0820 -14.0811 -13.8870 -13.8864 -5.4985 -5.4981 -2.5893 -2.5871 -1.3108 -1.3057 -1.0857 -1.0808 -0.4812 -0.4740 0.4334 0.4400 0.5964 0.6093 1.4430 1.4461 1.5394 1.5467 1.9831 1.9928 2.3789 2.3853 2.4447 2.4470 6.3579 6.3593 7.7791 7.7866 8.7883 8.7953 9.6679 9.6770 k = 0.4500 0.4677 0.3941 ( 2861 PWs) bands (ev): -15.1658 -15.1654 -14.2874 -14.2865 -14.0829 -14.0821 -13.8944 -13.8937 -5.5075 -5.5071 -2.5780 -2.5759 -1.2883 -1.2830 -1.0867 -1.0815 -0.4889 -0.4814 0.4321 0.4385 0.5889 0.6020 1.4399 1.4452 1.5383 1.5439 1.9810 1.9910 2.3826 2.3890 2.4418 2.4439 6.3711 6.3725 7.7842 7.7921 8.7629 8.7702 9.6159 9.6251 k = 0.4571 0.4751 0.3834 ( 2859 PWs) bands (ev): -15.1617 -15.1613 -14.2840 -14.2831 -14.0840 -14.0832 -13.9018 -13.9011 -5.5166 -5.5163 -2.5654 -2.5634 -1.2666 -1.2611 -1.0911 -1.0857 -0.4919 -0.4842 0.4305 0.4366 0.5817 0.5950 1.4305 1.4382 1.5405 1.5453 1.9802 1.9903 2.3861 2.3925 2.4389 2.4410 6.3846 6.3861 7.7885 7.7969 8.7384 8.7459 9.5622 9.5715 k = 0.4643 0.4825 0.3727 ( 2860 PWs) bands (ev): -15.1577 -15.1573 -14.2804 -14.2795 -14.0852 -14.0845 -13.9092 -13.9084 -5.5259 -5.5256 -2.5516 -2.5496 -1.2458 -1.2401 -1.0987 -1.0930 -0.4906 -0.4827 0.4285 0.4343 0.5752 0.5886 1.4172 1.4265 1.5440 1.5486 1.9806 1.9907 2.3893 2.3957 2.4361 2.4383 6.3984 6.4000 7.7921 7.8010 8.7148 8.7225 9.5075 9.5170 k = 0.4714 0.4899 0.3620 ( 2862 PWs) bands (ev): -15.1539 -15.1535 -14.2766 -14.2757 -14.0865 -14.0859 -13.9164 -13.9156 -5.5352 -5.5349 -2.5366 -2.5348 -1.2265 -1.2205 -1.1085 -1.1029 -0.4850 -0.4771 0.4260 0.4314 0.5693 0.5829 1.4014 1.4117 1.5471 1.5519 1.9823 1.9924 2.3923 2.3987 2.4336 2.4359 6.4123 6.4139 7.7951 7.8044 8.6924 8.7003 9.4523 9.4619 k = 0.4786 0.4973 0.3513 ( 2868 PWs) bands (ev): -15.1503 -15.1499 -14.2726 -14.2717 -14.0880 -14.0874 -13.9233 -13.9225 -5.5446 -5.5443 -2.5207 -2.5189 -1.2091 -1.2027 -1.1199 -1.1144 -0.4757 -0.4678 0.4229 0.4280 0.5644 0.5780 1.3840 1.3951 1.5490 1.5538 1.9851 1.9951 2.3950 2.4014 2.4314 2.4339 6.4261 6.4278 7.7976 7.8072 8.6711 8.6792 9.3971 9.4068 k = 0.4857 0.5048 0.3406 ( 2868 PWs) bands (ev): -15.1471 -15.1467 -14.2685 -14.2676 -14.0896 -14.0891 -13.9298 -13.9289 -5.5540 -5.5537 -2.5038 -2.5021 -1.1949 -1.1878 -1.1311 -1.1262 -0.4630 -0.4552 0.4192 0.4239 0.5604 0.5740 1.3658 1.3773 1.5491 1.5539 1.9889 1.9987 2.3975 2.4039 2.4294 2.4322 6.4397 6.4415 7.7996 7.8096 8.6511 8.6593 9.3423 9.3521 k = 0.4929 0.5122 0.3299 ( 2866 PWs) bands (ev): -15.1442 -15.1438 -14.2642 -14.2633 -14.0915 -14.0911 -13.9357 -13.9348 -5.5634 -5.5631 -2.4860 -2.4845 -1.1866 -1.1786 -1.1387 -1.1353 -0.4473 -0.4396 0.4149 0.4193 0.5573 0.5709 1.3469 1.3587 1.5472 1.5520 1.9934 2.0029 2.3997 2.4061 2.4278 2.4307 6.4531 6.4548 7.8013 7.8116 8.6326 8.6409 9.2884 9.2983 k = 0.5000 0.5196 0.3192 ( 2862 PWs) bands (ev): -15.1419 -15.1415 -14.2597 -14.2587 -14.0935 -14.0931 -13.9410 -13.9400 -5.5727 -5.5724 -2.4675 -2.4661 -1.1885 -1.1800 -1.1386 -1.1366 -0.4288 -0.4213 0.4100 0.4142 0.5551 0.5686 1.3277 1.3397 1.5434 1.5480 1.9982 2.0074 2.4018 2.4081 2.4263 2.4295 6.4659 6.4677 7.8028 7.8133 8.6156 8.6239 9.2358 9.2458 k = 0.5000 0.5196 0.3192 ( 2862 PWs) bands (ev): -15.1419 -15.1415 -14.2597 -14.2587 -14.0935 -14.0931 -13.9410 -13.9400 -5.5727 -5.5724 -2.4675 -2.4661 -1.1885 -1.1800 -1.1386 -1.1366 -0.4288 -0.4213 0.4100 0.4142 0.5551 0.5686 1.3277 1.3397 1.5434 1.5480 1.9982 2.0074 2.4018 2.4081 2.4263 2.4295 6.4659 6.4677 7.8028 7.8133 8.6156 8.6239 9.2358 9.2458 k = 0.5000 0.5196 0.3047 ( 2858 PWs) bands (ev): -15.1392 -15.1387 -14.2534 -14.2524 -14.0964 -14.0959 -13.9478 -13.9468 -5.5853 -5.5850 -2.4421 -2.4407 -1.1983 -1.1898 -1.1339 -1.1320 -0.3999 -0.3926 0.4029 0.4069 0.5524 0.5658 1.3016 1.3136 1.5354 1.5398 2.0055 2.0142 2.4043 2.4105 2.4247 2.4280 6.4829 6.4848 7.8046 7.8154 8.5934 8.6018 9.1660 9.1763 k = 0.5000 0.5196 0.2902 ( 2862 PWs) bands (ev): -15.1365 -15.1361 -14.2470 -14.2460 -14.0990 -14.0986 -13.9547 -13.9536 -5.5981 -5.5978 -2.4170 -2.4157 -1.2081 -1.1995 -1.1296 -1.1278 -0.3670 -0.3600 0.3955 0.3993 0.5489 0.5621 1.2756 1.2877 1.5241 1.5283 2.0141 2.0224 2.4066 2.4125 2.4235 2.4270 6.4997 6.5017 7.8061 7.8173 8.5711 8.5795 9.0976 9.1079 k = 0.5000 0.5196 0.2757 ( 2858 PWs) bands (ev): -15.1339 -15.1335 -14.2405 -14.2395 -14.1015 -14.1011 -13.9616 -13.9605 -5.6110 -5.6107 -2.3924 -2.3912 -1.2169 -1.2083 -1.1260 -1.1243 -0.3308 -0.3240 0.3877 0.3915 0.5448 0.5577 1.2499 1.2621 1.5099 1.5139 2.0239 2.0316 2.4086 2.4143 2.4226 2.4264 6.5164 6.5184 7.8076 7.8190 8.5487 8.5570 9.0306 9.0411 k = 0.5000 0.5196 0.2612 ( 2858 PWs) bands (ev): -15.1315 -15.1311 -14.2340 -14.2329 -14.1038 -14.1035 -13.9687 -13.9676 -5.6239 -5.6236 -2.3687 -2.3675 -1.2244 -1.2158 -1.1230 -1.1215 -0.2917 -0.2852 0.3796 0.3835 0.5400 0.5526 1.2248 1.2370 1.4928 1.4965 2.0345 2.0418 2.4103 2.4157 2.4221 2.4262 6.5328 6.5349 7.8089 7.8206 8.5262 8.5345 8.9652 8.9758 k = 0.5000 0.5196 0.2466 ( 2854 PWs) bands (ev): -15.1291 -15.1287 -14.2273 -14.2262 -14.1060 -14.1056 -13.9758 -13.9747 -5.6367 -5.6364 -2.3461 -2.3449 -1.2302 -1.2215 -1.1207 -1.1193 -0.2503 -0.2440 0.3711 0.3752 0.5348 0.5469 1.2004 1.2125 1.4729 1.4765 2.0458 2.0526 2.4119 2.4169 2.4218 2.4262 6.5489 6.5510 7.8103 7.8222 8.5039 8.5121 8.9017 8.9124 k = 0.5000 0.5196 0.2321 ( 2846 PWs) bands (ev): -15.1269 -15.1265 -14.2206 -14.2194 -14.1080 -14.1076 -13.9830 -13.9819 -5.6494 -5.6491 -2.3248 -2.3236 -1.2338 -1.2252 -1.1189 -1.1177 -0.2071 -0.2009 0.3623 0.3668 0.5291 0.5408 1.1769 1.1889 1.4506 1.4539 2.0575 2.0639 2.4133 2.4178 2.4218 2.4264 6.5646 6.5668 7.8119 7.8240 8.4819 8.4900 8.8402 8.8510 k = 0.5000 0.5196 0.2176 ( 2848 PWs) bands (ev): -15.1248 -15.1244 -14.2138 -14.2126 -14.1098 -14.1095 -13.9903 -13.9891 -5.6618 -5.6615 -2.3050 -2.3038 -1.2352 -1.2266 -1.1176 -1.1165 -0.1625 -0.1565 0.3532 0.3582 0.5231 0.5342 1.1544 1.1661 1.4259 1.4290 2.0694 2.0753 2.4145 2.4186 2.4220 2.4267 6.5799 6.5820 7.8137 7.8260 8.4603 8.4682 8.7808 8.7916 k = 0.5000 0.5196 0.2031 ( 2848 PWs) bands (ev): -15.1228 -15.1225 -14.2070 -14.2058 -14.1115 -14.1111 -13.9976 -13.9964 -5.6739 -5.6736 -2.2869 -2.2856 -1.2343 -1.2258 -1.1166 -1.1156 -0.1173 -0.1113 0.3440 0.3496 0.5170 0.5275 1.1332 1.1445 1.3990 1.4020 2.0813 2.0868 2.4156 2.4193 2.4224 2.4270 6.5946 6.5967 7.8159 7.8283 8.4392 8.4469 8.7237 8.7346 k = 0.5000 0.5196 0.1886 ( 2840 PWs) bands (ev): -15.1210 -15.1207 -14.2001 -14.1989 -14.1129 -14.1126 -14.0049 -14.0037 -5.6856 -5.6853 -2.2706 -2.2693 -1.2309 -1.2226 -1.1158 -1.1150 -0.0719 -0.0659 0.3349 0.3411 0.5110 0.5207 1.1132 1.1241 1.3702 1.3730 2.0931 2.0981 2.4166 2.4199 2.4228 2.4273 6.6087 6.6109 7.8184 7.8309 8.4188 8.4262 8.6690 8.6799 k = 0.5000 0.5196 0.1741 ( 2840 PWs) bands (ev): -15.1193 -15.1190 -14.1932 -14.1920 -14.1143 -14.1140 -14.0123 -14.0110 -5.6967 -5.6965 -2.2562 -2.2549 -1.2253 -1.2171 -1.1153 -1.1146 -0.0273 -0.0212 0.3264 0.3333 0.5052 0.5143 1.0947 1.1051 1.3396 1.3422 2.1044 2.1091 2.4176 2.4206 2.4232 2.4276 6.6222 6.6243 7.8215 7.8340 8.3992 8.4064 8.6170 8.6278 k = 0.5000 0.5196 0.1596 ( 2836 PWs) bands (ev): -15.1177 -15.1174 -14.1863 -14.1850 -14.1155 -14.1152 -14.0197 -14.0184 -5.7073 -5.7071 -2.2436 -2.2423 -1.2175 -1.2096 -1.1150 -1.1143 0.0155 0.0219 0.3193 0.3268 0.5000 0.5083 1.0777 1.0875 1.3073 1.3098 2.1154 2.1197 2.4186 2.4212 2.4237 2.4277 6.6349 6.6369 7.8251 7.8375 8.3806 8.3874 8.5677 8.5784 k = 0.5000 0.5196 0.1451 ( 2834 PWs) bands (ev): -15.1163 -15.1160 -14.1794 -14.1780 -14.1165 -14.1162 -14.0270 -14.0257 -5.7172 -5.7170 -2.2329 -2.2316 -1.2079 -1.2004 -1.1149 -1.1142 0.0550 0.0617 0.3145 0.3228 0.4955 0.5031 1.0622 1.0713 1.2738 1.2761 2.1257 2.1296 2.4195 2.4218 2.4241 2.4278 6.6468 6.6488 7.8293 7.8415 8.3630 8.3694 8.5214 8.5319 k = 0.5000 0.5196 0.1306 ( 2832 PWs) bands (ev): -15.1150 -15.1147 -14.1724 -14.1711 -14.1174 -14.1172 -14.0344 -14.0330 -5.7264 -5.7263 -2.2239 -2.2227 -1.1969 -1.1898 -1.1148 -1.1142 0.0891 0.0960 0.3141 0.3228 0.4921 0.4992 1.0483 1.0567 1.2391 1.2413 2.1354 2.1389 2.4203 2.4224 2.4245 2.4278 6.6578 6.6597 7.8341 7.8460 8.3466 8.3526 8.4782 8.4883 k = 0.5000 0.5196 0.1161 ( 2834 PWs) bands (ev): -15.1138 -15.1136 -14.1655 -14.1641 -14.1182 -14.1180 -14.0416 -14.0403 -5.7349 -5.7347 -2.2165 -2.2153 -1.1849 -1.1783 -1.1148 -1.1143 0.1155 0.1224 0.3198 0.3287 0.4904 0.4970 1.0361 1.0437 1.2037 1.2058 2.1442 2.1474 2.4211 2.4230 2.4249 2.4278 6.6679 6.6697 7.8394 7.8509 8.3316 8.3372 8.4384 8.4480 k = 0.5000 0.5196 0.1016 ( 2838 PWs) bands (ev): -15.1128 -15.1126 -14.1586 -14.1572 -14.1188 -14.1186 -14.0489 -14.0475 -5.7424 -5.7423 -2.2105 -2.2094 -1.1725 -1.1664 -1.1148 -1.1144 0.1326 0.1391 0.3326 0.3411 0.4909 0.4972 1.0254 1.0321 1.1680 1.1700 2.1523 2.1550 2.4218 2.4235 2.4252 2.4277 6.6770 6.6786 7.8451 7.8560 8.3180 8.3231 8.4021 8.4111 k = 0.5000 0.5196 0.0871 ( 2844 PWs) bands (ev): -15.1119 -15.1118 -14.1517 -14.1504 -14.1194 -14.1192 -14.0560 -14.0546 -5.7491 -5.7489 -2.2057 -2.2047 -1.1601 -1.1547 -1.1149 -1.1144 0.1412 0.1468 0.3506 0.3582 0.4948 0.5008 1.0163 1.0221 1.1325 1.1344 2.1594 2.1618 2.4225 2.4239 2.4256 2.4275 6.6850 6.6864 7.8512 7.8613 8.3059 8.3105 8.3698 8.3779 k = 0.5000 0.5196 0.0725 ( 2846 PWs) bands (ev): -15.1112 -15.1110 -14.1450 -14.1437 -14.1198 -14.1197 -14.0629 -14.0616 -5.7548 -5.7547 -2.2020 -2.2012 -1.1485 -1.1437 -1.1149 -1.1145 0.1436 0.1482 0.3694 0.3760 0.5033 0.5089 1.0088 1.0136 1.0980 1.0998 2.1655 2.1675 2.4230 2.4243 2.4259 2.4273 6.6919 6.6931 7.8573 7.8664 8.2954 8.2996 8.3418 8.3486 k = 0.5000 0.5196 0.0580 ( 2846 PWs) bands (ev): -15.1106 -15.1105 -14.1385 -14.1372 -14.1202 -14.1200 -14.0696 -14.0683 -5.7595 -5.7594 -2.1992 -2.1985 -1.1380 -1.1341 -1.1149 -1.1145 0.1425 0.1462 0.3854 0.3906 0.5168 0.5216 1.0027 1.0065 1.0657 1.0674 2.1707 2.1723 2.4235 2.4246 2.4262 2.4272 6.6977 6.6987 7.8633 7.8711 8.2864 8.2903 8.3186 8.3238 k = 0.5000 0.5196 0.0435 ( 2858 PWs) bands (ev): -15.1101 -15.1100 -14.1324 -14.1311 -14.1205 -14.1203 -14.0758 -14.0747 -5.7632 -5.7632 -2.1971 -2.1966 -1.1294 -1.1263 -1.1147 -1.1143 0.1400 0.1428 0.3967 0.4005 0.5338 0.5375 0.9979 1.0008 1.0372 1.0387 2.1747 2.1760 2.4239 2.4248 2.4264 2.4270 6.7022 6.7030 7.8688 7.8749 8.2788 8.2825 8.3007 8.3040 k = 0.5000 0.5196 0.0290 ( 2854 PWs) bands (ev): -15.1097 -15.1097 -14.1269 -14.1259 -14.1206 -14.1204 -14.0812 -14.0803 -5.7659 -5.7658 -2.1957 -2.1954 -1.1231 -1.1211 -1.1140 -1.1138 0.1375 0.1394 0.4037 0.4061 0.5506 0.5531 0.9943 0.9963 1.0145 1.0160 2.1777 2.1785 2.4242 2.4249 2.4266 2.4269 6.7055 6.7061 7.8734 7.8777 8.2727 8.2761 8.2887 8.2899 k = 0.5000 0.5196 0.0145 ( 2850 PWs) bands (ev): -15.1095 -15.1095 -14.1230 -14.1223 -14.1205 -14.1204 -14.0851 -14.0845 -5.7675 -5.7675 -2.1949 -2.1947 -1.1197 -1.1188 -1.1129 -1.1128 0.1359 0.1368 0.4076 0.4088 0.5631 0.5644 0.9910 0.9920 1.0011 1.0022 2.1796 2.1800 2.4245 2.4249 2.4267 2.4269 6.7076 6.7079 7.8768 7.8790 8.2685 8.2707 8.2822 8.2823 k = 0.5000 0.5196 0.0000 ( 2850 PWs) bands (ev): -15.1095 -15.1095 -14.1216 -14.1216 -14.1200 -14.1200 -14.0863 -14.0863 -5.7680 -5.7680 -2.1945 -2.1945 -1.1185 -1.1185 -1.1122 -1.1122 0.1356 0.1356 0.4092 0.4092 0.5681 0.5681 0.9889 0.9889 0.9981 0.9981 2.1804 2.1804 2.4247 2.4247 2.4268 2.4268 6.7084 6.7084 7.8788 7.8788 8.2678 8.2678 8.2801 8.2801 k = 0.0000 0.0000 0.6939 ( 2870 PWs) bands (ev): -15.1961 -15.1961 -14.3526 -14.3526 -14.0262 -14.0262 -13.8428 -13.8428 -5.4242 -5.4242 -2.8241 -2.8241 -1.4723 -1.4723 -1.0737 -1.0737 -0.0287 -0.0287 0.2824 0.2824 0.5817 0.5817 1.2931 1.2931 1.7326 1.7326 2.0531 2.0531 2.3200 2.3200 2.5373 2.5373 6.1813 6.1813 7.6795 7.6795 8.9168 8.9168 10.1795 10.1795 k = 0.0104 0.0108 0.6939 ( 2866 PWs) bands (ev): -15.1961 -15.1961 -14.3525 -14.3524 -14.0263 -14.0262 -13.8428 -13.8428 -5.4240 -5.4240 -2.8232 -2.8230 -1.4731 -1.4729 -1.0764 -1.0763 -0.0270 -0.0267 0.2829 0.2836 0.5814 0.5815 1.2926 1.2928 1.7330 1.7332 2.0533 2.0536 2.3196 2.3197 2.5369 2.5369 6.1815 6.1816 7.6790 7.6790 8.9181 8.9183 10.1791 10.1798 k = 0.0208 0.0217 0.6939 ( 2870 PWs) bands (ev): -15.1960 -15.1960 -14.3522 -14.3520 -14.0268 -14.0265 -13.8430 -13.8429 -5.4234 -5.4233 -2.8203 -2.8199 -1.4754 -1.4751 -1.0844 -1.0843 -0.0216 -0.0211 0.2850 0.2863 0.5806 0.5808 1.2913 1.2916 1.7342 1.7347 2.0541 2.0547 2.3183 2.3185 2.5355 2.5355 6.1824 6.1826 7.6772 7.6773 8.9223 8.9227 10.1784 10.1799 k = 0.0312 0.0325 0.6939 ( 2870 PWs) bands (ev): -15.1959 -15.1958 -14.3518 -14.3514 -14.0274 -14.0271 -13.8432 -13.8431 -5.4224 -5.4222 -2.8154 -2.8148 -1.4791 -1.4787 -1.0974 -1.0972 -0.0128 -0.0121 0.2886 0.2906 0.5794 0.5797 1.2892 1.2896 1.7364 1.7372 2.0557 2.0565 2.3163 2.3166 2.5333 2.5333 6.1840 6.1842 7.6744 7.6744 8.9293 8.9300 10.1775 10.1797 k = 0.0417 0.0433 0.6939 ( 2870 PWs) bands (ev): -15.1958 -15.1957 -14.3511 -14.3507 -14.0283 -14.0279 -13.8435 -13.8433 -5.4210 -5.4208 -2.8085 -2.8078 -1.4841 -1.4836 -1.1151 -1.1148 -0.0009 0.0001 0.2938 0.2963 0.5776 0.5780 1.2862 1.2868 1.7395 1.7405 2.0579 2.0590 2.3135 2.3138 2.5301 2.5302 6.1861 6.1864 7.6705 7.6705 8.9392 8.9401 10.1762 10.1792 k = 0.0521 0.0541 0.6939 ( 2870 PWs) bands (ev): -15.1956 -15.1955 -14.3502 -14.3497 -14.0295 -14.0289 -13.8439 -13.8437 -5.4192 -5.4190 -2.7998 -2.7988 -1.4904 -1.4898 -1.1371 -1.1367 0.0138 0.0150 0.3003 0.3035 0.5754 0.5758 1.2826 1.2832 1.7434 1.7446 2.0607 2.0622 2.3099 2.3104 2.5262 2.5263 6.1888 6.1891 7.6656 7.6656 8.9518 8.9530 10.1744 10.1782 k = 0.0625 0.0650 0.6939 ( 2870 PWs) bands (ev): -15.1954 -15.1952 -14.3491 -14.3485 -14.0308 -14.0301 -13.8443 -13.8441 -5.4171 -5.4168 -2.7892 -2.7881 -1.4979 -1.4971 -1.1628 -1.1623 0.0308 0.0322 0.3080 0.3119 0.5726 0.5732 1.2782 1.2790 1.7481 1.7496 2.0642 2.0660 2.3056 2.3062 2.5214 2.5216 6.1920 6.1925 7.6597 7.6598 8.9671 8.9685 10.1718 10.1765 k = 0.0729 0.0758 0.6939 ( 2858 PWs) bands (ev): -15.1951 -15.1949 -14.3479 -14.3472 -14.0323 -14.0315 -13.8448 -13.8445 -5.4147 -5.4143 -2.7768 -2.7755 -1.5063 -1.5054 -1.1918 -1.1911 0.0497 0.0514 0.3170 0.3214 0.5693 0.5699 1.2732 1.2742 1.7535 1.7552 2.0684 2.0704 2.3007 2.3013 2.5158 2.5161 6.1958 6.1963 7.6530 7.6530 8.9849 8.9866 10.1684 10.1739 k = 0.0833 0.0866 0.6939 ( 2858 PWs) bands (ev): -15.1949 -15.1946 -14.3465 -14.3457 -14.0340 -14.0331 -13.8454 -13.8450 -5.4120 -5.4116 -2.7628 -2.7612 -1.5155 -1.5145 -1.2235 -1.2226 0.0701 0.0720 0.3269 0.3319 0.5655 0.5662 1.2677 1.2688 1.7595 1.7616 2.0731 2.0754 2.2951 2.2958 2.5095 2.5098 6.2000 6.2006 7.6456 7.6456 9.0052 9.0072 10.1638 10.1701 k = 0.0938 0.0974 0.6939 ( 2848 PWs) bands (ev): -15.1945 -15.1943 -14.3450 -14.3441 -14.0358 -14.0348 -13.8460 -13.8456 -5.4091 -5.4087 -2.7471 -2.7454 -1.5254 -1.5243 -1.2573 -1.2563 0.0917 0.0937 0.3376 0.3432 0.5610 0.5618 1.2618 1.2630 1.7662 1.7684 2.0784 2.0811 2.2890 2.2897 2.5025 2.5029 6.2047 6.2053 7.6374 7.6374 9.0278 9.0301 10.1578 10.1650 k = 0.1042 0.1083 0.6939 ( 2844 PWs) bands (ev): -15.1942 -15.1939 -14.3434 -14.3424 -14.0378 -14.0366 -13.8466 -13.8462 -5.4060 -5.4055 -2.7301 -2.7281 -1.5357 -1.5346 -1.2929 -1.2917 0.1141 0.1163 0.3489 0.3551 0.5559 0.5568 1.2554 1.2568 1.7733 1.7758 2.0842 2.0873 2.2824 2.2831 2.4949 2.4954 6.2097 6.2104 7.6288 7.6288 9.0526 9.0552 10.1502 10.1583 k = 0.1146 0.1191 0.6939 ( 2844 PWs) bands (ev): -15.1939 -15.1936 -14.3417 -14.3406 -14.0398 -14.0385 -13.8472 -13.8468 -5.4028 -5.4023 -2.7117 -2.7095 -1.5463 -1.5452 -1.3296 -1.3283 0.1369 0.1393 0.3607 0.3675 0.5503 0.5512 1.2488 1.2504 1.7808 1.7836 2.0905 2.0939 2.2753 2.2760 2.4868 2.4874 6.2149 6.2157 7.6198 7.6198 9.0792 9.0822 10.1407 10.1497 k = 0.1250 0.1299 0.6939 ( 2852 PWs) bands (ev): -15.1935 -15.1932 -14.3400 -14.3387 -14.0419 -14.0405 -13.8479 -13.8474 -5.3995 -5.3990 -2.6923 -2.6899 -1.5570 -1.5559 -1.3671 -1.3655 0.1600 0.1626 0.3727 0.3800 0.5439 0.5449 1.2420 1.2438 1.7886 1.7917 2.0973 2.1011 2.2679 2.2685 2.4781 2.4789 6.2204 6.2212 7.6105 7.6105 9.1076 9.1110 10.1292 10.1392 k = 0.1354 0.1407 0.6939 ( 2858 PWs) bands (ev): -15.1932 -15.1928 -14.3382 -14.3368 -14.0440 -14.0425 -13.8486 -13.8481 -5.3963 -5.3957 -2.6720 -2.6693 -1.5677 -1.5665 -1.4048 -1.4030 0.1832 0.1859 0.3847 0.3926 0.5369 0.5380 1.2351 1.2371 1.7966 1.7999 2.1044 2.1086 2.2603 2.2609 2.4691 2.4701 6.2259 6.2268 7.6012 7.6012 9.1375 9.1413 10.1156 10.1265 k = 0.1458 0.1516 0.6939 ( 2862 PWs) bands (ev): -15.1928 -15.1925 -14.3364 -14.3350 -14.0461 -14.0445 -13.8492 -13.8487 -5.3930 -5.3924 -2.6511 -2.6481 -1.5781 -1.5768 -1.4423 -1.4403 0.2062 0.2090 0.3966 0.4050 0.5292 0.5303 1.2283 1.2304 1.8047 1.8083 2.1118 2.1164 2.2525 2.2530 2.4598 2.4610 6.2315 6.2324 7.5919 7.5920 9.1685 9.1727 10.0999 10.1118 k = 0.1562 0.1624 0.6939 ( 2856 PWs) bands (ev): -15.1925 -15.1921 -14.3347 -14.3332 -14.0482 -14.0465 -13.8498 -13.8493 -5.3899 -5.3893 -2.6298 -2.6266 -1.5880 -1.5868 -1.4790 -1.4768 0.2289 0.2318 0.4081 0.4170 0.5208 0.5219 1.2216 1.2239 1.8127 1.8166 2.1193 2.1244 2.2448 2.2452 2.4504 2.4518 6.2370 6.2380 7.5829 7.5829 9.2002 9.2050 10.0823 10.0951 k = 0.1667 0.1732 0.6939 ( 2856 PWs) bands (ev): -15.1922 -15.1918 -14.3330 -14.3314 -14.0501 -14.0484 -13.8504 -13.8498 -5.3870 -5.3863 -2.6086 -2.6051 -1.5974 -1.5962 -1.5145 -1.5121 0.2511 0.2543 0.4191 0.4283 0.5116 0.5128 1.2151 1.2177 1.8205 1.8247 2.1269 2.1325 2.2372 2.2375 2.4410 2.4427 6.2423 6.2433 7.5743 7.5743 9.2323 9.2377 10.0628 10.0766 k = 0.1771 0.1840 0.6939 ( 2844 PWs) bands (ev): -15.1919 -15.1915 -14.3315 -14.3298 -14.0520 -14.0501 -13.8510 -13.8504 -5.3842 -5.3835 -2.5879 -2.5841 -1.6060 -1.6049 -1.5480 -1.5455 0.2728 0.2761 0.4293 0.4389 0.5017 0.5029 1.2091 1.2118 1.8280 1.8324 2.1344 2.1405 2.2299 2.2300 2.4318 2.4338 6.2473 6.2484 7.5662 7.5663 9.2641 9.2702 10.0421 10.0569 k = 0.1875 0.1949 0.6939 ( 2842 PWs) bands (ev): -15.1916 -15.1912 -14.3301 -14.3283 -14.0537 -14.0517 -13.8515 -13.8508 -5.3817 -5.3810 -2.5682 -2.5641 -1.6138 -1.6130 -1.5790 -1.5764 0.2939 0.2974 0.4385 0.4485 0.4911 0.4923 1.2036 1.2065 1.8350 1.8396 2.1415 2.1482 2.2230 2.2232 2.4230 2.4253 6.2519 6.2530 7.5588 7.5589 9.2949 9.3018 10.0206 10.0364 k = 0.1979 0.2057 0.6939 ( 2842 PWs) bands (ev): -15.1914 -15.1909 -14.3288 -14.3269 -14.0552 -14.0531 -13.8519 -13.8513 -5.3795 -5.3788 -2.5500 -2.5456 -1.6210 -1.6206 -1.6059 -1.6043 0.3142 0.3180 0.4466 0.4566 0.4798 0.4811 1.1986 1.2017 1.8413 1.8462 2.1481 2.1554 2.2167 2.2171 2.4149 2.4174 6.2560 6.2571 7.5523 7.5524 9.3240 9.3318 9.9992 10.0160 k = 0.2083 0.2165 0.6939 ( 2850 PWs) bands (ev): -15.1912 -15.1907 -14.3277 -14.3258 -14.0564 -14.0544 -13.8523 -13.8516 -5.3777 -5.3769 -2.5338 -2.5292 -1.6349 -1.6287 -1.6260 -1.6221 0.3338 0.3379 0.4529 0.4616 0.4683 0.4710 1.1944 1.1976 1.8468 1.8518 2.1540 2.1619 2.2112 2.2119 2.4076 2.4104 6.2595 6.2606 7.5468 7.5469 9.3505 9.3591 9.9788 9.9967 k = 0.2188 0.2273 0.6939 ( 2852 PWs) bands (ev): -15.1911 -15.1906 -14.3268 -14.3249 -14.0574 -14.0553 -13.8526 -13.8519 -5.3762 -5.3754 -2.5204 -2.5155 -1.6533 -1.6482 -1.6307 -1.6281 0.3523 0.3570 0.4524 0.4534 0.4616 0.4717 1.1910 1.1944 1.8513 1.8565 2.1588 2.1673 2.2066 2.2077 2.4015 2.4046 6.2623 6.2635 7.5424 7.5425 9.3730 9.3825 9.9607 9.9796 k = 0.2292 0.2382 0.6939 ( 2858 PWs) bands (ev): -15.1909 -15.1905 -14.3262 -14.3242 -14.0582 -14.0560 -13.8528 -13.8521 -5.3751 -5.3743 -2.5103 -2.5052 -1.6678 -1.6628 -1.6340 -1.6317 0.3696 0.3752 0.4399 0.4407 0.4642 0.4753 1.1885 1.1920 1.8546 1.8599 2.1624 2.1715 2.2032 2.2046 2.3969 2.4003 6.2643 6.2655 7.5392 7.5393 9.3903 9.4006 9.9464 9.9660 k = 0.2396 0.2490 0.6939 ( 2858 PWs) bands (ev): -15.1909 -15.1904 -14.3258 -14.3238 -14.0586 -14.0565 -13.8529 -13.8522 -5.3744 -5.3737 -2.5040 -2.4988 -1.6768 -1.6718 -1.6360 -1.6338 0.3845 0.3926 0.4252 0.4286 0.4665 0.4777 1.1870 1.1905 1.8566 1.8620 2.1646 2.1741 2.2011 2.2028 2.3940 2.3975 6.2656 6.2668 7.5372 7.5374 9.4014 9.4122 9.9370 9.9573 k = 0.2500 0.2598 0.6939 ( 2856 PWs) bands (ev): -15.1908 -15.1904 -14.3257 -14.3237 -14.0588 -14.0566 -13.8529 -13.8523 -5.3742 -5.3735 -2.5019 -2.4967 -1.6799 -1.6748 -1.6366 -1.6345 0.3920 0.4073 0.4114 0.4219 0.4673 0.4786 1.1865 1.1900 1.8573 1.8627 2.1654 2.1750 2.2004 2.2022 2.3930 2.3966 6.2660 6.2672 7.5366 7.5367 9.4052 9.4162 9.9338 9.9543 Writing output data file AlPO4.save init_run : 0.96s CPU 0.55s WALL ( 1 calls) electrons : 263.78s CPU 165.18s WALL ( 1 calls) Called by init_run: wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) potinit : 0.08s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 263.78s CPU 165.17s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.17s CPU 0.10s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.29s WALL ( 354 calls) cegterg : 237.24s CPU 149.26s WALL ( 457 calls) Called by sum_band: Called by *egterg: h_psi : 162.31s CPU 93.86s WALL ( 7827 calls) s_psi : 6.71s CPU 3.99s WALL ( 7827 calls) g_psi : 0.24s CPU 0.15s WALL ( 7016 calls) cdiaghg : 71.11s CPU 51.04s WALL ( 7370 calls) cegterg:over : 7.21s CPU 4.65s WALL ( 7016 calls) cegterg:upda : 5.76s CPU 3.70s WALL ( 7016 calls) cegterg:last : 2.81s CPU 1.86s WALL ( 1342 calls) cdiaghg:chol : 4.06s CPU 2.84s WALL ( 7370 calls) cdiaghg:inve : 2.21s CPU 1.57s WALL ( 7370 calls) cdiaghg:para : 3.80s CPU 2.84s WALL ( 14740 calls) Called by h_psi: h_psi:vloc : 145.59s CPU 83.61s WALL ( 7827 calls) h_psi:vnl : 16.53s CPU 10.10s WALL ( 7827 calls) add_vuspsi : 9.42s CPU 5.56s WALL ( 7827 calls) General routines calbec : 7.04s CPU 4.51s WALL ( 7827 calls) fft : 0.11s CPU 0.06s WALL ( 19 calls) ffts : 0.02s CPU 0.01s WALL ( 4 calls) fftw : 137.85s CPU 78.82s WALL ( 673476 calls) interpolate : 0.02s CPU 0.01s WALL ( 4 calls) davcio : 0.37s CPU 0.63s WALL ( 708 calls) Parallel routines fft_scatter : 55.88s CPU 33.67s WALL ( 673499 calls) PWSCF : 4m37.44s CPU 3m23.69s WALL This run was terminated on: 6:25:19 11Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=