Program PWSCF v.5.1.1 starts on 12Oct2015 at 19:35:11 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./AlPO4.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 43 25 7 1076 468 74 Max 44 26 8 1078 487 78 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: /home/autes/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: /home/autes/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: /home/autes/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: E 1 -E -1 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 0.2700012 0.5000000), wk = 0.0028249 k( 74) = ( -0.2700012 0.2700012 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 0.3696006), 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 0.3003005), 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 0.1694002 0.1694002), 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 0.0308001), 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 0.0984848), 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 0.2045455), 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 0.2202856), 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 0.1608569), 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 0.07 Mb ( 120, 40) NL pseudopotentials 0.11 Mb ( 60, 124) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1077) G-vector shells 0.00 Mb ( 501) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.29 Mb ( 120, 160) Each subspace H/S matrix 0.39 Mb ( 160, 160) 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 42.8 secs Computing kpt #: 2 total cpu time spent up to now is 43.9 secs Computing kpt #: 3 total cpu time spent up to now is 44.9 secs Computing kpt #: 4 total cpu time spent up to now is 45.8 secs Computing kpt #: 5 total cpu time spent up to now is 46.8 secs Computing kpt #: 6 total cpu time spent up to now is 47.7 secs Computing kpt #: 7 total cpu time spent up to now is 48.8 secs Computing kpt #: 8 total cpu time spent up to now is 50.0 secs Computing kpt #: 9 total cpu time spent up to now is 51.0 secs Computing kpt #: 10 total cpu time spent up to now is 52.0 secs Computing kpt #: 11 total cpu time spent up to now is 53.1 secs Computing kpt #: 12 total cpu time spent up to now is 54.1 secs Computing kpt #: 13 total cpu time spent up to now is 55.2 secs Computing kpt #: 14 total cpu time spent up to now is 56.3 secs Computing kpt #: 15 total cpu time spent up to now is 57.4 secs Computing kpt #: 16 total cpu time spent up to now is 58.4 secs Computing kpt #: 17 total cpu time spent up to now is 59.5 secs Computing kpt #: 18 total cpu time spent up to now is 60.6 secs Computing kpt #: 19 total cpu time spent up to now is 61.8 secs Computing kpt #: 20 total cpu time spent up to now is 62.9 secs Computing kpt #: 21 total cpu time spent up to now is 64.0 secs Computing kpt #: 22 total cpu time spent up to now is 65.2 secs Computing kpt #: 23 total cpu time spent up to now is 66.3 secs Computing kpt #: 24 total cpu time spent up to now is 67.6 secs Computing kpt #: 25 total cpu time spent up to now is 68.8 secs Computing kpt #: 26 total cpu time spent up to now is 70.1 secs Computing kpt #: 27 total cpu time spent up to now is 71.3 secs Computing kpt #: 28 total cpu time spent up to now is 72.5 secs Computing kpt #: 29 total cpu time spent up to now is 73.8 secs Computing kpt #: 30 total cpu time spent up to now is 75.1 secs Computing kpt #: 31 total cpu time spent up to now is 76.3 secs Computing kpt #: 32 total cpu time spent up to now is 77.6 secs Computing kpt #: 33 total cpu time spent up to now is 78.8 secs Computing kpt #: 34 total cpu time spent up to now is 80.2 secs Computing kpt #: 35 total cpu time spent up to now is 81.5 secs Computing kpt #: 36 total cpu time spent up to now is 82.8 secs Computing kpt #: 37 total cpu time spent up to now is 84.3 secs Computing kpt #: 38 total cpu time spent up to now is 85.9 secs Computing kpt #: 39 total cpu time spent up to now is 87.4 secs Computing kpt #: 40 total cpu time spent up to now is 89.0 secs Computing kpt #: 41 total cpu time spent up to now is 90.6 secs Computing kpt #: 42 total cpu time spent up to now is 92.4 secs Computing kpt #: 43 total cpu time spent up to now is 94.1 secs Computing kpt #: 44 total cpu time spent up to now is 95.6 secs Computing kpt #: 45 total cpu time spent up to now is 97.3 secs Computing kpt #: 46 total cpu time spent up to now is 98.9 secs Computing kpt #: 47 total cpu time spent up to now is 100.5 secs Computing kpt #: 48 total cpu time spent up to now is 102.1 secs Computing kpt #: 49 total cpu time spent up to now is 103.8 secs Computing kpt #: 50 total cpu time spent up to now is 105.6 secs Computing kpt #: 51 total cpu time spent up to now is 107.5 secs Computing kpt #: 52 total cpu time spent up to now is 109.4 secs Computing kpt #: 53 total cpu time spent up to now is 111.1 secs Computing kpt #: 54 total cpu time spent up to now is 112.9 secs Computing kpt #: 55 total cpu time spent up to now is 114.5 secs Computing kpt #: 56 total cpu time spent up to now is 116.0 secs Computing kpt #: 57 total cpu time spent up to now is 117.5 secs Computing kpt #: 58 total cpu time spent up to now is 119.0 secs Computing kpt #: 59 total cpu time spent up to now is 120.4 secs Computing kpt #: 60 total cpu time spent up to now is 121.9 secs Computing kpt #: 61 total cpu time spent up to now is 123.4 secs Computing kpt #: 62 total cpu time spent up to now is 124.8 secs Computing kpt #: 63 total cpu time spent up to now is 126.2 secs Computing kpt #: 64 total cpu time spent up to now is 127.6 secs Computing kpt #: 65 total cpu time spent up to now is 129.0 secs Computing kpt #: 66 total cpu time spent up to now is 130.2 secs Computing kpt #: 67 total cpu time spent up to now is 131.4 secs Computing kpt #: 68 total cpu time spent up to now is 132.7 secs Computing kpt #: 69 total cpu time spent up to now is 134.0 secs Computing kpt #: 70 total cpu time spent up to now is 135.2 secs Computing kpt #: 71 total cpu time spent up to now is 136.4 secs Computing kpt #: 72 total cpu time spent up to now is 137.7 secs Computing kpt #: 73 total cpu time spent up to now is 139.0 secs Computing kpt #: 74 total cpu time spent up to now is 140.4 secs Computing kpt #: 75 total cpu time spent up to now is 141.6 secs Computing kpt #: 76 total cpu time spent up to now is 142.8 secs Computing kpt #: 77 total cpu time spent up to now is 144.0 secs Computing kpt #: 78 total cpu time spent up to now is 145.3 secs Computing kpt #: 79 total cpu time spent up to now is 146.6 secs Computing kpt #: 80 total cpu time spent up to now is 147.8 secs Computing kpt #: 81 total cpu time spent up to now is 149.1 secs Computing kpt #: 82 total cpu time spent up to now is 150.4 secs Computing kpt #: 83 total cpu time spent up to now is 151.8 secs Computing kpt #: 84 total cpu time spent up to now is 153.3 secs Computing kpt #: 85 total cpu time spent up to now is 154.8 secs Computing kpt #: 86 total cpu time spent up to now is 156.5 secs Computing kpt #: 87 total cpu time spent up to now is 158.3 secs Computing kpt #: 88 total cpu time spent up to now is 160.5 secs Computing kpt #: 89 total cpu time spent up to now is 162.4 secs Computing kpt #: 90 total cpu time spent up to now is 164.5 secs Computing kpt #: 91 total cpu time spent up to now is 166.8 secs Computing kpt #: 92 total cpu time spent up to now is 169.2 secs Computing kpt #: 93 total cpu time spent up to now is 171.3 secs Computing kpt #: 94 total cpu time spent up to now is 173.8 secs Computing kpt #: 95 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 176.4 secs Computing kpt #: 96 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 179.4 secs Computing kpt #: 97 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 182.0 secs Computing kpt #: 98 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 184.6 secs Computing kpt #: 99 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 187.2 secs Computing kpt #: 100 total cpu time spent up to now is 188.9 secs Computing kpt #: 101 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 191.5 secs Computing kpt #: 102 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 194.1 secs Computing kpt #: 103 total cpu time spent up to now is 195.9 secs Computing kpt #: 104 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 198.4 secs Computing kpt #: 105 total cpu time spent up to now is 201.0 secs Computing kpt #: 106 total cpu time spent up to now is 203.3 secs Computing kpt #: 107 total cpu time spent up to now is 205.2 secs Computing kpt #: 108 total cpu time spent up to now is 207.3 secs Computing kpt #: 109 total cpu time spent up to now is 209.8 secs Computing kpt #: 110 total cpu time spent up to now is 212.3 secs Computing kpt #: 111 total cpu time spent up to now is 214.1 secs Computing kpt #: 112 total cpu time spent up to now is 215.5 secs Computing kpt #: 113 total cpu time spent up to now is 216.8 secs Computing kpt #: 114 total cpu time spent up to now is 218.1 secs Computing kpt #: 115 total cpu time spent up to now is 219.3 secs Computing kpt #: 116 total cpu time spent up to now is 220.5 secs Computing kpt #: 117 total cpu time spent up to now is 221.7 secs Computing kpt #: 118 total cpu time spent up to now is 222.9 secs Computing kpt #: 119 total cpu time spent up to now is 224.1 secs Computing kpt #: 120 total cpu time spent up to now is 225.3 secs Computing kpt #: 121 total cpu time spent up to now is 226.5 secs Computing kpt #: 122 total cpu time spent up to now is 227.6 secs Computing kpt #: 123 total cpu time spent up to now is 228.7 secs Computing kpt #: 124 total cpu time spent up to now is 229.8 secs Computing kpt #: 125 total cpu time spent up to now is 230.9 secs Computing kpt #: 126 total cpu time spent up to now is 232.0 secs Computing kpt #: 127 total cpu time spent up to now is 233.1 secs Computing kpt #: 128 total cpu time spent up to now is 234.2 secs Computing kpt #: 129 total cpu time spent up to now is 235.3 secs Computing kpt #: 130 total cpu time spent up to now is 236.3 secs Computing kpt #: 131 total cpu time spent up to now is 237.4 secs Computing kpt #: 132 total cpu time spent up to now is 238.4 secs Computing kpt #: 133 total cpu time spent up to now is 239.4 secs Computing kpt #: 134 total cpu time spent up to now is 240.6 secs Computing kpt #: 135 total cpu time spent up to now is 241.6 secs Computing kpt #: 136 total cpu time spent up to now is 242.6 secs Computing kpt #: 137 total cpu time spent up to now is 243.6 secs Computing kpt #: 138 total cpu time spent up to now is 244.6 secs Computing kpt #: 139 total cpu time spent up to now is 245.5 secs Computing kpt #: 140 total cpu time spent up to now is 246.5 secs Computing kpt #: 141 total cpu time spent up to now is 247.4 secs Computing kpt #: 142 total cpu time spent up to now is 248.4 secs Computing kpt #: 143 total cpu time spent up to now is 249.4 secs Computing kpt #: 144 total cpu time spent up to now is 250.3 secs Computing kpt #: 145 total cpu time spent up to now is 251.3 secs Computing kpt #: 146 total cpu time spent up to now is 252.3 secs Computing kpt #: 147 total cpu time spent up to now is 253.3 secs Computing kpt #: 148 total cpu time spent up to now is 254.4 secs Computing kpt #: 149 total cpu time spent up to now is 255.4 secs Computing kpt #: 150 total cpu time spent up to now is 256.5 secs Computing kpt #: 151 total cpu time spent up to now is 257.5 secs Computing kpt #: 152 total cpu time spent up to now is 258.6 secs Computing kpt #: 153 total cpu time spent up to now is 259.7 secs Computing kpt #: 154 total cpu time spent up to now is 260.8 secs Computing kpt #: 155 total cpu time spent up to now is 261.9 secs Computing kpt #: 156 total cpu time spent up to now is 263.0 secs Computing kpt #: 157 total cpu time spent up to now is 264.1 secs Computing kpt #: 158 total cpu time spent up to now is 265.3 secs Computing kpt #: 159 total cpu time spent up to now is 266.5 secs Computing kpt #: 160 total cpu time spent up to now is 267.7 secs Computing kpt #: 161 total cpu time spent up to now is 268.8 secs Computing kpt #: 162 total cpu time spent up to now is 270.1 secs Computing kpt #: 163 total cpu time spent up to now is 271.3 secs Computing kpt #: 164 total cpu time spent up to now is 272.6 secs Computing kpt #: 165 total cpu time spent up to now is 273.8 secs Computing kpt #: 166 total cpu time spent up to now is 275.0 secs Computing kpt #: 167 total cpu time spent up to now is 276.2 secs Computing kpt #: 168 total cpu time spent up to now is 277.7 secs Computing kpt #: 169 total cpu time spent up to now is 279.3 secs Computing kpt #: 170 total cpu time spent up to now is 280.8 secs Computing kpt #: 171 total cpu time spent up to now is 282.0 secs Computing kpt #: 172 total cpu time spent up to now is 283.7 secs Computing kpt #: 173 total cpu time spent up to now is 285.3 secs Computing kpt #: 174 total cpu time spent up to now is 287.0 secs Computing kpt #: 175 total cpu time spent up to now is 288.9 secs Computing kpt #: 176 total cpu time spent up to now is 290.7 secs Computing kpt #: 177 total cpu time spent up to now is 292.6 secs Computing kpt #: 178 total cpu time spent up to now is 294.6 secs Computing kpt #: 179 c_bands: 4 eigenvalues not converged total cpu time spent up to now is 297.6 secs Computing kpt #: 180 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 300.7 secs Computing kpt #: 181 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 303.6 secs Computing kpt #: 182 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 306.3 secs Computing kpt #: 183 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 309.1 secs Computing kpt #: 184 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 311.8 secs Computing kpt #: 185 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 314.4 secs Computing kpt #: 186 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 317.1 secs Computing kpt #: 187 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 319.8 secs Computing kpt #: 188 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 322.6 secs Computing kpt #: 189 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 325.3 secs Computing kpt #: 190 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 328.0 secs Computing kpt #: 191 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 330.9 secs Computing kpt #: 192 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 333.7 secs Computing kpt #: 193 total cpu time spent up to now is 336.4 secs Computing kpt #: 194 total cpu time spent up to now is 339.0 secs Computing kpt #: 195 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 341.8 secs Computing kpt #: 196 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 344.5 secs Computing kpt #: 197 total cpu time spent up to now is 347.0 secs Computing kpt #: 198 total cpu time spent up to now is 349.5 secs Computing kpt #: 199 total cpu time spent up to now is 351.7 secs Computing kpt #: 200 total cpu time spent up to now is 353.8 secs Computing kpt #: 201 total cpu time spent up to now is 355.9 secs Computing kpt #: 202 total cpu time spent up to now is 357.9 secs Computing kpt #: 203 total cpu time spent up to now is 360.0 secs Computing kpt #: 204 total cpu time spent up to now is 362.1 secs Computing kpt #: 205 total cpu time spent up to now is 364.4 secs Computing kpt #: 206 total cpu time spent up to now is 366.6 secs Computing kpt #: 207 total cpu time spent up to now is 368.8 secs Computing kpt #: 208 total cpu time spent up to now is 371.1 secs Computing kpt #: 209 total cpu time spent up to now is 373.3 secs Computing kpt #: 210 total cpu time spent up to now is 375.8 secs Computing kpt #: 211 total cpu time spent up to now is 378.0 secs Computing kpt #: 212 total cpu time spent up to now is 380.2 secs Computing kpt #: 213 total cpu time spent up to now is 382.4 secs Computing kpt #: 214 total cpu time spent up to now is 384.7 secs Computing kpt #: 215 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 387.3 secs Computing kpt #: 216 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 389.9 secs Computing kpt #: 217 total cpu time spent up to now is 391.6 secs Computing kpt #: 218 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 394.2 secs Computing kpt #: 219 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 396.8 secs Computing kpt #: 220 total cpu time spent up to now is 398.5 secs Computing kpt #: 221 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 401.1 secs Computing kpt #: 222 total cpu time spent up to now is 402.8 secs Computing kpt #: 223 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 405.4 secs Computing kpt #: 224 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 408.0 secs Computing kpt #: 225 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 410.6 secs Computing kpt #: 226 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 413.2 secs Computing kpt #: 227 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 415.8 secs Computing kpt #: 228 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 418.4 secs Computing kpt #: 229 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 421.0 secs Computing kpt #: 230 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 423.5 secs Computing kpt #: 231 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 426.1 secs Computing kpt #: 232 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 428.6 secs Computing kpt #: 233 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 431.2 secs Computing kpt #: 234 total cpu time spent up to now is 433.4 secs Computing kpt #: 235 total cpu time spent up to now is 435.0 secs Computing kpt #: 236 total cpu time spent up to now is 436.7 secs Computing kpt #: 237 total cpu time spent up to now is 438.6 secs Computing kpt #: 238 total cpu time spent up to now is 440.3 secs Computing kpt #: 239 total cpu time spent up to now is 442.5 secs Computing kpt #: 240 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 445.1 secs Computing kpt #: 241 total cpu time spent up to now is 447.2 secs Computing kpt #: 242 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 449.8 secs Computing kpt #: 243 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 452.4 secs Computing kpt #: 244 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 455.0 secs Computing kpt #: 245 total cpu time spent up to now is 456.8 secs Computing kpt #: 246 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 459.4 secs Computing kpt #: 247 total cpu time spent up to now is 461.4 secs Computing kpt #: 248 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 464.1 secs Computing kpt #: 249 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 466.7 secs Computing kpt #: 250 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 469.2 secs Computing kpt #: 251 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 471.8 secs Computing kpt #: 252 total cpu time spent up to now is 474.4 secs Computing kpt #: 253 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 477.0 secs Computing kpt #: 254 total cpu time spent up to now is 479.3 secs Computing kpt #: 255 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 482.0 secs Computing kpt #: 256 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 484.6 secs Computing kpt #: 257 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 487.2 secs Computing kpt #: 258 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 489.8 secs Computing kpt #: 259 total cpu time spent up to now is 492.3 secs Computing kpt #: 260 total cpu time spent up to now is 494.5 secs Computing kpt #: 261 total cpu time spent up to now is 496.9 secs Computing kpt #: 262 total cpu time spent up to now is 499.1 secs Computing kpt #: 263 total cpu time spent up to now is 501.1 secs Computing kpt #: 264 total cpu time spent up to now is 503.0 secs Computing kpt #: 265 total cpu time spent up to now is 504.9 secs Computing kpt #: 266 total cpu time spent up to now is 506.6 secs Computing kpt #: 267 total cpu time spent up to now is 508.9 secs Computing kpt #: 268 total cpu time spent up to now is 510.2 secs Computing kpt #: 269 total cpu time spent up to now is 511.6 secs Computing kpt #: 270 total cpu time spent up to now is 513.2 secs Computing kpt #: 271 total cpu time spent up to now is 514.4 secs Computing kpt #: 272 total cpu time spent up to now is 515.6 secs Computing kpt #: 273 total cpu time spent up to now is 517.2 secs Computing kpt #: 274 total cpu time spent up to now is 518.9 secs Computing kpt #: 275 total cpu time spent up to now is 520.6 secs Computing kpt #: 276 total cpu time spent up to now is 522.3 secs Computing kpt #: 277 total cpu time spent up to now is 524.0 secs Computing kpt #: 278 total cpu time spent up to now is 525.7 secs Computing kpt #: 279 total cpu time spent up to now is 527.5 secs Computing kpt #: 280 total cpu time spent up to now is 529.3 secs Computing kpt #: 281 total cpu time spent up to now is 530.9 secs Computing kpt #: 282 total cpu time spent up to now is 532.4 secs Computing kpt #: 283 total cpu time spent up to now is 534.0 secs Computing kpt #: 284 total cpu time spent up to now is 535.5 secs Computing kpt #: 285 total cpu time spent up to now is 537.0 secs Computing kpt #: 286 total cpu time spent up to now is 538.5 secs Computing kpt #: 287 total cpu time spent up to now is 539.9 secs Computing kpt #: 288 total cpu time spent up to now is 541.4 secs Computing kpt #: 289 total cpu time spent up to now is 542.7 secs Computing kpt #: 290 total cpu time spent up to now is 544.0 secs Computing kpt #: 291 total cpu time spent up to now is 545.4 secs Computing kpt #: 292 total cpu time spent up to now is 546.7 secs Computing kpt #: 293 total cpu time spent up to now is 548.2 secs Computing kpt #: 294 total cpu time spent up to now is 549.4 secs Computing kpt #: 295 total cpu time spent up to now is 550.8 secs Computing kpt #: 296 total cpu time spent up to now is 552.1 secs Computing kpt #: 297 total cpu time spent up to now is 553.5 secs Computing kpt #: 298 total cpu time spent up to now is 554.7 secs Computing kpt #: 299 total cpu time spent up to now is 556.1 secs Computing kpt #: 300 total cpu time spent up to now is 557.4 secs Computing kpt #: 301 total cpu time spent up to now is 558.8 secs Computing kpt #: 302 total cpu time spent up to now is 560.1 secs Computing kpt #: 303 total cpu time spent up to now is 561.4 secs Computing kpt #: 304 total cpu time spent up to now is 562.7 secs Computing kpt #: 305 total cpu time spent up to now is 564.0 secs Computing kpt #: 306 total cpu time spent up to now is 565.3 secs Computing kpt #: 307 total cpu time spent up to now is 566.6 secs Computing kpt #: 308 total cpu time spent up to now is 567.9 secs Computing kpt #: 309 total cpu time spent up to now is 569.2 secs Computing kpt #: 310 total cpu time spent up to now is 570.5 secs Computing kpt #: 311 total cpu time spent up to now is 571.7 secs Computing kpt #: 312 total cpu time spent up to now is 573.0 secs Computing kpt #: 313 total cpu time spent up to now is 574.3 secs Computing kpt #: 314 total cpu time spent up to now is 575.8 secs Computing kpt #: 315 total cpu time spent up to now is 577.1 secs Computing kpt #: 316 total cpu time spent up to now is 578.5 secs Computing kpt #: 317 total cpu time spent up to now is 579.9 secs Computing kpt #: 318 total cpu time spent up to now is 581.3 secs Computing kpt #: 319 total cpu time spent up to now is 582.8 secs Computing kpt #: 320 total cpu time spent up to now is 584.4 secs Computing kpt #: 321 total cpu time spent up to now is 586.0 secs Computing kpt #: 322 total cpu time spent up to now is 587.6 secs Computing kpt #: 323 total cpu time spent up to now is 589.4 secs Computing kpt #: 324 total cpu time spent up to now is 591.2 secs Computing kpt #: 325 total cpu time spent up to now is 593.0 secs Computing kpt #: 326 total cpu time spent up to now is 594.9 secs Computing kpt #: 327 total cpu time spent up to now is 597.2 secs Computing kpt #: 328 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 600.0 secs Computing kpt #: 329 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 602.6 secs Computing kpt #: 330 total cpu time spent up to now is 604.1 secs Computing kpt #: 331 total cpu time spent up to now is 605.7 secs Computing kpt #: 332 total cpu time spent up to now is 607.4 secs Computing kpt #: 333 total cpu time spent up to now is 609.1 secs Computing kpt #: 334 total cpu time spent up to now is 610.8 secs Computing kpt #: 335 total cpu time spent up to now is 612.6 secs Computing kpt #: 336 total cpu time spent up to now is 614.4 secs Computing kpt #: 337 total cpu time spent up to now is 616.3 secs Computing kpt #: 338 total cpu time spent up to now is 618.1 secs Computing kpt #: 339 total cpu time spent up to now is 619.9 secs Computing kpt #: 340 total cpu time spent up to now is 621.7 secs Computing kpt #: 341 total cpu time spent up to now is 623.6 secs Computing kpt #: 342 total cpu time spent up to now is 625.5 secs Computing kpt #: 343 total cpu time spent up to now is 627.3 secs Computing kpt #: 344 total cpu time spent up to now is 629.1 secs Computing kpt #: 345 total cpu time spent up to now is 630.8 secs Computing kpt #: 346 total cpu time spent up to now is 632.6 secs Computing kpt #: 347 total cpu time spent up to now is 634.3 secs Computing kpt #: 348 total cpu time spent up to now is 635.9 secs Computing kpt #: 349 total cpu time spent up to now is 637.6 secs Computing kpt #: 350 total cpu time spent up to now is 639.1 secs Computing kpt #: 351 total cpu time spent up to now is 640.4 secs Computing kpt #: 352 total cpu time spent up to now is 641.7 secs Computing kpt #: 353 total cpu time spent up to now is 643.1 secs Computing kpt #: 354 total cpu time spent up to now is 644.4 secs ethr = 3.13E-11, avg # of iterations = 62.9 total cpu time spent up to now is 644.5 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2845 PWs) bands (ev): -19.7074 -19.7074 -16.2739 -16.2739 -16.2633 -16.2633 -16.0885 -16.0885 -8.2122 -8.2122 -4.5493 -4.5493 -4.5346 -4.5346 -4.4113 -4.4113 -1.5234 -1.5234 -1.2511 -1.2511 -0.4157 -0.4157 -0.3908 -0.3908 -0.3354 -0.3354 2.2688 2.2688 2.2821 2.2821 2.3347 2.3347 8.1349 8.1349 12.3871 12.3871 12.4732 12.4732 12.4873 12.4873 k = 0.0000 0.0000 0.0151 ( 2841 PWs) bands (ev): -19.7071 -19.7071 -16.2743 -16.2743 -16.2637 -16.2637 -16.0886 -16.0886 -8.2106 -8.2106 -4.5495 -4.5489 -4.5346 -4.5345 -4.4109 -4.4104 -1.5234 -1.5233 -1.2507 -1.2506 -0.4169 -0.4164 -0.3917 -0.3916 -0.3361 -0.3355 2.2664 2.2685 2.2807 2.2807 2.3331 2.3352 8.1372 8.1372 12.3864 12.3902 12.4719 12.4757 12.4879 12.4882 k = 0.0000 0.0000 0.0302 ( 2841 PWs) bands (ev): -19.7061 -19.7061 -16.2758 -16.2758 -16.2648 -16.2648 -16.0889 -16.0888 -8.2060 -8.2060 -4.5501 -4.5488 -4.5339 -4.5337 -4.4089 -4.4080 -1.5234 -1.5233 -1.2494 -1.2493 -0.4199 -0.4188 -0.3943 -0.3942 -0.3378 -0.3367 2.2611 2.2655 2.2765 2.2770 2.3304 2.3343 8.1439 8.1439 12.3878 12.3956 12.4707 12.4791 12.4905 12.4919 k = 0.0000 0.0000 0.0453 ( 2833 PWs) bands (ev): -19.7044 -19.7044 -16.2787 -16.2787 -16.2660 -16.2660 -16.0893 -16.0892 -8.1983 -8.1983 -4.5518 -4.5498 -4.5318 -4.5314 -4.4056 -4.4042 -1.5234 -1.5232 -1.2472 -1.2471 -0.4249 -0.4234 -0.3985 -0.3981 -0.3404 -0.3387 2.2529 2.2597 2.2699 2.2711 2.3266 2.3320 8.1552 8.1552 12.3905 12.4028 12.4691 12.4822 12.4970 12.4997 k = 0.0000 0.0000 0.0603 ( 2837 PWs) bands (ev): -19.7020 -19.7020 -16.2834 -16.2834 -16.2670 -16.2669 -16.0899 -16.0898 -8.1875 -8.1875 -4.5551 -4.5526 -4.5277 -4.5272 -4.4008 -4.3990 -1.5235 -1.5232 -1.2441 -1.2439 -0.4323 -0.4305 -0.4038 -0.4030 -0.3439 -0.3418 2.2417 2.2504 2.2615 2.2634 2.3214 2.3280 8.1710 8.1710 12.3928 12.4095 12.4689 12.4862 12.5080 12.5118 k = 0.0000 0.0000 0.0754 ( 2833 PWs) bands (ev): -19.6990 -19.6990 -16.2900 -16.2899 -16.2677 -16.2677 -16.0907 -16.0906 -8.1738 -8.1738 -4.5600 -4.5572 -4.5215 -4.5209 -4.3946 -4.3926 -1.5236 -1.5234 -1.2399 -1.2398 -0.4424 -0.4403 -0.4099 -0.4086 -0.3483 -0.3457 2.2278 2.2376 2.2519 2.2541 2.3148 2.3221 8.1911 8.1911 12.3930 12.4123 12.4741 12.4936 12.5229 12.5279 k = 0.0000 0.0000 0.0905 ( 2825 PWs) bands (ev): -19.6953 -19.6953 -16.2983 -16.2982 -16.2683 -16.2682 -16.0917 -16.0915 -8.1570 -8.1570 -4.5662 -4.5633 -4.5135 -4.5129 -4.3870 -4.3849 -1.5240 -1.5237 -1.2347 -1.2345 -0.4551 -0.4530 -0.4167 -0.4148 -0.3536 -0.3506 2.2113 2.2217 2.2408 2.2430 2.3065 2.3144 8.2157 8.2157 12.3895 12.4083 12.4873 12.5062 12.5415 12.5477 k = 0.0000 0.0000 0.1056 ( 2828 PWs) bands (ev): -19.6909 -19.6909 -16.3083 -16.3082 -16.2687 -16.2686 -16.0928 -16.0926 -8.1373 -8.1373 -4.5738 -4.5707 -4.5039 -4.5032 -4.3782 -4.3759 -1.5246 -1.5242 -1.2283 -1.2281 -0.4707 -0.4685 -0.4240 -0.4216 -0.3599 -0.3564 2.1923 2.2031 2.2283 2.2304 2.2964 2.3047 8.2446 8.2446 12.3820 12.3987 12.5076 12.5247 12.5637 12.5711 k = 0.0000 0.0000 0.1207 ( 2836 PWs) bands (ev): -19.6859 -19.6859 -16.3197 -16.3196 -16.2691 -16.2690 -16.0941 -16.0938 -8.1147 -8.1147 -4.5825 -4.5794 -4.4928 -4.4920 -4.3681 -4.3657 -1.5255 -1.5251 -1.2207 -1.2205 -0.4888 -0.4866 -0.4321 -0.4291 -0.3671 -0.3632 2.1711 2.1820 2.2143 2.2161 2.2845 2.2931 8.2778 8.2778 12.3708 12.3854 12.5332 12.5486 12.5893 12.5980 k = 0.0000 0.0000 0.1358 ( 2836 PWs) bands (ev): -19.6803 -19.6803 -16.3326 -16.3325 -16.2695 -16.2693 -16.0955 -16.0952 -8.0892 -8.0892 -4.5924 -4.5893 -4.4801 -4.4792 -4.3567 -4.3544 -1.5269 -1.5263 -1.2118 -1.2115 -0.5093 -0.5071 -0.4408 -0.4373 -0.3753 -0.3710 2.1478 2.1586 2.1987 2.2004 2.2709 2.2796 8.3151 8.3152 12.3568 12.3695 12.5630 12.5775 12.6184 12.6285 k = 0.0000 0.0000 0.1508 ( 2832 PWs) bands (ev): -19.6741 -19.6741 -16.3469 -16.3467 -16.2698 -16.2696 -16.0971 -16.0968 -8.0610 -8.0610 -4.6035 -4.6004 -4.4661 -4.4650 -4.3441 -4.3418 -1.5286 -1.5280 -1.2015 -1.2012 -0.5320 -0.5299 -0.4503 -0.4463 -0.3844 -0.3797 2.1225 2.1332 2.1817 2.1832 2.2555 2.2643 8.3566 8.3566 12.3405 12.3516 12.5964 12.6106 12.6510 12.6624 k = 0.0000 0.0000 0.1659 ( 2832 PWs) bands (ev): -19.6673 -19.6673 -16.3624 -16.3623 -16.2702 -16.2700 -16.0988 -16.0985 -8.0300 -8.0300 -4.6158 -4.6127 -4.4506 -4.4495 -4.3304 -4.3281 -1.5308 -1.5301 -1.1898 -1.1894 -0.5569 -0.5548 -0.4607 -0.4562 -0.3944 -0.3894 2.0952 2.1059 2.1634 2.1647 2.2383 2.2471 8.4021 8.4021 12.3224 12.3323 12.6331 12.6475 12.6870 12.6998 k = 0.0000 0.0000 0.1810 ( 2836 PWs) bands (ev): -19.6599 -19.6599 -16.3791 -16.3790 -16.2705 -16.2703 -16.1006 -16.1003 -7.9964 -7.9964 -4.6292 -4.6263 -4.4338 -4.4325 -4.3156 -4.3133 -1.5336 -1.5328 -1.1765 -1.1762 -0.5836 -0.5817 -0.4719 -0.4670 -0.4055 -0.4000 2.0662 2.0767 2.1438 2.1450 2.2196 2.2283 8.4515 8.4515 12.3028 12.3117 12.6729 12.6878 12.7265 12.7405 k = 0.0000 0.0000 0.1961 ( 2836 PWs) bands (ev): -19.6520 -19.6520 -16.3970 -16.3968 -16.2709 -16.2706 -16.1026 -16.1022 -7.9602 -7.9602 -4.6439 -4.6410 -4.4157 -4.4143 -4.2997 -4.2974 -1.5369 -1.5360 -1.1618 -1.1615 -0.6122 -0.6103 -0.4839 -0.4787 -0.4175 -0.4117 2.0355 2.0457 2.1231 2.1242 2.1994 2.2080 8.5047 8.5048 12.2821 12.2901 12.7156 12.7311 12.7695 12.7845 k = 0.0000 0.0000 0.2112 ( 2836 PWs) bands (ev): -19.6436 -19.6435 -16.4159 -16.4157 -16.2712 -16.2710 -16.1046 -16.1043 -7.9216 -7.9216 -4.6598 -4.6570 -4.3964 -4.3948 -4.2828 -4.2805 -1.5407 -1.5397 -1.1456 -1.1453 -0.6424 -0.6406 -0.4969 -0.4912 -0.4305 -0.4243 2.0031 2.0131 2.1015 2.1024 2.1779 2.1863 8.5617 8.5617 12.2605 12.2679 12.7612 12.7771 12.8159 12.8316 k = 0.0000 0.0000 0.2263 ( 2836 PWs) bands (ev): -19.6346 -19.6346 -16.4357 -16.4356 -16.2716 -16.2713 -16.1068 -16.1064 -7.8805 -7.8805 -4.6770 -4.6743 -4.3759 -4.3742 -4.2649 -4.2626 -1.5450 -1.5440 -1.1279 -1.1276 -0.6740 -0.6723 -0.5106 -0.5046 -0.4444 -0.4380 1.9692 1.9790 2.0790 2.0798 2.1550 2.1633 8.6222 8.6222 12.2384 12.2451 12.8094 12.8257 12.8656 12.8819 k = 0.0000 0.0000 0.2414 ( 2842 PWs) bands (ev): -19.6252 -19.6252 -16.4565 -16.4563 -16.2719 -16.2716 -16.1091 -16.1087 -7.8372 -7.8371 -4.6954 -4.6928 -4.3542 -4.3524 -4.2460 -4.2437 -1.5498 -1.5487 -1.1088 -1.1084 -0.7070 -0.7054 -0.5253 -0.5189 -0.4594 -0.4526 1.9339 1.9433 2.0558 2.0566 2.1311 2.1391 8.6861 8.6861 12.2158 12.2219 12.8601 12.8765 12.9186 12.9351 k = 0.0000 0.0000 0.2564 ( 2834 PWs) bands (ev): -19.6153 -19.6153 -16.4780 -16.4778 -16.2723 -16.2720 -16.1115 -16.1111 -7.7916 -7.7916 -4.7151 -4.7127 -4.3315 -4.3295 -4.2262 -4.2239 -1.5550 -1.5538 -1.0882 -1.0878 -0.7411 -0.7396 -0.5407 -0.5341 -0.4753 -0.4682 1.8972 1.9063 2.0320 2.0327 2.1063 2.1140 8.7534 8.7534 12.1930 12.1986 12.9133 12.9296 12.9746 12.9911 k = 0.0000 0.0000 0.2715 ( 2838 PWs) bands (ev): -19.6051 -19.6051 -16.5001 -16.5000 -16.2726 -16.2723 -16.1139 -16.1135 -7.7439 -7.7439 -4.7362 -4.7338 -4.3078 -4.3056 -4.2057 -4.2033 -1.5606 -1.5593 -1.0662 -1.0658 -0.7762 -0.7748 -0.5569 -0.5501 -0.4921 -0.4848 1.8591 1.8679 2.0078 2.0085 2.0807 2.0880 8.8238 8.8239 12.1701 12.1753 12.9687 12.9848 13.0333 13.0496 k = 0.0000 0.0000 0.2866 ( 2840 PWs) bands (ev): -19.5944 -19.5944 -16.5229 -16.5228 -16.2729 -16.2726 -16.1165 -16.1161 -7.6942 -7.6941 -4.7586 -4.7564 -4.2831 -4.2808 -4.1843 -4.1819 -1.5665 -1.5651 -1.0430 -1.0425 -0.8121 -0.8108 -0.5739 -0.5668 -0.5099 -0.5024 1.8199 1.8284 1.9832 1.9839 2.0544 2.0615 8.8973 8.8973 12.1472 12.1521 13.0262 13.0421 13.0946 13.1107 k = 0.0000 0.0000 0.3017 ( 2840 PWs) bands (ev): -19.5835 -19.5835 -16.5462 -16.5461 -16.2733 -16.2729 -16.1191 -16.1186 -7.6426 -7.6425 -4.7824 -4.7803 -4.2577 -4.2551 -4.1623 -4.1597 -1.5727 -1.5712 -1.0186 -1.0180 -0.8485 -0.8474 -0.5916 -0.5842 -0.5286 -0.5209 1.7796 1.7876 1.9585 1.9592 2.0278 2.0344 8.9737 8.9737 12.1246 12.1291 13.0858 13.1012 13.1583 13.1739 k = 0.0000 0.0000 0.3168 ( 2850 PWs) bands (ev): -19.5722 -19.5722 -16.5698 -16.5697 -16.2736 -16.2732 -16.1217 -16.1213 -7.5891 -7.5891 -4.8076 -4.8056 -4.2314 -4.2287 -4.1397 -4.1369 -1.5791 -1.5775 -0.9932 -0.9925 -0.8854 -0.8844 -0.6098 -0.6023 -0.5482 -0.5403 1.7381 1.7457 1.9338 1.9344 2.0009 2.0071 9.0527 9.0527 12.1022 12.1064 13.1472 13.1622 13.2239 13.2391 k = 0.0000 0.0000 0.3319 ( 2842 PWs) bands (ev): -19.5607 -19.5607 -16.5938 -16.5937 -16.2739 -16.2735 -16.1244 -16.1239 -7.5340 -7.5339 -4.8343 -4.8324 -4.2045 -4.2016 -4.1165 -4.1135 -1.5856 -1.5839 -0.9676 -0.9667 -0.9216 -0.9210 -0.6285 -0.6209 -0.5686 -0.5606 1.6957 1.7029 1.9091 1.9098 1.9739 1.9798 9.1343 9.1343 12.0802 12.0840 13.2103 13.2249 13.2914 13.3061 k = 0.0000 0.0000 0.3469 ( 2848 PWs) bands (ev): -19.5490 -19.5490 -16.6179 -16.6178 -16.2741 -16.2738 -16.1271 -16.1266 -7.4772 -7.4772 -4.8624 -4.8606 -4.1771 -4.1739 -4.0928 -4.0897 -1.5922 -1.5904 -0.9647 -0.9632 -0.9347 -0.9345 -0.6474 -0.6398 -0.5897 -0.5816 1.6524 1.6591 1.8847 1.8854 1.9469 1.9524 9.2182 9.2183 12.0585 12.0620 13.2749 13.2890 13.3603 13.3746 k = 0.0000 0.0000 0.3620 ( 2854 PWs) bands (ev): -19.5371 -19.5371 -16.6421 -16.6420 -16.2744 -16.2740 -16.1298 -16.1294 -7.4190 -7.4190 -4.8920 -4.8903 -4.1492 -4.1458 -4.0687 -4.0654 -1.5988 -1.5969 -0.9999 -0.9989 -0.9090 -0.9085 -0.6663 -0.6589 -0.6115 -0.6034 1.6082 1.6145 1.8606 1.8613 1.9202 1.9253 9.3043 9.3044 12.0371 12.0404 13.3408 13.3544 13.4305 13.4443 k = 0.0000 0.0000 0.3771 ( 2854 PWs) bands (ev): -19.5252 -19.5252 -16.6662 -16.6662 -16.2746 -16.2742 -16.1325 -16.1321 -7.3594 -7.3594 -4.9232 -4.9215 -4.1209 -4.1173 -4.0444 -4.0408 -1.6053 -1.6033 -1.0370 -1.0362 -0.8815 -0.8807 -0.6846 -0.6776 -0.6337 -0.6259 1.5633 1.5692 1.8369 1.8377 1.8939 1.8986 9.3924 9.3924 12.0160 12.0191 13.4077 13.4209 13.5016 13.5151 k = 0.0000 0.0000 0.3922 ( 2860 PWs) bands (ev): -19.5132 -19.5131 -16.6903 -16.6902 -16.2748 -16.2745 -16.1352 -16.1348 -7.2986 -7.2985 -4.9558 -4.9543 -4.0924 -4.0886 -4.0199 -4.0161 -1.6116 -1.6095 -1.0740 -1.0734 -0.8550 -0.8536 -0.7012 -0.6953 -0.6561 -0.6488 1.5178 1.5233 1.8138 1.8146 1.8681 1.8724 9.4822 9.4822 11.9952 11.9980 13.4754 13.4883 13.5734 13.5864 k = 0.0000 0.0000 0.4073 ( 2860 PWs) bands (ev): -19.5011 -19.5011 -16.7140 -16.7139 -16.2750 -16.2746 -16.1379 -16.1375 -7.2366 -7.2365 -4.9901 -4.9886 -4.0638 -4.0597 -3.9953 -3.9912 -1.6178 -1.6156 -1.1107 -1.1102 -0.8323 -0.8296 -0.7136 -0.7103 -0.6777 -0.6720 1.4717 1.4768 1.7913 1.7922 1.8429 1.8469 9.5735 9.5735 11.9746 11.9772 13.5437 13.5562 13.6455 13.6582 k = 0.0000 0.0000 0.4224 ( 2860 PWs) bands (ev): -19.4892 -19.4892 -16.7374 -16.7374 -16.2752 -16.2748 -16.1406 -16.1402 -7.1735 -7.1735 -5.0259 -5.0245 -4.0353 -4.0309 -3.9707 -3.9664 -1.6236 -1.6213 -1.1468 -1.1465 -0.8189 -0.8137 -0.7226 -0.7168 -0.6947 -0.6940 1.4253 1.4300 1.7696 1.7705 1.8186 1.8222 9.6661 9.6661 11.9541 11.9564 13.6122 13.6243 13.7176 13.7299 k = 0.0000 0.0000 0.4375 ( 2860 PWs) bands (ev): -19.4774 -19.4774 -16.7604 -16.7603 -16.2753 -16.2749 -16.1432 -16.1428 -7.1096 -7.1096 -5.0632 -5.0619 -4.0069 -4.0023 -3.9463 -3.9417 -1.6291 -1.6267 -1.1822 -1.1820 -0.8194 -0.8114 -0.7382 -0.7244 -0.6985 -0.6931 1.3786 1.3829 1.7487 1.7497 1.7951 1.7984 9.7597 9.7598 11.9334 11.9356 13.6806 13.6923 13.7894 13.8013 k = 0.0000 0.0000 0.4525 ( 2860 PWs) bands (ev): -19.4658 -19.4657 -16.7827 -16.7827 -16.2754 -16.2751 -16.1458 -16.1454 -7.0449 -7.0448 -5.1022 -5.1010 -3.9789 -3.9740 -3.9222 -3.9173 -1.6341 -1.6316 -1.2168 -1.2167 -0.8306 -0.8210 -0.7597 -0.7469 -0.6765 -0.6736 1.3318 1.3357 1.7287 1.7297 1.7726 1.7756 9.8541 9.8542 11.9125 11.9145 13.7485 13.7599 13.8605 13.8721 k = 0.0000 0.0000 0.4676 ( 2862 PWs) bands (ev): -19.4544 -19.4544 -16.8044 -16.8044 -16.2755 -16.2751 -16.1483 -16.1479 -6.9795 -6.9795 -5.1427 -5.1416 -3.9514 -3.9462 -3.8984 -3.8932 -1.6386 -1.6360 -1.2505 -1.2503 -0.8469 -0.8367 -0.7830 -0.7709 -0.6473 -0.6457 1.2851 1.2887 1.7096 1.7106 1.7512 1.7539 9.9490 9.9490 11.8912 11.8929 13.8156 13.8266 13.9304 13.9417 k = 0.0000 0.0000 0.4827 ( 2864 PWs) bands (ev): -19.4433 -19.4433 -16.8253 -16.8253 -16.2756 -16.2752 -16.1507 -16.1503 -6.9136 -6.9136 -5.1848 -5.1837 -3.9245 -3.9190 -3.8752 -3.8697 -1.6425 -1.6398 -1.2832 -1.2828 -0.8652 -0.8547 -0.8067 -0.7949 -0.6152 -0.6142 1.2387 1.2419 1.6916 1.6926 1.7310 1.7333 10.0440 10.0441 11.8692 11.8708 13.8813 13.8919 13.9988 14.0098 k = 0.0000 0.0000 0.4978 ( 2868 PWs) bands (ev): -19.4326 -19.4326 -16.8453 -16.8453 -16.2756 -16.2753 -16.1530 -16.1526 -6.8474 -6.8473 -5.2284 -5.2274 -3.8984 -3.8927 -3.8526 -3.8469 -1.6458 -1.6430 -1.3147 -1.3142 -0.8843 -0.8736 -0.8302 -0.8186 -0.5817 -0.5810 1.1927 1.1956 1.6747 1.6757 1.7119 1.7140 10.1389 10.1389 11.8463 11.8477 13.9453 13.9555 14.0653 14.0759 k = 0.0000 0.0000 0.5129 ( 2868 PWs) bands (ev): -19.4224 -19.4224 -16.8643 -16.8643 -16.2756 -16.2753 -16.1552 -16.1548 -6.7808 -6.7808 -5.2735 -5.2726 -3.8734 -3.8674 -3.8309 -3.8249 -1.6483 -1.6455 -1.3450 -1.3442 -0.9033 -0.8926 -0.8533 -0.8418 -0.5477 -0.5471 1.1475 1.1501 1.6588 1.6598 1.6941 1.6960 10.2332 10.2333 11.8223 11.8236 14.0070 14.0168 14.1294 14.1396 k = 0.0000 0.0000 0.5280 ( 2864 PWs) bands (ev): -19.4127 -19.4127 -16.8822 -16.8822 -16.2756 -16.2753 -16.1572 -16.1569 -6.7142 -6.7141 -5.3200 -5.3192 -3.8495 -3.8434 -3.8100 -3.8039 -1.6501 -1.6471 -1.3739 -1.3730 -0.9219 -0.9112 -0.8756 -0.8643 -0.5136 -0.5132 1.1033 1.1056 1.6441 1.6451 1.6776 1.6794 10.3267 10.3267 11.7970 11.7981 14.0660 14.0754 14.1906 14.2004 k = 0.0000 0.0000 0.5430 ( 2856 PWs) bands (ev): -19.4036 -19.4036 -16.8989 -16.8989 -16.2756 -16.2753 -16.1592 -16.1589 -6.6477 -6.6476 -5.3679 -5.3671 -3.8269 -3.8207 -3.7902 -3.7840 -1.6510 -1.6479 -1.4014 -1.4003 -0.9397 -0.9290 -0.8971 -0.8858 -0.4798 -0.4795 1.0604 1.0625 1.6307 1.6316 1.6625 1.6641 10.4188 10.4189 11.7700 11.7711 14.1217 14.1306 14.2484 14.2578 k = 0.0000 0.0000 0.5581 ( 2856 PWs) bands (ev): -19.3951 -19.3951 -16.9144 -16.9144 -16.2755 -16.2753 -16.1610 -16.1607 -6.5814 -6.5813 -5.4170 -5.4163 -3.8059 -3.7997 -3.7716 -3.7653 -1.6509 -1.6478 -1.4275 -1.4261 -0.9565 -0.9459 -0.9173 -0.9063 -0.4469 -0.4467 1.0193 1.0211 1.6184 1.6193 1.6487 1.6501 10.5091 10.5092 11.7413 11.7423 14.1738 14.1821 14.3024 14.3112 k = 0.0000 0.0000 0.5732 ( 2866 PWs) bands (ev): -19.3873 -19.3873 -16.9285 -16.9284 -16.2755 -16.2752 -16.1626 -16.1624 -6.5157 -6.5156 -5.4673 -5.4666 -3.7866 -3.7806 -3.7543 -3.7482 -1.6499 -1.6468 -1.4520 -1.4505 -0.9720 -0.9615 -0.9362 -0.9254 -0.4153 -0.4151 0.9802 0.9818 1.6074 1.6082 1.6364 1.6376 10.5971 10.5972 11.7107 11.7115 14.2216 14.2294 14.3520 14.3602 k = 0.0000 0.0000 0.5883 ( 2870 PWs) bands (ev): -19.3803 -19.3803 -16.9411 -16.9411 -16.2754 -16.2752 -16.1641 -16.1639 -6.4507 -6.4506 -5.5184 -5.5178 -3.7691 -3.7634 -3.7384 -3.7326 -1.6479 -1.6447 -1.4750 -1.4733 -0.9860 -0.9758 -0.9535 -0.9430 -0.3854 -0.3852 0.9437 0.9451 1.5976 1.5984 1.6255 1.6265 10.6822 10.6823 11.6781 11.6789 14.2649 14.2719 14.3969 14.4044 k = 0.0000 0.0000 0.6034 ( 2870 PWs) bands (ev): -19.3741 -19.3741 -16.9522 -16.9522 -16.2754 -16.2752 -16.1654 -16.1652 -6.3870 -6.3868 -5.5700 -5.5694 -3.7536 -3.7483 -3.7241 -3.7188 -1.6448 -1.6416 -1.4964 -1.4945 -0.9983 -0.9886 -0.9689 -0.9590 -0.3577 -0.3575 0.9103 0.9115 1.5892 1.5899 1.6160 1.6169 10.7636 10.7637 11.6438 11.6444 14.3033 14.3095 14.4366 14.4433 k = 0.0000 0.0000 0.6185 ( 2870 PWs) bands (ev): -19.3688 -19.3688 -16.9617 -16.9617 -16.2753 -16.2751 -16.1665 -16.1663 -6.3250 -6.3248 -5.6216 -5.6211 -3.7401 -3.7355 -3.7116 -3.7069 -1.6406 -1.6374 -1.5162 -1.5141 -1.0088 -0.9999 -0.9822 -0.9730 -0.3328 -0.3327 0.8806 0.8815 1.5820 1.5826 1.6080 1.6088 10.8404 10.8405 11.6080 11.6085 14.3363 14.3416 14.4707 14.4766 k = 0.0000 0.0000 0.6335 ( 2862 PWs) bands (ev): -19.3643 -19.3643 -16.9695 -16.9695 -16.2752 -16.2751 -16.1674 -16.1673 -6.2657 -6.2655 -5.6724 -5.6719 -3.7289 -3.7250 -3.7009 -3.6971 -1.6353 -1.6322 -1.5342 -1.5320 -1.0174 -1.0095 -0.9931 -0.9850 -0.3113 -0.3112 0.8551 0.8559 1.5761 1.5766 1.6014 1.6021 10.9111 10.9112 11.5716 11.5720 14.3638 14.3682 14.4991 14.5040 k = 0.0000 0.0000 0.6486 ( 2866 PWs) bands (ev): -19.3608 -19.3608 -16.9757 -16.9757 -16.2752 -16.2751 -16.1681 -16.1680 -6.2107 -6.2106 -5.7206 -5.7203 -3.7199 -3.7170 -3.6924 -3.6894 -1.6291 -1.6261 -1.5504 -1.5481 -1.0238 -1.0174 -1.0014 -0.9948 -0.2937 -0.2937 0.8346 0.8351 1.5716 1.5720 1.5963 1.5968 10.9736 10.9737 11.5362 11.5366 14.3855 14.3889 14.5215 14.5252 k = 0.0000 0.0000 0.6637 ( 2870 PWs) bands (ev): -19.3583 -19.3583 -16.9801 -16.9801 -16.2751 -16.2751 -16.1686 -16.1686 -6.1632 -6.1630 -5.7633 -5.7631 -3.7133 -3.7113 -3.6860 -3.6840 -1.6221 -1.6195 -1.5643 -1.5621 -1.0282 -1.0236 -1.0069 -1.0023 -0.2807 -0.2807 0.8194 0.8198 1.5683 1.5686 1.5927 1.5930 11.0247 11.0248 11.5049 11.5051 14.4013 14.4036 14.5377 14.5403 k = 0.0000 0.0000 0.6788 ( 2866 PWs) bands (ev): -19.3568 -19.3568 -16.9828 -16.9828 -16.2751 -16.2751 -16.1689 -16.1689 -6.1287 -6.1287 -5.7948 -5.7946 -3.7092 -3.7081 -3.6820 -3.6809 -1.6153 -1.6135 -1.5747 -1.5731 -1.0302 -1.0279 -1.0097 -1.0073 -0.2727 -0.2727 0.8102 0.8104 1.5664 1.5666 1.5906 1.5907 11.0594 11.0595 11.4822 11.4824 14.4110 14.4122 14.5478 14.5490 k = 0.0000 0.0000 0.6939 ( 2870 PWs) bands (ev): -19.3563 -19.3563 -16.9837 -16.9837 -16.2751 -16.2751 -16.1690 -16.1690 -6.1157 -6.1157 -5.8068 -5.8068 -3.7074 -3.7074 -3.6803 -3.6803 -1.6113 -1.6113 -1.5784 -1.5784 -1.0301 -1.0301 -1.0099 -1.0099 -0.2700 -0.2700 0.8071 0.8071 1.5658 1.5658 1.5899 1.5899 11.0719 11.0719 11.4738 11.4738 14.4147 14.4147 14.5515 14.5515 k = 0.0000 0.0000 0.6939 ( 2870 PWs) bands (ev): -19.3563 -19.3563 -16.9837 -16.9837 -16.2751 -16.2751 -16.1690 -16.1690 -6.1157 -6.1157 -5.8068 -5.8068 -3.7074 -3.7074 -3.6803 -3.6803 -1.6113 -1.6113 -1.5784 -1.5784 -1.0301 -1.0301 -1.0099 -1.0099 -0.2700 -0.2700 0.8071 0.8071 1.5658 1.5658 1.5899 1.5899 11.0719 11.0719 11.4738 11.4738 14.4147 14.4147 14.5515 14.5515 k =-0.0108 0.0104 0.6939 ( 2866 PWs) bands (ev): -19.3563 -19.3563 -16.9838 -16.9834 -16.2752 -16.2751 -16.1694 -16.1689 -6.1157 -6.1153 -5.8068 -5.8062 -3.7082 -3.7078 -3.6805 -3.6804 -1.6134 -1.6119 -1.5789 -1.5770 -1.0314 -1.0281 -1.0096 -1.0070 -0.2696 -0.2694 0.8072 0.8074 1.5646 1.5652 1.5887 1.5895 11.0726 11.0727 11.4744 11.4746 14.4082 14.4097 14.5494 14.5510 k =-0.0216 0.0208 0.6939 ( 2874 PWs) bands (ev): -19.3563 -19.3562 -16.9836 -16.9828 -16.2754 -16.2752 -16.1701 -16.1692 -6.1153 -6.1145 -5.8062 -5.8049 -3.7102 -3.7094 -3.6810 -3.6809 -1.6179 -1.6152 -1.5786 -1.5750 -1.0315 -1.0258 -1.0060 -1.0014 -0.2681 -0.2678 0.8076 0.8079 1.5616 1.5627 1.5858 1.5873 11.0748 11.0748 11.4764 11.4767 14.3911 14.3937 14.5443 14.5472 k =-0.0324 0.0312 0.6939 ( 2878 PWs) bands (ev): -19.3562 -19.3560 -16.9832 -16.9820 -16.2758 -16.2754 -16.1711 -16.1697 -6.1145 -6.1133 -5.8049 -5.8029 -3.7132 -3.7121 -3.6819 -3.6817 -1.6243 -1.6208 -1.5778 -1.5726 -1.0303 -1.0230 -0.9992 -0.9937 -0.2656 -0.2652 0.8083 0.8088 1.5567 1.5584 1.5813 1.5835 11.0784 11.0784 11.4798 11.4802 14.3646 14.3679 14.5349 14.5387 k =-0.0432 0.0416 0.6939 ( 2874 PWs) bands (ev): -19.3560 -19.3558 -16.9825 -16.9810 -16.2762 -16.2757 -16.1724 -16.1706 -6.1134 -6.1118 -5.8031 -5.8004 -3.7174 -3.7158 -3.6831 -3.6829 -1.6324 -1.6282 -1.5766 -1.5702 -1.0276 -1.0193 -0.9900 -0.9840 -0.2620 -0.2615 0.8094 0.8100 1.5501 1.5523 1.5752 1.5781 11.0834 11.0835 11.4845 11.4851 14.3302 14.3338 14.5201 14.5244 k =-0.0540 0.0520 0.6939 ( 2872 PWs) bands (ev): -19.3559 -19.3556 -16.9816 -16.9798 -16.2768 -16.2761 -16.1740 -16.1717 -6.1119 -6.1098 -5.8006 -5.7973 -3.7225 -3.7206 -3.6846 -3.6843 -1.6418 -1.6369 -1.5753 -1.5676 -1.0237 -1.0146 -0.9788 -0.9727 -0.2574 -0.2568 0.8107 0.8116 1.5418 1.5444 1.5675 1.5711 11.0897 11.0898 11.4904 11.4912 14.2894 14.2931 14.4986 14.5033 k =-0.0648 0.0624 0.6939 ( 2864 PWs) bands (ev): -19.3556 -19.3553 -16.9805 -16.9783 -16.2774 -16.2766 -16.1759 -16.1732 -6.1100 -6.1076 -5.7975 -5.7936 -3.7286 -3.7263 -3.6864 -3.6861 -1.6522 -1.6468 -1.5738 -1.5651 -1.0185 -1.0088 -0.9662 -0.9600 -0.2519 -0.2511 0.8124 0.8135 1.5318 1.5349 1.5584 1.5626 11.0973 11.0974 11.4976 11.4986 14.2434 14.2471 14.4698 14.4751 k =-0.0756 0.0727 0.6939 ( 2872 PWs) bands (ev): -19.3553 -19.3549 -16.9791 -16.9765 -16.2781 -16.2772 -16.1781 -16.1749 -6.1078 -6.1050 -5.7940 -5.7893 -3.7354 -3.7328 -3.6885 -3.6881 -1.6633 -1.6574 -1.5724 -1.5626 -1.0122 -1.0021 -0.9525 -0.9464 -0.2454 -0.2445 0.8144 0.8157 1.5204 1.5238 1.5479 1.5527 11.1061 11.1062 11.5060 11.5071 14.1936 14.1972 14.4340 14.4398 k =-0.0864 0.0831 0.6939 ( 2870 PWs) bands (ev): -19.3550 -19.3546 -16.9775 -16.9746 -16.2790 -16.2779 -16.1805 -16.1770 -6.1053 -6.1022 -5.7899 -5.7846 -3.7430 -3.7400 -3.6908 -3.6903 -1.6748 -1.6685 -1.5709 -1.5601 -1.0050 -0.9944 -0.9380 -0.9320 -0.2380 -0.2371 0.8167 0.8182 1.5075 1.5112 1.5361 1.5414 11.1160 11.1162 11.5155 11.5168 14.1411 14.1447 14.3921 14.3985 k =-0.0972 0.0935 0.6939 ( 2868 PWs) bands (ev): -19.3546 -19.3541 -16.9757 -16.9724 -16.2799 -16.2787 -16.1833 -16.1793 -6.1025 -6.0990 -5.7853 -5.7795 -3.7511 -3.7477 -3.6934 -3.6928 -1.6865 -1.6797 -1.5694 -1.5577 -0.9970 -0.9860 -0.9231 -0.9173 -0.2298 -0.2288 0.8192 0.8210 1.4933 1.4973 1.5232 1.5289 11.1269 11.1271 11.5259 11.5274 14.0871 14.0907 14.3455 14.3523 k =-0.1080 0.1039 0.6939 ( 2868 PWs) bands (ev): -19.3542 -19.3537 -16.9737 -16.9701 -16.2809 -16.2795 -16.1862 -16.1819 -6.0995 -6.0957 -5.7804 -5.7740 -3.7596 -3.7559 -3.6961 -3.6954 -1.6980 -1.6910 -1.5679 -1.5553 -0.9882 -0.9770 -0.9079 -0.9024 -0.2209 -0.2199 0.8220 0.8240 1.4781 1.4823 1.5092 1.5154 11.1387 11.1389 11.5372 11.5389 14.0327 14.0362 14.2958 14.3030 k =-0.1188 0.1143 0.6939 ( 2868 PWs) bands (ev): -19.3538 -19.3532 -16.9714 -16.9675 -16.2820 -16.2805 -16.1895 -16.1847 -6.0962 -6.0921 -5.7751 -5.7681 -3.7683 -3.7644 -3.6990 -3.6982 -1.7093 -1.7019 -1.5664 -1.5531 -0.9790 -0.9675 -0.8929 -0.8876 -0.2114 -0.2103 0.8251 0.8273 1.4618 1.4661 1.4943 1.5008 11.1512 11.1514 11.5493 11.5511 13.9787 13.9822 14.2445 14.2520 k =-0.1296 0.1247 0.6939 ( 2868 PWs) bands (ev): -19.3533 -19.3527 -16.9690 -16.9647 -16.2831 -16.2816 -16.1930 -16.1878 -6.0927 -6.0883 -5.7695 -5.7620 -3.7772 -3.7729 -3.7021 -3.7012 -1.7201 -1.7125 -1.5650 -1.5510 -0.9694 -0.9578 -0.8782 -0.8732 -0.2015 -0.2003 0.8283 0.8309 1.4447 1.4492 1.4786 1.4855 11.1643 11.1645 11.5620 11.5640 13.9260 13.9296 14.1929 14.2006 k =-0.1404 0.1351 0.6939 ( 2868 PWs) bands (ev): -19.3528 -19.3521 -16.9663 -16.9618 -16.2843 -16.2827 -16.1966 -16.1912 -6.0891 -6.0844 -5.7637 -5.7557 -3.7861 -3.7815 -3.7051 -3.7041 -1.7302 -1.7223 -1.5636 -1.5490 -0.9596 -0.9480 -0.8639 -0.8592 -0.1913 -0.1901 0.8317 0.8346 1.4270 1.4316 1.4623 1.4695 11.1777 11.1780 11.5752 11.5773 13.8754 13.8791 14.1421 14.1499 k =-0.1512 0.1455 0.6939 ( 2866 PWs) bands (ev): -19.3522 -19.3515 -16.9635 -16.9587 -16.2856 -16.2839 -16.2006 -16.1947 -6.0853 -6.0803 -5.7577 -5.7492 -3.7948 -3.7899 -3.7083 -3.7072 -1.7394 -1.7314 -1.5624 -1.5472 -0.9497 -0.9382 -0.8503 -0.8460 -0.1810 -0.1797 0.8353 0.8385 1.4090 1.4136 1.4456 1.4530 11.1914 11.1918 11.5887 11.5910 13.8275 13.8312 14.0929 14.1008 k =-0.1620 0.1559 0.6939 ( 2862 PWs) bands (ev): -19.3516 -19.3509 -16.9605 -16.9554 -16.2870 -16.2851 -16.2047 -16.1985 -6.0815 -6.0762 -5.7516 -5.7427 -3.8032 -3.7980 -3.7114 -3.7102 -1.7478 -1.7396 -1.5612 -1.5456 -0.9400 -0.9286 -0.8375 -0.8336 -0.1708 -0.1696 0.8388 0.8424 1.3908 1.3955 1.4288 1.4364 11.2051 11.2055 11.6023 11.6047 13.7829 13.7867 14.0459 14.0539 k =-0.1728 0.1663 0.6939 ( 2862 PWs) bands (ev): -19.3510 -19.3503 -16.9573 -16.9519 -16.2883 -16.2864 -16.2089 -16.2025 -6.0775 -6.0721 -5.7455 -5.7362 -3.8111 -3.8057 -3.7145 -3.7132 -1.7551 -1.7467 -1.5601 -1.5441 -0.9305 -0.9193 -0.8256 -0.8220 -0.1611 -0.1598 0.8423 0.8464 1.3727 1.3773 1.4119 1.4196 11.2186 11.2190 11.6158 11.6184 13.7421 13.7460 14.0018 14.0098 k =-0.1836 0.1767 0.6939 ( 2862 PWs) bands (ev): -19.3504 -19.3496 -16.9539 -16.9483 -16.2898 -16.2877 -16.2134 -16.2067 -6.0736 -6.0679 -5.7394 -5.7297 -3.8185 -3.8128 -3.7175 -3.7161 -1.7612 -1.7527 -1.5592 -1.5429 -0.9213 -0.9104 -0.8148 -0.8115 -0.1520 -0.1507 0.8457 0.8502 1.3549 1.3596 1.3952 1.4030 11.2317 11.2321 11.6292 11.6319 13.7056 13.7096 13.9611 13.9691 k =-0.1944 0.1871 0.6939 ( 2858 PWs) bands (ev): -19.3497 -19.3489 -16.9505 -16.9446 -16.2912 -16.2891 -16.2180 -16.2110 -6.0696 -6.0638 -5.7333 -5.7233 -3.8251 -3.8192 -3.7204 -3.7189 -1.7661 -1.7575 -1.5584 -1.5418 -0.9127 -0.9021 -0.8050 -0.8021 -0.1438 -0.1424 0.8489 0.8538 1.3378 1.3424 1.3789 1.3868 11.2442 11.2446 11.6421 11.6449 13.6738 13.6779 13.9242 13.9322 k =-0.2052 0.1975 0.6939 ( 2860 PWs) bands (ev): -19.3491 -19.3482 -16.9468 -16.9408 -16.2927 -16.2906 -16.2227 -16.2155 -6.0657 -6.0597 -5.7275 -5.7172 -3.8309 -3.8248 -3.7232 -3.7216 -1.7697 -1.7610 -1.5577 -1.5410 -0.9046 -0.8944 -0.7965 -0.7938 -0.1368 -0.1354 0.8517 0.8571 1.3216 1.3262 1.3633 1.3711 11.2558 11.2563 11.6543 11.6573 13.6472 13.6514 13.8914 13.8994 k =-0.2160 0.2078 0.6939 ( 2854 PWs) bands (ev): -19.3484 -19.3475 -16.9431 -16.9369 -16.2942 -16.2920 -16.2275 -16.2202 -6.0618 -6.0557 -5.7218 -5.7113 -3.8358 -3.8296 -3.7257 -3.7241 -1.7719 -1.7632 -1.5572 -1.5403 -0.8972 -0.8874 -0.7892 -0.7867 -0.1312 -0.1298 0.8540 0.8598 1.3066 1.3111 1.3486 1.3563 11.2664 11.2669 11.6658 11.6689 13.6260 13.6302 13.8630 13.8710 k =-0.2268 0.2182 0.6939 ( 2854 PWs) bands (ev): -19.3477 -19.3468 -16.9393 -16.9329 -16.2957 -16.2935 -16.2324 -16.2249 -6.0580 -6.0519 -5.7164 -5.7057 -3.8398 -3.8334 -3.7281 -3.7265 -1.7728 -1.7641 -1.5568 -1.5398 -0.8906 -0.8812 -0.7832 -0.7808 -0.1273 -0.1259 0.8557 0.8620 1.2930 1.2975 1.3349 1.3425 11.2758 11.2763 11.6762 11.6794 13.6105 13.6148 13.8394 13.8473 k =-0.2376 0.2286 0.6939 ( 2870 PWs) bands (ev): -19.3470 -19.3461 -16.9353 -16.9288 -16.2973 -16.2950 -16.2374 -16.2298 -6.0544 -6.0482 -5.7112 -5.7004 -3.8427 -3.8362 -3.7303 -3.7286 -1.7723 -1.7635 -1.5566 -1.5396 -0.8848 -0.8758 -0.7786 -0.7762 -0.1253 -0.1239 0.8566 0.8633 1.2811 1.2855 1.3225 1.3299 11.2838 11.2843 11.6855 11.6888 13.6010 13.6053 13.8208 13.8286 k =-0.2484 0.2390 0.6939 ( 2870 PWs) bands (ev): -19.3463 -19.3454 -16.9313 -16.9247 -16.2988 -16.2965 -16.2424 -16.2347 -6.0509 -6.0446 -5.7065 -5.6956 -3.8444 -3.8379 -3.7322 -3.7305 -1.7703 -1.7615 -1.5565 -1.5395 -0.8798 -0.8712 -0.7753 -0.7730 -0.1254 -0.1239 0.8567 0.8637 1.2710 1.2755 1.3116 1.3187 11.2903 11.2908 11.6936 11.6969 13.5976 13.6019 13.8072 13.8149 k =-0.2592 0.2494 0.6939 ( 2866 PWs) bands (ev): -19.3455 -19.3447 -16.9272 -16.9205 -16.3003 -16.2980 -16.2475 -16.2397 -6.0475 -6.0412 -5.7020 -5.6911 -3.8451 -3.8385 -3.7338 -3.7321 -1.7669 -1.7581 -1.5566 -1.5396 -0.8757 -0.8674 -0.7734 -0.7711 -0.1277 -0.1262 0.8558 0.8632 1.2630 1.2675 1.3023 1.3090 11.2952 11.2957 11.7002 11.7035 13.6005 13.6048 13.7990 13.8065 k =-0.2700 0.2598 0.6939 ( 2862 PWs) bands (ev): -19.3448 -19.3440 -16.9231 -16.9163 -16.3019 -16.2995 -16.2526 -16.2448 -6.0443 -6.0381 -5.6980 -5.6872 -3.8446 -3.8381 -3.7352 -3.7335 -1.7621 -1.7533 -1.5567 -1.5399 -0.8725 -0.8645 -0.7728 -0.7705 -0.1322 -0.1308 0.8539 0.8615 1.2571 1.2616 1.2947 1.3010 11.2985 11.2990 11.7055 11.7088 13.6097 13.6141 13.7961 13.8033 k =-0.2700 0.2598 0.6939 ( 2862 PWs) bands (ev): -19.3448 -19.3440 -16.9231 -16.9163 -16.3019 -16.2995 -16.2526 -16.2448 -6.0443 -6.0381 -5.6980 -5.6872 -3.8446 -3.8381 -3.7352 -3.7335 -1.7621 -1.7533 -1.5567 -1.5399 -0.8725 -0.8645 -0.7728 -0.7705 -0.1322 -0.1308 0.8539 0.8615 1.2571 1.2616 1.2947 1.3010 11.2985 11.2990 11.7055 11.7088 13.6097 13.6141 13.7961 13.8033 k =-0.2777 0.2672 0.6832 ( 2862 PWs) bands (ev): -19.3444 -19.3436 -16.9200 -16.9132 -16.3030 -16.3006 -16.2560 -16.2482 -6.0461 -6.0401 -5.6911 -5.6805 -3.8459 -3.8394 -3.7344 -3.7330 -1.7591 -1.7505 -1.5548 -1.5381 -0.8919 -0.8845 -0.7500 -0.7472 -0.1393 -0.1375 0.8544 0.8618 1.2324 1.2365 1.3105 1.3168 11.2993 11.2998 11.7084 11.7117 13.5999 13.6049 13.8090 13.8167 k =-0.2853 0.2746 0.6726 ( 2858 PWs) bands (ev): -19.3443 -19.3434 -16.9166 -16.9098 -16.3042 -16.3018 -16.2592 -16.2514 -6.0534 -6.0479 -5.6789 -5.6688 -3.8472 -3.8407 -3.7342 -3.7330 -1.7566 -1.7483 -1.5503 -1.5341 -0.9126 -0.9056 -0.7263 -0.7233 -0.1482 -0.1461 0.8545 0.8619 1.2074 1.2114 1.3293 1.3354 11.2984 11.2988 11.7091 11.7124 13.5719 13.5764 13.8480 13.8552 k =-0.2930 0.2819 0.6620 ( 2858 PWs) bands (ev): -19.3442 -19.3434 -16.9131 -16.9063 -16.3054 -16.3030 -16.2622 -16.2545 -6.0647 -6.0597 -5.6629 -5.6535 -3.8484 -3.8420 -3.7346 -3.7335 -1.7548 -1.7470 -1.5431 -1.5277 -0.9342 -0.9277 -0.7021 -0.6988 -0.1586 -0.1562 0.8547 0.8620 1.1825 1.1866 1.3502 1.3558 11.2961 11.2965 11.7080 11.7112 13.5356 13.5397 13.9013 13.9080 k =-0.3007 0.2893 0.6513 ( 2860 PWs) bands (ev): -19.3444 -19.3435 -16.9094 -16.9026 -16.3065 -16.3042 -16.2649 -16.2574 -6.0785 -6.0741 -5.6449 -5.6360 -3.8496 -3.8432 -3.7356 -3.7345 -1.7537 -1.7467 -1.5332 -1.5188 -0.9567 -0.9505 -0.6775 -0.6740 -0.1705 -0.1678 0.8553 0.8625 1.1579 1.1621 1.3722 1.3775 11.2929 11.2933 11.7053 11.7084 13.4972 13.5009 13.9622 13.9686 k =-0.3083 0.2967 0.6407 ( 2864 PWs) bands (ev): -19.3446 -19.3438 -16.9057 -16.8990 -16.3076 -16.3054 -16.2674 -16.2601 -6.0935 -6.0896 -5.6260 -5.6177 -3.8505 -3.8442 -3.7371 -3.7358 -1.7534 -1.7472 -1.5209 -1.5076 -0.9797 -0.9739 -0.6529 -0.6492 -0.1836 -0.1807 0.8564 0.8635 1.1337 1.1380 1.3946 1.3995 11.2891 11.2894 11.7013 11.7044 13.4594 13.4628 14.0271 14.0334 k =-0.3160 0.3041 0.6301 ( 2861 PWs) bands (ev): -19.3449 -19.3441 -16.9021 -16.8954 -16.3087 -16.3065 -16.2697 -16.2625 -6.1088 -6.1053 -5.6072 -5.5995 -3.8512 -3.8451 -3.7390 -3.7375 -1.7538 -1.7484 -1.5063 -1.4942 -1.0031 -0.9976 -0.6284 -0.6245 -0.1977 -0.1946 0.8583 0.8653 1.1101 1.1145 1.4169 1.4213 11.2850 11.2852 11.6966 11.6997 13.4236 13.4268 14.0938 14.1002 k =-0.3237 0.3114 0.6194 ( 2859 PWs) bands (ev): -19.3452 -19.3445 -16.8987 -16.8920 -16.3096 -16.3076 -16.2717 -16.2648 -6.1236 -6.1205 -5.5892 -5.5819 -3.8516 -3.8457 -3.7413 -3.7395 -1.7547 -1.7500 -1.4900 -1.4790 -1.0266 -1.0214 -0.6044 -0.6003 -0.2126 -0.2094 0.8611 0.8680 1.0873 1.0916 1.4382 1.4424 11.2806 11.2809 11.6914 11.6944 13.3906 13.3937 14.1606 14.1671 k =-0.3313 0.3188 0.6088 ( 2855 PWs) bands (ev): -19.3456 -19.3448 -16.8954 -16.8888 -16.3105 -16.3087 -16.2735 -16.2668 -6.1376 -6.1348 -5.5726 -5.5656 -3.8516 -3.8460 -3.7438 -3.7417 -1.7559 -1.7519 -1.4723 -1.4626 -1.0498 -1.0450 -0.5812 -0.5770 -0.2279 -0.2247 0.8649 0.8716 1.0654 1.0697 1.4583 1.4620 11.2763 11.2765 11.6861 11.6891 13.3610 13.3640 14.2260 14.2326 k =-0.3390 0.3262 0.5981 ( 2851 PWs) bands (ev): -19.3460 -19.3452 -16.8925 -16.8859 -16.3113 -16.3096 -16.2750 -16.2686 -6.1503 -6.1477 -5.5575 -5.5509 -3.8513 -3.8460 -3.7465 -3.7442 -1.7573 -1.7538 -1.4539 -1.4454 -1.0723 -1.0678 -0.5595 -0.5550 -0.2431 -0.2400 0.8695 0.8760 1.0449 1.0490 1.4764 1.4799 11.2722 11.2724 11.6809 11.6838 13.3351 13.3380 14.2888 14.2955 k =-0.3467 0.3336 0.5875 ( 2847 PWs) bands (ev): -19.3463 -19.3456 -16.8898 -16.8834 -16.3120 -16.3105 -16.2763 -16.2702 -6.1614 -6.1590 -5.5445 -5.5382 -3.8506 -3.8456 -3.7494 -3.7468 -1.7586 -1.7555 -1.4354 -1.4281 -1.0934 -1.0894 -0.5398 -0.5352 -0.2576 -0.2547 0.8748 0.8808 1.0262 1.0300 1.4924 1.4956 11.2683 11.2686 11.6761 11.6790 13.3133 13.3160 14.3476 14.3544 k =-0.3543 0.3410 0.5769 ( 2847 PWs) bands (ev): -19.3467 -19.3459 -16.8876 -16.8812 -16.3126 -16.3112 -16.2773 -16.2715 -6.1706 -6.1684 -5.5337 -5.5275 -3.8495 -3.8449 -3.7524 -3.7496 -1.7599 -1.7570 -1.4178 -1.4118 -1.1123 -1.1088 -0.5232 -0.5183 -0.2704 -0.2679 0.8801 0.8855 1.0101 1.0132 1.5058 1.5088 11.2649 11.2652 11.6718 11.6747 13.2957 13.2983 14.4015 14.4082 k =-0.3620 0.3483 0.5662 ( 2845 PWs) bands (ev): -19.3469 -19.3462 -16.8858 -16.8795 -16.3130 -16.3118 -16.2782 -16.2726 -6.1779 -6.1758 -5.5251 -5.5192 -3.8479 -3.8438 -3.7554 -3.7523 -1.7608 -1.7581 -1.4022 -1.3977 -1.1278 -1.1250 -0.5109 -0.5058 -0.2803 -0.2784 0.8845 0.8891 0.9974 0.9998 1.5165 1.5192 11.2620 11.2623 11.6683 11.6711 13.2824 13.2850 14.4497 14.4563 k =-0.3697 0.3557 0.5556 ( 2845 PWs) bands (ev): -19.3471 -19.3464 -16.8845 -16.8782 -16.3133 -16.3121 -16.2788 -16.2734 -6.1832 -6.1811 -5.5191 -5.5133 -3.8459 -3.8424 -3.7583 -3.7550 -1.7614 -1.7589 -1.3901 -1.3872 -1.1384 -1.1365 -0.5042 -0.4989 -0.2859 -0.2847 0.8864 0.8907 0.9893 0.9916 1.5241 1.5266 11.2598 11.2601 11.6655 11.6683 13.2737 13.2762 14.4920 14.4982 k =-0.3773 0.3631 0.5449 ( 2840 PWs) bands (ev): -19.3472 -19.3465 -16.8838 -16.8774 -16.3134 -16.3123 -16.2791 -16.2739 -6.1863 -6.1842 -5.5156 -5.5099 -3.8436 -3.8407 -3.7611 -3.7576 -1.7615 -1.7591 -1.3830 -1.3820 -1.1428 -1.1417 -0.5044 -0.4989 -0.2863 -0.2859 0.8843 0.8892 0.9866 0.9903 1.5285 1.5308 11.2583 11.2586 11.6636 11.6664 13.2694 13.2718 14.5284 14.5341 k =-0.3850 0.3705 0.5343 ( 2842 PWs) bands (ev): -19.3473 -19.3465 -16.8835 -16.8772 -16.3133 -16.3124 -16.2793 -16.2742 -6.1871 -6.1851 -5.5148 -5.5090 -3.8409 -3.8387 -3.7636 -3.7600 -1.7612 -1.7589 -1.3831 -1.3820 -1.1403 -1.1391 -0.5114 -0.5056 -0.2819 -0.2814 0.8785 0.8845 0.9900 0.9952 1.5297 1.5318 11.2575 11.2579 11.6626 11.6654 13.2696 13.2720 14.5594 14.5644 k =-0.3850 0.3705 0.5343 ( 2842 PWs) bands (ev): -19.3473 -19.3465 -16.8835 -16.8772 -16.3133 -16.3124 -16.2793 -16.2742 -6.1871 -6.1851 -5.5148 -5.5090 -3.8409 -3.8387 -3.7636 -3.7600 -1.7612 -1.7589 -1.3831 -1.3820 -1.1403 -1.1391 -0.5114 -0.5056 -0.2819 -0.2814 0.8785 0.8845 0.9900 0.9952 1.5297 1.5318 11.2575 11.2579 11.6626 11.6654 13.2696 13.2720 14.5594 14.5644 k =-0.3773 0.3631 0.5236 ( 2838 PWs) bands (ev): -19.3497 -19.3490 -16.8837 -16.8773 -16.3124 -16.3114 -16.2745 -16.2692 -6.2200 -6.2181 -5.4840 -5.4784 -3.8552 -3.8529 -3.7686 -3.7648 -1.7743 -1.7722 -1.3627 -1.3615 -1.1597 -1.1584 -0.4785 -0.4723 -0.2757 -0.2749 0.8922 0.9003 0.9601 0.9675 1.5506 1.5528 11.2519 11.2523 11.6516 11.6544 13.2045 13.2069 14.5426 14.5469 k =-0.3696 0.3556 0.5129 ( 2840 PWs) bands (ev): -19.3526 -19.3518 -16.8834 -16.8768 -16.3114 -16.3105 -16.2695 -16.2640 -6.2552 -6.2535 -5.4515 -5.4459 -3.8703 -3.8678 -3.7741 -3.7701 -1.7856 -1.7836 -1.3418 -1.3403 -1.1787 -1.1773 -0.4481 -0.4414 -0.2702 -0.2689 0.8915 0.8997 0.9500 0.9576 1.5720 1.5742 11.2413 11.2416 11.6379 11.6408 13.1502 13.1526 14.5252 14.5289 k =-0.3619 0.3482 0.5022 ( 2840 PWs) bands (ev): -19.3558 -19.3550 -16.8824 -16.8757 -16.3103 -16.3095 -16.2644 -16.2588 -6.2927 -6.2912 -5.4176 -5.4120 -3.8860 -3.8834 -3.7800 -3.7759 -1.7948 -1.7930 -1.3205 -1.3186 -1.1973 -1.1956 -0.4209 -0.4137 -0.2653 -0.2633 0.8718 0.8772 0.9662 0.9709 1.5937 1.5960 11.2239 11.2241 11.6227 11.6255 13.1072 13.1096 14.5076 14.5106 k =-0.3542 0.3408 0.4916 ( 2838 PWs) bands (ev): -19.3594 -19.3587 -16.8806 -16.8739 -16.3093 -16.3085 -16.2592 -16.2534 -6.3323 -6.3309 -5.3824 -5.3769 -3.9023 -3.8995 -3.7864 -3.7821 -1.8019 -1.8002 -1.2993 -1.2969 -1.2151 -1.2129 -0.3977 -0.3900 -0.2608 -0.2580 0.8472 0.8517 0.9905 0.9942 1.6158 1.6181 11.1980 11.1980 11.6077 11.6103 13.0758 13.0781 14.4899 14.4921 k =-0.3465 0.3334 0.4809 ( 2842 PWs) bands (ev): -19.3635 -19.3627 -16.8781 -16.8713 -16.3082 -16.3074 -16.2538 -16.2480 -6.3737 -6.3724 -5.3463 -5.3408 -3.9191 -3.9163 -3.7934 -3.7890 -1.8066 -1.8050 -1.2797 -1.2761 -1.2311 -1.2277 -0.3790 -0.3707 -0.2567 -0.2530 0.8245 0.8287 1.0180 1.0214 1.6381 1.6404 11.1618 11.1620 11.5945 11.5969 13.0556 13.0579 14.4721 14.4735 k =-0.3388 0.3260 0.4702 ( 2846 PWs) bands (ev): -19.3680 -19.3672 -16.8748 -16.8680 -16.3071 -16.3064 -16.2484 -16.2425 -6.4169 -6.4158 -5.3095 -5.3041 -3.9365 -3.9335 -3.8009 -3.7964 -1.8089 -1.8074 -1.2690 -1.2641 -1.2377 -1.2326 -0.3653 -0.3564 -0.2532 -0.2485 0.8059 0.8102 1.0477 1.0510 1.6605 1.6628 11.1146 11.1151 11.5846 11.5866 13.0459 13.0483 14.4544 14.4550 k =-0.3311 0.3186 0.4595 ( 2850 PWs) bands (ev): -19.3730 -19.3722 -16.8705 -16.8638 -16.3060 -16.3052 -16.2429 -16.2370 -6.4618 -6.4607 -5.2723 -5.2670 -3.9544 -3.9513 -3.8089 -3.8043 -1.8086 -1.8072 -1.2761 -1.2734 -1.2223 -1.2190 -0.3564 -0.3470 -0.2507 -0.2450 0.7927 0.7971 1.0793 1.0825 1.6830 1.6853 11.0568 11.0575 11.5786 11.5804 13.0458 13.0482 14.4363 14.4370 k =-0.3234 0.3112 0.4488 ( 2838 PWs) bands (ev): -19.3784 -19.3776 -16.8654 -16.8586 -16.3048 -16.3041 -16.2374 -16.2315 -6.5081 -6.5070 -5.2349 -5.2296 -3.9727 -3.9695 -3.8176 -3.8129 -1.8055 -1.8042 -1.2897 -1.2882 -1.2008 -1.1981 -0.3521 -0.3421 -0.2497 -0.2433 0.7858 0.7902 1.1123 1.1156 1.7055 1.7079 10.9892 10.9901 11.5768 11.5783 13.0541 13.0564 14.4178 14.4196 k =-0.3157 0.3038 0.4381 ( 2836 PWs) bands (ev): -19.3843 -19.3835 -16.8592 -16.8526 -16.3036 -16.3029 -16.2319 -16.2260 -6.5557 -6.5548 -5.1975 -5.1924 -3.9914 -3.9880 -3.8269 -3.8222 -1.7997 -1.7984 -1.3044 -1.3033 -1.1784 -1.1757 -0.3518 -0.3414 -0.2509 -0.2438 0.7855 0.7899 1.1468 1.1500 1.7281 1.7304 10.9133 10.9143 11.5786 11.5799 13.0694 13.0718 14.3990 14.4019 k =-0.3080 0.2964 0.4274 ( 2844 PWs) bands (ev): -19.3907 -19.3899 -16.8521 -16.8455 -16.3024 -16.3017 -16.2263 -16.2204 -6.6046 -6.6037 -5.1605 -5.1554 -4.0104 -4.0069 -3.8369 -3.8322 -1.7911 -1.7898 -1.3189 -1.3181 -1.1559 -1.1532 -0.3553 -0.3445 -0.2543 -0.2468 0.7920 0.7963 1.1824 1.1856 1.7505 1.7528 10.8307 10.8317 11.5837 11.5847 13.0904 13.0928 14.3791 14.3835 k =-0.3003 0.2890 0.4167 ( 2840 PWs) bands (ev): -19.3975 -19.3968 -16.8440 -16.8375 -16.3012 -16.3005 -16.2207 -16.2149 -6.6546 -6.6537 -5.1239 -5.1189 -4.0298 -4.0261 -3.8476 -3.8429 -1.7795 -1.7782 -1.3329 -1.3322 -1.1336 -1.1308 -0.3621 -0.3512 -0.2596 -0.2520 0.8052 0.8094 1.2191 1.2223 1.7728 1.7751 10.7427 10.7438 11.5915 11.5924 13.1158 13.1182 14.3568 14.3628 k =-0.2926 0.2816 0.4061 ( 2844 PWs) bands (ev): -19.4048 -19.4041 -16.8348 -16.8284 -16.3000 -16.2993 -16.2151 -16.2094 -6.7056 -6.7048 -5.0880 -5.0831 -4.0493 -4.0456 -3.8590 -3.8543 -1.7650 -1.7636 -1.3462 -1.3457 -1.1119 -1.1088 -0.3723 -0.3613 -0.2662 -0.2589 0.8246 0.8287 1.2567 1.2600 1.7950 1.7972 10.6507 10.6518 11.6018 11.6025 13.1443 13.1467 14.3295 14.3369 k =-0.2849 0.2741 0.3954 ( 2844 PWs) bands (ev): -19.4126 -19.4119 -16.8246 -16.8183 -16.2987 -16.2981 -16.2095 -16.2039 -6.7575 -6.7567 -5.0529 -5.0481 -4.0691 -4.0652 -3.8711 -3.8664 -1.7475 -1.7460 -1.3589 -1.3585 -1.0908 -1.0876 -0.3855 -0.3747 -0.2735 -0.2666 0.8497 0.8536 1.2951 1.2984 1.8169 1.8192 10.5556 10.5567 11.6142 11.6148 13.1745 13.1771 14.2948 14.3025 k =-0.2772 0.2667 0.3847 ( 2836 PWs) bands (ev): -19.4208 -19.4202 -16.8134 -16.8073 -16.2975 -16.2969 -16.2040 -16.1985 -6.8102 -6.8093 -5.0187 -5.0140 -4.0889 -4.0849 -3.8840 -3.8793 -1.7270 -1.7255 -1.3708 -1.3704 -1.0708 -1.0674 -0.4015 -0.3910 -0.2808 -0.2746 0.8799 0.8836 1.3342 1.3375 1.8386 1.8409 10.4584 10.4595 11.6285 11.6290 13.2053 13.2080 14.2525 14.2597 k =-0.2695 0.2593 0.3740 ( 2838 PWs) bands (ev): -19.4295 -19.4289 -16.8011 -16.7952 -16.2962 -16.2956 -16.1985 -16.1931 -6.8635 -6.8627 -4.9857 -4.9811 -4.1089 -4.1048 -3.8977 -3.8930 -1.7038 -1.7021 -1.3819 -1.3813 -1.0519 -1.0484 -0.4195 -0.4095 -0.2879 -0.2825 0.9144 0.9179 1.3739 1.3772 1.8601 1.8623 10.3598 10.3608 11.6445 11.6451 13.2353 13.2380 14.2044 14.2109 k =-0.2618 0.2519 0.3633 ( 2842 PWs) bands (ev): -19.4385 -19.4379 -16.7879 -16.7821 -16.2950 -16.2944 -16.1931 -16.1878 -6.9173 -6.9165 -4.9539 -4.9494 -4.1289 -4.1247 -3.9121 -3.9075 -1.6779 -1.6760 -1.3920 -1.3913 -1.0347 -1.0309 -0.4388 -0.4292 -0.2946 -0.2900 0.9526 0.9559 1.4140 1.4173 1.8812 1.8834 10.2603 10.2613 11.6623 11.6627 13.2631 13.2659 14.1522 14.1579 k =-0.2541 0.2445 0.3526 ( 2846 PWs) bands (ev): -19.4479 -19.4474 -16.7737 -16.7681 -16.2937 -16.2932 -16.1877 -16.1825 -6.9716 -6.9709 -4.9235 -4.9191 -4.1489 -4.1445 -3.9272 -3.9227 -1.6496 -1.6474 -1.4010 -1.4000 -1.0193 -1.0153 -0.4584 -0.4493 -0.3010 -0.2971 0.9939 0.9970 1.4545 1.4578 1.9020 1.9042 10.1605 10.1614 11.6815 11.6820 13.2873 13.2903 14.0966 14.1016 k =-0.2464 0.2371 0.3419 ( 2852 PWs) bands (ev): -19.4577 -19.4572 -16.7586 -16.7532 -16.2925 -16.2919 -16.1824 -16.1774 -7.0262 -7.0255 -4.8943 -4.8901 -4.1689 -4.1644 -3.9431 -3.9386 -1.6194 -1.6168 -1.4085 -1.4071 -1.0061 -1.0020 -0.4774 -0.4687 -0.3070 -0.3039 1.0378 1.0407 1.4951 1.4985 1.9224 1.9246 10.0608 10.0617 11.7023 11.7027 13.3066 13.3097 14.0379 14.0422 k =-0.2387 0.2297 0.3313 ( 2848 PWs) bands (ev): -19.4678 -19.4673 -16.7426 -16.7374 -16.2912 -16.2907 -16.1771 -16.1723 -7.0810 -7.0804 -4.8666 -4.8625 -4.1887 -4.1841 -3.9597 -3.9552 -1.5880 -1.5850 -1.4139 -1.4120 -0.9956 -0.9914 -0.4949 -0.4866 -0.3127 -0.3102 1.0839 1.0866 1.5360 1.5394 1.9425 1.9446 9.9616 9.9624 11.7244 11.7249 13.3197 13.3229 13.9765 13.9800 k =-0.2310 0.2223 0.3206 ( 2844 PWs) bands (ev): -19.4781 -19.4776 -16.7258 -16.7208 -16.2900 -16.2895 -16.1720 -16.1673 -7.1359 -7.1353 -4.8404 -4.8364 -4.2084 -4.2036 -3.9769 -3.9725 -1.5571 -1.5534 -1.4159 -1.4133 -0.9880 -0.9837 -0.5100 -0.5021 -0.3182 -0.3162 1.1316 1.1343 1.5768 1.5803 1.9621 1.9643 9.8632 9.8640 11.7480 11.7485 13.3257 13.3290 13.9123 13.9153 k =-0.2233 0.2149 0.3099 ( 2848 PWs) bands (ev): -19.4886 -19.4882 -16.7083 -16.7035 -16.2888 -16.2883 -16.1669 -16.1624 -7.1908 -7.1902 -4.8156 -4.8117 -4.2278 -4.2230 -3.9948 -3.9904 -1.5296 -1.5251 -1.4117 -1.4083 -0.9836 -0.9793 -0.5221 -0.5146 -0.3235 -0.3220 1.1807 1.1833 1.6175 1.6211 1.9813 1.9834 9.7658 9.7666 11.7728 11.7734 13.3237 13.3272 13.8458 13.8482 k =-0.2156 0.2075 0.2992 ( 2846 PWs) bands (ev): -19.4994 -19.4990 -16.6900 -16.6854 -16.2876 -16.2871 -16.1620 -16.1577 -7.2456 -7.2450 -4.7922 -4.7885 -4.2470 -4.2421 -4.0132 -4.0089 -1.5096 -1.5048 -1.3967 -1.3931 -0.9826 -0.9783 -0.5308 -0.5238 -0.3286 -0.3275 1.2308 1.2335 1.6581 1.6618 2.0000 2.0021 9.6698 9.6705 11.7989 11.7996 13.3136 13.3173 13.7773 13.7794 k =-0.2079 0.2001 0.2885 ( 2844 PWs) bands (ev): -19.5103 -19.5099 -16.6712 -16.6668 -16.2864 -16.2859 -16.1572 -16.1530 -7.3001 -7.2996 -4.7703 -4.7667 -4.2659 -4.2609 -4.0321 -4.0278 -1.4990 -1.4947 -1.3693 -1.3661 -0.9848 -0.9806 -0.5359 -0.5293 -0.3335 -0.3328 1.2817 1.2844 1.6984 1.7022 2.0182 2.0204 9.5753 9.5759 11.8262 11.8269 13.2955 13.2996 13.7072 13.7092 k =-0.2002 0.1926 0.2778 ( 2840 PWs) bands (ev): -19.5213 -19.5209 -16.6518 -16.6476 -16.2852 -16.2848 -16.1524 -16.1485 -7.3542 -7.3537 -4.7497 -4.7463 -4.2845 -4.2794 -4.0514 -4.0472 -1.4953 -1.4917 -1.3327 -1.3302 -0.9900 -0.9859 -0.5375 -0.5313 -0.3382 -0.3379 1.3332 1.3359 1.7383 1.7422 2.0360 2.0381 9.4825 9.4830 11.8545 11.8553 13.2700 13.2747 13.6362 13.6383 k =-0.1925 0.1852 0.2671 ( 2836 PWs) bands (ev): -19.5323 -19.5320 -16.6319 -16.6279 -16.2841 -16.2837 -16.1478 -16.1441 -7.4078 -7.4073 -4.7305 -4.7273 -4.3027 -4.2975 -4.0711 -4.0669 -1.4953 -1.4923 -1.2910 -1.2891 -0.9974 -0.9935 -0.5358 -0.5301 -0.3428 -0.3426 1.3850 1.3878 1.7777 1.7818 2.0532 2.0553 9.3916 9.3921 11.8839 11.8847 13.2380 13.2433 13.5649 13.5673 k =-0.1848 0.1778 0.2565 ( 2840 PWs) bands (ev): -19.5433 -19.5431 -16.6116 -16.6079 -16.2830 -16.2826 -16.1434 -16.1398 -7.4608 -7.4604 -4.7126 -4.7096 -4.3204 -4.3152 -4.0911 -4.0868 -1.4970 -1.4944 -1.2469 -1.2455 -1.0064 -1.0025 -0.5313 -0.5260 -0.3474 -0.3470 1.4368 1.4399 1.8165 1.8208 2.0699 2.0720 9.3027 9.3032 11.9141 11.9150 13.2004 13.2064 13.4937 13.4967 k =-0.1771 0.1704 0.2458 ( 2840 PWs) bands (ev): -19.5543 -19.5541 -16.5911 -16.5876 -16.2819 -16.2815 -16.1390 -16.1357 -7.5130 -7.5126 -4.6960 -4.6931 -4.3377 -4.3324 -4.1112 -4.1069 -1.4993 -1.4972 -1.2025 -1.2013 -1.0156 -1.0115 -0.5245 -0.5197 -0.3519 -0.3511 1.4886 1.4919 1.8546 1.8591 2.0860 2.0881 9.2162 9.2166 11.9451 11.9461 13.1580 13.1649 13.4234 13.4272 k =-0.1694 0.1630 0.2351 ( 2842 PWs) bands (ev): -19.5653 -19.5651 -16.5704 -16.5671 -16.2808 -16.2805 -16.1349 -16.1317 -7.5643 -7.5639 -4.6805 -4.6778 -4.3545 -4.3491 -4.1314 -4.1271 -1.5020 -1.5001 -1.1608 -1.1593 -1.0224 -1.0179 -0.5160 -0.5115 -0.3561 -0.3550 1.5402 1.5437 1.8919 1.8966 2.1016 2.1037 9.1320 9.1324 11.9768 11.9778 13.1118 13.1198 13.3543 13.3591 k =-0.1617 0.1556 0.2244 ( 2842 PWs) bands (ev): -19.5760 -19.5759 -16.5496 -16.5466 -16.2798 -16.2794 -16.1308 -16.1279 -7.6146 -7.6143 -4.6662 -4.6636 -4.3707 -4.3653 -4.1515 -4.1472 -1.5047 -1.5030 -1.1278 -1.1256 -1.0207 -1.0157 -0.5062 -0.5019 -0.3602 -0.3587 1.5913 1.5950 1.9283 1.9333 2.1165 2.1187 9.0503 9.0507 12.0090 12.0101 13.0628 13.0719 13.2869 13.2929 k =-0.1540 0.1482 0.2137 ( 2838 PWs) bands (ev): -19.5867 -19.5865 -16.5289 -16.5260 -16.2788 -16.2785 -16.1270 -16.1242 -7.6637 -7.6634 -4.6529 -4.6505 -4.3863 -4.3809 -4.1716 -4.1672 -1.5072 -1.5057 -1.1119 -1.1098 -1.0012 -0.9965 -0.4955 -0.4913 -0.3641 -0.3622 1.6418 1.6459 1.9638 1.9690 2.1309 2.1331 8.9714 8.9717 12.0415 12.0427 13.0116 13.0219 13.2216 13.2288 k =-0.1463 0.1408 0.2030 ( 2840 PWs) bands (ev): -19.5971 -19.5969 -16.5082 -16.5056 -16.2779 -16.2775 -16.1232 -16.1207 -7.7115 -7.7113 -4.6407 -4.6383 -4.4014 -4.3959 -4.1914 -4.1870 -1.5096 -1.5082 -1.1123 -1.1108 -0.9651 -0.9612 -0.4842 -0.4801 -0.3677 -0.3654 1.6916 1.6960 1.9981 2.0035 2.1447 2.1469 8.8952 8.8955 12.0742 12.0755 12.9592 12.9706 13.1585 13.1669 k =-0.1386 0.1334 0.1923 ( 2836 PWs) bands (ev): -19.6072 -19.6071 -16.4878 -16.4854 -16.2770 -16.2766 -16.1197 -16.1174 -7.7579 -7.7577 -4.6294 -4.6272 -4.4157 -4.4103 -4.2109 -4.2065 -1.5117 -1.5105 -1.1204 -1.1194 -0.9216 -0.9183 -0.4727 -0.4685 -0.3712 -0.3684 1.7405 1.7451 2.0312 2.0370 2.1578 2.1601 8.8220 8.8222 12.1069 12.1083 12.9063 12.9187 13.0978 13.1073 k =-0.1309 0.1260 0.1817 ( 2840 PWs) bands (ev): -19.6170 -19.6169 -16.4677 -16.4655 -16.2761 -16.2758 -16.1163 -16.1142 -7.8028 -7.8026 -4.6190 -4.6169 -4.4294 -4.4240 -4.2299 -4.2256 -1.5137 -1.5125 -1.1315 -1.1307 -0.8758 -0.8729 -0.4613 -0.4567 -0.3744 -0.3710 1.7883 1.7932 2.0629 2.0691 2.1703 2.1728 8.7518 8.7520 12.1394 12.1409 12.8537 12.8670 13.0395 13.0499 k =-0.1232 0.1185 0.1710 ( 2836 PWs) bands (ev): -19.6265 -19.6264 -16.4480 -16.4461 -16.2752 -16.2749 -16.1131 -16.1113 -7.8459 -7.8458 -4.6094 -4.6075 -4.4423 -4.4370 -4.2485 -4.2441 -1.5154 -1.5143 -1.1434 -1.1428 -0.8298 -0.8271 -0.4500 -0.4451 -0.3775 -0.3733 1.8348 1.8401 2.0933 2.0998 2.1821 2.1848 8.6849 8.6850 12.1715 12.1732 12.8020 12.8160 12.9835 12.9948 k =-0.1155 0.1111 0.1603 ( 2832 PWs) bands (ev): -19.6356 -19.6355 -16.4289 -16.4272 -16.2744 -16.2742 -16.1101 -16.1084 -7.8873 -7.8871 -4.6007 -4.5989 -4.4545 -4.4493 -4.2664 -4.2621 -1.5169 -1.5159 -1.1555 -1.1549 -0.7844 -0.7819 -0.4393 -0.4336 -0.3803 -0.3751 1.8799 1.8855 2.1221 2.1291 2.1933 2.1962 8.6212 8.6214 12.2029 12.2048 12.7520 12.7666 12.9300 12.9419 k =-0.1078 0.1037 0.1496 ( 2840 PWs) bands (ev): -19.6443 -19.6442 -16.4104 -16.4089 -16.2737 -16.2734 -16.1073 -16.1058 -7.9266 -7.9265 -4.5927 -4.5910 -4.4660 -4.4609 -4.2837 -4.2794 -1.5181 -1.5173 -1.1673 -1.1668 -0.7403 -0.7380 -0.4293 -0.4225 -0.3829 -0.3764 1.9234 1.9294 2.1491 2.1566 2.2039 2.2072 8.5610 8.5611 12.2336 12.2357 12.7041 12.7191 12.8787 12.8912 k =-0.1001 0.0963 0.1389 ( 2838 PWs) bands (ev): -19.6525 -19.6525 -16.3927 -16.3914 -16.2729 -16.2727 -16.1047 -16.1034 -7.9639 -7.9638 -4.5854 -4.5838 -4.4766 -4.4717 -4.3002 -4.2959 -1.5192 -1.5184 -1.1786 -1.1781 -0.6979 -0.6956 -0.4204 -0.4119 -0.3852 -0.3769 1.9652 1.9715 2.1742 2.1825 2.2137 2.2178 8.5043 8.5044 12.2632 12.2655 12.6588 12.6740 12.8299 12.8428 k =-0.0924 0.0889 0.1282 ( 2834 PWs) bands (ev): -19.6603 -19.6603 -16.3759 -16.3747 -16.2723 -16.2720 -16.1022 -16.1011 -7.9990 -7.9989 -4.5789 -4.5773 -4.4864 -4.4817 -4.3158 -4.3116 -1.5201 -1.5194 -1.1891 -1.1887 -0.6575 -0.6553 -0.4130 -0.4021 -0.3869 -0.3762 2.0051 2.0117 2.1969 2.2064 2.2229 2.2284 8.4513 8.4514 12.2915 12.2941 12.6164 12.6318 12.7834 12.7966 k =-0.0847 0.0815 0.1175 ( 2830 PWs) bands (ev): -19.6675 -19.6675 -16.3599 -16.3590 -16.2716 -16.2714 -16.1000 -16.0991 -8.0318 -8.0317 -4.5730 -4.5715 -4.4954 -4.4909 -4.3304 -4.3264 -1.5209 -1.5202 -1.1990 -1.1986 -0.6195 -0.6173 -0.4075 -0.3948 -0.3866 -0.3740 2.0428 2.0498 2.2163 2.2278 2.2318 2.2400 8.4020 8.4021 12.3183 12.3213 12.5774 12.5928 12.7395 12.7529 k =-0.0770 0.0741 0.1069 ( 2822 PWs) bands (ev): -19.6742 -19.6742 -16.3451 -16.3443 -16.2710 -16.2708 -16.0980 -16.0972 -8.0621 -8.0620 -4.5677 -4.5663 -4.5035 -4.4994 -4.3440 -4.3402 -1.5215 -1.5209 -1.2080 -1.2076 -0.5840 -0.5818 -0.4040 -0.3935 -0.3808 -0.3701 2.0784 2.0856 2.2312 2.2389 2.2478 2.2541 8.3567 8.3567 12.3433 12.3468 12.5420 12.5572 12.6982 12.7116 k =-0.0693 0.0667 0.0962 ( 2824 PWs) bands (ev): -19.6804 -19.6804 -16.3313 -16.3307 -16.2704 -16.2702 -16.0961 -16.0955 -8.0899 -8.0898 -4.5631 -4.5618 -4.5108 -4.5070 -4.3566 -4.3529 -1.5220 -1.5215 -1.2162 -1.2159 -0.5514 -0.5492 -0.4022 -0.3945 -0.3731 -0.3652 2.1115 2.1190 2.2416 2.2461 2.2645 2.2701 8.3153 8.3153 12.3662 12.3706 12.5103 12.5253 12.6597 12.6730 k =-0.0616 0.0593 0.0855 ( 2828 PWs) bands (ev): -19.6860 -19.6859 -16.3188 -16.3183 -16.2698 -16.2697 -16.0945 -16.0940 -8.1150 -8.1150 -4.5592 -4.5578 -4.5171 -4.5137 -4.3679 -4.3646 -1.5224 -1.5220 -1.2235 -1.2232 -0.5217 -0.5196 -0.4013 -0.3956 -0.3658 -0.3599 2.1420 2.1497 2.2495 2.2525 2.2796 2.2855 8.2780 8.2780 12.3864 12.3922 12.4828 12.4973 12.6242 12.6371 k =-0.0539 0.0519 0.0748 ( 2826 PWs) bands (ev): -19.6909 -19.6909 -16.3077 -16.3073 -16.2693 -16.2691 -16.0931 -16.0927 -8.1374 -8.1374 -4.5559 -4.5545 -4.5224 -4.5196 -4.3781 -4.3750 -1.5227 -1.5223 -1.2300 -1.2298 -0.4953 -0.4933 -0.4008 -0.3966 -0.3591 -0.3545 2.1698 2.1777 2.2559 2.2582 2.2929 2.2991 8.2448 8.2448 12.4029 12.4117 12.4599 12.4741 12.5919 12.6043 k =-0.0462 0.0445 0.0641 ( 2826 PWs) bands (ev): -19.6952 -19.6952 -16.2980 -16.2977 -16.2687 -16.2686 -16.0919 -16.0915 -8.1570 -8.1570 -4.5533 -4.5519 -4.5268 -4.5246 -4.3870 -4.3843 -1.5229 -1.5226 -1.2356 -1.2354 -0.4724 -0.4704 -0.4004 -0.3973 -0.3532 -0.3496 2.1947 2.2026 2.2613 2.2633 2.3043 2.3105 8.2159 8.2159 12.4121 12.4284 12.4423 12.4583 12.5631 12.5748 k =-0.0385 0.0370 0.0534 ( 2828 PWs) bands (ev): -19.6989 -19.6989 -16.2898 -16.2896 -16.2680 -16.2679 -16.0908 -16.0906 -8.1737 -8.1737 -4.5514 -4.5499 -4.5301 -4.5285 -4.3946 -4.3922 -1.5231 -1.5228 -1.2404 -1.2402 -0.4532 -0.4512 -0.3997 -0.3976 -0.3480 -0.3452 2.2165 2.2243 2.2658 2.2677 2.3136 2.3197 8.1913 8.1913 12.4094 12.4266 12.4443 12.4560 12.5382 12.5487 k =-0.0308 0.0296 0.0427 ( 2838 PWs) bands (ev): -19.7020 -19.7020 -16.2833 -16.2832 -16.2671 -16.2671 -16.0900 -16.0898 -8.1875 -8.1875 -4.5503 -4.5487 -4.5323 -4.5314 -4.4008 -4.3988 -1.5233 -1.5230 -1.2442 -1.2441 -0.4380 -0.4362 -0.3985 -0.3972 -0.3438 -0.3416 2.2349 2.2424 2.2697 2.2715 2.3209 2.3267 8.1711 8.1711 12.4010 12.4141 12.4560 12.4622 12.5175 12.5264 k =-0.0231 0.0222 0.0321 ( 2838 PWs) bands (ev): -19.7044 -19.7044 -16.2787 -16.2786 -16.2660 -16.2660 -16.0893 -16.0892 -8.1983 -8.1983 -4.5498 -4.5483 -4.5336 -4.5332 -4.4056 -4.4041 -1.5233 -1.5232 -1.2472 -1.2471 -0.4271 -0.4256 -0.3965 -0.3958 -0.3403 -0.3387 2.2496 2.2562 2.2733 2.2750 2.3264 2.3314 8.1553 8.1553 12.3935 12.4036 12.4649 12.4692 12.5019 12.5083 k =-0.0154 0.0148 0.0214 ( 2844 PWs) bands (ev): -19.7061 -19.7061 -16.2758 -16.2757 -16.2648 -16.2648 -16.0889 -16.0888 -8.2060 -8.2060 -4.5496 -4.5485 -4.5343 -4.5342 -4.4089 -4.4079 -1.5234 -1.5233 -1.2494 -1.2493 -0.4204 -0.4193 -0.3939 -0.3937 -0.3378 -0.3367 2.2601 2.2649 2.2771 2.2781 2.3304 2.3342 8.1440 8.1440 12.3886 12.3957 12.4702 12.4741 12.4920 12.4952 k =-0.0077 0.0074 0.0107 ( 2844 PWs) bands (ev): -19.7071 -19.7071 -16.2743 -16.2743 -16.2638 -16.2637 -16.0886 -16.0886 -8.2106 -8.2106 -4.5495 -4.5489 -4.5346 -4.5345 -4.4109 -4.4104 -1.5234 -1.5233 -1.2507 -1.2506 -0.4169 -0.4164 -0.3917 -0.3916 -0.3361 -0.3355 2.2662 2.2685 2.2807 2.2809 2.3331 2.3351 8.1372 8.1372 12.3865 12.3901 12.4720 12.4751 12.4880 12.4885 k = 0.0000 0.0000 0.0000 ( 2845 PWs) bands (ev): -19.7074 -19.7074 -16.2739 -16.2739 -16.2633 -16.2633 -16.0885 -16.0885 -8.2122 -8.2122 -4.5493 -4.5493 -4.5346 -4.5346 -4.4113 -4.4113 -1.5234 -1.5234 -1.2511 -1.2511 -0.4157 -0.4157 -0.3908 -0.3908 -0.3354 -0.3354 2.2688 2.2688 2.2821 2.2821 2.3347 2.3347 8.1349 8.1349 12.3871 12.3871 12.4732 12.4732 12.4873 12.4873 k = 0.0000 0.0000 0.0000 ( 2845 PWs) bands (ev): -19.7074 -19.7074 -16.2739 -16.2739 -16.2633 -16.2633 -16.0885 -16.0885 -8.2122 -8.2122 -4.5493 -4.5493 -4.5346 -4.5346 -4.4113 -4.4113 -1.5234 -1.5234 -1.2511 -1.2511 -0.4157 -0.4157 -0.3908 -0.3908 -0.3354 -0.3354 2.2688 2.2688 2.2821 2.2821 2.3347 2.3347 8.1349 8.1349 12.3871 12.3871 12.4732 12.4732 12.4873 12.4873 k = 0.0104 0.0108 0.0000 ( 2849 PWs) bands (ev): -19.7071 -19.7071 -16.2740 -16.2740 -16.2634 -16.2634 -16.0893 -16.0893 -8.2107 -8.2107 -4.5486 -4.5486 -4.5340 -4.5340 -4.4118 -4.4118 -1.5226 -1.5226 -1.2514 -1.2514 -0.4161 -0.4161 -0.3911 -0.3911 -0.3366 -0.3366 2.2676 2.2676 2.2809 2.2809 2.3334 2.3334 8.1371 8.1371 12.3868 12.3868 12.4750 12.4750 12.4892 12.4892 k = 0.0208 0.0217 0.0000 ( 2849 PWs) bands (ev): -19.7061 -19.7061 -16.2741 -16.2741 -16.2636 -16.2636 -16.0917 -16.0917 -8.2061 -8.2061 -4.5465 -4.5465 -4.5319 -4.5319 -4.4134 -4.4134 -1.5204 -1.5204 -1.2525 -1.2525 -0.4171 -0.4171 -0.3920 -0.3920 -0.3403 -0.3403 2.2642 2.2642 2.2775 2.2775 2.3297 2.3297 8.1438 8.1438 12.3862 12.3862 12.4806 12.4806 12.4949 12.4949 k = 0.0312 0.0325 0.0000 ( 2849 PWs) bands (ev): -19.7045 -19.7045 -16.2744 -16.2744 -16.2639 -16.2639 -16.0958 -16.0958 -8.1986 -8.1986 -4.5431 -4.5431 -4.5285 -4.5285 -4.4159 -4.4159 -1.5168 -1.5168 -1.2542 -1.2542 -0.4189 -0.4189 -0.3935 -0.3935 -0.3464 -0.3464 2.2584 2.2584 2.2718 2.2718 2.3236 2.3236 8.1550 8.1550 12.3851 12.3851 12.4899 12.4899 12.5044 12.5044 k = 0.0417 0.0433 0.0000 ( 2845 PWs) bands (ev): -19.7022 -19.7022 -16.2748 -16.2748 -16.2643 -16.2643 -16.1014 -16.1014 -8.1881 -8.1881 -4.5383 -4.5383 -4.5237 -4.5237 -4.4194 -4.4194 -1.5117 -1.5117 -1.2566 -1.2566 -0.4213 -0.4213 -0.3957 -0.3957 -0.3549 -0.3549 2.2504 2.2504 2.2638 2.2638 2.3150 2.3150 8.1706 8.1706 12.3835 12.3835 12.5030 12.5030 12.5176 12.5176 k = 0.0521 0.0541 0.0000 ( 2825 PWs) bands (ev): -19.6992 -19.6992 -16.2752 -16.2752 -16.2647 -16.2647 -16.1085 -16.1085 -8.1746 -8.1746 -4.5322 -4.5322 -4.5175 -4.5175 -4.4240 -4.4240 -1.5050 -1.5050 -1.2596 -1.2596 -0.4246 -0.4246 -0.3985 -0.3985 -0.3656 -0.3656 2.2402 2.2402 2.2536 2.2536 2.3040 2.3040 8.1905 8.1905 12.3812 12.3812 12.5198 12.5198 12.5346 12.5346 k = 0.0625 0.0650 0.0000 ( 2825 PWs) bands (ev): -19.6956 -19.6956 -16.2758 -16.2758 -16.2654 -16.2654 -16.1172 -16.1172 -8.1583 -8.1583 -4.5248 -4.5248 -4.5101 -4.5101 -4.4295 -4.4295 -1.4970 -1.4970 -1.2633 -1.2633 -0.4289 -0.4289 -0.4019 -0.4019 -0.3783 -0.3783 2.2278 2.2278 2.2413 2.2413 2.2907 2.2907 8.2149 8.2149 12.3783 12.3783 12.5403 12.5403 12.5553 12.5553 k = 0.0729 0.0758 0.0000 ( 2825 PWs) bands (ev): -19.6914 -19.6914 -16.2765 -16.2765 -16.2661 -16.2661 -16.1274 -16.1274 -8.1390 -8.1390 -4.5161 -4.5161 -4.5013 -4.5013 -4.4360 -4.4360 -1.4875 -1.4875 -1.2677 -1.2677 -0.4345 -0.4345 -0.4060 -0.4060 -0.3927 -0.3927 2.2134 2.2134 2.2270 2.2270 2.2749 2.2749 8.2435 8.2435 12.3746 12.3746 12.5646 12.5646 12.5797 12.5797 k = 0.0833 0.0866 0.0000 ( 2821 PWs) bands (ev): -19.6865 -19.6865 -16.2773 -16.2773 -16.2669 -16.2669 -16.1390 -16.1390 -8.1169 -8.1169 -4.5062 -4.5062 -4.4912 -4.4912 -4.4434 -4.4434 -1.4766 -1.4766 -1.2727 -1.2727 -0.4420 -0.4420 -0.4107 -0.4107 -0.4080 -0.4080 2.1969 2.1969 2.2106 2.2106 2.2569 2.2569 8.2763 8.2763 12.3702 12.3702 12.5924 12.5924 12.6076 12.6076 k = 0.0938 0.0974 0.0000 ( 2813 PWs) bands (ev): -19.6810 -19.6810 -16.2782 -16.2782 -16.2678 -16.2678 -16.1520 -16.1520 -8.0920 -8.0920 -4.4955 -4.4955 -4.4798 -4.4798 -4.4515 -4.4515 -1.4642 -1.4642 -1.2783 -1.2783 -0.4532 -0.4532 -0.4225 -0.4225 -0.4161 -0.4161 2.1786 2.1786 2.1923 2.1923 2.2365 2.2365 8.3133 8.3133 12.3649 12.3649 12.6239 12.6239 12.6391 12.6391 k = 0.1042 0.1083 0.0000 ( 2821 PWs) bands (ev): -19.6750 -19.6750 -16.2792 -16.2792 -16.2688 -16.2688 -16.1664 -16.1664 -8.0644 -8.0644 -4.4848 -4.4848 -4.4672 -4.4672 -4.4593 -4.4593 -1.4505 -1.4505 -1.2845 -1.2845 -0.4696 -0.4696 -0.4346 -0.4346 -0.4221 -0.4221 2.1584 2.1584 2.1723 2.1723 2.2140 2.2140 8.3544 8.3544 12.3587 12.3587 12.6588 12.6588 12.6741 12.6741 k = 0.1146 0.1191 0.0000 ( 2829 PWs) bands (ev): -19.6684 -19.6684 -16.2803 -16.2803 -16.2699 -16.2699 -16.1820 -16.1820 -8.0341 -8.0341 -4.4809 -4.4809 -4.4602 -4.4602 -4.4534 -4.4534 -1.4353 -1.4353 -1.2912 -1.2912 -0.4907 -0.4907 -0.4445 -0.4445 -0.4289 -0.4289 2.1365 2.1365 2.1505 2.1505 2.1893 2.1893 8.3995 8.3995 12.3515 12.3515 12.6972 12.6972 12.7124 12.7124 k = 0.1250 0.1299 0.0000 ( 2829 PWs) bands (ev): -19.6611 -19.6611 -16.2815 -16.2815 -16.2711 -16.2711 -16.1988 -16.1988 -8.0012 -8.0012 -4.4891 -4.4891 -4.4490 -4.4490 -4.4383 -4.4383 -1.4188 -1.4188 -1.2985 -1.2985 -0.5152 -0.5152 -0.4535 -0.4535 -0.4363 -0.4363 2.1131 2.1131 2.1272 2.1272 2.1625 2.1625 8.4485 8.4485 12.3433 12.3433 12.7388 12.7388 12.7541 12.7541 k = 0.1354 0.1407 0.0000 ( 2821 PWs) bands (ev): -19.6534 -19.6534 -16.2828 -16.2828 -16.2724 -16.2724 -16.2166 -16.2166 -7.9658 -7.9658 -4.5012 -4.5012 -4.4337 -4.4337 -4.4221 -4.4221 -1.4009 -1.4009 -1.3063 -1.3063 -0.5421 -0.5421 -0.4625 -0.4625 -0.4444 -0.4444 2.0882 2.0882 2.1025 2.1025 2.1337 2.1337 8.5013 8.5013 12.3341 12.3341 12.7838 12.7838 12.7990 12.7990 k = 0.1458 0.1516 0.0000 ( 2805 PWs) bands (ev): -19.6451 -19.6451 -16.2843 -16.2843 -16.2737 -16.2737 -16.2355 -16.2355 -7.9280 -7.9280 -4.5150 -4.5150 -4.4166 -4.4166 -4.4048 -4.4048 -1.3817 -1.3817 -1.3146 -1.3146 -0.5709 -0.5709 -0.4718 -0.4718 -0.4532 -0.4532 2.0619 2.0619 2.0765 2.0765 2.1031 2.1031 8.5579 8.5579 12.3239 12.3239 12.8319 12.8319 12.8470 12.8470 k = 0.1562 0.1624 0.0000 ( 2821 PWs) bands (ev): -19.6363 -19.6363 -16.2861 -16.2861 -16.2751 -16.2751 -16.2550 -16.2550 -7.8878 -7.8878 -4.5303 -4.5303 -4.3983 -4.3983 -4.3864 -4.3864 -1.3612 -1.3612 -1.3231 -1.3231 -0.6015 -0.6015 -0.4817 -0.4817 -0.4627 -0.4627 2.0343 2.0343 2.0493 2.0493 2.0705 2.0705 8.6179 8.6179 12.3126 12.3126 12.8829 12.8829 12.8980 12.8980 k = 0.1667 0.1732 0.0000 ( 2809 PWs) bands (ev): -19.6271 -19.6271 -16.2896 -16.2896 -16.2766 -16.2766 -16.2739 -16.2739 -7.8453 -7.8453 -4.5467 -4.5467 -4.3789 -4.3789 -4.3670 -4.3670 -1.3409 -1.3409 -1.3307 -1.3307 -0.6335 -0.6335 -0.4921 -0.4921 -0.4730 -0.4730 2.0057 2.0057 2.0211 2.0211 2.0363 2.0363 8.6815 8.6815 12.3003 12.3003 12.9370 12.9370 12.9520 12.9520 k = 0.1771 0.1840 0.0000 ( 2809 PWs) bands (ev): -19.6174 -19.6174 -16.3022 -16.3022 -16.2845 -16.2845 -16.2781 -16.2781 -7.8006 -7.8006 -4.5645 -4.5645 -4.3584 -4.3584 -4.3466 -4.3466 -1.3429 -1.3429 -1.3150 -1.3150 -0.6667 -0.6667 -0.5031 -0.5031 -0.4840 -0.4840 1.9758 1.9758 1.9920 1.9920 2.0007 2.0007 8.7484 8.7484 12.2871 12.2871 12.9938 12.9938 13.0087 13.0087 k = 0.1875 0.1949 0.0000 ( 2809 PWs) bands (ev): -19.6073 -19.6073 -16.3230 -16.3230 -16.2877 -16.2877 -16.2797 -16.2797 -7.7538 -7.7538 -4.5834 -4.5834 -4.3369 -4.3369 -4.3253 -4.3253 -1.3525 -1.3525 -1.2909 -1.2909 -0.7010 -0.7010 -0.5148 -0.5148 -0.4957 -0.4957 1.9444 1.9444 1.9622 1.9622 1.9643 1.9643 8.8184 8.8184 12.2729 12.2729 13.0532 13.0532 13.0681 13.0681 k = 0.1979 0.2057 0.0000 ( 2822 PWs) bands (ev): -19.5968 -19.5968 -16.3457 -16.3457 -16.2897 -16.2897 -16.2813 -16.2813 -7.7050 -7.7050 -4.6036 -4.6036 -4.3146 -4.3146 -4.3031 -4.3031 -1.3626 -1.3626 -1.2653 -1.2653 -0.7362 -0.7362 -0.5272 -0.5272 -0.5082 -0.5082 1.9107 1.9107 1.9279 1.9279 1.9319 1.9319 8.8916 8.8916 12.2580 12.2580 13.1151 13.1151 13.1299 13.1299 k = 0.2083 0.2165 0.0000 ( 2822 PWs) bands (ev): -19.5859 -19.5859 -16.3692 -16.3692 -16.2914 -16.2914 -16.2829 -16.2829 -7.6543 -7.6543 -4.6251 -4.6251 -4.2914 -4.2914 -4.2801 -4.2801 -1.3731 -1.3731 -1.2385 -1.2385 -0.7721 -0.7721 -0.5403 -0.5403 -0.5214 -0.5214 1.8734 1.8734 1.8933 1.8933 1.9011 1.9011 8.9676 8.9676 12.2424 12.2424 13.1795 13.1795 13.1941 13.1941 k = 0.2188 0.2273 0.0000 ( 2822 PWs) bands (ev): -19.5748 -19.5748 -16.3932 -16.3932 -16.2931 -16.2931 -16.2846 -16.2846 -7.6018 -7.6018 -4.6479 -4.6479 -4.2675 -4.2675 -4.2564 -4.2564 -1.3837 -1.3837 -1.2106 -1.2106 -0.8085 -0.8085 -0.5540 -0.5540 -0.5352 -0.5352 1.8329 1.8329 1.8604 1.8604 1.8701 1.8701 9.0463 9.0463 12.2261 12.2261 13.2460 13.2460 13.2605 13.2605 k = 0.2292 0.2382 0.0000 ( 2822 PWs) bands (ev): -19.5633 -19.5633 -16.4177 -16.4177 -16.2948 -16.2948 -16.2863 -16.2863 -7.5476 -7.5476 -4.6721 -4.6721 -4.2430 -4.2430 -4.2321 -4.2321 -1.3945 -1.3945 -1.1816 -1.1816 -0.8453 -0.8453 -0.5684 -0.5684 -0.5498 -0.5498 1.7901 1.7901 1.8283 1.8283 1.8389 1.8389 9.1277 9.1277 12.2094 12.2094 13.3145 13.3145 13.3289 13.3289 k = 0.2396 0.2490 0.0000 ( 2810 PWs) bands (ev): -19.5516 -19.5516 -16.4424 -16.4424 -16.2964 -16.2964 -16.2880 -16.2880 -7.4918 -7.4918 -4.6975 -4.6975 -4.2178 -4.2178 -4.2071 -4.2071 -1.4055 -1.4055 -1.1516 -1.1516 -0.8822 -0.8822 -0.5835 -0.5835 -0.5651 -0.5651 1.7457 1.7457 1.7968 1.7968 1.8079 1.8079 9.2114 9.2114 12.1922 12.1922 13.3848 13.3848 13.3992 13.3992 k = 0.2500 0.2598 0.0000 ( 2818 PWs) bands (ev): -19.5397 -19.5397 -16.4673 -16.4673 -16.2981 -16.2981 -16.2898 -16.2898 -7.4344 -7.4344 -4.7244 -4.7244 -4.1921 -4.1921 -4.1817 -4.1817 -1.4165 -1.4165 -1.1208 -1.1208 -0.9189 -0.9189 -0.5991 -0.5991 -0.5810 -0.5810 1.7001 1.7001 1.7656 1.7656 1.7770 1.7770 9.2974 9.2974 12.1747 12.1747 13.4567 13.4567 13.4710 13.4710 k = 0.2604 0.2706 0.0000 ( 2826 PWs) bands (ev): -19.5277 -19.5277 -16.4923 -16.4923 -16.2997 -16.2997 -16.2915 -16.2915 -7.3757 -7.3757 -4.7527 -4.7527 -4.1660 -4.1660 -4.1558 -4.1558 -1.4276 -1.4276 -1.0897 -1.0897 -0.9550 -0.9550 -0.6154 -0.6154 -0.5976 -0.5976 1.6534 1.6534 1.7349 1.7349 1.7464 1.7464 9.3854 9.3854 12.1570 12.1570 13.5300 13.5300 13.5442 13.5442 k = 0.2708 0.2815 0.0000 ( 2818 PWs) bands (ev): -19.5155 -19.5155 -16.5172 -16.5172 -16.3013 -16.3013 -16.2932 -16.2932 -7.3156 -7.3156 -4.7823 -4.7823 -4.1396 -4.1396 -4.1297 -4.1297 -1.4386 -1.4386 -1.0604 -1.0604 -0.9881 -0.9881 -0.6322 -0.6322 -0.6147 -0.6147 1.6058 1.6058 1.7048 1.7048 1.7163 1.7163 9.4751 9.4751 12.1391 12.1391 13.6045 13.6045 13.6185 13.6185 k = 0.2812 0.2923 0.0000 ( 2826 PWs) bands (ev): -19.5033 -19.5033 -16.5421 -16.5421 -16.3029 -16.3029 -16.2949 -16.2949 -7.2544 -7.2544 -4.8135 -4.8135 -4.1129 -4.1129 -4.1033 -4.1033 -1.4495 -1.4495 -1.0491 -1.0491 -1.0020 -1.0020 -0.6494 -0.6494 -0.6323 -0.6323 1.5574 1.5574 1.6753 1.6753 1.6868 1.6868 9.5665 9.5665 12.1211 12.1211 13.6798 13.6798 13.6937 13.6937 k = 0.2917 0.3031 0.0000 ( 2834 PWs) bands (ev): -19.4911 -19.4911 -16.5666 -16.5666 -16.3045 -16.3045 -16.2966 -16.2966 -7.1921 -7.1921 -4.8461 -4.8461 -4.0862 -4.0862 -4.0769 -4.0769 -1.4602 -1.4602 -1.0745 -1.0745 -0.9779 -0.9779 -0.6671 -0.6671 -0.6503 -0.6503 1.5084 1.5084 1.6466 1.6466 1.6579 1.6579 9.6593 9.6593 12.1029 12.1029 13.7556 13.7556 13.7694 13.7694 k = 0.3021 0.3139 0.0000 ( 2842 PWs) bands (ev): -19.4790 -19.4790 -16.5908 -16.5908 -16.3061 -16.3061 -16.2983 -16.2983 -7.1288 -7.1288 -4.8802 -4.8802 -4.0595 -4.0595 -4.0504 -4.0504 -1.4708 -1.4708 -1.1077 -1.1077 -0.9445 -0.9445 -0.6851 -0.6851 -0.6687 -0.6687 1.4590 1.4590 1.6187 1.6187 1.6299 1.6299 9.7532 9.7532 12.0845 12.0845 13.8317 13.8317 13.8454 13.8454 k = 0.3125 0.3248 0.0000 ( 2842 PWs) bands (ev): -19.4669 -19.4669 -16.6146 -16.6146 -16.3076 -16.3076 -16.2999 -16.2999 -7.0647 -7.0647 -4.9158 -4.9158 -4.0328 -4.0328 -4.0241 -4.0241 -1.4811 -1.4811 -1.1416 -1.1416 -0.9092 -0.9092 -0.7034 -0.7034 -0.6874 -0.6874 1.4094 1.4094 1.5918 1.5918 1.6029 1.6029 9.8479 9.8479 12.0660 12.0660 13.9076 13.9076 13.9212 13.9212 k = 0.3229 0.3356 0.0000 ( 2850 PWs) bands (ev): -19.4551 -19.4551 -16.6378 -16.6378 -16.3090 -16.3090 -16.3014 -16.3014 -6.9998 -6.9998 -4.9530 -4.9530 -4.0065 -4.0065 -3.9981 -3.9981 -1.4911 -1.4911 -1.1749 -1.1749 -0.8729 -0.8729 -0.7218 -0.7218 -0.7062 -0.7062 1.3595 1.3595 1.5660 1.5660 1.5769 1.5769 9.9433 9.9433 12.0472 12.0472 13.9830 13.9830 13.9964 13.9964 k = 0.3333 0.3464 0.0000 ( 2854 PWs) bands (ev): -19.4434 -19.4434 -16.6604 -16.6604 -16.3104 -16.3104 -16.3030 -16.3030 -6.9343 -6.9343 -4.9917 -4.9917 -3.9805 -3.9805 -3.9724 -3.9724 -1.5007 -1.5007 -1.2074 -1.2074 -0.8360 -0.8360 -0.7403 -0.7403 -0.7251 -0.7251 1.3098 1.3098 1.5413 1.5413 1.5520 1.5520 10.0389 10.0389 12.0281 12.0281 14.0574 14.0574 14.0707 14.0707 k = 0.3438 0.3572 0.0000 ( 2854 PWs) bands (ev): -19.4320 -19.4320 -16.6822 -16.6822 -16.3118 -16.3118 -16.3044 -16.3044 -6.8683 -6.8683 -5.0318 -5.0318 -3.9550 -3.9550 -3.9472 -3.9472 -1.5099 -1.5099 -1.2388 -1.2388 -0.7987 -0.7987 -0.7587 -0.7587 -0.7440 -0.7440 1.2603 1.2603 1.5179 1.5179 1.5283 1.5283 10.1346 10.1346 12.0085 12.0085 14.1303 14.1303 14.1435 14.1435 k = 0.3542 0.3681 0.0000 ( 2854 PWs) bands (ev): -19.4210 -19.4210 -16.7032 -16.7032 -16.3131 -16.3131 -16.3058 -16.3058 -6.8020 -6.8020 -5.0735 -5.0735 -3.9302 -3.9302 -3.9227 -3.9227 -1.5186 -1.5186 -1.2690 -1.2690 -0.7770 -0.7770 -0.7628 -0.7628 -0.7611 -0.7611 1.2112 1.2112 1.4957 1.4957 1.5058 1.5058 10.2299 10.2299 11.9883 11.9883 14.2011 14.2011 14.2142 14.2142 k = 0.3646 0.3789 0.0000 ( 2850 PWs) bands (ev): -19.4104 -19.4104 -16.7232 -16.7232 -16.3143 -16.3143 -16.3072 -16.3072 -6.7353 -6.7353 -5.1166 -5.1166 -3.9062 -3.9062 -3.8990 -3.8990 -1.5267 -1.5267 -1.2978 -1.2978 -0.7948 -0.7948 -0.7809 -0.7809 -0.7239 -0.7239 1.1628 1.1628 1.4749 1.4749 1.4848 1.4848 10.3246 10.3246 11.9674 11.9674 14.2692 14.2692 14.2823 14.2823 k = 0.3750 0.3897 0.0000 ( 2850 PWs) bands (ev): -19.4003 -19.4003 -16.7422 -16.7422 -16.3155 -16.3155 -16.3084 -16.3084 -6.6686 -6.6686 -5.1612 -5.1612 -3.8831 -3.8831 -3.8763 -3.8763 -1.5343 -1.5343 -1.3252 -1.3252 -0.8122 -0.8122 -0.7988 -0.7988 -0.6868 -0.6868 1.1153 1.1153 1.4554 1.4554 1.4651 1.4651 10.4182 10.4182 11.9455 11.9455 14.3338 14.3338 14.3470 14.3470 k = 0.3854 0.4005 0.0000 ( 2850 PWs) bands (ev): -19.3907 -19.3907 -16.7601 -16.7601 -16.3165 -16.3165 -16.3096 -16.3096 -6.6020 -6.6020 -5.2071 -5.2071 -3.8612 -3.8612 -3.8547 -3.8547 -1.5411 -1.5411 -1.3509 -1.3509 -0.8289 -0.8289 -0.8160 -0.8160 -0.6502 -0.6502 1.0691 1.0691 1.4375 1.4375 1.4468 1.4468 10.5103 10.5103 11.9225 11.9225 14.3938 14.3938 14.4079 14.4079 k = 0.3958 0.4114 0.0000 ( 2842 PWs) bands (ev): -19.3817 -19.3817 -16.7767 -16.7767 -16.3175 -16.3175 -16.3107 -16.3107 -6.5355 -6.5355 -5.2543 -5.2543 -3.8405 -3.8405 -3.8343 -3.8343 -1.5473 -1.5473 -1.3750 -1.3750 -0.8449 -0.8449 -0.8324 -0.8324 -0.6145 -0.6145 1.0244 1.0244 1.4210 1.4210 1.4300 1.4300 10.6005 10.6005 11.8983 11.8983 14.4442 14.4442 14.4637 14.4638 k = 0.4062 0.4222 0.0000 ( 2846 PWs) bands (ev): -19.3733 -19.3733 -16.7921 -16.7921 -16.3185 -16.3185 -16.3117 -16.3117 -6.4695 -6.4695 -5.3027 -5.3027 -3.8212 -3.8212 -3.8153 -3.8153 -1.5527 -1.5527 -1.3973 -1.3973 -0.8600 -0.8600 -0.8478 -0.8478 -0.5799 -0.5799 0.9816 0.9816 1.4060 1.4060 1.4147 1.4147 10.6884 10.6884 11.8727 11.8727 14.4740 14.4740 14.5073 14.5073 k = 0.4167 0.4330 0.0000 ( 2838 PWs) bands (ev): -19.3656 -19.3656 -16.8060 -16.8060 -16.3193 -16.3193 -16.3126 -16.3126 -6.4042 -6.4042 -5.3520 -5.3520 -3.8035 -3.8035 -3.7978 -3.7978 -1.5573 -1.5573 -1.4179 -1.4179 -0.8739 -0.8739 -0.8622 -0.8622 -0.5469 -0.5469 0.9411 0.9411 1.3925 1.3925 1.4010 1.4010 10.7733 10.7733 11.8457 11.8457 14.4964 14.4964 14.5515 14.5515 k = 0.4271 0.4438 0.0000 ( 2838 PWs) bands (ev): -19.3588 -19.3588 -16.8185 -16.8185 -16.3200 -16.3200 -16.3134 -16.3134 -6.3398 -6.3398 -5.4021 -5.4021 -3.7874 -3.7874 -3.7821 -3.7821 -1.5612 -1.5612 -1.4365 -1.4365 -0.8867 -0.8867 -0.8753 -0.8753 -0.5158 -0.5158 0.9035 0.9035 1.3806 1.3806 1.3889 1.3889 10.8547 10.8547 11.8172 11.8172 14.5166 14.5166 14.5905 14.5905 k = 0.4375 0.4547 0.0000 ( 2838 PWs) bands (ev): -19.3527 -19.3527 -16.8295 -16.8295 -16.3207 -16.3207 -16.3141 -16.3141 -6.2769 -6.2769 -5.4525 -5.4525 -3.7732 -3.7732 -3.7681 -3.7681 -1.5641 -1.5641 -1.4531 -1.4531 -0.8980 -0.8980 -0.8870 -0.8870 -0.4873 -0.4873 0.8691 0.8691 1.3703 1.3703 1.3783 1.3783 10.9317 10.9317 11.7875 11.7875 14.5351 14.5351 14.6234 14.6234 k = 0.4479 0.4655 0.0000 ( 2834 PWs) bands (ev): -19.3475 -19.3475 -16.8389 -16.8389 -16.3212 -16.3212 -16.3147 -16.3147 -6.2160 -6.2160 -5.5028 -5.5028 -3.7610 -3.7610 -3.7561 -3.7561 -1.5663 -1.5663 -1.4677 -1.4677 -0.9079 -0.9079 -0.8971 -0.8971 -0.4617 -0.4617 0.8386 0.8386 1.3615 1.3615 1.3693 1.3693 11.0033 11.0033 11.7569 11.7569 14.5515 14.5515 14.6502 14.6502 k = 0.4583 0.4763 0.0000 ( 2834 PWs) bands (ev): -19.3431 -19.3431 -16.8467 -16.8467 -16.3217 -16.3217 -16.3152 -16.3152 -6.1582 -6.1582 -5.5518 -5.5518 -3.7508 -3.7508 -3.7461 -3.7461 -1.5678 -1.5678 -1.4800 -1.4800 -0.9161 -0.9161 -0.9056 -0.9056 -0.4397 -0.4397 0.8126 0.8126 1.3543 1.3543 1.3620 1.3620 11.0683 11.0683 11.7263 11.7263 14.5656 14.5656 14.6713 14.6713 k = 0.4688 0.4871 0.0000 ( 2830 PWs) bands (ev): -19.3397 -19.3397 -16.8527 -16.8527 -16.3220 -16.3220 -16.3156 -16.3156 -6.1052 -6.1052 -5.5980 -5.5980 -3.7427 -3.7427 -3.7382 -3.7382 -1.5686 -1.5686 -1.4900 -1.4900 -0.9226 -0.9226 -0.9123 -0.9123 -0.4218 -0.4218 0.7916 0.7916 1.3488 1.3488 1.3562 1.3562 11.1246 11.1246 11.6972 11.6972 14.5770 14.5770 14.6870 14.6870 k = 0.4792 0.4980 0.0000 ( 2850 PWs) bands (ev): -19.3373 -19.3373 -16.8571 -16.8571 -16.3223 -16.3223 -16.3159 -16.3159 -6.0601 -6.0601 -5.6383 -5.6383 -3.7370 -3.7370 -3.7325 -3.7325 -1.5690 -1.5690 -1.4974 -1.4974 -0.9273 -0.9273 -0.9171 -0.9171 -0.4087 -0.4087 0.7761 0.7761 1.3447 1.3447 1.3521 1.3521 11.1693 11.1693 11.6722 11.6722 14.5854 14.5854 14.6978 14.6978 k = 0.4896 0.5088 0.0000 ( 2850 PWs) bands (ev): -19.3358 -19.3358 -16.8597 -16.8597 -16.3225 -16.3225 -16.3161 -16.3161 -6.0281 -6.0281 -5.6673 -5.6673 -3.7335 -3.7335 -3.7291 -3.7291 -1.5691 -1.5691 -1.5020 -1.5020 -0.9302 -0.9302 -0.9201 -0.9201 -0.4006 -0.4006 0.7666 0.7666 1.3423 1.3423 1.3496 1.3496 11.1988 11.1988 11.6547 11.6547 14.5905 14.5905 14.7040 14.7040 k = 0.5000 0.5196 0.0000 ( 2850 PWs) bands (ev): -19.3353 -19.3353 -16.8606 -16.8606 -16.3225 -16.3225 -16.3161 -16.3161 -6.0162 -6.0162 -5.6782 -5.6782 -3.7323 -3.7323 -3.7280 -3.7280 -1.5691 -1.5691 -1.5035 -1.5035 -0.9311 -0.9311 -0.9211 -0.9211 -0.3978 -0.3978 0.7634 0.7634 1.3415 1.3415 1.3488 1.3488 11.2092 11.2092 11.6483 11.6483 14.5923 14.5923 14.7061 14.7061 k = 0.5000 0.5196 0.0000 ( 2850 PWs) bands (ev): -19.3353 -19.3353 -16.8606 -16.8606 -16.3225 -16.3225 -16.3161 -16.3161 -6.0162 -6.0162 -5.6782 -5.6782 -3.7323 -3.7323 -3.7280 -3.7280 -1.5691 -1.5691 -1.5035 -1.5035 -0.9311 -0.9311 -0.9211 -0.9211 -0.3978 -0.3978 0.7634 0.7634 1.3415 1.3415 1.3488 1.3488 11.2092 11.2092 11.6483 11.6483 14.5923 14.5923 14.7061 14.7061 k = 0.4923 0.5270 0.0106 ( 2850 PWs) bands (ev): -19.3354 -19.3353 -16.8611 -16.8605 -16.3227 -16.3221 -16.3161 -16.3159 -6.0164 -6.0160 -5.6785 -5.6778 -3.7328 -3.7324 -3.7283 -3.7282 -1.5697 -1.5683 -1.5056 -1.5046 -0.9314 -0.9302 -0.9200 -0.9194 -0.3968 -0.3967 0.7636 0.7640 1.3405 1.3410 1.3485 1.3488 11.2096 11.2097 11.6486 11.6488 14.5685 14.5735 14.7044 14.7086 k = 0.4847 0.5344 0.0213 ( 2850 PWs) bands (ev): -19.3355 -19.3354 -16.8619 -16.8607 -16.3227 -16.3214 -16.3157 -16.3155 -6.0168 -6.0159 -5.6787 -5.6772 -3.7341 -3.7334 -3.7292 -3.7290 -1.5705 -1.5675 -1.5104 -1.5082 -0.9339 -0.9326 -0.9123 -0.9120 -0.3936 -0.3935 0.7644 0.7651 1.3360 1.3365 1.3501 1.3503 11.2111 11.2112 11.6498 11.6501 14.5131 14.5193 14.7015 14.7064 k = 0.4770 0.5417 0.0319 ( 2862 PWs) bands (ev): -19.3356 -19.3355 -16.8630 -16.8613 -16.3224 -16.3206 -16.3150 -16.3148 -6.0175 -6.0162 -5.6784 -5.6762 -3.7363 -3.7354 -3.7303 -3.7301 -1.5726 -1.5680 -1.5165 -1.5129 -0.9403 -0.9392 -0.8980 -0.8972 -0.3885 -0.3883 0.7659 0.7670 1.3268 1.3273 1.3545 1.3549 11.2135 11.2136 11.6517 11.6522 14.4368 14.4426 14.6960 14.7020 k = 0.4693 0.5491 0.0426 ( 2856 PWs) bands (ev): -19.3359 -19.3356 -16.8644 -16.8621 -16.3219 -16.3199 -16.3138 -16.3137 -6.0189 -6.0172 -5.6774 -5.6746 -3.7395 -3.7386 -3.7317 -3.7312 -1.5778 -1.5719 -1.5208 -1.5162 -0.9497 -0.9487 -0.8783 -0.8769 -0.3816 -0.3815 0.7683 0.7698 1.3134 1.3141 1.3610 1.3617 11.2168 11.2169 11.6543 11.6551 14.3465 14.3517 14.6892 14.6959 k = 0.4617 0.5565 0.0532 ( 2852 PWs) bands (ev): -19.3361 -19.3359 -16.8661 -16.8633 -16.3213 -16.3192 -16.3125 -16.3119 -6.0213 -6.0193 -5.6753 -5.6718 -3.7439 -3.7429 -3.7333 -3.7324 -1.5874 -1.5812 -1.5207 -1.5161 -0.9614 -0.9605 -0.8540 -0.8521 -0.3734 -0.3732 0.7716 0.7734 1.2963 1.2972 1.3695 1.3704 11.2209 11.2209 11.6576 11.6585 14.2472 14.2518 14.6815 14.6887 k = 0.4540 0.5639 0.0638 ( 2848 PWs) bands (ev): -19.3365 -19.3362 -16.8680 -16.8646 -16.3207 -16.3186 -16.3108 -16.3097 -6.0253 -6.0229 -5.6716 -5.6675 -3.7494 -3.7483 -3.7350 -3.7338 -1.6012 -1.5955 -1.5160 -1.5121 -0.9752 -0.9742 -0.8262 -0.8238 -0.3642 -0.3640 0.7759 0.7781 1.2757 1.2769 1.3797 1.3809 11.2256 11.2256 11.6613 11.6624 14.1425 14.1467 14.6730 14.6804 k = 0.4463 0.5713 0.0745 ( 2840 PWs) bands (ev): -19.3370 -19.3366 -16.8700 -16.8662 -16.3199 -16.3180 -16.3086 -16.3069 -6.0314 -6.0288 -5.6657 -5.6611 -3.7559 -3.7547 -3.7370 -3.7354 -1.6179 -1.6129 -1.5079 -1.5047 -0.9905 -0.9895 -0.7954 -0.7926 -0.3543 -0.3541 0.7814 0.7839 1.2519 1.2533 1.3916 1.3929 11.2307 11.2308 11.6653 11.6666 14.0352 14.0390 14.6637 14.6713 k = 0.4387 0.5786 0.0851 ( 2838 PWs) bands (ev): -19.3376 -19.3372 -16.8721 -16.8679 -16.3192 -16.3174 -16.3061 -16.3038 -6.0400 -6.0372 -5.6573 -5.6523 -3.7634 -3.7621 -3.7392 -3.7373 -1.6364 -1.6319 -1.4974 -1.4949 -1.0072 -1.0062 -0.7624 -0.7592 -0.3441 -0.3438 0.7883 0.7910 1.2251 1.2268 1.4050 1.4065 11.2361 11.2363 11.6693 11.6707 13.9272 13.9307 14.6538 14.6613 k = 0.4310 0.5860 0.0958 ( 2838 PWs) bands (ev): -19.3384 -19.3379 -16.8742 -16.8696 -16.3184 -16.3168 -16.3032 -16.3004 -6.0515 -6.0487 -5.6459 -5.6406 -3.7718 -3.7704 -3.7417 -3.7395 -1.6558 -1.6517 -1.4849 -1.4831 -1.0248 -1.0238 -0.7276 -0.7241 -0.3338 -0.3336 0.7966 0.7996 1.1957 1.1977 1.4197 1.4214 11.2416 11.2418 11.6729 11.6746 13.8201 13.8233 14.6430 14.6504 k = 0.4233 0.5934 0.1064 ( 2834 PWs) bands (ev): -19.3393 -19.3387 -16.8763 -16.8713 -16.3176 -16.3162 -16.2999 -16.2966 -6.0662 -6.0634 -5.6314 -5.6259 -3.7812 -3.7797 -3.7445 -3.7420 -1.6752 -1.6716 -1.4709 -1.4695 -1.0433 -1.0422 -0.6918 -0.6879 -0.3236 -0.3235 0.8064 0.8098 1.1641 1.1663 1.4357 1.4375 11.2470 11.2472 11.6758 11.6777 13.7153 13.7183 14.6314 14.6386 k = 0.4157 0.6008 0.1170 ( 2832 PWs) bands (ev): -19.3404 -19.3398 -16.8783 -16.8730 -16.3168 -16.3155 -16.2963 -16.2926 -6.0842 -6.0815 -5.6138 -5.6081 -3.7915 -3.7898 -3.7476 -3.7449 -1.6944 -1.6911 -1.4555 -1.4545 -1.0623 -1.0612 -0.6552 -0.6510 -0.3139 -0.3138 0.8179 0.8215 1.1306 1.1332 1.4528 1.4547 11.2518 11.2521 11.6776 11.6797 13.6141 13.6169 14.6188 14.6257 k = 0.4080 0.6081 0.1277 ( 2828 PWs) bands (ev): -19.3417 -19.3411 -16.8801 -16.8744 -16.3160 -16.3148 -16.2924 -16.2883 -6.1054 -6.1028 -5.5931 -5.5873 -3.8026 -3.8008 -3.7510 -3.7481 -1.7128 -1.7098 -1.4389 -1.4380 -1.0816 -1.0805 -0.6184 -0.6138 -0.3048 -0.3047 0.8311 0.8350 1.0958 1.0987 1.4708 1.4728 11.2558 11.2561 11.6777 11.6800 13.5176 13.5203 14.6053 14.6118 k = 0.4003 0.6155 0.1383 ( 2832 PWs) bands (ev): -19.3433 -19.3426 -16.8816 -16.8757 -16.3151 -16.3140 -16.2883 -16.2838 -6.1298 -6.1273 -5.5695 -5.5637 -3.8146 -3.8127 -3.7548 -3.7517 -1.7303 -1.7275 -1.4212 -1.4204 -1.1012 -1.1001 -0.5818 -0.5769 -0.2964 -0.2962 0.8459 0.8502 1.0601 1.0635 1.4897 1.4918 11.2585 11.2589 11.6755 11.6780 13.4272 13.4298 14.5909 14.5969 k = 0.3927 0.6229 0.1490 ( 2832 PWs) bands (ev): -19.3451 -19.3444 -16.8828 -16.8766 -16.3142 -16.3132 -16.2839 -16.2791 -6.1571 -6.1548 -5.5433 -5.5375 -3.8274 -3.8253 -3.7590 -3.7556 -1.7465 -1.7440 -1.4026 -1.4017 -1.1208 -1.1196 -0.5460 -0.5406 -0.2887 -0.2884 0.8620 0.8669 1.0245 1.0286 1.5094 1.5115 11.2593 11.2597 11.6706 11.6732 13.3441 13.3466 14.5755 14.5811 k = 0.3850 0.6303 0.1596 ( 2842 PWs) bands (ev): -19.3473 -19.3465 -16.8835 -16.8772 -16.3133 -16.3124 -16.2793 -16.2742 -6.1871 -6.1851 -5.5148 -5.5090 -3.8409 -3.8387 -3.7636 -3.7600 -1.7612 -1.7589 -1.3831 -1.3820 -1.1403 -1.1391 -0.5114 -0.5056 -0.2819 -0.2814 0.8785 0.8845 0.9900 0.9952 1.5297 1.5318 11.2575 11.2579 11.6626 11.6654 13.2696 13.2720 14.5594 14.5644 k = 0.3850 0.6303 0.1596 ( 2842 PWs) bands (ev): -19.3473 -19.3465 -16.8835 -16.8772 -16.3133 -16.3124 -16.2793 -16.2742 -6.1871 -6.1851 -5.5148 -5.5090 -3.8409 -3.8387 -3.7636 -3.7600 -1.7612 -1.7589 -1.3831 -1.3820 -1.1403 -1.1391 -0.5114 -0.5056 -0.2819 -0.2814 0.8785 0.8845 0.9900 0.9952 1.5297 1.5318 11.2575 11.2579 11.6626 11.6654 13.2696 13.2720 14.5594 14.5644 k = 0.3722 0.6259 0.1658 ( 2838 PWs) bands (ev): -19.3489 -19.3482 -16.8833 -16.8769 -16.3127 -16.3118 -16.2764 -16.2712 -6.2093 -6.2074 -5.4940 -5.4884 -3.8498 -3.8475 -3.7670 -3.7633 -1.7688 -1.7666 -1.3712 -1.3700 -1.1511 -1.1499 -0.4916 -0.4856 -0.2792 -0.2785 0.8878 0.8948 0.9721 0.9784 1.5431 1.5453 11.2519 11.2523 11.6565 11.6593 13.2302 13.2326 14.5493 14.5540 k = 0.3593 0.6216 0.1721 ( 2844 PWs) bands (ev): -19.3511 -19.3503 -16.8823 -16.8758 -16.3121 -16.3112 -16.2733 -16.2680 -6.2379 -6.2361 -5.4676 -5.4620 -3.8599 -3.8575 -3.7716 -3.7678 -1.7751 -1.7730 -1.3589 -1.3576 -1.1608 -1.1595 -0.4723 -0.4661 -0.2786 -0.2776 0.8952 0.9036 0.9586 0.9664 1.5592 1.5614 11.2403 11.2406 11.6485 11.6513 13.1937 13.1961 14.5389 14.5432 k = 0.3465 0.6173 0.1783 ( 2842 PWs) bands (ev): -19.3538 -19.3530 -16.8805 -16.8740 -16.3114 -16.3105 -16.2700 -16.2646 -6.2715 -6.2699 -5.4368 -5.4313 -3.8712 -3.8687 -3.7773 -3.7733 -1.7803 -1.7783 -1.3462 -1.3449 -1.1692 -1.1679 -0.4539 -0.4474 -0.2798 -0.2784 0.8981 0.9070 0.9531 0.9614 1.5783 1.5805 11.2239 11.2241 11.6375 11.6402 13.1599 13.1623 14.5288 14.5328 k = 0.3337 0.6130 0.1846 ( 2848 PWs) bands (ev): -19.3569 -19.3562 -16.8781 -16.8715 -16.3106 -16.3098 -16.2665 -16.2609 -6.3088 -6.3074 -5.4027 -5.3974 -3.8835 -3.8810 -3.7840 -3.7799 -1.7844 -1.7826 -1.3333 -1.3318 -1.1765 -1.1751 -0.4369 -0.4300 -0.2824 -0.2804 0.8956 0.9033 0.9570 0.9641 1.6003 1.6025 11.2037 11.2039 11.6227 11.6254 13.1282 13.1305 14.5195 14.5233 k = 0.3208 0.6086 0.1908 ( 2846 PWs) bands (ev): -19.3605 -19.3597 -16.8749 -16.8683 -16.3098 -16.3090 -16.2627 -16.2571 -6.3489 -6.3476 -5.3663 -5.3611 -3.8968 -3.8942 -3.7916 -3.7875 -1.7876 -1.7859 -1.3202 -1.3186 -1.1826 -1.1811 -0.4219 -0.4144 -0.2860 -0.2832 0.8904 0.8967 0.9660 0.9718 1.6253 1.6274 11.1808 11.1809 11.6039 11.6065 13.0981 13.1004 14.5115 14.5152 k = 0.3080 0.6043 0.1971 ( 2850 PWs) bands (ev): -19.3644 -19.3637 -16.8713 -16.8647 -16.3090 -16.3082 -16.2586 -16.2530 -6.3907 -6.3896 -5.3284 -5.3233 -3.9109 -3.9082 -3.8002 -3.7960 -1.7900 -1.7884 -1.3069 -1.3052 -1.1874 -1.1858 -0.4093 -0.4013 -0.2903 -0.2863 0.8852 0.8905 0.9765 0.9813 1.6531 1.6551 11.1559 11.1560 11.5811 11.5836 13.0690 13.0713 14.5051 14.5088 k = 0.2952 0.6000 0.2033 ( 2848 PWs) bands (ev): -19.3686 -19.3679 -16.8671 -16.8606 -16.3081 -16.3074 -16.2544 -16.2488 -6.4338 -6.4327 -5.2895 -5.2844 -3.9257 -3.9229 -3.8096 -3.8053 -1.7916 -1.7901 -1.2936 -1.2918 -1.1909 -1.1893 -0.3999 -0.3911 -0.2946 -0.2894 0.8816 0.8865 0.9869 0.9911 1.6835 1.6855 11.1294 11.1296 11.5546 11.5570 13.0404 13.0427 14.5004 14.5042 k = 0.2823 0.5956 0.2096 ( 2850 PWs) bands (ev): -19.3732 -19.3724 -16.8626 -16.8561 -16.3072 -16.3065 -16.2500 -16.2443 -6.4774 -6.4764 -5.2499 -5.2449 -3.9410 -3.9381 -3.8198 -3.8154 -1.7925 -1.7911 -1.2802 -1.2784 -1.1932 -1.1915 -0.3940 -0.3842 -0.2988 -0.2921 0.8805 0.8850 0.9967 1.0005 1.7163 1.7182 11.1020 11.1022 11.5248 11.5270 13.0118 13.0142 14.4976 14.5015 k = 0.2695 0.5913 0.2158 ( 2852 PWs) bands (ev): -19.3779 -19.3772 -16.8578 -16.8514 -16.3063 -16.3056 -16.2453 -16.2397 -6.5212 -6.5203 -5.2101 -5.2052 -3.9567 -3.9538 -3.8307 -3.8263 -1.7928 -1.7915 -1.2671 -1.2653 -1.1941 -1.1923 -0.3918 -0.3811 -0.3024 -0.2944 0.8822 0.8864 1.0056 1.0090 1.7511 1.7529 11.0739 11.0741 11.4922 11.4943 12.9831 12.9853 14.4964 14.5004 k = 0.2567 0.5870 0.2220 ( 2846 PWs) bands (ev): -19.3828 -19.3821 -16.8527 -16.8464 -16.3054 -16.3047 -16.2405 -16.2350 -6.5648 -6.5639 -5.1704 -5.1655 -3.9728 -3.9697 -3.8423 -3.8379 -1.7926 -1.7913 -1.2544 -1.2527 -1.1934 -1.1915 -0.3929 -0.3814 -0.3057 -0.2965 0.8868 0.8908 1.0134 1.0167 1.7876 1.7892 11.0455 11.0458 11.4573 11.4593 12.9538 12.9561 14.4966 14.5008 k = 0.2438 0.5826 0.2283 ( 2846 PWs) bands (ev): -19.3879 -19.3872 -16.8475 -16.8414 -16.3044 -16.3038 -16.2355 -16.2300 -6.6078 -6.6070 -5.1308 -5.1260 -3.9889 -3.9858 -3.8545 -3.8500 -1.7919 -1.7907 -1.2424 -1.2411 -1.1909 -1.1888 -0.3968 -0.3848 -0.3091 -0.2990 0.8942 0.8981 1.0204 1.0234 1.8252 1.8267 11.0170 11.0174 11.4209 11.4227 12.9240 12.9262 14.4980 14.5023 k = 0.2310 0.5783 0.2345 ( 2842 PWs) bands (ev): -19.3930 -19.3923 -16.8422 -16.8362 -16.3035 -16.3029 -16.2303 -16.2250 -6.6500 -6.6492 -5.0916 -5.0869 -4.0051 -4.0019 -3.8673 -3.8628 -1.7908 -1.7897 -1.2318 -1.2309 -1.1861 -1.1838 -0.4029 -0.3904 -0.3132 -0.3024 0.9043 0.9080 1.0265 1.0293 1.8637 1.8651 10.9888 10.9892 11.3834 11.3851 12.8937 12.8958 14.5001 14.5045 k = 0.2182 0.5740 0.2408 ( 2842 PWs) bands (ev): -19.3981 -19.3974 -16.8369 -16.8311 -16.3025 -16.3020 -16.2251 -16.2199 -6.6911 -6.6903 -5.0530 -5.0483 -4.0211 -4.0179 -3.8806 -3.8761 -1.7894 -1.7884 -1.2229 -1.2225 -1.1787 -1.1761 -0.4105 -0.3976 -0.3184 -0.3072 0.9167 0.9203 1.0318 1.0345 1.9026 1.9038 10.9609 10.9614 11.3453 11.3469 12.8631 12.8651 14.5027 14.5071 k = 0.2053 0.5697 0.2470 ( 2846 PWs) bands (ev): -19.4032 -19.4026 -16.8316 -16.8260 -16.3016 -16.3011 -16.2198 -16.2148 -6.7309 -6.7302 -5.0151 -5.0105 -4.0370 -4.0336 -3.8944 -3.8899 -1.7878 -1.7869 -1.2160 -1.2155 -1.1689 -1.1660 -0.4191 -0.4058 -0.3251 -0.3135 0.9311 0.9345 1.0367 1.0392 1.9414 1.9426 10.9337 10.9342 11.3071 11.3086 12.8322 12.8342 14.5054 14.5098 k = 0.1925 0.5653 0.2533 ( 2845 PWs) bands (ev): -19.4082 -19.4076 -16.8264 -16.8210 -16.3007 -16.3002 -16.2145 -16.2097 -6.7692 -6.7685 -4.9780 -4.9734 -4.0524 -4.0490 -3.9085 -3.9041 -1.7859 -1.7851 -1.2106 -1.2097 -1.1573 -1.1541 -0.4284 -0.4146 -0.3334 -0.3213 0.9469 0.9501 1.0413 1.0436 1.9798 1.9809 10.9073 10.9078 11.2693 11.2707 12.8015 12.8033 14.5080 14.5123 k = 0.1797 0.5610 0.2595 ( 2849 PWs) bands (ev): -19.4131 -19.4126 -16.8214 -16.8162 -16.2998 -16.2993 -16.2092 -16.2046 -6.8058 -6.8051 -4.9419 -4.9374 -4.0674 -4.0639 -3.9231 -3.9186 -1.7839 -1.7831 -1.2058 -1.2046 -1.1444 -1.1410 -0.4380 -0.4237 -0.3431 -0.3307 0.9634 0.9664 1.0460 1.0482 2.0175 2.0184 10.8818 10.8823 11.2323 11.2336 12.7710 12.7728 14.5102 14.5145 k = 0.1668 0.5567 0.2658 ( 2851 PWs) bands (ev): -19.4178 -19.4173 -16.8165 -16.8117 -16.2989 -16.2985 -16.2040 -16.1996 -6.8406 -6.8400 -4.9068 -4.9024 -4.0817 -4.0781 -3.9378 -3.9334 -1.7818 -1.7811 -1.2013 -1.2000 -1.1309 -1.1273 -0.4478 -0.4329 -0.3543 -0.3413 0.9799 0.9826 1.0513 1.0533 2.0540 2.0549 10.8575 10.8580 11.1965 11.1976 12.7412 12.7429 14.5120 14.5160 k = 0.1540 0.5523 0.2720 ( 2851 PWs) bands (ev): -19.4224 -19.4219 -16.8119 -16.8073 -16.2981 -16.2977 -16.1988 -16.1947 -6.8733 -6.8728 -4.8730 -4.8686 -4.0954 -4.0917 -3.9528 -3.9484 -1.7797 -1.7790 -1.1970 -1.1956 -1.1170 -1.1133 -0.4575 -0.4420 -0.3665 -0.3530 0.9951 0.9975 1.0580 1.0598 2.0892 2.0899 10.8344 10.8349 11.1620 11.1631 12.7123 12.7139 14.5131 14.5166 k = 0.1412 0.5480 0.2782 ( 2852 PWs) bands (ev): -19.4267 -19.4263 -16.8075 -16.8033 -16.2973 -16.2969 -16.1939 -16.1900 -6.9040 -6.9035 -4.8405 -4.8362 -4.1082 -4.1045 -3.9678 -3.9635 -1.7775 -1.7769 -1.1927 -1.1913 -1.1030 -1.0993 -0.4670 -0.4508 -0.3796 -0.3655 1.0079 1.0098 1.0670 1.0685 2.1226 2.1233 10.8127 10.8132 11.1294 11.1303 12.6847 12.6861 14.5132 14.5161 k = 0.1283 0.5437 0.2845 ( 2856 PWs) bands (ev): -19.4308 -19.4304 -16.8034 -16.7995 -16.2965 -16.2962 -16.1891 -16.1855 -6.9324 -6.9319 -4.8095 -4.8054 -4.1201 -4.1164 -3.9827 -3.9786 -1.7754 -1.7749 -1.1886 -1.1871 -1.0892 -1.0855 -0.4762 -0.4593 -0.3932 -0.3784 1.0174 1.0188 1.0787 1.0800 2.1540 2.1546 10.7925 10.7929 11.0987 11.0995 12.6584 12.6597 14.5116 14.5137 k = 0.1155 0.5393 0.2907 ( 2855 PWs) bands (ev): -19.4346 -19.4342 -16.7996 -16.7961 -16.2958 -16.2956 -16.1846 -16.1813 -6.9584 -6.9580 -4.7802 -4.7762 -4.1311 -4.1273 -3.9975 -3.9934 -1.7734 -1.7729 -1.1845 -1.1831 -1.0757 -1.0720 -0.4849 -0.4674 -0.4069 -0.3916 1.0238 1.0248 1.0925 1.0936 2.1832 2.1837 10.7738 10.7743 11.0703 11.0711 12.6339 12.6351 14.5071 14.5090 k = 0.1027 0.5350 0.2970 ( 2851 PWs) bands (ev): -19.4380 -19.4377 -16.7962 -16.7930 -16.2952 -16.2950 -16.1804 -16.1775 -6.9820 -6.9816 -4.7528 -4.7491 -4.1409 -4.1372 -4.0118 -4.0079 -1.7715 -1.7710 -1.1806 -1.1792 -1.0627 -1.0591 -0.4930 -0.4750 -0.4205 -0.4046 1.0279 1.0288 1.1072 1.1082 2.2099 2.2104 10.7569 10.7573 11.0444 11.0450 12.6114 12.6124 14.4990 14.5008 k = 0.0898 0.5307 0.3032 ( 2851 PWs) bands (ev): -19.4411 -19.4408 -16.7931 -16.7903 -16.2946 -16.2944 -16.1765 -16.1739 -7.0030 -7.0026 -4.7275 -4.7240 -4.1497 -4.1460 -4.0255 -4.0219 -1.7697 -1.7693 -1.1769 -1.1756 -1.0504 -1.0469 -0.5004 -0.4821 -0.4334 -0.4172 1.0307 1.0313 1.1218 1.1227 2.2340 2.2344 10.7418 10.7422 11.0211 11.0216 12.5910 12.5919 14.4890 14.4909 k = 0.0770 0.5264 0.3095 ( 2851 PWs) bands (ev): -19.4438 -19.4436 -16.7904 -16.7879 -16.2941 -16.2939 -16.1731 -16.1708 -7.0214 -7.0210 -4.7047 -4.7015 -4.1572 -4.1537 -4.0384 -4.0350 -1.7681 -1.7678 -1.1735 -1.1724 -1.0390 -1.0358 -0.5069 -0.4887 -0.4453 -0.4292 1.0325 1.0330 1.1355 1.1363 2.2552 2.2555 10.7286 10.7289 11.0005 11.0010 12.5730 12.5738 14.4787 14.4805 k = 0.0642 0.5220 0.3157 ( 2854 PWs) bands (ev): -19.4462 -19.4459 -16.7880 -16.7860 -16.2937 -16.2935 -16.1700 -16.1681 -7.0370 -7.0367 -4.6845 -4.6817 -4.1634 -4.1602 -4.0501 -4.0470 -1.7667 -1.7664 -1.1705 -1.1695 -1.0287 -1.0258 -0.5124 -0.4950 -0.4556 -0.4401 1.0337 1.0341 1.1478 1.1485 2.2734 2.2737 10.7172 10.7175 10.9830 10.9833 12.5574 12.5581 14.4691 14.4707 k = 0.0513 0.5177 0.3220 ( 2853 PWs) bands (ev): -19.4481 -19.4479 -16.7860 -16.7844 -16.2933 -16.2932 -16.1675 -16.1659 -7.0499 -7.0497 -4.6673 -4.6649 -4.1684 -4.1655 -4.0603 -4.0577 -1.7655 -1.7653 -1.1680 -1.1671 -1.0198 -1.0173 -0.5168 -0.5011 -0.4639 -0.4499 1.0345 1.0349 1.1583 1.1588 2.2885 2.2887 10.7079 10.7081 10.9684 10.9687 12.5446 12.5451 14.4607 14.4621 k = 0.0385 0.5134 0.3282 ( 2850 PWs) bands (ev): -19.4496 -19.4495 -16.7844 -16.7832 -16.2931 -16.2930 -16.1654 -16.1642 -7.0599 -7.0598 -4.6534 -4.6515 -4.1721 -4.1697 -4.0687 -4.0665 -1.7646 -1.7644 -1.1658 -1.1652 -1.0124 -1.0105 -0.5197 -0.5068 -0.4698 -0.4582 1.0351 1.0354 1.1667 1.1671 2.3003 2.3005 10.7006 10.7008 10.9570 10.9572 12.5344 12.5348 14.4540 14.4550 k = 0.0257 0.5090 0.3345 ( 2846 PWs) bands (ev): -19.4507 -19.4506 -16.7832 -16.7824 -16.2928 -16.2928 -16.1638 -16.1631 -7.0671 -7.0670 -4.6431 -4.6418 -4.1745 -4.1728 -4.0748 -4.0733 -1.7639 -1.7638 -1.1643 -1.1638 -1.0069 -1.0056 -0.5212 -0.5121 -0.4732 -0.4650 1.0355 1.0357 1.1729 1.1732 2.3089 2.3090 10.6954 10.6955 10.9488 10.9490 12.5272 12.5274 14.4491 14.4498 k = 0.0128 0.5047 0.3407 ( 2852 PWs) bands (ev): -19.4513 -19.4513 -16.7824 -16.7820 -16.2927 -16.2927 -16.1628 -16.1624 -7.0715 -7.0714 -4.6367 -4.6361 -4.1758 -4.1749 -4.0785 -4.0777 -1.7635 -1.7634 -1.1633 -1.1631 -1.0034 -1.0027 -0.5212 -0.5164 -0.4743 -0.4700 1.0357 1.0358 1.1767 1.1768 2.3140 2.3141 10.6922 10.6923 10.9439 10.9440 12.5228 12.5229 14.4461 14.4465 k = 0.0000 0.5004 0.3469 ( 2856 PWs) bands (ev): -19.4515 -19.4515 -16.7820 -16.7820 -16.2927 -16.2927 -16.1624 -16.1624 -7.0729 -7.0729 -4.6343 -4.6343 -4.1759 -4.1759 -4.0795 -4.0795 -1.7633 -1.7633 -1.1629 -1.1629 -1.0020 -1.0020 -0.5196 -0.5196 -0.4731 -0.4731 1.0358 1.0358 1.1780 1.1780 2.3157 2.3157 10.6912 10.6912 10.9423 10.9423 12.5214 12.5214 14.4453 14.4453 k = 0.0000 0.5004 0.3469 ( 2856 PWs) bands (ev): -19.4515 -19.4515 -16.7820 -16.7820 -16.2927 -16.2927 -16.1624 -16.1624 -7.0729 -7.0729 -4.6343 -4.6343 -4.1759 -4.1759 -4.0795 -4.0795 -1.7633 -1.7633 -1.1629 -1.1629 -1.0020 -1.0020 -0.5196 -0.5196 -0.4731 -0.4731 1.0358 1.0358 1.1780 1.1780 2.3157 2.3157 10.6912 10.6912 10.9423 10.9423 12.5214 12.5214 14.4453 14.4453 k = 0.0076 0.4931 0.3575 ( 2850 PWs) bands (ev): -19.4513 -19.4513 -16.7827 -16.7822 -16.2929 -16.2923 -16.1625 -16.1622 -7.0715 -7.0715 -4.6375 -4.6368 -4.1743 -4.1735 -4.0789 -4.0787 -1.7637 -1.7636 -1.1639 -1.1634 -1.0027 -1.0026 -0.5188 -0.5185 -0.4722 -0.4718 1.0346 1.0350 1.1777 1.1780 2.3144 2.3145 10.6921 10.6922 10.9439 10.9440 12.5230 12.5232 14.4448 14.4457 k = 0.0152 0.4858 0.3680 ( 2850 PWs) bands (ev): -19.4507 -19.4507 -16.7843 -16.7833 -16.2932 -16.2920 -16.1626 -16.1621 -7.0675 -7.0674 -4.6462 -4.6448 -4.1689 -4.1673 -4.0771 -4.0767 -1.7649 -1.7647 -1.1666 -1.1657 -1.0049 -1.0047 -0.5162 -0.5156 -0.4691 -0.4682 1.0312 1.0321 1.1771 1.1778 2.3104 2.3106 10.6950 10.6951 10.9488 10.9489 12.5281 12.5285 14.4444 14.4461 k = 0.0227 0.4785 0.3785 ( 2852 PWs) bands (ev): -19.4498 -19.4496 -16.7868 -16.7852 -16.2934 -16.2915 -16.1628 -16.1621 -7.0607 -7.0606 -4.6600 -4.6580 -4.1601 -4.1579 -4.0741 -4.0735 -1.7667 -1.7665 -1.1709 -1.1695 -1.0084 -1.0080 -0.5121 -0.5109 -0.4639 -0.4624 1.0258 1.0271 1.1762 1.1772 2.3038 2.3041 10.6997 10.6999 10.9569 10.9571 12.5366 12.5371 14.4440 14.4464 k = 0.0303 0.4712 0.3890 ( 2852 PWs) bands (ev): -19.4484 -19.4482 -16.7901 -16.7880 -16.2935 -16.2911 -16.1629 -16.1620 -7.0512 -7.0510 -4.6783 -4.6758 -4.1485 -4.1456 -4.0697 -4.0689 -1.7693 -1.7690 -1.1768 -1.1749 -1.0129 -1.0124 -0.5066 -0.5045 -0.4569 -0.4545 1.0184 1.0201 1.1751 1.1764 2.2946 2.2950 10.7063 10.7066 10.9681 10.9684 12.5485 12.5492 14.4435 14.4465 k = 0.0379 0.4639 0.3995 ( 2854 PWs) bands (ev): -19.4466 -19.4464 -16.7943 -16.7917 -16.2936 -16.2906 -16.1631 -16.1619 -7.0390 -7.0388 -4.7005 -4.6976 -4.1346 -4.1313 -4.0641 -4.0631 -1.7726 -1.7722 -1.1842 -1.1818 -1.0181 -1.0175 -0.5000 -0.4967 -0.4482 -0.4447 1.0092 1.0113 1.1738 1.1755 2.2829 2.2835 10.7148 10.7151 10.9824 10.9828 12.5637 12.5645 14.4429 14.4463 k = 0.0455 0.4566 0.4100 ( 2862 PWs) bands (ev): -19.4445 -19.4442 -16.7992 -16.7961 -16.2936 -16.2901 -16.1633 -16.1619 -7.0243 -7.0241 -4.7261 -4.7228 -4.1191 -4.1154 -4.0573 -4.0560 -1.7764 -1.7760 -1.1930 -1.1902 -1.0238 -1.0231 -0.4925 -0.4879 -0.4380 -0.4331 0.9982 1.0008 1.1723 1.1743 2.2688 2.2695 10.7251 10.7255 10.9997 11.0002 12.5821 12.5831 14.4420 14.4458 k = 0.0530 0.4493 0.4205 ( 2854 PWs) bands (ev): -19.4420 -19.4417 -16.8048 -16.8013 -16.2935 -16.2895 -16.1635 -16.1619 -7.0069 -7.0067 -4.7544 -4.7508 -4.1026 -4.0987 -4.0491 -4.0476 -1.7809 -1.7804 -1.2033 -1.2000 -1.0297 -1.0289 -0.4845 -0.4783 -0.4265 -0.4201 0.9858 0.9889 1.1707 1.1731 2.2524 2.2532 10.7372 10.7376 11.0197 11.0203 12.6037 12.6049 14.4408 14.4448 k = 0.0606 0.4421 0.4311 ( 2858 PWs) bands (ev): -19.4392 -19.4389 -16.8112 -16.8073 -16.2934 -16.2889 -16.1637 -16.1620 -6.9871 -6.9869 -4.7851 -4.7813 -4.0856 -4.0815 -4.0396 -4.0377 -1.7858 -1.7853 -1.2150 -1.2113 -1.0353 -1.0345 -0.4761 -0.4684 -0.4138 -0.4059 0.9722 0.9757 1.1691 1.1718 2.2338 2.2346 10.7510 10.7514 11.0424 11.0432 12.6284 12.6296 14.4392 14.4434 k = 0.0682 0.4348 0.4416 ( 2854 PWs) bands (ev): -19.4361 -19.4357 -16.8182 -16.8139 -16.2932 -16.2883 -16.1639 -16.1620 -6.9649 -6.9646 -4.8179 -4.8140 -4.0686 -4.0643 -4.0286 -4.0264 -1.7912 -1.7906 -1.2279 -1.2238 -1.0405 -1.0396 -0.4679 -0.4586 -0.4001 -0.3908 0.9576 0.9616 1.1674 1.1705 2.2130 2.2139 10.7664 10.7669 11.0676 11.0684 12.6560 12.6573 14.4372 14.4414 k = 0.0758 0.4275 0.4521 ( 2854 PWs) bands (ev): -19.4327 -19.4322 -16.8258 -16.8211 -16.2930 -16.2876 -16.1642 -16.1621 -6.9403 -6.9400 -4.8525 -4.8484 -4.0518 -4.0475 -4.0163 -4.0136 -1.7970 -1.7963 -1.2421 -1.2375 -1.0449 -1.0440 -0.4599 -0.4494 -0.3856 -0.3750 0.9424 0.9468 1.1658 1.1692 2.1902 2.1912 10.7834 10.7840 11.0950 11.0959 12.6864 12.6878 14.4347 14.4389 k = 0.0833 0.4202 0.4626 ( 2854 PWs) bands (ev): -19.4290 -19.4285 -16.8338 -16.8289 -16.2927 -16.2869 -16.1644 -16.1623 -6.9134 -6.9131 -4.8887 -4.8844 -4.0357 -4.0314 -4.0026 -3.9992 -1.8030 -1.8022 -1.2575 -1.2525 -1.0484 -1.0474 -0.4527 -0.4411 -0.3704 -0.3588 0.9269 0.9318 1.1643 1.1680 2.1655 2.1666 10.8019 10.8025 11.1244 11.1254 12.7195 12.7210 14.4315 14.4357 k = 0.0909 0.4129 0.4731 ( 2854 PWs) bands (ev): -19.4251 -19.4246 -16.8424 -16.8371 -16.2923 -16.2862 -16.1647 -16.1625 -6.8844 -6.8841 -4.9262 -4.9219 -4.0203 -4.0159 -3.9876 -3.9837 -1.8093 -1.8084 -1.2739 -1.2684 -1.0508 -1.0497 -0.4466 -0.4343 -0.3546 -0.3423 0.9115 0.9169 1.1629 1.1670 2.1390 2.1402 10.8218 10.8224 11.1555 11.1566 12.7551 12.7567 14.4277 14.4317 k = 0.0985 0.4056 0.4836 ( 2850 PWs) bands (ev): -19.4210 -19.4205 -16.8513 -16.8457 -16.2918 -16.2854 -16.1650 -16.1627 -6.8533 -6.8530 -4.9650 -4.9606 -4.0054 -4.0008 -3.9717 -3.9672 -1.8156 -1.8146 -1.2912 -1.2853 -1.0520 -1.0508 -0.4418 -0.4291 -0.3386 -0.3258 0.8966 0.9025 1.1618 1.1662 2.1109 2.1122 10.8431 10.8437 11.1880 11.1893 12.7931 12.7947 14.4231 14.4269 k = 0.1061 0.3983 0.4941 ( 2852 PWs) bands (ev): -19.4167 -19.4162 -16.8604 -16.8547 -16.2914 -16.2846 -16.1653 -16.1629 -6.8203 -6.8199 -5.0049 -5.0004 -3.9909 -3.9861 -3.9552 -3.9503 -1.8219 -1.8208 -1.3093 -1.3030 -1.0519 -1.0506 -0.4388 -0.4261 -0.3223 -0.3095 0.8826 0.8890 1.1610 1.1658 2.0813 2.0826 10.8654 10.8660 11.2217 11.2230 12.8334 12.8350 14.4175 14.4212 k = 0.1136 0.3910 0.5046 ( 2850 PWs) bands (ev): -19.4124 -19.4117 -16.8698 -16.8639 -16.2908 -16.2838 -16.1657 -16.1632 -6.7854 -6.7850 -5.0458 -5.0412 -3.9765 -3.9715 -3.9385 -3.9333 -1.8281 -1.8268 -1.3281 -1.3213 -1.0504 -1.0491 -0.4379 -0.4253 -0.3061 -0.2934 0.8698 0.8767 1.1607 1.1658 2.0503 2.0517 10.8889 10.8895 11.2561 11.2576 12.8757 12.8773 14.4110 14.4143 k = 0.1212 0.3837 0.5152 ( 2852 PWs) bands (ev): -19.4079 -19.4072 -16.8794 -16.8732 -16.2903 -16.2830 -16.1660 -16.1635 -6.7488 -6.7484 -5.0876 -5.0830 -3.9624 -3.9571 -3.9219 -3.9164 -1.8340 -1.8326 -1.3474 -1.3401 -1.0476 -1.0461 -0.4394 -0.4271 -0.2901 -0.2777 0.8586 0.8660 1.1609 1.1664 2.0180 2.0195 10.9132 10.9138 11.2910 11.2926 12.9200 12.9216 14.4032 14.4063 k = 0.1288 0.3764 0.5257 ( 2848 PWs) bands (ev): -19.4034 -19.4027 -16.8889 -16.8826 -16.2896 -16.2822 -16.1664 -16.1639 -6.7106 -6.7101 -5.1303 -5.1256 -3.9484 -3.9428 -3.9053 -3.8998 -1.8397 -1.8380 -1.3671 -1.3592 -1.0433 -1.0417 -0.4434 -0.4316 -0.2743 -0.2625 0.8492 0.8570 1.1618 1.1676 1.9847 1.9862 10.9383 10.9388 11.3259 11.3276 12.9661 12.9676 14.3941 14.3969 k = 0.1364 0.3692 0.5362 ( 2852 PWs) bands (ev): -19.3988 -19.3981 -16.8985 -16.8920 -16.2890 -16.2814 -16.1668 -16.1643 -6.6709 -6.6705 -5.1737 -5.1689 -3.9346 -3.9289 -3.8891 -3.8835 -1.8449 -1.8431 -1.3870 -1.3787 -1.0377 -1.0358 -0.4502 -0.4390 -0.2590 -0.2478 0.8418 0.8500 1.1635 1.1696 1.9503 1.9519 10.9639 10.9645 11.3604 11.3623 13.0138 13.0153 14.3837 14.3861 k = 0.1439 0.3619 0.5467 ( 2852 PWs) bands (ev): -19.3944 -19.3936 -16.9079 -16.9013 -16.2883 -16.2806 -16.1671 -16.1647 -6.6299 -6.6294 -5.2177 -5.2129 -3.9212 -3.9152 -3.8732 -3.8676 -1.8497 -1.8476 -1.4070 -1.3982 -1.0307 -1.0286 -0.4598 -0.4493 -0.2443 -0.2338 0.8364 0.8450 1.1662 1.1727 1.9150 1.9167 10.9899 10.9905 11.3943 11.3963 13.0631 13.0646 14.3718 14.3740 k = 0.1515 0.3546 0.5572 ( 2850 PWs) bands (ev): -19.3899 -19.3892 -16.9171 -16.9104 -16.2877 -16.2797 -16.1675 -16.1651 -6.5877 -6.5872 -5.2624 -5.2575 -3.9083 -3.9021 -3.8578 -3.8522 -1.8539 -1.8515 -1.4270 -1.4176 -1.0222 -1.0199 -0.4723 -0.4625 -0.2301 -0.2204 0.8331 0.8420 1.1702 1.1769 1.8791 1.8808 11.0161 11.0166 11.4270 11.4292 13.1139 13.1153 14.3584 14.3605 k = 0.1591 0.3473 0.5677 ( 2844 PWs) bands (ev): -19.3856 -19.3849 -16.9260 -16.9193 -16.2870 -16.2789 -16.1679 -16.1655 -6.5446 -6.5440 -5.3076 -5.3025 -3.8959 -3.8896 -3.8428 -3.8373 -1.8574 -1.8547 -1.4469 -1.4369 -1.0124 -1.0097 -0.4874 -0.4784 -0.2167 -0.2078 0.8318 0.8408 1.1755 1.1825 1.8425 1.8443 11.0423 11.0427 11.4582 11.4605 13.1660 13.1674 14.3434 14.3455 k = 0.1667 0.3400 0.5782 ( 2842 PWs) bands (ev): -19.3815 -19.3807 -16.9345 -16.9278 -16.2863 -16.2782 -16.1683 -16.1659 -6.5006 -6.4998 -5.3532 -5.3480 -3.8841 -3.8778 -3.8284 -3.8231 -1.8603 -1.8572 -1.4664 -1.4558 -1.0011 -0.9982 -0.5052 -0.4968 -0.2040 -0.1960 0.8321 0.8412 1.1825 1.1897 1.8054 1.8073 11.0681 11.0685 11.4876 11.4901 13.2194 13.2207 14.3268 14.3290 k = 0.1742 0.3327 0.5888 ( 2844 PWs) bands (ev): -19.3775 -19.3767 -16.9426 -16.9358 -16.2857 -16.2774 -16.1687 -16.1663 -6.4559 -6.4550 -5.3990 -5.3937 -3.8732 -3.8668 -3.8146 -3.8097 -1.8626 -1.8590 -1.4854 -1.4742 -0.9885 -0.9852 -0.5253 -0.5176 -0.1922 -0.1850 0.8339 0.8430 1.1913 1.1987 1.7680 1.7700 11.0933 11.0937 11.5149 11.5174 13.2739 13.2752 14.3084 14.3108 k = 0.1818 0.3254 0.5993 ( 2842 PWs) bands (ev): -19.3738 -19.3730 -16.9502 -16.9433 -16.2851 -16.2767 -16.1691 -16.1668 -6.4108 -6.4098 -5.4450 -5.4394 -3.8631 -3.8567 -3.8016 -3.7970 -1.8641 -1.8601 -1.5038 -1.4919 -0.9745 -0.9709 -0.5473 -0.5403 -0.1814 -0.1749 0.8367 0.8457 1.2022 1.2096 1.7304 1.7325 11.1177 11.1181 11.5397 11.5424 13.3295 13.3307 14.2877 14.2905 k = 0.1894 0.3181 0.6098 ( 2840 PWs) bands (ev): -19.3704 -19.3696 -16.9572 -16.9503 -16.2845 -16.2760 -16.1694 -16.1672 -6.3656 -6.3643 -5.4909 -5.4851 -3.8540 -3.8476 -3.7894 -3.7852 -1.8649 -1.8604 -1.5213 -1.5087 -0.9591 -0.9552 -0.5711 -0.5647 -0.1714 -0.1658 0.8404 0.8491 1.2153 1.2227 1.6927 1.6949 11.1409 11.1413 11.5619 11.5647 13.3859 13.3871 14.2644 14.2677 k = 0.1970 0.3108 0.6203 ( 2838 PWs) bands (ev): -19.3673 -19.3664 -16.9635 -16.9565 -16.2840 -16.2754 -16.1697 -16.1675 -6.3206 -6.3189 -5.5365 -5.5304 -3.8458 -3.8395 -3.7783 -3.7745 -1.8652 -1.8602 -1.5377 -1.5245 -0.9424 -0.9380 -0.5961 -0.5903 -0.1625 -0.1576 0.8444 0.8528 1.2308 1.2381 1.6551 1.6575 11.1625 11.1629 11.5813 11.5842 13.4430 13.4442 14.2379 14.2417 k = 0.2045 0.3035 0.6308 ( 2840 PWs) bands (ev): -19.3645 -19.3636 -16.9691 -16.9621 -16.2835 -16.2749 -16.1700 -16.1679 -6.2762 -6.2741 -5.5814 -5.5749 -3.8386 -3.8324 -3.7683 -3.7649 -1.8650 -1.8594 -1.5528 -1.5389 -0.9244 -0.9196 -0.6221 -0.6169 -0.1547 -0.1505 0.8484 0.8565 1.2486 1.2558 1.6178 1.6202 11.1823 11.1827 11.5979 11.6010 13.5003 13.5016 14.2079 14.2122 k = 0.2121 0.2963 0.6413 ( 2844 PWs) bands (ev): -19.3621 -19.3612 -16.9739 -16.9669 -16.2830 -16.2744 -16.1703 -16.1682 -6.2331 -6.2305 -5.6251 -5.6180 -3.8326 -3.8264 -3.7595 -3.7567 -1.8643 -1.8582 -1.5663 -1.5517 -0.9052 -0.8999 -0.6486 -0.6441 -0.1479 -0.1445 0.8523 0.8599 1.2688 1.2758 1.5808 1.5835 11.1999 11.2003 11.6117 11.6149 13.5573 13.5587 14.1743 14.1790 k = 0.2197 0.2890 0.6518 ( 2844 PWs) bands (ev): -19.3601 -19.3592 -16.9779 -16.9710 -16.2827 -16.2740 -16.1705 -16.1684 -6.1922 -6.1889 -5.6665 -5.6587 -3.8276 -3.8215 -3.7522 -3.7497 -1.8635 -1.8568 -1.5779 -1.5627 -0.8850 -0.8790 -0.6752 -0.6715 -0.1423 -0.1395 0.8557 0.8628 1.2914 1.2982 1.5446 1.5473 11.2148 11.2153 11.6227 11.6260 13.6130 13.6147 14.1374 14.1427 k = 0.2273 0.2817 0.6623 ( 2848 PWs) bands (ev): -19.3586 -19.3577 -16.9811 -16.9741 -16.2824 -16.2737 -16.1706 -16.1686 -6.1552 -6.1510 -5.7043 -5.6957 -3.8237 -3.8176 -3.7463 -3.7443 -1.8626 -1.8555 -1.5873 -1.5716 -0.8640 -0.8570 -0.7015 -0.6988 -0.1378 -0.1357 0.8585 0.8652 1.3160 1.3227 1.5092 1.5121 11.2268 11.2273 11.6311 11.6345 13.6657 13.6680 14.0989 14.1048 k = 0.2348 0.2744 0.6729 ( 2850 PWs) bands (ev): -19.3574 -19.3565 -16.9834 -16.9764 -16.2822 -16.2735 -16.1708 -16.1688 -6.1244 -6.1193 -5.7360 -5.7264 -3.8209 -3.8149 -3.7420 -3.7403 -1.8618 -1.8543 -1.5943 -1.5781 -0.8428 -0.8343 -0.7267 -0.7254 -0.1345 -0.1331 0.8606 0.8670 1.3422 1.3490 1.4753 1.4781 11.2357 11.2362 11.6370 11.6404 13.7124 13.7154 14.0618 14.0685 k = 0.2424 0.2671 0.6834 ( 2856 PWs) bands (ev): -19.3567 -19.3558 -16.9848 -16.9778 -16.2821 -16.2733 -16.1708 -16.1689 -6.1033 -6.0973 -5.7580 -5.7475 -3.8192 -3.8132 -3.7394 -3.7380 -1.8612 -1.8535 -1.5987 -1.5822 -0.8234 -0.8119 -0.7506 -0.7481 -0.1324 -0.1316 0.8619 0.8680 1.3685 1.3763 1.4440 1.4465 11.2411 11.2416 11.6405 11.6439 13.7470 13.7509 14.0323 14.0401 k = 0.2500 0.2598 0.6939 ( 2856 PWs) bands (ev): -19.3565 -19.3556 -16.9852 -16.9782 -16.2820 -16.2733 -16.1709 -16.1689 -6.0956 -6.0893 -5.7660 -5.7551 -3.8187 -3.8127 -3.7385 -3.7372 -1.8610 -1.8532 -1.6001 -1.5835 -0.8137 -0.7979 -0.7652 -0.7588 -0.1316 -0.1312 0.8624 0.8684 1.3849 1.3953 1.4243 1.4278 11.2429 11.2434 11.6416 11.6451 13.7604 13.7648 14.0205 14.0287 k = 0.2500 0.2598 0.6939 ( 2856 PWs) bands (ev): -19.3565 -19.3556 -16.9852 -16.9782 -16.2820 -16.2733 -16.1709 -16.1689 -6.0956 -6.0893 -5.7660 -5.7551 -3.8187 -3.8127 -3.7385 -3.7372 -1.8610 -1.8532 -1.6001 -1.5835 -0.8137 -0.7979 -0.7652 -0.7588 -0.1316 -0.1312 0.8624 0.8684 1.3849 1.3953 1.4243 1.4278 11.2429 11.2434 11.6416 11.6451 13.7604 13.7648 14.0205 14.0287 k = 0.2571 0.2672 0.6832 ( 2854 PWs) bands (ev): -19.3566 -19.3557 -16.9850 -16.9780 -16.2820 -16.2733 -16.1709 -16.1689 -6.0995 -6.0934 -5.7620 -5.7513 -3.8187 -3.8127 -3.7389 -3.7375 -1.8608 -1.8530 -1.5993 -1.5828 -0.8198 -0.8070 -0.7565 -0.7530 -0.1323 -0.1318 0.8620 0.8680 1.3750 1.3832 1.4374 1.4397 11.2417 11.2422 11.6406 11.6441 13.7543 13.7585 14.0286 14.0366 k = 0.2643 0.2747 0.6725 ( 2851 PWs) bands (ev): -19.3569 -19.3560 -16.9844 -16.9774 -16.2821 -16.2734 -16.1708 -16.1689 -6.1102 -6.1045 -5.7512 -5.7410 -3.8187 -3.8127 -3.7400 -3.7385 -1.8603 -1.8526 -1.5967 -1.5804 -0.8346 -0.8249 -0.7398 -0.7391 -0.1344 -0.1334 0.8611 0.8672 1.3555 1.3623 1.4615 1.4639 11.2384 11.2390 11.6377 11.6411 13.7363 13.7397 14.0520 14.0593 k = 0.2714 0.2821 0.6618 ( 2850 PWs) bands (ev): -19.3574 -19.3565 -16.9833 -16.9764 -16.2822 -16.2735 -16.1708 -16.1688 -6.1257 -6.1207 -5.7354 -5.7259 -3.8186 -3.8127 -3.7418 -3.7401 -1.8596 -1.8522 -1.5923 -1.5763 -0.8535 -0.8455 -0.7222 -0.7208 -0.1375 -0.1362 0.8599 0.8661 1.3337 1.3400 1.4893 1.4917 11.2338 11.2343 11.6329 11.6363 13.7090 13.7117 14.0856 14.0921 k = 0.2786 0.2895 0.6511 ( 2850 PWs) bands (ev): -19.3580 -19.3571 -16.9820 -16.9751 -16.2823 -16.2737 -16.1708 -16.1688 -6.1444 -6.1400 -5.7166 -5.7078 -3.8185 -3.8126 -3.7442 -3.7422 -1.8589 -1.8519 -1.5859 -1.5703 -0.8746 -0.8677 -0.7037 -0.7013 -0.1416 -0.1399 0.8587 0.8651 1.3112 1.3173 1.5188 1.5212 11.2281 11.2286 11.6267 11.6300 13.6762 13.6783 14.1224 14.1282 k = 0.2857 0.2969 0.6404 ( 2848 PWs) bands (ev): -19.3587 -19.3579 -16.9803 -16.9735 -16.2824 -16.2739 -16.1709 -16.1689 -6.1646 -6.1608 -5.6962 -5.6880 -3.8183 -3.8124 -3.7471 -3.7449 -1.8582 -1.8517 -1.5775 -1.5625 -0.8971 -0.8909 -0.6845 -0.6814 -0.1466 -0.1446 0.8578 0.8643 1.2883 1.2943 1.5490 1.5513 11.2217 11.2223 11.6193 11.6226 13.6407 13.6425 14.1558 14.1609 k = 0.2929 0.3043 0.6297 ( 2850 PWs) bands (ev): -19.3595 -19.3586 -16.9785 -16.9717 -16.2826 -16.2742 -16.1711 -16.1689 -6.1853 -6.1820 -5.6753 -5.6676 -3.8179 -3.8121 -3.7505 -3.7479 -1.8577 -1.8517 -1.5672 -1.5528 -0.9206 -0.9149 -0.6652 -0.6615 -0.1523 -0.1501 0.8574 0.8641 1.2654 1.2714 1.5791 1.5813 11.2151 11.2156 11.6113 11.6145 13.6044 13.6059 14.1803 14.1847 k = 0.3000 0.3118 0.6189 ( 2848 PWs) bands (ev): -19.3603 -19.3594 -16.9765 -16.9698 -16.2828 -16.2746 -16.1714 -16.1691 -6.2058 -6.2029 -5.6545 -5.6473 -3.8174 -3.8118 -3.7542 -3.7513 -1.8572 -1.8519 -1.5550 -1.5414 -0.9449 -0.9394 -0.6460 -0.6418 -0.1587 -0.1562 0.8578 0.8646 1.2425 1.2485 1.6084 1.6105 11.2083 11.2088 11.6029 11.6060 13.5686 13.5699 14.1938 14.1973 k = 0.3071 0.3192 0.6082 ( 2846 PWs) bands (ev): -19.3611 -19.3603 -16.9743 -16.9677 -16.2831 -16.2750 -16.1718 -16.1694 -6.2254 -6.2228 -5.6344 -5.6276 -3.8168 -3.8113 -3.7581 -3.7550 -1.8568 -1.8521 -1.5412 -1.5283 -0.9696 -0.9644 -0.6271 -0.6226 -0.1657 -0.1630 0.8591 0.8660 1.2197 1.2257 1.6364 1.6383 11.2017 11.2022 11.5944 11.5976 13.5341 13.5353 14.1973 14.2001 k = 0.3143 0.3266 0.5975 ( 2850 PWs) bands (ev): -19.3619 -19.3610 -16.9720 -16.9655 -16.2834 -16.2754 -16.1723 -16.1698 -6.2436 -6.2413 -5.6154 -5.6089 -3.8161 -3.8108 -3.7622 -3.7588 -1.8565 -1.8523 -1.5259 -1.5138 -0.9946 -0.9896 -0.6088 -0.6040 -0.1730 -0.1703 0.8614 0.8684 1.1972 1.2033 1.6624 1.6643 11.1954 11.1959 11.5863 11.5894 13.5016 13.5027 14.1934 14.1958 k = 0.3214 0.3340 0.5868 ( 2846 PWs) bands (ev): -19.3626 -19.3617 -16.9697 -16.9633 -16.2837 -16.2759 -16.1731 -16.1704 -6.2603 -6.2582 -5.5977 -5.5915 -3.8154 -3.8104 -3.7662 -3.7625 -1.8560 -1.8525 -1.5093 -1.4981 -1.0196 -1.0148 -0.5915 -0.5863 -0.1804 -0.1777 0.8647 0.8717 1.1751 1.1812 1.6861 1.6879 11.1895 11.1901 11.5788 11.5818 13.4715 13.4726 14.1848 14.1868 k = 0.3286 0.3415 0.5761 ( 2848 PWs) bands (ev): -19.3632 -19.3624 -16.9673 -16.9610 -16.2841 -16.2765 -16.1740 -16.1711 -6.2750 -6.2731 -5.5816 -5.5756 -3.8147 -3.8101 -3.7700 -3.7662 -1.8554 -1.8525 -1.4918 -1.4814 -1.0444 -1.0397 -0.5754 -0.5699 -0.1878 -0.1852 0.8691 0.8761 1.1535 1.1596 1.7071 1.7088 11.1843 11.1849 11.5720 11.5750 13.4443 13.4453 14.1733 14.1751 k = 0.3357 0.3489 0.5654 ( 2852 PWs) bands (ev): -19.3637 -19.3629 -16.9650 -16.9587 -16.2846 -16.2771 -16.1752 -16.1720 -6.2877 -6.2859 -5.5672 -5.5615 -3.8142 -3.8102 -3.7734 -3.7694 -1.8547 -1.8523 -1.4736 -1.4640 -1.0686 -1.0640 -0.5609 -0.5551 -0.1949 -0.1924 0.8745 0.8814 1.1326 1.1387 1.7250 1.7267 11.1799 11.1805 11.5662 11.5692 13.4202 13.4212 14.1600 14.1617 k = 0.3429 0.3563 0.5547 ( 2846 PWs) bands (ev): -19.3641 -19.3633 -16.9626 -16.9565 -16.2850 -16.2777 -16.1766 -16.1732 -6.2981 -6.2964 -5.5547 -5.5491 -3.8139 -3.8107 -3.7761 -3.7721 -1.8536 -1.8517 -1.4551 -1.4464 -1.0918 -1.0875 -0.5484 -0.5424 -0.2011 -0.1988 0.8807 0.8875 1.1126 1.1187 1.7397 1.7413 11.1764 11.1770 11.5615 11.5645 13.3994 13.4003 14.1458 14.1475 k = 0.3500 0.3637 0.5440 ( 2844 PWs) bands (ev): -19.3644 -19.3636 -16.9603 -16.9543 -16.2855 -16.2784 -16.1782 -16.1746 -6.3062 -6.3046 -5.5442 -5.5387 -3.8142 -3.8119 -3.7779 -3.7740 -1.8522 -1.8508 -1.4369 -1.4292 -1.1136 -1.1095 -0.5383 -0.5321 -0.2062 -0.2041 0.8876 0.8941 1.0939 1.0999 1.7507 1.7523 11.1739 11.1745 11.5580 11.5610 13.3820 13.3830 14.1313 14.1329 k = 0.3571 0.3712 0.5333 ( 2846 PWs) bands (ev): -19.3645 -19.3637 -16.9581 -16.9521 -16.2861 -16.2791 -16.1801 -16.1762 -6.3118 -6.3102 -5.5357 -5.5303 -3.8151 -3.8138 -3.7787 -3.7748 -1.8504 -1.8494 -1.4197 -1.4130 -1.1330 -1.1295 -0.5311 -0.5247 -0.2098 -0.2080 0.8948 0.9009 1.0768 1.0825 1.7580 1.7596 11.1725 11.1730 11.5558 11.5588 13.3683 13.3693 14.1167 14.1183 k = 0.3643 0.3786 0.5226 ( 2850 PWs) bands (ev): -19.3644 -19.3636 -16.9560 -16.9501 -16.2866 -16.2799 -16.1823 -16.1781 -6.3150 -6.3134 -5.5294 -5.5240 -3.8171 -3.8160 -3.7785 -3.7746 -1.8482 -1.8476 -1.4045 -1.3990 -1.1493 -1.1463 -0.5271 -0.5205 -0.2116 -0.2099 0.9018 0.9074 1.0618 1.0672 1.7614 1.7630 11.1722 11.1727 11.5550 11.5579 13.3583 13.3592 14.1023 14.1038 k = 0.3714 0.3860 0.5119 ( 2849 PWs) bands (ev): -19.3642 -19.3634 -16.9539 -16.9481 -16.2872 -16.2806 -16.1847 -16.1802 -6.3156 -6.3140 -5.5252 -5.5198 -3.8200 -3.8182 -3.7774 -3.7735 -1.8457 -1.8452 -1.3927 -1.3883 -1.1610 -1.1588 -0.5265 -0.5198 -0.2114 -0.2098 0.9080 0.9129 1.0497 1.0546 1.7609 1.7626 11.1730 11.1736 11.5555 11.5585 13.3519 13.3529 14.0880 14.0896 k = 0.3786 0.3934 0.5012 ( 2851 PWs) bands (ev): -19.3638 -19.3630 -16.9520 -16.9461 -16.2878 -16.2815 -16.1873 -16.1826 -6.3136 -6.3121 -5.5232 -5.5178 -3.8232 -3.8207 -3.7756 -3.7717 -1.8427 -1.8421 -1.3860 -1.3822 -1.1670 -1.1651 -0.5293 -0.5226 -0.2091 -0.2074 0.9123 0.9164 1.0415 1.0457 1.7564 1.7581 11.1751 11.1756 11.5575 11.5604 13.3492 13.3501 14.0740 14.0756 k = 0.3857 0.4008 0.4905 ( 2848 PWs) bands (ev): -19.3633 -19.3625 -16.9501 -16.9443 -16.2885 -16.2823 -16.1903 -16.1852 -6.3091 -6.3075 -5.5233 -5.5179 -3.8266 -3.8233 -3.7731 -3.7693 -1.8394 -1.8385 -1.3856 -1.3812 -1.1667 -1.1642 -0.5354 -0.5288 -0.2050 -0.2031 0.9138 0.9174 1.0379 1.0415 1.7480 1.7497 11.1783 11.1788 11.5609 11.5638 13.3501 13.3510 14.0601 14.0618 k = 0.3929 0.4083 0.4798 ( 2850 PWs) bands (ev): -19.3626 -19.3618 -16.9484 -16.9426 -16.2891 -16.2832 -16.1934 -16.1881 -6.3021 -6.3005 -5.5257 -5.5201 -3.8299 -3.8260 -3.7703 -3.7665 -1.8357 -1.8344 -1.3913 -1.3856 -1.1598 -1.1563 -0.5445 -0.5380 -0.1992 -0.1971 0.9117 0.9156 1.0390 1.0427 1.7356 1.7374 11.1826 11.1831 11.5657 11.5686 13.3544 13.3553 14.0462 14.0480 k = 0.4000 0.4157 0.4691 ( 2854 PWs) bands (ev): -19.3617 -19.3609 -16.9467 -16.9409 -16.2898 -16.2841 -16.1968 -16.1912 -6.2927 -6.2910 -5.5301 -5.5245 -3.8330 -3.8287 -3.7671 -3.7634 -1.8315 -1.8298 -1.4017 -1.3946 -1.1470 -1.1427 -0.5562 -0.5498 -0.1923 -0.1899 0.9066 0.9114 1.0445 1.0487 1.7195 1.7213 11.1880 11.1885 11.5718 11.5747 13.3620 13.3629 14.0321 14.0340 k = 0.4071 0.4231 0.4584 ( 2854 PWs) bands (ev): -19.3607 -19.3599 -16.9452 -16.9393 -16.2905 -16.2851 -16.2003 -16.1945 -6.2809 -6.2791 -5.5366 -5.5308 -3.8359 -3.8311 -3.7637 -3.7601 -1.8269 -1.8248 -1.4152 -1.4070 -1.1299 -1.1251 -0.5700 -0.5637 -0.1846 -0.1819 0.8999 0.9054 1.0537 1.0584 1.6998 1.7017 11.1943 11.1948 11.5793 11.5822 13.3727 13.3736 14.0177 14.0198 k = 0.4143 0.4305 0.4477 ( 2856 PWs) bands (ev): -19.3596 -19.3588 -16.9437 -16.9378 -16.2913 -16.2861 -16.2041 -16.1979 -6.2669 -6.2649 -5.5452 -5.5392 -3.8384 -3.8333 -3.7602 -3.7567 -1.8220 -1.8194 -1.4305 -1.4213 -1.1097 -1.1046 -0.5855 -0.5795 -0.1764 -0.1736 0.8924 0.8986 1.0656 1.0707 1.6766 1.6786 11.2016 11.2021 11.5879 11.5909 13.3862 13.3872 14.0025 14.0049 k = 0.4214 0.4380 0.4370 ( 2858 PWs) bands (ev): -19.3583 -19.3575 -16.9423 -16.9364 -16.2920 -16.2871 -16.2080 -16.2016 -6.2507 -6.2486 -5.5556 -5.5494 -3.8407 -3.8353 -3.7567 -3.7534 -1.8167 -1.8137 -1.4467 -1.4366 -1.0876 -1.0822 -0.6024 -0.5965 -0.1682 -0.1652 0.8849 0.8916 1.0795 1.0849 1.6503 1.6525 11.2096 11.2101 11.5977 11.6006 13.4023 13.4032 13.9865 13.9891 k = 0.4286 0.4454 0.4262 ( 2860 PWs) bands (ev): -19.3570 -19.3562 -16.9410 -16.9350 -16.2928 -16.2881 -16.2120 -16.2054 -6.2326 -6.2303 -5.5678 -5.5613 -3.8426 -3.8369 -3.7532 -3.7500 -1.8113 -1.8076 -1.4630 -1.4520 -1.0642 -1.0587 -0.6203 -0.6146 -0.1602 -0.1571 0.8780 0.8850 1.0949 1.1004 1.6211 1.6234 11.2183 11.2188 11.6083 11.6114 13.4205 13.4215 13.9693 13.9723 k = 0.4357 0.4528 0.4155 ( 2857 PWs) bands (ev): -19.3556 -19.3548 -16.9397 -16.9335 -16.2936 -16.2892 -16.2161 -16.2093 -6.2127 -6.2102 -5.5815 -5.5747 -3.8441 -3.8382 -3.7498 -3.7468 -1.8057 -1.8014 -1.4789 -1.4671 -1.0402 -1.0346 -0.6389 -0.6334 -0.1527 -0.1496 0.8720 0.8792 1.1112 1.1168 1.5895 1.5920 11.2275 11.2280 11.6198 11.6228 13.4405 13.4417 13.9508 13.9541 k = 0.4429 0.4602 0.4048 ( 2859 PWs) bands (ev): -19.3541 -19.3533 -16.9383 -16.9321 -16.2944 -16.2903 -16.2203 -16.2133 -6.1914 -6.1886 -5.5967 -5.5895 -3.8453 -3.8392 -3.7466 -3.7438 -1.8000 -1.7951 -1.4940 -1.4814 -1.0159 -1.0103 -0.6578 -0.6526 -0.1459 -0.1429 0.8669 0.8743 1.1283 1.1339 1.5557 1.5584 11.2370 11.2375 11.6317 11.6348 13.4619 13.4632 13.9309 13.9346 k = 0.4500 0.4677 0.3941 ( 2861 PWs) bands (ev): -19.3527 -19.3518 -16.9370 -16.9307 -16.2953 -16.2914 -16.2245 -16.2173 -6.1690 -6.1658 -5.6129 -5.6053 -3.8461 -3.8399 -3.7436 -3.7410 -1.7944 -1.7889 -1.5080 -1.4945 -0.9919 -0.9861 -0.6769 -0.6720 -0.1400 -0.1371 0.8630 0.8704 1.1459 1.1515 1.5203 1.5233 11.2467 11.2472 11.6438 11.6469 13.4841 13.4856 13.9097 13.9139 k = 0.4571 0.4751 0.3834 ( 2859 PWs) bands (ev): -19.3513 -19.3504 -16.9355 -16.9292 -16.2961 -16.2926 -16.2287 -16.2214 -6.1459 -6.1424 -5.6297 -5.6217 -3.8466 -3.8403 -3.7410 -3.7385 -1.7890 -1.7827 -1.5205 -1.5063 -0.9684 -0.9624 -0.6958 -0.6911 -0.1351 -0.1324 0.8601 0.8675 1.1638 1.1694 1.4839 1.4871 11.2564 11.2569 11.6558 11.6590 13.5067 13.5085 13.8877 13.8923 k = 0.4643 0.4825 0.3727 ( 2860 PWs) bands (ev): -19.3499 -19.3490 -16.9340 -16.9275 -16.2970 -16.2937 -16.2329 -16.2254 -6.1228 -6.1188 -5.6468 -5.6382 -3.8468 -3.8404 -3.7387 -3.7364 -1.7838 -1.7769 -1.5314 -1.5164 -0.9458 -0.9396 -0.7141 -0.7098 -0.1313 -0.1288 0.8582 0.8656 1.1819 1.1874 1.4469 1.4504 11.2659 11.2664 11.6674 11.6705 13.5289 13.5311 13.8654 13.8706 k = 0.4714 0.4899 0.3620 ( 2862 PWs) bands (ev): -19.3486 -19.3477 -16.9323 -16.9258 -16.2979 -16.2949 -16.2371 -16.2295 -6.1005 -6.0959 -5.6632 -5.6541 -3.8468 -3.8403 -3.7369 -3.7348 -1.7789 -1.7713 -1.5405 -1.5248 -0.9246 -0.9181 -0.7315 -0.7276 -0.1287 -0.1264 0.8570 0.8644 1.2000 1.2054 1.4101 1.4141 11.2749 11.2754 11.6780 11.6812 13.5501 13.5527 13.8440 13.8498 k = 0.4786 0.4973 0.3513 ( 2868 PWs) bands (ev): -19.3474 -19.3465 -16.9304 -16.9238 -16.2988 -16.2961 -16.2411 -16.2334 -6.0799 -6.0748 -5.6780 -5.6683 -3.8465 -3.8399 -3.7356 -3.7336 -1.7743 -1.7662 -1.5476 -1.5314 -0.9054 -0.8985 -0.7473 -0.7438 -0.1274 -0.1254 0.8563 0.8638 1.2179 1.2232 1.3744 1.3788 11.2830 11.2835 11.6874 11.6907 13.5694 13.5726 13.8248 13.8312 k = 0.4857 0.5048 0.3406 ( 2868 PWs) bands (ev): -19.3463 -19.3454 -16.9283 -16.9216 -16.2998 -16.2973 -16.2451 -16.2373 -6.0627 -6.0570 -5.6899 -5.6796 -3.8460 -3.8394 -3.7348 -3.7330 -1.7701 -1.7616 -1.5527 -1.5360 -0.8894 -0.8819 -0.7605 -0.7575 -0.1275 -0.1257 0.8559 0.8633 1.2352 1.2403 1.3409 1.3459 11.2900 11.2905 11.6953 11.6986 13.5861 13.5898 13.8095 13.8164 k = 0.4929 0.5122 0.3299 ( 2866 PWs) bands (ev): -19.3455 -19.3446 -16.9259 -16.9191 -16.3008 -16.2984 -16.2489 -16.2411 -6.0502 -6.0441 -5.6971 -5.6864 -3.8453 -3.8388 -3.7347 -3.7329 -1.7660 -1.7573 -1.5557 -1.5388 -0.8778 -0.8699 -0.7696 -0.7670 -0.1290 -0.1275 0.8552 0.8627 1.2505 1.2554 1.3117 1.3175 11.2954 11.2959 11.7013 11.7046 13.5995 13.6037 13.7995 13.8068 k = 0.5000 0.5196 0.3192 ( 2862 PWs) bands (ev): -19.3448 -19.3440 -16.9231 -16.9163 -16.3019 -16.2995 -16.2526 -16.2448 -6.0443 -6.0381 -5.6980 -5.6872 -3.8446 -3.8381 -3.7352 -3.7335 -1.7621 -1.7533 -1.5567 -1.5399 -0.8725 -0.8645 -0.7728 -0.7705 -0.1322 -0.1308 0.8539 0.8615 1.2571 1.2615 1.2948 1.3010 11.2985 11.2990 11.7055 11.7088 13.6097 13.6141 13.7961 13.8033 k = 0.5000 0.5196 0.3192 ( 2862 PWs) bands (ev): -19.3448 -19.3440 -16.9231 -16.9163 -16.3019 -16.2995 -16.2526 -16.2448 -6.0443 -6.0381 -5.6980 -5.6872 -3.8446 -3.8381 -3.7352 -3.7335 -1.7621 -1.7533 -1.5567 -1.5399 -0.8725 -0.8645 -0.7728 -0.7705 -0.1322 -0.1308 0.8539 0.8615 1.2571 1.2615 1.2948 1.3010 11.2985 11.2990 11.7055 11.7088 13.6097 13.6141 13.7961 13.8033 k = 0.5000 0.5196 0.3047 ( 2858 PWs) bands (ev): -19.3442 -19.3433 -16.9191 -16.9123 -16.3033 -16.3009 -16.2574 -16.2497 -6.0414 -6.0352 -5.6945 -5.6837 -3.8431 -3.8366 -3.7363 -3.7346 -1.7561 -1.7473 -1.5570 -1.5403 -0.8703 -0.8625 -0.7735 -0.7713 -0.1388 -0.1373 0.8512 0.8588 1.2534 1.2578 1.2891 1.2948 11.3002 11.3006 11.7091 11.7124 13.6247 13.6290 13.7983 13.8054 k = 0.5000 0.5196 0.2902 ( 2862 PWs) bands (ev): -19.3435 -19.3426 -16.9150 -16.9083 -16.3047 -16.3023 -16.2623 -16.2546 -6.0387 -6.0326 -5.6914 -5.6808 -3.8406 -3.8342 -3.7372 -3.7355 -1.7487 -1.7400 -1.5574 -1.5409 -0.8689 -0.8613 -0.7755 -0.7734 -0.1475 -0.1460 0.8476 0.8552 1.2517 1.2560 1.2851 1.2903 11.3004 11.3008 11.7114 11.7146 13.6456 13.6498 13.8056 13.8123 k = 0.5000 0.5196 0.2757 ( 2858 PWs) bands (ev): -19.3428 -19.3420 -16.9110 -16.9043 -16.3061 -16.3037 -16.2670 -16.2594 -6.0361 -6.0301 -5.6887 -5.6783 -3.8371 -3.8308 -3.7378 -3.7361 -1.7401 -1.7315 -1.5580 -1.5417 -0.8684 -0.8609 -0.7785 -0.7766 -0.1581 -0.1567 0.8432 0.8507 1.2518 1.2560 1.2826 1.2873 11.2992 11.2996 11.7124 11.7155 13.6722 13.6763 13.8177 13.8241 k = 0.5000 0.5196 0.2612 ( 2858 PWs) bands (ev): -19.3422 -19.3413 -16.9070 -16.9003 -16.3075 -16.3051 -16.2717 -16.2643 -6.0338 -6.0279 -5.6863 -5.6762 -3.8328 -3.8266 -3.7382 -3.7365 -1.7302 -1.7217 -1.5586 -1.5426 -0.8687 -0.8612 -0.7827 -0.7810 -0.1705 -0.1692 0.8382 0.8454 1.2535 1.2576 1.2818 1.2859 11.2967 11.2971 11.7121 11.7151 13.7045 13.7085 13.8346 13.8407 k = 0.5000 0.5196 0.2466 ( 2854 PWs) bands (ev): -19.3415 -19.3407 -16.9031 -16.8965 -16.3088 -16.3064 -16.2763 -16.2690 -6.0316 -6.0259 -5.6844 -5.6745 -3.8275 -3.8216 -3.7384 -3.7368 -1.7192 -1.7108 -1.5593 -1.5437 -0.8698 -0.8623 -0.7879 -0.7865 -0.1846 -0.1834 0.8326 0.8396 1.2567 1.2607 1.2824 1.2859 11.2930 11.2934 11.7106 11.7135 13.7423 13.7461 13.8563 13.8619 k = 0.5000 0.5196 0.2321 ( 2846 PWs) bands (ev): -19.3409 -19.3401 -16.8992 -16.8927 -16.3101 -16.3077 -16.2807 -16.2737 -6.0296 -6.0241 -5.6827 -5.6732 -3.8216 -3.8159 -3.7384 -3.7368 -1.7071 -1.6988 -1.5601 -1.5449 -0.8718 -0.8642 -0.7941 -0.7929 -0.2000 -0.1989 0.8266 0.8333 1.2611 1.2649 1.2843 1.2872 11.2884 11.2887 11.7082 11.7109 13.7852 13.7888 13.8824 13.8875 k = 0.5000 0.5196 0.2176 ( 2848 PWs) bands (ev): -19.3403 -19.3396 -16.8954 -16.8891 -16.3114 -16.3090 -16.2850 -16.2782 -6.0278 -6.0226 -5.6814 -5.6723 -3.8151 -3.8096 -3.7382 -3.7366 -1.6939 -1.6858 -1.5610 -1.5462 -0.8744 -0.8668 -0.8012 -0.8003 -0.2165 -0.2155 0.8205 0.8267 1.2665 1.2701 1.2873 1.2896 11.2830 11.2832 11.7048 11.7074 13.8330 13.8363 13.9128 13.9174 k = 0.5000 0.5196 0.2031 ( 2848 PWs) bands (ev): -19.3397 -19.3390 -16.8917 -16.8856 -16.3126 -16.3102 -16.2891 -16.2827 -6.0262 -6.0212 -5.6804 -5.6718 -3.8080 -3.8028 -3.7378 -3.7364 -1.6798 -1.6719 -1.5619 -1.5477 -0.8778 -0.8700 -0.8093 -0.8083 -0.2338 -0.2329 0.8142 0.8200 1.2726 1.2761 1.2912 1.2930 11.2769 11.2771 11.7008 11.7032 13.8854 13.8881 13.9476 13.9513 k = 0.5000 0.5196 0.1886 ( 2840 PWs) bands (ev): -19.3392 -19.3385 -16.8881 -16.8822 -16.3137 -16.3113 -16.2929 -16.2869 -6.0247 -6.0200 -5.6797 -5.6715 -3.8006 -3.7956 -3.7373 -3.7359 -1.6649 -1.6572 -1.5628 -1.5492 -0.8817 -0.8739 -0.8182 -0.8169 -0.2515 -0.2507 0.8080 0.8133 1.2793 1.2826 1.2958 1.2972 11.2703 11.2705 11.6962 11.6984 13.9417 13.9434 13.9869 13.9894 k = 0.5000 0.5196 0.1741 ( 2840 PWs) bands (ev): -19.3387 -19.3380 -16.8846 -16.8790 -16.3148 -16.3124 -16.2966 -16.2910 -6.0235 -6.0190 -5.6792 -5.6715 -3.7929 -3.7882 -3.7367 -3.7354 -1.6494 -1.6419 -1.5638 -1.5509 -0.8861 -0.8782 -0.8278 -0.8262 -0.2694 -0.2687 0.8019 0.8068 1.2862 1.2895 1.3009 1.3021 11.2635 11.2636 11.6911 11.6932 14.0001 14.0011 14.0315 14.0323 k = 0.5000 0.5196 0.1596 ( 2836 PWs) bands (ev): -19.3382 -19.3376 -16.8813 -16.8760 -16.3159 -16.3135 -16.2999 -16.2949 -6.0223 -6.0181 -5.6789 -5.6717 -3.7851 -3.7808 -3.7360 -3.7348 -1.6334 -1.6261 -1.5647 -1.5526 -0.8909 -0.8831 -0.8379 -0.8360 -0.2871 -0.2865 0.7961 0.8005 1.2933 1.2964 1.3063 1.3076 11.2565 11.2566 11.6859 11.6878 14.0551 14.0594 14.0818 14.0859 k = 0.5000 0.5196 0.1451 ( 2834 PWs) bands (ev): -19.3377 -19.3372 -16.8782 -16.8733 -16.3169 -16.3145 -16.3030 -16.2985 -6.0213 -6.0174 -5.6787 -5.6721 -3.7774 -3.7734 -3.7353 -3.7342 -1.6171 -1.6102 -1.5656 -1.5543 -0.8959 -0.8882 -0.8484 -0.8462 -0.3042 -0.3038 0.7906 0.7946 1.3002 1.3034 1.3119 1.3133 11.2496 11.2497 11.6806 11.6823 14.1067 14.1122 14.1433 14.1488 k = 0.5000 0.5196 0.1306 ( 2832 PWs) bands (ev): -19.3373 -19.3368 -16.8753 -16.8707 -16.3179 -16.3154 -16.3058 -16.3019 -6.0204 -6.0169 -5.6786 -5.6726 -3.7698 -3.7662 -3.7345 -3.7335 -1.6008 -1.5943 -1.5664 -1.5560 -0.9010 -0.8936 -0.8591 -0.8567 -0.3206 -0.3202 0.7855 0.7891 1.3070 1.3101 1.3174 1.3190 11.2428 11.2429 11.6753 11.6768 14.1578 14.1632 14.2117 14.2171 k = 0.5000 0.5196 0.1161 ( 2834 PWs) bands (ev): -19.3369 -19.3365 -16.8726 -16.8684 -16.3188 -16.3163 -16.3082 -16.3049 -6.0196 -6.0165 -5.6787 -5.6733 -3.7626 -3.7593 -3.7337 -3.7328 -1.5849 -1.5788 -1.5667 -1.5576 -0.9061 -0.8990 -0.8699 -0.8674 -0.3358 -0.3355 0.7809 0.7840 1.3134 1.3165 1.3228 1.3247 11.2364 11.2365 11.6702 11.6716 14.2100 14.2150 14.2831 14.2883 k = 0.5000 0.5196 0.1016 ( 2838 PWs) bands (ev): -19.3366 -19.3362 -16.8701 -16.8664 -16.3197 -16.3172 -16.3103 -16.3077 -6.0189 -6.0161 -5.6787 -5.6740 -3.7559 -3.7530 -3.7329 -3.7322 -1.5719 -1.5669 -1.5628 -1.5582 -0.9110 -0.9043 -0.8805 -0.8780 -0.3497 -0.3495 0.7767 0.7794 1.3194 1.3223 1.3280 1.3299 11.2305 11.2306 11.6654 11.6666 14.2634 14.2681 14.3557 14.3607 k = 0.5000 0.5196 0.0871 ( 2844 PWs) bands (ev): -19.3363 -19.3359 -16.8679 -16.8647 -16.3206 -16.3181 -16.3121 -16.3101 -6.0184 -6.0159 -5.6788 -5.6747 -3.7498 -3.7472 -3.7322 -3.7315 -1.5698 -1.5624 -1.5527 -1.5481 -0.9156 -0.9094 -0.8906 -0.8882 -0.3622 -0.3619 0.7731 0.7754 1.3248 1.3274 1.3329 1.3348 11.2251 11.2252 11.6611 11.6621 14.3177 14.3224 14.4282 14.4330 k = 0.5000 0.5196 0.0725 ( 2846 PWs) bands (ev): -19.3360 -19.3357 -16.8659 -16.8632 -16.3213 -16.3189 -16.3134 -16.3121 -6.0178 -6.0158 -5.6789 -5.6754 -3.7444 -3.7422 -3.7314 -3.7309 -1.5699 -1.5635 -1.5397 -1.5354 -0.9198 -0.9143 -0.8999 -0.8976 -0.3729 -0.3727 0.7700 0.7719 1.3295 1.3318 1.3373 1.3390 11.2204 11.2204 11.6573 11.6581 14.3724 14.3772 14.4986 14.5031 k = 0.5000 0.5196 0.0580 ( 2846 PWs) bands (ev): -19.3358 -19.3356 -16.8643 -16.8621 -16.3220 -16.3198 -16.3145 -16.3136 -6.0174 -6.0158 -5.6789 -5.6761 -3.7399 -3.7381 -3.7307 -3.7303 -1.5701 -1.5649 -1.5278 -1.5243 -0.9236 -0.9188 -0.9079 -0.9058 -0.3818 -0.3816 0.7675 0.7690 1.3336 1.3355 1.3412 1.3426 11.2164 11.2165 11.6540 11.6547 14.4269 14.4320 14.5644 14.5685 k = 0.5000 0.5196 0.0435 ( 2858 PWs) bands (ev): -19.3356 -19.3354 -16.8629 -16.8612 -16.3224 -16.3207 -16.3153 -16.3147 -6.0170 -6.0158 -5.6789 -5.6768 -3.7365 -3.7351 -3.7299 -3.7296 -1.5701 -1.5662 -1.5179 -1.5151 -0.9269 -0.9230 -0.9143 -0.9124 -0.3888 -0.3887 0.7656 0.7667 1.3368 1.3383 1.3443 1.3454 11.2133 11.2133 11.6515 11.6520 14.4799 14.4853 14.6223 14.6259 k = 0.5000 0.5196 0.0290 ( 2854 PWs) bands (ev): -19.3355 -19.3354 -16.8618 -16.8607 -16.3227 -16.3214 -16.3158 -16.3155 -6.0167 -6.0159 -5.6787 -5.6773 -3.7341 -3.7332 -3.7291 -3.7289 -1.5700 -1.5673 -1.5104 -1.5085 -0.9295 -0.9268 -0.9185 -0.9171 -0.3938 -0.3937 0.7643 0.7650 1.3393 1.3403 1.3467 1.3474 11.2110 11.2110 11.6496 11.6500 14.5296 14.5352 14.6682 14.6710 k = 0.5000 0.5196 0.0145 ( 2850 PWs) bands (ev): -19.3354 -19.3353 -16.8611 -16.8605 -16.3227 -16.3221 -16.3161 -16.3159 -6.0164 -6.0160 -5.6785 -5.6778 -3.7328 -3.7324 -3.7283 -3.7282 -1.5696 -1.5683 -1.5055 -1.5045 -0.9310 -0.9297 -0.9207 -0.9199 -0.3968 -0.3968 0.7636 0.7639 1.3408 1.3413 1.3482 1.3486 11.2096 11.2096 11.6486 11.6487 14.5714 14.5760 14.6977 14.6995 k = 0.5000 0.5196 0.0000 ( 2850 PWs) bands (ev): -19.3353 -19.3353 -16.8606 -16.8606 -16.3225 -16.3225 -16.3161 -16.3161 -6.0162 -6.0162 -5.6782 -5.6782 -3.7323 -3.7323 -3.7280 -3.7280 -1.5691 -1.5691 -1.5035 -1.5035 -0.9311 -0.9311 -0.9211 -0.9211 -0.3978 -0.3978 0.7634 0.7634 1.3415 1.3415 1.3488 1.3488 11.2092 11.2092 11.6483 11.6483 14.5923 14.5923 14.7061 14.7061 k = 0.0000 0.0000 0.6939 ( 2870 PWs) bands (ev): -19.3563 -19.3563 -16.9837 -16.9837 -16.2751 -16.2751 -16.1690 -16.1690 -6.1157 -6.1157 -5.8068 -5.8068 -3.7074 -3.7074 -3.6803 -3.6803 -1.6113 -1.6113 -1.5784 -1.5784 -1.0301 -1.0301 -1.0099 -1.0099 -0.2700 -0.2700 0.8071 0.8071 1.5658 1.5658 1.5899 1.5899 11.0719 11.0719 11.4738 11.4738 14.4147 14.4147 14.5515 14.5515 k = 0.0104 0.0108 0.6939 ( 2866 PWs) bands (ev): -19.3563 -19.3563 -16.9839 -16.9835 -16.2754 -16.2748 -16.1691 -16.1690 -6.1158 -6.1154 -5.8070 -5.8063 -3.7076 -3.7075 -3.6810 -3.6807 -1.6134 -1.6125 -1.5792 -1.5777 -1.0289 -1.0278 -1.0095 -1.0083 -0.2696 -0.2696 0.8072 0.8074 1.5649 1.5654 1.5892 1.5894 11.0725 11.0726 11.4744 11.4745 14.4140 14.4149 14.5511 14.5513 k = 0.0208 0.0217 0.6939 ( 2870 PWs) bands (ev): -19.3564 -19.3563 -16.9841 -16.9832 -16.2757 -16.2746 -16.1692 -16.1689 -6.1157 -6.1149 -5.8067 -5.8054 -3.7081 -3.7078 -3.6829 -3.6823 -1.6186 -1.6168 -1.5802 -1.5772 -1.0243 -1.0222 -1.0072 -1.0049 -0.2684 -0.2683 0.8076 0.8080 1.5627 1.5637 1.5872 1.5876 11.0744 11.0745 11.4762 11.4765 14.4128 14.4147 14.5499 14.5502 k = 0.0312 0.0325 0.6939 ( 2870 PWs) bands (ev): -19.3564 -19.3562 -16.9843 -16.9829 -16.2760 -16.2743 -16.1692 -16.1689 -6.1154 -6.1142 -5.8061 -5.8041 -3.7088 -3.7084 -3.6859 -3.6851 -1.6266 -1.6240 -1.5813 -1.5768 -1.0167 -1.0134 -1.0029 -0.9997 -0.2663 -0.2661 0.8084 0.8090 1.5592 1.5607 1.5840 1.5846 11.0776 11.0776 11.4792 11.4797 14.4111 14.4139 14.5474 14.5479 k = 0.0417 0.0433 0.6939 ( 2870 PWs) bands (ev): -19.3564 -19.3562 -16.9845 -16.9827 -16.2764 -16.2741 -16.1693 -16.1688 -6.1149 -6.1133 -5.8052 -5.8025 -3.7098 -3.7092 -3.6900 -3.6889 -1.6371 -1.6338 -1.5825 -1.5766 -1.0070 -1.0022 -0.9962 -0.9925 -0.2634 -0.2631 0.8095 0.8104 1.5545 1.5564 1.5795 1.5804 11.0819 11.0819 11.4834 11.4841 14.4088 14.4125 14.5426 14.5434 k = 0.0521 0.0541 0.6939 ( 2870 PWs) bands (ev): -19.3564 -19.3561 -16.9846 -16.9824 -16.2767 -16.2740 -16.1694 -16.1688 -6.1143 -6.1123 -5.8039 -5.8006 -3.7110 -3.7103 -3.6950 -3.6937 -1.6497 -1.6457 -1.5838 -1.5766 -0.9967 -0.9897 -0.9861 -0.9828 -0.2596 -0.2593 0.8109 0.8121 1.5486 1.5510 1.5740 1.5751 11.0874 11.0875 11.4888 11.4896 14.4058 14.4104 14.5340 14.5351 k = 0.0625 0.0650 0.6939 ( 2870 PWs) bands (ev): -19.3565 -19.3561 -16.9847 -16.9821 -16.2771 -16.2738 -16.1695 -16.1688 -6.1135 -6.1111 -5.8023 -5.7983 -3.7126 -3.7116 -3.7009 -3.6994 -1.6638 -1.6593 -1.5851 -1.5767 -0.9865 -0.9779 -0.9726 -0.9693 -0.2550 -0.2546 0.8127 0.8141 1.5415 1.5444 1.5674 1.5687 11.0940 11.0941 11.4953 11.4963 14.4020 14.4073 14.5189 14.5205 k = 0.0729 0.0758 0.6939 ( 2858 PWs) bands (ev): -19.3565 -19.3561 -16.9848 -16.9818 -16.2775 -16.2737 -16.1696 -16.1688 -6.1125 -6.1098 -5.8004 -5.7958 -3.7148 -3.7132 -3.7071 -3.7058 -1.6791 -1.6740 -1.5864 -1.5769 -0.9761 -0.9664 -0.9568 -0.9530 -0.2495 -0.2491 0.8149 0.8165 1.5334 1.5369 1.5598 1.5613 11.1016 11.1017 11.5028 11.5039 14.3970 14.4031 14.4937 14.4959 k = 0.0833 0.0866 0.6939 ( 2858 PWs) bands (ev): -19.3565 -19.3560 -16.9849 -16.9815 -16.2779 -16.2736 -16.1697 -16.1688 -6.1115 -6.1083 -5.7982 -5.7930 -3.7187 -3.7157 -3.7125 -3.7122 -1.6951 -1.6896 -1.5878 -1.5773 -0.9649 -0.9544 -0.9397 -0.9354 -0.2433 -0.2429 0.8173 0.8192 1.5244 1.5283 1.5513 1.5530 11.1101 11.1102 11.5111 11.5125 14.3905 14.3971 14.4553 14.4582 k = 0.0938 0.0974 0.6939 ( 2848 PWs) bands (ev): -19.3565 -19.3560 -16.9850 -16.9811 -16.2783 -16.2735 -16.1698 -16.1687 -6.1103 -6.1068 -5.7958 -5.7900 -3.7254 -3.7219 -3.7157 -3.7157 -1.7114 -1.7055 -1.5891 -1.5777 -0.9530 -0.9417 -0.9221 -0.9174 -0.2363 -0.2358 0.8200 0.8222 1.5146 1.5190 1.5421 1.5440 11.1194 11.1196 11.5203 11.5219 14.3814 14.3886 14.4041 14.4079 k = 0.1042 0.1083 0.6939 ( 2844 PWs) bands (ev): -19.3565 -19.3559 -16.9851 -16.9808 -16.2787 -16.2734 -16.1699 -16.1687 -6.1090 -6.1052 -5.7933 -5.7869 -3.7336 -3.7299 -3.7181 -3.7178 -1.7277 -1.7216 -1.5904 -1.5782 -0.9404 -0.9285 -0.9043 -0.8993 -0.2287 -0.2282 0.8230 0.8255 1.5040 1.5090 1.5323 1.5344 11.1295 11.1296 11.5302 11.5319 14.3438 14.3466 14.3709 14.3765 k = 0.1146 0.1191 0.6939 ( 2844 PWs) bands (ev): -19.3565 -19.3559 -16.9851 -16.9805 -16.2791 -16.2733 -16.1700 -16.1688 -6.1077 -6.1035 -5.7906 -5.7837 -3.7422 -3.7383 -3.7203 -3.7198 -1.7438 -1.7374 -1.5917 -1.5787 -0.9275 -0.9149 -0.8869 -0.8816 -0.2204 -0.2199 0.8263 0.8290 1.4929 1.4984 1.5220 1.5242 11.1400 11.1402 11.5406 11.5425 14.2791 14.2826 14.3539 14.3589 k = 0.1250 0.1299 0.6939 ( 2852 PWs) bands (ev): -19.3565 -19.3559 -16.9852 -16.9802 -16.2794 -16.2733 -16.1701 -16.1688 -6.1063 -6.1019 -5.7879 -5.7804 -3.7511 -3.7470 -3.7224 -3.7218 -1.7595 -1.7528 -1.5929 -1.5793 -0.9144 -0.9012 -0.8700 -0.8645 -0.2117 -0.2111 0.8297 0.8327 1.4814 1.4874 1.5113 1.5137 11.1510 11.1512 11.5514 11.5535 14.2133 14.2171 14.3313 14.3344 k = 0.1354 0.1407 0.6939 ( 2858 PWs) bands (ev): -19.3565 -19.3558 -16.9852 -16.9800 -16.2798 -16.2733 -16.1702 -16.1688 -6.1050 -6.1002 -5.7851 -5.7771 -3.7600 -3.7556 -3.7245 -3.7238 -1.7744 -1.7675 -1.5940 -1.5798 -0.9012 -0.8876 -0.8540 -0.8483 -0.2026 -0.2020 0.8333 0.8366 1.4697 1.4762 1.5005 1.5031 11.1621 11.1624 11.5624 11.5646 14.1488 14.1527 14.3024 14.3030 k = 0.1458 0.1516 0.6939 ( 2862 PWs) bands (ev): -19.3565 -19.3558 -16.9852 -16.9797 -16.2802 -16.2733 -16.1703 -16.1688 -6.1036 -6.0986 -5.7824 -5.7739 -3.7687 -3.7641 -3.7266 -3.7258 -1.7885 -1.7815 -1.5951 -1.5804 -0.8883 -0.8743 -0.8390 -0.8332 -0.1932 -0.1927 0.8370 0.8407 1.4580 1.4650 1.4897 1.4925 11.1733 11.1736 11.5734 11.5758 14.0870 14.0910 14.2667 14.2683 k = 0.1562 0.1624 0.6939 ( 2856 PWs) bands (ev): -19.3565 -19.3558 -16.9852 -16.9794 -16.2805 -16.2732 -16.1704 -16.1688 -6.1023 -6.0970 -5.7797 -5.7708 -3.7771 -3.7722 -3.7286 -3.7276 -1.8016 -1.7944 -1.5960 -1.5809 -0.8759 -0.8614 -0.8252 -0.8192 -0.1838 -0.1833 0.8407 0.8447 1.4465 1.4540 1.4792 1.4821 11.1844 11.1847 11.5842 11.5868 14.0289 14.0330 14.2281 14.2316 k = 0.1667 0.1732 0.6939 ( 2856 PWs) bands (ev): -19.3565 -19.3557 -16.9852 -16.9792 -16.2808 -16.2732 -16.1705 -16.1688 -6.1010 -6.0956 -5.7771 -5.7678 -3.7850 -3.7800 -3.7305 -3.7295 -1.8137 -1.8063 -1.5969 -1.5814 -0.8641 -0.8493 -0.8127 -0.8066 -0.1746 -0.1741 0.8444 0.8488 1.4353 1.4434 1.4691 1.4721 11.1950 11.1954 11.5947 11.5974 13.9754 13.9795 14.1896 14.1946 k = 0.1771 0.1840 0.6939 ( 2844 PWs) bands (ev): -19.3565 -19.3557 -16.9852 -16.9790 -16.2811 -16.2732 -16.1706 -16.1688 -6.0999 -6.0942 -5.7747 -5.7651 -3.7923 -3.7871 -3.7322 -3.7311 -1.8245 -1.8170 -1.5976 -1.5819 -0.8531 -0.8381 -0.8016 -0.7954 -0.1658 -0.1653 0.8480 0.8527 1.4248 1.4333 1.4596 1.4627 11.2051 11.2055 11.6046 11.6075 13.9269 13.9310 14.1531 14.1591 k = 0.1875 0.1949 0.6939 ( 2842 PWs) bands (ev): -19.3565 -19.3557 -16.9852 -16.9788 -16.2813 -16.2732 -16.1707 -16.1689 -6.0988 -6.0929 -5.7725 -5.7626 -3.7990 -3.7935 -3.7338 -3.7326 -1.8340 -1.8264 -1.5983 -1.5823 -0.8432 -0.8280 -0.7920 -0.7857 -0.1575 -0.1571 0.8514 0.8564 1.4151 1.4241 1.4509 1.4541 11.2143 11.2148 11.6137 11.6167 13.8839 13.8881 14.1198 14.1265 k = 0.1979 0.2057 0.6939 ( 2842 PWs) bands (ev): -19.3565 -19.3556 -16.9852 -16.9786 -16.2815 -16.2733 -16.1707 -16.1689 -6.0979 -6.0918 -5.7706 -5.7604 -3.8048 -3.7992 -3.7352 -3.7340 -1.8421 -1.8345 -1.5988 -1.5827 -0.8345 -0.8191 -0.7838 -0.7775 -0.1501 -0.1497 0.8545 0.8597 1.4064 1.4158 1.4432 1.4465 11.2226 11.2231 11.6217 11.6249 13.8469 13.8512 14.0905 14.0978 k = 0.2083 0.2165 0.6939 ( 2850 PWs) bands (ev): -19.3565 -19.3556 -16.9852 -16.9785 -16.2817 -16.2733 -16.1708 -16.1689 -6.0971 -6.0909 -5.7690 -5.7585 -3.8097 -3.8039 -3.7363 -3.7351 -1.8489 -1.8412 -1.5993 -1.5830 -0.8272 -0.8116 -0.7771 -0.7707 -0.1437 -0.1433 0.8572 0.8627 1.3989 1.4087 1.4366 1.4400 11.2296 11.2302 11.6287 11.6319 13.8161 13.8204 14.0658 14.0735 k = 0.2188 0.2273 0.6939 ( 2852 PWs) bands (ev): -19.3565 -19.3556 -16.9852 -16.9784 -16.2818 -16.2733 -16.1708 -16.1689 -6.0964 -6.0902 -5.7677 -5.7570 -3.8135 -3.8077 -3.7373 -3.7360 -1.8542 -1.8464 -1.5997 -1.5832 -0.8213 -0.8057 -0.7719 -0.7655 -0.1385 -0.1381 0.8594 0.8651 1.3929 1.4030 1.4313 1.4347 11.2353 11.2359 11.6342 11.6375 13.7919 13.7963 14.0462 14.0541 k = 0.2292 0.2382 0.6939 ( 2858 PWs) bands (ev): -19.3565 -19.3556 -16.9852 -16.9783 -16.2819 -16.2733 -16.1708 -16.1689 -6.0960 -6.0897 -5.7667 -5.7560 -3.8164 -3.8105 -3.7379 -3.7367 -1.8580 -1.8502 -1.5999 -1.5834 -0.8171 -0.8014 -0.7682 -0.7618 -0.1347 -0.1343 0.8610 0.8669 1.3885 1.3988 1.4274 1.4309 11.2395 11.2400 11.6383 11.6417 13.7744 13.7788 14.0320 14.0401 k = 0.2396 0.2490 0.6939 ( 2858 PWs) bands (ev): -19.3565 -19.3556 -16.9852 -16.9783 -16.2820 -16.2733 -16.1709 -16.1689 -6.0957 -6.0894 -5.7662 -5.7553 -3.8181 -3.8121 -3.7384 -3.7371 -1.8603 -1.8524 -1.6001 -1.5835 -0.8145 -0.7988 -0.7660 -0.7595 -0.1324 -0.1320 0.8620 0.8680 1.3858 1.3962 1.4250 1.4286 11.2420 11.2426 11.6408 11.6442 13.7639 13.7683 14.0233 14.0316 k = 0.2500 0.2598 0.6939 ( 2856 PWs) bands (ev): -19.3565 -19.3556 -16.9852 -16.9782 -16.2820 -16.2733 -16.1709 -16.1689 -6.0956 -6.0893 -5.7660 -5.7551 -3.8187 -3.8127 -3.7385 -3.7372 -1.8610 -1.8532 -1.6001 -1.5835 -0.8137 -0.7979 -0.7652 -0.7588 -0.1316 -0.1312 0.8624 0.8684 1.3849 1.3953 1.4243 1.4278 11.2429 11.2434 11.6416 11.6451 13.7604 13.7648 14.0205 14.0287 Writing output data file AlPO4.save init_run : 2.56s CPU 12.35s WALL ( 1 calls) electrons : 596.61s CPU 605.61s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.38s CPU 1.98s WALL ( 1 calls) Called by electrons: c_bands : 596.58s CPU 605.12s WALL ( 1 calls) v_of_rho : 0.13s CPU 0.94s WALL ( 1 calls) v_h : 0.00s CPU 0.05s WALL ( 1 calls) v_xc : 0.12s CPU 0.55s WALL ( 1 calls) newd : 0.23s CPU 0.45s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.08s WALL ( 354 calls) cegterg : 574.92s CPU 580.85s WALL ( 1253 calls) Called by sum_band: Called by *egterg: h_psi : 232.79s CPU 245.24s WALL ( 23859 calls) s_psi : 23.07s CPU 24.38s WALL ( 23859 calls) g_psi : 0.44s CPU 0.53s WALL ( 22252 calls) cdiaghg : 236.30s CPU 232.32s WALL ( 22606 calls) cegterg:over : 45.13s CPU 39.86s WALL ( 22252 calls) cegterg:upda : 4.41s CPU 9.13s WALL ( 22252 calls) cegterg:last : 4.67s CPU 5.78s WALL ( 2932 calls) Called by h_psi: h_psi:vloc : 181.06s CPU 192.33s WALL ( 23859 calls) h_psi:vnl : 51.60s CPU 52.29s WALL ( 23859 calls) add_vuspsi : 13.61s CPU 19.17s WALL ( 23859 calls) General routines calbec : 37.92s CPU 32.99s WALL ( 23859 calls) fft : 0.73s CPU 1.38s WALL ( 19 calls) ffts : 0.07s CPU 0.49s WALL ( 4 calls) fftw : 170.90s CPU 178.62s WALL ( 1364196 calls) interpolate : 0.09s CPU 0.51s WALL ( 4 calls) davcio : 0.03s CPU 0.77s WALL ( 708 calls) Parallel routines fft_scatter : 121.50s CPU 125.59s WALL ( 1364219 calls) PWSCF : 10m46.99s CPU 11m56.81s WALL This run was terminated on: 19:47: 7 12Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=