Program PWSCF v.5.1.1 starts on 3Nov2015 at 20:30:50 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: ./FexSiPx4.save/ file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized 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 35 27 8 1246 838 134 Max 36 28 9 1253 858 137 Sum 1719 1327 391 60007 40803 6505 bravais-lattice index = 14 lattice parameter (alat) = 9.2145 a.u. unit-cell volume = 968.2931 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 238.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.214493 celldm(2)= 1.137220 celldm(3)= 1.243678 celldm(4)= 0.081417 celldm(5)= -0.368125 celldm(6)= -0.334958 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.380921 1.071526 0.000000 ) a(3) = ( -0.457829 -0.055291 1.155020 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.355494 0.413399 ) b(2) = ( 0.000000 0.933248 0.044675 ) b(3) = ( 0.000000 0.000000 0.865786 ) PseudoPot. # 1 for Fe read from file: /home/autes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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. # 2 for Si read from file: /home/autes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients 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 Fe 8.00 55.84500 Fe( 1.00) Si 4.00 28.08550 Si( 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= 277 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 -0.4666240 -0.0223375), wk = 0.0036101 k( 2) = ( 0.0000000 -0.4515716 -0.0216169), wk = 0.0036101 k( 3) = ( 0.0000000 -0.4365193 -0.0208964), wk = 0.0036101 k( 4) = ( 0.0000000 -0.4214669 -0.0201758), wk = 0.0036101 k( 5) = ( 0.0000000 -0.4064145 -0.0194552), wk = 0.0036101 k( 6) = ( 0.0000000 -0.3913621 -0.0187347), wk = 0.0036101 k( 7) = ( 0.0000000 -0.3763097 -0.0180141), wk = 0.0036101 k( 8) = ( 0.0000000 -0.3612573 -0.0172935), wk = 0.0036101 k( 9) = ( 0.0000000 -0.3462049 -0.0165730), wk = 0.0036101 k( 10) = ( 0.0000000 -0.3311525 -0.0158524), wk = 0.0036101 k( 11) = ( 0.0000000 -0.3161002 -0.0151319), wk = 0.0036101 k( 12) = ( 0.0000000 -0.3010478 -0.0144113), wk = 0.0036101 k( 13) = ( 0.0000000 -0.2859954 -0.0136907), wk = 0.0036101 k( 14) = ( 0.0000000 -0.2709430 -0.0129702), wk = 0.0036101 k( 15) = ( 0.0000000 -0.2558906 -0.0122496), wk = 0.0036101 k( 16) = ( 0.0000000 -0.2408382 -0.0115290), wk = 0.0036101 k( 17) = ( 0.0000000 -0.2257858 -0.0108085), wk = 0.0036101 k( 18) = ( 0.0000000 -0.2107334 -0.0100879), wk = 0.0036101 k( 19) = ( 0.0000000 -0.1956810 -0.0093673), wk = 0.0036101 k( 20) = ( 0.0000000 -0.1806287 -0.0086468), wk = 0.0036101 k( 21) = ( 0.0000000 -0.1655763 -0.0079262), wk = 0.0036101 k( 22) = ( 0.0000000 -0.1505239 -0.0072056), wk = 0.0036101 k( 23) = ( 0.0000000 -0.1354715 -0.0064851), wk = 0.0036101 k( 24) = ( 0.0000000 -0.1204191 -0.0057645), wk = 0.0036101 k( 25) = ( 0.0000000 -0.1053667 -0.0050440), wk = 0.0036101 k( 26) = ( 0.0000000 -0.0903143 -0.0043234), wk = 0.0036101 k( 27) = ( 0.0000000 -0.0752619 -0.0036028), wk = 0.0036101 k( 28) = ( 0.0000000 -0.0602096 -0.0028823), wk = 0.0036101 k( 29) = ( 0.0000000 -0.0451572 -0.0021617), wk = 0.0036101 k( 30) = ( 0.0000000 -0.0301048 -0.0014411), wk = 0.0036101 k( 31) = ( 0.0000000 -0.0150524 -0.0007206), wk = 0.0036101 k( 32) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0036101 k( 33) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0036101 k( 34) = ( 0.0135135 0.0048040 0.0055865), wk = 0.0036101 k( 35) = ( 0.0270270 0.0096079 0.0111729), wk = 0.0036101 k( 36) = ( 0.0405405 0.0144119 0.0167594), wk = 0.0036101 k( 37) = ( 0.0540540 0.0192159 0.0223459), wk = 0.0036101 k( 38) = ( 0.0675676 0.0240199 0.0279324), wk = 0.0036101 k( 39) = ( 0.0810811 0.0288238 0.0335188), wk = 0.0036101 k( 40) = ( 0.0945946 0.0336278 0.0391053), wk = 0.0036101 k( 41) = ( 0.1081081 0.0384318 0.0446918), wk = 0.0036101 k( 42) = ( 0.1216216 0.0432358 0.0502783), wk = 0.0036101 k( 43) = ( 0.1351351 0.0480397 0.0558647), wk = 0.0036101 k( 44) = ( 0.1486486 0.0528437 0.0614512), wk = 0.0036101 k( 45) = ( 0.1621622 0.0576477 0.0670377), wk = 0.0036101 k( 46) = ( 0.1756757 0.0624517 0.0726242), wk = 0.0036101 k( 47) = ( 0.1891892 0.0672556 0.0782106), wk = 0.0036101 k( 48) = ( 0.2027027 0.0720596 0.0837971), wk = 0.0036101 k( 49) = ( 0.2162162 0.0768636 0.0893836), wk = 0.0036101 k( 50) = ( 0.2297297 0.0816676 0.0949701), wk = 0.0036101 k( 51) = ( 0.2432432 0.0864715 0.1005565), wk = 0.0036101 k( 52) = ( 0.2567568 0.0912755 0.1061430), wk = 0.0036101 k( 53) = ( 0.2702703 0.0960795 0.1117295), wk = 0.0036101 k( 54) = ( 0.2837838 0.1008835 0.1173159), wk = 0.0036101 k( 55) = ( 0.2972973 0.1056874 0.1229024), wk = 0.0036101 k( 56) = ( 0.3108108 0.1104914 0.1284889), wk = 0.0036101 k( 57) = ( 0.3243243 0.1152954 0.1340754), wk = 0.0036101 k( 58) = ( 0.3378378 0.1200994 0.1396618), wk = 0.0036101 k( 59) = ( 0.3513514 0.1249033 0.1452483), wk = 0.0036101 k( 60) = ( 0.3648649 0.1297073 0.1508348), wk = 0.0036101 k( 61) = ( 0.3783784 0.1345113 0.1564213), wk = 0.0036101 k( 62) = ( 0.3918919 0.1393153 0.1620077), wk = 0.0036101 k( 63) = ( 0.4054054 0.1441192 0.1675942), wk = 0.0036101 k( 64) = ( 0.4189189 0.1489232 0.1731807), wk = 0.0036101 k( 65) = ( 0.4324324 0.1537272 0.1787672), wk = 0.0036101 k( 66) = ( 0.4459459 0.1585312 0.1843536), wk = 0.0036101 k( 67) = ( 0.4594595 0.1633351 0.1899401), wk = 0.0036101 k( 68) = ( 0.4729730 0.1681391 0.1955266), wk = 0.0036101 k( 69) = ( 0.4864865 0.1729431 0.2011131), wk = 0.0036101 k( 70) = ( 0.5000000 0.1777471 0.2066995), wk = 0.0036101 k( 71) = ( 0.5000000 -0.2888770 0.1843620), wk = 0.0036101 k( 72) = ( 0.4875000 -0.2816551 0.1797530), wk = 0.0036101 k( 73) = ( 0.4750000 -0.2744331 0.1751439), wk = 0.0036101 k( 74) = ( 0.4625000 -0.2672112 0.1705349), wk = 0.0036101 k( 75) = ( 0.4500000 -0.2599893 0.1659258), wk = 0.0036101 k( 76) = ( 0.4375000 -0.2527674 0.1613168), wk = 0.0036101 k( 77) = ( 0.4250000 -0.2455454 0.1567077), wk = 0.0036101 k( 78) = ( 0.4125000 -0.2383235 0.1520987), wk = 0.0036101 k( 79) = ( 0.4000000 -0.2311016 0.1474896), wk = 0.0036101 k( 80) = ( 0.3875000 -0.2238797 0.1428806), wk = 0.0036101 k( 81) = ( 0.3750000 -0.2166577 0.1382715), wk = 0.0036101 k( 82) = ( 0.3625000 -0.2094358 0.1336625), wk = 0.0036101 k( 83) = ( 0.3500000 -0.2022139 0.1290534), wk = 0.0036101 k( 84) = ( 0.3375000 -0.1949920 0.1244444), wk = 0.0036101 k( 85) = ( 0.3250000 -0.1877700 0.1198353), wk = 0.0036101 k( 86) = ( 0.3125000 -0.1805481 0.1152263), wk = 0.0036101 k( 87) = ( 0.3000000 -0.1733262 0.1106172), wk = 0.0036101 k( 88) = ( 0.2875000 -0.1661043 0.1060082), wk = 0.0036101 k( 89) = ( 0.2750000 -0.1588823 0.1013991), wk = 0.0036101 k( 90) = ( 0.2625000 -0.1516604 0.0967901), wk = 0.0036101 k( 91) = ( 0.2500000 -0.1444385 0.0921810), wk = 0.0036101 k( 92) = ( 0.2375000 -0.1372166 0.0875720), wk = 0.0036101 k( 93) = ( 0.2250000 -0.1299946 0.0829629), wk = 0.0036101 k( 94) = ( 0.2125000 -0.1227727 0.0783539), wk = 0.0036101 k( 95) = ( 0.2000000 -0.1155508 0.0737448), wk = 0.0036101 k( 96) = ( 0.1875000 -0.1083289 0.0691358), wk = 0.0036101 k( 97) = ( 0.1750000 -0.1011069 0.0645267), wk = 0.0036101 k( 98) = ( 0.1625000 -0.0938850 0.0599177), wk = 0.0036101 k( 99) = ( 0.1500000 -0.0866631 0.0553086), wk = 0.0036101 k( 100) = ( 0.1375000 -0.0794412 0.0506996), wk = 0.0036101 k( 101) = ( 0.1250000 -0.0722192 0.0460905), wk = 0.0036101 k( 102) = ( 0.1125000 -0.0649973 0.0414815), wk = 0.0036101 k( 103) = ( 0.1000000 -0.0577754 0.0368724), wk = 0.0036101 k( 104) = ( 0.0875000 -0.0505535 0.0322634), wk = 0.0036101 k( 105) = ( 0.0750000 -0.0433315 0.0276543), wk = 0.0036101 k( 106) = ( 0.0625000 -0.0361096 0.0230453), wk = 0.0036101 k( 107) = ( 0.0500000 -0.0288877 0.0184362), wk = 0.0036101 k( 108) = ( 0.0375000 -0.0216658 0.0138272), wk = 0.0036101 k( 109) = ( 0.0250000 -0.0144438 0.0092181), wk = 0.0036101 k( 110) = ( 0.0125000 -0.0072219 0.0046091), wk = 0.0036101 k( 111) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0036101 k( 112) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0036101 k( 113) = ( -0.0131579 -0.0046776 0.0059525), wk = 0.0036101 k( 114) = ( -0.0263158 -0.0093551 0.0119049), wk = 0.0036101 k( 115) = ( -0.0394737 -0.0140327 0.0178574), wk = 0.0036101 k( 116) = ( -0.0526316 -0.0187102 0.0238098), wk = 0.0036101 k( 117) = ( -0.0657895 -0.0233878 0.0297623), wk = 0.0036101 k( 118) = ( -0.0789474 -0.0280653 0.0357147), wk = 0.0036101 k( 119) = ( -0.0921053 -0.0327429 0.0416672), wk = 0.0036101 k( 120) = ( -0.1052632 -0.0374204 0.0476196), wk = 0.0036101 k( 121) = ( -0.1184210 -0.0420980 0.0535721), wk = 0.0036101 k( 122) = ( -0.1315790 -0.0467755 0.0595246), wk = 0.0036101 k( 123) = ( -0.1447368 -0.0514531 0.0654770), wk = 0.0036101 k( 124) = ( -0.1578947 -0.0561306 0.0714295), wk = 0.0036101 k( 125) = ( -0.1710526 -0.0608082 0.0773819), wk = 0.0036101 k( 126) = ( -0.1842105 -0.0654858 0.0833344), wk = 0.0036101 k( 127) = ( -0.1973684 -0.0701633 0.0892868), wk = 0.0036101 k( 128) = ( -0.2105263 -0.0748409 0.0952393), wk = 0.0036101 k( 129) = ( -0.2236842 -0.0795184 0.1011917), wk = 0.0036101 k( 130) = ( -0.2368421 -0.0841960 0.1071442), wk = 0.0036101 k( 131) = ( -0.2500000 -0.0888735 0.1130967), wk = 0.0036101 k( 132) = ( -0.2631579 -0.0935511 0.1190491), wk = 0.0036101 k( 133) = ( -0.2763158 -0.0982286 0.1250016), wk = 0.0036101 k( 134) = ( -0.2894737 -0.1029062 0.1309540), wk = 0.0036101 k( 135) = ( -0.3026316 -0.1075837 0.1369065), wk = 0.0036101 k( 136) = ( -0.3157895 -0.1122613 0.1428589), wk = 0.0036101 k( 137) = ( -0.3289474 -0.1169389 0.1488114), wk = 0.0036101 k( 138) = ( -0.3421053 -0.1216164 0.1547638), wk = 0.0036101 k( 139) = ( -0.3552632 -0.1262940 0.1607163), wk = 0.0036101 k( 140) = ( -0.3684211 -0.1309715 0.1666688), wk = 0.0036101 k( 141) = ( -0.3815789 -0.1356491 0.1726212), wk = 0.0036101 k( 142) = ( -0.3947368 -0.1403266 0.1785737), wk = 0.0036101 k( 143) = ( -0.4078947 -0.1450042 0.1845261), wk = 0.0036101 k( 144) = ( -0.4210526 -0.1496817 0.1904786), wk = 0.0036101 k( 145) = ( -0.4342105 -0.1543593 0.1964310), wk = 0.0036101 k( 146) = ( -0.4473684 -0.1590368 0.2023835), wk = 0.0036101 k( 147) = ( -0.4605263 -0.1637144 0.2083360), wk = 0.0036101 k( 148) = ( -0.4736842 -0.1683919 0.2142884), wk = 0.0036101 k( 149) = ( -0.4868421 -0.1730695 0.2202409), wk = 0.0036101 k( 150) = ( -0.5000000 -0.1777471 0.2261933), wk = 0.0036101 k( 151) = ( -0.5000000 -0.6443711 0.2038558), wk = 0.0036101 k( 152) = ( -0.4909091 -0.6326552 0.2001494), wk = 0.0036101 k( 153) = ( -0.4818182 -0.6209394 0.1964429), wk = 0.0036101 k( 154) = ( -0.4727273 -0.6092236 0.1927364), wk = 0.0036101 k( 155) = ( -0.4636364 -0.5975077 0.1890299), wk = 0.0036101 k( 156) = ( -0.4545455 -0.5857919 0.1853235), wk = 0.0036101 k( 157) = ( -0.4454546 -0.5740761 0.1816170), wk = 0.0036101 k( 158) = ( -0.4363636 -0.5623602 0.1779105), wk = 0.0036101 k( 159) = ( -0.4272727 -0.5506444 0.1742041), wk = 0.0036101 k( 160) = ( -0.4181818 -0.5389285 0.1704976), wk = 0.0036101 k( 161) = ( -0.4090909 -0.5272127 0.1667911), wk = 0.0036101 k( 162) = ( -0.4000000 -0.5154969 0.1630847), wk = 0.0036101 k( 163) = ( -0.3909091 -0.5037810 0.1593782), wk = 0.0036101 k( 164) = ( -0.3818182 -0.4920652 0.1556717), wk = 0.0036101 k( 165) = ( -0.3727273 -0.4803493 0.1519652), wk = 0.0036101 k( 166) = ( -0.3636364 -0.4686335 0.1482588), wk = 0.0036101 k( 167) = ( -0.3545454 -0.4569177 0.1445523), wk = 0.0036101 k( 168) = ( -0.3454546 -0.4452018 0.1408458), wk = 0.0036101 k( 169) = ( -0.3363636 -0.4334860 0.1371394), wk = 0.0036101 k( 170) = ( -0.3272727 -0.4217702 0.1334329), wk = 0.0036101 k( 171) = ( -0.3181818 -0.4100543 0.1297264), wk = 0.0036101 k( 172) = ( -0.3090909 -0.3983385 0.1260200), wk = 0.0036101 k( 173) = ( -0.3000000 -0.3866226 0.1223135), wk = 0.0036101 k( 174) = ( -0.2909091 -0.3749068 0.1186070), wk = 0.0036101 k( 175) = ( -0.2818182 -0.3631910 0.1149006), wk = 0.0036101 k( 176) = ( -0.2727273 -0.3514751 0.1111941), wk = 0.0036101 k( 177) = ( -0.2636364 -0.3397593 0.1074876), wk = 0.0036101 k( 178) = ( -0.2545455 -0.3280435 0.1037811), wk = 0.0036101 k( 179) = ( -0.2454545 -0.3163276 0.1000747), wk = 0.0036101 k( 180) = ( -0.2363636 -0.3046118 0.0963682), wk = 0.0036101 k( 181) = ( -0.2272727 -0.2928959 0.0926617), wk = 0.0036101 k( 182) = ( -0.2181818 -0.2811801 0.0889553), wk = 0.0036101 k( 183) = ( -0.2090909 -0.2694643 0.0852488), wk = 0.0036101 k( 184) = ( -0.2000000 -0.2577484 0.0815423), wk = 0.0036101 k( 185) = ( -0.1909091 -0.2460326 0.0778359), wk = 0.0036101 k( 186) = ( -0.1818182 -0.2343168 0.0741294), wk = 0.0036101 k( 187) = ( -0.1727273 -0.2226009 0.0704229), wk = 0.0036101 k( 188) = ( -0.1636364 -0.2108851 0.0667164), wk = 0.0036101 k( 189) = ( -0.1545455 -0.1991692 0.0630100), wk = 0.0036101 k( 190) = ( -0.1454545 -0.1874534 0.0593035), wk = 0.0036101 k( 191) = ( -0.1363636 -0.1757376 0.0555970), wk = 0.0036101 k( 192) = ( -0.1272727 -0.1640217 0.0518906), wk = 0.0036101 k( 193) = ( -0.1181818 -0.1523059 0.0481841), wk = 0.0036101 k( 194) = ( -0.1090909 -0.1405901 0.0444776), wk = 0.0036101 k( 195) = ( -0.1000000 -0.1288742 0.0407712), wk = 0.0036101 k( 196) = ( -0.0909091 -0.1171584 0.0370647), wk = 0.0036101 k( 197) = ( -0.0818182 -0.1054425 0.0333582), wk = 0.0036101 k( 198) = ( -0.0727273 -0.0937267 0.0296518), wk = 0.0036101 k( 199) = ( -0.0636364 -0.0820109 0.0259453), wk = 0.0036101 k( 200) = ( -0.0545455 -0.0702950 0.0222388), wk = 0.0036101 k( 201) = ( -0.0454546 -0.0585792 0.0185323), wk = 0.0036101 k( 202) = ( -0.0363636 -0.0468634 0.0148259), wk = 0.0036101 k( 203) = ( -0.0272727 -0.0351475 0.0111194), wk = 0.0036101 k( 204) = ( -0.0181818 -0.0234317 0.0074129), wk = 0.0036101 k( 205) = ( -0.0090909 -0.0117158 0.0037065), wk = 0.0036101 k( 206) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0036101 k( 207) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0036101 k( 208) = ( 0.0000000 0.0000000 0.0154605), wk = 0.0036101 k( 209) = ( 0.0000000 0.0000000 0.0309209), wk = 0.0036101 k( 210) = ( 0.0000000 0.0000000 0.0463814), wk = 0.0036101 k( 211) = ( 0.0000000 0.0000000 0.0618418), wk = 0.0036101 k( 212) = ( 0.0000000 0.0000000 0.0773023), wk = 0.0036101 k( 213) = ( 0.0000000 0.0000000 0.0927628), wk = 0.0036101 k( 214) = ( 0.0000000 0.0000000 0.1082232), wk = 0.0036101 k( 215) = ( 0.0000000 0.0000000 0.1236837), wk = 0.0036101 k( 216) = ( 0.0000000 0.0000000 0.1391441), wk = 0.0036101 k( 217) = ( 0.0000000 0.0000000 0.1546046), wk = 0.0036101 k( 218) = ( 0.0000000 0.0000000 0.1700650), wk = 0.0036101 k( 219) = ( 0.0000000 0.0000000 0.1855255), wk = 0.0036101 k( 220) = ( 0.0000000 0.0000000 0.2009860), wk = 0.0036101 k( 221) = ( 0.0000000 0.0000000 0.2164464), wk = 0.0036101 k( 222) = ( 0.0000000 0.0000000 0.2319069), wk = 0.0036101 k( 223) = ( 0.0000000 0.0000000 0.2473673), wk = 0.0036101 k( 224) = ( 0.0000000 0.0000000 0.2628278), wk = 0.0036101 k( 225) = ( 0.0000000 0.0000000 0.2782883), wk = 0.0036101 k( 226) = ( 0.0000000 0.0000000 0.2937487), wk = 0.0036101 k( 227) = ( 0.0000000 0.0000000 0.3092092), wk = 0.0036101 k( 228) = ( 0.0000000 0.0000000 0.3246696), wk = 0.0036101 k( 229) = ( 0.0000000 0.0000000 0.3401301), wk = 0.0036101 k( 230) = ( 0.0000000 0.0000000 0.3555906), wk = 0.0036101 k( 231) = ( 0.0000000 0.0000000 0.3710510), wk = 0.0036101 k( 232) = ( 0.0000000 0.0000000 0.3865115), wk = 0.0036101 k( 233) = ( 0.0000000 0.0000000 0.4019719), wk = 0.0036101 k( 234) = ( 0.0000000 0.0000000 0.4174324), wk = 0.0036101 k( 235) = ( 0.0000000 0.0000000 0.4328928), wk = 0.0036101 k( 236) = ( 0.0000000 -0.4666240 0.4105554), wk = 0.0036101 k( 237) = ( 0.0000000 -0.4552430 0.4005418), wk = 0.0036101 k( 238) = ( 0.0000000 -0.4438619 0.3905283), wk = 0.0036101 k( 239) = ( 0.0000000 -0.4324808 0.3805147), wk = 0.0036101 k( 240) = ( 0.0000000 -0.4210997 0.3705012), wk = 0.0036101 k( 241) = ( 0.0000000 -0.4097187 0.3604876), wk = 0.0036101 k( 242) = ( 0.0000000 -0.3983376 0.3504741), wk = 0.0036101 k( 243) = ( 0.0000000 -0.3869565 0.3404605), wk = 0.0036101 k( 244) = ( 0.0000000 -0.3755754 0.3304470), wk = 0.0036101 k( 245) = ( 0.0000000 -0.3641944 0.3204334), wk = 0.0036101 k( 246) = ( 0.0000000 -0.3528133 0.3104199), wk = 0.0036101 k( 247) = ( 0.0000000 -0.3414322 0.3004064), wk = 0.0036101 k( 248) = ( 0.0000000 -0.3300511 0.2903928), wk = 0.0036101 k( 249) = ( 0.0000000 -0.3186701 0.2803793), wk = 0.0036101 k( 250) = ( 0.0000000 -0.3072890 0.2703657), wk = 0.0036101 k( 251) = ( 0.0000000 -0.2959079 0.2603522), wk = 0.0036101 k( 252) = ( 0.0000000 -0.2845268 0.2503386), wk = 0.0036101 k( 253) = ( 0.0000000 -0.2731458 0.2403251), wk = 0.0036101 k( 254) = ( 0.0000000 -0.2617647 0.2303115), wk = 0.0036101 k( 255) = ( 0.0000000 -0.2503836 0.2202980), wk = 0.0036101 k( 256) = ( 0.0000000 -0.2390026 0.2102844), wk = 0.0036101 k( 257) = ( 0.0000000 -0.2276215 0.2002709), wk = 0.0036101 k( 258) = ( 0.0000000 -0.2162404 0.1902574), wk = 0.0036101 k( 259) = ( 0.0000000 -0.2048593 0.1802438), wk = 0.0036101 k( 260) = ( 0.0000000 -0.1934783 0.1702303), wk = 0.0036101 k( 261) = ( 0.0000000 -0.1820972 0.1602167), wk = 0.0036101 k( 262) = ( 0.0000000 -0.1707161 0.1502032), wk = 0.0036101 k( 263) = ( 0.0000000 -0.1593350 0.1401896), wk = 0.0036101 k( 264) = ( 0.0000000 -0.1479540 0.1301761), wk = 0.0036101 k( 265) = ( 0.0000000 -0.1365729 0.1201625), wk = 0.0036101 k( 266) = ( 0.0000000 -0.1251918 0.1101490), wk = 0.0036101 k( 267) = ( 0.0000000 -0.1138107 0.1001355), wk = 0.0036101 k( 268) = ( 0.0000000 -0.1024297 0.0901219), wk = 0.0036101 k( 269) = ( 0.0000000 -0.0910486 0.0801084), wk = 0.0036101 k( 270) = ( 0.0000000 -0.0796675 0.0700948), wk = 0.0036101 k( 271) = ( 0.0000000 -0.0682864 0.0600813), wk = 0.0036101 k( 272) = ( 0.0000000 -0.0569054 0.0500677), wk = 0.0036101 k( 273) = ( 0.0000000 -0.0455243 0.0400542), wk = 0.0036101 k( 274) = ( 0.0000000 -0.0341432 0.0300406), wk = 0.0036101 k( 275) = ( 0.0000000 -0.0227621 0.0200271), wk = 0.0036101 k( 276) = ( 0.0000000 -0.0113811 0.0100135), wk = 0.0036101 k( 277) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0036101 cryst. coord. k( 1) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0036101 k( 2) = ( 0.0000000 -0.4838710 0.0000000), wk = 0.0036101 k( 3) = ( 0.0000000 -0.4677419 -0.0000000), wk = 0.0036101 k( 4) = ( 0.0000000 -0.4516129 -0.0000000), wk = 0.0036101 k( 5) = ( 0.0000000 -0.4354839 -0.0000000), wk = 0.0036101 k( 6) = ( 0.0000000 -0.4193548 0.0000000), wk = 0.0036101 k( 7) = ( 0.0000000 -0.4032258 -0.0000000), wk = 0.0036101 k( 8) = ( 0.0000000 -0.3870968 0.0000000), wk = 0.0036101 k( 9) = ( 0.0000000 -0.3709677 -0.0000000), wk = 0.0036101 k( 10) = ( 0.0000000 -0.3548387 0.0000000), wk = 0.0036101 k( 11) = ( 0.0000000 -0.3387097 -0.0000000), wk = 0.0036101 k( 12) = ( 0.0000000 -0.3225807 -0.0000000), wk = 0.0036101 k( 13) = ( 0.0000000 -0.3064516 0.0000000), wk = 0.0036101 k( 14) = ( 0.0000000 -0.2903226 -0.0000000), wk = 0.0036101 k( 15) = ( 0.0000000 -0.2741936 -0.0000000), wk = 0.0036101 k( 16) = ( 0.0000000 -0.2580645 -0.0000000), wk = 0.0036101 k( 17) = ( 0.0000000 -0.2419355 0.0000000), wk = 0.0036101 k( 18) = ( 0.0000000 -0.2258064 -0.0000000), wk = 0.0036101 k( 19) = ( 0.0000000 -0.2096774 0.0000000), wk = 0.0036101 k( 20) = ( 0.0000000 -0.1935484 0.0000000), wk = 0.0036101 k( 21) = ( 0.0000000 -0.1774194 0.0000000), wk = 0.0036101 k( 22) = ( 0.0000000 -0.1612903 0.0000000), wk = 0.0036101 k( 23) = ( 0.0000000 -0.1451613 -0.0000000), wk = 0.0036101 k( 24) = ( 0.0000000 -0.1290323 -0.0000000), wk = 0.0036101 k( 25) = ( 0.0000000 -0.1129032 0.0000000), wk = 0.0036101 k( 26) = ( 0.0000000 -0.0967742 -0.0000000), wk = 0.0036101 k( 27) = ( 0.0000000 -0.0806452 0.0000000), wk = 0.0036101 k( 28) = ( 0.0000000 -0.0645161 -0.0000000), wk = 0.0036101 k( 29) = ( 0.0000000 -0.0483871 0.0000000), wk = 0.0036101 k( 30) = ( 0.0000000 -0.0322581 0.0000000), wk = 0.0036101 k( 31) = ( 0.0000000 -0.0161290 0.0000000), wk = 0.0036101 k( 32) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0036101 k( 33) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0036101 k( 34) = ( 0.0135135 0.0000000 0.0000000), wk = 0.0036101 k( 35) = ( 0.0270270 0.0000000 0.0000000), wk = 0.0036101 k( 36) = ( 0.0405405 0.0000000 0.0000000), wk = 0.0036101 k( 37) = ( 0.0540540 0.0000000 0.0000000), wk = 0.0036101 k( 38) = ( 0.0675676 0.0000000 0.0000000), wk = 0.0036101 k( 39) = ( 0.0810811 0.0000000 0.0000000), wk = 0.0036101 k( 40) = ( 0.0945946 0.0000000 0.0000000), wk = 0.0036101 k( 41) = ( 0.1081081 0.0000000 0.0000000), wk = 0.0036101 k( 42) = ( 0.1216216 0.0000000 0.0000000), wk = 0.0036101 k( 43) = ( 0.1351351 0.0000000 0.0000000), wk = 0.0036101 k( 44) = ( 0.1486486 0.0000000 0.0000000), wk = 0.0036101 k( 45) = ( 0.1621622 0.0000000 0.0000000), wk = 0.0036101 k( 46) = ( 0.1756757 0.0000000 0.0000000), wk = 0.0036101 k( 47) = ( 0.1891892 0.0000000 0.0000000), wk = 0.0036101 k( 48) = ( 0.2027027 0.0000000 0.0000000), wk = 0.0036101 k( 49) = ( 0.2162162 0.0000000 0.0000000), wk = 0.0036101 k( 50) = ( 0.2297297 0.0000000 0.0000000), wk = 0.0036101 k( 51) = ( 0.2432432 0.0000000 0.0000000), wk = 0.0036101 k( 52) = ( 0.2567568 0.0000000 0.0000000), wk = 0.0036101 k( 53) = ( 0.2702703 0.0000000 0.0000000), wk = 0.0036101 k( 54) = ( 0.2837838 0.0000000 0.0000000), wk = 0.0036101 k( 55) = ( 0.2972973 0.0000000 0.0000000), wk = 0.0036101 k( 56) = ( 0.3108108 0.0000000 0.0000000), wk = 0.0036101 k( 57) = ( 0.3243243 0.0000000 0.0000000), wk = 0.0036101 k( 58) = ( 0.3378378 0.0000000 0.0000000), wk = 0.0036101 k( 59) = ( 0.3513514 0.0000000 0.0000000), wk = 0.0036101 k( 60) = ( 0.3648649 0.0000000 0.0000000), wk = 0.0036101 k( 61) = ( 0.3783784 0.0000000 0.0000000), wk = 0.0036101 k( 62) = ( 0.3918919 0.0000000 0.0000000), wk = 0.0036101 k( 63) = ( 0.4054054 0.0000000 0.0000000), wk = 0.0036101 k( 64) = ( 0.4189189 0.0000000 0.0000000), wk = 0.0036101 k( 65) = ( 0.4324324 0.0000000 0.0000000), wk = 0.0036101 k( 66) = ( 0.4459459 0.0000000 0.0000000), wk = 0.0036101 k( 67) = ( 0.4594595 0.0000000 0.0000000), wk = 0.0036101 k( 68) = ( 0.4729730 0.0000000 0.0000000), wk = 0.0036101 k( 69) = ( 0.4864865 0.0000000 0.0000000), wk = 0.0036101 k( 70) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0036101 k( 71) = ( 0.5000000 -0.5000000 0.0000000), wk = 0.0036101 k( 72) = ( 0.4875000 -0.4875000 0.0000000), wk = 0.0036101 k( 73) = ( 0.4750000 -0.4750000 0.0000000), wk = 0.0036101 k( 74) = ( 0.4625000 -0.4625000 0.0000000), wk = 0.0036101 k( 75) = ( 0.4500000 -0.4500000 0.0000000), wk = 0.0036101 k( 76) = ( 0.4375000 -0.4375000 0.0000000), wk = 0.0036101 k( 77) = ( 0.4250000 -0.4250000 0.0000000), wk = 0.0036101 k( 78) = ( 0.4125000 -0.4125000 0.0000000), wk = 0.0036101 k( 79) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0036101 k( 80) = ( 0.3875000 -0.3875000 0.0000000), wk = 0.0036101 k( 81) = ( 0.3750000 -0.3750000 0.0000000), wk = 0.0036101 k( 82) = ( 0.3625000 -0.3625000 0.0000000), wk = 0.0036101 k( 83) = ( 0.3500000 -0.3500000 0.0000000), wk = 0.0036101 k( 84) = ( 0.3375000 -0.3375000 0.0000000), wk = 0.0036101 k( 85) = ( 0.3250000 -0.3250000 0.0000000), wk = 0.0036101 k( 86) = ( 0.3125000 -0.3125000 0.0000000), wk = 0.0036101 k( 87) = ( 0.3000000 -0.3000000 0.0000000), wk = 0.0036101 k( 88) = ( 0.2875000 -0.2875000 0.0000000), wk = 0.0036101 k( 89) = ( 0.2750000 -0.2750000 0.0000000), wk = 0.0036101 k( 90) = ( 0.2625000 -0.2625000 0.0000000), wk = 0.0036101 k( 91) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0036101 k( 92) = ( 0.2375000 -0.2375000 0.0000000), wk = 0.0036101 k( 93) = ( 0.2250000 -0.2250000 0.0000000), wk = 0.0036101 k( 94) = ( 0.2125000 -0.2125000 0.0000000), wk = 0.0036101 k( 95) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0036101 k( 96) = ( 0.1875000 -0.1875000 0.0000000), wk = 0.0036101 k( 97) = ( 0.1750000 -0.1750000 0.0000000), wk = 0.0036101 k( 98) = ( 0.1625000 -0.1625000 0.0000000), wk = 0.0036101 k( 99) = ( 0.1500000 -0.1500000 0.0000000), wk = 0.0036101 k( 100) = ( 0.1375000 -0.1375000 0.0000000), wk = 0.0036101 k( 101) = ( 0.1250000 -0.1250000 0.0000000), wk = 0.0036101 k( 102) = ( 0.1125000 -0.1125000 0.0000000), wk = 0.0036101 k( 103) = ( 0.1000000 -0.1000000 0.0000000), wk = 0.0036101 k( 104) = ( 0.0875000 -0.0875000 0.0000000), wk = 0.0036101 k( 105) = ( 0.0750000 -0.0750000 0.0000000), wk = 0.0036101 k( 106) = ( 0.0625000 -0.0625000 0.0000000), wk = 0.0036101 k( 107) = ( 0.0500000 -0.0500000 0.0000000), wk = 0.0036101 k( 108) = ( 0.0375000 -0.0375000 0.0000000), wk = 0.0036101 k( 109) = ( 0.0250000 -0.0250000 0.0000000), wk = 0.0036101 k( 110) = ( 0.0125000 -0.0125000 0.0000000), wk = 0.0036101 k( 111) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0036101 k( 112) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0036101 k( 113) = ( -0.0131579 0.0000000 0.0131579), wk = 0.0036101 k( 114) = ( -0.0263158 0.0000000 0.0263158), wk = 0.0036101 k( 115) = ( -0.0394737 0.0000000 0.0394737), wk = 0.0036101 k( 116) = ( -0.0526316 0.0000000 0.0526316), wk = 0.0036101 k( 117) = ( -0.0657895 0.0000000 0.0657895), wk = 0.0036101 k( 118) = ( -0.0789474 -0.0000000 0.0789474), wk = 0.0036101 k( 119) = ( -0.0921053 0.0000000 0.0921053), wk = 0.0036101 k( 120) = ( -0.1052632 0.0000000 0.1052632), wk = 0.0036101 k( 121) = ( -0.1184210 0.0000000 0.1184210), wk = 0.0036101 k( 122) = ( -0.1315790 0.0000000 0.1315790), wk = 0.0036101 k( 123) = ( -0.1447368 0.0000000 0.1447368), wk = 0.0036101 k( 124) = ( -0.1578947 -0.0000000 0.1578947), wk = 0.0036101 k( 125) = ( -0.1710526 0.0000000 0.1710526), wk = 0.0036101 k( 126) = ( -0.1842105 0.0000000 0.1842105), wk = 0.0036101 k( 127) = ( -0.1973684 -0.0000000 0.1973684), wk = 0.0036101 k( 128) = ( -0.2105263 0.0000000 0.2105263), wk = 0.0036101 k( 129) = ( -0.2236842 0.0000000 0.2236842), wk = 0.0036101 k( 130) = ( -0.2368421 -0.0000000 0.2368421), wk = 0.0036101 k( 131) = ( -0.2500000 0.0000000 0.2500000), wk = 0.0036101 k( 132) = ( -0.2631579 0.0000000 0.2631579), wk = 0.0036101 k( 133) = ( -0.2763158 -0.0000000 0.2763158), wk = 0.0036101 k( 134) = ( -0.2894737 0.0000000 0.2894737), wk = 0.0036101 k( 135) = ( -0.3026316 0.0000000 0.3026316), wk = 0.0036101 k( 136) = ( -0.3157895 0.0000000 0.3157895), wk = 0.0036101 k( 137) = ( -0.3289474 -0.0000000 0.3289474), wk = 0.0036101 k( 138) = ( -0.3421053 0.0000000 0.3421053), wk = 0.0036101 k( 139) = ( -0.3552632 0.0000000 0.3552632), wk = 0.0036101 k( 140) = ( -0.3684211 0.0000000 0.3684211), wk = 0.0036101 k( 141) = ( -0.3815789 0.0000000 0.3815789), wk = 0.0036101 k( 142) = ( -0.3947368 -0.0000000 0.3947368), wk = 0.0036101 k( 143) = ( -0.4078947 0.0000000 0.4078947), wk = 0.0036101 k( 144) = ( -0.4210526 0.0000000 0.4210526), wk = 0.0036101 k( 145) = ( -0.4342105 0.0000000 0.4342105), wk = 0.0036101 k( 146) = ( -0.4473684 0.0000000 0.4473684), wk = 0.0036101 k( 147) = ( -0.4605263 0.0000000 0.4605263), wk = 0.0036101 k( 148) = ( -0.4736842 0.0000000 0.4736842), wk = 0.0036101 k( 149) = ( -0.4868421 0.0000000 0.4868421), wk = 0.0036101 k( 150) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0036101 k( 151) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.0036101 k( 152) = ( -0.4909091 -0.4909091 0.4909091), wk = 0.0036101 k( 153) = ( -0.4818182 -0.4818182 0.4818182), wk = 0.0036101 k( 154) = ( -0.4727273 -0.4727273 0.4727273), wk = 0.0036101 k( 155) = ( -0.4636364 -0.4636364 0.4636364), wk = 0.0036101 k( 156) = ( -0.4545455 -0.4545455 0.4545455), wk = 0.0036101 k( 157) = ( -0.4454546 -0.4454545 0.4454546), wk = 0.0036101 k( 158) = ( -0.4363636 -0.4363636 0.4363636), wk = 0.0036101 k( 159) = ( -0.4272727 -0.4272727 0.4272727), wk = 0.0036101 k( 160) = ( -0.4181818 -0.4181818 0.4181818), wk = 0.0036101 k( 161) = ( -0.4090909 -0.4090909 0.4090909), wk = 0.0036101 k( 162) = ( -0.4000000 -0.4000000 0.4000000), wk = 0.0036101 k( 163) = ( -0.3909091 -0.3909091 0.3909091), wk = 0.0036101 k( 164) = ( -0.3818182 -0.3818182 0.3818182), wk = 0.0036101 k( 165) = ( -0.3727273 -0.3727273 0.3727273), wk = 0.0036101 k( 166) = ( -0.3636364 -0.3636364 0.3636364), wk = 0.0036101 k( 167) = ( -0.3545454 -0.3545454 0.3545454), wk = 0.0036101 k( 168) = ( -0.3454546 -0.3454546 0.3454546), wk = 0.0036101 k( 169) = ( -0.3363636 -0.3363636 0.3363636), wk = 0.0036101 k( 170) = ( -0.3272727 -0.3272727 0.3272727), wk = 0.0036101 k( 171) = ( -0.3181818 -0.3181818 0.3181818), wk = 0.0036101 k( 172) = ( -0.3090909 -0.3090909 0.3090909), wk = 0.0036101 k( 173) = ( -0.3000000 -0.3000000 0.3000000), wk = 0.0036101 k( 174) = ( -0.2909091 -0.2909091 0.2909091), wk = 0.0036101 k( 175) = ( -0.2818182 -0.2818182 0.2818182), wk = 0.0036101 k( 176) = ( -0.2727273 -0.2727273 0.2727273), wk = 0.0036101 k( 177) = ( -0.2636364 -0.2636364 0.2636364), wk = 0.0036101 k( 178) = ( -0.2545455 -0.2545455 0.2545455), wk = 0.0036101 k( 179) = ( -0.2454545 -0.2454545 0.2454545), wk = 0.0036101 k( 180) = ( -0.2363636 -0.2363636 0.2363636), wk = 0.0036101 k( 181) = ( -0.2272727 -0.2272727 0.2272727), wk = 0.0036101 k( 182) = ( -0.2181818 -0.2181818 0.2181818), wk = 0.0036101 k( 183) = ( -0.2090909 -0.2090909 0.2090909), wk = 0.0036101 k( 184) = ( -0.2000000 -0.2000000 0.2000000), wk = 0.0036101 k( 185) = ( -0.1909091 -0.1909091 0.1909091), wk = 0.0036101 k( 186) = ( -0.1818182 -0.1818182 0.1818182), wk = 0.0036101 k( 187) = ( -0.1727273 -0.1727273 0.1727273), wk = 0.0036101 k( 188) = ( -0.1636364 -0.1636364 0.1636364), wk = 0.0036101 k( 189) = ( -0.1545455 -0.1545455 0.1545455), wk = 0.0036101 k( 190) = ( -0.1454545 -0.1454546 0.1454546), wk = 0.0036101 k( 191) = ( -0.1363636 -0.1363636 0.1363636), wk = 0.0036101 k( 192) = ( -0.1272727 -0.1272727 0.1272727), wk = 0.0036101 k( 193) = ( -0.1181818 -0.1181818 0.1181818), wk = 0.0036101 k( 194) = ( -0.1090909 -0.1090909 0.1090909), wk = 0.0036101 k( 195) = ( -0.1000000 -0.1000000 0.1000000), wk = 0.0036101 k( 196) = ( -0.0909091 -0.0909091 0.0909091), wk = 0.0036101 k( 197) = ( -0.0818182 -0.0818182 0.0818182), wk = 0.0036101 k( 198) = ( -0.0727273 -0.0727273 0.0727273), wk = 0.0036101 k( 199) = ( -0.0636364 -0.0636364 0.0636364), wk = 0.0036101 k( 200) = ( -0.0545455 -0.0545454 0.0545455), wk = 0.0036101 k( 201) = ( -0.0454546 -0.0454546 0.0454546), wk = 0.0036101 k( 202) = ( -0.0363636 -0.0363636 0.0363636), wk = 0.0036101 k( 203) = ( -0.0272727 -0.0272727 0.0272727), wk = 0.0036101 k( 204) = ( -0.0181818 -0.0181818 0.0181818), wk = 0.0036101 k( 205) = ( -0.0090909 -0.0090909 0.0090909), wk = 0.0036101 k( 206) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0036101 k( 207) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0036101 k( 208) = ( 0.0000000 0.0000000 0.0178571), wk = 0.0036101 k( 209) = ( 0.0000000 0.0000000 0.0357143), wk = 0.0036101 k( 210) = ( 0.0000000 0.0000000 0.0535714), wk = 0.0036101 k( 211) = ( 0.0000000 0.0000000 0.0714286), wk = 0.0036101 k( 212) = ( 0.0000000 0.0000000 0.0892857), wk = 0.0036101 k( 213) = ( 0.0000000 0.0000000 0.1071429), wk = 0.0036101 k( 214) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0036101 k( 215) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0036101 k( 216) = ( 0.0000000 0.0000000 0.1607143), wk = 0.0036101 k( 217) = ( 0.0000000 0.0000000 0.1785714), wk = 0.0036101 k( 218) = ( 0.0000000 0.0000000 0.1964286), wk = 0.0036101 k( 219) = ( 0.0000000 0.0000000 0.2142857), wk = 0.0036101 k( 220) = ( 0.0000000 0.0000000 0.2321429), wk = 0.0036101 k( 221) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0036101 k( 222) = ( 0.0000000 0.0000000 0.2678571), wk = 0.0036101 k( 223) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0036101 k( 224) = ( 0.0000000 0.0000000 0.3035714), wk = 0.0036101 k( 225) = ( 0.0000000 0.0000000 0.3214286), wk = 0.0036101 k( 226) = ( 0.0000000 0.0000000 0.3392857), wk = 0.0036101 k( 227) = ( 0.0000000 0.0000000 0.3571429), wk = 0.0036101 k( 228) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0036101 k( 229) = ( 0.0000000 0.0000000 0.3928571), wk = 0.0036101 k( 230) = ( 0.0000000 0.0000000 0.4107143), wk = 0.0036101 k( 231) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0036101 k( 232) = ( 0.0000000 0.0000000 0.4464286), wk = 0.0036101 k( 233) = ( 0.0000000 0.0000000 0.4642857), wk = 0.0036101 k( 234) = ( 0.0000000 0.0000000 0.4821429), wk = 0.0036101 k( 235) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0036101 k( 236) = ( 0.0000000 -0.5000000 0.5000000), wk = 0.0036101 k( 237) = ( 0.0000000 -0.4878049 0.4878049), wk = 0.0036101 k( 238) = ( 0.0000000 -0.4756098 0.4756098), wk = 0.0036101 k( 239) = ( 0.0000000 -0.4634146 0.4634146), wk = 0.0036101 k( 240) = ( 0.0000000 -0.4512195 0.4512195), wk = 0.0036101 k( 241) = ( 0.0000000 -0.4390244 0.4390244), wk = 0.0036101 k( 242) = ( 0.0000000 -0.4268293 0.4268293), wk = 0.0036101 k( 243) = ( 0.0000000 -0.4146342 0.4146342), wk = 0.0036101 k( 244) = ( 0.0000000 -0.4024390 0.4024390), wk = 0.0036101 k( 245) = ( 0.0000000 -0.3902439 0.3902439), wk = 0.0036101 k( 246) = ( 0.0000000 -0.3780488 0.3780488), wk = 0.0036101 k( 247) = ( 0.0000000 -0.3658537 0.3658537), wk = 0.0036101 k( 248) = ( 0.0000000 -0.3536585 0.3536585), wk = 0.0036101 k( 249) = ( 0.0000000 -0.3414634 0.3414634), wk = 0.0036101 k( 250) = ( 0.0000000 -0.3292683 0.3292683), wk = 0.0036101 k( 251) = ( 0.0000000 -0.3170732 0.3170732), wk = 0.0036101 k( 252) = ( 0.0000000 -0.3048780 0.3048781), wk = 0.0036101 k( 253) = ( 0.0000000 -0.2926829 0.2926829), wk = 0.0036101 k( 254) = ( 0.0000000 -0.2804878 0.2804878), wk = 0.0036101 k( 255) = ( 0.0000000 -0.2682927 0.2682927), wk = 0.0036101 k( 256) = ( 0.0000000 -0.2560976 0.2560976), wk = 0.0036101 k( 257) = ( 0.0000000 -0.2439024 0.2439024), wk = 0.0036101 k( 258) = ( 0.0000000 -0.2317073 0.2317073), wk = 0.0036101 k( 259) = ( 0.0000000 -0.2195122 0.2195122), wk = 0.0036101 k( 260) = ( 0.0000000 -0.2073171 0.2073171), wk = 0.0036101 k( 261) = ( 0.0000000 -0.1951219 0.1951219), wk = 0.0036101 k( 262) = ( 0.0000000 -0.1829268 0.1829268), wk = 0.0036101 k( 263) = ( 0.0000000 -0.1707317 0.1707317), wk = 0.0036101 k( 264) = ( 0.0000000 -0.1585366 0.1585366), wk = 0.0036101 k( 265) = ( 0.0000000 -0.1463415 0.1463415), wk = 0.0036101 k( 266) = ( 0.0000000 -0.1341463 0.1341463), wk = 0.0036101 k( 267) = ( 0.0000000 -0.1219512 0.1219512), wk = 0.0036101 k( 268) = ( 0.0000000 -0.1097561 0.1097561), wk = 0.0036101 k( 269) = ( 0.0000000 -0.0975610 0.0975610), wk = 0.0036101 k( 270) = ( 0.0000000 -0.0853658 0.0853658), wk = 0.0036101 k( 271) = ( 0.0000000 -0.0731707 0.0731707), wk = 0.0036101 k( 272) = ( 0.0000000 -0.0609756 0.0609756), wk = 0.0036101 k( 273) = ( 0.0000000 -0.0487805 0.0487805), wk = 0.0036101 k( 274) = ( 0.0000000 -0.0365854 0.0365854), wk = 0.0036101 k( 275) = ( 0.0000000 -0.0243902 0.0243902), wk = 0.0036101 k( 276) = ( 0.0000000 -0.0121951 0.0121951), wk = 0.0036101 k( 277) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0036101 Dense grid: 60007 G-vectors FFT dimensions: ( 45, 54, 60) Smooth grid: 40803 G-vectors FFT dimensions: ( 40, 45, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 222, 52) NL pseudopotentials 0.52 Mb ( 111, 306) Each V/rho on FFT grid 0.07 Mb ( 4860) Each G-vector array 0.01 Mb ( 1252) G-vector shells 0.01 Mb ( 1252) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.70 Mb ( 222, 208) Each subspace H/S matrix 0.66 Mb ( 208, 208) Each matrix 0.49 Mb ( 306, 2, 52) The potential is recalculated from file : ./FexSiPx4.save/charge-density.dat Starting wfc are 82 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 48.0 secs Computing kpt #: 2 total cpu time spent up to now is 53.2 secs Computing kpt #: 3 total cpu time spent up to now is 58.7 secs Computing kpt #: 4 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 64.6 secs Computing kpt #: 5 total cpu time spent up to now is 69.1 secs Computing kpt #: 6 total cpu time spent up to now is 74.3 secs Computing kpt #: 7 total cpu time spent up to now is 78.3 secs Computing kpt #: 8 total cpu time spent up to now is 82.0 secs Computing kpt #: 9 total cpu time spent up to now is 85.9 secs Computing kpt #: 10 total cpu time spent up to now is 89.4 secs Computing kpt #: 11 total cpu time spent up to now is 93.3 secs Computing kpt #: 12 total cpu time spent up to now is 97.1 secs Computing kpt #: 13 total cpu time spent up to now is 100.6 secs Computing kpt #: 14 total cpu time spent up to now is 104.2 secs Computing kpt #: 15 total cpu time spent up to now is 107.7 secs Computing kpt #: 16 total cpu time spent up to now is 111.6 secs Computing kpt #: 17 total cpu time spent up to now is 115.4 secs Computing kpt #: 18 total cpu time spent up to now is 119.4 secs Computing kpt #: 19 total cpu time spent up to now is 123.2 secs Computing kpt #: 20 total cpu time spent up to now is 127.0 secs Computing kpt #: 21 total cpu time spent up to now is 132.5 secs Computing kpt #: 22 total cpu time spent up to now is 136.4 secs Computing kpt #: 23 total cpu time spent up to now is 140.3 secs Computing kpt #: 24 total cpu time spent up to now is 143.9 secs Computing kpt #: 25 total cpu time spent up to now is 147.4 secs Computing kpt #: 26 total cpu time spent up to now is 150.6 secs Computing kpt #: 27 total cpu time spent up to now is 154.1 secs Computing kpt #: 28 total cpu time spent up to now is 157.4 secs Computing kpt #: 29 total cpu time spent up to now is 160.5 secs Computing kpt #: 30 total cpu time spent up to now is 163.6 secs Computing kpt #: 31 total cpu time spent up to now is 166.8 secs Computing kpt #: 32 total cpu time spent up to now is 169.8 secs Computing kpt #: 33 total cpu time spent up to now is 172.9 secs Computing kpt #: 34 total cpu time spent up to now is 176.0 secs Computing kpt #: 35 total cpu time spent up to now is 179.2 secs Computing kpt #: 36 total cpu time spent up to now is 182.3 secs Computing kpt #: 37 total cpu time spent up to now is 185.3 secs Computing kpt #: 38 total cpu time spent up to now is 188.4 secs Computing kpt #: 39 total cpu time spent up to now is 191.7 secs Computing kpt #: 40 total cpu time spent up to now is 195.3 secs Computing kpt #: 41 total cpu time spent up to now is 198.7 secs Computing kpt #: 42 total cpu time spent up to now is 202.2 secs Computing kpt #: 43 total cpu time spent up to now is 205.7 secs Computing kpt #: 44 total cpu time spent up to now is 209.3 secs Computing kpt #: 45 total cpu time spent up to now is 213.3 secs Computing kpt #: 46 total cpu time spent up to now is 218.7 secs Computing kpt #: 47 total cpu time spent up to now is 222.7 secs Computing kpt #: 48 total cpu time spent up to now is 226.3 secs Computing kpt #: 49 total cpu time spent up to now is 229.7 secs Computing kpt #: 50 total cpu time spent up to now is 233.0 secs Computing kpt #: 51 total cpu time spent up to now is 236.0 secs Computing kpt #: 52 total cpu time spent up to now is 239.2 secs Computing kpt #: 53 total cpu time spent up to now is 243.0 secs Computing kpt #: 54 total cpu time spent up to now is 247.7 secs Computing kpt #: 55 total cpu time spent up to now is 252.2 secs Computing kpt #: 56 total cpu time spent up to now is 255.4 secs Computing kpt #: 57 total cpu time spent up to now is 258.4 secs Computing kpt #: 58 total cpu time spent up to now is 261.7 secs Computing kpt #: 59 total cpu time spent up to now is 264.9 secs Computing kpt #: 60 total cpu time spent up to now is 268.1 secs Computing kpt #: 61 total cpu time spent up to now is 271.5 secs Computing kpt #: 62 total cpu time spent up to now is 274.9 secs Computing kpt #: 63 total cpu time spent up to now is 278.9 secs Computing kpt #: 64 total cpu time spent up to now is 282.6 secs Computing kpt #: 65 total cpu time spent up to now is 286.2 secs Computing kpt #: 66 total cpu time spent up to now is 289.7 secs Computing kpt #: 67 total cpu time spent up to now is 293.4 secs Computing kpt #: 68 total cpu time spent up to now is 296.9 secs Computing kpt #: 69 total cpu time spent up to now is 300.1 secs Computing kpt #: 70 total cpu time spent up to now is 303.3 secs Computing kpt #: 71 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 309.0 secs Computing kpt #: 72 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 314.8 secs Computing kpt #: 73 total cpu time spent up to now is 319.7 secs Computing kpt #: 74 total cpu time spent up to now is 323.3 secs Computing kpt #: 75 total cpu time spent up to now is 326.9 secs Computing kpt #: 76 total cpu time spent up to now is 330.4 secs Computing kpt #: 77 total cpu time spent up to now is 333.4 secs Computing kpt #: 78 total cpu time spent up to now is 336.5 secs Computing kpt #: 79 total cpu time spent up to now is 339.5 secs Computing kpt #: 80 total cpu time spent up to now is 342.5 secs Computing kpt #: 81 total cpu time spent up to now is 345.5 secs Computing kpt #: 82 total cpu time spent up to now is 348.4 secs Computing kpt #: 83 total cpu time spent up to now is 351.3 secs Computing kpt #: 84 total cpu time spent up to now is 354.4 secs Computing kpt #: 85 total cpu time spent up to now is 357.5 secs Computing kpt #: 86 total cpu time spent up to now is 360.9 secs Computing kpt #: 87 total cpu time spent up to now is 364.3 secs Computing kpt #: 88 total cpu time spent up to now is 367.8 secs Computing kpt #: 89 total cpu time spent up to now is 371.5 secs Computing kpt #: 90 total cpu time spent up to now is 375.2 secs Computing kpt #: 91 total cpu time spent up to now is 379.1 secs Computing kpt #: 92 total cpu time spent up to now is 383.1 secs Computing kpt #: 93 total cpu time spent up to now is 386.9 secs Computing kpt #: 94 total cpu time spent up to now is 392.3 secs Computing kpt #: 95 total cpu time spent up to now is 395.9 secs Computing kpt #: 96 total cpu time spent up to now is 399.4 secs Computing kpt #: 97 total cpu time spent up to now is 402.7 secs Computing kpt #: 98 total cpu time spent up to now is 406.0 secs Computing kpt #: 99 total cpu time spent up to now is 409.4 secs Computing kpt #: 100 total cpu time spent up to now is 412.5 secs Computing kpt #: 101 total cpu time spent up to now is 415.6 secs Computing kpt #: 102 total cpu time spent up to now is 418.6 secs Computing kpt #: 103 total cpu time spent up to now is 421.7 secs Computing kpt #: 104 total cpu time spent up to now is 424.7 secs Computing kpt #: 105 total cpu time spent up to now is 427.8 secs Computing kpt #: 106 total cpu time spent up to now is 430.8 secs Computing kpt #: 107 total cpu time spent up to now is 433.9 secs Computing kpt #: 108 total cpu time spent up to now is 437.0 secs Computing kpt #: 109 total cpu time spent up to now is 440.2 secs Computing kpt #: 110 total cpu time spent up to now is 443.5 secs Computing kpt #: 111 total cpu time spent up to now is 446.7 secs Computing kpt #: 112 total cpu time spent up to now is 449.8 secs Computing kpt #: 113 total cpu time spent up to now is 453.7 secs Computing kpt #: 114 total cpu time spent up to now is 457.1 secs Computing kpt #: 115 total cpu time spent up to now is 460.4 secs Computing kpt #: 116 total cpu time spent up to now is 463.8 secs Computing kpt #: 117 total cpu time spent up to now is 467.1 secs Computing kpt #: 118 total cpu time spent up to now is 470.3 secs Computing kpt #: 119 total cpu time spent up to now is 473.8 secs Computing kpt #: 120 total cpu time spent up to now is 476.9 secs Computing kpt #: 121 total cpu time spent up to now is 480.1 secs Computing kpt #: 122 total cpu time spent up to now is 483.5 secs Computing kpt #: 123 total cpu time spent up to now is 486.9 secs Computing kpt #: 124 total cpu time spent up to now is 490.1 secs Computing kpt #: 125 total cpu time spent up to now is 493.4 secs Computing kpt #: 126 total cpu time spent up to now is 496.6 secs Computing kpt #: 127 total cpu time spent up to now is 499.7 secs Computing kpt #: 128 total cpu time spent up to now is 503.0 secs Computing kpt #: 129 total cpu time spent up to now is 506.5 secs Computing kpt #: 130 total cpu time spent up to now is 510.0 secs Computing kpt #: 131 total cpu time spent up to now is 513.5 secs Computing kpt #: 132 total cpu time spent up to now is 517.2 secs Computing kpt #: 133 total cpu time spent up to now is 520.8 secs Computing kpt #: 134 total cpu time spent up to now is 524.4 secs Computing kpt #: 135 total cpu time spent up to now is 528.0 secs Computing kpt #: 136 total cpu time spent up to now is 532.3 secs Computing kpt #: 137 total cpu time spent up to now is 537.2 secs Computing kpt #: 138 total cpu time spent up to now is 540.8 secs Computing kpt #: 139 total cpu time spent up to now is 546.1 secs Computing kpt #: 140 total cpu time spent up to now is 550.7 secs Computing kpt #: 141 total cpu time spent up to now is 554.3 secs Computing kpt #: 142 total cpu time spent up to now is 557.9 secs Computing kpt #: 143 total cpu time spent up to now is 561.4 secs Computing kpt #: 144 total cpu time spent up to now is 565.2 secs Computing kpt #: 145 total cpu time spent up to now is 568.6 secs Computing kpt #: 146 total cpu time spent up to now is 572.0 secs Computing kpt #: 147 total cpu time spent up to now is 576.7 secs Computing kpt #: 148 total cpu time spent up to now is 580.4 secs Computing kpt #: 149 total cpu time spent up to now is 583.6 secs Computing kpt #: 150 total cpu time spent up to now is 587.0 secs Computing kpt #: 151 total cpu time spent up to now is 592.2 secs Computing kpt #: 152 total cpu time spent up to now is 596.3 secs Computing kpt #: 153 total cpu time spent up to now is 600.5 secs Computing kpt #: 154 total cpu time spent up to now is 604.3 secs Computing kpt #: 155 total cpu time spent up to now is 607.9 secs Computing kpt #: 156 total cpu time spent up to now is 611.5 secs Computing kpt #: 157 total cpu time spent up to now is 615.2 secs Computing kpt #: 158 total cpu time spent up to now is 618.6 secs Computing kpt #: 159 total cpu time spent up to now is 621.8 secs Computing kpt #: 160 total cpu time spent up to now is 624.8 secs Computing kpt #: 161 total cpu time spent up to now is 627.9 secs Computing kpt #: 162 total cpu time spent up to now is 630.9 secs Computing kpt #: 163 total cpu time spent up to now is 634.0 secs Computing kpt #: 164 total cpu time spent up to now is 637.1 secs Computing kpt #: 165 total cpu time spent up to now is 640.0 secs Computing kpt #: 166 total cpu time spent up to now is 643.5 secs Computing kpt #: 167 total cpu time spent up to now is 646.5 secs Computing kpt #: 168 total cpu time spent up to now is 649.6 secs Computing kpt #: 169 total cpu time spent up to now is 652.7 secs Computing kpt #: 170 total cpu time spent up to now is 655.9 secs Computing kpt #: 171 total cpu time spent up to now is 659.2 secs Computing kpt #: 172 total cpu time spent up to now is 662.7 secs Computing kpt #: 173 total cpu time spent up to now is 666.2 secs Computing kpt #: 174 total cpu time spent up to now is 669.8 secs Computing kpt #: 175 total cpu time spent up to now is 673.4 secs Computing kpt #: 176 total cpu time spent up to now is 677.0 secs Computing kpt #: 177 total cpu time spent up to now is 680.5 secs Computing kpt #: 178 total cpu time spent up to now is 684.2 secs Computing kpt #: 179 total cpu time spent up to now is 687.9 secs Computing kpt #: 180 total cpu time spent up to now is 691.5 secs Computing kpt #: 181 total cpu time spent up to now is 695.2 secs Computing kpt #: 182 total cpu time spent up to now is 698.8 secs Computing kpt #: 183 total cpu time spent up to now is 702.4 secs Computing kpt #: 184 total cpu time spent up to now is 706.4 secs Computing kpt #: 185 total cpu time spent up to now is 709.8 secs Computing kpt #: 186 total cpu time spent up to now is 714.7 secs Computing kpt #: 187 total cpu time spent up to now is 718.7 secs Computing kpt #: 188 total cpu time spent up to now is 722.6 secs Computing kpt #: 189 total cpu time spent up to now is 726.3 secs Computing kpt #: 190 total cpu time spent up to now is 730.6 secs Computing kpt #: 191 total cpu time spent up to now is 734.7 secs Computing kpt #: 192 total cpu time spent up to now is 738.5 secs Computing kpt #: 193 total cpu time spent up to now is 742.1 secs Computing kpt #: 194 total cpu time spent up to now is 745.6 secs Computing kpt #: 195 total cpu time spent up to now is 750.9 secs Computing kpt #: 196 total cpu time spent up to now is 754.5 secs Computing kpt #: 197 total cpu time spent up to now is 758.1 secs Computing kpt #: 198 total cpu time spent up to now is 761.7 secs Computing kpt #: 199 total cpu time spent up to now is 765.2 secs Computing kpt #: 200 total cpu time spent up to now is 768.7 secs Computing kpt #: 201 total cpu time spent up to now is 772.1 secs Computing kpt #: 202 total cpu time spent up to now is 775.5 secs Computing kpt #: 203 total cpu time spent up to now is 778.6 secs Computing kpt #: 204 total cpu time spent up to now is 781.8 secs Computing kpt #: 205 total cpu time spent up to now is 784.9 secs Computing kpt #: 206 total cpu time spent up to now is 788.0 secs Computing kpt #: 207 total cpu time spent up to now is 791.0 secs Computing kpt #: 208 total cpu time spent up to now is 794.1 secs Computing kpt #: 209 total cpu time spent up to now is 797.4 secs Computing kpt #: 210 total cpu time spent up to now is 800.6 secs Computing kpt #: 211 total cpu time spent up to now is 807.7 secs Computing kpt #: 212 total cpu time spent up to now is 810.9 secs Computing kpt #: 213 total cpu time spent up to now is 814.0 secs Computing kpt #: 214 total cpu time spent up to now is 817.2 secs Computing kpt #: 215 total cpu time spent up to now is 820.5 secs Computing kpt #: 216 total cpu time spent up to now is 823.9 secs Computing kpt #: 217 total cpu time spent up to now is 827.2 secs Computing kpt #: 218 total cpu time spent up to now is 830.3 secs Computing kpt #: 219 total cpu time spent up to now is 833.4 secs Computing kpt #: 220 total cpu time spent up to now is 836.5 secs Computing kpt #: 221 total cpu time spent up to now is 841.5 secs Computing kpt #: 222 total cpu time spent up to now is 845.6 secs Computing kpt #: 223 total cpu time spent up to now is 848.6 secs Computing kpt #: 224 total cpu time spent up to now is 851.9 secs Computing kpt #: 225 total cpu time spent up to now is 854.9 secs Computing kpt #: 226 total cpu time spent up to now is 858.0 secs Computing kpt #: 227 total cpu time spent up to now is 863.0 secs Computing kpt #: 228 total cpu time spent up to now is 866.6 secs Computing kpt #: 229 total cpu time spent up to now is 869.8 secs Computing kpt #: 230 total cpu time spent up to now is 873.6 secs Computing kpt #: 231 total cpu time spent up to now is 877.1 secs Computing kpt #: 232 total cpu time spent up to now is 880.5 secs Computing kpt #: 233 total cpu time spent up to now is 884.0 secs Computing kpt #: 234 total cpu time spent up to now is 887.3 secs Computing kpt #: 235 total cpu time spent up to now is 890.7 secs Computing kpt #: 236 total cpu time spent up to now is 894.1 secs Computing kpt #: 237 total cpu time spent up to now is 897.6 secs Computing kpt #: 238 total cpu time spent up to now is 900.9 secs Computing kpt #: 239 total cpu time spent up to now is 904.3 secs Computing kpt #: 240 total cpu time spent up to now is 907.7 secs Computing kpt #: 241 total cpu time spent up to now is 910.9 secs Computing kpt #: 242 total cpu time spent up to now is 914.4 secs Computing kpt #: 243 total cpu time spent up to now is 917.8 secs Computing kpt #: 244 total cpu time spent up to now is 921.4 secs Computing kpt #: 245 total cpu time spent up to now is 926.9 secs Computing kpt #: 246 total cpu time spent up to now is 930.4 secs Computing kpt #: 247 total cpu time spent up to now is 933.9 secs Computing kpt #: 248 total cpu time spent up to now is 937.3 secs Computing kpt #: 249 total cpu time spent up to now is 940.6 secs Computing kpt #: 250 total cpu time spent up to now is 944.1 secs Computing kpt #: 251 total cpu time spent up to now is 947.3 secs Computing kpt #: 252 total cpu time spent up to now is 950.5 secs Computing kpt #: 253 total cpu time spent up to now is 953.6 secs Computing kpt #: 254 total cpu time spent up to now is 956.5 secs Computing kpt #: 255 total cpu time spent up to now is 959.5 secs Computing kpt #: 256 total cpu time spent up to now is 962.7 secs Computing kpt #: 257 total cpu time spent up to now is 966.0 secs Computing kpt #: 258 total cpu time spent up to now is 969.1 secs Computing kpt #: 259 total cpu time spent up to now is 974.9 secs Computing kpt #: 260 total cpu time spent up to now is 978.2 secs Computing kpt #: 261 total cpu time spent up to now is 981.4 secs Computing kpt #: 262 total cpu time spent up to now is 984.7 secs Computing kpt #: 263 total cpu time spent up to now is 987.9 secs Computing kpt #: 264 total cpu time spent up to now is 991.6 secs Computing kpt #: 265 total cpu time spent up to now is 995.1 secs Computing kpt #: 266 total cpu time spent up to now is 998.9 secs Computing kpt #: 267 total cpu time spent up to now is 1002.6 secs Computing kpt #: 268 total cpu time spent up to now is 1006.5 secs Computing kpt #: 269 total cpu time spent up to now is 1010.1 secs Computing kpt #: 270 total cpu time spent up to now is 1013.6 secs Computing kpt #: 271 total cpu time spent up to now is 1017.1 secs Computing kpt #: 272 total cpu time spent up to now is 1020.3 secs Computing kpt #: 273 total cpu time spent up to now is 1023.5 secs Computing kpt #: 274 total cpu time spent up to now is 1026.6 secs Computing kpt #: 275 total cpu time spent up to now is 1029.8 secs Computing kpt #: 276 total cpu time spent up to now is 1033.3 secs Computing kpt #: 277 total cpu time spent up to now is 1036.6 secs ethr = 2.27E-11, avg # of iterations = 45.4 total cpu time spent up to now is 1036.8 secs End of band structure calculation k = 0.0000-0.4666-0.0223 ( 5104 PWs) bands (ev): -4.4043 -4.4043 -4.0424 -4.0424 -1.9371 -1.9371 -1.5197 -1.5197 0.6140 0.6140 1.0910 1.0910 1.8795 1.8795 2.5341 2.5341 3.1484 3.1484 3.8331 3.8331 5.0228 5.0228 5.5303 5.5303 5.5809 5.5809 5.8335 5.8335 6.0664 6.0664 6.6507 6.6507 6.8713 6.8713 7.2677 7.2677 7.4629 7.4629 8.0180 8.0180 8.1722 8.1722 8.4371 8.4371 9.9419 9.9419 10.3345 10.3345 10.5524 10.5524 11.3926 11.3926 k = 0.0000-0.4516-0.0216 ( 5102 PWs) bands (ev): -4.4165 -4.4164 -4.0285 -4.0283 -1.9381 -1.9378 -1.5199 -1.5195 0.6138 0.6140 1.0919 1.0920 1.8795 1.8801 2.5359 2.5364 3.1496 3.1499 3.8338 3.8342 5.0101 5.0105 5.4974 5.5004 5.6032 5.6052 5.8389 5.8404 6.0697 6.0711 6.6473 6.6485 6.8667 6.8706 7.2597 7.2636 7.4606 7.4653 8.0250 8.0263 8.1692 8.1720 8.4372 8.4394 9.9442 9.9452 10.3377 10.3413 10.5553 10.5582 11.3949 11.3967 k = 0.0000-0.4365-0.0209 ( 5099 PWs) bands (ev): -4.4485 -4.4483 -3.9911 -3.9908 -1.9408 -1.9403 -1.5200 -1.5193 0.6134 0.6139 1.0947 1.0949 1.8801 1.8812 2.5419 2.5427 3.1534 3.1540 3.8362 3.8370 4.9741 4.9749 5.4479 5.4512 5.6275 5.6290 5.8553 5.8574 6.0819 6.0848 6.6389 6.6410 6.8575 6.8650 7.2399 7.2466 7.4600 7.4692 8.0458 8.0481 8.1631 8.1691 8.4394 8.4438 9.9518 9.9538 10.3501 10.3575 10.5678 10.5735 11.3986 11.4017 k = 0.0000-0.4215-0.0202 ( 5099 PWs) bands (ev): -4.4922 -4.4920 -3.9383 -3.9379 -1.9451 -1.9444 -1.5201 -1.5191 0.6129 0.6136 1.0992 1.0996 1.8811 1.8827 2.5520 2.5532 3.1598 3.1608 3.8402 3.8414 4.9190 4.9201 5.3972 5.4004 5.6355 5.6372 5.8751 5.8769 6.1054 6.1094 6.6263 6.6293 6.8456 6.8561 7.2086 7.2165 7.4637 7.4767 8.0759 8.0803 8.1543 8.1653 8.4438 8.4499 9.9640 9.9671 10.3703 10.3811 10.5917 10.6000 11.3933 11.3960 k = 0.0000-0.4064-0.0195 ( 5092 PWs) bands (ev): -4.5416 -4.5414 -3.8761 -3.8756 -1.9510 -1.9501 -1.5203 -1.5190 0.6123 0.6132 1.1056 1.1060 1.8824 1.8844 2.5661 2.5676 3.1690 3.1702 3.8456 3.8472 4.8503 4.8518 5.3467 5.3496 5.6288 5.6313 5.8873 5.8882 6.1402 6.1451 6.6112 6.6147 6.8337 6.8466 7.1678 7.1757 7.4724 7.4885 8.1047 8.1189 8.1443 8.1672 8.4499 8.4575 9.9803 9.9842 10.3958 10.4095 10.6295 10.6398 11.3767 11.3791 k = 0.0000-0.3914-0.0187 ( 5090 PWs) bands (ev): -4.5935 -4.5933 -3.8078 -3.8074 -1.9582 -1.9571 -1.5207 -1.5192 0.6117 0.6128 1.1135 1.1141 1.8838 1.8862 2.5843 2.5860 3.1808 3.1824 3.8518 3.8538 4.7732 4.7751 5.2957 5.2984 5.6112 5.6148 5.8853 5.8858 6.1809 6.1862 6.5950 6.5989 6.8255 6.8401 7.1208 7.1278 7.4852 7.5037 8.1139 8.1274 8.1674 8.1903 8.4572 8.4660 9.9999 10.0047 10.4243 10.4399 10.6826 10.6939 11.3513 11.3537 k = 0.0000-0.3763-0.0180 ( 5090 PWs) bands (ev): -4.6460 -4.6458 -3.7354 -3.7349 -1.9665 -1.9653 -1.5214 -1.5197 0.6111 0.6124 1.1231 1.1237 1.8850 1.8877 2.6063 2.6082 3.1955 3.1972 3.8583 3.8608 4.6924 4.6947 5.2440 5.2463 5.5853 5.5898 5.8689 5.8696 6.2177 6.2229 6.5795 6.5832 6.8254 6.8409 7.0713 7.0770 7.5000 7.5204 8.1065 8.1137 8.2134 8.2303 8.4656 8.4752 10.0226 10.0282 10.4543 10.4707 10.7495 10.7610 11.3198 11.3221 k = 0.0000-0.3613-0.0173 ( 5086 PWs) bands (ev): -4.6982 -4.6979 -3.6600 -3.6594 -1.9759 -1.9746 -1.5227 -1.5208 0.6106 0.6120 1.1341 1.1348 1.8858 1.8886 2.6322 2.6341 3.2129 3.2148 3.8641 3.8671 4.6115 4.6143 5.1914 5.1934 5.5524 5.5577 5.8400 5.8409 6.2412 6.2457 6.5655 6.5691 6.8366 6.8517 7.0234 7.0279 7.5151 7.5368 8.0942 8.0991 8.2601 8.2746 8.4745 8.4849 10.0484 10.0547 10.4852 10.5018 10.8244 10.8358 11.2876 11.2896 k = 0.0000-0.3462-0.0166 ( 5088 PWs) bands (ev): -4.7493 -4.7491 -3.5820 -3.5814 -1.9861 -1.9846 -1.5244 -1.5224 0.6099 0.6116 1.1464 1.1473 1.8860 1.8889 2.6615 2.6635 3.2330 3.2351 3.8681 3.8716 4.5339 4.5372 5.1382 5.1398 5.5130 5.5191 5.8010 5.8018 6.2455 6.2489 6.5538 6.5571 6.8553 6.8682 6.9846 6.9895 7.5285 7.5510 8.0812 8.0850 8.3054 8.3188 8.4837 8.4948 10.0770 10.0839 10.5165 10.5331 10.8959 10.9075 11.2663 11.2681 k = 0.0000-0.3312-0.0159 ( 5086 PWs) bands (ev): -4.7991 -4.7989 -3.5022 -3.5015 -1.9968 -1.9953 -1.5269 -1.5247 0.6091 0.6109 1.1601 1.1612 1.8854 1.8882 2.6942 2.6961 3.2559 3.2580 3.8686 3.8726 4.4626 4.4665 5.0848 5.0861 5.4674 5.4741 5.7536 5.7542 6.2297 6.2324 6.5444 6.5476 6.8596 6.8671 6.9760 6.9846 7.5385 7.5612 8.0694 8.0728 8.3482 8.3613 8.4930 8.5053 10.1080 10.1154 10.5476 10.5641 10.9454 10.9579 11.2752 11.2781 k = 0.0000-0.3161-0.0151 ( 5081 PWs) bands (ev): -4.8473 -4.8471 -3.4207 -3.4200 -2.0080 -2.0065 -1.5300 -1.5277 0.6078 0.6098 1.1750 1.1764 1.8838 1.8865 2.7298 2.7315 3.2814 3.2835 3.8636 3.8681 4.4008 4.4052 5.0320 5.0329 5.4159 5.4233 5.7001 5.7003 6.1969 6.1997 6.5367 6.5400 6.8333 6.8376 7.0097 7.0203 7.5434 7.5659 8.0602 8.0638 8.3875 8.4009 8.5026 8.5165 10.1406 10.1483 10.5773 10.5935 10.9625 10.9756 11.3270 11.3316 k = 0.0000-0.3010-0.0144 ( 5081 PWs) bands (ev): -4.8937 -4.8935 -3.3379 -3.3371 -2.0195 -2.0179 -1.5340 -1.5315 0.6058 0.6080 1.1913 1.1928 1.8811 1.8836 2.7679 2.7694 3.3093 3.3113 3.8512 3.8562 4.3512 4.3562 4.9802 4.9807 5.3588 5.3668 5.6420 5.6422 6.1519 6.1552 6.5296 6.5334 6.7947 6.7998 7.0613 7.0721 7.5425 7.5644 8.0544 8.0589 8.4225 8.4372 8.5123 8.5287 10.1735 10.1813 10.6039 10.6195 10.9622 10.9757 11.4069 11.4131 k = 0.0000-0.2860-0.0137 ( 5081 PWs) bands (ev): -4.9382 -4.9380 -3.2541 -3.2533 -2.0311 -2.0295 -1.5386 -1.5362 0.6028 0.6051 1.2088 1.2106 1.8773 1.8796 2.8082 2.8095 3.3391 3.3410 3.8305 3.8358 4.3155 4.3208 4.9300 4.9305 5.2968 5.3052 5.5810 5.5816 6.0990 6.1026 6.5223 6.5269 6.7545 6.7616 7.1157 7.1263 7.5355 7.5565 8.0527 8.0584 8.4526 8.4697 8.5226 8.5426 10.2052 10.2129 10.6263 10.6408 10.9650 10.9787 11.4907 11.4992 k = 0.0000-0.2709-0.0130 ( 5084 PWs) bands (ev): -4.9807 -4.9805 -3.1695 -3.1686 -2.0426 -2.0410 -1.5441 -1.5415 0.5983 0.6007 1.2276 1.2296 1.8725 1.8744 2.8502 2.8514 3.3703 3.3719 3.8026 3.8079 4.2933 4.2989 4.8819 4.8829 5.2305 5.2394 5.5189 5.5199 6.0414 6.0451 6.5139 6.5197 6.7156 6.7248 7.1657 7.1763 7.5237 7.5435 8.0550 8.0619 8.4775 8.4975 8.5343 8.5582 10.2344 10.2417 10.6455 10.6586 10.9808 10.9945 11.5622 11.5730 k = 0.0000-0.2559-0.0122 ( 5089 PWs) bands (ev): -5.0211 -5.0210 -3.0844 -3.0834 -2.0540 -2.0524 -1.5502 -1.5476 0.5918 0.5942 1.2477 1.2500 1.8666 1.8682 2.8935 2.8947 3.4017 3.4029 3.7701 3.7754 4.2823 4.2880 4.8367 4.8383 5.1611 5.1703 5.4568 5.4583 5.9813 5.9849 6.5036 6.5109 6.6786 6.6901 7.2062 7.2169 7.5090 7.5274 8.0609 8.0687 8.4979 8.5196 8.5489 8.5752 10.2608 10.2676 10.6642 10.6761 11.0116 11.0251 11.6169 11.6291 k = 0.0000-0.2408-0.0115 ( 5089 PWs) bands (ev): -5.0594 -5.0593 -2.9991 -2.9981 -2.0651 -2.0636 -1.5569 -1.5544 0.5828 0.5853 1.2692 1.2717 1.8600 1.8611 2.9378 2.9391 3.4313 3.4322 3.7376 3.7426 4.2792 4.2849 4.7947 4.7971 5.0899 5.0994 5.3962 5.3980 5.9204 5.9238 6.4905 6.4996 6.6439 6.6576 7.2333 7.2441 7.4943 7.5110 8.0696 8.0781 8.5148 8.5357 8.5668 8.5927 10.2854 10.2916 10.6851 10.6963 11.0549 11.0682 11.6590 11.6716 k = 0.0000-0.2258-0.0108 ( 5089 PWs) bands (ev): -5.0956 -5.0955 -2.9138 -2.9127 -2.0758 -2.0744 -1.5643 -1.5617 0.5709 0.5734 1.2920 1.2947 1.8529 1.8536 2.9828 2.9843 3.4558 3.4572 3.7098 3.7146 4.2808 4.2865 4.7559 4.7592 5.0187 5.0284 5.3382 5.3404 5.8601 5.8633 6.4741 6.4847 6.6115 6.6272 7.2442 7.2548 7.4822 7.4967 8.0805 8.0894 8.5296 8.5483 8.5860 8.6099 10.3107 10.3164 10.7089 10.7201 11.1080 11.1209 11.6937 11.7059 k = 0.0000-0.2107-0.0101 ( 5088 PWs) bands (ev): -5.1295 -5.1294 -2.8290 -2.8279 -2.0861 -2.0847 -1.5721 -1.5695 0.5558 0.5582 1.3161 1.3190 1.8454 1.8457 3.0281 3.0300 3.4710 3.4737 3.6922 3.6969 4.2843 4.2899 4.7195 4.7238 4.9497 4.9595 5.2843 5.2868 5.8013 5.8042 6.4537 6.4655 6.5815 6.5986 7.2391 7.2492 7.4728 7.4847 8.0930 8.1021 8.5430 8.5595 8.6047 8.6265 10.3396 10.3451 10.7347 10.7461 11.1682 11.1808 11.7238 11.7350 k = 0.0000-0.1957-0.0094 ( 5092 PWs) bands (ev): -5.1612 -5.1611 -2.7451 -2.7438 -2.0958 -2.0945 -1.5802 -1.5776 0.5372 0.5395 1.3413 1.3443 1.8378 1.8381 3.0737 3.0760 3.4740 3.4781 3.6883 3.6932 4.2877 4.2931 4.6838 4.6892 4.8858 4.8953 5.2363 5.2390 5.7450 5.7477 6.4290 6.4413 6.5537 6.5713 7.2211 7.2307 7.4634 7.4731 8.1067 8.1157 8.5555 8.5701 8.6223 8.6421 10.3746 10.3799 10.7606 10.7725 11.2332 11.2454 11.7499 11.7589 k = 0.0000-0.1806-0.0086 ( 5096 PWs) bands (ev): -5.1907 -5.1906 -2.6624 -2.6610 -2.1049 -2.1037 -1.5887 -1.5861 0.5151 0.5171 1.3675 1.3705 1.8303 1.8309 3.1193 3.1219 3.4661 3.4712 3.6970 3.7021 4.2891 4.2944 4.6465 4.6529 4.8302 4.8388 5.1960 5.1989 5.6920 5.6945 6.4001 6.4120 6.5273 6.5445 7.1949 7.2039 7.4512 7.4591 8.1211 8.1299 8.5674 8.5804 8.6390 8.6568 10.4170 10.4224 10.7852 10.7975 11.3006 11.3125 11.7716 11.7771 k = 0.0000-0.1656-0.0079 ( 5098 PWs) bands (ev): -5.2178 -5.2178 -2.5814 -2.5800 -2.1133 -2.1122 -1.5973 -1.5947 0.4895 0.4914 1.3943 1.3973 1.8233 1.8243 3.1646 3.1676 3.4522 3.4577 3.7127 3.7179 4.2868 4.2921 4.6064 4.6137 4.7846 4.7917 5.1657 5.1685 5.6430 5.6456 6.3672 6.3781 6.5012 6.5173 7.1643 7.1727 7.4348 7.4413 8.1357 8.1441 8.5788 8.5902 8.6548 8.6707 10.4671 10.4728 10.8076 10.8203 11.3678 11.3794 11.7890 11.7906 k = 0.0000-0.1505-0.0072 ( 5098 PWs) bands (ev): -5.2427 -5.2426 -2.5029 -2.5014 -2.1210 -2.1200 -1.6060 -1.6034 0.4610 0.4626 1.4214 1.4245 1.8171 1.8184 3.2093 3.2128 3.4368 3.4426 3.7302 3.7354 4.2782 4.2840 4.5661 4.5741 4.7481 4.7532 5.1468 5.1493 5.5991 5.6018 6.3305 6.3402 6.4742 6.4888 7.1322 7.1400 7.4142 7.4197 8.1500 8.1579 8.5896 8.5995 8.6700 8.6840 10.5242 10.5305 10.8273 10.8405 11.4321 11.4434 11.8018 11.8041 k = 0.0000-0.1355-0.0065 ( 5099 PWs) bands (ev): -5.2652 -5.2651 -2.4275 -2.4259 -2.1277 -2.1268 -1.6147 -1.6121 0.4300 0.4314 1.4485 1.4514 1.8117 1.8133 3.2530 3.2568 3.4228 3.4287 3.7462 3.7514 4.2603 4.2666 4.5308 4.5394 4.7177 4.7209 5.1398 5.1418 5.5613 5.5642 6.2904 6.2987 6.4456 6.4584 7.1005 7.1077 7.3906 7.3954 8.1636 8.1710 8.5996 8.6081 8.6844 8.6965 10.5867 10.5940 10.8447 10.8585 11.4910 11.5022 11.8134 11.8184 k = 0.0000-0.1204-0.0058 ( 5108 PWs) bands (ev): -5.2854 -5.2853 -2.3562 -2.3545 -2.1332 -2.1326 -1.6233 -1.6208 0.3974 0.3986 1.4749 1.4778 1.8073 1.8091 3.2943 3.2985 3.4123 3.4184 3.7593 3.7645 4.2305 4.2375 4.5050 4.5137 4.6917 4.6940 5.1434 5.1449 5.5308 5.5340 6.2471 6.2541 6.4150 6.4260 7.0705 7.0771 7.3655 7.3697 8.1762 8.1829 8.6086 8.6158 8.6979 8.7082 10.6517 10.6606 10.8607 10.8757 11.5430 11.5542 11.8264 11.8333 k = 0.0000-0.1054-0.0050 ( 5105 PWs) bands (ev): -5.3032 -5.3032 -2.2902 -2.2885 -2.1371 -2.1366 -1.6317 -1.6292 0.3642 0.3653 1.5002 1.5029 1.8039 1.8058 3.3302 3.3344 3.4090 3.4149 3.7693 3.7744 4.1899 4.1973 4.4876 4.4962 4.6705 4.6735 5.1551 5.1561 5.5091 5.5125 6.2009 6.2066 6.3828 6.3920 7.0433 7.0491 7.3405 7.3442 8.1875 8.1935 8.6167 8.6227 8.7105 8.7191 10.7149 10.7264 10.8776 10.8946 11.5879 11.5990 11.8406 11.8489 k = 0.0000-0.0903-0.0043 ( 5099 PWs) bands (ev): -5.3187 -5.3187 -2.2321 -2.2304 -2.1379 -2.1372 -1.6399 -1.6375 0.3317 0.3326 1.5239 1.5263 1.8013 1.8032 3.3532 3.3562 3.4206 3.4254 3.7770 3.7821 4.1422 4.1498 4.4742 4.4820 4.6567 4.6605 5.1715 5.1721 5.4977 5.5011 6.1521 6.1567 6.3499 6.3574 7.0194 7.0244 7.3170 7.3203 8.1975 8.2027 8.6238 8.6286 8.7219 8.7289 10.7696 10.7836 10.9008 10.9198 11.6267 11.6376 11.8554 11.8644 k = 0.0000-0.0753-0.0036 ( 5094 PWs) bands (ev): -5.3318 -5.3318 -2.1896 -2.1878 -2.1290 -2.1276 -1.6477 -1.6454 0.3011 0.3018 1.5452 1.5474 1.7994 1.8013 3.3603 3.3621 3.4481 3.4516 3.7835 3.7886 4.0913 4.0990 4.4605 4.4672 4.6512 4.6552 5.1888 5.1893 5.4978 5.5012 6.1014 6.1049 6.3177 6.3235 6.9992 7.0034 7.2960 7.2988 8.2060 8.2104 8.6298 8.6336 8.7319 8.7375 10.8085 10.8220 10.9382 10.9561 11.6610 11.6715 11.8695 11.8787 k = 0.0000-0.0602-0.0029 ( 5093 PWs) bands (ev): -5.3426 -5.3425 -2.1724 -2.1711 -2.1011 -2.0994 -1.6549 -1.6528 0.2737 0.2742 1.5636 1.5655 1.7982 1.7999 3.3606 3.3622 3.4801 3.4833 3.7905 3.7958 4.0403 4.0480 4.4457 4.4511 4.6525 4.6561 5.2042 5.2049 5.5095 5.5128 6.0499 6.0526 6.2878 6.2921 6.9828 6.9861 7.2783 7.2806 8.2131 8.2166 8.6347 8.6376 8.7404 8.7447 10.8313 10.8414 10.9869 11.0008 11.6921 11.7020 11.8815 11.8904 k = 0.0000-0.0452-0.0022 ( 5092 PWs) bands (ev): -5.3509 -5.3509 -2.1688 -2.1680 -2.0673 -2.0658 -1.6612 -1.6594 0.2507 0.2511 1.5787 1.5802 1.7975 1.7989 3.3595 3.3609 3.5102 3.5130 3.7997 3.8054 3.9915 3.9992 4.4314 4.4353 4.6574 4.6602 5.2162 5.2169 5.5309 5.5338 5.9997 6.0019 6.2621 6.2652 6.9702 6.9727 7.2643 7.2660 8.2186 8.2212 8.6385 8.6406 8.7473 8.7503 10.8438 10.8506 11.0351 11.0451 11.7207 11.7296 11.8905 11.8986 k = 0.0000-0.0301-0.0014 ( 5090 PWs) bands (ev): -5.3569 -5.3569 -2.1684 -2.1679 -2.0396 -2.0385 -1.6661 -1.6648 0.2334 0.2337 1.5899 1.5910 1.7972 1.7982 3.3586 3.3596 3.5347 3.5369 3.8127 3.8187 3.9470 3.9544 4.4195 4.4220 4.6629 4.6648 5.2244 5.2251 5.5569 5.5592 5.9548 5.9564 6.2424 6.2444 6.9615 6.9631 7.2542 7.2554 8.2227 8.2244 8.6414 8.6427 8.7524 8.7544 10.8508 10.8550 11.0745 11.0809 11.7458 11.7530 11.8960 11.9025 k = 0.0000-0.0151-0.0007 ( 5091 PWs) bands (ev): -5.3605 -5.3605 -2.1685 -2.1683 -2.0219 -2.0213 -1.6693 -1.6686 0.2227 0.2228 1.5969 1.5975 1.7972 1.7977 3.3582 3.3587 3.5510 3.5522 3.8301 3.8356 3.9101 3.9164 4.4119 4.4132 4.6671 4.6680 5.2293 5.2296 5.5797 5.5810 5.9219 5.9228 6.2302 6.2311 6.9564 6.9573 7.2483 7.2489 8.2253 8.2262 8.6432 8.6438 8.7556 8.7566 10.8547 10.8567 11.1004 11.1036 11.7647 11.7689 11.8989 11.9027 k = 0.0000 0.0000 0.0000 ( 5091 PWs) bands (ev): -5.3617 -5.3617 -2.1685 -2.1685 -2.0156 -2.0156 -1.6701 -1.6701 0.2191 0.2191 1.5995 1.5995 1.7974 1.7974 3.3583 3.3583 3.5571 3.5571 3.8446 3.8446 3.8945 3.8945 4.4097 4.4097 4.6689 4.6689 5.2310 5.2310 5.5895 5.5895 5.9097 5.9097 6.2263 6.2263 6.9550 6.9550 7.2465 7.2465 8.2264 8.2264 8.6440 8.6440 8.7570 8.7570 10.8565 10.8565 11.1103 11.1103 11.7733 11.7733 11.9010 11.9010 k = 0.0000 0.0000 0.0000 ( 5091 PWs) bands (ev): -5.3617 -5.3617 -2.1685 -2.1685 -2.0156 -2.0156 -1.6701 -1.6701 0.2191 0.2191 1.5995 1.5995 1.7974 1.7974 3.3583 3.3583 3.5571 3.5571 3.8446 3.8446 3.8945 3.8945 4.4097 4.4097 4.6689 4.6689 5.2310 5.2310 5.5895 5.5895 5.9097 5.9097 6.2263 6.2263 6.9550 6.9550 7.2465 7.2465 8.2264 8.2264 8.6440 8.6440 8.7570 8.7570 10.8565 10.8565 11.1103 11.1103 11.7733 11.7733 11.9010 11.9010 k = 0.0135 0.0048 0.0056 ( 5089 PWs) bands (ev): -5.3605 -5.3605 -2.1753 -2.1746 -2.0103 -2.0095 -1.6715 -1.6714 0.2205 0.2206 1.5957 1.5965 1.7939 1.7946 3.3520 3.3545 3.5495 3.5532 3.8251 3.8319 3.9220 3.9269 4.4000 4.4014 4.6806 4.6826 5.2346 5.2353 5.5810 5.5824 5.9196 5.9210 6.2286 6.2292 6.9543 6.9548 7.2475 7.2479 8.2231 8.2238 8.6424 8.6439 8.7554 8.7569 10.8492 10.8523 11.0969 11.0985 11.7406 11.7493 11.9167 11.9236 k = 0.0270 0.0096 0.0112 ( 5094 PWs) bands (ev): -5.3569 -5.3569 -2.1924 -2.1912 -1.9958 -1.9945 -1.6755 -1.6754 0.2248 0.2250 1.5853 1.5870 1.7844 1.7858 3.3340 3.3385 3.5375 3.5434 3.8045 3.8118 3.9792 3.9837 4.3778 4.3799 4.7131 4.7163 5.2459 5.2474 5.5605 5.5630 5.9475 5.9501 6.2360 6.2373 6.9526 6.9536 7.2507 7.2516 8.2140 8.2154 8.6390 8.6422 8.7520 8.7551 10.8303 10.8365 11.0607 11.0638 11.6775 11.6899 11.9477 11.9569 k = 0.0405 0.0144 0.0168 ( 5097 PWs) bands (ev): -5.3510 -5.3509 -2.2159 -2.2145 -1.9762 -1.9746 -1.6822 -1.6819 0.2319 0.2322 1.5691 1.5715 1.7689 1.7709 3.3017 3.3069 3.5327 3.5390 3.7876 3.7946 4.0455 4.0494 4.3524 4.3547 4.7576 4.7613 5.2642 5.2666 5.5350 5.5388 5.9873 5.9907 6.2486 6.2507 6.9500 6.9514 7.2563 7.2575 8.1991 8.2012 8.6338 8.6386 8.7470 8.7517 10.8000 10.8092 11.0080 11.0123 11.6016 11.6162 11.9704 11.9808 k = 0.0541 0.0192 0.0223 ( 5098 PWs) bands (ev): -5.3426 -5.3426 -2.2430 -2.2415 -1.9545 -1.9527 -1.6913 -1.6910 0.2416 0.2419 1.5478 1.5508 1.7478 1.7502 3.2566 3.2616 3.5398 3.5453 3.7718 3.7783 4.1120 4.1154 4.3329 4.3352 4.8075 4.8112 5.2881 5.2916 5.5116 5.5169 6.0337 6.0378 6.2663 6.2692 6.9463 6.9482 7.2641 7.2658 8.1786 8.1813 8.6265 8.6329 8.7406 8.7469 10.7585 10.7708 10.9459 10.9514 11.5188 11.5350 11.9778 11.9888 k = 0.0676 0.0240 0.0279 ( 5103 PWs) bands (ev): -5.3320 -5.3319 -2.2722 -2.2706 -1.9324 -1.9306 -1.7026 -1.7022 0.2534 0.2538 1.5224 1.5260 1.7216 1.7243 3.2034 3.2078 3.5567 3.5612 3.7552 3.7614 4.1649 4.1677 4.3323 4.3349 4.8585 4.8619 5.3144 5.3194 5.4972 5.5047 6.0833 6.0880 6.2888 6.2927 6.9417 6.9439 7.2740 7.2763 8.1528 8.1562 8.6169 8.6249 8.7332 8.7409 10.7064 10.7215 10.8810 10.8874 11.4324 11.4497 11.9699 11.9811 k = 0.0811 0.0288 0.0335 ( 5102 PWs) bands (ev): -5.3189 -5.3189 -2.3028 -2.3012 -1.9113 -1.9094 -1.7158 -1.7154 0.2671 0.2676 1.4941 1.4981 1.6909 1.6938 3.1465 3.1504 3.5797 3.5836 3.7377 3.7437 4.1873 4.1896 4.3665 4.3697 4.9078 4.9107 5.3387 5.3454 5.4992 5.5095 6.1343 6.1394 6.3159 6.3209 6.9361 6.9386 7.2861 7.2889 8.1222 8.1262 8.6047 8.6141 8.7251 8.7340 10.6456 10.6629 10.8176 10.8247 11.3447 11.3628 11.9505 11.9613 k = 0.0946 0.0336 0.0391 ( 5110 PWs) bands (ev): -5.3035 -5.3034 -2.3342 -2.3326 -1.8921 -1.8902 -1.7302 -1.7298 0.2820 0.2827 1.4639 1.4682 1.6565 1.6595 3.0888 3.0923 3.6048 3.6086 3.7205 3.7265 4.1856 4.1880 4.4274 4.4310 4.9535 4.9558 5.3584 5.3662 5.5230 5.5355 6.1855 6.1909 6.3470 6.3531 6.9294 6.9322 7.3000 7.3034 8.0873 8.0918 8.5895 8.6000 8.7168 8.7266 10.5791 10.5980 10.7576 10.7648 11.2578 11.2763 11.9233 11.9334 k = 0.1081 0.0384 0.0447 ( 5108 PWs) bands (ev): -5.2858 -5.2857 -2.3662 -2.3646 -1.8762 -1.8743 -1.7448 -1.7444 0.2976 0.2985 1.4331 1.4376 1.6194 1.6224 3.0321 3.0353 3.6254 3.6295 3.7081 3.7141 4.1768 4.1797 4.4963 4.5002 4.9950 4.9970 5.3773 5.3854 5.5659 5.5798 6.2366 6.2422 6.3812 6.3883 6.9218 6.9246 7.3155 7.3196 8.0490 8.0541 8.5711 8.5822 8.7089 8.7191 10.5107 10.5309 10.7010 10.7079 11.1731 11.1917 11.8909 11.8999 k = 0.1216 0.0432 0.0503 ( 5109 PWs) bands (ev): -5.2657 -5.2656 -2.3987 -2.3972 -1.8659 -1.8641 -1.7574 -1.7570 0.3133 0.3143 1.4025 1.4072 1.5805 1.5834 2.9776 2.9805 3.6304 3.6341 3.7113 3.7160 4.1687 4.1721 4.5638 4.5678 5.0335 5.0357 5.4010 5.4091 5.6209 5.6357 6.2875 6.2932 6.4173 6.4255 6.9131 6.9160 7.3323 7.3371 8.0084 8.0140 8.5493 8.5607 8.7014 8.7117 10.4440 10.4651 10.6474 10.6537 11.0920 11.1103 11.8541 11.8615 k = 0.1351 0.0480 0.0559 ( 5109 PWs) bands (ev): -5.2433 -5.2432 -2.4317 -2.4302 -1.8646 -1.8631 -1.7647 -1.7640 0.3282 0.3293 1.3733 1.3780 1.5410 1.5437 2.9260 2.9286 3.6175 3.6209 3.7292 3.7327 4.1644 4.1685 4.6247 4.6288 5.0722 5.0750 5.4318 5.4400 5.6825 5.6982 6.3379 6.3435 6.4543 6.4634 6.9036 6.9062 7.3498 7.3554 7.9672 7.9730 8.5241 8.5356 8.6947 8.7045 10.3816 10.4035 10.5965 10.6021 11.0158 11.0334 11.8118 11.8172 k = 0.1486 0.0528 0.0615 ( 5112 PWs) bands (ev): -5.2186 -5.2185 -2.4651 -2.4637 -1.8742 -1.8731 -1.7648 -1.7637 0.3414 0.3428 1.3461 1.3508 1.5022 1.5045 2.8779 2.8803 3.5967 3.6001 3.7492 3.7526 4.1663 4.1709 4.6762 4.6801 5.1152 5.1185 5.4692 5.4776 5.7471 5.7636 6.3868 6.3928 6.4915 6.5014 6.8933 6.8954 7.3675 7.3739 7.9269 7.9328 8.4958 8.5072 8.6886 8.6978 10.3254 10.3480 10.5482 10.5534 10.9455 10.9620 11.7607 11.7639 k = 0.1622 0.0576 0.0670 ( 5114 PWs) bands (ev): -5.1916 -5.1915 -2.4991 -2.4977 -1.8930 -1.8920 -1.7594 -1.7580 0.3522 0.3538 1.3214 1.3260 1.4651 1.4671 2.8338 2.8361 3.5736 3.5771 3.7643 3.7678 4.1763 4.1811 4.7170 4.7207 5.1651 5.1686 5.5114 5.5201 5.8123 5.8296 6.4322 6.4393 6.5291 6.5393 6.8825 6.8839 7.3845 7.3917 7.8900 7.8956 8.4651 8.4761 8.6829 8.6914 10.2764 10.2996 10.5027 10.5083 10.8823 10.8973 11.6970 11.6991 k = 0.1757 0.0625 0.0726 ( 5110 PWs) bands (ev): -5.1624 -5.1622 -2.5336 -2.5323 -1.9175 -1.9167 -1.7516 -1.7500 0.3597 0.3615 1.2993 1.3037 1.4316 1.4331 2.7942 2.7962 3.5502 3.5538 3.7716 3.7750 4.1953 4.2001 4.7482 4.7515 5.2220 5.2256 5.5563 5.5651 5.8763 5.8941 6.4711 6.4801 6.5678 6.5779 6.8714 6.8727 7.4003 7.4081 7.8587 7.8638 8.4324 8.4433 8.6777 8.6853 10.2353 10.2590 10.4604 10.4673 10.8270 10.8403 11.6229 11.6247 k = 0.1892 0.0673 0.0782 ( 5110 PWs) bands (ev): -5.1309 -5.1307 -2.5689 -2.5677 -1.9457 -1.9450 -1.7434 -1.7418 0.3632 0.3652 1.2790 1.2830 1.4034 1.4048 2.7594 2.7612 3.5274 3.5311 3.7700 3.7732 4.2232 4.2279 4.7721 4.7748 5.2843 5.2878 5.6016 5.6104 5.9379 5.9559 6.5010 6.5123 6.6076 6.6172 6.8605 6.8637 7.4138 7.4221 7.8358 7.8401 8.3986 8.4093 8.6726 8.6795 10.2020 10.2258 10.4225 10.4312 10.7807 10.7920 11.5449 11.5467 k = 0.2027 0.0721 0.0838 ( 5112 PWs) bands (ev): -5.0971 -5.0970 -2.6050 -2.6039 -1.9762 -1.9756 -1.7358 -1.7342 0.3622 0.3643 1.2588 1.2625 1.3827 1.3849 2.7297 2.7314 3.5059 3.5097 3.7603 3.7631 4.2590 4.2632 4.7909 4.7931 5.3494 5.3527 5.6453 5.6540 5.9957 6.0135 6.5216 6.5350 6.6442 6.6545 6.8533 6.8595 7.4245 7.4329 7.8234 7.8268 8.3643 8.3750 8.6675 8.6738 10.1761 10.1993 10.3903 10.4007 10.7442 10.7534 11.4684 11.4700 k = 0.2162 0.0769 0.0894 ( 5114 PWs) bands (ev): -5.0612 -5.0611 -2.6423 -2.6413 -2.0083 -2.0077 -1.7293 -1.7276 0.3564 0.3587 1.2374 1.2407 1.3718 1.3749 2.7055 2.7069 3.4859 3.4898 3.7437 3.7461 4.3007 4.3046 4.8066 4.8084 5.4147 5.4177 5.6857 5.6940 6.0488 6.0658 6.5347 6.5500 6.6698 6.6829 6.8556 6.8653 7.4317 7.4399 7.8228 7.8261 8.3302 8.3411 8.6622 8.6680 10.1564 10.1782 10.3660 10.3773 10.7180 10.7252 11.3966 11.3982 k = 0.2297 0.0817 0.0950 ( 5121 PWs) bands (ev): -5.0231 -5.0230 -2.6809 -2.6799 -2.0414 -2.0409 -1.7239 -1.7221 0.3460 0.3483 1.2141 1.2174 1.3713 1.3752 2.6869 2.6882 3.4679 3.4719 3.7220 3.7239 4.3466 4.3502 4.8202 4.8216 5.4779 5.4805 5.7208 5.7287 6.0959 6.1114 6.5431 6.5596 6.6790 6.6953 6.8739 6.8858 7.4353 7.4430 7.8344 7.8387 8.2968 8.3080 8.6566 8.6619 10.1418 10.1609 10.3514 10.3624 10.7027 10.7081 11.3314 11.3331 k = 0.2432 0.0865 0.1006 ( 5116 PWs) bands (ev): -4.9829 -4.9828 -2.7211 -2.7201 -2.0750 -2.0746 -1.7196 -1.7179 0.3312 0.3336 1.1899 1.1930 1.3803 1.3846 2.6742 2.6753 3.4521 3.4563 3.6964 3.6980 4.3953 4.3988 4.8323 4.8334 5.5366 5.5389 5.7492 5.7564 6.1357 6.1489 6.5484 6.5650 6.6763 6.6942 6.9066 6.9184 7.4356 7.4423 7.8579 7.8636 8.2643 8.2758 8.6504 8.6555 10.1308 10.1462 10.3480 10.3575 10.6987 10.7026 11.2743 11.2762 k = 0.2568 0.0913 0.1061 ( 5113 PWs) bands (ev): -4.9406 -4.9404 -2.7630 -2.7622 -2.1086 -2.1083 -1.7165 -1.7148 0.3127 0.3151 1.1656 1.1686 1.3970 1.4016 2.6674 2.6684 3.4387 3.4431 3.6682 3.6695 4.4457 4.4491 4.8427 4.8437 5.5884 5.5906 5.7696 5.7761 6.1675 6.1779 6.5497 6.5636 6.6749 6.6911 6.9462 6.9565 7.4336 7.4389 7.8915 7.8988 8.2328 8.2448 8.6434 8.6483 10.1228 10.1342 10.3561 10.3632 10.7063 10.7090 11.2264 11.2287 k = 0.2703 0.0961 0.1117 ( 5112 PWs) bands (ev): -4.8962 -4.8961 -2.8071 -2.8063 -2.1419 -2.1415 -1.7144 -1.7128 0.2911 0.2934 1.1420 1.1448 1.4199 1.4245 2.6666 2.6675 3.4280 3.4325 3.6383 3.6393 4.4968 4.5002 4.8509 4.8520 5.6306 5.6329 5.7818 5.7875 6.1918 6.1993 6.5436 6.5517 6.6871 6.6982 6.9864 6.9946 7.4306 7.4339 7.9329 7.9418 8.2024 8.2150 8.6353 8.6403 10.1178 10.1256 10.3744 10.3792 10.7256 10.7272 11.1888 11.1915 k = 0.2838 0.1009 0.1173 ( 5109 PWs) bands (ev): -4.8499 -4.8497 -2.8533 -2.8526 -2.1743 -2.1739 -1.7132 -1.7116 0.2671 0.2695 1.1193 1.1218 1.4476 1.4523 2.6717 2.6725 3.4200 3.4248 3.6076 3.6084 4.5477 4.5512 4.8564 4.8577 5.6599 5.6625 5.7870 5.7917 6.2103 6.2153 6.5291 6.5319 6.7148 6.7210 7.0232 7.0287 7.4281 7.4297 7.9790 7.9895 8.1734 8.1865 8.6260 8.6311 10.1166 10.1218 10.4013 10.4042 10.7562 10.7570 11.1626 11.1659 k = 0.2973 0.1057 0.1229 ( 5105 PWs) bands (ev): -4.8015 -4.8013 -2.9020 -2.9013 -2.2056 -2.2051 -1.7128 -1.7112 0.2416 0.2439 1.0976 1.1000 1.4791 1.4836 2.6825 2.6831 3.4151 3.4201 3.5768 3.5774 4.5977 4.6014 4.8581 4.8598 5.6731 5.6759 5.7880 5.7916 6.2249 6.2288 6.5104 6.5116 6.7531 6.7573 7.0534 7.0559 7.4265 7.4301 8.0258 8.0387 8.1473 8.1606 8.6153 8.6208 10.1202 10.1243 10.4347 10.4367 10.7963 10.7976 11.1493 11.1535 k = 0.3108 0.1105 0.1285 ( 5107 PWs) bands (ev): -4.7512 -4.7511 -2.9533 -2.9526 -2.2353 -2.2348 -1.7130 -1.7115 0.2152 0.2174 1.0772 1.0793 1.5131 1.5175 2.6985 2.6991 3.4131 3.4185 3.5464 3.5470 4.6455 4.6494 4.8555 4.8576 5.6690 5.6717 5.7873 5.7896 6.2371 6.2414 6.4935 6.4955 6.7973 6.8018 7.0736 7.0752 7.4289 7.4362 8.0626 8.0806 8.1318 8.1448 8.6032 8.6092 10.1300 10.1339 10.4729 10.4749 10.8435 10.8465 11.1509 11.1565 k = 0.3243 0.1153 0.1341 ( 5105 PWs) bands (ev): -4.6991 -4.6989 -3.0070 -3.0064 -2.2632 -2.2626 -1.7136 -1.7122 0.1885 0.1906 1.0578 1.0598 1.5489 1.5532 2.7194 2.7199 3.4139 3.4197 3.5174 3.5181 4.6891 4.6931 4.8487 4.8511 5.6510 5.6533 5.7846 5.7862 6.2473 6.2526 6.4837 6.4855 6.8442 6.8496 7.0824 7.0866 7.4373 7.4480 8.0651 8.0840 8.1548 8.1640 8.5897 8.5963 10.1471 10.1511 10.5151 10.5172 10.8936 10.8987 11.1710 11.1784 k = 0.3378 0.1201 0.1397 ( 5107 PWs) bands (ev): -4.6452 -4.6450 -3.0633 -3.0627 -2.2890 -2.2884 -1.7147 -1.7134 0.1621 0.1641 1.0396 1.0414 1.5856 1.5897 2.7445 2.7449 3.4165 3.4230 3.4913 3.4923 4.7231 4.7266 4.8416 4.8438 5.6241 5.6264 5.7790 5.7809 6.2546 6.2609 6.4827 6.4839 6.8902 6.8967 7.0838 7.0894 7.4514 7.4646 8.0466 8.0643 8.1981 8.2063 8.5748 8.5822 10.1723 10.1764 10.5603 10.5624 10.9416 10.9486 11.2131 11.2221 k = 0.3514 0.1249 0.1452 ( 5105 PWs) bands (ev): -4.5896 -4.5894 -3.1219 -3.1213 -2.3127 -2.3121 -1.7160 -1.7147 0.1364 0.1383 1.0226 1.0242 1.6225 1.6264 2.7730 2.7735 3.4172 3.4239 3.4729 3.4740 4.7348 4.7366 4.8458 4.8471 5.5924 5.5951 5.7719 5.7745 6.2582 6.2653 6.4904 6.4910 6.9300 6.9382 7.0828 7.0883 7.4692 7.4839 8.0257 8.0429 8.2422 8.2506 8.5587 8.5670 10.2061 10.2101 10.6078 10.6098 10.9842 10.9923 11.2781 11.2878 k = 0.3649 0.1297 0.1508 ( 5106 PWs) bands (ev): -4.5324 -4.5322 -3.1827 -3.1821 -2.3342 -2.3336 -1.7174 -1.7163 0.1119 0.1136 1.0068 1.0082 1.6588 1.6625 2.8041 2.8046 3.4085 3.4136 3.4712 3.4719 4.7149 4.7166 4.8666 4.8693 5.5591 5.5621 5.7658 5.7689 6.2580 6.2654 6.5046 6.5057 6.9558 6.9665 7.0877 7.0922 7.4884 7.5036 8.0071 8.0237 8.2836 8.2923 8.5416 8.5509 10.2486 10.2525 10.6570 10.6587 11.0219 11.0302 11.3615 11.3710 k = 0.3784 0.1345 0.1564 ( 5098 PWs) bands (ev): -4.4737 -4.4735 -3.2454 -3.2449 -2.3534 -2.3529 -1.7189 -1.7179 0.0888 0.0904 0.9922 0.9935 1.6939 1.6974 2.8367 2.8373 3.3911 3.3947 3.4837 3.4860 4.6740 4.6765 4.8946 4.8985 5.5259 5.5292 5.7628 5.7663 6.2545 6.2620 6.5232 6.5250 6.9617 6.9743 7.1050 7.1097 7.5067 7.5216 7.9924 8.0082 8.3211 8.3303 8.5239 8.5344 10.2998 10.3034 10.7071 10.7087 11.0564 11.0646 11.4548 11.4636 k = 0.3919 0.1393 0.1620 ( 5092 PWs) bands (ev): -4.4135 -4.4133 -3.3097 -3.3092 -2.3704 -2.3699 -1.7204 -1.7195 0.0675 0.0689 0.9789 0.9800 1.7272 1.7304 2.8698 2.8705 3.3716 3.3744 3.5052 3.5083 4.6213 4.6242 4.9219 4.9265 5.4945 5.4978 5.7646 5.7682 6.2483 6.2556 6.5437 6.5461 6.9529 6.9657 7.1316 7.1366 7.5231 7.5369 7.9826 7.9972 8.3538 8.3639 8.5059 8.5180 10.3591 10.3627 10.7576 10.7592 11.0888 11.0971 11.5466 11.5544 k = 0.4054 0.1441 0.1676 ( 5094 PWs) bands (ev): -4.3522 -4.3520 -3.3753 -3.3748 -2.3853 -2.3848 -1.7218 -1.7210 0.0483 0.0495 0.9670 0.9679 1.7582 1.7610 2.9022 2.9029 3.3531 3.3555 3.5331 3.5366 4.5609 4.5639 4.9448 4.9498 5.4664 5.4697 5.7714 5.7750 6.2399 6.2468 6.5640 6.5668 6.9383 6.9502 7.1592 7.1641 7.5370 7.5495 7.9777 7.9909 8.3808 8.3927 8.4882 8.5027 10.4260 10.4299 10.8076 10.8095 11.1193 11.1278 11.6200 11.6261 k = 0.4189 0.1489 0.1732 ( 5096 PWs) bands (ev): -4.2899 -4.2896 -3.4417 -3.4413 -2.3979 -2.3975 -1.7231 -1.7224 0.0312 0.0322 0.9564 0.9572 1.7862 1.7887 2.9327 2.9335 3.3365 3.3386 3.5664 3.5699 4.4958 4.4987 4.9620 4.9671 5.4430 5.4461 5.7828 5.7862 6.2295 6.2360 6.5824 6.5856 6.9230 6.9337 7.1830 7.1877 7.5489 7.5599 7.9772 7.9889 8.4009 8.4158 8.4725 8.4902 10.4997 10.5039 10.8560 10.8584 11.1470 11.1561 11.6631 11.6674 k = 0.4324 0.1537 0.1788 ( 5090 PWs) bands (ev): -4.2268 -4.2266 -3.5086 -3.5081 -2.4085 -2.4081 -1.7243 -1.7237 0.0165 0.0173 0.9474 0.9481 1.8108 1.8129 2.9602 2.9610 3.3224 3.3243 3.6040 3.6075 4.4285 4.4313 4.9730 4.9780 5.4252 5.4279 5.7976 5.8009 6.2177 6.2237 6.5976 6.6010 6.9100 6.9192 7.2010 7.2053 7.5596 7.5691 7.9802 7.9903 8.4118 8.4286 8.4638 8.4835 10.5786 10.5833 10.9019 10.9045 11.1710 11.1808 11.6827 11.6861 k = 0.4459 0.1585 0.1844 ( 5085 PWs) bands (ev): -4.1637 -4.1634 -3.5751 -3.5747 -2.4171 -2.4168 -1.7253 -1.7248 0.0043 0.0050 0.9399 0.9404 1.8316 1.8334 2.9838 2.9846 3.3110 3.3126 3.6446 3.6479 4.3620 4.3646 4.9786 4.9831 5.4129 5.4153 5.8145 5.8173 6.2051 6.2103 6.6091 6.6125 6.9007 6.9082 7.2128 7.2166 7.5695 7.5776 7.9853 7.9938 8.4125 8.4247 8.4694 8.4840 10.6607 10.6659 10.9439 10.9465 11.1894 11.2001 11.6741 11.6774 k = 0.4595 0.1633 0.1899 ( 5083 PWs) bands (ev): -4.1013 -4.1011 -3.6401 -3.6398 -2.4237 -2.4234 -1.7260 -1.7257 -0.0053 -0.0048 0.9341 0.9344 1.8482 1.8495 3.0028 3.0035 3.3024 3.3037 3.6860 3.6888 4.2998 4.3020 4.9802 4.9839 5.4055 5.4075 5.8313 5.8337 6.1928 6.1971 6.6170 6.6200 6.8952 6.9009 7.2194 7.2225 7.5786 7.5851 7.9912 7.9979 8.4072 8.4143 8.4798 8.4888 10.7422 10.7478 10.9808 10.9835 11.2001 11.2117 11.6226 11.6267 k = 0.4730 0.1681 0.1955 ( 5081 PWs) bands (ev): -4.0421 -4.0419 -3.7014 -3.7011 -2.4283 -2.4282 -1.7266 -1.7263 -0.0122 -0.0118 0.9298 0.9301 1.8603 1.8613 3.0167 3.0172 3.2965 3.2974 3.7240 3.7262 4.2466 4.2484 4.9797 4.9823 5.4017 5.4030 5.8461 5.8478 6.1822 6.1853 6.6218 6.6241 6.8929 6.8967 7.2226 7.2248 7.5864 7.5909 7.9968 8.0015 8.4009 8.4048 8.4886 8.4938 10.8166 10.8219 11.0123 11.0156 11.2005 11.2122 11.5626 11.5668 k = 0.4865 0.1729 0.2011 ( 5081 PWs) bands (ev): -3.9925 -3.9923 -3.7522 -3.7520 -2.4311 -2.4310 -1.7269 -1.7268 -0.0163 -0.0161 0.9273 0.9275 1.8678 1.8683 3.0251 3.0254 3.2931 3.2936 3.7524 3.7537 4.2094 4.2104 4.9789 4.9803 5.4001 5.4008 5.8564 5.8574 6.1752 6.1769 6.6245 6.6257 6.8926 6.8945 7.2239 7.2250 7.5920 7.5943 8.0012 8.0036 8.3965 8.3982 8.4945 8.4969 10.8723 10.8758 11.0385 11.0419 11.1917 11.2005 11.5188 11.5218 k = 0.5000 0.1777 0.2067 ( 5084 PWs) bands (ev): -3.9702 -3.9702 -3.7747 -3.7747 -2.4320 -2.4320 -1.7269 -1.7269 -0.0176 -0.0176 0.9265 0.9265 1.8705 1.8705 3.0281 3.0281 3.2922 3.2922 3.7637 3.7637 4.1961 4.1961 4.9790 4.9790 5.4000 5.4000 5.8604 5.8604 6.1732 6.1732 6.6257 6.6257 6.8932 6.8932 7.2245 7.2245 7.5947 7.5947 8.0035 8.0035 8.3954 8.3954 8.4972 8.4972 10.8946 10.8946 11.0527 11.0527 11.1879 11.1879 11.5041 11.5041 k = 0.5000-0.2889 0.1844 ( 5124 PWs) bands (ev): -3.8327 -3.8327 -3.3832 -3.3832 -2.8584 -2.8584 -1.9211 -1.9211 -0.0518 -0.0518 0.5433 0.5433 1.8980 1.8980 2.1084 2.1084 3.7296 3.7296 3.8966 3.8966 4.7309 4.7309 4.9532 4.9532 5.9478 5.9478 6.3310 6.3310 6.6825 6.6825 6.7012 6.7012 6.9022 6.9022 6.9965 6.9965 7.7244 7.7244 7.8764 7.8764 8.1416 8.1416 8.6438 8.6438 10.6894 10.6894 11.3621 11.3621 11.5268 11.5268 11.8677 11.8677 k = 0.4875-0.2817 0.1798 ( 5122 PWs) bands (ev): -3.8446 -3.8445 -3.3718 -3.3716 -2.8567 -2.8566 -1.9208 -1.9208 -0.0506 -0.0502 0.5447 0.5449 1.8956 1.8963 2.1088 2.1089 3.6894 3.6926 3.9384 3.9411 4.7169 4.7182 4.9603 4.9616 5.9490 5.9502 6.3233 6.3256 6.6494 6.6540 6.7205 6.7254 6.8965 6.8999 7.0124 7.0165 7.7174 7.7224 7.8763 7.8809 8.1420 8.1444 8.6421 8.6427 10.6861 10.6877 11.3592 11.3607 11.5221 11.5227 11.8564 11.8591 k = 0.4750-0.2744 0.1751 ( 5119 PWs) bands (ev): -3.8771 -3.8768 -3.3408 -3.3405 -2.8516 -2.8513 -1.9201 -1.9200 -0.0468 -0.0458 0.5491 0.5496 1.8889 1.8903 2.1102 2.1105 3.6189 3.6230 4.0214 4.0245 4.6819 4.6840 4.9785 4.9806 5.9531 5.9555 6.3026 6.3070 6.6096 6.6149 6.7317 6.7360 6.8976 6.9033 7.0517 7.0580 7.7035 7.7125 7.8804 7.8885 8.1457 8.1504 8.6378 8.6391 10.6783 10.6813 11.3515 11.3540 11.5076 11.5092 11.8178 11.8225 k = 0.4625-0.2672 0.1705 ( 5112 PWs) bands (ev): -3.9235 -3.9231 -3.2970 -3.2966 -2.8427 -2.8423 -1.9188 -1.9186 -0.0402 -0.0388 0.5565 0.5572 1.8778 1.8798 2.1128 2.1131 3.5470 3.5514 4.1134 4.1164 4.6357 4.6380 5.0003 5.0026 5.9583 5.9619 6.2702 6.2763 6.5733 6.5798 6.7241 6.7277 6.9144 6.9215 7.0993 7.1069 7.6859 7.6977 7.8869 7.8972 8.1526 8.1592 8.6311 8.6329 10.6669 10.6712 11.3362 11.3390 11.4818 11.4860 11.7656 11.7725 k = 0.4500-0.2600 0.1659 ( 5108 PWs) bands (ev): -3.9783 -3.9779 -3.2466 -3.2461 -2.8296 -2.8291 -1.9168 -1.9165 -0.0310 -0.0292 0.5669 0.5678 1.8619 1.8645 2.1167 2.1171 3.4802 3.4848 4.2033 4.2060 4.5878 4.5900 5.0214 5.0234 5.9608 5.9653 6.2303 6.2373 6.5430 6.5504 6.7062 6.7095 6.9395 6.9475 7.1473 7.1561 7.6684 7.6822 7.8941 7.9056 8.1625 8.1707 8.6221 8.6246 10.6533 10.6589 11.3053 11.3081 11.4484 11.4571 11.7168 11.7256 k = 0.4375-0.2528 0.1613 ( 5108 PWs) bands (ev): -4.0377 -4.0373 -3.1940 -3.1935 -2.8117 -2.8111 -1.9141 -1.9137 -0.0194 -0.0171 0.5802 0.5813 1.8410 1.8442 2.1222 2.1227 3.4206 3.4254 4.2752 4.2778 4.5539 4.5562 5.0401 5.0418 5.9537 5.9586 6.1915 6.1988 6.5178 6.5258 6.6854 6.6887 6.9651 6.9736 7.1905 7.2003 7.6551 7.6701 7.9014 7.9135 8.1747 8.1842 8.6115 8.6145 10.6391 10.6457 11.2485 11.2519 11.4197 11.4328 11.6793 11.6897 k = 0.4250-0.2455 0.1567 ( 5102 PWs) bands (ev): -4.0997 -4.0993 -3.1422 -3.1418 -2.7883 -2.7875 -1.9104 -1.9100 -0.0053 -0.0026 0.5963 0.5976 1.8150 1.8186 2.1296 2.1301 3.3695 3.3744 4.2986 4.3017 4.5636 4.5672 5.0570 5.0581 5.9279 5.9323 6.1650 6.1718 6.4955 6.5040 6.6652 6.6686 6.9864 6.9953 7.2246 7.2355 7.6500 7.6656 7.9088 7.9212 8.1887 8.1993 8.5995 8.6031 10.6258 10.6333 11.1684 11.1715 11.4019 11.4175 11.6528 11.6643 k = 0.4125-0.2383 0.1521 ( 5102 PWs) bands (ev): -4.1628 -4.1624 -3.0936 -3.0933 -2.7587 -2.7578 -1.9058 -1.9052 0.0109 0.0140 0.6153 0.6167 1.7840 1.7879 2.1390 2.1396 3.3272 3.3322 4.2663 4.2698 4.6237 4.6284 5.0735 5.0745 5.8797 5.8831 6.1551 6.1612 6.4743 6.4833 6.6469 6.6505 7.0001 7.0092 7.2475 7.2593 7.6557 7.6712 7.9166 7.9293 8.2035 8.2152 8.5869 8.5910 10.6146 10.6229 11.0762 11.0787 11.3910 11.4080 11.6342 11.6465 k = 0.4000-0.2311 0.1475 ( 5105 PWs) bands (ev): -4.2262 -4.2258 -3.0496 -3.0493 -2.7228 -2.7217 -1.8998 -1.8992 0.0291 0.0326 0.6369 0.6385 1.7481 1.7522 2.1507 2.1513 3.2941 3.2990 4.2076 4.2110 4.7021 4.7077 5.0930 5.0951 5.8149 5.8175 6.1557 6.1615 6.4534 6.4628 6.6304 6.6345 7.0043 7.0133 7.2604 7.2727 7.6718 7.6866 7.9251 7.9382 8.2184 8.2313 8.5743 8.5789 10.6065 10.6154 10.9815 10.9835 11.3829 11.4010 11.6211 11.6341 k = 0.3875-0.2239 0.1429 ( 5109 PWs) bands (ev): -4.2893 -4.2889 -3.0106 -3.0103 -2.6810 -2.6797 -1.8924 -1.8916 0.0492 0.0530 0.6610 0.6628 1.7080 1.7122 2.1647 2.1654 3.2699 3.2747 4.1393 4.1425 4.7758 4.7825 5.1214 5.1253 5.7409 5.7431 6.1587 6.1644 6.4329 6.4425 6.6152 6.6198 6.9985 7.0070 7.2668 7.2789 7.6946 7.7083 7.9346 7.9481 8.2330 8.2473 8.5625 8.5676 10.6022 10.6114 10.8905 10.8921 11.3758 11.3945 11.6123 11.6259 k = 0.3750-0.2167 0.1383 ( 5113 PWs) bands (ev): -4.3517 -4.3514 -2.9762 -2.9759 -2.6345 -2.6331 -1.8832 -1.8823 0.0707 0.0748 0.6876 0.6895 1.6644 1.6687 2.1811 2.1819 3.2541 3.2588 4.0677 4.0708 4.8319 4.8394 5.1655 5.1710 5.6636 5.6655 6.1583 6.1637 6.4139 6.4234 6.5996 6.6047 6.9849 6.9921 7.2697 7.2812 7.7189 7.7312 7.9449 7.9587 8.2469 8.2628 8.5523 8.5580 10.6020 10.6108 10.8078 10.8089 11.3686 11.3877 11.6073 11.6211 k = 0.3625-0.2094 0.1337 ( 5117 PWs) bands (ev): -4.4132 -4.4129 -2.9455 -2.9451 -2.5851 -2.5835 -1.8720 -1.8710 0.0934 0.0978 0.7165 0.7184 1.6183 1.6227 2.2001 2.2011 3.2462 3.2506 3.9958 3.9986 4.8653 4.8731 5.2251 5.2316 5.5885 5.5903 6.1501 6.1549 6.3979 6.4067 6.5816 6.5869 6.9676 6.9732 7.2707 7.2811 7.7396 7.7504 7.9557 7.9696 8.2609 8.2783 8.5442 8.5506 10.6051 10.6117 10.7366 10.7392 11.3610 11.3800 11.6052 11.6191 k = 0.3500-0.2022 0.1291 ( 5115 PWs) bands (ev): -4.4734 -4.4731 -2.9174 -2.9169 -2.5344 -2.5327 -1.8585 -1.8574 0.1171 0.1217 0.7473 0.7494 1.5708 1.5752 2.2218 2.2230 3.2453 3.2494 3.9252 3.9279 4.8794 4.8869 5.2847 5.2918 5.5277 5.5293 6.1312 6.1353 6.3858 6.3936 6.5588 6.5639 6.9518 6.9557 7.2696 7.2789 7.7524 7.7615 7.9668 7.9802 8.2759 8.2945 8.5388 8.5457 10.6050 10.6080 10.6828 10.6933 11.3529 11.3716 11.6051 11.6190 k = 0.3375-0.1950 0.1244 ( 5112 PWs) bands (ev): -4.5323 -4.5320 -2.8910 -2.8904 -2.4841 -2.4823 -1.8425 -1.8412 0.1413 0.1461 0.7800 0.7821 1.5230 1.5274 2.2462 2.2475 3.2505 3.2542 3.8573 3.8598 4.8799 4.8870 5.3034 5.3099 5.5159 5.5168 6.1010 6.1045 6.3772 6.3837 6.5295 6.5340 6.9417 6.9441 7.2660 7.2742 7.7539 7.7613 7.9780 7.9900 8.2933 8.3124 8.5359 8.5434 10.5810 10.5924 10.6630 10.6830 11.3446 11.3627 11.6055 11.6190 k = 0.3250-0.1878 0.1198 ( 5111 PWs) bands (ev): -4.5897 -4.5894 -2.8654 -2.8647 -2.4356 -2.4336 -1.8238 -1.8223 0.1656 0.1706 0.8142 0.8163 1.4764 1.4808 2.2734 2.2749 3.2606 3.2639 3.7932 3.7958 4.8710 4.8777 5.2608 5.2659 5.5666 5.5684 6.0608 6.0641 6.3705 6.3756 6.4937 6.4974 6.9393 6.9415 7.2594 7.2666 7.7423 7.7483 7.9889 7.9991 8.3139 8.3329 8.5354 8.5434 10.5497 10.5633 10.6733 10.6955 11.3366 11.3539 11.6041 11.6172 k = 0.3125-0.1805 0.1152 ( 5103 PWs) bands (ev): -4.6454 -4.6452 -2.8403 -2.8395 -2.3898 -2.3878 -1.8023 -1.8008 0.1895 0.1946 0.8496 0.8517 1.4321 1.4364 2.3033 2.3050 3.2746 3.2773 3.7344 3.7370 4.8545 4.8609 5.1944 5.1989 5.6375 5.6400 6.0144 6.0175 6.3634 6.3671 6.4532 6.4560 6.9447 6.9480 7.2496 7.2559 7.7174 7.7227 7.9995 8.0078 8.3378 8.3561 8.5370 8.5454 10.5236 10.5384 10.6928 10.7160 11.3293 11.3455 11.5983 11.6106 k = 0.3000-0.1733 0.1106 ( 5105 PWs) bands (ev): -4.6995 -4.6992 -2.8151 -2.8142 -2.3475 -2.3455 -1.7783 -1.7766 0.2126 0.2177 0.8859 0.8878 1.3914 1.3957 2.3360 2.3379 3.2907 3.2928 3.6823 3.6852 4.8302 4.8364 5.1250 5.1292 5.7001 5.7031 5.9700 5.9730 6.3520 6.3547 6.4118 6.4142 6.9570 6.9616 7.2366 7.2420 7.6811 7.6864 8.0095 8.0162 8.3641 8.3814 8.5405 8.5491 10.5050 10.5210 10.7133 10.7377 11.3228 11.3377 11.5861 11.5968 k = 0.2875-0.1661 0.1060 ( 5104 PWs) bands (ev): -4.7517 -4.7515 -2.7896 -2.7887 -2.3091 -2.3070 -1.7520 -1.7503 0.2342 0.2393 0.9225 0.9244 1.3557 1.3601 2.3715 2.3735 3.3071 3.3084 3.6390 3.6425 4.7970 4.8030 5.0602 5.0641 5.7288 5.7317 5.9476 5.9499 6.3284 6.3319 6.3769 6.3810 6.9740 6.9796 7.2210 7.2256 7.6363 7.6419 8.0191 8.0245 8.3918 8.4076 8.5460 8.5546 10.4925 10.5101 10.7297 10.7552 11.3162 11.3293 11.5699 11.5783 k = 0.2750-0.1589 0.1014 ( 5108 PWs) bands (ev): -4.8020 -4.8018 -2.7637 -2.7627 -2.2746 -2.2726 -1.7242 -1.7224 0.2537 0.2587 0.9590 0.9608 1.3263 1.3307 2.4095 2.4118 3.3211 3.3222 3.6069 3.6113 4.7532 4.7589 5.0043 5.0078 5.7028 5.7056 5.9655 5.9666 6.2904 6.2938 6.3545 6.3587 6.9919 6.9986 7.2043 7.2083 7.5865 7.5927 8.0284 8.0329 8.4194 8.4334 8.5538 8.5621 10.4835 10.5028 10.7379 10.7643 11.3069 11.3179 11.5602 11.5659 k = 0.2625-0.1517 0.0968 ( 5106 PWs) bands (ev): -4.8505 -4.8503 -2.7372 -2.7361 -2.2439 -2.2418 -1.6957 -1.6938 0.2707 0.2755 0.9949 0.9967 1.3046 1.3090 2.4501 2.4525 3.3299 3.3318 3.5888 3.5943 4.6983 4.7037 4.9586 4.9616 5.6404 5.6431 6.0028 6.0040 6.2473 6.2497 6.3354 6.3392 7.0054 7.0128 7.1897 7.1935 7.5355 7.5424 8.0377 8.0417 8.4460 8.4577 8.5643 8.5717 10.4738 10.4946 10.7369 10.7635 11.2928 11.3018 11.5694 11.5729 k = 0.2500-0.1444 0.0922 ( 5106 PWs) bands (ev): -4.8969 -4.8967 -2.7100 -2.7088 -2.2166 -2.2146 -1.6673 -1.6653 0.2845 0.2891 1.0296 1.0316 1.2914 1.2960 2.4928 2.4953 3.3330 3.3357 3.5860 3.5924 4.6344 4.6394 4.9219 4.9244 5.5626 5.5653 6.0363 6.0389 6.2052 6.2068 6.3144 6.3183 7.0078 7.0155 7.1808 7.1846 7.4879 7.4954 8.0474 8.0513 8.4705 8.4794 8.5777 8.5837 10.4586 10.4798 10.7315 10.7569 11.2755 11.2833 11.6020 11.6042 k = 0.2375-0.1372 0.0876 ( 5107 PWs) bands (ev): -4.9413 -4.9411 -2.6822 -2.6809 -2.1922 -2.1903 -1.6401 -1.6380 0.2949 0.2993 1.0628 1.0651 1.2877 1.2924 2.5375 2.5402 3.3323 3.3355 3.5970 3.6039 4.5644 4.5692 4.8912 4.8934 5.4781 5.4809 6.0530 6.0577 6.1687 6.1705 6.2913 6.2961 6.9953 7.0025 7.1766 7.1800 7.4497 7.4575 8.0578 8.0619 8.4922 8.4984 8.5934 8.5979 10.4333 10.4532 10.7304 10.7528 11.2588 11.2658 11.6520 11.6539 k = 0.2250-0.1300 0.0830 ( 5106 PWs) bands (ev): -4.9836 -4.9834 -2.6536 -2.6523 -2.1705 -2.1686 -1.6150 -1.6129 0.3017 0.3057 1.0947 1.0974 1.2932 1.2980 2.5839 2.5866 3.3314 3.3348 3.6182 3.6252 4.4912 4.4958 4.8640 4.8661 5.3910 5.3937 6.0433 6.0497 6.1411 6.1442 6.2701 6.2765 6.9701 6.9763 7.1686 7.1704 7.4279 7.4353 8.0692 8.0736 8.5109 8.5152 8.6104 8.6142 10.3979 10.4153 10.7398 10.7581 11.2449 11.2515 11.7079 11.7110 k = 0.2125-0.1228 0.0784 ( 5107 PWs) bands (ev): -5.0238 -5.0237 -2.6243 -2.6229 -2.1508 -2.1491 -1.5928 -1.5906 0.3051 0.3087 1.1259 1.1290 1.3073 1.3121 2.6314 2.6341 3.3340 3.3374 3.6459 3.6528 4.4166 4.4212 4.8383 4.8405 5.3037 5.3064 6.0115 6.0180 6.1132 6.1177 6.2568 6.2649 6.9360 6.9408 7.1487 7.1497 7.4248 7.4315 8.0816 8.0863 8.5264 8.5309 8.6273 8.6316 10.3572 10.3721 10.7601 10.7746 11.2343 11.2404 11.7571 11.7622 k = 0.2000-0.1156 0.0737 ( 5107 PWs) bands (ev): -5.0619 -5.0617 -2.5943 -2.5929 -2.1330 -2.1313 -1.5742 -1.5720 0.3052 0.3085 1.1575 1.1610 1.3282 1.3330 2.6798 2.6825 3.3425 3.3459 3.6770 3.6838 4.3421 4.3466 4.8126 4.8149 5.2181 5.2208 5.9687 5.9751 6.0737 6.0792 6.2528 6.2618 6.8942 6.8979 7.1185 7.1209 7.4346 7.4410 8.0950 8.0998 8.5396 8.5457 8.6434 8.6489 10.3185 10.3315 10.7893 10.8008 11.2268 11.2325 11.7925 11.7995 k = 0.1875-0.1083 0.0691 ( 5103 PWs) bands (ev): -5.0978 -5.0976 -2.5636 -2.5622 -2.1167 -2.1151 -1.5597 -1.5574 0.3027 0.3056 1.1905 1.1944 1.3541 1.3589 2.7287 2.7314 3.3585 3.3618 3.7094 3.7160 4.2686 4.2729 4.7856 4.7881 5.1363 5.1388 5.9195 5.9258 6.0250 6.0309 6.2529 6.2624 6.8443 6.8479 7.0866 7.0897 7.4488 7.4553 8.1090 8.1139 8.5517 8.5593 8.6582 8.6648 10.2881 10.2997 10.8249 10.8344 11.2223 11.2276 11.8161 11.8244 k = 0.1750-0.1011 0.0645 ( 5099 PWs) bands (ev): -5.1314 -5.1313 -2.5324 -2.5310 -2.1017 -2.1001 -1.5496 -1.5473 0.2981 0.3007 1.2257 1.2297 1.3834 1.3881 2.7781 2.7807 3.3824 3.3857 3.7417 3.7478 4.1968 4.2009 4.7559 4.7587 5.0600 5.0623 5.8646 5.8705 5.9734 5.9791 6.2528 6.2629 6.7855 6.7908 7.0579 7.0614 7.4612 7.4678 8.1232 8.1281 8.5629 8.5717 8.6714 8.6788 10.2704 10.2812 10.8649 10.8733 11.2210 11.2260 11.8322 11.8412 k = 0.1625-0.0939 0.0599 ( 5105 PWs) bands (ev): -5.1629 -5.1628 -2.5007 -2.4992 -2.0879 -2.0863 -1.5440 -1.5417 0.2919 0.2942 1.2630 1.2673 1.4148 1.4194 2.8279 2.8304 3.4138 3.4171 3.7722 3.7778 4.1277 4.1315 4.7221 4.7253 4.9912 4.9932 5.8038 5.8090 5.9240 5.9289 6.2504 6.2612 6.7192 6.7268 7.0346 7.0382 7.4680 7.4744 8.1373 8.1420 8.5732 8.5830 8.6828 8.6908 10.2680 10.2783 10.9074 10.9155 11.2234 11.2284 11.8443 11.8535 k = 0.1500-0.0867 0.0553 ( 5110 PWs) bands (ev): -5.1921 -5.1920 -2.4686 -2.4671 -2.0752 -2.0736 -1.5429 -1.5405 0.2847 0.2868 1.3022 1.3065 1.4476 1.4521 2.8784 2.8808 3.4514 3.4548 3.7998 3.8043 4.0628 4.0663 4.6829 4.6866 4.9316 4.9332 5.7384 5.7428 5.8785 5.8826 6.2446 6.2565 6.6478 6.6577 7.0165 7.0200 7.4674 7.4734 8.1507 8.1553 8.5828 8.5931 8.6928 8.7010 10.2818 10.2919 10.9501 10.9588 11.2306 11.2364 11.8540 11.8632 k = 0.1375-0.0794 0.0507 ( 5113 PWs) bands (ev): -5.2190 -5.2189 -2.4363 -2.4347 -2.0635 -2.0619 -1.5460 -1.5436 0.2770 0.2788 1.3423 1.3468 1.4815 1.4859 2.9299 2.9322 3.4931 3.4964 3.8219 3.8245 4.0051 4.0089 4.6379 4.6421 4.8818 4.8830 5.6712 5.6750 5.8371 5.8404 6.2346 6.2479 6.5740 6.5861 7.0026 7.0060 7.4589 7.4645 8.1633 8.1676 8.5917 8.6020 8.7017 8.7098 10.3112 10.3212 10.9903 11.0001 11.2448 11.2520 11.8623 11.8713 k = 0.1250-0.0722 0.0461 ( 5113 PWs) bands (ev): -5.2437 -5.2436 -2.4038 -2.4022 -2.0529 -2.0513 -1.5529 -1.5505 0.2690 0.2705 1.3825 1.3869 1.5164 1.5205 2.9828 2.9850 3.5354 3.5385 3.8298 3.8321 3.9634 3.9691 4.5873 4.5921 4.8415 4.8424 5.6050 5.6084 5.7989 5.8018 6.2193 6.2340 6.5010 6.5153 6.9919 6.9952 7.4433 7.4483 8.1747 8.1788 8.5998 8.6098 8.7099 8.7175 10.3544 10.3644 11.0250 11.0360 11.2688 11.2777 11.8696 11.8784 k = 0.1125-0.0650 0.0415 ( 5112 PWs) bands (ev): -5.2660 -5.2659 -2.3715 -2.3699 -2.0435 -2.0418 -1.5631 -1.5608 0.2610 0.2624 1.4214 1.4256 1.5523 1.5561 3.0371 3.0392 3.5737 3.5767 3.8108 3.8154 3.9547 3.9615 4.5322 4.5374 4.8093 4.8103 5.5422 5.5455 5.7636 5.7663 6.1970 6.2129 6.4332 6.4490 6.9836 6.9867 7.4218 7.4263 8.1849 8.1886 8.6073 8.6166 8.7175 8.7245 10.4087 10.4189 11.0521 11.0637 11.3048 11.3150 11.8761 11.8846 k = 0.1000-0.0578 0.0369 ( 5107 PWs) bands (ev): -5.2860 -5.2859 -2.3396 -2.3380 -2.0353 -2.0335 -1.5760 -1.5737 0.2533 0.2545 1.4577 1.4617 1.5891 1.5926 3.0927 3.0948 3.6027 3.6057 3.7744 3.7792 3.9777 3.9830 4.4732 4.4787 4.7838 4.7853 5.4843 5.4876 5.7309 5.7335 6.1660 6.1819 6.3754 6.3915 6.9771 6.9799 7.3962 7.4001 8.1938 8.1972 8.6141 8.6225 8.7247 8.7310 10.4711 10.4815 11.0713 11.0827 11.3525 11.3635 11.8820 11.8902 k = 0.0875-0.0506 0.0323 ( 5103 PWs) bands (ev): -5.3037 -5.3036 -2.3084 -2.3068 -2.0283 -2.0265 -1.5908 -1.5886 0.2460 0.2470 1.4906 1.4941 1.6266 1.6296 3.1488 3.1510 3.6170 3.6202 3.7383 3.7432 4.0182 4.0215 4.4112 4.4168 4.7639 4.7658 5.4320 5.4352 5.7008 5.7034 6.1259 6.1399 6.3311 6.3454 6.9718 6.9743 7.3684 7.3719 8.2015 8.2046 8.6203 8.6277 8.7314 8.7368 10.5382 10.5486 11.0842 11.0950 11.4093 11.4209 11.8872 11.8952 k = 0.0750-0.0433 0.0277 ( 5105 PWs) bands (ev): -5.3191 -5.3190 -2.2783 -2.2768 -2.0229 -2.0210 -1.6067 -1.6047 0.2393 0.2402 1.5193 1.5222 1.6638 1.6662 3.2040 3.2065 3.6127 3.6164 3.7142 3.7201 4.0675 4.0693 4.3482 4.3539 4.7478 4.7504 5.3852 5.3884 5.6734 5.6759 6.0798 6.0907 6.2992 6.3105 6.9674 6.9696 7.3404 7.3435 8.2081 8.2108 8.6258 8.6322 8.7376 8.7421 10.6063 10.6166 11.0927 11.1027 11.4722 11.4842 11.8915 11.8995 k = 0.0625-0.0361 0.0230 ( 5102 PWs) bands (ev): -5.3321 -5.3320 -2.2501 -2.2486 -2.0189 -2.0171 -1.6228 -1.6209 0.2334 0.2341 1.5437 1.5460 1.6994 1.7012 3.2555 3.2586 3.5942 3.5986 3.7059 3.7127 4.1131 4.1150 4.2924 4.2978 4.7338 4.7370 5.3436 5.3466 5.6490 5.6514 6.0330 6.0409 6.2756 6.2840 6.9637 6.9655 7.3141 7.3167 8.2136 8.2159 8.6308 8.6361 8.7431 8.7467 10.6720 10.6820 11.0984 11.1074 11.5379 11.5504 11.8948 11.9030 k = 0.0500-0.0289 0.0184 ( 5097 PWs) bands (ev): -5.3427 -5.3427 -2.2243 -2.2229 -2.0165 -2.0147 -1.6380 -1.6363 0.2284 0.2289 1.5636 1.5654 1.7316 1.7330 3.2992 3.3030 3.5738 3.5792 3.7097 3.7172 4.1218 4.1254 4.2738 4.2777 4.7200 4.7237 5.3070 5.3098 5.6281 5.6303 5.9903 5.9959 6.2576 6.2635 6.9606 6.9621 7.2908 7.2929 8.2181 8.2199 8.6350 8.6393 8.7477 8.7506 10.7318 10.7411 11.1022 11.1103 11.6035 11.6162 11.8971 11.9055 k = 0.0375-0.0217 0.0138 ( 5098 PWs) bands (ev): -5.3510 -5.3510 -2.2019 -2.2007 -2.0154 -2.0139 -1.6512 -1.6499 0.2243 0.2247 1.5791 1.5805 1.7589 1.7599 3.3306 3.3348 3.5602 3.5663 3.7256 3.7336 4.0747 4.0798 4.3079 4.3112 4.7048 4.7088 5.2759 5.2782 5.6113 5.6131 5.9553 5.9590 6.2438 6.2478 6.9581 6.9593 7.2717 7.2734 8.2216 8.2230 8.6385 8.6417 8.7515 8.7536 10.7826 10.7906 11.1049 11.1117 11.6653 11.6776 11.8983 11.9067 k = 0.0250-0.0144 0.0092 ( 5090 PWs) bands (ev): -5.3569 -5.3569 -2.1843 -2.1834 -2.0153 -2.0141 -1.6616 -1.6606 0.2214 0.2217 1.5903 1.5911 1.7797 1.7803 3.3483 3.3518 3.5553 3.5606 3.7564 3.7643 4.0075 4.0133 4.3555 4.3586 4.6884 4.6921 5.2516 5.2533 5.5990 5.6003 5.9297 5.9321 6.2338 6.2363 6.9563 6.9571 7.2576 7.2588 8.2241 8.2251 8.6412 8.6433 8.7543 8.7557 10.8217 10.8277 11.1070 11.1120 11.7184 11.7292 11.8987 11.9063 k = 0.0125-0.0072 0.0046 ( 5088 PWs) bands (ev): -5.3605 -5.3605 -2.1728 -2.1722 -2.0156 -2.0149 -1.6680 -1.6676 0.2196 0.2198 1.5971 1.5975 1.7928 1.7931 3.3558 3.3578 3.5556 3.5585 3.8017 3.8088 3.9388 3.9448 4.3940 4.3960 4.6741 4.6766 5.2361 5.2370 5.5917 5.5924 5.9144 5.9156 6.2279 6.2291 6.9553 6.9557 7.2492 7.2498 8.2258 8.2262 8.6430 8.6441 8.7562 8.7569 10.8468 10.8501 11.1088 11.1115 11.7567 11.7635 11.8991 11.9041 k = 0.0000 0.0000 0.0000 ( 5091 PWs) bands (ev): -5.3617 -5.3617 -2.1685 -2.1685 -2.0156 -2.0156 -1.6701 -1.6701 0.2191 0.2191 1.5995 1.5995 1.7974 1.7974 3.3583 3.3583 3.5571 3.5571 3.8446 3.8446 3.8945 3.8945 4.4097 4.4097 4.6689 4.6689 5.2310 5.2310 5.5895 5.5895 5.9097 5.9097 6.2263 6.2263 6.9550 6.9550 7.2465 7.2465 8.2264 8.2264 8.6440 8.6440 8.7570 8.7570 10.8565 10.8565 11.1103 11.1103 11.7733 11.7733 11.9010 11.9010 k = 0.0000 0.0000 0.0000 ( 5091 PWs) bands (ev): -5.3617 -5.3617 -2.1685 -2.1685 -2.0156 -2.0156 -1.6701 -1.6701 0.2191 0.2191 1.5995 1.5995 1.7974 1.7974 3.3583 3.3583 3.5571 3.5571 3.8446 3.8446 3.8945 3.8945 4.4097 4.4097 4.6689 4.6689 5.2310 5.2310 5.5895 5.5895 5.9097 5.9097 6.2263 6.2263 6.9550 6.9550 7.2465 7.2465 8.2264 8.2264 8.6440 8.6440 8.7570 8.7570 10.8565 10.8565 11.1103 11.1103 11.7733 11.7733 11.9010 11.9010 k =-0.0132-0.0047 0.0060 ( 5090 PWs) bands (ev): -5.3605 -5.3605 -2.1715 -2.1711 -2.0143 -2.0139 -1.6711 -1.6710 0.2209 0.2211 1.5963 1.5964 1.7938 1.7942 3.3570 3.3580 3.5484 3.5508 3.8380 3.8429 3.9064 3.9102 4.3979 4.3996 4.6747 4.6771 5.2384 5.2392 5.5924 5.5932 5.9131 5.9143 6.2301 6.2310 6.9547 6.9551 7.2460 7.2464 8.2251 8.2256 8.6421 8.6436 8.7551 8.7565 10.8528 10.8543 11.0998 11.1011 11.7632 11.7675 11.9021 11.9055 k =-0.0263-0.0094 0.0119 ( 5093 PWs) bands (ev): -5.3571 -5.3570 -2.1794 -2.1788 -2.0106 -2.0098 -1.6740 -1.6739 0.2266 0.2269 1.5872 1.5874 1.7837 1.7844 3.3541 3.3562 3.5276 3.5317 3.8301 3.8355 3.9402 3.9441 4.3682 4.3710 4.6930 4.6968 5.2600 5.2615 5.6021 5.6038 5.9244 5.9268 6.2422 6.2439 6.9541 6.9548 7.2450 7.2457 8.2217 8.2227 8.6379 8.6410 8.7507 8.7534 10.8428 10.8456 11.0714 11.0738 11.7393 11.7468 11.9076 11.9134 k =-0.0395-0.0140 0.0179 ( 5089 PWs) bands (ev): -5.3513 -5.3513 -2.1915 -2.1907 -2.0054 -2.0044 -1.6788 -1.6786 0.2361 0.2365 1.5722 1.5726 1.7674 1.7685 3.3488 3.3520 3.5004 3.5056 3.8207 3.8254 3.9864 3.9897 4.3286 4.3315 4.7201 4.7246 5.2921 5.2939 5.6189 5.6215 5.9438 5.9474 6.2623 6.2648 6.9532 6.9543 7.2433 7.2444 8.2162 8.2177 8.6315 8.6362 8.7439 8.7480 10.8250 10.8292 11.0302 11.0334 11.7050 11.7145 11.9141 11.9213 k =-0.0526-0.0187 0.0238 ( 5095 PWs) bands (ev): -5.3433 -5.3432 -2.2065 -2.2057 -2.0000 -1.9987 -1.6854 -1.6850 0.2493 0.2497 1.5519 1.5525 1.7455 1.7470 3.3395 3.3438 3.4725 3.4783 3.8064 3.8104 4.0401 4.0431 4.2869 4.2897 4.7537 4.7583 5.3301 5.3321 5.6431 5.6467 5.9716 5.9762 6.2898 6.2932 6.9522 6.9536 7.2408 7.2423 8.2086 8.2105 8.6228 8.6292 8.7349 8.7403 10.7973 10.8026 10.9831 10.9868 11.6629 11.6732 11.9192 11.9270 k =-0.0658-0.0234 0.0298 ( 5103 PWs) bands (ev): -5.3329 -5.3329 -2.2237 -2.2228 -1.9952 -1.9938 -1.6935 -1.6931 0.2659 0.2665 1.5264 1.5273 1.7190 1.7209 3.3242 3.3290 3.4490 3.4547 3.7836 3.7871 4.0977 4.1006 4.2513 4.2538 4.7922 4.7968 5.3703 5.3722 5.6749 5.6795 6.0078 6.0133 6.3242 6.3282 6.9510 6.9528 7.2374 7.2393 8.1987 8.2010 8.6120 8.6200 8.7238 8.7305 10.7569 10.7629 10.9373 10.9416 11.6148 11.6252 11.9212 11.9289 k =-0.0789-0.0281 0.0357 ( 5107 PWs) bands (ev): -5.3203 -5.3203 -2.2424 -2.2415 -1.9921 -1.9906 -1.7031 -1.7026 0.2859 0.2866 1.4962 1.4974 1.6893 1.6917 3.3013 3.3059 3.4328 3.4376 3.7494 3.7529 4.1506 4.1532 4.2342 4.2368 4.8346 4.8391 5.4104 5.4119 5.7140 5.7194 6.0520 6.0583 6.3645 6.3692 6.9499 6.9521 7.2330 7.2354 8.1866 8.1893 8.5992 8.6089 8.7109 8.7189 10.7037 10.7099 10.8969 10.9021 11.5623 11.5724 11.9182 11.9254 k =-0.0921-0.0327 0.0417 ( 5114 PWs) bands (ev): -5.3054 -5.3054 -2.2620 -2.2611 -1.9913 -1.9897 -1.7139 -1.7133 0.3089 0.3097 1.4613 1.4628 1.6580 1.6608 3.2721 3.2761 3.4228 3.4263 3.7033 3.7067 4.1720 4.1739 4.2643 4.2677 4.8798 4.8843 5.4493 5.4505 5.7594 5.7655 6.1034 6.1103 6.4099 6.4151 6.9490 6.9516 7.2274 7.2302 8.1722 8.1753 8.5847 8.5959 8.6965 8.7055 10.6414 10.6476 10.8617 10.8680 11.5069 11.5164 11.9076 11.9141 k =-0.1053-0.0374 0.0476 ( 5110 PWs) bands (ev): -5.2883 -5.2882 -2.2823 -2.2814 -1.9935 -1.9919 -1.7256 -1.7249 0.3347 0.3355 1.4219 1.4238 1.6267 1.6299 3.2389 3.2421 3.4162 3.4183 3.6467 3.6500 4.1742 4.1762 4.3288 4.3326 4.9268 4.9312 5.4873 5.4882 5.8103 5.8167 6.1607 6.1682 6.4591 6.4649 6.9486 6.9515 7.2202 7.2236 8.1557 8.1592 8.5688 8.5815 8.6807 8.6907 10.5752 10.5817 10.8293 10.8367 11.4494 11.4582 11.8861 11.8920 k =-0.1184-0.0421 0.0536 ( 5103 PWs) bands (ev): -5.2689 -5.2688 -2.3029 -2.3021 -1.9993 -1.9977 -1.7379 -1.7370 0.3628 0.3637 1.3786 1.3807 1.5969 1.6004 3.2038 3.2064 3.4101 3.4113 3.5828 3.5858 4.1804 4.1828 4.4027 4.4067 4.9746 4.9790 5.5248 5.5255 5.8656 5.8720 6.2224 6.2302 6.5108 6.5171 6.9492 6.9523 7.2113 7.2154 8.1372 8.1409 8.5518 8.5660 8.6638 8.6746 10.5098 10.5168 10.7978 10.8063 11.3907 11.3990 11.8519 11.8578 k =-0.1316-0.0468 0.0595 ( 5104 PWs) bands (ev): -5.2473 -5.2472 -2.3237 -2.3229 -2.0091 -2.0076 -1.7504 -1.7493 0.3927 0.3936 1.3322 1.3343 1.5696 1.5734 3.1679 3.1699 3.4024 3.4034 3.5152 3.5178 4.1937 4.1963 4.4805 4.4847 5.0226 5.0270 5.5624 5.5632 5.9243 5.9306 6.2864 6.2946 6.5637 6.5704 6.9510 6.9544 7.2006 7.2055 8.1169 8.1208 8.5344 8.5500 8.6459 8.6573 10.4487 10.4562 10.7660 10.7757 11.3315 11.3393 11.8079 11.8142 k =-0.1447-0.0515 0.0655 ( 5113 PWs) bands (ev): -5.2234 -5.2233 -2.3445 -2.3438 -2.0234 -2.0219 -1.7627 -1.7616 0.4236 0.4246 1.2838 1.2860 1.5456 1.5494 3.1314 3.1331 3.3894 3.3912 3.4497 3.4516 4.2131 4.2161 4.5604 4.5648 5.0704 5.0747 5.6004 5.6015 5.9856 5.9916 6.3508 6.3593 6.6159 6.6230 6.9548 6.9584 7.1881 7.1940 8.0954 8.0994 8.5168 8.5338 8.6272 8.6391 10.3943 10.4025 10.7336 10.7443 11.2724 11.2800 11.7605 11.7669 k =-0.1579-0.0561 0.0714 ( 5113 PWs) bands (ev): -5.1974 -5.1973 -2.3653 -2.3647 -2.0423 -2.0409 -1.7747 -1.7735 0.4548 0.4559 1.2350 1.2372 1.5249 1.5287 3.0942 3.0954 3.3543 3.3573 3.4057 3.4069 4.2377 4.2409 4.6413 4.6458 5.1179 5.1221 5.6390 5.6406 6.0485 6.0542 6.4137 6.4224 6.6656 6.6731 6.9610 6.9649 7.1743 7.1816 8.0732 8.0773 8.4997 8.5181 8.6080 8.6203 10.3488 10.3576 10.7004 10.7122 11.2145 11.2219 11.7145 11.7210 k =-0.1711-0.0608 0.0774 ( 5116 PWs) bands (ev): -5.1692 -5.1690 -2.3860 -2.3854 -2.0659 -2.0645 -1.7863 -1.7849 0.4848 0.4861 1.1878 1.1901 1.5076 1.5115 3.0552 3.0562 3.2953 3.2983 3.3877 3.3900 4.2662 4.2697 4.7218 4.7265 5.1655 5.1695 5.6783 5.6803 6.1119 6.1171 6.4728 6.4816 6.7110 6.7189 6.9697 6.9745 7.1602 7.1696 8.0513 8.0554 8.4835 8.5034 8.5884 8.6012 10.3135 10.3229 10.6662 10.6790 11.1591 11.1665 11.6729 11.6793 k =-0.1842-0.0655 0.0833 ( 5113 PWs) bands (ev): -5.1388 -5.1387 -2.4067 -2.4061 -2.0939 -2.0927 -1.7974 -1.7960 0.5121 0.5136 1.1444 1.1468 1.4937 1.4975 3.0129 3.0137 3.2365 3.2394 3.3752 3.3782 4.2977 4.3014 4.8006 4.8054 5.2136 5.2175 5.7181 5.7206 6.1745 6.1794 6.5256 6.5344 6.7503 6.7585 6.9798 6.9873 7.1484 7.1610 8.0305 8.0346 8.4683 8.4900 8.5687 8.5823 10.2895 10.2994 10.6310 10.6447 11.1082 11.1155 11.6367 11.6429 k =-0.1974-0.0702 0.0893 ( 5114 PWs) bands (ev): -5.1063 -5.1062 -2.4274 -2.4269 -2.1260 -2.1249 -1.8082 -1.8067 0.5344 0.5363 1.1075 1.1101 1.4830 1.4867 2.9658 2.9665 3.1850 3.1877 3.3639 3.3674 4.3313 4.3351 4.8759 4.8808 5.2629 5.2667 5.7582 5.7612 6.2352 6.2398 6.5697 6.5782 6.7813 6.7898 6.9908 7.0026 7.1426 7.1595 8.0119 8.0160 8.4543 8.4782 8.5491 8.5638 10.2773 10.2876 10.5945 10.6089 11.0637 11.0710 11.6061 11.6122 k =-0.2105-0.0748 0.0952 ( 5111 PWs) bands (ev): -5.0717 -5.0716 -2.4485 -2.4479 -2.1616 -2.1606 -1.8187 -1.8171 0.5492 0.5516 1.0799 1.0828 1.4753 1.4789 2.9132 2.9138 3.1431 3.1455 3.3536 3.3576 4.3662 4.3701 4.9458 4.9507 5.3142 5.3177 5.7984 5.8021 6.2927 6.2970 6.6031 6.6113 6.8003 6.8084 7.0052 7.0208 7.1471 7.1680 7.9965 8.0007 8.4415 8.4680 8.5301 8.5463 10.2768 10.2874 10.5567 10.5717 11.0280 11.0350 11.5808 11.5866 k =-0.2237-0.0795 0.1012 ( 5111 PWs) bands (ev): -5.0351 -5.0350 -2.4702 -2.4695 -2.2000 -2.1991 -1.8291 -1.8275 0.5542 0.5569 1.0641 1.0675 1.4706 1.4740 2.8560 2.8564 3.1106 3.1127 3.3446 3.3491 4.4017 4.4057 5.0084 5.0134 5.3675 5.3709 5.8387 5.8429 6.3458 6.3502 6.6253 6.6332 6.8032 6.8097 7.0288 7.0460 7.1624 7.1864 7.9852 7.9898 8.4297 8.4593 8.5117 8.5302 10.2869 10.2978 10.5183 10.5336 11.0031 11.0095 11.5601 11.5657 k =-0.2368-0.0842 0.1071 ( 5112 PWs) bands (ev): -4.9965 -4.9964 -2.4931 -2.4923 -2.2402 -2.2394 -1.8394 -1.8378 0.5481 0.5511 1.0616 1.0652 1.4686 1.4719 2.7958 2.7963 3.0861 3.0879 3.3376 3.3425 4.4372 4.4413 5.0622 5.0671 5.4225 5.4257 5.8790 5.8836 6.3936 6.3982 6.6363 6.6444 6.7904 6.7949 7.0637 7.0808 7.1859 7.2119 7.9787 7.9838 8.4186 8.4519 8.4943 8.5159 10.3044 10.3155 10.4817 10.4972 10.9903 10.9960 11.5430 11.5483 k =-0.2500-0.0889 0.1131 ( 5110 PWs) bands (ev): -4.9559 -4.9558 -2.5181 -2.5172 -2.2811 -2.2804 -1.8498 -1.8481 0.5316 0.5347 1.0713 1.0752 1.4693 1.4724 2.7347 2.7353 3.0681 3.0696 3.3332 3.3385 4.4722 4.4763 5.1063 5.1110 5.4777 5.4808 5.9191 5.9241 6.4345 6.4398 6.6359 6.6450 6.7699 6.7730 7.1059 7.1229 7.2150 7.2424 7.9773 7.9831 8.4078 8.4451 8.4785 8.5037 10.3208 10.3315 10.4554 10.4701 10.9904 10.9953 11.5279 11.5330 k =-0.2632-0.0936 0.1190 ( 5110 PWs) bands (ev): -4.9135 -4.9133 -2.5464 -2.5453 -2.3210 -2.3203 -1.8601 -1.8584 0.5069 0.5101 1.0908 1.0948 1.4727 1.4755 2.6740 2.6748 3.0552 3.0566 3.3320 3.3376 4.5062 4.5102 5.1398 5.1443 5.5314 5.5344 5.9588 5.9641 6.4659 6.4722 6.6237 6.6337 6.7537 6.7559 7.1504 7.1668 7.2494 7.2771 7.9807 7.9875 8.3968 8.4375 8.4653 8.4936 10.3185 10.3266 10.4581 10.4689 11.0034 11.0075 11.5117 11.5161 k =-0.2763-0.0982 0.1250 ( 5111 PWs) bands (ev): -4.8692 -4.8690 -2.5793 -2.5782 -2.3582 -2.3575 -1.8706 -1.8689 0.4768 0.4798 1.1168 1.1208 1.4788 1.4814 2.6150 2.6160 3.0467 3.0481 3.3347 3.3406 4.5386 4.5426 5.1625 5.1668 5.5817 5.5847 5.9974 6.0026 6.4816 6.4885 6.6044 6.6144 6.7508 6.7542 7.1930 7.2073 7.2903 7.3163 7.9884 7.9962 8.3855 8.4274 8.4560 8.4857 10.2906 10.2979 10.4911 10.4985 11.0285 11.0320 11.4861 11.4913 k =-0.2895-0.1029 0.1310 ( 5107 PWs) bands (ev): -4.8231 -4.8229 -2.6181 -2.6169 -2.3912 -2.3904 -1.8810 -1.8793 0.4435 0.4464 1.1461 1.1501 1.4878 1.4901 2.5583 2.5596 3.0420 3.0433 3.3418 3.3480 4.5689 4.5729 5.1738 5.1778 5.6275 5.6305 6.0331 6.0381 6.4730 6.4787 6.5914 6.5989 6.7652 6.7707 7.2315 7.2421 7.3378 7.3601 7.9995 8.0083 8.3738 8.4146 8.4505 8.4797 10.2512 10.2590 10.5379 10.5439 11.0641 11.0672 11.4526 11.4594 k =-0.3026-0.1076 0.1369 ( 5103 PWs) bands (ev): -4.7753 -4.7751 -2.6632 -2.6620 -2.4190 -2.4183 -1.8914 -1.8897 0.4090 0.4117 1.1761 1.1801 1.4998 1.5019 2.5046 2.5060 3.0407 3.0420 3.3537 3.3600 4.5967 4.6005 5.1733 5.1771 5.6688 5.6717 6.0626 6.0674 6.4431 6.4472 6.5867 6.5915 6.7973 6.8045 7.2659 7.2724 7.3891 7.4074 8.0128 8.0226 8.3616 8.4005 8.4474 8.4753 10.2089 10.2172 10.5880 10.5932 11.1070 11.1100 11.4255 11.4332 k =-0.3158-0.1123 0.1429 ( 5103 PWs) bands (ev): -4.7260 -4.7258 -2.7143 -2.7131 -2.4418 -2.4411 -1.9018 -1.9001 0.3745 0.3770 1.2045 1.2086 1.5150 1.5169 2.4542 2.4559 3.0426 3.0440 3.3708 3.3772 4.6212 4.6250 5.1609 5.1644 5.7063 5.7091 6.0814 6.0858 6.4070 6.4104 6.5828 6.5865 6.8445 6.8530 7.2972 7.3005 7.4416 7.4565 8.0273 8.0381 8.3492 8.3858 8.4456 8.4720 10.1667 10.1753 10.6347 10.6391 11.1519 11.1551 11.4156 11.4241 k =-0.3289-0.1169 0.1488 ( 5097 PWs) bands (ev): -4.6752 -4.6750 -2.7702 -2.7692 -2.4602 -2.4596 -1.9120 -1.9103 0.3409 0.3432 1.2300 1.2340 1.5333 1.5350 2.4075 2.4093 3.0476 3.0490 3.3931 3.3996 4.6419 4.6455 5.1369 5.1404 5.7410 5.7439 6.0838 6.0878 6.3769 6.3799 6.5779 6.5811 6.9035 6.9129 7.3264 7.3281 7.4932 7.5054 8.0422 8.0538 8.3367 8.3710 8.4445 8.4696 10.1260 10.1349 10.6717 10.6755 11.1933 11.1971 11.4281 11.4380 k =-0.3421-0.1216 0.1548 ( 5101 PWs) bands (ev): -4.6231 -4.6229 -2.8299 -2.8289 -2.4752 -2.4747 -1.9219 -1.9203 0.3088 0.3109 1.2515 1.2555 1.5545 1.5561 2.3647 2.3667 3.0557 3.0572 3.4208 3.4272 4.6578 4.6612 5.1024 5.1061 5.7741 5.7769 6.0674 6.0710 6.3584 6.3609 6.5730 6.5761 6.9707 6.9809 7.3542 7.3570 7.5424 7.5528 8.0567 8.0688 8.3243 8.3562 8.4440 8.4679 10.0873 10.0964 10.6941 10.6976 11.2303 11.2350 11.4551 11.4658 k =-0.3553-0.1263 0.1607 ( 5106 PWs) bands (ev): -4.5698 -4.5696 -2.8922 -2.8913 -2.4874 -2.4870 -1.9315 -1.9300 0.2787 0.2806 1.2688 1.2726 1.5776 1.5792 2.3261 2.3283 3.0668 3.0684 3.4536 3.4600 4.6681 4.6713 5.0592 5.0632 5.8060 5.8087 6.0354 6.0386 6.3492 6.3513 6.5696 6.5726 7.0427 7.0535 7.3826 7.3873 7.5882 7.5973 8.0705 8.0829 8.3126 8.3417 8.4440 8.4665 10.0510 10.0604 10.7000 10.7035 11.2656 11.2712 11.4777 11.4854 k =-0.3684-0.1310 0.1667 ( 5104 PWs) bands (ev): -4.5157 -4.5155 -2.9562 -2.9554 -2.4974 -2.4970 -1.9408 -1.9393 0.2508 0.2526 1.2821 1.2857 1.6017 1.6032 2.2918 2.2940 3.0810 3.0826 3.4913 3.4977 4.6716 4.6746 5.0095 5.0141 5.8370 5.8396 5.9948 5.9979 6.3439 6.3458 6.5687 6.5714 7.1162 7.1273 7.4131 7.4198 7.6298 7.6381 8.0830 8.0957 8.3021 8.3280 8.4442 8.4653 10.0175 10.0270 10.6914 10.6950 11.2963 11.3020 11.4980 11.5032 k =-0.3816-0.1356 0.1726 ( 5112 PWs) bands (ev): -4.4610 -4.4607 -3.0210 -3.0203 -2.5057 -2.5054 -1.9495 -1.9481 0.2254 0.2270 1.2919 1.2952 1.6257 1.6271 2.2618 2.2641 3.0981 3.0996 3.5335 3.5398 4.6667 4.6697 4.9561 4.9616 5.8668 5.8692 5.9519 5.9548 6.3385 6.3402 6.5704 6.5729 7.1874 7.1983 7.4471 7.4562 7.6666 7.6744 8.0934 8.1070 8.2938 8.3158 8.4445 8.4642 9.9867 9.9963 10.6725 10.6762 11.3137 11.3186 11.5285 11.5321 k =-0.3947-0.1403 0.1786 ( 5113 PWs) bands (ev): -4.4060 -4.4058 -3.0859 -3.0852 -2.5125 -2.5122 -1.9576 -1.9564 0.2026 0.2040 1.2988 1.3018 1.6483 1.6497 2.2361 2.2384 3.1176 3.1192 3.5798 3.5860 4.6517 4.6550 4.9025 4.9089 5.8941 5.8957 5.9122 5.9149 6.3313 6.3330 6.5741 6.5763 7.2523 7.2625 7.4862 7.4981 7.6981 7.7056 8.1005 8.1165 8.2888 8.3061 8.4449 8.4631 9.9589 9.9683 10.6476 10.6512 11.3141 11.3177 11.5692 11.5720 k =-0.4079-0.1450 0.1845 ( 5118 PWs) bands (ev): -4.3514 -4.3512 -3.1498 -3.1492 -2.5181 -2.5178 -1.9650 -1.9639 0.1824 0.1836 1.3036 1.3062 1.6687 1.6701 2.2147 2.2170 3.1392 3.1407 3.6295 3.6356 4.6253 4.6288 4.8524 4.8594 5.8721 5.8752 5.9225 5.9256 6.3224 6.3241 6.5790 6.5809 7.3078 7.3166 7.5316 7.5462 7.7242 7.7316 8.1028 8.1231 8.2882 8.3010 8.4451 8.4619 9.9341 9.9432 10.6199 10.6234 11.3011 11.3039 11.6112 11.6140 k =-0.4211-0.1497 0.1905 ( 5126 PWs) bands (ev): -4.2978 -4.2976 -3.2119 -3.2114 -2.5226 -2.5224 -1.9716 -1.9707 0.1649 0.1660 1.3066 1.3088 1.6865 1.6878 2.1973 2.1994 3.1619 3.1633 3.6819 3.6877 4.5871 4.5907 4.8086 4.8156 5.8408 5.8436 5.9464 5.9492 6.3127 6.3143 6.5840 6.5856 7.3524 7.3596 7.5824 7.5992 7.7451 7.7527 8.0995 8.1248 8.2924 8.3025 8.4450 8.4603 9.9125 9.9210 10.5920 10.5952 11.2801 11.2824 11.6471 11.6499 k =-0.4342-0.1544 0.1964 ( 5127 PWs) bands (ev): -4.2464 -4.2462 -3.2709 -3.2705 -2.5262 -2.5261 -1.9774 -1.9766 0.1501 0.1510 1.3084 1.3103 1.7012 1.7024 2.1837 2.1856 3.1848 3.1861 3.7359 3.7414 4.5393 4.5426 4.7722 4.7785 5.8152 5.8177 5.9674 5.9701 6.3032 6.3047 6.5887 6.5900 7.3870 7.3926 7.6354 7.6531 7.7615 7.7700 8.0912 8.1202 8.3011 8.3110 8.4443 8.4584 9.8940 9.9018 10.5657 10.5685 11.2553 11.2574 11.6742 11.6768 k =-0.4474-0.1590 0.2024 ( 5131 PWs) bands (ev): -4.1984 -4.1983 -3.3252 -3.3248 -2.5291 -2.5289 -1.9822 -1.9815 0.1381 0.1388 1.3094 1.3109 1.7129 1.7140 2.1733 2.1750 3.2065 3.2076 3.7899 3.7951 4.4858 4.4888 4.7425 4.7477 5.7955 5.7977 5.9851 5.9875 6.2946 6.2961 6.5925 6.5935 7.4134 7.4177 7.6862 7.7024 7.7748 7.7857 8.0789 8.1094 8.3139 8.3244 8.4429 8.4559 9.8788 9.8855 10.5423 10.5446 11.2303 11.2321 11.6932 11.6955 k =-0.4605-0.1637 0.2083 ( 5132 PWs) bands (ev): -4.1561 -4.1560 -3.3726 -3.3723 -2.5312 -2.5311 -1.9860 -1.9855 0.1287 0.1292 1.3099 1.3110 1.7218 1.7226 2.1659 2.1672 3.2256 3.2265 3.8419 3.8464 4.4320 4.4347 4.7188 4.7228 5.7813 5.7830 5.9990 6.0010 6.2877 6.2890 6.5954 6.5962 7.4331 7.4363 7.7291 7.7400 7.7881 7.8037 8.0647 8.0938 8.3290 8.3394 8.4409 8.4526 9.8671 9.8724 10.5229 10.5247 11.2077 11.2091 11.7059 11.7076 k =-0.4737-0.1684 0.2143 ( 5131 PWs) bands (ev): -4.1222 -4.1221 -3.4101 -3.4099 -2.5326 -2.5325 -1.9888 -1.9884 0.1221 0.1224 1.3101 1.3109 1.7279 1.7284 2.1610 2.1619 3.2406 3.2412 3.8878 3.8914 4.3839 4.3861 4.7014 4.7040 5.7719 5.7730 6.0091 6.0105 6.2828 6.2838 6.5974 6.5979 7.4470 7.4490 7.7562 7.7608 7.8072 7.8256 8.0517 8.0759 8.3438 8.3527 8.4390 8.4486 9.8589 9.8626 10.5084 10.5097 11.1898 11.1909 11.7139 11.7151 k =-0.4868-0.1731 0.2202 ( 5127 PWs) bands (ev): -4.0999 -4.0998 -3.4346 -3.4345 -2.5335 -2.5334 -1.9904 -1.9902 0.1181 0.1183 1.3103 1.3106 1.7315 1.7318 2.1583 2.1588 3.2503 3.2506 3.9215 3.9235 4.3492 4.3505 4.6907 4.6920 5.7666 5.7672 6.0152 6.0160 6.2800 6.2805 6.5985 6.5988 7.4554 7.4564 7.7676 7.7692 7.8300 7.8424 8.0443 8.0586 8.3557 8.3611 8.4384 8.4441 9.8543 9.8563 10.4995 10.5002 11.1785 11.1791 11.7184 11.7189 k =-0.5000-0.1777 0.2262 ( 5124 PWs) bands (ev): -4.0920 -4.0920 -3.4432 -3.4432 -2.5337 -2.5337 -1.9909 -1.9909 0.1168 0.1168 1.3104 1.3104 1.7328 1.7328 2.1576 2.1576 3.2537 3.2537 3.9349 3.9349 4.3367 4.3367 4.6875 4.6875 5.7651 5.7651 6.0175 6.0175 6.2793 6.2793 6.5990 6.5990 7.4586 7.4586 7.7709 7.7709 7.8442 7.8442 8.0467 8.0467 8.3621 8.3621 8.4402 8.4402 9.8535 9.8535 10.4968 10.4968 11.1748 11.1748 11.7200 11.7200 k =-0.5000-0.6444 0.2039 ( 5106 PWs) bands (ev): -3.7518 -3.7518 -3.1686 -3.1686 -2.7900 -2.7900 -2.5577 -2.5577 0.5055 0.5055 0.5117 0.5117 1.1739 1.1739 2.3047 2.3047 3.9584 3.9584 4.0984 4.0984 4.9220 4.9220 5.3874 5.3874 5.8388 5.8388 6.1636 6.1636 6.3561 6.3561 6.4447 6.4447 6.5655 6.5655 6.9535 6.9535 7.9747 7.9747 8.0951 8.0951 8.3342 8.3342 8.6860 8.6860 10.6413 10.6413 11.0760 11.0760 11.4345 11.4345 11.8687 11.8687 k =-0.4909-0.6327 0.2001 ( 5109 PWs) bands (ev): -3.7513 -3.7513 -3.1681 -3.1681 -2.7973 -2.7968 -2.5530 -2.5524 0.5044 0.5061 0.5137 0.5152 1.1726 1.1734 2.3089 2.3093 3.9461 3.9490 4.1080 4.1109 4.9202 4.9210 5.3767 5.3779 5.8380 5.8385 6.1632 6.1653 6.3532 6.3560 6.4459 6.4471 6.5726 6.5742 6.9538 6.9550 7.9726 7.9753 8.0925 8.0958 8.3351 8.3361 8.6852 8.6857 10.6374 10.6380 11.0648 11.0670 11.4335 11.4360 11.8604 11.8635 k =-0.4818-0.6209 0.1964 ( 5107 PWs) bands (ev): -3.7497 -3.7497 -3.1670 -3.1668 -2.8168 -2.8159 -2.5399 -2.5388 0.5042 0.5064 0.5212 0.5228 1.1698 1.1713 2.3215 2.3224 3.9198 3.9242 4.1336 4.1379 4.9158 4.9174 5.3474 5.3498 5.8360 5.8370 6.1611 6.1649 6.3502 6.3547 6.4516 6.4540 6.5939 6.5964 6.9560 6.9585 7.9693 7.9745 8.0880 8.0944 8.3389 8.3408 8.6833 8.6842 10.6264 10.6274 11.0369 11.0407 11.4331 11.4376 11.8452 11.8493 k =-0.4727-0.6092 0.1927 ( 5105 PWs) bands (ev): -3.7471 -3.7471 -3.1654 -3.1652 -2.8447 -2.8436 -2.5215 -2.5201 0.5046 0.5069 0.5325 0.5341 1.1665 1.1688 2.3418 2.3431 3.8884 3.8933 4.1656 4.1705 4.9091 4.9115 5.3040 5.3073 5.8325 5.8340 6.1516 6.1563 6.3497 6.3545 6.4646 6.4681 6.6253 6.6283 6.9605 6.9644 7.9650 7.9723 8.0822 8.0913 8.3452 8.3477 8.6804 8.6816 10.6079 10.6091 10.9994 11.0043 11.4330 11.4386 11.8264 11.8305 k =-0.4636-0.5975 0.1890 ( 5104 PWs) bands (ev): -3.7436 -3.7436 -3.1644 -3.1641 -2.8774 -2.8761 -2.5004 -2.4989 0.5051 0.5076 0.5470 0.5484 1.1643 1.1673 2.3684 2.3700 3.8562 3.8614 4.1992 4.2043 4.9005 4.9037 5.2512 5.2554 5.8267 5.8286 6.1332 6.1379 6.3491 6.3533 6.4866 6.4910 6.6633 6.6663 6.9683 6.9735 7.9601 7.9691 8.0755 8.0868 8.3536 8.3565 8.6765 8.6781 10.5818 10.5830 10.9596 10.9653 11.4319 11.4382 11.8041 11.8080 k =-0.4545-0.5858 0.1853 ( 5104 PWs) bands (ev): -3.7392 -3.7391 -3.1653 -3.1650 -2.9112 -2.9100 -2.4783 -2.4767 0.5051 0.5078 0.5637 0.5651 1.1652 1.1688 2.3997 2.4017 3.8256 3.8308 4.2317 4.2369 4.8907 4.8946 5.1937 5.1985 5.8175 5.8199 6.1087 6.1130 6.3449 6.3486 6.5155 6.5203 6.7038 6.7067 6.9814 6.9879 7.9550 7.9653 8.0685 8.0815 8.3635 8.3667 8.6719 8.6736 10.5486 10.5497 10.9226 10.9290 11.4286 11.4354 11.7782 11.7819 k =-0.4455-0.5741 0.1816 ( 5101 PWs) bands (ev): -3.7340 -3.7340 -3.1707 -3.1704 -2.9423 -2.9411 -2.4561 -2.4545 0.5040 0.5068 0.5818 0.5831 1.1711 1.1753 2.4338 2.4361 3.7980 3.8032 4.2614 4.2667 4.8803 4.8849 5.1350 5.1405 5.8040 5.8068 6.0816 6.0855 6.3367 6.3403 6.5465 6.5512 6.7412 6.7441 7.0036 7.0111 7.9502 7.9613 8.0616 8.0758 8.3745 8.3777 8.6666 8.6685 10.5098 10.5110 10.8908 10.8981 11.4218 11.4290 11.7494 11.7528 k =-0.4364-0.5624 0.1779 ( 5101 PWs) bands (ev): -3.7283 -3.7283 -3.1842 -3.1837 -2.9662 -2.9652 -2.4342 -2.4326 0.5011 0.5041 0.6005 0.6018 1.1837 1.1884 2.4687 2.4712 3.7750 3.7802 4.2868 4.2919 4.8701 4.8752 5.0784 5.0844 5.7853 5.7884 6.0542 6.0577 6.3256 6.3294 6.5758 6.5805 6.7687 6.7712 7.0391 7.0472 7.9463 7.9578 8.0552 8.0704 8.3859 8.3891 8.6608 8.6628 10.4678 10.4696 10.8648 10.8728 11.4098 11.4174 11.7184 11.7216 k =-0.4273-0.5506 0.1742 ( 5097 PWs) bands (ev): -3.7225 -3.7224 -3.2082 -3.2077 -2.9793 -2.9784 -2.4128 -2.4112 0.4959 0.4990 0.6194 0.6206 1.2042 1.2092 2.5023 2.5051 3.7580 3.7631 4.3064 4.3113 4.8603 4.8659 5.0266 5.0331 5.7611 5.7643 6.0277 6.0309 6.3131 6.3171 6.6021 6.6067 6.7815 6.7834 7.0893 7.0974 7.9438 7.9555 8.0494 8.0653 8.3974 8.4007 8.6548 8.6567 10.4254 10.4281 10.8437 10.8526 11.3915 11.3994 11.6863 11.6893 k =-0.4182-0.5389 0.1705 ( 5101 PWs) bands (ev): -3.7169 -3.7168 -3.2423 -3.2417 -2.9812 -2.9804 -2.3921 -2.3905 0.4881 0.4911 0.6384 0.6395 1.2328 1.2380 2.5325 2.5355 3.7486 3.7536 4.3187 4.3234 4.8505 4.8559 4.9831 4.9895 5.7318 5.7352 6.0019 6.0048 6.3000 6.3044 6.6251 6.6295 6.7790 6.7810 7.1507 7.1587 7.9431 7.9549 8.0444 8.0610 8.4083 8.4122 8.6485 8.6505 10.3852 10.3886 10.8266 10.8361 11.3659 11.3742 11.6538 11.6568 k =-0.4091-0.5272 0.1668 ( 5102 PWs) bands (ev): -3.7125 -3.7124 -3.2830 -3.2823 -2.9741 -2.9733 -2.3719 -2.3704 0.4776 0.4805 0.6578 0.6588 1.2689 1.2743 2.5575 2.5608 3.7481 3.7530 4.3228 4.3274 4.8384 4.8430 4.9521 4.9574 5.6987 5.7021 5.9760 5.9786 6.2874 6.2920 6.6450 6.6493 6.7638 6.7663 7.2180 7.2260 7.9444 7.9562 8.0404 8.0576 8.4184 8.4233 8.6421 8.6443 10.3488 10.3530 10.8124 10.8225 11.3331 11.3417 11.6217 11.6246 k =-0.4000-0.5155 0.1631 ( 5103 PWs) bands (ev): -3.7106 -3.7105 -3.3260 -3.3253 -2.9605 -2.9597 -2.3524 -2.3509 0.4648 0.4676 0.6779 0.6788 1.3114 1.3169 2.5759 2.5794 3.7578 3.7625 4.3187 4.3231 4.8213 4.8248 4.9364 4.9399 5.6631 5.6665 5.9487 5.9512 6.2759 6.2806 6.6622 6.6663 6.7384 6.7417 7.2867 7.2949 7.9473 7.9590 8.0378 8.0553 8.4274 8.4338 8.6354 8.6383 10.3174 10.3222 10.8006 10.8110 11.2939 11.3028 11.5902 11.5932 k =-0.3909-0.5038 0.1594 ( 5106 PWs) bands (ev): -3.7134 -3.7133 -3.3671 -3.3664 -2.9422 -2.9414 -2.3335 -2.3321 0.4504 0.4530 0.6989 0.6997 1.3585 1.3641 2.5871 2.5907 3.7781 3.7827 4.3069 4.3111 4.7997 4.8034 4.9334 4.9357 5.6267 5.6301 5.9192 5.9216 6.2657 6.2705 6.6751 6.6789 6.7066 6.7112 7.3535 7.3619 7.9512 7.9622 8.0372 8.0544 8.4349 8.4432 8.6285 8.6324 10.2915 10.2969 10.7903 10.8009 11.2501 11.2591 11.5598 11.5629 k =-0.3818-0.4921 0.1557 ( 5107 PWs) bands (ev): -3.7238 -3.7237 -3.4019 -3.4013 -2.9203 -2.9195 -2.3152 -2.3139 0.4352 0.4376 0.7209 0.7219 1.4084 1.4140 2.5911 2.5948 3.8091 3.8136 4.2886 4.2927 4.7776 4.7819 4.9376 4.9399 5.5911 5.5945 5.8871 5.8894 6.2571 6.2619 6.6586 6.6611 6.6973 6.7014 7.4161 7.4248 7.9544 7.9640 8.0399 8.0554 8.4409 8.4512 8.6214 8.6266 10.2713 10.2769 10.7814 10.7917 11.2041 11.2130 11.5309 11.5342 k =-0.3727-0.4803 0.1520 ( 5101 PWs) bands (ev): -3.7447 -3.7446 -3.4266 -3.4261 -2.8956 -2.8947 -2.2975 -2.2962 0.4200 0.4222 0.7443 0.7453 1.4589 1.4646 2.5891 2.5928 3.8501 3.8545 4.2655 4.2694 4.7577 4.7625 4.9444 4.9468 5.5579 5.5615 5.8523 5.8544 6.2499 6.2546 6.6143 6.6176 6.7082 6.7118 7.4728 7.4818 7.9549 7.9625 8.0469 8.0590 8.4450 8.4575 8.6138 8.6205 10.2563 10.2620 10.7731 10.7828 11.1588 11.1674 11.5041 11.5075 k =-0.3636-0.4686 0.1483 ( 5096 PWs) bands (ev): -3.7775 -3.7773 -3.4390 -3.4386 -2.8685 -2.8676 -2.2805 -2.2793 0.4054 0.4075 0.7688 0.7701 1.5078 1.5135 2.5826 2.5862 3.8998 3.9040 4.2392 4.2430 4.7411 4.7461 4.9501 4.9524 5.5289 5.5328 5.8151 5.8171 6.2439 6.2484 6.5650 6.5688 6.7196 6.7230 7.5226 7.5318 7.9502 7.9574 8.0580 8.0659 8.4472 8.4615 8.6056 8.6138 10.2459 10.2513 10.7652 10.7736 11.1176 11.1254 11.4799 11.4836 k =-0.3545-0.4569 0.1446 ( 5095 PWs) bands (ev): -3.8210 -3.8207 -3.4399 -3.4396 -2.8394 -2.8385 -2.2641 -2.2629 0.3923 0.3943 0.7947 0.7962 1.5530 1.5586 2.5741 2.5775 3.9562 3.9601 4.2114 4.2151 4.7278 4.7330 4.9514 4.9536 5.5056 5.5098 5.7763 5.7782 6.2385 6.2429 6.5140 6.5179 6.7305 6.7336 7.5647 7.5742 7.9387 7.9481 8.0722 8.0759 8.4471 8.4630 8.5964 8.6061 10.2390 10.2440 10.7566 10.7634 11.0837 11.0903 11.4587 11.4626 k =-0.3455-0.4452 0.1408 ( 5098 PWs) bands (ev): -3.8723 -3.8721 -3.4317 -3.4315 -2.8085 -2.8076 -2.2484 -2.2473 0.3812 0.3831 0.8217 0.8234 1.5920 1.5975 2.5660 2.5692 4.0161 4.0197 4.1846 4.1883 4.7177 4.7228 4.9462 4.9479 5.4888 5.4936 5.7371 5.7388 6.2331 6.2373 6.4634 6.4672 6.7407 6.7437 7.5989 7.6086 7.9211 7.9336 8.0870 8.0893 8.4447 8.4617 8.5857 8.5969 10.2347 10.2390 10.7465 10.7513 11.0599 11.0651 11.4408 11.4451 k =-0.3364-0.4335 0.1371 ( 5098 PWs) bands (ev): -3.9289 -3.9286 -3.4167 -3.4165 -2.7760 -2.7751 -2.2335 -2.2324 0.3726 0.3745 0.8498 0.8518 1.6227 1.6280 2.5608 2.5636 4.0702 4.0733 4.1669 4.1714 4.7102 4.7152 4.9329 4.9343 5.4782 5.4836 5.6995 5.7013 6.2261 6.2303 6.4159 6.4192 6.7503 6.7532 7.6250 7.6349 7.8977 7.9130 8.1009 8.1055 8.4399 8.4575 8.5734 8.5860 10.2321 10.2354 10.7336 10.7370 11.0479 11.0518 11.4264 11.4310 k =-0.3273-0.4218 0.1334 ( 5097 PWs) bands (ev): -3.9887 -3.9884 -3.3967 -3.3965 -2.7422 -2.7413 -2.2193 -2.2183 0.3669 0.3687 0.8789 0.8812 1.6435 1.6485 2.5607 2.5631 4.0856 4.0885 4.1899 4.1951 4.7048 4.7095 4.9116 4.9129 5.4708 5.4766 5.6675 5.6696 6.2151 6.2198 6.3748 6.3775 6.7595 6.7622 7.6431 7.6534 7.8682 7.8858 8.1149 8.1218 8.4325 8.4502 8.5592 8.5733 10.2305 10.2327 10.7167 10.7207 11.0475 11.0509 11.4153 11.4201 k =-0.3182-0.4101 0.1297 ( 5106 PWs) bands (ev): -4.0504 -4.0501 -3.3726 -3.3724 -2.7072 -2.7062 -2.2060 -2.2050 0.3644 0.3662 0.9088 0.9113 1.6532 1.6579 2.5670 2.5688 4.0653 4.0678 4.2494 4.2542 4.7006 4.7050 4.8838 4.8855 5.4606 5.4665 5.6472 5.6498 6.1967 6.2022 6.3441 6.3463 6.7680 6.7707 7.6530 7.6636 7.8329 7.8523 8.1286 8.1372 8.4227 8.4400 8.5432 8.5591 10.2294 10.2307 10.6960 10.7018 11.0576 11.0612 11.4065 11.4116 k =-0.3091-0.3983 0.1260 ( 5108 PWs) bands (ev): -4.1130 -4.1127 -3.3454 -3.3452 -2.6711 -2.6702 -2.1934 -2.1925 0.3654 0.3673 0.9393 0.9421 1.6517 1.6560 2.5801 2.5815 4.0368 4.0389 4.3145 4.3188 4.6973 4.7012 4.8525 4.8553 5.4412 5.4466 5.6448 5.6480 6.1691 6.1755 6.3259 6.3282 6.7761 6.7788 7.6540 7.6647 7.7931 7.8133 8.1412 8.1510 8.4104 8.4273 8.5259 8.5442 10.2281 10.2297 10.6720 10.6796 11.0759 11.0801 11.3982 11.4036 k =-0.3000-0.3866 0.1223 ( 5108 PWs) bands (ev): -4.1759 -4.1757 -3.3154 -3.3151 -2.6342 -2.6333 -2.1818 -2.1809 0.3700 0.3720 0.9701 0.9732 1.6398 1.6438 2.5995 2.6004 4.0060 4.0077 4.3740 4.3779 4.6949 4.6985 4.8226 4.8269 5.4114 5.4163 5.6610 5.6647 6.1347 6.1414 6.3184 6.3209 6.7836 6.7864 7.6433 7.6526 7.7531 7.7721 8.1523 8.1623 8.3959 8.4124 8.5084 8.5293 10.2267 10.2294 10.6442 10.6537 11.0995 11.1045 11.3869 11.3922 k =-0.2909-0.3749 0.1186 ( 5108 PWs) bands (ev): -4.2387 -4.2384 -3.2829 -3.2827 -2.5967 -2.5957 -2.1709 -2.1701 0.3785 0.3805 1.0010 1.0044 1.6192 1.6228 2.6240 2.6247 3.9742 3.9756 4.4182 4.4213 4.6941 4.6983 4.8015 4.8079 5.3751 5.3794 5.6915 5.6954 6.0972 6.1039 6.3178 6.3202 6.7906 6.7935 7.6155 7.6198 7.7218 7.7355 8.1605 8.1701 8.3798 8.3960 8.4918 8.5153 10.2251 10.2294 10.6125 10.6238 11.1243 11.1303 11.3683 11.3732 k =-0.2818-0.3632 0.1149 ( 5112 PWs) bands (ev): -4.3009 -4.3007 -3.2483 -3.2480 -2.5586 -2.5576 -2.1609 -2.1602 0.3908 0.3930 1.0316 1.0353 1.5917 1.5950 2.6520 2.6528 3.9416 3.9426 4.4364 4.4383 4.6936 4.6992 4.8020 4.8097 5.3361 5.3400 5.7318 5.7355 6.0594 6.0658 6.3207 6.3230 6.7967 6.8000 7.5649 7.5674 7.7011 7.7087 8.1642 8.1728 8.3632 8.3797 8.4773 8.5028 10.2232 10.2290 10.5772 10.5903 11.1421 11.1492 11.3448 11.3486 k =-0.2727-0.3515 0.1112 ( 5108 PWs) bands (ev): -4.3624 -4.3621 -3.2117 -3.2113 -2.5203 -2.5193 -2.1516 -2.1509 0.4069 0.4093 1.0615 1.0655 1.5593 1.5624 2.6824 2.6834 3.9080 3.9088 4.4251 4.4263 4.6884 4.6936 4.8344 4.8407 5.2967 5.3004 5.7782 5.7812 6.0235 6.0292 6.3249 6.3271 6.8019 6.8056 7.4974 7.5030 7.6850 7.6892 8.1601 8.1687 8.3482 8.3662 8.4653 8.4923 10.2201 10.2276 10.5392 10.5540 11.1356 11.1434 11.3341 11.3363 k =-0.2636-0.3398 0.1075 ( 5109 PWs) bands (ev): -4.4229 -4.4226 -3.1731 -3.1727 -2.4819 -2.4809 -2.1431 -2.1424 0.4269 0.4293 1.0899 1.0942 1.5243 1.5272 2.7138 2.7151 3.8732 3.8741 4.3924 4.3936 4.6774 4.6816 4.8903 4.8947 5.2585 5.2622 5.8260 5.8275 5.9930 5.9974 6.3287 6.3309 6.8057 6.8100 7.4230 7.4301 7.6694 7.6727 8.1451 8.1562 8.3369 8.3586 8.4561 8.4839 10.2151 10.2242 10.5005 10.5168 11.0938 11.1016 11.3524 11.3540 k =-0.2545-0.3280 0.1038 ( 5103 PWs) bands (ev): -4.4821 -4.4819 -3.1328 -3.1323 -2.4437 -2.4428 -2.1350 -2.1344 0.4505 0.4531 1.1160 1.1206 1.4887 1.4913 2.7455 2.7470 3.8368 3.8381 4.3479 4.3493 4.6628 4.6662 4.9567 4.9598 5.2230 5.2267 5.8609 5.8630 5.9791 5.9815 6.3307 6.3330 6.8075 6.8124 7.3461 7.3539 7.6536 7.6571 8.1191 8.1332 8.3315 8.3575 8.4493 8.4778 10.2070 10.2174 10.4639 10.4811 11.0307 11.0381 11.3911 11.3935 k =-0.2455-0.3163 0.1001 ( 5100 PWs) bands (ev): -4.5401 -4.5398 -3.0908 -3.0903 -2.4061 -2.4051 -2.1274 -2.1268 0.4775 0.4803 1.1383 1.1431 1.4549 1.4573 2.7769 2.7785 3.7987 3.8006 4.2986 4.3001 4.6458 4.6488 5.0240 5.0267 5.1922 5.1962 5.8603 5.8656 6.0005 6.0041 6.3296 6.3321 6.8060 6.8119 7.2709 7.2790 7.6378 7.6416 8.0838 8.0997 8.3321 8.3619 8.4446 8.4738 10.1948 10.2058 10.4325 10.4495 10.9616 10.9684 11.4390 11.4419 k =-0.2364-0.3046 0.0964 ( 5100 PWs) bands (ev): -4.5966 -4.5964 -3.0472 -3.0466 -2.3693 -2.3683 -2.1199 -2.1193 0.5076 0.5106 1.1548 1.1596 1.4259 1.4278 2.8074 2.8091 3.7588 3.7613 4.2482 4.2500 4.6272 4.6299 5.0787 5.0822 5.1750 5.1795 5.8358 5.8413 6.0486 6.0524 6.3244 6.3271 6.8002 6.8070 7.2015 7.2097 7.6223 7.6265 8.0412 8.0578 8.3372 8.3700 8.4420 8.4719 10.1780 10.1885 10.4087 10.4240 10.8945 10.9007 11.4889 11.4922 k =-0.2273-0.2929 0.0927 ( 5104 PWs) bands (ev): -4.6515 -4.6513 -3.0022 -3.0016 -2.3338 -2.3328 -2.1122 -2.1115 0.5403 0.5435 1.1629 1.1675 1.4051 1.4064 2.8369 2.8387 3.7170 3.7202 4.1994 4.2014 4.6073 4.6099 5.0920 5.0950 5.1990 5.2021 5.8041 5.8090 6.1029 6.1065 6.3147 6.3176 6.7886 6.7963 7.1421 7.1505 7.6076 7.6121 7.9931 8.0096 8.3452 8.3804 8.4413 8.4721 10.1573 10.1665 10.3931 10.4056 10.8340 10.8396 11.5355 11.5391 k =-0.2182-0.2812 0.0890 ( 5103 PWs) bands (ev): -4.7048 -4.7046 -2.9558 -2.9551 -2.3002 -2.2991 -2.1038 -2.1030 0.5750 0.5785 1.1606 1.1646 1.3947 1.3958 2.8654 2.8672 3.6737 3.6776 4.1537 4.1559 4.5867 4.5891 5.0749 5.0775 5.2482 5.2499 5.7705 5.7746 6.1525 6.1566 6.3021 6.3055 6.7716 6.7794 7.0961 7.1043 7.5942 7.5992 7.9411 7.9570 8.3549 8.3920 8.4426 8.4743 10.1346 10.1425 10.3845 10.3938 10.7826 10.7880 11.5746 11.5785 k =-0.2091-0.2695 0.0852 ( 5103 PWs) bands (ev): -4.7564 -4.7562 -2.9082 -2.9075 -2.2692 -2.2680 -2.0941 -2.0932 0.6108 0.6145 1.1487 1.1520 1.3945 1.3963 2.8928 2.8946 3.6294 3.6340 4.1119 4.1142 4.5656 4.5680 5.0523 5.0548 5.2938 5.2950 5.7367 5.7398 6.1824 6.1888 6.2966 6.3019 6.7516 6.7587 7.0637 7.0712 7.5827 7.5883 7.8868 7.9017 8.3654 8.4039 8.4460 8.4785 10.1125 10.1196 10.3806 10.3880 10.7421 10.7480 11.6034 11.6076 k =-0.2000-0.2577 0.0815 ( 5111 PWs) bands (ev): -4.8061 -4.8059 -2.8595 -2.8587 -2.2416 -2.2403 -2.0824 -2.0812 0.6462 0.6503 1.1309 1.1337 1.4020 1.4048 2.9192 2.9211 3.5849 3.5901 4.0742 4.0767 4.5446 4.5469 5.0295 5.0319 5.3276 5.3284 5.7033 5.7053 6.1751 6.1830 6.3155 6.3220 6.7331 6.7389 7.0425 7.0489 7.5729 7.5792 7.8324 7.8459 8.3763 8.4152 8.4521 8.4846 10.0935 10.1002 10.3799 10.3878 10.7135 10.7207 11.6217 11.6261 k =-0.1909-0.2460 0.0778 ( 5113 PWs) bands (ev): -4.8540 -4.8538 -2.8098 -2.8090 -2.2182 -2.2167 -2.0678 -2.0664 0.6793 0.6836 1.1122 1.1148 1.4140 1.4176 2.9449 2.9468 3.5413 3.5471 4.0406 4.0434 4.5240 4.5263 5.0073 5.0098 5.3459 5.3468 5.6701 5.6712 6.1407 6.1489 6.3483 6.3544 6.7207 6.7254 7.0287 7.0338 7.5633 7.5708 7.7815 7.7930 8.3873 8.4251 8.4611 8.4925 10.0794 10.0862 10.3826 10.3924 10.6972 10.7061 11.6312 11.6359 k =-0.1818-0.2343 0.0741 ( 5114 PWs) bands (ev): -4.9000 -4.8998 -2.7594 -2.7585 -2.1994 -2.1978 -2.0501 -2.0484 0.7072 0.7117 1.0978 1.1002 1.4282 1.4324 2.9699 2.9719 3.4997 3.5058 4.0110 4.0138 4.5041 4.5064 4.9856 4.9880 5.3476 5.3490 5.6365 5.6374 6.0944 6.1030 6.3776 6.3834 6.7169 6.7219 7.0192 7.0231 7.5491 7.5585 7.7408 7.7490 8.3983 8.4339 8.4728 8.5021 10.0716 10.0785 10.3900 10.4018 10.6931 10.7036 11.6349 11.6396 k =-0.1727-0.2226 0.0704 ( 5116 PWs) bands (ev): -4.9440 -4.9438 -2.7084 -2.7075 -2.1849 -2.1832 -2.0294 -2.0276 0.7262 0.7308 1.0923 1.0945 1.4432 1.4477 2.9945 2.9966 3.4608 3.4674 3.9848 3.9877 4.4852 4.4875 4.9633 4.9659 5.3338 5.3356 5.6018 5.6031 6.0427 6.0521 6.3966 6.4022 6.7223 6.7288 7.0122 7.0153 7.5230 7.5350 7.7192 7.7232 8.4093 8.4421 8.4863 8.5132 10.0708 10.0778 10.4035 10.4166 10.7006 10.7122 11.6356 11.6403 k =-0.1636-0.2109 0.0667 ( 5110 PWs) bands (ev): -4.9859 -4.9857 -2.6571 -2.6561 -2.1739 -2.1722 -2.0066 -2.0047 0.7331 0.7376 1.0994 1.1013 1.4581 1.4629 3.0190 3.0211 3.4257 3.4325 3.9617 3.9646 4.4676 4.4698 4.9393 4.9420 5.3075 5.3093 5.5661 5.5675 5.9887 5.9988 6.4033 6.4089 6.7351 6.7431 7.0069 7.0102 7.4826 7.4966 7.7198 7.7208 8.4204 8.4503 8.5011 8.5255 10.0772 10.0843 10.4238 10.4375 10.7188 10.7311 11.6358 11.6404 k =-0.1545-0.1992 0.0630 ( 5108 PWs) bands (ev): -5.0258 -5.0256 -2.6057 -2.6046 -2.1655 -2.1639 -1.9825 -1.9805 0.7269 0.7310 1.1198 1.1213 1.4729 1.4779 3.0433 3.0456 3.3949 3.4019 3.9413 3.9443 4.4514 4.4536 4.9115 4.9146 5.2725 5.2744 5.5295 5.5312 5.9332 5.9440 6.3985 6.4041 6.7505 6.7594 7.0038 7.0077 7.4338 7.4488 7.7367 7.7389 8.4317 8.4590 8.5167 8.5390 10.0910 10.0981 10.4511 10.4649 10.7472 10.7597 11.6375 11.6419 k =-0.1455-0.1875 0.0593 ( 5108 PWs) bands (ev): -5.0635 -5.0634 -2.5546 -2.5534 -2.1589 -2.1573 -1.9579 -1.9559 0.7094 0.7130 1.1513 1.1525 1.4877 1.4927 3.0679 3.0704 3.3689 3.3760 3.9235 3.9265 4.4366 4.4389 4.8776 4.8812 5.2332 5.2357 5.4927 5.4952 5.8765 5.8879 6.3842 6.3899 6.7628 6.7716 7.0030 7.0076 7.3834 7.3990 7.7659 7.7694 8.4435 8.4686 8.5327 8.5533 10.1121 10.1192 10.4847 10.4981 10.7856 10.7981 11.6421 11.6464 k =-0.1364-0.1757 0.0556 ( 5105 PWs) bands (ev): -5.0992 -5.0990 -2.5041 -2.5028 -2.1533 -2.1517 -1.9335 -1.9314 0.6833 0.6864 1.1904 1.1913 1.5028 1.5078 3.0928 3.0955 3.3477 3.3549 3.9080 3.9110 4.4232 4.4255 4.8353 4.8394 5.1942 5.1976 5.4565 5.4602 5.8190 5.8308 6.3625 6.3681 6.7672 6.7752 7.0039 7.0091 7.3370 7.3526 7.8036 7.8079 8.4561 8.4793 8.5491 8.5683 10.1408 10.1479 10.5227 10.5358 10.8341 10.8463 11.6512 11.6552 k =-0.1273-0.1640 0.0519 ( 5103 PWs) bands (ev): -5.1326 -5.1325 -2.4547 -2.4534 -2.1483 -2.1467 -1.9095 -1.9074 0.6513 0.6539 1.2336 1.2345 1.5188 1.5237 3.1183 3.1212 3.3316 3.3387 3.8946 3.8976 4.4110 4.4133 4.7836 4.7881 5.1588 5.1632 5.4217 5.4268 5.7613 5.7736 6.3350 6.3406 6.7608 6.7675 7.0049 7.0101 7.2984 7.3135 7.8467 7.8516 8.4695 8.4911 8.5658 8.5840 10.1771 10.1841 10.5632 10.5758 10.8930 10.9048 11.6657 11.6696 k =-0.1182-0.1523 0.0482 ( 5103 PWs) bands (ev): -5.1639 -5.1637 -2.4071 -2.4057 -2.1433 -2.1417 -1.8862 -1.8840 0.6151 0.6174 1.2784 1.2793 1.5364 1.5411 3.1443 3.1475 3.3203 3.3273 3.8832 3.8863 4.3993 4.4018 4.7233 4.7282 5.1279 5.1331 5.3886 5.3948 5.7050 5.7176 6.3031 6.3086 6.7423 6.7478 7.0039 7.0088 7.2702 7.2842 7.8928 7.8982 8.4840 8.5042 8.5827 8.6000 10.2212 10.2281 10.6040 10.6163 10.9618 10.9732 11.6870 11.6909 k =-0.1091-0.1406 0.0445 ( 5102 PWs) bands (ev): -5.1929 -5.1928 -2.3618 -2.3604 -2.1380 -2.1363 -1.8635 -1.8613 0.5761 0.5781 1.3227 1.3236 1.5563 1.5606 3.1711 3.1744 3.3137 3.3205 3.8739 3.8770 4.3871 4.3898 4.6575 4.6627 5.0999 5.1056 5.3574 5.3644 5.6526 5.6652 6.2681 6.2735 6.7122 6.7166 7.0001 7.0046 7.2528 7.2649 7.9398 7.9455 8.4996 8.5184 8.5999 8.6163 10.2732 10.2798 10.6435 10.6554 11.0396 11.0504 11.7163 11.7202 k =-0.1000-0.1289 0.0408 ( 5102 PWs) bands (ev): -5.2197 -5.2195 -2.3199 -2.3184 -2.1318 -2.1301 -1.8414 -1.8391 0.5354 0.5370 1.3649 1.3657 1.5788 1.5828 3.1984 3.2019 3.3117 3.3182 3.8666 3.8697 4.3722 4.3751 4.5908 4.5961 5.0719 5.0777 5.3284 5.3356 5.6068 5.6191 6.2308 6.2361 6.6720 6.6757 6.9941 6.9984 7.2439 7.2540 7.9858 7.9917 8.5160 8.5336 8.6171 8.6328 10.3330 10.3394 10.6804 10.6921 11.1238 11.1342 11.7546 11.7587 k =-0.0909-0.1172 0.0371 ( 5100 PWs) bands (ev): -5.2442 -5.2441 -2.2824 -2.2809 -2.1241 -2.1223 -1.8198 -1.8176 0.4938 0.4952 1.4039 1.4046 1.6040 1.6076 3.2260 3.2296 3.3143 3.3202 3.8611 3.8643 4.3499 4.3532 4.5300 4.5351 5.0404 5.0462 5.3022 5.3090 5.5704 5.5819 6.1922 6.1972 6.6242 6.6273 6.9873 6.9915 7.2405 7.2487 8.0293 8.0352 8.5332 8.5494 8.6345 8.6493 10.4003 10.4064 10.7144 10.7257 11.2115 11.2217 11.8028 11.8073 k =-0.0818-0.1054 0.0334 ( 5102 PWs) bands (ev): -5.2664 -5.2663 -2.2504 -2.2489 -2.1142 -2.1122 -1.7987 -1.7964 0.4522 0.4533 1.4391 1.4397 1.6316 1.6347 3.2530 3.2563 3.3222 3.3272 3.8575 3.8608 4.3138 4.3175 4.4837 4.4881 5.0030 5.0085 5.2798 5.2855 5.5450 5.5552 6.1529 6.1578 6.5716 6.5742 6.9808 6.9848 7.2400 7.2467 8.0690 8.0747 8.5507 8.5654 8.6519 8.6656 10.4744 10.4804 10.7450 10.7561 11.2991 11.3093 11.8568 11.8639 k =-0.0727-0.0937 0.0297 ( 5107 PWs) bands (ev): -5.2863 -5.2862 -2.2249 -2.2236 -2.1016 -2.0996 -1.7780 -1.7758 0.4113 0.4122 1.4704 1.4711 1.6602 1.6630 3.2773 3.2803 3.3370 3.3407 3.8557 3.8590 4.2613 4.2655 4.4555 4.4589 4.9590 4.9640 5.2619 5.2665 5.5305 5.5393 6.1136 6.1184 6.5166 6.5187 6.9750 6.9786 7.2408 7.2462 8.1042 8.1096 8.5678 8.5810 8.6691 8.6816 10.5540 10.5602 10.7725 10.7834 11.3832 11.3935 11.8904 11.9015 k =-0.0636-0.0820 0.0259 ( 5112 PWs) bands (ev): -5.3039 -5.3039 -2.2060 -2.2049 -2.0866 -2.0847 -1.7578 -1.7557 0.3721 0.3728 1.4983 1.4991 1.6887 1.6911 3.2965 3.2998 3.3593 3.3627 3.8555 3.8587 4.1986 4.2033 4.4400 4.4426 4.9097 4.9143 5.2487 5.2522 5.5259 5.5332 6.0752 6.0798 6.4615 6.4632 6.9699 6.9732 7.2420 7.2464 8.1345 8.1395 8.5841 8.5956 8.6860 8.6970 10.6368 10.6439 10.7973 10.8085 11.4612 11.4717 11.9031 11.9139 k =-0.0545-0.0703 0.0222 ( 5107 PWs) bands (ev): -5.3192 -5.3192 -2.1928 -2.1919 -2.0706 -2.0688 -1.7383 -1.7364 0.3355 0.3361 1.5230 1.5239 1.7156 1.7176 3.3114 3.3151 3.3882 3.3921 3.8567 3.8598 4.1328 4.1379 4.4309 4.4332 4.8579 4.8622 5.2397 5.2425 5.5290 5.5351 6.0384 6.0427 6.4082 6.4096 6.9657 6.9685 7.2432 7.2467 8.1601 8.1645 8.5990 8.6087 8.7021 8.7116 10.7180 10.7277 10.8215 10.8343 11.5316 11.5423 11.9112 11.9216 k =-0.0455-0.0586 0.0185 ( 5103 PWs) bands (ev): -5.3322 -5.3321 -2.1837 -2.1830 -2.0551 -2.0535 -1.7200 -1.7183 0.3024 0.3028 1.5447 1.5456 1.7396 1.7414 3.3238 3.3275 3.4213 3.4258 3.8587 3.8617 4.0684 4.0737 4.4247 4.4270 4.8071 4.8111 5.2341 5.2365 5.5379 5.5429 6.0041 6.0081 6.3586 6.3597 6.9622 6.9646 7.2441 7.2469 8.1809 8.1848 8.6121 8.6200 8.7170 8.7248 10.7845 10.7980 10.8560 10.8714 11.5941 11.6049 11.9164 11.9265 k =-0.0364-0.0469 0.0148 ( 5096 PWs) bands (ev): -5.3428 -5.3427 -2.1775 -2.1770 -2.0414 -2.0400 -1.7036 -1.7022 0.2738 0.2741 1.5634 1.5642 1.7599 1.7614 3.3347 3.3380 3.4564 3.4611 3.8611 3.8639 4.0083 4.0136 4.4199 4.4221 4.7607 4.7643 5.2311 5.2332 5.5503 5.5543 5.9732 5.9767 6.3145 6.3153 6.9594 6.9613 7.2449 7.2470 8.1975 8.2007 8.6230 8.6292 8.7301 8.7363 10.8206 10.8303 10.9213 10.9322 11.6486 11.6593 11.9183 11.9279 k =-0.0273-0.0351 0.0111 ( 5095 PWs) bands (ev): -5.3510 -5.3510 -2.1733 -2.1730 -2.0303 -2.0293 -1.6898 -1.6887 0.2505 0.2507 1.5786 1.5793 1.7761 1.7773 3.3441 3.3467 3.4914 3.4958 3.8625 3.8650 3.9558 3.9608 4.4158 4.4178 4.7216 4.7247 5.2301 5.2318 5.5640 5.5671 5.9469 5.9498 6.2776 6.2782 6.9573 6.9587 7.2454 7.2470 8.2101 8.2125 8.6317 8.6362 8.7411 8.7456 10.8381 10.8442 10.9932 11.0005 11.6952 11.7052 11.9160 11.9248 k =-0.0182-0.0234 0.0074 ( 5088 PWs) bands (ev): -5.3569 -5.3569 -2.1706 -2.1704 -2.0223 -2.0216 -1.6792 -1.6785 0.2332 0.2334 1.5899 1.5904 1.7878 1.7886 3.3514 3.3533 3.5232 3.5269 3.8598 3.8620 3.9165 3.9206 4.4124 4.4140 4.6923 4.6946 5.2301 5.2313 5.5767 5.5788 5.9266 5.9287 6.2496 6.2500 6.9559 6.9568 7.2459 7.2469 8.2190 8.2206 8.6381 8.6410 8.7494 8.7524 10.8483 10.8520 11.0540 11.0588 11.7333 11.7416 11.9100 11.9171 k =-0.0091-0.0117 0.0037 ( 5091 PWs) bands (ev): -5.3605 -5.3605 -2.1691 -2.1690 -2.0173 -2.0170 -1.6725 -1.6721 0.2226 0.2227 1.5970 1.5972 1.7949 1.7953 3.3563 3.3572 3.5472 3.5494 3.8504 3.8518 3.8978 3.8998 4.4102 4.4111 4.6745 4.6757 5.2306 5.2312 5.5858 5.5869 5.9138 5.9149 6.2322 6.2324 6.9551 6.9556 7.2462 7.2467 8.2244 8.2252 8.6422 8.6436 8.7547 8.7562 10.8541 10.8559 11.0950 11.0975 11.7609 11.7660 11.9030 11.9073 k = 0.0000 0.0000 0.0000 ( 5091 PWs) bands (ev): -5.3617 -5.3617 -2.1685 -2.1685 -2.0156 -2.0156 -1.6701 -1.6701 0.2191 0.2191 1.5995 1.5995 1.7974 1.7974 3.3583 3.3583 3.5571 3.5571 3.8446 3.8446 3.8945 3.8945 4.4097 4.4097 4.6689 4.6689 5.2310 5.2310 5.5895 5.5895 5.9097 5.9097 6.2263 6.2263 6.9550 6.9550 7.2465 7.2465 8.2264 8.2264 8.6440 8.6440 8.7570 8.7570 10.8565 10.8565 11.1103 11.1103 11.7733 11.7733 11.9010 11.9010 k = 0.0000 0.0000 0.0000 ( 5091 PWs) bands (ev): -5.3617 -5.3617 -2.1685 -2.1685 -2.0156 -2.0156 -1.6701 -1.6701 0.2191 0.2191 1.5995 1.5995 1.7974 1.7974 3.3583 3.3583 3.5571 3.5571 3.8446 3.8446 3.8945 3.8945 4.4097 4.4097 4.6689 4.6689 5.2310 5.2310 5.5895 5.5895 5.9097 5.9097 6.2263 6.2263 6.9550 6.9550 7.2465 7.2465 8.2264 8.2264 8.6440 8.6440 8.7570 8.7570 10.8565 10.8565 11.1103 11.1103 11.7733 11.7733 11.9010 11.9010 k = 0.0000 0.0000 0.0155 ( 5087 PWs) bands (ev): -5.3605 -5.3605 -2.1952 -2.1941 -1.9935 -1.9922 -1.6697 -1.6696 0.2218 0.2220 1.5960 1.5972 1.7976 1.7985 3.3525 3.3546 3.5638 3.5660 3.8335 3.8391 3.9027 3.9073 4.4074 4.4081 4.6661 4.6668 5.2319 5.2327 5.5780 5.5791 5.9245 5.9251 6.2307 6.2316 6.9552 6.9559 7.2470 7.2473 8.2247 8.2255 8.6409 8.6415 8.7562 8.7564 10.8459 10.8488 11.1049 11.1065 11.7395 11.7481 11.9109 11.9172 k = 0.0000 0.0000 0.0309 ( 5089 PWs) bands (ev): -5.3570 -5.3570 -2.2514 -2.2500 -1.9477 -1.9459 -1.6684 -1.6682 0.2302 0.2305 1.5870 1.5893 1.7991 1.8007 3.3397 3.3432 3.5838 3.5877 3.8174 3.8250 3.9242 3.9296 4.4015 4.4028 4.6588 4.6601 5.2349 5.2364 5.5508 5.5528 5.9639 5.9647 6.2446 6.2464 6.9565 6.9578 7.2489 7.2495 8.2203 8.2220 8.6322 8.6334 8.7538 8.7542 10.8178 10.8232 11.0903 11.0935 11.6726 11.6847 11.9266 11.9348 k = 0.0000 0.0000 0.0464 ( 5089 PWs) bands (ev): -5.3512 -5.3512 -2.3183 -2.3170 -1.8973 -1.8953 -1.6662 -1.6658 0.2440 0.2444 1.5734 1.5766 1.8013 1.8035 3.3238 3.3283 3.6123 3.6174 3.8031 3.8119 3.9495 3.9548 4.3925 4.3942 4.6476 4.6494 5.2386 5.2408 5.5188 5.5214 6.0178 6.0187 6.2674 6.2702 6.9590 6.9608 7.2522 7.2531 8.2131 8.2156 8.6177 8.6196 8.7502 8.7508 10.7745 10.7822 11.0667 11.0714 11.5915 11.6056 11.9283 11.9374 k = 0.0000 0.0000 0.0618 ( 5092 PWs) bands (ev): -5.3430 -5.3430 -2.3906 -2.3893 -1.8481 -1.8460 -1.6629 -1.6623 0.2628 0.2633 1.5561 1.5599 1.8035 1.8060 3.3079 3.3129 3.6442 3.6503 3.7935 3.8033 3.9761 3.9809 4.3810 4.3832 4.6336 4.6357 5.2404 5.2434 5.4911 5.4939 6.0786 6.0799 6.2985 6.3023 6.9627 6.9651 7.2569 7.2582 8.2030 8.2063 8.5975 8.6000 8.7454 8.7462 10.7192 10.7287 11.0344 11.0406 11.5034 11.5188 11.9127 11.9229 k = 0.0000 0.0000 0.0773 ( 5096 PWs) bands (ev): -5.3326 -5.3326 -2.4662 -2.4650 -1.8019 -1.7997 -1.6583 -1.6575 0.2860 0.2866 1.5359 1.5402 1.8051 1.8077 3.2936 3.2989 3.6743 3.6811 3.7916 3.8021 4.0028 4.0071 4.3678 4.3703 4.6185 4.6207 5.2376 5.2411 5.4738 5.4768 6.1417 6.1438 6.3369 6.3420 6.9680 6.9709 7.2632 7.2650 8.1896 8.1938 8.5715 8.5746 8.7396 8.7406 10.6552 10.6663 10.9939 11.0015 11.4119 11.4283 11.8815 11.8925 k = 0.0000 0.0000 0.0928 ( 5093 PWs) bands (ev): -5.3199 -5.3198 -2.5442 -2.5431 -1.7599 -1.7576 -1.6519 -1.6508 0.3131 0.3137 1.5136 1.5182 1.8058 1.8084 3.2817 3.2873 3.6971 3.7037 3.8013 3.8113 4.0296 4.0332 4.3532 4.3561 4.6042 4.6065 5.2286 5.2325 5.4701 5.4731 6.2039 6.2072 6.3818 6.3883 6.9751 6.9783 7.2711 7.2735 8.1728 8.1778 8.5400 8.5436 8.7331 8.7343 10.5857 10.5982 10.9457 10.9544 11.3199 11.3368 11.8360 11.8474 k = 0.0000 0.0000 0.1082 ( 5097 PWs) bands (ev): -5.3049 -5.3048 -2.6240 -2.6229 -1.7235 -1.7211 -1.6425 -1.6410 0.3432 0.3439 1.4897 1.4945 1.8055 1.8080 3.2728 3.2785 3.7105 3.7160 3.8215 3.8299 4.0574 4.0605 4.3368 4.3403 4.5934 4.5956 5.2153 5.2194 5.4792 5.4822 6.2628 6.2672 6.4324 6.4401 6.9842 6.9875 7.2809 7.2840 8.1521 8.1578 8.5034 8.5076 8.7257 8.7271 10.5137 10.5274 10.8905 10.8999 11.2294 11.2465 11.7768 11.7877 k = 0.0000 0.0000 0.1237 ( 5106 PWs) bands (ev): -5.2876 -5.2876 -2.7051 -2.7041 -1.6948 -1.6925 -1.6279 -1.6260 0.3757 0.3764 1.4648 1.4697 1.8042 1.8066 3.2667 3.2725 3.7174 3.7223 3.8445 3.8516 4.0880 4.0911 4.3182 4.3224 4.5884 4.5907 5.2011 5.2052 5.4980 5.5009 6.3163 6.3217 6.4875 6.4962 6.9954 6.9989 7.2928 7.2969 8.1270 8.1334 8.4624 8.4670 8.7176 8.7192 10.4415 10.4563 10.8290 10.8387 11.1422 11.1588 11.7043 11.7141 k = 0.0000 0.0000 0.1391 ( 5113 PWs) bands (ev): -5.2682 -5.2681 -2.7871 -2.7861 -1.6749 -1.6730 -1.6067 -1.6048 0.4096 0.4103 1.4392 1.4441 1.8022 1.8044 3.2635 3.2694 3.7215 3.7263 3.8631 3.8699 4.1238 4.1273 4.2967 4.3021 4.5909 4.5933 5.1894 5.1936 5.5233 5.5262 6.3631 6.3691 6.5455 6.5547 7.0090 7.0124 7.3072 7.3125 8.0970 8.1041 8.4179 8.4229 8.7088 8.7107 10.3710 10.3870 10.7624 10.7721 11.0594 11.0748 11.6202 11.6287 k = 0.0000 0.0000 0.1546 ( 5109 PWs) bands (ev): -5.2466 -5.2465 -2.8695 -2.8686 -1.6616 -1.6601 -1.5814 -1.5795 0.4441 0.4448 1.4132 1.4181 1.7998 1.8017 3.2631 3.2690 3.7243 3.7291 3.8745 3.8817 4.1655 4.1697 4.2732 4.2799 4.6014 4.6041 5.1827 5.1870 5.5529 5.5559 6.4023 6.4087 6.6041 6.6135 7.0248 7.0282 7.3246 7.3313 8.0616 8.0694 8.3711 8.3764 8.6994 8.7015 10.3035 10.3208 10.6924 10.7019 10.9812 10.9949 11.5279 11.5355 k = 0.0000 0.0000 0.1701 ( 5111 PWs) bands (ev): -5.2229 -5.2228 -2.9521 -2.9513 -1.6516 -1.6505 -1.5552 -1.5532 0.4783 0.4790 1.3871 1.3918 1.7974 1.7992 3.2651 3.2710 3.7255 3.7304 3.8795 3.8877 4.2092 4.2138 4.2526 4.2605 4.6194 4.6222 5.1826 5.1868 5.5851 5.5882 6.4336 6.4401 6.6610 6.6703 7.0422 7.0458 7.3454 7.3537 8.0205 8.0289 8.3234 8.3287 8.6894 8.6917 10.2401 10.2588 10.6205 10.6304 10.9072 10.9191 11.4322 11.4395 k = 0.0000 0.0000 0.1855 ( 5113 PWs) bands (ev): -5.1971 -5.1970 -3.0345 -3.0338 -1.6431 -1.6422 -1.5297 -1.5278 0.5116 0.5123 1.3609 1.3655 1.7954 1.7970 3.2693 3.2752 3.7240 3.7289 3.8804 3.8897 4.2152 4.2208 4.2778 4.2801 4.6435 4.6464 5.1897 5.1940 5.6190 5.6221 6.4566 6.4632 6.7136 6.7225 7.0607 7.0647 7.3699 7.3799 7.9738 7.9830 8.2757 8.2811 8.6790 8.6815 10.1813 10.2015 10.5491 10.5600 10.8369 10.8472 11.3374 11.3450 k = 0.0000 0.0000 0.2010 ( 5106 PWs) bands (ev): -5.1693 -5.1692 -3.1165 -3.1158 -1.6354 -1.6346 -1.5057 -1.5039 0.5433 0.5440 1.3348 1.3393 1.7942 1.7957 3.2755 3.2814 3.7186 3.7235 3.8792 3.8895 4.1957 4.2036 4.3304 4.3332 4.6727 4.6758 5.2045 5.2089 5.6537 5.6570 6.4715 6.4781 6.7594 6.7678 7.0797 7.0842 7.3980 7.4095 7.9224 7.9326 8.2292 8.2344 8.6681 8.6708 10.1275 10.1492 10.4804 10.4927 10.7697 10.7788 11.2476 11.2556 k = 0.0000 0.0000 0.2164 ( 5106 PWs) bands (ev): -5.1397 -5.1396 -3.1977 -3.1970 -1.6280 -1.6273 -1.4834 -1.4816 0.5728 0.5736 1.3090 1.3133 1.7939 1.7954 3.2833 3.2891 3.7088 3.7137 3.8762 3.8871 4.1808 4.1895 4.3863 4.3891 4.7062 4.7093 5.2267 5.2312 5.6888 5.6922 6.4787 6.4852 6.7963 6.8041 7.0984 7.1035 7.4285 7.4414 7.8684 7.8798 8.1843 8.1892 8.6570 8.6597 10.0787 10.1016 10.4163 10.4305 10.7054 10.7141 11.1655 11.1741 k = 0.0000 0.0000 0.2319 ( 5106 PWs) bands (ev): -5.1083 -5.1081 -3.2778 -3.2772 -1.6209 -1.6203 -1.4629 -1.4611 0.5997 0.6006 1.2835 1.2876 1.7949 1.7964 3.2924 3.2981 3.6950 3.6999 3.8705 3.8814 4.1750 4.1838 4.4419 4.4446 4.7435 4.7468 5.2559 5.2605 5.7238 5.7273 6.4784 6.4850 6.8226 6.8295 7.1163 7.1218 7.4586 7.4726 7.8156 7.8287 8.1415 8.1461 8.6457 8.6485 10.0347 10.0586 10.3588 10.3745 10.6448 10.6534 11.0930 11.1019 k = 0.0000 0.0000 0.2474 ( 5107 PWs) bands (ev): -5.0752 -5.0751 -3.3565 -3.3560 -1.6140 -1.6134 -1.4440 -1.4424 0.6240 0.6250 1.2586 1.2624 1.7971 1.7987 3.3023 3.3081 3.6779 3.6829 3.8607 3.8707 4.1805 4.1886 4.4958 4.4981 4.7843 4.7877 5.2913 5.2960 5.7583 5.7620 6.4713 6.4779 6.8373 6.8435 7.1323 7.1382 7.4826 7.4970 7.7707 7.7857 8.1011 8.1052 8.6343 8.6372 9.9952 10.0199 10.3089 10.3259 10.5887 10.5975 11.0311 11.0401 k = 0.0000 0.0000 0.2628 ( 5102 PWs) bands (ev): -5.0407 -5.0406 -3.4335 -3.4330 -1.6073 -1.6068 -1.4268 -1.4253 0.6455 0.6466 1.2342 1.2378 1.8004 1.8021 3.3128 3.3185 3.6588 3.6639 3.8465 3.8553 4.1974 4.2045 4.5470 4.5488 4.8280 4.8316 5.3319 5.3368 5.7920 5.7959 6.4579 6.4645 6.8408 6.8460 7.1450 7.1510 7.4914 7.5044 7.7446 7.7604 8.0634 8.0671 8.6230 8.6259 9.9604 9.9852 10.2671 10.2850 10.5384 10.5475 10.9800 10.9889 k = 0.0000 0.0000 0.2783 ( 5102 PWs) bands (ev): -5.0050 -5.0048 -3.5084 -3.5080 -1.6009 -1.6005 -1.4113 -1.4098 0.6643 0.6655 1.2107 1.2141 1.8049 1.8066 3.3236 3.3293 3.6386 3.6437 3.8289 3.8361 4.2243 4.2302 4.5953 4.5966 4.8738 4.8776 5.3768 5.3818 5.8246 5.8286 6.4387 6.4454 6.8342 6.8384 7.1529 7.1590 7.4779 7.4868 7.7455 7.7600 8.0290 8.0321 8.6118 8.6147 9.9301 9.9548 10.2329 10.2514 10.4953 10.5047 10.9396 10.9482 k = 0.0000 0.0000 0.2937 ( 5101 PWs) bands (ev): -4.9683 -4.9681 -3.5809 -3.5805 -1.5949 -1.5945 -1.3973 -1.3960 0.6805 0.6818 1.1882 1.1913 1.8101 1.8119 3.3343 3.3399 3.6180 3.6233 3.8093 3.8151 4.2588 4.2637 4.6408 4.6414 4.9202 4.9242 5.4247 5.4299 5.8556 5.8597 6.4145 6.4211 6.8191 6.8225 7.1549 7.1608 7.4457 7.4503 7.7674 7.7800 7.9988 8.0013 8.6007 8.6037 9.9049 9.9290 10.2055 10.2246 10.4599 10.4698 10.9095 10.9180 k = 0.0000 0.0000 0.3092 ( 5101 PWs) bands (ev): -4.9311 -4.9309 -3.6504 -3.6500 -1.5893 -1.5889 -1.3848 -1.3836 0.6944 0.6957 1.1670 1.1698 1.8159 1.8176 3.3447 3.3503 3.5976 3.6031 3.7891 3.7937 4.2986 4.3027 4.6838 4.6839 4.9655 4.9697 5.4748 5.4800 5.8845 5.8887 6.3861 6.3926 6.7976 6.8006 7.1503 7.1560 7.4043 7.4060 7.7982 7.8094 7.9743 7.9761 8.5900 8.5930 9.8848 9.9081 10.1842 10.2039 10.4323 10.4428 10.8894 10.8977 k = 0.0000 0.0000 0.3247 ( 5098 PWs) bands (ev): -4.8939 -4.8937 -3.7163 -3.7159 -1.5841 -1.5837 -1.3738 -1.3727 0.7062 0.7075 1.1472 1.1498 1.8218 1.8235 3.3547 3.3602 3.5780 3.5835 3.7696 3.7732 4.3415 4.3450 4.7243 4.7251 5.0077 5.0121 5.5258 5.5311 5.9107 5.9149 6.3548 6.3610 6.7718 6.7750 7.1396 7.1449 7.3595 7.3614 7.8283 7.8381 7.9576 7.9597 8.5795 8.5826 9.8698 9.8921 10.1689 10.1892 10.4111 10.4224 10.8781 10.8865 k = 0.0000 0.0000 0.3401 ( 5094 PWs) bands (ev): -4.8573 -4.8571 -3.7779 -3.7775 -1.5795 -1.5792 -1.3643 -1.3634 0.7161 0.7173 1.1292 1.1315 1.8277 1.8293 3.3641 3.3695 3.5596 3.5651 3.7516 3.7543 4.3851 4.3882 4.7633 4.7649 5.0447 5.0493 5.5767 5.5820 5.9334 5.9374 6.3223 6.3281 6.7444 6.7479 7.1239 7.1289 7.3160 7.3187 7.8488 7.8568 7.9538 7.9577 8.5696 8.5727 9.8597 9.8805 10.1600 10.1811 10.3942 10.4065 10.8737 10.8824 k = 0.0000 0.0000 0.3556 ( 5092 PWs) bands (ev): -4.8222 -4.8221 -3.8341 -3.8338 -1.5755 -1.5752 -1.3563 -1.3555 0.7244 0.7255 1.1133 1.1153 1.8332 1.8346 3.3729 3.3780 3.5428 3.5481 3.7356 3.7377 4.4271 4.4298 4.8012 4.8034 5.0747 5.0794 5.6261 5.6314 5.9516 5.9552 6.2905 6.2957 6.7177 6.7214 7.1051 7.1097 7.2761 7.2790 7.8547 7.8608 7.9661 7.9713 8.5602 8.5633 9.8535 9.8724 10.1586 10.1802 10.3791 10.3924 10.8714 10.8809 k = 0.0000 0.0000 0.3711 ( 5089 PWs) bands (ev): -4.7900 -4.7898 -3.8838 -3.8836 -1.5721 -1.5718 -1.3497 -1.3490 0.7310 0.7320 1.0998 1.1014 1.8381 1.8392 3.3809 3.3857 3.5279 3.5329 3.7222 3.7237 4.4653 4.4676 4.8377 4.8405 5.0963 5.1010 5.6726 5.6776 5.9645 5.9675 6.2616 6.2661 6.6937 6.6974 7.0852 7.0895 7.2412 7.2438 7.8515 7.8559 7.9874 7.9926 8.5519 8.5546 9.8504 9.8665 10.1655 10.1871 10.3631 10.3776 10.8625 10.8724 k = 0.0000 0.0000 0.3865 ( 5092 PWs) bands (ev): -4.7620 -4.7619 -3.9254 -3.9252 -1.5694 -1.5692 -1.3445 -1.3440 0.7362 0.7370 1.0889 1.0902 1.8421 1.8430 3.3881 3.3923 3.5155 3.5199 3.7116 3.7127 4.4974 4.4993 4.8721 4.8751 5.1092 5.1136 5.7143 5.7188 5.9715 5.9738 6.2379 6.2414 6.6742 6.6774 7.0667 7.0703 7.2123 7.2144 7.8459 7.8491 8.0092 8.0135 8.5448 8.5471 9.8492 9.8620 10.1807 10.2020 10.3443 10.3600 10.8408 10.8491 k = 0.0000 0.0000 0.4020 ( 5089 PWs) bands (ev): -4.7400 -4.7399 -3.9571 -3.9570 -1.5674 -1.5673 -1.3408 -1.3405 0.7400 0.7405 1.0810 1.0818 1.8451 1.8457 3.3941 3.3973 3.5062 3.5095 3.7040 3.7046 4.5217 4.5230 4.9021 4.9048 5.1145 5.1182 5.7488 5.7523 5.9734 5.9749 6.2207 6.2232 6.6600 6.6624 7.0517 7.0544 7.1908 7.1922 7.8411 7.8431 8.0270 8.0301 8.5395 8.5412 9.8494 9.8582 10.2032 10.2237 10.3215 10.3382 10.8143 10.8200 k = 0.0000 0.0000 0.4174 ( 5088 PWs) bands (ev): -4.7258 -4.7258 -3.9771 -3.9770 -1.5662 -1.5661 -1.3386 -1.3384 0.7423 0.7426 1.0763 1.0767 1.8471 1.8474 3.3985 3.4002 3.5006 3.5024 3.6994 3.6997 4.5369 4.5376 4.9238 4.9254 5.1154 5.1175 5.7725 5.7746 5.9723 5.9732 6.2107 6.2119 6.6517 6.6530 7.0421 7.0436 7.1775 7.1782 7.8381 7.8391 8.0388 8.0404 8.5362 8.5371 9.8506 9.8550 10.2307 10.2495 10.2955 10.3124 10.7950 10.7979 k = 0.0000 0.0000 0.4329 ( 5080 PWs) bands (ev): -4.7209 -4.7209 -3.9839 -3.9839 -1.5658 -1.5658 -1.3378 -1.3378 0.7432 0.7432 1.0748 1.0748 1.8478 1.8478 3.4006 3.4006 3.4993 3.4993 3.6980 3.6980 4.5423 4.5423 4.9325 4.9325 5.1158 5.1158 5.7818 5.7818 5.9717 5.9717 6.2078 6.2078 6.6494 6.6494 7.0393 7.0393 7.1733 7.1733 7.8374 7.8374 8.0434 8.0434 8.5354 8.5354 9.8525 9.8525 10.2582 10.2582 10.2864 10.2864 10.7890 10.7890 k = 0.0000-0.4666 0.4106 ( 5090 PWs) bands (ev): -3.6932 -3.6932 -3.6421 -3.6421 -3.3016 -3.3016 -2.3687 -2.3687 0.2574 0.2574 1.0647 1.0647 3.1661 3.1661 3.8056 3.8056 4.4300 4.4300 4.5293 4.5293 5.0692 5.0692 5.2970 5.2970 5.5283 5.5283 5.6970 5.6970 5.9457 5.9457 6.3339 6.3339 6.6267 6.6267 7.1378 7.1378 7.1847 7.1847 7.5690 7.5690 7.8019 7.8019 8.1031 8.1031 9.7596 9.7596 10.1519 10.1519 10.4016 10.4016 10.5940 10.5940 k = 0.0000-0.4552 0.4005 ( 5088 PWs) bands (ev): -3.7352 -3.7350 -3.6030 -3.6028 -3.2988 -3.2985 -2.3664 -2.3663 0.2583 0.2585 1.0649 1.0652 3.1573 3.1577 3.8112 3.8113 4.4084 4.4105 4.5424 4.5453 5.0682 5.0700 5.2950 5.2960 5.5262 5.5274 5.6980 5.6995 5.9431 5.9439 6.3335 6.3347 6.6237 6.6239 7.1362 7.1404 7.1856 7.1897 7.5686 7.5701 7.8018 7.8027 8.1051 8.1069 9.7604 9.7621 10.1536 10.1546 10.4013 10.4043 10.5871 10.5924 k = 0.0000-0.4439 0.3905 ( 5091 PWs) bands (ev): -3.7968 -3.7966 -3.5497 -3.5494 -3.2897 -3.2892 -2.3592 -2.3589 0.2612 0.2617 1.0656 1.0663 3.1324 3.1331 3.8269 3.8272 4.3643 4.3669 4.5673 4.5714 5.0674 5.0708 5.2896 5.2915 5.5216 5.5239 5.7025 5.7055 5.9363 5.9378 6.3336 6.3360 6.6152 6.6155 7.1335 7.1406 7.1953 7.2018 7.5692 7.5719 7.8028 7.8042 8.1126 8.1160 9.7642 9.7677 10.1600 10.1619 10.4030 10.4089 10.5749 10.5839 k = 0.0000-0.4325 0.3805 ( 5084 PWs) bands (ev): -3.8611 -3.8609 -3.5002 -3.4997 -3.2737 -3.2729 -2.3471 -2.3468 0.2661 0.2668 1.0668 1.0678 3.0939 3.0949 3.8502 3.8505 4.3119 4.3147 4.5884 4.5932 5.0671 5.0720 5.2799 5.2825 5.5155 5.5191 5.7106 5.7149 5.9257 5.9278 6.3343 6.3378 6.6022 6.6026 7.1271 7.1353 7.2160 7.2228 7.5709 7.5749 7.8048 7.8062 8.1252 8.1300 9.7707 9.7758 10.1714 10.1741 10.4060 10.4142 10.5625 10.5734 k = 0.0000-0.4211 0.3705 ( 5088 PWs) bands (ev): -3.9264 -3.9261 -3.4571 -3.4565 -3.2495 -3.2486 -2.3304 -2.3299 0.2731 0.2739 1.0685 1.0699 3.0449 3.0462 3.8777 3.8781 4.2558 4.2586 4.6012 4.6064 5.0674 5.0736 5.2646 5.2677 5.5097 5.5145 5.7221 5.7276 5.9116 5.9141 6.3358 6.3401 6.5858 6.5863 7.1168 7.1258 7.2452 7.2511 7.5740 7.5793 7.8073 7.8088 8.1420 8.1479 9.7791 9.7857 10.1883 10.1916 10.4084 10.4182 10.5549 10.5663 k = 0.0000-0.4097 0.3605 ( 5088 PWs) bands (ev): -3.9920 -3.9917 -3.4213 -3.4207 -3.2171 -3.2160 -2.3089 -2.3084 0.2821 0.2832 1.0706 1.0724 2.9881 2.9895 3.9064 3.9068 4.1980 4.2008 4.6043 4.6098 5.0678 5.0752 5.2429 5.2464 5.5054 5.5115 5.7368 5.7433 5.8947 5.8975 6.3376 6.3425 6.5677 6.5685 7.1041 7.1139 7.2790 7.2843 7.5789 7.5859 7.8096 7.8128 8.1621 8.1688 9.7890 9.7969 10.2104 10.2142 10.4087 10.4192 10.5564 10.5671 k = 0.0000-0.3983 0.3505 ( 5084 PWs) bands (ev): -4.0575 -4.0573 -3.3918 -3.3912 -3.1778 -3.1766 -2.2830 -2.2824 0.2932 0.2945 1.0730 1.0751 2.9256 2.9272 3.9332 3.9337 4.1403 4.1433 4.5981 4.6037 5.0668 5.0750 5.2153 5.2189 5.5033 5.5108 5.7543 5.7616 5.8757 5.8787 6.3389 6.3442 6.5498 6.5511 7.0903 7.1010 7.3145 7.3197 7.5859 7.5952 7.8120 7.8179 8.1844 8.1917 9.7999 9.8088 10.2365 10.2411 10.4070 10.4176 10.5687 10.5784 k = 0.0000-0.3870 0.3405 ( 5085 PWs) bands (ev): -4.1227 -4.1225 -3.3667 -3.3661 -3.1337 -3.1326 -2.2528 -2.2522 0.3064 0.3079 1.0756 1.0780 2.8591 2.8608 3.9541 3.9547 4.0858 4.0889 4.5837 4.5893 5.0621 5.0709 5.1835 5.1871 5.5030 5.5117 5.7733 5.7810 5.8560 5.8595 6.3380 6.3435 6.5349 6.5370 7.0764 7.0881 7.3489 7.3549 7.5956 7.6079 7.8147 7.8240 8.2080 8.2157 9.8119 9.8216 10.2639 10.2699 10.4058 10.4168 10.5911 10.5999 k = 0.0000-0.3756 0.3304 ( 5085 PWs) bands (ev): -4.1873 -4.1871 -3.3439 -3.3434 -3.0872 -3.0861 -2.2187 -2.2180 0.3218 0.3236 1.0781 1.0809 2.7899 2.7917 3.9583 3.9592 4.0447 4.0474 4.5628 4.5683 5.0508 5.0595 5.1509 5.1542 5.5031 5.5128 5.7906 5.7970 5.8388 5.8442 6.3329 6.3384 6.5261 6.5292 7.0631 7.0758 7.3802 7.3875 7.6088 7.6245 7.8182 7.8312 8.2321 8.2401 9.8253 9.8355 10.2886 10.2970 10.4091 10.4218 10.6217 10.6303 k = 0.0000-0.3642 0.3204 ( 5088 PWs) bands (ev): -4.2511 -4.2509 -3.3220 -3.3216 -3.0396 -3.0386 -2.1811 -2.1803 0.3395 0.3414 1.0805 1.0835 2.7189 2.7207 3.9283 3.9301 4.0336 4.0353 4.5371 4.5424 5.0297 5.0374 5.1216 5.1242 5.5018 5.5121 5.7933 5.7962 5.8365 5.8462 6.3225 6.3281 6.5257 6.5299 7.0509 7.0646 7.4070 7.4155 7.6260 7.6449 7.8227 7.8396 8.2561 8.2643 9.8406 9.8510 10.3075 10.3179 10.4212 10.4358 10.6588 10.6673 k = 0.0000-0.3528 0.3104 ( 5088 PWs) bands (ev): -4.3140 -4.3137 -3.3001 -3.2997 -2.9919 -2.9910 -2.1404 -2.1396 0.3595 0.3616 1.0824 1.0858 2.6469 2.6487 3.8785 3.8809 4.0375 4.0387 4.5079 4.5131 4.9982 5.0043 5.0965 5.0994 5.4973 5.5078 5.7787 5.7799 5.8513 5.8623 6.3082 6.3137 6.5342 6.5394 7.0400 7.0545 7.4287 7.4380 7.6471 7.6689 7.8288 7.8494 8.2795 8.2879 9.8581 9.8687 10.3210 10.3320 10.4418 10.4571 10.7001 10.7084 k = 0.0000-0.3414 0.3004 ( 5088 PWs) bands (ev): -4.3757 -4.3754 -3.2776 -3.2771 -2.9446 -2.9438 -2.0972 -2.0964 0.3818 0.3841 1.0837 1.0874 2.5745 2.5764 3.8246 3.8273 4.0405 4.0418 4.4767 4.4818 4.9594 4.9643 5.0736 5.0773 5.4882 5.4983 5.7598 5.7612 5.8678 5.8785 6.2931 6.2982 6.5501 6.5561 7.0307 7.0459 7.4453 7.4548 7.6715 7.6954 7.8371 7.8609 8.3020 8.3105 9.8783 9.8888 10.3324 10.3429 10.4660 10.4814 10.7422 10.7501 k = 0.0000-0.3301 0.2904 ( 5087 PWs) bands (ev): -4.4361 -4.4358 -3.2541 -3.2536 -2.8979 -2.8971 -2.0522 -2.0514 0.4066 0.4090 1.0840 1.0880 2.5025 2.5043 3.7707 3.7735 4.0385 4.0399 4.4445 4.4496 4.9173 4.9217 5.0506 5.0549 5.4735 5.4829 5.7401 5.7427 5.8800 5.8899 6.2804 6.2851 6.5715 6.5782 7.0228 7.0386 7.4574 7.4666 7.6978 7.7230 7.8485 7.8746 8.3236 8.3319 9.9014 9.9117 10.3448 10.3545 10.4891 10.5044 10.7809 10.7886 k = 0.0000-0.3187 0.2804 ( 5089 PWs) bands (ev): -4.4952 -4.4949 -3.2293 -3.2289 -2.8517 -2.8511 -2.0061 -2.0052 0.4338 0.4364 1.0831 1.0874 2.4312 2.4330 3.7181 3.7211 4.0301 4.0318 4.4121 4.4173 4.8744 4.8787 5.0262 5.0310 5.4532 5.4617 5.7199 5.7236 5.8856 5.8942 6.2721 6.2770 6.5969 6.6041 7.0166 7.0327 7.4658 7.4745 7.7248 7.7501 7.8639 7.8909 8.3442 8.3523 9.9275 9.9376 10.3591 10.3680 10.5090 10.5243 10.8136 10.8215 k = 0.0000-0.3073 0.2704 ( 5090 PWs) bands (ev): -4.5528 -4.5525 -3.2033 -3.2028 -2.8061 -2.8055 -1.9595 -1.9586 0.4635 0.4662 1.0807 1.0852 2.3614 2.3631 3.6676 3.6708 4.0151 4.0172 4.3802 4.3854 4.8323 4.8367 5.0003 5.0052 5.4279 5.4354 5.6980 5.7028 5.8842 5.8914 6.2687 6.2743 6.6248 6.6323 7.0122 7.0285 7.4714 7.4794 7.7516 7.7755 7.8842 7.9103 8.3638 8.3716 9.9566 9.9664 10.3748 10.3829 10.5258 10.5411 10.8411 10.8495 k = 0.0000-0.2959 0.2604 ( 5089 PWs) bands (ev): -4.6088 -4.6086 -3.1758 -3.1753 -2.7609 -2.7604 -1.9131 -1.9123 0.4957 0.4985 1.0764 1.0811 2.2933 2.2950 3.6196 3.6229 3.9941 3.9965 4.3489 4.3542 4.7917 4.7962 4.9729 4.9779 5.3984 5.4052 5.6731 5.6786 5.8769 5.8830 6.2689 6.2757 6.6538 6.6614 7.0097 7.0260 7.4747 7.4820 7.7775 7.7989 7.9093 7.9331 8.3826 8.3900 9.9884 9.9979 10.3899 10.3970 10.5424 10.5572 10.8658 10.8747 k = 0.0000-0.2845 0.2503 ( 5086 PWs) bands (ev): -4.6633 -4.6630 -3.1469 -3.1463 -2.7160 -2.7156 -1.8678 -1.8668 0.5303 0.5332 1.0701 1.0748 2.2276 2.2292 3.5744 3.5778 3.9677 3.9705 4.3182 4.3237 4.7529 4.7576 4.9446 4.9496 5.3657 5.3718 5.6441 5.6500 5.8656 5.8713 6.2708 6.2787 6.6826 6.6900 7.0095 7.0255 7.4762 7.4828 7.8030 7.8212 7.9386 7.9591 8.4007 8.4075 10.0228 10.0319 10.4006 10.4064 10.5633 10.5770 10.8895 10.8989 k = 0.0000-0.2731 0.2403 ( 5090 PWs) bands (ev): -4.7159 -4.7157 -3.1165 -3.1159 -2.6713 -2.6710 -1.8240 -1.8230 0.5671 0.5701 1.0613 1.0661 2.1648 2.1662 3.5324 3.5359 3.9371 3.9402 4.2878 4.2934 4.7160 4.7206 4.9160 4.9209 5.3306 5.3362 5.6105 5.6165 5.8523 5.8580 6.2722 6.2807 6.7096 6.7167 7.0120 7.0274 7.4762 7.4824 7.8284 7.8435 7.9709 7.9881 8.4182 8.4244 10.0593 10.0682 10.4037 10.4086 10.5927 10.6046 10.9133 10.9231 k = 0.0000-0.2618 0.2303 ( 5086 PWs) bands (ev): -4.7669 -4.7666 -3.0847 -3.0840 -2.6266 -2.6264 -1.7825 -1.7815 0.6059 0.6089 1.0503 1.0550 2.1053 2.1066 3.4937 3.4973 3.9035 3.9068 4.2575 4.2632 4.6806 4.6852 4.8876 4.8924 5.2937 5.2989 5.5725 5.5785 5.8381 5.8441 6.2713 6.2800 6.7334 6.7401 7.0172 7.0317 7.4747 7.4810 7.8548 7.8672 8.0051 8.0195 8.4351 8.4407 10.0975 10.1063 10.3983 10.4035 10.6318 10.6421 10.9375 10.9477 k = 0.0000-0.2504 0.2203 ( 5092 PWs) bands (ev): -4.8160 -4.8157 -3.0514 -3.0506 -2.5819 -2.5818 -1.7438 -1.7427 0.6459 0.6490 1.0370 1.0416 2.0495 2.0507 3.4587 3.4623 3.8681 3.8717 4.2270 4.2327 4.6466 4.6510 4.8600 4.8646 5.2556 5.2604 5.5306 5.5366 5.8237 5.8299 6.2670 6.2756 6.7526 6.7591 7.0249 7.0382 7.4721 7.4790 7.8826 7.8929 8.0404 8.0526 8.4516 8.4566 10.1365 10.1457 10.3865 10.3932 10.6797 10.6888 10.9624 10.9726 k = 0.0000-0.2390 0.2103 ( 5093 PWs) bands (ev): -4.8631 -4.8629 -3.0166 -3.0158 -2.5372 -2.5371 -1.7085 -1.7073 0.6862 0.6891 1.0226 1.0269 1.9978 1.9990 3.4273 3.4310 3.8318 3.8358 4.1959 4.2018 4.6137 4.6179 4.8339 4.8382 5.2166 5.2211 5.4859 5.4917 5.8091 5.8155 6.2588 6.2672 6.7666 6.7729 7.0344 7.0461 7.4688 7.4767 7.9120 7.9211 8.0764 8.0871 8.4676 8.4720 10.1753 10.1854 10.3721 10.3810 10.7348 10.7431 10.9881 10.9982 k = 0.0000-0.2276 0.2003 ( 5095 PWs) bands (ev): -4.9084 -4.9082 -2.9805 -2.9796 -2.4924 -2.4923 -1.6769 -1.6757 0.7243 0.7270 1.0089 1.0127 1.9504 1.9517 3.3997 3.4035 3.7958 3.8001 4.1643 4.1703 4.5816 4.5855 4.8095 4.8135 5.1769 5.1811 5.4391 5.4448 5.7944 5.8008 6.2467 6.2547 6.7750 6.7814 7.0441 7.0542 7.4650 7.4743 7.9430 7.9513 8.1127 8.1225 8.4831 8.4869 10.2111 10.2232 10.3595 10.3714 10.7958 10.8037 11.0148 11.0244 k = 0.0000-0.2162 0.1903 ( 5097 PWs) bands (ev): -4.9517 -4.9515 -2.9429 -2.9420 -2.4476 -2.4474 -1.6495 -1.6482 0.7558 0.7582 1.0004 1.0033 1.9076 1.9092 3.3759 3.3796 3.7608 3.7654 4.1322 4.1382 4.5503 4.5539 4.7871 4.7908 5.1365 5.1405 5.3914 5.3968 5.7796 5.7858 6.2310 6.2387 6.7783 6.7847 7.0526 7.0612 7.4611 7.4716 7.9751 7.9832 8.1493 8.1585 8.4980 8.5015 10.2390 10.2532 10.3567 10.3716 10.8618 10.8694 11.0427 11.0516 k = 0.0000-0.2049 0.1802 ( 5103 PWs) bands (ev): -4.9929 -4.9927 -2.9041 -2.9032 -2.4028 -2.4024 -1.6265 -1.6251 0.7736 0.7756 1.0040 1.0057 1.8694 1.8713 3.3558 3.3595 3.7275 3.7324 4.0994 4.1055 4.5197 4.5230 4.7667 4.7702 5.0954 5.0992 5.3439 5.3490 5.7645 5.7706 6.2124 6.2195 6.7766 6.7832 7.0587 7.0659 7.4571 7.4685 8.0074 8.0156 8.1859 8.1949 8.5124 8.5158 10.2536 10.2665 10.3747 10.3890 10.9316 10.9389 11.0722 11.0801 k = 0.0000-0.1935 0.1702 ( 5102 PWs) bands (ev): -5.0321 -5.0319 -2.8641 -2.8631 -2.3581 -2.3576 -1.6082 -1.6066 0.7719 0.7739 1.0251 1.0258 1.8359 1.8380 3.3392 3.3429 3.6966 3.7018 4.0661 4.0723 4.4897 4.4928 4.7483 4.7515 5.0531 5.0570 5.2978 5.3024 5.7493 5.7551 6.1913 6.1979 6.7705 6.7771 7.0615 7.0678 7.4524 7.4645 8.0392 8.0476 8.2226 8.2317 8.5265 8.5299 10.2580 10.2672 10.4114 10.4227 11.0040 11.0106 11.1046 11.1108 k = 0.0000-0.1821 0.1602 ( 5100 PWs) bands (ev): -5.0692 -5.0691 -2.8228 -2.8218 -2.3137 -2.3131 -1.5945 -1.5929 0.7522 0.7544 1.0615 1.0626 1.8068 1.8093 3.3259 3.3295 3.6684 3.6740 4.0325 4.0388 4.4606 4.4635 4.7317 4.7346 5.0094 5.0135 5.2544 5.2586 5.7342 5.7396 6.1684 6.1746 6.7600 6.7667 7.0610 7.0665 7.4465 7.4589 8.0693 8.0781 8.2594 8.2685 8.5405 8.5441 10.2606 10.2668 10.4571 10.4659 11.0756 11.0814 11.1428 11.1462 k = 0.0000-0.1707 0.1502 ( 5104 PWs) bands (ev): -5.1042 -5.1041 -2.7805 -2.7794 -2.2697 -2.2690 -1.5856 -1.5838 0.7206 0.7228 1.1083 1.1098 1.7821 1.7847 3.3156 3.3191 3.6436 3.6495 3.9986 4.0050 4.4322 4.4350 4.7164 4.7191 4.9640 4.9684 5.2151 5.2189 5.7191 5.7242 6.1443 6.1500 6.7452 6.7518 7.0576 7.0623 7.4386 7.4508 8.0969 8.1060 8.2961 8.3053 8.5548 8.5587 10.2673 10.2714 10.5070 10.5143 11.1354 11.1443 11.1911 11.1988 k = 0.0000-0.1593 0.1402 ( 5107 PWs) bands (ev): -5.1371 -5.1369 -2.7371 -2.7360 -2.2264 -2.2256 -1.5812 -1.5794 0.6818 0.6839 1.1608 1.1625 1.7614 1.7642 3.3079 3.3114 3.6224 3.6286 3.9648 3.9712 4.4045 4.4072 4.7020 4.7045 4.9171 4.9217 5.1813 5.1848 5.7043 5.7090 6.1196 6.1248 6.7260 6.7324 7.0517 7.0559 7.4280 7.4399 8.1214 8.1307 8.3325 8.3419 8.5699 8.5742 10.2810 10.2836 10.5593 10.5659 11.1802 11.1910 11.2584 11.2696 k = 0.0000-0.1480 0.1302 ( 5109 PWs) bands (ev): -5.1677 -5.1676 -2.6929 -2.6917 -2.1842 -2.1832 -1.5813 -1.5793 0.6387 0.6406 1.2161 1.2179 1.7445 1.7474 3.3027 3.3061 3.6052 3.6116 3.9313 3.9376 4.3772 4.3800 4.6874 4.6900 4.8694 4.8741 5.1538 5.1571 5.6898 5.6942 6.0948 6.0995 6.7023 6.7083 7.0441 7.0478 7.4145 7.4258 8.1423 8.1516 8.3686 8.3778 8.5860 8.5907 10.3028 10.3049 10.6131 10.6195 11.2203 11.2307 11.3348 11.3466 k = 0.0000-0.1366 0.1202 ( 5107 PWs) bands (ev): -5.1962 -5.1961 -2.6478 -2.6467 -2.1434 -2.1423 -1.5853 -1.5833 0.5932 0.5950 1.2722 1.2740 1.7313 1.7342 3.2995 3.3029 3.5921 3.5987 3.8984 3.9046 4.3501 4.3528 4.6712 4.6741 4.8230 4.8272 5.1333 5.1364 5.6760 5.6799 6.0703 6.0745 6.6739 6.6794 7.0352 7.0385 7.3984 7.4088 8.1597 8.1688 8.4039 8.4128 8.6033 8.6081 10.3329 10.3353 10.6676 10.6744 11.2603 11.2703 11.4116 11.4238 k = 0.0000-0.1252 0.1101 ( 5109 PWs) bands (ev): -5.2225 -5.2224 -2.6022 -2.6009 -2.1046 -2.1034 -1.5930 -1.5909 0.5467 0.5482 1.3275 1.3294 1.7216 1.7245 3.2981 3.3016 3.5831 3.5898 3.8665 3.8725 4.3224 4.3252 4.6510 4.6548 4.7810 4.7844 5.1199 5.1229 5.6628 5.6663 6.0465 6.0503 6.6407 6.6457 7.0257 7.0286 7.3801 7.3895 8.1738 8.1826 8.4380 8.4465 8.6215 8.6264 10.3709 10.3744 10.7224 10.7298 11.3016 11.3114 11.4852 11.4978 k = 0.0000-0.1138 0.1001 ( 5103 PWs) bands (ev): -5.2465 -5.2464 -2.5560 -2.5547 -2.0686 -2.0671 -1.6036 -1.6015 0.5003 0.5016 1.3807 1.3825 1.7154 1.7182 3.2985 3.3020 3.5780 3.5847 3.8361 3.8420 4.2934 4.2963 4.6242 4.6291 4.7470 4.7497 5.1134 5.1165 5.6504 5.6536 6.0238 6.0271 6.6028 6.6073 7.0158 7.0184 7.3607 7.3690 8.1852 8.1934 8.4707 8.4785 8.6402 8.6450 10.4163 10.4209 10.7766 10.7849 11.3447 11.3545 11.5534 11.5664 k = 0.0000-0.1024 0.0901 ( 5108 PWs) bands (ev): -5.2683 -5.2682 -2.5094 -2.5082 -2.0360 -2.0344 -1.6164 -1.6142 0.4548 0.4560 1.4301 1.4319 1.7129 1.7155 3.3006 3.3041 3.5764 3.5830 3.8081 3.8136 4.2622 4.2654 4.5908 4.5965 4.7227 4.7252 5.1135 5.1166 5.6389 5.6417 6.0025 6.0054 6.5606 6.5646 7.0060 7.0082 7.3409 7.3482 8.1943 8.2018 8.5013 8.5085 8.6589 8.6634 10.4677 10.4735 10.8295 10.8388 11.3898 11.3999 11.6148 11.6282 k = 0.0000-0.0910 0.0801 ( 5108 PWs) bands (ev): -5.2878 -5.2878 -2.4628 -2.4615 -2.0082 -2.0063 -1.6303 -1.6280 0.4113 0.4123 1.4744 1.4762 1.7145 1.7167 3.3043 3.3078 3.5775 3.5839 3.7832 3.7884 4.2278 4.2315 4.5545 4.5602 4.7063 4.7088 5.1197 5.1228 5.6285 5.6309 5.9829 5.9855 6.5148 6.5182 6.9965 6.9984 7.3218 7.3281 8.2016 8.2083 8.5297 8.5361 8.6770 8.6813 10.5235 10.5303 10.8802 10.8903 11.4373 11.4478 11.6694 11.6830 k = 0.0000-0.0797 0.0701 ( 5111 PWs) bands (ev): -5.3051 -5.3050 -2.4164 -2.4150 -1.9863 -1.9842 -1.6439 -1.6416 0.3705 0.3713 1.5120 1.5138 1.7204 1.7223 3.3096 3.3132 3.5801 3.5860 3.7631 3.7680 4.1896 4.1938 4.5194 4.5246 4.6950 4.6974 5.1310 5.1341 5.6192 5.6213 5.9653 5.9676 6.4664 6.4693 6.9876 6.9892 7.3042 7.3095 8.2076 8.2135 8.5553 8.5609 8.6941 8.6979 10.5817 10.5893 10.9278 10.9384 11.4870 11.4982 11.7178 11.7313 k = 0.0000-0.0683 0.0601 ( 5110 PWs) bands (ev): -5.3201 -5.3200 -2.3704 -2.3691 -1.9718 -1.9696 -1.6558 -1.6536 0.3331 0.3338 1.5417 1.5436 1.7307 1.7323 3.3165 3.3200 3.5821 3.5875 3.7496 3.7545 4.1474 4.1523 4.4883 4.4929 4.6868 4.6890 5.1465 5.1495 5.6111 5.6128 5.9499 5.9519 6.4169 6.4194 6.9794 6.9807 7.2887 7.2930 8.2125 8.2175 8.5781 8.5828 8.7097 8.7131 10.6402 10.6484 10.9712 10.9821 11.5387 11.5504 11.7607 11.7737 k = 0.0000-0.0569 0.0501 ( 5101 PWs) bands (ev): -5.3328 -5.3327 -2.3255 -2.3241 -1.9658 -1.9637 -1.6646 -1.6626 0.3000 0.3005 1.5637 1.5654 1.7446 1.7459 3.3246 3.3280 3.5816 3.5864 3.7450 3.7504 4.1019 4.1074 4.4626 4.4664 4.6807 4.6826 5.1646 5.1674 5.6042 5.6057 5.9369 5.9386 6.3684 6.3705 6.9722 6.9733 7.2754 7.2789 8.2165 8.2207 8.5977 8.6016 8.7234 8.7263 10.6965 10.7049 11.0099 11.0205 11.5916 11.6036 11.7984 11.8103 k = 0.0000-0.0455 0.0401 ( 5102 PWs) bands (ev): -5.3432 -5.3431 -2.2822 -2.2808 -1.9688 -1.9667 -1.6698 -1.6681 0.2718 0.2722 1.5787 1.5803 1.7600 1.7611 3.3334 3.3367 3.5774 3.5817 3.7509 3.7569 4.0542 4.0603 4.4424 4.4454 4.6761 4.6777 5.1838 5.1863 5.5987 5.5998 5.9265 5.9279 6.3231 6.3248 6.9661 6.9669 7.2647 7.2673 8.2198 8.2232 8.6139 8.6171 8.7350 8.7374 10.7480 10.7560 11.0431 11.0529 11.6437 11.6557 11.8310 11.8413 k = 0.0000-0.0341 0.0300 ( 5094 PWs) bands (ev): -5.3513 -5.3512 -2.2417 -2.2404 -1.9794 -1.9775 -1.6717 -1.6703 0.2491 0.2494 1.5886 1.5899 1.7748 1.7756 3.3423 3.3451 3.5706 3.5742 3.7669 3.7735 4.0059 4.0124 4.4274 4.4296 4.6727 4.6739 5.2019 5.2040 5.5945 5.5953 5.9187 5.9198 6.2836 6.2849 6.9612 6.9618 7.2564 7.2584 8.2224 8.2249 8.6267 8.6291 8.7443 8.7461 10.7920 10.7990 11.0703 11.0786 11.6923 11.7034 11.8583 11.8665 k = 0.0000-0.0228 0.0200 ( 5091 PWs) bands (ev): -5.3570 -5.3570 -2.2060 -2.2049 -1.9947 -1.9931 -1.6715 -1.6706 0.2325 0.2327 1.5948 1.5957 1.7868 1.7873 3.3501 3.3523 3.5635 3.5662 3.7913 3.7981 3.9589 3.9655 4.4172 4.4186 4.6704 4.6713 5.2170 5.2185 5.5916 5.5921 5.9134 5.9142 6.2527 6.2536 6.9578 6.9582 7.2507 7.2520 8.2244 8.2261 8.6361 8.6376 8.7511 8.7524 10.8261 10.8313 11.0911 11.0971 11.7331 11.7422 11.8798 11.8856 k = 0.0000-0.0114 0.0100 ( 5092 PWs) bands (ev): -5.3605 -5.3605 -2.1793 -2.1786 -2.0094 -2.0084 -1.6707 -1.6702 0.2224 0.2225 1.5982 1.5987 1.7946 1.7949 3.3558 3.3570 3.5585 3.5599 3.8211 3.8273 3.9162 3.9224 4.4114 4.4121 4.6692 4.6696 5.2272 5.2279 5.5899 5.5902 5.9105 5.9109 6.2330 6.2334 6.9557 6.9559 7.2474 7.2480 8.2257 8.2265 8.6418 8.6426 8.7554 8.7560 10.8481 10.8509 11.1046 11.1078 11.7614 11.7667 11.8946 11.8977 k = 0.0000 0.0000 0.0000 ( 5091 PWs) bands (ev): -5.3617 -5.3617 -2.1685 -2.1685 -2.0156 -2.0156 -1.6701 -1.6701 0.2191 0.2191 1.5995 1.5995 1.7974 1.7974 3.3583 3.3583 3.5571 3.5571 3.8446 3.8446 3.8945 3.8945 4.4097 4.4097 4.6689 4.6689 5.2310 5.2310 5.5895 5.5895 5.9097 5.9097 6.2263 6.2263 6.9550 6.9550 7.2465 7.2465 8.2264 8.2264 8.6440 8.6440 8.7570 8.7570 10.8565 10.8565 11.1103 11.1103 11.7733 11.7733 11.9010 11.9010 Writing output data file FexSiPx4.save init_run : 3.09s CPU 12.25s WALL ( 1 calls) electrons : 982.11s CPU 996.88s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.48s CPU 1.51s WALL ( 1 calls) Called by electrons: c_bands : 982.09s CPU 996.64s WALL ( 1 calls) v_of_rho : 0.17s CPU 1.00s WALL ( 1 calls) v_h : 0.03s CPU 0.07s WALL ( 1 calls) v_xc : 0.13s CPU 0.61s WALL ( 1 calls) newd : 0.59s CPU 0.84s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.12s WALL ( 277 calls) cegterg : 911.24s CPU 922.52s WALL ( 748 calls) Called by sum_band: Called by *egterg: h_psi : 458.54s CPU 471.59s WALL ( 13593 calls) s_psi : 80.29s CPU 80.79s WALL ( 13593 calls) g_psi : 0.87s CPU 0.87s WALL ( 12568 calls) cdiaghg : 282.87s CPU 282.08s WALL ( 12845 calls) cegterg:over : 64.30s CPU 61.79s WALL ( 12568 calls) cegterg:upda : 16.06s CPU 18.78s WALL ( 12568 calls) cegterg:last : 11.34s CPU 11.97s WALL ( 1912 calls) Called by h_psi: h_psi:vloc : 311.79s CPU 321.40s WALL ( 13593 calls) h_psi:vnl : 146.33s CPU 149.24s WALL ( 13593 calls) add_vuspsi : 59.47s CPU 64.52s WALL ( 13593 calls) General routines calbec : 86.79s CPU 84.57s WALL ( 13593 calls) fft : 0.31s CPU 1.18s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 298.10s CPU 306.08s WALL ( 1257436 calls) interpolate : 0.02s CPU 0.02s WALL ( 4 calls) davcio : 0.02s CPU 1.96s WALL ( 554 calls) Parallel routines fft_scatter : 188.60s CPU 192.68s WALL ( 1257459 calls) PWSCF : 17m17.57s CPU 20m 4.36s WALL This run was terminated on: 20:50:53 3Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=